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 1yrh_1_B DATA FIRST_RESID 4 DATA SEQUENCE PVKLAIVFYS STGTGYAXAQ EAAEAGRAAG AEVRLLKVRE TAPQDVIDGQ DATA SEQUENCE DAWKANIEAX KDVPEATPAD LEWAEAIVFS SPTRFGGATS QXRAFIDTLG DATA SEQUENCE GLWSSGKLAN KTFSAXTSAQ NVNGGQETTL QTLYXTAXHW GAVLTPPGYT DATA SEQUENCE DEVIFKSGGN PYGASVTANG QPLLENDRAS IRHQVRRQVE LTAKLLEGGS 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.282 177.300 -0.030 0.000 1.155 4 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 4 P CB 0.000 31.714 31.700 0.023 0.000 0.726 5 V N 1.615 121.507 119.914 -0.036 0.000 2.655 5 V HA 0.089 4.209 4.120 -0.000 0.000 0.300 5 V C 0.343 176.372 176.094 -0.109 0.000 1.044 5 V CA 0.298 62.553 62.300 -0.075 0.000 1.095 5 V CB 0.328 32.122 31.823 -0.050 0.000 0.952 5 V HN 0.389 nan 8.190 nan 0.000 0.485 6 K N 5.369 125.611 120.400 -0.263 0.000 2.264 6 K HA 0.483 4.803 4.320 -0.000 0.000 0.277 6 K C -0.897 175.465 176.600 -0.396 0.000 1.067 6 K CA -0.547 55.415 56.287 -0.542 0.000 0.900 6 K CB 1.224 32.963 32.500 -1.268 0.000 1.124 6 K HN 0.374 nan 8.250 nan 0.000 0.469 7 L N 2.812 124.009 121.223 -0.044 0.000 2.305 7 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 7 L C -1.018 176.067 176.870 0.359 0.000 1.013 7 L CA -0.347 54.562 54.840 0.115 0.000 0.819 7 L CB 1.356 43.479 42.059 0.106 0.000 1.227 7 L HN 0.697 nan 8.230 nan 0.000 0.417 8 A N 6.284 129.314 122.820 0.351 0.000 2.304 8 A HA 0.764 5.083 4.320 -0.000 0.000 0.323 8 A C -0.613 177.143 177.584 0.286 0.000 1.195 8 A CA -0.395 51.886 52.037 0.408 0.000 0.826 8 A CB 0.376 19.656 19.000 0.467 0.000 1.184 8 A HN 0.701 nan 8.150 nan 0.000 0.496 9 I N 3.470 124.194 120.570 0.255 0.000 2.428 9 I HA 0.231 4.401 4.170 -0.000 0.000 0.279 9 I C -0.791 175.495 176.117 0.282 0.000 1.040 9 I CA -0.481 60.962 61.300 0.239 0.000 1.171 9 I CB 1.645 39.749 38.000 0.174 0.000 1.312 9 I HN 0.300 nan 8.210 nan 0.000 0.470 10 V N 7.243 127.330 119.914 0.287 0.000 2.348 10 V HA 0.371 4.491 4.120 -0.000 0.000 0.270 10 V C -0.282 175.855 176.094 0.072 0.000 1.037 10 V CA -0.550 61.799 62.300 0.081 0.000 0.872 10 V CB 0.279 32.045 31.823 -0.094 0.000 1.002 10 V HN 0.499 nan 8.190 nan 0.000 0.464 11 F N 4.226 124.123 119.950 -0.087 0.000 2.520 11 F HA 0.784 5.311 4.527 -0.000 0.000 0.322 11 F C -1.076 174.689 175.800 -0.058 0.000 1.103 11 F CA -1.399 56.573 58.000 -0.047 0.000 0.926 11 F CB 1.203 40.202 39.000 -0.003 0.000 1.154 11 F HN 0.431 nan 8.300 nan 0.000 0.453 12 Y N 2.418 122.628 120.300 -0.150 0.000 2.387 12 Y HA 0.658 5.208 4.550 -0.000 0.000 0.330 12 Y C -0.648 175.258 175.900 0.010 0.000 1.133 12 Y CA -0.698 57.286 58.100 -0.192 0.000 1.152 12 Y CB 1.726 40.093 38.460 -0.156 0.000 1.215 12 Y HN 0.912 nan 8.280 nan 0.000 0.466 13 S N 3.025 118.044 115.700 -1.136 0.000 2.616 13 S HA 0.350 4.820 4.470 -0.000 0.000 0.276 13 S C -0.600 173.500 174.600 -0.833 0.000 1.159 13 S CA -0.329 57.487 58.200 -0.640 0.000 1.000 13 S CB 0.841 64.003 63.200 -0.062 0.000 1.117 13 S HN 0.801 nan 8.310 nan 0.000 0.464 14 S N 2.536 117.811 115.700 -0.709 0.000 2.327 14 S HA -0.017 4.453 4.470 -0.000 0.000 0.213 14 S C 1.859 176.152 174.600 -0.512 0.000 1.032 14 S CA 1.421 59.122 58.200 -0.832 0.000 0.960 14 S CB -0.444 62.047 63.200 -1.183 0.000 0.900 14 S HN 0.978 nan 8.310 nan 0.000 0.469 15 T N -1.715 112.634 114.554 -0.341 0.000 3.086 15 T HA 0.502 4.852 4.350 -0.000 0.000 0.250 15 T C 1.255 175.934 174.700 -0.036 0.000 1.074 15 T CA 0.737 62.762 62.100 -0.125 0.000 0.988 15 T CB 0.559 69.365 68.868 -0.104 0.000 0.988 15 T HN 0.621 nan 8.240 nan 0.000 0.530 16 G N 1.227 110.007 108.800 -0.034 0.000 2.201 16 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.212 16 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.212 16 G C 1.076 176.004 174.900 0.046 0.000 0.994 16 G CA 0.635 45.773 45.100 0.063 0.000 0.644 16 G HN 0.697 nan 8.290 nan 0.000 0.508 17 T N -0.644 113.907 114.554 -0.005 0.000 2.674 17 T HA 0.101 4.451 4.350 -0.000 0.000 0.265 17 T C 2.554 177.246 174.700 -0.013 0.000 1.039 17 T CA 2.040 64.130 62.100 -0.017 0.000 1.150 17 T CB -0.955 67.898 68.868 -0.026 0.000 0.864 17 T HN 1.244 nan 8.240 nan 0.000 0.427 18 G N 0.044 108.850 108.800 0.010 0.000 2.450 18 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 18 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 18 G C 1.414 176.317 174.900 0.004 0.000 1.130 18 G CA 0.864 45.989 45.100 0.042 0.000 0.760 18 G HN 0.503 nan 8.290 nan 0.000 0.557 19 Y N 2.050 122.264 120.300 -0.143 0.000 2.133 19 Y HA 0.296 4.846 4.550 -0.000 0.000 0.287 19 Y C 2.214 177.899 175.900 -0.359 0.000 1.134 19 Y CA 0.004 57.886 58.100 -0.362 0.000 1.133 19 Y CB -0.979 37.425 38.460 -0.093 0.000 0.987 19 Y HN 0.309 nan 8.280 nan 0.000 0.502 23 Q N 0.024 119.595 119.800 -0.382 0.000 2.096 23 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 23 Q C 1.809 177.697 176.000 -0.185 0.000 0.982 23 Q CA 1.891 57.512 55.803 -0.304 0.000 0.850 23 Q CB -0.083 28.392 28.738 -0.438 0.000 0.901 23 Q HN 0.684 nan 8.270 nan 0.000 0.422 24 E N 0.685 120.784 120.200 -0.169 0.000 2.077 24 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 24 E C 1.775 178.331 176.600 -0.072 0.000 0.989 24 E CA 1.421 57.757 56.400 -0.106 0.000 0.800 24 E CB -0.246 29.400 29.700 -0.090 0.000 0.746 24 E HN 0.343 nan 8.360 nan 0.000 0.452 25 A N 0.706 123.483 122.820 -0.073 0.000 1.902 25 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 25 A C 2.431 180.001 177.584 -0.023 0.000 1.181 25 A CA 2.147 54.160 52.037 -0.040 0.000 0.623 25 A CB -1.020 17.960 19.000 -0.033 0.000 0.818 25 A HN 0.384 nan 8.150 nan 0.000 0.443 26 A N -0.225 122.576 122.820 -0.032 0.000 1.902 26 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 26 A C 1.914 179.495 177.584 -0.005 0.000 1.181 26 A CA 1.645 53.680 52.037 -0.004 0.000 0.623 26 A CB -0.550 18.444 19.000 -0.009 0.000 0.818 26 A HN 0.634 nan 8.150 nan 0.000 0.443 27 E N -0.236 119.948 120.200 -0.026 0.000 2.085 27 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 27 E C 2.319 178.914 176.600 -0.009 0.000 0.994 27 E CA 1.046 57.434 56.400 -0.020 0.000 0.801 27 E CB -0.306 29.372 29.700 -0.036 0.000 0.743 27 E HN 0.621 nan 8.360 nan 0.000 0.453 28 A N 1.192 124.005 122.820 -0.011 0.000 1.902 28 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 28 A C 2.388 179.975 177.584 0.004 0.000 1.181 28 A CA 1.736 53.771 52.037 -0.003 0.000 0.623 28 A CB -1.164 17.833 19.000 -0.006 0.000 0.818 28 A HN 0.365 nan 8.150 nan 0.000 0.443 29 G N -0.471 108.334 108.800 0.009 0.000 2.480 29 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.216 29 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.216 29 G C 1.737 176.654 174.900 0.028 0.000 1.200 29 G CA 0.932 46.045 45.100 0.022 0.000 0.782 29 G HN 0.539 nan 8.290 nan 0.000 0.554 30 R N 0.525 121.043 120.500 0.031 0.000 2.113 30 R HA -0.159 4.180 4.340 -0.000 0.000 0.244 30 R C 3.015 179.328 176.300 0.022 0.000 1.142 30 R CA 1.428 57.546 56.100 0.031 0.000 0.953 30 R CB -0.587 29.728 30.300 0.024 0.000 0.860 30 R HN 0.363 nan 8.270 nan 0.000 0.438 31 A N 0.977 123.806 122.820 0.014 0.000 1.986 31 A HA -0.126 4.193 4.320 -0.000 0.000 0.220 31 A C 2.060 179.652 177.584 0.013 0.000 1.171 31 A CA 1.794 53.838 52.037 0.012 0.000 0.640 31 A CB -0.405 18.599 19.000 0.008 0.000 0.811 31 A HN 0.433 nan 8.150 nan 0.000 0.451 32 A N -1.702 121.126 122.820 0.014 0.000 2.327 32 A HA 0.443 4.763 4.320 -0.000 0.000 0.228 32 A C 1.616 179.208 177.584 0.014 0.000 1.275 32 A CA 0.988 53.032 52.037 0.012 0.000 0.875 32 A CB -1.139 17.865 19.000 0.008 0.000 0.925 32 A HN 1.899 nan 8.150 nan 0.000 0.493 33 G N -1.760 107.051 108.800 0.018 0.000 2.143 33 G HA2 0.056 4.016 3.960 -0.000 0.000 0.248 33 G HA3 0.056 4.016 3.960 -0.000 0.000 0.248 33 G C 0.407 175.323 174.900 0.027 0.000 0.991 33 G CA 0.397 45.510 45.100 0.021 0.000 0.689 33 G HN 1.607 nan 8.290 nan 0.000 0.522 34 A N -0.373 122.467 122.820 0.032 0.000 2.302 34 A HA 0.710 5.030 4.320 -0.000 0.000 0.285 34 A C 0.370 178.000 177.584 0.076 0.000 1.105 34 A CA 0.188 52.250 52.037 0.042 0.000 0.816 34 A CB 0.651 19.674 19.000 0.039 0.000 1.067 34 A HN 0.586 nan 8.150 nan 0.000 0.489 35 E N 1.330 121.594 120.200 0.107 0.000 2.152 35 E HA 0.476 4.826 4.350 -0.000 0.000 0.285 35 E C -1.300 175.486 176.600 0.311 0.000 1.043 35 E CA -0.282 56.237 56.400 0.199 0.000 0.839 35 E CB 0.691 30.545 29.700 0.257 0.000 1.069 35 E HN 0.375 nan 8.360 nan 0.000 0.399 36 V N 5.500 125.567 119.914 0.255 0.000 2.555 36 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 36 V C -0.138 176.068 176.094 0.186 0.000 1.038 36 V CA -0.813 61.634 62.300 0.245 0.000 0.887 36 V CB 1.792 33.696 31.823 0.134 0.000 0.991 36 V HN 0.676 nan 8.190 nan 0.000 0.434 37 R N 3.221 123.838 120.500 0.196 0.000 2.343 37 R HA 0.576 4.916 4.340 -0.000 0.000 0.320 37 R C -1.209 175.159 176.300 0.113 0.000 0.956 37 R CA -0.831 55.292 56.100 0.039 0.000 0.836 37 R CB 1.934 32.145 30.300 -0.148 0.000 1.151 37 R HN 0.534 nan 8.270 nan 0.000 0.450 38 L N 5.433 126.716 121.223 0.101 0.000 2.257 38 L HA 0.434 4.774 4.340 -0.000 0.000 0.290 38 L C -1.395 175.591 176.870 0.193 0.000 1.044 38 L CA -0.022 54.924 54.840 0.177 0.000 0.810 38 L CB 0.725 42.878 42.059 0.157 0.000 1.193 38 L HN 0.506 nan 8.230 nan 0.000 0.425 39 L N 5.862 127.216 121.223 0.217 0.000 2.410 39 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 39 L C -0.455 176.299 176.870 -0.193 0.000 0.983 39 L CA -0.864 53.992 54.840 0.025 0.000 0.822 39 L CB 1.811 43.847 42.059 -0.038 0.000 1.285 39 L HN 0.577 nan 8.230 nan 0.000 0.409 40 K N 1.851 122.009 120.400 -0.402 0.000 2.098 40 K HA 0.676 4.996 4.320 -0.000 0.000 0.258 40 K C -0.827 175.429 176.600 -0.572 0.000 0.973 40 K CA -0.746 55.028 56.287 -0.854 0.000 0.898 40 K CB 2.045 34.112 32.500 -0.721 0.000 1.057 40 K HN 0.263 nan 8.250 nan 0.000 0.447 41 V N 2.783 122.363 119.914 -0.557 0.000 2.546 41 V HA 0.175 4.294 4.120 -0.000 0.000 0.284 41 V C 0.619 176.625 176.094 -0.147 0.000 1.050 41 V CA -0.739 61.343 62.300 -0.364 0.000 0.981 41 V CB 1.000 32.672 31.823 -0.253 0.000 0.990 41 V HN 0.841 nan 8.190 nan 0.000 0.474 42 R N 2.959 123.395 120.500 -0.105 0.000 2.585 42 R HA 0.017 4.357 4.340 -0.000 0.000 0.275 42 R C 0.025 176.355 176.300 0.050 0.000 1.018 42 R CA -0.209 55.873 56.100 -0.029 0.000 1.072 42 R CB 0.378 30.671 30.300 -0.011 0.000 0.953 42 R HN 0.758 nan 8.270 nan 0.000 0.419 43 E N 1.993 122.245 120.200 0.086 0.000 2.316 43 E HA 0.012 4.362 4.350 -0.000 0.000 0.275 43 E C 0.406 177.055 176.600 0.082 0.000 1.029 43 E CA 0.245 56.746 56.400 0.169 0.000 0.871 43 E CB 1.438 31.243 29.700 0.175 0.000 1.022 43 E HN 0.685 nan 8.360 nan 0.000 0.418 44 T N 1.033 115.636 114.554 0.082 0.000 2.990 44 T HA 0.370 4.720 4.350 -0.000 0.000 0.249 44 T C 0.824 175.548 174.700 0.040 0.000 1.039 44 T CA 0.200 62.323 62.100 0.038 0.000 1.036 44 T CB 0.081 68.957 68.868 0.013 0.000 0.994 44 T HN 0.443 nan 8.240 nan 0.000 0.489 45 A N 3.545 126.417 122.820 0.088 0.000 2.540 45 A HA 0.511 4.831 4.320 -0.000 0.000 0.239 45 A C -2.118 175.436 177.584 -0.051 0.000 1.061 45 A CA -1.000 51.072 52.037 0.059 0.000 0.758 45 A CB -0.517 18.579 19.000 0.160 0.000 0.991 45 A HN 0.387 nan 8.150 nan 0.000 0.502 46 P HA 0.078 nan 4.420 nan 0.000 0.268 46 P C 0.610 177.823 177.300 -0.145 0.000 1.208 46 P CA -0.129 62.925 63.100 -0.077 0.000 0.777 46 P CB 0.538 32.210 31.700 -0.046 0.000 0.875 47 Q N 2.411 122.132 119.800 -0.132 0.000 2.084 47 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 47 Q C 0.662 176.562 176.000 -0.167 0.000 0.978 47 Q CA 2.104 57.807 55.803 -0.166 0.000 0.844 47 Q CB -0.981 27.686 28.738 -0.118 0.000 0.898 47 Q HN 0.549 nan 8.270 nan 0.000 0.426 48 D N -1.142 119.191 120.400 -0.111 0.000 2.395 48 D HA -0.009 4.630 4.640 -0.000 0.000 0.250 48 D C 0.657 176.907 176.300 -0.084 0.000 1.203 48 D CA 0.139 54.086 54.000 -0.087 0.000 0.872 48 D CB 0.117 40.885 40.800 -0.053 0.000 0.941 48 D HN 0.167 nan 8.370 nan 0.000 0.504 49 V N -0.468 119.363 119.914 -0.138 0.000 2.840 49 V HA 0.058 4.177 4.120 -0.000 0.000 0.234 49 V C 2.401 178.345 176.094 -0.250 0.000 1.159 49 V CA 0.020 62.251 62.300 -0.115 0.000 1.194 49 V CB -0.458 31.326 31.823 -0.065 0.000 0.971 49 V HN 0.129 nan 8.190 nan 0.000 0.494 50 I N 1.212 121.407 120.570 -0.626 0.000 2.143 50 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 50 I C 2.148 178.049 176.117 -0.361 0.000 1.068 50 I CA 2.038 62.783 61.300 -0.924 0.000 1.326 50 I CB -0.453 36.944 38.000 -1.004 0.000 1.028 50 I HN 0.351 nan 8.210 nan 0.000 0.412 51 D N 0.662 120.919 120.400 -0.237 0.000 2.265 51 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 51 D C 2.134 178.402 176.300 -0.053 0.000 0.977 51 D CA 1.401 55.329 54.000 -0.119 0.000 0.871 51 D CB -0.395 40.348 40.800 -0.095 0.000 0.925 51 D HN 0.497 nan 8.370 nan 0.000 0.485 52 G N -0.192 108.588 108.800 -0.033 0.000 2.572 52 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 52 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 52 G C 0.412 175.350 174.900 0.062 0.000 1.133 52 G CA 0.141 45.254 45.100 0.021 0.000 0.791 52 G HN 0.365 nan 8.290 nan 0.000 0.538 53 Q N -0.559 119.300 119.800 0.098 0.000 2.331 53 Q HA 0.474 4.813 4.340 -0.000 0.000 0.272 53 Q C -0.343 175.736 176.000 0.132 0.000 1.062 53 Q CA -0.756 55.125 55.803 0.130 0.000 0.806 53 Q CB 2.199 31.046 28.738 0.182 0.000 1.312 53 Q HN -0.003 nan 8.270 nan 0.000 0.431 54 D N 2.511 122.967 120.400 0.094 0.000 2.097 54 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 54 D C 1.762 178.124 176.300 0.103 0.000 0.984 54 D CA 2.101 56.146 54.000 0.076 0.000 0.826 54 D CB 0.058 40.889 40.800 0.052 0.000 0.973 54 D HN 0.701 nan 8.370 nan 0.000 0.460 55 A N 0.122 123.008 122.820 0.110 0.000 1.927 55 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 55 A C 2.163 179.854 177.584 0.178 0.000 1.185 55 A CA 1.688 53.789 52.037 0.108 0.000 0.639 55 A CB -1.354 17.688 19.000 0.071 0.000 0.820 55 A HN 0.594 nan 8.150 nan 0.000 0.451 56 W N 0.603 121.899 121.300 -0.006 0.000 2.408 56 W HA -0.076 4.583 4.660 -0.000 0.000 0.311 56 W C 2.198 178.705 176.519 -0.020 0.000 1.190 56 W CA 1.593 58.929 57.345 -0.015 0.000 1.321 56 W CB -0.744 28.713 29.460 -0.005 0.000 1.143 56 W HN 0.373 nan 8.180 nan 0.000 0.501 57 K N 0.193 120.686 120.400 0.156 0.000 2.044 57 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 57 K C 2.265 178.892 176.600 0.045 0.000 1.049 57 K CA 2.408 58.698 56.287 0.005 0.000 0.927 57 K CB -0.555 31.934 32.500 -0.018 0.000 0.713 57 K HN 0.022 nan 8.250 nan 0.000 0.443 58 A N 1.092 123.957 122.820 0.075 0.000 1.883 58 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 58 A C 1.949 179.577 177.584 0.072 0.000 1.186 58 A CA 2.128 54.202 52.037 0.063 0.000 0.624 58 A CB -0.938 18.100 19.000 0.064 0.000 0.822 58 A HN 0.502 nan 8.150 nan 0.000 0.444 59 N N -0.057 118.706 118.700 0.105 0.000 2.223 59 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 59 N C 1.427 176.959 175.510 0.036 0.000 1.016 59 N CA 1.604 54.709 53.050 0.091 0.000 0.863 59 N CB -0.403 38.144 38.487 0.101 0.000 0.983 59 N HN 0.535 nan 8.380 nan 0.000 0.429 60 I N -0.025 120.584 120.570 0.065 0.000 2.252 60 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 60 I C 2.203 178.304 176.117 -0.028 0.000 1.102 60 I CA 1.034 62.337 61.300 0.005 0.000 1.385 60 I CB -0.233 37.765 38.000 -0.005 0.000 1.064 60 I HN 0.199 nan 8.210 nan 0.000 0.414 61 E N 1.632 121.828 120.200 -0.007 0.000 2.110 61 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 61 E C 1.192 177.796 176.600 0.006 0.000 0.988 61 E CA 0.959 57.356 56.400 -0.005 0.000 0.804 61 E CB -0.130 29.573 29.700 0.004 0.000 0.745 61 E HN 0.434 nan 8.360 nan 0.000 0.458 65 D N 1.154 121.552 120.400 -0.004 0.000 2.325 65 D HA 0.129 4.769 4.640 -0.000 0.000 0.225 65 D C -0.610 175.701 176.300 0.017 0.000 1.096 65 D CA 0.179 54.184 54.000 0.008 0.000 0.844 65 D CB 0.995 41.809 40.800 0.022 0.000 0.925 65 D HN -0.072 nan 8.370 nan 0.000 0.513 66 V N 2.890 122.809 119.914 0.009 0.000 2.432 66 V HA 0.273 4.392 4.120 -0.000 0.000 0.275 66 V C -1.795 174.287 176.094 -0.020 0.000 1.043 66 V CA -1.634 60.684 62.300 0.030 0.000 0.925 66 V CB 1.448 33.312 31.823 0.068 0.000 0.985 66 V HN 0.042 nan 8.190 nan 0.000 0.466 67 P HA 0.189 nan 4.420 nan 0.000 0.272 67 P C -0.534 176.716 177.300 -0.084 0.000 1.240 67 P CA -0.412 62.659 63.100 -0.049 0.000 0.791 67 P CB 1.010 32.681 31.700 -0.049 0.000 0.978 68 E N 0.004 120.150 120.200 -0.090 0.000 2.174 68 E HA 0.454 4.804 4.350 -0.000 0.000 0.282 68 E C -0.296 176.232 176.600 -0.120 0.000 0.992 68 E CA -0.841 55.485 56.400 -0.123 0.000 0.803 68 E CB 1.103 30.750 29.700 -0.088 0.000 1.090 68 E HN 0.485 nan 8.360 nan 0.000 0.396 69 A N 3.220 125.914 122.820 -0.210 0.000 2.483 69 A HA 0.357 4.677 4.320 -0.000 0.000 0.238 69 A C 0.023 177.602 177.584 -0.009 0.000 1.070 69 A CA 0.201 52.115 52.037 -0.205 0.000 0.770 69 A CB 0.329 18.988 19.000 -0.567 0.000 1.008 69 A HN 0.676 nan 8.150 nan 0.000 0.497 70 T N -0.997 113.669 114.554 0.186 0.000 2.853 70 T HA 0.564 4.914 4.350 -0.000 0.000 0.311 70 T C -2.603 172.286 174.700 0.315 0.000 1.307 70 T CA -1.193 61.085 62.100 0.296 0.000 1.019 70 T CB 1.379 70.325 68.868 0.130 0.000 1.264 70 T HN 0.194 nan 8.240 nan 0.000 0.497 71 P HA -0.057 nan 4.420 nan 0.000 0.218 71 P C 1.534 178.898 177.300 0.107 0.000 1.146 71 P CA 1.456 64.609 63.100 0.088 0.000 0.813 71 P CB -0.240 31.454 31.700 -0.011 0.000 0.778 72 A N -0.269 122.617 122.820 0.110 0.000 2.014 72 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 72 A C 1.891 179.583 177.584 0.179 0.000 1.163 72 A CA 1.505 53.609 52.037 0.113 0.000 0.652 72 A CB -1.025 18.024 19.000 0.081 0.000 0.808 72 A HN 0.111 nan 8.150 nan 0.000 0.449 73 D N 0.447 120.962 120.400 0.191 0.000 2.178 73 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 73 D C 1.882 178.421 176.300 0.399 0.000 0.980 73 D CA 1.025 55.186 54.000 0.267 0.000 0.842 73 D CB -0.246 40.666 40.800 0.187 0.000 0.948 73 D HN 0.496 nan 8.370 nan 0.000 0.472 74 L N 0.631 122.032 121.223 0.297 0.000 2.109 74 L HA -0.063 4.276 4.340 -0.000 0.000 0.207 74 L C 2.504 179.461 176.870 0.145 0.000 1.086 74 L CA 0.807 55.785 54.840 0.230 0.000 0.760 74 L CB -0.415 41.732 42.059 0.147 0.000 0.910 74 L HN -0.029 nan 8.230 nan 0.000 0.437 75 E N 0.032 120.312 120.200 0.132 0.000 2.110 75 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 75 E C 2.086 178.768 176.600 0.136 0.000 0.988 75 E CA 1.409 57.865 56.400 0.093 0.000 0.804 75 E CB -0.155 29.593 29.700 0.079 0.000 0.745 75 E HN 0.509 nan 8.360 nan 0.000 0.458 76 W N 1.590 122.910 121.300 0.034 0.000 2.363 76 W HA -0.009 4.651 4.660 -0.000 0.000 0.296 76 W C 0.619 177.164 176.519 0.043 0.000 1.212 76 W CA 1.261 58.628 57.345 0.037 0.000 1.260 76 W CB -0.291 29.195 29.460 0.043 0.000 1.131 76 W HN -0.023 nan 8.180 nan 0.000 0.530 77 A N 0.831 123.645 122.820 -0.010 0.000 2.351 77 A HA 0.235 4.555 4.320 -0.000 0.000 0.257 77 A C 0.741 178.177 177.584 -0.246 0.000 1.087 77 A CA 0.188 52.042 52.037 -0.306 0.000 0.798 77 A CB 0.579 19.655 19.000 0.126 0.000 1.033 77 A HN 0.429 nan 8.150 nan 0.000 0.488 78 E N 0.007 120.038 120.200 -0.282 0.000 2.330 78 E HA 0.319 4.668 4.350 -0.000 0.000 0.200 78 E C 0.392 176.961 176.600 -0.052 0.000 0.922 78 E CA 0.684 56.995 56.400 -0.148 0.000 0.935 78 E CB 0.583 30.180 29.700 -0.172 0.000 0.917 78 E HN 0.754 nan 8.360 nan 0.000 0.491 79 A N 1.258 124.051 122.820 -0.044 0.000 2.355 79 A HA 0.588 4.907 4.320 -0.000 0.000 0.317 79 A C -0.932 176.692 177.584 0.066 0.000 1.094 79 A CA -0.626 51.423 52.037 0.020 0.000 0.764 79 A CB 0.868 19.869 19.000 0.001 0.000 1.230 79 A HN 0.037 nan 8.150 nan 0.000 0.448 80 I N 1.915 122.537 120.570 0.086 0.000 2.530 80 I HA 0.560 4.730 4.170 -0.000 0.000 0.297 80 I C -0.664 175.380 176.117 -0.122 0.000 1.011 80 I CA -0.930 60.429 61.300 0.098 0.000 1.107 80 I CB 1.410 39.541 38.000 0.218 0.000 1.285 80 I HN 0.257 nan 8.210 nan 0.000 0.436 81 V N 5.766 125.663 119.914 -0.030 0.000 2.488 81 V HA 0.401 4.521 4.120 -0.000 0.000 0.293 81 V C -0.774 175.427 176.094 0.178 0.000 1.027 81 V CA -0.479 61.748 62.300 -0.123 0.000 0.862 81 V CB 1.844 33.657 31.823 -0.017 0.000 1.008 81 V HN 0.348 nan 8.190 nan 0.000 0.428 82 F N 2.654 122.449 119.950 -0.258 0.000 2.404 82 F HA 0.707 5.233 4.527 -0.000 0.000 0.339 82 F C 0.618 176.411 175.800 -0.012 0.000 1.105 82 F CA -0.912 57.088 58.000 -0.001 0.000 1.087 82 F CB 1.980 41.096 39.000 0.194 0.000 1.143 82 F HN 0.433 nan 8.300 nan 0.000 0.491 83 S N 2.396 118.229 115.700 0.222 0.000 2.594 83 S HA 0.656 5.125 4.470 -0.000 0.000 0.296 83 S C -1.013 173.678 174.600 0.152 0.000 1.124 83 S CA -0.313 57.981 58.200 0.157 0.000 1.011 83 S CB 1.258 64.553 63.200 0.159 0.000 1.016 83 S HN 0.650 nan 8.310 nan 0.000 0.485 84 S N 5.064 120.838 115.700 0.124 0.000 2.572 84 S HA 0.703 5.173 4.470 -0.000 0.000 0.274 84 S C -2.987 171.669 174.600 0.094 0.000 1.150 84 S CA -1.350 56.928 58.200 0.129 0.000 0.944 84 S CB 1.527 64.788 63.200 0.102 0.000 1.071 84 S HN 0.605 nan 8.310 nan 0.000 0.479 85 P HA 0.123 nan 4.420 nan 0.000 0.268 85 P C 0.011 177.322 177.300 0.018 0.000 1.208 85 P CA 0.027 63.152 63.100 0.040 0.000 0.777 85 P CB -0.030 31.684 31.700 0.024 0.000 0.875 86 T N -0.219 114.327 114.554 -0.013 0.000 2.913 86 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 86 T C -0.049 174.603 174.700 -0.080 0.000 1.008 86 T CA -0.666 61.419 62.100 -0.026 0.000 1.067 86 T CB 0.766 69.622 68.868 -0.020 0.000 0.996 86 T HN 0.357 nan 8.240 nan 0.000 0.513 87 R N 1.503 121.955 120.500 -0.080 0.000 2.575 87 R HA 0.431 4.771 4.340 -0.000 0.000 0.292 87 R C -1.019 175.249 176.300 -0.052 0.000 1.246 87 R CA -0.762 55.236 56.100 -0.170 0.000 0.973 87 R CB -0.025 30.211 30.300 -0.107 0.000 1.187 87 R HN 0.678 nan 8.270 nan 0.000 0.478 88 F N 2.705 122.650 119.950 -0.008 0.000 3.067 88 F HA -0.250 4.277 4.527 0.000 0.000 0.279 88 F C 1.332 177.129 175.800 -0.006 0.000 0.945 88 F CA 1.610 59.606 58.000 -0.006 0.000 0.948 88 F CB -1.553 37.443 39.000 -0.007 0.000 0.898 88 F HN 0.950 nan 8.300 nan 0.000 0.746 89 G N -1.664 107.198 108.800 0.103 0.000 2.284 89 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.247 89 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.247 89 G C 0.818 175.747 174.900 0.049 0.000 1.012 89 G CA 0.181 45.322 45.100 0.069 0.000 0.618 89 G HN 1.394 nan 8.290 nan 0.000 0.521 90 G N -0.172 108.664 108.800 0.059 0.000 2.613 90 G HA2 0.827 4.787 3.960 -0.000 0.000 0.303 90 G HA3 0.827 4.787 3.960 -0.000 0.000 0.303 90 G C 0.413 175.328 174.900 0.025 0.000 1.312 90 G CA 0.327 45.449 45.100 0.037 0.000 1.036 90 G HN 1.436 nan 8.290 nan 0.000 0.513 91 A N -0.610 122.221 122.820 0.018 0.000 2.296 91 A HA 0.623 4.943 4.320 -0.000 0.000 0.264 91 A C 1.126 178.701 177.584 -0.016 0.000 1.097 91 A CA 0.408 52.452 52.037 0.012 0.000 0.811 91 A CB -0.222 18.795 19.000 0.029 0.000 1.072 91 A HN 1.404 nan 8.150 nan 0.000 0.495 92 T N -1.106 113.417 114.554 -0.050 0.000 2.860 92 T HA 0.285 4.635 4.350 -0.000 0.000 0.299 92 T C 1.365 175.977 174.700 -0.146 0.000 1.045 92 T CA 0.182 62.206 62.100 -0.126 0.000 1.071 92 T CB 0.844 69.556 68.868 -0.261 0.000 0.985 92 T HN 1.366 nan 8.240 nan 0.000 0.537 93 S N 1.288 116.903 115.700 -0.142 0.000 2.383 93 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 93 S C 0.971 175.473 174.600 -0.164 0.000 1.026 93 S CA 0.412 58.547 58.200 -0.108 0.000 0.981 93 S CB -0.658 62.505 63.200 -0.061 0.000 0.818 93 S HN 0.796 nan 8.310 nan 0.000 0.472 97 A N 1.288 124.108 122.820 0.001 0.000 1.917 97 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 97 A C 1.847 179.461 177.584 0.049 0.000 1.182 97 A CA 1.890 53.933 52.037 0.011 0.000 0.633 97 A CB -0.698 18.304 19.000 0.003 0.000 0.819 97 A HN 0.256 nan 8.150 nan 0.000 0.448 98 F N 0.476 120.390 119.950 -0.061 0.000 2.171 98 F HA -0.118 4.408 4.527 -0.000 0.000 0.300 98 F C 1.868 177.669 175.800 0.002 0.000 1.090 98 F CA 1.537 59.508 58.000 -0.049 0.000 1.293 98 F CB -0.225 38.714 39.000 -0.101 0.000 1.013 98 F HN 0.190 nan 8.300 nan 0.000 0.486 99 I N 0.246 120.726 120.570 -0.150 0.000 2.286 99 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 99 I C 1.379 177.424 176.117 -0.120 0.000 1.104 99 I CA 1.313 62.536 61.300 -0.129 0.000 1.397 99 I CB -0.579 37.488 38.000 0.111 0.000 1.072 99 I HN -0.024 nan 8.210 nan 0.000 0.417 100 D N 0.193 120.543 120.400 -0.084 0.000 2.392 100 D HA -0.105 4.535 4.640 -0.000 0.000 0.228 100 D C 1.674 177.922 176.300 -0.088 0.000 1.003 100 D CA 1.039 54.993 54.000 -0.076 0.000 0.917 100 D CB -0.224 40.544 40.800 -0.054 0.000 0.890 100 D HN 0.387 nan 8.370 nan 0.000 0.532 101 T N -2.782 111.691 114.554 -0.136 0.000 3.174 101 T HA 0.203 4.553 4.350 -0.000 0.000 0.269 101 T C 1.065 175.674 174.700 -0.152 0.000 1.017 101 T CA -0.289 61.739 62.100 -0.121 0.000 0.899 101 T CB -0.339 68.468 68.868 -0.101 0.000 1.077 101 T HN 0.059 nan 8.240 nan 0.000 0.552 102 L N 0.676 121.796 121.223 -0.171 0.000 2.791 102 L HA 0.453 4.793 4.340 -0.000 0.000 0.239 102 L C 2.307 179.159 176.870 -0.031 0.000 1.203 102 L CA -0.190 54.553 54.840 -0.160 0.000 1.002 102 L CB -0.130 41.771 42.059 -0.264 0.000 1.295 102 L HN 0.454 nan 8.230 nan 0.000 0.504 103 G N 0.456 109.256 108.800 -0.000 0.000 2.414 103 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 103 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 103 G C 1.505 176.517 174.900 0.186 0.000 1.188 103 G CA 0.840 45.992 45.100 0.087 0.000 0.783 103 G HN 0.458 nan 8.290 nan 0.000 0.537 104 G N 0.303 109.157 108.800 0.091 0.000 2.448 104 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.218 104 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.218 104 G C 1.702 176.633 174.900 0.051 0.000 1.135 104 G CA 0.682 45.827 45.100 0.075 0.000 0.784 104 G HN 0.367 nan 8.290 nan 0.000 0.543 105 L N -0.856 120.384 121.223 0.029 0.000 2.240 105 L HA 0.215 4.555 4.340 -0.000 0.000 0.211 105 L C 2.315 179.176 176.870 -0.015 0.000 1.106 105 L CA 1.026 55.854 54.840 -0.019 0.000 0.793 105 L CB -0.226 41.794 42.059 -0.065 0.000 0.927 105 L HN 0.477 nan 8.230 nan 0.000 0.446 106 W N -0.207 121.012 121.300 -0.135 0.000 2.408 106 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 106 W C 2.623 179.121 176.519 -0.035 0.000 1.190 106 W CA 1.874 59.157 57.345 -0.103 0.000 1.321 106 W CB -0.475 28.955 29.460 -0.050 0.000 1.143 106 W HN 0.236 nan 8.180 nan 0.000 0.501 107 S N 0.162 115.829 115.700 -0.055 0.000 2.402 107 S HA -0.240 4.229 4.470 -0.000 0.000 0.229 107 S C 1.944 176.377 174.600 -0.277 0.000 1.021 107 S CA 1.390 59.384 58.200 -0.344 0.000 0.974 107 S CB -1.451 61.764 63.200 0.024 0.000 0.800 107 S HN 0.395 nan 8.310 nan 0.000 0.484 108 S N 1.505 117.116 115.700 -0.149 0.000 2.493 108 S HA 0.168 4.638 4.470 -0.000 0.000 0.243 108 S C 1.795 176.297 174.600 -0.164 0.000 0.991 108 S CA 0.980 59.105 58.200 -0.124 0.000 0.957 108 S CB -1.188 61.970 63.200 -0.069 0.000 0.756 108 S HN 1.497 nan 8.310 nan 0.000 0.521 109 G N 1.144 109.795 108.800 -0.249 0.000 2.162 109 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.260 109 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.260 109 G C 0.655 175.469 174.900 -0.144 0.000 0.976 109 G CA 0.529 45.485 45.100 -0.239 0.000 0.655 109 G HN 0.591 nan 8.290 nan 0.000 0.533 110 K N -0.478 119.851 120.400 -0.118 0.000 2.459 110 K HA 0.370 4.690 4.320 -0.000 0.000 0.193 110 K C 2.246 178.800 176.600 -0.076 0.000 1.030 110 K CA 0.351 56.592 56.287 -0.077 0.000 1.026 110 K CB 0.033 32.499 32.500 -0.057 0.000 0.809 110 K HN 0.459 nan 8.250 nan 0.000 0.504 111 L N 0.861 122.021 121.223 -0.104 0.000 2.270 111 L HA 0.064 4.403 4.340 -0.000 0.000 0.210 111 L C 0.980 177.870 176.870 0.035 0.000 1.104 111 L CA -0.317 54.462 54.840 -0.102 0.000 0.804 111 L CB -0.204 41.684 42.059 -0.285 0.000 0.937 111 L HN 0.045 nan 8.230 nan 0.000 0.450 112 A N 0.732 123.567 122.820 0.025 0.000 2.565 112 A HA 0.013 4.332 4.320 -0.000 0.000 0.237 112 A C 0.812 178.425 177.584 0.049 0.000 1.053 112 A CA 0.298 52.368 52.037 0.055 0.000 0.755 112 A CB -0.083 18.919 19.000 0.003 0.000 0.980 112 A HN 0.625 nan 8.150 nan 0.000 0.506 113 N N -0.921 117.822 118.700 0.071 0.000 2.948 113 N HA -0.119 4.621 4.740 -0.000 0.000 0.239 113 N C -0.455 175.092 175.510 0.062 0.000 0.954 113 N CA 1.487 54.570 53.050 0.055 0.000 0.941 113 N CB -1.058 37.444 38.487 0.024 0.000 1.101 113 N HN 0.784 nan 8.380 nan 0.000 0.579 114 K N 1.408 121.865 120.400 0.094 0.000 2.202 114 K HA 0.264 4.584 4.320 -0.000 0.000 0.264 114 K C 0.563 177.250 176.600 0.144 0.000 1.010 114 K CA 0.120 56.468 56.287 0.103 0.000 0.940 114 K CB 0.544 33.123 32.500 0.131 0.000 0.983 114 K HN -0.039 nan 8.250 nan 0.000 0.475 115 T N 2.308 116.933 114.554 0.119 0.000 2.869 115 T HA 0.346 4.696 4.350 -0.000 0.000 0.295 115 T C -0.588 174.239 174.700 0.212 0.000 0.987 115 T CA -0.138 62.043 62.100 0.135 0.000 1.109 115 T CB 0.033 68.942 68.868 0.068 0.000 0.932 115 T HN 0.361 nan 8.240 nan 0.000 0.518 116 F N 2.820 122.808 119.950 0.063 0.000 2.561 116 F HA 0.587 5.114 4.527 -0.000 0.000 0.313 116 F C 0.034 175.894 175.800 0.099 0.000 1.126 116 F CA -0.454 57.571 58.000 0.042 0.000 0.918 116 F CB 1.494 40.501 39.000 0.012 0.000 1.199 116 F HN 0.656 nan 8.300 nan 0.000 0.444 117 S N 4.466 119.873 115.700 -0.489 0.000 2.851 117 S HA 1.032 5.502 4.470 -0.000 0.000 0.313 117 S C -1.071 173.122 174.600 -0.679 0.000 1.163 117 S CA -0.171 57.891 58.200 -0.230 0.000 0.850 117 S CB 1.654 64.832 63.200 -0.037 0.000 1.245 117 S HN 1.476 nan 8.310 nan 0.000 0.558 121 S N 0.477 116.190 115.700 0.022 0.000 2.556 121 S HA 0.990 5.460 4.470 -0.000 0.000 0.271 121 S C -0.801 173.796 174.600 -0.005 0.000 1.135 121 S CA -0.216 57.988 58.200 0.007 0.000 0.858 121 S CB 1.715 64.913 63.200 -0.002 0.000 1.114 121 S HN 1.637 nan 8.310 nan 0.000 0.468 122 A N 0.822 123.635 122.820 -0.010 0.000 2.599 122 A HA 0.670 4.989 4.320 -0.000 0.000 0.290 122 A C 0.325 177.896 177.584 -0.022 0.000 1.101 122 A CA -0.692 51.332 52.037 -0.022 0.000 0.674 122 A CB 0.678 19.671 19.000 -0.012 0.000 1.277 122 A HN 0.707 nan 8.150 nan 0.000 0.419 123 Q N 0.288 120.070 119.800 -0.030 0.000 2.016 123 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 123 Q C -0.064 175.931 176.000 -0.009 0.000 0.978 123 Q CA 1.087 56.876 55.803 -0.023 0.000 0.833 123 Q CB -0.093 28.628 28.738 -0.029 0.000 0.895 123 Q HN 0.753 nan 8.270 nan 0.000 0.427 124 N N 0.502 119.200 118.700 -0.004 0.000 2.487 124 N HA 0.069 4.809 4.740 -0.000 0.000 0.292 124 N C 1.301 176.820 175.510 0.015 0.000 1.108 124 N CA 0.083 53.137 53.050 0.007 0.000 0.956 124 N CB 1.982 40.475 38.487 0.011 0.000 1.176 124 N HN -0.089 nan 8.380 nan 0.000 0.484 125 V N 0.444 120.369 119.914 0.020 0.000 2.370 125 V HA -0.275 3.845 4.120 -0.000 0.000 0.252 125 V C 0.781 176.896 176.094 0.035 0.000 1.068 125 V CA 1.664 63.980 62.300 0.028 0.000 1.061 125 V CB -0.833 31.008 31.823 0.031 0.000 0.656 125 V HN 0.654 nan 8.190 nan 0.000 0.455 126 N N 0.539 119.259 118.700 0.035 0.000 2.338 126 N HA 0.404 5.143 4.740 -0.000 0.000 0.251 126 N C 0.959 176.491 175.510 0.037 0.000 1.199 126 N CA 0.454 53.529 53.050 0.042 0.000 0.879 126 N CB 0.797 39.310 38.487 0.043 0.000 1.159 126 N HN 0.556 nan 8.380 nan 0.000 0.514 127 G N 0.138 108.956 108.800 0.029 0.000 3.709 127 G HA2 0.414 4.374 3.960 -0.000 0.000 0.272 127 G HA3 0.414 4.374 3.960 -0.000 0.000 0.272 127 G C 0.949 175.863 174.900 0.023 0.000 1.259 127 G CA -0.076 45.039 45.100 0.024 0.000 1.512 127 G HN 0.281 nan 8.290 nan 0.000 0.625 128 G N -0.197 108.623 108.800 0.033 0.000 2.131 128 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.223 128 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.223 128 G C 0.920 175.840 174.900 0.034 0.000 0.990 128 G CA 0.322 45.441 45.100 0.032 0.000 0.671 128 G HN 0.545 nan 8.290 nan 0.000 0.521 129 Q N -0.598 119.228 119.800 0.044 0.000 2.369 129 Q HA 0.024 4.364 4.340 -0.000 0.000 0.206 129 Q C 2.182 178.234 176.000 0.085 0.000 0.963 129 Q CA 1.522 57.359 55.803 0.057 0.000 0.894 129 Q CB 0.078 28.851 28.738 0.057 0.000 0.965 129 Q HN 0.810 nan 8.270 nan 0.000 0.475 130 E N -0.541 119.709 120.200 0.084 0.000 2.110 130 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 130 E C 2.099 178.671 176.600 -0.046 0.000 0.950 130 E CA 1.205 57.654 56.400 0.082 0.000 0.840 130 E CB 0.055 29.837 29.700 0.136 0.000 0.809 130 E HN 0.323 nan 8.360 nan 0.000 0.465 131 T N -0.095 114.438 114.554 -0.035 0.000 2.685 131 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 131 T C 2.083 176.770 174.700 -0.023 0.000 1.034 131 T CA 1.959 64.031 62.100 -0.046 0.000 1.149 131 T CB -1.020 67.842 68.868 -0.010 0.000 0.860 131 T HN -0.015 nan 8.240 nan 0.000 0.449 132 T N 2.368 116.925 114.554 0.005 0.000 2.759 132 T HA 0.077 4.426 4.350 -0.000 0.000 0.269 132 T C 1.903 176.615 174.700 0.020 0.000 1.042 132 T CA 1.335 63.446 62.100 0.017 0.000 1.140 132 T CB -0.501 68.382 68.868 0.026 0.000 0.864 132 T HN 0.361 nan 8.240 nan 0.000 0.455 133 L N 0.702 121.944 121.223 0.033 0.000 2.109 133 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 133 L C 2.910 179.841 176.870 0.101 0.000 1.086 133 L CA 1.163 56.033 54.840 0.050 0.000 0.760 133 L CB -0.633 41.532 42.059 0.177 0.000 0.910 133 L HN 0.277 nan 8.230 nan 0.000 0.437 134 Q N 0.308 120.134 119.800 0.042 0.000 2.096 134 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 134 Q C 2.210 178.232 176.000 0.037 0.000 0.982 134 Q CA 2.639 58.455 55.803 0.022 0.000 0.850 134 Q CB -0.082 28.575 28.738 -0.135 0.000 0.901 134 Q HN 0.638 nan 8.270 nan 0.000 0.422 135 T N -1.201 113.354 114.554 0.002 0.000 2.777 135 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 135 T C 1.925 176.604 174.700 -0.036 0.000 1.040 135 T CA 1.171 63.261 62.100 -0.017 0.000 1.141 135 T CB -0.467 68.393 68.868 -0.014 0.000 0.868 135 T HN 0.319 nan 8.240 nan 0.000 0.444 136 L N -0.717 120.491 121.223 -0.026 0.000 2.201 136 L HA 0.111 4.451 4.340 -0.000 0.000 0.212 136 L C 1.102 177.865 176.870 -0.178 0.000 1.105 136 L CA 0.629 55.447 54.840 -0.038 0.000 0.775 136 L CB -0.468 41.618 42.059 0.045 0.000 0.913 136 L HN 0.264 nan 8.230 nan 0.000 0.440 143 W N 1.886 123.340 121.300 0.256 0.000 2.584 143 W HA 0.308 4.968 4.660 -0.000 0.000 0.264 143 W C 1.531 178.131 176.519 0.136 0.000 1.264 143 W CA 1.505 59.013 57.345 0.271 0.000 1.306 143 W CB -0.515 29.022 29.460 0.128 0.000 1.110 143 W HN 0.406 nan 8.180 nan 0.000 0.606 144 G N 0.451 109.412 108.800 0.268 0.000 2.248 144 G HA2 0.008 3.968 3.960 -0.000 0.000 0.263 144 G HA3 0.008 3.968 3.960 -0.000 0.000 0.263 144 G C 0.408 175.395 174.900 0.144 0.000 1.082 144 G CA -0.122 45.066 45.100 0.147 0.000 0.863 144 G HN 0.456 nan 8.290 nan 0.000 0.495 145 A N -1.028 121.883 122.820 0.151 0.000 2.296 145 A HA 0.842 5.162 4.320 -0.000 0.000 0.264 145 A C 0.857 178.503 177.584 0.105 0.000 1.097 145 A CA 0.268 52.398 52.037 0.156 0.000 0.811 145 A CB 1.331 20.428 19.000 0.162 0.000 1.072 145 A HN 1.927 nan 8.150 nan 0.000 0.495 146 V N 1.568 121.551 119.914 0.115 0.000 2.347 146 V HA 0.583 4.703 4.120 -0.000 0.000 0.280 146 V C -0.603 175.568 176.094 0.128 0.000 1.021 146 V CA -0.551 61.803 62.300 0.090 0.000 0.847 146 V CB 0.115 31.976 31.823 0.063 0.000 0.990 146 V HN 0.616 nan 8.190 nan 0.000 0.444 147 L N 6.275 127.568 121.223 0.117 0.000 2.305 147 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 147 L C 0.635 177.562 176.870 0.096 0.000 1.085 147 L CA -0.149 54.797 54.840 0.176 0.000 0.813 147 L CB 1.651 43.797 42.059 0.146 0.000 1.157 147 L HN 0.852 nan 8.230 nan 0.000 0.436 148 T N -0.160 114.467 114.554 0.121 0.000 3.410 148 T HA 0.393 4.743 4.350 -0.000 0.000 0.328 148 T C -2.418 172.304 174.700 0.036 0.000 1.567 148 T CA -1.680 60.448 62.100 0.046 0.000 1.626 148 T CB 0.416 69.302 68.868 0.031 0.000 0.939 148 T HN 0.220 nan 8.240 nan 0.000 0.656 149 P HA 0.290 nan 4.420 nan 0.000 0.274 149 P C -1.798 175.471 177.300 -0.053 0.000 1.237 149 P CA -1.508 61.589 63.100 -0.006 0.000 0.793 149 P CB 0.811 32.431 31.700 -0.132 0.000 0.977 150 P HA -0.058 nan 4.420 nan 0.000 0.220 150 P C 0.943 178.194 177.300 -0.081 0.000 1.152 150 P CA 1.304 64.359 63.100 -0.075 0.000 0.812 150 P CB -0.333 31.340 31.700 -0.046 0.000 0.792 151 G N 0.364 109.048 108.800 -0.194 0.000 2.598 151 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.269 151 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.269 151 G C -0.959 173.679 174.900 -0.436 0.000 1.289 151 G CA -0.142 44.760 45.100 -0.329 0.000 0.926 151 G HN 0.241 nan 8.290 nan 0.000 0.567 152 Y N 1.129 121.319 120.300 -0.183 0.000 2.477 152 Y HA 0.504 5.054 4.550 -0.000 0.000 0.349 152 Y C 1.447 177.279 175.900 -0.114 0.000 0.977 152 Y CA 0.229 58.166 58.100 -0.272 0.000 1.214 152 Y CB 1.346 39.558 38.460 -0.413 0.000 1.124 152 Y HN 0.737 nan 8.280 nan 0.000 0.521 153 T N -2.014 112.567 114.554 0.045 0.000 3.337 153 T HA 0.417 4.767 4.350 -0.000 0.000 0.299 153 T C -0.526 174.145 174.700 -0.048 0.000 0.998 153 T CA -0.356 61.793 62.100 0.080 0.000 0.948 153 T CB -0.052 68.929 68.868 0.189 0.000 1.170 153 T HN 0.433 nan 8.240 nan 0.000 0.508 154 D N -0.042 120.302 120.400 -0.094 0.000 2.742 154 D HA 0.201 4.840 4.640 -0.000 0.000 0.262 154 D C 0.383 176.736 176.300 0.088 0.000 1.240 154 D CA -0.661 53.279 54.000 -0.100 0.000 0.752 154 D CB 1.397 41.961 40.800 -0.393 0.000 1.290 154 D HN 0.071 nan 8.370 nan 0.000 0.420 155 E N 0.083 120.373 120.200 0.151 0.000 2.274 155 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 155 E C 1.564 178.277 176.600 0.188 0.000 0.996 155 E CA 0.639 57.210 56.400 0.286 0.000 0.840 155 E CB 0.295 30.067 29.700 0.122 0.000 0.772 155 E HN 0.163 nan 8.360 nan 0.000 0.491 156 V N 0.852 120.787 119.914 0.035 0.000 2.490 156 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 156 V C 1.962 178.054 176.094 -0.003 0.000 1.061 156 V CA 1.142 63.443 62.300 0.001 0.000 1.064 156 V CB -0.282 31.509 31.823 -0.054 0.000 0.670 156 V HN 0.349 nan 8.190 nan 0.000 0.461 157 I N -0.321 120.209 120.570 -0.067 0.000 2.113 157 I HA -0.203 3.966 4.170 -0.000 0.000 0.238 157 I C 2.409 178.490 176.117 -0.060 0.000 1.070 157 I CA 2.001 63.229 61.300 -0.120 0.000 1.332 157 I CB -1.572 36.274 38.000 -0.256 0.000 1.044 157 I HN 0.300 nan 8.210 nan 0.000 0.402 158 F N 1.309 121.313 119.950 0.090 0.000 2.063 158 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 158 F C 2.497 178.320 175.800 0.038 0.000 1.109 158 F CA 1.591 59.633 58.000 0.071 0.000 1.212 158 F CB -0.641 38.373 39.000 0.024 0.000 0.973 158 F HN 0.027 nan 8.300 nan 0.000 0.480 159 K N 0.118 120.643 120.400 0.208 0.000 2.555 159 K HA -0.062 4.258 4.320 -0.000 0.000 0.193 159 K C 1.579 178.222 176.600 0.071 0.000 1.032 159 K CA 1.117 57.472 56.287 0.114 0.000 1.004 159 K CB -0.226 32.323 32.500 0.082 0.000 0.804 159 K HN 0.330 nan 8.250 nan 0.000 0.496 160 S N -2.062 113.674 115.700 0.061 0.000 2.539 160 S HA 0.203 4.673 4.470 -0.000 0.000 0.221 160 S C 1.089 175.712 174.600 0.038 0.000 0.987 160 S CA 0.197 58.419 58.200 0.037 0.000 0.929 160 S CB 1.032 64.243 63.200 0.019 0.000 0.832 160 S HN 0.316 nan 8.310 nan 0.000 0.492 161 G N 0.550 109.385 108.800 0.059 0.000 2.192 161 G HA2 0.176 4.136 3.960 -0.000 0.000 0.193 161 G HA3 0.176 4.136 3.960 -0.000 0.000 0.193 161 G C 0.755 175.696 174.900 0.068 0.000 0.999 161 G CA -0.165 44.972 45.100 0.061 0.000 0.659 161 G HN 1.759 nan 8.290 nan 0.000 0.503 162 G N -0.178 108.654 108.800 0.052 0.000 2.387 162 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.270 162 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.270 162 G C -0.314 174.552 174.900 -0.055 0.000 0.957 162 G CA 0.621 45.746 45.100 0.042 0.000 1.352 162 G HN 1.291 nan 8.290 nan 0.000 0.457 163 N N 2.078 120.679 118.700 -0.165 0.000 2.558 163 N HA 0.444 5.184 4.740 -0.000 0.000 0.242 163 N C -0.597 174.669 175.510 -0.408 0.000 0.979 163 N CA -2.267 50.658 53.050 -0.207 0.000 0.931 163 N CB 1.851 40.310 38.487 -0.047 0.000 1.122 163 N HN 0.184 nan 8.380 nan 0.000 0.508 164 P HA -0.059 nan 4.420 nan 0.000 0.225 164 P C 0.728 177.730 177.300 -0.498 0.000 1.156 164 P CA 0.977 63.562 63.100 -0.858 0.000 0.787 164 P CB 0.197 31.187 31.700 -1.183 0.000 0.802 165 Y N 0.355 120.571 120.300 -0.140 0.000 2.314 165 Y HA 0.225 4.775 4.550 -0.000 0.000 0.293 165 Y C 1.745 177.714 175.900 0.115 0.000 1.129 165 Y CA 0.601 58.690 58.100 -0.019 0.000 1.201 165 Y CB -0.214 38.286 38.460 0.067 0.000 0.999 165 Y HN 0.041 nan 8.280 nan 0.000 0.541 166 G N -1.236 107.668 108.800 0.173 0.000 2.328 166 G HA2 0.473 4.433 3.960 -0.000 0.000 0.295 166 G HA3 0.473 4.433 3.960 -0.000 0.000 0.295 166 G C -1.652 173.283 174.900 0.058 0.000 1.413 166 G CA -0.691 44.486 45.100 0.127 0.000 0.817 166 G HN 0.208 nan 8.290 nan 0.000 0.546 167 A N -0.163 122.678 122.820 0.036 0.000 2.498 167 A HA 0.651 4.971 4.320 -0.000 0.000 0.239 167 A C 0.877 178.481 177.584 0.033 0.000 1.068 167 A CA 1.003 53.053 52.037 0.022 0.000 0.766 167 A CB -0.014 18.993 19.000 0.012 0.000 1.003 167 A HN 2.323 nan 8.150 nan 0.000 0.497 168 S N 0.563 116.279 115.700 0.027 0.000 2.546 168 S HA 0.631 5.101 4.470 -0.000 0.000 0.272 168 S C -1.093 173.519 174.600 0.019 0.000 1.140 168 S CA -0.666 57.553 58.200 0.031 0.000 0.920 168 S CB 1.387 64.616 63.200 0.048 0.000 1.083 168 S HN 0.959 nan 8.310 nan 0.000 0.476 169 V N 2.552 122.475 119.914 0.014 0.000 2.540 169 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 169 V C -0.013 176.084 176.094 0.004 0.000 1.035 169 V CA -0.643 61.660 62.300 0.005 0.000 0.873 169 V CB 2.127 33.948 31.823 -0.004 0.000 0.992 169 V HN 1.051 nan 8.190 nan 0.000 0.428 170 T N 3.774 118.331 114.554 0.005 0.000 2.752 170 T HA 0.473 4.823 4.350 -0.000 0.000 0.295 170 T C 0.263 174.960 174.700 -0.005 0.000 0.923 170 T CA -0.107 61.995 62.100 0.002 0.000 1.112 170 T CB 0.872 69.745 68.868 0.007 0.000 0.884 170 T HN 0.881 nan 8.240 nan 0.000 0.525 171 A N 4.012 126.825 122.820 -0.011 0.000 2.444 171 A HA 0.432 4.752 4.320 -0.000 0.000 0.332 171 A C 1.015 178.589 177.584 -0.017 0.000 1.430 171 A CA -0.984 51.043 52.037 -0.018 0.000 0.975 171 A CB -0.175 18.808 19.000 -0.028 0.000 1.147 171 A HN 0.826 nan 8.150 nan 0.000 0.524 172 N N 1.850 120.542 118.700 -0.012 0.000 2.236 172 N HA 0.287 5.027 4.740 -0.000 0.000 0.196 172 N C 1.034 176.539 175.510 -0.008 0.000 1.114 172 N CA 0.756 53.800 53.050 -0.009 0.000 0.859 172 N CB 0.566 39.050 38.487 -0.005 0.000 0.982 172 N HN 1.045 nan 8.380 nan 0.000 0.493 173 G N -0.512 108.281 108.800 -0.011 0.000 2.317 173 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.227 173 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.227 173 G C 0.002 174.899 174.900 -0.006 0.000 1.042 173 G CA 0.152 45.248 45.100 -0.007 0.000 0.623 173 G HN 0.575 nan 8.290 nan 0.000 0.509 174 Q N 2.421 122.217 119.800 -0.007 0.000 2.392 174 Q HA 0.521 4.861 4.340 -0.000 0.000 0.262 174 Q C -1.988 174.004 176.000 -0.012 0.000 1.003 174 Q CA -1.108 54.691 55.803 -0.007 0.000 0.888 174 Q CB 0.355 29.090 28.738 -0.006 0.000 1.260 174 Q HN 0.357 nan 8.270 nan 0.000 0.435 175 P HA -0.081 nan 4.420 nan 0.000 0.265 175 P C -0.843 176.443 177.300 -0.022 0.000 1.187 175 P CA -0.322 62.765 63.100 -0.022 0.000 0.766 175 P CB 0.364 32.051 31.700 -0.023 0.000 0.820 176 L N 2.503 123.708 121.223 -0.030 0.000 2.628 176 L HA -0.127 4.213 4.340 -0.000 0.000 0.292 176 L C 0.400 177.258 176.870 -0.020 0.000 1.250 176 L CA 0.997 55.821 54.840 -0.028 0.000 0.892 176 L CB -0.571 41.464 42.059 -0.040 0.000 1.138 176 L HN 0.239 nan 8.230 nan 0.000 0.502 177 L N 3.077 124.292 121.223 -0.013 0.000 2.426 177 L HA 0.070 4.410 4.340 -0.000 0.000 0.271 177 L C 1.455 178.320 176.870 -0.009 0.000 1.169 177 L CA -0.326 54.510 54.840 -0.008 0.000 0.836 177 L CB 0.340 42.398 42.059 -0.001 0.000 1.112 177 L HN 0.656 nan 8.230 nan 0.000 0.465 178 E N 2.560 122.756 120.200 -0.007 0.000 2.265 178 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 178 E C 1.564 178.164 176.600 -0.000 0.000 0.996 178 E CA 1.592 57.988 56.400 -0.006 0.000 0.832 178 E CB 0.018 29.715 29.700 -0.006 0.000 0.756 178 E HN 0.718 nan 8.360 nan 0.000 0.491 179 N N 0.264 118.967 118.700 0.005 0.000 2.309 179 N HA -0.159 4.581 4.740 -0.000 0.000 0.182 179 N C 0.597 176.113 175.510 0.010 0.000 1.018 179 N CA 1.358 54.415 53.050 0.011 0.000 0.876 179 N CB -0.197 38.300 38.487 0.018 0.000 0.972 179 N HN 0.184 nan 8.380 nan 0.000 0.434 180 D N 1.310 121.712 120.400 0.004 0.000 2.137 180 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 180 D C 2.131 178.430 176.300 -0.002 0.000 0.970 180 D CA 0.608 54.609 54.000 0.001 0.000 0.837 180 D CB -0.250 40.548 40.800 -0.004 0.000 0.981 180 D HN 0.312 nan 8.370 nan 0.000 0.475 181 R N 1.042 121.537 120.500 -0.009 0.000 2.091 181 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 181 R C 2.285 178.586 176.300 0.002 0.000 1.136 181 R CA 1.451 57.543 56.100 -0.013 0.000 0.959 181 R CB -0.368 29.919 30.300 -0.020 0.000 0.856 181 R HN 0.118 nan 8.270 nan 0.000 0.437 182 A N 0.492 123.317 122.820 0.009 0.000 1.933 182 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 182 A C 2.207 179.817 177.584 0.043 0.000 1.175 182 A CA 1.813 53.863 52.037 0.021 0.000 0.628 182 A CB -0.609 18.399 19.000 0.013 0.000 0.814 182 A HN 0.352 nan 8.150 nan 0.000 0.444 183 S N -0.394 115.326 115.700 0.033 0.000 2.382 183 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 183 S C 1.906 176.545 174.600 0.065 0.000 1.027 183 S CA 1.433 59.664 58.200 0.051 0.000 0.991 183 S CB -0.518 62.695 63.200 0.021 0.000 0.823 183 S HN 0.478 nan 8.310 nan 0.000 0.469 184 I N 0.957 121.545 120.570 0.030 0.000 2.233 184 I HA -0.093 4.077 4.170 -0.000 0.000 0.243 184 I C 2.895 179.020 176.117 0.012 0.000 1.093 184 I CA 1.059 62.365 61.300 0.010 0.000 1.380 184 I CB -0.310 37.682 38.000 -0.012 0.000 1.067 184 I HN 0.232 nan 8.210 nan 0.000 0.413 185 R N -0.376 120.139 120.500 0.025 0.000 2.127 185 R HA -0.243 4.097 4.340 -0.000 0.000 0.238 185 R C 2.318 178.649 176.300 0.052 0.000 1.134 185 R CA 1.683 57.799 56.100 0.027 0.000 0.975 185 R CB -0.576 29.741 30.300 0.028 0.000 0.865 185 R HN 0.465 nan 8.270 nan 0.000 0.447 186 H N 0.654 119.716 119.070 -0.013 0.000 2.333 186 H HA -0.069 4.486 4.556 -0.000 0.000 0.302 186 H C 2.146 177.466 175.328 -0.014 0.000 1.075 186 H CA 1.826 57.867 56.048 -0.012 0.000 1.348 186 H CB -0.059 29.695 29.762 -0.014 0.000 1.393 186 H HN 0.127 nan 8.280 nan 0.000 0.509 187 Q N 0.091 119.766 119.800 -0.208 0.000 2.061 187 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 187 Q C 2.223 178.112 176.000 -0.185 0.000 0.984 187 Q CA 2.220 57.875 55.803 -0.246 0.000 0.846 187 Q CB -0.013 28.674 28.738 -0.086 0.000 0.902 187 Q HN 0.438 nan 8.270 nan 0.000 0.421 188 V N 0.797 120.647 119.914 -0.106 0.000 2.307 188 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 188 V C 2.521 178.571 176.094 -0.073 0.000 1.045 188 V CA 2.098 64.357 62.300 -0.069 0.000 1.024 188 V CB -0.748 31.055 31.823 -0.034 0.000 0.651 188 V HN 0.390 nan 8.190 nan 0.000 0.449 189 R N 0.350 120.807 120.500 -0.072 0.000 2.105 189 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 189 R C 2.516 178.769 176.300 -0.079 0.000 1.135 189 R CA 2.030 58.101 56.100 -0.050 0.000 0.967 189 R CB -0.281 30.013 30.300 -0.011 0.000 0.861 189 R HN 0.519 nan 8.270 nan 0.000 0.442 190 R N 0.421 120.816 120.500 -0.174 0.000 2.081 190 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 190 R C 2.255 178.495 176.300 -0.101 0.000 1.131 190 R CA 2.103 58.098 56.100 -0.175 0.000 0.960 190 R CB -0.295 29.790 30.300 -0.358 0.000 0.856 190 R HN 0.339 nan 8.270 nan 0.000 0.436 191 Q N 0.029 119.771 119.800 -0.097 0.000 2.123 191 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 191 Q C 1.967 177.948 176.000 -0.033 0.000 0.966 191 Q CA 1.377 57.148 55.803 -0.053 0.000 0.845 191 Q CB 0.224 28.932 28.738 -0.050 0.000 0.907 191 Q HN 0.308 nan 8.270 nan 0.000 0.439 192 V N 1.236 121.130 119.914 -0.032 0.000 2.295 192 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 192 V C 1.882 177.966 176.094 -0.018 0.000 1.049 192 V CA 2.229 64.517 62.300 -0.020 0.000 1.024 192 V CB -0.461 31.354 31.823 -0.013 0.000 0.648 192 V HN 0.421 nan 8.190 nan 0.000 0.447 193 E N -0.134 120.055 120.200 -0.019 0.000 2.118 193 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 193 E C 2.168 178.762 176.600 -0.010 0.000 0.992 193 E CA 1.292 57.685 56.400 -0.011 0.000 0.804 193 E CB -0.204 29.492 29.700 -0.008 0.000 0.741 193 E HN 0.490 nan 8.360 nan 0.000 0.458 194 L N 0.397 121.612 121.223 -0.013 0.000 2.005 194 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 194 L C 2.579 179.445 176.870 -0.006 0.000 1.072 194 L CA 1.401 56.237 54.840 -0.007 0.000 0.744 194 L CB -0.607 41.448 42.059 -0.006 0.000 0.895 194 L HN 0.122 nan 8.230 nan 0.000 0.433 195 T N 0.042 114.591 114.554 -0.009 0.000 2.685 195 T HA -0.301 4.048 4.350 -0.000 0.000 0.268 195 T C 1.962 176.651 174.700 -0.018 0.000 1.034 195 T CA 1.552 63.644 62.100 -0.012 0.000 1.149 195 T CB -0.428 68.429 68.868 -0.019 0.000 0.860 195 T HN 0.470 nan 8.240 nan 0.000 0.449 196 A N 1.679 124.488 122.820 -0.018 0.000 1.883 196 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 196 A C 2.285 179.862 177.584 -0.012 0.000 1.186 196 A CA 1.795 53.822 52.037 -0.017 0.000 0.624 196 A CB -0.502 18.490 19.000 -0.012 0.000 0.822 196 A HN 0.489 nan 8.150 nan 0.000 0.444 197 K N -0.480 119.915 120.400 -0.008 0.000 2.032 197 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 197 K C 1.951 178.547 176.600 -0.005 0.000 1.048 197 K CA 1.474 57.759 56.287 -0.005 0.000 0.927 197 K CB -0.462 32.037 32.500 -0.001 0.000 0.712 197 K HN 0.460 nan 8.250 nan 0.000 0.441 198 L N 0.976 122.196 121.223 -0.005 0.000 1.971 198 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 198 L C 2.423 179.288 176.870 -0.009 0.000 1.072 198 L CA 1.423 56.261 54.840 -0.005 0.000 0.758 198 L CB -0.523 41.535 42.059 -0.002 0.000 0.889 198 L HN 0.214 nan 8.230 nan 0.000 0.433 199 L N -0.745 120.469 121.223 -0.015 0.000 2.012 199 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 199 L C 2.580 179.440 176.870 -0.015 0.000 1.073 199 L CA 1.270 56.098 54.840 -0.020 0.000 0.748 199 L CB -0.587 41.454 42.059 -0.030 0.000 0.891 199 L HN 0.272 nan 8.230 nan 0.000 0.431 200 E N 0.821 121.014 120.200 -0.013 0.000 2.048 200 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 200 E C 2.059 178.655 176.600 -0.007 0.000 1.021 200 E CA 1.882 58.277 56.400 -0.009 0.000 0.825 200 E CB -0.563 29.133 29.700 -0.006 0.000 0.756 200 E HN 0.356 nan 8.360 nan 0.000 0.454 201 G N -1.082 107.715 108.800 -0.006 0.000 2.650 201 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.214 201 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.214 201 G C 1.208 176.105 174.900 -0.005 0.000 1.136 201 G CA 0.408 45.505 45.100 -0.004 0.000 0.789 201 G HN 0.391 nan 8.290 nan 0.000 0.536 202 G N -0.402 108.394 108.800 -0.007 0.000 3.327 202 G HA2 0.379 4.338 3.960 -0.000 0.000 0.240 202 G HA3 0.379 4.338 3.960 -0.000 0.000 0.240 202 G C 0.361 175.256 174.900 -0.009 0.000 1.222 202 G CA 0.768 45.862 45.100 -0.009 0.000 0.871 202 G HN 0.730 nan 8.290 nan 0.000 0.525 203 S N 0.000 115.695 115.700 -0.008 0.000 2.498 203 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 203 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 203 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517