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_C 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 0.000 176.611 176.600 0.019 0.000 1.382 74 E CA 0.000 56.412 56.400 0.020 0.000 0.976 74 E CB 0.000 29.716 29.700 0.026 0.000 0.812 75 D N 0.749 121.163 120.400 0.022 0.000 2.384 75 D HA -0.097 4.544 4.640 0.001 0.000 0.222 75 D C 1.007 177.321 176.300 0.024 0.000 0.976 75 D CA 0.664 54.676 54.000 0.020 0.000 0.915 75 D CB 0.344 41.159 40.800 0.024 0.000 0.896 75 D HN 0.288 nan 8.370 nan 0.000 0.523 76 E N -0.160 120.060 120.200 0.032 0.000 2.047 76 E HA -0.093 4.258 4.350 0.001 0.000 0.191 76 E C 0.776 177.370 176.600 -0.009 0.000 0.987 76 E CA 0.498 56.914 56.400 0.028 0.000 0.799 76 E CB 0.195 29.921 29.700 0.043 0.000 0.752 76 E HN 0.185 nan 8.360 nan 0.000 0.449 77 L N 1.031 122.249 121.223 -0.007 0.000 2.406 77 L HA 0.298 4.639 4.340 0.001 0.000 0.270 77 L C -0.866 175.997 176.870 -0.011 0.000 0.982 77 L CA -0.253 54.574 54.840 -0.021 0.000 0.843 77 L CB 1.355 43.403 42.059 -0.019 0.000 1.225 77 L HN -0.227 nan 8.230 nan 0.000 0.412 78 R N 3.383 123.872 120.500 -0.019 0.000 2.428 78 R HA 0.765 5.106 4.340 0.001 0.000 0.294 78 R C -1.176 175.121 176.300 -0.004 0.000 1.000 78 R CA -0.854 55.242 56.100 -0.008 0.000 0.960 78 R CB 2.078 32.368 30.300 -0.015 0.000 1.076 78 R HN 0.417 nan 8.270 nan 0.000 0.475 79 V N 3.936 123.863 119.914 0.021 0.000 2.325 79 V HA 0.323 4.444 4.120 0.001 0.000 0.280 79 V C -0.312 175.824 176.094 0.069 0.000 1.016 79 V CA -0.707 61.612 62.300 0.032 0.000 0.818 79 V CB 1.265 33.127 31.823 0.065 0.000 1.019 79 V HN 0.648 nan 8.190 nan 0.000 0.434 80 R N 3.416 123.932 120.500 0.028 0.000 2.207 80 R HA 0.427 4.768 4.340 0.001 0.000 0.334 80 R C -0.217 176.106 176.300 0.038 0.000 1.013 80 R CA -0.444 55.691 56.100 0.058 0.000 0.858 80 R CB 0.706 31.028 30.300 0.036 0.000 1.094 80 R HN 0.665 nan 8.270 nan 0.000 0.457 81 H N 5.016 124.103 119.070 0.028 0.000 2.914 81 H HA 0.114 4.671 4.556 0.000 0.000 0.264 81 H C 0.423 175.770 175.328 0.032 0.000 1.433 81 H CA -0.226 55.840 56.048 0.031 0.000 1.342 81 H CB 0.361 30.137 29.762 0.024 0.000 1.582 81 H HN 0.304 nan 8.280 nan 0.000 0.525 82 L N 2.480 123.760 121.223 0.094 0.000 2.472 82 L HA 0.014 4.354 4.340 0.001 0.000 0.273 82 L C 0.981 177.898 176.870 0.078 0.000 1.254 82 L CA 0.680 55.567 54.840 0.079 0.000 0.823 82 L CB 0.302 42.397 42.059 0.060 0.000 1.096 82 L HN 0.651 nan 8.230 nan 0.000 0.521 83 E N -0.292 119.943 120.200 0.058 0.000 2.456 83 E HA 0.273 4.624 4.350 0.001 0.000 0.278 83 E C -1.431 175.189 176.600 0.034 0.000 1.034 83 E CA -1.044 55.386 56.400 0.050 0.000 0.846 83 E CB 1.263 30.993 29.700 0.051 0.000 1.460 83 E HN 0.622 nan 8.360 nan 0.000 0.463 84 E N 0.928 121.145 120.200 0.029 0.000 2.401 84 E HA -0.379 3.972 4.350 0.001 0.000 0.272 84 E C 0.294 176.903 176.600 0.014 0.000 1.895 84 E CA 1.400 57.811 56.400 0.020 0.000 0.997 84 E CB -1.053 28.657 29.700 0.017 0.000 0.834 84 E HN 0.931 nan 8.360 nan 0.000 0.334 85 E N 2.221 122.428 120.200 0.011 0.000 4.549 85 E HA -0.287 4.064 4.350 0.001 0.000 0.193 85 E C -0.122 176.478 176.600 0.001 0.000 0.844 85 E CA 1.288 57.690 56.400 0.003 0.000 2.448 85 E CB -1.312 28.386 29.700 -0.002 0.000 1.641 85 E HN 0.649 nan 8.360 nan 0.000 0.584 86 N N 0.669 119.374 118.700 0.009 0.000 2.197 86 N HA 0.118 4.859 4.740 0.001 0.000 0.228 86 N C -0.312 175.214 175.510 0.026 0.000 1.212 86 N CA -0.174 52.881 53.050 0.008 0.000 0.883 86 N CB 0.480 38.971 38.487 0.007 0.000 1.107 86 N HN 0.161 nan 8.380 nan 0.000 0.519 87 R N 0.420 120.940 120.500 0.034 0.000 2.538 87 R HA 0.169 4.510 4.340 0.001 0.000 0.282 87 R C 0.959 177.290 176.300 0.052 0.000 1.009 87 R CA 1.498 57.627 56.100 0.048 0.000 1.063 87 R CB 0.106 30.433 30.300 0.045 0.000 0.945 87 R HN 0.396 nan 8.270 nan 0.000 0.414 88 G N 3.779 112.617 108.800 0.062 0.000 2.307 88 G HA2 -0.201 3.760 3.960 0.001 0.000 0.210 88 G HA3 -0.201 3.760 3.960 0.001 0.000 0.210 88 G C 0.027 174.952 174.900 0.042 0.000 1.005 88 G CA -0.281 44.855 45.100 0.060 0.000 0.634 88 G HN 0.498 nan 8.290 nan 0.000 0.496 89 I N 2.892 123.480 120.570 0.030 0.000 2.325 89 I HA 0.536 4.707 4.170 0.001 0.000 0.291 89 I C 0.811 176.912 176.117 -0.027 0.000 1.019 89 I CA -0.983 60.323 61.300 0.011 0.000 1.302 89 I CB 0.651 38.658 38.000 0.012 0.000 1.401 89 I HN 0.399 nan 8.210 nan 0.000 0.485 90 V N 5.660 125.524 119.914 -0.083 0.000 2.628 90 V HA 0.769 4.890 4.120 0.001 0.000 0.306 90 V C -0.285 175.761 176.094 -0.079 0.000 1.045 90 V CA -0.628 61.554 62.300 -0.197 0.000 0.905 90 V CB 1.970 33.516 31.823 -0.463 0.000 0.997 90 V HN 0.372 nan 8.190 nan 0.000 0.436 91 V N 5.147 125.033 119.914 -0.046 0.000 2.628 91 V HA 0.580 4.700 4.120 0.001 0.000 0.306 91 V C -0.527 175.555 176.094 -0.021 0.000 1.045 91 V CA -0.560 61.746 62.300 0.010 0.000 0.905 91 V CB 1.553 33.413 31.823 0.062 0.000 0.997 91 V HN 0.787 nan 8.190 nan 0.000 0.436 92 L N 3.838 125.054 121.223 -0.011 0.000 2.298 92 L HA 0.764 5.104 4.340 0.001 0.000 0.284 92 L C 0.564 177.404 176.870 -0.049 0.000 1.013 92 L CA 0.211 55.034 54.840 -0.028 0.000 0.824 92 L CB 1.460 43.507 42.059 -0.021 0.000 1.221 92 L HN 0.789 nan 8.230 nan 0.000 0.418 93 G N 3.746 112.506 108.800 -0.068 0.000 2.487 93 G HA2 0.620 4.581 3.960 0.001 0.000 0.314 93 G HA3 0.620 4.581 3.960 0.001 0.000 0.314 93 G C -0.733 174.105 174.900 -0.104 0.000 1.267 93 G CA -0.388 44.653 45.100 -0.099 0.000 0.937 93 G HN 0.289 nan 8.290 nan 0.000 0.481 94 I N 1.512 121.993 120.570 -0.148 0.000 2.529 94 I HA 0.199 4.370 4.170 0.001 0.000 0.284 94 I C 0.829 176.873 176.117 -0.122 0.000 1.082 94 I CA -0.260 60.950 61.300 -0.150 0.000 1.406 94 I CB 1.410 39.273 38.000 -0.228 0.000 1.405 94 I HN 0.603 nan 8.210 nan 0.000 0.548 95 N N 5.461 124.107 118.700 -0.090 0.000 2.672 95 N HA 0.271 5.012 4.740 0.001 0.000 0.295 95 N C -0.394 175.084 175.510 -0.053 0.000 1.924 95 N CA -0.215 52.798 53.050 -0.062 0.000 0.851 95 N CB 0.251 38.719 38.487 -0.031 0.000 1.281 95 N HN 0.459 nan 8.380 nan 0.000 0.494 96 R N 0.722 121.143 120.500 -0.132 0.000 3.472 96 R HA 0.279 4.619 4.340 0.001 0.000 0.322 96 R C 1.161 177.271 176.300 -0.316 0.000 1.330 96 R CA -0.119 55.814 56.100 -0.278 0.000 1.387 96 R CB 0.639 30.703 30.300 -0.393 0.000 1.446 96 R HN 0.254 nan 8.270 nan 0.000 0.628 97 A N 0.978 123.729 122.820 -0.116 0.000 1.948 97 A HA -0.269 4.052 4.320 0.001 0.000 0.220 97 A C 1.813 179.368 177.584 -0.049 0.000 1.177 97 A CA 1.492 53.495 52.037 -0.058 0.000 0.636 97 A CB -0.571 18.438 19.000 0.016 0.000 0.815 97 A HN 0.744 nan 8.150 nan 0.000 0.449 98 Y N -1.445 118.849 120.300 -0.009 0.000 2.403 98 Y HA 0.223 4.773 4.550 0.001 0.000 0.291 98 Y C 1.529 177.426 175.900 -0.004 0.000 1.143 98 Y CA 0.671 58.768 58.100 -0.006 0.000 1.257 98 Y CB -0.735 37.722 38.460 -0.006 0.000 0.984 98 Y HN 0.104 nan 8.280 nan 0.000 0.550 99 G N 0.292 108.765 108.800 -0.545 0.000 4.144 99 G HA2 0.220 4.180 3.960 0.001 0.000 0.297 99 G HA3 0.220 4.180 3.960 0.001 0.000 0.297 99 G C 0.108 174.877 174.900 -0.218 0.000 1.090 99 G CA -0.642 44.249 45.100 -0.349 0.000 0.870 99 G HN 0.260 nan 8.290 nan 0.000 0.532 100 K N 0.371 120.679 120.400 -0.154 0.000 2.975 100 K HA -0.275 4.046 4.320 0.001 0.000 0.257 100 K C 0.631 177.160 176.600 -0.117 0.000 1.005 100 K CA 0.756 56.986 56.287 -0.096 0.000 0.738 100 K CB -1.611 30.859 32.500 -0.049 0.000 1.236 100 K HN 0.682 nan 8.250 nan 0.000 0.483 101 N N -0.744 117.847 118.700 -0.182 0.000 2.708 101 N HA -0.214 4.527 4.740 0.001 0.000 0.251 101 N C -0.065 175.357 175.510 -0.146 0.000 1.123 101 N CA 0.588 53.529 53.050 -0.182 0.000 0.739 101 N CB -0.734 37.648 38.487 -0.174 0.000 1.113 101 N HN 0.640 nan 8.380 nan 0.000 0.561 102 S N 0.121 115.744 115.700 -0.128 0.000 2.566 102 S HA 0.139 4.610 4.470 0.001 0.000 0.280 102 S C 0.618 175.188 174.600 -0.050 0.000 1.343 102 S CA -0.386 57.773 58.200 -0.068 0.000 1.036 102 S CB 0.747 63.920 63.200 -0.045 0.000 0.866 102 S HN 0.288 nan 8.310 nan 0.000 0.526 103 L N 3.154 124.375 121.223 -0.004 0.000 2.376 103 L HA 0.146 4.487 4.340 0.001 0.000 0.250 103 L C 1.197 178.136 176.870 0.116 0.000 1.335 103 L CA -0.526 54.328 54.840 0.023 0.000 1.214 103 L CB -1.218 40.844 42.059 0.005 0.000 1.395 103 L HN 0.870 nan 8.230 nan 0.000 0.424 104 S N 0.393 116.140 115.700 0.077 0.000 2.596 104 S HA 0.085 4.556 4.470 0.001 0.000 0.260 104 S C 1.337 176.039 174.600 0.171 0.000 1.336 104 S CA -0.442 57.823 58.200 0.108 0.000 0.993 104 S CB 1.023 64.254 63.200 0.052 0.000 0.923 104 S HN 0.680 nan 8.310 nan 0.000 0.567 105 K N 1.096 121.579 120.400 0.138 0.000 2.032 105 K HA -0.257 4.064 4.320 0.001 0.000 0.209 105 K C 1.814 178.487 176.600 0.122 0.000 1.048 105 K CA 2.020 58.406 56.287 0.164 0.000 0.927 105 K CB -0.684 31.828 32.500 0.021 0.000 0.712 105 K HN 0.591 nan 8.250 nan 0.000 0.441 106 N N 0.630 119.376 118.700 0.078 0.000 2.216 106 N HA -0.134 4.607 4.740 0.001 0.000 0.183 106 N C 1.720 177.261 175.510 0.052 0.000 1.017 106 N CA 0.602 53.688 53.050 0.060 0.000 0.861 106 N CB -0.093 38.427 38.487 0.055 0.000 0.986 106 N HN 0.217 nan 8.380 nan 0.000 0.428 107 L N 0.629 121.881 121.223 0.049 0.000 2.046 107 L HA -0.045 4.296 4.340 0.001 0.000 0.208 107 L C 1.811 178.693 176.870 0.020 0.000 1.077 107 L CA 1.429 56.282 54.840 0.021 0.000 0.747 107 L CB -0.754 41.304 42.059 -0.002 0.000 0.896 107 L HN 0.218 nan 8.230 nan 0.000 0.432 108 I N 0.001 120.597 120.570 0.043 0.000 2.127 108 I HA -0.331 3.840 4.170 0.001 0.000 0.241 108 I C 2.521 178.653 176.117 0.026 0.000 1.075 108 I CA 1.648 62.965 61.300 0.028 0.000 1.334 108 I CB -1.211 36.819 38.000 0.051 0.000 1.040 108 I HN 0.425 nan 8.210 nan 0.000 0.405 109 K N 0.566 120.993 120.400 0.044 0.000 2.103 109 K HA -0.170 4.151 4.320 0.001 0.000 0.207 109 K C 2.216 178.830 176.600 0.024 0.000 1.048 109 K CA 1.450 57.758 56.287 0.036 0.000 0.930 109 K CB -0.009 32.517 32.500 0.043 0.000 0.716 109 K HN 0.201 nan 8.250 nan 0.000 0.444 110 M N 0.072 119.685 119.600 0.022 0.000 2.200 110 M HA -0.108 4.373 4.480 0.001 0.000 0.265 110 M C 2.078 178.383 176.300 0.008 0.000 1.066 110 M CA 0.749 56.059 55.300 0.015 0.000 1.127 110 M CB -0.125 32.483 32.600 0.014 0.000 1.379 110 M HN 0.172 nan 8.290 nan 0.000 0.420 111 L N -0.290 120.933 121.223 0.001 0.000 2.056 111 L HA -0.123 4.218 4.340 0.001 0.000 0.207 111 L C 2.594 179.463 176.870 -0.002 0.000 1.078 111 L CA 1.838 56.673 54.840 -0.008 0.000 0.749 111 L CB -0.833 41.214 42.059 -0.020 0.000 0.901 111 L HN 0.203 nan 8.230 nan 0.000 0.433 112 S N -0.771 114.930 115.700 0.001 0.000 2.348 112 S HA -0.240 4.231 4.470 0.001 0.000 0.221 112 S C 2.067 176.671 174.600 0.008 0.000 1.033 112 S CA 1.696 59.898 58.200 0.002 0.000 1.010 112 S CB -0.175 63.028 63.200 0.004 0.000 0.891 112 S HN 0.518 nan 8.310 nan 0.000 0.442 113 K N 0.876 121.283 120.400 0.012 0.000 2.057 113 K HA -0.026 4.295 4.320 0.001 0.000 0.207 113 K C 2.422 179.032 176.600 0.018 0.000 1.049 113 K CA 1.193 57.490 56.287 0.015 0.000 0.931 113 K CB -0.414 32.096 32.500 0.017 0.000 0.714 113 K HN 0.433 nan 8.250 nan 0.000 0.440 114 A N 1.152 123.981 122.820 0.016 0.000 1.865 114 A HA -0.150 4.171 4.320 0.001 0.000 0.217 114 A C 2.422 180.017 177.584 0.018 0.000 1.191 114 A CA 1.659 53.708 52.037 0.019 0.000 0.623 114 A CB -0.819 18.187 19.000 0.010 0.000 0.826 114 A HN 0.065 nan 8.150 nan 0.000 0.444 115 V N 0.889 120.809 119.914 0.011 0.000 2.233 115 V HA -0.282 3.839 4.120 0.001 0.000 0.247 115 V C 2.218 178.320 176.094 0.014 0.000 1.050 115 V CA 2.335 64.641 62.300 0.010 0.000 1.010 115 V CB -0.986 30.840 31.823 0.006 0.000 0.637 115 V HN 0.531 nan 8.190 nan 0.000 0.444 116 D N 0.332 120.740 120.400 0.013 0.000 2.158 116 D HA -0.197 4.444 4.640 0.001 0.000 0.197 116 D C 2.165 178.477 176.300 0.020 0.000 0.995 116 D CA 1.751 55.760 54.000 0.014 0.000 0.846 116 D CB -0.288 40.520 40.800 0.012 0.000 0.941 116 D HN 0.484 nan 8.370 nan 0.000 0.456 117 A N 0.748 123.583 122.820 0.026 0.000 1.858 117 A HA -0.120 4.200 4.320 0.001 0.000 0.216 117 A C 2.418 180.029 177.584 0.045 0.000 1.190 117 A CA 0.946 53.005 52.037 0.036 0.000 0.617 117 A CB -0.828 18.199 19.000 0.046 0.000 0.827 117 A HN 0.201 nan 8.150 nan 0.000 0.443 118 L N -0.981 120.267 121.223 0.043 0.000 2.201 118 L HA -0.129 4.212 4.340 0.001 0.000 0.212 118 L C 2.433 179.321 176.870 0.031 0.000 1.105 118 L CA 1.412 56.277 54.840 0.042 0.000 0.775 118 L CB -0.290 41.781 42.059 0.021 0.000 0.913 118 L HN 0.327 nan 8.230 nan 0.000 0.440 119 K N 0.414 120.828 120.400 0.023 0.000 2.173 119 K HA -0.213 4.108 4.320 0.001 0.000 0.207 119 K C 1.926 178.537 176.600 0.018 0.000 1.046 119 K CA 1.934 58.231 56.287 0.017 0.000 0.929 119 K CB -0.060 32.448 32.500 0.013 0.000 0.720 119 K HN 0.435 nan 8.250 nan 0.000 0.453 120 S N -1.351 114.363 115.700 0.023 0.000 2.559 120 S HA 0.069 4.540 4.470 0.001 0.000 0.226 120 S C 0.090 174.708 174.600 0.030 0.000 1.030 120 S CA -0.430 57.783 58.200 0.022 0.000 0.956 120 S CB -0.052 63.159 63.200 0.018 0.000 0.900 120 S HN 0.256 nan 8.310 nan 0.000 0.510 121 D N 3.665 124.091 120.400 0.044 0.000 2.531 121 D HA -0.016 4.625 4.640 0.001 0.000 0.239 121 D C 1.014 177.344 176.300 0.051 0.000 1.144 121 D CA 0.409 54.447 54.000 0.062 0.000 0.869 121 D CB 0.891 41.755 40.800 0.106 0.000 1.160 121 D HN 0.600 nan 8.370 nan 0.000 0.484 122 K N 2.929 123.356 120.400 0.045 0.000 2.379 122 K HA -0.023 4.298 4.320 0.001 0.000 0.194 122 K C 1.512 178.138 176.600 0.044 0.000 1.031 122 K CA 0.231 56.539 56.287 0.035 0.000 1.037 122 K CB 0.137 32.652 32.500 0.024 0.000 0.824 122 K HN 0.305 nan 8.250 nan 0.000 0.516 123 K N 1.072 121.509 120.400 0.062 0.000 2.116 123 K HA 0.043 4.364 4.320 0.001 0.000 0.203 123 K C 0.517 177.161 176.600 0.074 0.000 1.052 123 K CA 0.271 56.601 56.287 0.071 0.000 0.952 123 K CB -0.387 32.167 32.500 0.091 0.000 0.729 123 K HN -0.086 nan 8.250 nan 0.000 0.446 124 V N 2.383 122.345 119.914 0.079 0.000 2.843 124 V HA -0.085 4.036 4.120 0.001 0.000 0.305 124 V C 1.122 177.245 176.094 0.049 0.000 1.120 124 V CA 0.549 62.883 62.300 0.056 0.000 1.254 124 V CB 0.511 32.355 31.823 0.036 0.000 0.901 124 V HN 0.447 nan 8.190 nan 0.000 0.503 125 R N 0.925 121.458 120.500 0.054 0.000 2.513 125 R HA 0.262 4.603 4.340 0.001 0.000 0.245 125 R C -0.303 176.050 176.300 0.088 0.000 0.908 125 R CA 0.167 56.306 56.100 0.065 0.000 1.023 125 R CB 1.191 31.539 30.300 0.080 0.000 1.338 125 R HN 0.775 nan 8.270 nan 0.000 0.575 126 T N 0.918 115.522 114.554 0.083 0.000 3.486 126 T HA 0.385 4.736 4.350 0.001 0.000 0.375 126 T C -1.101 173.638 174.700 0.066 0.000 1.459 126 T CA -0.535 61.633 62.100 0.113 0.000 1.151 126 T CB 2.083 71.069 68.868 0.197 0.000 1.336 126 T HN -0.044 nan 8.240 nan 0.000 0.477 127 I N 3.183 123.792 120.570 0.066 0.000 2.493 127 I HA 0.619 4.790 4.170 0.001 0.000 0.298 127 I C -0.558 175.600 176.117 0.068 0.000 0.998 127 I CA -1.040 60.285 61.300 0.041 0.000 1.137 127 I CB 1.765 39.780 38.000 0.025 0.000 1.310 127 I HN 0.468 nan 8.210 nan 0.000 0.445 128 I N 6.181 126.793 120.570 0.070 0.000 2.498 128 I HA 0.456 4.626 4.170 0.001 0.000 0.290 128 I C -0.685 175.498 176.117 0.111 0.000 1.032 128 I CA -0.560 60.805 61.300 0.108 0.000 1.073 128 I CB 2.247 40.336 38.000 0.148 0.000 1.251 128 I HN 0.346 nan 8.210 nan 0.000 0.426 129 I N 6.352 127.008 120.570 0.143 0.000 2.362 129 I HA 0.454 4.625 4.170 0.001 0.000 0.289 129 I C -0.220 176.035 176.117 0.230 0.000 0.994 129 I CA -0.483 60.899 61.300 0.137 0.000 1.158 129 I CB 1.355 39.441 38.000 0.143 0.000 1.315 129 I HN 0.671 nan 8.210 nan 0.000 0.451 130 R N 3.785 124.351 120.500 0.110 0.000 2.846 130 R HA 0.712 5.052 4.340 0.001 0.000 0.263 130 R C -1.148 175.112 176.300 -0.068 0.000 1.080 130 R CA -0.819 55.365 56.100 0.140 0.000 0.961 130 R CB 1.280 31.636 30.300 0.093 0.000 1.231 130 R HN 0.367 nan 8.270 nan 0.000 0.465 131 S N -1.168 114.514 115.700 -0.030 0.000 2.537 131 S HA 0.337 4.808 4.470 0.001 0.000 0.301 131 S C -0.511 174.038 174.600 -0.086 0.000 1.092 131 S CA -0.728 57.411 58.200 -0.101 0.000 1.048 131 S CB 1.261 64.421 63.200 -0.066 0.000 1.053 131 S HN 0.673 nan 8.310 nan 0.000 0.501 132 E N 1.880 122.024 120.200 -0.094 0.000 2.569 132 E HA 0.229 4.580 4.350 0.001 0.000 0.205 132 E C -0.990 175.579 176.600 -0.052 0.000 1.006 132 E CA -0.026 56.322 56.400 -0.087 0.000 0.985 132 E CB 0.986 30.633 29.700 -0.088 0.000 1.060 132 E HN 0.310 nan 8.360 nan 0.000 0.460 133 V N 2.788 122.677 119.914 -0.041 0.000 2.325 133 V HA 0.238 4.359 4.120 0.001 0.000 0.280 133 V C -2.398 173.694 176.094 -0.002 0.000 1.016 133 V CA -2.193 60.093 62.300 -0.023 0.000 0.818 133 V CB 1.166 32.968 31.823 -0.036 0.000 1.019 133 V HN 0.016 nan 8.190 nan 0.000 0.434 134 P HA 0.146 nan 4.420 nan 0.000 0.266 134 P C 1.168 178.483 177.300 0.025 0.000 1.186 134 P CA 1.569 64.681 63.100 0.019 0.000 0.767 134 P CB 0.599 32.308 31.700 0.016 0.000 0.820 135 G N 1.659 110.481 108.800 0.037 0.000 2.189 135 G HA2 -0.265 3.696 3.960 0.001 0.000 0.267 135 G HA3 -0.265 3.696 3.960 0.001 0.000 0.267 135 G C 0.104 175.033 174.900 0.049 0.000 0.975 135 G CA 0.014 45.136 45.100 0.038 0.000 0.644 135 G HN 0.515 nan 8.290 nan 0.000 0.537 136 I N -0.788 119.816 120.570 0.056 0.000 2.534 136 I HA 0.494 4.665 4.170 0.001 0.000 0.288 136 I C 0.670 176.854 176.117 0.112 0.000 1.077 136 I CA -1.043 60.297 61.300 0.066 0.000 1.051 136 I CB 1.639 39.649 38.000 0.016 0.000 1.234 136 I HN -0.021 nan 8.210 nan 0.000 0.425 137 F N 5.612 125.552 119.950 -0.015 0.000 2.289 137 F HA 0.374 4.901 4.527 0.001 0.000 0.280 137 F C 0.511 176.298 175.800 -0.022 0.000 1.045 137 F CA 0.051 58.042 58.000 -0.015 0.000 1.236 137 F CB 0.678 39.675 39.000 -0.005 0.000 1.116 137 F HN 0.457 nan 8.300 nan 0.000 0.550 138 C N 0.883 120.193 119.300 0.016 0.000 3.097 138 C HA 0.616 5.076 4.460 0.001 0.000 0.422 138 C C 0.825 175.835 174.990 0.033 0.000 0.999 138 C CA -0.454 58.511 59.018 -0.089 0.000 1.235 138 C CB -0.016 27.590 27.740 -0.223 0.000 1.615 138 C HN 0.704 nan 8.230 nan 0.000 0.553 139 A N 3.729 126.548 122.820 -0.001 0.000 2.239 139 A HA 0.526 4.847 4.320 0.001 0.000 0.209 139 A C 1.638 179.235 177.584 0.022 0.000 1.171 139 A CA 1.873 53.920 52.037 0.017 0.000 0.768 139 A CB -0.868 18.131 19.000 -0.001 0.000 0.790 139 A HN 2.838 nan 8.150 nan 0.000 0.478 140 G N -1.613 107.196 108.800 0.015 0.000 2.545 140 G HA2 0.305 4.266 3.960 0.001 0.000 0.216 140 G HA3 0.305 4.266 3.960 0.001 0.000 0.216 140 G C 0.270 175.184 174.900 0.023 0.000 1.314 140 G CA -0.350 44.762 45.100 0.020 0.000 0.906 140 G HN 1.695 nan 8.290 nan 0.000 0.563 141 A N -0.036 122.808 122.820 0.041 0.000 2.540 141 A HA 0.441 4.761 4.320 0.001 0.000 0.239 141 A C 0.538 178.172 177.584 0.083 0.000 1.061 141 A CA 1.160 53.250 52.037 0.089 0.000 0.758 141 A CB 0.189 19.256 19.000 0.112 0.000 0.991 141 A HN 1.052 nan 8.150 nan 0.000 0.502 142 D N 2.376 122.838 120.400 0.103 0.000 2.344 142 D HA 0.066 4.707 4.640 0.001 0.000 0.253 142 D C 1.076 177.407 176.300 0.052 0.000 1.255 142 D CA -0.006 54.027 54.000 0.056 0.000 0.894 142 D CB 0.391 41.216 40.800 0.042 0.000 1.067 142 D HN 0.516 nan 8.370 nan 0.000 0.492 143 L N 4.286 125.532 121.223 0.038 0.000 2.261 143 L HA -0.172 4.169 4.340 0.001 0.000 0.216 143 L C 2.095 178.975 176.870 0.017 0.000 1.114 143 L CA 1.033 55.893 54.840 0.032 0.000 0.777 143 L CB 0.079 42.154 42.059 0.026 0.000 0.910 143 L HN 0.262 nan 8.230 nan 0.000 0.440 144 K N 0.192 120.599 120.400 0.012 0.000 2.007 144 K HA -0.140 4.180 4.320 0.001 0.000 0.206 144 K C 1.889 178.477 176.600 -0.020 0.000 1.047 144 K CA 1.560 57.849 56.287 0.002 0.000 0.937 144 K CB -0.179 32.329 32.500 0.012 0.000 0.718 144 K HN 0.477 nan 8.250 nan 0.000 0.438 145 E N 0.191 120.368 120.200 -0.038 0.000 2.110 145 E HA -0.205 4.145 4.350 0.001 0.000 0.193 145 E C 2.091 178.616 176.600 -0.125 0.000 0.988 145 E CA 0.819 57.160 56.400 -0.098 0.000 0.804 145 E CB -0.100 29.505 29.700 -0.159 0.000 0.745 145 E HN 0.036 nan 8.360 nan 0.000 0.458 146 R N 1.364 121.816 120.500 -0.081 0.000 2.120 146 R HA -0.087 4.254 4.340 0.001 0.000 0.234 146 R C 2.021 178.301 176.300 -0.033 0.000 1.123 146 R CA 1.450 57.519 56.100 -0.050 0.000 0.975 146 R CB -0.621 29.698 30.300 0.030 0.000 0.866 146 R HN 0.163 nan 8.270 nan 0.000 0.446 147 A N 0.516 123.322 122.820 -0.023 0.000 1.978 147 A HA -0.140 4.181 4.320 0.001 0.000 0.220 147 A C 1.328 178.897 177.584 -0.024 0.000 1.170 147 A CA 1.593 53.622 52.037 -0.015 0.000 0.636 147 A CB -0.273 18.722 19.000 -0.008 0.000 0.810 147 A HN 0.351 nan 8.150 nan 0.000 0.448 148 K N -0.742 119.633 120.400 -0.042 0.000 2.684 148 K HA 0.389 4.710 4.320 0.001 0.000 0.215 148 K C -0.492 176.072 176.600 -0.059 0.000 1.073 148 K CA -0.004 56.256 56.287 -0.045 0.000 1.197 148 K CB 0.137 32.608 32.500 -0.049 0.000 0.955 148 K HN 0.444 nan 8.250 nan 0.000 0.473 149 M N 0.783 120.351 119.600 -0.053 0.000 2.535 149 M HA 0.194 4.675 4.480 0.001 0.000 0.314 149 M C -0.214 176.073 176.300 -0.022 0.000 1.153 149 M CA -0.723 54.545 55.300 -0.053 0.000 0.924 149 M CB 2.290 34.848 32.600 -0.071 0.000 1.710 149 M HN 0.046 nan 8.290 nan 0.000 0.451 150 S N 0.248 115.939 115.700 -0.015 0.000 2.616 150 S HA 0.270 4.741 4.470 0.001 0.000 0.277 150 S C 1.032 175.637 174.600 0.008 0.000 1.234 150 S CA -0.234 57.965 58.200 -0.003 0.000 1.028 150 S CB 1.350 64.548 63.200 -0.003 0.000 0.988 150 S HN 0.832 nan 8.310 nan 0.000 0.522 151 S N 1.574 117.281 115.700 0.012 0.000 2.423 151 S HA -0.194 4.277 4.470 0.001 0.000 0.238 151 S C 1.662 176.276 174.600 0.023 0.000 1.028 151 S CA 1.362 59.573 58.200 0.019 0.000 1.000 151 S CB -1.314 61.895 63.200 0.016 0.000 0.797 151 S HN 1.226 nan 8.310 nan 0.000 0.487 152 S N 0.499 116.210 115.700 0.019 0.000 2.650 152 S HA 0.220 4.691 4.470 0.001 0.000 0.219 152 S C 1.073 175.690 174.600 0.029 0.000 0.960 152 S CA 0.065 58.278 58.200 0.022 0.000 0.925 152 S CB -0.208 63.001 63.200 0.016 0.000 0.775 152 S HN 0.730 nan 8.310 nan 0.000 0.525 153 E N 0.269 120.489 120.200 0.033 0.000 2.414 153 E HA 0.131 4.482 4.350 0.001 0.000 0.208 153 E C 1.582 178.236 176.600 0.090 0.000 0.820 153 E CA 0.272 56.700 56.400 0.047 0.000 1.143 153 E CB 0.092 29.802 29.700 0.017 0.000 1.150 153 E HN 0.296 nan 8.360 nan 0.000 0.540 154 V N 1.673 121.637 119.914 0.084 0.000 2.252 154 V HA -0.286 3.834 4.120 0.001 0.000 0.249 154 V C 2.389 178.570 176.094 0.144 0.000 1.056 154 V CA 2.349 64.728 62.300 0.133 0.000 1.022 154 V CB -1.269 30.609 31.823 0.092 0.000 0.641 154 V HN 0.420 nan 8.190 nan 0.000 0.445 155 G N 0.708 109.560 108.800 0.087 0.000 2.586 155 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 155 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 155 G C -0.118 174.822 174.900 0.066 0.000 1.216 155 G CA 1.488 46.625 45.100 0.062 0.000 0.786 155 G HN 0.524 nan 8.290 nan 0.000 0.583 156 P HA -0.143 nan 4.420 nan 0.000 0.216 156 P C 1.610 178.976 177.300 0.112 0.000 1.153 156 P CA 0.992 64.139 63.100 0.077 0.000 0.858 156 P CB -0.121 31.626 31.700 0.079 0.000 0.789 157 F N 0.296 120.249 119.950 0.005 0.000 2.060 157 F HA -0.173 4.355 4.527 0.001 0.000 0.295 157 F C 2.008 177.811 175.800 0.005 0.000 1.120 157 F CA 1.338 59.340 58.000 0.005 0.000 1.205 157 F CB -1.102 37.901 39.000 0.005 0.000 0.986 157 F HN -0.317 nan 8.300 nan 0.000 0.470 158 V N -0.059 119.758 119.914 -0.163 0.000 2.380 158 V HA -0.324 3.797 4.120 0.001 0.000 0.251 158 V C 2.488 178.462 176.094 -0.201 0.000 1.063 158 V CA 2.172 64.319 62.300 -0.256 0.000 1.055 158 V CB -1.162 30.626 31.823 -0.058 0.000 0.657 158 V HN 0.406 nan 8.190 nan 0.000 0.455 159 S N -0.690 114.947 115.700 -0.104 0.000 2.423 159 S HA -0.188 4.283 4.470 0.001 0.000 0.231 159 S C 1.980 176.524 174.600 -0.093 0.000 1.014 159 S CA 1.457 59.613 58.200 -0.072 0.000 0.965 159 S CB -0.246 62.938 63.200 -0.026 0.000 0.785 159 S HN 0.532 nan 8.310 nan 0.000 0.495 160 K N 1.973 122.295 120.400 -0.130 0.000 2.057 160 K HA 0.105 4.425 4.320 0.001 0.000 0.206 160 K C 1.687 178.190 176.600 -0.161 0.000 1.050 160 K CA 1.143 57.361 56.287 -0.116 0.000 0.935 160 K CB -0.494 31.953 32.500 -0.088 0.000 0.715 160 K HN 0.332 nan 8.250 nan 0.000 0.439 161 I N 0.163 120.566 120.570 -0.279 0.000 2.142 161 I HA -0.270 3.901 4.170 0.001 0.000 0.240 161 I C 2.599 178.635 176.117 -0.135 0.000 1.078 161 I CA 1.357 62.513 61.300 -0.240 0.000 1.343 161 I CB -0.320 37.484 38.000 -0.327 0.000 1.046 161 I HN 0.212 nan 8.210 nan 0.000 0.405 162 R N 1.111 121.538 120.500 -0.120 0.000 2.139 162 R HA -0.214 4.127 4.340 0.001 0.000 0.243 162 R C 2.275 178.543 176.300 -0.053 0.000 1.145 162 R CA 1.666 57.723 56.100 -0.072 0.000 0.976 162 R CB -0.191 30.073 30.300 -0.060 0.000 0.866 162 R HN 0.413 nan 8.270 nan 0.000 0.449 163 A N -0.143 122.643 122.820 -0.057 0.000 1.897 163 A HA -0.052 4.269 4.320 0.001 0.000 0.215 163 A C 2.186 179.751 177.584 -0.032 0.000 1.181 163 A CA 1.318 53.332 52.037 -0.038 0.000 0.620 163 A CB -0.275 18.705 19.000 -0.033 0.000 0.821 163 A HN 0.203 nan 8.150 nan 0.000 0.443 164 V N 0.419 120.308 119.914 -0.042 0.000 2.307 164 V HA -0.237 3.884 4.120 0.001 0.000 0.245 164 V C 2.390 178.469 176.094 -0.024 0.000 1.045 164 V CA 1.831 64.112 62.300 -0.031 0.000 1.024 164 V CB -0.842 30.958 31.823 -0.038 0.000 0.651 164 V HN 0.544 nan 8.190 nan 0.000 0.449 165 I N 0.979 121.530 120.570 -0.030 0.000 2.264 165 I HA -0.262 3.909 4.170 0.001 0.000 0.248 165 I C 2.407 178.518 176.117 -0.010 0.000 1.111 165 I CA 2.040 63.330 61.300 -0.017 0.000 1.382 165 I CB -0.502 37.486 38.000 -0.021 0.000 1.060 165 I HN 0.405 nan 8.210 nan 0.000 0.418 166 N N 0.734 119.425 118.700 -0.015 0.000 2.331 166 N HA -0.168 4.573 4.740 0.001 0.000 0.180 166 N C 1.443 176.949 175.510 -0.007 0.000 1.019 166 N CA 1.083 54.127 53.050 -0.011 0.000 0.881 166 N CB 0.003 38.482 38.487 -0.014 0.000 0.972 166 N HN 0.187 nan 8.380 nan 0.000 0.435 167 D N 0.104 120.499 120.400 -0.008 0.000 2.144 167 D HA -0.059 4.582 4.640 0.001 0.000 0.200 167 D C 1.876 178.177 176.300 0.001 0.000 0.978 167 D CA 0.689 54.686 54.000 -0.004 0.000 0.833 167 D CB -0.033 40.765 40.800 -0.004 0.000 0.961 167 D HN 0.393 nan 8.370 nan 0.000 0.470 168 I N 1.243 121.815 120.570 0.003 0.000 2.286 168 I HA -0.245 3.926 4.170 0.001 0.000 0.248 168 I C 2.476 178.601 176.117 0.013 0.000 1.115 168 I CA 0.848 62.155 61.300 0.011 0.000 1.392 168 I CB -0.175 37.835 38.000 0.016 0.000 1.065 168 I HN -0.087 nan 8.210 nan 0.000 0.418 169 A N 0.671 123.496 122.820 0.009 0.000 1.972 169 A HA -0.161 4.160 4.320 0.001 0.000 0.219 169 A C 1.776 179.363 177.584 0.004 0.000 1.169 169 A CA 1.515 53.557 52.037 0.008 0.000 0.635 169 A CB -0.496 18.505 19.000 0.003 0.000 0.810 169 A HN 0.436 nan 8.150 nan 0.000 0.446 170 N N 0.070 118.771 118.700 0.002 0.000 2.313 170 N HA 0.166 4.907 4.740 0.001 0.000 0.207 170 N C -0.271 175.240 175.510 0.001 0.000 1.141 170 N CA 0.018 53.067 53.050 -0.000 0.000 0.830 170 N CB 0.000 38.486 38.487 -0.002 0.000 1.008 170 N HN 0.431 nan 8.380 nan 0.000 0.481 171 L N 1.474 122.700 121.223 0.005 0.000 2.485 171 L HA 0.050 4.391 4.340 0.001 0.000 0.275 171 L C -0.995 175.877 176.870 0.003 0.000 1.207 171 L CA -1.043 53.801 54.840 0.007 0.000 0.855 171 L CB 0.531 42.598 42.059 0.014 0.000 1.114 171 L HN -0.135 nan 8.230 nan 0.000 0.485 172 P HA -0.077 nan 4.420 nan 0.000 0.230 172 P C -0.296 177.000 177.300 -0.008 0.000 1.158 172 P CA 0.610 63.707 63.100 -0.004 0.000 0.769 172 P CB 0.106 31.806 31.700 -0.001 0.000 0.807 173 V N -6.889 113.026 119.914 0.001 0.000 3.113 173 V HA 0.678 4.799 4.120 0.001 0.000 0.316 173 V C -2.950 173.149 176.094 0.008 0.000 1.125 173 V CA -3.449 58.853 62.300 0.002 0.000 1.026 173 V CB 1.208 33.044 31.823 0.023 0.000 1.080 173 V HN -0.364 nan 8.190 nan 0.000 0.444 174 P HA 0.265 nan 4.420 nan 0.000 0.265 174 P C -0.344 177.018 177.300 0.104 0.000 1.193 174 P CA 0.535 63.648 63.100 0.023 0.000 0.765 174 P CB 0.278 31.959 31.700 -0.032 0.000 0.823 175 T N 1.094 115.707 114.554 0.098 0.000 2.861 175 T HA 0.718 5.069 4.350 0.001 0.000 0.287 175 T C -0.516 174.258 174.700 0.125 0.000 1.003 175 T CA -0.748 61.414 62.100 0.103 0.000 0.977 175 T CB 0.783 69.693 68.868 0.070 0.000 0.996 175 T HN 0.036 nan 8.240 nan 0.000 0.448 176 I N 1.632 122.275 120.570 0.123 0.000 2.509 176 I HA 0.649 4.819 4.170 0.001 0.000 0.293 176 I C 0.026 176.210 176.117 0.111 0.000 1.020 176 I CA -1.550 59.818 61.300 0.113 0.000 1.088 176 I CB 1.324 39.378 38.000 0.089 0.000 1.267 176 I HN 0.994 nan 8.210 nan 0.000 0.430 177 A N 4.683 127.559 122.820 0.093 0.000 2.256 177 A HA 0.779 5.099 4.320 0.001 0.000 0.317 177 A C 0.167 177.772 177.584 0.035 0.000 1.318 177 A CA -0.554 51.545 52.037 0.104 0.000 0.894 177 A CB 0.529 19.561 19.000 0.053 0.000 1.165 177 A HN 0.850 nan 8.150 nan 0.000 0.525 178 A N 3.710 126.609 122.820 0.132 0.000 2.310 178 A HA 0.596 4.917 4.320 0.001 0.000 0.300 178 A C -0.175 177.414 177.584 0.009 0.000 1.269 178 A CA -0.191 51.908 52.037 0.103 0.000 0.909 178 A CB -0.416 18.726 19.000 0.237 0.000 1.144 178 A HN 0.744 nan 8.150 nan 0.000 0.540 179 I N 2.937 123.399 120.570 -0.180 0.000 2.347 179 I HA 0.212 4.383 4.170 0.001 0.000 0.283 179 I C -0.407 175.667 176.117 -0.072 0.000 1.058 179 I CA -0.196 60.907 61.300 -0.329 0.000 1.202 179 I CB 1.183 38.874 38.000 -0.515 0.000 1.386 179 I HN 0.537 nan 8.210 nan 0.000 0.475 180 D N 5.428 125.863 120.400 0.059 0.000 2.559 180 D HA 0.355 4.996 4.640 0.001 0.000 0.234 180 D C 0.556 176.901 176.300 0.075 0.000 1.226 180 D CA 0.228 54.268 54.000 0.067 0.000 0.830 180 D CB 1.400 42.254 40.800 0.091 0.000 1.028 180 D HN 0.758 nan 8.370 nan 0.000 0.492 181 G N -0.003 108.845 108.800 0.081 0.000 2.427 181 G HA2 0.243 4.204 3.960 0.001 0.000 0.306 181 G HA3 0.243 4.204 3.960 0.001 0.000 0.306 181 G C -1.566 173.392 174.900 0.097 0.000 1.280 181 G CA -0.888 44.265 45.100 0.089 0.000 0.837 181 G HN 0.071 nan 8.290 nan 0.000 0.482 182 L N 1.152 122.432 121.223 0.094 0.000 2.559 182 L HA 0.546 4.886 4.340 0.001 0.000 0.274 182 L C 0.636 177.597 176.870 0.152 0.000 1.205 182 L CA 0.558 55.450 54.840 0.087 0.000 0.907 182 L CB 0.448 42.544 42.059 0.061 0.000 1.153 182 L HN 1.204 nan 8.230 nan 0.000 0.490 183 A N 7.447 130.333 122.820 0.110 0.000 2.483 183 A HA 0.653 4.974 4.320 0.001 0.000 0.308 183 A C -0.980 176.657 177.584 0.088 0.000 1.291 183 A CA -0.523 51.608 52.037 0.157 0.000 0.774 183 A CB 0.153 19.183 19.000 0.048 0.000 1.134 183 A HN 0.667 nan 8.150 nan 0.000 0.471 184 L N 1.915 123.191 121.223 0.088 0.000 2.354 184 L HA 0.725 5.066 4.340 0.001 0.000 0.269 184 L C 1.336 178.237 176.870 0.050 0.000 1.005 184 L CA -0.137 54.735 54.840 0.053 0.000 0.819 184 L CB 1.877 43.961 42.059 0.041 0.000 1.311 184 L HN 1.034 nan 8.230 nan 0.000 0.423 185 G N 1.709 110.530 108.800 0.035 0.000 2.672 185 G HA2 -0.371 3.590 3.960 0.001 0.000 0.324 185 G HA3 -0.371 3.590 3.960 0.001 0.000 0.324 185 G C 0.971 175.889 174.900 0.029 0.000 1.286 185 G CA 0.585 45.702 45.100 0.027 0.000 1.004 185 G HN 1.013 nan 8.290 nan 0.000 0.548 186 G N 0.319 109.130 108.800 0.018 0.000 2.507 186 G HA2 0.082 4.043 3.960 0.001 0.000 0.221 186 G HA3 0.082 4.043 3.960 0.001 0.000 0.221 186 G C 1.874 176.799 174.900 0.042 0.000 1.119 186 G CA 2.173 47.279 45.100 0.009 0.000 0.751 186 G HN 1.746 nan 8.290 nan 0.000 0.574 187 G N 0.764 109.606 108.800 0.070 0.000 2.433 187 G HA2 -0.123 3.838 3.960 0.001 0.000 0.216 187 G HA3 -0.123 3.838 3.960 0.001 0.000 0.216 187 G C 1.705 176.751 174.900 0.243 0.000 1.186 187 G CA 1.038 46.233 45.100 0.160 0.000 0.779 187 G HN 0.446 nan 8.290 nan 0.000 0.543 188 L N 0.640 121.946 121.223 0.138 0.000 2.141 188 L HA 0.124 4.465 4.340 0.001 0.000 0.209 188 L C 2.412 179.317 176.870 0.058 0.000 1.094 188 L CA 1.911 56.794 54.840 0.073 0.000 0.763 188 L CB -0.633 41.443 42.059 0.029 0.000 0.908 188 L HN 0.349 nan 8.230 nan 0.000 0.437 189 E N -0.628 119.604 120.200 0.053 0.000 2.152 189 E HA -0.203 4.148 4.350 0.001 0.000 0.192 189 E C 2.225 178.854 176.600 0.049 0.000 0.983 189 E CA 1.155 57.574 56.400 0.032 0.000 0.818 189 E CB -0.189 29.519 29.700 0.013 0.000 0.758 189 E HN 0.577 nan 8.360 nan 0.000 0.467 190 L N 0.282 121.557 121.223 0.087 0.000 2.083 190 L HA -0.147 4.194 4.340 0.001 0.000 0.209 190 L C 2.261 179.211 176.870 0.133 0.000 1.083 190 L CA 1.391 56.292 54.840 0.101 0.000 0.752 190 L CB -0.158 41.972 42.059 0.118 0.000 0.899 190 L HN 0.095 nan 8.230 nan 0.000 0.433 191 A N -0.180 122.738 122.820 0.164 0.000 1.930 191 A HA -0.133 4.188 4.320 0.001 0.000 0.217 191 A C 2.139 179.746 177.584 0.038 0.000 1.175 191 A CA 1.458 53.551 52.037 0.092 0.000 0.627 191 A CB -0.770 18.206 19.000 -0.040 0.000 0.815 191 A HN 0.492 nan 8.150 nan 0.000 0.443 192 L N -0.719 120.519 121.223 0.026 0.000 2.191 192 L HA -0.163 4.178 4.340 0.001 0.000 0.212 192 L C 2.823 179.702 176.870 0.016 0.000 1.103 192 L CA 0.850 55.696 54.840 0.009 0.000 0.769 192 L CB -0.351 41.708 42.059 0.000 0.000 0.908 192 L HN 0.426 nan 8.230 nan 0.000 0.438 193 A N -1.422 121.414 122.820 0.027 0.000 2.168 193 A HA -0.028 4.293 4.320 0.001 0.000 0.215 193 A C 1.161 178.763 177.584 0.031 0.000 1.152 193 A CA 0.162 52.213 52.037 0.024 0.000 0.716 193 A CB -0.665 18.349 19.000 0.023 0.000 0.794 193 A HN 0.429 nan 8.150 nan 0.000 0.465 194 C N -0.118 119.208 119.300 0.043 0.000 2.422 194 C HA 0.303 4.764 4.460 0.001 0.000 0.364 194 C C 1.333 176.347 174.990 0.041 0.000 1.251 194 C CA -0.539 58.511 59.018 0.052 0.000 2.441 194 C CB 0.723 28.506 27.740 0.072 0.000 2.393 194 C HN 0.595 nan 8.230 nan 0.000 0.606 195 D N 0.409 120.839 120.400 0.049 0.000 2.123 195 D HA 0.064 4.705 4.640 0.001 0.000 0.200 195 D C 0.431 176.765 176.300 0.057 0.000 0.976 195 D CA 1.427 55.453 54.000 0.042 0.000 0.831 195 D CB 0.115 40.938 40.800 0.038 0.000 0.974 195 D HN 0.327 nan 8.370 nan 0.000 0.469 196 I N 0.410 121.033 120.570 0.089 0.000 2.608 196 I HA 0.362 4.533 4.170 0.001 0.000 0.295 196 I C -0.038 176.127 176.117 0.079 0.000 1.049 196 I CA -0.611 60.753 61.300 0.106 0.000 1.063 196 I CB 2.201 40.312 38.000 0.185 0.000 1.248 196 I HN -0.329 nan 8.210 nan 0.000 0.424 197 R N 3.618 124.151 120.500 0.055 0.000 2.480 197 R HA 0.688 5.028 4.340 0.001 0.000 0.306 197 R C -0.939 175.383 176.300 0.037 0.000 0.958 197 R CA -0.645 55.462 56.100 0.012 0.000 0.861 197 R CB 2.517 32.795 30.300 -0.036 0.000 1.171 197 R HN 0.550 nan 8.270 nan 0.000 0.445 198 V N -0.080 119.847 119.914 0.022 0.000 2.531 198 V HA 0.980 5.101 4.120 0.001 0.000 0.301 198 V C -0.647 175.435 176.094 -0.020 0.000 1.034 198 V CA -0.649 61.679 62.300 0.047 0.000 0.865 198 V CB 1.571 33.426 31.823 0.054 0.000 0.995 198 V HN 0.854 nan 8.190 nan 0.000 0.424 199 A N 3.835 126.644 122.820 -0.017 0.000 2.527 199 A HA 1.041 5.362 4.320 0.001 0.000 0.293 199 A C -0.087 177.488 177.584 -0.015 0.000 1.117 199 A CA -0.483 51.527 52.037 -0.044 0.000 0.723 199 A CB 1.765 20.715 19.000 -0.083 0.000 1.313 199 A HN 2.298 nan 8.150 nan 0.000 0.411 200 A N 0.377 123.189 122.820 -0.014 0.000 2.309 200 A HA 0.538 4.859 4.320 0.001 0.000 0.298 200 A C 1.303 178.884 177.584 -0.006 0.000 1.165 200 A CA 0.264 52.301 52.037 -0.001 0.000 0.821 200 A CB 0.053 19.059 19.000 0.009 0.000 1.102 200 A HN 2.009 nan 8.150 nan 0.000 0.500 201 S N 1.445 117.144 115.700 -0.002 0.000 2.462 201 S HA -0.208 4.263 4.470 0.001 0.000 0.243 201 S C 1.538 176.136 174.600 -0.003 0.000 1.003 201 S CA 1.813 60.010 58.200 -0.004 0.000 0.970 201 S CB -0.592 62.608 63.200 -0.001 0.000 0.762 201 S HN 1.447 nan 8.310 nan 0.000 0.510 202 S N 1.015 116.715 115.700 0.000 0.000 2.524 202 S HA 0.563 5.034 4.470 0.001 0.000 0.216 202 S C 0.778 175.379 174.600 0.003 0.000 0.987 202 S CA -0.038 58.164 58.200 0.003 0.000 0.909 202 S CB -0.390 62.814 63.200 0.007 0.000 0.781 202 S HN 0.766 nan 8.310 nan 0.000 0.521 203 A N 2.537 125.355 122.820 -0.003 0.000 2.477 203 A HA 0.498 4.819 4.320 0.001 0.000 0.246 203 A C 0.237 177.815 177.584 -0.010 0.000 1.078 203 A CA -0.240 51.794 52.037 -0.006 0.000 0.770 203 A CB 0.275 19.261 19.000 -0.024 0.000 1.011 203 A HN 0.295 nan 8.150 nan 0.000 0.494 204 K N 1.763 122.162 120.400 -0.001 0.000 2.156 204 K HA 0.729 5.050 4.320 0.001 0.000 0.250 204 K C -0.312 176.286 176.600 -0.003 0.000 0.955 204 K CA -0.165 56.122 56.287 -0.001 0.000 0.855 204 K CB 1.669 34.174 32.500 0.009 0.000 1.101 204 K HN 0.925 nan 8.250 nan 0.000 0.434 205 M N -1.681 117.914 119.600 -0.007 0.000 2.490 205 M HA 0.719 5.200 4.480 0.001 0.000 0.286 205 M C -0.590 175.707 176.300 -0.004 0.000 1.185 205 M CA -0.832 54.463 55.300 -0.008 0.000 0.912 205 M CB 2.421 34.999 32.600 -0.036 0.000 1.744 205 M HN 0.627 nan 8.290 nan 0.000 0.494 206 G N 1.386 110.188 108.800 0.003 0.000 2.322 206 G HA2 0.516 4.476 3.960 0.001 0.000 0.295 206 G HA3 0.516 4.476 3.960 0.001 0.000 0.295 206 G C -2.496 172.409 174.900 0.009 0.000 1.369 206 G CA -1.122 43.979 45.100 0.002 0.000 0.821 206 G HN 0.812 nan 8.290 nan 0.000 0.536 207 L N 1.547 122.773 121.223 0.006 0.000 2.353 207 L HA 0.418 4.759 4.340 0.001 0.000 0.270 207 L C 1.089 177.970 176.870 0.018 0.000 1.003 207 L CA -0.923 53.923 54.840 0.010 0.000 0.862 207 L CB 1.754 43.813 42.059 -0.000 0.000 1.221 207 L HN 0.651 nan 8.230 nan 0.000 0.430 208 V N -1.387 118.541 119.914 0.023 0.000 3.542 208 V HA 0.150 4.270 4.120 0.001 0.000 0.296 208 V C 1.470 177.583 176.094 0.033 0.000 1.364 208 V CA 0.216 62.533 62.300 0.029 0.000 1.118 208 V CB 0.121 31.959 31.823 0.026 0.000 0.972 208 V HN 0.659 nan 8.190 nan 0.000 0.430 209 E N 2.573 122.793 120.200 0.033 0.000 2.108 209 E HA -0.238 4.113 4.350 0.001 0.000 0.203 209 E C 2.418 179.043 176.600 0.042 0.000 1.022 209 E CA 2.826 59.248 56.400 0.036 0.000 0.823 209 E CB -0.969 28.752 29.700 0.034 0.000 0.744 209 E HN 0.914 nan 8.360 nan 0.000 0.456 210 T N -0.946 113.641 114.554 0.054 0.000 2.822 210 T HA -0.218 4.133 4.350 0.001 0.000 0.270 210 T C 1.697 176.423 174.700 0.044 0.000 1.064 210 T CA 1.499 63.636 62.100 0.061 0.000 1.131 210 T CB -0.182 68.745 68.868 0.097 0.000 0.858 210 T HN 0.071 nan 8.240 nan 0.000 0.483 211 K N 0.455 120.878 120.400 0.040 0.000 2.211 211 K HA 0.177 4.498 4.320 0.001 0.000 0.203 211 K C 1.848 178.463 176.600 0.026 0.000 1.050 211 K CA 0.854 57.159 56.287 0.030 0.000 0.945 211 K CB -0.192 32.326 32.500 0.029 0.000 0.732 211 K HN 0.382 nan 8.250 nan 0.000 0.451 212 L N -0.327 120.912 121.223 0.028 0.000 2.607 212 L HA 0.168 4.509 4.340 0.001 0.000 0.228 212 L C 0.379 177.264 176.870 0.025 0.000 1.123 212 L CA 0.021 54.877 54.840 0.026 0.000 0.890 212 L CB 0.331 42.407 42.059 0.028 0.000 1.103 212 L HN 0.152 nan 8.230 nan 0.000 0.468 213 A N 0.620 123.455 122.820 0.026 0.000 3.061 213 A HA -0.157 4.164 4.320 0.001 0.000 0.244 213 A C 0.323 177.924 177.584 0.028 0.000 1.357 213 A CA 1.159 53.210 52.037 0.024 0.000 0.889 213 A CB -2.286 16.725 19.000 0.019 0.000 1.092 213 A HN 0.355 nan 8.150 nan 0.000 0.694 214 I N -2.744 117.846 120.570 0.033 0.000 3.516 214 I HA 0.940 5.111 4.170 0.001 0.000 0.307 214 I C -0.080 176.061 176.117 0.040 0.000 1.157 214 I CA -1.034 60.287 61.300 0.035 0.000 0.983 214 I CB 1.557 39.578 38.000 0.034 0.000 1.351 214 I HN 0.801 nan 8.210 nan 0.000 0.484 215 I N -1.663 118.929 120.570 0.036 0.000 3.042 215 I HA 0.683 4.853 4.170 0.001 0.000 0.310 215 I C -2.871 173.261 176.117 0.024 0.000 1.117 215 I CA -2.360 58.962 61.300 0.037 0.000 1.003 215 I CB 1.946 39.971 38.000 0.041 0.000 1.228 215 I HN 0.230 nan 8.210 nan 0.000 0.443 216 P HA 0.099 nan 4.420 nan 0.000 0.258 216 P C 0.433 177.732 177.300 -0.001 0.000 1.172 216 P CA 0.402 63.505 63.100 0.006 0.000 0.762 216 P CB 0.556 32.255 31.700 -0.002 0.000 0.764 217 G N 2.552 111.347 108.800 -0.008 0.000 3.324 217 G HA2 0.185 4.146 3.960 0.001 0.000 0.251 217 G HA3 0.185 4.146 3.960 0.001 0.000 0.251 217 G C 1.040 175.916 174.900 -0.040 0.000 1.072 217 G CA 0.067 45.154 45.100 -0.021 0.000 0.787 217 G HN 0.598 nan 8.290 nan 0.000 0.537 218 G N -0.504 108.276 108.800 -0.034 0.000 3.337 218 G HA2 0.420 4.381 3.960 0.001 0.000 0.246 218 G HA3 0.420 4.381 3.960 0.001 0.000 0.246 218 G C 1.067 175.951 174.900 -0.027 0.000 1.131 218 G CA 0.228 45.304 45.100 -0.041 0.000 0.773 218 G HN 1.202 nan 8.290 nan 0.000 0.544 219 G N -1.032 107.755 108.800 -0.022 0.000 2.179 219 G HA2 -0.143 3.818 3.960 0.001 0.000 0.220 219 G HA3 -0.143 3.818 3.960 0.001 0.000 0.220 219 G C 1.330 176.220 174.900 -0.016 0.000 0.990 219 G CA 0.415 45.505 45.100 -0.018 0.000 0.646 219 G HN 0.929 nan 8.290 nan 0.000 0.517 220 G N 0.672 109.463 108.800 -0.015 0.000 2.442 220 G HA2 -0.018 3.943 3.960 0.001 0.000 0.219 220 G HA3 -0.018 3.943 3.960 0.001 0.000 0.219 220 G C 1.923 176.808 174.900 -0.025 0.000 1.141 220 G CA 2.529 47.618 45.100 -0.017 0.000 0.763 220 G HN 1.536 nan 8.290 nan 0.000 0.554 221 T N -2.349 112.192 114.554 -0.022 0.000 3.007 221 T HA 0.008 4.358 4.350 0.001 0.000 0.270 221 T C 2.095 176.778 174.700 -0.029 0.000 1.107 221 T CA 1.401 63.484 62.100 -0.028 0.000 1.118 221 T CB 0.030 68.889 68.868 -0.015 0.000 0.889 221 T HN 0.231 nan 8.240 nan 0.000 0.506 222 Q N 0.662 120.448 119.800 -0.024 0.000 2.387 222 Q HA 0.295 4.636 4.340 0.001 0.000 0.212 222 Q C 2.520 178.505 176.000 -0.024 0.000 0.925 222 Q CA 0.583 56.373 55.803 -0.022 0.000 0.901 222 Q CB -0.040 28.688 28.738 -0.016 0.000 1.020 222 Q HN 0.539 nan 8.270 nan 0.000 0.545 223 R N 0.202 120.689 120.500 -0.022 0.000 2.161 223 R HA 0.060 4.401 4.340 0.001 0.000 0.213 223 R C 2.148 178.431 176.300 -0.027 0.000 1.055 223 R CA 0.305 56.393 56.100 -0.021 0.000 0.996 223 R CB -0.096 30.196 30.300 -0.014 0.000 0.901 223 R HN 0.064 nan 8.270 nan 0.000 0.456 224 L N 1.774 122.977 121.223 -0.034 0.000 2.056 224 L HA -0.013 4.328 4.340 0.001 0.000 0.207 224 L C -1.076 175.764 176.870 -0.050 0.000 1.078 224 L CA 1.751 56.565 54.840 -0.043 0.000 0.749 224 L CB -0.672 41.357 42.059 -0.051 0.000 0.901 224 L HN -0.003 nan 8.230 nan 0.000 0.433 225 P HA -0.084 nan 4.420 nan 0.000 0.220 225 P C 1.385 178.660 177.300 -0.042 0.000 1.152 225 P CA 1.352 64.419 63.100 -0.055 0.000 0.812 225 P CB -0.016 31.649 31.700 -0.058 0.000 0.792 226 R N -0.404 120.076 120.500 -0.034 0.000 2.115 226 R HA 0.043 4.384 4.340 0.001 0.000 0.230 226 R C 2.198 178.481 176.300 -0.028 0.000 1.111 226 R CA 1.429 57.513 56.100 -0.028 0.000 0.976 226 R CB -0.781 29.505 30.300 -0.023 0.000 0.870 226 R HN 0.154 nan 8.270 nan 0.000 0.445 227 A N 1.218 124.020 122.820 -0.030 0.000 1.903 227 A HA -0.001 4.320 4.320 0.001 0.000 0.213 227 A C 1.917 179.481 177.584 -0.034 0.000 1.185 227 A CA 0.884 52.903 52.037 -0.030 0.000 0.628 227 A CB -0.100 18.883 19.000 -0.029 0.000 0.830 227 A HN 0.414 nan 8.150 nan 0.000 0.446 228 I N -4.941 115.607 120.570 -0.038 0.000 4.081 228 I HA 0.559 4.730 4.170 0.001 0.000 0.333 228 I C 0.629 176.722 176.117 -0.040 0.000 1.413 228 I CA 0.087 61.364 61.300 -0.039 0.000 1.110 228 I CB 0.135 38.110 38.000 -0.042 0.000 1.082 228 I HN 0.397 nan 8.210 nan 0.000 0.402 229 G N 2.125 110.901 108.800 -0.040 0.000 2.719 229 G HA2 -0.248 3.713 3.960 0.001 0.000 0.686 229 G HA3 -0.248 3.713 3.960 0.001 0.000 0.686 229 G C -0.043 174.826 174.900 -0.050 0.000 1.201 229 G CA 0.032 45.109 45.100 -0.039 0.000 0.768 229 G HN 0.336 nan 8.290 nan 0.000 0.629 230 M N 1.536 121.108 119.600 -0.048 0.000 2.073 230 M HA -0.104 4.377 4.480 0.001 0.000 0.258 230 M C 2.715 178.966 176.300 -0.081 0.000 1.070 230 M CA 3.160 58.422 55.300 -0.063 0.000 1.103 230 M CB -0.390 32.184 32.600 -0.045 0.000 1.321 230 M HN 0.914 nan 8.290 nan 0.000 0.405 231 S N 0.387 116.053 115.700 -0.057 0.000 2.353 231 S HA -0.156 4.315 4.470 0.001 0.000 0.222 231 S C 1.752 176.309 174.600 -0.072 0.000 1.035 231 S CA 1.700 59.868 58.200 -0.054 0.000 1.025 231 S CB -0.480 62.704 63.200 -0.025 0.000 0.902 231 S HN 0.554 nan 8.310 nan 0.000 0.440 232 L N 1.041 122.227 121.223 -0.061 0.000 2.017 232 L HA -0.076 4.265 4.340 0.001 0.000 0.208 232 L C 2.926 179.740 176.870 -0.094 0.000 1.073 232 L CA 1.217 56.020 54.840 -0.061 0.000 0.745 232 L CB -0.815 41.217 42.059 -0.046 0.000 0.894 232 L HN 0.389 nan 8.230 nan 0.000 0.432 233 A N 0.296 123.054 122.820 -0.103 0.000 1.927 233 A HA -0.281 4.040 4.320 0.001 0.000 0.220 233 A C 2.340 179.793 177.584 -0.219 0.000 1.185 233 A CA 2.129 54.090 52.037 -0.128 0.000 0.639 233 A CB -0.472 18.462 19.000 -0.111 0.000 0.820 233 A HN 0.357 nan 8.150 nan 0.000 0.451 234 K N -0.964 119.255 120.400 -0.302 0.000 2.097 234 K HA -0.154 4.166 4.320 0.001 0.000 0.205 234 K C 2.155 178.393 176.600 -0.604 0.000 1.050 234 K CA 1.446 57.348 56.287 -0.642 0.000 0.938 234 K CB -0.117 32.002 32.500 -0.635 0.000 0.718 234 K HN 0.709 nan 8.250 nan 0.000 0.442 235 E N 1.010 121.067 120.200 -0.238 0.000 2.072 235 E HA -0.151 4.200 4.350 0.001 0.000 0.191 235 E C 1.926 178.504 176.600 -0.036 0.000 0.985 235 E CA 0.750 57.115 56.400 -0.058 0.000 0.801 235 E CB 0.079 29.772 29.700 -0.013 0.000 0.750 235 E HN 0.204 nan 8.360 nan 0.000 0.452 236 L N 0.461 121.640 121.223 -0.073 0.000 2.141 236 L HA -0.154 4.187 4.340 0.001 0.000 0.209 236 L C 2.358 179.209 176.870 -0.031 0.000 1.094 236 L CA 0.805 55.620 54.840 -0.041 0.000 0.763 236 L CB -0.216 41.814 42.059 -0.049 0.000 0.908 236 L HN 0.253 nan 8.230 nan 0.000 0.437 237 I N -1.480 119.036 120.570 -0.090 0.000 2.400 237 I HA -0.206 3.964 4.170 0.001 0.000 0.248 237 I C 2.304 178.482 176.117 0.102 0.000 1.109 237 I CA 1.036 62.309 61.300 -0.044 0.000 1.425 237 I CB -0.187 37.738 38.000 -0.126 0.000 1.094 237 I HN 0.093 nan 8.210 nan 0.000 0.425 238 F N 0.988 120.938 119.950 0.001 0.000 2.102 238 F HA -0.243 4.284 4.527 0.001 0.000 0.298 238 F C 2.795 178.596 175.800 0.002 0.000 1.105 238 F CA 1.227 59.227 58.000 0.001 0.000 1.239 238 F CB -0.242 38.758 39.000 0.000 0.000 0.991 238 F HN 0.162 nan 8.300 nan 0.000 0.474 239 S N 0.221 116.041 115.700 0.201 0.000 2.593 239 S HA 0.317 4.787 4.470 0.001 0.000 0.217 239 S C 1.169 175.812 174.600 0.072 0.000 0.966 239 S CA 0.204 58.469 58.200 0.109 0.000 0.914 239 S CB 0.041 63.290 63.200 0.082 0.000 0.776 239 S HN 0.423 nan 8.310 nan 0.000 0.523 240 A N 0.913 123.776 122.820 0.070 0.000 2.745 240 A HA -0.244 4.077 4.320 0.001 0.000 0.296 240 A C 0.463 178.066 177.584 0.031 0.000 1.500 240 A CA 1.099 53.163 52.037 0.046 0.000 0.766 240 A CB -2.421 16.607 19.000 0.046 0.000 1.030 240 A HN 0.799 nan 8.150 nan 0.000 0.489 241 R N -0.251 120.264 120.500 0.026 0.000 2.490 241 R HA 0.557 4.898 4.340 0.001 0.000 0.278 241 R C -0.281 176.025 176.300 0.010 0.000 1.069 241 R CA -0.182 55.929 56.100 0.017 0.000 1.080 241 R CB 0.813 31.122 30.300 0.015 0.000 1.030 241 R HN 0.311 nan 8.270 nan 0.000 0.491 242 V N 5.760 125.679 119.914 0.009 0.000 2.547 242 V HA 0.415 4.535 4.120 0.001 0.000 0.299 242 V C 0.124 176.219 176.094 0.000 0.000 1.040 242 V CA -0.678 61.626 62.300 0.005 0.000 0.913 242 V CB 1.665 33.493 31.823 0.009 0.000 0.992 242 V HN 0.664 nan 8.190 nan 0.000 0.449 243 L N 2.821 124.041 121.223 -0.005 0.000 2.286 243 L HA 0.699 5.040 4.340 0.001 0.000 0.265 243 L C -0.744 176.119 176.870 -0.011 0.000 1.012 243 L CA -0.919 53.915 54.840 -0.009 0.000 0.818 243 L CB 2.164 44.214 42.059 -0.016 0.000 1.337 243 L HN 0.780 nan 8.230 nan 0.000 0.438 244 D N -0.967 119.426 120.400 -0.012 0.000 2.392 244 D HA 0.314 4.955 4.640 0.001 0.000 0.246 244 D C 0.983 177.271 176.300 -0.020 0.000 1.013 244 D CA -0.401 53.591 54.000 -0.013 0.000 0.993 244 D CB 1.280 42.076 40.800 -0.007 0.000 1.219 244 D HN 0.539 nan 8.370 nan 0.000 0.538 245 G N -0.085 108.702 108.800 -0.022 0.000 2.505 245 G HA2 -0.397 3.564 3.960 0.001 0.000 0.220 245 G HA3 -0.397 3.564 3.960 0.001 0.000 0.220 245 G C 1.411 176.298 174.900 -0.022 0.000 1.145 245 G CA 1.445 46.529 45.100 -0.026 0.000 0.761 245 G HN 0.554 nan 8.290 nan 0.000 0.571 246 K N 0.729 121.120 120.400 -0.015 0.000 2.009 246 K HA -0.095 4.226 4.320 0.001 0.000 0.210 246 K C 2.503 179.092 176.600 -0.017 0.000 1.049 246 K CA 1.879 58.158 56.287 -0.013 0.000 0.929 246 K CB -0.306 32.188 32.500 -0.009 0.000 0.714 246 K HN 0.493 nan 8.250 nan 0.000 0.440 247 E N -0.483 119.708 120.200 -0.016 0.000 2.072 247 E HA -0.148 4.203 4.350 0.001 0.000 0.191 247 E C 1.990 178.576 176.600 -0.024 0.000 0.985 247 E CA 0.975 57.364 56.400 -0.017 0.000 0.801 247 E CB -0.203 29.488 29.700 -0.014 0.000 0.750 247 E HN 0.433 nan 8.360 nan 0.000 0.452 248 A N 1.559 124.363 122.820 -0.028 0.000 2.019 248 A HA -0.217 4.104 4.320 0.001 0.000 0.219 248 A C 2.081 179.641 177.584 -0.040 0.000 1.164 248 A CA 1.643 53.659 52.037 -0.036 0.000 0.644 248 A CB -0.247 18.728 19.000 -0.042 0.000 0.805 248 A HN -0.009 nan 8.150 nan 0.000 0.449 249 K N 0.047 120.425 120.400 -0.037 0.000 2.076 249 K HA 0.187 4.508 4.320 0.001 0.000 0.204 249 K C 1.944 178.521 176.600 -0.039 0.000 1.051 249 K CA 1.384 57.645 56.287 -0.042 0.000 0.949 249 K CB -0.504 31.974 32.500 -0.035 0.000 0.726 249 K HN 0.269 nan 8.250 nan 0.000 0.443 250 A N 0.359 123.161 122.820 -0.030 0.000 1.969 250 A HA -0.061 4.259 4.320 0.001 0.000 0.218 250 A C 2.073 179.640 177.584 -0.028 0.000 1.169 250 A CA 1.644 53.666 52.037 -0.026 0.000 0.635 250 A CB -0.745 18.243 19.000 -0.020 0.000 0.810 250 A HN 0.244 nan 8.150 nan 0.000 0.445 251 V N -3.596 116.300 119.914 -0.030 0.000 3.306 251 V HA 0.434 4.555 4.120 0.001 0.000 0.264 251 V C 1.486 177.558 176.094 -0.036 0.000 1.149 251 V CA 1.054 63.335 62.300 -0.031 0.000 1.143 251 V CB -0.823 30.981 31.823 -0.031 0.000 0.767 251 V HN 1.502 nan 8.190 nan 0.000 0.476 252 G N 0.318 109.093 108.800 -0.041 0.000 2.141 252 G HA2 -0.274 3.687 3.960 0.001 0.000 0.242 252 G HA3 -0.274 3.687 3.960 0.001 0.000 0.242 252 G C 0.422 175.292 174.900 -0.049 0.000 0.982 252 G CA 0.446 45.517 45.100 -0.047 0.000 0.662 252 G HN 0.637 nan 8.290 nan 0.000 0.527 253 L N 0.845 122.040 121.223 -0.047 0.000 2.141 253 L HA 0.398 4.739 4.340 0.001 0.000 0.209 253 L C 1.527 178.365 176.870 -0.053 0.000 1.094 253 L CA 2.128 56.940 54.840 -0.048 0.000 0.763 253 L CB -0.074 41.958 42.059 -0.046 0.000 0.908 253 L HN 0.664 nan 8.230 nan 0.000 0.437 254 I N -5.972 114.562 120.570 -0.060 0.000 2.892 254 I HA 0.395 4.566 4.170 0.001 0.000 0.306 254 I C 0.449 176.506 176.117 -0.101 0.000 1.078 254 I CA -0.553 60.708 61.300 -0.065 0.000 1.032 254 I CB 1.875 39.841 38.000 -0.057 0.000 1.229 254 I HN -0.299 nan 8.210 nan 0.000 0.435 255 S N 0.385 115.999 115.700 -0.143 0.000 2.524 255 S HA 0.286 4.757 4.470 0.001 0.000 0.215 255 S C -0.073 174.115 174.600 -0.687 0.000 0.986 255 S CA 0.067 58.057 58.200 -0.350 0.000 0.911 255 S CB -0.228 62.765 63.200 -0.344 0.000 0.805 255 S HN 0.596 nan 8.310 nan 0.000 0.501 256 H N -0.135 118.923 119.070 -0.019 0.000 2.966 256 H HA 0.540 5.096 4.556 0.001 0.000 0.347 256 H C -1.463 173.849 175.328 -0.028 0.000 1.048 256 H CA -0.338 55.697 56.048 -0.022 0.000 1.295 256 H CB 1.562 31.310 29.762 -0.024 0.000 1.744 256 H HN 0.011 nan 8.280 nan 0.000 0.513 257 V N 5.149 125.106 119.914 0.073 0.000 2.789 257 V HA 0.615 4.735 4.120 0.001 0.000 0.311 257 V C -1.502 174.611 176.094 0.032 0.000 1.073 257 V CA -0.656 61.663 62.300 0.032 0.000 0.921 257 V CB 2.076 33.900 31.823 0.002 0.000 1.009 257 V HN 0.568 nan 8.190 nan 0.000 0.426 258 L N 3.353 124.587 121.223 0.019 0.000 2.491 258 L HA 0.799 5.140 4.340 0.001 0.000 0.254 258 L C -0.626 176.249 176.870 0.008 0.000 1.048 258 L CA -0.871 53.977 54.840 0.013 0.000 0.855 258 L CB 1.137 43.202 42.059 0.010 0.000 1.466 258 L HN 0.397 nan 8.230 nan 0.000 0.409 259 E N 0.860 121.064 120.200 0.007 0.000 2.373 259 E HA 0.238 4.589 4.350 0.001 0.000 0.267 259 E C -0.577 176.028 176.600 0.009 0.000 1.032 259 E CA -0.192 56.212 56.400 0.007 0.000 0.889 259 E CB 0.933 30.636 29.700 0.005 0.000 0.984 259 E HN 0.636 nan 8.360 nan 0.000 0.425 260 Q N 2.401 122.208 119.800 0.011 0.000 2.373 260 Q HA 0.056 4.397 4.340 0.001 0.000 0.255 260 Q C -0.502 175.507 176.000 0.015 0.000 0.980 260 Q CA -0.180 55.633 55.803 0.016 0.000 0.882 260 Q CB 0.490 29.238 28.738 0.017 0.000 1.249 260 Q HN 0.478 nan 8.270 nan 0.000 0.438 261 N N 0.632 119.344 118.700 0.020 0.000 2.478 261 N HA 0.079 4.820 4.740 0.001 0.000 0.275 261 N C 0.124 175.645 175.510 0.019 0.000 1.221 261 N CA -0.183 52.877 53.050 0.018 0.000 0.979 261 N CB 0.228 38.727 38.487 0.020 0.000 1.202 261 N HN 0.700 nan 8.380 nan 0.000 0.564 262 Q N -1.420 118.390 119.800 0.017 0.000 2.439 262 Q HA -0.059 4.281 4.340 0.001 0.000 0.211 262 Q C 0.133 176.145 176.000 0.019 0.000 0.978 262 Q CA 1.102 56.915 55.803 0.016 0.000 0.897 262 Q CB -0.177 28.569 28.738 0.013 0.000 0.956 262 Q HN 0.577 nan 8.270 nan 0.000 0.483 263 E N 0.579 120.794 120.200 0.025 0.000 2.447 263 E HA 0.049 4.400 4.350 0.001 0.000 0.195 263 E C 0.980 177.600 176.600 0.033 0.000 1.028 263 E CA 0.698 57.116 56.400 0.029 0.000 0.876 263 E CB 0.441 30.164 29.700 0.038 0.000 0.885 263 E HN 0.597 nan 8.360 nan 0.000 0.500 264 G N 3.390 112.210 108.800 0.034 0.000 2.249 264 G HA2 -0.257 3.704 3.960 0.001 0.000 0.273 264 G HA3 -0.257 3.704 3.960 0.001 0.000 0.273 264 G C 0.108 175.040 174.900 0.054 0.000 1.036 264 G CA 0.781 45.904 45.100 0.038 0.000 0.824 264 G HN 0.372 nan 8.290 nan 0.000 0.504 265 D N -1.897 118.545 120.400 0.070 0.000 2.760 265 D HA 0.509 5.150 4.640 0.001 0.000 0.314 265 D C 1.447 177.825 176.300 0.130 0.000 1.464 265 D CA 0.768 54.839 54.000 0.118 0.000 0.797 265 D CB -0.156 40.726 40.800 0.137 0.000 1.149 265 D HN 0.545 nan 8.370 nan 0.000 0.455 266 A N 0.818 123.683 122.820 0.075 0.000 1.902 266 A HA 0.150 4.471 4.320 0.001 0.000 0.217 266 A C 2.359 179.964 177.584 0.035 0.000 1.181 266 A CA 1.816 53.878 52.037 0.043 0.000 0.623 266 A CB -0.592 18.423 19.000 0.024 0.000 0.818 266 A HN 0.397 nan 8.150 nan 0.000 0.443 267 A N -1.198 121.656 122.820 0.056 0.000 1.877 267 A HA -0.132 4.188 4.320 0.001 0.000 0.216 267 A C 2.153 179.775 177.584 0.064 0.000 1.186 267 A CA 1.743 53.807 52.037 0.044 0.000 0.620 267 A CB -0.926 18.100 19.000 0.044 0.000 0.822 267 A HN 0.772 nan 8.150 nan 0.000 0.443 268 Y N 0.801 121.102 120.300 0.003 0.000 2.165 268 Y HA -0.241 4.309 4.550 0.001 0.000 0.286 268 Y C 2.456 178.344 175.900 -0.020 0.000 1.155 268 Y CA 2.045 60.147 58.100 0.003 0.000 1.164 268 Y CB -0.250 38.221 38.460 0.018 0.000 0.978 268 Y HN 0.180 nan 8.280 nan 0.000 0.513 269 R N 0.552 120.950 120.500 -0.169 0.000 2.080 269 R HA -0.185 4.156 4.340 0.001 0.000 0.236 269 R C 2.218 178.363 176.300 -0.258 0.000 1.137 269 R CA 1.824 57.768 56.100 -0.261 0.000 0.943 269 R CB -0.809 29.436 30.300 -0.091 0.000 0.846 269 R HN 0.257 nan 8.270 nan 0.000 0.431 270 K N 0.946 121.243 120.400 -0.171 0.000 2.026 270 K HA -0.023 4.297 4.320 0.001 0.000 0.208 270 K C 1.936 178.396 176.600 -0.233 0.000 1.048 270 K CA 1.760 57.938 56.287 -0.182 0.000 0.929 270 K CB -0.588 31.831 32.500 -0.135 0.000 0.713 270 K HN 0.119 nan 8.250 nan 0.000 0.439 271 A N 1.049 123.752 122.820 -0.194 0.000 1.892 271 A HA -0.189 4.132 4.320 0.001 0.000 0.218 271 A C 2.360 179.793 177.584 -0.251 0.000 1.188 271 A CA 1.880 53.812 52.037 -0.175 0.000 0.631 271 A CB -0.912 18.053 19.000 -0.058 0.000 0.822 271 A HN 0.408 nan 8.150 nan 0.000 0.447 272 L N -0.760 120.249 121.223 -0.356 0.000 2.083 272 L HA -0.216 4.125 4.340 0.001 0.000 0.209 272 L C 2.311 179.008 176.870 -0.288 0.000 1.083 272 L CA 2.172 56.796 54.840 -0.360 0.000 0.752 272 L CB -0.339 41.386 42.059 -0.556 0.000 0.899 272 L HN 0.570 nan 8.230 nan 0.000 0.433 273 D N -0.580 119.652 120.400 -0.280 0.000 2.117 273 D HA -0.234 4.406 4.640 0.001 0.000 0.198 273 D C 2.027 178.152 176.300 -0.290 0.000 0.982 273 D CA 0.902 54.759 54.000 -0.239 0.000 0.828 273 D CB 0.076 40.752 40.800 -0.206 0.000 0.967 273 D HN 0.184 nan 8.370 nan 0.000 0.464 274 L N 0.323 121.329 121.223 -0.363 0.000 2.093 274 L HA 0.143 4.483 4.340 0.001 0.000 0.208 274 L C 2.093 178.456 176.870 -0.846 0.000 1.085 274 L CA 1.853 56.386 54.840 -0.512 0.000 0.755 274 L CB -1.011 40.766 42.059 -0.469 0.000 0.904 274 L HN 0.078 nan 8.230 nan 0.000 0.435 275 A N -0.267 122.179 122.820 -0.624 0.000 1.933 275 A HA -0.200 4.121 4.320 0.001 0.000 0.218 275 A C 2.352 179.707 177.584 -0.381 0.000 1.175 275 A CA 1.555 53.255 52.037 -0.561 0.000 0.628 275 A CB -0.531 18.335 19.000 -0.224 0.000 0.814 275 A HN 0.517 nan 8.150 nan 0.000 0.444 276 R N -0.155 120.176 120.500 -0.281 0.000 2.120 276 R HA -0.141 4.200 4.340 0.001 0.000 0.234 276 R C 1.786 178.020 176.300 -0.111 0.000 1.123 276 R CA 1.476 57.486 56.100 -0.148 0.000 0.975 276 R CB -0.367 29.858 30.300 -0.127 0.000 0.866 276 R HN 0.694 nan 8.270 nan 0.000 0.446 277 E N 0.042 120.121 120.200 -0.201 0.000 2.268 277 E HA -0.118 4.233 4.350 0.001 0.000 0.195 277 E C 1.554 178.271 176.600 0.194 0.000 0.995 277 E CA 0.851 57.224 56.400 -0.044 0.000 0.836 277 E CB -0.050 29.608 29.700 -0.070 0.000 0.763 277 E HN 0.442 nan 8.360 nan 0.000 0.491 278 F N -0.076 119.878 119.950 0.005 0.000 2.512 278 F HA -0.066 4.462 4.527 0.002 0.000 0.296 278 F C 1.807 177.624 175.800 0.028 0.000 1.110 278 F CA -0.546 57.463 58.000 0.016 0.000 1.446 278 F CB 0.124 39.130 39.000 0.009 0.000 1.092 278 F HN 0.025 nan 8.300 nan 0.000 0.554 279 L N 0.888 122.231 121.223 0.199 0.000 2.012 279 L HA -0.149 4.191 4.340 0.001 0.000 0.210 279 L C -0.445 176.505 176.870 0.134 0.000 1.073 279 L CA 2.108 57.028 54.840 0.133 0.000 0.748 279 L CB -2.339 39.764 42.059 0.074 0.000 0.891 279 L HN -0.044 nan 8.230 nan 0.000 0.431 280 P HA -0.119 nan 4.420 nan 0.000 0.218 280 P C 0.432 177.879 177.300 0.245 0.000 1.149 280 P CA 0.614 63.796 63.100 0.136 0.000 0.817 280 P CB 0.038 31.796 31.700 0.097 0.000 0.785 281 Q N -0.215 119.715 119.800 0.216 0.000 2.479 281 Q HA 0.339 4.680 4.340 0.001 0.000 0.267 281 Q C 0.979 177.063 176.000 0.140 0.000 1.071 281 Q CA 0.538 56.461 55.803 0.200 0.000 0.935 281 Q CB -0.488 28.300 28.738 0.084 0.000 1.295 281 Q HN 0.061 nan 8.270 nan 0.000 0.476 282 G N 2.184 110.869 108.800 -0.191 0.000 2.299 282 G HA2 0.166 4.127 3.960 0.001 0.000 0.256 282 G HA3 0.166 4.127 3.960 0.001 0.000 0.256 282 G C -1.805 172.971 174.900 -0.207 0.000 1.259 282 G CA -0.949 43.840 45.100 -0.517 0.000 0.943 282 G HN 0.489 nan 8.290 nan 0.000 0.479 283 P HA -0.153 nan 4.420 nan 0.000 0.214 283 P C 2.101 179.354 177.300 -0.079 0.000 1.163 283 P CA 0.646 63.714 63.100 -0.053 0.000 0.889 283 P CB 0.190 31.884 31.700 -0.009 0.000 0.790 284 V N -0.101 119.751 119.914 -0.103 0.000 2.407 284 V HA -0.228 3.892 4.120 0.001 0.000 0.248 284 V C 2.443 178.468 176.094 -0.115 0.000 1.055 284 V CA 2.134 64.375 62.300 -0.098 0.000 1.049 284 V CB -1.828 29.932 31.823 -0.104 0.000 0.662 284 V HN 0.104 nan 8.190 nan 0.000 0.455 285 A N -0.508 122.220 122.820 -0.154 0.000 1.969 285 A HA -0.155 4.166 4.320 0.001 0.000 0.218 285 A C 2.222 179.741 177.584 -0.109 0.000 1.169 285 A CA 1.671 53.620 52.037 -0.147 0.000 0.635 285 A CB -0.389 18.500 19.000 -0.186 0.000 0.810 285 A HN 0.404 nan 8.150 nan 0.000 0.445 286 M N -0.630 118.907 119.600 -0.106 0.000 2.229 286 M HA -0.064 4.417 4.480 0.001 0.000 0.264 286 M C 2.175 178.425 176.300 -0.083 0.000 1.063 286 M CA 1.244 56.485 55.300 -0.099 0.000 1.114 286 M CB -0.946 31.599 32.600 -0.092 0.000 1.387 286 M HN 0.433 nan 8.290 nan 0.000 0.420 287 R N 0.094 120.554 120.500 -0.067 0.000 2.062 287 R HA -0.055 4.285 4.340 0.001 0.000 0.226 287 R C 2.206 178.478 176.300 -0.046 0.000 1.125 287 R CA 1.544 57.614 56.100 -0.050 0.000 0.966 287 R CB -0.664 29.613 30.300 -0.039 0.000 0.861 287 R HN 0.413 nan 8.270 nan 0.000 0.433 288 V N -1.513 118.370 119.914 -0.050 0.000 2.759 288 V HA 0.004 4.125 4.120 0.001 0.000 0.256 288 V C 2.186 178.261 176.094 -0.031 0.000 1.080 288 V CA 1.588 63.865 62.300 -0.038 0.000 1.101 288 V CB -0.653 31.145 31.823 -0.043 0.000 0.698 288 V HN 0.214 nan 8.190 nan 0.000 0.477 289 A N 0.701 123.496 122.820 -0.043 0.000 1.929 289 A HA -0.123 4.198 4.320 0.001 0.000 0.216 289 A C 2.387 179.945 177.584 -0.043 0.000 1.176 289 A CA 1.890 53.904 52.037 -0.039 0.000 0.628 289 A CB -0.513 18.453 19.000 -0.057 0.000 0.816 289 A HN 0.600 nan 8.150 nan 0.000 0.444 290 K N -0.246 120.123 120.400 -0.052 0.000 2.097 290 K HA 0.004 4.324 4.320 0.001 0.000 0.205 290 K C 1.807 178.389 176.600 -0.030 0.000 1.050 290 K CA 0.971 57.230 56.287 -0.046 0.000 0.938 290 K CB -0.262 32.208 32.500 -0.049 0.000 0.718 290 K HN 0.469 nan 8.250 nan 0.000 0.442 291 L N 0.478 121.685 121.223 -0.026 0.000 2.027 291 L HA -0.152 4.189 4.340 0.001 0.000 0.206 291 L C 2.656 179.518 176.870 -0.014 0.000 1.074 291 L CA 1.254 56.083 54.840 -0.018 0.000 0.745 291 L CB -0.647 41.402 42.059 -0.016 0.000 0.898 291 L HN 0.286 nan 8.230 nan 0.000 0.433 292 A N 0.645 123.457 122.820 -0.013 0.000 1.851 292 A HA -0.233 4.088 4.320 0.001 0.000 0.216 292 A C 2.182 179.759 177.584 -0.013 0.000 1.195 292 A CA 1.924 53.956 52.037 -0.008 0.000 0.622 292 A CB -0.840 18.159 19.000 -0.001 0.000 0.831 292 A HN 0.328 nan 8.150 nan 0.000 0.444 293 I N -0.312 120.247 120.570 -0.018 0.000 2.099 293 I HA -0.306 3.864 4.170 0.001 0.000 0.239 293 I C 2.382 178.488 176.117 -0.018 0.000 1.066 293 I CA 1.698 62.986 61.300 -0.020 0.000 1.324 293 I CB -0.612 37.372 38.000 -0.027 0.000 1.037 293 I HN 0.298 nan 8.210 nan 0.000 0.401 294 N N 0.494 119.184 118.700 -0.018 0.000 2.061 294 N HA -0.233 4.508 4.740 0.001 0.000 0.193 294 N C 1.933 177.435 175.510 -0.013 0.000 1.030 294 N CA 1.537 54.578 53.050 -0.015 0.000 0.856 294 N CB -0.287 38.191 38.487 -0.014 0.000 1.023 294 N HN 0.360 nan 8.380 nan 0.000 0.424 295 Q N -0.727 119.066 119.800 -0.012 0.000 2.083 295 Q HA 0.098 4.439 4.340 0.001 0.000 0.198 295 Q C 2.091 178.085 176.000 -0.010 0.000 0.969 295 Q CA 1.455 57.252 55.803 -0.010 0.000 0.838 295 Q CB -0.477 28.256 28.738 -0.008 0.000 0.900 295 Q HN 0.447 nan 8.270 nan 0.000 0.436 296 G N -0.003 108.791 108.800 -0.010 0.000 2.448 296 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 296 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 296 G C 1.258 176.151 174.900 -0.012 0.000 1.127 296 G CA 0.516 45.609 45.100 -0.011 0.000 0.766 296 G HN 0.199 nan 8.290 nan 0.000 0.552 297 M N 0.511 120.104 119.600 -0.013 0.000 2.549 297 M HA 0.072 4.552 4.480 0.001 0.000 0.260 297 M C 1.280 177.573 176.300 -0.012 0.000 1.076 297 M CA 0.792 56.084 55.300 -0.013 0.000 1.090 297 M CB -0.172 32.420 32.600 -0.014 0.000 1.418 297 M HN 0.113 nan 8.290 nan 0.000 0.486 298 E N 0.452 120.646 120.200 -0.011 0.000 2.501 298 E HA 0.198 4.549 4.350 0.001 0.000 0.200 298 E C 0.250 176.845 176.600 -0.009 0.000 1.016 298 E CA 0.035 56.429 56.400 -0.010 0.000 0.921 298 E CB 0.335 30.029 29.700 -0.009 0.000 1.034 298 E HN 0.328 nan 8.360 nan 0.000 0.468 299 V N -2.271 117.638 119.914 -0.009 0.000 3.182 299 V HA 0.401 4.522 4.120 0.001 0.000 0.308 299 V C -0.327 175.761 176.094 -0.009 0.000 1.240 299 V CA -1.421 60.875 62.300 -0.008 0.000 1.063 299 V CB 1.879 33.698 31.823 -0.007 0.000 1.076 299 V HN 0.027 nan 8.190 nan 0.000 0.446 300 D N 0.853 121.249 120.400 -0.008 0.000 2.419 300 D HA -0.051 4.590 4.640 0.001 0.000 0.236 300 D C 1.052 177.346 176.300 -0.010 0.000 1.165 300 D CA -0.200 53.795 54.000 -0.009 0.000 0.882 300 D CB 1.437 42.232 40.800 -0.008 0.000 1.201 300 D HN 0.642 nan 8.370 nan 0.000 0.443 301 L N 2.943 124.159 121.223 -0.011 0.000 2.127 301 L HA -0.190 4.151 4.340 0.001 0.000 0.211 301 L C 2.083 178.945 176.870 -0.014 0.000 1.089 301 L CA 1.299 56.131 54.840 -0.013 0.000 0.757 301 L CB -0.486 41.565 42.059 -0.014 0.000 0.899 301 L HN 0.481 nan 8.230 nan 0.000 0.434 302 V N -0.884 119.023 119.914 -0.012 0.000 2.343 302 V HA -0.273 3.847 4.120 0.001 0.000 0.247 302 V C 2.438 178.525 176.094 -0.012 0.000 1.051 302 V CA 2.142 64.434 62.300 -0.013 0.000 1.036 302 V CB -0.974 30.843 31.823 -0.011 0.000 0.654 302 V HN 0.523 nan 8.190 nan 0.000 0.451 303 T N 0.298 114.846 114.554 -0.010 0.000 2.777 303 T HA -0.085 4.266 4.350 0.001 0.000 0.266 303 T C 1.936 176.630 174.700 -0.009 0.000 1.040 303 T CA 1.435 63.530 62.100 -0.008 0.000 1.141 303 T CB -0.616 68.247 68.868 -0.007 0.000 0.868 303 T HN 0.611 nan 8.240 nan 0.000 0.444 304 G N 1.395 110.188 108.800 -0.010 0.000 2.450 304 G HA2 -0.144 3.817 3.960 0.001 0.000 0.220 304 G HA3 -0.144 3.817 3.960 0.001 0.000 0.220 304 G C 1.467 176.359 174.900 -0.012 0.000 1.130 304 G CA 0.468 45.561 45.100 -0.011 0.000 0.760 304 G HN 0.438 nan 8.290 nan 0.000 0.557 305 L N 0.307 121.521 121.223 -0.015 0.000 2.093 305 L HA -0.003 4.337 4.340 0.001 0.000 0.208 305 L C 3.352 180.212 176.870 -0.016 0.000 1.085 305 L CA 0.903 55.731 54.840 -0.020 0.000 0.755 305 L CB -0.360 41.685 42.059 -0.024 0.000 0.904 305 L HN 0.324 nan 8.230 nan 0.000 0.435 306 A N 0.318 123.131 122.820 -0.011 0.000 1.897 306 A HA -0.119 4.202 4.320 0.001 0.000 0.215 306 A C 2.186 179.771 177.584 0.001 0.000 1.181 306 A CA 1.114 53.148 52.037 -0.006 0.000 0.620 306 A CB -0.484 18.513 19.000 -0.005 0.000 0.821 306 A HN 0.311 nan 8.150 nan 0.000 0.443 307 I N -0.475 120.095 120.570 -0.001 0.000 2.226 307 I HA -0.262 3.909 4.170 0.001 0.000 0.245 307 I C 2.561 178.684 176.117 0.011 0.000 1.100 307 I CA 1.792 63.094 61.300 0.003 0.000 1.374 307 I CB -0.355 37.645 38.000 -0.001 0.000 1.057 307 I HN 0.560 nan 8.210 nan 0.000 0.413 308 E N 1.349 121.553 120.200 0.007 0.000 2.058 308 E HA -0.323 4.027 4.350 0.001 0.000 0.194 308 E C 2.108 178.736 176.600 0.047 0.000 0.997 308 E CA 1.781 58.192 56.400 0.018 0.000 0.801 308 E CB -0.092 29.604 29.700 -0.006 0.000 0.746 308 E HN 0.476 nan 8.360 nan 0.000 0.450 309 E N -0.068 120.147 120.200 0.024 0.000 2.070 309 E HA -0.253 4.098 4.350 0.001 0.000 0.197 309 E C 1.909 178.559 176.600 0.083 0.000 1.004 309 E CA 1.393 57.819 56.400 0.043 0.000 0.805 309 E CB -0.241 29.464 29.700 0.009 0.000 0.744 309 E HN 0.354 nan 8.360 nan 0.000 0.451 310 A N 0.034 122.883 122.820 0.048 0.000 2.015 310 A HA -0.123 4.197 4.320 0.001 0.000 0.219 310 A C 2.383 179.989 177.584 0.038 0.000 1.163 310 A CA 1.151 53.211 52.037 0.038 0.000 0.646 310 A CB -0.601 18.410 19.000 0.018 0.000 0.806 310 A HN 0.518 nan 8.150 nan 0.000 0.448 311 C N -2.586 116.741 119.300 0.046 0.000 2.466 311 C HA -0.008 4.453 4.460 0.001 0.000 0.278 311 C C 2.415 177.428 174.990 0.038 0.000 1.288 311 C CA 0.936 59.971 59.018 0.029 0.000 1.722 311 C CB -1.413 26.343 27.740 0.026 0.000 2.017 311 C HN 0.742 nan 8.230 nan 0.000 0.488 312 Y N 2.267 122.547 120.300 -0.033 0.000 2.181 312 Y HA -0.143 4.407 4.550 0.001 0.000 0.288 312 Y C 2.492 178.372 175.900 -0.032 0.000 1.146 312 Y CA 1.605 59.684 58.100 -0.036 0.000 1.164 312 Y CB -0.582 37.858 38.460 -0.033 0.000 0.982 312 Y HN 0.240 nan 8.280 nan 0.000 0.515 313 A N 0.171 123.047 122.820 0.093 0.000 1.997 313 A HA -0.309 4.011 4.320 0.001 0.000 0.221 313 A C 2.029 179.563 177.584 -0.083 0.000 1.172 313 A CA 2.123 54.171 52.037 0.018 0.000 0.645 313 A CB -0.747 18.281 19.000 0.047 0.000 0.813 313 A HN 0.719 nan 8.150 nan 0.000 0.454 314 Q N -0.945 118.801 119.800 -0.089 0.000 2.436 314 Q HA -0.088 4.253 4.340 0.001 0.000 0.209 314 Q C 1.922 177.832 176.000 -0.150 0.000 0.965 314 Q CA 1.497 57.242 55.803 -0.096 0.000 0.910 314 Q CB -0.228 28.469 28.738 -0.069 0.000 0.980 314 Q HN 0.918 nan 8.270 nan 0.000 0.491 315 T N -2.856 111.544 114.554 -0.257 0.000 3.037 315 T HA 0.148 4.499 4.350 0.001 0.000 0.251 315 T C 1.761 176.289 174.700 -0.287 0.000 1.079 315 T CA -0.167 61.756 62.100 -0.295 0.000 1.067 315 T CB -0.014 68.607 68.868 -0.412 0.000 0.948 315 T HN 0.097 nan 8.240 nan 0.000 0.496 316 I N 2.446 122.844 120.570 -0.287 0.000 2.127 316 I HA -0.025 4.146 4.170 0.001 0.000 0.241 316 I C -0.411 175.645 176.117 -0.102 0.000 1.075 316 I CA 1.193 62.382 61.300 -0.185 0.000 1.334 316 I CB -1.011 36.925 38.000 -0.105 0.000 1.040 316 I HN 0.255 nan 8.210 nan 0.000 0.405 317 P HA 0.050 nan 4.420 nan 0.000 0.256 317 P C 0.177 177.448 177.300 -0.047 0.000 1.384 317 P CA 0.352 63.422 63.100 -0.049 0.000 0.879 317 P CB -0.555 31.124 31.700 -0.036 0.000 1.403 318 T N -2.730 111.783 114.554 -0.068 0.000 2.904 318 T HA 0.266 4.617 4.350 0.001 0.000 0.290 318 T C 1.269 175.950 174.700 -0.031 0.000 1.018 318 T CA -0.511 61.556 62.100 -0.056 0.000 1.075 318 T CB 1.641 70.457 68.868 -0.086 0.000 0.986 318 T HN -0.087 nan 8.240 nan 0.000 0.523 319 K N 0.769 121.164 120.400 -0.008 0.000 2.057 319 K HA -0.103 4.218 4.320 0.001 0.000 0.206 319 K C 1.743 178.372 176.600 0.049 0.000 1.050 319 K CA 1.391 57.690 56.287 0.021 0.000 0.935 319 K CB -0.194 32.325 32.500 0.031 0.000 0.715 319 K HN 0.588 nan 8.250 nan 0.000 0.439 320 D N 0.754 121.178 120.400 0.040 0.000 2.133 320 D HA -0.199 4.442 4.640 0.001 0.000 0.195 320 D C 1.846 178.187 176.300 0.069 0.000 0.997 320 D CA 1.126 55.176 54.000 0.085 0.000 0.840 320 D CB -0.132 40.578 40.800 -0.149 0.000 0.947 320 D HN 0.161 nan 8.370 nan 0.000 0.452 321 R N 0.195 120.674 120.500 -0.034 0.000 2.120 321 R HA -0.064 4.276 4.340 0.001 0.000 0.234 321 R C 2.342 178.671 176.300 0.048 0.000 1.123 321 R CA 0.660 56.744 56.100 -0.026 0.000 0.975 321 R CB -0.123 30.127 30.300 -0.083 0.000 0.866 321 R HN 0.211 nan 8.270 nan 0.000 0.446 322 L N 0.108 121.363 121.223 0.053 0.000 2.044 322 L HA -0.102 4.239 4.340 0.001 0.000 0.205 322 L C 2.509 179.439 176.870 0.100 0.000 1.075 322 L CA 1.138 56.016 54.840 0.063 0.000 0.747 322 L CB -0.557 41.529 42.059 0.045 0.000 0.903 322 L HN 0.175 nan 8.230 nan 0.000 0.435 323 E N 1.090 121.369 120.200 0.132 0.000 2.130 323 E HA -0.190 4.161 4.350 0.001 0.000 0.196 323 E C 2.061 178.762 176.600 0.168 0.000 0.998 323 E CA 1.699 58.182 56.400 0.139 0.000 0.806 323 E CB -0.507 29.298 29.700 0.175 0.000 0.738 323 E HN 0.341 nan 8.360 nan 0.000 0.459 324 G N 0.519 109.497 108.800 0.298 0.000 2.418 324 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 324 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 324 G C 1.651 176.669 174.900 0.197 0.000 1.158 324 G CA 0.908 46.187 45.100 0.299 0.000 0.771 324 G HN 0.339 nan 8.290 nan 0.000 0.545 325 L N -0.188 121.127 121.223 0.154 0.000 2.201 325 L HA 0.115 4.456 4.340 0.001 0.000 0.212 325 L C 2.723 179.707 176.870 0.189 0.000 1.105 325 L CA 0.207 55.144 54.840 0.161 0.000 0.775 325 L CB -0.219 41.903 42.059 0.105 0.000 0.913 325 L HN 0.190 nan 8.230 nan 0.000 0.440 326 L N -0.481 120.819 121.223 0.128 0.000 2.044 326 L HA -0.131 4.210 4.340 0.001 0.000 0.205 326 L C 2.798 179.711 176.870 0.072 0.000 1.075 326 L CA 1.223 56.115 54.840 0.086 0.000 0.747 326 L CB -0.303 41.789 42.059 0.055 0.000 0.903 326 L HN 0.231 nan 8.230 nan 0.000 0.435 327 A N -0.204 122.658 122.820 0.070 0.000 1.917 327 A HA -0.331 3.990 4.320 0.001 0.000 0.219 327 A C 2.096 179.718 177.584 0.063 0.000 1.182 327 A CA 2.027 54.085 52.037 0.034 0.000 0.633 327 A CB -1.002 17.997 19.000 -0.001 0.000 0.819 327 A HN 0.549 nan 8.150 nan 0.000 0.448 328 F N 0.593 120.549 119.950 0.010 0.000 2.186 328 F HA -0.100 4.427 4.527 0.002 0.000 0.299 328 F C 2.127 177.933 175.800 0.010 0.000 1.090 328 F CA 2.102 60.111 58.000 0.015 0.000 1.307 328 F CB -0.167 38.850 39.000 0.028 0.000 1.019 328 F HN 0.238 nan 8.300 nan 0.000 0.489 329 K N 0.512 120.867 120.400 -0.076 0.000 2.025 329 K HA -0.156 4.164 4.320 0.001 0.000 0.207 329 K C 1.542 178.035 176.600 -0.178 0.000 1.049 329 K CA 1.852 58.047 56.287 -0.152 0.000 0.933 329 K CB -0.296 32.214 32.500 0.017 0.000 0.714 329 K HN 0.372 nan 8.250 nan 0.000 0.438 330 E N 0.916 121.053 120.200 -0.104 0.000 2.494 330 E HA -0.019 4.332 4.350 0.001 0.000 0.193 330 E C -0.796 175.737 176.600 -0.112 0.000 1.074 330 E CA 0.032 56.379 56.400 -0.089 0.000 0.867 330 E CB 0.133 29.804 29.700 -0.048 0.000 0.924 330 E HN 0.199 nan 8.360 nan 0.000 0.502 331 K N 1.303 121.597 120.400 -0.176 0.000 3.689 331 K HA -0.260 4.060 4.320 0.001 0.000 0.276 331 K C -0.219 176.331 176.600 -0.084 0.000 0.932 331 K CA 0.638 56.828 56.287 -0.162 0.000 0.758 331 K CB -1.390 31.015 32.500 -0.158 0.000 1.500 331 K HN 0.347 nan 8.250 nan 0.000 0.448 332 R N -1.553 118.912 120.500 -0.058 0.000 2.810 332 R HA 0.651 4.992 4.340 0.001 0.000 0.266 332 R C -3.190 173.088 176.300 -0.035 0.000 1.061 332 R CA -2.149 53.925 56.100 -0.042 0.000 0.943 332 R CB 0.921 31.194 30.300 -0.045 0.000 1.237 332 R HN -0.191 nan 8.270 nan 0.000 0.459 333 P HA 0.381 nan 4.420 nan 0.000 0.285 333 P C -2.534 174.688 177.300 -0.130 0.000 1.259 333 P CA -1.402 61.657 63.100 -0.068 0.000 0.794 333 P CB 0.662 32.328 31.700 -0.057 0.000 0.940 334 P HA 0.309 nan 4.420 nan 0.000 0.277 334 P C -0.468 176.540 177.300 -0.486 0.000 1.240 334 P CA -0.296 62.532 63.100 -0.453 0.000 0.798 334 P CB 0.799 31.980 31.700 -0.866 0.000 0.979 335 R N 2.228 122.487 120.500 -0.401 0.000 2.396 335 R HA 0.278 4.619 4.340 0.001 0.000 0.292 335 R C -0.615 175.616 176.300 -0.116 0.000 1.240 335 R CA -0.366 55.608 56.100 -0.210 0.000 1.270 335 R CB 0.177 30.424 30.300 -0.089 0.000 1.108 335 R HN 0.598 nan 8.270 nan 0.000 0.573 336 Y N 1.785 122.094 120.300 0.016 0.000 2.393 336 Y HA 0.078 4.629 4.550 0.002 0.000 0.338 336 Y C 1.331 177.237 175.900 0.011 0.000 1.029 336 Y CA -0.386 57.721 58.100 0.012 0.000 1.239 336 Y CB 1.237 39.704 38.460 0.012 0.000 1.170 336 Y HN 0.247 nan 8.280 nan 0.000 0.515 337 K N 2.197 122.707 120.400 0.183 0.000 2.379 337 K HA 0.164 4.485 4.320 0.001 0.000 0.194 337 K C 0.982 177.625 176.600 0.071 0.000 1.031 337 K CA 0.497 56.843 56.287 0.098 0.000 1.037 337 K CB 0.548 33.089 32.500 0.069 0.000 0.824 337 K HN 1.012 nan 8.250 nan 0.000 0.516 338 G N 2.716 111.554 108.800 0.062 0.000 2.325 338 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 338 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 338 G C -0.467 174.432 174.900 -0.001 0.000 1.108 338 G CA 0.460 45.569 45.100 0.015 0.000 0.881 338 G HN 0.470 nan 8.290 nan 0.000 0.494 339 E N 0.000 120.197 120.200 -0.005 0.000 2.725 339 E HA 0.000 4.351 4.350 0.001 0.000 0.291 339 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 339 E CB 0.000 29.702 29.700 0.004 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440