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 3l31_1_B DATA FIRST_RESID 68 DATA SEQUENCE LKVEDLEMDK IAPLAPEVSL KMAWNIMRDK NLKSIPVADG NNHLLGMLST DATA SEQUENCE SNITATYMDI WDSNILAKSA TSLDNILDTL SAEAQNINEE RKVFPGKVVV DATA SEQUENCE AAMQAESLKE FISEGDIAIA GDRAEIQAEL IELKVSLLIV TGGHTPSKEI DATA SEQUENCE IELAKKNNIT VITTPHDSFT ASRLIVQSLP VDYVMTKDNL VAVSTDDLVE DATA SEQUENCE DVKVTMSETR YSNYPVIDEN NKVVGSIARF H 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 68 L HA 0.000 nan 4.340 nan 0.000 0.249 68 L C 0.000 176.865 176.870 -0.009 0.000 1.165 68 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 68 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 69 K N 1.179 121.575 120.400 -0.008 0.000 2.144 69 K HA 0.743 5.108 4.320 0.075 0.000 0.270 69 K C 1.264 177.858 176.600 -0.010 0.000 1.005 69 K CA 0.282 56.563 56.287 -0.009 0.000 0.932 69 K CB 1.454 33.949 32.500 -0.007 0.000 1.021 69 K HN 1.790 nan 8.250 nan 0.000 0.462 70 V N 1.608 121.515 119.914 -0.012 0.000 2.317 70 V HA -0.341 3.824 4.120 0.075 0.000 0.251 70 V C 2.768 178.851 176.094 -0.018 0.000 1.065 70 V CA 2.817 65.107 62.300 -0.016 0.000 1.049 70 V CB -0.456 31.357 31.823 -0.017 0.000 0.651 70 V HN 1.068 nan 8.190 nan 0.000 0.450 71 E N -0.376 119.815 120.200 -0.015 0.000 2.204 71 E HA -0.278 4.117 4.350 0.075 0.000 0.195 71 E C 1.569 178.162 176.600 -0.012 0.000 0.990 71 E CA 1.655 58.046 56.400 -0.016 0.000 0.821 71 E CB -0.348 29.345 29.700 -0.012 0.000 0.750 71 E HN 0.609 nan 8.360 nan 0.000 0.477 72 D N 0.946 121.341 120.400 -0.009 0.000 2.084 72 D HA -0.070 4.615 4.640 0.075 0.000 0.194 72 D C 0.864 177.164 176.300 -0.001 0.000 0.990 72 D CA 0.488 54.485 54.000 -0.004 0.000 0.826 72 D CB -0.398 40.400 40.800 -0.003 0.000 0.971 72 D HN 0.125 nan 8.370 nan 0.000 0.453 73 L N 0.902 122.124 121.223 -0.002 0.000 2.498 73 L HA -0.050 4.335 4.340 0.075 0.000 0.293 73 L C 0.694 177.567 176.870 0.005 0.000 1.271 73 L CA 0.710 55.555 54.840 0.008 0.000 0.831 73 L CB -0.124 41.940 42.059 0.007 0.000 1.091 73 L HN -0.044 nan 8.230 nan 0.000 0.535 74 E N 1.579 121.802 120.200 0.039 0.000 2.166 74 E HA 0.584 4.979 4.350 0.075 0.000 0.275 74 E C -0.691 175.922 176.600 0.023 0.000 0.941 74 E CA -0.486 55.945 56.400 0.051 0.000 0.784 74 E CB 1.002 30.763 29.700 0.101 0.000 1.115 74 E HN 0.507 nan 8.360 nan 0.000 0.399 75 M N 1.103 120.659 119.600 -0.074 0.000 2.846 75 M HA 0.553 5.078 4.480 0.075 0.000 0.282 75 M C -1.235 175.028 176.300 -0.062 0.000 1.266 75 M CA -1.106 54.002 55.300 -0.320 0.000 0.766 75 M CB 1.385 33.792 32.600 -0.322 0.000 1.739 75 M HN 0.087 nan 8.290 nan 0.000 0.442 76 D N 2.258 122.625 120.400 -0.055 0.000 2.339 76 D HA 0.178 4.863 4.640 0.075 0.000 0.256 76 D C -0.574 175.720 176.300 -0.011 0.000 1.214 76 D CA 0.023 54.040 54.000 0.030 0.000 0.877 76 D CB 1.059 41.898 40.800 0.065 0.000 1.111 76 D HN 0.500 nan 8.370 nan 0.000 0.478 77 K N 2.050 122.447 120.400 -0.004 0.000 3.129 77 K HA 0.145 4.510 4.320 0.075 0.000 0.241 77 K C 0.148 176.742 176.600 -0.011 0.000 1.239 77 K CA -0.646 55.633 56.287 -0.012 0.000 1.239 77 K CB 0.111 32.605 32.500 -0.010 0.000 1.347 77 K HN 0.342 nan 8.250 nan 0.000 0.435 78 I N 1.237 121.801 120.570 -0.010 0.000 2.416 78 I HA 0.066 4.280 4.170 0.075 0.000 0.288 78 I C -0.035 176.074 176.117 -0.013 0.000 1.051 78 I CA -0.272 61.021 61.300 -0.011 0.000 1.375 78 I CB 0.691 38.684 38.000 -0.011 0.000 1.407 78 I HN 0.248 nan 8.210 nan 0.000 0.516 79 A N 9.093 131.905 122.820 -0.014 0.000 2.524 79 A HA 0.391 4.756 4.320 0.075 0.000 0.250 79 A C -2.219 175.359 177.584 -0.011 0.000 1.078 79 A CA -0.852 51.178 52.037 -0.013 0.000 0.761 79 A CB -1.102 17.891 19.000 -0.012 0.000 1.012 79 A HN 0.650 nan 8.150 nan 0.000 0.500 80 P HA 0.202 nan 4.420 nan 0.000 0.269 80 P C -0.459 176.840 177.300 -0.002 0.000 1.215 80 P CA -0.081 63.015 63.100 -0.007 0.000 0.780 80 P CB 0.361 32.056 31.700 -0.008 0.000 0.898 81 L N 1.052 122.276 121.223 0.002 0.000 2.371 81 L HA 0.396 4.781 4.340 0.075 0.000 0.272 81 L C 0.920 177.798 176.870 0.013 0.000 1.124 81 L CA -0.810 54.036 54.840 0.009 0.000 0.816 81 L CB 0.492 42.560 42.059 0.015 0.000 1.129 81 L HN 0.404 nan 8.230 nan 0.000 0.448 82 A N 5.229 128.059 122.820 0.016 0.000 2.388 82 A HA 0.365 4.729 4.320 0.075 0.000 0.257 82 A C -1.507 176.092 177.584 0.025 0.000 1.095 82 A CA -1.154 50.895 52.037 0.020 0.000 0.791 82 A CB 0.067 19.078 19.000 0.019 0.000 1.029 82 A HN 0.627 nan 8.150 nan 0.000 0.489 83 P HA -0.090 nan 4.420 nan 0.000 0.233 83 P C 0.690 178.013 177.300 0.038 0.000 1.167 83 P CA 0.911 64.029 63.100 0.030 0.000 0.770 83 P CB 0.295 32.012 31.700 0.028 0.000 0.837 84 E N -0.331 119.890 120.200 0.035 0.000 2.474 84 E HA 0.039 4.434 4.350 0.075 0.000 0.194 84 E C 0.579 177.204 176.600 0.041 0.000 1.041 84 E CA -0.018 56.405 56.400 0.037 0.000 0.874 84 E CB -0.813 28.905 29.700 0.031 0.000 0.914 84 E HN 0.005 nan 8.360 nan 0.000 0.498 85 V N 3.202 123.141 119.914 0.041 0.000 2.872 85 V HA -0.031 4.133 4.120 0.075 0.000 0.307 85 V C 0.947 177.075 176.094 0.057 0.000 1.072 85 V CA 0.438 62.765 62.300 0.045 0.000 1.148 85 V CB 1.010 32.858 31.823 0.042 0.000 0.954 85 V HN 0.425 nan 8.190 nan 0.000 0.490 86 S N 4.852 120.589 115.700 0.062 0.000 2.614 86 S HA 0.329 4.844 4.470 0.075 0.000 0.265 86 S C 1.001 175.659 174.600 0.097 0.000 1.303 86 S CA -0.624 57.621 58.200 0.075 0.000 1.000 86 S CB 0.614 63.856 63.200 0.071 0.000 0.935 86 S HN 0.489 nan 8.310 nan 0.000 0.551 87 L N 0.668 121.959 121.223 0.114 0.000 2.083 87 L HA -0.105 4.279 4.340 0.075 0.000 0.209 87 L C 2.808 179.802 176.870 0.206 0.000 1.083 87 L CA 1.632 56.562 54.840 0.151 0.000 0.752 87 L CB -0.678 41.475 42.059 0.157 0.000 0.899 87 L HN 0.860 nan 8.230 nan 0.000 0.433 88 K N 0.817 121.321 120.400 0.174 0.000 1.969 88 K HA -0.223 4.142 4.320 0.075 0.000 0.216 88 K C 2.200 178.913 176.600 0.188 0.000 1.048 88 K CA 1.878 58.276 56.287 0.184 0.000 0.948 88 K CB -0.165 32.402 32.500 0.111 0.000 0.726 88 K HN 0.126 nan 8.250 nan 0.000 0.442 89 M N 0.384 120.058 119.600 0.122 0.000 2.144 89 M HA -0.210 4.315 4.480 0.075 0.000 0.260 89 M C 2.297 178.652 176.300 0.091 0.000 1.067 89 M CA 1.865 57.217 55.300 0.087 0.000 1.095 89 M CB -0.328 32.308 32.600 0.061 0.000 1.365 89 M HN 0.343 nan 8.290 nan 0.000 0.406 90 A N -0.097 122.798 122.820 0.125 0.000 1.872 90 A HA -0.183 4.181 4.320 0.075 0.000 0.214 90 A C 2.033 179.707 177.584 0.151 0.000 1.187 90 A CA 1.028 53.134 52.037 0.115 0.000 0.614 90 A CB -1.221 17.850 19.000 0.119 0.000 0.826 90 A HN 0.831 nan 8.150 nan 0.000 0.442 91 W N 1.406 122.727 121.300 0.035 0.000 2.342 91 W HA -0.212 4.492 4.660 0.074 0.000 0.297 91 W C 1.413 177.947 176.519 0.024 0.000 1.213 91 W CA 1.828 59.195 57.345 0.036 0.000 1.251 91 W CB -0.307 29.191 29.460 0.062 0.000 1.136 91 W HN 0.382 nan 8.180 nan 0.000 0.526 92 N N 1.068 119.729 118.700 -0.065 0.000 2.104 92 N HA -0.211 4.574 4.740 0.075 0.000 0.190 92 N C 1.733 177.117 175.510 -0.211 0.000 1.024 92 N CA 2.235 55.179 53.050 -0.178 0.000 0.853 92 N CB -0.977 37.492 38.487 -0.030 0.000 1.008 92 N HN 0.298 nan 8.380 nan 0.000 0.424 93 I N 0.625 121.118 120.570 -0.128 0.000 2.252 93 I HA -0.210 4.005 4.170 0.075 0.000 0.245 93 I C 2.114 178.136 176.117 -0.158 0.000 1.102 93 I CA 0.940 62.175 61.300 -0.108 0.000 1.385 93 I CB -0.165 37.805 38.000 -0.050 0.000 1.064 93 I HN 0.075 nan 8.210 nan 0.000 0.414 94 M N -0.197 119.285 119.600 -0.197 0.000 2.099 94 M HA -0.188 4.337 4.480 0.075 0.000 0.262 94 M C 2.514 178.579 176.300 -0.392 0.000 1.067 94 M CA 1.625 56.786 55.300 -0.231 0.000 1.124 94 M CB -0.501 32.003 32.600 -0.160 0.000 1.353 94 M HN 0.092 nan 8.290 nan 0.000 0.410 95 R N 0.552 120.627 120.500 -0.709 0.000 2.105 95 R HA -0.177 4.207 4.340 0.075 0.000 0.239 95 R C 0.993 177.068 176.300 -0.375 0.000 1.135 95 R CA 1.741 57.380 56.100 -0.768 0.000 0.967 95 R CB -0.151 29.522 30.300 -1.046 0.000 0.861 95 R HN 0.357 nan 8.270 nan 0.000 0.442 96 D N -0.368 119.860 120.400 -0.286 0.000 2.348 96 D HA -0.018 4.667 4.640 0.075 0.000 0.211 96 D C 0.772 176.995 176.300 -0.129 0.000 0.998 96 D CA 0.848 54.746 54.000 -0.170 0.000 0.873 96 D CB 0.363 41.083 40.800 -0.133 0.000 0.925 96 D HN 0.203 nan 8.370 nan 0.000 0.524 97 K N 0.180 120.497 120.400 -0.138 0.000 2.387 97 K HA 0.101 4.466 4.320 0.075 0.000 0.203 97 K C -0.273 176.264 176.600 -0.104 0.000 1.030 97 K CA -0.225 56.002 56.287 -0.100 0.000 1.099 97 K CB 0.486 32.940 32.500 -0.078 0.000 0.863 97 K HN -0.190 nan 8.250 nan 0.000 0.529 98 N N 1.608 120.227 118.700 -0.135 0.000 2.696 98 N HA -0.182 4.603 4.740 0.075 0.000 0.256 98 N C -1.511 173.943 175.510 -0.094 0.000 1.031 98 N CA 0.546 53.524 53.050 -0.120 0.000 0.730 98 N CB -0.714 37.715 38.487 -0.097 0.000 0.894 98 N HN 0.188 nan 8.380 nan 0.000 0.544 99 L N 0.554 121.718 121.223 -0.098 0.000 2.322 99 L HA 0.287 4.671 4.340 0.075 0.000 0.281 99 L C 1.438 178.302 176.870 -0.010 0.000 1.014 99 L CA -0.800 54.010 54.840 -0.050 0.000 0.815 99 L CB 1.604 43.634 42.059 -0.048 0.000 1.247 99 L HN 0.191 nan 8.230 nan 0.000 0.421 100 K N 1.011 121.419 120.400 0.014 0.000 2.228 100 K HA 0.029 4.394 4.320 0.075 0.000 0.202 100 K C 0.431 177.061 176.600 0.049 0.000 1.051 100 K CA 0.558 56.873 56.287 0.047 0.000 0.960 100 K CB 0.327 32.852 32.500 0.042 0.000 0.743 100 K HN 0.693 nan 8.250 nan 0.000 0.458 101 S N -0.422 115.292 115.700 0.024 0.000 2.588 101 S HA 0.592 5.107 4.470 0.075 0.000 0.269 101 S C -1.269 173.329 174.600 -0.004 0.000 1.157 101 S CA -1.080 57.124 58.200 0.007 0.000 0.824 101 S CB 1.729 64.915 63.200 -0.023 0.000 1.126 101 S HN 0.145 nan 8.310 nan 0.000 0.464 102 I N 0.782 121.344 120.570 -0.012 0.000 2.775 102 I HA 0.561 4.775 4.170 0.075 0.000 0.295 102 I C -3.064 173.039 176.117 -0.023 0.000 1.287 102 I CA -2.525 58.767 61.300 -0.013 0.000 1.029 102 I CB 2.624 40.621 38.000 -0.005 0.000 1.282 102 I HN 0.504 nan 8.210 nan 0.000 0.426 103 P HA 0.197 nan 4.420 nan 0.000 0.271 103 P C -1.245 176.046 177.300 -0.014 0.000 1.218 103 P CA -0.165 62.921 63.100 -0.023 0.000 0.780 103 P CB 0.867 32.557 31.700 -0.017 0.000 0.901 104 V N 2.289 122.194 119.914 -0.014 0.000 2.459 104 V HA 0.759 4.924 4.120 0.075 0.000 0.295 104 V C 0.204 176.300 176.094 0.003 0.000 1.029 104 V CA -0.425 61.873 62.300 -0.003 0.000 0.874 104 V CB 1.211 33.033 31.823 -0.002 0.000 0.985 104 V HN 0.721 nan 8.190 nan 0.000 0.438 105 A N 3.203 126.030 122.820 0.010 0.000 2.515 105 A HA 0.834 5.199 4.320 0.075 0.000 0.296 105 A C -0.792 176.809 177.584 0.029 0.000 1.094 105 A CA -0.702 51.347 52.037 0.021 0.000 0.718 105 A CB 1.601 20.607 19.000 0.011 0.000 1.307 105 A HN 0.863 nan 8.150 nan 0.000 0.408 106 D N 0.065 120.493 120.400 0.048 0.000 2.414 106 D HA 0.374 5.059 4.640 0.075 0.000 0.259 106 D C 1.194 177.522 176.300 0.047 0.000 1.269 106 D CA 0.288 54.318 54.000 0.049 0.000 1.028 106 D CB 0.088 40.925 40.800 0.061 0.000 1.093 106 D HN 0.548 nan 8.370 nan 0.000 0.545 107 G N -1.364 107.463 108.800 0.045 0.000 2.848 107 G HA2 -0.127 3.878 3.960 0.075 0.000 0.208 107 G HA3 -0.127 3.878 3.960 0.075 0.000 0.208 107 G C 0.573 175.500 174.900 0.044 0.000 1.152 107 G CA -0.100 45.021 45.100 0.036 0.000 0.789 107 G HN 0.431 nan 8.290 nan 0.000 0.531 108 N N 0.454 119.201 118.700 0.078 0.000 2.200 108 N HA 0.041 4.826 4.740 0.075 0.000 0.224 108 N C 0.525 176.054 175.510 0.033 0.000 1.179 108 N CA -0.274 52.835 53.050 0.099 0.000 0.877 108 N CB 0.357 38.977 38.487 0.221 0.000 1.072 108 N HN 0.148 nan 8.380 nan 0.000 0.519 109 N N 0.639 119.344 118.700 0.009 0.000 2.741 109 N HA -0.208 4.577 4.740 0.075 0.000 0.250 109 N C -1.158 174.267 175.510 -0.140 0.000 1.115 109 N CA 0.705 53.719 53.050 -0.060 0.000 0.724 109 N CB -1.746 36.687 38.487 -0.090 0.000 1.090 109 N HN 0.478 nan 8.380 nan 0.000 0.558 110 H N -0.289 118.781 119.070 -0.001 0.000 2.487 110 H HA 0.408 5.008 4.556 0.074 0.000 0.333 110 H C 0.252 175.578 175.328 -0.003 0.000 1.114 110 H CA -0.687 55.360 56.048 -0.001 0.000 1.310 110 H CB 0.849 30.611 29.762 -0.001 0.000 1.462 110 H HN 0.150 nan 8.280 nan 0.000 0.516 111 L N 3.640 124.928 121.223 0.108 0.000 2.513 111 L HA -0.017 4.368 4.340 0.075 0.000 0.272 111 L C -0.080 176.818 176.870 0.046 0.000 1.187 111 L CA 0.710 55.581 54.840 0.051 0.000 0.895 111 L CB -0.033 42.045 42.059 0.033 0.000 1.147 111 L HN 0.739 nan 8.230 nan 0.000 0.483 112 L N 4.195 125.432 121.223 0.024 0.000 2.547 112 L HA 0.518 4.903 4.340 0.075 0.000 0.218 112 L C 0.945 177.810 176.870 -0.009 0.000 1.048 112 L CA 0.403 55.251 54.840 0.012 0.000 0.859 112 L CB 0.123 42.191 42.059 0.015 0.000 1.128 112 L HN 0.814 nan 8.230 nan 0.000 0.483 113 G N -0.920 107.868 108.800 -0.019 0.000 2.430 113 G HA2 0.449 4.454 3.960 0.075 0.000 0.300 113 G HA3 0.449 4.454 3.960 0.075 0.000 0.300 113 G C -1.739 173.126 174.900 -0.058 0.000 1.330 113 G CA -0.572 44.502 45.100 -0.044 0.000 0.813 113 G HN -0.284 nan 8.290 nan 0.000 0.487 114 M N 0.390 119.936 119.600 -0.090 0.000 2.383 114 M HA 0.584 5.108 4.480 0.075 0.000 0.325 114 M C -1.276 174.971 176.300 -0.089 0.000 1.092 114 M CA -0.861 54.376 55.300 -0.104 0.000 0.961 114 M CB 1.343 33.835 32.600 -0.179 0.000 1.672 114 M HN 0.484 nan 8.290 nan 0.000 0.438 115 L N 2.623 123.810 121.223 -0.058 0.000 2.319 115 L HA 0.556 4.941 4.340 0.075 0.000 0.281 115 L C -0.562 176.296 176.870 -0.020 0.000 1.005 115 L CA 0.287 55.105 54.840 -0.037 0.000 0.828 115 L CB 1.427 43.481 42.059 -0.008 0.000 1.227 115 L HN 0.679 nan 8.230 nan 0.000 0.415 116 S N 1.029 116.714 115.700 -0.025 0.000 2.651 116 S HA 0.335 4.850 4.470 0.075 0.000 0.291 116 S C 1.208 175.826 174.600 0.030 0.000 1.141 116 S CA 0.004 58.207 58.200 0.004 0.000 1.027 116 S CB 1.670 64.864 63.200 -0.010 0.000 1.043 116 S HN 0.800 nan 8.310 nan 0.000 0.530 117 T N -0.572 114.028 114.554 0.077 0.000 2.881 117 T HA -0.126 4.269 4.350 0.075 0.000 0.270 117 T C 1.724 176.424 174.700 0.001 0.000 1.068 117 T CA 1.463 63.619 62.100 0.093 0.000 1.131 117 T CB -0.633 68.347 68.868 0.188 0.000 0.871 117 T HN 0.526 nan 8.240 nan 0.000 0.479 118 S N 2.479 118.179 115.700 -0.000 0.000 2.399 118 S HA -0.112 4.403 4.470 0.075 0.000 0.231 118 S C 1.816 176.376 174.600 -0.066 0.000 1.022 118 S CA 1.245 59.429 58.200 -0.026 0.000 0.983 118 S CB -0.685 62.512 63.200 -0.006 0.000 0.803 118 S HN 0.712 nan 8.310 nan 0.000 0.480 119 N N 1.340 119.997 118.700 -0.072 0.000 2.300 119 N HA 0.195 4.980 4.740 0.075 0.000 0.179 119 N C 1.598 177.004 175.510 -0.173 0.000 1.016 119 N CA 0.935 53.923 53.050 -0.104 0.000 0.876 119 N CB -0.266 38.168 38.487 -0.088 0.000 0.979 119 N HN 0.342 nan 8.380 nan 0.000 0.432 120 I N 0.605 121.061 120.570 -0.190 0.000 2.163 120 I HA -0.220 3.995 4.170 0.075 0.000 0.240 120 I C 1.958 177.715 176.117 -0.600 0.000 1.081 120 I CA 1.082 62.156 61.300 -0.378 0.000 1.353 120 I CB -0.604 37.256 38.000 -0.233 0.000 1.054 120 I HN 0.166 nan 8.210 nan 0.000 0.407 121 T N 1.203 115.571 114.554 -0.310 0.000 2.607 121 T HA -0.249 4.146 4.350 0.075 0.000 0.267 121 T C 2.093 176.689 174.700 -0.172 0.000 1.049 121 T CA 1.645 63.636 62.100 -0.182 0.000 1.162 121 T CB -0.607 68.216 68.868 -0.076 0.000 0.863 121 T HN 0.478 nan 8.240 nan 0.000 0.424 122 A N 1.361 124.095 122.820 -0.143 0.000 1.958 122 A HA -0.212 4.153 4.320 0.075 0.000 0.221 122 A C 2.536 180.045 177.584 -0.125 0.000 1.178 122 A CA 2.336 54.312 52.037 -0.102 0.000 0.642 122 A CB -1.419 17.530 19.000 -0.084 0.000 0.816 122 A HN 0.529 nan 8.150 nan 0.000 0.453 123 T N -1.417 112.993 114.554 -0.240 0.000 2.867 123 T HA -0.086 4.309 4.350 0.075 0.000 0.268 123 T C 1.624 176.244 174.700 -0.134 0.000 1.057 123 T CA 1.637 63.605 62.100 -0.221 0.000 1.136 123 T CB -0.345 68.338 68.868 -0.308 0.000 0.874 123 T HN 0.605 nan 8.240 nan 0.000 0.466 124 Y N 0.591 120.867 120.300 -0.040 0.000 2.231 124 Y HA 0.176 4.771 4.550 0.076 0.000 0.294 124 Y C 2.450 178.325 175.900 -0.041 0.000 1.120 124 Y CA 0.010 58.079 58.100 -0.052 0.000 1.141 124 Y CB -0.683 37.724 38.460 -0.087 0.000 1.022 124 Y HN 0.096 nan 8.280 nan 0.000 0.523 125 M N -0.025 119.640 119.600 0.108 0.000 2.074 125 M HA -0.109 4.416 4.480 0.075 0.000 0.259 125 M C 0.180 176.501 176.300 0.035 0.000 1.079 125 M CA 1.329 56.662 55.300 0.055 0.000 1.119 125 M CB -1.257 31.360 32.600 0.027 0.000 1.297 125 M HN 0.064 nan 8.290 nan 0.000 0.416 126 D N 1.653 122.062 120.400 0.015 0.000 2.671 126 D HA 0.351 5.036 4.640 0.075 0.000 0.228 126 D C -0.126 176.186 176.300 0.019 0.000 1.102 126 D CA 0.260 54.267 54.000 0.011 0.000 1.044 126 D CB -0.880 39.918 40.800 -0.004 0.000 1.113 126 D HN 0.254 nan 8.370 nan 0.000 0.480 127 I N -1.258 119.332 120.570 0.033 0.000 2.500 127 I HA 0.555 4.770 4.170 0.075 0.000 0.286 127 I C 0.720 176.859 176.117 0.037 0.000 1.063 127 I CA -1.006 60.318 61.300 0.040 0.000 1.062 127 I CB 0.384 38.417 38.000 0.056 0.000 1.223 127 I HN 0.335 nan 8.210 nan 0.000 0.435 128 W N 2.134 123.455 121.300 0.035 0.000 2.792 128 W HA 0.297 5.002 4.660 0.075 0.000 0.262 128 W C 0.641 177.181 176.519 0.035 0.000 1.212 128 W CA 0.871 58.235 57.345 0.032 0.000 1.433 128 W CB -0.249 29.228 29.460 0.028 0.000 1.004 128 W HN 0.807 nan 8.180 nan 0.000 0.608 129 D N 1.873 122.298 120.400 0.041 0.000 2.441 129 D HA 0.212 4.897 4.640 0.075 0.000 0.243 129 D C 0.249 176.573 176.300 0.040 0.000 1.257 129 D CA 0.682 54.708 54.000 0.044 0.000 1.027 129 D CB 0.333 41.170 40.800 0.061 0.000 1.084 129 D HN 0.119 nan 8.370 nan 0.000 0.514 130 S N 2.675 118.394 115.700 0.032 0.000 2.655 130 S HA 0.169 4.684 4.470 0.075 0.000 0.265 130 S C 0.827 175.440 174.600 0.022 0.000 1.240 130 S CA -0.188 58.027 58.200 0.025 0.000 0.986 130 S CB 0.523 63.739 63.200 0.025 0.000 0.985 130 S HN 0.688 nan 8.310 nan 0.000 0.562 131 N N -0.618 118.092 118.700 0.017 0.000 2.965 131 N HA -0.175 4.609 4.740 0.075 0.000 0.232 131 N C 0.409 175.911 175.510 -0.015 0.000 0.913 131 N CA 0.910 53.966 53.050 0.010 0.000 0.981 131 N CB -1.614 36.882 38.487 0.015 0.000 1.077 131 N HN 0.496 nan 8.380 nan 0.000 0.589 132 I N 0.758 121.318 120.570 -0.017 0.000 2.264 132 I HA -0.169 4.046 4.170 0.075 0.000 0.248 132 I C 1.778 177.807 176.117 -0.147 0.000 1.111 132 I CA 1.496 62.758 61.300 -0.063 0.000 1.382 132 I CB -0.063 37.932 38.000 -0.008 0.000 1.060 132 I HN 0.315 nan 8.210 nan 0.000 0.418 133 L N -0.070 121.112 121.223 -0.068 0.000 2.083 133 L HA -0.196 4.189 4.340 0.075 0.000 0.209 133 L C 2.617 179.458 176.870 -0.049 0.000 1.083 133 L CA 1.270 56.084 54.840 -0.044 0.000 0.752 133 L CB -0.977 41.100 42.059 0.030 0.000 0.899 133 L HN 0.358 nan 8.230 nan 0.000 0.433 134 A N 0.287 123.084 122.820 -0.038 0.000 1.840 134 A HA -0.164 4.201 4.320 0.075 0.000 0.214 134 A C 2.274 179.802 177.584 -0.094 0.000 1.198 134 A CA 1.241 53.255 52.037 -0.039 0.000 0.608 134 A CB -0.362 18.631 19.000 -0.011 0.000 0.839 134 A HN 0.238 nan 8.150 nan 0.000 0.443 135 K N 0.622 120.954 120.400 -0.114 0.000 2.127 135 K HA -0.172 4.192 4.320 0.075 0.000 0.208 135 K C 1.983 178.429 176.600 -0.257 0.000 1.047 135 K CA 1.843 58.063 56.287 -0.111 0.000 0.927 135 K CB -0.333 32.149 32.500 -0.029 0.000 0.716 135 K HN 0.653 nan 8.250 nan 0.000 0.450 136 S N -0.283 115.098 115.700 -0.532 0.000 2.575 136 S HA 0.321 4.836 4.470 0.075 0.000 0.215 136 S C 0.853 175.321 174.600 -0.220 0.000 0.966 136 S CA 0.227 58.027 58.200 -0.667 0.000 0.911 136 S CB 0.429 63.034 63.200 -0.992 0.000 0.780 136 S HN 0.301 nan 8.310 nan 0.000 0.514 137 A N 0.847 123.586 122.820 -0.134 0.000 2.704 137 A HA -0.155 4.210 4.320 0.075 0.000 0.299 137 A C 0.479 178.045 177.584 -0.030 0.000 1.507 137 A CA 0.947 52.947 52.037 -0.062 0.000 0.776 137 A CB -2.772 16.206 19.000 -0.037 0.000 1.027 137 A HN 0.553 nan 8.150 nan 0.000 0.475 138 T N 1.954 116.495 114.554 -0.022 0.000 2.902 138 T HA 0.401 4.796 4.350 0.075 0.000 0.301 138 T C 0.957 175.725 174.700 0.114 0.000 1.012 138 T CA 0.658 62.778 62.100 0.033 0.000 1.151 138 T CB 0.599 69.484 68.868 0.027 0.000 0.946 138 T HN 1.462 nan 8.240 nan 0.000 0.542 139 S N 3.096 118.857 115.700 0.102 0.000 2.672 139 S HA 0.365 4.880 4.470 0.075 0.000 0.276 139 S C 1.132 175.849 174.600 0.196 0.000 1.207 139 S CA -0.976 57.307 58.200 0.139 0.000 1.002 139 S CB 0.855 64.100 63.200 0.076 0.000 0.998 139 S HN 0.511 nan 8.310 nan 0.000 0.542 140 L N 0.769 122.144 121.223 0.254 0.000 2.217 140 L HA 0.134 4.519 4.340 0.075 0.000 0.211 140 L C 1.378 178.304 176.870 0.093 0.000 1.107 140 L CA 1.832 56.802 54.840 0.217 0.000 0.783 140 L CB -0.938 41.295 42.059 0.291 0.000 0.919 140 L HN 0.812 nan 8.230 nan 0.000 0.442 141 D N -0.704 119.745 120.400 0.081 0.000 2.144 141 D HA -0.145 4.540 4.640 0.075 0.000 0.200 141 D C 1.779 178.104 176.300 0.042 0.000 0.978 141 D CA 0.937 54.968 54.000 0.051 0.000 0.833 141 D CB -0.105 40.721 40.800 0.044 0.000 0.961 141 D HN 0.293 nan 8.370 nan 0.000 0.470 142 N N 0.185 118.914 118.700 0.049 0.000 2.120 142 N HA -0.071 4.714 4.740 0.075 0.000 0.188 142 N C 1.714 177.240 175.510 0.027 0.000 1.024 142 N CA 0.660 53.736 53.050 0.042 0.000 0.852 142 N CB -0.128 38.388 38.487 0.048 0.000 1.003 142 N HN 0.253 nan 8.380 nan 0.000 0.424 143 I N 0.250 120.829 120.570 0.015 0.000 2.286 143 I HA -0.186 4.029 4.170 0.075 0.000 0.245 143 I C 1.936 178.045 176.117 -0.014 0.000 1.104 143 I CA 0.617 61.904 61.300 -0.021 0.000 1.397 143 I CB -0.180 37.768 38.000 -0.087 0.000 1.072 143 I HN 0.077 nan 8.210 nan 0.000 0.417 144 L N 0.554 121.775 121.223 -0.003 0.000 2.012 144 L HA -0.276 4.109 4.340 0.075 0.000 0.210 144 L C 2.289 179.166 176.870 0.013 0.000 1.073 144 L CA 1.960 56.800 54.840 0.002 0.000 0.748 144 L CB -0.659 41.405 42.059 0.009 0.000 0.891 144 L HN 0.329 nan 8.230 nan 0.000 0.431 145 D N -0.627 119.785 120.400 0.020 0.000 2.078 145 D HA -0.199 4.486 4.640 0.075 0.000 0.193 145 D C 1.934 178.256 176.300 0.036 0.000 0.990 145 D CA 2.046 56.062 54.000 0.027 0.000 0.827 145 D CB 0.065 40.884 40.800 0.031 0.000 0.975 145 D HN 0.114 nan 8.370 nan 0.000 0.451 146 T N -0.029 114.544 114.554 0.032 0.000 2.759 146 T HA -0.101 4.294 4.350 0.075 0.000 0.269 146 T C 1.678 176.408 174.700 0.050 0.000 1.042 146 T CA 0.928 63.047 62.100 0.032 0.000 1.140 146 T CB -0.198 68.678 68.868 0.013 0.000 0.864 146 T HN 0.199 nan 8.240 nan 0.000 0.455 147 L N 0.782 122.039 121.223 0.056 0.000 2.628 147 L HA 0.235 4.620 4.340 0.075 0.000 0.229 147 L C 0.750 177.691 176.870 0.118 0.000 1.137 147 L CA -0.170 54.743 54.840 0.122 0.000 0.909 147 L CB -0.250 41.851 42.059 0.070 0.000 1.137 147 L HN 0.107 nan 8.230 nan 0.000 0.470 148 S N 0.638 116.377 115.700 0.065 0.000 3.549 148 S HA -0.195 4.320 4.470 0.075 0.000 0.366 148 S C 0.503 175.083 174.600 -0.034 0.000 1.012 148 S CA 0.533 58.735 58.200 0.004 0.000 1.141 148 S CB -1.074 62.106 63.200 -0.033 0.000 0.910 148 S HN 0.559 nan 8.310 nan 0.000 0.471 149 A N 0.676 123.487 122.820 -0.014 0.000 2.269 149 A HA 0.727 5.092 4.320 0.075 0.000 0.319 149 A C 0.137 177.708 177.584 -0.020 0.000 1.110 149 A CA -0.668 51.355 52.037 -0.023 0.000 0.847 149 A CB 0.823 19.814 19.000 -0.016 0.000 1.161 149 A HN 0.483 nan 8.150 nan 0.000 0.497 150 E N 0.155 120.342 120.200 -0.022 0.000 2.238 150 E HA 0.547 4.942 4.350 0.075 0.000 0.267 150 E C -0.712 175.883 176.600 -0.009 0.000 0.887 150 E CA -0.886 55.505 56.400 -0.014 0.000 0.769 150 E CB 2.120 31.810 29.700 -0.017 0.000 1.187 150 E HN 0.742 nan 8.360 nan 0.000 0.416 151 A N 2.139 124.958 122.820 -0.001 0.000 2.328 151 A HA 0.193 4.557 4.320 0.075 0.000 0.284 151 A C 0.251 177.839 177.584 0.007 0.000 1.160 151 A CA -0.250 51.790 52.037 0.006 0.000 0.818 151 A CB 0.761 19.771 19.000 0.017 0.000 1.087 151 A HN 0.606 nan 8.150 nan 0.000 0.504 152 Q N 0.780 120.585 119.800 0.008 0.000 2.349 152 Q HA 0.156 4.541 4.340 0.075 0.000 0.209 152 Q C 0.270 176.278 176.000 0.014 0.000 0.920 152 Q CA 0.905 56.714 55.803 0.010 0.000 0.901 152 Q CB 0.365 29.108 28.738 0.009 0.000 1.021 152 Q HN 0.838 nan 8.270 nan 0.000 0.519 153 N N -0.583 118.129 118.700 0.020 0.000 2.329 153 N HA 0.512 5.297 4.740 0.075 0.000 0.282 153 N C -1.801 173.731 175.510 0.038 0.000 1.198 153 N CA -0.506 52.560 53.050 0.026 0.000 0.790 153 N CB 1.481 39.983 38.487 0.026 0.000 1.579 153 N HN -0.090 nan 8.380 nan 0.000 0.475 154 I N 1.793 122.387 120.570 0.041 0.000 2.468 154 I HA 0.277 4.492 4.170 0.075 0.000 0.285 154 I C -0.517 175.631 176.117 0.051 0.000 1.039 154 I CA -0.925 60.409 61.300 0.058 0.000 1.074 154 I CB 1.718 39.750 38.000 0.053 0.000 1.228 154 I HN 0.501 nan 8.210 nan 0.000 0.436 155 N N 6.173 124.911 118.700 0.065 0.000 2.400 155 N HA 0.006 4.791 4.740 0.075 0.000 0.267 155 N C 0.733 176.253 175.510 0.018 0.000 1.208 155 N CA 0.367 53.440 53.050 0.037 0.000 0.951 155 N CB 0.727 39.234 38.487 0.034 0.000 1.227 155 N HN 0.470 nan 8.380 nan 0.000 0.488 156 E N 1.798 122.004 120.200 0.010 0.000 2.511 156 E HA -0.038 4.357 4.350 0.075 0.000 0.196 156 E C -0.197 176.393 176.600 -0.016 0.000 1.066 156 E CA 0.536 56.937 56.400 0.002 0.000 0.871 156 E CB 0.428 30.132 29.700 0.006 0.000 0.863 156 E HN 0.616 nan 8.360 nan 0.000 0.520 157 E N 0.838 121.024 120.200 -0.024 0.000 2.569 157 E HA 0.090 4.485 4.350 0.075 0.000 0.205 157 E C 0.240 176.802 176.600 -0.063 0.000 1.006 157 E CA -0.093 56.285 56.400 -0.036 0.000 0.985 157 E CB 0.410 30.095 29.700 -0.025 0.000 1.060 157 E HN 0.080 nan 8.360 nan 0.000 0.460 158 R N 1.024 121.468 120.500 -0.093 0.000 2.502 158 R HA 0.279 4.664 4.340 0.075 0.000 0.298 158 R C 0.215 176.367 176.300 -0.247 0.000 1.018 158 R CA -0.363 55.635 56.100 -0.170 0.000 0.899 158 R CB 0.883 31.066 30.300 -0.195 0.000 1.181 158 R HN -0.223 nan 8.270 nan 0.000 0.444 159 K N 2.004 122.259 120.400 -0.241 0.000 2.352 159 K HA 0.156 4.520 4.320 0.075 0.000 0.194 159 K C 0.154 176.518 176.600 -0.394 0.000 1.038 159 K CA 0.257 56.401 56.287 -0.238 0.000 1.023 159 K CB 0.934 33.358 32.500 -0.127 0.000 0.840 159 K HN 0.245 nan 8.250 nan 0.000 0.519 160 V N 1.650 121.273 119.914 -0.485 0.000 2.680 160 V HA 0.339 4.504 4.120 0.075 0.000 0.309 160 V C -1.262 174.440 176.094 -0.652 0.000 1.052 160 V CA -0.848 61.185 62.300 -0.446 0.000 0.908 160 V CB 1.529 33.234 31.823 -0.197 0.000 1.001 160 V HN -0.025 nan 8.190 nan 0.000 0.431 161 F N 6.103 126.040 119.950 -0.023 0.000 2.361 161 F HA 0.499 5.069 4.527 0.072 0.000 0.364 161 F C -1.527 174.260 175.800 -0.022 0.000 1.117 161 F CA -2.083 55.906 58.000 -0.018 0.000 1.071 161 F CB 1.621 40.611 39.000 -0.017 0.000 1.188 161 F HN 0.352 nan 8.300 nan 0.000 0.464 162 P HA 0.164 nan 4.420 nan 0.000 0.252 162 P C 0.813 178.142 177.300 0.048 0.000 1.211 162 P CA 0.394 63.520 63.100 0.042 0.000 0.824 162 P CB 0.817 32.523 31.700 0.010 0.000 1.077 163 G N 1.452 110.292 108.800 0.067 0.000 2.582 163 G HA2 0.328 4.332 3.960 0.075 0.000 0.232 163 G HA3 0.328 4.332 3.960 0.075 0.000 0.232 163 G C -0.277 174.649 174.900 0.044 0.000 1.458 163 G CA -0.451 44.678 45.100 0.049 0.000 1.062 163 G HN 0.156 nan 8.290 nan 0.000 0.566 164 K N -1.206 119.217 120.400 0.039 0.000 2.123 164 K HA 0.601 4.966 4.320 0.075 0.000 0.248 164 K C -0.988 175.629 176.600 0.029 0.000 0.969 164 K CA -0.761 55.546 56.287 0.033 0.000 0.882 164 K CB 2.045 34.566 32.500 0.036 0.000 1.080 164 K HN 0.115 nan 8.250 nan 0.000 0.441 165 V N 1.922 121.847 119.914 0.018 0.000 2.488 165 V HA 0.196 4.361 4.120 0.075 0.000 0.277 165 V C -0.335 175.771 176.094 0.019 0.000 1.046 165 V CA -0.637 61.667 62.300 0.007 0.000 0.986 165 V CB 0.980 32.797 31.823 -0.010 0.000 0.989 165 V HN 0.538 nan 8.190 nan 0.000 0.475 166 V N 5.183 125.109 119.914 0.021 0.000 2.577 166 V HA 0.327 4.491 4.120 0.075 0.000 0.303 166 V C -0.147 175.955 176.094 0.013 0.000 1.042 166 V CA -0.772 61.547 62.300 0.031 0.000 0.872 166 V CB 2.115 33.974 31.823 0.060 0.000 0.998 166 V HN 0.577 nan 8.190 nan 0.000 0.423 167 V N 4.184 124.101 119.914 0.005 0.000 2.415 167 V HA 0.227 4.392 4.120 0.075 0.000 0.267 167 V C 1.201 177.286 176.094 -0.017 0.000 1.042 167 V CA 0.226 62.524 62.300 -0.004 0.000 1.000 167 V CB 1.130 32.952 31.823 -0.002 0.000 1.015 167 V HN 1.050 nan 8.190 nan 0.000 0.478 168 A N 4.831 127.645 122.820 -0.010 0.000 3.004 168 A HA 0.445 4.810 4.320 0.075 0.000 0.252 168 A C 1.752 179.316 177.584 -0.033 0.000 1.802 168 A CA 0.477 52.505 52.037 -0.015 0.000 1.424 168 A CB -0.376 18.624 19.000 -0.000 0.000 1.005 168 A HN 1.122 nan 8.150 nan 0.000 0.631 169 A N 1.647 124.433 122.820 -0.057 0.000 2.066 169 A HA 0.096 4.461 4.320 0.075 0.000 0.218 169 A C 1.552 179.090 177.584 -0.076 0.000 1.157 169 A CA 0.848 52.847 52.037 -0.063 0.000 0.670 169 A CB -0.461 18.495 19.000 -0.073 0.000 0.804 169 A HN 0.800 nan 8.150 nan 0.000 0.453 170 M N -0.782 118.758 119.600 -0.100 0.000 2.113 170 M HA 0.216 4.741 4.480 0.075 0.000 0.288 170 M C -0.163 176.109 176.300 -0.046 0.000 1.225 170 M CA 0.299 55.539 55.300 -0.100 0.000 1.148 170 M CB -0.278 32.240 32.600 -0.137 0.000 1.388 170 M HN 0.240 nan 8.290 nan 0.000 0.469 171 Q N -0.267 119.515 119.800 -0.031 0.000 2.256 171 Q HA 0.425 4.810 4.340 0.075 0.000 0.232 171 Q C 1.218 177.221 176.000 0.004 0.000 0.965 171 Q CA -0.116 55.680 55.803 -0.012 0.000 0.908 171 Q CB 1.388 30.121 28.738 -0.009 0.000 1.209 171 Q HN 0.869 nan 8.270 nan 0.000 0.489 172 A N 1.844 124.667 122.820 0.005 0.000 1.870 172 A HA -0.352 4.012 4.320 0.075 0.000 0.219 172 A C 1.801 179.400 177.584 0.024 0.000 1.286 172 A CA 2.629 54.673 52.037 0.013 0.000 0.682 172 A CB -1.118 17.887 19.000 0.008 0.000 0.844 172 A HN 0.963 nan 8.150 nan 0.000 0.460 173 E N 0.115 120.329 120.200 0.024 0.000 2.267 173 E HA -0.170 4.225 4.350 0.075 0.000 0.197 173 E C 1.694 178.323 176.600 0.048 0.000 0.998 173 E CA 1.726 58.144 56.400 0.030 0.000 0.830 173 E CB -0.394 29.320 29.700 0.024 0.000 0.751 173 E HN 0.690 nan 8.360 nan 0.000 0.491 174 S N 0.405 116.141 115.700 0.060 0.000 2.501 174 S HA 0.079 4.594 4.470 0.075 0.000 0.220 174 S C 1.932 176.631 174.600 0.165 0.000 0.997 174 S CA -0.025 58.240 58.200 0.108 0.000 0.919 174 S CB -0.342 62.917 63.200 0.098 0.000 0.778 174 S HN 0.246 nan 8.310 nan 0.000 0.523 175 L N 2.311 123.601 121.223 0.112 0.000 2.043 175 L HA -0.219 4.166 4.340 0.075 0.000 0.212 175 L C 2.686 179.641 176.870 0.142 0.000 1.075 175 L CA 1.976 56.892 54.840 0.126 0.000 0.752 175 L CB -0.710 41.391 42.059 0.070 0.000 0.891 175 L HN 0.500 nan 8.230 nan 0.000 0.432 176 K N 0.210 120.666 120.400 0.092 0.000 2.218 176 K HA -0.233 4.132 4.320 0.075 0.000 0.205 176 K C 1.565 178.182 176.600 0.027 0.000 1.046 176 K CA 1.849 58.168 56.287 0.054 0.000 0.933 176 K CB -0.399 32.119 32.500 0.031 0.000 0.728 176 K HN 0.427 nan 8.250 nan 0.000 0.454 177 E N -0.247 119.980 120.200 0.045 0.000 2.285 177 E HA -0.043 4.352 4.350 0.075 0.000 0.194 177 E C 1.027 177.387 176.600 -0.400 0.000 0.997 177 E CA 0.845 57.149 56.400 -0.161 0.000 0.845 177 E CB 0.008 29.614 29.700 -0.157 0.000 0.782 177 E HN 0.411 nan 8.360 nan 0.000 0.491 178 F N -0.508 119.445 119.950 0.006 0.000 2.752 178 F HA 0.314 4.885 4.527 0.073 0.000 0.310 178 F C 0.677 176.481 175.800 0.007 0.000 1.097 178 F CA -0.187 57.816 58.000 0.006 0.000 1.238 178 F CB 1.071 40.075 39.000 0.006 0.000 1.061 178 F HN -0.195 nan 8.300 nan 0.000 0.591 179 I N -0.253 120.406 120.570 0.148 0.000 2.436 179 I HA 0.336 4.551 4.170 0.075 0.000 0.289 179 I C -0.395 175.753 176.117 0.052 0.000 1.010 179 I CA -0.221 61.135 61.300 0.093 0.000 1.098 179 I CB 1.783 39.836 38.000 0.088 0.000 1.266 179 I HN -0.205 nan 8.210 nan 0.000 0.434 180 S N 3.963 119.687 115.700 0.039 0.000 2.566 180 S HA 0.277 4.791 4.470 0.075 0.000 0.298 180 S C -0.652 173.965 174.600 0.029 0.000 1.083 180 S CA -0.677 57.538 58.200 0.024 0.000 0.978 180 S CB 1.775 64.982 63.200 0.012 0.000 1.073 180 S HN 0.654 nan 8.310 nan 0.000 0.491 181 E N 0.623 120.837 120.200 0.024 0.000 3.056 181 E HA 0.075 4.470 4.350 0.075 0.000 0.264 181 E C 1.138 177.757 176.600 0.032 0.000 0.899 181 E CA 1.285 57.701 56.400 0.026 0.000 0.966 181 E CB -0.282 29.429 29.700 0.018 0.000 0.913 181 E HN 0.950 nan 8.360 nan 0.000 0.522 182 G N 3.612 112.438 108.800 0.044 0.000 2.195 182 G HA2 -0.226 3.779 3.960 0.075 0.000 0.246 182 G HA3 -0.226 3.779 3.960 0.075 0.000 0.246 182 G C -0.090 174.854 174.900 0.073 0.000 0.984 182 G CA 0.142 45.276 45.100 0.056 0.000 0.633 182 G HN 0.655 nan 8.290 nan 0.000 0.525 183 D N -0.070 120.365 120.400 0.059 0.000 2.377 183 D HA 0.570 5.255 4.640 0.075 0.000 0.245 183 D C 0.497 176.828 176.300 0.052 0.000 1.196 183 D CA 0.031 54.064 54.000 0.054 0.000 0.962 183 D CB 0.884 41.712 40.800 0.046 0.000 1.127 183 D HN 0.166 nan 8.370 nan 0.000 0.471 184 I N 0.965 121.553 120.570 0.029 0.000 2.359 184 I HA 0.369 4.584 4.170 0.075 0.000 0.284 184 I C -0.139 175.971 176.117 -0.013 0.000 1.018 184 I CA -0.358 60.934 61.300 -0.012 0.000 1.173 184 I CB 1.393 39.362 38.000 -0.052 0.000 1.326 184 I HN 0.232 nan 8.210 nan 0.000 0.462 185 A N 7.642 130.455 122.820 -0.012 0.000 2.276 185 A HA 0.769 5.134 4.320 0.075 0.000 0.316 185 A C -0.310 177.265 177.584 -0.015 0.000 1.229 185 A CA -0.453 51.583 52.037 -0.003 0.000 0.851 185 A CB 0.337 19.343 19.000 0.010 0.000 1.165 185 A HN 0.656 nan 8.150 nan 0.000 0.513 186 I N 2.566 123.129 120.570 -0.011 0.000 2.304 186 I HA 0.505 4.720 4.170 0.075 0.000 0.291 186 I C 0.552 176.669 176.117 0.000 0.000 1.018 186 I CA 0.129 61.424 61.300 -0.009 0.000 1.260 186 I CB 1.309 39.304 38.000 -0.009 0.000 1.390 186 I HN 0.721 nan 8.210 nan 0.000 0.475 187 A N 4.752 127.575 122.820 0.004 0.000 2.479 187 A HA 0.905 5.270 4.320 0.075 0.000 0.296 187 A C 0.003 177.594 177.584 0.011 0.000 1.121 187 A CA -0.443 51.597 52.037 0.004 0.000 0.743 187 A CB 1.380 20.382 19.000 0.003 0.000 1.323 187 A HN 0.691 nan 8.150 nan 0.000 0.415 188 G N -1.016 107.785 108.800 0.000 0.000 2.574 188 G HA2 0.420 4.425 3.960 0.075 0.000 0.248 188 G HA3 0.420 4.425 3.960 0.075 0.000 0.248 188 G C -0.495 174.390 174.900 -0.025 0.000 1.422 188 G CA 0.123 45.218 45.100 -0.008 0.000 1.051 188 G HN 0.599 nan 8.290 nan 0.000 0.560 189 D N -0.155 120.195 120.400 -0.084 0.000 2.870 189 D HA 0.146 4.831 4.640 0.075 0.000 0.241 189 D C 0.219 176.469 176.300 -0.083 0.000 1.234 189 D CA -0.118 53.812 54.000 -0.118 0.000 0.844 189 D CB -0.323 40.269 40.800 -0.345 0.000 1.051 189 D HN 0.131 nan 8.370 nan 0.000 0.469 190 R N 0.146 120.618 120.500 -0.047 0.000 2.337 190 R HA 0.490 4.875 4.340 0.075 0.000 0.319 190 R C 0.904 177.194 176.300 -0.018 0.000 0.954 190 R CA -0.460 55.620 56.100 -0.035 0.000 0.840 190 R CB 1.797 32.078 30.300 -0.031 0.000 1.164 190 R HN 0.018 nan 8.270 nan 0.000 0.472 191 A N 3.327 126.139 122.820 -0.014 0.000 1.917 191 A HA -0.248 4.117 4.320 0.075 0.000 0.219 191 A C 1.542 179.124 177.584 -0.003 0.000 1.182 191 A CA 1.641 53.675 52.037 -0.005 0.000 0.633 191 A CB -0.103 18.894 19.000 -0.004 0.000 0.819 191 A HN 0.744 nan 8.150 nan 0.000 0.448 192 E N 0.102 120.299 120.200 -0.005 0.000 2.051 192 E HA -0.140 4.255 4.350 0.075 0.000 0.192 192 E C 1.890 178.490 176.600 0.001 0.000 0.991 192 E CA 1.299 57.698 56.400 -0.001 0.000 0.799 192 E CB -0.293 29.405 29.700 -0.003 0.000 0.748 192 E HN 0.568 nan 8.360 nan 0.000 0.449 193 I N 1.040 121.609 120.570 -0.002 0.000 2.226 193 I HA -0.265 3.950 4.170 0.075 0.000 0.245 193 I C 2.210 178.330 176.117 0.005 0.000 1.100 193 I CA 1.511 62.812 61.300 0.001 0.000 1.374 193 I CB -1.063 36.935 38.000 -0.004 0.000 1.057 193 I HN 0.215 nan 8.210 nan 0.000 0.413 194 Q N 0.584 120.386 119.800 0.003 0.000 2.084 194 Q HA -0.151 4.234 4.340 0.075 0.000 0.202 194 Q C 2.432 178.438 176.000 0.010 0.000 0.978 194 Q CA 1.957 57.764 55.803 0.007 0.000 0.844 194 Q CB -0.237 28.505 28.738 0.007 0.000 0.898 194 Q HN 0.560 nan 8.270 nan 0.000 0.426 195 A N 0.889 123.714 122.820 0.009 0.000 1.873 195 A HA -0.226 4.139 4.320 0.075 0.000 0.215 195 A C 1.970 179.562 177.584 0.012 0.000 1.186 195 A CA 1.620 53.663 52.037 0.010 0.000 0.616 195 A CB -0.456 18.549 19.000 0.008 0.000 0.823 195 A HN 0.312 nan 8.150 nan 0.000 0.442 196 E N 0.309 120.516 120.200 0.012 0.000 2.110 196 E HA -0.136 4.259 4.350 0.075 0.000 0.193 196 E C 1.781 178.392 176.600 0.019 0.000 0.988 196 E CA 1.256 57.666 56.400 0.016 0.000 0.804 196 E CB -0.450 29.260 29.700 0.017 0.000 0.745 196 E HN 0.591 nan 8.360 nan 0.000 0.458 197 L N -0.004 121.230 121.223 0.019 0.000 2.046 197 L HA -0.156 4.229 4.340 0.075 0.000 0.208 197 L C 2.499 179.383 176.870 0.023 0.000 1.077 197 L CA 1.092 55.945 54.840 0.022 0.000 0.747 197 L CB -0.398 41.672 42.059 0.019 0.000 0.896 197 L HN 0.221 nan 8.230 nan 0.000 0.432 198 I N -0.197 120.385 120.570 0.020 0.000 2.179 198 I HA -0.309 3.906 4.170 0.075 0.000 0.242 198 I C 2.645 178.775 176.117 0.021 0.000 1.088 198 I CA 1.489 62.802 61.300 0.021 0.000 1.357 198 I CB -0.271 37.740 38.000 0.019 0.000 1.051 198 I HN 0.339 nan 8.210 nan 0.000 0.409 199 E N 1.253 121.464 120.200 0.018 0.000 2.204 199 E HA -0.205 4.190 4.350 0.075 0.000 0.195 199 E C 2.108 178.719 176.600 0.018 0.000 0.990 199 E CA 0.965 57.375 56.400 0.017 0.000 0.821 199 E CB 0.006 29.715 29.700 0.015 0.000 0.750 199 E HN 0.512 nan 8.360 nan 0.000 0.477 200 L N 0.207 121.443 121.223 0.022 0.000 2.554 200 L HA 0.083 4.467 4.340 0.075 0.000 0.226 200 L C 0.276 177.161 176.870 0.025 0.000 1.137 200 L CA 0.310 55.164 54.840 0.023 0.000 0.863 200 L CB -0.096 41.980 42.059 0.028 0.000 0.985 200 L HN 0.053 nan 8.230 nan 0.000 0.451 201 K N -0.038 120.378 120.400 0.026 0.000 3.239 201 K HA -0.120 4.245 4.320 0.075 0.000 0.270 201 K C -0.055 176.569 176.600 0.039 0.000 1.083 201 K CA 0.301 56.606 56.287 0.030 0.000 0.782 201 K CB -2.180 30.334 32.500 0.024 0.000 1.290 201 K HN 0.264 nan 8.250 nan 0.000 0.474 202 V N -1.189 118.751 119.914 0.042 0.000 2.999 202 V HA 0.099 4.263 4.120 0.075 0.000 0.307 202 V C 1.634 177.774 176.094 0.078 0.000 1.084 202 V CA 0.577 62.908 62.300 0.053 0.000 1.155 202 V CB 1.822 33.670 31.823 0.041 0.000 0.975 202 V HN 0.454 nan 8.190 nan 0.000 0.490 203 S N 2.317 118.087 115.700 0.117 0.000 2.496 203 S HA 0.266 4.781 4.470 0.075 0.000 0.224 203 S C 0.181 174.937 174.600 0.260 0.000 0.996 203 S CA 0.518 58.846 58.200 0.213 0.000 0.927 203 S CB -0.284 63.096 63.200 0.299 0.000 0.774 203 S HN 1.161 nan 8.310 nan 0.000 0.524 204 L N 0.647 121.927 121.223 0.096 0.000 2.751 204 L HA 0.587 4.972 4.340 0.075 0.000 0.261 204 L C -1.886 174.955 176.870 -0.050 0.000 0.927 204 L CA -0.710 54.103 54.840 -0.044 0.000 0.968 204 L CB 1.927 43.770 42.059 -0.360 0.000 1.432 204 L HN 0.225 nan 8.230 nan 0.000 0.439 205 L N 6.254 127.457 121.223 -0.033 0.000 2.287 205 L HA 0.698 5.083 4.340 0.075 0.000 0.287 205 L C -1.110 175.737 176.870 -0.038 0.000 1.022 205 L CA -0.007 54.819 54.840 -0.023 0.000 0.814 205 L CB 1.148 43.206 42.059 -0.000 0.000 1.217 205 L HN 0.553 nan 8.230 nan 0.000 0.420 206 I N 5.961 126.507 120.570 -0.040 0.000 2.362 206 I HA 0.428 4.643 4.170 0.075 0.000 0.289 206 I C -0.670 175.441 176.117 -0.009 0.000 0.994 206 I CA -0.851 60.427 61.300 -0.036 0.000 1.158 206 I CB 1.767 39.737 38.000 -0.050 0.000 1.315 206 I HN 0.256 nan 8.210 nan 0.000 0.451 207 V N 4.734 124.649 119.914 0.002 0.000 2.483 207 V HA 0.460 4.625 4.120 0.075 0.000 0.295 207 V C 0.514 176.630 176.094 0.037 0.000 1.035 207 V CA -0.514 61.800 62.300 0.023 0.000 0.896 207 V CB 1.717 33.557 31.823 0.029 0.000 0.986 207 V HN 0.881 nan 8.190 nan 0.000 0.447 208 T N 0.177 114.768 114.554 0.061 0.000 2.910 208 T HA 0.627 5.022 4.350 0.075 0.000 0.279 208 T C 1.101 175.878 174.700 0.128 0.000 0.989 208 T CA 0.124 62.271 62.100 0.079 0.000 0.968 208 T CB 1.366 70.282 68.868 0.080 0.000 1.135 208 T HN 1.868 nan 8.240 nan 0.000 0.562 209 G N -0.469 108.395 108.800 0.108 0.000 2.187 209 G HA2 0.097 4.102 3.960 0.075 0.000 0.261 209 G HA3 0.097 4.102 3.960 0.075 0.000 0.261 209 G C 1.198 176.010 174.900 -0.146 0.000 1.000 209 G CA 0.714 45.881 45.100 0.112 0.000 0.718 209 G HN 2.392 nan 8.290 nan 0.000 0.519 210 G N -1.633 107.090 108.800 -0.129 0.000 2.168 210 G HA2 -0.300 3.705 3.960 0.075 0.000 0.257 210 G HA3 -0.300 3.705 3.960 0.075 0.000 0.257 210 G C 0.127 174.870 174.900 -0.262 0.000 0.997 210 G CA 1.010 45.985 45.100 -0.208 0.000 0.708 210 G HN 1.380 nan 8.290 nan 0.000 0.520 211 H N 1.335 120.395 119.070 -0.017 0.000 2.820 211 H HA 0.412 5.012 4.556 0.074 0.000 0.248 211 H C 0.824 176.145 175.328 -0.011 0.000 1.714 211 H CA 0.330 56.371 56.048 -0.012 0.000 1.334 211 H CB 0.098 29.855 29.762 -0.008 0.000 1.693 211 H HN 0.185 nan 8.280 nan 0.000 0.548 212 T N 4.256 118.837 114.554 0.044 0.000 2.849 212 T HA -0.021 4.374 4.350 0.075 0.000 0.289 212 T C -1.874 172.853 174.700 0.046 0.000 1.010 212 T CA -0.849 61.269 62.100 0.029 0.000 1.161 212 T CB 0.302 69.172 68.868 0.004 0.000 0.989 212 T HN 0.394 nan 8.240 nan 0.000 0.523 213 P HA 0.144 nan 4.420 nan 0.000 0.269 213 P C -0.087 177.226 177.300 0.022 0.000 1.215 213 P CA -0.492 62.625 63.100 0.029 0.000 0.780 213 P CB 0.346 32.058 31.700 0.020 0.000 0.898 214 S N 1.088 116.799 115.700 0.019 0.000 2.579 214 S HA 0.105 4.620 4.470 0.075 0.000 0.275 214 S C 1.117 175.724 174.600 0.012 0.000 1.345 214 S CA -0.432 57.777 58.200 0.015 0.000 1.031 214 S CB 0.499 63.706 63.200 0.012 0.000 0.892 214 S HN 0.299 nan 8.310 nan 0.000 0.529 215 K N 1.265 121.671 120.400 0.010 0.000 2.089 215 K HA -0.196 4.169 4.320 0.075 0.000 0.210 215 K C 2.173 178.778 176.600 0.009 0.000 1.048 215 K CA 1.918 58.210 56.287 0.009 0.000 0.926 215 K CB -0.259 32.245 32.500 0.007 0.000 0.714 215 K HN 0.760 nan 8.250 nan 0.000 0.448 216 E N 1.032 121.237 120.200 0.008 0.000 2.051 216 E HA -0.193 4.202 4.350 0.075 0.000 0.192 216 E C 2.021 178.626 176.600 0.009 0.000 0.991 216 E CA 1.026 57.431 56.400 0.008 0.000 0.799 216 E CB -0.419 29.285 29.700 0.006 0.000 0.748 216 E HN 0.230 nan 8.360 nan 0.000 0.449 217 I N 1.654 122.229 120.570 0.009 0.000 2.286 217 I HA -0.182 4.033 4.170 0.075 0.000 0.248 217 I C 2.605 178.729 176.117 0.012 0.000 1.115 217 I CA 0.761 62.068 61.300 0.010 0.000 1.392 217 I CB -0.876 37.131 38.000 0.011 0.000 1.065 217 I HN 0.067 nan 8.210 nan 0.000 0.418 218 I N 0.425 121.002 120.570 0.012 0.000 2.286 218 I HA -0.273 3.942 4.170 0.075 0.000 0.248 218 I C 2.273 178.398 176.117 0.012 0.000 1.115 218 I CA 1.297 62.605 61.300 0.012 0.000 1.392 218 I CB -0.268 37.739 38.000 0.011 0.000 1.065 218 I HN 0.276 nan 8.210 nan 0.000 0.418 219 E N 0.377 120.583 120.200 0.010 0.000 2.112 219 E HA -0.182 4.213 4.350 0.075 0.000 0.190 219 E C 2.064 178.670 176.600 0.011 0.000 0.979 219 E CA 0.619 57.025 56.400 0.010 0.000 0.814 219 E CB -0.032 29.673 29.700 0.008 0.000 0.762 219 E HN 0.207 nan 8.360 nan 0.000 0.460 220 L N 1.146 122.376 121.223 0.011 0.000 2.042 220 L HA -0.183 4.202 4.340 0.075 0.000 0.210 220 L C 2.221 179.099 176.870 0.014 0.000 1.076 220 L CA 1.999 56.846 54.840 0.012 0.000 0.749 220 L CB -0.724 41.342 42.059 0.011 0.000 0.893 220 L HN 0.086 nan 8.230 nan 0.000 0.432 221 A N -1.505 121.325 122.820 0.016 0.000 1.969 221 A HA -0.225 4.140 4.320 0.075 0.000 0.218 221 A C 2.327 179.923 177.584 0.020 0.000 1.169 221 A CA 1.743 53.792 52.037 0.020 0.000 0.635 221 A CB -0.422 18.591 19.000 0.021 0.000 0.810 221 A HN 0.348 nan 8.150 nan 0.000 0.445 222 K N 0.559 120.969 120.400 0.016 0.000 1.985 222 K HA -0.164 4.201 4.320 0.075 0.000 0.210 222 K C 2.082 178.690 176.600 0.013 0.000 1.047 222 K CA 2.052 58.348 56.287 0.015 0.000 0.932 222 K CB -0.252 32.255 32.500 0.012 0.000 0.716 222 K HN 0.589 nan 8.250 nan 0.000 0.439 223 K N -0.208 120.200 120.400 0.012 0.000 2.147 223 K HA -0.081 4.284 4.320 0.075 0.000 0.205 223 K C 1.041 177.648 176.600 0.011 0.000 1.049 223 K CA 1.799 58.092 56.287 0.010 0.000 0.936 223 K CB -0.027 32.479 32.500 0.009 0.000 0.722 223 K HN 0.034 nan 8.250 nan 0.000 0.446 224 N N 1.059 119.767 118.700 0.014 0.000 2.236 224 N HA 0.033 4.818 4.740 0.075 0.000 0.196 224 N C -0.771 174.749 175.510 0.018 0.000 1.114 224 N CA 0.106 53.165 53.050 0.015 0.000 0.859 224 N CB 0.174 38.671 38.487 0.016 0.000 0.982 224 N HN 0.229 nan 8.380 nan 0.000 0.493 225 N N 1.362 120.074 118.700 0.019 0.000 2.667 225 N HA -0.179 4.606 4.740 0.075 0.000 0.263 225 N C -0.990 174.541 175.510 0.034 0.000 1.038 225 N CA 0.791 53.855 53.050 0.023 0.000 0.749 225 N CB -0.830 37.667 38.487 0.016 0.000 0.892 225 N HN 0.275 nan 8.380 nan 0.000 0.546 226 I N 0.790 121.383 120.570 0.040 0.000 2.406 226 I HA 0.180 4.394 4.170 0.075 0.000 0.290 226 I C 0.945 177.100 176.117 0.063 0.000 0.999 226 I CA -0.358 60.975 61.300 0.055 0.000 1.124 226 I CB 1.584 39.610 38.000 0.044 0.000 1.289 226 I HN -0.085 nan 8.210 nan 0.000 0.441 227 T N 5.792 120.405 114.554 0.099 0.000 2.834 227 T HA 0.412 4.807 4.350 0.075 0.000 0.298 227 T C 0.173 174.904 174.700 0.051 0.000 0.966 227 T CA -0.112 62.049 62.100 0.102 0.000 1.141 227 T CB 0.742 69.733 68.868 0.206 0.000 0.905 227 T HN 0.312 nan 8.240 nan 0.000 0.535 228 V N 5.597 125.529 119.914 0.029 0.000 2.686 228 V HA 0.652 4.817 4.120 0.075 0.000 0.306 228 V C -0.118 175.975 176.094 -0.001 0.000 1.065 228 V CA -0.954 61.351 62.300 0.008 0.000 0.894 228 V CB 1.632 33.463 31.823 0.013 0.000 1.004 228 V HN 0.879 nan 8.190 nan 0.000 0.424 229 I N 0.820 121.380 120.570 -0.017 0.000 2.969 229 I HA 0.851 5.065 4.170 0.075 0.000 0.307 229 I C -0.804 175.303 176.117 -0.015 0.000 1.149 229 I CA -0.468 60.820 61.300 -0.019 0.000 1.008 229 I CB 2.954 40.933 38.000 -0.035 0.000 1.232 229 I HN 0.476 nan 8.210 nan 0.000 0.435 230 T N 2.164 116.709 114.554 -0.014 0.000 2.840 230 T HA 0.426 4.821 4.350 0.075 0.000 0.287 230 T C -0.424 174.260 174.700 -0.026 0.000 0.991 230 T CA -0.365 61.728 62.100 -0.012 0.000 0.964 230 T CB 1.474 70.336 68.868 -0.010 0.000 0.954 230 T HN 0.796 nan 8.240 nan 0.000 0.438 231 T N 3.489 118.030 114.554 -0.022 0.000 2.888 231 T HA 0.469 4.864 4.350 0.075 0.000 0.284 231 T C -1.647 172.999 174.700 -0.091 0.000 1.017 231 T CA -2.501 59.572 62.100 -0.044 0.000 1.022 231 T CB 1.330 70.216 68.868 0.030 0.000 1.013 231 T HN 0.188 nan 8.240 nan 0.000 0.465 232 P HA 0.000 nan 4.420 nan 0.000 0.226 232 P C 0.198 177.389 177.300 -0.181 0.000 1.153 232 P CA 0.611 63.569 63.100 -0.237 0.000 0.777 232 P CB -0.003 31.499 31.700 -0.330 0.000 0.794 233 H N 1.240 120.303 119.070 -0.011 0.000 2.615 233 H HA 0.105 4.706 4.556 0.075 0.000 0.363 233 H C 0.694 176.034 175.328 0.020 0.000 1.148 233 H CA -0.107 55.941 56.048 -0.001 0.000 1.401 233 H CB 0.493 30.245 29.762 -0.018 0.000 1.461 233 H HN 0.176 nan 8.280 nan 0.000 0.588 234 D N -0.187 120.324 120.400 0.185 0.000 2.398 234 D HA -0.000 4.685 4.640 0.075 0.000 0.247 234 D C 0.770 177.138 176.300 0.114 0.000 1.227 234 D CA -0.466 53.614 54.000 0.134 0.000 0.980 234 D CB 0.565 41.444 40.800 0.131 0.000 1.106 234 D HN 0.273 nan 8.370 nan 0.000 0.493 235 S N -0.503 115.256 115.700 0.098 0.000 2.383 235 S HA -0.156 4.359 4.470 0.075 0.000 0.229 235 S C 1.413 176.065 174.600 0.088 0.000 1.030 235 S CA 0.955 59.199 58.200 0.074 0.000 1.002 235 S CB -0.678 62.562 63.200 0.066 0.000 0.829 235 S HN 0.563 nan 8.310 nan 0.000 0.467 236 F N 2.755 122.695 119.950 -0.016 0.000 2.102 236 F HA -0.164 4.409 4.527 0.077 0.000 0.298 236 F C 2.347 178.114 175.800 -0.054 0.000 1.105 236 F CA 1.784 59.764 58.000 -0.032 0.000 1.239 236 F CB -1.060 37.923 39.000 -0.029 0.000 0.991 236 F HN 0.108 nan 8.300 nan 0.000 0.474 237 T N 0.719 115.169 114.554 -0.174 0.000 2.812 237 T HA -0.040 4.355 4.350 0.075 0.000 0.264 237 T C 2.268 176.761 174.700 -0.343 0.000 1.042 237 T CA 1.178 63.066 62.100 -0.353 0.000 1.140 237 T CB -0.869 67.891 68.868 -0.180 0.000 0.870 237 T HN 0.360 nan 8.240 nan 0.000 0.445 238 A N 1.728 124.444 122.820 -0.172 0.000 1.908 238 A HA -0.126 4.239 4.320 0.075 0.000 0.218 238 A C 2.599 180.088 177.584 -0.159 0.000 1.181 238 A CA 2.022 53.985 52.037 -0.124 0.000 0.627 238 A CB -0.948 18.040 19.000 -0.020 0.000 0.818 238 A HN 0.445 nan 8.150 nan 0.000 0.445 239 S N -0.607 114.992 115.700 -0.168 0.000 2.382 239 S HA -0.135 4.380 4.470 0.075 0.000 0.228 239 S C 2.013 176.478 174.600 -0.225 0.000 1.027 239 S CA 1.306 59.412 58.200 -0.157 0.000 0.991 239 S CB -0.281 62.849 63.200 -0.116 0.000 0.823 239 S HN 0.602 nan 8.310 nan 0.000 0.469 240 R N 0.336 120.616 120.500 -0.366 0.000 2.148 240 R HA 0.140 4.525 4.340 0.075 0.000 0.223 240 R C 1.938 178.052 176.300 -0.310 0.000 1.088 240 R CA 0.742 56.611 56.100 -0.386 0.000 0.985 240 R CB -0.225 29.751 30.300 -0.541 0.000 0.880 240 R HN 0.358 nan 8.270 nan 0.000 0.451 241 L N -0.052 121.004 121.223 -0.278 0.000 2.249 241 L HA 0.026 4.411 4.340 0.075 0.000 0.207 241 L C 2.282 179.066 176.870 -0.144 0.000 1.090 241 L CA 0.335 55.037 54.840 -0.229 0.000 0.802 241 L CB -0.080 41.834 42.059 -0.242 0.000 0.947 241 L HN 0.139 nan 8.230 nan 0.000 0.453 242 I N -0.384 120.113 120.570 -0.122 0.000 2.315 242 I HA -0.297 3.918 4.170 0.075 0.000 0.251 242 I C 2.070 178.165 176.117 -0.038 0.000 1.125 242 I CA 1.100 62.356 61.300 -0.073 0.000 1.392 242 I CB 0.242 38.199 38.000 -0.073 0.000 1.065 242 I HN 0.000 nan 8.210 nan 0.000 0.424 243 V N 0.402 120.298 119.914 -0.031 0.000 3.041 243 V HA -0.196 3.969 4.120 0.075 0.000 0.260 243 V C 1.972 178.141 176.094 0.124 0.000 1.105 243 V CA 1.216 63.544 62.300 0.047 0.000 1.125 243 V CB -0.520 31.355 31.823 0.086 0.000 0.730 243 V HN 0.504 nan 8.190 nan 0.000 0.479 244 Q N -0.626 119.214 119.800 0.067 0.000 2.515 244 Q HA -0.054 4.331 4.340 0.075 0.000 0.212 244 Q C 2.170 178.227 176.000 0.095 0.000 0.970 244 Q CA 0.814 56.689 55.803 0.120 0.000 0.941 244 Q CB -0.043 28.701 28.738 0.009 0.000 0.998 244 Q HN 0.529 nan 8.270 nan 0.000 0.518 245 S N 0.454 116.188 115.700 0.058 0.000 2.461 245 S HA 0.043 4.558 4.470 0.075 0.000 0.228 245 S C 0.767 175.398 174.600 0.051 0.000 1.005 245 S CA 0.108 58.334 58.200 0.043 0.000 0.942 245 S CB 0.035 63.245 63.200 0.016 0.000 0.776 245 S HN 0.299 nan 8.310 nan 0.000 0.514 246 L N 3.383 124.641 121.223 0.059 0.000 2.506 246 L HA 0.135 4.520 4.340 0.075 0.000 0.281 246 L C -2.152 174.759 176.870 0.069 0.000 1.228 246 L CA -1.428 53.440 54.840 0.047 0.000 0.850 246 L CB -0.412 41.687 42.059 0.067 0.000 1.110 246 L HN 0.021 nan 8.230 nan 0.000 0.496 247 P HA 0.017 nan 4.420 nan 0.000 0.275 247 P C 0.870 178.228 177.300 0.096 0.000 1.228 247 P CA -0.414 62.731 63.100 0.074 0.000 0.786 247 P CB 1.200 32.938 31.700 0.063 0.000 0.927 248 V N 0.144 120.102 119.914 0.074 0.000 2.568 248 V HA -0.223 3.942 4.120 0.075 0.000 0.253 248 V C 1.723 177.852 176.094 0.059 0.000 1.072 248 V CA 2.313 64.649 62.300 0.061 0.000 1.084 248 V CB -1.596 30.253 31.823 0.045 0.000 0.676 248 V HN 0.556 nan 8.190 nan 0.000 0.469 249 D N -0.797 119.647 120.400 0.073 0.000 2.317 249 D HA -0.216 4.469 4.640 0.075 0.000 0.211 249 D C 1.922 178.273 176.300 0.084 0.000 0.966 249 D CA 0.935 54.971 54.000 0.060 0.000 0.876 249 D CB -0.512 40.320 40.800 0.054 0.000 0.927 249 D HN 0.571 nan 8.370 nan 0.000 0.519 250 Y N 0.728 121.022 120.300 -0.008 0.000 2.457 250 Y HA 0.063 4.613 4.550 -0.000 0.000 0.292 250 Y C 1.923 177.809 175.900 -0.024 0.000 1.125 250 Y CA 0.715 58.807 58.100 -0.012 0.000 1.254 250 Y CB 0.292 38.748 38.460 -0.006 0.000 1.012 250 Y HN -0.118 nan 8.280 nan 0.000 0.555 251 V N 1.068 120.957 119.914 -0.042 0.000 3.085 251 V HA -0.031 4.134 4.120 0.075 0.000 0.245 251 V C 1.150 177.175 176.094 -0.115 0.000 1.114 251 V CA 0.702 62.934 62.300 -0.112 0.000 1.108 251 V CB -0.184 31.615 31.823 -0.040 0.000 0.798 251 V HN 0.334 nan 8.190 nan 0.000 0.471 252 M N 0.078 119.633 119.600 -0.074 0.000 2.240 252 M HA 0.272 4.797 4.480 0.075 0.000 0.333 252 M C 0.151 176.396 176.300 -0.092 0.000 1.110 252 M CA 0.430 55.687 55.300 -0.072 0.000 1.173 252 M CB 0.088 32.660 32.600 -0.046 0.000 1.458 252 M HN 0.017 nan 8.290 nan 0.000 0.458 253 T N 2.651 117.145 114.554 -0.099 0.000 2.916 253 T HA 0.129 4.524 4.350 0.075 0.000 0.303 253 T C 0.710 175.356 174.700 -0.090 0.000 1.025 253 T CA -0.028 62.009 62.100 -0.105 0.000 1.142 253 T CB 0.874 69.658 68.868 -0.139 0.000 0.947 253 T HN 0.730 nan 8.240 nan 0.000 0.544 254 K N 0.839 121.195 120.400 -0.074 0.000 2.387 254 K HA 0.118 4.482 4.320 0.075 0.000 0.197 254 K C -0.035 176.538 176.600 -0.046 0.000 1.127 254 K CA 0.147 56.402 56.287 -0.054 0.000 0.950 254 K CB 0.594 33.068 32.500 -0.043 0.000 1.017 254 K HN 0.572 nan 8.250 nan 0.000 0.519 255 D N 0.978 121.350 120.400 -0.046 0.000 2.228 255 D HA 0.173 4.858 4.640 0.075 0.000 0.247 255 D C -0.314 175.969 176.300 -0.028 0.000 0.995 255 D CA -0.408 53.575 54.000 -0.030 0.000 0.903 255 D CB 1.043 41.831 40.800 -0.019 0.000 1.205 255 D HN -0.005 nan 8.370 nan 0.000 0.459 256 N N 0.295 118.990 118.700 -0.008 0.000 2.735 256 N HA -0.174 4.610 4.740 0.075 0.000 0.248 256 N C -0.400 175.108 175.510 -0.004 0.000 1.083 256 N CA 0.275 53.333 53.050 0.013 0.000 0.703 256 N CB -1.212 37.297 38.487 0.037 0.000 1.005 256 N HN 0.484 nan 8.380 nan 0.000 0.550 257 L N 0.932 122.137 121.223 -0.030 0.000 2.513 257 L HA 0.056 4.440 4.340 0.075 0.000 0.272 257 L C 0.770 177.642 176.870 0.003 0.000 1.187 257 L CA 0.222 55.026 54.840 -0.059 0.000 0.895 257 L CB 0.454 42.483 42.059 -0.049 0.000 1.147 257 L HN -0.127 nan 8.230 nan 0.000 0.483 258 V N 4.062 123.985 119.914 0.015 0.000 2.318 258 V HA 0.565 4.729 4.120 0.075 0.000 0.271 258 V C 0.506 176.719 176.094 0.199 0.000 1.030 258 V CA -0.361 62.036 62.300 0.162 0.000 0.844 258 V CB 0.931 32.964 31.823 0.350 0.000 1.015 258 V HN 0.887 nan 8.190 nan 0.000 0.460 259 A N 4.735 127.638 122.820 0.139 0.000 2.346 259 A HA 0.968 5.333 4.320 0.075 0.000 0.313 259 A C -0.913 176.730 177.584 0.099 0.000 1.140 259 A CA -0.728 51.381 52.037 0.120 0.000 0.826 259 A CB 2.119 21.158 19.000 0.065 0.000 1.332 259 A HN 0.584 nan 8.150 nan 0.000 0.457 260 V N 0.618 120.578 119.914 0.076 0.000 2.686 260 V HA 0.407 4.572 4.120 0.075 0.000 0.306 260 V C -0.024 176.085 176.094 0.024 0.000 1.065 260 V CA -0.481 61.844 62.300 0.041 0.000 0.894 260 V CB 2.208 34.049 31.823 0.030 0.000 1.004 260 V HN 0.953 nan 8.190 nan 0.000 0.424 261 S N 2.157 117.865 115.700 0.013 0.000 2.565 261 S HA 0.145 4.660 4.470 0.075 0.000 0.276 261 S C 1.512 176.111 174.600 -0.002 0.000 1.326 261 S CA 0.207 58.410 58.200 0.006 0.000 1.045 261 S CB 1.429 64.633 63.200 0.006 0.000 0.918 261 S HN 1.038 nan 8.310 nan 0.000 0.505 262 T N -0.590 113.961 114.554 -0.005 0.000 2.869 262 T HA -0.139 4.256 4.350 0.075 0.000 0.270 262 T C 0.427 175.122 174.700 -0.009 0.000 1.082 262 T CA 1.248 63.342 62.100 -0.010 0.000 1.123 262 T CB -0.129 68.731 68.868 -0.012 0.000 0.856 262 T HN 0.500 nan 8.240 nan 0.000 0.499 263 D N 1.732 122.129 120.400 -0.005 0.000 2.755 263 D HA 0.246 4.931 4.640 0.075 0.000 0.257 263 D C -0.644 175.653 176.300 -0.004 0.000 1.291 263 D CA -0.248 53.749 54.000 -0.005 0.000 0.836 263 D CB 0.362 41.161 40.800 -0.003 0.000 1.059 263 D HN 0.416 nan 8.370 nan 0.000 0.486 264 D N 0.130 120.526 120.400 -0.007 0.000 2.326 264 D HA 0.306 4.990 4.640 0.075 0.000 0.248 264 D C 0.607 176.900 176.300 -0.011 0.000 1.001 264 D CA -0.501 53.494 54.000 -0.008 0.000 0.961 264 D CB 2.018 42.812 40.800 -0.010 0.000 1.183 264 D HN -0.042 nan 8.370 nan 0.000 0.502 265 L N 1.692 122.908 121.223 -0.012 0.000 2.367 265 L HA 0.063 4.448 4.340 0.075 0.000 0.275 265 L C 1.604 178.464 176.870 -0.018 0.000 1.129 265 L CA -0.286 54.546 54.840 -0.013 0.000 0.839 265 L CB 1.373 43.425 42.059 -0.012 0.000 1.133 265 L HN 0.255 nan 8.230 nan 0.000 0.453 266 V N 3.195 123.098 119.914 -0.018 0.000 2.594 266 V HA -0.241 3.924 4.120 0.075 0.000 0.253 266 V C 2.667 178.745 176.094 -0.026 0.000 1.069 266 V CA 2.145 64.432 62.300 -0.021 0.000 1.082 266 V CB -0.622 31.191 31.823 -0.016 0.000 0.680 266 V HN 1.011 nan 8.190 nan 0.000 0.469 267 E N -0.834 119.353 120.200 -0.022 0.000 2.274 267 E HA -0.241 4.154 4.350 0.075 0.000 0.194 267 E C 1.734 178.318 176.600 -0.026 0.000 0.996 267 E CA 1.311 57.697 56.400 -0.023 0.000 0.840 267 E CB -0.322 29.367 29.700 -0.018 0.000 0.772 267 E HN 0.670 nan 8.360 nan 0.000 0.491 268 D N -0.660 119.724 120.400 -0.026 0.000 2.305 268 D HA 0.023 4.708 4.640 0.075 0.000 0.206 268 D C 1.809 178.086 176.300 -0.039 0.000 0.974 268 D CA 0.592 54.576 54.000 -0.026 0.000 0.871 268 D CB 0.744 41.532 40.800 -0.019 0.000 0.947 268 D HN 0.321 nan 8.370 nan 0.000 0.516 269 V N 0.689 120.573 119.914 -0.050 0.000 3.041 269 V HA -0.073 4.092 4.120 0.075 0.000 0.260 269 V C 2.171 178.202 176.094 -0.105 0.000 1.105 269 V CA 0.989 63.240 62.300 -0.082 0.000 1.125 269 V CB -0.160 31.616 31.823 -0.079 0.000 0.730 269 V HN 0.102 nan 8.190 nan 0.000 0.479 270 K N -0.188 120.169 120.400 -0.070 0.000 2.062 270 K HA -0.068 4.297 4.320 0.075 0.000 0.205 270 K C 2.111 178.675 176.600 -0.060 0.000 1.051 270 K CA 1.055 57.303 56.287 -0.065 0.000 0.941 270 K CB -0.194 32.280 32.500 -0.043 0.000 0.719 270 K HN 0.293 nan 8.250 nan 0.000 0.440 271 V N 1.289 121.175 119.914 -0.047 0.000 2.307 271 V HA -0.251 3.914 4.120 0.075 0.000 0.245 271 V C 2.100 178.169 176.094 -0.043 0.000 1.045 271 V CA 2.096 64.374 62.300 -0.036 0.000 1.024 271 V CB -0.601 31.207 31.823 -0.024 0.000 0.651 271 V HN 0.416 nan 8.190 nan 0.000 0.449 272 T N -0.056 114.465 114.554 -0.055 0.000 2.635 272 T HA -0.296 4.098 4.350 0.075 0.000 0.267 272 T C 1.886 176.536 174.700 -0.084 0.000 1.040 272 T CA 2.113 64.179 62.100 -0.055 0.000 1.156 272 T CB -0.339 68.487 68.868 -0.070 0.000 0.863 272 T HN 0.299 nan 8.240 nan 0.000 0.430 273 M N 1.621 121.116 119.600 -0.175 0.000 2.159 273 M HA -0.094 4.431 4.480 0.075 0.000 0.263 273 M C 2.611 178.871 176.300 -0.067 0.000 1.063 273 M CA 1.525 56.681 55.300 -0.239 0.000 1.110 273 M CB -0.547 31.860 32.600 -0.322 0.000 1.374 273 M HN 0.385 nan 8.290 nan 0.000 0.411 274 S N -0.228 115.441 115.700 -0.051 0.000 2.507 274 S HA -0.106 4.409 4.470 0.075 0.000 0.235 274 S C 1.207 175.795 174.600 -0.021 0.000 0.988 274 S CA 0.906 59.090 58.200 -0.026 0.000 0.944 274 S CB -0.496 62.689 63.200 -0.025 0.000 0.762 274 S HN 0.550 nan 8.310 nan 0.000 0.526 275 E N 1.224 121.414 120.200 -0.017 0.000 2.479 275 E HA 0.117 4.512 4.350 0.075 0.000 0.193 275 E C 0.119 176.698 176.600 -0.034 0.000 1.049 275 E CA 0.498 56.890 56.400 -0.014 0.000 0.870 275 E CB 0.462 30.164 29.700 0.003 0.000 0.944 275 E HN 0.755 nan 8.360 nan 0.000 0.492 276 T N -1.834 112.693 114.554 -0.046 0.000 2.841 276 T HA 0.453 4.848 4.350 0.075 0.000 0.296 276 T C 0.143 174.733 174.700 -0.183 0.000 1.166 276 T CA -1.051 60.930 62.100 -0.199 0.000 1.007 276 T CB 1.712 70.409 68.868 -0.286 0.000 1.253 276 T HN -0.193 nan 8.240 nan 0.000 0.511 277 R N 0.296 120.566 120.500 -0.382 0.000 2.767 277 R HA 0.218 4.603 4.340 0.075 0.000 0.377 277 R C -1.067 175.157 176.300 -0.127 0.000 1.151 277 R CA -0.339 55.657 56.100 -0.174 0.000 1.046 277 R CB -0.375 29.848 30.300 -0.128 0.000 1.404 277 R HN 0.580 nan 8.270 nan 0.000 0.580 278 Y N 0.163 120.493 120.300 0.049 0.000 2.319 278 Y HA 0.103 4.699 4.550 0.076 0.000 0.328 278 Y C 1.902 177.749 175.900 -0.088 0.000 1.133 278 Y CA -0.431 57.587 58.100 -0.136 0.000 1.265 278 Y CB 0.912 39.093 38.460 -0.464 0.000 1.218 278 Y HN -0.038 nan 8.280 nan 0.000 0.508 279 S N 1.698 117.458 115.700 0.100 0.000 2.359 279 S HA -0.130 4.385 4.470 0.075 0.000 0.224 279 S C 0.367 175.026 174.600 0.100 0.000 1.035 279 S CA 1.240 59.496 58.200 0.094 0.000 1.018 279 S CB -0.183 63.055 63.200 0.062 0.000 0.876 279 S HN 0.663 nan 8.310 nan 0.000 0.448 280 N N -0.748 117.930 118.700 -0.037 0.000 2.321 280 N HA 0.428 5.213 4.740 0.075 0.000 0.290 280 N C -1.816 173.533 175.510 -0.268 0.000 1.212 280 N CA -0.381 52.674 53.050 0.008 0.000 0.767 280 N CB 1.611 40.125 38.487 0.044 0.000 1.494 280 N HN 0.138 nan 8.380 nan 0.000 0.479 281 Y N 0.348 120.695 120.300 0.077 0.000 2.361 281 Y HA 0.369 4.965 4.550 0.077 0.000 0.337 281 Y C -2.058 173.854 175.900 0.021 0.000 0.965 281 Y CA -1.853 56.277 58.100 0.051 0.000 1.091 281 Y CB 2.139 40.644 38.460 0.075 0.000 1.182 281 Y HN 0.283 nan 8.280 nan 0.000 0.450 282 P HA 0.119 nan 4.420 nan 0.000 0.275 282 P C -0.678 176.657 177.300 0.058 0.000 1.228 282 P CA -0.166 62.964 63.100 0.050 0.000 0.786 282 P CB 1.689 33.396 31.700 0.012 0.000 0.927 283 V N 4.639 124.570 119.914 0.028 0.000 2.394 283 V HA 0.354 4.519 4.120 0.075 0.000 0.282 283 V C 0.629 176.723 176.094 -0.001 0.000 1.031 283 V CA -0.490 61.818 62.300 0.013 0.000 0.881 283 V CB 0.781 32.599 31.823 -0.008 0.000 0.982 283 V HN 0.405 nan 8.190 nan 0.000 0.451 284 I N 1.559 122.130 120.570 0.001 0.000 2.530 284 I HA 0.767 4.982 4.170 0.075 0.000 0.297 284 I C -0.110 175.999 176.117 -0.013 0.000 1.011 284 I CA -0.862 60.432 61.300 -0.011 0.000 1.107 284 I CB 1.807 39.807 38.000 -0.000 0.000 1.285 284 I HN 0.628 nan 8.210 nan 0.000 0.436 285 D N 3.443 123.828 120.400 -0.025 0.000 2.447 285 D HA 0.037 4.722 4.640 0.075 0.000 0.265 285 D C 0.770 177.063 176.300 -0.012 0.000 1.250 285 D CA -0.347 53.641 54.000 -0.020 0.000 1.046 285 D CB 0.407 41.191 40.800 -0.027 0.000 1.095 285 D HN 0.727 nan 8.370 nan 0.000 0.555 286 E N -0.338 119.858 120.200 -0.007 0.000 2.511 286 E HA -0.106 4.289 4.350 0.075 0.000 0.196 286 E C -0.203 176.401 176.600 0.008 0.000 1.066 286 E CA 0.181 56.582 56.400 0.002 0.000 0.871 286 E CB -0.535 29.167 29.700 0.003 0.000 0.863 286 E HN 0.351 nan 8.360 nan 0.000 0.520 287 N N 1.840 120.538 118.700 -0.003 0.000 2.235 287 N HA 0.008 4.793 4.740 0.075 0.000 0.209 287 N C -0.473 175.040 175.510 0.005 0.000 1.122 287 N CA -0.028 53.025 53.050 0.005 0.000 0.845 287 N CB 0.049 38.527 38.487 -0.015 0.000 1.004 287 N HN 0.093 nan 8.380 nan 0.000 0.499 288 N N 0.921 119.623 118.700 0.004 0.000 2.727 288 N HA -0.179 4.606 4.740 0.075 0.000 0.249 288 N C -0.832 174.581 175.510 -0.162 0.000 1.048 288 N CA 0.954 54.006 53.050 0.004 0.000 0.714 288 N CB -1.086 37.495 38.487 0.157 0.000 0.959 288 N HN 0.327 nan 8.380 nan 0.000 0.544 289 K N 0.131 120.425 120.400 -0.176 0.000 2.159 289 K HA 0.452 4.817 4.320 0.075 0.000 0.266 289 K C 0.247 176.780 176.600 -0.112 0.000 0.975 289 K CA -0.776 55.378 56.287 -0.221 0.000 0.865 289 K CB 1.948 34.334 32.500 -0.191 0.000 1.087 289 K HN -0.117 nan 8.250 nan 0.000 0.446 290 V N 3.413 123.269 119.914 -0.097 0.000 2.415 290 V HA -0.004 4.161 4.120 0.075 0.000 0.267 290 V C 1.242 177.309 176.094 -0.045 0.000 1.042 290 V CA -0.051 62.218 62.300 -0.051 0.000 1.000 290 V CB 0.854 32.656 31.823 -0.035 0.000 1.015 290 V HN 0.558 nan 8.190 nan 0.000 0.478 291 V N 4.253 124.146 119.914 -0.035 0.000 3.565 291 V HA 0.503 4.668 4.120 0.075 0.000 0.260 291 V C 1.141 177.219 176.094 -0.027 0.000 1.231 291 V CA 1.406 63.687 62.300 -0.032 0.000 1.100 291 V CB 0.103 31.908 31.823 -0.031 0.000 0.807 291 V HN 1.084 nan 8.190 nan 0.000 0.454 292 G N -0.081 108.705 108.800 -0.023 0.000 2.404 292 G HA2 0.395 4.400 3.960 0.075 0.000 0.253 292 G HA3 0.395 4.400 3.960 0.075 0.000 0.253 292 G C -0.875 174.019 174.900 -0.011 0.000 1.253 292 G CA 0.285 45.372 45.100 -0.020 0.000 0.917 292 G HN 0.656 nan 8.290 nan 0.000 0.480 293 S N -1.138 114.555 115.700 -0.012 0.000 2.579 293 S HA 0.816 5.331 4.470 0.075 0.000 0.272 293 S C -1.027 173.566 174.600 -0.011 0.000 1.141 293 S CA -0.175 58.035 58.200 0.016 0.000 0.843 293 S CB 1.858 65.082 63.200 0.041 0.000 1.122 293 S HN 1.939 nan 8.310 nan 0.000 0.468 294 I N -0.953 119.651 120.570 0.057 0.000 3.002 294 I HA 1.048 5.263 4.170 0.075 0.000 0.310 294 I C -0.151 176.171 176.117 0.342 0.000 1.087 294 I CA -1.332 60.006 61.300 0.064 0.000 1.017 294 I CB 1.316 39.283 38.000 -0.054 0.000 1.226 294 I HN 1.094 nan 8.210 nan 0.000 0.443 295 A N 2.349 125.507 122.820 0.564 0.000 2.532 295 A HA 0.701 5.065 4.320 0.075 0.000 0.290 295 A C 0.683 178.478 177.584 0.352 0.000 1.143 295 A CA -0.817 51.492 52.037 0.454 0.000 0.728 295 A CB 1.297 20.518 19.000 0.368 0.000 1.317 295 A HN 0.745 nan 8.150 nan 0.000 0.414 296 R N -0.560 120.096 120.500 0.260 0.000 2.154 296 R HA -0.196 4.189 4.340 0.075 0.000 0.248 296 R C 1.625 178.001 176.300 0.127 0.000 1.155 296 R CA 2.265 58.456 56.100 0.153 0.000 0.979 296 R CB -0.479 29.899 30.300 0.130 0.000 0.869 296 R HN 0.764 nan 8.270 nan 0.000 0.452 297 F N 0.968 120.923 119.950 0.008 0.000 2.095 297 F HA -0.187 4.385 4.527 0.075 0.000 0.298 297 F C 0.997 176.730 175.800 -0.112 0.000 1.104 297 F CA 1.425 59.366 58.000 -0.099 0.000 1.232 297 F CB -0.264 38.600 39.000 -0.226 0.000 0.987 297 F HN 0.061 nan 8.300 nan 0.000 0.475 298 H N 0.000 119.164 119.070 0.157 0.000 2.539 298 H HA 0.000 4.601 4.556 0.074 0.000 0.296 298 H CA 0.000 56.077 56.048 0.048 0.000 1.023 298 H CB 0.000 29.847 29.762 0.142 0.000 1.292 298 H HN 0.000 nan 8.280 nan 0.000 0.496