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 3njy_1_B DATA FIRST_RESID 8 DATA SEQUENCE LNPSARIMTF YPTMEEFRNF SRYIAYIESQ GAHRAGLAKV VPPKEWKPRA DATA SEQUENCE SYDDIDDLVI PAPIQQLVTG QSGLFTQYNI QKKAMTVREF RKIANSDKYC DATA SEQUENCE TPRYSEFEEL ERKYWKNLTF NPPIYGADVN GTLYEKHVDE WNIGRLRTIL DATA SEQUENCE DLVEKESGIT IEGVNTPYLY FGMWKTSFAW HTEDMDLYSI NYLHFGEPKS DATA SEQUENCE WYSVPPEHGK RLERLAKGFF PGSAQSCEAF LRHKMTLISP LMLKKYGIPF DATA SEQUENCE DKVTQEAGEF MITFPYGYHA GFNHGFNCAE STNFATRRWI EYGKQAVLCS DATA SEQUENCE CRKDMVKISM DVFVRKFQPE RYKLWKAGKD NTVIDHTLPT PEAAEFL 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.846 176.870 -0.040 0.000 1.165 8 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 8 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 9 N N 1.053 119.715 118.700 -0.064 0.000 2.726 9 N HA 0.267 5.007 4.740 0.001 0.000 0.253 9 N C -1.832 173.645 175.510 -0.056 0.000 1.530 9 N CA -1.358 51.651 53.050 -0.068 0.000 0.772 9 N CB 1.279 39.703 38.487 -0.104 0.000 1.220 9 N HN -0.137 nan 8.380 nan 0.000 0.508 10 P HA -0.090 nan 4.420 nan 0.000 0.221 10 P C 0.694 177.989 177.300 -0.008 0.000 1.145 10 P CA 1.011 64.101 63.100 -0.017 0.000 0.795 10 P CB 0.265 31.960 31.700 -0.009 0.000 0.775 11 S N -0.788 114.902 115.700 -0.016 0.000 2.486 11 S HA 0.398 4.869 4.470 0.001 0.000 0.220 11 S C 1.391 175.986 174.600 -0.008 0.000 1.011 11 S CA 0.390 58.583 58.200 -0.011 0.000 0.921 11 S CB -0.686 62.503 63.200 -0.020 0.000 0.785 11 S HN 0.247 nan 8.310 nan 0.000 0.517 12 A N 0.952 123.754 122.820 -0.029 0.000 2.925 12 A HA -0.156 4.165 4.320 0.001 0.000 0.265 12 A C 0.343 177.910 177.584 -0.028 0.000 1.419 12 A CA 0.475 52.488 52.037 -0.041 0.000 0.807 12 A CB -1.879 17.122 19.000 0.002 0.000 1.043 12 A HN 0.400 nan 8.150 nan 0.000 0.600 13 R N -0.495 119.983 120.500 -0.035 0.000 2.459 13 R HA 0.540 4.881 4.340 0.001 0.000 0.281 13 R C 0.483 176.764 176.300 -0.031 0.000 1.050 13 R CA -0.690 55.394 56.100 -0.027 0.000 1.055 13 R CB 0.440 30.718 30.300 -0.036 0.000 1.045 13 R HN 0.544 nan 8.270 nan 0.000 0.495 14 I N 3.985 124.549 120.570 -0.010 0.000 2.668 14 I HA -0.083 4.087 4.170 0.001 0.000 0.285 14 I C 0.852 176.939 176.117 -0.050 0.000 1.168 14 I CA 0.918 62.214 61.300 -0.007 0.000 1.424 14 I CB 0.270 38.275 38.000 0.008 0.000 1.377 14 I HN 0.261 nan 8.210 nan 0.000 0.560 15 M N 5.102 124.666 119.600 -0.060 0.000 2.654 15 M HA 0.494 4.975 4.480 0.001 0.000 0.310 15 M C -0.314 175.840 176.300 -0.242 0.000 1.211 15 M CA -0.477 54.701 55.300 -0.204 0.000 0.947 15 M CB 1.957 34.370 32.600 -0.312 0.000 1.647 15 M HN 0.434 nan 8.290 nan 0.000 0.481 16 T N 0.870 115.160 114.554 -0.441 0.000 2.893 16 T HA 0.748 5.098 4.350 0.001 0.000 0.293 16 T C -1.284 173.089 174.700 -0.546 0.000 1.027 16 T CA -0.528 61.384 62.100 -0.314 0.000 0.988 16 T CB 1.063 69.831 68.868 -0.166 0.000 1.043 16 T HN 0.341 nan 8.240 nan 0.000 0.461 17 F N 0.793 120.715 119.950 -0.047 0.000 2.588 17 F HA 0.543 5.070 4.527 0.001 0.000 0.314 17 F C -0.795 174.941 175.800 -0.107 0.000 1.069 17 F CA -1.121 56.954 58.000 0.124 0.000 0.931 17 F CB 1.794 40.960 39.000 0.277 0.000 1.260 17 F HN 0.545 nan 8.300 nan 0.000 0.465 18 Y N 2.118 122.578 120.300 0.266 0.000 2.748 18 Y HA 0.317 4.868 4.550 0.001 0.000 0.359 18 Y C -2.269 173.645 175.900 0.023 0.000 1.030 18 Y CA -2.249 55.895 58.100 0.075 0.000 1.169 18 Y CB 0.109 38.585 38.460 0.026 0.000 1.127 18 Y HN 0.238 nan 8.280 nan 0.000 0.644 19 P HA 0.020 nan 4.420 nan 0.000 0.269 19 P C 0.314 177.501 177.300 -0.189 0.000 1.209 19 P CA 0.026 63.002 63.100 -0.207 0.000 0.776 19 P CB 1.104 32.369 31.700 -0.726 0.000 0.876 20 T N -0.743 113.741 114.554 -0.116 0.000 2.813 20 T HA 0.112 4.462 4.350 0.001 0.000 0.297 20 T C 1.268 175.902 174.700 -0.109 0.000 1.036 20 T CA -0.548 61.498 62.100 -0.089 0.000 1.044 20 T CB 0.354 69.200 68.868 -0.036 0.000 0.993 20 T HN 0.260 nan 8.240 nan 0.000 0.535 21 M N 0.521 120.082 119.600 -0.066 0.000 2.159 21 M HA -0.039 4.442 4.480 0.001 0.000 0.263 21 M C 2.442 178.770 176.300 0.048 0.000 1.063 21 M CA 1.841 57.139 55.300 -0.003 0.000 1.110 21 M CB -1.125 31.492 32.600 0.029 0.000 1.374 21 M HN 0.806 nan 8.290 nan 0.000 0.411 22 E N 0.107 120.321 120.200 0.023 0.000 2.085 22 E HA -0.235 4.116 4.350 0.001 0.000 0.194 22 E C 1.866 178.483 176.600 0.028 0.000 0.994 22 E CA 1.966 58.385 56.400 0.032 0.000 0.801 22 E CB -0.428 29.285 29.700 0.022 0.000 0.743 22 E HN 0.798 nan 8.360 nan 0.000 0.453 23 E N -1.406 118.787 120.200 -0.011 0.000 2.204 23 E HA -0.076 4.275 4.350 0.001 0.000 0.194 23 E C 1.804 178.357 176.600 -0.078 0.000 0.989 23 E CA 0.923 57.294 56.400 -0.048 0.000 0.824 23 E CB -0.225 29.398 29.700 -0.129 0.000 0.756 23 E HN 0.407 nan 8.360 nan 0.000 0.477 24 F N 1.708 121.487 119.950 -0.284 0.000 2.325 24 F HA -0.016 4.512 4.527 0.001 0.000 0.299 24 F C 1.979 177.793 175.800 0.024 0.000 1.090 24 F CA 0.921 58.732 58.000 -0.316 0.000 1.392 24 F CB 0.119 38.818 39.000 -0.503 0.000 1.053 24 F HN -0.175 nan 8.300 nan 0.000 0.521 25 R N -0.280 120.265 120.500 0.075 0.000 2.073 25 R HA -0.156 4.184 4.340 0.001 0.000 0.234 25 R C 0.587 176.906 176.300 0.030 0.000 1.134 25 R CA 1.142 57.276 56.100 0.055 0.000 0.952 25 R CB -0.781 29.562 30.300 0.073 0.000 0.850 25 R HN 0.086 nan 8.270 nan 0.000 0.433 26 N N 0.942 119.665 118.700 0.039 0.000 2.415 26 N HA -0.051 4.689 4.740 0.001 0.000 0.246 26 N C 0.229 175.726 175.510 -0.022 0.000 1.078 26 N CA -0.030 53.027 53.050 0.013 0.000 0.942 26 N CB 0.474 38.977 38.487 0.027 0.000 1.140 26 N HN -0.013 nan 8.380 nan 0.000 0.501 27 F N 3.490 123.235 119.950 -0.341 0.000 2.113 27 F HA -0.164 4.364 4.527 0.001 0.000 0.297 27 F C 2.368 177.861 175.800 -0.511 0.000 1.103 27 F CA 1.912 59.492 58.000 -0.701 0.000 1.248 27 F CB -0.358 37.980 39.000 -1.104 0.000 0.999 27 F HN 0.580 nan 8.300 nan 0.000 0.475 28 S N 0.401 115.874 115.700 -0.379 0.000 2.399 28 S HA -0.254 4.217 4.470 0.001 0.000 0.231 28 S C 2.264 176.707 174.600 -0.262 0.000 1.022 28 S CA 1.179 59.150 58.200 -0.383 0.000 0.983 28 S CB -0.846 62.259 63.200 -0.157 0.000 0.803 28 S HN 0.574 nan 8.310 nan 0.000 0.480 29 R N -0.826 119.607 120.500 -0.112 0.000 2.115 29 R HA -0.037 4.304 4.340 0.001 0.000 0.226 29 R C 2.128 178.488 176.300 0.099 0.000 1.100 29 R CA 1.056 57.190 56.100 0.058 0.000 0.980 29 R CB -0.354 30.020 30.300 0.124 0.000 0.875 29 R HN 0.545 nan 8.270 nan 0.000 0.445 30 Y N 0.625 120.831 120.300 -0.157 0.000 2.314 30 Y HA -0.045 4.505 4.550 0.001 0.000 0.294 30 Y C 1.928 177.687 175.900 -0.236 0.000 1.119 30 Y CA 0.806 58.833 58.100 -0.121 0.000 1.179 30 Y CB 0.093 38.558 38.460 0.008 0.000 1.025 30 Y HN -0.027 nan 8.280 nan 0.000 0.541 31 I N 0.150 120.470 120.570 -0.416 0.000 2.335 31 I HA -0.308 3.862 4.170 0.001 0.000 0.251 31 I C 2.466 178.404 176.117 -0.299 0.000 1.129 31 I CA 1.603 62.638 61.300 -0.442 0.000 1.402 31 I CB -1.859 35.772 38.000 -0.615 0.000 1.069 31 I HN 0.295 nan 8.210 nan 0.000 0.424 32 A N -0.241 122.443 122.820 -0.226 0.000 1.970 32 A HA -0.225 4.096 4.320 0.001 0.000 0.216 32 A C 2.313 179.768 177.584 -0.214 0.000 1.170 32 A CA 0.865 52.837 52.037 -0.109 0.000 0.645 32 A CB -0.834 18.198 19.000 0.053 0.000 0.816 32 A HN 0.449 nan 8.150 nan 0.000 0.447 33 Y N 1.757 121.699 120.300 -0.596 0.000 2.114 33 Y HA -0.206 4.344 4.550 0.001 0.000 0.284 33 Y C 2.037 177.435 175.900 -0.837 0.000 1.143 33 Y CA 1.840 59.255 58.100 -1.143 0.000 1.135 33 Y CB -0.442 37.203 38.460 -1.357 0.000 0.980 33 Y HN 0.396 nan 8.280 nan 0.000 0.499 34 I N -1.537 118.307 120.570 -1.210 0.000 2.493 34 I HA -0.167 4.004 4.170 0.001 0.000 0.254 34 I C 1.750 177.518 176.117 -0.581 0.000 1.160 34 I CA 1.828 62.358 61.300 -1.283 0.000 1.445 34 I CB -0.636 36.515 38.000 -1.416 0.000 1.086 34 I HN 0.251 nan 8.210 nan 0.000 0.433 35 E N 1.788 121.774 120.200 -0.356 0.000 2.204 35 E HA -0.152 4.199 4.350 0.001 0.000 0.194 35 E C 2.356 178.875 176.600 -0.135 0.000 0.989 35 E CA 1.512 57.824 56.400 -0.147 0.000 0.824 35 E CB -0.058 29.514 29.700 -0.213 0.000 0.756 35 E HN 0.753 nan 8.360 nan 0.000 0.477 36 S N 0.561 116.109 115.700 -0.254 0.000 2.515 36 S HA -0.068 4.403 4.470 0.001 0.000 0.231 36 S C 1.609 176.110 174.600 -0.164 0.000 0.987 36 S CA 0.472 58.584 58.200 -0.147 0.000 0.936 36 S CB 0.133 63.286 63.200 -0.079 0.000 0.766 36 S HN 0.115 nan 8.310 nan 0.000 0.528 37 Q N 0.596 120.228 119.800 -0.280 0.000 2.319 37 Q HA 0.287 4.627 4.340 0.001 0.000 0.202 37 Q C 1.291 177.267 176.000 -0.041 0.000 0.896 37 Q CA 0.573 56.282 55.803 -0.157 0.000 0.942 37 Q CB 0.168 28.801 28.738 -0.175 0.000 1.083 37 Q HN 0.774 nan 8.270 nan 0.000 0.510 38 G N 0.929 109.723 108.800 -0.010 0.000 2.137 38 G HA2 -0.340 3.621 3.960 0.001 0.000 0.237 38 G HA3 -0.340 3.621 3.960 0.001 0.000 0.237 38 G C 0.960 175.748 174.900 -0.186 0.000 1.002 38 G CA 0.512 45.563 45.100 -0.082 0.000 0.702 38 G HN 0.468 nan 8.290 nan 0.000 0.515 39 A N 0.555 123.350 122.820 -0.042 0.000 1.933 39 A HA -0.014 4.307 4.320 0.001 0.000 0.218 39 A C 2.020 179.295 177.584 -0.514 0.000 1.175 39 A CA 2.132 54.130 52.037 -0.065 0.000 0.628 39 A CB -0.659 18.444 19.000 0.171 0.000 0.814 39 A HN 1.247 nan 8.150 nan 0.000 0.444 40 H N -0.647 117.915 119.070 -0.845 0.000 2.546 40 H HA 0.068 4.624 4.556 0.001 0.000 0.277 40 H C 1.669 176.586 175.328 -0.686 0.000 1.004 40 H CA 1.011 56.162 56.048 -1.496 0.000 1.231 40 H CB -0.456 28.788 29.762 -0.863 0.000 1.382 40 H HN 0.525 nan 8.280 nan 0.000 0.580 41 R N 0.731 120.699 120.500 -0.887 0.000 2.152 41 R HA 0.053 4.394 4.340 0.001 0.000 0.232 41 R C 2.247 178.389 176.300 -0.262 0.000 1.117 41 R CA 1.060 56.847 56.100 -0.521 0.000 0.981 41 R CB -0.060 29.981 30.300 -0.432 0.000 0.870 41 R HN 0.384 nan 8.270 nan 0.000 0.451 42 A N 0.126 122.805 122.820 -0.235 0.000 2.208 42 A HA 0.200 4.521 4.320 0.001 0.000 0.209 42 A C 1.597 179.191 177.584 0.017 0.000 1.161 42 A CA 0.793 52.790 52.037 -0.067 0.000 0.782 42 A CB -0.092 18.888 19.000 -0.032 0.000 0.816 42 A HN 0.440 nan 8.150 nan 0.000 0.477 43 G N -2.232 106.542 108.800 -0.043 0.000 2.184 43 G HA2 -0.135 3.825 3.960 0.001 0.000 0.264 43 G HA3 -0.135 3.825 3.960 0.001 0.000 0.264 43 G C -0.071 175.059 174.900 0.383 0.000 0.975 43 G CA 0.723 45.913 45.100 0.150 0.000 0.642 43 G HN 1.434 nan 8.290 nan 0.000 0.536 44 L N -0.866 120.581 121.223 0.375 0.000 2.666 44 L HA 0.777 5.118 4.340 0.001 0.000 0.259 44 L C -0.675 176.378 176.870 0.305 0.000 0.919 44 L CA 0.194 55.229 54.840 0.325 0.000 0.927 44 L CB 1.416 43.569 42.059 0.157 0.000 1.423 44 L HN 1.377 nan 8.230 nan 0.000 0.426 45 A N 3.970 126.982 122.820 0.320 0.000 2.556 45 A HA 0.826 5.147 4.320 0.001 0.000 0.294 45 A C -1.619 176.026 177.584 0.102 0.000 1.091 45 A CA -0.707 51.488 52.037 0.264 0.000 0.704 45 A CB 1.944 21.252 19.000 0.514 0.000 1.300 45 A HN 0.664 nan 8.150 nan 0.000 0.406 46 K N 0.788 121.236 120.400 0.081 0.000 2.203 46 K HA 0.722 5.043 4.320 0.001 0.000 0.251 46 K C -1.798 174.875 176.600 0.122 0.000 0.944 46 K CA -0.439 55.855 56.287 0.011 0.000 0.829 46 K CB 1.816 34.250 32.500 -0.110 0.000 1.125 46 K HN 0.442 nan 8.250 nan 0.000 0.430 47 V N 4.187 124.174 119.914 0.121 0.000 2.447 47 V HA 0.203 4.324 4.120 0.001 0.000 0.292 47 V C -0.720 175.360 176.094 -0.023 0.000 1.021 47 V CA -0.972 61.394 62.300 0.110 0.000 0.850 47 V CB 1.679 33.632 31.823 0.217 0.000 1.005 47 V HN 0.554 nan 8.190 nan 0.000 0.426 48 V N 8.374 128.131 119.914 -0.263 0.000 2.432 48 V HA 0.327 4.448 4.120 0.001 0.000 0.271 48 V C -1.735 174.170 176.094 -0.314 0.000 1.046 48 V CA -1.381 60.755 62.300 -0.273 0.000 0.945 48 V CB 1.372 32.918 31.823 -0.461 0.000 0.992 48 V HN 0.671 nan 8.190 nan 0.000 0.471 49 P HA 0.322 nan 4.420 nan 0.000 0.276 49 P C -2.738 174.267 177.300 -0.491 0.000 1.252 49 P CA -1.979 60.658 63.100 -0.772 0.000 0.802 49 P CB -0.091 31.227 31.700 -0.637 0.000 1.035 50 P HA -0.025 nan 4.420 nan 0.000 0.266 50 P C 1.062 178.325 177.300 -0.062 0.000 1.193 50 P CA 0.172 63.114 63.100 -0.264 0.000 0.770 50 P CB 0.085 31.627 31.700 -0.264 0.000 0.836 51 K N 1.358 121.750 120.400 -0.013 0.000 2.218 51 K HA -0.163 4.158 4.320 0.001 0.000 0.205 51 K C 1.530 178.162 176.600 0.053 0.000 1.046 51 K CA 1.801 58.107 56.287 0.030 0.000 0.933 51 K CB -0.812 31.701 32.500 0.023 0.000 0.728 51 K HN 0.738 nan 8.250 nan 0.000 0.454 52 E N -1.457 118.776 120.200 0.055 0.000 2.479 52 E HA -0.041 4.310 4.350 0.001 0.000 0.193 52 E C 0.195 176.860 176.600 0.109 0.000 1.049 52 E CA -0.330 56.107 56.400 0.062 0.000 0.870 52 E CB -0.228 29.501 29.700 0.049 0.000 0.944 52 E HN 0.558 nan 8.360 nan 0.000 0.492 53 W N 2.256 123.520 121.300 -0.059 0.000 2.315 53 W HA 0.325 4.986 4.660 0.001 0.000 0.316 53 W C -0.637 175.889 176.519 0.011 0.000 1.211 53 W CA -0.105 57.224 57.345 -0.027 0.000 1.201 53 W CB 0.967 30.363 29.460 -0.107 0.000 1.184 53 W HN -0.401 nan 8.180 nan 0.000 0.544 54 K N 5.811 125.772 120.400 -0.732 0.000 2.525 54 K HA 0.316 4.636 4.320 0.001 0.000 0.254 54 K C -2.255 173.649 176.600 -1.160 0.000 0.934 54 K CA -1.108 54.742 56.287 -0.729 0.000 0.802 54 K CB 1.733 34.051 32.500 -0.303 0.000 1.295 54 K HN 0.507 nan 8.250 nan 0.000 0.433 55 P HA 0.167 nan 4.420 nan 0.000 0.261 55 P C -0.311 176.672 177.300 -0.528 0.000 1.268 55 P CA 0.189 62.706 63.100 -0.973 0.000 0.833 55 P CB 0.581 31.499 31.700 -1.304 0.000 1.231 56 R N -1.302 118.948 120.500 -0.418 0.000 2.664 56 R HA 0.520 4.860 4.340 0.001 0.000 0.260 56 R C 0.312 176.404 176.300 -0.347 0.000 1.062 56 R CA -0.172 55.699 56.100 -0.383 0.000 0.902 56 R CB 0.849 30.817 30.300 -0.554 0.000 1.258 56 R HN -0.212 nan 8.270 nan 0.000 0.465 57 A N 1.661 124.315 122.820 -0.276 0.000 1.841 57 A HA 0.025 4.346 4.320 0.001 0.000 0.214 57 A C 0.630 178.086 177.584 -0.214 0.000 1.195 57 A CA 1.806 53.725 52.037 -0.196 0.000 0.611 57 A CB -0.274 18.644 19.000 -0.137 0.000 0.835 57 A HN 0.754 nan 8.150 nan 0.000 0.443 58 S N -3.906 111.618 115.700 -0.293 0.000 2.638 58 S HA 0.612 5.082 4.470 0.001 0.000 0.274 58 S C -0.957 173.398 174.600 -0.408 0.000 1.157 58 S CA -0.541 57.507 58.200 -0.252 0.000 0.826 58 S CB 0.546 63.684 63.200 -0.103 0.000 1.139 58 S HN 0.276 nan 8.310 nan 0.000 0.474 59 Y N 0.593 120.844 120.300 -0.082 0.000 2.736 59 Y HA 0.394 4.944 4.550 0.001 0.000 0.293 59 Y C 0.429 176.248 175.900 -0.135 0.000 1.062 59 Y CA -0.587 57.441 58.100 -0.120 0.000 1.247 59 Y CB 0.491 38.794 38.460 -0.262 0.000 1.200 59 Y HN 0.625 nan 8.280 nan 0.000 0.552 60 D N -0.432 119.970 120.400 0.004 0.000 2.379 60 D HA -0.027 4.614 4.640 0.001 0.000 0.208 60 D C 0.318 176.622 176.300 0.007 0.000 1.065 60 D CA 0.547 54.547 54.000 0.000 0.000 0.848 60 D CB 0.315 41.109 40.800 -0.009 0.000 0.949 60 D HN 0.516 nan 8.370 nan 0.000 0.509 61 D N 0.706 121.108 120.400 0.003 0.000 2.615 61 D HA 0.060 4.701 4.640 0.001 0.000 0.236 61 D C 1.322 177.639 176.300 0.028 0.000 1.233 61 D CA -0.233 53.769 54.000 0.005 0.000 0.829 61 D CB -0.642 40.149 40.800 -0.016 0.000 1.024 61 D HN 0.348 nan 8.370 nan 0.000 0.490 62 I N -4.573 116.033 120.570 0.059 0.000 4.225 62 I HA 0.325 4.496 4.170 0.001 0.000 0.327 62 I C 0.080 176.241 176.117 0.074 0.000 1.422 62 I CA -0.341 61.013 61.300 0.090 0.000 1.150 62 I CB 0.613 38.723 38.000 0.183 0.000 1.192 62 I HN -0.362 nan 8.210 nan 0.000 0.440 63 D N 2.163 122.593 120.400 0.051 0.000 2.265 63 D HA -0.140 4.501 4.640 0.001 0.000 0.208 63 D C 1.033 177.338 176.300 0.008 0.000 0.977 63 D CA 1.230 55.250 54.000 0.033 0.000 0.871 63 D CB -0.028 40.785 40.800 0.021 0.000 0.925 63 D HN 0.459 nan 8.370 nan 0.000 0.485 64 D N -0.138 120.266 120.400 0.007 0.000 2.363 64 D HA 0.030 4.671 4.640 0.001 0.000 0.214 64 D C 0.391 176.684 176.300 -0.013 0.000 1.093 64 D CA -0.336 53.661 54.000 -0.005 0.000 0.837 64 D CB 0.242 41.042 40.800 -0.000 0.000 0.948 64 D HN 0.123 nan 8.370 nan 0.000 0.507 65 L N 1.683 122.897 121.223 -0.016 0.000 2.455 65 L HA 0.063 4.403 4.340 0.001 0.000 0.272 65 L C -0.319 176.501 176.870 -0.083 0.000 1.174 65 L CA -0.018 54.805 54.840 -0.029 0.000 0.869 65 L CB 0.973 43.032 42.059 0.001 0.000 1.130 65 L HN -0.285 nan 8.230 nan 0.000 0.474 66 V N 7.364 127.242 119.914 -0.061 0.000 2.461 66 V HA 0.252 4.373 4.120 0.001 0.000 0.275 66 V C 0.455 176.487 176.094 -0.105 0.000 1.047 66 V CA -0.298 61.957 62.300 -0.075 0.000 0.955 66 V CB 1.016 32.813 31.823 -0.043 0.000 0.988 66 V HN 0.563 nan 8.190 nan 0.000 0.471 67 I N 8.388 128.868 120.570 -0.151 0.000 2.287 67 I HA 0.234 4.405 4.170 0.001 0.000 0.290 67 I C -1.486 174.563 176.117 -0.112 0.000 1.069 67 I CA -1.608 59.592 61.300 -0.166 0.000 1.237 67 I CB 1.422 39.264 38.000 -0.264 0.000 1.418 67 I HN 0.481 nan 8.210 nan 0.000 0.481 68 P HA -0.096 nan 4.420 nan 0.000 0.216 68 P C 0.418 177.680 177.300 -0.063 0.000 1.153 68 P CA 0.848 63.908 63.100 -0.066 0.000 0.848 68 P CB 0.378 32.041 31.700 -0.061 0.000 0.787 69 A N -1.342 121.425 122.820 -0.088 0.000 3.248 69 A HA 0.480 4.800 4.320 0.001 0.000 0.315 69 A C -2.555 174.978 177.584 -0.085 0.000 0.974 69 A CA -1.442 50.551 52.037 -0.074 0.000 0.939 69 A CB -0.402 18.552 19.000 -0.077 0.000 1.061 69 A HN 0.024 nan 8.150 nan 0.000 0.481 70 P HA 0.193 nan 4.420 nan 0.000 0.270 70 P C -0.365 176.937 177.300 0.003 0.000 1.221 70 P CA 0.266 63.343 63.100 -0.040 0.000 0.788 70 P CB 0.648 32.357 31.700 0.015 0.000 0.904 71 I N 0.999 121.598 120.570 0.050 0.000 2.533 71 I HA 0.278 4.449 4.170 0.001 0.000 0.290 71 I C 0.013 176.200 176.117 0.117 0.000 1.056 71 I CA -0.578 60.767 61.300 0.073 0.000 1.057 71 I CB 1.630 39.673 38.000 0.071 0.000 1.240 71 I HN 0.375 nan 8.210 nan 0.000 0.423 72 Q N 5.173 125.029 119.800 0.094 0.000 2.274 72 Q HA 0.312 4.653 4.340 0.001 0.000 0.256 72 Q C -0.854 175.203 176.000 0.095 0.000 0.927 72 Q CA -0.456 55.402 55.803 0.091 0.000 0.939 72 Q CB 1.202 29.988 28.738 0.079 0.000 1.201 72 Q HN 0.490 nan 8.270 nan 0.000 0.426 73 Q N 4.278 124.128 119.800 0.083 0.000 2.390 73 Q HA 0.326 4.666 4.340 0.001 0.000 0.249 73 Q C -0.927 175.102 176.000 0.050 0.000 0.996 73 Q CA -0.219 55.625 55.803 0.068 0.000 0.899 73 Q CB 0.915 29.677 28.738 0.039 0.000 1.216 73 Q HN 0.545 nan 8.270 nan 0.000 0.465 74 L N 2.491 123.773 121.223 0.098 0.000 2.325 74 L HA 0.612 4.953 4.340 0.001 0.000 0.279 74 L C -0.372 176.585 176.870 0.144 0.000 1.054 74 L CA -0.940 53.963 54.840 0.106 0.000 0.804 74 L CB 1.398 43.535 42.059 0.129 0.000 1.200 74 L HN 0.246 nan 8.230 nan 0.000 0.436 75 V N 0.960 120.923 119.914 0.081 0.000 2.623 75 V HA 0.535 4.656 4.120 0.001 0.000 0.304 75 V C -0.207 175.959 176.094 0.120 0.000 1.054 75 V CA -0.557 61.789 62.300 0.077 0.000 0.882 75 V CB 2.198 33.939 31.823 -0.136 0.000 1.002 75 V HN 0.893 nan 8.190 nan 0.000 0.424 76 T N 0.662 115.368 114.554 0.254 0.000 2.887 76 T HA 0.991 5.342 4.350 0.001 0.000 0.288 76 T C -0.040 174.869 174.700 0.349 0.000 1.021 76 T CA -0.177 62.072 62.100 0.248 0.000 1.000 76 T CB 2.128 71.123 68.868 0.212 0.000 1.034 76 T HN 1.677 nan 8.240 nan 0.000 0.467 77 G N 1.061 110.038 108.800 0.294 0.000 2.359 77 G HA2 0.504 4.465 3.960 0.001 0.000 0.293 77 G HA3 0.504 4.465 3.960 0.001 0.000 0.293 77 G C -2.227 172.672 174.900 -0.001 0.000 1.300 77 G CA -0.519 44.647 45.100 0.109 0.000 0.888 77 G HN 1.156 nan 8.290 nan 0.000 0.541 78 Q N -1.967 117.632 119.800 -0.335 0.000 2.578 78 Q HA 0.649 4.990 4.340 0.001 0.000 0.284 78 Q C -0.212 175.549 176.000 -0.399 0.000 0.960 78 Q CA -0.417 55.248 55.803 -0.230 0.000 0.809 78 Q CB 1.328 30.009 28.738 -0.095 0.000 1.462 78 Q HN 1.810 nan 8.270 nan 0.000 0.392 79 S N -0.220 115.333 115.700 -0.245 0.000 3.698 79 S HA -0.141 4.329 4.470 0.001 0.000 0.338 79 S C 0.941 175.317 174.600 -0.373 0.000 1.089 79 S CA 1.383 59.440 58.200 -0.239 0.000 0.991 79 S CB -1.909 61.158 63.200 -0.222 0.000 0.909 79 S HN 1.926 nan 8.310 nan 0.000 0.485 80 G N -0.691 107.854 108.800 -0.426 0.000 2.184 80 G HA2 -0.300 3.661 3.960 0.001 0.000 0.264 80 G HA3 -0.300 3.661 3.960 0.001 0.000 0.264 80 G C -0.108 174.366 174.900 -0.709 0.000 0.975 80 G CA 0.439 45.290 45.100 -0.415 0.000 0.642 80 G HN 0.795 nan 8.290 nan 0.000 0.536 81 L N -0.035 120.546 121.223 -1.071 0.000 2.325 81 L HA 0.804 5.144 4.340 0.001 0.000 0.281 81 L C -0.430 175.942 176.870 -0.830 0.000 1.004 81 L CA -0.990 53.409 54.840 -0.735 0.000 0.823 81 L CB 1.157 42.823 42.059 -0.654 0.000 1.236 81 L HN 0.023 nan 8.230 nan 0.000 0.415 82 F N 0.041 120.106 119.950 0.191 0.000 2.613 82 F HA 0.615 5.143 4.527 0.001 0.000 0.314 82 F C 0.115 176.013 175.800 0.163 0.000 1.075 82 F CA -0.735 57.363 58.000 0.163 0.000 0.945 82 F CB 2.449 41.511 39.000 0.104 0.000 1.310 82 F HN 0.158 nan 8.300 nan 0.000 0.467 83 T N 1.131 115.878 114.554 0.321 0.000 2.841 83 T HA 0.387 4.737 4.350 0.001 0.000 0.283 83 T C -1.232 173.487 174.700 0.032 0.000 1.000 83 T CA -0.754 61.401 62.100 0.092 0.000 0.977 83 T CB 1.739 70.643 68.868 0.061 0.000 0.979 83 T HN 0.591 nan 8.240 nan 0.000 0.446 84 Q N 2.487 122.214 119.800 -0.121 0.000 2.322 84 Q HA 0.447 4.787 4.340 0.001 0.000 0.265 84 Q C -1.692 174.176 176.000 -0.220 0.000 0.985 84 Q CA -0.708 55.056 55.803 -0.065 0.000 0.849 84 Q CB 0.868 29.593 28.738 -0.021 0.000 1.274 84 Q HN 0.681 nan 8.270 nan 0.000 0.449 85 Y N 2.682 123.010 120.300 0.047 0.000 2.331 85 Y HA 0.351 4.902 4.550 0.001 0.000 0.338 85 Y C -0.173 175.752 175.900 0.041 0.000 0.976 85 Y CA -0.978 57.148 58.100 0.044 0.000 1.137 85 Y CB 1.283 39.768 38.460 0.041 0.000 1.172 85 Y HN 0.615 nan 8.280 nan 0.000 0.478 86 N N 3.768 122.555 118.700 0.144 0.000 2.529 86 N HA 0.450 5.191 4.740 0.001 0.000 0.278 86 N C -0.956 174.618 175.510 0.108 0.000 1.146 86 N CA -0.162 52.953 53.050 0.109 0.000 0.980 86 N CB 1.019 39.549 38.487 0.072 0.000 1.124 86 N HN 0.547 nan 8.380 nan 0.000 0.458 87 I N 1.345 121.968 120.570 0.089 0.000 2.468 87 I HA 0.153 4.323 4.170 0.001 0.000 0.284 87 I C 0.117 176.267 176.117 0.055 0.000 1.038 87 I CA -0.638 60.704 61.300 0.071 0.000 1.083 87 I CB 1.843 39.884 38.000 0.069 0.000 1.223 87 I HN 0.323 nan 8.210 nan 0.000 0.443 88 Q N 5.691 125.515 119.800 0.041 0.000 2.421 88 Q HA 0.222 4.562 4.340 0.001 0.000 0.255 88 Q C -0.868 175.150 176.000 0.031 0.000 1.013 88 Q CA 0.162 55.981 55.803 0.028 0.000 0.895 88 Q CB 0.915 29.662 28.738 0.016 0.000 1.271 88 Q HN 0.374 nan 8.270 nan 0.000 0.460 89 K N 1.214 121.630 120.400 0.027 0.000 2.400 89 K HA 0.417 4.738 4.320 0.001 0.000 0.246 89 K C -0.813 175.798 176.600 0.018 0.000 0.995 89 K CA -0.670 55.635 56.287 0.030 0.000 0.840 89 K CB 1.061 33.588 32.500 0.045 0.000 1.293 89 K HN 0.620 nan 8.250 nan 0.000 0.445 90 K N 0.716 121.128 120.400 0.020 0.000 2.485 90 K HA 0.348 4.669 4.320 0.001 0.000 0.277 90 K C 0.492 177.096 176.600 0.007 0.000 0.990 90 K CA 0.733 57.028 56.287 0.013 0.000 0.994 90 K CB -0.521 31.988 32.500 0.016 0.000 0.906 90 K HN 0.717 nan 8.250 nan 0.000 0.488 91 A N 1.885 124.701 122.820 -0.006 0.000 2.577 91 A HA 0.488 4.809 4.320 0.001 0.000 0.233 91 A C 0.604 178.183 177.584 -0.009 0.000 1.076 91 A CA 1.094 53.120 52.037 -0.018 0.000 0.767 91 A CB -0.459 18.527 19.000 -0.024 0.000 1.017 91 A HN 1.709 nan 8.150 nan 0.000 0.511 92 M N -0.309 119.277 119.600 -0.023 0.000 2.643 92 M HA 0.569 5.050 4.480 0.001 0.000 0.276 92 M C -0.408 175.868 176.300 -0.039 0.000 1.200 92 M CA -0.357 54.938 55.300 -0.008 0.000 0.863 92 M CB 1.564 34.185 32.600 0.036 0.000 1.711 92 M HN 0.767 nan 8.290 nan 0.000 0.492 93 T N -0.724 113.814 114.554 -0.026 0.000 2.874 93 T HA 0.448 4.798 4.350 0.001 0.000 0.281 93 T C 1.084 175.752 174.700 -0.053 0.000 0.994 93 T CA -0.754 61.316 62.100 -0.051 0.000 1.015 93 T CB 1.502 70.353 68.868 -0.027 0.000 1.028 93 T HN 0.526 nan 8.240 nan 0.000 0.523 94 V N 1.348 121.193 119.914 -0.115 0.000 2.324 94 V HA -0.205 3.916 4.120 0.001 0.000 0.250 94 V C 2.986 179.100 176.094 0.035 0.000 1.060 94 V CA 2.338 64.583 62.300 -0.092 0.000 1.042 94 V CB -1.073 30.682 31.823 -0.113 0.000 0.650 94 V HN 0.967 nan 8.190 nan 0.000 0.450 95 R N 0.235 120.739 120.500 0.006 0.000 2.113 95 R HA -0.261 4.080 4.340 0.001 0.000 0.244 95 R C 2.271 178.563 176.300 -0.013 0.000 1.142 95 R CA 2.461 58.557 56.100 -0.007 0.000 0.953 95 R CB -0.288 30.007 30.300 -0.008 0.000 0.860 95 R HN 0.668 nan 8.270 nan 0.000 0.438 96 E N -0.751 119.457 120.200 0.014 0.000 2.152 96 E HA -0.186 4.165 4.350 0.001 0.000 0.192 96 E C 1.770 178.394 176.600 0.040 0.000 0.983 96 E CA 1.072 57.484 56.400 0.020 0.000 0.818 96 E CB -0.205 29.515 29.700 0.033 0.000 0.758 96 E HN 0.331 nan 8.360 nan 0.000 0.467 97 F N 2.106 122.018 119.950 -0.064 0.000 2.084 97 F HA -0.127 4.401 4.527 0.001 0.000 0.296 97 F C 2.502 178.258 175.800 -0.073 0.000 1.111 97 F CA 1.603 59.583 58.000 -0.035 0.000 1.224 97 F CB -0.091 38.907 39.000 -0.002 0.000 0.991 97 F HN -0.241 nan 8.300 nan 0.000 0.471 98 R N 0.536 120.936 120.500 -0.167 0.000 2.103 98 R HA -0.196 4.145 4.340 0.001 0.000 0.242 98 R C 2.422 178.467 176.300 -0.424 0.000 1.142 98 R CA 2.174 57.896 56.100 -0.630 0.000 0.960 98 R CB -0.344 29.530 30.300 -0.710 0.000 0.858 98 R HN 0.116 nan 8.270 nan 0.000 0.439 99 K N 0.334 120.595 120.400 -0.232 0.000 2.032 99 K HA -0.086 4.235 4.320 0.001 0.000 0.209 99 K C 2.071 178.605 176.600 -0.110 0.000 1.048 99 K CA 1.736 57.940 56.287 -0.138 0.000 0.927 99 K CB -0.543 31.913 32.500 -0.074 0.000 0.712 99 K HN 0.363 nan 8.250 nan 0.000 0.441 100 I N 0.307 120.797 120.570 -0.133 0.000 2.202 100 I HA -0.223 3.948 4.170 0.001 0.000 0.242 100 I C 2.699 178.774 176.117 -0.070 0.000 1.091 100 I CA 1.330 62.594 61.300 -0.060 0.000 1.368 100 I CB -0.640 37.278 38.000 -0.137 0.000 1.058 100 I HN 0.265 nan 8.210 nan 0.000 0.410 101 A N 1.229 123.851 122.820 -0.331 0.000 1.873 101 A HA -0.241 4.080 4.320 0.001 0.000 0.218 101 A C 2.015 179.604 177.584 0.009 0.000 1.193 101 A CA 2.181 54.086 52.037 -0.220 0.000 0.629 101 A CB -0.689 18.141 19.000 -0.282 0.000 0.826 101 A HN 0.430 nan 8.150 nan 0.000 0.447 102 N N 0.261 118.925 118.700 -0.060 0.000 2.446 102 N HA -0.019 4.721 4.740 0.001 0.000 0.179 102 N C 1.017 176.543 175.510 0.026 0.000 1.054 102 N CA 0.809 53.860 53.050 0.002 0.000 0.905 102 N CB -0.396 38.058 38.487 -0.056 0.000 0.973 102 N HN 0.607 nan 8.380 nan 0.000 0.448 103 S N 0.629 116.349 115.700 0.034 0.000 2.563 103 S HA -0.034 4.437 4.470 0.001 0.000 0.269 103 S C 0.817 175.437 174.600 0.034 0.000 1.364 103 S CA -0.059 58.163 58.200 0.037 0.000 1.010 103 S CB 0.821 64.059 63.200 0.064 0.000 0.877 103 S HN 0.011 nan 8.310 nan 0.000 0.549 104 D N 0.859 121.254 120.400 -0.008 0.000 2.312 104 D HA -0.029 4.611 4.640 0.001 0.000 0.211 104 D C 1.798 178.063 176.300 -0.058 0.000 0.964 104 D CA 1.262 55.248 54.000 -0.023 0.000 0.877 104 D CB -0.119 40.662 40.800 -0.032 0.000 0.924 104 D HN 0.870 nan 8.370 nan 0.000 0.515 105 K N -1.065 119.251 120.400 -0.139 0.000 2.400 105 K HA -0.031 4.289 4.320 0.001 0.000 0.194 105 K C 0.643 177.054 176.600 -0.314 0.000 1.033 105 K CA 0.737 56.851 56.287 -0.287 0.000 1.021 105 K CB 0.086 32.294 32.500 -0.487 0.000 0.808 105 K HN 0.072 nan 8.250 nan 0.000 0.505 106 Y N 1.155 121.495 120.300 0.067 0.000 2.527 106 Y HA 0.201 4.752 4.550 0.001 0.000 0.247 106 Y C 0.891 176.891 175.900 0.166 0.000 1.138 106 Y CA -1.718 56.452 58.100 0.117 0.000 1.228 106 Y CB -0.084 38.404 38.460 0.045 0.000 1.252 106 Y HN 0.255 nan 8.280 nan 0.000 0.531 107 C N 0.698 120.124 119.300 0.211 0.000 2.649 107 C HA 0.446 4.906 4.460 0.001 0.000 0.377 107 C C 1.033 176.052 174.990 0.048 0.000 1.321 107 C CA -0.606 58.500 59.018 0.145 0.000 2.368 107 C CB 0.070 27.849 27.740 0.065 0.000 2.597 107 C HN 0.389 nan 8.230 nan 0.000 0.678 108 T N 4.703 119.253 114.554 -0.005 0.000 2.902 108 T HA 0.307 4.657 4.350 0.001 0.000 0.301 108 T C -1.756 172.715 174.700 -0.382 0.000 1.012 108 T CA 0.079 61.971 62.100 -0.347 0.000 1.151 108 T CB -0.128 68.684 68.868 -0.093 0.000 0.946 108 T HN 0.793 nan 8.240 nan 0.000 0.542 109 P HA 0.193 nan 4.420 nan 0.000 0.272 109 P C -0.116 177.108 177.300 -0.126 0.000 1.240 109 P CA -0.654 62.245 63.100 -0.336 0.000 0.791 109 P CB 0.645 32.111 31.700 -0.390 0.000 0.978 110 R N 1.341 121.811 120.500 -0.050 0.000 2.438 110 R HA 0.328 4.669 4.340 0.001 0.000 0.287 110 R C 0.015 176.360 176.300 0.075 0.000 1.077 110 R CA 0.069 56.165 56.100 -0.006 0.000 1.034 110 R CB -0.305 29.970 30.300 -0.042 0.000 0.993 110 R HN 0.693 nan 8.270 nan 0.000 0.459 111 Y N -2.549 117.705 120.300 -0.078 0.000 2.705 111 Y HA 0.344 4.895 4.550 0.001 0.000 0.332 111 Y C 0.371 176.265 175.900 -0.010 0.000 1.221 111 Y CA -0.793 57.276 58.100 -0.053 0.000 1.059 111 Y CB 0.932 39.345 38.460 -0.078 0.000 1.298 111 Y HN 0.438 nan 8.280 nan 0.000 0.459 112 S N -0.989 114.720 115.700 0.015 0.000 2.599 112 S HA 0.297 4.768 4.470 0.001 0.000 0.236 112 S C -0.161 174.488 174.600 0.080 0.000 1.077 112 S CA 0.536 58.705 58.200 -0.052 0.000 0.906 112 S CB -0.037 63.172 63.200 0.014 0.000 0.804 112 S HN 0.933 nan 8.310 nan 0.000 0.497 113 E N 0.269 120.658 120.200 0.316 0.000 2.383 113 E HA 0.539 4.890 4.350 0.001 0.000 0.275 113 E C 0.084 176.956 176.600 0.452 0.000 0.918 113 E CA -0.758 55.862 56.400 0.366 0.000 0.764 113 E CB 0.195 30.035 29.700 0.234 0.000 1.252 113 E HN 0.162 nan 8.360 nan 0.000 0.449 114 F N 1.478 121.614 119.950 0.311 0.000 2.063 114 F HA -0.218 4.310 4.527 0.001 0.000 0.298 114 F C 1.803 177.693 175.800 0.149 0.000 1.105 114 F CA 2.799 60.916 58.000 0.196 0.000 1.215 114 F CB -0.343 38.784 39.000 0.211 0.000 0.972 114 F HN 0.685 nan 8.300 nan 0.000 0.483 115 E N 0.329 120.543 120.200 0.023 0.000 2.097 115 E HA -0.271 4.079 4.350 0.001 0.000 0.196 115 E C 2.223 178.761 176.600 -0.104 0.000 1.000 115 E CA 1.728 58.082 56.400 -0.077 0.000 0.804 115 E CB -0.483 29.294 29.700 0.129 0.000 0.740 115 E HN 0.726 nan 8.360 nan 0.000 0.454 116 E N -0.103 120.090 120.200 -0.011 0.000 2.047 116 E HA -0.194 4.157 4.350 0.001 0.000 0.191 116 E C 2.017 178.566 176.600 -0.086 0.000 0.987 116 E CA 0.796 57.204 56.400 0.013 0.000 0.799 116 E CB -0.100 29.661 29.700 0.101 0.000 0.752 116 E HN 0.190 nan 8.360 nan 0.000 0.449 117 L N 1.799 122.874 121.223 -0.248 0.000 2.046 117 L HA -0.190 4.150 4.340 0.001 0.000 0.208 117 L C 2.309 179.018 176.870 -0.269 0.000 1.077 117 L CA 2.125 56.705 54.840 -0.434 0.000 0.747 117 L CB -0.483 40.986 42.059 -0.984 0.000 0.896 117 L HN 0.225 nan 8.230 nan 0.000 0.432 118 E N -0.790 119.161 120.200 -0.415 0.000 2.118 118 E HA -0.281 4.070 4.350 0.001 0.000 0.195 118 E C 2.349 179.009 176.600 0.101 0.000 0.992 118 E CA 1.263 57.552 56.400 -0.186 0.000 0.804 118 E CB -0.046 29.447 29.700 -0.345 0.000 0.741 118 E HN 0.467 nan 8.360 nan 0.000 0.458 119 R N 0.065 120.602 120.500 0.063 0.000 2.073 119 R HA -0.054 4.286 4.340 0.001 0.000 0.229 119 R C 2.427 178.789 176.300 0.103 0.000 1.120 119 R CA 1.295 57.477 56.100 0.137 0.000 0.967 119 R CB 0.024 30.378 30.300 0.090 0.000 0.862 119 R HN 0.071 nan 8.270 nan 0.000 0.436 120 K N -0.432 120.001 120.400 0.055 0.000 2.057 120 K HA -0.214 4.107 4.320 0.001 0.000 0.207 120 K C 1.957 178.602 176.600 0.075 0.000 1.049 120 K CA 1.515 57.850 56.287 0.080 0.000 0.931 120 K CB -0.305 32.230 32.500 0.059 0.000 0.714 120 K HN 0.177 nan 8.250 nan 0.000 0.440 121 Y N 0.227 120.437 120.300 -0.150 0.000 2.097 121 Y HA -0.281 4.269 4.550 0.001 0.000 0.282 121 Y C 1.674 177.193 175.900 -0.634 0.000 1.152 121 Y CA 1.700 59.423 58.100 -0.629 0.000 1.136 121 Y CB -0.493 37.135 38.460 -1.388 0.000 0.975 121 Y HN 0.094 nan 8.280 nan 0.000 0.498 122 W N 0.019 121.133 121.300 -0.310 0.000 2.519 122 W HA -0.065 4.596 4.660 0.001 0.000 0.266 122 W C 2.722 179.057 176.519 -0.307 0.000 1.253 122 W CA 1.208 58.341 57.345 -0.354 0.000 1.274 122 W CB -0.242 29.188 29.460 -0.051 0.000 1.114 122 W HN -0.111 nan 8.180 nan 0.000 0.596 123 K N 0.368 120.749 120.400 -0.032 0.000 2.186 123 K HA 0.003 4.323 4.320 0.001 0.000 0.202 123 K C 1.013 177.531 176.600 -0.137 0.000 1.052 123 K CA 1.292 57.575 56.287 -0.006 0.000 0.965 123 K CB -0.520 32.021 32.500 0.069 0.000 0.746 123 K HN 0.138 nan 8.250 nan 0.000 0.457 124 N N 0.422 118.969 118.700 -0.255 0.000 2.200 124 N HA 0.112 4.852 4.740 0.001 0.000 0.224 124 N C 1.004 176.151 175.510 -0.605 0.000 1.179 124 N CA 0.036 52.919 53.050 -0.279 0.000 0.877 124 N CB 0.519 39.032 38.487 0.044 0.000 1.072 124 N HN 0.127 nan 8.380 nan 0.000 0.519 125 L N 1.706 122.426 121.223 -0.838 0.000 2.034 125 L HA -0.191 4.150 4.340 0.001 0.000 0.217 125 L C 2.086 178.494 176.870 -0.769 0.000 1.077 125 L CA 2.035 56.260 54.840 -1.025 0.000 0.769 125 L CB -1.188 40.097 42.059 -1.289 0.000 0.890 125 L HN 0.286 nan 8.230 nan 0.000 0.435 126 T N -3.802 110.255 114.554 -0.829 0.000 3.129 126 T HA 0.124 4.475 4.350 0.001 0.000 0.251 126 T C 0.251 174.736 174.700 -0.359 0.000 1.117 126 T CA -0.377 61.386 62.100 -0.563 0.000 1.034 126 T CB -0.555 68.060 68.868 -0.423 0.000 0.968 126 T HN -0.004 nan 8.240 nan 0.000 0.526 127 F N 1.375 121.259 119.950 -0.110 0.000 2.492 127 F HA 0.601 5.129 4.527 0.001 0.000 0.327 127 F C 0.737 176.512 175.800 -0.041 0.000 1.079 127 F CA -2.407 55.560 58.000 -0.055 0.000 0.967 127 F CB 0.437 39.413 39.000 -0.040 0.000 1.169 127 F HN -0.056 nan 8.300 nan 0.000 0.472 128 N N 1.219 120.039 118.700 0.201 0.000 2.648 128 N HA -0.143 4.598 4.740 0.001 0.000 0.265 128 N C -2.813 172.787 175.510 0.150 0.000 1.100 128 N CA -0.249 52.891 53.050 0.150 0.000 0.715 128 N CB -0.815 37.757 38.487 0.141 0.000 0.881 128 N HN 0.206 nan 8.380 nan 0.000 0.548 129 P HA 0.095 nan 4.420 nan 0.000 0.258 129 P C -2.144 175.233 177.300 0.127 0.000 1.187 129 P CA -0.349 62.802 63.100 0.085 0.000 0.767 129 P CB 0.329 32.079 31.700 0.085 0.000 0.770 130 P HA 0.305 nan 4.420 nan 0.000 0.279 130 P C -0.495 176.776 177.300 -0.048 0.000 1.276 130 P CA -0.227 62.847 63.100 -0.043 0.000 0.801 130 P CB 0.809 32.459 31.700 -0.083 0.000 1.127 131 I N -0.075 120.439 120.570 -0.094 0.000 2.493 131 I HA 0.324 4.495 4.170 0.001 0.000 0.298 131 I C -0.538 175.815 176.117 0.394 0.000 0.998 131 I CA -0.645 60.726 61.300 0.119 0.000 1.137 131 I CB 1.108 39.164 38.000 0.094 0.000 1.310 131 I HN 0.229 nan 8.210 nan 0.000 0.445 132 Y N 3.911 124.332 120.300 0.202 0.000 2.327 132 Y HA 0.574 5.125 4.550 0.001 0.000 0.325 132 Y C 0.377 176.270 175.900 -0.011 0.000 0.999 132 Y CA -2.085 56.116 58.100 0.169 0.000 1.195 132 Y CB 1.906 40.434 38.460 0.112 0.000 1.132 132 Y HN 0.618 nan 8.280 nan 0.000 0.455 133 G N 4.646 113.367 108.800 -0.130 0.000 2.852 133 G HA2 0.462 4.422 3.960 0.001 0.000 0.280 133 G HA3 0.462 4.422 3.960 0.001 0.000 0.280 133 G C -0.247 174.404 174.900 -0.416 0.000 0.731 133 G CA 0.219 45.092 45.100 -0.378 0.000 2.037 133 G HN 0.763 nan 8.290 nan 0.000 0.560 134 A N 2.369 124.865 122.820 -0.540 0.000 2.312 134 A HA 0.659 4.980 4.320 0.001 0.000 0.328 134 A C 0.480 177.637 177.584 -0.711 0.000 1.158 134 A CA -0.501 51.104 52.037 -0.720 0.000 0.821 134 A CB 0.697 19.306 19.000 -0.652 0.000 1.170 134 A HN 0.576 nan 8.150 nan 0.000 0.490 135 D N 0.030 119.723 120.400 -1.178 0.000 2.716 135 D HA -0.122 4.518 4.640 0.001 0.000 0.239 135 D C -0.512 175.096 176.300 -1.152 0.000 1.125 135 D CA 0.975 54.112 54.000 -1.438 0.000 0.681 135 D CB -1.646 38.635 40.800 -0.865 0.000 1.070 135 D HN 0.297 nan 8.370 nan 0.000 0.432 136 V N 1.600 121.003 119.914 -0.851 0.000 2.368 136 V HA 0.098 4.218 4.120 0.001 0.000 0.266 136 V C 0.976 176.945 176.094 -0.209 0.000 1.045 136 V CA -0.794 61.272 62.300 -0.390 0.000 0.899 136 V CB 1.206 32.941 31.823 -0.147 0.000 1.006 136 V HN 0.143 nan 8.190 nan 0.000 0.470 137 N N 4.290 122.956 118.700 -0.057 0.000 2.411 137 N HA 0.367 5.108 4.740 0.001 0.000 0.261 137 N C 0.400 175.958 175.510 0.080 0.000 1.248 137 N CA 0.943 54.071 53.050 0.130 0.000 0.885 137 N CB 1.304 39.863 38.487 0.119 0.000 1.062 137 N HN 0.992 nan 8.380 nan 0.000 0.471 138 G N -0.033 108.829 108.800 0.104 0.000 2.337 138 G HA2 0.258 4.219 3.960 0.001 0.000 0.298 138 G HA3 0.258 4.219 3.960 0.001 0.000 0.298 138 G C -1.552 173.412 174.900 0.106 0.000 1.335 138 G CA -0.633 44.520 45.100 0.088 0.000 0.875 138 G HN 0.494 nan 8.290 nan 0.000 0.579 139 T N -0.849 113.774 114.554 0.116 0.000 2.932 139 T HA 0.558 4.909 4.350 0.001 0.000 0.318 139 T C 0.110 174.915 174.700 0.176 0.000 1.265 139 T CA -0.548 61.656 62.100 0.174 0.000 1.036 139 T CB 1.365 70.314 68.868 0.134 0.000 1.209 139 T HN 0.693 nan 8.240 nan 0.000 0.484 140 L N 3.044 124.398 121.223 0.218 0.000 2.769 140 L HA 0.391 4.731 4.340 0.001 0.000 0.240 140 L C -0.148 176.782 176.870 0.101 0.000 1.163 140 L CA -0.470 54.403 54.840 0.054 0.000 0.962 140 L CB -0.069 41.840 42.059 -0.249 0.000 1.258 140 L HN 0.629 nan 8.230 nan 0.000 0.513 141 Y N 1.246 121.589 120.300 0.072 0.000 2.346 141 Y HA 0.069 4.619 4.550 0.001 0.000 0.330 141 Y C 0.946 176.829 175.900 -0.029 0.000 1.178 141 Y CA -0.307 57.822 58.100 0.049 0.000 1.331 141 Y CB 0.670 39.176 38.460 0.076 0.000 1.253 141 Y HN 0.088 nan 8.280 nan 0.000 0.529 142 E N 1.276 121.498 120.200 0.037 0.000 2.354 142 E HA 0.003 4.354 4.350 0.001 0.000 0.269 142 E C 0.849 177.434 176.600 -0.024 0.000 1.036 142 E CA -0.370 56.017 56.400 -0.022 0.000 0.876 142 E CB 1.110 30.774 29.700 -0.060 0.000 1.009 142 E HN 0.485 nan 8.360 nan 0.000 0.416 143 K N 1.118 121.423 120.400 -0.157 0.000 2.189 143 K HA -0.217 4.104 4.320 0.001 0.000 0.207 143 K C 1.275 177.703 176.600 -0.287 0.000 1.046 143 K CA 1.855 57.966 56.287 -0.293 0.000 0.928 143 K CB -0.578 31.608 32.500 -0.523 0.000 0.720 143 K HN 0.546 nan 8.250 nan 0.000 0.458 144 H N -1.310 117.781 119.070 0.035 0.000 2.575 144 H HA 0.245 4.802 4.556 0.001 0.000 0.267 144 H C 0.211 175.574 175.328 0.058 0.000 0.966 144 H CA -0.284 55.784 56.048 0.033 0.000 1.165 144 H CB 0.394 30.165 29.762 0.015 0.000 1.433 144 H HN -0.036 nan 8.280 nan 0.000 0.544 145 V N 2.881 122.891 119.914 0.159 0.000 2.420 145 V HA -0.108 4.013 4.120 0.001 0.000 0.274 145 V C 0.462 176.688 176.094 0.221 0.000 1.003 145 V CA 0.638 63.056 62.300 0.196 0.000 1.092 145 V CB 0.282 32.254 31.823 0.249 0.000 1.002 145 V HN 0.472 nan 8.190 nan 0.000 0.473 146 D N 3.126 123.651 120.400 0.209 0.000 2.339 146 D HA 0.078 4.719 4.640 0.001 0.000 0.217 146 D C 0.414 176.806 176.300 0.153 0.000 1.050 146 D CA 0.299 54.386 54.000 0.145 0.000 0.856 146 D CB 0.611 41.480 40.800 0.115 0.000 0.922 146 D HN 0.663 nan 8.370 nan 0.000 0.518 147 E N -0.337 120.043 120.200 0.300 0.000 2.145 147 E HA 0.245 4.595 4.350 0.001 0.000 0.270 147 E C -0.639 176.133 176.600 0.286 0.000 0.906 147 E CA -0.718 55.826 56.400 0.239 0.000 0.761 147 E CB 0.671 30.544 29.700 0.288 0.000 1.116 147 E HN -0.063 nan 8.360 nan 0.000 0.408 148 W N 1.302 122.344 121.300 -0.429 0.000 5.121 148 W HA -0.249 4.412 4.660 0.001 0.000 0.372 148 W C 0.004 176.371 176.519 -0.253 0.000 1.394 148 W CA 0.164 57.166 57.345 -0.571 0.000 0.885 148 W CB -1.622 27.291 29.460 -0.913 0.000 2.520 148 W HN 0.458 nan 8.180 nan 0.000 1.455 149 N N 1.693 120.304 118.700 -0.149 0.000 2.405 149 N HA 0.147 4.887 4.740 0.001 0.000 0.260 149 N C 1.168 176.321 175.510 -0.596 0.000 1.152 149 N CA 0.216 53.035 53.050 -0.385 0.000 0.948 149 N CB 0.305 38.678 38.487 -0.191 0.000 1.111 149 N HN 0.262 nan 8.380 nan 0.000 0.485 150 I N 2.082 122.172 120.570 -0.799 0.000 2.567 150 I HA -0.160 4.011 4.170 0.001 0.000 0.257 150 I C 1.962 177.856 176.117 -0.371 0.000 1.184 150 I CA 0.857 61.862 61.300 -0.492 0.000 1.451 150 I CB -0.036 37.794 38.000 -0.284 0.000 1.089 150 I HN 0.588 nan 8.210 nan 0.000 0.441 151 G N 1.346 109.920 108.800 -0.377 0.000 2.511 151 G HA2 -0.105 3.856 3.960 0.001 0.000 0.217 151 G HA3 -0.105 3.856 3.960 0.001 0.000 0.217 151 G C 0.889 175.667 174.900 -0.203 0.000 1.133 151 G CA -0.095 44.870 45.100 -0.224 0.000 0.792 151 G HN 0.493 nan 8.290 nan 0.000 0.539 152 R N -0.299 120.051 120.500 -0.251 0.000 2.818 152 R HA 0.418 4.759 4.340 0.001 0.000 0.258 152 R C -0.112 176.013 176.300 -0.291 0.000 1.797 152 R CA -0.448 55.523 56.100 -0.214 0.000 1.532 152 R CB -0.294 29.918 30.300 -0.146 0.000 1.413 152 R HN 0.074 nan 8.270 nan 0.000 0.622 153 L N 1.034 122.028 121.223 -0.381 0.000 2.509 153 L HA 0.215 4.556 4.340 0.001 0.000 0.222 153 L C 0.282 176.952 176.870 -0.334 0.000 1.123 153 L CA -0.170 54.329 54.840 -0.567 0.000 0.856 153 L CB -0.189 41.320 42.059 -0.917 0.000 0.985 153 L HN 0.585 nan 8.230 nan 0.000 0.456 154 R N 0.687 121.066 120.500 -0.202 0.000 3.209 154 R HA -0.146 4.195 4.340 0.001 0.000 0.252 154 R C 0.230 176.487 176.300 -0.071 0.000 0.958 154 R CA 0.684 56.718 56.100 -0.110 0.000 0.651 154 R CB -2.381 27.862 30.300 -0.095 0.000 1.142 154 R HN 0.480 nan 8.270 nan 0.000 0.441 155 T N -2.718 111.802 114.554 -0.056 0.000 2.937 155 T HA 0.602 4.953 4.350 0.001 0.000 0.283 155 T C 1.594 176.317 174.700 0.038 0.000 1.012 155 T CA -0.580 61.520 62.100 -0.001 0.000 0.997 155 T CB 1.309 70.204 68.868 0.046 0.000 1.136 155 T HN 0.352 nan 8.240 nan 0.000 0.551 156 I N -0.649 119.965 120.570 0.073 0.000 3.083 156 I HA 0.104 4.274 4.170 0.001 0.000 0.273 156 I C 1.825 178.098 176.117 0.261 0.000 1.297 156 I CA 0.735 62.142 61.300 0.178 0.000 1.452 156 I CB -0.540 37.571 38.000 0.185 0.000 1.078 156 I HN 0.442 nan 8.210 nan 0.000 0.484 157 L N 1.826 123.122 121.223 0.123 0.000 2.275 157 L HA -0.114 4.227 4.340 0.001 0.000 0.215 157 L C 1.750 178.698 176.870 0.130 0.000 1.119 157 L CA 1.722 56.622 54.840 0.100 0.000 0.790 157 L CB -0.911 41.083 42.059 -0.108 0.000 0.919 157 L HN 0.183 nan 8.230 nan 0.000 0.443 158 D N -0.537 119.907 120.400 0.073 0.000 2.263 158 D HA -0.151 4.489 4.640 0.001 0.000 0.208 158 D C 2.105 178.426 176.300 0.036 0.000 0.971 158 D CA 0.839 54.859 54.000 0.033 0.000 0.867 158 D CB -0.031 40.770 40.800 0.001 0.000 0.929 158 D HN 0.269 nan 8.370 nan 0.000 0.492 159 L N 0.330 121.580 121.223 0.045 0.000 2.263 159 L HA -0.161 4.180 4.340 0.001 0.000 0.216 159 L C 2.372 179.211 176.870 -0.052 0.000 1.111 159 L CA 0.800 55.604 54.840 -0.060 0.000 0.773 159 L CB -0.784 41.132 42.059 -0.240 0.000 0.906 159 L HN -0.032 nan 8.230 nan 0.000 0.439 160 V N -0.995 118.960 119.914 0.068 0.000 2.270 160 V HA -0.265 3.855 4.120 0.001 0.000 0.245 160 V C 2.649 178.769 176.094 0.042 0.000 1.043 160 V CA 1.777 64.135 62.300 0.097 0.000 1.014 160 V CB -0.380 31.542 31.823 0.164 0.000 0.645 160 V HN 0.544 nan 8.190 nan 0.000 0.447 161 E N 0.294 120.510 120.200 0.028 0.000 2.072 161 E HA -0.199 4.152 4.350 0.001 0.000 0.190 161 E C 2.392 178.990 176.600 -0.003 0.000 0.982 161 E CA 1.746 58.151 56.400 0.008 0.000 0.803 161 E CB -0.305 29.393 29.700 -0.003 0.000 0.755 161 E HN 0.780 nan 8.360 nan 0.000 0.453 162 K N 0.564 120.958 120.400 -0.011 0.000 2.296 162 K HA 0.101 4.421 4.320 0.001 0.000 0.200 162 K C 1.953 178.535 176.600 -0.030 0.000 1.048 162 K CA 1.394 57.668 56.287 -0.021 0.000 0.966 162 K CB -0.362 32.123 32.500 -0.025 0.000 0.754 162 K HN 0.390 nan 8.250 nan 0.000 0.466 163 E N 0.103 120.281 120.200 -0.036 0.000 2.290 163 E HA -0.028 4.323 4.350 0.001 0.000 0.197 163 E C 1.107 177.695 176.600 -0.021 0.000 0.948 163 E CA 1.473 57.847 56.400 -0.044 0.000 0.895 163 E CB 0.469 30.120 29.700 -0.081 0.000 0.865 163 E HN 0.519 nan 8.360 nan 0.000 0.486 164 S N -1.220 114.477 115.700 -0.005 0.000 2.819 164 S HA 0.334 4.805 4.470 0.001 0.000 0.249 164 S C 1.246 175.856 174.600 0.016 0.000 1.030 164 S CA 0.249 58.456 58.200 0.013 0.000 1.052 164 S CB 0.504 63.724 63.200 0.032 0.000 1.017 164 S HN 0.296 nan 8.310 nan 0.000 0.576 165 G N 2.078 110.883 108.800 0.008 0.000 2.337 165 G HA2 -0.275 3.686 3.960 0.001 0.000 0.290 165 G HA3 -0.275 3.686 3.960 0.001 0.000 0.290 165 G C -0.007 174.902 174.900 0.015 0.000 1.003 165 G CA 0.574 45.678 45.100 0.008 0.000 0.825 165 G HN 0.671 nan 8.290 nan 0.000 0.509 166 I N 0.608 121.192 120.570 0.024 0.000 2.371 166 I HA 0.288 4.459 4.170 0.001 0.000 0.290 166 I C 0.353 176.483 176.117 0.021 0.000 1.028 166 I CA 0.009 61.327 61.300 0.030 0.000 1.345 166 I CB 1.501 39.531 38.000 0.050 0.000 1.407 166 I HN -0.015 nan 8.210 nan 0.000 0.501 167 T N 7.659 122.221 114.554 0.013 0.000 2.809 167 T HA 0.528 4.878 4.350 0.001 0.000 0.296 167 T C -0.137 174.559 174.700 -0.007 0.000 1.015 167 T CA -0.341 61.758 62.100 -0.002 0.000 0.954 167 T CB 0.476 69.340 68.868 -0.006 0.000 0.950 167 T HN 0.262 nan 8.240 nan 0.000 0.450 168 I N 3.448 124.005 120.570 -0.023 0.000 2.328 168 I HA 0.295 4.465 4.170 0.001 0.000 0.287 168 I C 0.677 176.732 176.117 -0.104 0.000 1.012 168 I CA -0.828 60.449 61.300 -0.038 0.000 1.195 168 I CB 1.107 39.091 38.000 -0.026 0.000 1.350 168 I HN 0.487 nan 8.210 nan 0.000 0.464 169 E N 4.492 124.632 120.200 -0.101 0.000 2.502 169 E HA 0.057 4.408 4.350 0.001 0.000 0.261 169 E C 1.242 177.478 176.600 -0.607 0.000 0.974 169 E CA 0.903 57.176 56.400 -0.210 0.000 0.936 169 E CB 0.496 30.196 29.700 -0.000 0.000 0.926 169 E HN 0.968 nan 8.360 nan 0.000 0.459 170 G N 1.842 109.981 108.800 -1.102 0.000 2.302 170 G HA2 -0.354 3.607 3.960 0.001 0.000 0.263 170 G HA3 -0.354 3.607 3.960 0.001 0.000 0.263 170 G C 0.906 175.529 174.900 -0.462 0.000 0.995 170 G CA 0.576 44.871 45.100 -1.342 0.000 0.622 170 G HN 0.428 nan 8.290 nan 0.000 0.538 171 V N 1.172 120.905 119.914 -0.302 0.000 2.490 171 V HA 0.091 4.211 4.120 0.001 0.000 0.238 171 V C 1.971 177.987 176.094 -0.130 0.000 1.056 171 V CA 2.156 64.359 62.300 -0.161 0.000 1.075 171 V CB -0.043 31.716 31.823 -0.107 0.000 0.746 171 V HN 0.651 nan 8.190 nan 0.000 0.479 172 N N 0.527 119.157 118.700 -0.118 0.000 2.203 172 N HA 0.045 4.786 4.740 0.001 0.000 0.207 172 N C 0.301 175.749 175.510 -0.103 0.000 1.130 172 N CA 0.491 53.485 53.050 -0.093 0.000 0.861 172 N CB 0.048 38.500 38.487 -0.057 0.000 1.005 172 N HN 0.580 nan 8.380 nan 0.000 0.507 173 T N -3.496 110.976 114.554 -0.138 0.000 2.916 173 T HA 0.631 4.981 4.350 0.001 0.000 0.292 173 T C -3.254 171.363 174.700 -0.138 0.000 1.055 173 T CA -2.217 59.811 62.100 -0.120 0.000 1.009 173 T CB 2.496 71.308 68.868 -0.093 0.000 1.118 173 T HN -0.257 nan 8.240 nan 0.000 0.497 174 P HA 0.410 nan 4.420 nan 0.000 0.278 174 P C -1.374 176.012 177.300 0.144 0.000 1.238 174 P CA -0.398 62.715 63.100 0.021 0.000 0.794 174 P CB 0.212 31.935 31.700 0.038 0.000 0.955 175 Y N 1.185 121.486 120.300 0.002 0.000 2.536 175 Y HA 0.485 5.035 4.550 0.001 0.000 0.347 175 Y C -0.384 175.422 175.900 -0.157 0.000 1.000 175 Y CA -1.209 56.824 58.100 -0.111 0.000 1.051 175 Y CB 1.487 39.890 38.460 -0.095 0.000 1.259 175 Y HN 0.129 nan 8.280 nan 0.000 0.468 176 L N 3.108 124.148 121.223 -0.305 0.000 2.354 176 L HA 0.466 4.806 4.340 0.001 0.000 0.269 176 L C -1.513 174.877 176.870 -0.799 0.000 1.005 176 L CA -1.139 53.476 54.840 -0.375 0.000 0.819 176 L CB 1.708 43.614 42.059 -0.255 0.000 1.311 176 L HN 0.602 nan 8.230 nan 0.000 0.423 177 Y N 2.208 122.207 120.300 -0.502 0.000 2.322 177 Y HA 0.413 4.963 4.550 0.001 0.000 0.324 177 Y C -0.614 174.995 175.900 -0.484 0.000 1.027 177 Y CA -0.431 57.410 58.100 -0.431 0.000 1.179 177 Y CB 1.540 39.840 38.460 -0.267 0.000 1.136 177 Y HN 0.262 nan 8.280 nan 0.000 0.449 178 F N 2.260 122.174 119.950 -0.060 0.000 2.332 178 F HA 0.651 5.179 4.527 0.001 0.000 0.368 178 F C 0.845 176.836 175.800 0.319 0.000 1.110 178 F CA -0.780 57.214 58.000 -0.010 0.000 1.087 178 F CB 1.213 40.055 39.000 -0.262 0.000 1.235 178 F HN 0.543 nan 8.300 nan 0.000 0.470 179 G N 3.505 112.644 108.800 0.564 0.000 2.509 179 G HA2 0.780 4.741 3.960 0.001 0.000 0.328 179 G HA3 0.780 4.741 3.960 0.001 0.000 0.328 179 G C -0.819 174.406 174.900 0.541 0.000 1.194 179 G CA -0.946 44.457 45.100 0.505 0.000 0.967 179 G HN 0.594 nan 8.290 nan 0.000 0.488 180 M N -0.670 119.126 119.600 0.326 0.000 2.745 180 M HA 0.530 5.011 4.480 0.001 0.000 0.290 180 M C -0.354 176.071 176.300 0.207 0.000 1.262 180 M CA -1.183 54.277 55.300 0.267 0.000 0.795 180 M CB 2.146 34.806 32.600 0.101 0.000 1.758 180 M HN 0.630 nan 8.290 nan 0.000 0.461 181 W N 2.672 124.040 121.300 0.114 0.000 2.409 181 W HA 0.016 4.677 4.660 0.001 0.000 0.338 181 W C 0.137 176.686 176.519 0.051 0.000 1.273 181 W CA 0.953 58.355 57.345 0.096 0.000 1.299 181 W CB 0.452 29.971 29.460 0.098 0.000 1.192 181 W HN 0.995 nan 8.180 nan 0.000 0.565 182 K N 2.206 122.013 120.400 -0.989 0.000 3.512 182 K HA -0.209 4.112 4.320 0.001 0.000 0.309 182 K C 0.279 176.584 176.600 -0.491 0.000 1.350 182 K CA 1.285 56.881 56.287 -1.151 0.000 0.960 182 K CB -1.648 29.970 32.500 -1.470 0.000 1.290 182 K HN 0.710 nan 8.250 nan 0.000 0.454 183 T N -0.748 113.582 114.554 -0.373 0.000 2.907 183 T HA 0.527 4.878 4.350 0.001 0.000 0.298 183 T C 0.148 174.644 174.700 -0.341 0.000 1.017 183 T CA -0.408 61.443 62.100 -0.414 0.000 1.118 183 T CB 1.819 70.241 68.868 -0.743 0.000 0.948 183 T HN 0.138 nan 8.240 nan 0.000 0.531 184 S N 1.581 117.150 115.700 -0.219 0.000 2.542 184 S HA 0.712 5.183 4.470 0.001 0.000 0.293 184 S C -0.734 173.910 174.600 0.074 0.000 1.089 184 S CA -1.024 57.113 58.200 -0.105 0.000 0.961 184 S CB 0.886 64.024 63.200 -0.103 0.000 1.062 184 S HN 0.794 nan 8.310 nan 0.000 0.483 185 F N 0.277 120.149 119.950 -0.130 0.000 2.458 185 F HA 0.920 5.447 4.527 0.001 0.000 0.336 185 F C 0.181 175.922 175.800 -0.099 0.000 1.114 185 F CA -1.274 56.676 58.000 -0.083 0.000 0.987 185 F CB 0.557 39.489 39.000 -0.114 0.000 1.130 185 F HN 0.645 nan 8.300 nan 0.000 0.458 186 A N 2.973 125.812 122.820 0.032 0.000 2.280 186 A HA 0.348 4.669 4.320 0.001 0.000 0.268 186 A C -1.058 176.545 177.584 0.032 0.000 1.111 186 A CA -0.722 51.304 52.037 -0.018 0.000 0.814 186 A CB 0.249 19.290 19.000 0.069 0.000 1.093 186 A HN 0.901 nan 8.150 nan 0.000 0.498 187 W N 1.836 123.179 121.300 0.072 0.000 2.397 187 W HA 0.384 5.045 4.660 0.001 0.000 0.327 187 W C 0.797 177.416 176.519 0.166 0.000 1.421 187 W CA 1.392 58.772 57.345 0.059 0.000 1.288 187 W CB 0.232 29.686 29.460 -0.010 0.000 1.312 187 W HN 0.752 nan 8.180 nan 0.000 0.559 188 H N 0.570 119.780 119.070 0.233 0.000 3.037 188 H HA 0.420 4.977 4.556 0.001 0.000 0.336 188 H C -0.762 174.435 175.328 -0.217 0.000 1.323 188 H CA -0.952 55.150 56.048 0.089 0.000 1.159 188 H CB 0.798 30.549 29.762 -0.017 0.000 1.882 188 H HN 0.230 nan 8.280 nan 0.000 0.535 189 T N -0.338 113.998 114.554 -0.364 0.000 2.927 189 T HA 0.294 4.645 4.350 0.001 0.000 0.281 189 T C 0.187 174.934 174.700 0.079 0.000 0.998 189 T CA -0.947 60.954 62.100 -0.330 0.000 1.019 189 T CB 1.849 70.426 68.868 -0.485 0.000 1.061 189 T HN 0.510 nan 8.240 nan 0.000 0.518 190 E N 1.305 121.581 120.200 0.126 0.000 2.409 190 E HA 0.102 4.453 4.350 0.001 0.000 0.257 190 E C -0.127 176.548 176.600 0.124 0.000 1.150 190 E CA -0.255 56.252 56.400 0.177 0.000 0.942 190 E CB 0.288 30.033 29.700 0.074 0.000 0.979 190 E HN 0.617 nan 8.360 nan 0.000 0.447 191 D N 2.276 122.741 120.400 0.108 0.000 2.493 191 D HA -0.087 4.554 4.640 0.001 0.000 0.240 191 D C 0.975 177.346 176.300 0.117 0.000 1.142 191 D CA 0.515 54.573 54.000 0.097 0.000 0.872 191 D CB 0.349 41.190 40.800 0.069 0.000 1.173 191 D HN 0.278 nan 8.370 nan 0.000 0.467 192 M N 1.250 120.951 119.600 0.168 0.000 2.856 192 M HA -0.258 4.223 4.480 0.001 0.000 0.189 192 M C -0.274 176.250 176.300 0.373 0.000 0.612 192 M CA 0.609 56.070 55.300 0.268 0.000 0.673 192 M CB -1.845 30.968 32.600 0.355 0.000 2.440 192 M HN 0.496 nan 8.290 nan 0.000 0.437 193 D N -0.203 120.343 120.400 0.244 0.000 2.751 193 D HA -0.183 4.457 4.640 0.001 0.000 0.233 193 D C 0.235 176.657 176.300 0.203 0.000 1.149 193 D CA 0.833 54.963 54.000 0.217 0.000 0.682 193 D CB -1.253 39.718 40.800 0.284 0.000 1.068 193 D HN 0.522 nan 8.370 nan 0.000 0.429 194 L N -0.621 120.627 121.223 0.042 0.000 2.479 194 L HA 0.202 4.542 4.340 0.001 0.000 0.248 194 L C 1.162 177.801 176.870 -0.384 0.000 1.205 194 L CA -0.466 54.159 54.840 -0.359 0.000 0.817 194 L CB 0.226 41.972 42.059 -0.521 0.000 1.162 194 L HN -0.054 nan 8.230 nan 0.000 0.486 195 Y N -0.436 119.429 120.300 -0.725 0.000 2.357 195 Y HA 0.282 4.833 4.550 0.001 0.000 0.340 195 Y C 0.671 176.161 175.900 -0.682 0.000 1.260 195 Y CA -0.243 57.328 58.100 -0.880 0.000 1.425 195 Y CB 0.890 38.260 38.460 -1.816 0.000 1.326 195 Y HN 0.527 nan 8.280 nan 0.000 0.580 196 S N 1.441 117.002 115.700 -0.232 0.000 2.595 196 S HA 0.754 5.224 4.470 0.001 0.000 0.281 196 S C -1.253 173.500 174.600 0.256 0.000 1.117 196 S CA -0.922 57.297 58.200 0.032 0.000 0.873 196 S CB 1.978 65.199 63.200 0.036 0.000 1.108 196 S HN 0.654 nan 8.310 nan 0.000 0.477 197 I N 1.118 121.874 120.570 0.310 0.000 2.569 197 I HA 0.649 4.819 4.170 0.001 0.000 0.296 197 I C -1.986 174.272 176.117 0.236 0.000 1.028 197 I CA -0.762 60.704 61.300 0.277 0.000 1.082 197 I CB 1.769 39.873 38.000 0.174 0.000 1.264 197 I HN 0.868 nan 8.210 nan 0.000 0.429 198 N N 6.012 124.865 118.700 0.255 0.000 2.500 198 N HA 0.300 5.041 4.740 0.001 0.000 0.291 198 N C -1.905 173.716 175.510 0.184 0.000 1.092 198 N CA -0.503 52.673 53.050 0.210 0.000 0.890 198 N CB 1.389 39.999 38.487 0.206 0.000 1.466 198 N HN 0.472 nan 8.380 nan 0.000 0.507 199 Y N 2.122 122.396 120.300 -0.043 0.000 2.335 199 Y HA 0.565 5.115 4.550 0.001 0.000 0.338 199 Y C -1.159 174.516 175.900 -0.375 0.000 0.977 199 Y CA -1.231 56.633 58.100 -0.393 0.000 1.114 199 Y CB 0.910 39.053 38.460 -0.528 0.000 1.182 199 Y HN 0.493 nan 8.280 nan 0.000 0.463 200 L N 7.470 128.129 121.223 -0.939 0.000 2.312 200 L HA 0.230 4.571 4.340 0.001 0.000 0.287 200 L C 0.926 177.243 176.870 -0.921 0.000 1.091 200 L CA 0.352 54.759 54.840 -0.721 0.000 0.846 200 L CB -0.388 41.377 42.059 -0.490 0.000 1.219 200 L HN 0.836 nan 8.230 nan 0.000 0.439 201 H N 5.089 123.819 119.070 -0.566 0.000 2.321 201 H HA -0.028 4.528 4.556 0.001 0.000 0.300 201 H C -0.060 175.015 175.328 -0.423 0.000 1.087 201 H CA 1.999 57.829 56.048 -0.363 0.000 1.319 201 H CB 0.119 29.726 29.762 -0.259 0.000 1.379 201 H HN 0.602 nan 8.280 nan 0.000 0.501 202 F N -3.196 116.537 119.950 -0.361 0.000 2.773 202 F HA 0.520 5.048 4.527 0.001 0.000 0.314 202 F C 0.237 175.883 175.800 -0.256 0.000 1.160 202 F CA -0.411 57.394 58.000 -0.325 0.000 0.920 202 F CB 0.855 39.613 39.000 -0.402 0.000 1.323 202 F HN 0.330 nan 8.300 nan 0.000 0.457 203 G N 0.700 109.577 108.800 0.130 0.000 2.526 203 G HA2 0.157 4.118 3.960 0.001 0.000 0.250 203 G HA3 0.157 4.118 3.960 0.001 0.000 0.250 203 G C -1.195 173.716 174.900 0.018 0.000 1.289 203 G CA -0.596 44.554 45.100 0.083 0.000 0.947 203 G HN 0.886 nan 8.290 nan 0.000 0.517 204 E N 0.969 121.206 120.200 0.061 0.000 2.438 204 E HA 0.331 4.681 4.350 0.001 0.000 0.261 204 E C -1.894 174.675 176.600 -0.051 0.000 1.103 204 E CA -0.859 55.589 56.400 0.079 0.000 0.959 204 E CB -0.130 29.698 29.700 0.212 0.000 0.958 204 E HN 0.305 nan 8.360 nan 0.000 0.447 205 P HA 0.119 nan 4.420 nan 0.000 0.272 205 P C -0.489 176.565 177.300 -0.410 0.000 1.240 205 P CA -0.029 62.834 63.100 -0.395 0.000 0.791 205 P CB 0.523 31.827 31.700 -0.660 0.000 0.978 206 K N 1.078 121.313 120.400 -0.276 0.000 2.358 206 K HA 0.439 4.760 4.320 0.001 0.000 0.260 206 K C -0.874 175.640 176.600 -0.143 0.000 0.956 206 K CA -0.345 55.838 56.287 -0.174 0.000 0.834 206 K CB 0.701 33.164 32.500 -0.062 0.000 1.102 206 K HN 0.321 nan 8.250 nan 0.000 0.431 207 S N 2.942 118.425 115.700 -0.362 0.000 2.578 207 S HA 0.486 4.957 4.470 0.001 0.000 0.283 207 S C -1.383 172.955 174.600 -0.437 0.000 1.195 207 S CA -0.588 57.391 58.200 -0.368 0.000 1.050 207 S CB 0.436 63.311 63.200 -0.542 0.000 1.012 207 S HN 0.450 nan 8.310 nan 0.000 0.511 208 W N 1.643 122.689 121.300 -0.423 0.000 2.819 208 W HA 0.559 5.220 4.660 0.001 0.000 0.337 208 W C -1.259 175.037 176.519 -0.372 0.000 1.077 208 W CA -0.699 56.499 57.345 -0.245 0.000 1.226 208 W CB 0.624 30.068 29.460 -0.026 0.000 1.419 208 W HN 0.539 nan 8.180 nan 0.000 0.502 209 Y N 1.742 122.153 120.300 0.185 0.000 2.409 209 Y HA 0.635 5.186 4.550 0.001 0.000 0.339 209 Y C 0.524 176.659 175.900 0.391 0.000 1.033 209 Y CA -0.912 57.368 58.100 0.300 0.000 1.094 209 Y CB 2.082 40.675 38.460 0.222 0.000 1.210 209 Y HN 0.311 nan 8.280 nan 0.000 0.456 210 S N 0.522 116.647 115.700 0.708 0.000 2.564 210 S HA 0.813 5.284 4.470 0.001 0.000 0.274 210 S C -1.650 173.313 174.600 0.606 0.000 1.124 210 S CA -0.895 57.706 58.200 0.669 0.000 0.869 210 S CB 1.562 65.036 63.200 0.457 0.000 1.105 210 S HN 0.342 nan 8.310 nan 0.000 0.472 211 V N 2.597 122.816 119.914 0.509 0.000 2.417 211 V HA 0.492 4.613 4.120 0.001 0.000 0.291 211 V C -2.494 173.732 176.094 0.220 0.000 1.024 211 V CA -2.177 60.310 62.300 0.312 0.000 0.861 211 V CB 1.369 33.278 31.823 0.144 0.000 0.985 211 V HN 0.777 nan 8.190 nan 0.000 0.436 212 P HA 0.092 nan 4.420 nan 0.000 0.262 212 P C -2.102 175.206 177.300 0.014 0.000 1.182 212 P CA -0.834 62.316 63.100 0.084 0.000 0.761 212 P CB 0.161 31.926 31.700 0.107 0.000 0.795 213 P HA -0.209 nan 4.420 nan 0.000 0.217 213 P C 1.129 178.262 177.300 -0.278 0.000 1.148 213 P CA 1.478 64.484 63.100 -0.157 0.000 0.828 213 P CB -0.014 31.615 31.700 -0.119 0.000 0.783 214 E N -1.518 118.551 120.200 -0.217 0.000 2.097 214 E HA -0.200 4.151 4.350 0.001 0.000 0.196 214 E C 1.049 177.490 176.600 -0.265 0.000 1.000 214 E CA 1.354 57.614 56.400 -0.233 0.000 0.804 214 E CB -0.817 28.638 29.700 -0.408 0.000 0.740 214 E HN 0.565 nan 8.360 nan 0.000 0.454 215 H N -1.669 117.432 119.070 0.052 0.000 2.528 215 H HA 0.308 4.865 4.556 0.001 0.000 0.282 215 H C 1.619 176.967 175.328 0.034 0.000 1.097 215 H CA 0.014 56.093 56.048 0.053 0.000 1.121 215 H CB 0.733 30.517 29.762 0.036 0.000 1.590 215 H HN 0.190 nan 8.280 nan 0.000 0.553 216 G N 1.303 110.176 108.800 0.122 0.000 2.440 216 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 216 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 216 G C 1.685 176.655 174.900 0.116 0.000 1.154 216 G CA 0.472 45.609 45.100 0.062 0.000 0.767 216 G HN 0.231 nan 8.290 nan 0.000 0.552 217 K N 0.423 120.976 120.400 0.255 0.000 2.209 217 K HA -0.030 4.291 4.320 0.001 0.000 0.204 217 K C 2.628 179.263 176.600 0.058 0.000 1.048 217 K CA 0.570 56.971 56.287 0.190 0.000 0.940 217 K CB -0.175 32.438 32.500 0.190 0.000 0.729 217 K HN 0.345 nan 8.250 nan 0.000 0.451 218 R N 0.603 121.130 120.500 0.045 0.000 2.073 218 R HA -0.108 4.233 4.340 0.001 0.000 0.234 218 R C 2.366 178.601 176.300 -0.108 0.000 1.134 218 R CA 0.904 56.997 56.100 -0.011 0.000 0.952 218 R CB -0.564 29.747 30.300 0.018 0.000 0.850 218 R HN 0.043 nan 8.270 nan 0.000 0.433 219 L N 1.919 123.026 121.223 -0.193 0.000 2.042 219 L HA -0.187 4.153 4.340 0.001 0.000 0.210 219 L C 1.799 178.455 176.870 -0.357 0.000 1.076 219 L CA 1.830 56.444 54.840 -0.375 0.000 0.749 219 L CB -0.407 41.273 42.059 -0.632 0.000 0.893 219 L HN 0.149 nan 8.230 nan 0.000 0.432 220 E N -0.813 119.213 120.200 -0.291 0.000 2.051 220 E HA -0.231 4.120 4.350 0.001 0.000 0.192 220 E C 2.283 178.834 176.600 -0.081 0.000 0.991 220 E CA 1.394 57.686 56.400 -0.179 0.000 0.799 220 E CB -0.123 29.556 29.700 -0.035 0.000 0.748 220 E HN 0.480 nan 8.360 nan 0.000 0.449 221 R N 0.267 120.726 120.500 -0.069 0.000 2.096 221 R HA -0.128 4.213 4.340 0.001 0.000 0.235 221 R C 2.416 178.631 176.300 -0.141 0.000 1.127 221 R CA 0.680 56.741 56.100 -0.065 0.000 0.968 221 R CB -0.306 29.965 30.300 -0.047 0.000 0.861 221 R HN 0.112 nan 8.270 nan 0.000 0.440 222 L N 0.852 121.961 121.223 -0.190 0.000 1.989 222 L HA -0.164 4.176 4.340 0.001 0.000 0.211 222 L C 2.291 178.983 176.870 -0.297 0.000 1.071 222 L CA 2.129 56.768 54.840 -0.334 0.000 0.749 222 L CB -0.765 41.137 42.059 -0.262 0.000 0.890 222 L HN 0.156 nan 8.230 nan 0.000 0.431 223 A N -0.648 122.149 122.820 -0.039 0.000 1.873 223 A HA -0.302 4.018 4.320 0.001 0.000 0.218 223 A C 2.263 180.061 177.584 0.356 0.000 1.193 223 A CA 2.293 54.505 52.037 0.291 0.000 0.629 223 A CB -0.713 18.419 19.000 0.220 0.000 0.826 223 A HN 0.430 nan 8.150 nan 0.000 0.447 224 K N -0.260 120.269 120.400 0.215 0.000 2.059 224 K HA -0.142 4.179 4.320 0.001 0.000 0.212 224 K C 2.016 178.594 176.600 -0.037 0.000 1.050 224 K CA 1.545 57.913 56.287 0.134 0.000 0.927 224 K CB -1.241 31.301 32.500 0.070 0.000 0.714 224 K HN 0.490 nan 8.250 nan 0.000 0.447 225 G N -0.193 108.474 108.800 -0.222 0.000 2.491 225 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 225 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 225 G C 1.256 175.920 174.900 -0.392 0.000 1.180 225 G CA 1.099 45.953 45.100 -0.410 0.000 0.774 225 G HN 0.235 nan 8.290 nan 0.000 0.562 226 F N -0.530 119.285 119.950 -0.225 0.000 2.367 226 F HA 0.334 4.862 4.527 0.001 0.000 0.298 226 F C 0.794 176.155 175.800 -0.732 0.000 1.094 226 F CA -0.193 57.498 58.000 -0.515 0.000 1.409 226 F CB -0.096 38.475 39.000 -0.715 0.000 1.064 226 F HN 0.010 nan 8.300 nan 0.000 0.528 227 F N 0.719 120.686 119.950 0.027 0.000 2.597 227 F HA 0.355 4.883 4.527 0.001 0.000 0.336 227 F C -1.738 173.909 175.800 -0.254 0.000 1.432 227 F CA -2.153 55.758 58.000 -0.148 0.000 1.120 227 F CB 0.051 38.866 39.000 -0.308 0.000 1.253 227 F HN -0.224 nan 8.300 nan 0.000 0.546 228 P HA -0.078 nan 4.420 nan 0.000 0.223 228 P C 1.676 178.941 177.300 -0.058 0.000 1.151 228 P CA 1.141 64.208 63.100 -0.055 0.000 0.787 228 P CB 0.346 32.016 31.700 -0.051 0.000 0.788 229 G N 0.393 109.162 108.800 -0.051 0.000 2.394 229 G HA2 -0.181 3.780 3.960 0.001 0.000 0.214 229 G HA3 -0.181 3.780 3.960 0.001 0.000 0.214 229 G C 1.725 176.580 174.900 -0.074 0.000 1.176 229 G CA 0.763 45.842 45.100 -0.036 0.000 0.786 229 G HN 0.220 nan 8.290 nan 0.000 0.533 230 S N 1.289 116.882 115.700 -0.178 0.000 2.368 230 S HA 0.009 4.479 4.470 0.001 0.000 0.224 230 S C 2.792 177.211 174.600 -0.301 0.000 1.029 230 S CA 1.150 59.167 58.200 -0.304 0.000 0.988 230 S CB -0.429 62.350 63.200 -0.701 0.000 0.838 230 S HN 0.575 nan 8.310 nan 0.000 0.462 231 A N 1.515 124.100 122.820 -0.392 0.000 1.883 231 A HA -0.187 4.134 4.320 0.001 0.000 0.217 231 A C 2.408 180.014 177.584 0.037 0.000 1.186 231 A CA 2.388 54.399 52.037 -0.044 0.000 0.624 231 A CB -1.567 17.446 19.000 0.022 0.000 0.822 231 A HN 0.582 nan 8.150 nan 0.000 0.444 232 Q N -0.735 119.064 119.800 -0.001 0.000 2.077 232 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 232 Q C 2.317 178.344 176.000 0.045 0.000 0.989 232 Q CA 2.539 58.355 55.803 0.023 0.000 0.853 232 Q CB -1.375 27.368 28.738 0.008 0.000 0.907 232 Q HN 0.734 nan 8.270 nan 0.000 0.418 233 S N -1.817 113.912 115.700 0.048 0.000 2.453 233 S HA 0.192 4.662 4.470 0.001 0.000 0.231 233 S C 0.674 175.347 174.600 0.123 0.000 1.005 233 S CA 0.452 58.698 58.200 0.077 0.000 0.949 233 S CB -0.221 63.026 63.200 0.077 0.000 0.774 233 S HN 0.794 nan 8.310 nan 0.000 0.510 234 C N 1.247 120.638 119.300 0.153 0.000 2.701 234 C HA 0.354 4.815 4.460 0.001 0.000 0.336 234 C C 1.165 176.261 174.990 0.177 0.000 1.123 234 C CA -0.831 58.299 59.018 0.187 0.000 1.326 234 C CB 0.936 28.844 27.740 0.280 0.000 1.833 234 C HN 0.470 nan 8.230 nan 0.000 0.473 235 E N 2.732 123.011 120.200 0.132 0.000 2.171 235 E HA -0.129 4.222 4.350 0.001 0.000 0.197 235 E C 0.996 177.662 176.600 0.110 0.000 0.997 235 E CA 1.478 57.947 56.400 0.114 0.000 0.810 235 E CB 0.153 29.905 29.700 0.087 0.000 0.738 235 E HN 0.720 nan 8.360 nan 0.000 0.467 236 A N 0.447 123.310 122.820 0.072 0.000 3.308 236 A HA 0.237 4.557 4.320 0.001 0.000 0.275 236 A C 0.534 177.992 177.584 -0.209 0.000 0.950 236 A CA -0.580 51.442 52.037 -0.024 0.000 0.987 236 A CB -0.725 18.280 19.000 0.009 0.000 1.146 236 A HN 0.320 nan 8.150 nan 0.000 0.488 237 F N -0.862 118.939 119.950 -0.248 0.000 2.269 237 F HA -0.077 4.451 4.527 0.001 0.000 0.301 237 F C 1.197 176.707 175.800 -0.485 0.000 1.082 237 F CA 1.161 58.807 58.000 -0.590 0.000 1.360 237 F CB -0.562 38.315 39.000 -0.204 0.000 1.041 237 F HN 0.275 nan 8.300 nan 0.000 0.512 238 L N 0.498 121.104 121.223 -1.028 0.000 2.261 238 L HA -0.151 4.190 4.340 0.001 0.000 0.216 238 L C 2.597 179.361 176.870 -0.176 0.000 1.114 238 L CA 1.092 55.590 54.840 -0.570 0.000 0.777 238 L CB -0.592 41.215 42.059 -0.420 0.000 0.910 238 L HN 0.183 nan 8.230 nan 0.000 0.440 239 R N -0.927 119.462 120.500 -0.186 0.000 2.237 239 R HA -0.113 4.228 4.340 0.001 0.000 0.219 239 R C 1.780 178.097 176.300 0.030 0.000 1.080 239 R CA 0.765 56.841 56.100 -0.041 0.000 0.995 239 R CB -0.395 29.898 30.300 -0.012 0.000 0.875 239 R HN 0.599 nan 8.270 nan 0.000 0.462 240 H N 0.643 119.728 119.070 0.026 0.000 2.545 240 H HA 0.019 4.576 4.556 0.001 0.000 0.282 240 H C 0.193 175.513 175.328 -0.012 0.000 1.020 240 H CA 0.117 56.178 56.048 0.022 0.000 1.243 240 H CB 0.076 29.870 29.762 0.052 0.000 1.377 240 H HN -0.029 nan 8.280 nan 0.000 0.581 241 K N -0.399 120.046 120.400 0.075 0.000 3.150 241 K HA -0.222 4.098 4.320 0.001 0.000 0.267 241 K C -0.071 176.550 176.600 0.035 0.000 1.028 241 K CA 0.557 56.856 56.287 0.020 0.000 0.753 241 K CB -0.987 31.460 32.500 -0.088 0.000 1.288 241 K HN 0.456 nan 8.250 nan 0.000 0.473 242 M N -0.851 118.771 119.600 0.037 0.000 2.340 242 M HA 0.034 4.515 4.480 0.001 0.000 0.345 242 M C -0.284 175.998 176.300 -0.029 0.000 1.008 242 M CA 0.115 55.401 55.300 -0.023 0.000 0.987 242 M CB 1.439 33.988 32.600 -0.085 0.000 1.598 242 M HN -0.032 nan 8.290 nan 0.000 0.569 243 T N 2.310 116.875 114.554 0.018 0.000 2.772 243 T HA 0.620 4.971 4.350 0.001 0.000 0.288 243 T C -0.471 174.356 174.700 0.213 0.000 0.994 243 T CA -0.291 61.820 62.100 0.019 0.000 0.951 243 T CB 1.291 70.106 68.868 -0.088 0.000 0.933 243 T HN 0.105 nan 8.240 nan 0.000 0.447 244 L N 4.487 125.889 121.223 0.298 0.000 2.307 244 L HA 0.670 5.010 4.340 0.001 0.000 0.284 244 L C -0.451 176.758 176.870 0.566 0.000 1.023 244 L CA -0.838 54.281 54.840 0.465 0.000 0.810 244 L CB 1.385 43.696 42.059 0.419 0.000 1.231 244 L HN 0.515 nan 8.230 nan 0.000 0.423 245 I N 1.849 122.781 120.570 0.602 0.000 2.478 245 I HA 0.246 4.417 4.170 0.001 0.000 0.287 245 I C 0.221 176.294 176.117 -0.074 0.000 1.042 245 I CA -0.432 61.000 61.300 0.219 0.000 1.067 245 I CB 2.304 40.298 38.000 -0.009 0.000 1.233 245 I HN 0.666 nan 8.210 nan 0.000 0.431 246 S N 6.891 122.251 115.700 -0.567 0.000 2.593 246 S HA 0.342 4.813 4.470 0.001 0.000 0.269 246 S C -1.619 172.458 174.600 -0.871 0.000 1.334 246 S CA -0.838 56.509 58.200 -1.422 0.000 1.015 246 S CB 0.912 63.416 63.200 -1.159 0.000 0.912 246 S HN 0.500 nan 8.310 nan 0.000 0.541 247 P HA -0.019 nan 4.420 nan 0.000 0.221 247 P C 1.579 178.708 177.300 -0.285 0.000 1.150 247 P CA 0.782 63.505 63.100 -0.628 0.000 0.800 247 P CB -0.123 31.432 31.700 -0.241 0.000 0.787 248 L N -1.826 119.241 121.223 -0.260 0.000 2.083 248 L HA -0.149 4.192 4.340 0.001 0.000 0.209 248 L C 2.677 179.492 176.870 -0.092 0.000 1.083 248 L CA 1.292 56.065 54.840 -0.111 0.000 0.752 248 L CB -0.799 41.193 42.059 -0.111 0.000 0.899 248 L HN -0.011 nan 8.230 nan 0.000 0.433 249 M N -0.235 119.257 119.600 -0.180 0.000 2.123 249 M HA -0.116 4.365 4.480 0.001 0.000 0.263 249 M C 2.135 178.432 176.300 -0.005 0.000 1.069 249 M CA 1.695 56.947 55.300 -0.080 0.000 1.133 249 M CB -0.376 32.081 32.600 -0.239 0.000 1.356 249 M HN 0.046 nan 8.290 nan 0.000 0.415 250 L N -0.614 120.493 121.223 -0.193 0.000 2.042 250 L HA -0.287 4.053 4.340 0.001 0.000 0.210 250 L C 2.471 179.380 176.870 0.065 0.000 1.076 250 L CA 1.622 56.354 54.840 -0.180 0.000 0.749 250 L CB -0.874 40.837 42.059 -0.580 0.000 0.893 250 L HN 0.355 nan 8.230 nan 0.000 0.432 251 K N 0.766 121.249 120.400 0.137 0.000 2.057 251 K HA -0.220 4.101 4.320 0.001 0.000 0.206 251 K C 2.237 178.897 176.600 0.100 0.000 1.050 251 K CA 1.286 57.700 56.287 0.211 0.000 0.935 251 K CB 0.025 32.665 32.500 0.234 0.000 0.715 251 K HN 0.091 nan 8.250 nan 0.000 0.439 252 K N -0.429 120.015 120.400 0.072 0.000 2.209 252 K HA -0.164 4.156 4.320 0.001 0.000 0.204 252 K C 0.752 177.282 176.600 -0.118 0.000 1.048 252 K CA 1.373 57.647 56.287 -0.022 0.000 0.940 252 K CB 0.026 32.518 32.500 -0.014 0.000 0.729 252 K HN 0.237 nan 8.250 nan 0.000 0.451 253 Y N -0.604 119.694 120.300 -0.003 0.000 2.555 253 Y HA 0.211 4.761 4.550 0.001 0.000 0.259 253 Y C 1.080 176.967 175.900 -0.022 0.000 1.179 253 Y CA 0.238 58.335 58.100 -0.005 0.000 1.230 253 Y CB 1.272 39.741 38.460 0.016 0.000 1.146 253 Y HN 0.300 nan 8.280 nan 0.000 0.526 254 G N 0.644 109.493 108.800 0.081 0.000 2.148 254 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 254 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 254 G C 0.021 174.937 174.900 0.026 0.000 0.981 254 G CA -0.002 45.119 45.100 0.035 0.000 0.670 254 G HN 0.179 nan 8.290 nan 0.000 0.528 255 I N 1.712 122.317 120.570 0.058 0.000 2.436 255 I HA 0.222 4.393 4.170 0.001 0.000 0.289 255 I C -1.753 174.441 176.117 0.129 0.000 1.083 255 I CA -2.377 58.939 61.300 0.026 0.000 1.372 255 I CB 0.105 38.072 38.000 -0.054 0.000 1.408 255 I HN -0.092 nan 8.210 nan 0.000 0.516 256 P HA 0.338 nan 4.420 nan 0.000 0.271 256 P C -0.753 176.716 177.300 0.282 0.000 1.216 256 P CA 0.152 63.304 63.100 0.087 0.000 0.776 256 P CB 0.519 32.180 31.700 -0.065 0.000 0.881 257 F N -0.567 119.432 119.950 0.083 0.000 2.817 257 F HA 0.759 5.286 4.527 0.001 0.000 0.317 257 F C -1.826 174.089 175.800 0.191 0.000 1.168 257 F CA -0.983 57.117 58.000 0.166 0.000 0.911 257 F CB 1.271 40.396 39.000 0.208 0.000 1.337 257 F HN 0.109 nan 8.300 nan 0.000 0.464 258 D N 0.393 120.989 120.400 0.327 0.000 2.552 258 D HA 0.498 5.138 4.640 0.001 0.000 0.239 258 D C -1.712 174.826 176.300 0.396 0.000 1.139 258 D CA -0.514 53.580 54.000 0.157 0.000 0.914 258 D CB 2.873 43.735 40.800 0.103 0.000 1.461 258 D HN 0.694 nan 8.370 nan 0.000 0.462 259 K N 0.107 120.649 120.400 0.237 0.000 2.267 259 K HA 0.776 5.097 4.320 0.001 0.000 0.246 259 K C -1.260 175.343 176.600 0.005 0.000 0.954 259 K CA -1.135 55.245 56.287 0.155 0.000 0.824 259 K CB 3.020 35.629 32.500 0.183 0.000 1.167 259 K HN 0.135 nan 8.250 nan 0.000 0.431 260 V N 0.793 120.657 119.914 -0.084 0.000 3.023 260 V HA 0.323 4.443 4.120 0.001 0.000 0.294 260 V C -1.711 174.273 176.094 -0.183 0.000 1.324 260 V CA -0.345 61.873 62.300 -0.137 0.000 0.979 260 V CB 2.584 34.347 31.823 -0.100 0.000 1.093 260 V HN 0.847 nan 8.190 nan 0.000 0.434 261 T N 5.682 120.082 114.554 -0.257 0.000 2.779 261 T HA 0.423 4.774 4.350 0.001 0.000 0.280 261 T C -0.667 173.928 174.700 -0.174 0.000 0.987 261 T CA -0.113 61.837 62.100 -0.251 0.000 0.966 261 T CB 1.266 69.902 68.868 -0.387 0.000 0.933 261 T HN 0.796 nan 8.240 nan 0.000 0.442 262 Q N 3.074 122.810 119.800 -0.107 0.000 2.257 262 Q HA 0.275 4.616 4.340 0.001 0.000 0.255 262 Q C -0.559 175.343 176.000 -0.164 0.000 0.920 262 Q CA -0.608 55.115 55.803 -0.133 0.000 0.927 262 Q CB 0.811 29.512 28.738 -0.061 0.000 1.229 262 Q HN 0.537 nan 8.270 nan 0.000 0.433 263 E N 1.417 121.514 120.200 -0.171 0.000 2.232 263 E HA 0.438 4.789 4.350 0.001 0.000 0.264 263 E C -0.841 175.634 176.600 -0.208 0.000 0.973 263 E CA -0.747 55.556 56.400 -0.162 0.000 0.849 263 E CB 1.388 31.022 29.700 -0.109 0.000 1.198 263 E HN 0.759 nan 8.360 nan 0.000 0.407 264 A N 0.088 122.797 122.820 -0.185 0.000 2.546 264 A HA 0.394 4.714 4.320 0.001 0.000 0.243 264 A C 1.101 178.543 177.584 -0.237 0.000 1.063 264 A CA 1.026 52.922 52.037 -0.236 0.000 0.757 264 A CB -0.618 18.306 19.000 -0.127 0.000 0.991 264 A HN 0.799 nan 8.150 nan 0.000 0.503 265 G N 1.748 110.292 108.800 -0.427 0.000 2.163 265 G HA2 -0.145 3.815 3.960 0.001 0.000 0.213 265 G HA3 -0.145 3.815 3.960 0.001 0.000 0.213 265 G C -0.175 174.569 174.900 -0.260 0.000 0.991 265 G CA 0.278 45.223 45.100 -0.259 0.000 0.653 265 G HN 0.854 nan 8.290 nan 0.000 0.518 266 E N -0.666 119.259 120.200 -0.458 0.000 2.227 266 E HA 0.674 5.025 4.350 0.001 0.000 0.268 266 E C -0.971 175.420 176.600 -0.349 0.000 0.907 266 E CA -0.920 55.319 56.400 -0.268 0.000 0.786 266 E CB 1.449 31.029 29.700 -0.199 0.000 1.191 266 E HN 0.103 nan 8.360 nan 0.000 0.411 267 F N 1.586 121.536 119.950 0.001 0.000 2.421 267 F HA 0.363 4.891 4.527 0.001 0.000 0.337 267 F C 0.264 176.028 175.800 -0.061 0.000 1.105 267 F CA -0.787 57.268 58.000 0.091 0.000 1.049 267 F CB 1.019 40.185 39.000 0.276 0.000 1.139 267 F HN 0.123 nan 8.300 nan 0.000 0.479 268 M N 4.834 124.439 119.600 0.008 0.000 2.294 268 M HA 0.411 4.892 4.480 0.001 0.000 0.335 268 M C -0.806 175.411 176.300 -0.138 0.000 1.079 268 M CA -0.658 54.469 55.300 -0.288 0.000 0.982 268 M CB 1.709 33.709 32.600 -1.000 0.000 1.651 268 M HN 0.286 nan 8.290 nan 0.000 0.437 269 I N 2.430 122.927 120.570 -0.122 0.000 2.354 269 I HA 0.346 4.516 4.170 0.001 0.000 0.292 269 I C 0.366 176.263 176.117 -0.365 0.000 0.989 269 I CA -0.212 60.990 61.300 -0.164 0.000 1.188 269 I CB 1.480 39.370 38.000 -0.183 0.000 1.342 269 I HN 0.540 nan 8.210 nan 0.000 0.457 270 T N 6.742 121.074 114.554 -0.371 0.000 2.829 270 T HA 0.590 4.940 4.350 0.001 0.000 0.282 270 T C -0.271 174.100 174.700 -0.549 0.000 0.990 270 T CA -0.112 61.764 62.100 -0.372 0.000 1.028 270 T CB 0.680 69.325 68.868 -0.373 0.000 0.951 270 T HN 0.121 nan 8.240 nan 0.000 0.460 271 F N 2.673 122.481 119.950 -0.237 0.000 2.440 271 F HA 0.448 4.976 4.527 0.001 0.000 0.328 271 F C -1.975 173.501 175.800 -0.540 0.000 1.070 271 F CA -2.798 54.915 58.000 -0.477 0.000 1.011 271 F CB 0.571 39.407 39.000 -0.272 0.000 1.226 271 F HN 0.299 nan 8.300 nan 0.000 0.491 272 P HA -0.098 nan 4.420 nan 0.000 0.260 272 P C -0.550 176.572 177.300 -0.296 0.000 1.185 272 P CA 0.824 63.565 63.100 -0.599 0.000 0.763 272 P CB -0.175 30.839 31.700 -1.144 0.000 0.776 273 Y N 1.909 122.067 120.300 -0.236 0.000 4.272 273 Y HA -0.220 4.330 4.550 0.001 0.000 0.232 273 Y C 0.500 176.323 175.900 -0.127 0.000 1.149 273 Y CA 1.231 59.255 58.100 -0.127 0.000 1.961 273 Y CB -1.684 36.831 38.460 0.092 0.000 1.611 273 Y HN 0.475 nan 8.280 nan 0.000 0.682 274 G N 1.362 110.069 108.800 -0.154 0.000 2.475 274 G HA2 0.394 4.354 3.960 0.001 0.000 0.322 274 G HA3 0.394 4.354 3.960 0.001 0.000 0.322 274 G C -0.685 174.233 174.900 0.030 0.000 1.044 274 G CA -0.447 44.634 45.100 -0.033 0.000 1.047 274 G HN 0.302 nan 8.290 nan 0.000 0.436 275 Y N 3.687 124.008 120.300 0.034 0.000 2.620 275 Y HA 0.173 4.723 4.550 0.001 0.000 0.330 275 Y C 1.449 177.641 175.900 0.487 0.000 1.186 275 Y CA 0.612 58.816 58.100 0.173 0.000 1.467 275 Y CB 0.461 38.985 38.460 0.106 0.000 1.262 275 Y HN 0.674 nan 8.280 nan 0.000 0.550 276 H N 0.624 119.926 119.070 0.386 0.000 3.008 276 H HA 0.928 5.485 4.556 0.001 0.000 0.354 276 H C -1.578 173.541 175.328 -0.348 0.000 1.252 276 H CA -1.251 54.895 56.048 0.163 0.000 1.117 276 H CB 1.389 31.323 29.762 0.286 0.000 1.857 276 H HN 0.669 nan 8.280 nan 0.000 0.547 277 A N -0.167 122.268 122.820 -0.641 0.000 2.566 277 A HA 0.809 5.130 4.320 0.001 0.000 0.290 277 A C -0.586 176.188 177.584 -1.352 0.000 1.071 277 A CA -0.153 51.132 52.037 -1.253 0.000 0.658 277 A CB 1.421 19.311 19.000 -1.849 0.000 1.285 277 A HN 1.602 nan 8.150 nan 0.000 0.427 278 G N -1.468 106.195 108.800 -1.894 0.000 2.323 278 G HA2 0.728 4.688 3.960 0.001 0.000 0.291 278 G HA3 0.728 4.688 3.960 0.001 0.000 0.291 278 G C -1.293 173.035 174.900 -0.953 0.000 1.278 278 G CA 0.314 44.636 45.100 -1.296 0.000 0.860 278 G HN 2.233 nan 8.290 nan 0.000 0.504 279 F N -1.439 118.150 119.950 -0.601 0.000 2.713 279 F HA 0.751 5.279 4.527 0.001 0.000 0.311 279 F C -1.091 174.571 175.800 -0.229 0.000 1.141 279 F CA -1.639 56.045 58.000 -0.525 0.000 0.939 279 F CB 1.051 39.380 39.000 -1.119 0.000 1.325 279 F HN 0.403 nan 8.300 nan 0.000 0.453 280 N N 0.698 119.434 118.700 0.060 0.000 2.473 280 N HA 0.231 4.971 4.740 0.001 0.000 0.291 280 N C 0.388 176.175 175.510 0.461 0.000 1.083 280 N CA -0.485 52.654 53.050 0.148 0.000 0.951 280 N CB 1.198 39.695 38.487 0.016 0.000 1.164 280 N HN 0.835 nan 8.380 nan 0.000 0.480 281 H N 0.250 119.494 119.070 0.289 0.000 2.436 281 H HA 0.116 4.673 4.556 0.001 0.000 0.294 281 H C 1.073 176.708 175.328 0.511 0.000 1.048 281 H CA 0.251 56.584 56.048 0.476 0.000 1.353 281 H CB 0.823 30.761 29.762 0.293 0.000 1.414 281 H HN 0.672 nan 8.280 nan 0.000 0.536 282 G N -0.094 108.996 108.800 0.484 0.000 2.428 282 G HA2 0.155 4.116 3.960 0.001 0.000 0.305 282 G HA3 0.155 4.116 3.960 0.001 0.000 0.305 282 G C -1.697 173.416 174.900 0.356 0.000 1.260 282 G CA -0.918 44.434 45.100 0.421 0.000 0.853 282 G HN 0.089 nan 8.290 nan 0.000 0.480 283 F N 2.820 122.907 119.950 0.228 0.000 2.602 283 F HA 0.459 4.987 4.527 0.001 0.000 0.385 283 F C 0.348 176.294 175.800 0.243 0.000 1.063 283 F CA -0.067 58.080 58.000 0.246 0.000 1.233 283 F CB 0.064 39.197 39.000 0.223 0.000 1.067 283 F HN 0.856 nan 8.300 nan 0.000 0.564 284 N N 4.386 122.783 118.700 -0.504 0.000 3.179 284 N HA 0.396 5.137 4.740 0.001 0.000 0.250 284 N C -2.053 173.017 175.510 -0.732 0.000 1.507 284 N CA -0.861 51.802 53.050 -0.646 0.000 0.883 284 N CB 1.275 39.574 38.487 -0.313 0.000 1.435 284 N HN 0.722 nan 8.380 nan 0.000 0.532 285 C N 0.331 119.045 119.300 -0.978 0.000 2.642 285 C HA 0.933 5.394 4.460 0.001 0.000 0.344 285 C C -1.224 173.405 174.990 -0.601 0.000 1.110 285 C CA 0.065 58.519 59.018 -0.942 0.000 1.298 285 C CB -0.017 26.893 27.740 -1.382 0.000 1.827 285 C HN 0.995 nan 8.230 nan 0.000 0.467 286 A N 4.373 126.981 122.820 -0.353 0.000 2.386 286 A HA 0.849 5.170 4.320 0.001 0.000 0.311 286 A C -1.056 176.569 177.584 0.067 0.000 1.068 286 A CA -0.384 51.575 52.037 -0.130 0.000 0.743 286 A CB 1.304 20.245 19.000 -0.097 0.000 1.258 286 A HN 0.934 nan 8.150 nan 0.000 0.429 287 E N 0.907 121.209 120.200 0.169 0.000 2.222 287 E HA 0.690 5.041 4.350 0.001 0.000 0.267 287 E C -0.616 176.146 176.600 0.270 0.000 0.884 287 E CA -0.368 56.202 56.400 0.284 0.000 0.764 287 E CB 1.500 31.486 29.700 0.476 0.000 1.169 287 E HN 0.922 nan 8.360 nan 0.000 0.413 288 S N 2.283 118.153 115.700 0.284 0.000 2.565 288 S HA 0.663 5.134 4.470 0.001 0.000 0.269 288 S C -0.889 173.812 174.600 0.170 0.000 1.153 288 S CA -0.712 57.626 58.200 0.229 0.000 0.835 288 S CB 2.053 65.383 63.200 0.218 0.000 1.122 288 S HN 0.466 nan 8.310 nan 0.000 0.462 289 T N 0.606 115.223 114.554 0.104 0.000 2.792 289 T HA 0.559 4.910 4.350 0.001 0.000 0.303 289 T C -1.216 173.519 174.700 0.058 0.000 1.310 289 T CA -0.641 61.475 62.100 0.028 0.000 1.007 289 T CB 1.305 70.149 68.868 -0.041 0.000 1.335 289 T HN 0.794 nan 8.240 nan 0.000 0.504 290 N N 0.153 118.851 118.700 -0.004 0.000 2.434 290 N HA 0.808 5.549 4.740 0.001 0.000 0.266 290 N C -0.813 174.726 175.510 0.049 0.000 1.223 290 N CA -0.319 52.712 53.050 -0.031 0.000 0.972 290 N CB 0.698 39.104 38.487 -0.135 0.000 1.207 290 N HN 0.578 nan 8.380 nan 0.000 0.525 291 F N -2.577 117.246 119.950 -0.211 0.000 2.858 291 F HA 0.818 5.346 4.527 0.001 0.000 0.319 291 F C -1.869 173.720 175.800 -0.351 0.000 1.166 291 F CA -1.253 56.588 58.000 -0.264 0.000 0.899 291 F CB 0.660 39.531 39.000 -0.215 0.000 1.332 291 F HN 0.495 nan 8.300 nan 0.000 0.461 292 A N 0.495 123.134 122.820 -0.302 0.000 2.566 292 A HA 0.907 5.228 4.320 0.001 0.000 0.292 292 A C -0.681 176.765 177.584 -0.229 0.000 1.112 292 A CA -0.187 51.589 52.037 -0.435 0.000 0.707 292 A CB 1.460 20.092 19.000 -0.614 0.000 1.302 292 A HN 1.596 nan 8.150 nan 0.000 0.409 293 T N -2.058 112.428 114.554 -0.113 0.000 2.773 293 T HA 0.528 4.879 4.350 0.001 0.000 0.278 293 T C 0.815 175.532 174.700 0.028 0.000 1.011 293 T CA -0.557 61.500 62.100 -0.071 0.000 1.014 293 T CB 1.174 69.987 68.868 -0.093 0.000 1.293 293 T HN 0.530 nan 8.240 nan 0.000 0.554 294 R N -0.385 120.074 120.500 -0.069 0.000 2.096 294 R HA 0.058 4.398 4.340 0.001 0.000 0.235 294 R C 2.686 178.985 176.300 -0.002 0.000 1.127 294 R CA 1.296 57.316 56.100 -0.133 0.000 0.968 294 R CB -0.287 29.930 30.300 -0.138 0.000 0.861 294 R HN 0.591 nan 8.270 nan 0.000 0.440 295 R N -0.272 120.280 120.500 0.086 0.000 2.152 295 R HA -0.198 4.143 4.340 0.001 0.000 0.232 295 R C 1.789 178.238 176.300 0.249 0.000 1.117 295 R CA 1.530 57.718 56.100 0.147 0.000 0.981 295 R CB -0.219 30.181 30.300 0.167 0.000 0.870 295 R HN 0.374 nan 8.270 nan 0.000 0.451 296 W N 0.865 122.224 121.300 0.099 0.000 2.436 296 W HA -0.063 4.598 4.660 0.001 0.000 0.284 296 W C 1.319 177.854 176.519 0.027 0.000 1.225 296 W CA 0.868 58.259 57.345 0.077 0.000 1.271 296 W CB -0.130 29.338 29.460 0.013 0.000 1.114 296 W HN -0.012 nan 8.180 nan 0.000 0.559 297 I N 0.972 121.316 120.570 -0.376 0.000 2.185 297 I HA -0.347 3.824 4.170 0.001 0.000 0.246 297 I C 2.309 178.019 176.117 -0.678 0.000 1.088 297 I CA 2.092 62.948 61.300 -0.741 0.000 1.347 297 I CB -0.670 37.143 38.000 -0.312 0.000 1.041 297 I HN 0.014 nan 8.210 nan 0.000 0.415 298 E N 0.428 120.391 120.200 -0.395 0.000 2.150 298 E HA -0.204 4.146 4.350 0.001 0.000 0.193 298 E C 1.962 178.313 176.600 -0.415 0.000 0.985 298 E CA 1.497 57.682 56.400 -0.359 0.000 0.814 298 E CB -0.247 29.277 29.700 -0.293 0.000 0.752 298 E HN 0.500 nan 8.360 nan 0.000 0.466 299 Y N -0.827 119.187 120.300 -0.478 0.000 2.263 299 Y HA 0.027 4.578 4.550 0.001 0.000 0.292 299 Y C 2.314 177.943 175.900 -0.453 0.000 1.130 299 Y CA 1.278 59.151 58.100 -0.379 0.000 1.179 299 Y CB -0.524 37.788 38.460 -0.248 0.000 0.998 299 Y HN 0.185 nan 8.280 nan 0.000 0.532 300 G N -0.028 108.313 108.800 -0.765 0.000 2.418 300 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 300 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 300 G C 1.602 176.333 174.900 -0.282 0.000 1.158 300 G CA 0.901 45.631 45.100 -0.616 0.000 0.771 300 G HN 0.296 nan 8.290 nan 0.000 0.545 301 K N 0.005 120.207 120.400 -0.331 0.000 2.063 301 K HA -0.087 4.233 4.320 0.001 0.000 0.208 301 K C 2.545 179.144 176.600 -0.002 0.000 1.048 301 K CA 1.451 57.681 56.287 -0.095 0.000 0.928 301 K CB -0.102 32.309 32.500 -0.148 0.000 0.713 301 K HN 0.354 nan 8.250 nan 0.000 0.442 302 Q N -0.128 119.619 119.800 -0.088 0.000 2.356 302 Q HA 0.199 4.540 4.340 0.001 0.000 0.205 302 Q C -0.061 175.916 176.000 -0.039 0.000 0.901 302 Q CA -0.341 55.421 55.803 -0.067 0.000 0.938 302 Q CB 0.763 29.412 28.738 -0.149 0.000 1.081 302 Q HN 0.188 nan 8.270 nan 0.000 0.517 303 A N 1.233 124.049 122.820 -0.007 0.000 2.567 303 A HA 0.142 4.463 4.320 0.001 0.000 0.240 303 A C 0.185 177.802 177.584 0.056 0.000 1.053 303 A CA 0.007 52.073 52.037 0.049 0.000 0.755 303 A CB 0.260 19.322 19.000 0.103 0.000 0.978 303 A HN 0.096 nan 8.150 nan 0.000 0.507 304 V N 4.901 124.855 119.914 0.067 0.000 2.385 304 V HA 0.277 4.397 4.120 0.001 0.000 0.269 304 V C 0.374 176.521 176.094 0.088 0.000 1.043 304 V CA 0.032 62.376 62.300 0.073 0.000 0.906 304 V CB 0.296 32.165 31.823 0.076 0.000 0.995 304 V HN 0.691 nan 8.190 nan 0.000 0.467 305 L N 3.875 125.147 121.223 0.083 0.000 2.358 305 L HA 0.515 4.856 4.340 0.001 0.000 0.268 305 L C 0.465 177.385 176.870 0.083 0.000 1.032 305 L CA -0.563 54.330 54.840 0.087 0.000 0.805 305 L CB 1.573 43.688 42.059 0.092 0.000 1.253 305 L HN 0.710 nan 8.230 nan 0.000 0.452 306 C N 1.032 120.385 119.300 0.088 0.000 2.638 306 C HA 0.090 4.551 4.460 0.001 0.000 0.410 306 C C 1.727 176.790 174.990 0.122 0.000 1.404 306 C CA 0.031 59.114 59.018 0.107 0.000 1.651 306 C CB -0.382 27.444 27.740 0.144 0.000 2.495 306 C HN 0.931 nan 8.230 nan 0.000 0.606 307 S N 3.023 118.799 115.700 0.128 0.000 2.503 307 S HA -0.052 4.418 4.470 0.001 0.000 0.217 307 S C 1.335 176.004 174.600 0.115 0.000 0.999 307 S CA 0.661 58.926 58.200 0.109 0.000 0.914 307 S CB -0.657 62.599 63.200 0.093 0.000 0.782 307 S HN 1.103 nan 8.310 nan 0.000 0.520 308 C N 0.801 120.194 119.300 0.156 0.000 2.799 308 C HA 0.502 4.963 4.460 0.001 0.000 0.267 308 C C 0.887 175.932 174.990 0.092 0.000 1.257 308 C CA -1.048 58.047 59.018 0.129 0.000 1.702 308 C CB -1.136 26.701 27.740 0.162 0.000 1.934 308 C HN 0.298 nan 8.230 nan 0.000 0.594 309 R N 0.574 121.136 120.500 0.103 0.000 2.514 309 R HA 0.561 4.902 4.340 0.001 0.000 0.301 309 R C 1.165 177.503 176.300 0.063 0.000 0.962 309 R CA 0.325 56.466 56.100 0.067 0.000 0.882 309 R CB 1.380 31.722 30.300 0.071 0.000 1.143 309 R HN 0.277 nan 8.270 nan 0.000 0.452 310 K N 1.615 122.043 120.400 0.047 0.000 1.985 310 K HA -0.113 4.208 4.320 0.001 0.000 0.210 310 K C 0.897 177.527 176.600 0.050 0.000 1.047 310 K CA 2.184 58.498 56.287 0.045 0.000 0.932 310 K CB -1.188 31.334 32.500 0.036 0.000 0.716 310 K HN 0.847 nan 8.250 nan 0.000 0.439 311 D N 1.617 122.045 120.400 0.048 0.000 2.422 311 D HA 0.568 5.208 4.640 0.001 0.000 0.227 311 D C -0.078 176.260 176.300 0.063 0.000 1.190 311 D CA -0.304 53.728 54.000 0.052 0.000 0.905 311 D CB -0.064 40.764 40.800 0.046 0.000 1.034 311 D HN 0.263 nan 8.370 nan 0.000 0.507 312 M N 0.812 120.454 119.600 0.070 0.000 2.575 312 M HA 0.367 4.848 4.480 0.001 0.000 0.284 312 M C -0.698 175.648 176.300 0.078 0.000 1.253 312 M CA -1.172 54.176 55.300 0.081 0.000 0.861 312 M CB 2.227 34.885 32.600 0.095 0.000 1.733 312 M HN 0.198 nan 8.290 nan 0.000 0.462 313 V N 2.860 122.822 119.914 0.079 0.000 2.427 313 V HA 0.309 4.429 4.120 0.001 0.000 0.268 313 V C 0.196 176.347 176.094 0.095 0.000 1.046 313 V CA -0.224 62.123 62.300 0.078 0.000 0.970 313 V CB 0.249 32.112 31.823 0.066 0.000 1.001 313 V HN 0.567 nan 8.190 nan 0.000 0.476 314 K N 5.777 126.237 120.400 0.100 0.000 2.559 314 K HA 0.548 4.869 4.320 0.001 0.000 0.249 314 K C -0.971 175.711 176.600 0.138 0.000 0.958 314 K CA -0.502 55.856 56.287 0.118 0.000 0.901 314 K CB 2.016 34.580 32.500 0.107 0.000 1.124 314 K HN 0.546 nan 8.250 nan 0.000 0.437 315 I N 1.534 122.207 120.570 0.172 0.000 2.396 315 I HA 0.047 4.218 4.170 0.001 0.000 0.292 315 I C 0.765 177.031 176.117 0.248 0.000 0.999 315 I CA -0.281 61.149 61.300 0.216 0.000 1.310 315 I CB 1.719 39.875 38.000 0.260 0.000 1.404 315 I HN 0.437 nan 8.210 nan 0.000 0.496 316 S N 6.773 122.630 115.700 0.262 0.000 2.414 316 S HA 0.112 4.582 4.470 0.001 0.000 0.290 316 S C 1.246 176.079 174.600 0.388 0.000 1.160 316 S CA -0.709 57.664 58.200 0.288 0.000 1.069 316 S CB 0.275 63.618 63.200 0.238 0.000 1.012 316 S HN 0.489 nan 8.310 nan 0.000 0.510 317 M N 3.659 123.485 119.600 0.376 0.000 2.629 317 M HA -0.054 4.427 4.480 0.001 0.000 0.257 317 M C 1.416 177.882 176.300 0.277 0.000 1.071 317 M CA 0.781 56.271 55.300 0.317 0.000 1.077 317 M CB -1.597 31.071 32.600 0.113 0.000 1.423 317 M HN 0.705 nan 8.290 nan 0.000 0.508 318 D N 0.250 120.894 120.400 0.407 0.000 2.087 318 D HA -0.169 4.472 4.640 0.001 0.000 0.192 318 D C 2.005 178.450 176.300 0.242 0.000 0.993 318 D CA 1.618 55.889 54.000 0.452 0.000 0.828 318 D CB 0.186 41.265 40.800 0.465 0.000 0.968 318 D HN 0.106 nan 8.370 nan 0.000 0.448 319 V N -0.510 119.483 119.914 0.132 0.000 2.370 319 V HA -0.278 3.842 4.120 0.001 0.000 0.252 319 V C 1.812 177.835 176.094 -0.119 0.000 1.068 319 V CA 1.815 64.073 62.300 -0.069 0.000 1.061 319 V CB -0.622 31.082 31.823 -0.198 0.000 0.656 319 V HN 0.284 nan 8.190 nan 0.000 0.455 320 F N -0.537 119.466 119.950 0.089 0.000 2.206 320 F HA -0.040 4.487 4.527 0.001 0.000 0.298 320 F C 2.282 178.132 175.800 0.083 0.000 1.090 320 F CA 1.883 59.983 58.000 0.168 0.000 1.323 320 F CB -0.475 38.599 39.000 0.124 0.000 1.028 320 F HN 0.045 nan 8.300 nan 0.000 0.492 321 V N -0.158 119.796 119.914 0.065 0.000 2.379 321 V HA -0.219 3.902 4.120 0.001 0.000 0.245 321 V C 2.413 178.523 176.094 0.027 0.000 1.044 321 V CA 1.521 63.787 62.300 -0.057 0.000 1.036 321 V CB -0.628 30.961 31.823 -0.390 0.000 0.664 321 V HN 0.208 nan 8.190 nan 0.000 0.453 322 R N 0.187 120.628 120.500 -0.098 0.000 2.094 322 R HA -0.243 4.097 4.340 0.001 0.000 0.239 322 R C 2.490 178.635 176.300 -0.259 0.000 1.137 322 R CA 2.244 58.093 56.100 -0.419 0.000 0.943 322 R CB -0.292 29.683 30.300 -0.542 0.000 0.850 322 R HN 0.451 nan 8.270 nan 0.000 0.433 323 K N -0.834 119.419 120.400 -0.246 0.000 2.116 323 K HA -0.072 4.248 4.320 0.001 0.000 0.203 323 K C 1.147 177.456 176.600 -0.485 0.000 1.052 323 K CA 1.189 57.223 56.287 -0.422 0.000 0.952 323 K CB 0.204 32.332 32.500 -0.621 0.000 0.729 323 K HN 0.055 nan 8.250 nan 0.000 0.446 324 F N 0.028 119.963 119.950 -0.025 0.000 2.706 324 F HA 0.253 4.781 4.527 0.001 0.000 0.308 324 F C 0.165 175.958 175.800 -0.010 0.000 1.095 324 F CA -0.207 57.793 58.000 0.001 0.000 1.244 324 F CB 0.916 39.944 39.000 0.047 0.000 1.063 324 F HN -0.120 nan 8.300 nan 0.000 0.582 325 Q N -0.021 119.853 119.800 0.124 0.000 2.903 325 Q HA 0.186 4.526 4.340 0.001 0.000 0.342 325 Q C -2.195 173.845 176.000 0.068 0.000 0.808 325 Q CA -1.291 54.556 55.803 0.074 0.000 1.004 325 Q CB 0.974 29.733 28.738 0.036 0.000 1.470 325 Q HN 0.034 nan 8.270 nan 0.000 0.387 326 P HA -0.253 nan 4.420 nan 0.000 0.216 326 P C 1.342 178.694 177.300 0.086 0.000 1.150 326 P CA 1.332 64.451 63.100 0.032 0.000 0.837 326 P CB 0.244 31.933 31.700 -0.019 0.000 0.786 327 E N 0.496 120.735 120.200 0.065 0.000 2.268 327 E HA -0.168 4.183 4.350 0.001 0.000 0.195 327 E C 1.637 178.288 176.600 0.086 0.000 0.995 327 E CA 1.168 57.606 56.400 0.064 0.000 0.836 327 E CB -0.543 29.182 29.700 0.041 0.000 0.763 327 E HN 0.288 nan 8.360 nan 0.000 0.491 328 R N -1.004 119.558 120.500 0.104 0.000 2.290 328 R HA 0.072 4.413 4.340 0.001 0.000 0.197 328 R C 1.878 178.295 176.300 0.195 0.000 0.913 328 R CA 0.236 56.406 56.100 0.117 0.000 1.040 328 R CB -0.244 30.101 30.300 0.074 0.000 0.992 328 R HN 0.109 nan 8.270 nan 0.000 0.500 329 Y N 2.601 122.960 120.300 0.099 0.000 2.114 329 Y HA -0.322 4.229 4.550 0.001 0.000 0.282 329 Y C 2.302 178.336 175.900 0.222 0.000 1.165 329 Y CA 1.779 59.984 58.100 0.176 0.000 1.148 329 Y CB -0.028 38.501 38.460 0.115 0.000 0.972 329 Y HN -0.145 nan 8.280 nan 0.000 0.504 330 K N -0.367 120.118 120.400 0.141 0.000 1.985 330 K HA -0.223 4.098 4.320 0.001 0.000 0.210 330 K C 2.096 178.688 176.600 -0.013 0.000 1.047 330 K CA 1.612 57.914 56.287 0.026 0.000 0.932 330 K CB -0.660 31.886 32.500 0.076 0.000 0.716 330 K HN 0.328 nan 8.250 nan 0.000 0.439 331 L N 0.693 121.942 121.223 0.043 0.000 1.978 331 L HA -0.228 4.112 4.340 0.001 0.000 0.218 331 L C 2.052 178.946 176.870 0.041 0.000 1.075 331 L CA 2.276 57.138 54.840 0.037 0.000 0.767 331 L CB -0.959 41.136 42.059 0.060 0.000 0.890 331 L HN 0.504 nan 8.230 nan 0.000 0.434 332 W N 0.904 122.142 121.300 -0.103 0.000 2.301 332 W HA -0.305 4.355 4.660 0.001 0.000 0.325 332 W C 2.594 179.013 176.519 -0.167 0.000 1.250 332 W CA 2.696 59.969 57.345 -0.119 0.000 1.261 332 W CB -0.408 28.991 29.460 -0.101 0.000 1.157 332 W HN 0.078 nan 8.180 nan 0.000 0.473 333 K N -0.360 119.863 120.400 -0.295 0.000 2.218 333 K HA -0.200 4.120 4.320 0.001 0.000 0.205 333 K C 2.083 178.452 176.600 -0.384 0.000 1.046 333 K CA 1.468 57.442 56.287 -0.521 0.000 0.933 333 K CB -0.581 31.655 32.500 -0.439 0.000 0.728 333 K HN 0.286 nan 8.250 nan 0.000 0.454 334 A N 0.089 122.762 122.820 -0.246 0.000 2.067 334 A HA 0.094 4.414 4.320 0.001 0.000 0.217 334 A C 1.504 178.977 177.584 -0.185 0.000 1.156 334 A CA 1.211 53.145 52.037 -0.173 0.000 0.683 334 A CB -0.180 18.760 19.000 -0.100 0.000 0.808 334 A HN 0.424 nan 8.150 nan 0.000 0.455 335 G N -2.133 106.526 108.800 -0.235 0.000 2.131 335 G HA2 -0.191 3.770 3.960 0.001 0.000 0.223 335 G HA3 -0.191 3.770 3.960 0.001 0.000 0.223 335 G C 0.501 175.335 174.900 -0.109 0.000 0.990 335 G CA 0.589 45.567 45.100 -0.204 0.000 0.671 335 G HN 0.538 nan 8.290 nan 0.000 0.521 336 K N -0.195 120.160 120.400 -0.075 0.000 2.414 336 K HA 0.276 4.597 4.320 0.001 0.000 0.204 336 K C 0.140 176.740 176.600 -0.001 0.000 1.026 336 K CA 0.112 56.378 56.287 -0.035 0.000 1.108 336 K CB 0.780 33.261 32.500 -0.030 0.000 0.855 336 K HN 0.498 nan 8.250 nan 0.000 0.517 337 D N 1.838 122.257 120.400 0.032 0.000 2.393 337 D HA 0.119 4.760 4.640 0.001 0.000 0.232 337 D C -0.298 176.028 176.300 0.044 0.000 1.192 337 D CA -0.031 54.015 54.000 0.077 0.000 0.882 337 D CB 0.060 40.981 40.800 0.202 0.000 1.038 337 D HN 0.092 nan 8.370 nan 0.000 0.499 338 N N 2.904 121.609 118.700 0.009 0.000 2.458 338 N HA 0.037 4.777 4.740 0.001 0.000 0.274 338 N C -0.353 175.136 175.510 -0.035 0.000 1.242 338 N CA -0.188 52.853 53.050 -0.015 0.000 0.904 338 N CB 0.692 39.167 38.487 -0.020 0.000 1.206 338 N HN 0.299 nan 8.380 nan 0.000 0.510 339 T N 0.971 115.502 114.554 -0.038 0.000 2.905 339 T HA 0.019 4.369 4.350 0.001 0.000 0.299 339 T C 0.710 175.345 174.700 -0.108 0.000 1.024 339 T CA 0.316 62.373 62.100 -0.071 0.000 1.151 339 T CB 1.248 70.064 68.868 -0.086 0.000 0.987 339 T HN -0.141 nan 8.240 nan 0.000 0.535 340 V N 5.158 125.000 119.914 -0.119 0.000 2.427 340 V HA 0.336 4.456 4.120 0.001 0.000 0.286 340 V C 0.566 176.527 176.094 -0.222 0.000 1.034 340 V CA -0.789 61.417 62.300 -0.156 0.000 0.893 340 V CB 1.301 33.051 31.823 -0.121 0.000 0.982 340 V HN 0.737 nan 8.190 nan 0.000 0.452 341 I N 3.912 124.283 120.570 -0.332 0.000 2.416 341 I HA 0.190 4.361 4.170 0.001 0.000 0.288 341 I C 0.011 175.844 176.117 -0.474 0.000 1.051 341 I CA 0.010 61.026 61.300 -0.473 0.000 1.375 341 I CB 0.796 38.341 38.000 -0.758 0.000 1.407 341 I HN 0.569 nan 8.210 nan 0.000 0.516 342 D N 6.081 126.288 120.400 -0.322 0.000 2.443 342 D HA 0.112 4.753 4.640 0.001 0.000 0.221 342 D C 1.021 177.251 176.300 -0.117 0.000 1.097 342 D CA -0.262 53.613 54.000 -0.208 0.000 0.865 342 D CB 0.537 41.282 40.800 -0.092 0.000 1.034 342 D HN 0.378 nan 8.370 nan 0.000 0.511 343 H N 1.899 121.000 119.070 0.051 0.000 2.561 343 H HA -0.059 4.498 4.556 0.001 0.000 0.278 343 H C 1.609 177.024 175.328 0.146 0.000 1.014 343 H CA 1.439 57.579 56.048 0.152 0.000 1.211 343 H CB -0.004 29.841 29.762 0.138 0.000 1.365 343 H HN 0.484 nan 8.280 nan 0.000 0.594 344 T N -2.148 112.515 114.554 0.182 0.000 3.044 344 T HA 0.070 4.421 4.350 0.001 0.000 0.250 344 T C 0.860 175.728 174.700 0.279 0.000 1.081 344 T CA -0.293 61.891 62.100 0.140 0.000 1.040 344 T CB -0.174 68.719 68.868 0.042 0.000 0.962 344 T HN -0.146 nan 8.240 nan 0.000 0.506 345 L N 3.405 124.748 121.223 0.200 0.000 2.453 345 L HA 0.397 4.737 4.340 0.001 0.000 0.272 345 L C -2.205 174.700 176.870 0.058 0.000 1.182 345 L CA -2.023 52.894 54.840 0.128 0.000 0.858 345 L CB 0.369 42.459 42.059 0.052 0.000 1.120 345 L HN 0.081 nan 8.230 nan 0.000 0.474 346 P HA 0.082 nan 4.420 nan 0.000 0.274 346 P C -0.385 176.837 177.300 -0.130 0.000 1.237 346 P CA -0.551 62.401 63.100 -0.246 0.000 0.793 346 P CB 0.413 32.056 31.700 -0.095 0.000 0.977 347 T N 3.084 117.560 114.554 -0.130 0.000 2.928 347 T HA 0.068 4.418 4.350 0.001 0.000 0.305 347 T C -1.250 173.443 174.700 -0.012 0.000 1.035 347 T CA -1.243 60.841 62.100 -0.027 0.000 1.145 347 T CB -0.368 68.503 68.868 0.005 0.000 0.963 347 T HN 0.276 nan 8.240 nan 0.000 0.545 348 P HA -0.157 nan 4.420 nan 0.000 0.218 348 P C 0.888 178.201 177.300 0.022 0.000 1.150 348 P CA 1.316 64.423 63.100 0.012 0.000 0.841 348 P CB 0.149 31.857 31.700 0.014 0.000 0.784 349 E N -0.666 119.547 120.200 0.022 0.000 2.472 349 E HA -0.028 4.322 4.350 0.001 0.000 0.200 349 E C 1.907 178.563 176.600 0.093 0.000 1.046 349 E CA 0.957 57.379 56.400 0.037 0.000 0.871 349 E CB -0.778 28.936 29.700 0.024 0.000 0.806 349 E HN 0.271 nan 8.360 nan 0.000 0.533 350 A N 0.345 123.229 122.820 0.106 0.000 2.251 350 A HA 0.311 4.632 4.320 0.001 0.000 0.209 350 A C 2.138 179.830 177.584 0.180 0.000 1.187 350 A CA 0.726 52.895 52.037 0.219 0.000 0.823 350 A CB -0.188 18.871 19.000 0.098 0.000 0.846 350 A HN 0.261 nan 8.150 nan 0.000 0.486 351 A N 1.434 124.301 122.820 0.077 0.000 1.940 351 A HA -0.208 4.113 4.320 0.001 0.000 0.219 351 A C 1.920 179.509 177.584 0.009 0.000 1.176 351 A CA 1.699 53.761 52.037 0.041 0.000 0.631 351 A CB -0.555 18.455 19.000 0.017 0.000 0.814 351 A HN 0.787 nan 8.150 nan 0.000 0.446 352 E N -1.004 119.155 120.200 -0.068 0.000 2.085 352 E HA -0.210 4.141 4.350 0.001 0.000 0.194 352 E C 1.090 177.575 176.600 -0.192 0.000 0.994 352 E CA 1.425 57.706 56.400 -0.198 0.000 0.801 352 E CB -0.615 28.855 29.700 -0.384 0.000 0.743 352 E HN 0.568 nan 8.360 nan 0.000 0.453 353 F N 1.138 121.115 119.950 0.044 0.000 2.754 353 F HA 0.279 4.806 4.527 0.001 0.000 0.303 353 F C 0.477 176.310 175.800 0.056 0.000 1.196 353 F CA 0.291 58.335 58.000 0.074 0.000 1.416 353 F CB -0.109 38.967 39.000 0.127 0.000 1.092 353 F HN -0.058 nan 8.300 nan 0.000 0.541 354 L N 0.000 121.316 121.223 0.155 0.000 2.949 354 L HA 0.000 4.341 4.340 0.001 0.000 0.249 354 L CA 0.000 54.906 54.840 0.110 0.000 0.813 354 L CB 0.000 42.114 42.059 0.092 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502