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 3iij_1_A DATA FIRST_RESID -2 DATA SEQUENCE PEFMLLPNIL LTGTPGVGKT TLGKELASKS GLKYINVGDL AREEQLYDGY DATA SEQUENCE DEEYDCPILD EDRVVDELDN QMREGGVIVD YHGCDFFPER WFHIVFVLRT DATA SEQUENCE DTNVLYERLE TRGYNEKKLT DNIQCEIFQV LYEEATASYK EEIVHQLPSN DATA SEQUENCE KPEELENNVD QILKWIEQWI KDHNS 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.242 177.300 -0.096 0.000 1.155 -2 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 -2 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 -1 E N 0.835 120.928 120.200 -0.178 0.000 2.465 -1 E HA 0.154 4.504 4.350 0.001 0.000 0.260 -1 E C -0.339 176.066 176.600 -0.324 0.000 0.980 -1 E CA 0.057 56.189 56.400 -0.446 0.000 0.927 -1 E CB -0.018 29.317 29.700 -0.608 0.000 0.934 -1 E HN 0.117 nan 8.360 nan 0.000 0.459 0 F N 1.044 121.001 119.950 0.011 0.000 3.093 0 F HA -0.267 4.261 4.527 0.001 0.000 0.287 0 F C -0.211 175.600 175.800 0.019 0.000 0.882 0 F CA 0.433 58.441 58.000 0.014 0.000 1.063 0 F CB -1.540 37.465 39.000 0.009 0.000 1.097 0 F HN 0.410 nan 8.300 nan 0.000 0.604 1 M N 0.728 120.394 119.600 0.109 0.000 2.294 1 M HA 0.424 4.905 4.480 0.001 0.000 0.335 1 M C -0.101 176.262 176.300 0.104 0.000 1.079 1 M CA -0.949 54.411 55.300 0.100 0.000 0.982 1 M CB 1.541 34.183 32.600 0.071 0.000 1.651 1 M HN -0.028 nan 8.290 nan 0.000 0.437 2 L N 4.446 125.750 121.223 0.135 0.000 2.462 2 L HA 0.315 4.656 4.340 0.001 0.000 0.272 2 L C -0.409 176.631 176.870 0.284 0.000 1.166 2 L CA 0.697 55.652 54.840 0.191 0.000 0.880 2 L CB 0.008 42.186 42.059 0.198 0.000 1.142 2 L HN 0.536 nan 8.230 nan 0.000 0.473 3 L N 6.113 127.436 121.223 0.167 0.000 2.354 3 L HA 0.640 4.981 4.340 0.001 0.000 0.269 3 L C -2.212 174.418 176.870 -0.400 0.000 1.005 3 L CA -1.869 52.974 54.840 0.004 0.000 0.819 3 L CB 2.274 44.315 42.059 -0.030 0.000 1.311 3 L HN 0.450 nan 8.230 nan 0.000 0.423 4 P HA 0.221 nan 4.420 nan 0.000 0.278 4 P C -1.509 175.606 177.300 -0.310 0.000 1.258 4 P CA -0.625 61.712 63.100 -1.271 0.000 0.811 4 P CB 0.958 31.752 31.700 -1.510 0.000 1.063 5 N N 0.753 119.523 118.700 0.117 0.000 2.362 5 N HA 0.500 5.241 4.740 0.001 0.000 0.298 5 N C -0.432 175.220 175.510 0.237 0.000 1.048 5 N CA -0.398 52.727 53.050 0.126 0.000 0.858 5 N CB 1.323 39.801 38.487 -0.014 0.000 1.218 5 N HN 0.350 nan 8.380 nan 0.000 0.488 6 I N 1.555 122.245 120.570 0.200 0.000 2.498 6 I HA 0.294 4.464 4.170 0.001 0.000 0.290 6 I C -0.826 175.236 176.117 -0.091 0.000 1.032 6 I CA -0.954 60.380 61.300 0.057 0.000 1.073 6 I CB 2.206 40.246 38.000 0.067 0.000 1.251 6 I HN 0.178 nan 8.210 nan 0.000 0.426 7 L N 7.652 128.551 121.223 -0.540 0.000 2.295 7 L HA 0.569 4.909 4.340 0.001 0.000 0.285 7 L C -1.204 175.471 176.870 -0.324 0.000 1.035 7 L CA -0.111 54.226 54.840 -0.839 0.000 0.806 7 L CB 1.090 42.133 42.059 -1.693 0.000 1.214 7 L HN 0.433 nan 8.230 nan 0.000 0.426 8 L N 5.482 126.618 121.223 -0.145 0.000 2.298 8 L HA 0.568 4.908 4.340 0.001 0.000 0.284 8 L C 0.149 177.026 176.870 0.011 0.000 1.013 8 L CA -0.205 54.638 54.840 0.004 0.000 0.824 8 L CB 1.464 43.563 42.059 0.066 0.000 1.221 8 L HN 0.686 nan 8.230 nan 0.000 0.418 9 T N 1.564 116.130 114.554 0.020 0.000 2.858 9 T HA 0.939 5.289 4.350 0.001 0.000 0.285 9 T C -0.418 174.323 174.700 0.068 0.000 1.052 9 T CA 0.076 62.206 62.100 0.051 0.000 1.009 9 T CB 2.069 70.964 68.868 0.045 0.000 1.241 9 T HN 0.923 nan 8.240 nan 0.000 0.542 10 G N 0.664 109.507 108.800 0.072 0.000 2.334 10 G HA2 0.203 4.164 3.960 0.001 0.000 0.566 10 G HA3 0.203 4.164 3.960 0.001 0.000 0.566 10 G C -0.565 174.369 174.900 0.057 0.000 1.413 10 G CA -0.388 44.753 45.100 0.068 0.000 0.993 10 G HN 0.832 nan 8.290 nan 0.000 0.642 11 T N 2.850 117.425 114.554 0.035 0.000 2.937 11 T HA 0.390 4.740 4.350 0.001 0.000 0.316 11 T C -2.029 172.669 174.700 -0.004 0.000 1.079 11 T CA 0.261 62.361 62.100 0.001 0.000 1.131 11 T CB 0.674 69.535 68.868 -0.011 0.000 1.000 11 T HN 0.439 nan 8.240 nan 0.000 0.549 12 P HA 0.171 nan 4.420 nan 0.000 0.264 12 P C 1.045 178.335 177.300 -0.017 0.000 1.183 12 P CA 1.025 64.107 63.100 -0.030 0.000 0.763 12 P CB 0.190 31.838 31.700 -0.087 0.000 0.807 13 G N 1.536 110.327 108.800 -0.014 0.000 2.213 13 G HA2 -0.301 3.659 3.960 0.001 0.000 0.236 13 G HA3 -0.301 3.659 3.960 0.001 0.000 0.236 13 G C 0.860 175.740 174.900 -0.032 0.000 0.991 13 G CA 0.258 45.329 45.100 -0.050 0.000 0.629 13 G HN 0.518 nan 8.290 nan 0.000 0.517 14 V N -1.790 118.118 119.914 -0.011 0.000 2.809 14 V HA 0.491 4.611 4.120 0.001 0.000 0.256 14 V C 1.933 178.021 176.094 -0.010 0.000 1.080 14 V CA 2.049 64.344 62.300 -0.008 0.000 1.102 14 V CB -0.268 31.558 31.823 0.005 0.000 0.705 14 V HN 2.293 nan 8.190 nan 0.000 0.475 15 G N -0.207 108.591 108.800 -0.003 0.000 2.148 15 G HA2 -0.154 3.807 3.960 0.001 0.000 0.120 15 G HA3 -0.154 3.807 3.960 0.001 0.000 0.120 15 G C 0.489 175.388 174.900 -0.001 0.000 1.034 15 G CA 0.166 45.259 45.100 -0.011 0.000 0.710 15 G HN 0.452 nan 8.290 nan 0.000 0.495 16 K N -0.110 120.310 120.400 0.034 0.000 2.026 16 K HA -0.048 4.272 4.320 0.001 0.000 0.208 16 K C 2.501 179.145 176.600 0.074 0.000 1.048 16 K CA 1.871 58.197 56.287 0.065 0.000 0.929 16 K CB -0.244 32.323 32.500 0.112 0.000 0.713 16 K HN 0.276 nan 8.250 nan 0.000 0.439 17 T N 0.777 115.379 114.554 0.080 0.000 2.777 17 T HA -0.107 4.244 4.350 0.001 0.000 0.266 17 T C 1.953 176.570 174.700 -0.138 0.000 1.040 17 T CA 1.686 63.806 62.100 0.034 0.000 1.141 17 T CB -0.346 68.581 68.868 0.099 0.000 0.868 17 T HN 0.268 nan 8.240 nan 0.000 0.444 18 T N 2.527 117.032 114.554 -0.082 0.000 2.684 18 T HA -0.084 4.266 4.350 0.001 0.000 0.267 18 T C 1.890 176.513 174.700 -0.129 0.000 1.036 18 T CA 1.103 63.141 62.100 -0.103 0.000 1.148 18 T CB -0.492 68.337 68.868 -0.066 0.000 0.863 18 T HN 0.132 nan 8.240 nan 0.000 0.436 19 L N 1.298 122.460 121.223 -0.102 0.000 2.027 19 L HA 0.167 4.507 4.340 0.001 0.000 0.206 19 L C 2.591 179.385 176.870 -0.127 0.000 1.074 19 L CA 2.080 56.856 54.840 -0.106 0.000 0.745 19 L CB -1.232 40.772 42.059 -0.092 0.000 0.898 19 L HN 0.282 nan 8.230 nan 0.000 0.433 20 G N -0.750 107.972 108.800 -0.130 0.000 2.418 20 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 20 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 20 G C 1.692 176.362 174.900 -0.384 0.000 1.158 20 G CA 0.838 45.865 45.100 -0.122 0.000 0.771 20 G HN 0.411 nan 8.290 nan 0.000 0.545 21 K N -0.004 120.015 120.400 -0.635 0.000 2.097 21 K HA -0.012 4.309 4.320 0.001 0.000 0.205 21 K C 2.350 178.813 176.600 -0.229 0.000 1.050 21 K CA 1.010 56.987 56.287 -0.516 0.000 0.938 21 K CB -0.090 32.136 32.500 -0.458 0.000 0.718 21 K HN 0.369 nan 8.250 nan 0.000 0.442 22 E N 0.984 121.077 120.200 -0.178 0.000 2.072 22 E HA -0.137 4.214 4.350 0.001 0.000 0.191 22 E C 2.021 178.573 176.600 -0.079 0.000 0.985 22 E CA 0.693 57.029 56.400 -0.108 0.000 0.801 22 E CB 0.076 29.719 29.700 -0.094 0.000 0.750 22 E HN 0.189 nan 8.360 nan 0.000 0.452 23 L N 0.321 121.497 121.223 -0.077 0.000 2.042 23 L HA -0.226 4.114 4.340 0.001 0.000 0.210 23 L C 2.615 179.479 176.870 -0.011 0.000 1.076 23 L CA 1.181 56.000 54.840 -0.037 0.000 0.749 23 L CB -0.496 41.549 42.059 -0.024 0.000 0.893 23 L HN 0.201 nan 8.230 nan 0.000 0.432 24 A N 0.182 122.996 122.820 -0.010 0.000 1.877 24 A HA -0.237 4.083 4.320 0.001 0.000 0.216 24 A C 2.534 180.118 177.584 0.001 0.000 1.186 24 A CA 2.109 54.159 52.037 0.021 0.000 0.620 24 A CB -0.791 18.245 19.000 0.060 0.000 0.822 24 A HN 0.540 nan 8.150 nan 0.000 0.443 25 S N -0.053 115.633 115.700 -0.023 0.000 2.382 25 S HA -0.161 4.309 4.470 0.001 0.000 0.228 25 S C 1.625 176.217 174.600 -0.014 0.000 1.027 25 S CA 1.633 59.820 58.200 -0.021 0.000 0.991 25 S CB -0.330 62.849 63.200 -0.035 0.000 0.823 25 S HN 0.609 nan 8.310 nan 0.000 0.469 26 K N 0.911 121.302 120.400 -0.015 0.000 2.404 26 K HA 0.209 4.530 4.320 0.001 0.000 0.194 26 K C 1.683 178.285 176.600 0.002 0.000 1.023 26 K CA 0.650 56.931 56.287 -0.009 0.000 1.094 26 K CB 0.320 32.811 32.500 -0.015 0.000 0.841 26 K HN 0.619 nan 8.250 nan 0.000 0.523 27 S N -1.962 113.743 115.700 0.008 0.000 2.631 27 S HA 0.192 4.662 4.470 0.001 0.000 0.246 27 S C 1.451 176.058 174.600 0.013 0.000 1.068 27 S CA 0.304 58.515 58.200 0.017 0.000 0.995 27 S CB 0.802 64.021 63.200 0.031 0.000 0.944 27 S HN 0.264 nan 8.310 nan 0.000 0.529 28 G N 1.762 110.567 108.800 0.009 0.000 2.184 28 G HA2 -0.223 3.738 3.960 0.001 0.000 0.264 28 G HA3 -0.223 3.738 3.960 0.001 0.000 0.264 28 G C 0.059 174.962 174.900 0.006 0.000 0.975 28 G CA 0.452 45.555 45.100 0.005 0.000 0.642 28 G HN 0.557 nan 8.290 nan 0.000 0.536 29 L N -0.039 121.193 121.223 0.015 0.000 2.464 29 L HA 0.359 4.700 4.340 0.001 0.000 0.264 29 L C 0.999 177.885 176.870 0.027 0.000 1.199 29 L CA -0.173 54.675 54.840 0.013 0.000 0.818 29 L CB 0.610 42.683 42.059 0.023 0.000 1.102 29 L HN 0.239 nan 8.230 nan 0.000 0.473 30 K N 1.513 121.919 120.400 0.010 0.000 2.258 30 K HA 0.139 4.460 4.320 0.001 0.000 0.284 30 K C -0.972 175.661 176.600 0.055 0.000 1.051 30 K CA -0.322 55.976 56.287 0.018 0.000 0.923 30 K CB 0.611 33.091 32.500 -0.033 0.000 1.046 30 K HN 0.371 nan 8.250 nan 0.000 0.474 31 Y N 5.431 125.716 120.300 -0.025 0.000 2.320 31 Y HA 0.458 5.009 4.550 0.001 0.000 0.334 31 Y C -0.963 174.928 175.900 -0.015 0.000 1.055 31 Y CA -0.685 57.406 58.100 -0.016 0.000 1.143 31 Y CB 0.710 39.166 38.460 -0.007 0.000 1.193 31 Y HN 0.481 nan 8.280 nan 0.000 0.477 32 I N 6.963 127.062 120.570 -0.785 0.000 2.439 32 I HA 0.180 4.351 4.170 0.001 0.000 0.285 32 I C -0.804 174.817 176.117 -0.826 0.000 1.021 32 I CA -0.824 60.082 61.300 -0.657 0.000 1.091 32 I CB 1.419 39.229 38.000 -0.318 0.000 1.242 32 I HN 0.659 nan 8.210 nan 0.000 0.439 33 N N 5.743 124.054 118.700 -0.648 0.000 2.420 33 N HA 0.140 4.881 4.740 0.001 0.000 0.249 33 N C 0.710 176.184 175.510 -0.060 0.000 1.033 33 N CA -0.023 52.895 53.050 -0.220 0.000 0.944 33 N CB 1.937 40.458 38.487 0.055 0.000 1.113 33 N HN 0.387 nan 8.380 nan 0.000 0.502 34 V N 4.011 123.933 119.914 0.014 0.000 2.343 34 V HA -0.143 3.977 4.120 0.001 0.000 0.247 34 V C 2.334 178.400 176.094 -0.047 0.000 1.051 34 V CA 2.239 64.509 62.300 -0.049 0.000 1.036 34 V CB -0.803 30.929 31.823 -0.151 0.000 0.654 34 V HN 0.809 nan 8.190 nan 0.000 0.451 35 G N -0.280 108.598 108.800 0.131 0.000 2.440 35 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 35 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 35 G C 1.237 176.225 174.900 0.146 0.000 1.154 35 G CA 1.085 46.314 45.100 0.214 0.000 0.767 35 G HN 0.500 nan 8.290 nan 0.000 0.552 36 D N 0.006 120.478 120.400 0.120 0.000 2.144 36 D HA -0.078 4.562 4.640 0.001 0.000 0.200 36 D C 2.380 178.701 176.300 0.035 0.000 0.978 36 D CA 0.497 54.552 54.000 0.092 0.000 0.833 36 D CB -0.330 40.526 40.800 0.092 0.000 0.961 36 D HN 0.260 nan 8.370 nan 0.000 0.470 37 L N 0.885 122.103 121.223 -0.009 0.000 2.046 37 L HA -0.078 4.262 4.340 0.001 0.000 0.208 37 L C 2.097 178.915 176.870 -0.087 0.000 1.077 37 L CA 1.832 56.644 54.840 -0.047 0.000 0.747 37 L CB -0.678 41.343 42.059 -0.063 0.000 0.896 37 L HN -0.022 nan 8.230 nan 0.000 0.432 38 A N -0.496 122.246 122.820 -0.129 0.000 1.933 38 A HA -0.251 4.070 4.320 0.001 0.000 0.218 38 A C 2.497 179.844 177.584 -0.395 0.000 1.175 38 A CA 1.837 53.683 52.037 -0.318 0.000 0.628 38 A CB -0.621 18.158 19.000 -0.369 0.000 0.814 38 A HN 0.514 nan 8.150 nan 0.000 0.444 39 R N -0.510 119.945 120.500 -0.076 0.000 2.066 39 R HA -0.109 4.232 4.340 0.001 0.000 0.232 39 R C 2.063 178.394 176.300 0.051 0.000 1.131 39 R CA 1.533 57.706 56.100 0.122 0.000 0.955 39 R CB -0.165 30.255 30.300 0.201 0.000 0.851 39 R HN 0.451 nan 8.270 nan 0.000 0.432 40 E N 0.351 120.559 120.200 0.014 0.000 2.077 40 E HA -0.155 4.195 4.350 0.001 0.000 0.193 40 E C 1.394 177.986 176.600 -0.013 0.000 0.989 40 E CA 1.059 57.465 56.400 0.011 0.000 0.800 40 E CB 0.090 29.793 29.700 0.005 0.000 0.746 40 E HN 0.366 nan 8.360 nan 0.000 0.452 41 E N 0.209 120.375 120.200 -0.056 0.000 2.474 41 E HA 0.036 4.386 4.350 0.001 0.000 0.195 41 E C -0.181 176.366 176.600 -0.089 0.000 1.039 41 E CA -0.052 56.310 56.400 -0.063 0.000 0.881 41 E CB 0.316 29.975 29.700 -0.068 0.000 0.970 41 E HN 0.237 nan 8.360 nan 0.000 0.486 42 Q N 0.080 119.804 119.800 -0.126 0.000 2.470 42 Q HA -0.172 4.169 4.340 0.001 0.000 0.294 42 Q C -0.431 175.433 176.000 -0.227 0.000 1.356 42 Q CA 0.242 55.978 55.803 -0.111 0.000 0.805 42 Q CB -2.161 26.591 28.738 0.024 0.000 1.157 42 Q HN 0.242 nan 8.270 nan 0.000 0.431 43 L N 1.281 122.217 121.223 -0.479 0.000 2.536 43 L HA 0.347 4.687 4.340 0.001 0.000 0.242 43 L C -0.481 176.123 176.870 -0.444 0.000 1.280 43 L CA -0.214 54.410 54.840 -0.360 0.000 1.221 43 L CB -0.340 41.557 42.059 -0.270 0.000 1.449 43 L HN 0.118 nan 8.230 nan 0.000 0.405 44 Y N -0.541 119.759 120.300 0.001 0.000 2.499 44 Y HA 0.568 5.118 4.550 0.001 0.000 0.347 44 Y C -0.220 175.683 175.900 0.004 0.000 0.987 44 Y CA -1.505 56.596 58.100 0.003 0.000 1.044 44 Y CB 1.882 40.359 38.460 0.028 0.000 1.245 44 Y HN 0.088 nan 8.280 nan 0.000 0.461 45 D N 1.112 121.614 120.400 0.171 0.000 2.479 45 D HA 0.495 5.136 4.640 0.001 0.000 0.246 45 D C -0.197 176.155 176.300 0.087 0.000 1.336 45 D CA 0.545 54.604 54.000 0.098 0.000 0.967 45 D CB 1.147 41.974 40.800 0.045 0.000 1.275 45 D HN 0.919 nan 8.370 nan 0.000 0.577 46 G N 2.130 110.987 108.800 0.095 0.000 2.699 46 G HA2 -0.053 3.908 3.960 0.001 0.000 0.686 46 G HA3 -0.053 3.908 3.960 0.001 0.000 0.686 46 G C -1.649 173.330 174.900 0.133 0.000 1.301 46 G CA -0.717 44.441 45.100 0.097 0.000 0.816 46 G HN 0.477 nan 8.290 nan 0.000 0.595 47 Y N 0.919 121.218 120.300 -0.002 0.000 2.409 47 Y HA 0.592 5.142 4.550 0.001 0.000 0.343 47 Y C -0.268 175.631 175.900 -0.002 0.000 0.973 47 Y CA -0.803 57.289 58.100 -0.014 0.000 1.064 47 Y CB 2.025 40.469 38.460 -0.027 0.000 1.207 47 Y HN 0.669 nan 8.280 nan 0.000 0.452 48 D N 4.624 124.799 120.400 -0.374 0.000 2.280 48 D HA 0.105 4.745 4.640 0.001 0.000 0.243 48 D C 0.257 176.455 176.300 -0.170 0.000 1.129 48 D CA 0.122 54.007 54.000 -0.192 0.000 0.848 48 D CB 1.343 42.080 40.800 -0.104 0.000 1.107 48 D HN 0.856 nan 8.370 nan 0.000 0.471 49 E N 2.452 122.646 120.200 -0.010 0.000 2.072 49 E HA -0.160 4.190 4.350 0.001 0.000 0.191 49 E C 1.322 177.888 176.600 -0.058 0.000 0.985 49 E CA 0.687 57.115 56.400 0.047 0.000 0.801 49 E CB 0.394 30.109 29.700 0.025 0.000 0.750 49 E HN 0.619 nan 8.360 nan 0.000 0.452 50 E N 0.063 120.135 120.200 -0.213 0.000 2.046 50 E HA -0.142 4.208 4.350 0.001 0.000 0.190 50 E C 1.444 177.859 176.600 -0.310 0.000 0.982 50 E CA 0.834 57.031 56.400 -0.338 0.000 0.800 50 E CB 0.103 29.447 29.700 -0.594 0.000 0.756 50 E HN 0.268 nan 8.360 nan 0.000 0.449 51 Y N 0.799 121.042 120.300 -0.096 0.000 2.523 51 Y HA 0.094 4.644 4.550 0.001 0.000 0.279 51 Y C -0.056 175.747 175.900 -0.162 0.000 1.139 51 Y CA 0.306 58.328 58.100 -0.130 0.000 1.296 51 Y CB 0.285 38.656 38.460 -0.148 0.000 1.045 51 Y HN -0.060 nan 8.280 nan 0.000 0.538 52 D N 0.322 120.679 120.400 -0.072 0.000 2.956 52 D HA -0.155 4.486 4.640 0.001 0.000 0.240 52 D C -0.778 175.357 176.300 -0.276 0.000 1.141 52 D CA 1.020 54.962 54.000 -0.095 0.000 0.820 52 D CB -1.385 39.461 40.800 0.077 0.000 0.988 52 D HN 0.441 nan 8.370 nan 0.000 0.417 53 C N -1.654 117.211 119.300 -0.725 0.000 3.241 53 C HA 0.700 5.160 4.460 0.001 0.000 0.348 53 C C -2.737 171.832 174.990 -0.702 0.000 1.180 53 C CA -1.710 56.991 59.018 -0.528 0.000 1.273 53 C CB 2.116 29.716 27.740 -0.233 0.000 1.620 53 C HN 0.137 nan 8.230 nan 0.000 0.510 54 P HA 0.292 nan 4.420 nan 0.000 0.269 54 P C -0.650 176.571 177.300 -0.133 0.000 1.209 54 P CA 0.431 63.369 63.100 -0.270 0.000 0.776 54 P CB 0.593 31.954 31.700 -0.565 0.000 0.876 55 I N 2.787 123.351 120.570 -0.009 0.000 2.342 55 I HA 0.131 4.302 4.170 0.001 0.000 0.291 55 I C 1.000 177.210 176.117 0.155 0.000 1.010 55 I CA -1.009 60.322 61.300 0.052 0.000 1.308 55 I CB 0.742 38.757 38.000 0.024 0.000 1.400 55 I HN 0.228 nan 8.210 nan 0.000 0.488 56 L N 6.591 127.897 121.223 0.138 0.000 2.513 56 L HA 0.015 4.356 4.340 0.001 0.000 0.272 56 L C 0.393 177.216 176.870 -0.079 0.000 1.187 56 L CA 0.558 55.436 54.840 0.064 0.000 0.895 56 L CB 0.132 42.172 42.059 -0.031 0.000 1.147 56 L HN 0.520 nan 8.230 nan 0.000 0.483 57 D N 4.366 124.712 120.400 -0.089 0.000 2.435 57 D HA 0.026 4.667 4.640 0.001 0.000 0.230 57 D C 0.845 177.026 176.300 -0.198 0.000 1.215 57 D CA 0.127 54.057 54.000 -0.116 0.000 0.947 57 D CB 0.644 41.404 40.800 -0.067 0.000 1.048 57 D HN 0.698 nan 8.370 nan 0.000 0.512 58 E N 1.772 121.778 120.200 -0.323 0.000 2.077 58 E HA -0.167 4.184 4.350 0.001 0.000 0.193 58 E C 0.924 177.432 176.600 -0.154 0.000 0.989 58 E CA 0.856 56.949 56.400 -0.511 0.000 0.800 58 E CB 0.321 29.485 29.700 -0.893 0.000 0.746 58 E HN 0.454 nan 8.360 nan 0.000 0.452 59 D N 0.322 120.664 120.400 -0.096 0.000 2.117 59 D HA -0.118 4.523 4.640 0.001 0.000 0.197 59 D C 1.925 178.234 176.300 0.016 0.000 0.987 59 D CA 0.969 54.959 54.000 -0.016 0.000 0.829 59 D CB -0.082 40.703 40.800 -0.024 0.000 0.961 59 D HN 0.080 nan 8.370 nan 0.000 0.460 60 R N 0.141 120.634 120.500 -0.012 0.000 2.090 60 R HA -0.024 4.317 4.340 0.001 0.000 0.228 60 R C 2.369 178.687 176.300 0.030 0.000 1.110 60 R CA 0.409 56.509 56.100 0.000 0.000 0.973 60 R CB -0.256 30.025 30.300 -0.031 0.000 0.869 60 R HN 0.078 nan 8.270 nan 0.000 0.440 61 V N 0.589 120.524 119.914 0.034 0.000 2.295 61 V HA -0.229 3.891 4.120 0.001 0.000 0.246 61 V C 2.330 178.590 176.094 0.277 0.000 1.049 61 V CA 1.640 64.013 62.300 0.122 0.000 1.024 61 V CB -0.296 31.612 31.823 0.140 0.000 0.648 61 V HN 0.121 nan 8.190 nan 0.000 0.447 62 V N 0.135 120.236 119.914 0.312 0.000 2.295 62 V HA -0.259 3.861 4.120 0.001 0.000 0.246 62 V C 2.280 178.577 176.094 0.337 0.000 1.049 62 V CA 2.231 64.768 62.300 0.394 0.000 1.024 62 V CB -0.715 31.212 31.823 0.175 0.000 0.648 62 V HN 0.553 nan 8.190 nan 0.000 0.447 63 D N -0.379 120.131 120.400 0.182 0.000 2.144 63 D HA -0.184 4.457 4.640 0.001 0.000 0.199 63 D C 2.180 178.543 176.300 0.105 0.000 0.984 63 D CA 1.425 55.501 54.000 0.126 0.000 0.834 63 D CB -0.169 40.672 40.800 0.069 0.000 0.955 63 D HN 0.499 nan 8.370 nan 0.000 0.465 64 E N 0.167 120.422 120.200 0.092 0.000 2.110 64 E HA -0.071 4.279 4.350 0.001 0.000 0.193 64 E C 1.944 178.555 176.600 0.019 0.000 0.988 64 E CA 0.798 57.223 56.400 0.041 0.000 0.804 64 E CB -0.132 29.581 29.700 0.021 0.000 0.745 64 E HN 0.260 nan 8.360 nan 0.000 0.458 65 L N -0.249 121.007 121.223 0.056 0.000 2.513 65 L HA 0.086 4.426 4.340 0.001 0.000 0.222 65 L C 1.777 178.515 176.870 -0.220 0.000 1.096 65 L CA 0.473 55.245 54.840 -0.112 0.000 0.857 65 L CB -0.045 41.904 42.059 -0.184 0.000 1.026 65 L HN 0.130 nan 8.230 nan 0.000 0.469 66 D N 0.823 121.247 120.400 0.040 0.000 2.123 66 D HA -0.226 4.415 4.640 0.001 0.000 0.196 66 D C 1.796 178.046 176.300 -0.083 0.000 0.992 66 D CA 1.671 55.728 54.000 0.095 0.000 0.833 66 D CB 0.079 41.057 40.800 0.297 0.000 0.954 66 D HN 0.264 nan 8.370 nan 0.000 0.455 67 N N -0.622 118.043 118.700 -0.059 0.000 2.069 67 N HA -0.206 4.534 4.740 0.001 0.000 0.191 67 N C 1.826 177.259 175.510 -0.129 0.000 1.031 67 N CA 0.818 53.828 53.050 -0.066 0.000 0.852 67 N CB -0.105 38.358 38.487 -0.040 0.000 1.018 67 N HN 0.293 nan 8.380 nan 0.000 0.423 68 Q N 0.191 119.883 119.800 -0.180 0.000 2.079 68 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 68 Q C 1.907 177.723 176.000 -0.307 0.000 0.974 68 Q CA 1.117 56.793 55.803 -0.213 0.000 0.840 68 Q CB 0.182 28.791 28.738 -0.216 0.000 0.898 68 Q HN 0.293 nan 8.270 nan 0.000 0.430 69 M N -0.010 119.284 119.600 -0.510 0.000 2.159 69 M HA -0.133 4.347 4.480 0.001 0.000 0.263 69 M C 1.952 178.008 176.300 -0.407 0.000 1.063 69 M CA 1.532 56.406 55.300 -0.710 0.000 1.110 69 M CB -0.879 30.743 32.600 -1.629 0.000 1.374 69 M HN 0.218 nan 8.290 nan 0.000 0.411 70 R N 0.237 120.582 120.500 -0.258 0.000 2.120 70 R HA -0.136 4.204 4.340 0.001 0.000 0.234 70 R C 1.889 178.152 176.300 -0.060 0.000 1.123 70 R CA 1.156 57.198 56.100 -0.097 0.000 0.975 70 R CB -0.227 30.053 30.300 -0.033 0.000 0.866 70 R HN 0.561 nan 8.270 nan 0.000 0.446 71 E N -0.205 119.941 120.200 -0.089 0.000 2.371 71 E HA 0.068 4.419 4.350 0.001 0.000 0.194 71 E C 0.641 177.211 176.600 -0.050 0.000 1.012 71 E CA 0.290 56.658 56.400 -0.054 0.000 0.860 71 E CB 0.314 29.976 29.700 -0.064 0.000 0.811 71 E HN 0.403 nan 8.360 nan 0.000 0.502 72 G N -0.230 108.516 108.800 -0.090 0.000 2.746 72 G HA2 -0.011 3.949 3.960 0.001 0.000 0.685 72 G HA3 -0.011 3.949 3.960 0.001 0.000 0.685 72 G C 0.476 175.318 174.900 -0.096 0.000 1.350 72 G CA -0.452 44.602 45.100 -0.077 0.000 0.837 72 G HN 0.648 nan 8.290 nan 0.000 0.564 73 G N -2.395 106.342 108.800 -0.104 0.000 2.204 73 G HA2 0.212 4.173 3.960 0.001 0.000 0.244 73 G HA3 0.212 4.173 3.960 0.001 0.000 0.244 73 G C 0.118 174.975 174.900 -0.072 0.000 1.062 73 G CA 0.706 45.756 45.100 -0.083 0.000 0.798 73 G HN 1.956 nan 8.290 nan 0.000 0.496 74 V N 0.534 120.397 119.914 -0.085 0.000 2.540 74 V HA 0.660 4.780 4.120 0.001 0.000 0.302 74 V C 0.425 176.510 176.094 -0.016 0.000 1.035 74 V CA -0.938 61.311 62.300 -0.085 0.000 0.873 74 V CB 2.048 33.759 31.823 -0.187 0.000 0.992 74 V HN 0.311 nan 8.190 nan 0.000 0.428 75 I N 4.541 125.119 120.570 0.012 0.000 2.328 75 I HA 0.428 4.598 4.170 0.001 0.000 0.287 75 I C -0.443 175.671 176.117 -0.005 0.000 1.012 75 I CA -0.524 60.813 61.300 0.063 0.000 1.195 75 I CB 1.632 39.721 38.000 0.149 0.000 1.350 75 I HN 0.288 nan 8.210 nan 0.000 0.464 76 V N 5.094 125.003 119.914 -0.008 0.000 2.435 76 V HA 0.334 4.454 4.120 0.001 0.000 0.290 76 V C -0.437 175.624 176.094 -0.055 0.000 1.030 76 V CA -0.442 61.808 62.300 -0.083 0.000 0.881 76 V CB 1.919 33.724 31.823 -0.029 0.000 0.983 76 V HN 0.649 nan 8.190 nan 0.000 0.445 77 D N 3.687 124.076 120.400 -0.019 0.000 2.425 77 D HA 0.458 5.099 4.640 0.001 0.000 0.240 77 D C -1.346 175.110 176.300 0.259 0.000 1.080 77 D CA -0.210 53.867 54.000 0.129 0.000 0.836 77 D CB 1.079 42.026 40.800 0.245 0.000 1.125 77 D HN 0.520 nan 8.370 nan 0.000 0.525 78 Y N 2.150 122.506 120.300 0.094 0.000 2.592 78 Y HA 0.191 4.742 4.550 0.001 0.000 0.334 78 Y C -0.026 175.918 175.900 0.073 0.000 1.136 78 Y CA -0.895 57.251 58.100 0.076 0.000 1.042 78 Y CB 1.551 40.129 38.460 0.197 0.000 1.325 78 Y HN 0.478 nan 8.280 nan 0.000 0.457 79 H N 1.784 120.501 119.070 -0.589 0.000 2.770 79 H HA 0.537 5.094 4.556 0.001 0.000 0.315 79 H C -0.153 174.943 175.328 -0.387 0.000 1.127 79 H CA 0.416 56.217 56.048 -0.411 0.000 1.155 79 H CB -0.164 29.381 29.762 -0.363 0.000 1.397 79 H HN 0.687 nan 8.280 nan 0.000 0.538 80 G N -0.427 108.246 108.800 -0.211 0.000 2.632 80 G HA2 0.351 4.311 3.960 0.001 0.000 0.292 80 G HA3 0.351 4.311 3.960 0.001 0.000 0.292 80 G C -0.084 174.883 174.900 0.111 0.000 1.465 80 G CA -0.168 44.975 45.100 0.072 0.000 0.824 80 G HN 0.414 nan 8.290 nan 0.000 0.509 81 C N -1.011 118.274 119.300 -0.025 0.000 4.343 81 C HA 0.306 4.766 4.460 0.001 0.000 0.364 81 C C 1.296 176.162 174.990 -0.207 0.000 1.825 81 C CA 0.717 59.684 59.018 -0.086 0.000 1.833 81 C CB 0.068 27.980 27.740 0.286 0.000 3.065 81 C HN 0.684 nan 8.230 nan 0.000 0.632 82 D N 2.681 122.989 120.400 -0.152 0.000 2.310 82 D HA -0.106 4.535 4.640 0.001 0.000 0.212 82 D C 1.270 177.474 176.300 -0.160 0.000 0.965 82 D CA 1.077 54.999 54.000 -0.130 0.000 0.879 82 D CB -0.724 40.052 40.800 -0.039 0.000 0.921 82 D HN 0.666 nan 8.370 nan 0.000 0.510 83 F N -1.274 118.493 119.950 -0.306 0.000 2.749 83 F HA 0.390 4.917 4.527 0.001 0.000 0.300 83 F C 0.250 175.856 175.800 -0.323 0.000 1.103 83 F CA -1.387 56.428 58.000 -0.308 0.000 1.342 83 F CB -0.773 38.046 39.000 -0.301 0.000 1.098 83 F HN -0.308 nan 8.300 nan 0.000 0.586 84 F N 2.961 122.545 119.950 -0.611 0.000 2.471 84 F HA 0.352 4.880 4.527 0.001 0.000 0.353 84 F C -1.778 173.680 175.800 -0.570 0.000 1.113 84 F CA -2.351 55.270 58.000 -0.630 0.000 1.262 84 F CB -0.139 38.727 39.000 -0.224 0.000 1.146 84 F HN -0.248 nan 8.300 nan 0.000 0.578 85 P HA -0.052 nan 4.420 nan 0.000 0.264 85 P C 0.503 177.623 177.300 -0.301 0.000 1.193 85 P CA 0.292 63.054 63.100 -0.565 0.000 0.763 85 P CB 0.622 31.818 31.700 -0.841 0.000 0.810 86 E N 4.039 124.158 120.200 -0.135 0.000 2.118 86 E HA -0.270 4.080 4.350 0.001 0.000 0.195 86 E C 1.730 178.402 176.600 0.121 0.000 0.992 86 E CA 1.038 57.462 56.400 0.040 0.000 0.804 86 E CB 0.043 29.707 29.700 -0.060 0.000 0.741 86 E HN 0.379 nan 8.360 nan 0.000 0.458 87 R N -0.446 120.062 120.500 0.013 0.000 2.193 87 R HA -0.153 4.188 4.340 0.001 0.000 0.229 87 R C 1.629 177.940 176.300 0.018 0.000 1.110 87 R CA 1.216 57.335 56.100 0.031 0.000 0.988 87 R CB -0.561 29.764 30.300 0.043 0.000 0.871 87 R HN 0.212 nan 8.270 nan 0.000 0.458 88 W N 1.044 122.158 121.300 -0.310 0.000 2.358 88 W HA 0.047 4.708 4.660 0.000 0.000 0.303 88 W C 0.228 176.255 176.519 -0.819 0.000 1.208 88 W CA 0.328 57.277 57.345 -0.660 0.000 1.274 88 W CB -0.452 28.353 29.460 -1.091 0.000 1.138 88 W HN -0.065 nan 8.180 nan 0.000 0.515 89 F N -0.308 119.626 119.950 -0.027 0.000 2.436 89 F HA 0.251 4.778 4.527 0.001 0.000 0.340 89 F C 1.431 177.053 175.800 -0.297 0.000 1.113 89 F CA -0.998 56.876 58.000 -0.210 0.000 1.022 89 F CB 0.805 39.646 39.000 -0.264 0.000 1.128 89 F HN -0.123 nan 8.300 nan 0.000 0.466 90 H N 2.665 121.817 119.070 0.137 0.000 2.525 90 H HA 0.320 4.877 4.556 0.001 0.000 0.275 90 H C 0.141 175.520 175.328 0.085 0.000 0.984 90 H CA 0.837 56.981 56.048 0.159 0.000 1.264 90 H CB 1.200 31.028 29.762 0.109 0.000 1.432 90 H HN 0.440 nan 8.280 nan 0.000 0.549 91 I N 0.385 120.905 120.570 -0.083 0.000 2.842 91 I HA 0.263 4.434 4.170 0.001 0.000 0.297 91 I C -1.629 174.118 176.117 -0.617 0.000 1.380 91 I CA -0.780 60.244 61.300 -0.459 0.000 1.018 91 I CB 2.690 40.063 38.000 -1.045 0.000 1.311 91 I HN -0.315 nan 8.210 nan 0.000 0.439 92 V N 6.550 126.018 119.914 -0.743 0.000 2.525 92 V HA 0.486 4.606 4.120 0.001 0.000 0.299 92 V C -1.070 174.622 176.094 -0.669 0.000 1.034 92 V CA -0.419 61.464 62.300 -0.695 0.000 0.863 92 V CB 1.647 33.070 31.823 -0.666 0.000 0.999 92 V HN 0.427 nan 8.190 nan 0.000 0.423 93 F N 3.381 123.211 119.950 -0.200 0.000 2.444 93 F HA 0.603 5.131 4.527 0.001 0.000 0.342 93 F C 0.104 175.866 175.800 -0.062 0.000 1.121 93 F CA -0.953 56.989 58.000 -0.096 0.000 0.997 93 F CB 2.037 40.968 39.000 -0.114 0.000 1.130 93 F HN 0.184 nan 8.300 nan 0.000 0.454 94 V N 5.449 125.465 119.914 0.170 0.000 2.318 94 V HA 0.247 4.367 4.120 0.001 0.000 0.271 94 V C -0.141 176.018 176.094 0.108 0.000 1.030 94 V CA -0.655 61.725 62.300 0.134 0.000 0.844 94 V CB 0.786 32.727 31.823 0.197 0.000 1.015 94 V HN 0.452 nan 8.190 nan 0.000 0.460 95 L N 6.756 128.026 121.223 0.078 0.000 2.380 95 L HA 0.471 4.812 4.340 0.001 0.000 0.273 95 L C 0.508 177.393 176.870 0.024 0.000 1.138 95 L CA 0.526 55.389 54.840 0.038 0.000 0.832 95 L CB 0.339 42.410 42.059 0.021 0.000 1.124 95 L HN 0.485 nan 8.230 nan 0.000 0.454 96 R N 1.886 122.387 120.500 0.002 0.000 2.599 96 R HA 0.700 5.040 4.340 0.001 0.000 0.295 96 R C -0.945 175.347 176.300 -0.014 0.000 0.963 96 R CA -0.655 55.439 56.100 -0.010 0.000 0.883 96 R CB 1.914 32.192 30.300 -0.036 0.000 1.171 96 R HN 0.504 nan 8.270 nan 0.000 0.450 97 T N 1.264 115.812 114.554 -0.011 0.000 2.881 97 T HA 0.208 4.558 4.350 0.001 0.000 0.290 97 T C -0.783 173.912 174.700 -0.009 0.000 1.000 97 T CA -0.828 61.265 62.100 -0.012 0.000 0.978 97 T CB 1.817 70.678 68.868 -0.013 0.000 0.997 97 T HN 0.273 nan 8.240 nan 0.000 0.443 98 D N 2.128 122.523 120.400 -0.009 0.000 2.525 98 D HA 0.040 4.681 4.640 0.001 0.000 0.235 98 D C 1.360 177.661 176.300 0.003 0.000 1.137 98 D CA 0.455 54.452 54.000 -0.005 0.000 0.868 98 D CB 0.846 41.642 40.800 -0.007 0.000 1.180 98 D HN 0.445 nan 8.370 nan 0.000 0.465 99 T N 1.667 116.223 114.554 0.003 0.000 2.720 99 T HA -0.199 4.151 4.350 0.001 0.000 0.268 99 T C 1.658 176.378 174.700 0.034 0.000 1.037 99 T CA 1.119 63.227 62.100 0.012 0.000 1.144 99 T CB -0.107 68.759 68.868 -0.003 0.000 0.864 99 T HN 0.333 nan 8.240 nan 0.000 0.444 100 N N 0.820 119.527 118.700 0.012 0.000 2.120 100 N HA -0.081 4.660 4.740 0.001 0.000 0.188 100 N C 1.759 177.302 175.510 0.054 0.000 1.024 100 N CA 0.888 53.948 53.050 0.017 0.000 0.852 100 N CB -0.549 37.933 38.487 -0.010 0.000 1.003 100 N HN 0.203 nan 8.380 nan 0.000 0.424 101 V N 0.685 120.617 119.914 0.029 0.000 2.358 101 V HA -0.159 3.961 4.120 0.001 0.000 0.246 101 V C 2.327 178.434 176.094 0.022 0.000 1.047 101 V CA 1.171 63.483 62.300 0.020 0.000 1.035 101 V CB -0.584 31.239 31.823 0.001 0.000 0.658 101 V HN 0.282 nan 8.190 nan 0.000 0.452 102 L N -0.627 120.610 121.223 0.025 0.000 2.046 102 L HA -0.178 4.162 4.340 0.001 0.000 0.208 102 L C 2.295 179.170 176.870 0.008 0.000 1.077 102 L CA 2.015 56.858 54.840 0.004 0.000 0.747 102 L CB -0.877 41.184 42.059 0.004 0.000 0.896 102 L HN 0.445 nan 8.230 nan 0.000 0.432 103 Y N 0.679 120.946 120.300 -0.055 0.000 2.128 103 Y HA -0.297 4.253 4.550 0.001 0.000 0.284 103 Y C 2.418 178.278 175.900 -0.066 0.000 1.154 103 Y CA 2.333 60.400 58.100 -0.054 0.000 1.149 103 Y CB -0.124 38.312 38.460 -0.039 0.000 0.976 103 Y HN 0.370 nan 8.280 nan 0.000 0.505 104 E N -0.266 119.990 120.200 0.094 0.000 2.110 104 E HA -0.235 4.116 4.350 0.001 0.000 0.193 104 E C 2.271 178.805 176.600 -0.109 0.000 0.988 104 E CA 1.265 57.669 56.400 0.007 0.000 0.804 104 E CB -0.191 29.535 29.700 0.045 0.000 0.745 104 E HN 0.540 nan 8.360 nan 0.000 0.458 105 R N 0.486 120.919 120.500 -0.112 0.000 2.073 105 R HA -0.089 4.252 4.340 0.001 0.000 0.234 105 R C 2.489 178.628 176.300 -0.267 0.000 1.134 105 R CA 1.055 57.064 56.100 -0.152 0.000 0.952 105 R CB -0.283 29.945 30.300 -0.119 0.000 0.850 105 R HN 0.176 nan 8.270 nan 0.000 0.433 106 L N 0.206 121.220 121.223 -0.348 0.000 2.179 106 L HA -0.079 4.262 4.340 0.001 0.000 0.208 106 L C 2.517 179.033 176.870 -0.589 0.000 1.096 106 L CA 0.942 55.430 54.840 -0.585 0.000 0.779 106 L CB -0.382 41.388 42.059 -0.481 0.000 0.922 106 L HN 0.282 nan 8.230 nan 0.000 0.443 107 E N 0.465 120.372 120.200 -0.488 0.000 2.077 107 E HA -0.234 4.116 4.350 0.001 0.000 0.193 107 E C 2.004 178.462 176.600 -0.235 0.000 0.989 107 E CA 1.925 58.095 56.400 -0.383 0.000 0.800 107 E CB 0.112 29.569 29.700 -0.405 0.000 0.746 107 E HN 0.524 nan 8.360 nan 0.000 0.452 108 T N -1.762 112.663 114.554 -0.215 0.000 3.035 108 T HA -0.025 4.326 4.350 0.001 0.000 0.268 108 T C 1.717 176.326 174.700 -0.151 0.000 1.109 108 T CA 0.470 62.484 62.100 -0.144 0.000 1.119 108 T CB -0.202 68.599 68.868 -0.111 0.000 0.900 108 T HN 0.108 nan 8.240 nan 0.000 0.503 109 R N 0.836 121.184 120.500 -0.253 0.000 2.276 109 R HA 0.232 4.572 4.340 0.001 0.000 0.203 109 R C 1.821 178.077 176.300 -0.073 0.000 1.017 109 R CA 0.543 56.504 56.100 -0.231 0.000 1.010 109 R CB -0.261 29.716 30.300 -0.537 0.000 0.900 109 R HN 0.607 nan 8.270 nan 0.000 0.469 110 G N -0.008 108.753 108.800 -0.064 0.000 2.132 110 G HA2 -0.253 3.708 3.960 0.001 0.000 0.228 110 G HA3 -0.253 3.708 3.960 0.001 0.000 0.228 110 G C -0.365 174.628 174.900 0.156 0.000 1.000 110 G CA -0.470 44.652 45.100 0.037 0.000 0.693 110 G HN 0.152 nan 8.290 nan 0.000 0.515 111 Y N 1.663 121.917 120.300 -0.077 0.000 2.610 111 Y HA 0.263 4.814 4.550 0.001 0.000 0.332 111 Y C 1.328 177.191 175.900 -0.062 0.000 1.201 111 Y CA -0.786 57.270 58.100 -0.073 0.000 1.465 111 Y CB 0.239 38.636 38.460 -0.106 0.000 1.283 111 Y HN 0.592 nan 8.280 nan 0.000 0.563 112 N N 0.835 119.587 118.700 0.087 0.000 2.317 112 N HA -0.026 4.714 4.740 0.001 0.000 0.245 112 N C 0.936 176.476 175.510 0.050 0.000 1.294 112 N CA -0.142 52.937 53.050 0.048 0.000 0.924 112 N CB 0.269 38.770 38.487 0.024 0.000 1.186 112 N HN 0.700 nan 8.380 nan 0.000 0.495 113 E N -0.171 120.058 120.200 0.048 0.000 2.070 113 E HA -0.310 4.041 4.350 0.001 0.000 0.197 113 E C 1.393 178.028 176.600 0.058 0.000 1.004 113 E CA 1.406 57.843 56.400 0.062 0.000 0.805 113 E CB -0.027 29.708 29.700 0.058 0.000 0.744 113 E HN 0.678 nan 8.360 nan 0.000 0.451 114 K N 0.676 121.099 120.400 0.040 0.000 2.057 114 K HA -0.194 4.126 4.320 0.001 0.000 0.207 114 K C 2.260 178.884 176.600 0.040 0.000 1.049 114 K CA 1.560 57.871 56.287 0.039 0.000 0.931 114 K CB -0.027 32.490 32.500 0.028 0.000 0.714 114 K HN -0.076 nan 8.250 nan 0.000 0.440 115 K N 0.595 120.997 120.400 0.004 0.000 2.057 115 K HA -0.077 4.243 4.320 0.001 0.000 0.206 115 K C 2.141 178.744 176.600 0.005 0.000 1.050 115 K CA 0.913 57.161 56.287 -0.065 0.000 0.935 115 K CB -0.034 32.320 32.500 -0.244 0.000 0.715 115 K HN 0.118 nan 8.250 nan 0.000 0.439 116 L N 0.507 121.777 121.223 0.078 0.000 2.012 116 L HA -0.234 4.107 4.340 0.001 0.000 0.210 116 L C 2.330 179.251 176.870 0.084 0.000 1.073 116 L CA 1.803 56.699 54.840 0.093 0.000 0.748 116 L CB -0.546 41.529 42.059 0.027 0.000 0.891 116 L HN 0.334 nan 8.230 nan 0.000 0.431 117 T N -1.157 113.445 114.554 0.080 0.000 2.746 117 T HA -0.176 4.175 4.350 0.001 0.000 0.267 117 T C 1.434 176.138 174.700 0.006 0.000 1.039 117 T CA 1.420 63.555 62.100 0.059 0.000 1.142 117 T CB -0.252 68.651 68.868 0.058 0.000 0.866 117 T HN 0.336 nan 8.240 nan 0.000 0.444 118 D N 1.256 121.665 120.400 0.015 0.000 2.097 118 D HA -0.070 4.571 4.640 0.001 0.000 0.195 118 D C 2.176 178.431 176.300 -0.075 0.000 0.989 118 D CA 0.844 54.838 54.000 -0.010 0.000 0.827 118 D CB -0.408 40.411 40.800 0.032 0.000 0.966 118 D HN 0.325 nan 8.370 nan 0.000 0.456 119 N N 0.432 119.098 118.700 -0.058 0.000 2.142 119 N HA -0.108 4.633 4.740 0.001 0.000 0.186 119 N C 1.979 177.452 175.510 -0.061 0.000 1.023 119 N CA 0.353 53.367 53.050 -0.060 0.000 0.852 119 N CB -0.048 38.448 38.487 0.016 0.000 0.998 119 N HN 0.129 nan 8.380 nan 0.000 0.424 120 I N 2.136 122.686 120.570 -0.033 0.000 2.315 120 I HA -0.197 3.974 4.170 0.001 0.000 0.248 120 I C 2.288 178.303 176.117 -0.170 0.000 1.117 120 I CA 1.169 62.447 61.300 -0.037 0.000 1.404 120 I CB -0.134 37.916 38.000 0.082 0.000 1.071 120 I HN 0.102 nan 8.210 nan 0.000 0.419 121 Q N -1.106 118.528 119.800 -0.278 0.000 2.119 121 Q HA -0.257 4.083 4.340 0.001 0.000 0.201 121 Q C 2.529 178.123 176.000 -0.676 0.000 0.972 121 Q CA 1.750 57.142 55.803 -0.685 0.000 0.847 121 Q CB -0.600 27.722 28.738 -0.693 0.000 0.903 121 Q HN 0.658 nan 8.270 nan 0.000 0.433 122 C N 1.155 120.279 119.300 -0.293 0.000 2.385 122 C HA -0.223 4.237 4.460 0.001 0.000 0.275 122 C C 2.608 177.555 174.990 -0.071 0.000 1.207 122 C CA 1.701 60.645 59.018 -0.123 0.000 1.760 122 C CB -0.520 27.169 27.740 -0.085 0.000 2.051 122 C HN 0.556 nan 8.230 nan 0.000 0.467 123 E N 0.508 120.654 120.200 -0.090 0.000 2.046 123 E HA -0.077 4.273 4.350 0.001 0.000 0.190 123 E C 1.894 178.485 176.600 -0.015 0.000 0.982 123 E CA 1.692 58.073 56.400 -0.032 0.000 0.800 123 E CB -0.524 29.159 29.700 -0.029 0.000 0.756 123 E HN 0.700 nan 8.360 nan 0.000 0.449 124 I N 0.006 120.523 120.570 -0.087 0.000 2.264 124 I HA -0.244 3.926 4.170 0.001 0.000 0.248 124 I C 1.785 178.012 176.117 0.184 0.000 1.111 124 I CA 1.175 62.468 61.300 -0.011 0.000 1.382 124 I CB -0.334 37.608 38.000 -0.096 0.000 1.060 124 I HN 0.127 nan 8.210 nan 0.000 0.418 125 F N 0.606 120.578 119.950 0.037 0.000 2.802 125 F HA -0.005 4.522 4.527 0.001 0.000 0.300 125 F C 0.812 176.647 175.800 0.059 0.000 1.168 125 F CA -0.244 57.781 58.000 0.041 0.000 1.433 125 F CB -0.134 38.888 39.000 0.036 0.000 1.115 125 F HN 0.166 nan 8.300 nan 0.000 0.582 126 Q N -0.651 119.284 119.800 0.226 0.000 2.468 126 Q HA -0.201 4.140 4.340 0.001 0.000 0.289 126 Q C 1.093 177.214 176.000 0.203 0.000 1.299 126 Q CA 0.151 56.074 55.803 0.200 0.000 0.838 126 Q CB -2.197 26.675 28.738 0.225 0.000 1.195 126 Q HN 0.345 nan 8.270 nan 0.000 0.456 127 V N -0.161 119.856 119.914 0.171 0.000 2.287 127 V HA -0.277 3.843 4.120 0.001 0.000 0.248 127 V C 2.043 178.199 176.094 0.104 0.000 1.053 127 V CA 2.016 64.397 62.300 0.135 0.000 1.027 127 V CB -0.323 31.572 31.823 0.120 0.000 0.646 127 V HN 0.478 nan 8.190 nan 0.000 0.447 128 L N -1.124 120.165 121.223 0.109 0.000 2.093 128 L HA -0.144 4.197 4.340 0.001 0.000 0.208 128 L C 2.367 179.315 176.870 0.131 0.000 1.085 128 L CA 2.030 56.931 54.840 0.102 0.000 0.755 128 L CB -1.438 40.676 42.059 0.093 0.000 0.904 128 L HN 0.498 nan 8.230 nan 0.000 0.435 129 Y N 1.404 121.729 120.300 0.041 0.000 2.145 129 Y HA -0.226 4.325 4.550 0.001 0.000 0.286 129 Y C 2.524 178.445 175.900 0.035 0.000 1.145 129 Y CA 1.626 59.747 58.100 0.035 0.000 1.148 129 Y CB 0.018 38.498 38.460 0.034 0.000 0.981 129 Y HN 0.189 nan 8.280 nan 0.000 0.507 130 E N 0.343 120.478 120.200 -0.108 0.000 2.106 130 E HA -0.219 4.132 4.350 0.001 0.000 0.192 130 E C 2.143 178.663 176.600 -0.134 0.000 0.984 130 E CA 1.311 57.597 56.400 -0.190 0.000 0.806 130 E CB -0.305 29.369 29.700 -0.044 0.000 0.750 130 E HN 0.715 nan 8.360 nan 0.000 0.458 131 E N 0.620 120.792 120.200 -0.047 0.000 2.077 131 E HA -0.155 4.196 4.350 0.001 0.000 0.193 131 E C 1.980 178.570 176.600 -0.017 0.000 0.989 131 E CA 1.038 57.425 56.400 -0.022 0.000 0.800 131 E CB 0.012 29.726 29.700 0.023 0.000 0.746 131 E HN 0.174 nan 8.360 nan 0.000 0.452 132 A N 0.472 123.296 122.820 0.007 0.000 1.877 132 A HA -0.201 4.120 4.320 0.001 0.000 0.216 132 A C 2.457 180.066 177.584 0.042 0.000 1.186 132 A CA 2.386 54.485 52.037 0.104 0.000 0.620 132 A CB -1.247 17.793 19.000 0.066 0.000 0.822 132 A HN 0.522 nan 8.150 nan 0.000 0.443 133 T N -2.366 112.087 114.554 -0.168 0.000 2.915 133 T HA 0.137 4.488 4.350 0.001 0.000 0.269 133 T C 1.814 176.438 174.700 -0.126 0.000 1.071 133 T CA 1.470 63.453 62.100 -0.195 0.000 1.132 133 T CB -0.416 68.214 68.868 -0.396 0.000 0.878 133 T HN 0.541 nan 8.240 nan 0.000 0.479 134 A N 1.068 123.812 122.820 -0.127 0.000 2.066 134 A HA 0.185 4.505 4.320 0.001 0.000 0.218 134 A C 2.481 179.974 177.584 -0.151 0.000 1.157 134 A CA 1.302 53.270 52.037 -0.115 0.000 0.670 134 A CB -0.456 18.485 19.000 -0.098 0.000 0.804 134 A HN 0.536 nan 8.150 nan 0.000 0.453 135 S N -2.167 113.410 115.700 -0.206 0.000 2.497 135 S HA 0.318 4.788 4.470 0.001 0.000 0.218 135 S C -0.290 173.860 174.600 -0.751 0.000 1.023 135 S CA 0.011 57.926 58.200 -0.476 0.000 0.913 135 S CB -0.031 62.819 63.200 -0.583 0.000 0.800 135 S HN 0.559 nan 8.310 nan 0.000 0.505 136 Y N 1.165 121.436 120.300 -0.049 0.000 2.576 136 Y HA 0.427 4.978 4.550 0.001 0.000 0.346 136 Y C -0.082 175.787 175.900 -0.051 0.000 1.018 136 Y CA -1.504 56.574 58.100 -0.036 0.000 1.050 136 Y CB 0.894 39.331 38.460 -0.038 0.000 1.280 136 Y HN -0.278 nan 8.280 nan 0.000 0.474 137 K N 1.278 121.756 120.400 0.130 0.000 2.489 137 K HA -0.089 4.231 4.320 0.001 0.000 0.278 137 K C 0.967 177.579 176.600 0.020 0.000 1.000 137 K CA 0.233 56.555 56.287 0.058 0.000 1.012 137 K CB 0.696 33.238 32.500 0.069 0.000 0.903 137 K HN 0.834 nan 8.250 nan 0.000 0.485 138 E N 3.045 123.240 120.200 -0.008 0.000 2.097 138 E HA -0.268 4.083 4.350 0.001 0.000 0.196 138 E C 1.433 177.987 176.600 -0.077 0.000 1.000 138 E CA 1.699 58.075 56.400 -0.039 0.000 0.804 138 E CB 0.217 29.905 29.700 -0.020 0.000 0.740 138 E HN 0.637 nan 8.360 nan 0.000 0.454 139 E N 0.836 121.016 120.200 -0.033 0.000 2.338 139 E HA -0.179 4.172 4.350 0.001 0.000 0.197 139 E C 2.015 178.570 176.600 -0.075 0.000 1.007 139 E CA 1.224 57.611 56.400 -0.022 0.000 0.849 139 E CB -0.437 29.296 29.700 0.055 0.000 0.774 139 E HN 0.660 nan 8.360 nan 0.000 0.506 140 I N -1.772 118.731 120.570 -0.111 0.000 4.018 140 I HA 0.217 4.387 4.170 0.001 0.000 0.337 140 I C -0.007 175.867 176.117 -0.405 0.000 1.327 140 I CA -0.456 60.756 61.300 -0.147 0.000 1.100 140 I CB 0.840 38.834 38.000 -0.012 0.000 1.025 140 I HN -0.272 nan 8.210 nan 0.000 0.396 141 V N 3.530 123.160 119.914 -0.474 0.000 2.394 141 V HA 0.455 4.576 4.120 0.001 0.000 0.282 141 V C -0.584 175.173 176.094 -0.563 0.000 1.031 141 V CA -0.262 61.796 62.300 -0.403 0.000 0.881 141 V CB 0.775 32.505 31.823 -0.155 0.000 0.982 141 V HN 0.284 nan 8.190 nan 0.000 0.451 142 H N 3.631 122.636 119.070 -0.108 0.000 2.679 142 H HA 0.433 4.990 4.556 0.001 0.000 0.360 142 H C -0.835 174.555 175.328 0.103 0.000 1.105 142 H CA -0.662 55.394 56.048 0.014 0.000 1.196 142 H CB 2.177 31.944 29.762 0.010 0.000 1.636 142 H HN 0.615 nan 8.280 nan 0.000 0.531 143 Q N 2.422 122.325 119.800 0.171 0.000 2.261 143 Q HA 0.462 4.802 4.340 0.001 0.000 0.252 143 Q C -0.391 175.669 176.000 0.101 0.000 0.915 143 Q CA -0.469 55.379 55.803 0.075 0.000 0.915 143 Q CB 1.816 30.481 28.738 -0.122 0.000 1.204 143 Q HN 0.358 nan 8.270 nan 0.000 0.421 144 L N 4.275 125.543 121.223 0.076 0.000 2.362 144 L HA 0.501 4.841 4.340 0.001 0.000 0.275 144 L C -2.272 174.592 176.870 -0.010 0.000 0.998 144 L CA -2.426 52.429 54.840 0.025 0.000 0.820 144 L CB 1.859 43.907 42.059 -0.018 0.000 1.270 144 L HN 0.403 nan 8.230 nan 0.000 0.415 145 P HA 0.046 nan 4.420 nan 0.000 0.276 145 P C -0.424 176.856 177.300 -0.032 0.000 1.230 145 P CA -0.209 62.875 63.100 -0.026 0.000 0.776 145 P CB 1.563 33.248 31.700 -0.025 0.000 0.888 146 S N 2.203 117.886 115.700 -0.028 0.000 2.407 146 S HA 0.272 4.743 4.470 0.001 0.000 0.166 146 S C 0.363 174.947 174.600 -0.027 0.000 1.445 146 S CA -0.485 57.696 58.200 -0.032 0.000 1.260 146 S CB -1.025 62.157 63.200 -0.030 0.000 1.401 146 S HN 0.318 nan 8.310 nan 0.000 0.379 147 N N 1.250 119.935 118.700 -0.026 0.000 2.510 147 N HA 0.274 5.014 4.740 0.001 0.000 0.186 147 N C -0.080 175.416 175.510 -0.023 0.000 1.051 147 N CA 0.222 53.258 53.050 -0.022 0.000 0.877 147 N CB 0.463 38.939 38.487 -0.018 0.000 1.183 147 N HN 0.272 nan 8.380 nan 0.000 0.443 148 K N -0.259 120.126 120.400 -0.025 0.000 2.443 148 K HA 0.317 4.638 4.320 0.001 0.000 0.251 148 K C -2.183 174.399 176.600 -0.029 0.000 0.972 148 K CA -2.014 54.258 56.287 -0.025 0.000 0.833 148 K CB 2.458 34.945 32.500 -0.021 0.000 1.317 148 K HN -0.286 nan 8.250 nan 0.000 0.441 149 P HA -0.244 nan 4.420 nan 0.000 0.216 149 P C 0.779 178.061 177.300 -0.032 0.000 1.150 149 P CA 1.320 64.401 63.100 -0.031 0.000 0.837 149 P CB 0.249 31.933 31.700 -0.027 0.000 0.786 150 E N 0.483 120.667 120.200 -0.027 0.000 2.160 150 E HA -0.225 4.125 4.350 0.001 0.000 0.195 150 E C 1.656 178.237 176.600 -0.032 0.000 0.991 150 E CA 1.335 57.719 56.400 -0.027 0.000 0.810 150 E CB -0.959 28.728 29.700 -0.021 0.000 0.742 150 E HN 0.418 nan 8.360 nan 0.000 0.466 151 E N 0.614 120.793 120.200 -0.034 0.000 2.107 151 E HA -0.098 4.252 4.350 0.001 0.000 0.191 151 E C 2.149 178.716 176.600 -0.054 0.000 0.982 151 E CA 0.599 56.974 56.400 -0.041 0.000 0.809 151 E CB -0.140 29.538 29.700 -0.037 0.000 0.756 151 E HN 0.106 nan 8.360 nan 0.000 0.459 152 L N 1.815 123.006 121.223 -0.053 0.000 2.012 152 L HA -0.235 4.106 4.340 0.001 0.000 0.210 152 L C 2.207 179.037 176.870 -0.066 0.000 1.073 152 L CA 2.023 56.825 54.840 -0.064 0.000 0.748 152 L CB -0.442 41.583 42.059 -0.057 0.000 0.891 152 L HN 0.082 nan 8.230 nan 0.000 0.431 153 E N -0.756 119.412 120.200 -0.052 0.000 2.085 153 E HA -0.259 4.092 4.350 0.001 0.000 0.194 153 E C 1.842 178.412 176.600 -0.051 0.000 0.994 153 E CA 1.439 57.811 56.400 -0.047 0.000 0.801 153 E CB -0.062 29.616 29.700 -0.036 0.000 0.743 153 E HN 0.614 nan 8.360 nan 0.000 0.453 154 N N 0.961 119.631 118.700 -0.050 0.000 2.166 154 N HA -0.132 4.608 4.740 0.001 0.000 0.186 154 N C 1.478 176.942 175.510 -0.077 0.000 1.019 154 N CA 1.007 54.027 53.050 -0.051 0.000 0.856 154 N CB -0.536 37.925 38.487 -0.042 0.000 0.993 154 N HN 0.219 nan 8.380 nan 0.000 0.426 155 N N 0.827 119.465 118.700 -0.103 0.000 2.084 155 N HA -0.071 4.670 4.740 0.001 0.000 0.190 155 N C 1.941 177.344 175.510 -0.179 0.000 1.030 155 N CA 0.547 53.495 53.050 -0.169 0.000 0.849 155 N CB -0.632 37.745 38.487 -0.182 0.000 1.012 155 N HN 0.020 nan 8.380 nan 0.000 0.423 156 V N 1.561 121.400 119.914 -0.126 0.000 2.255 156 V HA -0.250 3.871 4.120 0.001 0.000 0.247 156 V C 2.099 178.152 176.094 -0.069 0.000 1.051 156 V CA 2.026 64.267 62.300 -0.099 0.000 1.018 156 V CB -0.647 31.132 31.823 -0.073 0.000 0.641 156 V HN 0.265 nan 8.190 nan 0.000 0.445 157 D N -0.854 119.515 120.400 -0.053 0.000 2.104 157 D HA -0.200 4.440 4.640 0.001 0.000 0.194 157 D C 2.263 178.556 176.300 -0.012 0.000 0.994 157 D CA 1.331 55.316 54.000 -0.025 0.000 0.830 157 D CB -0.075 40.712 40.800 -0.021 0.000 0.959 157 D HN 0.304 nan 8.370 nan 0.000 0.452 158 Q N -0.153 119.625 119.800 -0.036 0.000 2.084 158 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 158 Q C 2.604 178.619 176.000 0.025 0.000 0.978 158 Q CA 0.814 56.611 55.803 -0.010 0.000 0.844 158 Q CB -0.247 28.463 28.738 -0.046 0.000 0.898 158 Q HN 0.513 nan 8.270 nan 0.000 0.426 159 I N 0.298 120.825 120.570 -0.072 0.000 2.286 159 I HA -0.238 3.933 4.170 0.001 0.000 0.245 159 I C 2.244 178.453 176.117 0.153 0.000 1.104 159 I CA 0.648 61.938 61.300 -0.017 0.000 1.397 159 I CB -0.288 37.554 38.000 -0.264 0.000 1.072 159 I HN 0.104 nan 8.210 nan 0.000 0.417 160 L N 0.619 121.886 121.223 0.073 0.000 2.079 160 L HA -0.233 4.108 4.340 0.001 0.000 0.210 160 L C 2.528 179.466 176.870 0.114 0.000 1.081 160 L CA 1.598 56.490 54.840 0.087 0.000 0.752 160 L CB -0.529 41.552 42.059 0.037 0.000 0.896 160 L HN 0.200 nan 8.230 nan 0.000 0.433 161 K N -1.150 119.318 120.400 0.114 0.000 2.097 161 K HA -0.228 4.092 4.320 0.001 0.000 0.205 161 K C 1.888 178.586 176.600 0.164 0.000 1.050 161 K CA 1.649 58.002 56.287 0.111 0.000 0.938 161 K CB -0.275 32.279 32.500 0.090 0.000 0.718 161 K HN 0.305 nan 8.250 nan 0.000 0.442 162 W N 1.773 123.116 121.300 0.070 0.000 2.358 162 W HA -0.132 4.528 4.660 0.001 0.000 0.303 162 W C 1.484 178.098 176.519 0.157 0.000 1.208 162 W CA 1.267 58.686 57.345 0.123 0.000 1.274 162 W CB -0.116 29.436 29.460 0.154 0.000 1.138 162 W HN -0.095 nan 8.180 nan 0.000 0.515 163 I N 0.569 121.315 120.570 0.294 0.000 2.163 163 I HA -0.348 3.823 4.170 0.001 0.000 0.243 163 I C 2.523 178.631 176.117 -0.016 0.000 1.085 163 I CA 2.158 63.512 61.300 0.090 0.000 1.347 163 I CB -0.813 37.295 38.000 0.181 0.000 1.044 163 I HN 0.118 nan 8.210 nan 0.000 0.408 164 E N 0.622 120.835 120.200 0.022 0.000 2.085 164 E HA -0.335 4.015 4.350 0.001 0.000 0.194 164 E C 2.178 178.762 176.600 -0.026 0.000 0.994 164 E CA 1.567 57.973 56.400 0.010 0.000 0.801 164 E CB -0.001 29.711 29.700 0.020 0.000 0.743 164 E HN 0.327 nan 8.360 nan 0.000 0.453 165 Q N -0.078 119.681 119.800 -0.069 0.000 2.079 165 Q HA -0.175 4.166 4.340 0.001 0.000 0.200 165 Q C 1.635 177.554 176.000 -0.136 0.000 0.974 165 Q CA 2.056 57.798 55.803 -0.101 0.000 0.840 165 Q CB -0.660 28.018 28.738 -0.100 0.000 0.898 165 Q HN 0.524 nan 8.270 nan 0.000 0.430 166 W N 0.089 121.101 121.300 -0.480 0.000 2.358 166 W HA -0.134 4.526 4.660 0.001 0.000 0.303 166 W C 1.628 178.064 176.519 -0.138 0.000 1.208 166 W CA 1.614 58.698 57.345 -0.436 0.000 1.274 166 W CB -0.160 28.690 29.460 -1.016 0.000 1.138 166 W HN 0.178 nan 8.180 nan 0.000 0.515 167 I N 0.750 121.453 120.570 0.221 0.000 2.163 167 I HA -0.373 3.797 4.170 0.001 0.000 0.243 167 I C 2.598 178.708 176.117 -0.012 0.000 1.085 167 I CA 1.933 63.337 61.300 0.172 0.000 1.347 167 I CB -0.745 37.340 38.000 0.140 0.000 1.044 167 I HN -0.025 nan 8.210 nan 0.000 0.408 168 K N 0.875 121.246 120.400 -0.048 0.000 2.032 168 K HA -0.248 4.073 4.320 0.001 0.000 0.209 168 K C 1.607 178.107 176.600 -0.168 0.000 1.048 168 K CA 2.094 58.329 56.287 -0.086 0.000 0.927 168 K CB -0.088 32.368 32.500 -0.073 0.000 0.712 168 K HN 0.234 nan 8.250 nan 0.000 0.441 169 D N -0.300 119.946 120.400 -0.256 0.000 2.219 169 D HA -0.098 4.543 4.640 0.001 0.000 0.205 169 D C 0.792 176.683 176.300 -0.682 0.000 0.970 169 D CA 1.176 54.911 54.000 -0.442 0.000 0.851 169 D CB -0.009 40.480 40.800 -0.519 0.000 0.943 169 D HN 0.447 nan 8.370 nan 0.000 0.488 170 H N -1.222 117.524 119.070 -0.541 0.000 2.592 170 H HA 0.320 4.877 4.556 0.001 0.000 0.279 170 H C -0.376 174.777 175.328 -0.292 0.000 1.089 170 H CA -0.174 55.536 56.048 -0.563 0.000 1.150 170 H CB 0.141 29.205 29.762 -1.164 0.000 1.575 170 H HN -0.078 nan 8.280 nan 0.000 0.547 171 N N -0.036 118.586 118.700 -0.130 0.000 2.687 171 N HA 0.162 4.902 4.740 0.001 0.000 0.275 171 N C -0.794 174.674 175.510 -0.070 0.000 1.789 171 N CA -0.163 52.852 53.050 -0.058 0.000 0.806 171 N CB 1.271 39.755 38.487 -0.006 0.000 1.256 171 N HN -0.002 nan 8.380 nan 0.000 0.500 172 S N 0.000 115.643 115.700 -0.096 0.000 2.498 172 S HA 0.000 4.471 4.470 0.001 0.000 0.327 172 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 172 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517