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 2oq6_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 PEAAEFLK 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 0.000 176.840 176.870 -0.050 0.000 1.165 8 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 8 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 9 N N 3.915 122.585 118.700 -0.050 0.000 2.699 9 N HA -0.149 4.595 4.740 0.006 0.000 0.256 9 N C -1.622 173.853 175.510 -0.059 0.000 0.993 9 N CA 0.987 53.999 53.050 -0.064 0.000 0.759 9 N CB 0.104 38.531 38.487 -0.100 0.000 0.906 9 N HN 0.537 nan 8.380 nan 0.000 0.541 10 P HA -0.146 nan 4.420 nan 0.000 0.220 10 P C 1.183 178.477 177.300 -0.011 0.000 1.148 10 P CA 1.602 64.690 63.100 -0.020 0.000 0.803 10 P CB -0.243 31.451 31.700 -0.010 0.000 0.782 11 S N -0.144 115.546 115.700 -0.016 0.000 2.481 11 S HA 0.177 4.650 4.470 0.006 0.000 0.231 11 S C 1.467 176.063 174.600 -0.006 0.000 0.996 11 S CA 0.588 58.782 58.200 -0.010 0.000 0.942 11 S CB -1.184 62.006 63.200 -0.018 0.000 0.768 11 S HN 0.286 nan 8.310 nan 0.000 0.520 12 A N 0.604 123.410 122.820 -0.024 0.000 2.832 12 A HA -0.170 4.153 4.320 0.006 0.000 0.280 12 A C 0.450 178.026 177.584 -0.013 0.000 1.464 12 A CA 0.703 52.722 52.037 -0.030 0.000 0.804 12 A CB -1.857 17.152 19.000 0.015 0.000 1.020 12 A HN 0.474 nan 8.150 nan 0.000 0.563 13 R N -0.582 119.905 120.500 -0.022 0.000 2.531 13 R HA 0.516 4.859 4.340 0.006 0.000 0.273 13 R C 0.552 176.847 176.300 -0.009 0.000 1.070 13 R CA -0.706 55.386 56.100 -0.013 0.000 1.112 13 R CB 0.291 30.577 30.300 -0.024 0.000 1.049 13 R HN 0.548 nan 8.270 nan 0.000 0.508 14 I N 3.620 124.197 120.570 0.013 0.000 2.587 14 I HA -0.009 4.165 4.170 0.006 0.000 0.284 14 I C 0.797 176.905 176.117 -0.014 0.000 1.134 14 I CA 0.691 62.006 61.300 0.024 0.000 1.410 14 I CB 0.256 38.278 38.000 0.036 0.000 1.392 14 I HN 0.215 nan 8.210 nan 0.000 0.545 15 M N 5.474 125.071 119.600 -0.005 0.000 2.423 15 M HA 0.401 4.885 4.480 0.006 0.000 0.335 15 M C -0.283 175.914 176.300 -0.172 0.000 1.177 15 M CA -0.366 54.851 55.300 -0.140 0.000 1.038 15 M CB 1.804 34.297 32.600 -0.178 0.000 1.641 15 M HN 0.449 nan 8.290 nan 0.000 0.455 16 T N 2.135 116.481 114.554 -0.347 0.000 2.841 16 T HA 0.714 5.067 4.350 0.006 0.000 0.283 16 T C -1.149 173.285 174.700 -0.443 0.000 1.000 16 T CA -0.405 61.550 62.100 -0.241 0.000 0.977 16 T CB 0.835 69.642 68.868 -0.102 0.000 0.979 16 T HN 0.304 nan 8.240 nan 0.000 0.446 17 F N 1.412 121.362 119.950 0.001 0.000 2.551 17 F HA 0.519 5.050 4.527 0.006 0.000 0.316 17 F C -0.735 175.003 175.800 -0.104 0.000 1.089 17 F CA -1.047 57.030 58.000 0.128 0.000 0.915 17 F CB 1.699 40.877 39.000 0.296 0.000 1.186 17 F HN 0.517 nan 8.300 nan 0.000 0.456 18 Y N 2.684 123.126 120.300 0.237 0.000 2.748 18 Y HA 0.331 4.884 4.550 0.006 0.000 0.359 18 Y C -2.257 173.666 175.900 0.038 0.000 1.030 18 Y CA -2.513 55.627 58.100 0.067 0.000 1.169 18 Y CB -0.018 38.455 38.460 0.022 0.000 1.127 18 Y HN 0.261 nan 8.280 nan 0.000 0.644 19 P HA 0.085 nan 4.420 nan 0.000 0.271 19 P C 0.253 177.486 177.300 -0.112 0.000 1.218 19 P CA -0.102 62.947 63.100 -0.084 0.000 0.780 19 P CB 1.192 32.572 31.700 -0.533 0.000 0.901 20 T N -0.825 113.700 114.554 -0.049 0.000 2.766 20 T HA 0.082 4.436 4.350 0.006 0.000 0.295 20 T C 1.280 175.937 174.700 -0.071 0.000 1.024 20 T CA -0.537 61.533 62.100 -0.049 0.000 1.018 20 T CB 0.231 69.095 68.868 -0.005 0.000 1.002 20 T HN 0.283 nan 8.240 nan 0.000 0.532 21 M N 1.418 120.992 119.600 -0.042 0.000 2.159 21 M HA 0.023 4.507 4.480 0.006 0.000 0.263 21 M C 2.484 178.822 176.300 0.063 0.000 1.063 21 M CA 2.295 57.601 55.300 0.011 0.000 1.110 21 M CB -1.546 31.076 32.600 0.038 0.000 1.374 21 M HN 0.948 nan 8.290 nan 0.000 0.411 22 E N 0.158 120.383 120.200 0.042 0.000 2.051 22 E HA -0.237 4.117 4.350 0.006 0.000 0.192 22 E C 1.866 178.499 176.600 0.056 0.000 0.991 22 E CA 1.942 58.371 56.400 0.049 0.000 0.799 22 E CB -1.169 28.554 29.700 0.039 0.000 0.748 22 E HN 0.828 nan 8.360 nan 0.000 0.449 23 E N -1.195 119.029 120.200 0.041 0.000 2.072 23 E HA -0.030 4.324 4.350 0.006 0.000 0.191 23 E C 1.940 178.550 176.600 0.017 0.000 0.985 23 E CA 0.930 57.367 56.400 0.060 0.000 0.801 23 E CB -0.231 29.504 29.700 0.058 0.000 0.750 23 E HN 0.529 nan 8.360 nan 0.000 0.452 24 F N 2.021 121.801 119.950 -0.282 0.000 2.161 24 F HA -0.162 4.368 4.527 0.006 0.000 0.300 24 F C 2.136 177.909 175.800 -0.045 0.000 1.089 24 F CA 1.378 59.142 58.000 -0.394 0.000 1.282 24 F CB 0.024 38.685 39.000 -0.566 0.000 1.010 24 F HN -0.162 nan 8.300 nan 0.000 0.485 25 R N -0.322 120.192 120.500 0.024 0.000 2.091 25 R HA -0.185 4.159 4.340 0.006 0.000 0.238 25 R C 0.623 176.914 176.300 -0.014 0.000 1.136 25 R CA 1.242 57.348 56.100 0.009 0.000 0.959 25 R CB -0.717 29.617 30.300 0.057 0.000 0.856 25 R HN 0.140 nan 8.270 nan 0.000 0.437 26 N N 0.818 119.522 118.700 0.008 0.000 2.500 26 N HA -0.047 4.697 4.740 0.006 0.000 0.236 26 N C 0.362 175.823 175.510 -0.082 0.000 1.022 26 N CA -0.056 52.981 53.050 -0.021 0.000 0.935 26 N CB 0.496 38.989 38.487 0.010 0.000 1.147 26 N HN -0.030 nan 8.380 nan 0.000 0.512 27 F N 3.574 123.278 119.950 -0.411 0.000 2.043 27 F HA -0.221 4.309 4.527 0.006 0.000 0.297 27 F C 2.080 177.520 175.800 -0.600 0.000 1.121 27 F CA 1.688 59.195 58.000 -0.821 0.000 1.199 27 F CB -0.346 37.966 39.000 -1.146 0.000 0.968 27 F HN 0.418 nan 8.300 nan 0.000 0.478 28 S N 0.179 115.580 115.700 -0.498 0.000 2.370 28 S HA -0.228 4.245 4.470 0.006 0.000 0.226 28 S C 2.094 176.495 174.600 -0.332 0.000 1.033 28 S CA 1.361 59.269 58.200 -0.486 0.000 1.011 28 S CB -0.467 62.607 63.200 -0.210 0.000 0.852 28 S HN 0.395 nan 8.310 nan 0.000 0.457 29 R N -0.431 119.973 120.500 -0.160 0.000 2.091 29 R HA -0.144 4.199 4.340 0.006 0.000 0.238 29 R C 2.144 178.466 176.300 0.036 0.000 1.136 29 R CA 1.500 57.614 56.100 0.024 0.000 0.959 29 R CB -0.413 29.949 30.300 0.104 0.000 0.856 29 R HN 0.452 nan 8.270 nan 0.000 0.437 30 Y N 0.627 120.809 120.300 -0.197 0.000 2.293 30 Y HA -0.159 4.394 4.550 0.006 0.000 0.291 30 Y C 1.905 177.632 175.900 -0.289 0.000 1.137 30 Y CA 1.164 59.152 58.100 -0.186 0.000 1.202 30 Y CB 0.110 38.537 38.460 -0.055 0.000 0.990 30 Y HN 0.072 nan 8.280 nan 0.000 0.537 31 I N -0.286 120.007 120.570 -0.462 0.000 2.252 31 I HA -0.278 3.896 4.170 0.006 0.000 0.245 31 I C 2.617 178.574 176.117 -0.268 0.000 1.102 31 I CA 1.452 62.485 61.300 -0.446 0.000 1.385 31 I CB -1.917 35.682 38.000 -0.668 0.000 1.064 31 I HN 0.263 nan 8.210 nan 0.000 0.414 32 A N 0.361 123.064 122.820 -0.195 0.000 1.908 32 A HA -0.296 4.028 4.320 0.006 0.000 0.218 32 A C 2.384 179.883 177.584 -0.142 0.000 1.181 32 A CA 1.715 53.719 52.037 -0.056 0.000 0.627 32 A CB -1.210 17.859 19.000 0.115 0.000 0.818 32 A HN 0.474 nan 8.150 nan 0.000 0.445 33 Y N 1.523 121.494 120.300 -0.547 0.000 2.097 33 Y HA -0.260 4.293 4.550 0.006 0.000 0.282 33 Y C 2.141 177.595 175.900 -0.743 0.000 1.152 33 Y CA 2.091 59.541 58.100 -1.083 0.000 1.136 33 Y CB -0.412 37.118 38.460 -1.549 0.000 0.975 33 Y HN 0.448 nan 8.280 nan 0.000 0.498 34 I N -1.740 118.265 120.570 -0.941 0.000 2.394 34 I HA -0.182 3.991 4.170 0.006 0.000 0.251 34 I C 1.825 177.687 176.117 -0.426 0.000 1.136 34 I CA 1.859 62.581 61.300 -0.963 0.000 1.425 34 I CB -0.667 36.705 38.000 -1.047 0.000 1.079 34 I HN 0.243 nan 8.210 nan 0.000 0.425 35 E N 1.921 121.971 120.200 -0.249 0.000 2.110 35 E HA -0.183 4.171 4.350 0.006 0.000 0.193 35 E C 2.425 178.960 176.600 -0.109 0.000 0.988 35 E CA 1.724 58.056 56.400 -0.114 0.000 0.804 35 E CB -0.155 29.403 29.700 -0.237 0.000 0.745 35 E HN 0.759 nan 8.360 nan 0.000 0.458 36 S N 0.874 116.438 115.700 -0.226 0.000 2.442 36 S HA -0.132 4.341 4.470 0.006 0.000 0.236 36 S C 1.724 176.219 174.600 -0.175 0.000 1.007 36 S CA 0.725 58.833 58.200 -0.154 0.000 0.965 36 S CB 0.021 63.154 63.200 -0.111 0.000 0.773 36 S HN 0.114 nan 8.310 nan 0.000 0.504 37 Q N 0.606 120.231 119.800 -0.292 0.000 2.403 37 Q HA 0.270 4.614 4.340 0.006 0.000 0.203 37 Q C 1.445 177.420 176.000 -0.041 0.000 0.932 37 Q CA 0.638 56.344 55.803 -0.161 0.000 0.945 37 Q CB -0.087 28.554 28.738 -0.163 0.000 1.045 37 Q HN 0.817 nan 8.270 nan 0.000 0.511 38 G N 0.510 109.305 108.800 -0.007 0.000 2.143 38 G HA2 -0.359 3.604 3.960 0.006 0.000 0.249 38 G HA3 -0.359 3.604 3.960 0.006 0.000 0.249 38 G C 1.023 175.784 174.900 -0.232 0.000 0.981 38 G CA 0.610 45.647 45.100 -0.106 0.000 0.665 38 G HN 0.482 nan 8.290 nan 0.000 0.528 39 A N 0.770 123.552 122.820 -0.063 0.000 1.933 39 A HA -0.054 4.269 4.320 0.006 0.000 0.218 39 A C 2.078 179.343 177.584 -0.533 0.000 1.175 39 A CA 2.242 54.234 52.037 -0.075 0.000 0.628 39 A CB -0.768 18.357 19.000 0.208 0.000 0.814 39 A HN 1.269 nan 8.150 nan 0.000 0.444 40 H N -0.479 117.991 119.070 -1.000 0.000 2.489 40 H HA -0.049 4.510 4.556 0.006 0.000 0.295 40 H C 1.785 176.740 175.328 -0.621 0.000 1.082 40 H CA 1.346 56.465 56.048 -1.548 0.000 1.295 40 H CB -0.558 28.619 29.762 -0.975 0.000 1.380 40 H HN 0.529 nan 8.280 nan 0.000 0.548 41 R N 0.700 120.701 120.500 -0.831 0.000 2.120 41 R HA 0.019 4.362 4.340 0.006 0.000 0.234 41 R C 2.527 178.708 176.300 -0.200 0.000 1.123 41 R CA 1.104 56.938 56.100 -0.445 0.000 0.975 41 R CB -0.156 29.908 30.300 -0.393 0.000 0.866 41 R HN 0.432 nan 8.270 nan 0.000 0.446 42 A N -0.125 122.593 122.820 -0.171 0.000 2.066 42 A HA 0.101 4.424 4.320 0.006 0.000 0.218 42 A C 1.774 179.400 177.584 0.070 0.000 1.157 42 A CA 1.297 53.324 52.037 -0.017 0.000 0.670 42 A CB -0.229 18.777 19.000 0.010 0.000 0.804 42 A HN 0.471 nan 8.150 nan 0.000 0.453 43 G N -2.685 106.146 108.800 0.050 0.000 2.253 43 G HA2 -0.147 3.817 3.960 0.006 0.000 0.251 43 G HA3 -0.147 3.817 3.960 0.006 0.000 0.251 43 G C -0.043 175.071 174.900 0.357 0.000 0.998 43 G CA 0.540 45.759 45.100 0.198 0.000 0.621 43 G HN 1.218 nan 8.290 nan 0.000 0.524 44 L N 0.174 121.590 121.223 0.321 0.000 2.472 44 L HA 0.897 5.240 4.340 0.006 0.000 0.260 44 L C -0.465 176.568 176.870 0.270 0.000 0.963 44 L CA -0.141 54.836 54.840 0.229 0.000 0.829 44 L CB 1.881 43.988 42.059 0.080 0.000 1.348 44 L HN 1.259 nan 8.230 nan 0.000 0.408 45 A N 3.713 126.691 122.820 0.263 0.000 2.498 45 A HA 0.755 5.079 4.320 0.006 0.000 0.298 45 A C -1.523 176.133 177.584 0.119 0.000 1.075 45 A CA -0.722 51.483 52.037 0.279 0.000 0.714 45 A CB 1.713 21.048 19.000 0.558 0.000 1.299 45 A HN 0.623 nan 8.150 nan 0.000 0.407 46 K N 1.241 121.715 120.400 0.124 0.000 2.182 46 K HA 0.659 4.983 4.320 0.006 0.000 0.262 46 K C -1.611 175.097 176.600 0.181 0.000 0.957 46 K CA -0.381 55.941 56.287 0.058 0.000 0.842 46 K CB 1.472 33.934 32.500 -0.062 0.000 1.099 46 K HN 0.440 nan 8.250 nan 0.000 0.438 47 V N 4.590 124.604 119.914 0.166 0.000 2.407 47 V HA 0.246 4.369 4.120 0.006 0.000 0.291 47 V C -0.546 175.528 176.094 -0.034 0.000 1.018 47 V CA -1.019 61.348 62.300 0.112 0.000 0.842 47 V CB 1.600 33.503 31.823 0.134 0.000 0.996 47 V HN 0.521 nan 8.190 nan 0.000 0.426 48 V N 8.118 127.867 119.914 -0.274 0.000 2.368 48 V HA 0.334 4.457 4.120 0.006 0.000 0.266 48 V C -1.934 173.953 176.094 -0.346 0.000 1.045 48 V CA -1.552 60.555 62.300 -0.321 0.000 0.899 48 V CB 1.269 32.728 31.823 -0.606 0.000 1.006 48 V HN 0.713 nan 8.190 nan 0.000 0.470 49 P HA 0.337 nan 4.420 nan 0.000 0.274 49 P C -2.723 174.270 177.300 -0.513 0.000 1.246 49 P CA -2.012 60.597 63.100 -0.819 0.000 0.795 49 P CB -0.269 30.889 31.700 -0.904 0.000 1.006 50 P HA 0.035 nan 4.420 nan 0.000 0.266 50 P C 1.026 178.271 177.300 -0.092 0.000 1.195 50 P CA 0.117 63.059 63.100 -0.264 0.000 0.768 50 P CB 0.277 31.825 31.700 -0.254 0.000 0.838 51 K N 2.656 123.041 120.400 -0.024 0.000 2.074 51 K HA -0.192 4.131 4.320 0.006 0.000 0.209 51 K C 1.668 178.293 176.600 0.042 0.000 1.048 51 K CA 1.675 57.973 56.287 0.020 0.000 0.926 51 K CB -0.309 32.202 32.500 0.019 0.000 0.713 51 K HN 0.643 nan 8.250 nan 0.000 0.444 52 E N -0.431 119.795 120.200 0.043 0.000 2.265 52 E HA -0.182 4.172 4.350 0.006 0.000 0.196 52 E C 0.634 177.291 176.600 0.095 0.000 0.996 52 E CA 0.297 56.731 56.400 0.056 0.000 0.832 52 E CB -0.486 29.246 29.700 0.054 0.000 0.756 52 E HN 0.232 nan 8.360 nan 0.000 0.491 53 W N 2.034 123.285 121.300 -0.082 0.000 2.238 53 W HA 0.395 5.059 4.660 0.005 0.000 0.321 53 W C -0.113 176.385 176.519 -0.035 0.000 1.293 53 W CA 0.822 58.130 57.345 -0.061 0.000 1.204 53 W CB 0.572 29.942 29.460 -0.151 0.000 1.167 53 W HN -0.020 nan 8.180 nan 0.000 0.553 54 K N 6.933 126.849 120.400 -0.806 0.000 2.535 54 K HA 0.358 4.682 4.320 0.006 0.000 0.251 54 K C -2.519 173.371 176.600 -1.184 0.000 0.942 54 K CA -0.972 54.831 56.287 -0.807 0.000 0.798 54 K CB 1.349 33.649 32.500 -0.334 0.000 1.267 54 K HN 0.450 nan 8.250 nan 0.000 0.434 55 P HA 0.086 nan 4.420 nan 0.000 0.240 55 P C -0.251 176.717 177.300 -0.554 0.000 1.190 55 P CA 0.368 62.858 63.100 -1.017 0.000 0.781 55 P CB 0.576 31.466 31.700 -1.350 0.000 0.931 56 R N -0.868 119.369 120.500 -0.438 0.000 2.522 56 R HA 0.514 4.857 4.340 0.006 0.000 0.273 56 R C 0.642 176.715 176.300 -0.379 0.000 1.133 56 R CA -0.200 55.661 56.100 -0.399 0.000 0.969 56 R CB 1.440 31.405 30.300 -0.557 0.000 1.235 56 R HN -0.209 nan 8.270 nan 0.000 0.433 57 A N 2.175 124.840 122.820 -0.258 0.000 1.883 57 A HA -0.057 4.267 4.320 0.006 0.000 0.217 57 A C 0.566 178.021 177.584 -0.215 0.000 1.186 57 A CA 1.871 53.798 52.037 -0.183 0.000 0.624 57 A CB -0.140 18.796 19.000 -0.107 0.000 0.822 57 A HN 0.717 nan 8.150 nan 0.000 0.444 58 S N -3.611 111.908 115.700 -0.302 0.000 2.550 58 S HA 0.580 5.054 4.470 0.006 0.000 0.270 58 S C -0.712 173.654 174.600 -0.391 0.000 1.145 58 S CA -0.582 57.449 58.200 -0.281 0.000 0.852 58 S CB 0.428 63.562 63.200 -0.111 0.000 1.119 58 S HN 0.247 nan 8.310 nan 0.000 0.465 59 Y N 0.830 121.092 120.300 -0.062 0.000 2.708 59 Y HA 0.320 4.874 4.550 0.006 0.000 0.287 59 Y C 0.827 176.658 175.900 -0.115 0.000 1.145 59 Y CA -0.604 57.440 58.100 -0.094 0.000 1.249 59 Y CB 0.124 38.445 38.460 -0.232 0.000 1.152 59 Y HN 0.604 nan 8.280 nan 0.000 0.532 60 D N 0.184 120.595 120.400 0.017 0.000 2.277 60 D HA -0.107 4.536 4.640 0.006 0.000 0.208 60 D C 1.038 177.346 176.300 0.013 0.000 0.962 60 D CA 1.090 55.093 54.000 0.004 0.000 0.865 60 D CB -0.020 40.775 40.800 -0.009 0.000 0.939 60 D HN 0.542 nan 8.370 nan 0.000 0.510 61 D N 0.163 120.574 120.400 0.019 0.000 2.342 61 D HA -0.011 4.632 4.640 0.006 0.000 0.221 61 D C 1.544 177.870 176.300 0.043 0.000 1.101 61 D CA -0.102 53.910 54.000 0.020 0.000 0.837 61 D CB -0.782 40.021 40.800 0.005 0.000 0.938 61 D HN 0.396 nan 8.370 nan 0.000 0.508 62 I N -3.635 116.979 120.570 0.074 0.000 3.976 62 I HA 0.288 4.462 4.170 0.006 0.000 0.337 62 I C 0.130 176.288 176.117 0.067 0.000 1.359 62 I CA -0.274 61.088 61.300 0.103 0.000 1.098 62 I CB 0.355 38.482 38.000 0.212 0.000 1.027 62 I HN -0.383 nan 8.210 nan 0.000 0.394 63 D N 2.409 122.835 120.400 0.043 0.000 2.264 63 D HA -0.097 4.547 4.640 0.006 0.000 0.208 63 D C 1.925 178.221 176.300 -0.007 0.000 0.966 63 D CA 1.612 55.624 54.000 0.019 0.000 0.864 63 D CB -0.193 40.615 40.800 0.013 0.000 0.933 63 D HN 0.707 nan 8.370 nan 0.000 0.499 64 D N 0.153 120.552 120.400 -0.002 0.000 2.355 64 D HA 0.070 4.713 4.640 0.006 0.000 0.218 64 D C 1.043 177.330 176.300 -0.021 0.000 1.004 64 D CA -0.222 53.772 54.000 -0.011 0.000 0.880 64 D CB -0.358 40.441 40.800 -0.002 0.000 0.911 64 D HN 0.073 nan 8.370 nan 0.000 0.528 65 L N 1.289 122.498 121.223 -0.023 0.000 2.540 65 L HA 0.265 4.609 4.340 0.006 0.000 0.276 65 L C 0.033 176.851 176.870 -0.088 0.000 1.212 65 L CA 0.019 54.838 54.840 -0.035 0.000 0.893 65 L CB 1.192 43.247 42.059 -0.007 0.000 1.138 65 L HN 0.106 nan 8.230 nan 0.000 0.491 66 V N 7.032 126.907 119.914 -0.065 0.000 2.509 66 V HA 0.252 4.376 4.120 0.006 0.000 0.284 66 V C 0.380 176.414 176.094 -0.099 0.000 1.047 66 V CA -0.344 61.911 62.300 -0.075 0.000 0.952 66 V CB 1.350 33.146 31.823 -0.044 0.000 0.988 66 V HN 0.543 nan 8.190 nan 0.000 0.469 67 I N 7.284 127.780 120.570 -0.124 0.000 2.310 67 I HA 0.248 4.421 4.170 0.006 0.000 0.287 67 I C -1.598 174.469 176.117 -0.083 0.000 1.073 67 I CA -1.593 59.630 61.300 -0.129 0.000 1.216 67 I CB 1.424 39.315 38.000 -0.181 0.000 1.415 67 I HN 0.490 nan 8.210 nan 0.000 0.480 68 P HA -0.083 nan 4.420 nan 0.000 0.220 68 P C 0.337 177.607 177.300 -0.050 0.000 1.148 68 P CA 0.738 63.803 63.100 -0.058 0.000 0.803 68 P CB 0.412 32.076 31.700 -0.060 0.000 0.782 69 A N -1.332 121.448 122.820 -0.067 0.000 3.370 69 A HA 0.467 4.790 4.320 0.006 0.000 0.295 69 A C -2.794 174.763 177.584 -0.046 0.000 1.030 69 A CA -1.129 50.878 52.037 -0.049 0.000 0.883 69 A CB 0.028 18.992 19.000 -0.059 0.000 1.191 69 A HN -0.038 nan 8.150 nan 0.000 0.507 70 P HA 0.464 nan 4.420 nan 0.000 0.275 70 P C -0.313 177.020 177.300 0.056 0.000 1.228 70 P CA -0.040 63.077 63.100 0.029 0.000 0.786 70 P CB 0.744 32.504 31.700 0.100 0.000 0.927 71 I N -1.418 119.205 120.570 0.089 0.000 2.406 71 I HA 0.501 4.675 4.170 0.006 0.000 0.290 71 I C -0.175 176.019 176.117 0.128 0.000 0.999 71 I CA -1.218 60.141 61.300 0.097 0.000 1.124 71 I CB 1.776 39.830 38.000 0.090 0.000 1.289 71 I HN 0.208 nan 8.210 nan 0.000 0.441 72 Q N 5.024 124.881 119.800 0.095 0.000 2.286 72 Q HA 0.256 4.600 4.340 0.006 0.000 0.257 72 Q C -0.854 175.201 176.000 0.092 0.000 0.941 72 Q CA -0.340 55.513 55.803 0.083 0.000 0.912 72 Q CB 1.059 29.836 28.738 0.065 0.000 1.192 72 Q HN 0.683 nan 8.270 nan 0.000 0.410 73 Q N 4.405 124.252 119.800 0.078 0.000 2.509 73 Q HA 0.270 4.613 4.340 0.006 0.000 0.230 73 Q C -0.995 175.035 176.000 0.049 0.000 1.089 73 Q CA -0.277 55.567 55.803 0.067 0.000 0.901 73 Q CB 0.746 29.505 28.738 0.036 0.000 1.208 73 Q HN 0.586 nan 8.270 nan 0.000 0.529 74 L N 2.916 124.197 121.223 0.097 0.000 2.313 74 L HA 0.287 4.630 4.340 0.006 0.000 0.282 74 L C -0.459 176.498 176.870 0.145 0.000 1.092 74 L CA -0.455 54.446 54.840 0.101 0.000 0.831 74 L CB 0.897 43.023 42.059 0.111 0.000 1.159 74 L HN 0.227 nan 8.230 nan 0.000 0.442 75 V N 2.323 122.274 119.914 0.061 0.000 2.459 75 V HA 0.481 4.605 4.120 0.006 0.000 0.295 75 V C 0.096 176.263 176.094 0.122 0.000 1.029 75 V CA -0.548 61.793 62.300 0.068 0.000 0.874 75 V CB 1.770 33.512 31.823 -0.135 0.000 0.985 75 V HN 0.727 nan 8.190 nan 0.000 0.438 76 T N 2.840 117.545 114.554 0.253 0.000 2.841 76 T HA 0.854 5.207 4.350 0.006 0.000 0.283 76 T C -0.112 174.788 174.700 0.334 0.000 1.000 76 T CA 0.536 62.787 62.100 0.251 0.000 0.977 76 T CB 1.200 70.208 68.868 0.233 0.000 0.979 76 T HN 1.542 nan 8.240 nan 0.000 0.446 77 G N 2.967 111.928 108.800 0.269 0.000 2.362 77 G HA2 0.469 4.432 3.960 0.006 0.000 0.288 77 G HA3 0.469 4.432 3.960 0.006 0.000 0.288 77 G C -1.889 172.963 174.900 -0.080 0.000 1.305 77 G CA -0.130 44.997 45.100 0.044 0.000 0.910 77 G HN 1.060 nan 8.290 nan 0.000 0.518 78 Q N -2.325 117.184 119.800 -0.486 0.000 2.702 78 Q HA 0.643 4.986 4.340 0.006 0.000 0.289 78 Q C -0.170 175.551 176.000 -0.465 0.000 0.923 78 Q CA -0.272 55.351 55.803 -0.301 0.000 0.787 78 Q CB 1.034 29.706 28.738 -0.110 0.000 1.476 78 Q HN 1.870 nan 8.270 nan 0.000 0.402 79 S N -0.280 115.278 115.700 -0.236 0.000 3.682 79 S HA -0.136 4.337 4.470 0.006 0.000 0.354 79 S C 0.938 175.350 174.600 -0.312 0.000 1.034 79 S CA 1.591 59.662 58.200 -0.215 0.000 1.084 79 S CB -1.882 61.192 63.200 -0.209 0.000 0.903 79 S HN 1.924 nan 8.310 nan 0.000 0.470 80 G N -0.770 107.858 108.800 -0.287 0.000 2.184 80 G HA2 -0.298 3.666 3.960 0.006 0.000 0.264 80 G HA3 -0.298 3.666 3.960 0.006 0.000 0.264 80 G C -0.116 174.569 174.900 -0.359 0.000 0.975 80 G CA 0.451 45.420 45.100 -0.219 0.000 0.642 80 G HN 0.787 nan 8.290 nan 0.000 0.536 81 L N -0.128 120.637 121.223 -0.764 0.000 2.349 81 L HA 0.792 5.135 4.340 0.006 0.000 0.278 81 L C -0.562 175.911 176.870 -0.661 0.000 0.996 81 L CA -0.989 53.566 54.840 -0.475 0.000 0.825 81 L CB 1.304 43.043 42.059 -0.533 0.000 1.243 81 L HN 0.033 nan 8.230 nan 0.000 0.412 82 F N -0.027 120.097 119.950 0.290 0.000 2.599 82 F HA 0.579 5.109 4.527 0.005 0.000 0.311 82 F C 0.112 176.001 175.800 0.149 0.000 1.076 82 F CA -0.762 57.359 58.000 0.202 0.000 0.937 82 F CB 2.434 41.504 39.000 0.117 0.000 1.282 82 F HN 0.143 nan 8.300 nan 0.000 0.460 83 T N 1.300 116.030 114.554 0.292 0.000 2.792 83 T HA 0.317 4.671 4.350 0.006 0.000 0.280 83 T C -0.957 173.774 174.700 0.052 0.000 0.990 83 T CA -0.676 61.468 62.100 0.074 0.000 0.960 83 T CB 1.469 70.350 68.868 0.022 0.000 0.939 83 T HN 0.566 nan 8.240 nan 0.000 0.439 84 Q N 2.726 122.478 119.800 -0.081 0.000 2.278 84 Q HA 0.382 4.726 4.340 0.006 0.000 0.257 84 Q C -1.538 174.335 176.000 -0.210 0.000 0.928 84 Q CA -0.646 55.129 55.803 -0.046 0.000 0.932 84 Q CB 0.633 29.362 28.738 -0.015 0.000 1.221 84 Q HN 0.636 nan 8.270 nan 0.000 0.434 85 Y N 2.748 123.078 120.300 0.049 0.000 2.331 85 Y HA 0.327 4.880 4.550 0.006 0.000 0.338 85 Y C -0.102 175.826 175.900 0.046 0.000 0.976 85 Y CA -0.845 57.284 58.100 0.048 0.000 1.137 85 Y CB 1.265 39.752 38.460 0.044 0.000 1.172 85 Y HN 0.532 nan 8.280 nan 0.000 0.478 86 N N 4.872 123.662 118.700 0.150 0.000 2.546 86 N HA 0.273 5.016 4.740 0.006 0.000 0.238 86 N C -1.182 174.393 175.510 0.108 0.000 0.984 86 N CA -0.270 52.849 53.050 0.115 0.000 0.935 86 N CB 1.246 39.785 38.487 0.087 0.000 1.122 86 N HN 0.426 nan 8.380 nan 0.000 0.510 87 I N 1.594 122.226 120.570 0.103 0.000 2.304 87 I HA 0.174 4.347 4.170 0.006 0.000 0.291 87 I C 0.912 177.066 176.117 0.062 0.000 1.018 87 I CA -0.575 60.773 61.300 0.080 0.000 1.260 87 I CB 0.774 38.819 38.000 0.074 0.000 1.390 87 I HN 0.302 nan 8.210 nan 0.000 0.475 88 Q N 5.846 125.675 119.800 0.048 0.000 2.271 88 Q HA 0.074 4.418 4.340 0.006 0.000 0.273 88 Q C -0.483 175.537 176.000 0.033 0.000 1.051 88 Q CA 0.005 55.828 55.803 0.034 0.000 0.901 88 Q CB 0.743 29.493 28.738 0.021 0.000 1.174 88 Q HN 0.346 nan 8.270 nan 0.000 0.385 89 K N 2.855 123.275 120.400 0.034 0.000 2.267 89 K HA 0.373 4.696 4.320 0.006 0.000 0.236 89 K C -0.543 176.070 176.600 0.022 0.000 1.030 89 K CA -0.896 55.410 56.287 0.031 0.000 0.930 89 K CB 0.384 32.908 32.500 0.040 0.000 1.182 89 K HN 0.386 nan 8.250 nan 0.000 0.474 90 K N 0.796 121.208 120.400 0.020 0.000 2.414 90 K HA 0.163 4.486 4.320 0.006 0.000 0.272 90 K C -0.111 176.497 176.600 0.012 0.000 0.993 90 K CA 0.164 56.459 56.287 0.013 0.000 0.964 90 K CB 0.236 32.744 32.500 0.013 0.000 0.925 90 K HN 0.704 nan 8.250 nan 0.000 0.487 91 A N 3.568 126.389 122.820 0.001 0.000 2.587 91 A HA 0.244 4.568 4.320 0.006 0.000 0.233 91 A C 0.102 177.687 177.584 0.002 0.000 1.049 91 A CA 0.554 52.587 52.037 -0.006 0.000 0.754 91 A CB -0.447 18.545 19.000 -0.014 0.000 0.977 91 A HN 0.753 nan 8.150 nan 0.000 0.509 92 M N 0.909 120.509 119.600 0.000 0.000 2.622 92 M HA 0.673 5.156 4.480 0.006 0.000 0.276 92 M C -0.239 176.050 176.300 -0.018 0.000 1.265 92 M CA -0.467 54.839 55.300 0.009 0.000 0.850 92 M CB 1.706 34.336 32.600 0.049 0.000 1.720 92 M HN 0.669 nan 8.290 nan 0.000 0.465 93 T N -1.021 113.523 114.554 -0.017 0.000 2.847 93 T HA 0.437 4.790 4.350 0.006 0.000 0.279 93 T C 1.039 175.702 174.700 -0.063 0.000 0.984 93 T CA -0.811 61.259 62.100 -0.050 0.000 0.988 93 T CB 1.321 70.170 68.868 -0.032 0.000 1.040 93 T HN 0.505 nan 8.240 nan 0.000 0.528 94 V N 1.496 121.326 119.914 -0.141 0.000 2.407 94 V HA -0.112 4.011 4.120 0.006 0.000 0.248 94 V C 3.533 179.636 176.094 0.015 0.000 1.055 94 V CA 2.444 64.654 62.300 -0.150 0.000 1.049 94 V CB -1.810 29.857 31.823 -0.260 0.000 0.662 94 V HN 1.020 nan 8.190 nan 0.000 0.455 95 R N 0.369 120.864 120.500 -0.007 0.000 2.094 95 R HA -0.281 4.062 4.340 0.006 0.000 0.239 95 R C 2.100 178.390 176.300 -0.015 0.000 1.137 95 R CA 2.289 58.380 56.100 -0.015 0.000 0.943 95 R CB -1.332 28.958 30.300 -0.017 0.000 0.850 95 R HN 0.703 nan 8.270 nan 0.000 0.433 96 E N -1.061 119.142 120.200 0.005 0.000 2.110 96 E HA -0.106 4.248 4.350 0.006 0.000 0.193 96 E C 1.866 178.474 176.600 0.014 0.000 0.988 96 E CA 1.276 57.679 56.400 0.005 0.000 0.804 96 E CB -0.231 29.478 29.700 0.014 0.000 0.745 96 E HN 0.635 nan 8.360 nan 0.000 0.458 97 F N 1.480 121.387 119.950 -0.070 0.000 2.113 97 F HA -0.106 4.424 4.527 0.005 0.000 0.297 97 F C 2.452 178.214 175.800 -0.064 0.000 1.103 97 F CA 1.363 59.342 58.000 -0.036 0.000 1.248 97 F CB 0.081 39.081 39.000 -0.000 0.000 0.999 97 F HN -0.222 nan 8.300 nan 0.000 0.475 98 R N 0.932 121.411 120.500 -0.034 0.000 2.096 98 R HA -0.163 4.181 4.340 0.006 0.000 0.235 98 R C 2.480 178.579 176.300 -0.334 0.000 1.127 98 R CA 1.870 57.688 56.100 -0.470 0.000 0.968 98 R CB -0.482 29.369 30.300 -0.749 0.000 0.861 98 R HN 0.312 nan 8.270 nan 0.000 0.440 99 K N 1.119 121.402 120.400 -0.194 0.000 2.020 99 K HA -0.160 4.163 4.320 0.006 0.000 0.212 99 K C 2.025 178.559 176.600 -0.110 0.000 1.050 99 K CA 1.967 58.180 56.287 -0.123 0.000 0.929 99 K CB -1.019 31.437 32.500 -0.073 0.000 0.714 99 K HN 0.315 nan 8.250 nan 0.000 0.443 100 I N 0.673 121.149 120.570 -0.157 0.000 2.179 100 I HA -0.195 3.979 4.170 0.006 0.000 0.242 100 I C 3.029 179.075 176.117 -0.118 0.000 1.088 100 I CA 1.224 62.440 61.300 -0.139 0.000 1.357 100 I CB -0.278 37.551 38.000 -0.284 0.000 1.051 100 I HN 0.409 nan 8.210 nan 0.000 0.409 101 A N 0.822 123.478 122.820 -0.274 0.000 1.908 101 A HA -0.202 4.121 4.320 0.006 0.000 0.218 101 A C 1.936 179.561 177.584 0.068 0.000 1.181 101 A CA 2.017 53.991 52.037 -0.105 0.000 0.627 101 A CB -0.577 18.394 19.000 -0.049 0.000 0.818 101 A HN 0.444 nan 8.150 nan 0.000 0.445 102 N N 0.200 118.899 118.700 -0.002 0.000 2.336 102 N HA 0.019 4.763 4.740 0.006 0.000 0.189 102 N C 0.600 176.139 175.510 0.049 0.000 1.113 102 N CA 0.730 53.804 53.050 0.039 0.000 0.858 102 N CB -0.110 38.368 38.487 -0.015 0.000 0.970 102 N HN 0.583 nan 8.380 nan 0.000 0.471 103 S N 0.280 116.017 115.700 0.062 0.000 2.584 103 S HA 0.091 4.564 4.470 0.006 0.000 0.270 103 S C 0.813 175.447 174.600 0.057 0.000 1.346 103 S CA -0.469 57.766 58.200 0.059 0.000 1.018 103 S CB 1.198 64.450 63.200 0.086 0.000 0.899 103 S HN -0.038 nan 8.310 nan 0.000 0.542 104 D N 1.007 121.417 120.400 0.017 0.000 2.190 104 D HA -0.138 4.505 4.640 0.006 0.000 0.200 104 D C 1.667 177.944 176.300 -0.038 0.000 0.992 104 D CA 1.485 55.482 54.000 -0.006 0.000 0.854 104 D CB -0.185 40.603 40.800 -0.019 0.000 0.936 104 D HN 0.760 nan 8.370 nan 0.000 0.462 105 K N -0.811 119.531 120.400 -0.096 0.000 2.097 105 K HA -0.114 4.209 4.320 0.006 0.000 0.205 105 K C 1.170 177.557 176.600 -0.356 0.000 1.050 105 K CA 0.999 57.110 56.287 -0.292 0.000 0.938 105 K CB 0.054 32.260 32.500 -0.490 0.000 0.718 105 K HN 0.243 nan 8.250 nan 0.000 0.442 106 Y N -0.306 120.038 120.300 0.074 0.000 2.445 106 Y HA 0.126 4.680 4.550 0.005 0.000 0.247 106 Y C 0.925 176.950 175.900 0.208 0.000 1.129 106 Y CA -0.958 57.218 58.100 0.126 0.000 1.251 106 Y CB 0.277 38.768 38.460 0.052 0.000 1.176 106 Y HN 0.158 nan 8.280 nan 0.000 0.522 107 C N 0.385 119.830 119.300 0.242 0.000 2.649 107 C HA 0.404 4.867 4.460 0.006 0.000 0.377 107 C C 1.018 176.052 174.990 0.073 0.000 1.321 107 C CA -0.727 58.404 59.018 0.187 0.000 2.368 107 C CB 0.158 27.959 27.740 0.101 0.000 2.597 107 C HN 0.295 nan 8.230 nan 0.000 0.678 108 T N 4.245 118.791 114.554 -0.013 0.000 2.902 108 T HA 0.318 4.672 4.350 0.006 0.000 0.301 108 T C -1.741 172.707 174.700 -0.420 0.000 1.012 108 T CA 0.098 61.962 62.100 -0.393 0.000 1.151 108 T CB -0.161 68.632 68.868 -0.126 0.000 0.946 108 T HN 0.778 nan 8.240 nan 0.000 0.542 109 P HA 0.205 nan 4.420 nan 0.000 0.272 109 P C 0.061 177.280 177.300 -0.135 0.000 1.240 109 P CA -0.623 62.273 63.100 -0.339 0.000 0.791 109 P CB 0.548 32.032 31.700 -0.360 0.000 0.978 110 R N 0.727 121.203 120.500 -0.040 0.000 2.491 110 R HA 0.407 4.750 4.340 0.006 0.000 0.283 110 R C -0.062 176.310 176.300 0.119 0.000 1.072 110 R CA 0.018 56.134 56.100 0.027 0.000 1.048 110 R CB -1.000 29.293 30.300 -0.011 0.000 0.983 110 R HN 0.817 nan 8.270 nan 0.000 0.450 111 Y N -2.562 117.693 120.300 -0.076 0.000 2.641 111 Y HA 0.502 5.055 4.550 0.006 0.000 0.333 111 Y C 0.143 176.037 175.900 -0.010 0.000 1.174 111 Y CA -0.870 57.198 58.100 -0.053 0.000 1.057 111 Y CB 0.845 39.252 38.460 -0.087 0.000 1.322 111 Y HN 0.467 nan 8.280 nan 0.000 0.457 112 S N 0.241 115.882 115.700 -0.099 0.000 2.583 112 S HA 0.079 4.552 4.470 0.006 0.000 0.203 112 S C 0.219 174.808 174.600 -0.018 0.000 0.952 112 S CA 0.431 58.547 58.200 -0.141 0.000 0.887 112 S CB -0.400 62.785 63.200 -0.025 0.000 0.857 112 S HN 0.787 nan 8.310 nan 0.000 0.611 113 E N 1.712 122.010 120.200 0.163 0.000 2.313 113 E HA 0.352 4.706 4.350 0.006 0.000 0.272 113 E C 0.375 177.229 176.600 0.424 0.000 1.038 113 E CA -0.632 55.918 56.400 0.250 0.000 0.863 113 E CB 0.281 30.090 29.700 0.183 0.000 1.060 113 E HN 0.387 nan 8.360 nan 0.000 0.402 114 F N 1.722 121.866 119.950 0.323 0.000 2.202 114 F HA -0.079 4.451 4.527 0.005 0.000 0.301 114 F C 2.573 178.500 175.800 0.212 0.000 1.082 114 F CA 2.709 60.889 58.000 0.300 0.000 1.313 114 F CB -0.635 38.520 39.000 0.259 0.000 1.024 114 F HN 0.734 nan 8.300 nan 0.000 0.495 115 E N 0.610 120.836 120.200 0.044 0.000 2.153 115 E HA -0.271 4.082 4.350 0.006 0.000 0.194 115 E C 1.980 178.528 176.600 -0.087 0.000 0.988 115 E CA 1.464 57.836 56.400 -0.048 0.000 0.811 115 E CB -1.017 28.757 29.700 0.124 0.000 0.746 115 E HN 0.763 nan 8.360 nan 0.000 0.466 116 E N -0.822 119.374 120.200 -0.006 0.000 2.047 116 E HA -0.110 4.243 4.350 0.006 0.000 0.191 116 E C 2.169 178.699 176.600 -0.116 0.000 0.987 116 E CA 1.113 57.520 56.400 0.012 0.000 0.799 116 E CB -0.127 29.649 29.700 0.127 0.000 0.752 116 E HN 0.423 nan 8.360 nan 0.000 0.449 117 L N 1.663 122.691 121.223 -0.325 0.000 2.046 117 L HA -0.178 4.166 4.340 0.006 0.000 0.208 117 L C 2.270 178.944 176.870 -0.326 0.000 1.077 117 L CA 2.065 56.566 54.840 -0.564 0.000 0.747 117 L CB -0.446 40.912 42.059 -1.169 0.000 0.896 117 L HN 0.204 nan 8.230 nan 0.000 0.432 118 E N -0.672 119.261 120.200 -0.445 0.000 2.085 118 E HA -0.271 4.082 4.350 0.006 0.000 0.194 118 E C 2.326 178.976 176.600 0.084 0.000 0.994 118 E CA 1.279 57.572 56.400 -0.179 0.000 0.801 118 E CB -0.092 29.450 29.700 -0.262 0.000 0.743 118 E HN 0.469 nan 8.360 nan 0.000 0.453 119 R N 0.307 120.839 120.500 0.055 0.000 2.081 119 R HA -0.119 4.225 4.340 0.006 0.000 0.235 119 R C 2.502 178.848 176.300 0.077 0.000 1.131 119 R CA 1.724 57.894 56.100 0.118 0.000 0.960 119 R CB -0.140 30.206 30.300 0.076 0.000 0.856 119 R HN 0.105 nan 8.270 nan 0.000 0.436 120 K N -0.327 120.091 120.400 0.029 0.000 2.063 120 K HA -0.224 4.099 4.320 0.006 0.000 0.208 120 K C 1.975 178.599 176.600 0.041 0.000 1.048 120 K CA 1.660 57.982 56.287 0.059 0.000 0.928 120 K CB -0.340 32.188 32.500 0.046 0.000 0.713 120 K HN 0.178 nan 8.250 nan 0.000 0.442 121 Y N 0.042 120.237 120.300 -0.176 0.000 2.097 121 Y HA -0.283 4.270 4.550 0.006 0.000 0.282 121 Y C 1.635 177.108 175.900 -0.713 0.000 1.152 121 Y CA 1.691 59.384 58.100 -0.680 0.000 1.136 121 Y CB -0.458 37.140 38.460 -1.436 0.000 0.975 121 Y HN 0.108 nan 8.280 nan 0.000 0.498 122 W N 0.789 121.863 121.300 -0.375 0.000 2.519 122 W HA -0.034 4.629 4.660 0.005 0.000 0.266 122 W C 2.554 178.878 176.519 -0.325 0.000 1.253 122 W CA 1.174 58.286 57.345 -0.388 0.000 1.274 122 W CB -0.104 29.300 29.460 -0.093 0.000 1.114 122 W HN -0.001 nan 8.180 nan 0.000 0.596 123 K N 0.193 120.557 120.400 -0.061 0.000 2.116 123 K HA -0.067 4.256 4.320 0.006 0.000 0.203 123 K C 1.161 177.664 176.600 -0.162 0.000 1.052 123 K CA 1.152 57.424 56.287 -0.025 0.000 0.952 123 K CB -0.054 32.483 32.500 0.062 0.000 0.729 123 K HN 0.012 nan 8.250 nan 0.000 0.446 124 N N 1.050 119.582 118.700 -0.281 0.000 2.184 124 N HA 0.021 4.764 4.740 0.006 0.000 0.206 124 N C 1.385 176.524 175.510 -0.618 0.000 1.151 124 N CA 0.109 52.992 53.050 -0.279 0.000 0.878 124 N CB 0.558 39.072 38.487 0.047 0.000 1.014 124 N HN 0.287 nan 8.380 nan 0.000 0.512 125 L N -0.384 120.311 121.223 -0.879 0.000 2.362 125 L HA 0.070 4.413 4.340 0.006 0.000 0.219 125 L C 1.674 178.099 176.870 -0.742 0.000 1.134 125 L CA 1.359 55.612 54.840 -0.978 0.000 0.807 125 L CB -0.821 40.372 42.059 -1.443 0.000 0.927 125 L HN -0.043 nan 8.230 nan 0.000 0.447 126 T N -3.425 110.639 114.554 -0.817 0.000 3.086 126 T HA 0.264 4.618 4.350 0.006 0.000 0.250 126 T C 0.380 174.854 174.700 -0.377 0.000 1.074 126 T CA -0.411 61.361 62.100 -0.547 0.000 0.988 126 T CB -0.535 68.081 68.868 -0.420 0.000 0.988 126 T HN 0.288 nan 8.240 nan 0.000 0.530 127 F N 1.573 121.454 119.950 -0.115 0.000 2.432 127 F HA 0.495 5.025 4.527 0.005 0.000 0.329 127 F C 0.850 176.612 175.800 -0.062 0.000 1.076 127 F CA -1.292 56.667 58.000 -0.068 0.000 1.018 127 F CB 0.645 39.612 39.000 -0.056 0.000 1.201 127 F HN -0.021 nan 8.300 nan 0.000 0.489 128 N N 1.748 120.557 118.700 0.182 0.000 2.667 128 N HA -0.140 4.603 4.740 0.006 0.000 0.263 128 N C -2.668 172.924 175.510 0.138 0.000 1.038 128 N CA -0.313 52.804 53.050 0.112 0.000 0.749 128 N CB -0.704 37.817 38.487 0.057 0.000 0.892 128 N HN 0.146 nan 8.380 nan 0.000 0.546 129 P HA 0.090 nan 4.420 nan 0.000 0.260 129 P C -2.433 174.951 177.300 0.139 0.000 1.185 129 P CA -0.474 62.675 63.100 0.082 0.000 0.763 129 P CB 0.301 32.044 31.700 0.072 0.000 0.776 130 P HA 0.353 nan 4.420 nan 0.000 0.279 130 P C -0.356 176.925 177.300 -0.032 0.000 1.276 130 P CA -0.454 62.643 63.100 -0.006 0.000 0.801 130 P CB 1.029 32.706 31.700 -0.039 0.000 1.127 131 I N 0.211 120.729 120.570 -0.087 0.000 2.404 131 I HA 0.268 4.441 4.170 0.006 0.000 0.293 131 I C -0.373 175.967 176.117 0.372 0.000 0.992 131 I CA -0.825 60.529 61.300 0.090 0.000 1.149 131 I CB 1.047 39.050 38.000 0.006 0.000 1.315 131 I HN 0.236 nan 8.210 nan 0.000 0.446 132 Y N 4.463 124.903 120.300 0.234 0.000 2.334 132 Y HA 0.537 5.090 4.550 0.005 0.000 0.336 132 Y C 0.623 176.623 175.900 0.167 0.000 0.960 132 Y CA -2.018 56.233 58.100 0.251 0.000 1.164 132 Y CB 1.855 40.406 38.460 0.150 0.000 1.155 132 Y HN 0.617 nan 8.280 nan 0.000 0.478 133 G N 5.075 113.935 108.800 0.101 0.000 3.213 133 G HA2 0.457 4.420 3.960 0.006 0.000 0.263 133 G HA3 0.457 4.420 3.960 0.006 0.000 0.263 133 G C -0.152 174.535 174.900 -0.355 0.000 0.829 133 G CA 0.095 45.048 45.100 -0.246 0.000 1.983 133 G HN 0.784 nan 8.290 nan 0.000 0.616 134 A N 1.530 124.065 122.820 -0.475 0.000 2.282 134 A HA 0.619 4.943 4.320 0.006 0.000 0.319 134 A C 0.651 177.809 177.584 -0.711 0.000 1.121 134 A CA -0.394 51.219 52.037 -0.705 0.000 0.836 134 A CB 0.536 19.172 19.000 -0.607 0.000 1.146 134 A HN 0.537 nan 8.150 nan 0.000 0.494 135 D N -0.566 119.140 120.400 -1.156 0.000 2.800 135 D HA -0.127 4.517 4.640 0.006 0.000 0.232 135 D C -0.344 175.230 176.300 -1.211 0.000 1.137 135 D CA 1.103 54.273 54.000 -1.383 0.000 0.718 135 D CB -2.032 38.252 40.800 -0.860 0.000 1.084 135 D HN 0.302 nan 8.370 nan 0.000 0.432 136 V N 1.121 120.537 119.914 -0.830 0.000 2.461 136 V HA 0.110 4.233 4.120 0.006 0.000 0.275 136 V C 0.974 176.896 176.094 -0.287 0.000 1.047 136 V CA -0.725 61.320 62.300 -0.424 0.000 0.955 136 V CB 1.287 33.005 31.823 -0.176 0.000 0.988 136 V HN 0.110 nan 8.190 nan 0.000 0.471 137 N N 4.207 122.819 118.700 -0.146 0.000 2.452 137 N HA 0.490 5.234 4.740 0.006 0.000 0.266 137 N C 0.366 175.902 175.510 0.044 0.000 1.209 137 N CA 0.783 53.860 53.050 0.046 0.000 0.929 137 N CB 1.437 39.959 38.487 0.059 0.000 1.063 137 N HN 1.054 nan 8.380 nan 0.000 0.472 138 G N -0.095 108.753 108.800 0.079 0.000 2.337 138 G HA2 0.222 4.185 3.960 0.006 0.000 0.298 138 G HA3 0.222 4.185 3.960 0.006 0.000 0.298 138 G C -1.578 173.377 174.900 0.092 0.000 1.335 138 G CA -0.684 44.459 45.100 0.071 0.000 0.875 138 G HN 0.454 nan 8.290 nan 0.000 0.579 139 T N -0.446 114.170 114.554 0.103 0.000 2.933 139 T HA 0.565 4.918 4.350 0.006 0.000 0.305 139 T C 0.442 175.235 174.700 0.154 0.000 1.092 139 T CA -0.548 61.648 62.100 0.161 0.000 1.008 139 T CB 1.270 70.223 68.868 0.141 0.000 1.102 139 T HN 0.621 nan 8.240 nan 0.000 0.469 140 L N 3.300 124.623 121.223 0.166 0.000 2.667 140 L HA 0.369 4.713 4.340 0.006 0.000 0.232 140 L C -0.245 176.707 176.870 0.136 0.000 1.138 140 L CA -0.355 54.518 54.840 0.055 0.000 0.921 140 L CB -0.089 41.849 42.059 -0.202 0.000 1.180 140 L HN 0.601 nan 8.230 nan 0.000 0.487 141 Y N 1.591 121.955 120.300 0.106 0.000 2.425 141 Y HA 0.050 4.603 4.550 0.006 0.000 0.331 141 Y C 1.023 176.894 175.900 -0.048 0.000 1.157 141 Y CA -0.400 57.729 58.100 0.049 0.000 1.372 141 Y CB 0.283 38.778 38.460 0.058 0.000 1.253 141 Y HN 0.090 nan 8.280 nan 0.000 0.536 142 E N 1.746 121.932 120.200 -0.024 0.000 2.392 142 E HA 0.089 4.442 4.350 0.006 0.000 0.264 142 E C 1.138 177.665 176.600 -0.122 0.000 1.024 142 E CA 0.290 56.624 56.400 -0.109 0.000 0.903 142 E CB 0.655 30.215 29.700 -0.234 0.000 0.963 142 E HN 0.770 nan 8.360 nan 0.000 0.432 143 K N 2.379 122.759 120.400 -0.032 0.000 2.160 143 K HA -0.217 4.107 4.320 0.006 0.000 0.206 143 K C 1.563 178.167 176.600 0.008 0.000 1.047 143 K CA 2.374 58.666 56.287 0.009 0.000 0.930 143 K CB -1.103 31.428 32.500 0.052 0.000 0.720 143 K HN 0.762 nan 8.250 nan 0.000 0.450 144 H N -1.875 117.225 119.070 0.051 0.000 2.548 144 H HA 0.331 4.890 4.556 0.006 0.000 0.265 144 H C 0.417 175.795 175.328 0.083 0.000 0.969 144 H CA 0.053 56.131 56.048 0.050 0.000 1.155 144 H CB -0.350 29.430 29.762 0.030 0.000 1.394 144 H HN 0.068 nan 8.280 nan 0.000 0.570 145 V N 2.846 122.594 119.914 -0.276 0.000 2.421 145 V HA -0.052 4.071 4.120 0.006 0.000 0.271 145 V C 0.306 176.492 176.094 0.153 0.000 1.031 145 V CA 0.352 62.651 62.300 -0.001 0.000 1.032 145 V CB 0.794 32.636 31.823 0.031 0.000 1.009 145 V HN 0.544 nan 8.190 nan 0.000 0.477 146 D N 2.905 123.421 120.400 0.194 0.000 2.367 146 D HA 0.066 4.709 4.640 0.006 0.000 0.207 146 D C 0.437 176.811 176.300 0.124 0.000 1.034 146 D CA 0.257 54.332 54.000 0.125 0.000 0.861 146 D CB 0.680 41.542 40.800 0.103 0.000 0.943 146 D HN 0.618 nan 8.370 nan 0.000 0.515 147 E N -0.019 120.340 120.200 0.266 0.000 2.146 147 E HA 0.182 4.535 4.350 0.006 0.000 0.282 147 E C -0.535 176.168 176.600 0.172 0.000 0.989 147 E CA -0.594 55.897 56.400 0.152 0.000 0.799 147 E CB 0.396 30.175 29.700 0.131 0.000 1.088 147 E HN -0.033 nan 8.360 nan 0.000 0.397 148 W N 1.549 122.555 121.300 -0.491 0.000 5.770 148 W HA -0.258 4.405 4.660 0.006 0.000 0.389 148 W C -0.003 176.345 176.519 -0.286 0.000 1.469 148 W CA 0.243 57.227 57.345 -0.601 0.000 0.975 148 W CB -1.571 27.311 29.460 -0.963 0.000 2.622 148 W HN 0.449 nan 8.180 nan 0.000 1.500 149 N N 1.602 120.171 118.700 -0.218 0.000 2.402 149 N HA 0.173 4.916 4.740 0.006 0.000 0.252 149 N C 1.162 176.271 175.510 -0.670 0.000 1.118 149 N CA 0.069 52.792 53.050 -0.546 0.000 0.945 149 N CB 0.286 38.601 38.487 -0.286 0.000 1.147 149 N HN 0.257 nan 8.380 nan 0.000 0.495 150 I N 2.110 122.189 120.570 -0.819 0.000 2.423 150 I HA -0.196 3.978 4.170 0.006 0.000 0.254 150 I C 2.108 178.020 176.117 -0.342 0.000 1.151 150 I CA 0.996 62.029 61.300 -0.445 0.000 1.421 150 I CB -0.125 37.774 38.000 -0.169 0.000 1.079 150 I HN 0.576 nan 8.210 nan 0.000 0.431 151 G N 1.500 110.084 108.800 -0.359 0.000 2.471 151 G HA2 -0.169 3.795 3.960 0.006 0.000 0.219 151 G HA3 -0.169 3.795 3.960 0.006 0.000 0.219 151 G C 0.965 175.741 174.900 -0.208 0.000 1.125 151 G CA 0.207 45.176 45.100 -0.219 0.000 0.775 151 G HN 0.558 nan 8.290 nan 0.000 0.548 152 R N -0.619 119.719 120.500 -0.270 0.000 2.924 152 R HA 0.327 4.670 4.340 0.006 0.000 0.233 152 R C 0.059 176.172 176.300 -0.312 0.000 1.685 152 R CA -0.415 55.546 56.100 -0.232 0.000 1.462 152 R CB -0.684 29.522 30.300 -0.156 0.000 1.542 152 R HN 0.101 nan 8.270 nan 0.000 0.667 153 L N 0.611 121.580 121.223 -0.424 0.000 2.395 153 L HA 0.117 4.461 4.340 0.006 0.000 0.218 153 L C 0.322 176.963 176.870 -0.383 0.000 1.130 153 L CA 0.006 54.464 54.840 -0.638 0.000 0.826 153 L CB -0.091 41.358 42.059 -1.018 0.000 0.941 153 L HN 0.482 nan 8.230 nan 0.000 0.451 154 R N 0.617 120.976 120.500 -0.235 0.000 3.332 154 R HA -0.121 4.222 4.340 0.006 0.000 0.263 154 R C 0.328 176.574 176.300 -0.089 0.000 1.053 154 R CA 0.953 56.975 56.100 -0.130 0.000 0.705 154 R CB -2.892 27.343 30.300 -0.108 0.000 1.166 154 R HN 0.516 nan 8.270 nan 0.000 0.427 155 T N -3.082 111.423 114.554 -0.082 0.000 2.897 155 T HA 0.605 4.958 4.350 0.006 0.000 0.278 155 T C 2.032 176.747 174.700 0.026 0.000 0.981 155 T CA -0.405 61.679 62.100 -0.028 0.000 0.973 155 T CB 1.384 70.253 68.868 0.001 0.000 1.092 155 T HN 0.303 nan 8.240 nan 0.000 0.543 156 I N -0.752 119.855 120.570 0.063 0.000 2.916 156 I HA 0.061 4.234 4.170 0.006 0.000 0.267 156 I C 1.980 178.279 176.117 0.304 0.000 1.263 156 I CA 0.826 62.242 61.300 0.194 0.000 1.471 156 I CB -0.606 37.504 38.000 0.184 0.000 1.089 156 I HN 0.442 nan 8.210 nan 0.000 0.468 157 L N 2.022 123.322 121.223 0.129 0.000 2.261 157 L HA -0.194 4.149 4.340 0.006 0.000 0.216 157 L C 1.642 178.588 176.870 0.126 0.000 1.114 157 L CA 1.776 56.670 54.840 0.089 0.000 0.777 157 L CB -1.008 40.975 42.059 -0.125 0.000 0.910 157 L HN 0.243 nan 8.230 nan 0.000 0.440 158 D N -0.611 119.835 120.400 0.077 0.000 2.265 158 D HA -0.194 4.449 4.640 0.006 0.000 0.208 158 D C 2.284 178.613 176.300 0.047 0.000 0.977 158 D CA 0.966 54.990 54.000 0.040 0.000 0.871 158 D CB -0.178 40.627 40.800 0.009 0.000 0.925 158 D HN 0.380 nan 8.370 nan 0.000 0.485 159 L N 0.081 121.350 121.223 0.077 0.000 2.187 159 L HA -0.166 4.177 4.340 0.006 0.000 0.213 159 L C 2.277 179.113 176.870 -0.057 0.000 1.100 159 L CA 0.438 55.252 54.840 -0.042 0.000 0.765 159 L CB -0.138 41.785 42.059 -0.227 0.000 0.904 159 L HN -0.018 nan 8.230 nan 0.000 0.437 160 V N -0.482 119.469 119.914 0.061 0.000 2.223 160 V HA -0.286 3.838 4.120 0.006 0.000 0.244 160 V C 2.558 178.676 176.094 0.038 0.000 1.045 160 V CA 2.048 64.400 62.300 0.086 0.000 1.000 160 V CB -0.511 31.412 31.823 0.166 0.000 0.635 160 V HN 0.480 nan 8.190 nan 0.000 0.445 161 E N 0.787 121.005 120.200 0.030 0.000 2.072 161 E HA -0.228 4.126 4.350 0.006 0.000 0.191 161 E C 2.398 178.998 176.600 -0.001 0.000 0.985 161 E CA 2.042 58.449 56.400 0.012 0.000 0.801 161 E CB -0.110 29.592 29.700 0.003 0.000 0.750 161 E HN 0.603 nan 8.360 nan 0.000 0.452 162 K N 1.424 121.819 120.400 -0.008 0.000 2.057 162 K HA -0.123 4.201 4.320 0.006 0.000 0.207 162 K C 1.953 178.538 176.600 -0.026 0.000 1.049 162 K CA 1.602 57.878 56.287 -0.019 0.000 0.931 162 K CB -0.553 31.933 32.500 -0.024 0.000 0.714 162 K HN 0.157 nan 8.250 nan 0.000 0.440 163 E N -0.214 119.965 120.200 -0.035 0.000 2.216 163 E HA -0.047 4.307 4.350 0.006 0.000 0.192 163 E C 1.942 178.530 176.600 -0.020 0.000 0.973 163 E CA 1.425 57.800 56.400 -0.043 0.000 0.851 163 E CB 0.365 30.018 29.700 -0.080 0.000 0.804 163 E HN 0.698 nan 8.360 nan 0.000 0.477 164 S N -2.191 113.507 115.700 -0.004 0.000 2.554 164 S HA 0.249 4.722 4.470 0.006 0.000 0.227 164 S C 1.495 176.105 174.600 0.015 0.000 1.050 164 S CA 0.773 58.981 58.200 0.013 0.000 0.927 164 S CB 1.046 64.266 63.200 0.032 0.000 0.859 164 S HN 0.259 nan 8.310 nan 0.000 0.494 165 G N 1.522 110.328 108.800 0.011 0.000 2.179 165 G HA2 -0.226 3.737 3.960 0.006 0.000 0.260 165 G HA3 -0.226 3.737 3.960 0.006 0.000 0.260 165 G C 0.022 174.932 174.900 0.017 0.000 0.977 165 G CA 0.234 45.341 45.100 0.011 0.000 0.641 165 G HN 0.602 nan 8.290 nan 0.000 0.533 166 I N 2.700 123.286 120.570 0.026 0.000 2.452 166 I HA 0.338 4.511 4.170 0.006 0.000 0.287 166 I C 1.137 177.269 176.117 0.025 0.000 1.079 166 I CA 0.602 61.922 61.300 0.032 0.000 1.387 166 I CB 0.941 38.970 38.000 0.049 0.000 1.404 166 I HN 0.286 nan 8.210 nan 0.000 0.522 167 T N 5.054 119.619 114.554 0.018 0.000 2.824 167 T HA 0.699 5.052 4.350 0.006 0.000 0.280 167 T C -0.462 174.244 174.700 0.009 0.000 0.995 167 T CA -0.680 61.424 62.100 0.007 0.000 1.009 167 T CB 1.259 70.129 68.868 0.003 0.000 0.955 167 T HN 0.342 nan 8.240 nan 0.000 0.452 168 I N 2.563 123.129 120.570 -0.007 0.000 2.420 168 I HA 0.270 4.443 4.170 0.006 0.000 0.282 168 I C 0.309 176.391 176.117 -0.059 0.000 1.019 168 I CA -0.819 60.474 61.300 -0.012 0.000 1.130 168 I CB 1.410 39.407 38.000 -0.007 0.000 1.262 168 I HN 0.680 nan 8.210 nan 0.000 0.454 169 E N 4.530 124.708 120.200 -0.037 0.000 2.465 169 E HA 0.178 4.531 4.350 0.006 0.000 0.260 169 E C 1.202 177.562 176.600 -0.400 0.000 0.980 169 E CA 0.991 57.347 56.400 -0.074 0.000 0.927 169 E CB 0.504 30.276 29.700 0.122 0.000 0.934 169 E HN 0.942 nan 8.360 nan 0.000 0.459 170 G N 1.797 110.114 108.800 -0.805 0.000 2.304 170 G HA2 -0.333 3.630 3.960 0.006 0.000 0.252 170 G HA3 -0.333 3.630 3.960 0.006 0.000 0.252 170 G C 0.876 175.476 174.900 -0.500 0.000 1.014 170 G CA 0.394 44.727 45.100 -1.278 0.000 0.619 170 G HN 0.429 nan 8.290 nan 0.000 0.525 171 V N 1.384 121.117 119.914 -0.301 0.000 2.490 171 V HA 0.118 4.242 4.120 0.006 0.000 0.238 171 V C 1.882 177.889 176.094 -0.145 0.000 1.056 171 V CA 2.113 64.308 62.300 -0.175 0.000 1.075 171 V CB -0.076 31.678 31.823 -0.114 0.000 0.746 171 V HN 0.670 nan 8.190 nan 0.000 0.479 172 N N 0.713 119.341 118.700 -0.121 0.000 2.204 172 N HA 0.066 4.810 4.740 0.006 0.000 0.219 172 N C 0.115 175.568 175.510 -0.096 0.000 1.151 172 N CA 0.473 53.466 53.050 -0.095 0.000 0.867 172 N CB 0.190 38.642 38.487 -0.057 0.000 1.043 172 N HN 0.585 nan 8.380 nan 0.000 0.516 173 T N -3.207 111.273 114.554 -0.123 0.000 2.883 173 T HA 0.591 4.945 4.350 0.006 0.000 0.296 173 T C -3.382 171.243 174.700 -0.125 0.000 1.117 173 T CA -1.908 60.132 62.100 -0.101 0.000 1.006 173 T CB 2.799 71.632 68.868 -0.057 0.000 1.191 173 T HN -0.145 nan 8.240 nan 0.000 0.508 174 P HA 0.363 nan 4.420 nan 0.000 0.284 174 P C -1.472 175.914 177.300 0.142 0.000 1.253 174 P CA -0.437 62.671 63.100 0.013 0.000 0.800 174 P CB 0.362 32.083 31.700 0.034 0.000 0.961 175 Y N 1.207 121.499 120.300 -0.013 0.000 2.429 175 Y HA 0.437 4.991 4.550 0.006 0.000 0.342 175 Y C 0.533 176.338 175.900 -0.158 0.000 1.004 175 Y CA -1.404 56.615 58.100 -0.134 0.000 1.075 175 Y CB 1.480 39.808 38.460 -0.220 0.000 1.214 175 Y HN 0.176 nan 8.280 nan 0.000 0.455 176 L N 3.552 124.668 121.223 -0.179 0.000 2.334 176 L HA 0.468 4.811 4.340 0.006 0.000 0.275 176 L C -1.356 175.102 176.870 -0.688 0.000 1.036 176 L CA -0.929 53.721 54.840 -0.316 0.000 0.807 176 L CB 1.264 43.173 42.059 -0.251 0.000 1.231 176 L HN 0.506 nan 8.230 nan 0.000 0.438 177 Y N 1.562 121.542 120.300 -0.535 0.000 2.327 177 Y HA 0.407 4.960 4.550 0.006 0.000 0.325 177 Y C -0.737 174.752 175.900 -0.685 0.000 0.999 177 Y CA -0.429 57.346 58.100 -0.541 0.000 1.195 177 Y CB 1.313 39.548 38.460 -0.374 0.000 1.132 177 Y HN 0.261 nan 8.280 nan 0.000 0.455 178 F N 2.151 121.952 119.950 -0.247 0.000 2.385 178 F HA 0.625 5.156 4.527 0.005 0.000 0.360 178 F C 0.883 176.697 175.800 0.023 0.000 1.122 178 F CA -0.813 57.016 58.000 -0.286 0.000 1.090 178 F CB 1.230 39.852 39.000 -0.630 0.000 1.150 178 F HN 0.537 nan 8.300 nan 0.000 0.472 179 G N 3.876 112.898 108.800 0.370 0.000 2.434 179 G HA2 0.720 4.684 3.960 0.006 0.000 0.330 179 G HA3 0.720 4.684 3.960 0.006 0.000 0.330 179 G C -0.837 174.435 174.900 0.620 0.000 1.155 179 G CA -0.906 44.501 45.100 0.510 0.000 0.917 179 G HN 0.644 nan 8.290 nan 0.000 0.493 180 M N 0.147 120.022 119.600 0.459 0.000 2.719 180 M HA 0.538 5.021 4.480 0.006 0.000 0.291 180 M C -0.298 176.172 176.300 0.283 0.000 1.264 180 M CA -1.231 54.292 55.300 0.371 0.000 0.811 180 M CB 2.216 34.944 32.600 0.213 0.000 1.756 180 M HN 0.640 nan 8.290 nan 0.000 0.464 181 W N 2.921 124.322 121.300 0.168 0.000 2.435 181 W HA -0.032 4.632 4.660 0.006 0.000 0.337 181 W C 0.134 176.706 176.519 0.089 0.000 1.300 181 W CA 1.048 58.473 57.345 0.133 0.000 1.298 181 W CB 0.404 29.937 29.460 0.121 0.000 1.217 181 W HN 1.039 nan 8.180 nan 0.000 0.565 182 K N 2.081 121.996 120.400 -0.808 0.000 3.500 182 K HA -0.228 4.096 4.320 0.006 0.000 0.313 182 K C 0.379 176.715 176.600 -0.440 0.000 1.338 182 K CA 1.417 57.094 56.287 -1.017 0.000 0.963 182 K CB -1.602 29.989 32.500 -1.514 0.000 1.267 182 K HN 0.679 nan 8.250 nan 0.000 0.448 183 T N -1.083 113.283 114.554 -0.312 0.000 2.919 183 T HA 0.478 4.831 4.350 0.006 0.000 0.302 183 T C 0.168 174.632 174.700 -0.393 0.000 1.031 183 T CA -0.289 61.581 62.100 -0.383 0.000 1.127 183 T CB 1.707 70.209 68.868 -0.609 0.000 0.952 183 T HN 0.151 nan 8.240 nan 0.000 0.540 184 S N 1.376 116.884 115.700 -0.321 0.000 2.570 184 S HA 0.733 5.206 4.470 0.006 0.000 0.286 184 S C -0.900 173.695 174.600 -0.009 0.000 1.099 184 S CA -1.029 57.057 58.200 -0.190 0.000 0.913 184 S CB 1.036 64.156 63.200 -0.132 0.000 1.085 184 S HN 0.809 nan 8.310 nan 0.000 0.480 185 F N 0.128 119.982 119.950 -0.161 0.000 2.493 185 F HA 0.908 5.438 4.527 0.005 0.000 0.329 185 F C 0.099 175.841 175.800 -0.096 0.000 1.126 185 F CA -1.321 56.620 58.000 -0.097 0.000 0.937 185 F CB 0.547 39.478 39.000 -0.116 0.000 1.146 185 F HN 0.642 nan 8.300 nan 0.000 0.442 186 A N 2.932 125.773 122.820 0.035 0.000 2.346 186 A HA 0.266 4.589 4.320 0.006 0.000 0.252 186 A C -0.797 176.846 177.584 0.098 0.000 1.089 186 A CA -0.587 51.459 52.037 0.015 0.000 0.797 186 A CB 0.231 19.274 19.000 0.072 0.000 1.047 186 A HN 0.892 nan 8.150 nan 0.000 0.494 187 W N 2.138 123.522 121.300 0.141 0.000 2.347 187 W HA 0.342 5.005 4.660 0.005 0.000 0.333 187 W C 0.932 177.594 176.519 0.238 0.000 1.383 187 W CA 1.619 59.050 57.345 0.143 0.000 1.283 187 W CB 0.217 29.701 29.460 0.040 0.000 1.253 187 W HN 0.797 nan 8.180 nan 0.000 0.563 188 H N 0.373 119.625 119.070 0.303 0.000 3.003 188 H HA 0.465 5.025 4.556 0.006 0.000 0.327 188 H C -0.775 174.455 175.328 -0.163 0.000 1.353 188 H CA -0.825 55.305 56.048 0.137 0.000 1.142 188 H CB 0.825 30.590 29.762 0.005 0.000 1.864 188 H HN 0.249 nan 8.280 nan 0.000 0.529 189 T N -0.777 113.573 114.554 -0.340 0.000 2.948 189 T HA 0.362 4.715 4.350 0.006 0.000 0.285 189 T C 0.014 174.743 174.700 0.049 0.000 1.019 189 T CA -0.948 60.941 62.100 -0.352 0.000 1.013 189 T CB 1.969 70.540 68.868 -0.495 0.000 1.117 189 T HN 0.520 nan 8.240 nan 0.000 0.533 190 E N 1.301 121.560 120.200 0.097 0.000 2.392 190 E HA 0.139 4.492 4.350 0.006 0.000 0.259 190 E C -0.124 176.546 176.600 0.117 0.000 1.108 190 E CA -0.350 56.143 56.400 0.154 0.000 0.916 190 E CB 0.275 30.015 29.700 0.067 0.000 0.989 190 E HN 0.618 nan 8.360 nan 0.000 0.432 191 D N 2.235 122.698 120.400 0.104 0.000 2.571 191 D HA -0.111 4.533 4.640 0.006 0.000 0.231 191 D C 1.014 177.385 176.300 0.118 0.000 1.133 191 D CA 0.611 54.670 54.000 0.098 0.000 0.862 191 D CB 0.341 41.182 40.800 0.068 0.000 1.179 191 D HN 0.288 nan 8.370 nan 0.000 0.474 192 M N 1.261 120.964 119.600 0.173 0.000 2.703 192 M HA -0.267 4.216 4.480 0.006 0.000 0.186 192 M C -0.209 176.324 176.300 0.389 0.000 0.582 192 M CA 0.739 56.206 55.300 0.279 0.000 0.578 192 M CB -1.817 31.000 32.600 0.362 0.000 2.115 192 M HN 0.507 nan 8.290 nan 0.000 0.611 193 D N -0.306 120.248 120.400 0.258 0.000 2.751 193 D HA -0.186 4.457 4.640 0.006 0.000 0.233 193 D C 0.295 176.731 176.300 0.226 0.000 1.149 193 D CA 0.791 54.932 54.000 0.235 0.000 0.682 193 D CB -1.263 39.724 40.800 0.310 0.000 1.068 193 D HN 0.532 nan 8.370 nan 0.000 0.429 194 L N -0.557 120.697 121.223 0.052 0.000 2.474 194 L HA 0.111 4.454 4.340 0.006 0.000 0.259 194 L C 1.181 177.858 176.870 -0.321 0.000 1.232 194 L CA -0.208 54.438 54.840 -0.324 0.000 0.821 194 L CB 0.184 41.965 42.059 -0.464 0.000 1.108 194 L HN -0.046 nan 8.230 nan 0.000 0.495 195 Y N -0.336 119.558 120.300 -0.676 0.000 2.314 195 Y HA 0.282 4.835 4.550 0.006 0.000 0.334 195 Y C 0.664 176.114 175.900 -0.750 0.000 1.266 195 Y CA -0.329 57.241 58.100 -0.882 0.000 1.391 195 Y CB 1.089 38.446 38.460 -1.839 0.000 1.306 195 Y HN 0.532 nan 8.280 nan 0.000 0.558 196 S N 1.808 117.308 115.700 -0.333 0.000 2.599 196 S HA 0.759 5.232 4.470 0.006 0.000 0.287 196 S C -1.232 173.458 174.600 0.150 0.000 1.105 196 S CA -0.901 57.255 58.200 -0.072 0.000 0.899 196 S CB 1.922 65.133 63.200 0.018 0.000 1.100 196 S HN 0.672 nan 8.310 nan 0.000 0.482 197 I N 1.792 122.525 120.570 0.271 0.000 2.545 197 I HA 0.558 4.732 4.170 0.006 0.000 0.292 197 I C -1.536 174.739 176.117 0.262 0.000 1.040 197 I CA -0.580 60.903 61.300 0.304 0.000 1.068 197 I CB 1.730 39.883 38.000 0.254 0.000 1.251 197 I HN 0.838 nan 8.210 nan 0.000 0.424 198 N N 6.456 125.331 118.700 0.291 0.000 2.480 198 N HA 0.218 4.961 4.740 0.006 0.000 0.289 198 N C -2.185 173.476 175.510 0.252 0.000 1.073 198 N CA -0.313 52.887 53.050 0.249 0.000 0.885 198 N CB 1.757 40.388 38.487 0.240 0.000 1.421 198 N HN 0.562 nan 8.380 nan 0.000 0.503 199 Y N 3.751 124.068 120.300 0.027 0.000 2.331 199 Y HA 0.480 5.034 4.550 0.006 0.000 0.338 199 Y C -0.894 174.824 175.900 -0.303 0.000 0.992 199 Y CA -0.955 56.954 58.100 -0.318 0.000 1.121 199 Y CB 0.972 39.167 38.460 -0.442 0.000 1.184 199 Y HN 0.451 nan 8.280 nan 0.000 0.469 200 L N 7.284 127.945 121.223 -0.937 0.000 2.282 200 L HA 0.243 4.586 4.340 0.006 0.000 0.287 200 L C 0.958 177.211 176.870 -1.027 0.000 1.075 200 L CA 0.360 54.758 54.840 -0.737 0.000 0.839 200 L CB -0.182 41.593 42.059 -0.474 0.000 1.219 200 L HN 0.816 nan 8.230 nan 0.000 0.434 201 H N 5.105 123.741 119.070 -0.724 0.000 2.357 201 H HA 0.003 4.562 4.556 0.006 0.000 0.301 201 H C -0.149 174.884 175.328 -0.491 0.000 1.082 201 H CA 1.904 57.659 56.048 -0.489 0.000 1.342 201 H CB 0.207 29.745 29.762 -0.373 0.000 1.389 201 H HN 0.598 nan 8.280 nan 0.000 0.511 202 F N -3.199 116.507 119.950 -0.406 0.000 2.807 202 F HA 0.496 5.027 4.527 0.006 0.000 0.316 202 F C 0.273 175.907 175.800 -0.277 0.000 1.162 202 F CA -0.406 57.382 58.000 -0.352 0.000 0.910 202 F CB 0.755 39.489 39.000 -0.443 0.000 1.314 202 F HN 0.301 nan 8.300 nan 0.000 0.454 203 G N 0.761 109.645 108.800 0.141 0.000 2.512 203 G HA2 0.150 4.114 3.960 0.006 0.000 0.210 203 G HA3 0.150 4.114 3.960 0.006 0.000 0.210 203 G C -1.228 173.686 174.900 0.023 0.000 1.295 203 G CA -0.429 44.729 45.100 0.096 0.000 0.934 203 G HN 0.888 nan 8.290 nan 0.000 0.554 204 E N 1.164 121.394 120.200 0.050 0.000 2.371 204 E HA 0.477 4.831 4.350 0.006 0.000 0.257 204 E C -2.005 174.555 176.600 -0.066 0.000 1.134 204 E CA -1.359 55.080 56.400 0.066 0.000 0.919 204 E CB 0.106 29.927 29.700 0.203 0.000 1.025 204 E HN 0.288 nan 8.360 nan 0.000 0.438 205 P HA 0.081 nan 4.420 nan 0.000 0.271 205 P C -0.495 176.533 177.300 -0.454 0.000 1.233 205 P CA 0.077 62.921 63.100 -0.427 0.000 0.789 205 P CB 0.514 31.781 31.700 -0.721 0.000 0.951 206 K N 0.976 121.181 120.400 -0.325 0.000 2.323 206 K HA 0.464 4.787 4.320 0.006 0.000 0.259 206 K C -0.927 175.537 176.600 -0.226 0.000 0.947 206 K CA -0.380 55.763 56.287 -0.240 0.000 0.819 206 K CB 0.773 33.214 32.500 -0.097 0.000 1.109 206 K HN 0.303 nan 8.250 nan 0.000 0.429 207 S N 2.942 118.362 115.700 -0.467 0.000 2.489 207 S HA 0.503 4.976 4.470 0.006 0.000 0.291 207 S C -1.455 172.846 174.600 -0.498 0.000 1.151 207 S CA -0.629 57.300 58.200 -0.450 0.000 1.082 207 S CB 0.436 63.238 63.200 -0.663 0.000 1.019 207 S HN 0.445 nan 8.310 nan 0.000 0.492 208 W N 1.731 122.791 121.300 -0.399 0.000 2.781 208 W HA 0.620 5.284 4.660 0.006 0.000 0.345 208 W C -1.122 175.185 176.519 -0.353 0.000 1.085 208 W CA -0.691 56.518 57.345 -0.227 0.000 1.198 208 W CB 0.671 30.132 29.460 0.002 0.000 1.423 208 W HN 0.538 nan 8.180 nan 0.000 0.532 209 Y N 0.911 121.362 120.300 0.252 0.000 2.485 209 Y HA 0.659 5.213 4.550 0.006 0.000 0.345 209 Y C 0.238 176.403 175.900 0.442 0.000 0.998 209 Y CA -1.091 57.225 58.100 0.359 0.000 1.059 209 Y CB 2.509 41.149 38.460 0.300 0.000 1.234 209 Y HN 0.251 nan 8.280 nan 0.000 0.461 210 S N 0.937 117.091 115.700 0.758 0.000 2.540 210 S HA 0.759 5.233 4.470 0.006 0.000 0.275 210 S C -1.905 173.074 174.600 0.631 0.000 1.123 210 S CA -0.589 58.015 58.200 0.673 0.000 0.907 210 S CB 1.194 64.661 63.200 0.445 0.000 1.081 210 S HN 0.392 nan 8.310 nan 0.000 0.476 211 V N 5.189 125.418 119.914 0.525 0.000 2.459 211 V HA 0.493 4.616 4.120 0.006 0.000 0.295 211 V C -2.355 173.890 176.094 0.251 0.000 1.029 211 V CA -2.090 60.410 62.300 0.334 0.000 0.874 211 V CB 1.696 33.619 31.823 0.166 0.000 0.985 211 V HN 0.727 nan 8.190 nan 0.000 0.438 212 P HA 0.108 nan 4.420 nan 0.000 0.265 212 P C -2.075 175.257 177.300 0.054 0.000 1.193 212 P CA -0.856 62.327 63.100 0.139 0.000 0.765 212 P CB 0.197 32.017 31.700 0.201 0.000 0.823 213 P HA -0.243 nan 4.420 nan 0.000 0.217 213 P C 1.263 178.376 177.300 -0.312 0.000 1.151 213 P CA 1.552 64.572 63.100 -0.133 0.000 0.849 213 P CB -0.347 31.310 31.700 -0.072 0.000 0.787 214 E N -1.595 118.443 120.200 -0.269 0.000 2.401 214 E HA -0.205 4.148 4.350 0.006 0.000 0.199 214 E C 0.792 177.120 176.600 -0.454 0.000 1.023 214 E CA 1.041 57.268 56.400 -0.288 0.000 0.859 214 E CB -0.754 28.796 29.700 -0.250 0.000 0.780 214 E HN 0.458 nan 8.360 nan 0.000 0.523 215 H N -0.441 118.648 119.070 0.032 0.000 2.674 215 H HA 0.227 4.787 4.556 0.006 0.000 0.274 215 H C 1.759 177.104 175.328 0.029 0.000 1.121 215 H CA 0.424 56.495 56.048 0.038 0.000 1.132 215 H CB 0.940 30.719 29.762 0.028 0.000 1.606 215 H HN 0.309 nan 8.280 nan 0.000 0.558 216 G N 1.522 110.391 108.800 0.115 0.000 2.422 216 G HA2 -0.225 3.739 3.960 0.006 0.000 0.218 216 G HA3 -0.225 3.739 3.960 0.006 0.000 0.218 216 G C 1.829 176.815 174.900 0.144 0.000 1.146 216 G CA 0.275 45.420 45.100 0.076 0.000 0.769 216 G HN 0.153 nan 8.290 nan 0.000 0.547 217 K N 0.208 120.766 120.400 0.265 0.000 2.148 217 K HA 0.018 4.341 4.320 0.006 0.000 0.204 217 K C 2.403 179.041 176.600 0.063 0.000 1.050 217 K CA 0.432 56.838 56.287 0.199 0.000 0.942 217 K CB -0.245 32.363 32.500 0.180 0.000 0.724 217 K HN 0.266 nan 8.250 nan 0.000 0.446 218 R N 0.714 121.244 120.500 0.051 0.000 2.075 218 R HA -0.097 4.247 4.340 0.006 0.000 0.232 218 R C 2.337 178.571 176.300 -0.111 0.000 1.126 218 R CA 0.853 56.951 56.100 -0.004 0.000 0.963 218 R CB -0.286 30.047 30.300 0.055 0.000 0.858 218 R HN 0.047 nan 8.270 nan 0.000 0.435 219 L N 1.700 122.817 121.223 -0.176 0.000 2.012 219 L HA -0.181 4.162 4.340 0.006 0.000 0.210 219 L C 1.741 178.389 176.870 -0.369 0.000 1.073 219 L CA 1.898 56.525 54.840 -0.356 0.000 0.748 219 L CB -0.375 41.342 42.059 -0.570 0.000 0.891 219 L HN 0.179 nan 8.230 nan 0.000 0.431 220 E N -1.083 118.933 120.200 -0.307 0.000 2.058 220 E HA -0.295 4.059 4.350 0.006 0.000 0.194 220 E C 2.354 178.890 176.600 -0.107 0.000 0.997 220 E CA 1.457 57.742 56.400 -0.193 0.000 0.801 220 E CB -0.282 29.397 29.700 -0.035 0.000 0.746 220 E HN 0.373 nan 8.360 nan 0.000 0.450 221 R N 0.899 121.339 120.500 -0.100 0.000 2.091 221 R HA -0.162 4.182 4.340 0.006 0.000 0.238 221 R C 2.315 178.479 176.300 -0.228 0.000 1.136 221 R CA 1.435 57.468 56.100 -0.113 0.000 0.959 221 R CB -1.179 29.067 30.300 -0.090 0.000 0.856 221 R HN 0.305 nan 8.270 nan 0.000 0.437 222 L N 0.541 121.567 121.223 -0.330 0.000 2.017 222 L HA 0.136 4.479 4.340 0.006 0.000 0.208 222 L C 2.688 179.115 176.870 -0.740 0.000 1.073 222 L CA 2.459 56.917 54.840 -0.636 0.000 0.745 222 L CB -1.035 40.684 42.059 -0.566 0.000 0.894 222 L HN 0.422 nan 8.230 nan 0.000 0.432 223 A N -0.561 122.084 122.820 -0.291 0.000 1.908 223 A HA -0.301 4.022 4.320 0.006 0.000 0.218 223 A C 2.450 180.208 177.584 0.289 0.000 1.181 223 A CA 2.130 54.239 52.037 0.120 0.000 0.627 223 A CB -0.695 18.377 19.000 0.121 0.000 0.818 223 A HN 0.513 nan 8.150 nan 0.000 0.445 224 K N -0.653 119.843 120.400 0.159 0.000 2.097 224 K HA -0.109 4.214 4.320 0.006 0.000 0.206 224 K C 1.980 178.554 176.600 -0.042 0.000 1.049 224 K CA 1.443 57.811 56.287 0.135 0.000 0.933 224 K CB -0.516 32.040 32.500 0.093 0.000 0.717 224 K HN 0.388 nan 8.250 nan 0.000 0.442 225 G N 0.150 108.828 108.800 -0.203 0.000 2.408 225 G HA2 -0.182 3.782 3.960 0.006 0.000 0.217 225 G HA3 -0.182 3.782 3.960 0.006 0.000 0.217 225 G C 1.113 175.886 174.900 -0.213 0.000 1.150 225 G CA 0.359 45.302 45.100 -0.261 0.000 0.776 225 G HN 0.230 nan 8.290 nan 0.000 0.542 226 F N -0.014 119.764 119.950 -0.286 0.000 2.259 226 F HA 0.300 4.830 4.527 0.005 0.000 0.298 226 F C 0.689 176.017 175.800 -0.787 0.000 1.088 226 F CA -0.399 57.250 58.000 -0.585 0.000 1.358 226 F CB -0.276 38.256 39.000 -0.780 0.000 1.040 226 F HN 0.020 nan 8.300 nan 0.000 0.505 227 F N 0.454 120.448 119.950 0.073 0.000 2.584 227 F HA 0.345 4.875 4.527 0.006 0.000 0.328 227 F C -1.752 173.908 175.800 -0.233 0.000 1.407 227 F CA -1.957 55.994 58.000 -0.082 0.000 1.145 227 F CB 0.250 39.188 39.000 -0.103 0.000 1.440 227 F HN -0.248 nan 8.300 nan 0.000 0.580 228 P HA -0.088 nan 4.420 nan 0.000 0.219 228 P C 1.794 179.037 177.300 -0.095 0.000 1.150 228 P CA 1.313 64.365 63.100 -0.079 0.000 0.814 228 P CB 0.316 31.982 31.700 -0.058 0.000 0.787 229 G N 0.419 109.179 108.800 -0.067 0.000 2.459 229 G HA2 -0.244 3.720 3.960 0.006 0.000 0.217 229 G HA3 -0.244 3.720 3.960 0.006 0.000 0.217 229 G C 1.771 176.605 174.900 -0.110 0.000 1.183 229 G CA 1.121 46.187 45.100 -0.055 0.000 0.776 229 G HN 0.224 nan 8.290 nan 0.000 0.552 230 S N 1.177 116.746 115.700 -0.218 0.000 2.370 230 S HA -0.052 4.421 4.470 0.006 0.000 0.226 230 S C 2.783 177.105 174.600 -0.463 0.000 1.033 230 S CA 1.298 59.273 58.200 -0.375 0.000 1.011 230 S CB -0.455 62.327 63.200 -0.697 0.000 0.852 230 S HN 0.606 nan 8.310 nan 0.000 0.457 231 A N 1.132 123.591 122.820 -0.601 0.000 1.933 231 A HA -0.108 4.215 4.320 0.006 0.000 0.218 231 A C 2.331 179.887 177.584 -0.046 0.000 1.175 231 A CA 2.021 53.921 52.037 -0.230 0.000 0.628 231 A CB -1.326 17.605 19.000 -0.116 0.000 0.814 231 A HN 0.596 nan 8.150 nan 0.000 0.444 232 Q N -0.831 118.934 119.800 -0.058 0.000 2.224 232 Q HA -0.051 4.292 4.340 0.006 0.000 0.203 232 Q C 2.098 178.109 176.000 0.018 0.000 0.970 232 Q CA 1.971 57.768 55.803 -0.009 0.000 0.865 232 Q CB -1.037 27.693 28.738 -0.013 0.000 0.922 232 Q HN 0.706 nan 8.270 nan 0.000 0.445 233 S N -1.735 113.978 115.700 0.022 0.000 2.524 233 S HA 0.299 4.773 4.470 0.006 0.000 0.216 233 S C 0.419 175.084 174.600 0.108 0.000 0.987 233 S CA 0.326 58.563 58.200 0.061 0.000 0.909 233 S CB 0.074 63.314 63.200 0.066 0.000 0.781 233 S HN 0.771 nan 8.310 nan 0.000 0.521 234 C N 1.380 120.752 119.300 0.121 0.000 2.924 234 C HA 0.550 5.013 4.460 0.006 0.000 0.400 234 C C 1.194 176.287 174.990 0.173 0.000 1.032 234 C CA -0.047 59.069 59.018 0.163 0.000 1.236 234 C CB 0.293 28.181 27.740 0.246 0.000 1.660 234 C HN 0.484 nan 8.230 nan 0.000 0.510 235 E N 2.953 123.237 120.200 0.141 0.000 2.068 235 E HA -0.168 4.185 4.350 0.006 0.000 0.207 235 E C 1.471 178.174 176.600 0.171 0.000 1.032 235 E CA 2.007 58.494 56.400 0.145 0.000 0.839 235 E CB -0.464 29.300 29.700 0.107 0.000 0.758 235 E HN 1.871 nan 8.360 nan 0.000 0.457 236 A N 0.249 123.140 122.820 0.118 0.000 2.929 236 A HA 0.510 4.833 4.320 0.006 0.000 0.279 236 A C 1.309 178.838 177.584 -0.091 0.000 1.418 236 A CA 0.333 52.402 52.037 0.054 0.000 1.035 236 A CB -1.273 17.774 19.000 0.080 0.000 1.047 236 A HN 0.737 nan 8.150 nan 0.000 0.609 237 F N -1.522 118.300 119.950 -0.212 0.000 2.365 237 F HA -0.078 4.452 4.527 0.005 0.000 0.300 237 F C 1.229 176.768 175.800 -0.436 0.000 1.090 237 F CA 0.883 58.539 58.000 -0.574 0.000 1.408 237 F CB -0.528 38.288 39.000 -0.307 0.000 1.060 237 F HN 0.216 nan 8.300 nan 0.000 0.534 238 L N 0.618 121.247 121.223 -0.990 0.000 2.187 238 L HA -0.139 4.205 4.340 0.006 0.000 0.213 238 L C 2.562 179.344 176.870 -0.147 0.000 1.100 238 L CA 1.103 55.610 54.840 -0.556 0.000 0.765 238 L CB -0.684 41.167 42.059 -0.346 0.000 0.904 238 L HN 0.175 nan 8.230 nan 0.000 0.437 239 R N -0.688 119.747 120.500 -0.108 0.000 2.241 239 R HA -0.129 4.215 4.340 0.006 0.000 0.224 239 R C 1.805 178.184 176.300 0.132 0.000 1.101 239 R CA 0.841 56.968 56.100 0.045 0.000 0.995 239 R CB -0.465 29.885 30.300 0.084 0.000 0.870 239 R HN 0.609 nan 8.270 nan 0.000 0.463 240 H N 0.839 119.939 119.070 0.050 0.000 2.543 240 H HA 0.004 4.565 4.556 0.007 0.000 0.286 240 H C 0.199 175.534 175.328 0.011 0.000 1.037 240 H CA 0.102 56.175 56.048 0.042 0.000 1.250 240 H CB 0.032 29.830 29.762 0.061 0.000 1.373 240 H HN 0.002 nan 8.280 nan 0.000 0.580 241 K N -0.474 119.993 120.400 0.110 0.000 3.148 241 K HA -0.234 4.090 4.320 0.006 0.000 0.267 241 K C 0.096 176.720 176.600 0.040 0.000 0.996 241 K CA 0.646 56.965 56.287 0.054 0.000 0.737 241 K CB -1.068 31.418 32.500 -0.023 0.000 1.308 241 K HN 0.467 nan 8.250 nan 0.000 0.470 242 M N -0.872 118.744 119.600 0.028 0.000 2.306 242 M HA 0.023 4.507 4.480 0.006 0.000 0.292 242 M C -0.141 176.126 176.300 -0.054 0.000 1.018 242 M CA 0.227 55.500 55.300 -0.044 0.000 1.007 242 M CB 1.245 33.780 32.600 -0.109 0.000 1.510 242 M HN -0.014 nan 8.290 nan 0.000 0.537 243 T N 2.614 117.160 114.554 -0.014 0.000 2.743 243 T HA 0.592 4.945 4.350 0.006 0.000 0.292 243 T C -0.414 174.410 174.700 0.206 0.000 0.972 243 T CA -0.234 61.847 62.100 -0.032 0.000 0.967 243 T CB 1.027 69.812 68.868 -0.138 0.000 0.926 243 T HN 0.111 nan 8.240 nan 0.000 0.459 244 L N 4.689 126.090 121.223 0.296 0.000 2.322 244 L HA 0.677 5.020 4.340 0.006 0.000 0.281 244 L C -0.483 176.757 176.870 0.616 0.000 1.014 244 L CA -0.913 54.215 54.840 0.480 0.000 0.815 244 L CB 1.475 43.783 42.059 0.415 0.000 1.247 244 L HN 0.519 nan 8.230 nan 0.000 0.421 245 I N 1.814 122.777 120.570 0.654 0.000 2.512 245 I HA 0.221 4.394 4.170 0.006 0.000 0.287 245 I C 0.199 176.323 176.117 0.013 0.000 1.069 245 I CA -0.442 61.050 61.300 0.319 0.000 1.056 245 I CB 2.313 40.399 38.000 0.143 0.000 1.229 245 I HN 0.647 nan 8.210 nan 0.000 0.429 246 S N 6.474 121.866 115.700 -0.514 0.000 2.593 246 S HA 0.312 4.785 4.470 0.006 0.000 0.269 246 S C -1.541 172.562 174.600 -0.829 0.000 1.334 246 S CA -0.851 56.548 58.200 -1.336 0.000 1.015 246 S CB 0.780 63.196 63.200 -1.307 0.000 0.912 246 S HN 0.509 nan 8.310 nan 0.000 0.541 247 P HA -0.086 nan 4.420 nan 0.000 0.220 247 P C 1.523 178.613 177.300 -0.351 0.000 1.148 247 P CA 0.950 63.602 63.100 -0.746 0.000 0.803 247 P CB -0.086 31.392 31.700 -0.369 0.000 0.782 248 L N -1.685 119.357 121.223 -0.301 0.000 2.093 248 L HA -0.111 4.233 4.340 0.006 0.000 0.208 248 L C 2.763 179.559 176.870 -0.124 0.000 1.085 248 L CA 1.185 55.940 54.840 -0.141 0.000 0.755 248 L CB -0.774 41.207 42.059 -0.131 0.000 0.904 248 L HN -0.046 nan 8.230 nan 0.000 0.435 249 M N -0.395 119.092 119.600 -0.189 0.000 2.132 249 M HA -0.163 4.321 4.480 0.006 0.000 0.263 249 M C 2.373 178.703 176.300 0.050 0.000 1.065 249 M CA 1.670 56.931 55.300 -0.065 0.000 1.122 249 M CB -0.836 31.659 32.600 -0.176 0.000 1.365 249 M HN 0.241 nan 8.290 nan 0.000 0.411 250 L N -0.479 120.672 121.223 -0.120 0.000 2.012 250 L HA -0.267 4.077 4.340 0.006 0.000 0.210 250 L C 2.590 179.514 176.870 0.089 0.000 1.073 250 L CA 1.376 56.163 54.840 -0.089 0.000 0.748 250 L CB -0.796 41.016 42.059 -0.411 0.000 0.891 250 L HN 0.331 nan 8.230 nan 0.000 0.431 251 K N 0.441 120.920 120.400 0.130 0.000 2.063 251 K HA -0.246 4.078 4.320 0.006 0.000 0.208 251 K C 2.219 178.844 176.600 0.042 0.000 1.048 251 K CA 1.536 57.927 56.287 0.173 0.000 0.928 251 K CB -0.033 32.576 32.500 0.181 0.000 0.713 251 K HN 0.131 nan 8.250 nan 0.000 0.442 252 K N -0.396 119.992 120.400 -0.020 0.000 2.209 252 K HA -0.152 4.171 4.320 0.006 0.000 0.204 252 K C 0.739 177.119 176.600 -0.366 0.000 1.048 252 K CA 1.378 57.546 56.287 -0.198 0.000 0.940 252 K CB 0.093 32.443 32.500 -0.249 0.000 0.729 252 K HN 0.170 nan 8.250 nan 0.000 0.451 253 Y N -0.619 119.692 120.300 0.019 0.000 2.636 253 Y HA 0.256 4.809 4.550 0.006 0.000 0.260 253 Y C 0.844 176.736 175.900 -0.015 0.000 1.177 253 Y CA 0.037 58.143 58.100 0.010 0.000 1.209 253 Y CB 1.321 39.803 38.460 0.037 0.000 1.166 253 Y HN 0.222 nan 8.280 nan 0.000 0.531 254 G N 1.025 109.871 108.800 0.077 0.000 2.176 254 G HA2 -0.258 3.705 3.960 0.006 0.000 0.252 254 G HA3 -0.258 3.705 3.960 0.006 0.000 0.252 254 G C -0.180 174.732 174.900 0.020 0.000 1.024 254 G CA -0.142 44.979 45.100 0.035 0.000 0.755 254 G HN 0.179 nan 8.290 nan 0.000 0.507 255 I N 1.171 121.775 120.570 0.056 0.000 2.337 255 I HA 0.259 4.432 4.170 0.006 0.000 0.291 255 I C -1.798 174.380 176.117 0.100 0.000 1.046 255 I CA -2.864 58.449 61.300 0.022 0.000 1.324 255 I CB 0.569 38.554 38.000 -0.024 0.000 1.409 255 I HN -0.106 nan 8.210 nan 0.000 0.494 256 P HA 0.295 nan 4.420 nan 0.000 0.271 256 P C -0.812 176.601 177.300 0.189 0.000 1.216 256 P CA 0.182 63.265 63.100 -0.029 0.000 0.771 256 P CB 0.402 31.941 31.700 -0.269 0.000 0.864 257 F N -0.224 119.761 119.950 0.059 0.000 2.713 257 F HA 0.769 5.299 4.527 0.006 0.000 0.311 257 F C -1.652 174.261 175.800 0.188 0.000 1.141 257 F CA -1.014 57.083 58.000 0.162 0.000 0.939 257 F CB 1.415 40.546 39.000 0.219 0.000 1.325 257 F HN 0.092 nan 8.300 nan 0.000 0.453 258 D N 0.498 121.049 120.400 0.251 0.000 2.531 258 D HA 0.555 5.199 4.640 0.006 0.000 0.244 258 D C -1.693 174.857 176.300 0.417 0.000 1.090 258 D CA -0.503 53.587 54.000 0.150 0.000 0.989 258 D CB 2.810 43.675 40.800 0.109 0.000 1.433 258 D HN 0.720 nan 8.370 nan 0.000 0.492 259 K N 0.057 120.624 120.400 0.280 0.000 2.435 259 K HA 0.765 5.088 4.320 0.006 0.000 0.251 259 K C -1.412 175.231 176.600 0.071 0.000 0.954 259 K CA -1.086 55.340 56.287 0.232 0.000 0.820 259 K CB 3.127 35.802 32.500 0.291 0.000 1.292 259 K HN 0.130 nan 8.250 nan 0.000 0.436 260 V N 0.760 120.669 119.914 -0.009 0.000 3.077 260 V HA 0.391 4.514 4.120 0.006 0.000 0.299 260 V C -1.666 174.353 176.094 -0.124 0.000 1.276 260 V CA -0.334 61.918 62.300 -0.079 0.000 0.993 260 V CB 2.643 34.426 31.823 -0.067 0.000 1.076 260 V HN 0.847 nan 8.190 nan 0.000 0.434 261 T N 5.306 119.732 114.554 -0.212 0.000 2.758 261 T HA 0.389 4.743 4.350 0.006 0.000 0.285 261 T C -0.592 174.016 174.700 -0.152 0.000 0.981 261 T CA -0.065 61.897 62.100 -0.229 0.000 0.965 261 T CB 1.155 69.779 68.868 -0.407 0.000 0.927 261 T HN 0.778 nan 8.240 nan 0.000 0.448 262 Q N 3.517 123.269 119.800 -0.080 0.000 2.274 262 Q HA 0.219 4.563 4.340 0.006 0.000 0.256 262 Q C -0.370 175.539 176.000 -0.153 0.000 0.927 262 Q CA -0.520 55.222 55.803 -0.101 0.000 0.939 262 Q CB 0.713 29.454 28.738 0.005 0.000 1.201 262 Q HN 0.566 nan 8.270 nan 0.000 0.426 263 E N 1.783 121.888 120.200 -0.157 0.000 2.254 263 E HA 0.442 4.796 4.350 0.006 0.000 0.261 263 E C -0.617 175.865 176.600 -0.196 0.000 1.051 263 E CA -0.721 55.586 56.400 -0.155 0.000 0.902 263 E CB 1.034 30.673 29.700 -0.102 0.000 1.168 263 E HN 0.759 nan 8.360 nan 0.000 0.423 264 A N 0.129 122.843 122.820 -0.177 0.000 2.561 264 A HA 0.346 4.670 4.320 0.006 0.000 0.234 264 A C 1.217 178.666 177.584 -0.226 0.000 1.055 264 A CA 1.001 52.903 52.037 -0.226 0.000 0.756 264 A CB -0.656 18.275 19.000 -0.115 0.000 0.986 264 A HN 0.852 nan 8.150 nan 0.000 0.505 265 G N 1.342 109.917 108.800 -0.375 0.000 2.176 265 G HA2 -0.205 3.759 3.960 0.006 0.000 0.253 265 G HA3 -0.205 3.759 3.960 0.006 0.000 0.253 265 G C -0.008 174.773 174.900 -0.197 0.000 0.979 265 G CA 0.644 45.617 45.100 -0.212 0.000 0.641 265 G HN 0.911 nan 8.290 nan 0.000 0.530 266 E N -0.785 119.204 120.200 -0.351 0.000 2.212 266 E HA 0.674 5.027 4.350 0.006 0.000 0.270 266 E C -0.749 175.695 176.600 -0.261 0.000 0.956 266 E CA -0.886 55.386 56.400 -0.212 0.000 0.825 266 E CB 1.141 30.745 29.700 -0.160 0.000 1.167 266 E HN 0.139 nan 8.360 nan 0.000 0.400 267 F N 1.614 121.595 119.950 0.053 0.000 2.422 267 F HA 0.378 4.908 4.527 0.006 0.000 0.333 267 F C 0.226 176.018 175.800 -0.014 0.000 1.095 267 F CA -0.786 57.296 58.000 0.137 0.000 1.038 267 F CB 1.000 40.168 39.000 0.280 0.000 1.156 267 F HN 0.112 nan 8.300 nan 0.000 0.483 268 M N 4.635 124.291 119.600 0.094 0.000 2.456 268 M HA 0.466 4.950 4.480 0.006 0.000 0.324 268 M C -0.862 175.402 176.300 -0.060 0.000 1.124 268 M CA -0.668 54.514 55.300 -0.197 0.000 0.959 268 M CB 2.001 34.082 32.600 -0.866 0.000 1.692 268 M HN 0.285 nan 8.290 nan 0.000 0.444 269 I N 2.244 122.758 120.570 -0.094 0.000 2.406 269 I HA 0.384 4.557 4.170 0.006 0.000 0.290 269 I C 0.440 176.351 176.117 -0.344 0.000 0.999 269 I CA -0.388 60.831 61.300 -0.134 0.000 1.124 269 I CB 1.773 39.687 38.000 -0.143 0.000 1.289 269 I HN 0.688 nan 8.210 nan 0.000 0.441 270 T N 3.359 117.689 114.554 -0.373 0.000 2.895 270 T HA 0.721 5.075 4.350 0.006 0.000 0.283 270 T C -0.656 173.744 174.700 -0.500 0.000 1.014 270 T CA -0.356 61.524 62.100 -0.366 0.000 1.037 270 T CB 1.245 69.845 68.868 -0.447 0.000 1.006 270 T HN 0.159 nan 8.240 nan 0.000 0.468 271 F N 1.742 121.546 119.950 -0.244 0.000 2.523 271 F HA 0.546 5.077 4.527 0.006 0.000 0.329 271 F C -2.151 173.307 175.800 -0.570 0.000 1.061 271 F CA -2.775 54.919 58.000 -0.509 0.000 0.967 271 F CB 1.349 40.183 39.000 -0.276 0.000 1.218 271 F HN 0.380 nan 8.300 nan 0.000 0.480 272 P HA -0.138 nan 4.420 nan 0.000 0.260 272 P C -0.428 176.697 177.300 -0.292 0.000 1.172 272 P CA 0.906 63.629 63.100 -0.628 0.000 0.760 272 P CB -0.138 30.821 31.700 -1.236 0.000 0.773 273 Y N 1.563 121.735 120.300 -0.213 0.000 4.409 273 Y HA -0.234 4.319 4.550 0.005 0.000 0.228 273 Y C 0.628 176.457 175.900 -0.119 0.000 1.108 273 Y CA 1.312 59.347 58.100 -0.108 0.000 1.955 273 Y CB -1.671 36.874 38.460 0.141 0.000 1.615 273 Y HN 0.477 nan 8.280 nan 0.000 0.665 274 G N 1.148 109.859 108.800 -0.150 0.000 2.393 274 G HA2 0.370 4.333 3.960 0.006 0.000 0.311 274 G HA3 0.370 4.333 3.960 0.006 0.000 0.311 274 G C -0.723 174.206 174.900 0.048 0.000 1.067 274 G CA -0.407 44.680 45.100 -0.021 0.000 1.000 274 G HN 0.319 nan 8.290 nan 0.000 0.422 275 Y N 3.768 124.095 120.300 0.046 0.000 2.544 275 Y HA 0.179 4.732 4.550 0.005 0.000 0.330 275 Y C 1.389 177.591 175.900 0.504 0.000 1.136 275 Y CA 0.378 58.578 58.100 0.167 0.000 1.417 275 Y CB 0.494 39.013 38.460 0.098 0.000 1.229 275 Y HN 0.655 nan 8.280 nan 0.000 0.532 276 H N 1.083 120.390 119.070 0.395 0.000 2.980 276 H HA 0.941 5.500 4.556 0.006 0.000 0.367 276 H C -1.569 173.641 175.328 -0.196 0.000 1.206 276 H CA -1.404 54.784 56.048 0.234 0.000 1.126 276 H CB 1.539 31.514 29.762 0.354 0.000 1.838 276 H HN 0.646 nan 8.280 nan 0.000 0.552 277 A N 0.176 122.662 122.820 -0.557 0.000 2.610 277 A HA 0.838 5.162 4.320 0.006 0.000 0.291 277 A C -0.568 176.327 177.584 -1.148 0.000 1.086 277 A CA -0.217 51.211 52.037 -1.015 0.000 0.677 277 A CB 1.780 19.738 19.000 -1.736 0.000 1.278 277 A HN 1.402 nan 8.150 nan 0.000 0.414 278 G N -1.264 106.402 108.800 -1.891 0.000 2.340 278 G HA2 0.732 4.696 3.960 0.006 0.000 0.299 278 G HA3 0.732 4.696 3.960 0.006 0.000 0.299 278 G C -1.397 172.824 174.900 -1.132 0.000 1.291 278 G CA 0.220 44.421 45.100 -1.498 0.000 0.841 278 G HN 2.115 nan 8.290 nan 0.000 0.500 279 F N -1.188 118.297 119.950 -0.775 0.000 2.654 279 F HA 0.709 5.240 4.527 0.005 0.000 0.308 279 F C -0.961 174.682 175.800 -0.262 0.000 1.108 279 F CA -1.602 56.030 58.000 -0.613 0.000 0.957 279 F CB 1.152 39.451 39.000 -1.168 0.000 1.309 279 F HN 0.360 nan 8.300 nan 0.000 0.446 280 N N 1.229 119.907 118.700 -0.037 0.000 2.518 280 N HA 0.185 4.929 4.740 0.006 0.000 0.283 280 N C 0.460 176.226 175.510 0.428 0.000 1.119 280 N CA -0.418 52.680 53.050 0.081 0.000 0.983 280 N CB 1.030 39.519 38.487 0.003 0.000 1.139 280 N HN 0.855 nan 8.380 nan 0.000 0.465 281 H N 0.185 119.409 119.070 0.256 0.000 2.448 281 H HA 0.109 4.668 4.556 0.006 0.000 0.292 281 H C 1.105 176.713 175.328 0.468 0.000 1.035 281 H CA 0.214 56.528 56.048 0.443 0.000 1.349 281 H CB 0.792 30.712 29.762 0.264 0.000 1.425 281 H HN 0.669 nan 8.280 nan 0.000 0.539 282 G N -0.112 108.973 108.800 0.475 0.000 2.494 282 G HA2 0.169 4.132 3.960 0.006 0.000 0.308 282 G HA3 0.169 4.132 3.960 0.006 0.000 0.308 282 G C -1.710 173.421 174.900 0.386 0.000 1.263 282 G CA -0.929 44.426 45.100 0.426 0.000 0.840 282 G HN 0.083 nan 8.290 nan 0.000 0.479 283 F N 2.935 123.050 119.950 0.276 0.000 2.571 283 F HA 0.451 4.981 4.527 0.005 0.000 0.384 283 F C 0.305 176.266 175.800 0.269 0.000 1.058 283 F CA -0.405 57.781 58.000 0.311 0.000 1.200 283 F CB -0.073 39.107 39.000 0.300 0.000 1.077 283 F HN 0.760 nan 8.300 nan 0.000 0.558 284 N N 4.704 123.107 118.700 -0.494 0.000 3.020 284 N HA 0.414 5.158 4.740 0.006 0.000 0.248 284 N C -2.017 173.005 175.510 -0.813 0.000 1.480 284 N CA -0.907 51.760 53.050 -0.639 0.000 0.874 284 N CB 1.395 39.696 38.487 -0.310 0.000 1.433 284 N HN 0.650 nan 8.380 nan 0.000 0.530 285 C N 0.559 119.211 119.300 -1.080 0.000 2.446 285 C HA 0.937 5.400 4.460 0.006 0.000 0.329 285 C C -0.736 173.836 174.990 -0.697 0.000 1.166 285 C CA -0.032 58.333 59.018 -1.089 0.000 1.341 285 C CB -0.278 26.512 27.740 -1.584 0.000 1.970 285 C HN 0.956 nan 8.230 nan 0.000 0.452 286 A N 4.372 126.939 122.820 -0.422 0.000 2.356 286 A HA 0.861 5.184 4.320 0.006 0.000 0.323 286 A C -0.944 176.676 177.584 0.059 0.000 1.119 286 A CA -0.416 51.529 52.037 -0.155 0.000 0.790 286 A CB 1.201 20.128 19.000 -0.122 0.000 1.273 286 A HN 0.916 nan 8.150 nan 0.000 0.452 287 E N 0.355 120.692 120.200 0.229 0.000 2.222 287 E HA 0.628 4.982 4.350 0.006 0.000 0.267 287 E C -1.089 175.695 176.600 0.306 0.000 0.884 287 E CA -0.354 56.246 56.400 0.334 0.000 0.764 287 E CB 1.599 31.641 29.700 0.569 0.000 1.169 287 E HN 0.629 nan 8.360 nan 0.000 0.413 288 S N 2.161 118.040 115.700 0.298 0.000 2.550 288 S HA 0.630 5.103 4.470 0.006 0.000 0.270 288 S C -1.411 173.285 174.600 0.160 0.000 1.145 288 S CA -0.338 58.010 58.200 0.247 0.000 0.852 288 S CB 2.115 65.467 63.200 0.254 0.000 1.119 288 S HN 0.510 nan 8.310 nan 0.000 0.465 289 T N 2.034 116.645 114.554 0.095 0.000 2.739 289 T HA 0.500 4.854 4.350 0.006 0.000 0.303 289 T C -1.458 173.255 174.700 0.022 0.000 1.389 289 T CA -0.629 61.471 62.100 0.001 0.000 1.001 289 T CB 1.067 69.902 68.868 -0.056 0.000 1.436 289 T HN 0.728 nan 8.240 nan 0.000 0.500 290 N N 0.084 118.757 118.700 -0.045 0.000 2.482 290 N HA 0.797 5.540 4.740 0.006 0.000 0.279 290 N C -0.920 174.579 175.510 -0.018 0.000 1.182 290 N CA -0.564 52.437 53.050 -0.081 0.000 0.969 290 N CB 0.976 39.363 38.487 -0.166 0.000 1.201 290 N HN 0.550 nan 8.380 nan 0.000 0.523 291 F N -1.852 117.965 119.950 -0.222 0.000 2.779 291 F HA 0.884 5.414 4.527 0.006 0.000 0.316 291 F C -1.694 173.887 175.800 -0.365 0.000 1.164 291 F CA -1.247 56.585 58.000 -0.281 0.000 0.924 291 F CB 0.809 39.665 39.000 -0.240 0.000 1.348 291 F HN 0.476 nan 8.300 nan 0.000 0.467 292 A N 0.489 123.192 122.820 -0.194 0.000 2.515 292 A HA 0.903 5.227 4.320 0.006 0.000 0.296 292 A C -0.706 176.783 177.584 -0.159 0.000 1.094 292 A CA -0.184 51.665 52.037 -0.314 0.000 0.718 292 A CB 1.462 20.164 19.000 -0.496 0.000 1.307 292 A HN 1.468 nan 8.150 nan 0.000 0.408 293 T N -2.037 112.470 114.554 -0.078 0.000 2.831 293 T HA 0.513 4.867 4.350 0.006 0.000 0.287 293 T C 0.760 175.474 174.700 0.022 0.000 1.070 293 T CA -0.691 61.368 62.100 -0.067 0.000 1.010 293 T CB 1.238 70.047 68.868 -0.099 0.000 1.264 293 T HN 0.553 nan 8.240 nan 0.000 0.532 294 R N -0.311 120.133 120.500 -0.094 0.000 2.120 294 R HA -0.012 4.331 4.340 0.006 0.000 0.234 294 R C 2.628 178.910 176.300 -0.029 0.000 1.123 294 R CA 1.339 57.337 56.100 -0.170 0.000 0.975 294 R CB -0.307 29.865 30.300 -0.215 0.000 0.866 294 R HN 0.615 nan 8.270 nan 0.000 0.446 295 R N 0.188 120.731 120.500 0.072 0.000 2.120 295 R HA -0.206 4.138 4.340 0.006 0.000 0.234 295 R C 1.906 178.344 176.300 0.230 0.000 1.123 295 R CA 1.650 57.831 56.100 0.136 0.000 0.975 295 R CB -0.327 30.074 30.300 0.169 0.000 0.866 295 R HN 0.378 nan 8.270 nan 0.000 0.446 296 W N 1.129 122.494 121.300 0.107 0.000 2.350 296 W HA -0.166 4.497 4.660 0.005 0.000 0.289 296 W C 1.312 177.845 176.519 0.023 0.000 1.215 296 W CA 1.400 58.789 57.345 0.073 0.000 1.236 296 W CB -0.178 29.294 29.460 0.020 0.000 1.130 296 W HN 0.065 nan 8.180 nan 0.000 0.541 297 I N 0.738 121.016 120.570 -0.487 0.000 2.194 297 I HA -0.336 3.837 4.170 0.006 0.000 0.246 297 I C 2.393 178.092 176.117 -0.696 0.000 1.093 297 I CA 2.062 62.857 61.300 -0.842 0.000 1.355 297 I CB -0.742 37.025 38.000 -0.389 0.000 1.046 297 I HN -0.023 nan 8.210 nan 0.000 0.413 298 E N 0.447 120.401 120.200 -0.410 0.000 2.110 298 E HA -0.214 4.139 4.350 0.006 0.000 0.193 298 E C 2.022 178.374 176.600 -0.413 0.000 0.988 298 E CA 1.596 57.772 56.400 -0.373 0.000 0.804 298 E CB -0.290 29.220 29.700 -0.317 0.000 0.745 298 E HN 0.494 nan 8.360 nan 0.000 0.458 299 Y N -0.521 119.523 120.300 -0.427 0.000 2.181 299 Y HA -0.066 4.487 4.550 0.005 0.000 0.288 299 Y C 2.366 178.027 175.900 -0.398 0.000 1.146 299 Y CA 1.431 59.331 58.100 -0.333 0.000 1.164 299 Y CB -0.760 37.591 38.460 -0.182 0.000 0.982 299 Y HN 0.194 nan 8.280 nan 0.000 0.515 300 G N -0.102 108.278 108.800 -0.701 0.000 2.440 300 G HA2 -0.266 3.698 3.960 0.006 0.000 0.218 300 G HA3 -0.266 3.698 3.960 0.006 0.000 0.218 300 G C 1.616 176.359 174.900 -0.261 0.000 1.154 300 G CA 1.040 45.800 45.100 -0.566 0.000 0.767 300 G HN 0.320 nan 8.290 nan 0.000 0.552 301 K N -0.154 120.057 120.400 -0.315 0.000 2.147 301 K HA -0.036 4.287 4.320 0.006 0.000 0.205 301 K C 2.378 178.975 176.600 -0.004 0.000 1.049 301 K CA 1.179 57.402 56.287 -0.106 0.000 0.936 301 K CB -0.025 32.358 32.500 -0.195 0.000 0.722 301 K HN 0.350 nan 8.250 nan 0.000 0.446 302 Q N -0.291 119.459 119.800 -0.084 0.000 2.247 302 Q HA 0.230 4.573 4.340 0.006 0.000 0.211 302 Q C -0.372 175.606 176.000 -0.036 0.000 0.861 302 Q CA -0.432 55.332 55.803 -0.065 0.000 0.949 302 Q CB 1.167 29.814 28.738 -0.151 0.000 1.115 302 Q HN 0.160 nan 8.270 nan 0.000 0.507 303 A N 1.125 123.949 122.820 0.007 0.000 2.546 303 A HA 0.185 4.508 4.320 0.006 0.000 0.243 303 A C 0.171 177.799 177.584 0.073 0.000 1.063 303 A CA -0.015 52.061 52.037 0.066 0.000 0.757 303 A CB 0.289 19.366 19.000 0.129 0.000 0.991 303 A HN 0.104 nan 8.150 nan 0.000 0.503 304 V N 5.123 125.087 119.914 0.083 0.000 2.385 304 V HA 0.244 4.367 4.120 0.006 0.000 0.269 304 V C 0.310 176.470 176.094 0.109 0.000 1.043 304 V CA 0.043 62.397 62.300 0.089 0.000 0.906 304 V CB 0.286 32.163 31.823 0.090 0.000 0.995 304 V HN 0.689 nan 8.190 nan 0.000 0.467 305 L N 4.159 125.444 121.223 0.104 0.000 2.344 305 L HA 0.500 4.843 4.340 0.006 0.000 0.272 305 L C 0.419 177.357 176.870 0.114 0.000 1.035 305 L CA -0.484 54.424 54.840 0.113 0.000 0.807 305 L CB 1.587 43.714 42.059 0.112 0.000 1.237 305 L HN 0.694 nan 8.230 nan 0.000 0.442 306 C N 1.280 120.657 119.300 0.129 0.000 2.648 306 C HA 0.147 4.611 4.460 0.006 0.000 0.415 306 C C 1.718 176.793 174.990 0.142 0.000 1.366 306 C CA -0.031 59.082 59.018 0.157 0.000 1.756 306 C CB -0.188 27.685 27.740 0.222 0.000 2.549 306 C HN 0.959 nan 8.230 nan 0.000 0.597 307 S N 3.286 119.068 115.700 0.136 0.000 2.470 307 S HA -0.086 4.388 4.470 0.006 0.000 0.222 307 S C 1.567 176.231 174.600 0.108 0.000 1.024 307 S CA 0.805 59.071 58.200 0.109 0.000 0.931 307 S CB -0.740 62.517 63.200 0.094 0.000 0.791 307 S HN 1.114 nan 8.310 nan 0.000 0.513 308 C N 1.558 120.941 119.300 0.139 0.000 2.618 308 C HA 0.466 4.929 4.460 0.006 0.000 0.264 308 C C 0.944 175.978 174.990 0.073 0.000 1.334 308 C CA -1.019 58.066 59.018 0.113 0.000 1.731 308 C CB -1.288 26.542 27.740 0.149 0.000 1.852 308 C HN 0.307 nan 8.230 nan 0.000 0.566 309 R N 0.736 121.282 120.500 0.076 0.000 2.778 309 R HA 0.520 4.863 4.340 0.006 0.000 0.277 309 R C -0.734 175.596 176.300 0.050 0.000 0.977 309 R CA -0.547 55.575 56.100 0.037 0.000 0.950 309 R CB 1.337 31.645 30.300 0.013 0.000 1.165 309 R HN 0.279 nan 8.270 nan 0.000 0.474 310 K N 1.120 121.542 120.400 0.038 0.000 2.249 310 K HA 0.020 4.343 4.320 0.006 0.000 0.280 310 K C -0.434 176.195 176.600 0.047 0.000 1.033 310 K CA 0.003 56.315 56.287 0.042 0.000 0.946 310 K CB 0.450 32.970 32.500 0.033 0.000 1.005 310 K HN 0.566 nan 8.250 nan 0.000 0.469 311 D N 2.076 122.507 120.400 0.052 0.000 2.699 311 D HA -0.169 4.474 4.640 0.006 0.000 0.239 311 D C -0.512 175.826 176.300 0.063 0.000 1.136 311 D CA 0.622 54.655 54.000 0.055 0.000 0.668 311 D CB -0.242 40.586 40.800 0.047 0.000 1.060 311 D HN 0.325 nan 8.370 nan 0.000 0.429 312 M N -0.342 119.302 119.600 0.072 0.000 2.202 312 M HA 0.235 4.718 4.480 0.006 0.000 0.316 312 M C 0.825 177.176 176.300 0.085 0.000 1.138 312 M CA -0.548 54.802 55.300 0.084 0.000 1.151 312 M CB 0.717 33.377 32.600 0.101 0.000 1.422 312 M HN -0.122 nan 8.290 nan 0.000 0.471 313 V N 2.359 122.326 119.914 0.088 0.000 2.439 313 V HA 0.146 4.270 4.120 0.006 0.000 0.271 313 V C 0.312 176.470 176.094 0.107 0.000 1.040 313 V CA -0.084 62.268 62.300 0.088 0.000 1.002 313 V CB -0.014 31.853 31.823 0.074 0.000 1.000 313 V HN 0.663 nan 8.190 nan 0.000 0.477 314 K N 5.908 126.374 120.400 0.111 0.000 2.507 314 K HA 0.597 4.921 4.320 0.006 0.000 0.252 314 K C -1.267 175.424 176.600 0.151 0.000 0.943 314 K CA -0.633 55.734 56.287 0.132 0.000 0.808 314 K CB 1.447 34.018 32.500 0.118 0.000 1.142 314 K HN 0.592 nan 8.250 nan 0.000 0.426 315 I N 2.771 123.458 120.570 0.196 0.000 2.354 315 I HA 0.102 4.275 4.170 0.006 0.000 0.292 315 I C 0.262 176.547 176.117 0.279 0.000 0.989 315 I CA -0.680 60.766 61.300 0.244 0.000 1.188 315 I CB 1.891 40.074 38.000 0.304 0.000 1.342 315 I HN 0.589 nan 8.210 nan 0.000 0.457 316 S N 6.557 122.417 115.700 0.266 0.000 2.555 316 S HA 0.060 4.534 4.470 0.006 0.000 0.293 316 S C 1.192 176.027 174.600 0.392 0.000 1.248 316 S CA -0.349 58.025 58.200 0.291 0.000 1.096 316 S CB 0.340 63.678 63.200 0.231 0.000 0.881 316 S HN 0.490 nan 8.310 nan 0.000 0.498 317 M N 3.445 123.285 119.600 0.399 0.000 2.558 317 M HA 0.022 4.506 4.480 0.006 0.000 0.255 317 M C 1.749 178.227 176.300 0.297 0.000 1.113 317 M CA 0.428 55.942 55.300 0.357 0.000 1.097 317 M CB -1.181 31.496 32.600 0.130 0.000 1.426 317 M HN 0.718 nan 8.290 nan 0.000 0.488 318 D N 0.418 121.068 120.400 0.416 0.000 2.116 318 D HA -0.169 4.474 4.640 0.006 0.000 0.193 318 D C 1.963 178.398 176.300 0.225 0.000 0.998 318 D CA 1.351 55.625 54.000 0.457 0.000 0.836 318 D CB 0.323 41.400 40.800 0.462 0.000 0.951 318 D HN 0.192 nan 8.370 nan 0.000 0.449 319 V N -0.032 119.938 119.914 0.093 0.000 2.407 319 V HA -0.235 3.889 4.120 0.006 0.000 0.248 319 V C 2.090 178.098 176.094 -0.144 0.000 1.055 319 V CA 1.507 63.743 62.300 -0.108 0.000 1.049 319 V CB -0.568 31.106 31.823 -0.249 0.000 0.662 319 V HN 0.134 nan 8.190 nan 0.000 0.455 320 F N -0.543 119.476 119.950 0.116 0.000 2.163 320 F HA -0.078 4.453 4.527 0.005 0.000 0.297 320 F C 2.309 178.171 175.800 0.103 0.000 1.094 320 F CA 1.858 59.982 58.000 0.208 0.000 1.290 320 F CB -0.643 38.457 39.000 0.167 0.000 1.017 320 F HN 0.021 nan 8.300 nan 0.000 0.483 321 V N 0.025 119.992 119.914 0.088 0.000 2.307 321 V HA -0.255 3.868 4.120 0.006 0.000 0.245 321 V C 2.434 178.554 176.094 0.044 0.000 1.045 321 V CA 1.713 63.984 62.300 -0.048 0.000 1.024 321 V CB -0.641 30.935 31.823 -0.412 0.000 0.651 321 V HN 0.217 nan 8.190 nan 0.000 0.449 322 R N -0.010 120.467 120.500 -0.039 0.000 2.083 322 R HA -0.232 4.111 4.340 0.006 0.000 0.237 322 R C 2.499 178.670 176.300 -0.216 0.000 1.137 322 R CA 2.187 58.117 56.100 -0.283 0.000 0.951 322 R CB -0.294 29.724 30.300 -0.470 0.000 0.851 322 R HN 0.464 nan 8.270 nan 0.000 0.434 323 K N -0.612 119.642 120.400 -0.243 0.000 2.062 323 K HA -0.093 4.230 4.320 0.006 0.000 0.205 323 K C 1.332 177.640 176.600 -0.487 0.000 1.051 323 K CA 1.398 57.410 56.287 -0.459 0.000 0.941 323 K CB 0.117 32.174 32.500 -0.739 0.000 0.719 323 K HN 0.090 nan 8.250 nan 0.000 0.440 324 F N -0.195 119.755 119.950 -0.000 0.000 2.720 324 F HA 0.225 4.755 4.527 0.005 0.000 0.301 324 F C 0.495 176.292 175.800 -0.006 0.000 1.103 324 F CA -0.255 57.754 58.000 0.015 0.000 1.291 324 F CB 0.835 39.872 39.000 0.062 0.000 1.086 324 F HN -0.109 nan 8.300 nan 0.000 0.592 325 Q N 0.839 120.711 119.800 0.120 0.000 2.563 325 Q HA 0.153 4.496 4.340 0.006 0.000 0.367 325 Q C -2.020 174.019 176.000 0.066 0.000 0.845 325 Q CA -1.309 54.534 55.803 0.067 0.000 1.077 325 Q CB 0.891 29.640 28.738 0.019 0.000 1.409 325 Q HN 0.052 nan 8.270 nan 0.000 0.396 326 P HA -0.237 nan 4.420 nan 0.000 0.218 326 P C 1.154 178.505 177.300 0.085 0.000 1.149 326 P CA 1.367 64.490 63.100 0.037 0.000 0.817 326 P CB 0.309 31.996 31.700 -0.022 0.000 0.785 327 E N 1.410 121.648 120.200 0.063 0.000 2.153 327 E HA -0.190 4.163 4.350 0.006 0.000 0.194 327 E C 1.568 178.222 176.600 0.089 0.000 0.988 327 E CA 1.230 57.669 56.400 0.064 0.000 0.811 327 E CB -0.773 28.951 29.700 0.040 0.000 0.746 327 E HN 0.295 nan 8.360 nan 0.000 0.466 328 R N -1.022 119.541 120.500 0.106 0.000 2.362 328 R HA 0.137 4.481 4.340 0.006 0.000 0.227 328 R C 1.724 178.145 176.300 0.201 0.000 0.905 328 R CA 0.055 56.225 56.100 0.117 0.000 1.067 328 R CB -0.258 30.084 30.300 0.069 0.000 1.078 328 R HN 0.105 nan 8.270 nan 0.000 0.516 329 Y N 1.696 122.066 120.300 0.115 0.000 2.081 329 Y HA -0.337 4.217 4.550 0.006 0.000 0.280 329 Y C 2.261 178.304 175.900 0.238 0.000 1.163 329 Y CA 1.828 60.052 58.100 0.206 0.000 1.135 329 Y CB -0.002 38.541 38.460 0.138 0.000 0.970 329 Y HN -0.245 nan 8.280 nan 0.000 0.498 330 K N 0.072 120.550 120.400 0.130 0.000 2.026 330 K HA -0.180 4.143 4.320 0.006 0.000 0.208 330 K C 2.065 178.648 176.600 -0.027 0.000 1.048 330 K CA 1.291 57.583 56.287 0.008 0.000 0.929 330 K CB -1.275 31.267 32.500 0.071 0.000 0.713 330 K HN 0.496 nan 8.250 nan 0.000 0.439 331 L N -0.488 120.758 121.223 0.037 0.000 2.013 331 L HA -0.135 4.209 4.340 0.006 0.000 0.212 331 L C 2.173 179.067 176.870 0.039 0.000 1.073 331 L CA 2.171 57.031 54.840 0.033 0.000 0.753 331 L CB -0.512 41.583 42.059 0.060 0.000 0.890 331 L HN 0.576 nan 8.230 nan 0.000 0.432 332 W N 0.395 121.624 121.300 -0.118 0.000 2.381 332 W HA -0.218 4.445 4.660 0.005 0.000 0.301 332 W C 2.514 178.931 176.519 -0.171 0.000 1.205 332 W CA 1.761 59.029 57.345 -0.128 0.000 1.285 332 W CB -0.178 29.217 29.460 -0.109 0.000 1.133 332 W HN -0.038 nan 8.180 nan 0.000 0.521 333 K N 0.658 120.794 120.400 -0.440 0.000 2.148 333 K HA -0.007 4.317 4.320 0.006 0.000 0.204 333 K C 1.999 178.354 176.600 -0.409 0.000 1.050 333 K CA 1.564 57.464 56.287 -0.646 0.000 0.942 333 K CB -0.728 31.426 32.500 -0.577 0.000 0.724 333 K HN 0.106 nan 8.250 nan 0.000 0.446 334 A N -0.514 122.153 122.820 -0.255 0.000 2.235 334 A HA 0.247 4.571 4.320 0.006 0.000 0.208 334 A C 1.232 178.716 177.584 -0.167 0.000 1.172 334 A CA 0.737 52.671 52.037 -0.172 0.000 0.786 334 A CB -0.748 18.191 19.000 -0.101 0.000 0.804 334 A HN 0.415 nan 8.150 nan 0.000 0.479 335 G N -0.422 108.240 108.800 -0.230 0.000 2.179 335 G HA2 -0.297 3.667 3.960 0.006 0.000 0.257 335 G HA3 -0.297 3.667 3.960 0.006 0.000 0.257 335 G C 0.575 175.420 174.900 -0.092 0.000 1.010 335 G CA 0.845 45.836 45.100 -0.181 0.000 0.736 335 G HN 0.588 nan 8.290 nan 0.000 0.513 336 K N -0.329 120.034 120.400 -0.061 0.000 2.387 336 K HA 0.145 4.468 4.320 0.006 0.000 0.203 336 K C 0.123 176.728 176.600 0.008 0.000 1.030 336 K CA -0.214 56.058 56.287 -0.025 0.000 1.099 336 K CB 0.634 33.119 32.500 -0.025 0.000 0.863 336 K HN 0.226 nan 8.250 nan 0.000 0.529 337 D N 1.578 122.004 120.400 0.045 0.000 2.422 337 D HA 0.049 4.693 4.640 0.006 0.000 0.227 337 D C -0.241 176.083 176.300 0.041 0.000 1.190 337 D CA 0.011 54.058 54.000 0.078 0.000 0.905 337 D CB 0.328 41.245 40.800 0.194 0.000 1.034 337 D HN -0.034 nan 8.370 nan 0.000 0.507 338 N N 2.580 121.284 118.700 0.006 0.000 2.378 338 N HA 0.019 4.762 4.740 0.006 0.000 0.243 338 N C -0.295 175.192 175.510 -0.039 0.000 1.137 338 N CA -0.063 52.977 53.050 -0.017 0.000 0.862 338 N CB 0.430 38.905 38.487 -0.020 0.000 1.116 338 N HN 0.301 nan 8.380 nan 0.000 0.499 339 T N 0.857 115.384 114.554 -0.045 0.000 2.905 339 T HA 0.061 4.414 4.350 0.006 0.000 0.299 339 T C 0.641 175.270 174.700 -0.117 0.000 1.024 339 T CA 0.212 62.264 62.100 -0.080 0.000 1.151 339 T CB 1.062 69.872 68.868 -0.096 0.000 0.987 339 T HN -0.147 nan 8.240 nan 0.000 0.535 340 V N 5.451 125.289 119.914 -0.127 0.000 2.427 340 V HA 0.350 4.473 4.120 0.006 0.000 0.286 340 V C 0.541 176.497 176.094 -0.230 0.000 1.034 340 V CA -0.836 61.366 62.300 -0.162 0.000 0.893 340 V CB 1.295 33.045 31.823 -0.122 0.000 0.982 340 V HN 0.757 nan 8.190 nan 0.000 0.452 341 I N 3.875 124.238 120.570 -0.345 0.000 2.471 341 I HA 0.155 4.328 4.170 0.006 0.000 0.286 341 I C 0.188 176.011 176.117 -0.490 0.000 1.079 341 I CA 0.114 61.116 61.300 -0.498 0.000 1.398 341 I CB 0.652 38.160 38.000 -0.820 0.000 1.403 341 I HN 0.584 nan 8.210 nan 0.000 0.530 342 D N 6.369 126.572 120.400 -0.327 0.000 2.428 342 D HA 0.087 4.731 4.640 0.006 0.000 0.221 342 D C 1.074 177.294 176.300 -0.134 0.000 1.123 342 D CA -0.188 53.686 54.000 -0.209 0.000 0.869 342 D CB 0.544 41.288 40.800 -0.093 0.000 1.032 342 D HN 0.406 nan 8.370 nan 0.000 0.506 343 H N 1.910 121.011 119.070 0.053 0.000 2.545 343 H HA -0.066 4.493 4.556 0.006 0.000 0.282 343 H C 1.675 177.088 175.328 0.142 0.000 1.020 343 H CA 1.393 57.532 56.048 0.153 0.000 1.243 343 H CB -0.007 29.839 29.762 0.140 0.000 1.377 343 H HN 0.479 nan 8.280 nan 0.000 0.581 344 T N -1.550 113.106 114.554 0.169 0.000 3.054 344 T HA 0.089 4.442 4.350 0.006 0.000 0.259 344 T C 1.082 175.946 174.700 0.274 0.000 1.092 344 T CA -0.118 62.059 62.100 0.128 0.000 1.121 344 T CB -0.196 68.701 68.868 0.048 0.000 0.912 344 T HN 0.027 nan 8.240 nan 0.000 0.489 345 L N 3.519 124.858 121.223 0.193 0.000 2.380 345 L HA 0.364 4.708 4.340 0.006 0.000 0.273 345 L C -2.006 174.892 176.870 0.045 0.000 1.138 345 L CA -2.236 52.678 54.840 0.124 0.000 0.832 345 L CB 0.273 42.357 42.059 0.043 0.000 1.124 345 L HN 0.094 nan 8.230 nan 0.000 0.454 346 P HA 0.038 nan 4.420 nan 0.000 0.276 346 P C -0.152 177.060 177.300 -0.147 0.000 1.252 346 P CA -0.446 62.463 63.100 -0.317 0.000 0.802 346 P CB 0.688 32.292 31.700 -0.159 0.000 1.035 347 T N 1.440 115.914 114.554 -0.132 0.000 2.932 347 T HA 0.077 4.431 4.350 0.006 0.000 0.312 347 T C -1.385 173.302 174.700 -0.021 0.000 1.071 347 T CA -1.036 61.045 62.100 -0.032 0.000 1.128 347 T CB -0.471 68.400 68.868 0.007 0.000 0.984 347 T HN 0.260 nan 8.240 nan 0.000 0.549 348 P HA -0.110 nan 4.420 nan 0.000 0.217 348 P C 0.949 178.247 177.300 -0.003 0.000 1.151 348 P CA 1.241 64.338 63.100 -0.005 0.000 0.849 348 P CB 0.087 31.787 31.700 -0.001 0.000 0.787 349 E N -0.695 119.501 120.200 -0.006 0.000 2.401 349 E HA -0.059 4.295 4.350 0.006 0.000 0.199 349 E C 1.867 178.486 176.600 0.032 0.000 1.023 349 E CA 0.981 57.379 56.400 -0.003 0.000 0.859 349 E CB -0.802 28.890 29.700 -0.014 0.000 0.780 349 E HN 0.232 nan 8.360 nan 0.000 0.523 350 A N 0.790 123.646 122.820 0.061 0.000 2.206 350 A HA 0.202 4.526 4.320 0.006 0.000 0.211 350 A C 2.217 179.865 177.584 0.107 0.000 1.158 350 A CA 0.872 53.005 52.037 0.161 0.000 0.761 350 A CB -0.396 18.655 19.000 0.085 0.000 0.801 350 A HN 0.282 nan 8.150 nan 0.000 0.473 351 A N 0.651 123.484 122.820 0.021 0.000 1.892 351 A HA -0.285 4.039 4.320 0.006 0.000 0.218 351 A C 1.943 179.497 177.584 -0.049 0.000 1.188 351 A CA 2.013 54.047 52.037 -0.006 0.000 0.631 351 A CB -0.713 18.275 19.000 -0.020 0.000 0.822 351 A HN 0.709 nan 8.150 nan 0.000 0.447 352 E N -1.069 119.041 120.200 -0.151 0.000 2.164 352 E HA -0.273 4.080 4.350 0.006 0.000 0.206 352 E C 1.510 177.900 176.600 -0.348 0.000 1.032 352 E CA 2.075 58.277 56.400 -0.330 0.000 0.832 352 E CB -0.338 29.009 29.700 -0.588 0.000 0.742 352 E HN 0.711 nan 8.360 nan 0.000 0.460 353 F N -0.560 119.408 119.950 0.030 0.000 2.754 353 F HA 0.159 4.689 4.527 0.006 0.000 0.297 353 F C 1.711 177.538 175.800 0.043 0.000 1.122 353 F CA 0.036 58.073 58.000 0.063 0.000 1.400 353 F CB 0.338 39.407 39.000 0.115 0.000 1.117 353 F HN -0.012 nan 8.300 nan 0.000 0.587 354 L N -0.277 121.042 121.223 0.159 0.000 2.554 354 L HA 0.185 4.529 4.340 0.006 0.000 0.225 354 L C 1.475 178.380 176.870 0.057 0.000 1.104 354 L CA -0.039 54.859 54.840 0.098 0.000 0.866 354 L CB -0.802 41.299 42.059 0.070 0.000 1.047 354 L HN -0.077 nan 8.230 nan 0.000 0.468 355 K N 0.000 120.420 120.400 0.033 0.000 2.780 355 K HA 0.000 4.323 4.320 0.006 0.000 0.191 355 K CA 0.000 56.296 56.287 0.014 0.000 0.838 355 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543