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 2oq7_1_A 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 0.000 176.839 176.870 -0.052 0.000 1.165 8 L CA 0.000 nan 54.840 nan 0.000 0.813 8 L CB 0.000 nan 42.059 nan 0.000 0.961 9 N N 0.081 118.750 118.700 -0.052 0.000 2.686 9 N HA -0.119 4.625 4.740 0.006 0.000 0.261 9 N C -1.389 174.084 175.510 -0.062 0.000 1.001 9 N CA 0.976 53.986 53.050 -0.067 0.000 0.764 9 N CB -0.439 37.985 38.487 -0.104 0.000 0.898 9 N HN 0.685 nan 8.380 nan 0.000 0.544 10 P HA -0.100 nan 4.420 nan 0.000 0.218 10 P C 1.274 178.569 177.300 -0.009 0.000 1.149 10 P CA 1.568 64.656 63.100 -0.020 0.000 0.817 10 P CB -0.120 31.574 31.700 -0.010 0.000 0.785 11 S N -0.627 115.064 115.700 -0.013 0.000 2.522 11 S HA 0.211 4.684 4.470 0.006 0.000 0.227 11 S C 1.356 175.955 174.600 -0.002 0.000 0.986 11 S CA 0.441 58.638 58.200 -0.006 0.000 0.929 11 S CB -1.148 62.042 63.200 -0.015 0.000 0.769 11 S HN 0.248 nan 8.310 nan 0.000 0.529 12 A N 0.687 123.494 122.820 -0.022 0.000 2.869 12 A HA -0.172 4.152 4.320 0.006 0.000 0.280 12 A C 0.459 178.035 177.584 -0.014 0.000 1.458 12 A CA 0.677 52.697 52.037 -0.029 0.000 0.776 12 A CB -2.065 16.945 19.000 0.016 0.000 1.028 12 A HN 0.545 nan 8.150 nan 0.000 0.547 13 R N -0.727 119.758 120.500 -0.025 0.000 2.528 13 R HA 0.528 4.872 4.340 0.006 0.000 0.271 13 R C 0.502 176.792 176.300 -0.016 0.000 1.056 13 R CA -0.596 55.494 56.100 -0.017 0.000 1.117 13 R CB 0.503 30.787 30.300 -0.027 0.000 1.085 13 R HN 0.543 nan 8.270 nan 0.000 0.530 14 I N 3.333 123.905 120.570 0.003 0.000 2.587 14 I HA -0.035 4.139 4.170 0.006 0.000 0.284 14 I C 0.740 176.835 176.117 -0.035 0.000 1.134 14 I CA 0.845 62.150 61.300 0.009 0.000 1.410 14 I CB 0.249 38.260 38.000 0.017 0.000 1.392 14 I HN 0.252 nan 8.210 nan 0.000 0.545 15 M N 5.407 124.984 119.600 -0.038 0.000 2.423 15 M HA 0.388 4.871 4.480 0.006 0.000 0.335 15 M C -0.246 175.903 176.300 -0.252 0.000 1.177 15 M CA -0.370 54.811 55.300 -0.197 0.000 1.038 15 M CB 1.875 34.319 32.600 -0.260 0.000 1.641 15 M HN 0.463 nan 8.290 nan 0.000 0.455 16 T N 2.147 116.452 114.554 -0.415 0.000 2.856 16 T HA 0.712 5.066 4.350 0.006 0.000 0.283 16 T C -1.105 173.272 174.700 -0.538 0.000 1.008 16 T CA -0.380 61.542 62.100 -0.297 0.000 0.997 16 T CB 0.795 69.595 68.868 -0.113 0.000 0.992 16 T HN 0.298 nan 8.240 nan 0.000 0.454 17 F N 1.284 121.253 119.950 0.031 0.000 2.563 17 F HA 0.521 5.052 4.527 0.006 0.000 0.316 17 F C -0.717 175.034 175.800 -0.081 0.000 1.076 17 F CA -1.065 57.029 58.000 0.156 0.000 0.921 17 F CB 1.648 40.839 39.000 0.319 0.000 1.209 17 F HN 0.507 nan 8.300 nan 0.000 0.462 18 Y N 2.420 122.855 120.300 0.225 0.000 2.658 18 Y HA 0.334 4.888 4.550 0.006 0.000 0.362 18 Y C -2.293 173.622 175.900 0.026 0.000 1.017 18 Y CA -2.627 55.505 58.100 0.052 0.000 1.134 18 Y CB -0.093 38.377 38.460 0.017 0.000 1.144 18 Y HN 0.250 nan 8.280 nan 0.000 0.655 19 P HA 0.095 nan 4.420 nan 0.000 0.271 19 P C 0.336 177.551 177.300 -0.141 0.000 1.216 19 P CA -0.094 62.955 63.100 -0.087 0.000 0.776 19 P CB 1.270 32.688 31.700 -0.469 0.000 0.881 20 T N -0.680 113.839 114.554 -0.058 0.000 2.766 20 T HA 0.096 4.450 4.350 0.006 0.000 0.295 20 T C 1.269 175.928 174.700 -0.067 0.000 1.024 20 T CA -0.497 61.568 62.100 -0.058 0.000 1.018 20 T CB 0.308 69.171 68.868 -0.008 0.000 1.002 20 T HN 0.260 nan 8.240 nan 0.000 0.532 21 M N 1.264 120.843 119.600 -0.035 0.000 2.213 21 M HA 0.058 4.541 4.480 0.006 0.000 0.263 21 M C 2.463 178.810 176.300 0.078 0.000 1.062 21 M CA 2.269 57.590 55.300 0.036 0.000 1.105 21 M CB -1.379 31.255 32.600 0.057 0.000 1.385 21 M HN 0.955 nan 8.290 nan 0.000 0.417 22 E N 0.188 120.417 120.200 0.049 0.000 2.047 22 E HA -0.215 4.139 4.350 0.006 0.000 0.191 22 E C 1.807 178.443 176.600 0.061 0.000 0.987 22 E CA 1.845 58.276 56.400 0.053 0.000 0.799 22 E CB -1.126 28.597 29.700 0.039 0.000 0.752 22 E HN 0.825 nan 8.360 nan 0.000 0.449 23 E N -1.116 119.115 120.200 0.052 0.000 2.150 23 E HA 0.001 4.355 4.350 0.006 0.000 0.193 23 E C 1.892 178.522 176.600 0.049 0.000 0.985 23 E CA 0.875 57.320 56.400 0.075 0.000 0.814 23 E CB -0.190 29.554 29.700 0.073 0.000 0.752 23 E HN 0.519 nan 8.360 nan 0.000 0.466 24 F N 1.772 121.580 119.950 -0.236 0.000 2.113 24 F HA -0.184 4.346 4.527 0.006 0.000 0.297 24 F C 2.759 178.535 175.800 -0.040 0.000 1.103 24 F CA 1.847 59.620 58.000 -0.379 0.000 1.248 24 F CB -0.721 37.951 39.000 -0.547 0.000 0.999 24 F HN -0.103 nan 8.300 nan 0.000 0.475 25 R N 0.320 120.834 120.500 0.023 0.000 2.159 25 R HA -0.246 4.098 4.340 0.006 0.000 0.252 25 R C 1.198 177.498 176.300 0.001 0.000 1.144 25 R CA 1.941 58.051 56.100 0.017 0.000 0.961 25 R CB -2.128 28.207 30.300 0.059 0.000 0.877 25 R HN 0.427 nan 8.270 nan 0.000 0.444 26 N N -0.426 118.286 118.700 0.021 0.000 2.485 26 N HA 0.189 4.933 4.740 0.006 0.000 0.243 26 N C 0.144 175.626 175.510 -0.048 0.000 0.987 26 N CA -0.883 52.163 53.050 -0.006 0.000 0.940 26 N CB 0.599 39.097 38.487 0.017 0.000 1.122 26 N HN 0.256 nan 8.380 nan 0.000 0.509 27 F N 3.566 123.299 119.950 -0.362 0.000 2.060 27 F HA -0.059 4.471 4.527 0.006 0.000 0.295 27 F C 2.020 177.486 175.800 -0.556 0.000 1.120 27 F CA 1.366 58.931 58.000 -0.725 0.000 1.205 27 F CB -0.402 37.928 39.000 -1.117 0.000 0.986 27 F HN 0.451 nan 8.300 nan 0.000 0.470 28 S N 0.398 115.800 115.700 -0.497 0.000 2.392 28 S HA -0.285 4.188 4.470 0.006 0.000 0.232 28 S C 2.094 176.517 174.600 -0.295 0.000 1.041 28 S CA 1.654 59.587 58.200 -0.446 0.000 1.026 28 S CB -0.520 62.567 63.200 -0.188 0.000 0.845 28 S HN 0.412 nan 8.310 nan 0.000 0.465 29 R N -0.692 119.723 120.500 -0.142 0.000 2.090 29 R HA -0.057 4.287 4.340 0.006 0.000 0.228 29 R C 2.115 178.434 176.300 0.031 0.000 1.110 29 R CA 1.092 57.222 56.100 0.051 0.000 0.973 29 R CB -0.314 30.066 30.300 0.132 0.000 0.869 29 R HN 0.464 nan 8.270 nan 0.000 0.440 30 Y N 0.464 120.648 120.300 -0.194 0.000 2.314 30 Y HA -0.118 4.436 4.550 0.006 0.000 0.293 30 Y C 1.796 177.515 175.900 -0.302 0.000 1.129 30 Y CA 1.033 59.020 58.100 -0.188 0.000 1.201 30 Y CB 0.167 38.606 38.460 -0.035 0.000 0.999 30 Y HN 0.030 nan 8.280 nan 0.000 0.541 31 I N 0.032 120.336 120.570 -0.442 0.000 2.179 31 I HA -0.302 3.872 4.170 0.006 0.000 0.242 31 I C 2.653 178.600 176.117 -0.283 0.000 1.088 31 I CA 1.514 62.556 61.300 -0.429 0.000 1.357 31 I CB -1.984 35.651 38.000 -0.609 0.000 1.051 31 I HN 0.269 nan 8.210 nan 0.000 0.409 32 A N 0.361 123.053 122.820 -0.213 0.000 1.917 32 A HA -0.308 4.015 4.320 0.006 0.000 0.219 32 A C 2.397 179.835 177.584 -0.244 0.000 1.182 32 A CA 1.938 53.924 52.037 -0.085 0.000 0.633 32 A CB -1.291 17.795 19.000 0.143 0.000 0.819 32 A HN 0.495 nan 8.150 nan 0.000 0.448 33 Y N 1.527 121.375 120.300 -0.753 0.000 2.081 33 Y HA -0.263 4.290 4.550 0.006 0.000 0.280 33 Y C 2.112 177.543 175.900 -0.781 0.000 1.163 33 Y CA 2.116 59.481 58.100 -1.226 0.000 1.135 33 Y CB -0.463 37.026 38.460 -1.618 0.000 0.970 33 Y HN 0.446 nan 8.280 nan 0.000 0.498 34 I N -1.930 117.990 120.570 -1.083 0.000 2.493 34 I HA -0.143 4.031 4.170 0.006 0.000 0.254 34 I C 1.842 177.674 176.117 -0.474 0.000 1.160 34 I CA 1.725 62.370 61.300 -1.091 0.000 1.445 34 I CB -0.609 36.693 38.000 -1.163 0.000 1.086 34 I HN 0.229 nan 8.210 nan 0.000 0.433 35 E N 1.843 121.870 120.200 -0.289 0.000 2.152 35 E HA -0.156 4.198 4.350 0.006 0.000 0.192 35 E C 2.415 178.956 176.600 -0.099 0.000 0.983 35 E CA 1.532 57.876 56.400 -0.093 0.000 0.818 35 E CB -0.081 29.507 29.700 -0.185 0.000 0.758 35 E HN 0.733 nan 8.360 nan 0.000 0.467 36 S N 0.810 116.376 115.700 -0.223 0.000 2.469 36 S HA -0.138 4.336 4.470 0.006 0.000 0.238 36 S C 1.678 176.179 174.600 -0.164 0.000 0.998 36 S CA 0.803 58.916 58.200 -0.145 0.000 0.957 36 S CB 0.033 63.175 63.200 -0.096 0.000 0.764 36 S HN 0.115 nan 8.310 nan 0.000 0.514 37 Q N 0.343 119.977 119.800 -0.277 0.000 2.319 37 Q HA 0.315 4.659 4.340 0.006 0.000 0.202 37 Q C 1.358 177.327 176.000 -0.052 0.000 0.896 37 Q CA 0.613 56.319 55.803 -0.161 0.000 0.942 37 Q CB 0.315 28.938 28.738 -0.193 0.000 1.083 37 Q HN 0.790 nan 8.270 nan 0.000 0.510 38 G N 0.582 109.360 108.800 -0.037 0.000 2.141 38 G HA2 -0.336 3.628 3.960 0.006 0.000 0.231 38 G HA3 -0.336 3.628 3.960 0.006 0.000 0.231 38 G C 1.013 175.770 174.900 -0.240 0.000 0.984 38 G CA 0.555 45.582 45.100 -0.123 0.000 0.660 38 G HN 0.454 nan 8.290 nan 0.000 0.525 39 A N 0.867 123.634 122.820 -0.088 0.000 1.908 39 A HA -0.077 4.247 4.320 0.006 0.000 0.218 39 A C 2.067 179.347 177.584 -0.505 0.000 1.181 39 A CA 2.309 54.303 52.037 -0.071 0.000 0.627 39 A CB -0.815 18.295 19.000 0.183 0.000 0.818 39 A HN 1.318 nan 8.150 nan 0.000 0.445 40 H N -0.651 117.843 119.070 -0.959 0.000 2.489 40 H HA -0.014 4.546 4.556 0.006 0.000 0.293 40 H C 1.790 176.738 175.328 -0.633 0.000 1.066 40 H CA 1.280 56.389 56.048 -1.564 0.000 1.305 40 H CB -0.482 28.664 29.762 -1.027 0.000 1.386 40 H HN 0.525 nan 8.280 nan 0.000 0.551 41 R N 0.677 120.674 120.500 -0.838 0.000 2.115 41 R HA 0.041 4.385 4.340 0.006 0.000 0.230 41 R C 2.545 178.729 176.300 -0.194 0.000 1.111 41 R CA 1.047 56.873 56.100 -0.457 0.000 0.976 41 R CB -0.136 29.917 30.300 -0.412 0.000 0.870 41 R HN 0.414 nan 8.270 nan 0.000 0.445 42 A N -0.018 122.706 122.820 -0.160 0.000 2.066 42 A HA 0.068 4.392 4.320 0.006 0.000 0.218 42 A C 1.772 179.404 177.584 0.080 0.000 1.157 42 A CA 1.395 53.427 52.037 -0.009 0.000 0.670 42 A CB -0.299 18.710 19.000 0.016 0.000 0.804 42 A HN 0.481 nan 8.150 nan 0.000 0.453 43 G N -2.697 106.147 108.800 0.073 0.000 2.241 43 G HA2 -0.133 3.831 3.960 0.006 0.000 0.244 43 G HA3 -0.133 3.831 3.960 0.006 0.000 0.244 43 G C -0.024 175.116 174.900 0.400 0.000 0.998 43 G CA 0.552 45.792 45.100 0.234 0.000 0.621 43 G HN 1.375 nan 8.290 nan 0.000 0.519 44 L N 0.028 121.463 121.223 0.354 0.000 2.482 44 L HA 0.889 5.233 4.340 0.006 0.000 0.263 44 L C -0.571 176.453 176.870 0.258 0.000 0.957 44 L CA -0.174 54.792 54.840 0.210 0.000 0.836 44 L CB 1.811 43.908 42.059 0.064 0.000 1.324 44 L HN 1.329 nan 8.230 nan 0.000 0.406 45 A N 3.931 126.889 122.820 0.230 0.000 2.475 45 A HA 0.726 5.050 4.320 0.006 0.000 0.301 45 A C -1.496 176.154 177.584 0.109 0.000 1.059 45 A CA -0.735 51.459 52.037 0.262 0.000 0.710 45 A CB 1.628 20.963 19.000 0.559 0.000 1.288 45 A HN 0.659 nan 8.150 nan 0.000 0.408 46 K N 1.624 122.080 120.400 0.094 0.000 2.185 46 K HA 0.616 4.940 4.320 0.006 0.000 0.269 46 K C -1.485 175.215 176.600 0.166 0.000 0.987 46 K CA -0.344 55.967 56.287 0.039 0.000 0.865 46 K CB 1.235 33.689 32.500 -0.077 0.000 1.090 46 K HN 0.428 nan 8.250 nan 0.000 0.450 47 V N 4.969 124.991 119.914 0.179 0.000 2.378 47 V HA 0.209 4.333 4.120 0.006 0.000 0.288 47 V C -0.386 175.685 176.094 -0.037 0.000 1.016 47 V CA -1.020 61.358 62.300 0.131 0.000 0.840 47 V CB 1.468 33.388 31.823 0.162 0.000 0.994 47 V HN 0.522 nan 8.190 nan 0.000 0.431 48 V N 8.646 128.391 119.914 -0.281 0.000 2.389 48 V HA 0.266 4.390 4.120 0.006 0.000 0.264 48 V C -1.572 174.292 176.094 -0.383 0.000 1.049 48 V CA -1.341 60.749 62.300 -0.350 0.000 0.932 48 V CB 1.084 32.500 31.823 -0.678 0.000 1.011 48 V HN 0.713 nan 8.190 nan 0.000 0.475 49 P HA 0.259 nan 4.420 nan 0.000 0.273 49 P C -2.633 174.316 177.300 -0.585 0.000 1.250 49 P CA -1.591 60.979 63.100 -0.885 0.000 0.793 49 P CB -0.090 31.131 31.700 -0.797 0.000 1.011 50 P HA 0.101 nan 4.420 nan 0.000 0.269 50 P C 0.793 178.030 177.300 -0.104 0.000 1.209 50 P CA -0.064 62.849 63.100 -0.312 0.000 0.776 50 P CB 0.657 32.174 31.700 -0.306 0.000 0.876 51 K N 1.997 122.378 120.400 -0.031 0.000 2.089 51 K HA -0.214 4.110 4.320 0.006 0.000 0.210 51 K C 1.535 178.160 176.600 0.042 0.000 1.048 51 K CA 2.015 58.313 56.287 0.018 0.000 0.926 51 K CB -0.478 32.032 32.500 0.017 0.000 0.714 51 K HN 0.515 nan 8.250 nan 0.000 0.448 52 E N -1.767 118.460 120.200 0.045 0.000 2.511 52 E HA -0.047 4.307 4.350 0.006 0.000 0.196 52 E C -0.297 176.361 176.600 0.097 0.000 1.066 52 E CA 0.167 56.600 56.400 0.056 0.000 0.871 52 E CB -0.103 29.628 29.700 0.052 0.000 0.863 52 E HN 0.315 nan 8.360 nan 0.000 0.520 53 W N 1.384 122.642 121.300 -0.070 0.000 2.361 53 W HA 0.511 5.175 4.660 0.006 0.000 0.309 53 W C -0.442 176.066 176.519 -0.018 0.000 1.122 53 W CA -0.480 56.842 57.345 -0.038 0.000 1.208 53 W CB 0.478 29.881 29.460 -0.093 0.000 1.246 53 W HN -0.217 nan 8.180 nan 0.000 0.490 54 K N 6.285 126.210 120.400 -0.792 0.000 2.468 54 K HA 0.466 4.790 4.320 0.006 0.000 0.252 54 K C -2.658 173.231 176.600 -1.184 0.000 0.932 54 K CA -1.145 54.653 56.287 -0.814 0.000 0.794 54 K CB 1.369 33.652 32.500 -0.361 0.000 1.241 54 K HN 0.426 nan 8.250 nan 0.000 0.428 55 P HA 0.116 nan 4.420 nan 0.000 0.245 55 P C -0.234 176.772 177.300 -0.491 0.000 1.203 55 P CA 0.318 62.873 63.100 -0.910 0.000 0.792 55 P CB 0.490 31.398 31.700 -1.319 0.000 0.997 56 R N -1.055 119.184 120.500 -0.435 0.000 2.561 56 R HA 0.580 4.924 4.340 0.006 0.000 0.266 56 R C 0.640 176.692 176.300 -0.412 0.000 1.091 56 R CA -0.258 55.598 56.100 -0.406 0.000 0.927 56 R CB 1.117 31.084 30.300 -0.554 0.000 1.240 56 R HN -0.200 nan 8.270 nan 0.000 0.449 57 A N 2.231 124.865 122.820 -0.310 0.000 1.851 57 A HA -0.028 4.296 4.320 0.006 0.000 0.216 57 A C 0.524 177.945 177.584 -0.270 0.000 1.195 57 A CA 1.828 53.722 52.037 -0.239 0.000 0.622 57 A CB -0.336 18.563 19.000 -0.168 0.000 0.831 57 A HN 0.771 nan 8.150 nan 0.000 0.444 58 S N -3.895 111.614 115.700 -0.318 0.000 2.588 58 S HA 0.620 5.093 4.470 0.006 0.000 0.275 58 S C -0.486 173.869 174.600 -0.410 0.000 1.130 58 S CA -0.530 57.480 58.200 -0.315 0.000 0.855 58 S CB 0.667 63.780 63.200 -0.144 0.000 1.116 58 S HN 0.259 nan 8.310 nan 0.000 0.472 59 Y N 0.290 120.546 120.300 -0.073 0.000 2.571 59 Y HA 0.274 4.827 4.550 0.006 0.000 0.275 59 Y C 0.958 176.788 175.900 -0.117 0.000 1.179 59 Y CA -0.541 57.500 58.100 -0.099 0.000 1.242 59 Y CB 0.051 38.381 38.460 -0.216 0.000 1.126 59 Y HN 0.591 nan 8.280 nan 0.000 0.524 60 D N 0.488 120.890 120.400 0.003 0.000 2.310 60 D HA -0.128 4.515 4.640 0.006 0.000 0.212 60 D C 0.912 177.214 176.300 0.003 0.000 0.965 60 D CA 1.289 55.285 54.000 -0.008 0.000 0.879 60 D CB -0.120 40.666 40.800 -0.023 0.000 0.921 60 D HN 0.590 nan 8.370 nan 0.000 0.510 61 D N -0.342 120.066 120.400 0.012 0.000 2.424 61 D HA 0.011 4.654 4.640 0.006 0.000 0.220 61 D C 1.412 177.735 176.300 0.038 0.000 1.150 61 D CA -0.183 53.824 54.000 0.013 0.000 0.831 61 D CB -0.748 40.048 40.800 -0.006 0.000 0.981 61 D HN 0.387 nan 8.370 nan 0.000 0.500 62 I N -4.950 115.662 120.570 0.069 0.000 4.025 62 I HA 0.334 4.507 4.170 0.006 0.000 0.336 62 I C 1.237 177.389 176.117 0.058 0.000 1.390 62 I CA 0.171 61.528 61.300 0.095 0.000 1.099 62 I CB 0.006 38.128 38.000 0.203 0.000 1.049 62 I HN -0.134 nan 8.210 nan 0.000 0.394 63 D N 1.399 121.821 120.400 0.037 0.000 2.265 63 D HA -0.228 4.416 4.640 0.006 0.000 0.208 63 D C 1.446 177.741 176.300 -0.008 0.000 0.977 63 D CA 1.765 55.774 54.000 0.014 0.000 0.871 63 D CB -0.353 40.450 40.800 0.006 0.000 0.925 63 D HN 0.513 nan 8.370 nan 0.000 0.485 64 D N -1.217 119.180 120.400 -0.005 0.000 2.398 64 D HA 0.181 4.824 4.640 0.006 0.000 0.210 64 D C 0.701 176.988 176.300 -0.021 0.000 1.094 64 D CA -0.354 53.638 54.000 -0.013 0.000 0.839 64 D CB 0.314 41.111 40.800 -0.006 0.000 0.963 64 D HN 0.466 nan 8.370 nan 0.000 0.506 65 L N 1.822 123.028 121.223 -0.028 0.000 2.499 65 L HA 0.039 4.383 4.340 0.006 0.000 0.273 65 L C -0.225 176.595 176.870 -0.084 0.000 1.195 65 L CA -0.137 54.681 54.840 -0.037 0.000 0.882 65 L CB 0.738 42.790 42.059 -0.012 0.000 1.133 65 L HN -0.306 nan 8.230 nan 0.000 0.483 66 V N 6.859 126.739 119.914 -0.055 0.000 2.530 66 V HA 0.121 4.245 4.120 0.006 0.000 0.282 66 V C 0.474 176.516 176.094 -0.087 0.000 1.048 66 V CA -0.127 62.136 62.300 -0.062 0.000 0.997 66 V CB 1.192 32.996 31.823 -0.032 0.000 0.987 66 V HN 0.555 nan 8.190 nan 0.000 0.477 67 I N 7.613 128.116 120.570 -0.112 0.000 2.282 67 I HA 0.233 4.406 4.170 0.006 0.000 0.290 67 I C -1.505 174.573 176.117 -0.065 0.000 1.090 67 I CA -1.537 59.694 61.300 -0.114 0.000 1.231 67 I CB 1.325 39.222 38.000 -0.172 0.000 1.434 67 I HN 0.491 nan 8.210 nan 0.000 0.487 68 P HA -0.122 nan 4.420 nan 0.000 0.218 68 P C 0.336 177.618 177.300 -0.031 0.000 1.148 68 P CA 0.832 63.910 63.100 -0.037 0.000 0.822 68 P CB 0.364 32.042 31.700 -0.035 0.000 0.784 69 A N -1.518 121.274 122.820 -0.048 0.000 3.317 69 A HA 0.463 4.787 4.320 0.006 0.000 0.307 69 A C -2.723 174.842 177.584 -0.031 0.000 1.003 69 A CA -1.282 50.735 52.037 -0.035 0.000 0.882 69 A CB -0.031 18.942 19.000 -0.046 0.000 1.136 69 A HN -0.028 nan 8.150 nan 0.000 0.488 70 P HA 0.277 nan 4.420 nan 0.000 0.269 70 P C -0.423 176.915 177.300 0.064 0.000 1.209 70 P CA 0.091 63.220 63.100 0.049 0.000 0.776 70 P CB 0.772 32.545 31.700 0.120 0.000 0.876 71 I N 2.368 122.994 120.570 0.094 0.000 2.382 71 I HA 0.274 4.448 4.170 0.006 0.000 0.286 71 I C 0.512 176.704 176.117 0.126 0.000 1.002 71 I CA -0.681 60.677 61.300 0.097 0.000 1.135 71 I CB 0.931 38.986 38.000 0.092 0.000 1.288 71 I HN 0.415 nan 8.210 nan 0.000 0.448 72 Q N 5.776 125.634 119.800 0.097 0.000 2.296 72 Q HA 0.191 4.535 4.340 0.006 0.000 0.262 72 Q C -0.709 175.346 176.000 0.092 0.000 0.981 72 Q CA -0.204 55.652 55.803 0.088 0.000 0.905 72 Q CB 0.854 29.638 28.738 0.076 0.000 1.186 72 Q HN 0.498 nan 8.270 nan 0.000 0.399 73 Q N 4.164 124.012 119.800 0.079 0.000 2.430 73 Q HA 0.292 4.636 4.340 0.006 0.000 0.245 73 Q C -1.064 174.965 176.000 0.048 0.000 1.021 73 Q CA -0.333 55.510 55.803 0.067 0.000 0.867 73 Q CB 1.013 29.772 28.738 0.036 0.000 1.210 73 Q HN 0.568 nan 8.270 nan 0.000 0.487 74 L N 3.004 124.281 121.223 0.090 0.000 2.281 74 L HA 0.299 4.643 4.340 0.006 0.000 0.285 74 L C -0.582 176.363 176.870 0.124 0.000 1.074 74 L CA -0.430 54.466 54.840 0.093 0.000 0.817 74 L CB 1.053 43.175 42.059 0.106 0.000 1.168 74 L HN 0.292 nan 8.230 nan 0.000 0.434 75 V N 2.472 122.414 119.914 0.047 0.000 2.448 75 V HA 0.427 4.550 4.120 0.006 0.000 0.295 75 V C 0.096 176.251 176.094 0.102 0.000 1.025 75 V CA -0.551 61.778 62.300 0.048 0.000 0.859 75 V CB 1.720 33.451 31.823 -0.153 0.000 0.988 75 V HN 0.736 nan 8.190 nan 0.000 0.431 76 T N 3.253 117.947 114.554 0.233 0.000 2.823 76 T HA 0.860 5.213 4.350 0.006 0.000 0.279 76 T C -0.059 174.853 174.700 0.353 0.000 0.998 76 T CA 0.503 62.746 62.100 0.239 0.000 0.994 76 T CB 1.165 70.158 68.868 0.207 0.000 0.960 76 T HN 1.431 nan 8.240 nan 0.000 0.448 77 G N 3.022 112.018 108.800 0.327 0.000 2.341 77 G HA2 0.483 4.447 3.960 0.006 0.000 0.293 77 G HA3 0.483 4.447 3.960 0.006 0.000 0.293 77 G C -1.982 172.926 174.900 0.015 0.000 1.298 77 G CA -0.360 44.817 45.100 0.129 0.000 0.868 77 G HN 0.996 nan 8.290 nan 0.000 0.540 78 Q N -1.884 117.685 119.800 -0.385 0.000 2.575 78 Q HA 0.575 4.919 4.340 0.006 0.000 0.290 78 Q C 0.084 175.818 176.000 -0.444 0.000 0.963 78 Q CA -0.162 55.491 55.803 -0.250 0.000 0.783 78 Q CB 1.475 30.158 28.738 -0.093 0.000 1.467 78 Q HN 2.512 nan 8.270 nan 0.000 0.402 79 S N -0.865 114.688 115.700 -0.245 0.000 3.631 79 S HA -0.198 4.275 4.470 0.006 0.000 0.366 79 S C 0.985 175.369 174.600 -0.360 0.000 0.993 79 S CA 1.723 59.786 58.200 -0.228 0.000 1.167 79 S CB -2.357 60.724 63.200 -0.197 0.000 0.909 79 S HN 2.505 nan 8.310 nan 0.000 0.478 80 G N -0.543 108.022 108.800 -0.392 0.000 2.176 80 G HA2 -0.247 3.717 3.960 0.006 0.000 0.253 80 G HA3 -0.247 3.717 3.960 0.006 0.000 0.253 80 G C -0.043 174.565 174.900 -0.486 0.000 0.979 80 G CA 0.275 45.176 45.100 -0.333 0.000 0.641 80 G HN 1.362 nan 8.290 nan 0.000 0.530 81 L N 0.056 120.761 121.223 -0.864 0.000 2.325 81 L HA 0.813 5.157 4.340 0.006 0.000 0.281 81 L C -0.515 175.957 176.870 -0.664 0.000 1.004 81 L CA -0.951 53.564 54.840 -0.542 0.000 0.823 81 L CB 1.222 42.904 42.059 -0.628 0.000 1.236 81 L HN 0.049 nan 8.230 nan 0.000 0.415 82 F N -0.028 120.125 119.950 0.338 0.000 2.613 82 F HA 0.569 5.099 4.527 0.005 0.000 0.310 82 F C 0.060 175.981 175.800 0.201 0.000 1.085 82 F CA -0.715 57.426 58.000 0.234 0.000 0.945 82 F CB 2.503 41.581 39.000 0.130 0.000 1.298 82 F HN 0.162 nan 8.300 nan 0.000 0.455 83 T N 1.091 115.844 114.554 0.331 0.000 2.829 83 T HA 0.365 4.718 4.350 0.006 0.000 0.280 83 T C -1.131 173.630 174.700 0.102 0.000 0.999 83 T CA -0.730 61.432 62.100 0.104 0.000 0.983 83 T CB 1.780 70.666 68.868 0.030 0.000 0.968 83 T HN 0.584 nan 8.240 nan 0.000 0.446 84 Q N 2.093 121.872 119.800 -0.035 0.000 2.271 84 Q HA 0.469 4.812 4.340 0.006 0.000 0.258 84 Q C -1.685 174.216 176.000 -0.166 0.000 0.936 84 Q CA -0.636 55.162 55.803 -0.008 0.000 0.909 84 Q CB 0.783 29.525 28.738 0.006 0.000 1.253 84 Q HN 0.652 nan 8.270 nan 0.000 0.440 85 Y N 2.228 122.556 120.300 0.047 0.000 2.393 85 Y HA 0.389 4.942 4.550 0.006 0.000 0.341 85 Y C -0.357 175.569 175.900 0.043 0.000 0.988 85 Y CA -0.970 57.156 58.100 0.045 0.000 1.078 85 Y CB 1.724 40.208 38.460 0.041 0.000 1.203 85 Y HN 0.617 nan 8.280 nan 0.000 0.453 86 N N 3.522 122.325 118.700 0.171 0.000 2.419 86 N HA 0.447 5.190 4.740 0.006 0.000 0.277 86 N C -1.097 174.481 175.510 0.114 0.000 1.006 86 N CA -0.334 52.787 53.050 0.119 0.000 0.923 86 N CB 1.136 39.671 38.487 0.081 0.000 1.140 86 N HN 0.515 nan 8.380 nan 0.000 0.488 87 I N 1.322 121.950 120.570 0.097 0.000 2.355 87 I HA 0.210 4.383 4.170 0.006 0.000 0.288 87 I C 0.528 176.683 176.117 0.064 0.000 0.999 87 I CA -0.722 60.624 61.300 0.076 0.000 1.163 87 I CB 1.458 39.500 38.000 0.069 0.000 1.316 87 I HN 0.253 nan 8.210 nan 0.000 0.454 88 Q N 6.184 126.015 119.800 0.051 0.000 2.297 88 Q HA 0.145 4.489 4.340 0.006 0.000 0.267 88 Q C -0.676 175.348 176.000 0.040 0.000 1.006 88 Q CA -0.156 55.671 55.803 0.040 0.000 0.896 88 Q CB 0.814 29.568 28.738 0.028 0.000 1.186 88 Q HN 0.386 nan 8.270 nan 0.000 0.392 89 K N 1.699 122.125 120.400 0.043 0.000 2.177 89 K HA 0.350 4.674 4.320 0.006 0.000 0.238 89 K C -0.428 176.192 176.600 0.033 0.000 1.015 89 K CA -0.674 55.639 56.287 0.042 0.000 0.922 89 K CB 0.897 33.428 32.500 0.053 0.000 1.127 89 K HN 0.276 nan 8.250 nan 0.000 0.469 90 K N 0.431 120.849 120.400 0.030 0.000 2.202 90 K HA 0.376 4.700 4.320 0.006 0.000 0.264 90 K C 0.225 176.839 176.600 0.022 0.000 1.010 90 K CA -0.361 55.940 56.287 0.022 0.000 0.940 90 K CB 0.805 33.317 32.500 0.020 0.000 0.983 90 K HN 0.750 nan 8.250 nan 0.000 0.475 91 A N 1.603 124.431 122.820 0.012 0.000 2.547 91 A HA 0.356 4.680 4.320 0.006 0.000 0.233 91 A C 0.261 177.851 177.584 0.011 0.000 1.067 91 A CA 0.477 52.517 52.037 0.005 0.000 0.763 91 A CB -0.138 18.860 19.000 -0.003 0.000 1.007 91 A HN 0.827 nan 8.150 nan 0.000 0.506 92 M N 1.263 120.867 119.600 0.006 0.000 2.414 92 M HA 0.383 4.867 4.480 0.006 0.000 0.287 92 M C 0.009 176.304 176.300 -0.008 0.000 1.181 92 M CA -0.352 54.960 55.300 0.020 0.000 0.933 92 M CB 2.138 34.781 32.600 0.071 0.000 1.732 92 M HN 0.968 nan 8.290 nan 0.000 0.486 93 T N 0.072 114.620 114.554 -0.010 0.000 2.816 93 T HA 0.340 4.694 4.350 0.006 0.000 0.282 93 T C 0.961 175.627 174.700 -0.057 0.000 0.993 93 T CA -0.847 61.227 62.100 -0.044 0.000 0.994 93 T CB 1.043 69.893 68.868 -0.031 0.000 1.025 93 T HN 0.494 nan 8.240 nan 0.000 0.529 94 V N 0.958 120.785 119.914 -0.146 0.000 2.490 94 V HA -0.111 4.012 4.120 0.006 0.000 0.250 94 V C 3.004 179.097 176.094 -0.002 0.000 1.061 94 V CA 1.851 64.045 62.300 -0.177 0.000 1.064 94 V CB -0.996 30.629 31.823 -0.331 0.000 0.670 94 V HN 0.879 nan 8.190 nan 0.000 0.461 95 R N 0.216 120.705 120.500 -0.019 0.000 2.073 95 R HA -0.203 4.140 4.340 0.006 0.000 0.234 95 R C 2.309 178.591 176.300 -0.031 0.000 1.134 95 R CA 2.101 58.187 56.100 -0.024 0.000 0.952 95 R CB -0.202 30.085 30.300 -0.021 0.000 0.850 95 R HN 0.633 nan 8.270 nan 0.000 0.433 96 E N -0.462 119.733 120.200 -0.008 0.000 2.085 96 E HA -0.225 4.129 4.350 0.006 0.000 0.194 96 E C 1.785 178.378 176.600 -0.011 0.000 0.994 96 E CA 1.430 57.825 56.400 -0.008 0.000 0.801 96 E CB -0.278 29.428 29.700 0.011 0.000 0.743 96 E HN 0.283 nan 8.360 nan 0.000 0.453 97 F N 1.833 121.727 119.950 -0.094 0.000 2.069 97 F HA -0.214 4.316 4.527 0.005 0.000 0.298 97 F C 2.531 178.247 175.800 -0.139 0.000 1.113 97 F CA 1.854 59.810 58.000 -0.074 0.000 1.214 97 F CB -0.037 38.945 39.000 -0.030 0.000 0.978 97 F HN -0.211 nan 8.300 nan 0.000 0.474 98 R N 0.631 121.033 120.500 -0.163 0.000 2.120 98 R HA -0.145 4.198 4.340 0.006 0.000 0.234 98 R C 2.438 178.503 176.300 -0.391 0.000 1.123 98 R CA 1.864 57.581 56.100 -0.639 0.000 0.975 98 R CB -0.402 29.384 30.300 -0.856 0.000 0.866 98 R HN 0.303 nan 8.270 nan 0.000 0.446 99 K N 0.977 121.240 120.400 -0.227 0.000 2.026 99 K HA -0.086 4.238 4.320 0.006 0.000 0.208 99 K C 1.951 178.483 176.600 -0.114 0.000 1.048 99 K CA 1.730 57.936 56.287 -0.136 0.000 0.929 99 K CB -0.856 31.595 32.500 -0.081 0.000 0.713 99 K HN 0.303 nan 8.250 nan 0.000 0.439 100 I N 0.679 121.154 120.570 -0.158 0.000 2.252 100 I HA -0.184 3.989 4.170 0.006 0.000 0.245 100 I C 3.010 179.058 176.117 -0.115 0.000 1.102 100 I CA 1.077 62.311 61.300 -0.111 0.000 1.385 100 I CB -0.204 37.651 38.000 -0.241 0.000 1.064 100 I HN 0.394 nan 8.210 nan 0.000 0.414 101 A N 0.788 123.420 122.820 -0.314 0.000 1.933 101 A HA -0.190 4.134 4.320 0.006 0.000 0.218 101 A C 1.917 179.538 177.584 0.063 0.000 1.175 101 A CA 1.915 53.867 52.037 -0.141 0.000 0.628 101 A CB -0.492 18.456 19.000 -0.087 0.000 0.814 101 A HN 0.418 nan 8.150 nan 0.000 0.444 102 N N -0.005 118.693 118.700 -0.003 0.000 2.353 102 N HA 0.032 4.775 4.740 0.006 0.000 0.185 102 N C 0.647 176.187 175.510 0.049 0.000 1.098 102 N CA 0.718 53.795 53.050 0.044 0.000 0.872 102 N CB -0.035 38.450 38.487 -0.004 0.000 0.970 102 N HN 0.578 nan 8.380 nan 0.000 0.467 103 S N 0.042 115.776 115.700 0.057 0.000 2.589 103 S HA 0.108 4.582 4.470 0.006 0.000 0.265 103 S C 0.903 175.531 174.600 0.048 0.000 1.342 103 S CA -0.427 57.801 58.200 0.047 0.000 1.005 103 S CB 1.256 64.492 63.200 0.060 0.000 0.909 103 S HN -0.011 nan 8.310 nan 0.000 0.555 104 D N 0.653 121.059 120.400 0.009 0.000 2.182 104 D HA -0.121 4.523 4.640 0.006 0.000 0.201 104 D C 1.705 177.981 176.300 -0.040 0.000 0.986 104 D CA 1.278 55.271 54.000 -0.011 0.000 0.847 104 D CB -0.137 40.648 40.800 -0.024 0.000 0.942 104 D HN 0.731 nan 8.370 nan 0.000 0.467 105 K N -0.563 119.776 120.400 -0.102 0.000 2.057 105 K HA -0.128 4.195 4.320 0.006 0.000 0.206 105 K C 1.372 177.803 176.600 -0.283 0.000 1.050 105 K CA 1.022 57.145 56.287 -0.274 0.000 0.935 105 K CB 0.049 32.245 32.500 -0.508 0.000 0.715 105 K HN 0.215 nan 8.250 nan 0.000 0.439 106 Y N 0.060 120.402 120.300 0.070 0.000 2.444 106 Y HA 0.117 4.671 4.550 0.006 0.000 0.249 106 Y C 1.059 177.085 175.900 0.210 0.000 1.134 106 Y CA -0.865 57.314 58.100 0.131 0.000 1.261 106 Y CB 0.176 38.671 38.460 0.059 0.000 1.143 106 Y HN 0.169 nan 8.280 nan 0.000 0.523 107 C N 0.699 120.146 119.300 0.245 0.000 2.705 107 C HA 0.321 4.785 4.460 0.006 0.000 0.382 107 C C 1.018 176.048 174.990 0.066 0.000 1.322 107 C CA -0.817 58.313 59.018 0.187 0.000 2.290 107 C CB 0.021 27.821 27.740 0.100 0.000 2.650 107 C HN 0.320 nan 8.230 nan 0.000 0.695 108 T N 4.142 118.692 114.554 -0.007 0.000 2.902 108 T HA 0.328 4.682 4.350 0.006 0.000 0.301 108 T C -1.744 172.721 174.700 -0.392 0.000 1.012 108 T CA -0.048 61.822 62.100 -0.384 0.000 1.151 108 T CB -0.201 68.616 68.868 -0.086 0.000 0.946 108 T HN 0.781 nan 8.240 nan 0.000 0.542 109 P HA 0.282 nan 4.420 nan 0.000 0.270 109 P C 0.104 177.333 177.300 -0.119 0.000 1.223 109 P CA -0.469 62.444 63.100 -0.311 0.000 0.785 109 P CB 0.370 31.866 31.700 -0.340 0.000 0.923 110 R N 1.438 121.897 120.500 -0.068 0.000 2.489 110 R HA 0.368 4.711 4.340 0.006 0.000 0.287 110 R C -0.025 176.294 176.300 0.032 0.000 1.053 110 R CA 0.272 56.339 56.100 -0.055 0.000 1.036 110 R CB -1.062 29.199 30.300 -0.065 0.000 0.966 110 R HN 0.792 nan 8.270 nan 0.000 0.432 111 Y N -2.439 117.813 120.300 -0.080 0.000 2.609 111 Y HA 0.690 5.244 4.550 0.006 0.000 0.336 111 Y C 0.956 176.849 175.900 -0.011 0.000 1.129 111 Y CA -0.490 57.577 58.100 -0.055 0.000 1.040 111 Y CB 1.068 39.479 38.460 -0.082 0.000 1.310 111 Y HN 0.591 nan 8.280 nan 0.000 0.460 112 S N 1.154 116.910 115.700 0.093 0.000 2.297 112 S HA 0.223 4.696 4.470 0.006 0.000 0.200 112 S C 0.466 175.185 174.600 0.197 0.000 1.011 112 S CA 0.780 59.010 58.200 0.050 0.000 0.938 112 S CB -0.466 62.772 63.200 0.063 0.000 0.924 112 S HN 0.630 nan 8.310 nan 0.000 0.504 113 E N 0.087 120.445 120.200 0.264 0.000 2.280 113 E HA 0.413 4.767 4.350 0.006 0.000 0.264 113 E C 0.478 177.306 176.600 0.380 0.000 1.064 113 E CA -0.429 56.153 56.400 0.303 0.000 0.900 113 E CB 0.961 30.785 29.700 0.207 0.000 1.123 113 E HN 0.475 nan 8.360 nan 0.000 0.418 114 F N 0.999 121.089 119.950 0.233 0.000 2.216 114 F HA -0.190 4.341 4.527 0.006 0.000 0.300 114 F C 1.982 177.840 175.800 0.097 0.000 1.085 114 F CA 1.984 60.057 58.000 0.122 0.000 1.326 114 F CB -0.070 39.027 39.000 0.161 0.000 1.027 114 F HN 0.424 nan 8.300 nan 0.000 0.497 115 E N 0.087 120.255 120.200 -0.054 0.000 2.150 115 E HA -0.245 4.109 4.350 0.006 0.000 0.193 115 E C 2.063 178.576 176.600 -0.146 0.000 0.985 115 E CA 1.148 57.464 56.400 -0.140 0.000 0.814 115 E CB -0.546 29.214 29.700 0.100 0.000 0.752 115 E HN 0.750 nan 8.360 nan 0.000 0.466 116 E N -0.171 119.996 120.200 -0.055 0.000 2.051 116 E HA -0.203 4.151 4.350 0.006 0.000 0.192 116 E C 2.219 178.740 176.600 -0.132 0.000 0.991 116 E CA 1.337 57.722 56.400 -0.024 0.000 0.799 116 E CB -0.179 29.573 29.700 0.086 0.000 0.748 116 E HN 0.266 nan 8.360 nan 0.000 0.449 117 L N 1.570 122.588 121.223 -0.343 0.000 2.046 117 L HA -0.179 4.164 4.340 0.006 0.000 0.208 117 L C 2.293 179.003 176.870 -0.267 0.000 1.077 117 L CA 2.109 56.648 54.840 -0.502 0.000 0.747 117 L CB -0.461 40.923 42.059 -1.125 0.000 0.896 117 L HN 0.205 nan 8.230 nan 0.000 0.432 118 E N -0.555 119.399 120.200 -0.410 0.000 2.058 118 E HA -0.315 4.038 4.350 0.006 0.000 0.194 118 E C 2.417 179.066 176.600 0.082 0.000 0.997 118 E CA 1.297 57.602 56.400 -0.159 0.000 0.801 118 E CB -0.178 29.314 29.700 -0.346 0.000 0.746 118 E HN 0.458 nan 8.360 nan 0.000 0.450 119 R N 0.534 121.062 120.500 0.046 0.000 2.094 119 R HA -0.194 4.150 4.340 0.006 0.000 0.239 119 R C 2.332 178.682 176.300 0.082 0.000 1.137 119 R CA 2.277 58.440 56.100 0.105 0.000 0.943 119 R CB -0.035 30.298 30.300 0.056 0.000 0.850 119 R HN 0.070 nan 8.270 nan 0.000 0.433 120 K N -0.990 119.438 120.400 0.047 0.000 2.147 120 K HA -0.224 4.100 4.320 0.006 0.000 0.205 120 K C 1.964 178.607 176.600 0.071 0.000 1.049 120 K CA 1.633 57.969 56.287 0.081 0.000 0.936 120 K CB -0.314 32.234 32.500 0.080 0.000 0.722 120 K HN 0.290 nan 8.250 nan 0.000 0.446 121 Y N -0.238 119.963 120.300 -0.165 0.000 2.163 121 Y HA -0.231 4.323 4.550 0.006 0.000 0.288 121 Y C 1.536 177.006 175.900 -0.717 0.000 1.136 121 Y CA 1.451 59.158 58.100 -0.654 0.000 1.147 121 Y CB -0.315 37.277 38.460 -1.447 0.000 0.987 121 Y HN 0.072 nan 8.280 nan 0.000 0.509 122 W N 0.892 121.956 121.300 -0.394 0.000 2.467 122 W HA -0.001 4.663 4.660 0.006 0.000 0.275 122 W C 2.533 178.844 176.519 -0.346 0.000 1.239 122 W CA 1.105 58.202 57.345 -0.414 0.000 1.266 122 W CB -0.076 29.315 29.460 -0.115 0.000 1.112 122 W HN -0.026 nan 8.180 nan 0.000 0.576 123 K N 0.322 120.686 120.400 -0.059 0.000 2.116 123 K HA -0.077 4.247 4.320 0.006 0.000 0.203 123 K C 1.188 177.686 176.600 -0.169 0.000 1.052 123 K CA 1.268 57.536 56.287 -0.032 0.000 0.952 123 K CB -0.116 32.417 32.500 0.055 0.000 0.729 123 K HN 0.009 nan 8.250 nan 0.000 0.446 124 N N 0.825 119.366 118.700 -0.265 0.000 2.203 124 N HA -0.031 4.712 4.740 0.006 0.000 0.207 124 N C 1.179 176.341 175.510 -0.581 0.000 1.130 124 N CA 0.029 52.923 53.050 -0.260 0.000 0.861 124 N CB 0.514 39.037 38.487 0.060 0.000 1.005 124 N HN 0.096 nan 8.380 nan 0.000 0.507 125 L N 1.816 122.521 121.223 -0.864 0.000 2.043 125 L HA -0.155 4.189 4.340 0.006 0.000 0.212 125 L C 2.179 178.599 176.870 -0.750 0.000 1.075 125 L CA 1.909 56.133 54.840 -1.027 0.000 0.752 125 L CB -1.139 40.083 42.059 -1.396 0.000 0.891 125 L HN 0.220 nan 8.230 nan 0.000 0.432 126 T N -3.802 110.263 114.554 -0.815 0.000 3.129 126 T HA 0.105 4.458 4.350 0.006 0.000 0.251 126 T C 0.351 174.837 174.700 -0.356 0.000 1.117 126 T CA -0.332 61.442 62.100 -0.543 0.000 1.034 126 T CB -0.514 68.086 68.868 -0.446 0.000 0.968 126 T HN 0.001 nan 8.240 nan 0.000 0.526 127 F N 1.573 121.448 119.950 -0.124 0.000 2.470 127 F HA 0.573 5.103 4.527 0.005 0.000 0.329 127 F C 0.813 176.578 175.800 -0.057 0.000 1.072 127 F CA -2.459 55.500 58.000 -0.069 0.000 0.989 127 F CB 0.260 39.229 39.000 -0.053 0.000 1.193 127 F HN -0.039 nan 8.300 nan 0.000 0.481 128 N N 1.435 120.246 118.700 0.185 0.000 2.642 128 N HA -0.149 4.594 4.740 0.006 0.000 0.269 128 N C -2.748 172.838 175.510 0.125 0.000 1.073 128 N CA -0.254 52.865 53.050 0.114 0.000 0.748 128 N CB -0.787 37.759 38.487 0.099 0.000 0.894 128 N HN 0.187 nan 8.380 nan 0.000 0.548 129 P HA 0.098 nan 4.420 nan 0.000 0.260 129 P C -2.232 175.165 177.300 0.162 0.000 1.185 129 P CA -0.394 62.761 63.100 0.092 0.000 0.763 129 P CB 0.210 31.962 31.700 0.086 0.000 0.776 130 P HA 0.328 nan 4.420 nan 0.000 0.279 130 P C -0.464 176.814 177.300 -0.037 0.000 1.276 130 P CA -0.343 62.758 63.100 0.002 0.000 0.801 130 P CB 1.139 32.807 31.700 -0.053 0.000 1.127 131 I N 0.349 120.849 120.570 -0.117 0.000 2.378 131 I HA 0.251 4.425 4.170 0.006 0.000 0.291 131 I C -0.387 175.946 176.117 0.359 0.000 0.992 131 I CA -0.901 60.443 61.300 0.073 0.000 1.154 131 I CB 1.143 39.137 38.000 -0.009 0.000 1.315 131 I HN 0.248 nan 8.210 nan 0.000 0.448 132 Y N 4.502 124.926 120.300 0.207 0.000 2.342 132 Y HA 0.468 5.022 4.550 0.006 0.000 0.338 132 Y C 0.755 176.737 175.900 0.137 0.000 0.965 132 Y CA -1.904 56.328 58.100 0.220 0.000 1.159 132 Y CB 1.745 40.282 38.460 0.128 0.000 1.157 132 Y HN 0.622 nan 8.280 nan 0.000 0.486 133 G N 5.187 114.025 108.800 0.063 0.000 3.003 133 G HA2 0.414 4.378 3.960 0.006 0.000 0.266 133 G HA3 0.414 4.378 3.960 0.006 0.000 0.266 133 G C -0.092 174.590 174.900 -0.363 0.000 0.755 133 G CA 0.112 45.062 45.100 -0.251 0.000 2.061 133 G HN 0.784 nan 8.290 nan 0.000 0.599 134 A N 1.563 124.102 122.820 -0.468 0.000 2.295 134 A HA 0.605 4.929 4.320 0.006 0.000 0.318 134 A C 0.574 177.727 177.584 -0.718 0.000 1.134 134 A CA -0.421 51.199 52.037 -0.696 0.000 0.827 134 A CB 0.523 19.171 19.000 -0.586 0.000 1.136 134 A HN 0.519 nan 8.150 nan 0.000 0.493 135 D N -0.269 119.407 120.400 -1.207 0.000 2.746 135 D HA -0.123 4.521 4.640 0.006 0.000 0.236 135 D C -0.420 175.214 176.300 -1.109 0.000 1.129 135 D CA 1.102 54.170 54.000 -1.553 0.000 0.691 135 D CB -1.955 38.191 40.800 -1.090 0.000 1.077 135 D HN 0.303 nan 8.370 nan 0.000 0.432 136 V N 1.151 120.615 119.914 -0.750 0.000 2.432 136 V HA 0.143 4.267 4.120 0.006 0.000 0.275 136 V C 0.884 176.915 176.094 -0.104 0.000 1.043 136 V CA -0.813 61.303 62.300 -0.306 0.000 0.925 136 V CB 1.386 33.139 31.823 -0.116 0.000 0.985 136 V HN 0.133 nan 8.190 nan 0.000 0.466 137 N N 4.510 123.226 118.700 0.027 0.000 2.416 137 N HA 0.471 5.215 4.740 0.006 0.000 0.265 137 N C 0.352 175.913 175.510 0.085 0.000 1.195 137 N CA 0.622 53.754 53.050 0.138 0.000 0.943 137 N CB 1.403 39.960 38.487 0.117 0.000 1.115 137 N HN 1.028 nan 8.380 nan 0.000 0.481 138 G N -0.109 108.749 108.800 0.097 0.000 2.324 138 G HA2 0.267 4.231 3.960 0.006 0.000 0.293 138 G HA3 0.267 4.231 3.960 0.006 0.000 0.293 138 G C -1.567 173.396 174.900 0.105 0.000 1.297 138 G CA -0.606 44.545 45.100 0.085 0.000 0.853 138 G HN 0.425 nan 8.290 nan 0.000 0.535 139 T N -0.895 113.731 114.554 0.120 0.000 2.900 139 T HA 0.595 4.949 4.350 0.006 0.000 0.303 139 T C 0.134 174.936 174.700 0.170 0.000 1.142 139 T CA -0.563 61.649 62.100 0.187 0.000 1.007 139 T CB 1.441 70.420 68.868 0.185 0.000 1.156 139 T HN 0.619 nan 8.240 nan 0.000 0.490 140 L N 2.613 123.948 121.223 0.187 0.000 2.808 140 L HA 0.389 4.733 4.340 0.006 0.000 0.246 140 L C -0.403 176.540 176.870 0.123 0.000 1.153 140 L CA -0.427 54.440 54.840 0.045 0.000 0.956 140 L CB 0.036 41.917 42.059 -0.296 0.000 1.270 140 L HN 0.604 nan 8.230 nan 0.000 0.528 141 Y N 2.098 122.484 120.300 0.143 0.000 2.442 141 Y HA 0.234 4.788 4.550 0.006 0.000 0.330 141 Y C 1.267 177.184 175.900 0.028 0.000 1.129 141 Y CA -0.199 57.965 58.100 0.107 0.000 1.365 141 Y CB 0.271 38.810 38.460 0.132 0.000 1.233 141 Y HN 0.168 nan 8.280 nan 0.000 0.529 142 E N 2.169 122.408 120.200 0.066 0.000 2.398 142 E HA 0.318 4.672 4.350 0.006 0.000 0.263 142 E C 1.377 178.017 176.600 0.065 0.000 1.046 142 E CA 0.055 56.458 56.400 0.005 0.000 0.908 142 E CB 0.055 29.703 29.700 -0.086 0.000 0.963 142 E HN 0.776 nan 8.360 nan 0.000 0.431 143 K N 0.195 120.598 120.400 0.005 0.000 2.127 143 K HA -0.228 4.096 4.320 0.006 0.000 0.208 143 K C 1.652 178.381 176.600 0.215 0.000 1.047 143 K CA 2.481 58.810 56.287 0.070 0.000 0.927 143 K CB -0.934 31.572 32.500 0.009 0.000 0.716 143 K HN 0.828 nan 8.250 nan 0.000 0.450 144 H N -1.240 117.856 119.070 0.045 0.000 2.526 144 H HA 0.238 4.797 4.556 0.006 0.000 0.274 144 H C -0.295 175.077 175.328 0.072 0.000 0.999 144 H CA -0.581 55.494 56.048 0.044 0.000 1.157 144 H CB 0.555 30.332 29.762 0.024 0.000 1.407 144 H HN 0.156 nan 8.280 nan 0.000 0.568 145 V N 2.585 122.633 119.914 0.224 0.000 2.405 145 V HA -0.065 4.058 4.120 0.006 0.000 0.264 145 V C 0.571 176.816 176.094 0.253 0.000 1.048 145 V CA 0.282 62.732 62.300 0.249 0.000 0.966 145 V CB 1.064 33.069 31.823 0.302 0.000 1.015 145 V HN 0.443 nan 8.190 nan 0.000 0.477 146 D N 2.864 123.399 120.400 0.225 0.000 2.301 146 D HA 0.027 4.671 4.640 0.006 0.000 0.206 146 D C 0.443 176.832 176.300 0.150 0.000 0.979 146 D CA 0.431 54.517 54.000 0.144 0.000 0.874 146 D CB 0.645 41.503 40.800 0.097 0.000 0.968 146 D HN 0.624 nan 8.370 nan 0.000 0.510 147 E N 0.223 120.598 120.200 0.291 0.000 2.152 147 E HA 0.114 4.468 4.350 0.006 0.000 0.285 147 E C -0.543 176.210 176.600 0.256 0.000 1.043 147 E CA -0.416 56.113 56.400 0.215 0.000 0.839 147 E CB 0.214 30.067 29.700 0.256 0.000 1.069 147 E HN 0.020 nan 8.360 nan 0.000 0.399 148 W N 1.413 122.457 121.300 -0.427 0.000 4.849 148 W HA -0.261 4.403 4.660 0.006 0.000 0.358 148 W C 0.026 176.395 176.519 -0.250 0.000 1.331 148 W CA 0.223 57.227 57.345 -0.567 0.000 0.844 148 W CB -1.750 27.119 29.460 -0.985 0.000 2.434 148 W HN 0.469 nan 8.180 nan 0.000 1.458 149 N N 1.743 120.359 118.700 -0.140 0.000 2.405 149 N HA 0.128 4.872 4.740 0.006 0.000 0.260 149 N C 1.165 176.286 175.510 -0.649 0.000 1.152 149 N CA 0.292 53.045 53.050 -0.495 0.000 0.948 149 N CB 0.258 38.634 38.487 -0.184 0.000 1.111 149 N HN 0.265 nan 8.380 nan 0.000 0.485 150 I N 2.252 122.326 120.570 -0.826 0.000 2.423 150 I HA -0.191 3.983 4.170 0.006 0.000 0.254 150 I C 2.045 177.961 176.117 -0.335 0.000 1.151 150 I CA 0.985 62.011 61.300 -0.456 0.000 1.421 150 I CB -0.101 37.784 38.000 -0.192 0.000 1.079 150 I HN 0.601 nan 8.210 nan 0.000 0.431 151 G N 1.408 110.009 108.800 -0.333 0.000 2.509 151 G HA2 -0.141 3.822 3.960 0.006 0.000 0.218 151 G HA3 -0.141 3.822 3.960 0.006 0.000 0.218 151 G C 0.847 175.637 174.900 -0.184 0.000 1.124 151 G CA 0.057 45.043 45.100 -0.189 0.000 0.776 151 G HN 0.525 nan 8.290 nan 0.000 0.547 152 R N -0.475 119.874 120.500 -0.252 0.000 3.107 152 R HA 0.294 4.637 4.340 0.006 0.000 0.224 152 R C -0.011 176.098 176.300 -0.317 0.000 1.734 152 R CA -0.453 55.514 56.100 -0.221 0.000 1.303 152 R CB -0.650 29.567 30.300 -0.138 0.000 1.570 152 R HN 0.087 nan 8.270 nan 0.000 0.606 153 L N 0.460 121.427 121.223 -0.426 0.000 2.313 153 L HA -0.018 4.326 4.340 0.006 0.000 0.214 153 L C 0.372 177.019 176.870 -0.371 0.000 1.119 153 L CA 0.155 54.601 54.840 -0.657 0.000 0.809 153 L CB -0.040 41.436 42.059 -0.972 0.000 0.933 153 L HN 0.482 nan 8.230 nan 0.000 0.449 154 R N -0.059 120.308 120.500 -0.222 0.000 3.261 154 R HA -0.120 4.224 4.340 0.006 0.000 0.257 154 R C 0.282 176.536 176.300 -0.078 0.000 1.014 154 R CA 0.718 56.746 56.100 -0.120 0.000 0.681 154 R CB -3.333 26.905 30.300 -0.103 0.000 1.155 154 R HN 0.714 nan 8.270 nan 0.000 0.424 155 T N -2.803 111.711 114.554 -0.066 0.000 2.937 155 T HA 0.727 5.080 4.350 0.006 0.000 0.283 155 T C 1.765 176.493 174.700 0.046 0.000 1.012 155 T CA -0.641 61.452 62.100 -0.012 0.000 0.997 155 T CB 1.353 70.230 68.868 0.015 0.000 1.136 155 T HN 0.575 nan 8.240 nan 0.000 0.551 156 I N -0.664 119.960 120.570 0.089 0.000 2.916 156 I HA 0.080 4.253 4.170 0.006 0.000 0.267 156 I C 1.936 178.251 176.117 0.330 0.000 1.263 156 I CA 0.702 62.139 61.300 0.228 0.000 1.471 156 I CB -0.577 37.585 38.000 0.270 0.000 1.089 156 I HN 0.435 nan 8.210 nan 0.000 0.468 157 L N 2.284 123.594 121.223 0.144 0.000 2.189 157 L HA -0.226 4.117 4.340 0.006 0.000 0.214 157 L C 1.658 178.616 176.870 0.146 0.000 1.097 157 L CA 1.867 56.770 54.840 0.106 0.000 0.764 157 L CB -1.004 40.998 42.059 -0.094 0.000 0.900 157 L HN 0.253 nan 8.230 nan 0.000 0.436 158 D N -0.756 119.698 120.400 0.090 0.000 2.311 158 D HA -0.213 4.431 4.640 0.006 0.000 0.212 158 D C 2.221 178.550 176.300 0.048 0.000 0.972 158 D CA 1.099 55.126 54.000 0.046 0.000 0.887 158 D CB -0.224 40.585 40.800 0.015 0.000 0.915 158 D HN 0.469 nan 8.370 nan 0.000 0.497 159 L N 0.013 121.282 121.223 0.077 0.000 2.141 159 L HA -0.157 4.186 4.340 0.006 0.000 0.209 159 L C 1.888 178.714 176.870 -0.074 0.000 1.094 159 L CA 0.722 55.533 54.840 -0.048 0.000 0.763 159 L CB 0.026 41.981 42.059 -0.173 0.000 0.908 159 L HN -0.129 nan 8.230 nan 0.000 0.437 160 V N 0.545 120.484 119.914 0.042 0.000 2.214 160 V HA -0.374 3.750 4.120 0.006 0.000 0.247 160 V C 2.523 178.634 176.094 0.029 0.000 1.051 160 V CA 2.380 64.723 62.300 0.072 0.000 1.003 160 V CB -0.718 31.196 31.823 0.152 0.000 0.635 160 V HN 0.583 nan 8.190 nan 0.000 0.447 161 E N 0.486 120.701 120.200 0.025 0.000 2.110 161 E HA -0.193 4.161 4.350 0.006 0.000 0.193 161 E C 2.212 178.809 176.600 -0.005 0.000 0.988 161 E CA 1.997 58.402 56.400 0.008 0.000 0.804 161 E CB -0.339 29.361 29.700 0.001 0.000 0.745 161 E HN 0.564 nan 8.360 nan 0.000 0.458 162 K N 0.745 121.137 120.400 -0.013 0.000 2.009 162 K HA -0.210 4.114 4.320 0.006 0.000 0.210 162 K C 2.113 178.694 176.600 -0.031 0.000 1.049 162 K CA 1.876 58.148 56.287 -0.024 0.000 0.929 162 K CB -1.033 31.449 32.500 -0.031 0.000 0.714 162 K HN 0.264 nan 8.250 nan 0.000 0.440 163 E N 0.299 120.473 120.200 -0.043 0.000 2.046 163 E HA -0.087 4.266 4.350 0.006 0.000 0.190 163 E C 2.217 178.804 176.600 -0.023 0.000 0.982 163 E CA 2.005 58.376 56.400 -0.048 0.000 0.800 163 E CB 0.097 29.749 29.700 -0.080 0.000 0.756 163 E HN 0.675 nan 8.360 nan 0.000 0.449 164 S N -2.474 113.222 115.700 -0.008 0.000 2.506 164 S HA 0.303 4.776 4.470 0.006 0.000 0.219 164 S C 1.660 176.267 174.600 0.012 0.000 1.031 164 S CA 0.473 58.678 58.200 0.009 0.000 0.911 164 S CB 0.798 64.014 63.200 0.027 0.000 0.812 164 S HN 0.452 nan 8.310 nan 0.000 0.497 165 G N 1.408 110.213 108.800 0.008 0.000 2.179 165 G HA2 -0.228 3.735 3.960 0.006 0.000 0.260 165 G HA3 -0.228 3.735 3.960 0.006 0.000 0.260 165 G C 0.029 174.936 174.900 0.013 0.000 0.977 165 G CA 0.227 45.331 45.100 0.007 0.000 0.641 165 G HN 0.592 nan 8.290 nan 0.000 0.533 166 I N 2.672 123.255 120.570 0.021 0.000 2.452 166 I HA 0.386 4.560 4.170 0.006 0.000 0.287 166 I C 1.020 177.149 176.117 0.020 0.000 1.079 166 I CA 0.602 61.918 61.300 0.027 0.000 1.387 166 I CB 1.027 39.054 38.000 0.044 0.000 1.404 166 I HN 0.290 nan 8.210 nan 0.000 0.522 167 T N 4.824 119.384 114.554 0.011 0.000 2.856 167 T HA 0.730 5.084 4.350 0.006 0.000 0.283 167 T C -0.519 174.176 174.700 -0.007 0.000 1.008 167 T CA -0.722 61.376 62.100 -0.004 0.000 0.997 167 T CB 1.700 70.559 68.868 -0.014 0.000 0.992 167 T HN 0.318 nan 8.240 nan 0.000 0.454 168 I N 2.108 122.662 120.570 -0.027 0.000 2.410 168 I HA 0.292 4.466 4.170 0.006 0.000 0.286 168 I C 0.291 176.347 176.117 -0.101 0.000 1.009 168 I CA -0.853 60.427 61.300 -0.033 0.000 1.111 168 I CB 1.820 39.812 38.000 -0.013 0.000 1.262 168 I HN 0.695 nan 8.210 nan 0.000 0.443 169 E N 4.235 124.370 120.200 -0.109 0.000 2.465 169 E HA 0.174 4.527 4.350 0.006 0.000 0.260 169 E C 1.174 177.407 176.600 -0.612 0.000 0.980 169 E CA 1.052 57.302 56.400 -0.250 0.000 0.927 169 E CB 0.528 30.197 29.700 -0.052 0.000 0.934 169 E HN 0.933 nan 8.360 nan 0.000 0.459 170 G N 1.856 110.046 108.800 -1.016 0.000 2.245 170 G HA2 -0.343 3.620 3.960 0.006 0.000 0.264 170 G HA3 -0.343 3.620 3.960 0.006 0.000 0.264 170 G C 0.880 175.551 174.900 -0.382 0.000 0.985 170 G CA 0.538 44.969 45.100 -1.113 0.000 0.625 170 G HN 0.427 nan 8.290 nan 0.000 0.536 171 V N 1.334 121.095 119.914 -0.254 0.000 2.484 171 V HA 0.099 4.222 4.120 0.006 0.000 0.236 171 V C 1.910 177.931 176.094 -0.121 0.000 1.062 171 V CA 2.052 64.271 62.300 -0.135 0.000 1.081 171 V CB -0.147 31.625 31.823 -0.086 0.000 0.751 171 V HN 0.665 nan 8.190 nan 0.000 0.484 172 N N 0.874 119.509 118.700 -0.110 0.000 2.238 172 N HA 0.055 4.798 4.740 0.006 0.000 0.222 172 N C 0.076 175.526 175.510 -0.100 0.000 1.133 172 N CA 0.396 53.392 53.050 -0.090 0.000 0.854 172 N CB 0.045 38.500 38.487 -0.053 0.000 1.041 172 N HN 0.594 nan 8.380 nan 0.000 0.510 173 T N -3.411 111.059 114.554 -0.140 0.000 2.906 173 T HA 0.642 4.995 4.350 0.006 0.000 0.295 173 T C -3.336 171.266 174.700 -0.163 0.000 1.075 173 T CA -2.009 60.012 62.100 -0.131 0.000 1.005 173 T CB 2.508 71.312 68.868 -0.107 0.000 1.136 173 T HN -0.199 nan 8.240 nan 0.000 0.498 174 P HA 0.381 nan 4.420 nan 0.000 0.282 174 P C -1.374 175.955 177.300 0.048 0.000 1.249 174 P CA -0.555 62.532 63.100 -0.022 0.000 0.806 174 P CB 0.399 32.118 31.700 0.031 0.000 0.984 175 Y N 0.861 121.145 120.300 -0.027 0.000 2.425 175 Y HA 0.448 5.001 4.550 0.006 0.000 0.344 175 Y C 0.067 175.846 175.900 -0.201 0.000 0.969 175 Y CA -1.290 56.709 58.100 -0.168 0.000 1.052 175 Y CB 1.918 40.226 38.460 -0.254 0.000 1.215 175 Y HN 0.037 nan 8.280 nan 0.000 0.451 176 L N 3.874 124.978 121.223 -0.199 0.000 2.325 176 L HA 0.438 4.782 4.340 0.006 0.000 0.278 176 L C -1.499 174.961 176.870 -0.685 0.000 1.023 176 L CA -0.907 53.745 54.840 -0.314 0.000 0.811 176 L CB 1.303 43.222 42.059 -0.233 0.000 1.249 176 L HN 0.544 nan 8.230 nan 0.000 0.431 177 Y N 1.691 121.671 120.300 -0.534 0.000 2.332 177 Y HA 0.403 4.956 4.550 0.006 0.000 0.326 177 Y C -0.669 174.812 175.900 -0.698 0.000 0.978 177 Y CA -0.569 57.198 58.100 -0.555 0.000 1.205 177 Y CB 1.128 39.335 38.460 -0.421 0.000 1.131 177 Y HN 0.261 nan 8.280 nan 0.000 0.462 178 F N 2.242 122.045 119.950 -0.245 0.000 2.390 178 F HA 0.561 5.092 4.527 0.006 0.000 0.361 178 F C 1.015 176.852 175.800 0.062 0.000 1.124 178 F CA -0.716 57.123 58.000 -0.268 0.000 1.149 178 F CB 0.760 39.409 39.000 -0.585 0.000 1.160 178 F HN 0.557 nan 8.300 nan 0.000 0.501 179 G N 3.811 112.844 108.800 0.389 0.000 2.462 179 G HA2 0.713 4.676 3.960 0.006 0.000 0.319 179 G HA3 0.713 4.676 3.960 0.006 0.000 0.319 179 G C -0.762 174.513 174.900 0.625 0.000 1.171 179 G CA -0.900 44.494 45.100 0.490 0.000 0.920 179 G HN 0.662 nan 8.290 nan 0.000 0.499 180 M N -0.224 119.636 119.600 0.433 0.000 2.704 180 M HA 0.535 5.018 4.480 0.006 0.000 0.284 180 M C -0.536 175.930 176.300 0.277 0.000 1.275 180 M CA -1.217 54.309 55.300 0.376 0.000 0.811 180 M CB 2.283 35.002 32.600 0.200 0.000 1.741 180 M HN 0.646 nan 8.290 nan 0.000 0.458 181 W N 2.761 124.166 121.300 0.175 0.000 2.295 181 W HA 0.093 4.757 4.660 0.007 0.000 0.335 181 W C 0.019 176.599 176.519 0.103 0.000 1.351 181 W CA 0.874 58.309 57.345 0.150 0.000 1.273 181 W CB 0.512 30.061 29.460 0.148 0.000 1.214 181 W HN 1.039 nan 8.180 nan 0.000 0.563 182 K N 2.000 121.873 120.400 -0.879 0.000 3.548 182 K HA -0.202 4.122 4.320 0.006 0.000 0.296 182 K C 0.330 176.644 176.600 -0.476 0.000 1.324 182 K CA 1.303 56.920 56.287 -1.117 0.000 0.976 182 K CB -1.653 29.919 32.500 -1.546 0.000 1.294 182 K HN 0.693 nan 8.250 nan 0.000 0.464 183 T N -0.879 113.467 114.554 -0.348 0.000 2.919 183 T HA 0.483 4.837 4.350 0.006 0.000 0.302 183 T C 0.168 174.623 174.700 -0.408 0.000 1.031 183 T CA -0.348 61.509 62.100 -0.404 0.000 1.127 183 T CB 1.734 70.215 68.868 -0.645 0.000 0.952 183 T HN 0.135 nan 8.240 nan 0.000 0.540 184 S N 1.586 117.092 115.700 -0.324 0.000 2.542 184 S HA 0.708 5.182 4.470 0.006 0.000 0.293 184 S C -0.765 173.834 174.600 -0.002 0.000 1.089 184 S CA -0.986 57.105 58.200 -0.181 0.000 0.961 184 S CB 0.799 63.929 63.200 -0.116 0.000 1.062 184 S HN 0.776 nan 8.310 nan 0.000 0.483 185 F N 0.487 120.335 119.950 -0.170 0.000 2.467 185 F HA 0.903 5.434 4.527 0.006 0.000 0.336 185 F C 0.094 175.824 175.800 -0.116 0.000 1.123 185 F CA -1.284 56.646 58.000 -0.118 0.000 0.964 185 F CB 0.508 39.415 39.000 -0.154 0.000 1.136 185 F HN 0.607 nan 8.300 nan 0.000 0.447 186 A N 3.193 126.036 122.820 0.039 0.000 2.313 186 A HA 0.304 4.627 4.320 0.006 0.000 0.261 186 A C -0.830 176.820 177.584 0.111 0.000 1.090 186 A CA -0.674 51.375 52.037 0.020 0.000 0.807 186 A CB 0.239 19.291 19.000 0.087 0.000 1.055 186 A HN 0.901 nan 8.150 nan 0.000 0.492 187 W N 2.307 123.713 121.300 0.176 0.000 2.443 187 W HA 0.312 4.976 4.660 0.006 0.000 0.335 187 W C 0.875 177.561 176.519 0.278 0.000 1.382 187 W CA 1.512 58.965 57.345 0.180 0.000 1.305 187 W CB 0.146 29.648 29.460 0.069 0.000 1.283 187 W HN 0.794 nan 8.180 nan 0.000 0.567 188 H N 0.330 119.585 119.070 0.308 0.000 3.003 188 H HA 0.458 5.018 4.556 0.007 0.000 0.327 188 H C -0.580 174.663 175.328 -0.142 0.000 1.353 188 H CA -0.879 55.266 56.048 0.162 0.000 1.142 188 H CB 0.556 30.325 29.762 0.012 0.000 1.864 188 H HN 0.217 nan 8.280 nan 0.000 0.529 189 T N -0.892 113.404 114.554 -0.429 0.000 2.936 189 T HA 0.344 4.697 4.350 0.006 0.000 0.282 189 T C 0.131 174.837 174.700 0.010 0.000 1.003 189 T CA -0.912 60.953 62.100 -0.392 0.000 1.005 189 T CB 1.670 70.213 68.868 -0.542 0.000 1.097 189 T HN 0.498 nan 8.240 nan 0.000 0.532 190 E N 1.289 121.534 120.200 0.074 0.000 2.408 190 E HA 0.144 4.498 4.350 0.006 0.000 0.259 190 E C -0.033 176.639 176.600 0.119 0.000 1.110 190 E CA -0.313 56.178 56.400 0.150 0.000 0.929 190 E CB 0.285 30.019 29.700 0.057 0.000 0.971 190 E HN 0.613 nan 8.360 nan 0.000 0.438 191 D N 2.083 122.554 120.400 0.119 0.000 2.472 191 D HA -0.083 4.560 4.640 0.006 0.000 0.237 191 D C 1.045 177.422 176.300 0.128 0.000 1.141 191 D CA 0.482 54.550 54.000 0.114 0.000 0.875 191 D CB 0.427 41.284 40.800 0.095 0.000 1.192 191 D HN 0.266 nan 8.370 nan 0.000 0.450 192 M N 1.065 120.774 119.600 0.183 0.000 2.811 192 M HA -0.263 4.220 4.480 0.006 0.000 0.183 192 M C -0.214 176.327 176.300 0.402 0.000 0.618 192 M CA 0.763 56.238 55.300 0.293 0.000 0.633 192 M CB -1.854 30.978 32.600 0.387 0.000 2.305 192 M HN 0.525 nan 8.290 nan 0.000 0.472 193 D N -0.219 120.333 120.400 0.255 0.000 2.772 193 D HA -0.178 4.466 4.640 0.006 0.000 0.233 193 D C 0.270 176.678 176.300 0.180 0.000 1.143 193 D CA 0.815 54.939 54.000 0.207 0.000 0.700 193 D CB -1.292 39.667 40.800 0.265 0.000 1.076 193 D HN 0.516 nan 8.370 nan 0.000 0.430 194 L N -0.645 120.595 121.223 0.029 0.000 2.468 194 L HA 0.134 4.477 4.340 0.006 0.000 0.253 194 L C 1.191 177.838 176.870 -0.372 0.000 1.237 194 L CA -0.254 54.383 54.840 -0.338 0.000 0.823 194 L CB 0.161 41.930 42.059 -0.483 0.000 1.124 194 L HN -0.047 nan 8.230 nan 0.000 0.504 195 Y N -0.541 119.341 120.300 -0.697 0.000 2.314 195 Y HA 0.272 4.826 4.550 0.006 0.000 0.334 195 Y C 0.646 176.108 175.900 -0.729 0.000 1.266 195 Y CA -0.397 57.161 58.100 -0.904 0.000 1.391 195 Y CB 0.970 38.312 38.460 -1.863 0.000 1.306 195 Y HN 0.497 nan 8.280 nan 0.000 0.558 196 S N 2.000 117.505 115.700 -0.325 0.000 2.568 196 S HA 0.725 5.198 4.470 0.006 0.000 0.293 196 S C -1.136 173.537 174.600 0.121 0.000 1.089 196 S CA -0.926 57.225 58.200 -0.080 0.000 0.945 196 S CB 1.832 65.036 63.200 0.007 0.000 1.077 196 S HN 0.669 nan 8.310 nan 0.000 0.485 197 I N 2.202 122.935 120.570 0.271 0.000 2.406 197 I HA 0.497 4.671 4.170 0.006 0.000 0.290 197 I C -1.209 175.061 176.117 0.256 0.000 0.999 197 I CA -0.567 60.911 61.300 0.298 0.000 1.124 197 I CB 1.323 39.468 38.000 0.242 0.000 1.289 197 I HN 0.809 nan 8.210 nan 0.000 0.441 198 N N 6.895 125.752 118.700 0.262 0.000 2.399 198 N HA 0.221 4.964 4.740 0.006 0.000 0.280 198 N C -2.072 173.577 175.510 0.231 0.000 1.008 198 N CA -0.295 52.891 53.050 0.227 0.000 0.894 198 N CB 1.640 40.266 38.487 0.232 0.000 1.273 198 N HN 0.577 nan 8.380 nan 0.000 0.486 199 Y N 3.903 124.201 120.300 -0.003 0.000 2.335 199 Y HA 0.448 5.001 4.550 0.006 0.000 0.338 199 Y C -0.918 174.765 175.900 -0.362 0.000 0.977 199 Y CA -0.998 56.904 58.100 -0.329 0.000 1.114 199 Y CB 0.982 39.162 38.460 -0.467 0.000 1.182 199 Y HN 0.430 nan 8.280 nan 0.000 0.463 200 L N 7.416 128.044 121.223 -0.992 0.000 2.334 200 L HA 0.233 4.576 4.340 0.006 0.000 0.286 200 L C 1.003 177.239 176.870 -1.056 0.000 1.108 200 L CA 0.370 54.735 54.840 -0.792 0.000 0.875 200 L CB -0.304 41.455 42.059 -0.501 0.000 1.246 200 L HN 0.815 nan 8.230 nan 0.000 0.439 201 H N 4.976 123.585 119.070 -0.769 0.000 2.353 201 H HA -0.024 4.535 4.556 0.006 0.000 0.300 201 H C -0.097 174.952 175.328 -0.466 0.000 1.090 201 H CA 1.814 57.544 56.048 -0.531 0.000 1.327 201 H CB 0.131 29.585 29.762 -0.514 0.000 1.383 201 H HN 0.585 nan 8.280 nan 0.000 0.508 202 F N -3.158 116.557 119.950 -0.392 0.000 2.807 202 F HA 0.510 5.041 4.527 0.006 0.000 0.316 202 F C 0.256 175.898 175.800 -0.262 0.000 1.162 202 F CA -0.414 57.398 58.000 -0.314 0.000 0.910 202 F CB 0.794 39.566 39.000 -0.381 0.000 1.314 202 F HN 0.287 nan 8.300 nan 0.000 0.454 203 G N 0.819 109.715 108.800 0.160 0.000 2.428 203 G HA2 0.210 4.174 3.960 0.006 0.000 0.202 203 G HA3 0.210 4.174 3.960 0.006 0.000 0.202 203 G C -1.434 173.491 174.900 0.042 0.000 1.247 203 G CA -0.480 44.686 45.100 0.111 0.000 1.020 203 G HN 0.867 nan 8.290 nan 0.000 0.529 204 E N 1.293 121.528 120.200 0.058 0.000 2.349 204 E HA 0.531 4.885 4.350 0.006 0.000 0.262 204 E C -2.010 174.555 176.600 -0.058 0.000 1.088 204 E CA -1.533 54.915 56.400 0.080 0.000 0.899 204 E CB 0.340 30.174 29.700 0.223 0.000 1.044 204 E HN 0.272 nan 8.360 nan 0.000 0.420 205 P HA 0.051 nan 4.420 nan 0.000 0.272 205 P C -0.487 176.541 177.300 -0.454 0.000 1.248 205 P CA 0.108 62.949 63.100 -0.431 0.000 0.799 205 P CB 0.496 31.733 31.700 -0.771 0.000 0.997 206 K N 0.644 120.823 120.400 -0.368 0.000 2.463 206 K HA 0.429 4.752 4.320 0.006 0.000 0.255 206 K C -0.975 175.452 176.600 -0.287 0.000 0.942 206 K CA -0.321 55.801 56.287 -0.274 0.000 0.814 206 K CB 0.841 33.266 32.500 -0.125 0.000 1.122 206 K HN 0.293 nan 8.250 nan 0.000 0.425 207 S N 2.696 118.072 115.700 -0.540 0.000 2.578 207 S HA 0.510 4.983 4.470 0.006 0.000 0.283 207 S C -1.398 172.841 174.600 -0.603 0.000 1.195 207 S CA -0.534 57.343 58.200 -0.538 0.000 1.050 207 S CB 0.482 63.247 63.200 -0.725 0.000 1.012 207 S HN 0.438 nan 8.310 nan 0.000 0.511 208 W N 1.618 122.636 121.300 -0.471 0.000 2.819 208 W HA 0.568 5.232 4.660 0.007 0.000 0.337 208 W C -1.256 174.986 176.519 -0.463 0.000 1.077 208 W CA -0.595 56.573 57.345 -0.295 0.000 1.226 208 W CB 0.812 30.241 29.460 -0.052 0.000 1.419 208 W HN 0.546 nan 8.180 nan 0.000 0.502 209 Y N 1.313 121.743 120.300 0.216 0.000 2.468 209 Y HA 0.644 5.197 4.550 0.006 0.000 0.342 209 Y C 0.287 176.455 175.900 0.446 0.000 1.021 209 Y CA -0.994 57.312 58.100 0.344 0.000 1.079 209 Y CB 2.464 41.077 38.460 0.254 0.000 1.226 209 Y HN 0.218 nan 8.280 nan 0.000 0.460 210 S N 1.426 117.570 115.700 0.739 0.000 2.575 210 S HA 0.682 5.155 4.470 0.006 0.000 0.278 210 S C -1.706 173.265 174.600 0.619 0.000 1.139 210 S CA -0.607 57.980 58.200 0.645 0.000 0.954 210 S CB 0.943 64.393 63.200 0.417 0.000 1.054 210 S HN 0.391 nan 8.310 nan 0.000 0.483 211 V N 6.249 126.490 119.914 0.544 0.000 2.398 211 V HA 0.463 4.587 4.120 0.006 0.000 0.286 211 V C -2.256 173.993 176.094 0.258 0.000 1.026 211 V CA -2.089 60.417 62.300 0.345 0.000 0.868 211 V CB 1.459 33.390 31.823 0.181 0.000 0.982 211 V HN 0.709 nan 8.190 nan 0.000 0.443 212 P HA 0.092 nan 4.420 nan 0.000 0.262 212 P C -2.095 175.242 177.300 0.062 0.000 1.182 212 P CA -0.897 62.292 63.100 0.148 0.000 0.761 212 P CB 0.119 31.947 31.700 0.213 0.000 0.795 213 P HA -0.238 nan 4.420 nan 0.000 0.217 213 P C 1.319 178.424 177.300 -0.325 0.000 1.151 213 P CA 1.559 64.592 63.100 -0.111 0.000 0.849 213 P CB -0.332 31.330 31.700 -0.064 0.000 0.787 214 E N -1.432 118.597 120.200 -0.285 0.000 2.333 214 E HA -0.215 4.139 4.350 0.006 0.000 0.198 214 E C 0.832 177.205 176.600 -0.377 0.000 1.007 214 E CA 1.104 57.337 56.400 -0.279 0.000 0.845 214 E CB -0.787 28.745 29.700 -0.280 0.000 0.766 214 E HN 0.467 nan 8.360 nan 0.000 0.507 215 H N -0.579 118.515 119.070 0.040 0.000 2.784 215 H HA 0.230 4.789 4.556 0.006 0.000 0.273 215 H C 1.840 177.196 175.328 0.047 0.000 1.112 215 H CA 0.386 56.463 56.048 0.048 0.000 1.162 215 H CB 0.842 30.625 29.762 0.035 0.000 1.586 215 H HN 0.299 nan 8.280 nan 0.000 0.548 216 G N 1.869 110.759 108.800 0.150 0.000 2.469 216 G HA2 -0.264 3.700 3.960 0.006 0.000 0.219 216 G HA3 -0.264 3.700 3.960 0.006 0.000 0.219 216 G C 1.850 176.854 174.900 0.173 0.000 1.150 216 G CA 0.454 45.627 45.100 0.121 0.000 0.763 216 G HN 0.165 nan 8.290 nan 0.000 0.561 217 K N 0.292 120.859 120.400 0.279 0.000 2.097 217 K HA 0.034 4.357 4.320 0.006 0.000 0.205 217 K C 2.589 179.228 176.600 0.064 0.000 1.050 217 K CA 0.558 56.967 56.287 0.203 0.000 0.938 217 K CB -0.300 32.307 32.500 0.179 0.000 0.718 217 K HN 0.276 nan 8.250 nan 0.000 0.442 218 R N 0.497 121.028 120.500 0.053 0.000 2.092 218 R HA -0.090 4.253 4.340 0.006 0.000 0.231 218 R C 2.318 178.551 176.300 -0.111 0.000 1.119 218 R CA 0.716 56.810 56.100 -0.010 0.000 0.970 218 R CB -0.367 29.953 30.300 0.033 0.000 0.864 218 R HN 0.048 nan 8.270 nan 0.000 0.440 219 L N 1.739 122.864 121.223 -0.163 0.000 2.012 219 L HA -0.186 4.158 4.340 0.006 0.000 0.210 219 L C 1.698 178.341 176.870 -0.379 0.000 1.073 219 L CA 1.877 56.511 54.840 -0.344 0.000 0.748 219 L CB -0.319 41.415 42.059 -0.542 0.000 0.891 219 L HN 0.117 nan 8.230 nan 0.000 0.431 220 E N -1.266 118.746 120.200 -0.314 0.000 2.110 220 E HA -0.221 4.133 4.350 0.006 0.000 0.193 220 E C 2.272 178.785 176.600 -0.146 0.000 0.988 220 E CA 1.282 57.545 56.400 -0.228 0.000 0.804 220 E CB -0.125 29.535 29.700 -0.067 0.000 0.745 220 E HN 0.288 nan 8.360 nan 0.000 0.458 221 R N 0.066 120.489 120.500 -0.129 0.000 2.115 221 R HA -0.043 4.301 4.340 0.006 0.000 0.230 221 R C 2.265 178.418 176.300 -0.245 0.000 1.111 221 R CA 0.661 56.685 56.100 -0.125 0.000 0.976 221 R CB -0.851 29.396 30.300 -0.089 0.000 0.870 221 R HN 0.195 nan 8.270 nan 0.000 0.445 222 L N 0.150 121.153 121.223 -0.365 0.000 2.023 222 L HA 0.111 4.454 4.340 0.006 0.000 0.205 222 L C 2.628 178.952 176.870 -0.910 0.000 1.073 222 L CA 2.019 56.421 54.840 -0.730 0.000 0.745 222 L CB -0.846 40.820 42.059 -0.655 0.000 0.900 222 L HN 0.296 nan 8.230 nan 0.000 0.435 223 A N -0.730 121.842 122.820 -0.414 0.000 1.917 223 A HA -0.284 4.040 4.320 0.006 0.000 0.219 223 A C 2.425 180.178 177.584 0.281 0.000 1.182 223 A CA 2.286 54.365 52.037 0.070 0.000 0.633 223 A CB -0.723 18.333 19.000 0.094 0.000 0.819 223 A HN 0.335 nan 8.150 nan 0.000 0.448 224 K N -1.217 119.269 120.400 0.143 0.000 2.063 224 K HA -0.082 4.242 4.320 0.006 0.000 0.208 224 K C 2.280 178.877 176.600 -0.004 0.000 1.048 224 K CA 1.169 57.560 56.287 0.173 0.000 0.928 224 K CB -1.454 31.107 32.500 0.102 0.000 0.713 224 K HN 0.744 nan 8.250 nan 0.000 0.442 225 G N -0.335 108.354 108.800 -0.185 0.000 2.421 225 G HA2 -0.125 3.839 3.960 0.006 0.000 0.217 225 G HA3 -0.125 3.839 3.960 0.006 0.000 0.217 225 G C 1.312 176.104 174.900 -0.179 0.000 1.143 225 G CA 0.454 45.420 45.100 -0.224 0.000 0.784 225 G HN 0.380 nan 8.290 nan 0.000 0.541 226 F N 0.036 119.834 119.950 -0.253 0.000 2.259 226 F HA 0.312 4.842 4.527 0.006 0.000 0.298 226 F C 0.706 176.070 175.800 -0.727 0.000 1.088 226 F CA -0.463 57.223 58.000 -0.523 0.000 1.358 226 F CB -0.322 38.276 39.000 -0.670 0.000 1.040 226 F HN 0.012 nan 8.300 nan 0.000 0.505 227 F N 0.495 120.487 119.950 0.071 0.000 2.523 227 F HA 0.354 4.885 4.527 0.006 0.000 0.322 227 F C -1.783 173.885 175.800 -0.219 0.000 1.361 227 F CA -1.981 55.959 58.000 -0.101 0.000 1.151 227 F CB 0.280 39.158 39.000 -0.204 0.000 1.391 227 F HN -0.240 nan 8.300 nan 0.000 0.566 228 P HA -0.084 nan 4.420 nan 0.000 0.221 228 P C 1.826 179.089 177.300 -0.061 0.000 1.150 228 P CA 1.215 64.289 63.100 -0.044 0.000 0.800 228 P CB 0.292 31.972 31.700 -0.034 0.000 0.787 229 G N 0.591 109.360 108.800 -0.052 0.000 2.511 229 G HA2 -0.280 3.684 3.960 0.006 0.000 0.216 229 G HA3 -0.280 3.684 3.960 0.006 0.000 0.216 229 G C 1.777 176.615 174.900 -0.104 0.000 1.218 229 G CA 1.336 46.407 45.100 -0.048 0.000 0.788 229 G HN 0.208 nan 8.290 nan 0.000 0.560 230 S N 1.139 116.700 115.700 -0.230 0.000 2.374 230 S HA -0.144 4.329 4.470 0.006 0.000 0.227 230 S C 2.749 177.127 174.600 -0.369 0.000 1.037 230 S CA 1.512 59.456 58.200 -0.428 0.000 1.024 230 S CB -0.487 62.083 63.200 -1.050 0.000 0.861 230 S HN 0.658 nan 8.310 nan 0.000 0.456 231 A N 1.063 123.678 122.820 -0.343 0.000 1.877 231 A HA -0.103 4.221 4.320 0.006 0.000 0.216 231 A C 2.360 179.979 177.584 0.058 0.000 1.186 231 A CA 2.072 54.116 52.037 0.012 0.000 0.620 231 A CB -1.415 17.630 19.000 0.075 0.000 0.822 231 A HN 0.596 nan 8.150 nan 0.000 0.443 232 Q N -0.318 119.489 119.800 0.013 0.000 2.291 232 Q HA -0.092 4.251 4.340 0.006 0.000 0.205 232 Q C 2.157 178.185 176.000 0.046 0.000 0.970 232 Q CA 2.249 58.071 55.803 0.031 0.000 0.876 232 Q CB -1.234 27.513 28.738 0.015 0.000 0.935 232 Q HN 1.124 nan 8.270 nan 0.000 0.455 233 S N -2.847 112.881 115.700 0.048 0.000 2.524 233 S HA 0.320 4.794 4.470 0.006 0.000 0.216 233 S C 0.627 175.301 174.600 0.122 0.000 0.987 233 S CA 0.137 58.381 58.200 0.073 0.000 0.909 233 S CB -0.199 63.038 63.200 0.063 0.000 0.781 233 S HN 0.862 nan 8.310 nan 0.000 0.521 234 C N 1.248 120.640 119.300 0.155 0.000 2.871 234 C HA 0.406 4.869 4.460 0.006 0.000 0.378 234 C C 1.222 176.332 174.990 0.200 0.000 1.052 234 C CA -0.664 58.472 59.018 0.196 0.000 1.250 234 C CB 0.923 28.837 27.740 0.289 0.000 1.689 234 C HN 0.576 nan 8.230 nan 0.000 0.506 235 E N 2.926 123.215 120.200 0.148 0.000 2.037 235 E HA -0.237 4.116 4.350 0.006 0.000 0.214 235 E C 1.245 177.919 176.600 0.123 0.000 1.041 235 E CA 1.885 58.361 56.400 0.127 0.000 0.872 235 E CB -0.036 29.722 29.700 0.097 0.000 0.785 235 E HN 0.803 nan 8.360 nan 0.000 0.476 236 A N 1.162 124.030 122.820 0.079 0.000 3.260 236 A HA 0.177 4.501 4.320 0.006 0.000 0.268 236 A C 0.889 178.377 177.584 -0.161 0.000 1.491 236 A CA -0.383 51.650 52.037 -0.006 0.000 1.181 236 A CB -1.084 17.940 19.000 0.040 0.000 1.137 236 A HN 0.416 nan 8.150 nan 0.000 0.642 237 F N -0.915 118.918 119.950 -0.195 0.000 2.333 237 F HA -0.093 4.437 4.527 0.006 0.000 0.300 237 F C 1.159 176.683 175.800 -0.460 0.000 1.083 237 F CA 0.976 58.673 58.000 -0.504 0.000 1.395 237 F CB -0.608 38.277 39.000 -0.192 0.000 1.056 237 F HN 0.263 nan 8.300 nan 0.000 0.529 238 L N 0.511 121.219 121.223 -0.859 0.000 2.265 238 L HA -0.097 4.247 4.340 0.006 0.000 0.215 238 L C 2.476 179.282 176.870 -0.107 0.000 1.117 238 L CA 0.965 55.553 54.840 -0.420 0.000 0.782 238 L CB -0.676 41.218 42.059 -0.276 0.000 0.914 238 L HN 0.158 nan 8.230 nan 0.000 0.441 239 R N -0.758 119.660 120.500 -0.137 0.000 2.285 239 R HA -0.095 4.248 4.340 0.006 0.000 0.213 239 R C 1.712 178.067 176.300 0.092 0.000 1.068 239 R CA 0.717 56.824 56.100 0.013 0.000 1.004 239 R CB -0.376 29.952 30.300 0.048 0.000 0.873 239 R HN 0.596 nan 8.270 nan 0.000 0.467 240 H N 0.750 119.864 119.070 0.072 0.000 2.546 240 H HA 0.060 4.620 4.556 0.008 0.000 0.277 240 H C 0.184 175.525 175.328 0.023 0.000 1.004 240 H CA 0.012 56.092 56.048 0.054 0.000 1.231 240 H CB 0.119 29.919 29.762 0.064 0.000 1.382 240 H HN -0.025 nan 8.280 nan 0.000 0.580 241 K N -0.333 120.136 120.400 0.114 0.000 3.096 241 K HA -0.228 4.096 4.320 0.006 0.000 0.266 241 K C 0.009 176.641 176.600 0.054 0.000 1.043 241 K CA 0.681 56.998 56.287 0.050 0.000 0.758 241 K CB -1.192 31.273 32.500 -0.059 0.000 1.260 241 K HN 0.467 nan 8.250 nan 0.000 0.481 242 M N -0.665 118.971 119.600 0.060 0.000 2.347 242 M HA 0.029 4.513 4.480 0.006 0.000 0.302 242 M C -0.156 176.134 176.300 -0.016 0.000 1.051 242 M CA 0.257 55.551 55.300 -0.010 0.000 0.988 242 M CB 1.260 33.808 32.600 -0.086 0.000 1.475 242 M HN -0.035 nan 8.290 nan 0.000 0.530 243 T N 2.390 116.969 114.554 0.043 0.000 2.772 243 T HA 0.608 4.962 4.350 0.006 0.000 0.288 243 T C -0.492 174.360 174.700 0.253 0.000 0.994 243 T CA -0.315 61.802 62.100 0.029 0.000 0.951 243 T CB 1.162 70.009 68.868 -0.034 0.000 0.933 243 T HN 0.107 nan 8.240 nan 0.000 0.447 244 L N 4.740 126.163 121.223 0.333 0.000 2.322 244 L HA 0.686 5.029 4.340 0.006 0.000 0.281 244 L C -0.513 176.743 176.870 0.644 0.000 1.014 244 L CA -0.908 54.242 54.840 0.516 0.000 0.815 244 L CB 1.446 43.769 42.059 0.439 0.000 1.247 244 L HN 0.507 nan 8.230 nan 0.000 0.421 245 I N 1.725 122.714 120.570 0.698 0.000 2.533 245 I HA 0.271 4.444 4.170 0.006 0.000 0.290 245 I C 0.165 176.324 176.117 0.070 0.000 1.056 245 I CA -0.498 61.009 61.300 0.345 0.000 1.057 245 I CB 2.378 40.463 38.000 0.141 0.000 1.240 245 I HN 0.642 nan 8.210 nan 0.000 0.423 246 S N 6.396 121.836 115.700 -0.433 0.000 2.592 246 S HA 0.359 4.833 4.470 0.006 0.000 0.271 246 S C -1.574 172.530 174.600 -0.826 0.000 1.326 246 S CA -0.959 56.495 58.200 -1.244 0.000 1.024 246 S CB 1.059 63.564 63.200 -1.160 0.000 0.921 246 S HN 0.500 nan 8.310 nan 0.000 0.527 247 P HA -0.112 nan 4.420 nan 0.000 0.218 247 P C 1.559 178.615 177.300 -0.407 0.000 1.148 247 P CA 1.015 63.645 63.100 -0.784 0.000 0.822 247 P CB -0.091 31.332 31.700 -0.462 0.000 0.784 248 L N -1.785 119.246 121.223 -0.321 0.000 2.131 248 L HA -0.131 4.212 4.340 0.006 0.000 0.210 248 L C 2.775 179.560 176.870 -0.142 0.000 1.092 248 L CA 1.148 55.892 54.840 -0.159 0.000 0.759 248 L CB -0.733 41.239 42.059 -0.145 0.000 0.903 248 L HN -0.044 nan 8.230 nan 0.000 0.435 249 M N -0.615 118.856 119.600 -0.215 0.000 2.156 249 M HA -0.138 4.346 4.480 0.006 0.000 0.264 249 M C 2.340 178.657 176.300 0.029 0.000 1.067 249 M CA 1.603 56.840 55.300 -0.105 0.000 1.131 249 M CB -0.723 31.723 32.600 -0.257 0.000 1.368 249 M HN 0.234 nan 8.290 nan 0.000 0.416 250 L N -0.431 120.714 121.223 -0.130 0.000 2.012 250 L HA -0.267 4.077 4.340 0.006 0.000 0.210 250 L C 2.530 179.454 176.870 0.090 0.000 1.073 250 L CA 1.442 56.230 54.840 -0.087 0.000 0.748 250 L CB -0.782 41.034 42.059 -0.405 0.000 0.891 250 L HN 0.330 nan 8.230 nan 0.000 0.431 251 K N 0.518 120.990 120.400 0.120 0.000 2.097 251 K HA -0.198 4.125 4.320 0.006 0.000 0.205 251 K C 2.199 178.831 176.600 0.053 0.000 1.050 251 K CA 1.189 57.586 56.287 0.183 0.000 0.938 251 K CB 0.087 32.723 32.500 0.226 0.000 0.718 251 K HN 0.088 nan 8.250 nan 0.000 0.442 252 K N -0.565 119.831 120.400 -0.007 0.000 2.211 252 K HA -0.132 4.191 4.320 0.006 0.000 0.203 252 K C 0.513 176.924 176.600 -0.316 0.000 1.050 252 K CA 1.211 57.397 56.287 -0.169 0.000 0.945 252 K CB 0.123 32.486 32.500 -0.228 0.000 0.732 252 K HN 0.201 nan 8.250 nan 0.000 0.451 253 Y N -0.563 119.753 120.300 0.026 0.000 2.681 253 Y HA 0.227 4.781 4.550 0.006 0.000 0.267 253 Y C 0.862 176.763 175.900 0.001 0.000 1.166 253 Y CA 0.044 58.162 58.100 0.030 0.000 1.209 253 Y CB 1.188 39.702 38.460 0.090 0.000 1.161 253 Y HN 0.170 nan 8.280 nan 0.000 0.534 254 G N 0.981 109.830 108.800 0.082 0.000 2.198 254 G HA2 -0.267 3.697 3.960 0.006 0.000 0.260 254 G HA3 -0.267 3.697 3.960 0.006 0.000 0.260 254 G C -0.139 174.777 174.900 0.026 0.000 1.025 254 G CA -0.045 45.079 45.100 0.040 0.000 0.769 254 G HN 0.195 nan 8.290 nan 0.000 0.507 255 I N 0.984 121.592 120.570 0.063 0.000 2.337 255 I HA 0.269 4.442 4.170 0.006 0.000 0.291 255 I C -1.811 174.378 176.117 0.120 0.000 1.046 255 I CA -2.982 58.339 61.300 0.035 0.000 1.324 255 I CB 0.482 38.478 38.000 -0.007 0.000 1.409 255 I HN -0.119 nan 8.210 nan 0.000 0.494 256 P HA 0.327 nan 4.420 nan 0.000 0.271 256 P C -0.838 176.564 177.300 0.169 0.000 1.216 256 P CA 0.166 63.245 63.100 -0.035 0.000 0.776 256 P CB 0.444 31.998 31.700 -0.243 0.000 0.881 257 F N -0.503 119.491 119.950 0.074 0.000 2.741 257 F HA 0.751 5.282 4.527 0.007 0.000 0.311 257 F C -1.684 174.234 175.800 0.197 0.000 1.149 257 F CA -1.040 57.066 58.000 0.177 0.000 0.930 257 F CB 1.332 40.476 39.000 0.240 0.000 1.312 257 F HN 0.109 nan 8.300 nan 0.000 0.450 258 D N 0.450 120.990 120.400 0.233 0.000 2.531 258 D HA 0.579 5.222 4.640 0.006 0.000 0.244 258 D C -1.726 174.794 176.300 0.366 0.000 1.090 258 D CA -0.541 53.531 54.000 0.121 0.000 0.989 258 D CB 2.694 43.539 40.800 0.075 0.000 1.433 258 D HN 0.775 nan 8.370 nan 0.000 0.492 259 K N -0.345 120.198 120.400 0.239 0.000 2.443 259 K HA 0.825 5.149 4.320 0.006 0.000 0.251 259 K C -1.376 175.234 176.600 0.017 0.000 0.972 259 K CA -1.107 55.278 56.287 0.163 0.000 0.833 259 K CB 2.863 35.491 32.500 0.212 0.000 1.317 259 K HN 0.144 nan 8.250 nan 0.000 0.441 260 V N 0.306 120.181 119.914 -0.065 0.000 3.147 260 V HA 0.399 4.523 4.120 0.006 0.000 0.299 260 V C -1.736 174.264 176.094 -0.156 0.000 1.302 260 V CA -0.309 61.920 62.300 -0.118 0.000 1.015 260 V CB 2.727 34.498 31.823 -0.086 0.000 1.086 260 V HN 0.926 nan 8.190 nan 0.000 0.437 261 T N 4.911 119.329 114.554 -0.226 0.000 2.770 261 T HA 0.391 4.744 4.350 0.006 0.000 0.283 261 T C -0.627 173.991 174.700 -0.137 0.000 0.988 261 T CA -0.047 61.917 62.100 -0.226 0.000 0.957 261 T CB 1.143 69.778 68.868 -0.387 0.000 0.930 261 T HN 0.766 nan 8.240 nan 0.000 0.443 262 Q N 3.150 122.919 119.800 -0.051 0.000 2.261 262 Q HA 0.256 4.599 4.340 0.006 0.000 0.252 262 Q C -0.495 175.423 176.000 -0.136 0.000 0.915 262 Q CA -0.409 55.351 55.803 -0.073 0.000 0.915 262 Q CB 0.748 29.525 28.738 0.065 0.000 1.204 262 Q HN 0.581 nan 8.270 nan 0.000 0.421 263 E N 1.410 121.525 120.200 -0.142 0.000 2.249 263 E HA 0.475 4.829 4.350 0.006 0.000 0.263 263 E C -0.883 175.609 176.600 -0.179 0.000 0.950 263 E CA -0.870 55.445 56.400 -0.141 0.000 0.827 263 E CB 1.466 31.112 29.700 -0.090 0.000 1.220 263 E HN 0.766 nan 8.360 nan 0.000 0.411 264 A N 0.214 122.937 122.820 -0.161 0.000 2.561 264 A HA 0.338 4.662 4.320 0.006 0.000 0.234 264 A C 1.219 178.693 177.584 -0.184 0.000 1.055 264 A CA 1.131 53.046 52.037 -0.204 0.000 0.756 264 A CB -0.641 18.309 19.000 -0.084 0.000 0.986 264 A HN 0.894 nan 8.150 nan 0.000 0.505 265 G N 1.163 109.784 108.800 -0.297 0.000 2.179 265 G HA2 -0.206 3.758 3.960 0.006 0.000 0.260 265 G HA3 -0.206 3.758 3.960 0.006 0.000 0.260 265 G C -0.040 174.823 174.900 -0.062 0.000 0.977 265 G CA 0.677 45.725 45.100 -0.087 0.000 0.641 265 G HN 0.930 nan 8.290 nan 0.000 0.533 266 E N -0.833 119.206 120.200 -0.269 0.000 2.207 266 E HA 0.661 5.015 4.350 0.006 0.000 0.270 266 E C -0.778 175.714 176.600 -0.180 0.000 0.927 266 E CA -0.887 55.427 56.400 -0.144 0.000 0.799 266 E CB 1.262 30.883 29.700 -0.131 0.000 1.172 266 E HN 0.135 nan 8.360 nan 0.000 0.404 267 F N 1.830 121.840 119.950 0.100 0.000 2.399 267 F HA 0.386 4.916 4.527 0.006 0.000 0.334 267 F C 0.296 176.108 175.800 0.021 0.000 1.097 267 F CA -0.672 57.439 58.000 0.185 0.000 1.076 267 F CB 1.007 40.199 39.000 0.320 0.000 1.162 267 F HN 0.128 nan 8.300 nan 0.000 0.495 268 M N 4.518 124.198 119.600 0.134 0.000 2.465 268 M HA 0.468 4.951 4.480 0.006 0.000 0.316 268 M C -0.906 175.365 176.300 -0.049 0.000 1.121 268 M CA -0.671 54.531 55.300 -0.163 0.000 0.934 268 M CB 2.131 34.263 32.600 -0.780 0.000 1.692 268 M HN 0.277 nan 8.290 nan 0.000 0.444 269 I N 2.043 122.557 120.570 -0.093 0.000 2.433 269 I HA 0.416 4.590 4.170 0.006 0.000 0.292 269 I C 0.405 176.303 176.117 -0.365 0.000 1.001 269 I CA -0.376 60.839 61.300 -0.141 0.000 1.119 269 I CB 1.879 39.806 38.000 -0.122 0.000 1.289 269 I HN 0.690 nan 8.210 nan 0.000 0.438 270 T N 3.214 117.521 114.554 -0.412 0.000 2.888 270 T HA 0.724 5.077 4.350 0.006 0.000 0.284 270 T C -0.612 173.731 174.700 -0.595 0.000 1.017 270 T CA -0.383 61.460 62.100 -0.428 0.000 1.022 270 T CB 1.293 69.870 68.868 -0.486 0.000 1.013 270 T HN 0.141 nan 8.240 nan 0.000 0.465 271 F N 1.512 121.324 119.950 -0.231 0.000 2.483 271 F HA 0.549 5.080 4.527 0.006 0.000 0.329 271 F C -2.137 173.312 175.800 -0.586 0.000 1.064 271 F CA -2.788 54.912 58.000 -0.500 0.000 0.986 271 F CB 0.921 39.761 39.000 -0.266 0.000 1.218 271 F HN 0.367 nan 8.300 nan 0.000 0.484 272 P HA -0.141 nan 4.420 nan 0.000 0.259 272 P C -0.412 176.655 177.300 -0.388 0.000 1.163 272 P CA 0.950 63.649 63.100 -0.669 0.000 0.760 272 P CB -0.161 30.826 31.700 -1.189 0.000 0.762 273 Y N 1.575 121.684 120.300 -0.319 0.000 4.409 273 Y HA -0.232 4.321 4.550 0.006 0.000 0.228 273 Y C 0.724 176.524 175.900 -0.167 0.000 1.108 273 Y CA 1.355 59.338 58.100 -0.196 0.000 1.955 273 Y CB -1.695 36.763 38.460 -0.002 0.000 1.615 273 Y HN 0.476 nan 8.280 nan 0.000 0.665 274 G N 1.062 109.764 108.800 -0.163 0.000 2.457 274 G HA2 0.347 4.311 3.960 0.006 0.000 0.316 274 G HA3 0.347 4.311 3.960 0.006 0.000 0.316 274 G C -0.674 174.250 174.900 0.039 0.000 1.030 274 G CA -0.390 44.693 45.100 -0.027 0.000 1.073 274 G HN 0.337 nan 8.290 nan 0.000 0.430 275 Y N 4.029 124.350 120.300 0.035 0.000 2.650 275 Y HA 0.119 4.672 4.550 0.006 0.000 0.331 275 Y C 1.371 177.563 175.900 0.488 0.000 1.165 275 Y CA 0.260 58.457 58.100 0.161 0.000 1.473 275 Y CB 0.348 38.866 38.460 0.097 0.000 1.224 275 Y HN 0.635 nan 8.280 nan 0.000 0.533 276 H N 1.574 120.866 119.070 0.371 0.000 2.821 276 H HA 0.946 5.506 4.556 0.006 0.000 0.373 276 H C -1.377 173.882 175.328 -0.115 0.000 1.165 276 H CA -1.428 54.784 56.048 0.273 0.000 1.154 276 H CB 1.592 31.600 29.762 0.410 0.000 1.765 276 H HN 0.622 nan 8.280 nan 0.000 0.549 277 A N 0.367 122.856 122.820 -0.551 0.000 2.602 277 A HA 0.870 5.194 4.320 0.006 0.000 0.290 277 A C -0.404 176.493 177.584 -1.145 0.000 1.114 277 A CA -0.268 51.184 52.037 -0.976 0.000 0.683 277 A CB 1.823 19.793 19.000 -1.716 0.000 1.281 277 A HN 1.359 nan 8.150 nan 0.000 0.416 278 G N -1.434 106.295 108.800 -1.786 0.000 2.325 278 G HA2 0.697 4.661 3.960 0.006 0.000 0.295 278 G HA3 0.697 4.661 3.960 0.006 0.000 0.295 278 G C -1.334 172.882 174.900 -1.140 0.000 1.274 278 G CA 0.226 44.441 45.100 -1.475 0.000 0.857 278 G HN 2.122 nan 8.290 nan 0.000 0.499 279 F N -1.376 118.058 119.950 -0.860 0.000 2.693 279 F HA 0.735 5.265 4.527 0.006 0.000 0.309 279 F C -1.075 174.540 175.800 -0.308 0.000 1.129 279 F CA -1.578 56.023 58.000 -0.666 0.000 0.948 279 F CB 1.160 39.417 39.000 -1.239 0.000 1.315 279 F HN 0.370 nan 8.300 nan 0.000 0.447 280 N N 0.838 119.510 118.700 -0.046 0.000 2.498 280 N HA 0.225 4.969 4.740 0.006 0.000 0.287 280 N C 0.313 176.060 175.510 0.395 0.000 1.097 280 N CA -0.482 52.609 53.050 0.069 0.000 0.973 280 N CB 1.180 39.659 38.487 -0.012 0.000 1.153 280 N HN 0.849 nan 8.380 nan 0.000 0.472 281 H N 0.167 119.387 119.070 0.251 0.000 2.482 281 H HA 0.123 4.682 4.556 0.006 0.000 0.286 281 H C 1.092 176.722 175.328 0.503 0.000 1.017 281 H CA 0.169 56.495 56.048 0.463 0.000 1.322 281 H CB 0.848 30.782 29.762 0.287 0.000 1.426 281 H HN 0.662 nan 8.280 nan 0.000 0.546 282 G N -0.071 109.026 108.800 0.495 0.000 2.500 282 G HA2 0.170 4.134 3.960 0.006 0.000 0.299 282 G HA3 0.170 4.134 3.960 0.006 0.000 0.299 282 G C -1.739 173.401 174.900 0.400 0.000 1.242 282 G CA -0.898 44.472 45.100 0.449 0.000 0.859 282 G HN 0.078 nan 8.290 nan 0.000 0.481 283 F N 2.998 123.120 119.950 0.287 0.000 2.541 283 F HA 0.500 5.031 4.527 0.006 0.000 0.378 283 F C 0.241 176.215 175.800 0.290 0.000 1.068 283 F CA -0.655 57.539 58.000 0.325 0.000 1.199 283 F CB 0.031 39.219 39.000 0.314 0.000 1.091 283 F HN 0.739 nan 8.300 nan 0.000 0.555 284 N N 4.643 123.049 118.700 -0.490 0.000 2.934 284 N HA 0.411 5.154 4.740 0.006 0.000 0.253 284 N C -2.049 172.966 175.510 -0.825 0.000 1.466 284 N CA -0.882 51.801 53.050 -0.611 0.000 0.858 284 N CB 1.415 39.721 38.487 -0.301 0.000 1.459 284 N HN 0.642 nan 8.380 nan 0.000 0.532 285 C N 0.528 119.146 119.300 -1.137 0.000 2.446 285 C HA 0.928 5.391 4.460 0.006 0.000 0.329 285 C C -0.650 173.903 174.990 -0.729 0.000 1.166 285 C CA -0.074 58.256 59.018 -1.148 0.000 1.341 285 C CB -0.346 26.389 27.740 -1.674 0.000 1.970 285 C HN 0.936 nan 8.230 nan 0.000 0.452 286 A N 4.295 126.849 122.820 -0.443 0.000 2.337 286 A HA 0.846 5.169 4.320 0.006 0.000 0.331 286 A C -0.878 176.713 177.584 0.011 0.000 1.137 286 A CA -0.407 51.507 52.037 -0.204 0.000 0.807 286 A CB 1.083 19.990 19.000 -0.155 0.000 1.250 286 A HN 0.904 nan 8.150 nan 0.000 0.468 287 E N 0.533 120.813 120.200 0.133 0.000 2.210 287 E HA 0.606 4.959 4.350 0.006 0.000 0.266 287 E C -0.588 176.175 176.600 0.271 0.000 0.883 287 E CA -0.385 56.181 56.400 0.277 0.000 0.761 287 E CB 1.425 31.429 29.700 0.507 0.000 1.156 287 E HN 0.852 nan 8.360 nan 0.000 0.412 288 S N 2.584 118.462 115.700 0.297 0.000 2.638 288 S HA 0.775 5.249 4.470 0.006 0.000 0.274 288 S C -0.758 173.949 174.600 0.178 0.000 1.157 288 S CA -0.542 57.808 58.200 0.250 0.000 0.826 288 S CB 2.233 65.579 63.200 0.244 0.000 1.139 288 S HN 0.475 nan 8.310 nan 0.000 0.474 289 T N 0.226 114.852 114.554 0.119 0.000 2.718 289 T HA 0.478 4.831 4.350 0.006 0.000 0.306 289 T C -1.703 173.027 174.700 0.051 0.000 1.485 289 T CA -0.700 61.420 62.100 0.033 0.000 0.997 289 T CB 1.135 69.983 68.868 -0.034 0.000 1.504 289 T HN 0.838 nan 8.240 nan 0.000 0.497 290 N N -0.050 118.643 118.700 -0.011 0.000 2.485 290 N HA 0.850 5.593 4.740 0.006 0.000 0.280 290 N C -0.995 174.514 175.510 -0.002 0.000 1.205 290 N CA -0.609 52.404 53.050 -0.062 0.000 0.959 290 N CB 1.102 39.503 38.487 -0.144 0.000 1.206 290 N HN 0.552 nan 8.380 nan 0.000 0.545 291 F N -1.830 118.001 119.950 -0.197 0.000 2.831 291 F HA 0.871 5.402 4.527 0.006 0.000 0.318 291 F C -1.799 173.806 175.800 -0.325 0.000 1.174 291 F CA -1.238 56.608 58.000 -0.255 0.000 0.918 291 F CB 0.796 39.663 39.000 -0.221 0.000 1.364 291 F HN 0.462 nan 8.300 nan 0.000 0.475 292 A N 0.550 123.283 122.820 -0.146 0.000 2.498 292 A HA 0.879 5.202 4.320 0.006 0.000 0.298 292 A C -0.712 176.814 177.584 -0.097 0.000 1.075 292 A CA -0.177 51.698 52.037 -0.271 0.000 0.714 292 A CB 1.445 20.161 19.000 -0.473 0.000 1.299 292 A HN 1.459 nan 8.150 nan 0.000 0.407 293 T N -1.771 112.782 114.554 -0.001 0.000 2.888 293 T HA 0.525 4.878 4.350 0.006 0.000 0.288 293 T C 0.856 175.591 174.700 0.057 0.000 1.063 293 T CA -0.670 61.424 62.100 -0.009 0.000 1.010 293 T CB 1.282 70.124 68.868 -0.042 0.000 1.214 293 T HN 0.554 nan 8.240 nan 0.000 0.533 294 R N -0.271 120.183 120.500 -0.077 0.000 2.105 294 R HA -0.059 4.285 4.340 0.006 0.000 0.239 294 R C 2.656 178.933 176.300 -0.037 0.000 1.135 294 R CA 1.624 57.618 56.100 -0.177 0.000 0.967 294 R CB -0.327 29.831 30.300 -0.235 0.000 0.861 294 R HN 0.646 nan 8.270 nan 0.000 0.442 295 R N -0.049 120.492 120.500 0.069 0.000 2.159 295 R HA -0.206 4.137 4.340 0.006 0.000 0.237 295 R C 1.868 178.305 176.300 0.228 0.000 1.131 295 R CA 1.652 57.826 56.100 0.124 0.000 0.982 295 R CB -0.319 30.077 30.300 0.159 0.000 0.868 295 R HN 0.398 nan 8.270 nan 0.000 0.453 296 W N 0.989 122.355 121.300 0.110 0.000 2.425 296 W HA -0.083 4.580 4.660 0.006 0.000 0.277 296 W C 1.247 177.776 176.519 0.016 0.000 1.231 296 W CA 0.972 58.374 57.345 0.095 0.000 1.248 296 W CB -0.104 29.366 29.460 0.017 0.000 1.117 296 W HN 0.043 nan 8.180 nan 0.000 0.568 297 I N 0.859 121.175 120.570 -0.424 0.000 2.248 297 I HA -0.309 3.865 4.170 0.006 0.000 0.248 297 I C 2.323 178.023 176.117 -0.696 0.000 1.107 297 I CA 1.952 62.791 61.300 -0.768 0.000 1.373 297 I CB -0.575 37.215 38.000 -0.350 0.000 1.055 297 I HN -0.013 nan 8.210 nan 0.000 0.418 298 E N 0.394 120.329 120.200 -0.441 0.000 2.107 298 E HA -0.177 4.177 4.350 0.006 0.000 0.191 298 E C 2.007 178.345 176.600 -0.436 0.000 0.982 298 E CA 1.432 57.589 56.400 -0.406 0.000 0.809 298 E CB -0.256 29.224 29.700 -0.367 0.000 0.756 298 E HN 0.480 nan 8.360 nan 0.000 0.459 299 Y N -0.360 119.681 120.300 -0.431 0.000 2.145 299 Y HA -0.079 4.474 4.550 0.006 0.000 0.286 299 Y C 2.359 178.022 175.900 -0.396 0.000 1.145 299 Y CA 1.374 59.271 58.100 -0.339 0.000 1.148 299 Y CB -0.780 37.563 38.460 -0.195 0.000 0.981 299 Y HN 0.194 nan 8.280 nan 0.000 0.507 300 G N 0.050 108.444 108.800 -0.677 0.000 2.469 300 G HA2 -0.293 3.670 3.960 0.006 0.000 0.219 300 G HA3 -0.293 3.670 3.960 0.006 0.000 0.219 300 G C 1.606 176.364 174.900 -0.237 0.000 1.150 300 G CA 1.250 46.015 45.100 -0.558 0.000 0.763 300 G HN 0.329 nan 8.290 nan 0.000 0.561 301 K N -0.212 120.016 120.400 -0.286 0.000 2.148 301 K HA -0.011 4.313 4.320 0.006 0.000 0.204 301 K C 2.553 179.170 176.600 0.030 0.000 1.050 301 K CA 1.107 57.358 56.287 -0.059 0.000 0.942 301 K CB -0.040 32.367 32.500 -0.155 0.000 0.724 301 K HN 0.338 nan 8.250 nan 0.000 0.446 302 Q N -0.148 119.612 119.800 -0.067 0.000 2.356 302 Q HA 0.186 4.530 4.340 0.006 0.000 0.205 302 Q C -0.139 175.853 176.000 -0.014 0.000 0.901 302 Q CA -0.324 55.449 55.803 -0.050 0.000 0.938 302 Q CB 0.798 29.451 28.738 -0.141 0.000 1.081 302 Q HN 0.177 nan 8.270 nan 0.000 0.517 303 A N 1.236 124.070 122.820 0.023 0.000 2.548 303 A HA 0.136 4.460 4.320 0.006 0.000 0.247 303 A C 0.176 177.809 177.584 0.082 0.000 1.067 303 A CA 0.007 52.091 52.037 0.078 0.000 0.757 303 A CB 0.198 19.277 19.000 0.132 0.000 0.996 303 A HN 0.081 nan 8.150 nan 0.000 0.504 304 V N 5.464 125.431 119.914 0.087 0.000 2.405 304 V HA 0.171 4.294 4.120 0.006 0.000 0.264 304 V C 0.441 176.597 176.094 0.104 0.000 1.048 304 V CA 0.243 62.597 62.300 0.089 0.000 0.966 304 V CB -0.066 31.811 31.823 0.089 0.000 1.015 304 V HN 0.682 nan 8.190 nan 0.000 0.477 305 L N 4.144 125.427 121.223 0.099 0.000 2.352 305 L HA 0.483 4.827 4.340 0.006 0.000 0.269 305 L C 0.499 177.432 176.870 0.105 0.000 1.034 305 L CA -0.563 54.341 54.840 0.106 0.000 0.806 305 L CB 1.650 43.775 42.059 0.110 0.000 1.244 305 L HN 0.698 nan 8.230 nan 0.000 0.447 306 C N 1.332 120.703 119.300 0.118 0.000 2.638 306 C HA 0.071 4.534 4.460 0.006 0.000 0.410 306 C C 1.678 176.753 174.990 0.141 0.000 1.404 306 C CA -0.115 58.992 59.018 0.147 0.000 1.651 306 C CB -0.443 27.421 27.740 0.207 0.000 2.495 306 C HN 0.913 nan 8.230 nan 0.000 0.606 307 S N 2.818 118.602 115.700 0.140 0.000 2.556 307 S HA -0.009 4.464 4.470 0.006 0.000 0.216 307 S C 1.089 175.756 174.600 0.112 0.000 0.970 307 S CA 0.452 58.720 58.200 0.113 0.000 0.912 307 S CB -0.598 62.661 63.200 0.099 0.000 0.790 307 S HN 1.142 nan 8.310 nan 0.000 0.504 308 C N -0.672 118.713 119.300 0.142 0.000 3.183 308 C HA 0.836 5.300 4.460 0.006 0.000 0.285 308 C C 1.559 176.599 174.990 0.083 0.000 1.313 308 C CA 0.170 59.256 59.018 0.113 0.000 1.711 308 C CB -0.969 26.852 27.740 0.135 0.000 2.135 308 C HN 0.800 nan 8.230 nan 0.000 0.651 309 R N 0.472 121.029 120.500 0.096 0.000 3.763 309 R HA -0.202 4.142 4.340 0.006 0.000 0.449 309 R C 1.001 177.329 176.300 0.047 0.000 1.030 309 R CA 1.613 57.755 56.100 0.069 0.000 1.126 309 R CB -3.424 26.908 30.300 0.052 0.000 1.786 309 R HN 0.778 nan 8.270 nan 0.000 0.522 310 K N -0.182 120.235 120.400 0.028 0.000 2.116 310 K HA -0.005 4.319 4.320 0.006 0.000 0.203 310 K C 0.460 177.092 176.600 0.053 0.000 1.052 310 K CA 0.851 57.116 56.287 -0.036 0.000 0.952 310 K CB 0.161 32.480 32.500 -0.302 0.000 0.729 310 K HN 0.551 nan 8.250 nan 0.000 0.446 311 D N 0.275 120.758 120.400 0.137 0.000 2.392 311 D HA 0.110 4.754 4.640 0.006 0.000 0.228 311 D C 0.481 176.852 176.300 0.117 0.000 1.074 311 D CA -0.151 53.936 54.000 0.144 0.000 0.838 311 D CB 0.949 41.868 40.800 0.197 0.000 1.067 311 D HN -0.147 nan 8.370 nan 0.000 0.511 312 M N 2.607 122.264 119.600 0.095 0.000 2.428 312 M HA 0.124 4.608 4.480 0.006 0.000 0.239 312 M C 0.026 176.380 176.300 0.089 0.000 1.121 312 M CA 0.027 55.378 55.300 0.085 0.000 1.019 312 M CB 0.333 32.975 32.600 0.070 0.000 1.485 312 M HN 0.180 nan 8.290 nan 0.000 0.484 313 V N 2.528 122.500 119.914 0.096 0.000 2.439 313 V HA 0.124 4.248 4.120 0.006 0.000 0.271 313 V C 0.260 176.421 176.094 0.111 0.000 1.040 313 V CA 0.074 62.431 62.300 0.095 0.000 1.002 313 V CB 0.221 32.096 31.823 0.088 0.000 1.000 313 V HN 0.251 nan 8.190 nan 0.000 0.477 314 K N 5.807 126.276 120.400 0.116 0.000 2.581 314 K HA 0.571 4.894 4.320 0.006 0.000 0.249 314 K C -1.532 175.161 176.600 0.156 0.000 0.966 314 K CA -0.663 55.706 56.287 0.137 0.000 0.811 314 K CB 1.667 34.241 32.500 0.123 0.000 1.223 314 K HN 0.553 nan 8.250 nan 0.000 0.438 315 I N 2.585 123.276 120.570 0.201 0.000 2.336 315 I HA 0.124 4.298 4.170 0.006 0.000 0.292 315 I C 0.248 176.534 176.117 0.282 0.000 0.991 315 I CA -0.585 60.865 61.300 0.250 0.000 1.227 315 I CB 1.940 40.128 38.000 0.314 0.000 1.366 315 I HN 0.575 nan 8.210 nan 0.000 0.466 316 S N 6.505 122.366 115.700 0.268 0.000 2.515 316 S HA 0.097 4.571 4.470 0.006 0.000 0.285 316 S C 1.157 175.987 174.600 0.384 0.000 1.265 316 S CA -0.412 57.961 58.200 0.289 0.000 1.079 316 S CB 0.364 63.700 63.200 0.227 0.000 0.877 316 S HN 0.501 nan 8.310 nan 0.000 0.493 317 M N 3.462 123.303 119.600 0.402 0.000 2.595 317 M HA 0.034 4.518 4.480 0.006 0.000 0.248 317 M C 1.656 178.109 176.300 0.256 0.000 1.119 317 M CA 0.414 55.922 55.300 0.347 0.000 1.079 317 M CB -1.147 31.537 32.600 0.140 0.000 1.472 317 M HN 0.711 nan 8.290 nan 0.000 0.501 318 D N 0.337 120.966 120.400 0.382 0.000 2.116 318 D HA -0.173 4.471 4.640 0.006 0.000 0.193 318 D C 1.949 178.356 176.300 0.177 0.000 0.998 318 D CA 1.422 55.670 54.000 0.412 0.000 0.836 318 D CB 0.355 41.417 40.800 0.437 0.000 0.951 318 D HN 0.199 nan 8.370 nan 0.000 0.449 319 V N 0.032 119.984 119.914 0.063 0.000 2.407 319 V HA -0.229 3.895 4.120 0.006 0.000 0.248 319 V C 2.017 178.009 176.094 -0.170 0.000 1.055 319 V CA 1.466 63.687 62.300 -0.132 0.000 1.049 319 V CB -0.534 31.130 31.823 -0.266 0.000 0.662 319 V HN 0.125 nan 8.190 nan 0.000 0.455 320 F N -0.498 119.513 119.950 0.103 0.000 2.206 320 F HA -0.073 4.458 4.527 0.006 0.000 0.298 320 F C 2.287 178.143 175.800 0.093 0.000 1.090 320 F CA 1.847 59.968 58.000 0.202 0.000 1.323 320 F CB -0.473 38.630 39.000 0.172 0.000 1.028 320 F HN 0.033 nan 8.300 nan 0.000 0.492 321 V N -0.303 119.654 119.914 0.070 0.000 2.488 321 V HA -0.177 3.946 4.120 0.006 0.000 0.246 321 V C 2.379 178.491 176.094 0.029 0.000 1.046 321 V CA 1.417 63.676 62.300 -0.070 0.000 1.053 321 V CB -0.570 30.971 31.823 -0.471 0.000 0.679 321 V HN 0.198 nan 8.190 nan 0.000 0.458 322 R N 0.272 120.736 120.500 -0.060 0.000 2.073 322 R HA -0.204 4.140 4.340 0.006 0.000 0.234 322 R C 2.469 178.642 176.300 -0.211 0.000 1.134 322 R CA 2.097 58.028 56.100 -0.282 0.000 0.952 322 R CB -0.203 29.835 30.300 -0.436 0.000 0.850 322 R HN 0.470 nan 8.270 nan 0.000 0.433 323 K N -0.753 119.505 120.400 -0.236 0.000 2.076 323 K HA -0.082 4.242 4.320 0.006 0.000 0.204 323 K C 1.290 177.619 176.600 -0.452 0.000 1.051 323 K CA 1.343 57.371 56.287 -0.432 0.000 0.949 323 K CB 0.102 32.195 32.500 -0.677 0.000 0.726 323 K HN 0.110 nan 8.250 nan 0.000 0.443 324 F N 0.117 120.066 119.950 -0.001 0.000 2.704 324 F HA 0.225 4.756 4.527 0.006 0.000 0.304 324 F C 0.452 176.247 175.800 -0.009 0.000 1.094 324 F CA -0.243 57.765 58.000 0.013 0.000 1.275 324 F CB 0.876 39.911 39.000 0.058 0.000 1.073 324 F HN -0.070 nan 8.300 nan 0.000 0.586 325 Q N 0.648 120.520 119.800 0.120 0.000 2.632 325 Q HA 0.140 4.484 4.340 0.006 0.000 0.352 325 Q C -2.041 173.999 176.000 0.067 0.000 0.821 325 Q CA -1.253 54.590 55.803 0.067 0.000 1.060 325 Q CB 0.807 29.555 28.738 0.016 0.000 1.429 325 Q HN 0.052 nan 8.270 nan 0.000 0.391 326 P HA -0.208 nan 4.420 nan 0.000 0.218 326 P C 0.447 177.806 177.300 0.098 0.000 1.148 326 P CA 1.378 64.508 63.100 0.049 0.000 0.822 326 P CB 0.482 32.175 31.700 -0.012 0.000 0.784 327 E N 0.989 121.231 120.200 0.071 0.000 2.065 327 E HA -0.191 4.163 4.350 0.006 0.000 0.201 327 E C 1.982 178.641 176.600 0.099 0.000 1.016 327 E CA 1.479 57.921 56.400 0.069 0.000 0.818 327 E CB -0.956 28.770 29.700 0.045 0.000 0.749 327 E HN 0.417 nan 8.360 nan 0.000 0.453 328 R N -0.779 119.786 120.500 0.109 0.000 2.317 328 R HA 0.115 4.458 4.340 0.006 0.000 0.208 328 R C 1.566 177.987 176.300 0.201 0.000 0.914 328 R CA 0.108 56.279 56.100 0.119 0.000 1.060 328 R CB -0.149 30.195 30.300 0.073 0.000 1.015 328 R HN 0.195 nan 8.270 nan 0.000 0.498 329 Y N 2.309 122.680 120.300 0.119 0.000 2.097 329 Y HA -0.292 4.262 4.550 0.006 0.000 0.282 329 Y C 2.321 178.360 175.900 0.232 0.000 1.152 329 Y CA 1.746 59.968 58.100 0.204 0.000 1.136 329 Y CB -0.001 38.537 38.460 0.131 0.000 0.975 329 Y HN -0.261 nan 8.280 nan 0.000 0.498 330 K N -0.005 120.441 120.400 0.078 0.000 2.097 330 K HA -0.114 4.210 4.320 0.006 0.000 0.205 330 K C 2.008 178.577 176.600 -0.052 0.000 1.050 330 K CA 1.130 57.395 56.287 -0.036 0.000 0.938 330 K CB -1.063 31.473 32.500 0.059 0.000 0.718 330 K HN 0.488 nan 8.250 nan 0.000 0.442 331 L N -0.694 120.542 121.223 0.020 0.000 2.005 331 L HA -0.021 4.323 4.340 0.006 0.000 0.207 331 L C 2.150 179.033 176.870 0.021 0.000 1.072 331 L CA 1.964 56.816 54.840 0.020 0.000 0.744 331 L CB -0.619 41.471 42.059 0.052 0.000 0.895 331 L HN 0.499 nan 8.230 nan 0.000 0.433 332 W N 0.801 122.032 121.300 -0.116 0.000 2.318 332 W HA -0.309 4.355 4.660 0.006 0.000 0.313 332 W C 2.571 178.983 176.519 -0.177 0.000 1.221 332 W CA 2.344 59.612 57.345 -0.128 0.000 1.266 332 W CB -0.241 29.156 29.460 -0.105 0.000 1.150 332 W HN 0.021 nan 8.180 nan 0.000 0.496 333 K N 0.345 120.515 120.400 -0.384 0.000 2.097 333 K HA -0.036 4.287 4.320 0.006 0.000 0.206 333 K C 2.100 178.474 176.600 -0.378 0.000 1.049 333 K CA 1.727 57.675 56.287 -0.565 0.000 0.933 333 K CB -0.934 31.241 32.500 -0.543 0.000 0.717 333 K HN 0.108 nan 8.250 nan 0.000 0.442 334 A N -0.374 122.302 122.820 -0.240 0.000 2.239 334 A HA 0.174 4.498 4.320 0.006 0.000 0.209 334 A C 1.182 178.661 177.584 -0.175 0.000 1.171 334 A CA 0.936 52.872 52.037 -0.168 0.000 0.768 334 A CB -0.827 18.113 19.000 -0.100 0.000 0.790 334 A HN 0.428 nan 8.150 nan 0.000 0.478 335 G N -2.709 105.944 108.800 -0.245 0.000 2.246 335 G HA2 -0.053 3.911 3.960 0.006 0.000 0.273 335 G HA3 -0.053 3.911 3.960 0.006 0.000 0.273 335 G C 0.574 175.408 174.900 -0.110 0.000 1.055 335 G CA 1.087 46.059 45.100 -0.214 0.000 0.851 335 G HN 1.398 nan 8.290 nan 0.000 0.500 336 K N -0.519 119.838 120.400 -0.072 0.000 2.413 336 K HA 0.463 4.786 4.320 0.006 0.000 0.204 336 K C 0.586 177.188 176.600 0.003 0.000 1.041 336 K CA 0.702 56.970 56.287 -0.032 0.000 1.082 336 K CB 0.375 32.858 32.500 -0.028 0.000 0.871 336 K HN 0.409 nan 8.250 nan 0.000 0.535 337 D N 1.372 121.796 120.400 0.040 0.000 2.422 337 D HA 0.092 4.736 4.640 0.006 0.000 0.227 337 D C -0.486 175.839 176.300 0.042 0.000 1.190 337 D CA -0.348 53.700 54.000 0.081 0.000 0.905 337 D CB 0.238 41.164 40.800 0.211 0.000 1.034 337 D HN 0.174 nan 8.370 nan 0.000 0.507 338 N N 2.233 120.937 118.700 0.006 0.000 2.295 338 N HA 0.012 4.755 4.740 0.006 0.000 0.221 338 N C -0.328 175.159 175.510 -0.038 0.000 1.129 338 N CA -0.018 53.021 53.050 -0.017 0.000 0.836 338 N CB 0.405 38.881 38.487 -0.019 0.000 1.040 338 N HN 0.304 nan 8.380 nan 0.000 0.494 339 T N 0.793 115.320 114.554 -0.046 0.000 2.905 339 T HA 0.031 4.385 4.350 0.006 0.000 0.299 339 T C 0.666 175.295 174.700 -0.117 0.000 1.024 339 T CA 0.221 62.272 62.100 -0.082 0.000 1.151 339 T CB 1.030 69.837 68.868 -0.100 0.000 0.987 339 T HN -0.163 nan 8.240 nan 0.000 0.535 340 V N 5.529 125.367 119.914 -0.127 0.000 2.439 340 V HA 0.320 4.444 4.120 0.006 0.000 0.282 340 V C 0.645 176.597 176.094 -0.237 0.000 1.039 340 V CA -0.776 61.427 62.300 -0.161 0.000 0.913 340 V CB 1.079 32.830 31.823 -0.120 0.000 0.983 340 V HN 0.737 nan 8.190 nan 0.000 0.460 341 I N 3.727 124.085 120.570 -0.354 0.000 2.529 341 I HA 0.200 4.374 4.170 0.006 0.000 0.284 341 I C 0.021 175.838 176.117 -0.501 0.000 1.082 341 I CA 0.058 61.044 61.300 -0.523 0.000 1.406 341 I CB 0.788 38.260 38.000 -0.880 0.000 1.405 341 I HN 0.578 nan 8.210 nan 0.000 0.548 342 D N 5.255 125.433 120.400 -0.369 0.000 2.427 342 D HA 0.158 4.802 4.640 0.006 0.000 0.226 342 D C 0.955 177.159 176.300 -0.160 0.000 1.076 342 D CA -0.260 53.601 54.000 -0.231 0.000 0.849 342 D CB 0.632 41.368 40.800 -0.107 0.000 1.052 342 D HN 0.377 nan 8.370 nan 0.000 0.515 343 H N 1.862 120.961 119.070 0.049 0.000 2.491 343 H HA -0.066 4.494 4.556 0.006 0.000 0.290 343 H C 1.645 177.073 175.328 0.166 0.000 1.050 343 H CA 1.598 57.740 56.048 0.157 0.000 1.309 343 H CB 0.004 29.848 29.762 0.138 0.000 1.392 343 H HN 0.498 nan 8.280 nan 0.000 0.554 344 T N -1.581 113.084 114.554 0.185 0.000 3.088 344 T HA 0.047 4.400 4.350 0.006 0.000 0.259 344 T C 0.989 175.872 174.700 0.304 0.000 1.122 344 T CA -0.101 62.090 62.100 0.153 0.000 1.095 344 T CB -0.272 68.629 68.868 0.055 0.000 0.930 344 T HN -0.024 nan 8.240 nan 0.000 0.508 345 L N 4.040 125.382 121.223 0.198 0.000 2.319 345 L HA 0.380 4.724 4.340 0.006 0.000 0.280 345 L C -2.008 174.853 176.870 -0.015 0.000 1.099 345 L CA -2.319 52.578 54.840 0.094 0.000 0.828 345 L CB 0.982 43.052 42.059 0.018 0.000 1.150 345 L HN 0.051 nan 8.230 nan 0.000 0.442 346 P HA 0.036 nan 4.420 nan 0.000 0.274 346 P C -0.439 176.771 177.300 -0.150 0.000 1.246 346 P CA -0.473 62.447 63.100 -0.301 0.000 0.795 346 P CB 0.597 32.222 31.700 -0.125 0.000 1.006 347 T N 1.260 115.738 114.554 -0.126 0.000 2.926 347 T HA 0.131 4.485 4.350 0.006 0.000 0.307 347 T C -1.401 173.288 174.700 -0.019 0.000 1.059 347 T CA -1.403 60.677 62.100 -0.032 0.000 1.122 347 T CB -0.355 68.521 68.868 0.013 0.000 0.972 347 T HN 0.247 nan 8.240 nan 0.000 0.545 348 P HA -0.109 nan 4.420 nan 0.000 0.217 348 P C 0.918 178.220 177.300 0.004 0.000 1.151 348 P CA 1.182 64.279 63.100 -0.005 0.000 0.849 348 P CB 0.106 31.802 31.700 -0.007 0.000 0.787 349 E N -0.725 119.478 120.200 0.005 0.000 2.401 349 E HA -0.067 4.287 4.350 0.006 0.000 0.199 349 E C 1.871 178.516 176.600 0.074 0.000 1.023 349 E CA 1.020 57.432 56.400 0.019 0.000 0.859 349 E CB -0.776 28.929 29.700 0.010 0.000 0.780 349 E HN 0.236 nan 8.360 nan 0.000 0.523 350 A N 0.612 123.489 122.820 0.094 0.000 2.208 350 A HA 0.243 4.566 4.320 0.006 0.000 0.209 350 A C 2.189 179.870 177.584 0.163 0.000 1.161 350 A CA 0.825 52.989 52.037 0.212 0.000 0.782 350 A CB -0.297 18.759 19.000 0.094 0.000 0.816 350 A HN 0.273 nan 8.150 nan 0.000 0.477 351 A N 0.223 123.070 122.820 0.046 0.000 1.940 351 A HA -0.214 4.110 4.320 0.006 0.000 0.219 351 A C 1.899 179.452 177.584 -0.052 0.000 1.176 351 A CA 1.710 53.750 52.037 0.005 0.000 0.631 351 A CB -0.531 18.460 19.000 -0.014 0.000 0.814 351 A HN 0.643 nan 8.150 nan 0.000 0.446 352 E N -1.107 118.992 120.200 -0.168 0.000 2.136 352 E HA -0.254 4.100 4.350 0.006 0.000 0.202 352 E C 1.149 177.481 176.600 -0.445 0.000 1.019 352 E CA 1.908 58.064 56.400 -0.407 0.000 0.819 352 E CB -0.206 29.056 29.700 -0.729 0.000 0.739 352 E HN 0.725 nan 8.360 nan 0.000 0.458 353 F N -0.423 119.543 119.950 0.028 0.000 2.721 353 F HA 0.273 4.804 4.527 0.006 0.000 0.301 353 F C 0.830 176.658 175.800 0.045 0.000 1.096 353 F CA -0.194 57.842 58.000 0.060 0.000 1.308 353 F CB 0.295 39.371 39.000 0.127 0.000 1.086 353 F HN -0.111 nan 8.300 nan 0.000 0.587 354 L N 0.000 121.321 121.223 0.163 0.000 2.949 354 L HA 0.000 4.344 4.340 0.006 0.000 0.249 354 L CA 0.000 54.900 54.840 0.100 0.000 0.813 354 L CB 0.000 42.105 42.059 0.077 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502