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 1xdl_1_W DATA FIRST_RESID 6 DATA SEQUENCE ALTQEQKKEL SEIAQSIVAN GKGILAADES VGTMGNRLQR IKVENTEENR DATA SEQUENCE RQFREILFSV DSSINQSIGG VILFHETLYQ KDSQGKLFRN ILKEKGIVVG DATA SEQUENCE IKLDXXXXXX XXXXXXXXXX GLDGLSERCA QYKKDGVDFG KWRXXXXXXX DATA SEQUENCE XXXSSLAIQE NANALARYAS ICQQNGLVPI VEPXXXXXXX XDLEHCQYVT DATA SEQUENCE EKVLAAVYKA LNDHHVYLEG TLLKPNMVTX XXXXXXXYTP EQVAMATVTA DATA SEQUENCE LHRTVPAAVP GICFLSGGMS EEDATLNLNA INLCPLPKPW KLSFSYGRAL DATA SEQUENCE QASALAAWGG KAANKEATQE AFMKRAMANC QAAKGQYV 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.501 177.584 -0.138 0.000 1.274 6 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 6 A CB 0.000 18.815 19.000 -0.308 0.000 0.831 7 L N 1.605 122.715 121.223 -0.188 0.000 2.341 7 L HA 0.624 4.964 4.340 -0.000 0.000 0.267 7 L C 0.383 177.156 176.870 -0.162 0.000 1.009 7 L CA -0.513 54.218 54.840 -0.181 0.000 0.819 7 L CB 2.240 44.142 42.059 -0.261 0.000 1.323 7 L HN 0.558 nan 8.230 nan 0.000 0.425 8 T N -2.470 112.000 114.554 -0.140 0.000 2.902 8 T HA 0.165 4.514 4.350 -0.000 0.000 0.280 8 T C 0.609 175.226 174.700 -0.138 0.000 0.992 8 T CA -0.557 61.477 62.100 -0.110 0.000 1.015 8 T CB 1.657 70.479 68.868 -0.077 0.000 1.044 8 T HN 0.571 nan 8.240 nan 0.000 0.520 9 Q N 0.268 120.009 119.800 -0.098 0.000 2.133 9 Q HA -0.204 4.136 4.340 -0.000 0.000 0.208 9 Q C 2.145 178.084 176.000 -0.102 0.000 0.991 9 Q CA 2.399 58.146 55.803 -0.092 0.000 0.867 9 Q CB -0.308 28.400 28.738 -0.050 0.000 0.911 9 Q HN 0.928 nan 8.270 nan 0.000 0.417 10 E N -0.772 119.378 120.200 -0.083 0.000 2.046 10 E HA -0.217 4.133 4.350 -0.000 0.000 0.190 10 E C 2.008 178.552 176.600 -0.093 0.000 0.982 10 E CA 1.010 57.367 56.400 -0.070 0.000 0.800 10 E CB -0.042 29.629 29.700 -0.048 0.000 0.756 10 E HN 0.474 nan 8.360 nan 0.000 0.449 11 Q N 0.339 120.071 119.800 -0.114 0.000 2.152 11 Q HA -0.208 4.131 4.340 -0.000 0.000 0.206 11 Q C 2.162 178.047 176.000 -0.193 0.000 0.985 11 Q CA 1.707 57.435 55.803 -0.125 0.000 0.863 11 Q CB -0.013 28.648 28.738 -0.128 0.000 0.904 11 Q HN 0.182 nan 8.270 nan 0.000 0.422 12 K N 0.725 120.924 120.400 -0.335 0.000 1.984 12 K HA -0.154 4.165 4.320 -0.000 0.000 0.209 12 K C 2.077 178.550 176.600 -0.213 0.000 1.046 12 K CA 1.086 57.007 56.287 -0.609 0.000 0.934 12 K CB -0.174 31.703 32.500 -1.038 0.000 0.717 12 K HN 0.037 nan 8.250 nan 0.000 0.438 13 K N 1.598 121.923 120.400 -0.124 0.000 2.097 13 K HA -0.316 4.003 4.320 -0.000 0.000 0.214 13 K C 2.106 178.707 176.600 0.002 0.000 1.052 13 K CA 2.209 58.482 56.287 -0.024 0.000 0.932 13 K CB -0.082 32.401 32.500 -0.027 0.000 0.716 13 K HN 0.208 nan 8.250 nan 0.000 0.455 14 E N 0.404 120.592 120.200 -0.020 0.000 2.031 14 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 14 E C 2.221 178.838 176.600 0.027 0.000 0.994 14 E CA 1.280 57.680 56.400 0.000 0.000 0.800 14 E CB -0.113 29.582 29.700 -0.009 0.000 0.752 14 E HN 0.376 nan 8.360 nan 0.000 0.447 15 L N 1.046 122.291 121.223 0.036 0.000 2.012 15 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 15 L C 2.915 179.863 176.870 0.129 0.000 1.073 15 L CA 1.651 56.547 54.840 0.094 0.000 0.748 15 L CB -0.715 41.428 42.059 0.139 0.000 0.891 15 L HN 0.285 nan 8.230 nan 0.000 0.431 16 S N -0.842 114.976 115.700 0.197 0.000 2.355 16 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 16 S C 1.806 176.445 174.600 0.066 0.000 1.031 16 S CA 1.088 59.385 58.200 0.161 0.000 0.993 16 S CB -0.465 62.874 63.200 0.232 0.000 0.859 16 S HN 0.397 nan 8.310 nan 0.000 0.453 17 E N 0.934 121.165 120.200 0.052 0.000 2.130 17 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 17 E C 1.930 178.528 176.600 -0.002 0.000 0.998 17 E CA 1.661 58.073 56.400 0.020 0.000 0.806 17 E CB -0.304 29.404 29.700 0.015 0.000 0.738 17 E HN 0.675 nan 8.360 nan 0.000 0.459 18 I N 0.053 120.621 120.570 -0.002 0.000 2.333 18 I HA -0.148 4.022 4.170 -0.000 0.000 0.246 18 I C 2.561 178.628 176.117 -0.083 0.000 1.106 18 I CA 0.647 61.924 61.300 -0.039 0.000 1.411 18 I CB -0.367 37.621 38.000 -0.019 0.000 1.082 18 I HN 0.061 nan 8.210 nan 0.000 0.420 19 A N 0.735 123.524 122.820 -0.050 0.000 1.883 19 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 19 A C 2.288 179.823 177.584 -0.081 0.000 1.186 19 A CA 1.865 53.858 52.037 -0.073 0.000 0.624 19 A CB -0.695 18.290 19.000 -0.026 0.000 0.822 19 A HN 0.474 nan 8.150 nan 0.000 0.444 20 Q N -0.306 119.466 119.800 -0.047 0.000 2.049 20 Q HA -0.113 4.226 4.340 -0.000 0.000 0.198 20 Q C 2.371 178.335 176.000 -0.059 0.000 0.971 20 Q CA 1.681 57.459 55.803 -0.041 0.000 0.833 20 Q CB -0.271 28.457 28.738 -0.016 0.000 0.896 20 Q HN 0.827 nan 8.270 nan 0.000 0.434 21 S N 0.237 115.901 115.700 -0.060 0.000 2.528 21 S HA -0.096 4.374 4.470 -0.000 0.000 0.244 21 S C 1.669 176.208 174.600 -0.101 0.000 0.982 21 S CA 0.714 58.875 58.200 -0.065 0.000 0.953 21 S CB -0.360 62.808 63.200 -0.053 0.000 0.754 21 S HN 0.310 nan 8.310 nan 0.000 0.529 22 I N 0.983 121.466 120.570 -0.145 0.000 2.852 22 I HA 0.024 4.194 4.170 -0.000 0.000 0.264 22 I C 1.709 177.718 176.117 -0.182 0.000 1.179 22 I CA 0.735 61.912 61.300 -0.206 0.000 1.480 22 I CB 0.219 38.023 38.000 -0.326 0.000 1.111 22 I HN 0.389 nan 8.210 nan 0.000 0.441 23 V N -2.924 116.908 119.914 -0.137 0.000 3.477 23 V HA 0.437 4.557 4.120 -0.000 0.000 0.297 23 V C 2.237 178.293 176.094 -0.063 0.000 1.433 23 V CA 0.303 62.532 62.300 -0.118 0.000 1.052 23 V CB -0.192 31.571 31.823 -0.100 0.000 0.895 23 V HN 0.157 nan 8.190 nan 0.000 0.438 24 A N 2.669 125.456 122.820 -0.054 0.000 1.920 24 A HA -0.330 3.990 4.320 -0.000 0.000 0.229 24 A C 1.155 178.731 177.584 -0.013 0.000 1.516 24 A CA 2.970 54.990 52.037 -0.029 0.000 0.714 24 A CB -1.140 17.843 19.000 -0.029 0.000 0.845 24 A HN 0.856 nan 8.150 nan 0.000 0.493 25 N N -2.241 116.454 118.700 -0.009 0.000 2.790 25 N HA 0.471 5.210 4.740 -0.000 0.000 0.256 25 N C 0.362 175.886 175.510 0.024 0.000 1.409 25 N CA 0.324 53.379 53.050 0.008 0.000 0.799 25 N CB 1.173 39.666 38.487 0.009 0.000 1.170 25 N HN 0.761 nan 8.380 nan 0.000 0.507 26 G N 0.725 109.544 108.800 0.032 0.000 2.212 26 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.267 26 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.267 26 G C 0.162 175.115 174.900 0.088 0.000 1.002 26 G CA 0.480 45.622 45.100 0.070 0.000 0.729 26 G HN 0.445 nan 8.290 nan 0.000 0.517 27 K N 0.000 120.408 120.400 0.013 0.000 2.154 27 K HA 0.549 4.869 4.320 -0.000 0.000 0.264 27 K C 1.002 177.451 176.600 -0.251 0.000 1.008 27 K CA 0.366 56.637 56.287 -0.026 0.000 0.937 27 K CB 0.863 33.334 32.500 -0.049 0.000 1.002 27 K HN 0.281 nan 8.250 nan 0.000 0.469 28 G N 1.287 109.764 108.800 -0.537 0.000 3.140 28 G HA2 0.607 4.566 3.960 -0.000 0.000 0.271 28 G HA3 0.607 4.566 3.960 -0.000 0.000 0.271 28 G C -1.071 173.328 174.900 -0.834 0.000 1.370 28 G CA -0.767 43.390 45.100 -1.571 0.000 1.014 28 G HN 0.476 nan 8.290 nan 0.000 0.541 29 I N 0.224 120.327 120.570 -0.778 0.000 2.474 29 I HA 0.365 4.535 4.170 -0.000 0.000 0.294 29 I C -0.981 175.174 176.117 0.063 0.000 1.005 29 I CA -0.683 60.495 61.300 -0.203 0.000 1.113 29 I CB 2.071 40.003 38.000 -0.113 0.000 1.289 29 I HN 0.255 nan 8.210 nan 0.000 0.436 30 L N 6.339 127.670 121.223 0.180 0.000 2.309 30 L HA 0.671 5.011 4.340 -0.000 0.000 0.282 30 L C -0.020 176.987 176.870 0.229 0.000 1.036 30 L CA -0.073 54.926 54.840 0.265 0.000 0.806 30 L CB 1.514 43.761 42.059 0.313 0.000 1.220 30 L HN 0.659 nan 8.230 nan 0.000 0.429 31 A N 4.771 127.722 122.820 0.218 0.000 2.506 31 A HA 0.674 4.994 4.320 -0.000 0.000 0.320 31 A C 0.351 178.008 177.584 0.122 0.000 1.424 31 A CA 0.134 52.272 52.037 0.168 0.000 1.044 31 A CB -0.213 18.885 19.000 0.164 0.000 1.140 31 A HN 1.015 nan 8.150 nan 0.000 0.538 32 A N 2.749 125.644 122.820 0.126 0.000 3.106 32 A HA 0.484 4.804 4.320 -0.000 0.000 0.306 32 A C 0.260 177.928 177.584 0.139 0.000 1.192 32 A CA 0.137 52.232 52.037 0.098 0.000 0.994 32 A CB -0.410 18.701 19.000 0.185 0.000 1.107 32 A HN 0.748 nan 8.150 nan 0.000 0.585 33 D N -1.702 118.768 120.400 0.117 0.000 2.513 33 D HA 0.183 4.823 4.640 -0.000 0.000 0.222 33 D C -0.233 176.080 176.300 0.022 0.000 1.210 33 D CA -0.237 53.849 54.000 0.145 0.000 0.825 33 D CB -0.181 40.688 40.800 0.115 0.000 1.037 33 D HN 0.252 nan 8.370 nan 0.000 0.506 34 E N 1.079 121.272 120.200 -0.011 0.000 2.652 34 E HA 0.058 4.408 4.350 -0.000 0.000 0.255 34 E C 0.273 176.680 176.600 -0.322 0.000 0.952 34 E CA 0.098 56.436 56.400 -0.103 0.000 0.947 34 E CB 0.537 30.217 29.700 -0.033 0.000 0.912 34 E HN 0.167 nan 8.360 nan 0.000 0.489 35 S N 2.204 117.652 115.700 -0.419 0.000 2.572 35 S HA -0.044 4.426 4.470 -0.000 0.000 0.267 35 S C 1.468 175.782 174.600 -0.477 0.000 1.361 35 S CA -0.422 57.364 58.200 -0.690 0.000 1.009 35 S CB 0.553 63.515 63.200 -0.397 0.000 0.888 35 S HN 0.382 nan 8.310 nan 0.000 0.553 36 V N 3.607 123.255 119.914 -0.443 0.000 2.392 36 V HA -0.088 4.032 4.120 -0.000 0.000 0.249 36 V C 2.516 178.560 176.094 -0.083 0.000 1.059 36 V CA 2.301 64.521 62.300 -0.135 0.000 1.051 36 V CB -1.653 30.174 31.823 0.006 0.000 0.658 36 V HN 0.975 nan 8.190 nan 0.000 0.455 37 G N -0.798 107.942 108.800 -0.099 0.000 2.396 37 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.214 37 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.214 37 G C 1.657 176.517 174.900 -0.068 0.000 1.166 37 G CA 1.144 46.205 45.100 -0.065 0.000 0.793 37 G HN 0.438 nan 8.290 nan 0.000 0.533 38 T N 1.345 115.841 114.554 -0.096 0.000 2.622 38 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 38 T C 2.321 176.987 174.700 -0.057 0.000 1.047 38 T CA 1.781 63.834 62.100 -0.079 0.000 1.159 38 T CB -0.282 68.527 68.868 -0.099 0.000 0.863 38 T HN 0.180 nan 8.240 nan 0.000 0.422 39 M N 1.480 121.044 119.600 -0.061 0.000 2.144 39 M HA -0.038 4.441 4.480 -0.000 0.000 0.260 39 M C 2.160 178.452 176.300 -0.013 0.000 1.067 39 M CA 1.722 57.010 55.300 -0.020 0.000 1.095 39 M CB -0.908 31.693 32.600 0.002 0.000 1.365 39 M HN 0.280 nan 8.290 nan 0.000 0.406 40 G N -0.835 107.953 108.800 -0.019 0.000 2.443 40 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 40 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 40 G C 1.416 176.301 174.900 -0.026 0.000 1.131 40 G CA 0.926 46.017 45.100 -0.014 0.000 0.775 40 G HN 0.675 nan 8.290 nan 0.000 0.547 41 N N -0.232 118.449 118.700 -0.033 0.000 2.216 41 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 41 N C 2.326 177.812 175.510 -0.039 0.000 1.017 41 N CA 0.147 53.176 53.050 -0.035 0.000 0.861 41 N CB -0.007 38.458 38.487 -0.036 0.000 0.986 41 N HN 0.049 nan 8.380 nan 0.000 0.428 42 R N 1.008 121.484 120.500 -0.040 0.000 2.057 42 R HA -0.004 4.335 4.340 -0.000 0.000 0.229 42 R C 2.321 178.578 176.300 -0.073 0.000 1.136 42 R CA 0.565 56.634 56.100 -0.051 0.000 0.952 42 R CB -1.092 29.181 30.300 -0.045 0.000 0.848 42 R HN 0.337 nan 8.270 nan 0.000 0.430 43 L N 1.347 122.530 121.223 -0.067 0.000 2.127 43 L HA -0.215 4.124 4.340 -0.000 0.000 0.211 43 L C 2.681 179.504 176.870 -0.079 0.000 1.089 43 L CA 1.110 55.904 54.840 -0.076 0.000 0.757 43 L CB -0.511 41.533 42.059 -0.024 0.000 0.899 43 L HN 0.153 nan 8.230 nan 0.000 0.434 44 Q N 1.290 121.055 119.800 -0.058 0.000 2.014 44 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 44 Q C 2.191 178.153 176.000 -0.063 0.000 0.993 44 Q CA 2.025 57.796 55.803 -0.055 0.000 0.850 44 Q CB -0.217 28.496 28.738 -0.042 0.000 0.916 44 Q HN 0.389 nan 8.270 nan 0.000 0.417 45 R N 0.405 120.868 120.500 -0.061 0.000 2.096 45 R HA -0.111 4.229 4.340 -0.000 0.000 0.240 45 R C 2.465 178.721 176.300 -0.072 0.000 1.139 45 R CA 1.847 57.912 56.100 -0.058 0.000 0.952 45 R CB -1.163 29.107 30.300 -0.050 0.000 0.854 45 R HN 0.618 nan 8.270 nan 0.000 0.436 46 I N -0.332 120.181 120.570 -0.095 0.000 3.334 46 I HA 0.031 4.201 4.170 -0.000 0.000 0.282 46 I C -0.496 175.535 176.117 -0.144 0.000 1.313 46 I CA 0.455 61.683 61.300 -0.120 0.000 1.396 46 I CB -0.376 37.532 38.000 -0.154 0.000 1.054 46 I HN 0.099 nan 8.210 nan 0.000 0.495 47 K N 0.568 120.896 120.400 -0.119 0.000 3.241 47 K HA -0.053 4.266 4.320 -0.000 0.000 0.270 47 K C -0.970 175.541 176.600 -0.148 0.000 1.118 47 K CA 0.175 56.393 56.287 -0.115 0.000 0.792 47 K CB -2.081 30.356 32.500 -0.106 0.000 1.283 47 K HN 0.316 nan 8.250 nan 0.000 0.480 48 V N 0.287 120.115 119.914 -0.143 0.000 2.760 48 V HA 0.219 4.339 4.120 -0.000 0.000 0.309 48 V C 0.405 176.450 176.094 -0.080 0.000 1.077 48 V CA -0.921 61.287 62.300 -0.153 0.000 0.910 48 V CB 1.991 33.664 31.823 -0.249 0.000 1.008 48 V HN 0.313 nan 8.190 nan 0.000 0.424 49 E N 2.307 122.473 120.200 -0.057 0.000 2.413 49 E HA 0.023 4.372 4.350 -0.000 0.000 0.263 49 E C 0.047 176.651 176.600 0.006 0.000 1.015 49 E CA -0.119 56.268 56.400 -0.021 0.000 0.916 49 E CB 0.473 30.166 29.700 -0.012 0.000 0.947 49 E HN 0.646 nan 8.360 nan 0.000 0.440 50 N N 2.681 121.390 118.700 0.015 0.000 3.245 50 N HA 0.014 4.754 4.740 -0.000 0.000 0.296 50 N C -1.264 174.280 175.510 0.056 0.000 1.254 50 N CA 0.132 53.205 53.050 0.038 0.000 1.190 50 N CB 0.268 38.769 38.487 0.023 0.000 1.460 50 N HN 0.168 nan 8.380 nan 0.000 0.538 51 T N 0.076 114.674 114.554 0.072 0.000 2.907 51 T HA 0.102 4.452 4.350 -0.000 0.000 0.284 51 T C 1.153 175.920 174.700 0.112 0.000 1.004 51 T CA -0.574 61.574 62.100 0.081 0.000 1.063 51 T CB 1.158 70.069 68.868 0.071 0.000 0.992 51 T HN 0.484 nan 8.240 nan 0.000 0.483 52 E N 1.784 122.051 120.200 0.111 0.000 2.086 52 E HA -0.266 4.083 4.350 -0.000 0.000 0.200 52 E C 1.593 178.284 176.600 0.152 0.000 1.012 52 E CA 1.929 58.410 56.400 0.135 0.000 0.812 52 E CB 0.035 29.811 29.700 0.126 0.000 0.743 52 E HN 0.680 nan 8.360 nan 0.000 0.453 53 E N 1.115 121.398 120.200 0.139 0.000 2.021 53 E HA -0.242 4.108 4.350 -0.000 0.000 0.200 53 E C 1.747 178.468 176.600 0.202 0.000 1.015 53 E CA 2.101 58.593 56.400 0.154 0.000 0.824 53 E CB -0.453 29.325 29.700 0.130 0.000 0.762 53 E HN 0.299 nan 8.360 nan 0.000 0.454 54 N N 0.462 119.299 118.700 0.227 0.000 2.060 54 N HA -0.220 4.520 4.740 -0.000 0.000 0.195 54 N C 1.937 177.660 175.510 0.354 0.000 1.028 54 N CA 1.646 54.917 53.050 0.368 0.000 0.861 54 N CB -0.395 38.279 38.487 0.311 0.000 1.029 54 N HN 0.237 nan 8.380 nan 0.000 0.428 55 R N 0.834 121.480 120.500 0.244 0.000 2.082 55 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 55 R C 2.394 178.773 176.300 0.132 0.000 1.136 55 R CA 1.030 57.249 56.100 0.197 0.000 0.935 55 R CB -0.382 30.024 30.300 0.178 0.000 0.842 55 R HN 0.264 nan 8.270 nan 0.000 0.430 56 R N 1.152 121.755 120.500 0.173 0.000 2.119 56 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 56 R C 2.230 178.613 176.300 0.139 0.000 1.146 56 R CA 1.900 58.131 56.100 0.218 0.000 0.962 56 R CB -0.115 30.342 30.300 0.262 0.000 0.863 56 R HN 0.365 nan 8.270 nan 0.000 0.442 57 Q N -0.606 119.263 119.800 0.115 0.000 1.942 57 Q HA -0.212 4.128 4.340 -0.000 0.000 0.203 57 Q C 1.983 177.788 176.000 -0.326 0.000 0.987 57 Q CA 1.975 57.794 55.803 0.027 0.000 0.844 57 Q CB -0.360 28.515 28.738 0.229 0.000 0.911 57 Q HN 0.289 nan 8.270 nan 0.000 0.423 58 F N 1.485 120.930 119.950 -0.842 0.000 2.045 58 F HA -0.318 4.209 4.527 -0.000 0.000 0.297 58 F C 2.269 177.583 175.800 -0.809 0.000 1.114 58 F CA 2.037 59.241 58.000 -1.327 0.000 1.207 58 F CB -0.422 37.949 39.000 -1.049 0.000 0.964 58 F HN -0.044 nan 8.300 nan 0.000 0.486 59 R N 0.123 120.140 120.500 -0.805 0.000 2.094 59 R HA -0.249 4.090 4.340 -0.000 0.000 0.239 59 R C 2.362 178.048 176.300 -1.024 0.000 1.137 59 R CA 1.973 57.411 56.100 -1.104 0.000 0.943 59 R CB -0.823 29.028 30.300 -0.749 0.000 0.850 59 R HN 0.537 nan 8.270 nan 0.000 0.433 60 E N 0.692 120.585 120.200 -0.512 0.000 2.136 60 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 60 E C 1.823 178.295 176.600 -0.214 0.000 1.019 60 E CA 1.681 58.048 56.400 -0.055 0.000 0.819 60 E CB -0.122 29.730 29.700 0.254 0.000 0.739 60 E HN 0.343 nan 8.360 nan 0.000 0.458 61 I N 0.572 120.880 120.570 -0.438 0.000 2.058 61 I HA -0.351 3.819 4.170 -0.000 0.000 0.235 61 I C 2.572 178.380 176.117 -0.515 0.000 1.053 61 I CA 1.189 62.232 61.300 -0.427 0.000 1.313 61 I CB -0.530 37.142 38.000 -0.546 0.000 1.039 61 I HN 0.232 nan 8.210 nan 0.000 0.396 62 L N 0.119 120.796 121.223 -0.910 0.000 1.987 62 L HA -0.315 4.024 4.340 -0.000 0.000 0.230 62 L C 2.619 179.116 176.870 -0.621 0.000 1.089 62 L CA 1.841 56.025 54.840 -1.093 0.000 0.802 62 L CB -1.032 40.060 42.059 -1.612 0.000 0.905 62 L HN 0.136 nan 8.230 nan 0.000 0.441 63 F N 0.301 119.982 119.950 -0.448 0.000 2.287 63 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 63 F C 2.530 178.279 175.800 -0.084 0.000 1.069 63 F CA 1.210 59.074 58.000 -0.227 0.000 1.372 63 F CB -1.294 37.566 39.000 -0.233 0.000 1.056 63 F HN 0.205 nan 8.300 nan 0.000 0.523 64 S N -0.255 115.489 115.700 0.074 0.000 2.667 64 S HA 0.290 4.760 4.470 -0.000 0.000 0.251 64 S C 0.219 174.849 174.600 0.051 0.000 1.075 64 S CA -0.480 57.766 58.200 0.076 0.000 1.130 64 S CB -0.930 62.306 63.200 0.061 0.000 0.795 64 S HN 0.056 nan 8.310 nan 0.000 0.462 65 V N 1.221 121.178 119.914 0.071 0.000 3.083 65 V HA 0.265 4.385 4.120 -0.000 0.000 0.306 65 V C 0.365 176.514 176.094 0.091 0.000 1.077 65 V CA -0.770 61.589 62.300 0.098 0.000 1.073 65 V CB 1.219 33.150 31.823 0.181 0.000 1.081 65 V HN 0.644 nan 8.190 nan 0.000 0.474 66 D N 2.628 123.077 120.400 0.082 0.000 2.472 66 D HA -0.021 4.618 4.640 -0.000 0.000 0.237 66 D C 1.016 177.356 176.300 0.067 0.000 1.141 66 D CA 0.550 54.588 54.000 0.064 0.000 0.875 66 D CB 1.440 42.272 40.800 0.054 0.000 1.192 66 D HN 0.671 nan 8.370 nan 0.000 0.450 67 S N 1.821 117.554 115.700 0.054 0.000 2.592 67 S HA -0.172 4.298 4.470 -0.000 0.000 0.256 67 S C 1.747 176.376 174.600 0.049 0.000 0.974 67 S CA 0.898 59.129 58.200 0.051 0.000 0.963 67 S CB -0.377 62.846 63.200 0.037 0.000 0.750 67 S HN 0.593 nan 8.310 nan 0.000 0.538 68 S N 0.838 116.568 115.700 0.051 0.000 2.496 68 S HA 0.098 4.568 4.470 -0.000 0.000 0.224 68 S C 1.531 176.160 174.600 0.048 0.000 0.996 68 S CA -0.055 58.170 58.200 0.042 0.000 0.927 68 S CB -0.369 62.852 63.200 0.034 0.000 0.774 68 S HN 0.369 nan 8.310 nan 0.000 0.524 69 I N 4.497 125.111 120.570 0.074 0.000 2.567 69 I HA -0.160 4.010 4.170 -0.000 0.000 0.257 69 I C 1.927 178.092 176.117 0.080 0.000 1.184 69 I CA 1.002 62.356 61.300 0.089 0.000 1.451 69 I CB -0.582 37.526 38.000 0.179 0.000 1.089 69 I HN 0.522 nan 8.210 nan 0.000 0.441 70 N N 0.238 118.978 118.700 0.067 0.000 2.585 70 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 70 N C 1.373 176.904 175.510 0.035 0.000 1.102 70 N CA 1.067 54.147 53.050 0.050 0.000 0.920 70 N CB -0.518 37.992 38.487 0.038 0.000 0.963 70 N HN 0.569 nan 8.380 nan 0.000 0.447 71 Q N -0.701 119.121 119.800 0.037 0.000 2.408 71 Q HA 0.231 4.571 4.340 -0.000 0.000 0.205 71 Q C 0.541 176.565 176.000 0.042 0.000 0.919 71 Q CA 0.306 56.127 55.803 0.031 0.000 0.932 71 Q CB 0.481 29.235 28.738 0.025 0.000 1.058 71 Q HN 0.354 nan 8.270 nan 0.000 0.517 72 S N -0.371 115.362 115.700 0.055 0.000 2.632 72 S HA 0.237 4.707 4.470 -0.000 0.000 0.237 72 S C 0.017 174.700 174.600 0.139 0.000 1.037 72 S CA -0.140 58.119 58.200 0.098 0.000 1.009 72 S CB 1.040 64.274 63.200 0.057 0.000 0.974 72 S HN 0.085 nan 8.310 nan 0.000 0.544 73 I N 1.214 121.833 120.570 0.081 0.000 2.499 73 I HA 0.422 4.591 4.170 -0.000 0.000 0.288 73 I C 1.122 177.240 176.117 0.002 0.000 1.048 73 I CA -0.281 61.056 61.300 0.061 0.000 1.062 73 I CB 1.062 39.147 38.000 0.143 0.000 1.238 73 I HN 0.156 nan 8.210 nan 0.000 0.426 74 G N 4.100 112.855 108.800 -0.075 0.000 2.576 74 G HA2 0.411 4.371 3.960 -0.000 0.000 0.210 74 G HA3 0.411 4.371 3.960 -0.000 0.000 0.210 74 G C 0.519 175.357 174.900 -0.103 0.000 1.143 74 G CA 0.420 45.460 45.100 -0.099 0.000 0.819 74 G HN 0.762 nan 8.290 nan 0.000 0.534 75 G N -1.357 107.385 108.800 -0.097 0.000 2.704 75 G HA2 0.485 4.444 3.960 -0.000 0.000 0.293 75 G HA3 0.485 4.444 3.960 -0.000 0.000 0.293 75 G C -2.108 172.879 174.900 0.146 0.000 1.421 75 G CA -0.372 44.706 45.100 -0.036 0.000 0.870 75 G HN 0.340 nan 8.290 nan 0.000 0.492 76 V N 1.854 121.932 119.914 0.274 0.000 2.447 76 V HA 0.347 4.467 4.120 -0.000 0.000 0.292 76 V C 0.138 176.387 176.094 0.258 0.000 1.021 76 V CA -0.544 61.919 62.300 0.272 0.000 0.850 76 V CB 1.182 33.151 31.823 0.244 0.000 1.005 76 V HN 0.673 nan 8.190 nan 0.000 0.426 77 I N 5.526 126.236 120.570 0.233 0.000 2.634 77 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 77 I C -0.264 175.877 176.117 0.040 0.000 1.124 77 I CA 0.228 61.534 61.300 0.010 0.000 1.417 77 I CB 0.667 38.672 38.000 0.009 0.000 1.396 77 I HN 0.371 nan 8.210 nan 0.000 0.571 78 L N 5.179 126.385 121.223 -0.029 0.000 2.371 78 L HA 0.456 4.796 4.340 -0.000 0.000 0.262 78 L C -0.553 176.381 176.870 0.107 0.000 1.006 78 L CA -0.786 54.087 54.840 0.056 0.000 0.818 78 L CB 2.243 44.307 42.059 0.007 0.000 1.354 78 L HN 0.362 nan 8.230 nan 0.000 0.415 79 F N 1.060 121.028 119.950 0.030 0.000 2.389 79 F HA 0.189 4.716 4.527 -0.000 0.000 0.337 79 F C 1.694 177.564 175.800 0.117 0.000 1.112 79 F CA 0.052 58.089 58.000 0.062 0.000 1.192 79 F CB 0.516 39.563 39.000 0.079 0.000 1.185 79 F HN 0.515 nan 8.300 nan 0.000 0.552 80 H N 3.270 121.871 119.070 -0.781 0.000 2.357 80 H HA -0.215 4.341 4.556 -0.000 0.000 0.296 80 H C 1.886 177.052 175.328 -0.271 0.000 1.108 80 H CA 2.511 58.289 56.048 -0.450 0.000 1.273 80 H CB -0.010 29.478 29.762 -0.457 0.000 1.367 80 H HN 0.887 nan 8.280 nan 0.000 0.498 81 E N -0.272 119.655 120.200 -0.456 0.000 2.012 81 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 81 E C 2.018 178.708 176.600 0.149 0.000 1.007 81 E CA 2.234 58.636 56.400 0.003 0.000 0.816 81 E CB -0.065 29.750 29.700 0.190 0.000 0.762 81 E HN 0.465 nan 8.360 nan 0.000 0.451 82 T N 2.026 116.698 114.554 0.197 0.000 2.653 82 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 82 T C 1.912 176.720 174.700 0.181 0.000 1.035 82 T CA 1.518 63.760 62.100 0.236 0.000 1.154 82 T CB -0.525 68.481 68.868 0.229 0.000 0.862 82 T HN 0.202 nan 8.240 nan 0.000 0.441 83 L N -0.202 121.046 121.223 0.042 0.000 2.556 83 L HA -0.122 4.218 4.340 -0.000 0.000 0.230 83 L C 1.071 177.694 176.870 -0.412 0.000 1.163 83 L CA 1.481 56.226 54.840 -0.159 0.000 0.819 83 L CB -0.306 41.615 42.059 -0.229 0.000 0.939 83 L HN 0.348 nan 8.230 nan 0.000 0.452 84 Y N -2.309 117.974 120.300 -0.028 0.000 2.527 84 Y HA 0.262 4.811 4.550 -0.001 0.000 0.247 84 Y C 0.945 176.845 175.900 0.000 0.000 1.138 84 Y CA -0.682 57.397 58.100 -0.036 0.000 1.228 84 Y CB 0.250 38.670 38.460 -0.067 0.000 1.252 84 Y HN 0.120 nan 8.280 nan 0.000 0.531 85 Q N 1.254 121.161 119.800 0.178 0.000 2.368 85 Q HA 0.307 4.647 4.340 -0.000 0.000 0.237 85 Q C -0.543 175.315 176.000 -0.238 0.000 0.987 85 Q CA 0.040 55.929 55.803 0.143 0.000 0.896 85 Q CB 1.054 30.055 28.738 0.438 0.000 1.241 85 Q HN 0.147 nan 8.270 nan 0.000 0.485 86 K N 1.153 121.345 120.400 -0.347 0.000 2.385 86 K HA 0.220 4.539 4.320 -0.000 0.000 0.248 86 K C -1.047 175.196 176.600 -0.596 0.000 0.955 86 K CA -0.898 55.043 56.287 -0.577 0.000 0.816 86 K CB 1.323 33.666 32.500 -0.263 0.000 1.250 86 K HN 0.612 nan 8.250 nan 0.000 0.434 87 D N 0.052 120.080 120.400 -0.619 0.000 2.411 87 D HA 0.037 4.677 4.640 -0.000 0.000 0.251 87 D C 0.424 176.669 176.300 -0.091 0.000 1.201 87 D CA -0.390 53.466 54.000 -0.239 0.000 0.996 87 D CB 0.750 41.482 40.800 -0.112 0.000 1.101 87 D HN 0.304 nan 8.370 nan 0.000 0.504 88 S N -0.543 115.156 115.700 -0.002 0.000 2.441 88 S HA -0.180 4.290 4.470 -0.000 0.000 0.242 88 S C 1.349 175.943 174.600 -0.010 0.000 1.018 88 S CA 1.129 59.335 58.200 0.010 0.000 0.988 88 S CB -0.211 63.011 63.200 0.036 0.000 0.778 88 S HN 0.485 nan 8.310 nan 0.000 0.498 89 Q N -0.347 119.436 119.800 -0.027 0.000 2.280 89 Q HA 0.288 4.628 4.340 -0.000 0.000 0.201 89 Q C 1.465 177.434 176.000 -0.053 0.000 0.890 89 Q CA 0.593 56.378 55.803 -0.030 0.000 0.947 89 Q CB 0.011 28.735 28.738 -0.023 0.000 1.081 89 Q HN 0.592 nan 8.270 nan 0.000 0.502 90 G N 1.650 110.402 108.800 -0.080 0.000 2.184 90 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 90 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 90 G C 0.294 175.116 174.900 -0.130 0.000 0.975 90 G CA 0.695 45.738 45.100 -0.096 0.000 0.642 90 G HN 0.339 nan 8.290 nan 0.000 0.536 91 K N 0.136 120.447 120.400 -0.148 0.000 2.202 91 K HA 0.599 4.918 4.320 -0.000 0.000 0.264 91 K C 0.582 177.020 176.600 -0.270 0.000 1.010 91 K CA -0.727 55.465 56.287 -0.158 0.000 0.940 91 K CB 0.262 32.695 32.500 -0.112 0.000 0.983 91 K HN 0.174 nan 8.250 nan 0.000 0.475 92 L N 4.672 125.756 121.223 -0.232 0.000 2.331 92 L HA 0.121 4.461 4.340 -0.000 0.000 0.278 92 L C 0.762 177.475 176.870 -0.262 0.000 1.106 92 L CA -0.468 54.197 54.840 -0.292 0.000 0.824 92 L CB 0.464 42.401 42.059 -0.204 0.000 1.142 92 L HN 0.771 nan 8.230 nan 0.000 0.443 93 F N 1.475 121.318 119.950 -0.179 0.000 2.216 93 F HA -0.166 4.361 4.527 -0.001 0.000 0.300 93 F C 2.459 178.047 175.800 -0.353 0.000 1.085 93 F CA 1.018 58.830 58.000 -0.313 0.000 1.326 93 F CB -0.585 38.169 39.000 -0.409 0.000 1.027 93 F HN 0.526 nan 8.300 nan 0.000 0.497 94 R N 0.463 120.889 120.500 -0.123 0.000 2.139 94 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 94 R C 1.837 178.058 176.300 -0.132 0.000 1.145 94 R CA 1.751 57.749 56.100 -0.170 0.000 0.976 94 R CB -0.179 29.980 30.300 -0.234 0.000 0.866 94 R HN 0.209 nan 8.270 nan 0.000 0.449 95 N N -0.084 118.545 118.700 -0.117 0.000 2.428 95 N HA 0.020 4.760 4.740 -0.000 0.000 0.181 95 N C 1.773 177.244 175.510 -0.066 0.000 1.028 95 N CA 0.926 53.925 53.050 -0.084 0.000 0.877 95 N CB -0.013 38.426 38.487 -0.079 0.000 1.064 95 N HN 0.166 nan 8.380 nan 0.000 0.434 96 I N 1.707 122.240 120.570 -0.062 0.000 2.300 96 I HA -0.287 3.883 4.170 -0.000 0.000 0.252 96 I C 1.851 177.949 176.117 -0.031 0.000 1.119 96 I CA 1.194 62.481 61.300 -0.022 0.000 1.384 96 I CB -0.223 37.803 38.000 0.043 0.000 1.062 96 I HN 0.097 nan 8.210 nan 0.000 0.426 97 L N 0.150 121.317 121.223 -0.094 0.000 2.102 97 L HA -0.138 4.202 4.340 -0.000 0.000 0.202 97 L C 2.574 179.423 176.870 -0.034 0.000 1.076 97 L CA 0.930 55.721 54.840 -0.081 0.000 0.761 97 L CB -0.643 41.316 42.059 -0.166 0.000 0.921 97 L HN 0.142 nan 8.230 nan 0.000 0.444 98 K N 0.689 121.064 120.400 -0.043 0.000 2.211 98 K HA -0.269 4.051 4.320 -0.000 0.000 0.204 98 K C 1.993 178.585 176.600 -0.013 0.000 1.047 98 K CA 1.697 57.970 56.287 -0.023 0.000 0.935 98 K CB 0.106 32.589 32.500 -0.029 0.000 0.728 98 K HN 0.188 nan 8.250 nan 0.000 0.452 99 E N 1.695 121.887 120.200 -0.014 0.000 2.012 99 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 99 E C 0.663 177.267 176.600 0.007 0.000 1.007 99 E CA 1.873 58.271 56.400 -0.003 0.000 0.816 99 E CB -0.136 29.564 29.700 0.000 0.000 0.762 99 E HN 0.209 nan 8.360 nan 0.000 0.451 100 K N 0.067 120.477 120.400 0.016 0.000 2.706 100 K HA 0.155 4.475 4.320 -0.000 0.000 0.217 100 K C 0.630 177.243 176.600 0.022 0.000 1.019 100 K CA 0.441 56.744 56.287 0.026 0.000 1.181 100 K CB -0.533 31.996 32.500 0.047 0.000 0.940 100 K HN 0.443 nan 8.250 nan 0.000 0.491 101 G N 1.832 110.639 108.800 0.010 0.000 2.258 101 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.274 101 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.274 101 G C 0.112 175.015 174.900 0.004 0.000 1.021 101 G CA 0.101 45.204 45.100 0.005 0.000 0.798 101 G HN 0.398 nan 8.290 nan 0.000 0.507 102 I N 0.276 120.853 120.570 0.011 0.000 2.353 102 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 102 I C 0.872 176.999 176.117 0.017 0.000 0.992 102 I CA -0.992 60.318 61.300 0.017 0.000 1.268 102 I CB 1.634 39.661 38.000 0.045 0.000 1.387 102 I HN -0.154 nan 8.210 nan 0.000 0.478 103 V N 7.260 127.178 119.914 0.007 0.000 2.555 103 V HA 0.077 4.197 4.120 -0.000 0.000 0.286 103 V C 0.322 176.545 176.094 0.215 0.000 1.044 103 V CA -0.483 61.844 62.300 0.046 0.000 1.026 103 V CB 1.281 33.053 31.823 -0.084 0.000 0.981 103 V HN 0.381 nan 8.190 nan 0.000 0.480 104 V N 4.782 124.829 119.914 0.222 0.000 2.461 104 V HA 0.594 4.714 4.120 -0.000 0.000 0.275 104 V C 0.891 177.104 176.094 0.198 0.000 1.047 104 V CA -0.041 62.372 62.300 0.189 0.000 0.955 104 V CB 0.939 32.776 31.823 0.023 0.000 0.988 104 V HN 0.971 nan 8.190 nan 0.000 0.471 105 G N 3.166 111.918 108.800 -0.081 0.000 2.491 105 G HA2 0.691 4.650 3.960 -0.000 0.000 0.327 105 G HA3 0.691 4.650 3.960 -0.000 0.000 0.327 105 G C -1.241 173.351 174.900 -0.513 0.000 1.189 105 G CA -0.503 44.037 45.100 -0.933 0.000 0.956 105 G HN 0.621 nan 8.290 nan 0.000 0.491 106 I N -0.225 120.001 120.570 -0.573 0.000 2.563 106 I HA 0.296 4.465 4.170 -0.000 0.000 0.281 106 I C 0.092 176.002 176.117 -0.346 0.000 1.110 106 I CA -1.084 59.950 61.300 -0.444 0.000 1.073 106 I CB 1.508 39.098 38.000 -0.682 0.000 1.215 106 I HN 0.438 nan 8.210 nan 0.000 0.460 107 K N 7.279 127.572 120.400 -0.178 0.000 2.160 107 K HA 0.086 4.406 4.320 -0.000 0.000 0.263 107 K C 0.266 176.829 176.600 -0.062 0.000 1.120 107 K CA 0.154 56.403 56.287 -0.064 0.000 1.115 107 K CB 0.022 32.570 32.500 0.079 0.000 0.971 107 K HN 0.743 nan 8.250 nan 0.000 0.400 108 L N 3.458 124.631 121.223 -0.083 0.000 2.821 108 L HA -0.081 4.258 4.340 -0.000 0.000 0.254 108 L C 0.231 177.128 176.870 0.045 0.000 1.151 108 L CA 0.255 55.088 54.840 -0.012 0.000 0.937 108 L CB -0.977 41.106 42.059 0.040 0.000 1.141 108 L HN 0.721 nan 8.230 nan 0.000 0.425 127 L N -0.089 121.253 121.223 0.198 0.000 2.660 127 L HA 0.280 4.620 4.340 -0.000 0.000 0.238 127 L C -0.107 176.789 176.870 0.043 0.000 1.161 127 L CA 0.115 54.968 54.840 0.022 0.000 0.937 127 L CB -0.025 42.007 42.059 -0.046 0.000 1.122 127 L HN 0.132 nan 8.230 nan 0.000 0.435 128 D N 1.352 121.796 120.400 0.073 0.000 2.428 128 D HA 0.300 4.940 4.640 -0.000 0.000 0.221 128 D C 1.133 177.463 176.300 0.050 0.000 1.123 128 D CA 0.453 54.485 54.000 0.053 0.000 0.869 128 D CB 1.645 42.476 40.800 0.051 0.000 1.032 128 D HN 0.272 nan 8.370 nan 0.000 0.506 129 G N 2.107 110.931 108.800 0.039 0.000 2.184 129 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.264 129 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.264 129 G C 1.104 176.037 174.900 0.054 0.000 0.975 129 G CA 0.237 45.360 45.100 0.038 0.000 0.642 129 G HN 0.509 nan 8.290 nan 0.000 0.536 130 L N 1.517 122.780 121.223 0.066 0.000 2.270 130 L HA -0.004 4.336 4.340 -0.000 0.000 0.217 130 L C 2.723 179.647 176.870 0.090 0.000 1.107 130 L CA 2.915 57.810 54.840 0.092 0.000 0.772 130 L CB -0.666 41.429 42.059 0.060 0.000 0.902 130 L HN 0.530 nan 8.230 nan 0.000 0.439 131 S N -0.614 115.121 115.700 0.059 0.000 2.349 131 S HA -0.248 4.222 4.470 -0.000 0.000 0.216 131 S C 1.951 176.585 174.600 0.056 0.000 1.033 131 S CA 1.588 59.820 58.200 0.052 0.000 1.021 131 S CB -0.327 62.892 63.200 0.031 0.000 0.968 131 S HN 0.551 nan 8.310 nan 0.000 0.426 132 E N 0.600 120.824 120.200 0.040 0.000 2.418 132 E HA 0.051 4.401 4.350 -0.000 0.000 0.197 132 E C 2.090 178.705 176.600 0.025 0.000 1.026 132 E CA 0.368 56.783 56.400 0.025 0.000 0.862 132 E CB -0.126 29.580 29.700 0.009 0.000 0.799 132 E HN 0.482 nan 8.360 nan 0.000 0.518 133 R N -0.921 119.614 120.500 0.059 0.000 2.090 133 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 133 R C 1.799 178.206 176.300 0.178 0.000 1.110 133 R CA 1.274 57.422 56.100 0.080 0.000 0.973 133 R CB -0.361 30.030 30.300 0.151 0.000 0.869 133 R HN 0.280 nan 8.270 nan 0.000 0.440 134 C N 0.104 119.539 119.300 0.225 0.000 2.610 134 C HA 0.075 4.535 4.460 -0.000 0.000 0.285 134 C C 2.787 177.893 174.990 0.192 0.000 1.267 134 C CA 0.910 60.105 59.018 0.295 0.000 1.716 134 C CB -0.908 26.943 27.740 0.185 0.000 2.117 134 C HN 0.689 nan 8.230 nan 0.000 0.481 135 A N 0.156 123.038 122.820 0.104 0.000 2.082 135 A HA -0.362 3.958 4.320 -0.000 0.000 0.224 135 A C 1.920 179.528 177.584 0.040 0.000 1.179 135 A CA 2.760 54.833 52.037 0.061 0.000 0.670 135 A CB -0.749 18.272 19.000 0.034 0.000 0.817 135 A HN 0.771 nan 8.150 nan 0.000 0.475 136 Q N -1.188 118.614 119.800 0.004 0.000 1.946 136 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 136 Q C 1.800 177.778 176.000 -0.036 0.000 0.979 136 Q CA 2.228 57.983 55.803 -0.080 0.000 0.834 136 Q CB -0.731 27.862 28.738 -0.242 0.000 0.899 136 Q HN 0.626 nan 8.270 nan 0.000 0.431 137 Y N 0.967 121.305 120.300 0.062 0.000 2.102 137 Y HA -0.292 4.258 4.550 -0.001 0.000 0.280 137 Y C 2.332 178.243 175.900 0.019 0.000 1.178 137 Y CA 1.872 59.998 58.100 0.044 0.000 1.146 137 Y CB -0.765 37.718 38.460 0.039 0.000 0.968 137 Y HN 0.205 nan 8.280 nan 0.000 0.504 138 K N 1.177 121.693 120.400 0.193 0.000 2.034 138 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 138 K C 1.802 178.445 176.600 0.071 0.000 1.051 138 K CA 2.056 58.411 56.287 0.113 0.000 0.931 138 K CB -0.382 32.172 32.500 0.090 0.000 0.715 138 K HN 0.237 nan 8.250 nan 0.000 0.446 139 K N -0.420 120.012 120.400 0.053 0.000 2.525 139 K HA -0.047 4.273 4.320 -0.000 0.000 0.192 139 K C 0.164 176.775 176.600 0.019 0.000 1.029 139 K CA 0.853 57.156 56.287 0.027 0.000 1.029 139 K CB 0.139 32.648 32.500 0.016 0.000 0.814 139 K HN 0.156 nan 8.250 nan 0.000 0.503 140 D N -1.323 119.095 120.400 0.030 0.000 2.407 140 D HA 0.149 4.789 4.640 -0.000 0.000 0.208 140 D C 0.678 176.958 176.300 -0.033 0.000 1.083 140 D CA 0.747 54.748 54.000 0.002 0.000 0.844 140 D CB 1.309 42.122 40.800 0.023 0.000 0.967 140 D HN 0.332 nan 8.370 nan 0.000 0.506 141 G N -0.337 108.462 108.800 -0.002 0.000 2.273 141 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.162 141 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.162 141 G C 0.037 174.941 174.900 0.007 0.000 1.006 141 G CA -0.027 45.062 45.100 -0.017 0.000 0.704 141 G HN 0.159 nan 8.290 nan 0.000 0.487 142 V N 0.963 120.902 119.914 0.042 0.000 2.617 142 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 142 V C 0.452 176.602 176.094 0.094 0.000 1.048 142 V CA -0.145 62.185 62.300 0.051 0.000 0.964 142 V CB 1.789 33.631 31.823 0.032 0.000 1.004 142 V HN 0.164 nan 8.190 nan 0.000 0.466 143 D N 1.338 121.833 120.400 0.158 0.000 2.473 143 D HA 0.172 4.811 4.640 -0.000 0.000 0.242 143 D C -0.141 176.335 176.300 0.293 0.000 1.106 143 D CA 0.742 54.860 54.000 0.196 0.000 0.854 143 D CB 1.399 42.307 40.800 0.181 0.000 1.192 143 D HN 0.527 nan 8.370 nan 0.000 0.503 144 F N 0.433 120.393 119.950 0.017 0.000 2.591 144 F HA 0.729 5.256 4.527 -0.001 0.000 0.309 144 F C -0.338 175.479 175.800 0.028 0.000 1.098 144 F CA -1.368 56.648 58.000 0.027 0.000 0.937 144 F CB 1.354 40.367 39.000 0.021 0.000 1.250 144 F HN -0.203 nan 8.300 nan 0.000 0.447 145 G N 2.189 110.963 108.800 -0.043 0.000 2.489 145 G HA2 0.580 4.540 3.960 -0.000 0.000 0.327 145 G HA3 0.580 4.540 3.960 -0.000 0.000 0.327 145 G C -1.876 173.036 174.900 0.020 0.000 1.189 145 G CA -1.075 43.947 45.100 -0.129 0.000 0.962 145 G HN 0.957 nan 8.290 nan 0.000 0.486 146 K N -1.019 119.375 120.400 -0.009 0.000 2.316 146 K HA 0.618 4.937 4.320 -0.000 0.000 0.234 146 K C -1.729 174.944 176.600 0.121 0.000 1.054 146 K CA -1.032 55.312 56.287 0.095 0.000 0.879 146 K CB 2.526 35.032 32.500 0.011 0.000 1.252 146 K HN 0.592 nan 8.250 nan 0.000 0.471 147 W N 2.043 123.258 121.300 -0.141 0.000 3.739 147 W HA 0.231 4.891 4.660 0.000 0.000 0.282 147 W C -2.058 174.374 176.519 -0.146 0.000 1.202 147 W CA -0.457 56.699 57.345 -0.314 0.000 1.163 147 W CB 0.810 29.666 29.460 -1.007 0.000 1.289 147 W HN 0.796 nan 8.180 nan 0.000 0.571 160 S N 0.637 116.335 115.700 -0.003 0.000 2.456 160 S HA -0.182 4.287 4.470 -0.000 0.000 0.232 160 S C 1.895 176.500 174.600 0.008 0.000 1.046 160 S CA 1.899 60.101 58.200 0.004 0.000 1.175 160 S CB -1.068 62.137 63.200 0.009 0.000 1.129 160 S HN 0.975 nan 8.310 nan 0.000 0.420 161 L N 1.792 123.021 121.223 0.011 0.000 2.054 161 L HA -0.293 4.047 4.340 -0.000 0.000 0.220 161 L C 2.364 179.243 176.870 0.016 0.000 1.081 161 L CA 2.270 57.118 54.840 0.015 0.000 0.780 161 L CB -1.033 41.035 42.059 0.014 0.000 0.893 161 L HN 0.350 nan 8.230 nan 0.000 0.438 162 A N -0.591 122.235 122.820 0.011 0.000 1.851 162 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 162 A C 2.216 179.809 177.584 0.014 0.000 1.195 162 A CA 2.268 54.312 52.037 0.012 0.000 0.622 162 A CB -0.940 18.062 19.000 0.005 0.000 0.831 162 A HN 0.499 nan 8.150 nan 0.000 0.444 163 I N -0.124 120.450 120.570 0.007 0.000 2.039 163 I HA -0.363 3.807 4.170 -0.000 0.000 0.233 163 I C 2.889 179.014 176.117 0.014 0.000 1.040 163 I CA 2.080 63.384 61.300 0.006 0.000 1.308 163 I CB -0.459 37.539 38.000 -0.002 0.000 1.035 163 I HN 0.604 nan 8.210 nan 0.000 0.392 164 Q N 0.830 120.640 119.800 0.017 0.000 2.268 164 Q HA -0.277 4.063 4.340 -0.000 0.000 0.210 164 Q C 1.683 177.701 176.000 0.030 0.000 0.988 164 Q CA 1.707 57.524 55.803 0.023 0.000 0.883 164 Q CB -0.245 28.509 28.738 0.027 0.000 0.911 164 Q HN 0.546 nan 8.270 nan 0.000 0.430 165 E N 0.552 120.771 120.200 0.032 0.000 2.216 165 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 165 E C 1.590 178.223 176.600 0.055 0.000 0.988 165 E CA 0.620 57.046 56.400 0.044 0.000 0.834 165 E CB -0.149 29.576 29.700 0.042 0.000 0.772 165 E HN 0.601 nan 8.360 nan 0.000 0.479 166 N N 0.983 119.714 118.700 0.052 0.000 2.109 166 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 166 N C 1.918 177.460 175.510 0.053 0.000 1.034 166 N CA 0.790 53.885 53.050 0.076 0.000 0.846 166 N CB -0.057 38.466 38.487 0.060 0.000 1.010 166 N HN 0.018 nan 8.380 nan 0.000 0.425 167 A N 2.928 125.758 122.820 0.016 0.000 1.953 167 A HA -0.273 4.046 4.320 -0.000 0.000 0.212 167 A C 1.717 179.266 177.584 -0.057 0.000 1.250 167 A CA 1.848 53.869 52.037 -0.027 0.000 0.726 167 A CB -1.177 17.813 19.000 -0.016 0.000 0.837 167 A HN 0.316 nan 8.150 nan 0.000 0.481 168 N N 0.253 118.942 118.700 -0.018 0.000 2.310 168 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 168 N C 1.580 177.038 175.510 -0.085 0.000 1.001 168 N CA 1.645 54.692 53.050 -0.005 0.000 0.890 168 N CB -0.491 38.072 38.487 0.127 0.000 0.972 168 N HN 0.611 nan 8.380 nan 0.000 0.445 169 A N 0.536 123.332 122.820 -0.040 0.000 1.943 169 A HA 0.128 4.448 4.320 -0.000 0.000 0.213 169 A C 2.393 179.908 177.584 -0.116 0.000 1.181 169 A CA 0.103 52.117 52.037 -0.039 0.000 0.653 169 A CB -0.344 18.696 19.000 0.066 0.000 0.833 169 A HN 0.127 nan 8.150 nan 0.000 0.451 170 L N -0.285 120.899 121.223 -0.066 0.000 2.012 170 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 170 L C 3.102 179.777 176.870 -0.325 0.000 1.073 170 L CA 1.371 56.178 54.840 -0.054 0.000 0.748 170 L CB -0.540 41.484 42.059 -0.058 0.000 0.891 170 L HN 0.430 nan 8.230 nan 0.000 0.431 171 A N -0.200 122.377 122.820 -0.404 0.000 1.902 171 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 171 A C 2.430 179.636 177.584 -0.629 0.000 1.181 171 A CA 1.851 53.495 52.037 -0.656 0.000 0.623 171 A CB -0.635 17.733 19.000 -1.054 0.000 0.818 171 A HN 0.358 nan 8.150 nan 0.000 0.443 172 R N -1.326 118.915 120.500 -0.433 0.000 2.096 172 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 172 R C 2.130 178.337 176.300 -0.155 0.000 1.139 172 R CA 2.283 58.305 56.100 -0.131 0.000 0.952 172 R CB -0.522 29.758 30.300 -0.033 0.000 0.854 172 R HN 0.745 nan 8.270 nan 0.000 0.436 173 Y N -0.295 119.782 120.300 -0.372 0.000 2.519 173 Y HA 0.262 4.812 4.550 -0.000 0.000 0.287 173 Y C 1.676 177.403 175.900 -0.287 0.000 1.128 173 Y CA 0.155 58.000 58.100 -0.426 0.000 1.282 173 Y CB -0.342 37.605 38.460 -0.856 0.000 1.027 173 Y HN 0.122 nan 8.280 nan 0.000 0.551 174 A N 1.220 123.526 122.820 -0.857 0.000 1.828 174 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 174 A C 2.513 179.870 177.584 -0.377 0.000 1.203 174 A CA 2.726 54.302 52.037 -0.769 0.000 0.614 174 A CB -1.524 17.154 19.000 -0.536 0.000 0.844 174 A HN 0.624 nan 8.150 nan 0.000 0.445 175 S N 0.307 115.871 115.700 -0.227 0.000 2.402 175 S HA -0.193 4.276 4.470 -0.000 0.000 0.233 175 S C 1.818 176.369 174.600 -0.081 0.000 1.030 175 S CA 1.580 59.718 58.200 -0.103 0.000 1.003 175 S CB -0.938 62.243 63.200 -0.033 0.000 0.813 175 S HN 0.480 nan 8.310 nan 0.000 0.477 176 I N 1.317 121.831 120.570 -0.092 0.000 2.072 176 I HA -0.239 3.931 4.170 -0.000 0.000 0.235 176 I C 2.783 178.897 176.117 -0.004 0.000 1.058 176 I CA 1.350 62.633 61.300 -0.028 0.000 1.320 176 I CB -1.038 36.963 38.000 0.002 0.000 1.047 176 I HN 0.391 nan 8.210 nan 0.000 0.397 177 C N 0.551 119.854 119.300 0.005 0.000 2.336 177 C HA -0.280 4.180 4.460 -0.000 0.000 0.272 177 C C 2.917 177.923 174.990 0.027 0.000 1.160 177 C CA 1.457 60.509 59.018 0.056 0.000 1.783 177 C CB -1.351 26.431 27.740 0.069 0.000 2.050 177 C HN 0.538 nan 8.230 nan 0.000 0.443 178 Q N -0.888 118.902 119.800 -0.016 0.000 2.170 178 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 178 Q C 2.202 178.196 176.000 -0.010 0.000 0.976 178 Q CA 1.030 56.831 55.803 -0.002 0.000 0.858 178 Q CB -0.255 28.480 28.738 -0.006 0.000 0.907 178 Q HN 0.640 nan 8.270 nan 0.000 0.433 179 Q N 0.188 119.979 119.800 -0.016 0.000 2.488 179 Q HA -0.005 4.334 4.340 -0.000 0.000 0.211 179 Q C 0.055 176.057 176.000 0.002 0.000 0.967 179 Q CA 0.598 56.392 55.803 -0.016 0.000 0.926 179 Q CB 0.344 29.072 28.738 -0.016 0.000 0.992 179 Q HN 0.297 nan 8.270 nan 0.000 0.506 180 N N -0.677 118.036 118.700 0.021 0.000 2.598 180 N HA 0.130 4.870 4.740 -0.000 0.000 0.309 180 N C 0.405 175.943 175.510 0.047 0.000 1.645 180 N CA 0.484 53.558 53.050 0.039 0.000 0.936 180 N CB 1.002 39.528 38.487 0.064 0.000 1.323 180 N HN 0.191 nan 8.380 nan 0.000 0.497 181 G N 0.343 109.161 108.800 0.030 0.000 2.249 181 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.273 181 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.273 181 G C 0.202 175.140 174.900 0.064 0.000 0.995 181 G CA 0.768 45.889 45.100 0.036 0.000 0.671 181 G HN 0.349 nan 8.290 nan 0.000 0.539 182 L N 0.125 121.395 121.223 0.079 0.000 2.375 182 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 182 L C 0.617 177.560 176.870 0.122 0.000 1.107 182 L CA -0.546 54.363 54.840 0.115 0.000 0.806 182 L CB 1.914 44.043 42.059 0.117 0.000 1.146 182 L HN -0.051 nan 8.230 nan 0.000 0.447 183 V N 4.329 124.354 119.914 0.186 0.000 2.364 183 V HA 0.265 4.385 4.120 -0.000 0.000 0.272 183 V C -1.998 174.224 176.094 0.213 0.000 1.036 183 V CA -1.521 60.877 62.300 0.164 0.000 0.880 183 V CB 0.993 32.894 31.823 0.131 0.000 0.991 183 V HN 0.629 nan 8.190 nan 0.000 0.460 184 P HA 0.168 nan 4.420 nan 0.000 0.267 184 P C 0.028 177.411 177.300 0.138 0.000 1.328 184 P CA 0.087 63.240 63.100 0.089 0.000 0.990 184 P CB 0.386 31.972 31.700 -0.191 0.000 1.168 185 I N 4.605 125.326 120.570 0.253 0.000 2.472 185 I HA -0.029 4.141 4.170 -0.000 0.000 0.305 185 I C 0.756 176.985 176.117 0.188 0.000 1.196 185 I CA -0.224 61.197 61.300 0.202 0.000 1.613 185 I CB 0.104 38.245 38.000 0.235 0.000 1.501 185 I HN 0.063 nan 8.210 nan 0.000 0.754 186 V N 6.421 126.388 119.914 0.089 0.000 2.509 186 V HA -0.105 4.015 4.120 -0.000 0.000 0.297 186 V C 1.157 177.294 176.094 0.072 0.000 1.014 186 V CA 0.549 62.886 62.300 0.063 0.000 1.127 186 V CB 0.526 32.271 31.823 -0.130 0.000 0.925 186 V HN 0.698 nan 8.190 nan 0.000 0.480 187 E N 6.399 126.681 120.200 0.137 0.000 2.939 187 E HA 0.235 4.585 4.350 -0.000 0.000 0.215 187 E C -1.860 174.778 176.600 0.063 0.000 1.025 187 E CA -1.378 55.077 56.400 0.091 0.000 1.259 187 E CB 0.525 30.291 29.700 0.110 0.000 1.228 187 E HN 0.686 nan 8.360 nan 0.000 0.443 198 L N 0.201 121.435 121.223 0.019 0.000 2.083 198 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 198 L C 1.968 178.868 176.870 0.050 0.000 1.083 198 L CA 1.960 56.744 54.840 -0.094 0.000 0.752 198 L CB -0.552 41.423 42.059 -0.140 0.000 0.899 198 L HN 0.661 nan 8.230 nan 0.000 0.433 199 E N -1.817 118.451 120.200 0.114 0.000 2.204 199 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 199 E C 1.921 178.608 176.600 0.144 0.000 0.989 199 E CA 0.550 57.018 56.400 0.113 0.000 0.824 199 E CB -0.042 29.715 29.700 0.095 0.000 0.756 199 E HN 0.620 nan 8.360 nan 0.000 0.477 200 H N 0.385 119.503 119.070 0.080 0.000 2.269 200 H HA -0.159 4.396 4.556 -0.000 0.000 0.299 200 H C 2.429 177.793 175.328 0.060 0.000 1.058 200 H CA 1.781 57.879 56.048 0.084 0.000 1.246 200 H CB -0.850 28.938 29.762 0.043 0.000 1.376 200 H HN 0.321 nan 8.280 nan 0.000 0.503 201 C N 1.488 120.917 119.300 0.215 0.000 2.396 201 C HA -0.209 4.251 4.460 -0.000 0.000 0.279 201 C C 2.882 177.929 174.990 0.096 0.000 1.229 201 C CA 2.178 61.260 59.018 0.106 0.000 1.801 201 C CB -1.146 26.610 27.740 0.026 0.000 2.050 201 C HN 0.666 nan 8.230 nan 0.000 0.491 202 Q N -1.376 118.492 119.800 0.113 0.000 1.969 202 Q HA -0.204 4.136 4.340 -0.000 0.000 0.198 202 Q C 2.239 178.340 176.000 0.168 0.000 0.978 202 Q CA 1.851 57.727 55.803 0.122 0.000 0.830 202 Q CB -0.755 28.052 28.738 0.115 0.000 0.896 202 Q HN 0.866 nan 8.270 nan 0.000 0.431 203 Y N 0.587 120.899 120.300 0.019 0.000 2.096 203 Y HA -0.357 4.193 4.550 -0.001 0.000 0.278 203 Y C 1.988 177.895 175.900 0.011 0.000 1.192 203 Y CA 1.458 59.558 58.100 -0.001 0.000 1.143 203 Y CB -0.093 38.339 38.460 -0.046 0.000 0.963 203 Y HN 0.057 nan 8.280 nan 0.000 0.505 204 V N 0.270 120.159 119.914 -0.041 0.000 2.220 204 V HA -0.373 3.747 4.120 -0.000 0.000 0.246 204 V C 2.287 178.370 176.094 -0.018 0.000 1.049 204 V CA 2.534 64.754 62.300 -0.133 0.000 1.003 204 V CB -1.346 30.445 31.823 -0.054 0.000 0.634 204 V HN 0.498 nan 8.190 nan 0.000 0.444 205 T N -0.198 114.378 114.554 0.037 0.000 2.685 205 T HA -0.287 4.062 4.350 -0.000 0.000 0.268 205 T C 1.772 176.510 174.700 0.063 0.000 1.034 205 T CA 2.141 64.272 62.100 0.052 0.000 1.149 205 T CB -0.360 68.550 68.868 0.072 0.000 0.860 205 T HN 0.642 nan 8.240 nan 0.000 0.449 206 E N 0.568 120.822 120.200 0.090 0.000 2.051 206 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 206 E C 2.345 178.998 176.600 0.088 0.000 0.991 206 E CA 0.971 57.429 56.400 0.097 0.000 0.799 206 E CB -0.127 29.650 29.700 0.128 0.000 0.748 206 E HN 0.430 nan 8.360 nan 0.000 0.449 207 K N 1.111 121.565 120.400 0.090 0.000 1.991 207 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 207 K C 2.187 178.807 176.600 0.034 0.000 1.049 207 K CA 1.601 57.925 56.287 0.062 0.000 0.932 207 K CB -0.134 32.368 32.500 0.003 0.000 0.717 207 K HN -0.040 nan 8.250 nan 0.000 0.441 208 V N 1.999 121.921 119.914 0.013 0.000 2.231 208 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 208 V C 2.512 178.622 176.094 0.027 0.000 1.058 208 V CA 2.094 64.400 62.300 0.010 0.000 1.022 208 V CB -0.624 31.203 31.823 0.006 0.000 0.640 208 V HN 0.347 nan 8.190 nan 0.000 0.445 209 L N 0.027 121.280 121.223 0.050 0.000 1.990 209 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 209 L C 2.704 179.655 176.870 0.136 0.000 1.072 209 L CA 1.934 56.834 54.840 0.099 0.000 0.755 209 L CB -0.721 41.404 42.059 0.111 0.000 0.889 209 L HN 0.396 nan 8.230 nan 0.000 0.432 210 A N -0.707 122.174 122.820 0.101 0.000 2.024 210 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 210 A C 2.384 180.016 177.584 0.080 0.000 1.164 210 A CA 1.829 53.923 52.037 0.096 0.000 0.643 210 A CB -0.650 18.393 19.000 0.071 0.000 0.806 210 A HN 0.496 nan 8.150 nan 0.000 0.451 211 A N -0.611 122.240 122.820 0.051 0.000 1.855 211 A HA 0.117 4.436 4.320 -0.000 0.000 0.213 211 A C 2.175 179.759 177.584 -0.000 0.000 1.195 211 A CA 1.390 53.444 52.037 0.028 0.000 0.610 211 A CB -0.996 18.014 19.000 0.016 0.000 0.837 211 A HN 0.380 nan 8.150 nan 0.000 0.444 212 V N -1.102 118.790 119.914 -0.036 0.000 2.250 212 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 212 V C 2.414 178.356 176.094 -0.254 0.000 1.060 212 V CA 2.412 64.617 62.300 -0.157 0.000 1.030 212 V CB -1.211 30.483 31.823 -0.215 0.000 0.643 212 V HN 0.648 nan 8.190 nan 0.000 0.445 213 Y N 0.208 120.485 120.300 -0.038 0.000 2.373 213 Y HA -0.135 4.414 4.550 -0.001 0.000 0.293 213 Y C 2.385 178.274 175.900 -0.018 0.000 1.129 213 Y CA 1.718 59.793 58.100 -0.041 0.000 1.226 213 Y CB -0.331 38.101 38.460 -0.047 0.000 1.000 213 Y HN 0.213 nan 8.280 nan 0.000 0.549 214 K N 0.711 121.164 120.400 0.089 0.000 2.001 214 K HA -0.117 4.202 4.320 -0.000 0.000 0.208 214 K C 2.260 178.892 176.600 0.053 0.000 1.048 214 K CA 1.480 57.810 56.287 0.071 0.000 0.932 214 K CB -0.705 31.830 32.500 0.058 0.000 0.715 214 K HN 0.107 nan 8.250 nan 0.000 0.437 215 A N 0.911 123.741 122.820 0.017 0.000 1.896 215 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 215 A C 2.270 179.858 177.584 0.008 0.000 1.206 215 A CA 2.231 54.278 52.037 0.015 0.000 0.647 215 A CB -1.075 17.875 19.000 -0.082 0.000 0.828 215 A HN 0.356 nan 8.150 nan 0.000 0.455 216 L N -0.569 120.595 121.223 -0.099 0.000 2.079 216 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 216 L C 2.358 179.260 176.870 0.054 0.000 1.081 216 L CA 1.806 56.587 54.840 -0.097 0.000 0.752 216 L CB -0.561 41.400 42.059 -0.163 0.000 0.896 216 L HN 0.623 nan 8.230 nan 0.000 0.433 217 N N -0.727 118.022 118.700 0.082 0.000 2.453 217 N HA -0.184 4.556 4.740 -0.000 0.000 0.183 217 N C 1.379 176.951 175.510 0.104 0.000 1.041 217 N CA 1.004 54.114 53.050 0.100 0.000 0.900 217 N CB 0.066 38.601 38.487 0.081 0.000 0.961 217 N HN 0.291 nan 8.380 nan 0.000 0.443 218 D N -0.665 119.821 120.400 0.143 0.000 2.144 218 D HA -0.067 4.573 4.640 -0.000 0.000 0.207 218 D C 0.932 177.308 176.300 0.126 0.000 0.970 218 D CA 0.940 55.010 54.000 0.117 0.000 0.853 218 D CB -0.557 40.317 40.800 0.124 0.000 1.007 218 D HN 0.568 nan 8.370 nan 0.000 0.469 219 H N -0.028 119.058 119.070 0.027 0.000 2.568 219 H HA -0.028 4.528 4.556 0.000 0.000 0.275 219 H C -0.056 175.338 175.328 0.111 0.000 1.028 219 H CA 0.298 56.368 56.048 0.036 0.000 1.173 219 H CB -0.460 29.295 29.762 -0.012 0.000 1.335 219 H HN 0.448 nan 8.280 nan 0.000 0.614 220 H N -0.229 118.903 119.070 0.103 0.000 2.677 220 H HA -0.151 4.405 4.556 -0.001 0.000 0.321 220 H C -0.442 174.932 175.328 0.077 0.000 1.171 220 H CA -0.315 55.777 56.048 0.073 0.000 1.139 220 H CB -1.126 28.666 29.762 0.050 0.000 1.515 220 H HN 0.045 nan 8.280 nan 0.000 0.423 221 V N 1.204 121.222 119.914 0.174 0.000 3.319 221 V HA -0.112 4.008 4.120 -0.000 0.000 0.303 221 V C 0.568 176.742 176.094 0.134 0.000 1.094 221 V CA 0.586 62.931 62.300 0.076 0.000 1.106 221 V CB 0.592 32.416 31.823 0.002 0.000 1.099 221 V HN 0.429 nan 8.190 nan 0.000 0.476 222 Y N 1.929 122.209 120.300 -0.033 0.000 2.931 222 Y HA 0.405 4.954 4.550 -0.001 0.000 0.330 222 Y C 0.824 176.731 175.900 0.011 0.000 1.115 222 Y CA -0.527 57.565 58.100 -0.015 0.000 1.283 222 Y CB -0.088 38.344 38.460 -0.047 0.000 1.215 222 Y HN 0.551 nan 8.280 nan 0.000 0.534 223 L N 1.780 122.893 121.223 -0.183 0.000 2.064 223 L HA -0.322 4.017 4.340 -0.000 0.000 0.216 223 L C 1.704 178.389 176.870 -0.308 0.000 1.077 223 L CA 1.964 56.709 54.840 -0.158 0.000 0.766 223 L CB -0.062 41.961 42.059 -0.058 0.000 0.890 223 L HN 0.512 nan 8.230 nan 0.000 0.435 224 E N -0.323 119.467 120.200 -0.682 0.000 2.209 224 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 224 E C 1.618 178.006 176.600 -0.353 0.000 0.993 224 E CA 1.139 57.184 56.400 -0.591 0.000 0.819 224 E CB -0.255 28.986 29.700 -0.765 0.000 0.745 224 E HN 0.468 nan 8.360 nan 0.000 0.477 225 G N -0.232 108.380 108.800 -0.313 0.000 3.814 225 G HA2 0.150 4.109 3.960 -0.000 0.000 0.293 225 G HA3 0.150 4.109 3.960 -0.000 0.000 0.293 225 G C 0.019 174.956 174.900 0.062 0.000 1.243 225 G CA -0.202 44.988 45.100 0.149 0.000 1.053 225 G HN 0.017 nan 8.290 nan 0.000 0.562 226 T N -0.316 114.226 114.554 -0.019 0.000 2.762 226 T HA 0.793 5.143 4.350 -0.000 0.000 0.272 226 T C -0.813 173.882 174.700 -0.007 0.000 0.982 226 T CA -0.357 61.737 62.100 -0.009 0.000 1.013 226 T CB 1.632 70.490 68.868 -0.017 0.000 1.309 226 T HN -0.005 nan 8.240 nan 0.000 0.572 227 L N 0.671 121.895 121.223 0.002 0.000 2.775 227 L HA 0.602 4.942 4.340 -0.000 0.000 0.263 227 L C -2.085 174.785 176.870 -0.000 0.000 1.017 227 L CA -1.018 53.816 54.840 -0.011 0.000 0.891 227 L CB 2.354 44.405 42.059 -0.012 0.000 1.482 227 L HN 0.425 nan 8.230 nan 0.000 0.410 228 L N 1.914 123.112 121.223 -0.042 0.000 2.438 228 L HA 0.470 4.809 4.340 -0.000 0.000 0.270 228 L C -0.876 175.925 176.870 -0.115 0.000 0.972 228 L CA -0.176 54.634 54.840 -0.050 0.000 0.831 228 L CB 1.579 43.614 42.059 -0.040 0.000 1.273 228 L HN 0.542 nan 8.230 nan 0.000 0.405 229 K N 7.028 127.394 120.400 -0.058 0.000 2.655 229 K HA 0.474 4.794 4.320 -0.000 0.000 0.213 229 K C -2.557 174.012 176.600 -0.051 0.000 1.126 229 K CA -1.657 54.597 56.287 -0.055 0.000 1.076 229 K CB 0.541 33.061 32.500 0.034 0.000 1.644 229 K HN 0.479 nan 8.250 nan 0.000 0.523 230 P HA 0.092 nan 4.420 nan 0.000 0.278 230 P C -1.166 176.159 177.300 0.041 0.000 1.258 230 P CA -0.529 62.535 63.100 -0.059 0.000 0.811 230 P CB 0.751 32.381 31.700 -0.116 0.000 1.063 231 N N 0.378 119.141 118.700 0.105 0.000 2.515 231 N HA 0.319 5.059 4.740 -0.000 0.000 0.279 231 N C 0.158 175.833 175.510 0.275 0.000 1.164 231 N CA -0.656 52.495 53.050 0.169 0.000 0.982 231 N CB 0.211 38.755 38.487 0.094 0.000 1.170 231 N HN 0.345 nan 8.380 nan 0.000 0.474 232 M N 0.888 120.660 119.600 0.288 0.000 2.243 232 M HA 0.156 4.636 4.480 -0.000 0.000 0.341 232 M C -0.776 175.584 176.300 0.100 0.000 1.130 232 M CA -0.591 54.831 55.300 0.203 0.000 1.162 232 M CB 0.773 33.390 32.600 0.029 0.000 1.497 232 M HN 0.342 nan 8.290 nan 0.000 0.456 233 V N 3.611 123.569 119.914 0.073 0.000 2.461 233 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 233 V C 0.255 176.331 176.094 -0.030 0.000 1.047 233 V CA -0.095 62.226 62.300 0.034 0.000 0.955 233 V CB 0.603 32.461 31.823 0.058 0.000 0.988 233 V HN 1.054 nan 8.190 nan 0.000 0.471 244 T N -0.064 114.561 114.554 0.119 0.000 2.937 244 T HA 0.124 4.474 4.350 -0.000 0.000 0.316 244 T C -2.008 172.730 174.700 0.064 0.000 1.079 244 T CA -1.071 61.070 62.100 0.068 0.000 1.131 244 T CB 1.206 70.097 68.868 0.038 0.000 1.000 244 T HN 0.331 nan 8.240 nan 0.000 0.549 245 P HA -0.115 nan 4.420 nan 0.000 0.217 245 P C 1.268 178.572 177.300 0.007 0.000 1.148 245 P CA 1.022 64.126 63.100 0.007 0.000 0.828 245 P CB 0.067 31.761 31.700 -0.010 0.000 0.783 246 E N -0.588 119.623 120.200 0.018 0.000 2.106 246 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 246 E C 2.075 178.692 176.600 0.028 0.000 0.984 246 E CA 1.260 57.670 56.400 0.017 0.000 0.806 246 E CB -0.819 28.892 29.700 0.019 0.000 0.750 246 E HN 0.440 nan 8.360 nan 0.000 0.458 247 Q N 0.033 119.862 119.800 0.049 0.000 1.994 247 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 247 Q C 2.289 178.325 176.000 0.060 0.000 0.976 247 Q CA 1.374 57.220 55.803 0.072 0.000 0.828 247 Q CB -0.265 28.547 28.738 0.124 0.000 0.894 247 Q HN 0.109 nan 8.270 nan 0.000 0.432 248 V N 1.558 121.505 119.914 0.054 0.000 2.363 248 V HA -0.361 3.758 4.120 -0.000 0.000 0.254 248 V C 2.216 178.305 176.094 -0.008 0.000 1.074 248 V CA 2.036 64.344 62.300 0.013 0.000 1.069 248 V CB -1.089 30.731 31.823 -0.004 0.000 0.659 248 V HN 0.453 nan 8.190 nan 0.000 0.455 249 A N -1.055 121.759 122.820 -0.011 0.000 1.874 249 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 249 A C 2.060 179.656 177.584 0.020 0.000 1.189 249 A CA 1.811 53.832 52.037 -0.026 0.000 0.615 249 A CB -0.467 18.514 19.000 -0.031 0.000 0.830 249 A HN 0.435 nan 8.150 nan 0.000 0.443 250 M N 0.864 120.483 119.600 0.032 0.000 2.605 250 M HA -0.150 4.330 4.480 -0.000 0.000 0.269 250 M C 2.194 178.537 176.300 0.072 0.000 1.064 250 M CA 2.266 57.594 55.300 0.047 0.000 1.078 250 M CB -1.212 31.415 32.600 0.046 0.000 1.234 250 M HN 0.416 nan 8.290 nan 0.000 0.483 251 A N -0.972 121.892 122.820 0.074 0.000 1.909 251 A HA -0.316 4.004 4.320 -0.000 0.000 0.221 251 A C 2.243 179.894 177.584 0.112 0.000 1.223 251 A CA 3.333 55.423 52.037 0.089 0.000 0.658 251 A CB -1.854 17.188 19.000 0.069 0.000 0.831 251 A HN 0.737 nan 8.150 nan 0.000 0.462 252 T N -0.333 114.280 114.554 0.099 0.000 2.635 252 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 252 T C 1.900 176.724 174.700 0.207 0.000 1.040 252 T CA 2.055 64.239 62.100 0.139 0.000 1.156 252 T CB -0.727 68.198 68.868 0.094 0.000 0.863 252 T HN 0.273 nan 8.240 nan 0.000 0.430 253 V N 1.966 122.002 119.914 0.204 0.000 2.270 253 V HA -0.197 3.922 4.120 -0.000 0.000 0.245 253 V C 2.807 179.122 176.094 0.368 0.000 1.043 253 V CA 2.172 64.646 62.300 0.290 0.000 1.014 253 V CB -1.762 30.177 31.823 0.194 0.000 0.645 253 V HN 0.583 nan 8.190 nan 0.000 0.447 254 T N 1.068 115.798 114.554 0.293 0.000 2.649 254 T HA -0.322 4.027 4.350 -0.000 0.000 0.268 254 T C 2.045 176.999 174.700 0.424 0.000 1.036 254 T CA 2.031 64.409 62.100 0.464 0.000 1.157 254 T CB -0.767 68.254 68.868 0.255 0.000 0.861 254 T HN 0.603 nan 8.240 nan 0.000 0.445 255 A N 1.831 124.799 122.820 0.247 0.000 1.841 255 A HA -0.031 4.288 4.320 -0.000 0.000 0.216 255 A C 2.452 180.112 177.584 0.127 0.000 1.199 255 A CA 1.702 53.832 52.037 0.154 0.000 0.621 255 A CB -1.099 17.981 19.000 0.134 0.000 0.835 255 A HN 0.490 nan 8.150 nan 0.000 0.445 256 L N -0.328 120.986 121.223 0.151 0.000 1.990 256 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 256 L C 2.722 179.698 176.870 0.178 0.000 1.072 256 L CA 1.797 56.647 54.840 0.016 0.000 0.755 256 L CB -1.047 40.926 42.059 -0.143 0.000 0.889 256 L HN 0.796 nan 8.230 nan 0.000 0.432 257 H N 0.384 119.695 119.070 0.401 0.000 2.561 257 H HA -0.068 4.487 4.556 -0.000 0.000 0.278 257 H C 1.912 177.374 175.328 0.225 0.000 1.014 257 H CA 0.872 57.205 56.048 0.475 0.000 1.211 257 H CB -0.032 29.920 29.762 0.316 0.000 1.365 257 H HN 0.346 nan 8.280 nan 0.000 0.594 258 R N 0.126 120.461 120.500 -0.275 0.000 2.237 258 R HA 0.025 4.364 4.340 -0.000 0.000 0.195 258 R C 1.738 177.975 176.300 -0.105 0.000 0.956 258 R CA 1.145 57.061 56.100 -0.307 0.000 1.029 258 R CB 0.548 30.728 30.300 -0.199 0.000 0.972 258 R HN 0.564 nan 8.270 nan 0.000 0.493 259 T N -3.648 110.874 114.554 -0.053 0.000 3.176 259 T HA 0.159 4.509 4.350 -0.000 0.000 0.259 259 T C 0.594 175.202 174.700 -0.153 0.000 0.978 259 T CA -0.239 61.832 62.100 -0.049 0.000 1.050 259 T CB -0.045 68.821 68.868 -0.002 0.000 1.136 259 T HN -0.193 nan 8.240 nan 0.000 0.465 260 V N 5.029 124.767 119.914 -0.293 0.000 2.421 260 V HA 0.310 4.430 4.120 -0.000 0.000 0.271 260 V C -2.209 173.696 176.094 -0.316 0.000 1.031 260 V CA -1.603 60.283 62.300 -0.689 0.000 1.032 260 V CB 0.170 31.409 31.823 -0.974 0.000 1.009 260 V HN 0.334 nan 8.190 nan 0.000 0.477 261 P HA 0.012 nan 4.420 nan 0.000 0.270 261 P C 0.510 177.921 177.300 0.184 0.000 1.221 261 P CA 0.165 63.238 63.100 -0.045 0.000 0.788 261 P CB 0.593 32.233 31.700 -0.101 0.000 0.904 262 A N 1.151 124.067 122.820 0.159 0.000 2.251 262 A HA 0.234 4.554 4.320 -0.000 0.000 0.209 262 A C 1.742 179.389 177.584 0.104 0.000 1.187 262 A CA 1.102 53.231 52.037 0.153 0.000 0.823 262 A CB -1.111 17.896 19.000 0.011 0.000 0.846 262 A HN 0.511 nan 8.150 nan 0.000 0.486 263 A N -0.737 122.118 122.820 0.058 0.000 2.081 263 A HA 0.361 4.681 4.320 -0.000 0.000 0.214 263 A C 0.810 178.383 177.584 -0.019 0.000 1.158 263 A CA 0.282 52.314 52.037 -0.008 0.000 0.724 263 A CB -0.092 18.878 19.000 -0.050 0.000 0.826 263 A HN 0.220 nan 8.150 nan 0.000 0.463 264 V N 2.870 122.795 119.914 0.019 0.000 2.439 264 V HA 0.092 4.212 4.120 -0.000 0.000 0.271 264 V C -0.960 175.183 176.094 0.081 0.000 1.040 264 V CA -0.722 61.575 62.300 -0.005 0.000 1.002 264 V CB 1.227 32.984 31.823 -0.110 0.000 1.000 264 V HN 0.392 nan 8.190 nan 0.000 0.477 265 P HA 0.056 nan 4.420 nan 0.000 0.226 265 P C 0.565 177.907 177.300 0.069 0.000 1.153 265 P CA 0.861 63.991 63.100 0.050 0.000 0.777 265 P CB 0.610 32.310 31.700 0.002 0.000 0.794 266 G N -0.493 108.328 108.800 0.036 0.000 2.690 266 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 266 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 266 G C -1.646 173.214 174.900 -0.067 0.000 1.403 266 G CA -0.469 44.638 45.100 0.011 0.000 0.864 266 G HN 0.001 nan 8.290 nan 0.000 0.480 267 I N 0.874 121.385 120.570 -0.098 0.000 2.714 267 I HA 0.164 4.334 4.170 -0.000 0.000 0.274 267 I C -0.644 175.279 176.117 -0.324 0.000 1.261 267 I CA -0.483 60.645 61.300 -0.287 0.000 1.008 267 I CB 1.426 39.187 38.000 -0.399 0.000 1.289 267 I HN 0.373 nan 8.210 nan 0.000 0.529 268 C N 4.738 123.896 119.300 -0.237 0.000 2.289 268 C HA 0.387 4.847 4.460 -0.000 0.000 0.340 268 C C 0.532 175.459 174.990 -0.105 0.000 1.152 268 C CA -0.640 58.294 59.018 -0.140 0.000 1.650 268 C CB -1.694 25.960 27.740 -0.143 0.000 2.203 268 C HN 0.346 nan 8.230 nan 0.000 0.511 269 F N 3.244 123.266 119.950 0.119 0.000 2.545 269 F HA 0.349 4.876 4.527 -0.000 0.000 0.348 269 F C 0.765 176.786 175.800 0.369 0.000 1.163 269 F CA -0.477 57.651 58.000 0.213 0.000 1.331 269 F CB 0.261 39.410 39.000 0.250 0.000 1.138 269 F HN 0.484 nan 8.300 nan 0.000 0.602 270 L N -0.079 121.411 121.223 0.445 0.000 2.387 270 L HA 0.618 4.957 4.340 -0.000 0.000 0.266 270 L C 0.736 177.765 176.870 0.264 0.000 1.059 270 L CA -0.236 54.829 54.840 0.374 0.000 0.801 270 L CB 1.286 43.462 42.059 0.195 0.000 1.223 270 L HN 0.610 nan 8.230 nan 0.000 0.456 271 S N -0.774 114.894 115.700 -0.052 0.000 2.514 271 S HA 0.226 4.696 4.470 -0.000 0.000 0.223 271 S C 1.317 175.826 174.600 -0.152 0.000 1.046 271 S CA 0.187 58.182 58.200 -0.342 0.000 0.914 271 S CB -0.764 61.872 63.200 -0.939 0.000 0.807 271 S HN 1.473 nan 8.310 nan 0.000 0.497 272 G N 1.345 110.101 108.800 -0.074 0.000 2.046 272 G HA2 0.182 4.142 3.960 -0.000 0.000 0.245 272 G HA3 0.182 4.142 3.960 -0.000 0.000 0.245 272 G C 1.025 175.892 174.900 -0.056 0.000 0.738 272 G CA 0.290 45.364 45.100 -0.042 0.000 1.089 272 G HN 1.764 nan 8.290 nan 0.000 0.355 273 G N 0.495 109.252 108.800 -0.072 0.000 2.352 273 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.204 273 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.204 273 G C 0.610 175.465 174.900 -0.075 0.000 1.004 273 G CA 0.157 45.220 45.100 -0.062 0.000 0.648 273 G HN 0.822 nan 8.290 nan 0.000 0.491 274 M N 2.884 122.418 119.600 -0.110 0.000 2.228 274 M HA 0.410 4.889 4.480 -0.000 0.000 0.351 274 M C 1.321 177.551 176.300 -0.116 0.000 1.233 274 M CA 0.312 55.543 55.300 -0.116 0.000 1.129 274 M CB 1.040 33.546 32.600 -0.157 0.000 1.604 274 M HN 0.560 nan 8.290 nan 0.000 0.457 275 S N 1.807 117.457 115.700 -0.083 0.000 2.579 275 S HA 0.057 4.527 4.470 -0.000 0.000 0.275 275 S C 0.768 175.316 174.600 -0.086 0.000 1.345 275 S CA -0.528 57.632 58.200 -0.066 0.000 1.031 275 S CB 0.666 63.841 63.200 -0.043 0.000 0.892 275 S HN 0.775 nan 8.310 nan 0.000 0.529 276 E N 0.586 120.748 120.200 -0.064 0.000 2.187 276 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 276 E C 1.665 178.211 176.600 -0.091 0.000 1.004 276 E CA 1.678 58.039 56.400 -0.065 0.000 0.813 276 E CB -0.131 29.558 29.700 -0.019 0.000 0.736 276 E HN 0.828 nan 8.360 nan 0.000 0.468 277 E N 0.782 120.937 120.200 -0.075 0.000 2.112 277 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 277 E C 1.404 177.923 176.600 -0.135 0.000 0.979 277 E CA 1.032 57.375 56.400 -0.095 0.000 0.814 277 E CB 0.135 29.819 29.700 -0.028 0.000 0.762 277 E HN 0.173 nan 8.360 nan 0.000 0.460 278 D N 0.010 120.348 120.400 -0.104 0.000 2.149 278 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 278 D C 1.696 177.921 176.300 -0.126 0.000 0.972 278 D CA 1.265 55.205 54.000 -0.100 0.000 0.835 278 D CB -0.295 40.460 40.800 -0.076 0.000 0.966 278 D HN 0.283 nan 8.370 nan 0.000 0.476 279 A N 0.535 123.263 122.820 -0.153 0.000 2.019 279 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 279 A C 2.289 179.849 177.584 -0.039 0.000 1.164 279 A CA 1.677 53.618 52.037 -0.160 0.000 0.644 279 A CB -0.565 18.197 19.000 -0.396 0.000 0.805 279 A HN 0.193 nan 8.150 nan 0.000 0.449 280 T N 0.074 114.526 114.554 -0.170 0.000 2.894 280 T HA 0.068 4.418 4.350 -0.000 0.000 0.258 280 T C 1.825 176.320 174.700 -0.342 0.000 1.043 280 T CA 1.059 62.959 62.100 -0.334 0.000 1.141 280 T CB -0.297 68.160 68.868 -0.686 0.000 0.873 280 T HN 0.351 nan 8.240 nan 0.000 0.449 281 L N 1.288 122.340 121.223 -0.286 0.000 1.989 281 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 281 L C 2.489 179.300 176.870 -0.098 0.000 1.071 281 L CA 1.271 56.017 54.840 -0.158 0.000 0.749 281 L CB -0.764 41.241 42.059 -0.090 0.000 0.890 281 L HN 0.195 nan 8.230 nan 0.000 0.431 282 N N 0.081 118.722 118.700 -0.098 0.000 2.084 282 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 282 N C 1.630 177.067 175.510 -0.122 0.000 1.030 282 N CA 1.021 54.012 53.050 -0.099 0.000 0.849 282 N CB -0.484 37.939 38.487 -0.107 0.000 1.012 282 N HN 0.121 nan 8.380 nan 0.000 0.423 283 L N 1.189 122.358 121.223 -0.090 0.000 2.046 283 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 283 L C 1.749 178.598 176.870 -0.036 0.000 1.077 283 L CA 1.663 56.464 54.840 -0.065 0.000 0.747 283 L CB -1.322 40.770 42.059 0.056 0.000 0.896 283 L HN 0.154 nan 8.230 nan 0.000 0.432 284 N N -0.084 118.593 118.700 -0.040 0.000 2.013 284 N HA -0.214 4.526 4.740 -0.000 0.000 0.195 284 N C 1.898 177.410 175.510 0.002 0.000 1.051 284 N CA 2.241 55.293 53.050 0.002 0.000 0.851 284 N CB -0.498 37.998 38.487 0.016 0.000 1.044 284 N HN 0.469 nan 8.380 nan 0.000 0.422 285 A N 0.889 123.700 122.820 -0.015 0.000 1.881 285 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 285 A C 2.402 179.977 177.584 -0.015 0.000 1.215 285 A CA 2.064 54.094 52.037 -0.012 0.000 0.648 285 A CB -1.363 17.623 19.000 -0.022 0.000 0.832 285 A HN 0.505 nan 8.150 nan 0.000 0.455 286 I N -0.153 120.388 120.570 -0.049 0.000 2.236 286 I HA -0.314 3.856 4.170 -0.000 0.000 0.249 286 I C 1.960 178.094 176.117 0.028 0.000 1.102 286 I CA 1.515 62.789 61.300 -0.043 0.000 1.365 286 I CB -0.409 37.483 38.000 -0.180 0.000 1.051 286 I HN 0.380 nan 8.210 nan 0.000 0.420 287 N N 0.197 118.918 118.700 0.034 0.000 2.463 287 N HA 0.036 4.776 4.740 -0.000 0.000 0.181 287 N C 1.599 177.128 175.510 0.032 0.000 1.078 287 N CA 0.769 53.853 53.050 0.056 0.000 0.902 287 N CB 0.316 38.844 38.487 0.068 0.000 0.970 287 N HN 0.384 nan 8.380 nan 0.000 0.451 288 L N -0.323 120.913 121.223 0.021 0.000 2.590 288 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 288 L C 0.767 177.639 176.870 0.003 0.000 1.099 288 L CA -0.283 54.564 54.840 0.012 0.000 0.872 288 L CB 0.359 42.427 42.059 0.015 0.000 1.088 288 L HN 0.039 nan 8.230 nan 0.000 0.479 289 C N 3.446 122.749 119.300 0.005 0.000 2.596 289 C HA 0.076 4.536 4.460 -0.000 0.000 0.414 289 C C -1.049 173.928 174.990 -0.022 0.000 1.396 289 C CA -1.072 57.944 59.018 -0.002 0.000 1.698 289 C CB 0.056 27.802 27.740 0.010 0.000 2.572 289 C HN 0.163 nan 8.230 nan 0.000 0.604 290 P HA 0.158 nan 4.420 nan 0.000 0.228 290 P C -0.491 176.759 177.300 -0.082 0.000 1.748 290 P CA 0.342 63.414 63.100 -0.047 0.000 0.909 290 P CB -0.291 31.390 31.700 -0.032 0.000 1.882 291 L N 1.151 122.304 121.223 -0.117 0.000 2.309 291 L HA 0.608 4.948 4.340 -0.000 0.000 0.261 291 L C -2.348 174.389 176.870 -0.222 0.000 1.021 291 L CA -2.680 52.025 54.840 -0.225 0.000 0.823 291 L CB 1.743 43.600 42.059 -0.337 0.000 1.366 291 L HN -0.136 nan 8.230 nan 0.000 0.423 292 P HA 0.257 nan 4.420 nan 0.000 0.271 292 P C -1.102 176.004 177.300 -0.323 0.000 1.218 292 P CA -0.091 62.879 63.100 -0.217 0.000 0.780 292 P CB 0.449 32.075 31.700 -0.124 0.000 0.901 293 K N 2.319 122.439 120.400 -0.466 0.000 3.200 293 K HA 0.157 4.477 4.320 -0.000 0.000 0.179 293 K C -2.034 173.947 176.600 -1.032 0.000 1.153 293 K CA -0.848 54.907 56.287 -0.888 0.000 0.836 293 K CB 1.146 33.410 32.500 -0.393 0.000 1.051 293 K HN 0.341 nan 8.250 nan 0.000 0.594 294 P HA -0.149 nan 4.420 nan 0.000 0.240 294 P C -0.860 176.029 177.300 -0.685 0.000 1.186 294 P CA 0.681 63.311 63.100 -0.783 0.000 0.755 294 P CB -0.080 31.272 31.700 -0.580 0.000 0.870 295 W N -0.935 120.361 121.300 -0.006 0.000 3.129 295 W HA 0.379 5.038 4.660 -0.001 0.000 0.333 295 W C -0.342 176.179 176.519 0.004 0.000 1.141 295 W CA -1.369 55.966 57.345 -0.017 0.000 1.224 295 W CB 0.565 29.999 29.460 -0.043 0.000 1.393 295 W HN -0.392 nan 8.180 nan 0.000 0.499 296 K N 3.224 123.764 120.400 0.235 0.000 2.405 296 K HA 0.015 4.334 4.320 -0.000 0.000 0.273 296 K C -0.170 176.563 176.600 0.223 0.000 1.116 296 K CA 0.360 56.745 56.287 0.163 0.000 1.155 296 K CB 0.360 32.909 32.500 0.081 0.000 0.858 296 K HN 0.462 nan 8.250 nan 0.000 0.477 297 L N 2.890 124.269 121.223 0.260 0.000 2.315 297 L HA 0.096 4.436 4.340 -0.000 0.000 0.278 297 L C 1.012 178.061 176.870 0.299 0.000 1.088 297 L CA -0.121 54.935 54.840 0.361 0.000 0.899 297 L CB 0.903 43.236 42.059 0.458 0.000 1.277 297 L HN 0.546 nan 8.230 nan 0.000 0.431 298 S N 2.455 118.277 115.700 0.204 0.000 2.505 298 S HA 0.741 5.211 4.470 -0.000 0.000 0.273 298 S C -0.669 174.055 174.600 0.206 0.000 1.123 298 S CA -0.439 57.828 58.200 0.111 0.000 1.006 298 S CB 0.850 63.953 63.200 -0.162 0.000 1.243 298 S HN 0.315 nan 8.310 nan 0.000 0.498 299 F N -0.525 119.349 119.950 -0.127 0.000 2.591 299 F HA 0.757 5.284 4.527 -0.000 0.000 0.309 299 F C -0.448 175.166 175.800 -0.310 0.000 1.098 299 F CA -0.794 56.946 58.000 -0.435 0.000 0.937 299 F CB 1.639 39.900 39.000 -1.231 0.000 1.250 299 F HN 0.277 nan 8.300 nan 0.000 0.447 300 S N 2.868 118.573 115.700 0.008 0.000 2.112 300 S HA 0.444 4.914 4.470 -0.000 0.000 0.151 300 S C -1.336 173.541 174.600 0.462 0.000 1.723 300 S CA -0.298 57.983 58.200 0.136 0.000 1.263 300 S CB -0.375 62.899 63.200 0.123 0.000 1.194 300 S HN 0.656 nan 8.310 nan 0.000 0.419 301 Y N 0.305 120.796 120.300 0.318 0.000 2.403 301 Y HA 0.571 5.121 4.550 -0.000 0.000 0.323 301 Y C 1.431 177.450 175.900 0.197 0.000 1.226 301 Y CA -0.920 57.326 58.100 0.243 0.000 1.235 301 Y CB 1.700 40.301 38.460 0.236 0.000 1.248 301 Y HN 0.544 nan 8.280 nan 0.000 0.489 302 G N 1.078 110.059 108.800 0.302 0.000 2.485 302 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.192 302 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.192 302 G C 0.971 175.968 174.900 0.161 0.000 1.368 302 G CA -0.307 44.915 45.100 0.204 0.000 0.685 302 G HN 0.471 nan 8.290 nan 0.000 0.608 303 R N 1.727 122.281 120.500 0.090 0.000 2.105 303 R HA 0.118 4.458 4.340 -0.000 0.000 0.239 303 R C 2.485 178.813 176.300 0.046 0.000 1.135 303 R CA 1.554 57.684 56.100 0.051 0.000 0.967 303 R CB -1.033 29.266 30.300 -0.001 0.000 0.861 303 R HN 0.344 nan 8.270 nan 0.000 0.442 304 A N 0.060 122.887 122.820 0.012 0.000 2.209 304 A HA 0.058 4.378 4.320 -0.000 0.000 0.212 304 A C 1.742 179.393 177.584 0.112 0.000 1.158 304 A CA 0.896 52.928 52.037 -0.007 0.000 0.742 304 A CB -0.239 18.630 19.000 -0.219 0.000 0.790 304 A HN 0.264 nan 8.150 nan 0.000 0.472 305 L N -2.510 118.827 121.223 0.190 0.000 2.672 305 L HA 0.109 4.449 4.340 -0.000 0.000 0.236 305 L C 2.323 179.373 176.870 0.299 0.000 1.092 305 L CA 0.294 55.271 54.840 0.229 0.000 0.887 305 L CB 0.117 42.366 42.059 0.317 0.000 1.168 305 L HN 0.329 nan 8.230 nan 0.000 0.502 306 Q N -0.274 119.674 119.800 0.247 0.000 2.387 306 Q HA 0.157 4.497 4.340 -0.000 0.000 0.208 306 Q C 2.375 178.499 176.000 0.207 0.000 0.935 306 Q CA 0.736 56.707 55.803 0.279 0.000 0.891 306 Q CB 0.070 28.984 28.738 0.292 0.000 1.007 306 Q HN 0.369 nan 8.270 nan 0.000 0.548 307 A N 1.767 124.663 122.820 0.127 0.000 1.920 307 A HA -0.391 3.929 4.320 -0.000 0.000 0.229 307 A C 2.240 179.872 177.584 0.080 0.000 1.516 307 A CA 3.020 55.101 52.037 0.073 0.000 0.714 307 A CB -1.355 17.670 19.000 0.043 0.000 0.845 307 A HN 0.524 nan 8.150 nan 0.000 0.493 308 S N -0.561 115.200 115.700 0.102 0.000 2.357 308 S HA 0.203 4.672 4.470 -0.000 0.000 0.221 308 S C 2.196 176.883 174.600 0.145 0.000 1.031 308 S CA 1.504 59.765 58.200 0.102 0.000 0.982 308 S CB -0.937 62.319 63.200 0.092 0.000 0.853 308 S HN 1.292 nan 8.310 nan 0.000 0.458 309 A N 2.066 125.012 122.820 0.209 0.000 1.883 309 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 309 A C 2.279 180.060 177.584 0.328 0.000 1.186 309 A CA 1.730 53.932 52.037 0.275 0.000 0.624 309 A CB -1.063 18.135 19.000 0.331 0.000 0.822 309 A HN 0.508 nan 8.150 nan 0.000 0.444 310 L N -0.248 121.146 121.223 0.285 0.000 2.046 310 L HA -0.061 4.278 4.340 -0.000 0.000 0.208 310 L C 2.639 179.535 176.870 0.044 0.000 1.077 310 L CA 2.217 57.052 54.840 -0.008 0.000 0.747 310 L CB -0.787 41.103 42.059 -0.280 0.000 0.896 310 L HN 0.347 nan 8.230 nan 0.000 0.432 311 A N -1.017 121.834 122.820 0.052 0.000 2.067 311 A HA 0.060 4.379 4.320 -0.000 0.000 0.219 311 A C 2.298 179.917 177.584 0.059 0.000 1.158 311 A CA 1.314 53.368 52.037 0.027 0.000 0.661 311 A CB -0.819 18.195 19.000 0.023 0.000 0.801 311 A HN 0.525 nan 8.150 nan 0.000 0.452 312 A N -2.197 120.698 122.820 0.125 0.000 2.132 312 A HA 0.115 4.435 4.320 -0.000 0.000 0.213 312 A C 1.753 179.457 177.584 0.200 0.000 1.154 312 A CA 1.032 53.151 52.037 0.137 0.000 0.753 312 A CB -0.492 18.598 19.000 0.150 0.000 0.826 312 A HN 0.811 nan 8.150 nan 0.000 0.469 313 W N 0.260 121.578 121.300 0.030 0.000 2.539 313 W HA 0.251 4.911 4.660 -0.000 0.000 0.299 313 W C 1.551 178.065 176.519 -0.009 0.000 1.165 313 W CA 1.411 58.779 57.345 0.037 0.000 1.400 313 W CB -0.453 29.064 29.460 0.095 0.000 1.123 313 W HN 0.571 nan 8.180 nan 0.000 0.533 314 G N 0.410 109.067 108.800 -0.240 0.000 2.269 314 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.277 314 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.277 314 G C 1.321 175.722 174.900 -0.832 0.000 1.008 314 G CA 1.405 46.239 45.100 -0.443 0.000 0.774 314 G HN 1.586 nan 8.290 nan 0.000 0.511 315 G N -1.091 106.582 108.800 -1.879 0.000 2.299 315 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.237 315 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.237 315 G C 0.485 174.843 174.900 -0.903 0.000 1.027 315 G CA 0.799 44.862 45.100 -1.728 0.000 0.619 315 G HN 1.181 nan 8.290 nan 0.000 0.513 316 K N 1.504 121.544 120.400 -0.600 0.000 2.237 316 K HA 0.550 4.869 4.320 -0.000 0.000 0.283 316 K C 1.501 178.139 176.600 0.064 0.000 1.080 316 K CA 0.220 56.399 56.287 -0.180 0.000 0.965 316 K CB 1.001 33.436 32.500 -0.108 0.000 1.098 316 K HN 0.475 nan 8.250 nan 0.000 0.434 317 A N 2.860 125.808 122.820 0.213 0.000 2.285 317 A HA -0.180 4.140 4.320 -0.000 0.000 0.214 317 A C 1.970 179.681 177.584 0.212 0.000 1.188 317 A CA 1.734 53.976 52.037 0.343 0.000 0.707 317 A CB -0.361 18.795 19.000 0.260 0.000 0.771 317 A HN 0.777 nan 8.150 nan 0.000 0.488 318 A N -0.245 122.660 122.820 0.141 0.000 2.169 318 A HA 0.016 4.336 4.320 -0.000 0.000 0.212 318 A C 1.185 178.837 177.584 0.113 0.000 1.153 318 A CA 0.692 52.789 52.037 0.100 0.000 0.756 318 A CB -0.138 18.897 19.000 0.058 0.000 0.813 318 A HN 0.499 nan 8.150 nan 0.000 0.471 319 N N -0.128 118.669 118.700 0.162 0.000 2.380 319 N HA 0.047 4.787 4.740 -0.000 0.000 0.255 319 N C 0.971 176.613 175.510 0.220 0.000 1.158 319 N CA 0.021 53.172 53.050 0.169 0.000 0.878 319 N CB 0.524 39.104 38.487 0.156 0.000 1.138 319 N HN 0.592 nan 8.380 nan 0.000 0.509 320 K N 1.658 122.174 120.400 0.194 0.000 2.044 320 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 320 K C 1.600 178.258 176.600 0.096 0.000 1.049 320 K CA 1.382 57.752 56.287 0.137 0.000 0.927 320 K CB 0.191 32.749 32.500 0.097 0.000 0.713 320 K HN 0.197 nan 8.250 nan 0.000 0.443 321 E N -0.345 119.910 120.200 0.092 0.000 2.106 321 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 321 E C 1.790 178.445 176.600 0.090 0.000 0.984 321 E CA 0.889 57.336 56.400 0.078 0.000 0.806 321 E CB -0.097 29.643 29.700 0.067 0.000 0.750 321 E HN 0.444 nan 8.360 nan 0.000 0.458 322 A N 0.348 123.230 122.820 0.104 0.000 1.902 322 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 322 A C 2.364 180.028 177.584 0.134 0.000 1.181 322 A CA 2.016 54.118 52.037 0.108 0.000 0.623 322 A CB -0.936 18.129 19.000 0.108 0.000 0.818 322 A HN 0.328 nan 8.150 nan 0.000 0.443 323 T N 0.293 114.945 114.554 0.164 0.000 2.643 323 T HA -0.188 4.162 4.350 -0.000 0.000 0.264 323 T C 1.977 176.768 174.700 0.152 0.000 1.045 323 T CA 1.659 63.871 62.100 0.187 0.000 1.155 323 T CB -0.397 68.588 68.868 0.197 0.000 0.863 323 T HN 0.609 nan 8.240 nan 0.000 0.420 324 Q N 0.343 120.205 119.800 0.103 0.000 2.376 324 Q HA -0.134 4.206 4.340 -0.000 0.000 0.211 324 Q C 2.254 178.362 176.000 0.179 0.000 0.986 324 Q CA 0.837 56.718 55.803 0.131 0.000 0.886 324 Q CB -0.040 28.746 28.738 0.080 0.000 0.927 324 Q HN 0.456 nan 8.270 nan 0.000 0.457 325 E N 0.330 120.611 120.200 0.136 0.000 2.042 325 E HA -0.030 4.320 4.350 -0.000 0.000 0.189 325 E C 1.967 178.631 176.600 0.107 0.000 0.974 325 E CA 0.933 57.395 56.400 0.105 0.000 0.806 325 E CB -0.246 29.502 29.700 0.080 0.000 0.769 325 E HN 0.299 nan 8.360 nan 0.000 0.451 326 A N 0.615 123.514 122.820 0.131 0.000 2.024 326 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 326 A C 1.994 179.670 177.584 0.154 0.000 1.164 326 A CA 1.204 53.317 52.037 0.127 0.000 0.643 326 A CB -0.647 18.438 19.000 0.142 0.000 0.806 326 A HN 0.282 nan 8.150 nan 0.000 0.451 327 F N -0.667 119.307 119.950 0.041 0.000 2.270 327 F HA 0.031 4.558 4.527 -0.001 0.000 0.295 327 F C 2.067 177.880 175.800 0.022 0.000 1.087 327 F CA 1.197 59.211 58.000 0.023 0.000 1.365 327 F CB -0.118 38.870 39.000 -0.020 0.000 1.056 327 F HN 0.057 nan 8.300 nan 0.000 0.506 328 M N 0.561 120.113 119.600 -0.080 0.000 2.229 328 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 328 M C 2.205 178.413 176.300 -0.152 0.000 1.063 328 M CA 1.329 56.531 55.300 -0.164 0.000 1.114 328 M CB -1.036 31.563 32.600 -0.001 0.000 1.387 328 M HN 0.220 nan 8.290 nan 0.000 0.420 329 K N -0.115 120.239 120.400 -0.076 0.000 2.001 329 K HA -0.172 4.147 4.320 -0.000 0.000 0.208 329 K C 2.084 178.645 176.600 -0.066 0.000 1.048 329 K CA 1.317 57.580 56.287 -0.040 0.000 0.932 329 K CB 0.136 32.641 32.500 0.008 0.000 0.715 329 K HN -0.012 nan 8.250 nan 0.000 0.437 330 R N 0.459 120.900 120.500 -0.099 0.000 2.075 330 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 330 R C 2.106 178.267 176.300 -0.231 0.000 1.126 330 R CA 1.456 57.484 56.100 -0.120 0.000 0.963 330 R CB -0.918 29.342 30.300 -0.065 0.000 0.858 330 R HN 0.351 nan 8.270 nan 0.000 0.435 331 A N 0.306 122.904 122.820 -0.370 0.000 1.883 331 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 331 A C 2.191 179.659 177.584 -0.192 0.000 1.186 331 A CA 1.922 53.742 52.037 -0.362 0.000 0.624 331 A CB -0.476 18.170 19.000 -0.590 0.000 0.822 331 A HN 0.245 nan 8.150 nan 0.000 0.444 332 M N -0.881 118.633 119.600 -0.143 0.000 2.099 332 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 332 M C 2.606 178.892 176.300 -0.024 0.000 1.067 332 M CA 1.235 56.500 55.300 -0.059 0.000 1.124 332 M CB -0.479 32.097 32.600 -0.040 0.000 1.353 332 M HN 0.484 nan 8.290 nan 0.000 0.410 333 A N 1.140 123.959 122.820 -0.001 0.000 1.884 333 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 333 A C 1.746 179.344 177.584 0.024 0.000 1.197 333 A CA 2.571 54.700 52.037 0.153 0.000 0.637 333 A CB -1.151 17.965 19.000 0.194 0.000 0.827 333 A HN 0.553 nan 8.150 nan 0.000 0.450 334 N N -1.503 117.043 118.700 -0.258 0.000 2.457 334 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 334 N C 1.383 176.706 175.510 -0.313 0.000 1.050 334 N CA 0.926 53.657 53.050 -0.532 0.000 0.906 334 N CB -0.506 37.198 38.487 -1.306 0.000 0.968 334 N HN 0.608 nan 8.380 nan 0.000 0.445 335 C N 0.596 119.846 119.300 -0.083 0.000 2.448 335 C HA 0.042 4.502 4.460 -0.000 0.000 0.280 335 C C 2.142 177.192 174.990 0.101 0.000 1.398 335 C CA 0.583 59.678 59.018 0.128 0.000 1.774 335 C CB -0.766 27.034 27.740 0.101 0.000 1.888 335 C HN 0.441 nan 8.230 nan 0.000 0.519 336 Q N 0.495 120.342 119.800 0.078 0.000 2.163 336 Q HA 0.044 4.384 4.340 -0.000 0.000 0.198 336 Q C 2.556 178.625 176.000 0.114 0.000 0.954 336 Q CA 1.359 57.225 55.803 0.106 0.000 0.851 336 Q CB -0.390 28.433 28.738 0.142 0.000 0.928 336 Q HN 0.726 nan 8.270 nan 0.000 0.459 337 A N 1.635 124.505 122.820 0.082 0.000 1.972 337 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 337 A C 2.323 179.958 177.584 0.084 0.000 1.169 337 A CA 1.548 53.612 52.037 0.045 0.000 0.635 337 A CB -0.599 18.359 19.000 -0.069 0.000 0.810 337 A HN 0.368 nan 8.150 nan 0.000 0.446 338 A N -0.522 122.377 122.820 0.131 0.000 2.015 338 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 338 A C 2.020 179.676 177.584 0.121 0.000 1.163 338 A CA 1.614 53.758 52.037 0.178 0.000 0.646 338 A CB -0.232 18.921 19.000 0.255 0.000 0.806 338 A HN 0.529 nan 8.150 nan 0.000 0.448 339 K N -1.832 118.627 120.400 0.097 0.000 2.354 339 K HA 0.261 4.581 4.320 -0.000 0.000 0.194 339 K C 0.683 177.321 176.600 0.063 0.000 1.038 339 K CA 0.457 56.786 56.287 0.071 0.000 1.052 339 K CB 0.344 32.880 32.500 0.059 0.000 0.861 339 K HN 0.611 nan 8.250 nan 0.000 0.535 340 G N 2.836 111.680 108.800 0.073 0.000 2.326 340 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.286 340 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.286 340 G C 0.044 174.984 174.900 0.067 0.000 1.096 340 G CA 0.119 45.259 45.100 0.067 0.000 1.003 340 G HN 0.418 nan 8.290 nan 0.000 0.503 341 Q N -1.730 118.121 119.800 0.085 0.000 2.140 341 Q HA 0.222 4.561 4.340 -0.000 0.000 0.227 341 Q C 0.611 176.657 176.000 0.076 0.000 0.798 341 Q CA -0.562 55.278 55.803 0.063 0.000 0.987 341 Q CB 1.114 29.875 28.738 0.039 0.000 1.161 341 Q HN 0.661 nan 8.270 nan 0.000 0.480 342 Y N 1.413 121.708 120.300 -0.008 0.000 2.511 342 Y HA 0.161 4.711 4.550 -0.000 0.000 0.332 342 Y C -0.132 175.761 175.900 -0.012 0.000 1.177 342 Y CA 0.022 58.113 58.100 -0.015 0.000 1.422 342 Y CB 0.522 38.968 38.460 -0.022 0.000 1.271 342 Y HN -0.239 nan 8.280 nan 0.000 0.550 343 V N 0.000 119.769 119.914 -0.242 0.000 2.409 343 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 343 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 343 V CB 0.000 31.755 31.823 -0.113 0.000 1.184 343 V HN 0.000 nan 8.190 nan 0.000 0.556