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 2zqr_1_E DATA FIRST_RESID 74 DATA SEQUENCE EDELRVRHLE EENRGIVVLG INRAYGKNSL SKNLIKMLSK AVDALKSDKK DATA SEQUENCE VRTIIIRSEV PGIFCAGADL KERAKMSSSE VGPFVSKIRA VINDIANLPV DATA SEQUENCE PTIAAIDGLA LGGGLELALA CDIRVAASSA KMGLVETKLA IIPGGGGTQR DATA SEQUENCE LPRAIGMSLA KELIFSARVL DGKEAKAVGL ISHVLEQNQE GDAAYRKALD DATA SEQUENCE LAREFLPQGP VAMRVAKLAI NQGMEVDLVT GLAIEEACYA QTIPTKDRLE DATA SEQUENCE GLLAFKEKRP PRYKGE 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.603 176.600 0.005 0.000 1.382 74 E CA 0.000 56.409 56.400 0.015 0.000 0.976 74 E CB 0.000 29.711 29.700 0.019 0.000 0.812 75 D N 1.050 121.452 120.400 0.004 0.000 2.370 75 D HA 0.148 4.767 4.640 -0.036 0.000 0.230 75 D C 1.102 177.386 176.300 -0.027 0.000 1.143 75 D CA 0.227 54.221 54.000 -0.011 0.000 0.834 75 D CB 0.514 41.309 40.800 -0.009 0.000 0.944 75 D HN 0.347 nan 8.370 nan 0.000 0.504 76 E N -0.245 119.943 120.200 -0.020 0.000 2.418 76 E HA 0.027 4.355 4.350 -0.036 0.000 0.197 76 E C -0.352 176.207 176.600 -0.068 0.000 1.026 76 E CA 0.294 56.666 56.400 -0.045 0.000 0.862 76 E CB 0.222 29.915 29.700 -0.012 0.000 0.799 76 E HN 0.272 nan 8.360 nan 0.000 0.518 77 L N 0.435 121.625 121.223 -0.054 0.000 2.614 77 L HA 0.327 4.645 4.340 -0.036 0.000 0.264 77 L C -1.697 175.141 176.870 -0.053 0.000 0.940 77 L CA -0.540 54.263 54.840 -0.063 0.000 0.903 77 L CB 1.456 43.484 42.059 -0.052 0.000 1.306 77 L HN -0.079 nan 8.230 nan 0.000 0.410 78 R N 3.986 124.447 120.500 -0.065 0.000 2.599 78 R HA 0.885 5.203 4.340 -0.036 0.000 0.295 78 R C -1.722 174.536 176.300 -0.071 0.000 0.963 78 R CA -0.965 55.101 56.100 -0.057 0.000 0.883 78 R CB 1.978 32.245 30.300 -0.055 0.000 1.171 78 R HN 0.307 nan 8.270 nan 0.000 0.450 79 V N 3.397 123.268 119.914 -0.072 0.000 2.370 79 V HA 0.448 4.546 4.120 -0.036 0.000 0.283 79 V C -0.031 175.966 176.094 -0.161 0.000 1.023 79 V CA -0.795 61.431 62.300 -0.124 0.000 0.857 79 V CB 1.231 32.977 31.823 -0.128 0.000 0.985 79 V HN 0.694 nan 8.190 nan 0.000 0.443 80 R N 3.362 123.754 120.500 -0.179 0.000 2.387 80 R HA 0.504 4.822 4.340 -0.036 0.000 0.314 80 R C -0.760 175.418 176.300 -0.203 0.000 0.958 80 R CA -0.721 55.301 56.100 -0.130 0.000 0.846 80 R CB 1.416 31.692 30.300 -0.040 0.000 1.147 80 R HN 0.676 nan 8.270 nan 0.000 0.447 81 H N 4.546 123.633 119.070 0.028 0.000 2.821 81 H HA 0.152 4.686 4.556 -0.037 0.000 0.262 81 H C 0.229 175.575 175.328 0.031 0.000 1.402 81 H CA -0.309 55.757 56.048 0.030 0.000 1.293 81 H CB 0.296 30.072 29.762 0.023 0.000 1.533 81 H HN 0.304 nan 8.280 nan 0.000 0.528 82 L N 2.843 124.129 121.223 0.105 0.000 2.543 82 L HA -0.047 4.272 4.340 -0.036 0.000 0.285 82 L C 1.195 178.111 176.870 0.077 0.000 1.236 82 L CA 0.774 55.661 54.840 0.080 0.000 0.871 82 L CB 0.378 42.474 42.059 0.061 0.000 1.121 82 L HN 0.613 nan 8.230 nan 0.000 0.501 83 E N 1.511 121.745 120.200 0.056 0.000 2.476 83 E HA 0.479 4.807 4.350 -0.036 0.000 0.246 83 E C -0.327 176.289 176.600 0.027 0.000 0.872 83 E CA -0.873 55.553 56.400 0.043 0.000 0.867 83 E CB 1.384 31.108 29.700 0.040 0.000 1.533 83 E HN 0.474 nan 8.360 nan 0.000 0.399 84 E N -0.157 120.055 120.200 0.020 0.000 3.182 84 E HA -0.218 4.110 4.350 -0.036 0.000 0.399 84 E C 0.992 177.597 176.600 0.008 0.000 1.476 84 E CA 1.877 58.284 56.400 0.012 0.000 1.220 84 E CB -1.262 28.444 29.700 0.010 0.000 1.538 84 E HN 0.686 nan 8.360 nan 0.000 0.480 85 E N 0.777 120.979 120.200 0.003 0.000 2.481 85 E HA 0.134 4.462 4.350 -0.036 0.000 0.198 85 E C 0.823 177.420 176.600 -0.005 0.000 1.027 85 E CA 0.106 56.504 56.400 -0.003 0.000 0.900 85 E CB 0.011 29.703 29.700 -0.013 0.000 0.993 85 E HN 0.230 nan 8.360 nan 0.000 0.482 86 N N 0.782 119.483 118.700 0.003 0.000 2.184 86 N HA 0.035 4.753 4.740 -0.036 0.000 0.206 86 N C -0.151 175.376 175.510 0.029 0.000 1.151 86 N CA -0.049 53.004 53.050 0.005 0.000 0.878 86 N CB 0.564 39.052 38.487 0.001 0.000 1.014 86 N HN 0.114 nan 8.380 nan 0.000 0.512 87 R N 0.441 120.961 120.500 0.033 0.000 2.494 87 R HA 0.281 4.599 4.340 -0.036 0.000 0.291 87 R C 1.183 177.515 176.300 0.054 0.000 0.953 87 R CA 0.960 57.088 56.100 0.046 0.000 1.098 87 R CB -0.178 30.143 30.300 0.035 0.000 0.911 87 R HN 0.107 nan 8.270 nan 0.000 0.407 88 G N 2.554 111.399 108.800 0.074 0.000 2.391 88 G HA2 -0.231 3.707 3.960 -0.036 0.000 0.204 88 G HA3 -0.231 3.707 3.960 -0.036 0.000 0.204 88 G C 0.190 175.146 174.900 0.093 0.000 1.012 88 G CA -0.353 44.795 45.100 0.081 0.000 0.651 88 G HN 0.518 nan 8.290 nan 0.000 0.494 89 I N 1.901 122.518 120.570 0.078 0.000 2.474 89 I HA 0.500 4.648 4.170 -0.036 0.000 0.287 89 I C 0.022 176.184 176.117 0.075 0.000 1.048 89 I CA -0.702 60.638 61.300 0.067 0.000 1.383 89 I CB 1.684 39.704 38.000 0.034 0.000 1.412 89 I HN -0.070 nan 8.210 nan 0.000 0.531 90 V N 7.231 127.178 119.914 0.056 0.000 2.443 90 V HA 0.274 4.372 4.120 -0.036 0.000 0.293 90 V C -0.039 176.048 176.094 -0.011 0.000 1.021 90 V CA -0.674 61.616 62.300 -0.017 0.000 0.848 90 V CB 1.830 33.624 31.823 -0.048 0.000 0.998 90 V HN 0.387 nan 8.190 nan 0.000 0.424 91 V N 6.096 126.003 119.914 -0.012 0.000 2.465 91 V HA 0.426 4.525 4.120 -0.036 0.000 0.279 91 V C -0.235 175.837 176.094 -0.036 0.000 1.045 91 V CA -0.474 61.846 62.300 0.033 0.000 0.938 91 V CB 1.621 33.508 31.823 0.106 0.000 0.986 91 V HN 0.636 nan 8.190 nan 0.000 0.467 92 L N 5.283 126.494 121.223 -0.021 0.000 2.316 92 L HA 0.839 5.157 4.340 -0.036 0.000 0.280 92 L C 0.302 177.130 176.870 -0.069 0.000 1.006 92 L CA 0.274 55.084 54.840 -0.050 0.000 0.836 92 L CB 0.976 43.017 42.059 -0.031 0.000 1.221 92 L HN 0.683 nan 8.230 nan 0.000 0.418 93 G N 5.508 114.247 108.800 -0.102 0.000 2.420 93 G HA2 0.610 4.548 3.960 -0.036 0.000 0.331 93 G HA3 0.610 4.548 3.960 -0.036 0.000 0.331 93 G C -0.921 173.890 174.900 -0.149 0.000 1.168 93 G CA -0.584 44.431 45.100 -0.141 0.000 0.936 93 G HN 0.554 nan 8.290 nan 0.000 0.479 94 I N 1.509 121.963 120.570 -0.192 0.000 2.312 94 I HA 0.224 4.372 4.170 -0.036 0.000 0.290 94 I C 0.065 176.071 176.117 -0.185 0.000 1.008 94 I CA -0.354 60.828 61.300 -0.195 0.000 1.226 94 I CB 1.547 39.390 38.000 -0.262 0.000 1.371 94 I HN 0.484 nan 8.210 nan 0.000 0.468 95 N N 6.940 125.544 118.700 -0.160 0.000 3.012 95 N HA 0.288 5.007 4.740 -0.036 0.000 0.270 95 N C -0.245 175.138 175.510 -0.212 0.000 1.469 95 N CA -0.329 52.624 53.050 -0.161 0.000 0.928 95 N CB 0.401 38.817 38.487 -0.119 0.000 1.219 95 N HN 0.530 nan 8.380 nan 0.000 0.492 96 R N 2.044 122.372 120.500 -0.285 0.000 2.674 96 R HA 0.292 4.610 4.340 -0.036 0.000 0.270 96 R C 0.529 176.494 176.300 -0.557 0.000 1.492 96 R CA -0.116 55.689 56.100 -0.492 0.000 1.624 96 R CB 0.116 30.209 30.300 -0.345 0.000 1.307 96 R HN 0.408 nan 8.270 nan 0.000 0.683 97 A N 1.154 123.692 122.820 -0.470 0.000 1.940 97 A HA -0.224 4.075 4.320 -0.036 0.000 0.219 97 A C 1.361 178.825 177.584 -0.201 0.000 1.176 97 A CA 1.344 53.218 52.037 -0.273 0.000 0.631 97 A CB -0.524 18.389 19.000 -0.146 0.000 0.814 97 A HN 0.760 nan 8.150 nan 0.000 0.446 98 Y N -1.459 118.832 120.300 -0.015 0.000 2.574 98 Y HA 0.310 4.839 4.550 -0.036 0.000 0.294 98 Y C 1.554 177.449 175.900 -0.009 0.000 1.142 98 Y CA 0.088 58.182 58.100 -0.011 0.000 1.314 98 Y CB -0.977 37.477 38.460 -0.011 0.000 0.991 98 Y HN 0.096 nan 8.280 nan 0.000 0.555 99 G N -0.017 108.813 108.800 0.050 0.000 3.863 99 G HA2 0.176 4.115 3.960 -0.036 0.000 0.290 99 G HA3 0.176 4.115 3.960 -0.036 0.000 0.290 99 G C 0.131 175.025 174.900 -0.010 0.000 1.018 99 G CA -0.692 44.462 45.100 0.091 0.000 0.824 99 G HN 0.198 nan 8.290 nan 0.000 0.507 100 K N 0.891 121.262 120.400 -0.048 0.000 3.148 100 K HA -0.208 4.090 4.320 -0.036 0.000 0.267 100 K C 0.354 176.911 176.600 -0.073 0.000 0.996 100 K CA 0.422 56.680 56.287 -0.048 0.000 0.737 100 K CB -0.899 31.597 32.500 -0.005 0.000 1.308 100 K HN 0.380 nan 8.250 nan 0.000 0.470 101 N N -0.949 117.671 118.700 -0.133 0.000 2.710 101 N HA -0.196 4.523 4.740 -0.036 0.000 0.249 101 N C -0.078 175.377 175.510 -0.093 0.000 1.059 101 N CA 1.613 54.574 53.050 -0.148 0.000 0.720 101 N CB -1.207 37.169 38.487 -0.185 0.000 0.983 101 N HN 0.701 nan 8.380 nan 0.000 0.544 102 S N -0.705 114.968 115.700 -0.046 0.000 2.585 102 S HA 0.343 4.791 4.470 -0.036 0.000 0.273 102 S C 0.740 175.353 174.600 0.022 0.000 1.339 102 S CA -0.746 57.456 58.200 0.003 0.000 1.028 102 S CB 1.110 64.330 63.200 0.033 0.000 0.906 102 S HN 0.282 nan 8.310 nan 0.000 0.528 103 L N 3.534 124.790 121.223 0.055 0.000 2.404 103 L HA 0.222 4.540 4.340 -0.036 0.000 0.277 103 L C 0.918 177.907 176.870 0.199 0.000 1.184 103 L CA -0.456 54.437 54.840 0.088 0.000 1.013 103 L CB -0.777 41.322 42.059 0.066 0.000 1.318 103 L HN 0.865 nan 8.230 nan 0.000 0.435 104 S N 1.055 116.851 115.700 0.160 0.000 2.713 104 S HA 0.362 4.810 4.470 -0.036 0.000 0.283 104 S C 1.009 175.756 174.600 0.246 0.000 1.161 104 S CA -0.931 57.375 58.200 0.177 0.000 0.999 104 S CB 1.899 65.155 63.200 0.094 0.000 1.039 104 S HN 0.503 nan 8.310 nan 0.000 0.548 105 K N 1.157 121.686 120.400 0.214 0.000 2.052 105 K HA -0.238 4.060 4.320 -0.036 0.000 0.215 105 K C 2.096 178.791 176.600 0.158 0.000 1.053 105 K CA 1.978 58.423 56.287 0.264 0.000 0.934 105 K CB -0.517 32.047 32.500 0.106 0.000 0.717 105 K HN 0.684 nan 8.250 nan 0.000 0.450 106 N N 0.892 119.650 118.700 0.098 0.000 2.120 106 N HA -0.170 4.548 4.740 -0.036 0.000 0.188 106 N C 1.923 177.467 175.510 0.057 0.000 1.024 106 N CA 0.921 54.012 53.050 0.068 0.000 0.852 106 N CB 0.019 38.541 38.487 0.057 0.000 1.003 106 N HN 0.050 nan 8.380 nan 0.000 0.424 107 L N 1.402 122.660 121.223 0.058 0.000 2.093 107 L HA -0.036 4.282 4.340 -0.036 0.000 0.208 107 L C 2.116 178.999 176.870 0.022 0.000 1.085 107 L CA 1.020 55.875 54.840 0.026 0.000 0.755 107 L CB -0.477 41.587 42.059 0.009 0.000 0.904 107 L HN 0.179 nan 8.230 nan 0.000 0.435 108 I N -0.320 120.279 120.570 0.049 0.000 2.226 108 I HA -0.279 3.869 4.170 -0.036 0.000 0.245 108 I C 2.398 178.522 176.117 0.013 0.000 1.100 108 I CA 1.350 62.661 61.300 0.018 0.000 1.374 108 I CB -0.902 37.107 38.000 0.015 0.000 1.057 108 I HN 0.376 nan 8.210 nan 0.000 0.413 109 K N -0.009 120.413 120.400 0.036 0.000 2.001 109 K HA -0.141 4.157 4.320 -0.036 0.000 0.208 109 K C 2.166 178.775 176.600 0.015 0.000 1.048 109 K CA 1.188 57.491 56.287 0.027 0.000 0.932 109 K CB -0.165 32.359 32.500 0.040 0.000 0.715 109 K HN 0.182 nan 8.250 nan 0.000 0.437 110 M N 0.797 120.405 119.600 0.015 0.000 2.082 110 M HA -0.216 4.243 4.480 -0.036 0.000 0.258 110 M C 2.251 178.549 176.300 -0.003 0.000 1.069 110 M CA 1.358 56.662 55.300 0.006 0.000 1.102 110 M CB -0.165 32.437 32.600 0.003 0.000 1.336 110 M HN 0.116 nan 8.290 nan 0.000 0.404 111 L N -0.526 120.692 121.223 -0.009 0.000 2.042 111 L HA -0.195 4.123 4.340 -0.036 0.000 0.210 111 L C 2.529 179.392 176.870 -0.012 0.000 1.076 111 L CA 2.114 56.944 54.840 -0.017 0.000 0.749 111 L CB -0.832 41.212 42.059 -0.025 0.000 0.893 111 L HN 0.268 nan 8.230 nan 0.000 0.432 112 S N -1.005 114.690 115.700 -0.009 0.000 2.368 112 S HA -0.247 4.201 4.470 -0.036 0.000 0.225 112 S C 2.207 176.807 174.600 -0.001 0.000 1.030 112 S CA 1.608 59.803 58.200 -0.007 0.000 0.999 112 S CB -0.331 62.864 63.200 -0.009 0.000 0.844 112 S HN 0.511 nan 8.310 nan 0.000 0.459 113 K N 0.538 120.940 120.400 0.003 0.000 2.025 113 K HA -0.032 4.267 4.320 -0.036 0.000 0.207 113 K C 2.225 178.830 176.600 0.009 0.000 1.049 113 K CA 1.207 57.498 56.287 0.007 0.000 0.933 113 K CB -0.551 31.955 32.500 0.009 0.000 0.714 113 K HN 0.386 nan 8.250 nan 0.000 0.438 114 A N 0.852 123.675 122.820 0.004 0.000 1.908 114 A HA -0.119 4.179 4.320 -0.036 0.000 0.218 114 A C 2.269 179.857 177.584 0.008 0.000 1.181 114 A CA 1.710 53.750 52.037 0.004 0.000 0.627 114 A CB -0.658 18.337 19.000 -0.009 0.000 0.818 114 A HN 0.183 nan 8.150 nan 0.000 0.445 115 V N 0.437 120.353 119.914 0.004 0.000 2.295 115 V HA -0.261 3.838 4.120 -0.036 0.000 0.246 115 V C 2.212 178.314 176.094 0.012 0.000 1.049 115 V CA 2.438 64.743 62.300 0.007 0.000 1.024 115 V CB -0.985 30.840 31.823 0.002 0.000 0.648 115 V HN 0.520 nan 8.190 nan 0.000 0.447 116 D N 0.436 120.842 120.400 0.010 0.000 2.092 116 D HA -0.156 4.462 4.640 -0.036 0.000 0.193 116 D C 2.213 178.523 176.300 0.017 0.000 0.994 116 D CA 1.746 55.753 54.000 0.011 0.000 0.828 116 D CB -0.482 40.324 40.800 0.008 0.000 0.963 116 D HN 0.409 nan 8.370 nan 0.000 0.450 117 A N 0.398 123.231 122.820 0.021 0.000 1.859 117 A HA -0.201 4.097 4.320 -0.036 0.000 0.217 117 A C 2.039 179.647 177.584 0.040 0.000 1.198 117 A CA 1.385 53.441 52.037 0.031 0.000 0.629 117 A CB -0.977 18.046 19.000 0.038 0.000 0.830 117 A HN 0.182 nan 8.150 nan 0.000 0.446 118 L N -0.049 121.201 121.223 0.045 0.000 2.127 118 L HA -0.173 4.145 4.340 -0.036 0.000 0.211 118 L C 2.364 179.259 176.870 0.042 0.000 1.089 118 L CA 2.313 57.187 54.840 0.056 0.000 0.757 118 L CB -0.781 41.306 42.059 0.047 0.000 0.899 118 L HN 0.570 nan 8.230 nan 0.000 0.434 119 K N -0.473 119.945 120.400 0.029 0.000 2.281 119 K HA -0.147 4.151 4.320 -0.036 0.000 0.203 119 K C 1.853 178.465 176.600 0.020 0.000 1.046 119 K CA 1.478 57.778 56.287 0.022 0.000 0.938 119 K CB 0.041 32.550 32.500 0.015 0.000 0.737 119 K HN 0.463 nan 8.250 nan 0.000 0.458 120 S N -0.718 114.995 115.700 0.022 0.000 2.523 120 S HA 0.030 4.478 4.470 -0.036 0.000 0.217 120 S C 0.225 174.838 174.600 0.021 0.000 0.996 120 S CA -0.588 57.623 58.200 0.017 0.000 0.921 120 S CB 0.080 63.288 63.200 0.014 0.000 0.829 120 S HN 0.230 nan 8.310 nan 0.000 0.495 121 D N 3.105 123.524 120.400 0.033 0.000 2.455 121 D HA 0.027 4.645 4.640 -0.036 0.000 0.241 121 D C 1.118 177.435 176.300 0.028 0.000 1.138 121 D CA 0.249 54.272 54.000 0.037 0.000 0.877 121 D CB 1.001 41.845 40.800 0.075 0.000 1.187 121 D HN 0.409 nan 8.370 nan 0.000 0.451 122 K N 3.393 123.802 120.400 0.015 0.000 2.334 122 K HA -0.046 4.253 4.320 -0.036 0.000 0.195 122 K C 1.219 177.828 176.600 0.015 0.000 1.045 122 K CA 0.333 56.627 56.287 0.011 0.000 1.004 122 K CB 0.041 32.543 32.500 0.003 0.000 0.837 122 K HN 0.397 nan 8.250 nan 0.000 0.510 123 K N 1.148 121.557 120.400 0.014 0.000 2.404 123 K HA 0.171 4.469 4.320 -0.036 0.000 0.194 123 K C 0.102 176.731 176.600 0.049 0.000 1.023 123 K CA -0.264 56.036 56.287 0.021 0.000 1.094 123 K CB 0.249 32.747 32.500 -0.002 0.000 0.841 123 K HN -0.169 nan 8.250 nan 0.000 0.523 124 V N 2.581 122.534 119.914 0.066 0.000 2.655 124 V HA 0.061 4.159 4.120 -0.036 0.000 0.300 124 V C 0.927 177.066 176.094 0.075 0.000 1.044 124 V CA -0.335 62.018 62.300 0.089 0.000 1.095 124 V CB 1.020 32.900 31.823 0.095 0.000 0.952 124 V HN 0.372 nan 8.190 nan 0.000 0.485 125 R N 1.657 122.210 120.500 0.088 0.000 2.342 125 R HA 0.299 4.617 4.340 -0.036 0.000 0.204 125 R C 0.083 176.457 176.300 0.122 0.000 0.882 125 R CA 0.292 56.448 56.100 0.094 0.000 1.041 125 R CB 0.867 31.227 30.300 0.101 0.000 1.188 125 R HN 0.733 nan 8.270 nan 0.000 0.598 126 T N 0.730 115.357 114.554 0.121 0.000 3.047 126 T HA 0.494 4.822 4.350 -0.036 0.000 0.340 126 T C -0.971 173.792 174.700 0.105 0.000 1.421 126 T CA -0.494 61.692 62.100 0.143 0.000 1.090 126 T CB 2.204 71.189 68.868 0.195 0.000 1.292 126 T HN -0.112 nan 8.240 nan 0.000 0.480 127 I N 2.785 123.416 120.570 0.102 0.000 2.433 127 I HA 0.560 4.709 4.170 -0.036 0.000 0.292 127 I C -0.692 175.480 176.117 0.092 0.000 1.001 127 I CA -0.912 60.436 61.300 0.080 0.000 1.119 127 I CB 1.765 39.804 38.000 0.064 0.000 1.289 127 I HN 0.465 nan 8.210 nan 0.000 0.438 128 I N 6.812 127.438 120.570 0.093 0.000 2.389 128 I HA 0.416 4.565 4.170 -0.036 0.000 0.288 128 I C -0.466 175.729 176.117 0.130 0.000 0.999 128 I CA -0.460 60.917 61.300 0.127 0.000 1.129 128 I CB 1.668 39.766 38.000 0.164 0.000 1.288 128 I HN 0.350 nan 8.210 nan 0.000 0.444 129 I N 7.228 127.889 120.570 0.152 0.000 2.321 129 I HA 0.431 4.579 4.170 -0.036 0.000 0.291 129 I C -0.174 176.087 176.117 0.240 0.000 0.998 129 I CA -0.477 60.910 61.300 0.144 0.000 1.227 129 I CB 1.046 39.141 38.000 0.158 0.000 1.368 129 I HN 0.635 nan 8.210 nan 0.000 0.466 130 R N 3.780 124.342 120.500 0.102 0.000 2.766 130 R HA 0.583 4.901 4.340 -0.036 0.000 0.270 130 R C -1.208 175.007 176.300 -0.141 0.000 1.035 130 R CA -0.848 55.330 56.100 0.130 0.000 0.911 130 R CB 0.953 31.340 30.300 0.144 0.000 1.243 130 R HN 0.362 nan 8.270 nan 0.000 0.460 131 S N -0.691 114.932 115.700 -0.128 0.000 2.578 131 S HA 0.289 4.737 4.470 -0.036 0.000 0.283 131 S C -0.030 174.477 174.600 -0.155 0.000 1.195 131 S CA -0.648 57.435 58.200 -0.194 0.000 1.050 131 S CB 0.947 64.042 63.200 -0.175 0.000 1.012 131 S HN 0.587 nan 8.310 nan 0.000 0.511 132 E N 1.944 122.047 120.200 -0.162 0.000 2.442 132 E HA 0.089 4.418 4.350 -0.036 0.000 0.195 132 E C -0.140 176.397 176.600 -0.106 0.000 1.030 132 E CA 0.343 56.656 56.400 -0.146 0.000 0.869 132 E CB 0.291 29.910 29.700 -0.136 0.000 0.857 132 E HN 0.405 nan 8.360 nan 0.000 0.505 133 V N 3.769 123.624 119.914 -0.098 0.000 2.350 133 V HA 0.196 4.294 4.120 -0.036 0.000 0.276 133 V C -2.320 173.753 176.094 -0.035 0.000 1.028 133 V CA -1.992 60.267 62.300 -0.069 0.000 0.860 133 V CB 1.055 32.828 31.823 -0.083 0.000 0.990 133 V HN -0.084 nan 8.190 nan 0.000 0.453 134 P HA 0.239 nan 4.420 nan 0.000 0.268 134 P C 1.025 178.331 177.300 0.011 0.000 1.204 134 P CA 1.159 64.260 63.100 0.002 0.000 0.768 134 P CB 0.750 32.450 31.700 0.000 0.000 0.842 135 G N 2.203 111.019 108.800 0.028 0.000 2.179 135 G HA2 -0.239 3.699 3.960 -0.036 0.000 0.260 135 G HA3 -0.239 3.699 3.960 -0.036 0.000 0.260 135 G C 0.035 174.960 174.900 0.043 0.000 0.977 135 G CA -0.147 44.972 45.100 0.032 0.000 0.641 135 G HN 0.505 nan 8.290 nan 0.000 0.533 136 I N -1.025 119.574 120.570 0.048 0.000 2.607 136 I HA 0.518 4.666 4.170 -0.036 0.000 0.290 136 I C 0.560 176.734 176.117 0.095 0.000 1.129 136 I CA -1.050 60.284 61.300 0.057 0.000 1.042 136 I CB 1.686 39.689 38.000 0.005 0.000 1.242 136 I HN -0.035 nan 8.210 nan 0.000 0.421 137 F N 4.938 124.877 119.950 -0.018 0.000 2.390 137 F HA 0.440 4.945 4.527 -0.036 0.000 0.281 137 F C 0.439 176.226 175.800 -0.022 0.000 1.016 137 F CA -0.005 57.984 58.000 -0.018 0.000 1.286 137 F CB 0.808 39.804 39.000 -0.006 0.000 1.134 137 F HN 0.486 nan 8.300 nan 0.000 0.597 138 C N 0.706 120.044 119.300 0.063 0.000 3.198 138 C HA 0.595 5.033 4.460 -0.036 0.000 0.438 138 C C 0.402 175.433 174.990 0.069 0.000 0.952 138 C CA -0.463 58.541 59.018 -0.024 0.000 1.216 138 C CB 0.064 27.739 27.740 -0.109 0.000 1.594 138 C HN 0.630 nan 8.230 nan 0.000 0.598 139 A N 3.855 126.695 122.820 0.034 0.000 2.302 139 A HA 0.624 4.922 4.320 -0.036 0.000 0.219 139 A C 1.470 179.083 177.584 0.049 0.000 1.243 139 A CA 1.509 53.574 52.037 0.047 0.000 0.856 139 A CB -0.922 18.099 19.000 0.035 0.000 0.893 139 A HN 2.868 nan 8.150 nan 0.000 0.491 140 G N -1.015 107.814 108.800 0.048 0.000 2.568 140 G HA2 0.273 4.211 3.960 -0.036 0.000 0.222 140 G HA3 0.273 4.211 3.960 -0.036 0.000 0.222 140 G C 0.390 175.329 174.900 0.065 0.000 1.321 140 G CA -0.371 44.761 45.100 0.054 0.000 0.893 140 G HN 1.708 nan 8.290 nan 0.000 0.569 141 A N -0.275 122.598 122.820 0.089 0.000 2.507 141 A HA 0.477 4.775 4.320 -0.036 0.000 0.235 141 A C 0.444 178.090 177.584 0.104 0.000 1.070 141 A CA 1.260 53.382 52.037 0.142 0.000 0.768 141 A CB 0.176 19.291 19.000 0.191 0.000 1.011 141 A HN 1.294 nan 8.150 nan 0.000 0.502 142 D N 1.293 121.756 120.400 0.104 0.000 2.365 142 D HA 0.321 4.939 4.640 -0.036 0.000 0.237 142 D C 1.043 177.358 176.300 0.025 0.000 1.190 142 D CA -0.048 53.983 54.000 0.053 0.000 0.867 142 D CB 0.162 40.985 40.800 0.038 0.000 1.050 142 D HN 0.408 nan 8.370 nan 0.000 0.491 143 L N 3.351 124.591 121.223 0.028 0.000 2.187 143 L HA -0.166 4.152 4.340 -0.036 0.000 0.213 143 L C 2.297 179.165 176.870 -0.003 0.000 1.100 143 L CA 0.746 55.596 54.840 0.016 0.000 0.765 143 L CB -0.310 41.761 42.059 0.021 0.000 0.904 143 L HN 0.406 nan 8.230 nan 0.000 0.437 144 K N 0.592 120.989 120.400 -0.005 0.000 1.991 144 K HA -0.179 4.120 4.320 -0.036 0.000 0.212 144 K C 1.915 178.489 176.600 -0.044 0.000 1.049 144 K CA 1.591 57.868 56.287 -0.017 0.000 0.932 144 K CB -0.390 32.104 32.500 -0.009 0.000 0.717 144 K HN 0.447 nan 8.250 nan 0.000 0.441 145 E N 0.259 120.417 120.200 -0.070 0.000 2.110 145 E HA -0.207 4.121 4.350 -0.036 0.000 0.193 145 E C 2.176 178.690 176.600 -0.143 0.000 0.988 145 E CA 0.788 57.109 56.400 -0.131 0.000 0.804 145 E CB -0.109 29.462 29.700 -0.216 0.000 0.745 145 E HN 0.071 nan 8.360 nan 0.000 0.458 146 R N 1.415 121.852 120.500 -0.105 0.000 2.073 146 R HA -0.107 4.212 4.340 -0.036 0.000 0.234 146 R C 2.152 178.425 176.300 -0.045 0.000 1.134 146 R CA 1.702 57.761 56.100 -0.070 0.000 0.952 146 R CB -0.831 29.462 30.300 -0.013 0.000 0.850 146 R HN 0.163 nan 8.270 nan 0.000 0.433 147 A N 0.821 123.622 122.820 -0.033 0.000 1.917 147 A HA -0.190 4.108 4.320 -0.036 0.000 0.219 147 A C 1.232 178.798 177.584 -0.030 0.000 1.182 147 A CA 1.881 53.904 52.037 -0.023 0.000 0.633 147 A CB -0.443 18.546 19.000 -0.018 0.000 0.819 147 A HN 0.383 nan 8.150 nan 0.000 0.448 148 K N -0.820 119.553 120.400 -0.045 0.000 3.226 148 K HA 0.409 4.707 4.320 -0.036 0.000 0.268 148 K C -0.512 176.053 176.600 -0.059 0.000 1.217 148 K CA 0.144 56.402 56.287 -0.048 0.000 1.242 148 K CB -0.140 32.328 32.500 -0.053 0.000 1.389 148 K HN 0.460 nan 8.250 nan 0.000 0.406 149 M N 1.635 121.206 119.600 -0.049 0.000 2.149 149 M HA 0.096 4.554 4.480 -0.036 0.000 0.273 149 M C -0.654 175.633 176.300 -0.022 0.000 0.972 149 M CA -0.504 54.766 55.300 -0.050 0.000 0.984 149 M CB 1.757 34.312 32.600 -0.075 0.000 1.699 149 M HN 0.218 nan 8.290 nan 0.000 0.462 150 S N 1.889 117.580 115.700 -0.016 0.000 2.563 150 S HA 0.059 4.508 4.470 -0.036 0.000 0.284 150 S C 1.227 175.830 174.600 0.006 0.000 1.331 150 S CA 0.115 58.313 58.200 -0.004 0.000 1.047 150 S CB 0.992 64.191 63.200 -0.002 0.000 0.859 150 S HN 0.871 nan 8.310 nan 0.000 0.514 151 S N 2.286 117.992 115.700 0.010 0.000 2.380 151 S HA -0.239 4.209 4.470 -0.036 0.000 0.229 151 S C 1.922 176.536 174.600 0.024 0.000 1.043 151 S CA 1.479 59.689 58.200 0.018 0.000 1.038 151 S CB -1.627 61.582 63.200 0.015 0.000 0.872 151 S HN 1.340 nan 8.310 nan 0.000 0.456 152 S N 1.221 116.933 115.700 0.020 0.000 2.547 152 S HA 0.005 4.453 4.470 -0.036 0.000 0.235 152 S C 1.476 176.095 174.600 0.033 0.000 0.980 152 S CA 0.815 59.029 58.200 0.024 0.000 0.941 152 S CB -0.445 62.766 63.200 0.018 0.000 0.763 152 S HN 0.752 nan 8.310 nan 0.000 0.532 153 E N 0.446 120.667 120.200 0.034 0.000 2.307 153 E HA 0.091 4.419 4.350 -0.036 0.000 0.195 153 E C 1.854 178.507 176.600 0.088 0.000 0.975 153 E CA 0.422 56.851 56.400 0.048 0.000 0.878 153 E CB 0.003 29.713 29.700 0.018 0.000 0.845 153 E HN 0.358 nan 8.360 nan 0.000 0.488 154 V N 1.207 121.166 119.914 0.076 0.000 2.223 154 V HA -0.227 3.871 4.120 -0.036 0.000 0.244 154 V C 2.428 178.598 176.094 0.128 0.000 1.045 154 V CA 2.217 64.585 62.300 0.113 0.000 1.000 154 V CB -1.156 30.712 31.823 0.075 0.000 0.635 154 V HN 0.411 nan 8.190 nan 0.000 0.445 155 G N 0.680 109.528 108.800 0.080 0.000 2.513 155 G HA2 -0.248 3.690 3.960 -0.036 0.000 0.219 155 G HA3 -0.248 3.690 3.960 -0.036 0.000 0.219 155 G C -0.210 174.727 174.900 0.061 0.000 1.160 155 G CA 1.429 46.565 45.100 0.060 0.000 0.767 155 G HN 0.525 nan 8.290 nan 0.000 0.571 156 P HA -0.051 nan 4.420 nan 0.000 0.217 156 P C 1.538 178.890 177.300 0.085 0.000 1.150 156 P CA 0.546 63.687 63.100 0.069 0.000 0.832 156 P CB -0.109 31.637 31.700 0.076 0.000 0.787 157 F N -0.061 119.894 119.950 0.007 0.000 2.206 157 F HA -0.124 4.382 4.527 -0.036 0.000 0.298 157 F C 1.831 177.636 175.800 0.008 0.000 1.090 157 F CA 1.132 59.136 58.000 0.008 0.000 1.323 157 F CB -0.664 38.340 39.000 0.008 0.000 1.028 157 F HN -0.312 nan 8.300 nan 0.000 0.492 158 V N -0.718 119.173 119.914 -0.039 0.000 2.379 158 V HA -0.230 3.868 4.120 -0.036 0.000 0.245 158 V C 2.403 178.415 176.094 -0.138 0.000 1.044 158 V CA 1.975 64.212 62.300 -0.104 0.000 1.036 158 V CB -0.924 30.913 31.823 0.022 0.000 0.664 158 V HN 0.305 nan 8.190 nan 0.000 0.453 159 S N -0.584 115.065 115.700 -0.084 0.000 2.419 159 S HA -0.215 4.233 4.470 -0.036 0.000 0.233 159 S C 1.987 176.522 174.600 -0.108 0.000 1.016 159 S CA 1.488 59.646 58.200 -0.070 0.000 0.974 159 S CB -0.254 62.926 63.200 -0.033 0.000 0.786 159 S HN 0.589 nan 8.310 nan 0.000 0.492 160 K N 0.906 121.202 120.400 -0.173 0.000 2.155 160 K HA 0.087 4.385 4.320 -0.036 0.000 0.203 160 K C 1.812 178.272 176.600 -0.234 0.000 1.052 160 K CA 0.853 57.023 56.287 -0.194 0.000 0.948 160 K CB -0.109 32.253 32.500 -0.230 0.000 0.728 160 K HN 0.308 nan 8.250 nan 0.000 0.448 161 I N 0.216 120.594 120.570 -0.320 0.000 2.406 161 I HA -0.186 3.963 4.170 -0.036 0.000 0.249 161 I C 2.600 178.638 176.117 -0.131 0.000 1.122 161 I CA 0.698 61.849 61.300 -0.249 0.000 1.431 161 I CB -0.123 37.713 38.000 -0.274 0.000 1.087 161 I HN 0.152 nan 8.210 nan 0.000 0.424 162 R N 1.066 121.499 120.500 -0.111 0.000 2.096 162 R HA -0.156 4.162 4.340 -0.036 0.000 0.235 162 R C 2.337 178.605 176.300 -0.052 0.000 1.127 162 R CA 1.521 57.583 56.100 -0.064 0.000 0.968 162 R CB -0.166 30.104 30.300 -0.050 0.000 0.861 162 R HN 0.349 nan 8.270 nan 0.000 0.440 163 A N 0.075 122.858 122.820 -0.062 0.000 1.873 163 A HA -0.082 4.217 4.320 -0.036 0.000 0.215 163 A C 2.215 179.774 177.584 -0.041 0.000 1.186 163 A CA 1.456 53.465 52.037 -0.046 0.000 0.616 163 A CB -0.481 18.491 19.000 -0.047 0.000 0.823 163 A HN 0.202 nan 8.150 nan 0.000 0.442 164 V N 0.451 120.333 119.914 -0.054 0.000 2.295 164 V HA -0.266 3.832 4.120 -0.036 0.000 0.246 164 V C 2.410 178.487 176.094 -0.028 0.000 1.049 164 V CA 1.939 64.214 62.300 -0.042 0.000 1.024 164 V CB -0.791 30.999 31.823 -0.054 0.000 0.648 164 V HN 0.557 nan 8.190 nan 0.000 0.447 165 I N 0.788 121.339 120.570 -0.031 0.000 2.264 165 I HA -0.277 3.871 4.170 -0.036 0.000 0.248 165 I C 2.404 178.516 176.117 -0.007 0.000 1.111 165 I CA 2.086 63.377 61.300 -0.014 0.000 1.382 165 I CB -0.497 37.495 38.000 -0.013 0.000 1.060 165 I HN 0.420 nan 8.210 nan 0.000 0.418 166 N N 0.820 119.512 118.700 -0.014 0.000 2.270 166 N HA -0.176 4.542 4.740 -0.036 0.000 0.181 166 N C 1.436 176.942 175.510 -0.006 0.000 1.016 166 N CA 1.196 54.240 53.050 -0.009 0.000 0.870 166 N CB 0.019 38.498 38.487 -0.013 0.000 0.979 166 N HN 0.180 nan 8.380 nan 0.000 0.431 167 D N 0.289 120.684 120.400 -0.008 0.000 2.144 167 D HA -0.114 4.504 4.640 -0.036 0.000 0.199 167 D C 1.824 178.125 176.300 0.002 0.000 0.984 167 D CA 0.619 54.616 54.000 -0.004 0.000 0.834 167 D CB -0.077 40.719 40.800 -0.006 0.000 0.955 167 D HN 0.330 nan 8.370 nan 0.000 0.465 168 I N 1.335 121.907 120.570 0.004 0.000 2.226 168 I HA -0.203 3.946 4.170 -0.036 0.000 0.245 168 I C 2.473 178.600 176.117 0.017 0.000 1.100 168 I CA 0.686 61.995 61.300 0.014 0.000 1.374 168 I CB -1.111 36.900 38.000 0.019 0.000 1.057 168 I HN -0.110 nan 8.210 nan 0.000 0.413 169 A N 0.819 123.646 122.820 0.011 0.000 2.019 169 A HA -0.172 4.126 4.320 -0.036 0.000 0.219 169 A C 1.813 179.400 177.584 0.006 0.000 1.164 169 A CA 1.506 53.548 52.037 0.010 0.000 0.644 169 A CB -0.536 18.466 19.000 0.004 0.000 0.805 169 A HN 0.460 nan 8.150 nan 0.000 0.449 170 N N -0.298 118.405 118.700 0.005 0.000 2.270 170 N HA 0.184 4.902 4.740 -0.036 0.000 0.198 170 N C -0.071 175.442 175.510 0.005 0.000 1.117 170 N CA -0.055 52.996 53.050 0.002 0.000 0.845 170 N CB -0.000 38.486 38.487 -0.000 0.000 0.980 170 N HN 0.427 nan 8.380 nan 0.000 0.486 171 L N 1.734 122.964 121.223 0.011 0.000 2.543 171 L HA -0.026 4.292 4.340 -0.036 0.000 0.285 171 L C -0.855 176.023 176.870 0.013 0.000 1.236 171 L CA -0.852 53.997 54.840 0.016 0.000 0.871 171 L CB 0.331 42.405 42.059 0.025 0.000 1.121 171 L HN -0.102 nan 8.230 nan 0.000 0.501 172 P HA -0.171 nan 4.420 nan 0.000 0.214 172 P C 0.152 177.455 177.300 0.005 0.000 1.169 172 P CA 1.078 64.182 63.100 0.007 0.000 0.908 172 P CB -0.001 31.705 31.700 0.011 0.000 0.791 173 V N -6.367 113.558 119.914 0.019 0.000 3.262 173 V HA 0.509 4.607 4.120 -0.036 0.000 0.313 173 V C -2.575 173.539 176.094 0.033 0.000 1.070 173 V CA -2.842 59.473 62.300 0.024 0.000 1.049 173 V CB -0.043 31.810 31.823 0.050 0.000 1.157 173 V HN -0.203 nan 8.190 nan 0.000 0.454 174 P HA 0.258 nan 4.420 nan 0.000 0.267 174 P C -0.443 176.929 177.300 0.121 0.000 1.200 174 P CA 0.414 63.551 63.100 0.062 0.000 0.772 174 P CB 0.313 32.053 31.700 0.067 0.000 0.855 175 T N 0.208 114.830 114.554 0.114 0.000 2.893 175 T HA 0.798 5.126 4.350 -0.036 0.000 0.291 175 T C -0.460 174.319 174.700 0.132 0.000 1.028 175 T CA -0.753 61.415 62.100 0.113 0.000 0.995 175 T CB 0.838 69.755 68.868 0.081 0.000 1.051 175 T HN 0.128 nan 8.240 nan 0.000 0.470 176 I N 1.358 122.004 120.570 0.127 0.000 2.533 176 I HA 0.618 4.766 4.170 -0.036 0.000 0.290 176 I C -0.230 175.957 176.117 0.118 0.000 1.056 176 I CA -1.395 59.976 61.300 0.118 0.000 1.057 176 I CB 2.140 40.202 38.000 0.105 0.000 1.240 176 I HN 0.935 nan 8.210 nan 0.000 0.423 177 A N 4.772 127.645 122.820 0.089 0.000 2.249 177 A HA 0.804 5.102 4.320 -0.036 0.000 0.314 177 A C 0.005 177.597 177.584 0.014 0.000 1.290 177 A CA -0.496 51.593 52.037 0.086 0.000 0.893 177 A CB 0.756 19.757 19.000 0.001 0.000 1.165 177 A HN 0.797 nan 8.150 nan 0.000 0.530 178 A N 4.055 126.949 122.820 0.123 0.000 2.621 178 A HA 0.558 4.856 4.320 -0.036 0.000 0.329 178 A C -0.092 177.505 177.584 0.022 0.000 1.458 178 A CA -0.306 51.794 52.037 0.105 0.000 1.052 178 A CB -0.569 18.578 19.000 0.246 0.000 1.142 178 A HN 0.749 nan 8.150 nan 0.000 0.523 179 I N 2.418 122.844 120.570 -0.241 0.000 2.329 179 I HA 0.102 4.250 4.170 -0.036 0.000 0.295 179 I C -0.066 176.017 176.117 -0.057 0.000 1.109 179 I CA 0.004 61.073 61.300 -0.386 0.000 1.297 179 I CB 0.656 38.363 38.000 -0.488 0.000 1.433 179 I HN 0.541 nan 8.210 nan 0.000 0.509 180 D N 4.942 125.402 120.400 0.100 0.000 2.395 180 D HA 0.256 4.874 4.640 -0.036 0.000 0.213 180 D C 0.722 177.075 176.300 0.089 0.000 1.110 180 D CA 0.264 54.319 54.000 0.093 0.000 0.835 180 D CB 1.382 42.249 40.800 0.112 0.000 0.965 180 D HN 0.734 nan 8.370 nan 0.000 0.505 181 G N 0.154 109.022 108.800 0.113 0.000 2.677 181 G HA2 0.312 4.251 3.960 -0.036 0.000 0.283 181 G HA3 0.312 4.251 3.960 -0.036 0.000 0.283 181 G C -1.531 173.430 174.900 0.102 0.000 1.221 181 G CA -0.653 44.505 45.100 0.097 0.000 0.851 181 G HN 0.068 nan 8.290 nan 0.000 0.504 182 L N 1.432 122.715 121.223 0.099 0.000 2.410 182 L HA 0.666 4.984 4.340 -0.036 0.000 0.273 182 L C 0.446 177.407 176.870 0.151 0.000 1.144 182 L CA -0.019 54.876 54.840 0.091 0.000 0.863 182 L CB 0.677 42.774 42.059 0.064 0.000 1.140 182 L HN 0.903 nan 8.230 nan 0.000 0.463 183 A N 7.291 130.181 122.820 0.117 0.000 2.483 183 A HA 0.629 4.927 4.320 -0.036 0.000 0.308 183 A C -1.004 176.637 177.584 0.095 0.000 1.291 183 A CA -0.451 51.684 52.037 0.162 0.000 0.774 183 A CB 0.068 19.106 19.000 0.063 0.000 1.134 183 A HN 0.683 nan 8.150 nan 0.000 0.471 184 L N 2.245 123.526 121.223 0.097 0.000 2.346 184 L HA 0.655 4.973 4.340 -0.036 0.000 0.276 184 L C 1.316 178.224 176.870 0.063 0.000 1.006 184 L CA 0.250 55.129 54.840 0.065 0.000 0.817 184 L CB 1.851 43.942 42.059 0.053 0.000 1.272 184 L HN 1.067 nan 8.230 nan 0.000 0.421 185 G N 2.497 111.327 108.800 0.049 0.000 2.665 185 G HA2 -0.384 3.554 3.960 -0.036 0.000 0.326 185 G HA3 -0.384 3.554 3.960 -0.036 0.000 0.326 185 G C 0.974 175.904 174.900 0.050 0.000 1.231 185 G CA 0.564 45.691 45.100 0.045 0.000 0.992 185 G HN 0.966 nan 8.290 nan 0.000 0.549 186 G N 0.390 109.219 108.800 0.048 0.000 2.556 186 G HA2 0.043 3.981 3.960 -0.036 0.000 0.220 186 G HA3 0.043 3.981 3.960 -0.036 0.000 0.220 186 G C 2.061 177.004 174.900 0.071 0.000 1.156 186 G CA 2.657 47.783 45.100 0.043 0.000 0.766 186 G HN 1.885 nan 8.290 nan 0.000 0.583 187 G N 0.809 109.668 108.800 0.097 0.000 2.514 187 G HA2 -0.227 3.711 3.960 -0.036 0.000 0.217 187 G HA3 -0.227 3.711 3.960 -0.036 0.000 0.217 187 G C 1.761 176.805 174.900 0.240 0.000 1.198 187 G CA 1.252 46.467 45.100 0.192 0.000 0.780 187 G HN 0.484 nan 8.290 nan 0.000 0.565 188 L N 0.692 121.996 121.223 0.135 0.000 2.083 188 L HA 0.071 4.389 4.340 -0.036 0.000 0.209 188 L C 2.564 179.465 176.870 0.052 0.000 1.083 188 L CA 2.071 56.950 54.840 0.065 0.000 0.752 188 L CB -0.688 41.388 42.059 0.027 0.000 0.899 188 L HN 0.400 nan 8.230 nan 0.000 0.433 189 E N -0.866 119.367 120.200 0.055 0.000 2.106 189 E HA -0.238 4.090 4.350 -0.036 0.000 0.192 189 E C 2.092 178.722 176.600 0.050 0.000 0.984 189 E CA 1.315 57.737 56.400 0.036 0.000 0.806 189 E CB -0.268 29.447 29.700 0.025 0.000 0.750 189 E HN 0.450 nan 8.360 nan 0.000 0.458 190 L N 0.821 122.095 121.223 0.085 0.000 2.046 190 L HA -0.123 4.195 4.340 -0.036 0.000 0.208 190 L C 2.166 179.110 176.870 0.123 0.000 1.077 190 L CA 2.088 56.989 54.840 0.103 0.000 0.747 190 L CB -0.596 41.544 42.059 0.135 0.000 0.896 190 L HN 0.036 nan 8.230 nan 0.000 0.432 191 A N -0.537 122.371 122.820 0.147 0.000 1.933 191 A HA -0.156 4.142 4.320 -0.036 0.000 0.218 191 A C 2.256 179.852 177.584 0.019 0.000 1.175 191 A CA 1.956 54.030 52.037 0.060 0.000 0.628 191 A CB -0.926 18.022 19.000 -0.087 0.000 0.814 191 A HN 0.527 nan 8.150 nan 0.000 0.444 192 L N -1.097 120.136 121.223 0.017 0.000 2.291 192 L HA -0.084 4.234 4.340 -0.036 0.000 0.214 192 L C 2.816 179.693 176.870 0.011 0.000 1.120 192 L CA 0.658 55.499 54.840 0.003 0.000 0.799 192 L CB -0.282 41.776 42.059 -0.003 0.000 0.925 192 L HN 0.440 nan 8.230 nan 0.000 0.446 193 A N -1.255 121.580 122.820 0.026 0.000 2.067 193 A HA -0.035 4.263 4.320 -0.036 0.000 0.217 193 A C 1.236 178.839 177.584 0.030 0.000 1.156 193 A CA 0.089 52.140 52.037 0.024 0.000 0.683 193 A CB -0.547 18.469 19.000 0.027 0.000 0.808 193 A HN 0.406 nan 8.150 nan 0.000 0.455 194 C N 0.540 119.865 119.300 0.042 0.000 2.595 194 C HA 0.183 4.622 4.460 -0.036 0.000 0.384 194 C C 1.453 176.465 174.990 0.037 0.000 1.289 194 C CA -0.467 58.582 59.018 0.050 0.000 2.372 194 C CB 0.269 28.051 27.740 0.069 0.000 2.593 194 C HN 0.600 nan 8.230 nan 0.000 0.639 195 D N 0.542 120.970 120.400 0.046 0.000 2.123 195 D HA 0.049 4.667 4.640 -0.036 0.000 0.200 195 D C 0.310 176.635 176.300 0.042 0.000 0.976 195 D CA 1.541 55.563 54.000 0.036 0.000 0.831 195 D CB 0.176 40.999 40.800 0.038 0.000 0.974 195 D HN 0.501 nan 8.370 nan 0.000 0.469 196 I N 0.139 120.752 120.570 0.071 0.000 2.608 196 I HA 0.330 4.478 4.170 -0.036 0.000 0.295 196 I C -0.213 175.934 176.117 0.050 0.000 1.049 196 I CA -0.738 60.605 61.300 0.071 0.000 1.063 196 I CB 2.467 40.556 38.000 0.148 0.000 1.248 196 I HN -0.410 nan 8.210 nan 0.000 0.424 197 R N 4.015 124.523 120.500 0.013 0.000 2.494 197 R HA 0.776 5.094 4.340 -0.036 0.000 0.305 197 R C -1.432 174.867 176.300 -0.002 0.000 0.959 197 R CA -0.757 55.330 56.100 -0.020 0.000 0.864 197 R CB 2.591 32.852 30.300 -0.065 0.000 1.159 197 R HN 0.306 nan 8.270 nan 0.000 0.446 198 V N 1.866 121.780 119.914 0.001 0.000 2.656 198 V HA 0.831 4.929 4.120 -0.036 0.000 0.307 198 V C -0.799 175.281 176.094 -0.024 0.000 1.051 198 V CA -0.592 61.731 62.300 0.038 0.000 0.893 198 V CB 1.887 33.751 31.823 0.070 0.000 0.999 198 V HN 0.939 nan 8.190 nan 0.000 0.426 199 A N 3.460 126.271 122.820 -0.014 0.000 2.520 199 A HA 0.916 5.214 4.320 -0.036 0.000 0.298 199 A C -0.229 177.349 177.584 -0.010 0.000 1.051 199 A CA -0.156 51.858 52.037 -0.039 0.000 0.690 199 A CB 1.568 20.520 19.000 -0.079 0.000 1.281 199 A HN 1.525 nan 8.150 nan 0.000 0.402 200 A N 1.080 123.898 122.820 -0.004 0.000 2.483 200 A HA 0.453 4.751 4.320 -0.036 0.000 0.238 200 A C 1.552 179.136 177.584 0.000 0.000 1.070 200 A CA 0.469 52.511 52.037 0.007 0.000 0.770 200 A CB -0.145 18.865 19.000 0.016 0.000 1.008 200 A HN 2.110 nan 8.150 nan 0.000 0.497 201 S N 0.964 116.667 115.700 0.004 0.000 2.419 201 S HA -0.166 4.283 4.470 -0.036 0.000 0.235 201 S C 1.458 176.058 174.600 0.001 0.000 1.019 201 S CA 1.501 59.702 58.200 0.002 0.000 0.982 201 S CB -0.599 62.603 63.200 0.004 0.000 0.789 201 S HN 1.533 nan 8.310 nan 0.000 0.490 202 S N 0.966 116.669 115.700 0.004 0.000 2.634 202 S HA 0.654 5.102 4.470 -0.036 0.000 0.221 202 S C 0.541 175.145 174.600 0.007 0.000 0.952 202 S CA -0.230 57.974 58.200 0.006 0.000 0.930 202 S CB -0.320 62.885 63.200 0.009 0.000 0.780 202 S HN 0.733 nan 8.310 nan 0.000 0.498 203 A N 2.007 124.828 122.820 0.001 0.000 2.371 203 A HA 0.566 4.865 4.320 -0.036 0.000 0.257 203 A C 0.224 177.806 177.584 -0.002 0.000 1.089 203 A CA -0.347 51.690 52.037 0.000 0.000 0.794 203 A CB 0.393 19.382 19.000 -0.018 0.000 1.029 203 A HN 0.277 nan 8.150 nan 0.000 0.488 204 K N 1.785 122.189 120.400 0.006 0.000 2.244 204 K HA 0.620 4.918 4.320 -0.036 0.000 0.260 204 K C -0.552 176.051 176.600 0.006 0.000 0.951 204 K CA -0.064 56.227 56.287 0.007 0.000 0.826 204 K CB 1.556 34.066 32.500 0.016 0.000 1.108 204 K HN 0.911 nan 8.250 nan 0.000 0.433 205 M N -0.801 118.797 119.600 -0.003 0.000 2.465 205 M HA 0.769 5.228 4.480 -0.036 0.000 0.284 205 M C -0.551 175.748 176.300 -0.002 0.000 1.212 205 M CA -0.764 54.533 55.300 -0.004 0.000 0.910 205 M CB 2.540 35.119 32.600 -0.035 0.000 1.725 205 M HN 0.577 nan 8.290 nan 0.000 0.477 206 G N 1.595 110.399 108.800 0.006 0.000 2.320 206 G HA2 0.519 4.457 3.960 -0.036 0.000 0.296 206 G HA3 0.519 4.457 3.960 -0.036 0.000 0.296 206 G C -2.519 172.389 174.900 0.014 0.000 1.306 206 G CA -1.094 44.009 45.100 0.005 0.000 0.836 206 G HN 0.811 nan 8.290 nan 0.000 0.517 207 L N 1.260 122.490 121.223 0.012 0.000 2.372 207 L HA 0.453 4.772 4.340 -0.036 0.000 0.273 207 L C 0.877 177.762 176.870 0.025 0.000 0.989 207 L CA -0.957 53.894 54.840 0.018 0.000 0.841 207 L CB 1.938 44.002 42.059 0.008 0.000 1.225 207 L HN 0.661 nan 8.230 nan 0.000 0.414 208 V N -1.418 118.515 119.914 0.031 0.000 3.214 208 V HA 0.206 4.304 4.120 -0.036 0.000 0.330 208 V C 1.297 177.415 176.094 0.040 0.000 1.403 208 V CA -0.006 62.315 62.300 0.036 0.000 1.143 208 V CB 0.238 32.081 31.823 0.033 0.000 1.098 208 V HN 0.668 nan 8.190 nan 0.000 0.463 209 E N 2.404 122.629 120.200 0.041 0.000 2.147 209 E HA -0.202 4.126 4.350 -0.036 0.000 0.199 209 E C 2.334 178.962 176.600 0.047 0.000 1.005 209 E CA 2.441 58.867 56.400 0.043 0.000 0.810 209 E CB -0.668 29.057 29.700 0.043 0.000 0.736 209 E HN 0.918 nan 8.360 nan 0.000 0.460 210 T N -1.450 113.139 114.554 0.058 0.000 2.962 210 T HA -0.090 4.238 4.350 -0.036 0.000 0.270 210 T C 1.640 176.367 174.700 0.046 0.000 1.088 210 T CA 0.924 63.061 62.100 0.062 0.000 1.127 210 T CB -0.057 68.868 68.868 0.094 0.000 0.883 210 T HN 0.026 nan 8.240 nan 0.000 0.493 211 K N 0.327 120.753 120.400 0.042 0.000 2.439 211 K HA 0.243 4.541 4.320 -0.036 0.000 0.197 211 K C 1.320 177.937 176.600 0.028 0.000 1.041 211 K CA 0.502 56.809 56.287 0.033 0.000 0.970 211 K CB -0.067 32.452 32.500 0.032 0.000 0.773 211 K HN 0.400 nan 8.250 nan 0.000 0.479 212 L N -0.381 120.861 121.223 0.031 0.000 2.857 212 L HA 0.250 4.568 4.340 -0.036 0.000 0.249 212 L C 0.287 177.173 176.870 0.027 0.000 1.172 212 L CA -0.134 54.722 54.840 0.028 0.000 0.980 212 L CB 0.562 42.640 42.059 0.031 0.000 1.299 212 L HN 0.062 nan 8.230 nan 0.000 0.535 213 A N 0.755 123.592 122.820 0.028 0.000 2.905 213 A HA -0.218 4.081 4.320 -0.036 0.000 0.260 213 A C 0.367 177.969 177.584 0.030 0.000 1.398 213 A CA 1.469 53.522 52.037 0.025 0.000 0.840 213 A CB -2.463 16.548 19.000 0.019 0.000 1.059 213 A HN 0.545 nan 8.150 nan 0.000 0.647 214 I N -3.391 117.201 120.570 0.036 0.000 3.516 214 I HA 0.947 5.095 4.170 -0.036 0.000 0.302 214 I C 0.166 176.310 176.117 0.045 0.000 1.143 214 I CA -1.311 60.012 61.300 0.039 0.000 1.003 214 I CB 1.789 39.812 38.000 0.040 0.000 1.347 214 I HN 0.534 nan 8.210 nan 0.000 0.486 215 I N -2.392 118.204 120.570 0.044 0.000 3.108 215 I HA 0.725 4.873 4.170 -0.036 0.000 0.312 215 I C -2.831 173.308 176.117 0.036 0.000 1.095 215 I CA -2.580 58.748 61.300 0.046 0.000 1.000 215 I CB 1.743 39.772 38.000 0.048 0.000 1.229 215 I HN 0.241 nan 8.210 nan 0.000 0.454 216 P HA 0.184 nan 4.420 nan 0.000 0.265 216 P C 0.235 177.545 177.300 0.017 0.000 1.193 216 P CA 0.118 63.231 63.100 0.022 0.000 0.765 216 P CB 0.721 32.428 31.700 0.012 0.000 0.823 217 G N 1.742 110.551 108.800 0.015 0.000 3.839 217 G HA2 0.280 4.218 3.960 -0.036 0.000 0.286 217 G HA3 0.280 4.218 3.960 -0.036 0.000 0.286 217 G C 0.845 175.739 174.900 -0.010 0.000 1.005 217 G CA -0.029 45.074 45.100 0.006 0.000 0.824 217 G HN 0.621 nan 8.290 nan 0.000 0.489 218 G N -0.701 108.095 108.800 -0.007 0.000 3.453 218 G HA2 0.438 4.377 3.960 -0.036 0.000 0.263 218 G HA3 0.438 4.377 3.960 -0.036 0.000 0.263 218 G C 1.037 175.930 174.900 -0.011 0.000 1.060 218 G CA 0.223 45.314 45.100 -0.016 0.000 0.793 218 G HN 1.236 nan 8.290 nan 0.000 0.532 219 G N -0.808 107.987 108.800 -0.008 0.000 2.255 219 G HA2 -0.134 3.805 3.960 -0.036 0.000 0.196 219 G HA3 -0.134 3.805 3.960 -0.036 0.000 0.196 219 G C 1.447 176.343 174.900 -0.008 0.000 0.998 219 G CA 0.548 45.643 45.100 -0.008 0.000 0.656 219 G HN 0.955 nan 8.290 nan 0.000 0.490 220 G N 1.017 109.814 108.800 -0.005 0.000 2.547 220 G HA2 -0.165 3.773 3.960 -0.036 0.000 0.221 220 G HA3 -0.165 3.773 3.960 -0.036 0.000 0.221 220 G C 1.972 176.860 174.900 -0.019 0.000 1.140 220 G CA 2.863 47.957 45.100 -0.010 0.000 0.760 220 G HN 1.617 nan 8.290 nan 0.000 0.583 221 T N -2.662 111.883 114.554 -0.015 0.000 3.051 221 T HA 0.050 4.379 4.350 -0.036 0.000 0.269 221 T C 2.130 176.816 174.700 -0.023 0.000 1.127 221 T CA 1.663 63.750 62.100 -0.021 0.000 1.107 221 T CB 0.077 68.941 68.868 -0.007 0.000 0.898 221 T HN 0.279 nan 8.240 nan 0.000 0.517 222 Q N 0.539 120.327 119.800 -0.019 0.000 2.499 222 Q HA 0.376 4.694 4.340 -0.036 0.000 0.213 222 Q C 2.507 178.495 176.000 -0.020 0.000 0.929 222 Q CA 0.649 56.442 55.803 -0.018 0.000 0.904 222 Q CB 0.128 28.859 28.738 -0.012 0.000 1.052 222 Q HN 0.442 nan 8.270 nan 0.000 0.589 223 R N -0.234 120.255 120.500 -0.019 0.000 2.153 223 R HA 0.023 4.341 4.340 -0.036 0.000 0.218 223 R C 1.880 178.164 176.300 -0.026 0.000 1.072 223 R CA 0.501 56.590 56.100 -0.019 0.000 0.990 223 R CB -0.148 30.144 30.300 -0.013 0.000 0.889 223 R HN 0.134 nan 8.270 nan 0.000 0.452 224 L N 1.709 122.913 121.223 -0.031 0.000 2.027 224 L HA -0.024 4.294 4.340 -0.036 0.000 0.206 224 L C -1.011 175.831 176.870 -0.048 0.000 1.074 224 L CA 1.821 56.637 54.840 -0.041 0.000 0.745 224 L CB -0.817 41.213 42.059 -0.048 0.000 0.898 224 L HN -0.021 nan 8.230 nan 0.000 0.433 225 P HA -0.117 nan 4.420 nan 0.000 0.218 225 P C 1.463 178.739 177.300 -0.040 0.000 1.149 225 P CA 1.438 64.506 63.100 -0.053 0.000 0.817 225 P CB -0.008 31.660 31.700 -0.054 0.000 0.785 226 R N -0.440 120.040 120.500 -0.033 0.000 2.066 226 R HA -0.018 4.300 4.340 -0.036 0.000 0.232 226 R C 2.310 178.593 176.300 -0.029 0.000 1.131 226 R CA 1.571 57.655 56.100 -0.028 0.000 0.955 226 R CB -1.040 29.247 30.300 -0.023 0.000 0.851 226 R HN 0.125 nan 8.270 nan 0.000 0.432 227 A N 1.340 124.141 122.820 -0.031 0.000 1.873 227 A HA -0.108 4.190 4.320 -0.036 0.000 0.215 227 A C 1.984 179.547 177.584 -0.036 0.000 1.186 227 A CA 1.567 53.585 52.037 -0.032 0.000 0.616 227 A CB -0.368 18.612 19.000 -0.033 0.000 0.823 227 A HN 0.505 nan 8.150 nan 0.000 0.442 228 I N -5.261 115.286 120.570 -0.039 0.000 4.081 228 I HA 0.561 4.710 4.170 -0.036 0.000 0.333 228 I C 0.613 176.706 176.117 -0.040 0.000 1.413 228 I CA 0.135 61.411 61.300 -0.040 0.000 1.110 228 I CB 0.121 38.095 38.000 -0.043 0.000 1.082 228 I HN 0.491 nan 8.210 nan 0.000 0.402 229 G N 1.923 110.699 108.800 -0.040 0.000 2.692 229 G HA2 -0.245 3.693 3.960 -0.036 0.000 0.686 229 G HA3 -0.245 3.693 3.960 -0.036 0.000 0.686 229 G C -0.116 174.753 174.900 -0.051 0.000 1.243 229 G CA 0.031 45.108 45.100 -0.039 0.000 0.782 229 G HN 0.298 nan 8.290 nan 0.000 0.625 230 M N 0.934 120.504 119.600 -0.048 0.000 2.086 230 M HA -0.035 4.424 4.480 -0.036 0.000 0.261 230 M C 2.740 178.991 176.300 -0.083 0.000 1.067 230 M CA 2.911 58.173 55.300 -0.063 0.000 1.116 230 M CB -0.368 32.207 32.600 -0.043 0.000 1.348 230 M HN 0.841 nan 8.290 nan 0.000 0.407 231 S N 0.497 116.163 115.700 -0.057 0.000 2.353 231 S HA -0.140 4.308 4.470 -0.036 0.000 0.222 231 S C 1.751 176.305 174.600 -0.075 0.000 1.035 231 S CA 1.530 59.698 58.200 -0.053 0.000 1.025 231 S CB -0.472 62.713 63.200 -0.025 0.000 0.902 231 S HN 0.548 nan 8.310 nan 0.000 0.440 232 L N 0.833 122.018 121.223 -0.064 0.000 2.141 232 L HA -0.049 4.269 4.340 -0.036 0.000 0.209 232 L C 2.795 179.606 176.870 -0.098 0.000 1.094 232 L CA 1.082 55.883 54.840 -0.065 0.000 0.763 232 L CB -0.598 41.432 42.059 -0.048 0.000 0.908 232 L HN 0.374 nan 8.230 nan 0.000 0.437 233 A N 0.214 122.964 122.820 -0.115 0.000 1.898 233 A HA -0.184 4.114 4.320 -0.036 0.000 0.216 233 A C 2.330 179.763 177.584 -0.252 0.000 1.181 233 A CA 1.424 53.376 52.037 -0.143 0.000 0.620 233 A CB -0.255 18.673 19.000 -0.120 0.000 0.819 233 A HN 0.289 nan 8.150 nan 0.000 0.442 234 K N -0.488 119.702 120.400 -0.350 0.000 2.026 234 K HA -0.192 4.106 4.320 -0.036 0.000 0.208 234 K C 2.126 178.271 176.600 -0.758 0.000 1.048 234 K CA 1.607 57.431 56.287 -0.772 0.000 0.929 234 K CB -0.181 31.903 32.500 -0.693 0.000 0.713 234 K HN 0.675 nan 8.250 nan 0.000 0.439 235 E N 1.067 121.088 120.200 -0.299 0.000 2.153 235 E HA -0.182 4.147 4.350 -0.036 0.000 0.194 235 E C 1.932 178.505 176.600 -0.045 0.000 0.988 235 E CA 0.808 57.163 56.400 -0.074 0.000 0.811 235 E CB 0.058 29.752 29.700 -0.010 0.000 0.746 235 E HN 0.232 nan 8.360 nan 0.000 0.466 236 L N 0.479 121.647 121.223 -0.091 0.000 2.072 236 L HA -0.150 4.169 4.340 -0.036 0.000 0.205 236 L C 2.426 179.277 176.870 -0.032 0.000 1.079 236 L CA 0.365 55.178 54.840 -0.046 0.000 0.752 236 L CB -0.301 41.726 42.059 -0.053 0.000 0.906 236 L HN 0.252 nan 8.230 nan 0.000 0.436 237 I N -0.331 120.180 120.570 -0.097 0.000 2.163 237 I HA -0.271 3.878 4.170 -0.036 0.000 0.240 237 I C 2.570 178.754 176.117 0.112 0.000 1.081 237 I CA 1.768 63.042 61.300 -0.043 0.000 1.353 237 I CB -1.125 36.794 38.000 -0.135 0.000 1.054 237 I HN 0.175 nan 8.210 nan 0.000 0.407 238 F N 1.630 121.583 119.950 0.004 0.000 2.095 238 F HA -0.272 4.234 4.527 -0.035 0.000 0.298 238 F C 2.790 178.593 175.800 0.005 0.000 1.104 238 F CA 1.427 59.429 58.000 0.004 0.000 1.232 238 F CB -0.374 38.628 39.000 0.003 0.000 0.987 238 F HN 0.185 nan 8.300 nan 0.000 0.475 239 S N 0.009 115.833 115.700 0.206 0.000 2.558 239 S HA 0.328 4.776 4.470 -0.036 0.000 0.217 239 S C 1.291 175.937 174.600 0.077 0.000 0.975 239 S CA 0.224 58.491 58.200 0.112 0.000 0.912 239 S CB 0.223 63.474 63.200 0.085 0.000 0.776 239 S HN 0.476 nan 8.310 nan 0.000 0.526 240 A N 0.863 123.730 122.820 0.078 0.000 2.826 240 A HA -0.264 4.035 4.320 -0.036 0.000 0.274 240 A C 0.612 178.218 177.584 0.036 0.000 1.443 240 A CA 1.113 53.181 52.037 0.053 0.000 0.833 240 A CB -2.534 16.498 19.000 0.053 0.000 1.023 240 A HN 0.758 nan 8.150 nan 0.000 0.600 241 R N -0.539 119.981 120.500 0.032 0.000 2.734 241 R HA 0.369 4.687 4.340 -0.036 0.000 0.266 241 R C -0.261 176.048 176.300 0.015 0.000 1.044 241 R CA 0.610 56.723 56.100 0.022 0.000 1.128 241 R CB 0.384 30.696 30.300 0.019 0.000 1.010 241 R HN 0.375 nan 8.270 nan 0.000 0.461 242 V N 6.110 126.032 119.914 0.013 0.000 2.448 242 V HA 0.335 4.434 4.120 -0.036 0.000 0.295 242 V C 0.031 176.128 176.094 0.005 0.000 1.025 242 V CA -0.648 61.658 62.300 0.010 0.000 0.859 242 V CB 1.529 33.360 31.823 0.014 0.000 0.988 242 V HN 0.639 nan 8.190 nan 0.000 0.431 243 L N 3.735 124.957 121.223 -0.001 0.000 2.365 243 L HA 0.685 5.004 4.340 -0.036 0.000 0.267 243 L C -0.223 176.643 176.870 -0.006 0.000 1.033 243 L CA -0.754 54.083 54.840 -0.005 0.000 0.802 243 L CB 1.663 43.714 42.059 -0.012 0.000 1.267 243 L HN 0.787 nan 8.230 nan 0.000 0.457 244 D N -0.833 119.563 120.400 -0.007 0.000 2.392 244 D HA 0.307 4.925 4.640 -0.036 0.000 0.246 244 D C 0.991 177.283 176.300 -0.013 0.000 1.013 244 D CA -0.381 53.615 54.000 -0.007 0.000 0.993 244 D CB 1.222 42.021 40.800 -0.002 0.000 1.219 244 D HN 0.511 nan 8.370 nan 0.000 0.538 245 G N -0.043 108.749 108.800 -0.014 0.000 2.556 245 G HA2 -0.409 3.529 3.960 -0.036 0.000 0.220 245 G HA3 -0.409 3.529 3.960 -0.036 0.000 0.220 245 G C 1.264 176.155 174.900 -0.014 0.000 1.156 245 G CA 1.306 46.395 45.100 -0.018 0.000 0.766 245 G HN 0.588 nan 8.290 nan 0.000 0.583 246 K N 0.448 120.843 120.400 -0.008 0.000 2.009 246 K HA -0.128 4.170 4.320 -0.036 0.000 0.210 246 K C 2.512 179.106 176.600 -0.010 0.000 1.049 246 K CA 1.672 57.955 56.287 -0.007 0.000 0.929 246 K CB -0.230 32.268 32.500 -0.003 0.000 0.714 246 K HN 0.451 nan 8.250 nan 0.000 0.440 247 E N -0.153 120.041 120.200 -0.010 0.000 2.204 247 E HA -0.180 4.149 4.350 -0.036 0.000 0.195 247 E C 1.858 178.448 176.600 -0.018 0.000 0.990 247 E CA 0.885 57.277 56.400 -0.012 0.000 0.821 247 E CB -0.065 29.629 29.700 -0.009 0.000 0.750 247 E HN 0.409 nan 8.360 nan 0.000 0.477 248 A N 1.674 124.480 122.820 -0.022 0.000 1.897 248 A HA -0.183 4.116 4.320 -0.036 0.000 0.215 248 A C 2.099 179.663 177.584 -0.034 0.000 1.181 248 A CA 1.562 53.580 52.037 -0.031 0.000 0.620 248 A CB -0.229 18.748 19.000 -0.038 0.000 0.821 248 A HN 0.019 nan 8.150 nan 0.000 0.443 249 K N 0.425 120.807 120.400 -0.030 0.000 2.097 249 K HA 0.061 4.359 4.320 -0.036 0.000 0.205 249 K C 1.900 178.482 176.600 -0.030 0.000 1.050 249 K CA 1.607 57.875 56.287 -0.033 0.000 0.938 249 K CB -0.531 31.956 32.500 -0.022 0.000 0.718 249 K HN 0.286 nan 8.250 nan 0.000 0.442 250 A N 0.349 123.155 122.820 -0.023 0.000 1.933 250 A HA -0.083 4.215 4.320 -0.036 0.000 0.218 250 A C 2.102 179.672 177.584 -0.023 0.000 1.175 250 A CA 1.795 53.820 52.037 -0.020 0.000 0.628 250 A CB -0.754 18.238 19.000 -0.014 0.000 0.814 250 A HN 0.300 nan 8.150 nan 0.000 0.444 251 V N -3.968 115.930 119.914 -0.026 0.000 3.541 251 V HA 0.499 4.597 4.120 -0.036 0.000 0.267 251 V C 1.401 177.474 176.094 -0.034 0.000 1.213 251 V CA 0.896 63.179 62.300 -0.028 0.000 1.149 251 V CB -0.703 31.102 31.823 -0.029 0.000 0.822 251 V HN 1.503 nan 8.190 nan 0.000 0.462 252 G N 0.592 109.368 108.800 -0.039 0.000 2.157 252 G HA2 -0.264 3.674 3.960 -0.036 0.000 0.239 252 G HA3 -0.264 3.674 3.960 -0.036 0.000 0.239 252 G C 0.414 175.284 174.900 -0.050 0.000 0.982 252 G CA 0.403 45.475 45.100 -0.046 0.000 0.650 252 G HN 0.671 nan 8.290 nan 0.000 0.527 253 L N 0.976 122.170 121.223 -0.048 0.000 2.217 253 L HA 0.460 4.779 4.340 -0.036 0.000 0.211 253 L C 1.356 178.191 176.870 -0.059 0.000 1.107 253 L CA 1.813 56.623 54.840 -0.050 0.000 0.783 253 L CB -0.100 41.930 42.059 -0.047 0.000 0.919 253 L HN 0.641 nan 8.230 nan 0.000 0.442 254 I N -6.283 114.249 120.570 -0.064 0.000 3.042 254 I HA 0.427 4.575 4.170 -0.036 0.000 0.310 254 I C 0.469 176.523 176.117 -0.105 0.000 1.117 254 I CA -0.602 60.654 61.300 -0.075 0.000 1.003 254 I CB 1.733 39.694 38.000 -0.064 0.000 1.228 254 I HN -0.326 nan 8.210 nan 0.000 0.443 255 S N -0.530 115.075 115.700 -0.158 0.000 2.499 255 S HA 0.244 4.692 4.470 -0.036 0.000 0.225 255 S C 0.128 174.441 174.600 -0.479 0.000 1.050 255 S CA 0.310 58.312 58.200 -0.331 0.000 0.928 255 S CB -0.056 62.884 63.200 -0.433 0.000 0.803 255 S HN 0.586 nan 8.310 nan 0.000 0.506 256 H N 0.036 119.097 119.070 -0.015 0.000 2.589 256 H HA 0.647 5.181 4.556 -0.037 0.000 0.351 256 H C -1.215 174.099 175.328 -0.023 0.000 1.074 256 H CA -0.439 55.599 56.048 -0.017 0.000 1.203 256 H CB 1.677 31.428 29.762 -0.019 0.000 1.558 256 H HN 0.038 nan 8.280 nan 0.000 0.522 257 V N 5.703 125.675 119.914 0.098 0.000 2.709 257 V HA 0.640 4.738 4.120 -0.036 0.000 0.308 257 V C -1.183 174.933 176.094 0.037 0.000 1.062 257 V CA -0.677 61.650 62.300 0.044 0.000 0.901 257 V CB 1.893 33.726 31.823 0.016 0.000 1.003 257 V HN 0.671 nan 8.190 nan 0.000 0.425 258 L N 2.437 123.673 121.223 0.022 0.000 2.465 258 L HA 0.812 5.131 4.340 -0.036 0.000 0.257 258 L C -0.678 176.197 176.870 0.009 0.000 0.988 258 L CA -0.953 53.895 54.840 0.012 0.000 0.827 258 L CB 2.041 44.102 42.059 0.004 0.000 1.397 258 L HN 0.456 nan 8.230 nan 0.000 0.410 259 E N 1.688 121.892 120.200 0.007 0.000 2.442 259 E HA 0.092 4.420 4.350 -0.036 0.000 0.262 259 E C -0.317 176.289 176.600 0.009 0.000 1.004 259 E CA 0.277 56.681 56.400 0.007 0.000 0.928 259 E CB 0.529 30.232 29.700 0.005 0.000 0.937 259 E HN 0.548 nan 8.360 nan 0.000 0.446 260 Q N 2.100 121.907 119.800 0.012 0.000 2.492 260 Q HA 0.106 4.424 4.340 -0.036 0.000 0.238 260 Q C -0.570 175.439 176.000 0.015 0.000 1.045 260 Q CA -0.093 55.720 55.803 0.017 0.000 0.934 260 Q CB 0.500 29.249 28.738 0.018 0.000 1.276 260 Q HN 0.588 nan 8.270 nan 0.000 0.521 261 N N 0.081 118.793 118.700 0.020 0.000 2.741 261 N HA 0.111 4.829 4.740 -0.036 0.000 0.310 261 N C 0.056 175.577 175.510 0.018 0.000 1.295 261 N CA -0.543 52.517 53.050 0.017 0.000 0.893 261 N CB 0.166 38.664 38.487 0.019 0.000 1.247 261 N HN 0.600 nan 8.380 nan 0.000 0.596 262 Q N -0.845 118.964 119.800 0.015 0.000 2.436 262 Q HA -0.066 4.252 4.340 -0.036 0.000 0.209 262 Q C -0.141 175.869 176.000 0.016 0.000 0.965 262 Q CA 1.403 57.214 55.803 0.014 0.000 0.910 262 Q CB 0.007 28.752 28.738 0.011 0.000 0.980 262 Q HN 0.668 nan 8.270 nan 0.000 0.491 263 E N -0.290 119.923 120.200 0.022 0.000 2.307 263 E HA 0.098 4.427 4.350 -0.036 0.000 0.195 263 E C 1.022 177.638 176.600 0.027 0.000 0.975 263 E CA 0.898 57.313 56.400 0.025 0.000 0.878 263 E CB 0.418 30.140 29.700 0.036 0.000 0.845 263 E HN 0.540 nan 8.360 nan 0.000 0.488 264 G N 2.983 111.802 108.800 0.031 0.000 2.157 264 G HA2 -0.238 3.700 3.960 -0.036 0.000 0.248 264 G HA3 -0.238 3.700 3.960 -0.036 0.000 0.248 264 G C 0.026 174.956 174.900 0.051 0.000 0.979 264 G CA 0.564 45.684 45.100 0.034 0.000 0.650 264 G HN 0.347 nan 8.290 nan 0.000 0.529 265 D N -0.671 119.772 120.400 0.071 0.000 2.891 265 D HA 0.651 5.269 4.640 -0.036 0.000 0.312 265 D C 1.446 177.829 176.300 0.139 0.000 1.354 265 D CA 0.715 54.792 54.000 0.129 0.000 0.838 265 D CB 0.140 41.042 40.800 0.171 0.000 1.117 265 D HN 0.512 nan 8.370 nan 0.000 0.473 266 A N 0.657 123.527 122.820 0.083 0.000 1.898 266 A HA 0.146 4.444 4.320 -0.036 0.000 0.216 266 A C 2.298 179.910 177.584 0.046 0.000 1.181 266 A CA 1.604 53.671 52.037 0.050 0.000 0.620 266 A CB -0.642 18.376 19.000 0.030 0.000 0.819 266 A HN 0.429 nan 8.150 nan 0.000 0.442 267 A N -1.470 121.392 122.820 0.069 0.000 1.898 267 A HA -0.083 4.215 4.320 -0.036 0.000 0.216 267 A C 2.142 179.779 177.584 0.087 0.000 1.181 267 A CA 1.662 53.735 52.037 0.060 0.000 0.620 267 A CB -0.803 18.230 19.000 0.056 0.000 0.819 267 A HN 0.734 nan 8.150 nan 0.000 0.442 268 Y N 0.713 121.020 120.300 0.012 0.000 2.145 268 Y HA -0.194 4.334 4.550 -0.036 0.000 0.286 268 Y C 2.413 178.306 175.900 -0.012 0.000 1.145 268 Y CA 1.928 60.036 58.100 0.012 0.000 1.148 268 Y CB -0.204 38.270 38.460 0.023 0.000 0.981 268 Y HN 0.167 nan 8.280 nan 0.000 0.507 269 R N 0.590 120.999 120.500 -0.152 0.000 2.081 269 R HA -0.150 4.168 4.340 -0.036 0.000 0.235 269 R C 2.164 178.331 176.300 -0.222 0.000 1.131 269 R CA 1.643 57.598 56.100 -0.242 0.000 0.960 269 R CB -0.713 29.538 30.300 -0.083 0.000 0.856 269 R HN 0.264 nan 8.270 nan 0.000 0.436 270 K N 1.120 121.433 120.400 -0.145 0.000 2.057 270 K HA 0.022 4.320 4.320 -0.036 0.000 0.206 270 K C 1.832 178.318 176.600 -0.190 0.000 1.050 270 K CA 1.630 57.824 56.287 -0.154 0.000 0.935 270 K CB -0.432 32.001 32.500 -0.111 0.000 0.715 270 K HN 0.086 nan 8.250 nan 0.000 0.439 271 A N 0.667 123.391 122.820 -0.160 0.000 1.972 271 A HA -0.063 4.235 4.320 -0.036 0.000 0.219 271 A C 2.210 179.658 177.584 -0.228 0.000 1.169 271 A CA 1.452 53.402 52.037 -0.145 0.000 0.635 271 A CB -0.605 18.369 19.000 -0.043 0.000 0.810 271 A HN 0.332 nan 8.150 nan 0.000 0.446 272 L N -0.791 120.239 121.223 -0.321 0.000 2.056 272 L HA -0.173 4.145 4.340 -0.036 0.000 0.207 272 L C 2.406 179.123 176.870 -0.255 0.000 1.078 272 L CA 1.731 56.378 54.840 -0.322 0.000 0.749 272 L CB -0.472 41.328 42.059 -0.432 0.000 0.901 272 L HN 0.456 nan 8.230 nan 0.000 0.433 273 D N -0.011 120.244 120.400 -0.241 0.000 2.144 273 D HA -0.215 4.403 4.640 -0.036 0.000 0.199 273 D C 2.039 178.183 176.300 -0.260 0.000 0.984 273 D CA 0.931 54.804 54.000 -0.211 0.000 0.834 273 D CB 0.130 40.820 40.800 -0.183 0.000 0.955 273 D HN 0.098 nan 8.370 nan 0.000 0.465 274 L N 0.317 121.350 121.223 -0.318 0.000 2.072 274 L HA 0.168 4.486 4.340 -0.036 0.000 0.205 274 L C 2.199 178.614 176.870 -0.758 0.000 1.079 274 L CA 1.890 56.463 54.840 -0.446 0.000 0.752 274 L CB -1.061 40.781 42.059 -0.362 0.000 0.906 274 L HN 0.065 nan 8.230 nan 0.000 0.436 275 A N -0.334 122.148 122.820 -0.564 0.000 1.940 275 A HA -0.248 4.051 4.320 -0.036 0.000 0.219 275 A C 2.425 179.778 177.584 -0.385 0.000 1.176 275 A CA 1.860 53.586 52.037 -0.519 0.000 0.631 275 A CB -0.609 18.263 19.000 -0.213 0.000 0.814 275 A HN 0.502 nan 8.150 nan 0.000 0.446 276 R N -0.486 119.850 120.500 -0.273 0.000 2.127 276 R HA -0.143 4.175 4.340 -0.036 0.000 0.238 276 R C 1.963 178.196 176.300 -0.112 0.000 1.134 276 R CA 1.496 57.508 56.100 -0.147 0.000 0.975 276 R CB -0.296 29.930 30.300 -0.122 0.000 0.865 276 R HN 0.689 nan 8.270 nan 0.000 0.447 277 E N -0.320 119.757 120.200 -0.204 0.000 2.265 277 E HA -0.156 4.172 4.350 -0.036 0.000 0.196 277 E C 1.501 178.223 176.600 0.203 0.000 0.996 277 E CA 0.931 57.303 56.400 -0.046 0.000 0.832 277 E CB -0.009 29.647 29.700 -0.074 0.000 0.756 277 E HN 0.452 nan 8.360 nan 0.000 0.491 278 F N -0.285 119.675 119.950 0.016 0.000 2.512 278 F HA -0.070 4.437 4.527 -0.033 0.000 0.296 278 F C 1.885 177.705 175.800 0.034 0.000 1.110 278 F CA -0.639 57.376 58.000 0.025 0.000 1.446 278 F CB 0.136 39.148 39.000 0.021 0.000 1.092 278 F HN 0.026 nan 8.300 nan 0.000 0.554 279 L N 1.177 122.520 121.223 0.201 0.000 2.013 279 L HA -0.164 4.154 4.340 -0.036 0.000 0.212 279 L C -0.512 176.438 176.870 0.132 0.000 1.073 279 L CA 2.122 57.043 54.840 0.134 0.000 0.753 279 L CB -2.358 39.747 42.059 0.076 0.000 0.890 279 L HN -0.043 nan 8.230 nan 0.000 0.432 280 P HA -0.101 nan 4.420 nan 0.000 0.231 280 P C 0.230 177.663 177.300 0.222 0.000 1.158 280 P CA 0.600 63.778 63.100 0.130 0.000 0.763 280 P CB 0.082 31.839 31.700 0.095 0.000 0.805 281 Q N -0.545 119.379 119.800 0.207 0.000 2.256 281 Q HA 0.529 4.847 4.340 -0.036 0.000 0.232 281 Q C 0.839 176.919 176.000 0.134 0.000 0.965 281 Q CA -0.290 55.630 55.803 0.195 0.000 0.908 281 Q CB -0.008 28.778 28.738 0.080 0.000 1.209 281 Q HN -0.020 nan 8.270 nan 0.000 0.489 282 G N 1.764 110.474 108.800 -0.150 0.000 2.335 282 G HA2 0.170 4.108 3.960 -0.036 0.000 0.268 282 G HA3 0.170 4.108 3.960 -0.036 0.000 0.268 282 G C -1.823 172.985 174.900 -0.153 0.000 1.228 282 G CA -0.871 44.014 45.100 -0.357 0.000 0.968 282 G HN 0.469 nan 8.290 nan 0.000 0.459 283 P HA -0.192 nan 4.420 nan 0.000 0.215 283 P C 2.149 179.410 177.300 -0.064 0.000 1.163 283 P CA 0.838 63.918 63.100 -0.034 0.000 0.894 283 P CB 0.200 31.899 31.700 -0.002 0.000 0.791 284 V N -0.006 119.854 119.914 -0.090 0.000 2.261 284 V HA -0.290 3.809 4.120 -0.036 0.000 0.246 284 V C 2.484 178.511 176.094 -0.112 0.000 1.047 284 V CA 2.369 64.613 62.300 -0.093 0.000 1.015 284 V CB -1.860 29.900 31.823 -0.106 0.000 0.642 284 V HN 0.120 nan 8.190 nan 0.000 0.446 285 A N -0.137 122.590 122.820 -0.155 0.000 1.873 285 A HA -0.273 4.026 4.320 -0.036 0.000 0.218 285 A C 2.247 179.762 177.584 -0.115 0.000 1.193 285 A CA 2.412 54.356 52.037 -0.156 0.000 0.629 285 A CB -0.589 18.292 19.000 -0.198 0.000 0.826 285 A HN 0.424 nan 8.150 nan 0.000 0.447 286 M N -0.588 118.946 119.600 -0.109 0.000 2.144 286 M HA -0.192 4.266 4.480 -0.036 0.000 0.260 286 M C 2.210 178.462 176.300 -0.081 0.000 1.067 286 M CA 1.696 56.937 55.300 -0.098 0.000 1.095 286 M CB -1.232 31.319 32.600 -0.082 0.000 1.365 286 M HN 0.452 nan 8.290 nan 0.000 0.406 287 R N -0.039 120.422 120.500 -0.065 0.000 2.055 287 R HA -0.079 4.239 4.340 -0.036 0.000 0.228 287 R C 2.249 178.521 176.300 -0.047 0.000 1.143 287 R CA 1.734 57.806 56.100 -0.048 0.000 0.945 287 R CB -0.919 29.358 30.300 -0.037 0.000 0.841 287 R HN 0.444 nan 8.270 nan 0.000 0.429 288 V N -0.961 118.921 119.914 -0.053 0.000 2.594 288 V HA -0.107 3.991 4.120 -0.036 0.000 0.253 288 V C 2.265 178.336 176.094 -0.039 0.000 1.069 288 V CA 1.730 64.004 62.300 -0.044 0.000 1.082 288 V CB -0.952 30.840 31.823 -0.052 0.000 0.680 288 V HN 0.280 nan 8.190 nan 0.000 0.469 289 A N 0.734 123.523 122.820 -0.052 0.000 1.873 289 A HA -0.187 4.111 4.320 -0.036 0.000 0.215 289 A C 2.410 179.967 177.584 -0.047 0.000 1.186 289 A CA 2.154 54.162 52.037 -0.048 0.000 0.616 289 A CB -0.610 18.349 19.000 -0.068 0.000 0.823 289 A HN 0.612 nan 8.150 nan 0.000 0.442 290 K N -0.296 120.072 120.400 -0.053 0.000 2.057 290 K HA -0.085 4.213 4.320 -0.036 0.000 0.207 290 K C 1.908 178.490 176.600 -0.031 0.000 1.049 290 K CA 1.355 57.615 56.287 -0.046 0.000 0.931 290 K CB -0.336 32.138 32.500 -0.044 0.000 0.714 290 K HN 0.461 nan 8.250 nan 0.000 0.440 291 L N 0.553 121.760 121.223 -0.026 0.000 1.989 291 L HA -0.217 4.101 4.340 -0.036 0.000 0.211 291 L C 2.670 179.530 176.870 -0.016 0.000 1.071 291 L CA 1.494 56.322 54.840 -0.019 0.000 0.749 291 L CB -0.641 41.408 42.059 -0.017 0.000 0.890 291 L HN 0.311 nan 8.230 nan 0.000 0.431 292 A N 0.092 122.903 122.820 -0.015 0.000 1.908 292 A HA -0.207 4.091 4.320 -0.036 0.000 0.218 292 A C 2.203 179.779 177.584 -0.014 0.000 1.181 292 A CA 1.827 53.858 52.037 -0.010 0.000 0.627 292 A CB -0.717 18.281 19.000 -0.003 0.000 0.818 292 A HN 0.391 nan 8.150 nan 0.000 0.445 293 I N -0.612 119.946 120.570 -0.020 0.000 2.193 293 I HA -0.212 3.936 4.170 -0.036 0.000 0.240 293 I C 2.313 178.418 176.117 -0.019 0.000 1.084 293 I CA 1.240 62.527 61.300 -0.021 0.000 1.365 293 I CB -0.499 37.483 38.000 -0.030 0.000 1.064 293 I HN 0.260 nan 8.210 nan 0.000 0.410 294 N N 0.802 119.491 118.700 -0.019 0.000 2.043 294 N HA -0.218 4.500 4.740 -0.036 0.000 0.193 294 N C 1.910 177.413 175.510 -0.013 0.000 1.037 294 N CA 1.554 54.595 53.050 -0.015 0.000 0.851 294 N CB -0.309 38.169 38.487 -0.014 0.000 1.027 294 N HN 0.357 nan 8.380 nan 0.000 0.422 295 Q N -0.673 119.120 119.800 -0.012 0.000 2.046 295 Q HA 0.057 4.375 4.340 -0.036 0.000 0.200 295 Q C 2.110 178.105 176.000 -0.010 0.000 0.975 295 Q CA 1.469 57.266 55.803 -0.010 0.000 0.836 295 Q CB -0.411 28.322 28.738 -0.008 0.000 0.896 295 Q HN 0.441 nan 8.270 nan 0.000 0.428 296 G N 0.079 108.873 108.800 -0.010 0.000 2.471 296 G HA2 -0.209 3.730 3.960 -0.036 0.000 0.219 296 G HA3 -0.209 3.730 3.960 -0.036 0.000 0.219 296 G C 1.328 176.221 174.900 -0.011 0.000 1.125 296 G CA 0.403 45.497 45.100 -0.010 0.000 0.775 296 G HN 0.153 nan 8.290 nan 0.000 0.548 297 M N 0.396 119.988 119.600 -0.012 0.000 2.229 297 M HA 0.048 4.506 4.480 -0.036 0.000 0.264 297 M C 1.548 177.841 176.300 -0.012 0.000 1.063 297 M CA 0.908 56.200 55.300 -0.013 0.000 1.114 297 M CB -0.323 32.269 32.600 -0.014 0.000 1.387 297 M HN 0.096 nan 8.290 nan 0.000 0.420 298 E N 0.890 121.084 120.200 -0.011 0.000 2.403 298 E HA 0.143 4.472 4.350 -0.036 0.000 0.188 298 E C 0.184 176.779 176.600 -0.008 0.000 1.056 298 E CA -0.002 56.392 56.400 -0.010 0.000 0.892 298 E CB -0.132 29.563 29.700 -0.009 0.000 1.049 298 E HN 0.356 nan 8.360 nan 0.000 0.465 299 V N -2.368 117.541 119.914 -0.009 0.000 3.181 299 V HA 0.367 4.465 4.120 -0.036 0.000 0.308 299 V C -0.251 175.838 176.094 -0.008 0.000 1.214 299 V CA -1.444 60.851 62.300 -0.008 0.000 1.053 299 V CB 2.048 33.867 31.823 -0.007 0.000 1.069 299 V HN 0.030 nan 8.190 nan 0.000 0.441 300 D N 1.113 121.508 120.400 -0.008 0.000 2.419 300 D HA -0.057 4.561 4.640 -0.036 0.000 0.236 300 D C 1.023 177.317 176.300 -0.009 0.000 1.165 300 D CA -0.181 53.814 54.000 -0.008 0.000 0.882 300 D CB 1.425 42.220 40.800 -0.008 0.000 1.201 300 D HN 0.616 nan 8.370 nan 0.000 0.443 301 L N 2.961 124.178 121.223 -0.010 0.000 2.042 301 L HA -0.202 4.116 4.340 -0.036 0.000 0.210 301 L C 2.265 179.127 176.870 -0.012 0.000 1.076 301 L CA 1.390 56.222 54.840 -0.012 0.000 0.749 301 L CB -0.620 41.432 42.059 -0.013 0.000 0.893 301 L HN 0.504 nan 8.230 nan 0.000 0.432 302 V N -0.820 119.087 119.914 -0.012 0.000 2.255 302 V HA -0.341 3.757 4.120 -0.036 0.000 0.247 302 V C 2.473 178.561 176.094 -0.011 0.000 1.051 302 V CA 2.361 64.654 62.300 -0.012 0.000 1.018 302 V CB -1.256 30.560 31.823 -0.011 0.000 0.641 302 V HN 0.519 nan 8.190 nan 0.000 0.445 303 T N 0.288 114.836 114.554 -0.009 0.000 2.759 303 T HA -0.127 4.201 4.350 -0.036 0.000 0.269 303 T C 1.882 176.577 174.700 -0.008 0.000 1.042 303 T CA 1.513 63.608 62.100 -0.008 0.000 1.140 303 T CB -0.666 68.198 68.868 -0.007 0.000 0.864 303 T HN 0.657 nan 8.240 nan 0.000 0.455 304 G N 1.320 110.114 108.800 -0.009 0.000 2.440 304 G HA2 -0.150 3.788 3.960 -0.036 0.000 0.218 304 G HA3 -0.150 3.788 3.960 -0.036 0.000 0.218 304 G C 1.460 176.354 174.900 -0.010 0.000 1.154 304 G CA 0.477 45.571 45.100 -0.010 0.000 0.767 304 G HN 0.457 nan 8.290 nan 0.000 0.552 305 L N 0.506 121.721 121.223 -0.013 0.000 2.141 305 L HA -0.021 4.297 4.340 -0.036 0.000 0.209 305 L C 3.324 180.185 176.870 -0.014 0.000 1.094 305 L CA 0.838 55.668 54.840 -0.017 0.000 0.763 305 L CB -0.294 41.752 42.059 -0.022 0.000 0.908 305 L HN 0.324 nan 8.230 nan 0.000 0.437 306 A N 0.136 122.949 122.820 -0.010 0.000 1.968 306 A HA -0.090 4.208 4.320 -0.036 0.000 0.217 306 A C 2.169 179.753 177.584 0.000 0.000 1.169 306 A CA 1.029 53.063 52.037 -0.006 0.000 0.638 306 A CB -0.453 18.544 19.000 -0.006 0.000 0.812 306 A HN 0.350 nan 8.150 nan 0.000 0.446 307 I N -0.582 119.988 120.570 -0.000 0.000 2.394 307 I HA -0.208 3.940 4.170 -0.036 0.000 0.251 307 I C 2.480 178.604 176.117 0.012 0.000 1.136 307 I CA 1.554 62.856 61.300 0.003 0.000 1.425 307 I CB -0.248 37.751 38.000 -0.001 0.000 1.079 307 I HN 0.537 nan 8.210 nan 0.000 0.425 308 E N 1.439 121.645 120.200 0.010 0.000 2.072 308 E HA -0.293 4.035 4.350 -0.036 0.000 0.191 308 E C 2.092 178.723 176.600 0.052 0.000 0.985 308 E CA 1.379 57.794 56.400 0.025 0.000 0.801 308 E CB 0.002 29.706 29.700 0.006 0.000 0.750 308 E HN 0.488 nan 8.360 nan 0.000 0.452 309 E N 0.238 120.454 120.200 0.027 0.000 2.049 309 E HA -0.245 4.083 4.350 -0.036 0.000 0.198 309 E C 1.902 178.547 176.600 0.074 0.000 1.007 309 E CA 1.451 57.874 56.400 0.038 0.000 0.809 309 E CB -0.271 29.433 29.700 0.005 0.000 0.749 309 E HN 0.314 nan 8.360 nan 0.000 0.450 310 A N -0.041 122.805 122.820 0.043 0.000 2.067 310 A HA -0.121 4.178 4.320 -0.036 0.000 0.219 310 A C 2.296 179.901 177.584 0.034 0.000 1.158 310 A CA 1.204 53.261 52.037 0.034 0.000 0.661 310 A CB -0.519 18.491 19.000 0.016 0.000 0.801 310 A HN 0.529 nan 8.150 nan 0.000 0.452 311 C N -2.992 116.335 119.300 0.045 0.000 2.507 311 C HA 0.090 4.528 4.460 -0.036 0.000 0.280 311 C C 2.325 177.331 174.990 0.028 0.000 1.345 311 C CA 0.662 59.694 59.018 0.024 0.000 1.736 311 C CB -1.363 26.387 27.740 0.018 0.000 2.060 311 C HN 0.744 nan 8.230 nan 0.000 0.498 312 Y N 2.445 122.725 120.300 -0.034 0.000 2.145 312 Y HA -0.109 4.434 4.550 -0.012 0.000 0.286 312 Y C 2.529 178.408 175.900 -0.034 0.000 1.145 312 Y CA 1.645 59.722 58.100 -0.037 0.000 1.148 312 Y CB -0.588 37.852 38.460 -0.034 0.000 0.981 312 Y HN 0.233 nan 8.280 nan 0.000 0.507 313 A N 0.276 123.172 122.820 0.126 0.000 1.940 313 A HA -0.357 3.941 4.320 -0.036 0.000 0.221 313 A C 2.040 179.598 177.584 -0.043 0.000 1.190 313 A CA 2.353 54.422 52.037 0.053 0.000 0.647 313 A CB -0.890 18.142 19.000 0.054 0.000 0.821 313 A HN 0.715 nan 8.150 nan 0.000 0.457 314 Q N -1.006 118.757 119.800 -0.061 0.000 2.437 314 Q HA -0.099 4.219 4.340 -0.036 0.000 0.210 314 Q C 2.002 177.924 176.000 -0.130 0.000 0.972 314 Q CA 1.540 57.296 55.803 -0.078 0.000 0.903 314 Q CB -0.282 28.419 28.738 -0.061 0.000 0.967 314 Q HN 0.951 nan 8.270 nan 0.000 0.486 315 T N -2.566 111.855 114.554 -0.221 0.000 3.051 315 T HA 0.106 4.434 4.350 -0.036 0.000 0.255 315 T C 1.809 176.363 174.700 -0.243 0.000 1.085 315 T CA -0.077 61.861 62.100 -0.271 0.000 1.109 315 T CB -0.080 68.538 68.868 -0.416 0.000 0.921 315 T HN 0.108 nan 8.240 nan 0.000 0.488 316 I N 2.558 122.994 120.570 -0.225 0.000 2.127 316 I HA -0.054 4.095 4.170 -0.036 0.000 0.241 316 I C -0.364 175.709 176.117 -0.073 0.000 1.075 316 I CA 1.277 62.500 61.300 -0.127 0.000 1.334 316 I CB -1.077 36.896 38.000 -0.046 0.000 1.040 316 I HN 0.260 nan 8.210 nan 0.000 0.405 317 P HA 0.018 nan 4.420 nan 0.000 0.255 317 P C 0.211 177.486 177.300 -0.041 0.000 1.301 317 P CA 0.491 63.568 63.100 -0.038 0.000 0.817 317 P CB -0.645 31.038 31.700 -0.028 0.000 1.259 318 T N -2.844 111.672 114.554 -0.062 0.000 2.913 318 T HA 0.263 4.591 4.350 -0.036 0.000 0.287 318 T C 1.254 175.934 174.700 -0.033 0.000 1.008 318 T CA -0.669 61.397 62.100 -0.056 0.000 1.067 318 T CB 1.624 70.438 68.868 -0.091 0.000 0.996 318 T HN -0.176 nan 8.240 nan 0.000 0.513 319 K N 1.077 121.470 120.400 -0.012 0.000 2.155 319 K HA -0.063 4.235 4.320 -0.036 0.000 0.203 319 K C 1.517 178.144 176.600 0.045 0.000 1.052 319 K CA 0.964 57.261 56.287 0.017 0.000 0.948 319 K CB -0.256 32.259 32.500 0.025 0.000 0.728 319 K HN 0.637 nan 8.250 nan 0.000 0.448 320 D N 0.898 121.317 120.400 0.031 0.000 2.144 320 D HA -0.150 4.468 4.640 -0.036 0.000 0.199 320 D C 1.934 178.256 176.300 0.038 0.000 0.984 320 D CA 0.799 54.846 54.000 0.079 0.000 0.834 320 D CB -0.086 40.633 40.800 -0.135 0.000 0.955 320 D HN 0.173 nan 8.370 nan 0.000 0.465 321 R N 0.453 120.920 120.500 -0.055 0.000 2.091 321 R HA -0.101 4.217 4.340 -0.036 0.000 0.238 321 R C 2.326 178.647 176.300 0.036 0.000 1.136 321 R CA 0.939 57.007 56.100 -0.054 0.000 0.959 321 R CB -0.231 30.015 30.300 -0.091 0.000 0.856 321 R HN 0.194 nan 8.270 nan 0.000 0.437 322 L N 0.319 121.571 121.223 0.048 0.000 2.217 322 L HA -0.077 4.241 4.340 -0.036 0.000 0.211 322 L C 2.541 179.473 176.870 0.104 0.000 1.107 322 L CA 0.644 55.523 54.840 0.065 0.000 0.783 322 L CB -0.426 41.660 42.059 0.045 0.000 0.919 322 L HN 0.240 nan 8.230 nan 0.000 0.442 323 E N 0.842 121.137 120.200 0.158 0.000 2.047 323 E HA -0.145 4.183 4.350 -0.036 0.000 0.191 323 E C 2.139 178.852 176.600 0.189 0.000 0.987 323 E CA 1.344 57.844 56.400 0.167 0.000 0.799 323 E CB -0.193 29.646 29.700 0.232 0.000 0.752 323 E HN 0.425 nan 8.360 nan 0.000 0.449 324 G N 1.461 110.476 108.800 0.358 0.000 2.459 324 G HA2 -0.251 3.687 3.960 -0.036 0.000 0.217 324 G HA3 -0.251 3.687 3.960 -0.036 0.000 0.217 324 G C 1.828 176.844 174.900 0.194 0.000 1.183 324 G CA 0.984 46.273 45.100 0.315 0.000 0.776 324 G HN 0.232 nan 8.290 nan 0.000 0.552 325 L N -0.060 121.251 121.223 0.147 0.000 1.989 325 L HA -0.054 4.265 4.340 -0.036 0.000 0.211 325 L C 2.778 179.752 176.870 0.172 0.000 1.071 325 L CA 0.649 55.573 54.840 0.139 0.000 0.749 325 L CB -0.537 41.576 42.059 0.090 0.000 0.890 325 L HN 0.167 nan 8.230 nan 0.000 0.431 326 L N 0.345 121.640 121.223 0.120 0.000 2.017 326 L HA -0.206 4.113 4.340 -0.036 0.000 0.208 326 L C 2.714 179.633 176.870 0.082 0.000 1.073 326 L CA 2.315 57.207 54.840 0.087 0.000 0.745 326 L CB -0.993 41.101 42.059 0.058 0.000 0.894 326 L HN 0.268 nan 8.230 nan 0.000 0.432 327 A N -0.568 122.300 122.820 0.080 0.000 1.940 327 A HA -0.307 3.991 4.320 -0.036 0.000 0.219 327 A C 2.148 179.788 177.584 0.093 0.000 1.176 327 A CA 1.877 53.943 52.037 0.048 0.000 0.631 327 A CB -0.993 18.008 19.000 0.002 0.000 0.814 327 A HN 0.537 nan 8.150 nan 0.000 0.446 328 F N 0.455 120.411 119.950 0.009 0.000 2.084 328 F HA -0.090 4.420 4.527 -0.029 0.000 0.296 328 F C 2.230 178.035 175.800 0.009 0.000 1.111 328 F CA 2.120 60.128 58.000 0.014 0.000 1.224 328 F CB -0.268 38.749 39.000 0.028 0.000 0.991 328 F HN 0.173 nan 8.300 nan 0.000 0.471 329 K N 0.575 121.020 120.400 0.074 0.000 2.001 329 K HA -0.236 4.062 4.320 -0.036 0.000 0.214 329 K C 1.572 178.116 176.600 -0.094 0.000 1.050 329 K CA 2.156 58.429 56.287 -0.024 0.000 0.934 329 K CB -0.455 32.079 32.500 0.057 0.000 0.718 329 K HN 0.362 nan 8.250 nan 0.000 0.443 330 E N 1.321 121.492 120.200 -0.048 0.000 2.461 330 E HA -0.051 4.277 4.350 -0.036 0.000 0.196 330 E C -0.633 175.916 176.600 -0.086 0.000 1.129 330 E CA -0.008 56.359 56.400 -0.055 0.000 0.902 330 E CB 0.118 29.802 29.700 -0.028 0.000 0.963 330 E HN 0.126 nan 8.360 nan 0.000 0.503 331 K N 1.335 121.643 120.400 -0.152 0.000 4.444 331 K HA -0.240 4.058 4.320 -0.036 0.000 0.281 331 K C -0.173 176.371 176.600 -0.094 0.000 0.817 331 K CA 1.087 57.269 56.287 -0.176 0.000 0.793 331 K CB -1.516 30.872 32.500 -0.186 0.000 1.784 331 K HN 0.526 nan 8.250 nan 0.000 0.424 332 R N -1.344 119.119 120.500 -0.062 0.000 2.728 332 R HA 0.543 4.861 4.340 -0.036 0.000 0.274 332 R C -3.128 173.153 176.300 -0.032 0.000 1.030 332 R CA -1.954 54.120 56.100 -0.043 0.000 0.876 332 R CB 0.776 31.051 30.300 -0.042 0.000 1.259 332 R HN -0.168 nan 8.270 nan 0.000 0.468 333 P HA 0.247 nan 4.420 nan 0.000 0.271 333 P C -2.459 174.770 177.300 -0.117 0.000 1.216 333 P CA -0.967 62.098 63.100 -0.058 0.000 0.776 333 P CB 0.207 31.877 31.700 -0.050 0.000 0.881 334 P HA 0.282 nan 4.420 nan 0.000 0.275 334 P C -0.548 176.463 177.300 -0.481 0.000 1.228 334 P CA -0.177 62.650 63.100 -0.456 0.000 0.786 334 P CB 0.771 31.989 31.700 -0.803 0.000 0.927 335 R N 2.362 122.586 120.500 -0.461 0.000 2.564 335 R HA 0.294 4.613 4.340 -0.036 0.000 0.282 335 R C -0.577 175.625 176.300 -0.165 0.000 1.573 335 R CA -0.404 55.549 56.100 -0.246 0.000 1.588 335 R CB 0.241 30.472 30.300 -0.115 0.000 1.154 335 R HN 0.561 nan 8.270 nan 0.000 0.606 336 Y N 0.871 121.178 120.300 0.012 0.000 2.304 336 Y HA 0.114 4.643 4.550 -0.036 0.000 0.327 336 Y C 1.416 177.320 175.900 0.006 0.000 1.209 336 Y CA -0.289 57.815 58.100 0.007 0.000 1.299 336 Y CB 1.380 39.843 38.460 0.006 0.000 1.249 336 Y HN 0.205 nan 8.280 nan 0.000 0.519 337 K N 1.263 121.769 120.400 0.177 0.000 2.536 337 K HA 0.241 4.539 4.320 -0.036 0.000 0.203 337 K C 0.471 177.108 176.600 0.062 0.000 1.063 337 K CA 0.409 56.752 56.287 0.093 0.000 1.063 337 K CB 0.207 32.744 32.500 0.061 0.000 0.843 337 K HN 1.034 nan 8.250 nan 0.000 0.521 338 G N 1.941 110.775 108.800 0.057 0.000 2.212 338 G HA2 -0.280 3.658 3.960 -0.036 0.000 0.255 338 G HA3 -0.280 3.658 3.960 -0.036 0.000 0.255 338 G C -0.480 174.417 174.900 -0.006 0.000 1.062 338 G CA 0.854 45.961 45.100 0.011 0.000 0.815 338 G HN 0.550 nan 8.290 nan 0.000 0.497 339 E N 0.000 120.196 120.200 -0.007 0.000 2.725 339 E HA 0.000 4.328 4.350 -0.036 0.000 0.291 339 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 339 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440