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 1ryi_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKRHYEAVVI GGGIIGSAIA YYLAKENKNT ALFESGTMGG RTTSAAAGML DATA SEQUENCE GAHAECEERD AFFDFAMHSQ RLYKGLGEEL YALSGVDIRQ HNGGMFKLAF DATA SEQUENCE SEEDVLQLRQ MDDLDSVSWY SKEEVLEKEP YASGDIFGAS FIQDDVHVEP DATA SEQUENCE YFVCKAYVKA AKMLGAEIFE HTPVLHVERD GEALFIKTPS GDVWANHVVV DATA SEQUENCE ASGVWSGMFF KQLGLNNAFL PVKGECLSVW NDDIPLTKTL YHDHCYIVPR DATA SEQUENCE KSGRLVVGAT MKPGDWSETP DLGGLESVMK KAKTMLPAIQ NMKVDRFWAG DATA SEQUENCE LRPGTKDGKP YIGRHPEDSR ILFAAGHFRN GILLAPATGA LISDLIMNKE DATA SEQUENCE VNQDWLHAFR IDRK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.401 176.300 0.168 0.000 1.140 1 M CA 0.000 55.413 55.300 0.187 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 K N 1.682 122.207 120.400 0.207 0.000 2.187 2 K HA 0.246 4.566 4.320 -0.000 0.000 0.247 2 K C 0.810 177.399 176.600 -0.017 0.000 1.019 2 K CA -0.262 56.009 56.287 -0.027 0.000 0.893 2 K CB 0.646 32.937 32.500 -0.349 0.000 1.025 2 K HN 0.637 nan 8.250 nan 0.000 0.500 3 R N 0.284 120.783 120.500 -0.001 0.000 2.090 3 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 3 R C 0.371 176.823 176.300 0.253 0.000 1.110 3 R CA 1.217 57.391 56.100 0.123 0.000 0.973 3 R CB 0.221 30.610 30.300 0.149 0.000 0.869 3 R HN 0.543 nan 8.270 nan 0.000 0.440 4 H N -1.579 117.482 119.070 -0.016 0.000 2.974 4 H HA 0.203 4.759 4.556 -0.000 0.000 0.366 4 H C -1.849 173.349 175.328 -0.218 0.000 1.155 4 H CA -0.649 55.438 56.048 0.065 0.000 1.186 4 H CB 1.176 30.997 29.762 0.099 0.000 1.799 4 H HN -0.085 nan 8.280 nan 0.000 0.541 5 Y N 1.891 121.969 120.300 -0.371 0.000 2.536 5 Y HA 0.166 4.716 4.550 -0.000 0.000 0.347 5 Y C 1.528 177.161 175.900 -0.444 0.000 1.000 5 Y CA -0.709 57.249 58.100 -0.237 0.000 1.051 5 Y CB 1.891 40.339 38.460 -0.020 0.000 1.259 5 Y HN 0.647 nan 8.280 nan 0.000 0.468 6 E N 1.549 121.774 120.200 0.042 0.000 2.106 6 E HA 0.026 4.376 4.350 -0.000 0.000 0.192 6 E C -0.108 176.556 176.600 0.107 0.000 0.984 6 E CA 1.099 57.561 56.400 0.102 0.000 0.806 6 E CB 0.186 29.969 29.700 0.139 0.000 0.750 6 E HN 0.514 nan 8.360 nan 0.000 0.458 7 A N 0.623 123.501 122.820 0.097 0.000 2.422 7 A HA 0.537 4.857 4.320 -0.000 0.000 0.302 7 A C -1.016 176.602 177.584 0.057 0.000 1.041 7 A CA -0.591 51.489 52.037 0.071 0.000 0.708 7 A CB 1.839 20.843 19.000 0.006 0.000 1.257 7 A HN -0.021 nan 8.150 nan 0.000 0.414 8 V N 2.358 122.305 119.914 0.054 0.000 2.604 8 V HA 0.534 4.654 4.120 -0.000 0.000 0.305 8 V C -0.461 175.646 176.094 0.022 0.000 1.043 8 V CA -0.519 61.819 62.300 0.064 0.000 0.888 8 V CB 1.826 33.728 31.823 0.132 0.000 0.995 8 V HN 0.703 nan 8.190 nan 0.000 0.429 9 V N 6.056 125.988 119.914 0.029 0.000 2.417 9 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 9 V C -0.231 175.890 176.094 0.044 0.000 1.024 9 V CA -0.441 61.857 62.300 -0.004 0.000 0.861 9 V CB 1.763 33.570 31.823 -0.028 0.000 0.985 9 V HN 0.676 nan 8.190 nan 0.000 0.436 10 I N 4.541 125.087 120.570 -0.040 0.000 2.330 10 I HA 0.741 4.911 4.170 -0.000 0.000 0.286 10 I C 0.620 176.740 176.117 0.005 0.000 1.025 10 I CA -0.038 61.233 61.300 -0.049 0.000 1.197 10 I CB 1.186 38.988 38.000 -0.331 0.000 1.358 10 I HN 0.881 nan 8.210 nan 0.000 0.467 11 G N 3.494 112.333 108.800 0.064 0.000 3.014 11 G HA2 0.128 4.088 3.960 -0.000 0.000 0.683 11 G HA3 0.128 4.088 3.960 -0.000 0.000 0.683 11 G C -0.177 174.750 174.900 0.046 0.000 1.271 11 G CA -0.488 44.659 45.100 0.078 0.000 0.843 11 G HN 0.884 nan 8.290 nan 0.000 0.612 12 G N 0.440 109.259 108.800 0.032 0.000 4.331 12 G HA2 0.695 4.655 3.960 -0.000 0.000 0.299 12 G HA3 0.695 4.655 3.960 -0.000 0.000 0.299 12 G C 0.831 175.737 174.900 0.010 0.000 1.158 12 G CA 0.986 46.086 45.100 -0.000 0.000 0.916 12 G HN 1.321 nan 8.290 nan 0.000 0.553 13 G N -0.153 108.675 108.800 0.047 0.000 2.516 13 G HA2 0.304 4.264 3.960 -0.000 0.000 0.276 13 G HA3 0.304 4.264 3.960 -0.000 0.000 0.276 13 G C 1.098 176.014 174.900 0.027 0.000 1.390 13 G CA -0.554 44.581 45.100 0.058 0.000 1.050 13 G HN 0.201 nan 8.290 nan 0.000 0.519 14 I N -0.574 120.016 120.570 0.033 0.000 2.361 14 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 14 I C 2.160 178.258 176.117 -0.031 0.000 1.133 14 I CA 0.720 62.032 61.300 0.020 0.000 1.413 14 I CB 0.022 38.054 38.000 0.054 0.000 1.073 14 I HN 0.231 nan 8.210 nan 0.000 0.424 15 I N 0.964 121.529 120.570 -0.008 0.000 2.163 15 I HA -0.166 4.004 4.170 -0.000 0.000 0.240 15 I C 2.716 178.820 176.117 -0.023 0.000 1.081 15 I CA 1.752 63.043 61.300 -0.015 0.000 1.353 15 I CB -2.258 35.789 38.000 0.079 0.000 1.054 15 I HN 0.280 nan 8.210 nan 0.000 0.407 16 G N 0.171 108.975 108.800 0.006 0.000 2.422 16 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 16 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 16 G C 1.823 176.683 174.900 -0.067 0.000 1.146 16 G CA 1.032 46.124 45.100 -0.013 0.000 0.769 16 G HN 0.394 nan 8.290 nan 0.000 0.547 17 S N 0.986 116.633 115.700 -0.089 0.000 2.368 17 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 17 S C 2.781 177.217 174.600 -0.274 0.000 1.030 17 S CA 1.200 59.329 58.200 -0.119 0.000 0.999 17 S CB -0.347 62.815 63.200 -0.063 0.000 0.844 17 S HN 0.589 nan 8.310 nan 0.000 0.459 18 A N 1.363 123.888 122.820 -0.492 0.000 1.898 18 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 18 A C 2.066 179.472 177.584 -0.297 0.000 1.181 18 A CA 1.092 52.559 52.037 -0.950 0.000 0.620 18 A CB -0.684 17.793 19.000 -0.872 0.000 0.819 18 A HN 0.469 nan 8.150 nan 0.000 0.442 19 I N -0.097 120.413 120.570 -0.100 0.000 2.163 19 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 19 I C 2.977 179.093 176.117 -0.000 0.000 1.085 19 I CA 1.128 62.445 61.300 0.028 0.000 1.347 19 I CB -0.342 37.669 38.000 0.018 0.000 1.044 19 I HN 0.352 nan 8.210 nan 0.000 0.408 20 A N 0.109 122.897 122.820 -0.053 0.000 1.940 20 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 20 A C 2.301 179.853 177.584 -0.053 0.000 1.176 20 A CA 1.771 53.774 52.037 -0.057 0.000 0.631 20 A CB -1.070 17.885 19.000 -0.074 0.000 0.814 20 A HN 0.553 nan 8.150 nan 0.000 0.446 21 Y N -0.760 119.411 120.300 -0.216 0.000 2.114 21 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 21 Y C 2.166 177.914 175.900 -0.253 0.000 1.143 21 Y CA 2.011 59.956 58.100 -0.259 0.000 1.135 21 Y CB -0.655 37.608 38.460 -0.327 0.000 0.980 21 Y HN 0.396 nan 8.280 nan 0.000 0.499 22 Y N -0.317 119.914 120.300 -0.115 0.000 2.242 22 Y HA -0.220 4.330 4.550 -0.000 0.000 0.291 22 Y C 2.406 178.202 175.900 -0.173 0.000 1.137 22 Y CA 1.273 59.264 58.100 -0.182 0.000 1.181 22 Y CB -0.360 38.077 38.460 -0.038 0.000 0.989 22 Y HN 0.135 nan 8.280 nan 0.000 0.527 23 L N -0.868 120.351 121.223 -0.006 0.000 2.056 23 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 23 L C 2.697 179.520 176.870 -0.077 0.000 1.078 23 L CA 0.982 55.800 54.840 -0.036 0.000 0.749 23 L CB -0.715 41.324 42.059 -0.033 0.000 0.901 23 L HN 0.227 nan 8.230 nan 0.000 0.433 24 A N -0.260 122.488 122.820 -0.120 0.000 1.933 24 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 24 A C 2.363 179.848 177.584 -0.164 0.000 1.175 24 A CA 1.630 53.591 52.037 -0.126 0.000 0.628 24 A CB -0.393 18.534 19.000 -0.122 0.000 0.814 24 A HN 0.268 nan 8.150 nan 0.000 0.444 25 K N -0.404 119.829 120.400 -0.278 0.000 2.209 25 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 25 K C 1.058 177.590 176.600 -0.112 0.000 1.048 25 K CA 1.178 57.315 56.287 -0.249 0.000 0.940 25 K CB -0.006 32.264 32.500 -0.384 0.000 0.729 25 K HN 0.385 nan 8.250 nan 0.000 0.451 26 E N 0.779 120.931 120.200 -0.080 0.000 2.494 26 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 26 E C -0.195 176.385 176.600 -0.032 0.000 1.074 26 E CA 0.097 56.474 56.400 -0.039 0.000 0.867 26 E CB 0.005 29.690 29.700 -0.025 0.000 0.924 26 E HN 0.278 nan 8.360 nan 0.000 0.502 27 N N 1.326 120.002 118.700 -0.040 0.000 2.741 27 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 27 N C -0.420 175.087 175.510 -0.006 0.000 1.115 27 N CA 0.790 53.827 53.050 -0.021 0.000 0.724 27 N CB -0.787 37.693 38.487 -0.012 0.000 1.090 27 N HN 0.154 nan 8.380 nan 0.000 0.558 28 K N 1.360 121.753 120.400 -0.012 0.000 2.276 28 K HA 0.181 4.501 4.320 -0.000 0.000 0.283 28 K C 0.295 176.914 176.600 0.032 0.000 1.044 28 K CA -0.262 56.028 56.287 0.005 0.000 0.944 28 K CB 0.454 32.941 32.500 -0.021 0.000 1.012 28 K HN 0.230 nan 8.250 nan 0.000 0.472 29 N N 1.554 120.299 118.700 0.075 0.000 2.416 29 N HA 0.028 4.768 4.740 -0.000 0.000 0.271 29 N C -0.821 174.800 175.510 0.185 0.000 1.245 29 N CA 0.470 53.601 53.050 0.136 0.000 0.940 29 N CB 0.476 39.058 38.487 0.158 0.000 1.175 29 N HN 0.271 nan 8.380 nan 0.000 0.483 30 T N 1.308 115.938 114.554 0.127 0.000 2.841 30 T HA 0.665 5.015 4.350 -0.000 0.000 0.283 30 T C -0.495 174.118 174.700 -0.145 0.000 1.000 30 T CA -0.621 61.488 62.100 0.014 0.000 0.977 30 T CB 1.666 70.515 68.868 -0.033 0.000 0.979 30 T HN 0.436 nan 8.240 nan 0.000 0.446 31 A N 2.784 125.386 122.820 -0.364 0.000 2.386 31 A HA 0.885 5.205 4.320 -0.000 0.000 0.311 31 A C -1.250 176.088 177.584 -0.411 0.000 1.068 31 A CA -0.726 50.950 52.037 -0.602 0.000 0.743 31 A CB 1.173 19.408 19.000 -1.275 0.000 1.258 31 A HN 0.834 nan 8.150 nan 0.000 0.429 32 L N 1.527 122.474 121.223 -0.459 0.000 2.362 32 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 32 L C -1.830 174.748 176.870 -0.488 0.000 0.998 32 L CA -0.579 54.068 54.840 -0.323 0.000 0.820 32 L CB 1.300 43.243 42.059 -0.193 0.000 1.270 32 L HN 0.649 nan 8.230 nan 0.000 0.415 33 F N 3.028 122.987 119.950 0.015 0.000 2.467 33 F HA 0.539 5.066 4.527 -0.000 0.000 0.336 33 F C -0.147 175.658 175.800 0.009 0.000 1.123 33 F CA -0.582 57.444 58.000 0.043 0.000 0.964 33 F CB 1.795 40.793 39.000 -0.003 0.000 1.136 33 F HN 0.371 nan 8.300 nan 0.000 0.447 34 E N 1.115 121.401 120.200 0.144 0.000 2.246 34 E HA 0.311 4.661 4.350 -0.000 0.000 0.266 34 E C 0.353 176.967 176.600 0.023 0.000 0.880 34 E CA -0.417 56.012 56.400 0.049 0.000 0.762 34 E CB 1.994 31.679 29.700 -0.025 0.000 1.180 34 E HN 0.379 nan 8.360 nan 0.000 0.416 35 S N 2.388 118.085 115.700 -0.005 0.000 2.370 35 S HA -0.018 4.452 4.470 -0.000 0.000 0.226 35 S C 0.996 175.547 174.600 -0.082 0.000 1.033 35 S CA 1.789 59.971 58.200 -0.032 0.000 1.011 35 S CB -0.271 62.879 63.200 -0.084 0.000 0.852 35 S HN 0.609 nan 8.310 nan 0.000 0.457 36 G N -0.350 108.358 108.800 -0.153 0.000 3.414 36 G HA2 0.485 4.445 3.960 -0.000 0.000 0.196 36 G HA3 0.485 4.445 3.960 -0.000 0.000 0.196 36 G C -0.244 174.426 174.900 -0.383 0.000 1.486 36 G CA 0.392 45.356 45.100 -0.227 0.000 0.811 36 G HN 0.556 nan 8.290 nan 0.000 0.704 37 T N -1.151 113.258 114.554 -0.241 0.000 2.940 37 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 37 T C 0.184 174.835 174.700 -0.082 0.000 1.033 37 T CA -0.753 61.234 62.100 -0.189 0.000 1.033 37 T CB 1.637 70.453 68.868 -0.086 0.000 1.079 37 T HN 0.155 nan 8.240 nan 0.000 0.496 38 M N 1.897 121.462 119.600 -0.057 0.000 2.252 38 M HA 0.281 4.761 4.480 -0.000 0.000 0.348 38 M C 1.653 177.968 176.300 0.025 0.000 1.334 38 M CA 0.885 56.160 55.300 -0.040 0.000 1.071 38 M CB -0.658 31.896 32.600 -0.077 0.000 1.763 38 M HN 1.334 nan 8.290 nan 0.000 0.452 39 G N 2.741 111.557 108.800 0.027 0.000 2.166 39 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 39 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 39 G C 0.848 175.834 174.900 0.143 0.000 0.986 39 G CA 0.521 45.676 45.100 0.092 0.000 0.683 39 G HN 1.055 nan 8.290 nan 0.000 0.527 40 G N -0.983 107.861 108.800 0.074 0.000 2.744 40 G HA2 0.287 4.247 3.960 -0.000 0.000 0.211 40 G HA3 0.287 4.247 3.960 -0.000 0.000 0.211 40 G C 1.484 176.404 174.900 0.032 0.000 1.143 40 G CA 1.199 46.313 45.100 0.024 0.000 0.788 40 G HN 0.481 nan 8.290 nan 0.000 0.534 41 R N -0.347 120.203 120.500 0.083 0.000 2.120 41 R HA 0.291 4.631 4.340 -0.000 0.000 0.117 41 R C 2.250 178.660 176.300 0.183 0.000 1.688 41 R CA 0.297 56.497 56.100 0.168 0.000 1.540 41 R CB -1.331 29.128 30.300 0.264 0.000 1.245 41 R HN -0.005 nan 8.270 nan 0.000 0.482 42 T N 1.835 116.531 114.554 0.237 0.000 2.833 42 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 42 T C 1.750 176.523 174.700 0.122 0.000 1.054 42 T CA 1.974 64.176 62.100 0.170 0.000 1.135 42 T CB -0.340 68.615 68.868 0.145 0.000 0.869 42 T HN 0.394 nan 8.240 nan 0.000 0.466 43 T N 1.846 116.469 114.554 0.116 0.000 2.699 43 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 43 T C 2.273 177.010 174.700 0.061 0.000 1.036 43 T CA 1.491 63.642 62.100 0.085 0.000 1.147 43 T CB -0.401 68.517 68.868 0.083 0.000 0.862 43 T HN 0.313 nan 8.240 nan 0.000 0.446 44 S N 0.495 116.222 115.700 0.045 0.000 2.481 44 S HA 0.171 4.641 4.470 -0.000 0.000 0.231 44 S C 2.248 176.773 174.600 -0.126 0.000 0.996 44 S CA 0.581 58.744 58.200 -0.062 0.000 0.942 44 S CB -0.178 62.940 63.200 -0.136 0.000 0.768 44 S HN 0.567 nan 8.310 nan 0.000 0.520 45 A N 0.960 123.801 122.820 0.035 0.000 2.081 45 A HA 0.586 4.906 4.320 -0.000 0.000 0.214 45 A C 1.122 178.899 177.584 0.321 0.000 1.158 45 A CA 0.407 52.580 52.037 0.227 0.000 0.724 45 A CB -0.301 18.891 19.000 0.321 0.000 0.826 45 A HN 0.453 nan 8.150 nan 0.000 0.463 46 A N -0.735 122.177 122.820 0.153 0.000 2.407 46 A HA 0.567 4.887 4.320 -0.000 0.000 0.248 46 A C 1.480 179.136 177.584 0.120 0.000 1.082 46 A CA 0.258 52.372 52.037 0.128 0.000 0.785 46 A CB 0.238 19.272 19.000 0.057 0.000 1.020 46 A HN 1.010 nan 8.150 nan 0.000 0.489 47 A N 1.187 124.059 122.820 0.087 0.000 1.930 47 A HA 0.374 4.694 4.320 -0.000 0.000 0.217 47 A C 1.823 179.377 177.584 -0.050 0.000 1.175 47 A CA 1.734 53.791 52.037 0.033 0.000 0.627 47 A CB -0.790 18.154 19.000 -0.094 0.000 0.815 47 A HN 2.659 nan 8.150 nan 0.000 0.443 48 G N -2.295 106.473 108.800 -0.052 0.000 2.138 48 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 48 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 48 G C 0.138 175.013 174.900 -0.040 0.000 0.998 48 G CA 0.080 45.155 45.100 -0.042 0.000 0.668 48 G HN 0.364 nan 8.290 nan 0.000 0.516 49 M N 0.798 120.363 119.600 -0.060 0.000 2.248 49 M HA 0.283 4.763 4.480 -0.000 0.000 0.345 49 M C 0.968 177.206 176.300 -0.103 0.000 1.243 49 M CA 0.552 55.820 55.300 -0.053 0.000 1.090 49 M CB 0.410 32.965 32.600 -0.075 0.000 1.683 49 M HN 0.085 nan 8.290 nan 0.000 0.450 50 L N 3.567 124.701 121.223 -0.148 0.000 2.422 50 L HA 0.274 4.614 4.340 -0.000 0.000 0.256 50 L C 0.973 177.786 176.870 -0.096 0.000 1.202 50 L CA -0.439 54.297 54.840 -0.174 0.000 1.119 50 L CB -0.606 41.281 42.059 -0.287 0.000 1.383 50 L HN 0.908 nan 8.230 nan 0.000 0.411 51 G N 0.866 109.633 108.800 -0.055 0.000 3.717 51 G HA2 0.321 4.281 3.960 -0.000 0.000 0.258 51 G HA3 0.321 4.281 3.960 -0.000 0.000 0.258 51 G C 1.118 176.052 174.900 0.058 0.000 1.088 51 G CA 0.312 45.392 45.100 -0.033 0.000 1.737 51 G HN 0.690 nan 8.290 nan 0.000 0.648 52 A N 0.349 123.239 122.820 0.116 0.000 1.972 52 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 52 A C 1.665 179.443 177.584 0.323 0.000 1.169 52 A CA 0.832 52.989 52.037 0.199 0.000 0.635 52 A CB -0.414 18.679 19.000 0.155 0.000 0.810 52 A HN 0.657 nan 8.150 nan 0.000 0.446 53 H N -1.288 117.853 119.070 0.118 0.000 2.538 53 H HA 0.372 4.928 4.556 -0.000 0.000 0.286 53 H C 1.727 177.056 175.328 0.001 0.000 1.035 53 H CA 0.328 56.441 56.048 0.109 0.000 1.169 53 H CB 0.209 30.002 29.762 0.051 0.000 1.417 53 H HN 0.568 nan 8.280 nan 0.000 0.567 54 A N 0.698 123.573 122.820 0.092 0.000 2.095 54 A HA -0.024 4.296 4.320 -0.000 0.000 0.212 54 A C 1.644 179.304 177.584 0.127 0.000 1.162 54 A CA 0.359 52.437 52.037 0.068 0.000 0.753 54 A CB 0.194 19.235 19.000 0.068 0.000 0.840 54 A HN 0.147 nan 8.150 nan 0.000 0.468 55 E N -1.335 118.966 120.200 0.169 0.000 2.320 55 E HA 0.125 4.475 4.350 -0.000 0.000 0.189 55 E C 0.601 177.285 176.600 0.140 0.000 1.100 55 E CA -0.058 56.470 56.400 0.213 0.000 1.009 55 E CB -0.404 29.491 29.700 0.325 0.000 1.145 55 E HN 0.472 nan 8.360 nan 0.000 0.454 56 C N -0.042 119.234 119.300 -0.039 0.000 3.038 56 C HA 0.179 4.639 4.460 -0.000 0.000 0.279 56 C C 1.758 176.634 174.990 -0.191 0.000 1.276 56 C CA -0.301 58.518 59.018 -0.332 0.000 1.697 56 C CB -0.278 27.231 27.740 -0.385 0.000 2.032 56 C HN 0.379 nan 8.230 nan 0.000 0.636 57 E N 1.546 121.709 120.200 -0.062 0.000 2.209 57 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 57 E C 0.564 177.139 176.600 -0.042 0.000 0.993 57 E CA 1.133 57.514 56.400 -0.032 0.000 0.819 57 E CB 0.019 29.727 29.700 0.013 0.000 0.745 57 E HN 0.677 nan 8.360 nan 0.000 0.477 58 E N -0.887 119.290 120.200 -0.038 0.000 2.275 58 E HA 0.296 4.646 4.350 -0.000 0.000 0.270 58 E C -1.054 175.529 176.600 -0.029 0.000 0.882 58 E CA -0.475 55.915 56.400 -0.016 0.000 0.758 58 E CB 1.046 30.771 29.700 0.043 0.000 1.195 58 E HN -0.178 nan 8.360 nan 0.000 0.419 59 R N 3.451 123.920 120.500 -0.052 0.000 3.235 59 R HA 0.184 4.524 4.340 -0.000 0.000 0.232 59 R C -0.889 175.491 176.300 0.132 0.000 1.475 59 R CA -0.069 56.009 56.100 -0.037 0.000 1.405 59 R CB -0.311 29.934 30.300 -0.093 0.000 1.266 59 R HN 0.520 nan 8.270 nan 0.000 0.650 60 D N -0.151 120.386 120.400 0.230 0.000 2.801 60 D HA 0.212 4.852 4.640 -0.000 0.000 0.277 60 D C 0.736 177.163 176.300 0.212 0.000 1.125 60 D CA -0.580 53.539 54.000 0.198 0.000 1.102 60 D CB 0.031 40.953 40.800 0.204 0.000 1.400 60 D HN 0.000 nan 8.370 nan 0.000 0.601 61 A N -0.723 122.123 122.820 0.044 0.000 1.940 61 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 61 A C 1.977 179.552 177.584 -0.015 0.000 1.176 61 A CA 1.299 53.323 52.037 -0.021 0.000 0.631 61 A CB -1.178 17.640 19.000 -0.303 0.000 0.814 61 A HN 0.462 nan 8.150 nan 0.000 0.446 62 F N -1.561 118.466 119.950 0.127 0.000 2.186 62 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 62 F C 1.996 177.966 175.800 0.284 0.000 1.090 62 F CA 1.267 59.386 58.000 0.197 0.000 1.307 62 F CB -0.784 38.306 39.000 0.150 0.000 1.019 62 F HN 0.344 nan 8.300 nan 0.000 0.489 63 F N 1.413 121.538 119.950 0.291 0.000 2.186 63 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 63 F C 2.004 177.904 175.800 0.167 0.000 1.090 63 F CA 1.462 59.568 58.000 0.177 0.000 1.307 63 F CB -0.630 38.430 39.000 0.102 0.000 1.019 63 F HN -0.145 nan 8.300 nan 0.000 0.489 64 D N -0.006 120.474 120.400 0.133 0.000 2.123 64 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 64 D C 2.116 178.478 176.300 0.104 0.000 0.992 64 D CA 1.470 55.544 54.000 0.124 0.000 0.833 64 D CB -0.771 40.273 40.800 0.407 0.000 0.954 64 D HN 0.354 nan 8.370 nan 0.000 0.455 65 F N 1.459 121.296 119.950 -0.188 0.000 2.186 65 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 65 F C 2.180 177.827 175.800 -0.254 0.000 1.090 65 F CA 1.211 58.861 58.000 -0.585 0.000 1.307 65 F CB -0.301 38.389 39.000 -0.517 0.000 1.019 65 F HN -0.073 nan 8.300 nan 0.000 0.489 66 A N 0.265 123.052 122.820 -0.056 0.000 1.877 66 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 66 A C 2.201 179.657 177.584 -0.212 0.000 1.186 66 A CA 1.871 53.836 52.037 -0.120 0.000 0.620 66 A CB -0.657 18.363 19.000 0.033 0.000 0.822 66 A HN 0.353 nan 8.150 nan 0.000 0.443 67 M N -1.032 118.387 119.600 -0.303 0.000 2.175 67 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 67 M C 2.024 178.260 176.300 -0.108 0.000 1.063 67 M CA 1.959 57.108 55.300 -0.251 0.000 1.119 67 M CB -1.573 30.785 32.600 -0.403 0.000 1.377 67 M HN 0.773 nan 8.290 nan 0.000 0.415 68 H N -0.088 118.861 119.070 -0.202 0.000 2.319 68 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 68 H C 2.265 177.458 175.328 -0.225 0.000 1.092 68 H CA 2.396 58.347 56.048 -0.162 0.000 1.302 68 H CB -0.216 29.430 29.762 -0.193 0.000 1.373 68 H HN 0.241 nan 8.280 nan 0.000 0.497 69 S N -0.768 114.590 115.700 -0.571 0.000 2.382 69 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 69 S C 2.174 176.671 174.600 -0.171 0.000 1.027 69 S CA 1.462 59.345 58.200 -0.529 0.000 0.991 69 S CB -0.331 62.553 63.200 -0.526 0.000 0.823 69 S HN 0.686 nan 8.310 nan 0.000 0.469 70 Q N 0.223 119.966 119.800 -0.094 0.000 2.084 70 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 70 Q C 2.291 178.312 176.000 0.036 0.000 0.978 70 Q CA 1.312 57.125 55.803 0.015 0.000 0.844 70 Q CB -0.059 28.661 28.738 -0.030 0.000 0.898 70 Q HN 0.472 nan 8.270 nan 0.000 0.426 71 R N -0.130 120.358 120.500 -0.021 0.000 2.096 71 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 71 R C 2.331 178.625 176.300 -0.010 0.000 1.127 71 R CA 1.127 57.229 56.100 0.003 0.000 0.968 71 R CB -0.229 30.088 30.300 0.028 0.000 0.861 71 R HN 0.321 nan 8.270 nan 0.000 0.440 72 L N -0.713 120.452 121.223 -0.098 0.000 2.265 72 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 72 L C 1.710 178.524 176.870 -0.094 0.000 1.117 72 L CA 1.129 55.892 54.840 -0.128 0.000 0.782 72 L CB -0.352 41.540 42.059 -0.279 0.000 0.914 72 L HN 0.215 nan 8.230 nan 0.000 0.441 73 Y N 0.182 120.438 120.300 -0.073 0.000 2.509 73 Y HA -0.222 4.328 4.550 -0.000 0.000 0.293 73 Y C 2.549 178.422 175.900 -0.044 0.000 1.133 73 Y CA 1.043 59.110 58.100 -0.055 0.000 1.283 73 Y CB -0.105 38.317 38.460 -0.062 0.000 1.001 73 Y HN 0.106 nan 8.280 nan 0.000 0.555 74 K N -0.023 120.432 120.400 0.092 0.000 2.034 74 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 74 K C 1.820 178.441 176.600 0.035 0.000 1.051 74 K CA 1.821 58.140 56.287 0.053 0.000 0.931 74 K CB -0.594 31.927 32.500 0.034 0.000 0.715 74 K HN 0.324 nan 8.250 nan 0.000 0.446 75 G N 0.111 108.924 108.800 0.022 0.000 3.502 75 G HA2 0.072 4.032 3.960 -0.000 0.000 0.267 75 G HA3 0.072 4.032 3.960 -0.000 0.000 0.267 75 G C 0.980 175.875 174.900 -0.009 0.000 1.090 75 G CA -0.440 44.666 45.100 0.011 0.000 0.795 75 G HN 0.190 nan 8.290 nan 0.000 0.535 76 L N 0.582 121.788 121.223 -0.028 0.000 2.027 76 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 76 L C 2.760 179.557 176.870 -0.123 0.000 1.074 76 L CA 1.908 56.682 54.840 -0.110 0.000 0.745 76 L CB -0.571 41.358 42.059 -0.217 0.000 0.898 76 L HN 0.326 nan 8.230 nan 0.000 0.433 77 G N -0.618 108.150 108.800 -0.054 0.000 2.440 77 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 77 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 77 G C 1.432 176.321 174.900 -0.019 0.000 1.154 77 G CA 0.960 46.033 45.100 -0.044 0.000 0.767 77 G HN 0.504 nan 8.290 nan 0.000 0.552 78 E N 0.192 120.384 120.200 -0.012 0.000 2.047 78 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 78 E C 2.274 178.895 176.600 0.034 0.000 0.987 78 E CA 1.180 57.592 56.400 0.020 0.000 0.799 78 E CB -0.228 29.475 29.700 0.006 0.000 0.752 78 E HN 0.615 nan 8.360 nan 0.000 0.449 79 E N 0.349 120.546 120.200 -0.005 0.000 2.058 79 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 79 E C 2.203 178.770 176.600 -0.055 0.000 0.997 79 E CA 1.304 57.700 56.400 -0.007 0.000 0.801 79 E CB -0.078 29.622 29.700 -0.000 0.000 0.746 79 E HN 0.336 nan 8.360 nan 0.000 0.450 80 L N -0.281 120.851 121.223 -0.151 0.000 2.072 80 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 80 L C 2.557 179.354 176.870 -0.121 0.000 1.079 80 L CA 1.056 55.749 54.840 -0.244 0.000 0.752 80 L CB -0.586 41.221 42.059 -0.420 0.000 0.906 80 L HN 0.270 nan 8.230 nan 0.000 0.436 81 Y N 1.138 121.356 120.300 -0.137 0.000 2.165 81 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 81 Y C 2.532 178.391 175.900 -0.068 0.000 1.155 81 Y CA 1.393 59.436 58.100 -0.095 0.000 1.164 81 Y CB -0.250 38.162 38.460 -0.079 0.000 0.978 81 Y HN 0.123 nan 8.280 nan 0.000 0.513 82 A N -0.213 122.608 122.820 0.001 0.000 1.978 82 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 82 A C 2.194 179.708 177.584 -0.117 0.000 1.170 82 A CA 2.016 54.031 52.037 -0.037 0.000 0.636 82 A CB -0.953 18.064 19.000 0.028 0.000 0.810 82 A HN 0.562 nan 8.150 nan 0.000 0.448 83 L N -0.726 120.430 121.223 -0.111 0.000 2.298 83 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 83 L C 2.641 179.422 176.870 -0.147 0.000 1.084 83 L CA 1.239 56.024 54.840 -0.092 0.000 0.816 83 L CB 0.028 42.076 42.059 -0.017 0.000 0.967 83 L HN 0.556 nan 8.230 nan 0.000 0.460 84 S N -1.744 113.825 115.700 -0.218 0.000 2.539 84 S HA 0.217 4.687 4.470 -0.000 0.000 0.226 84 S C 1.570 176.002 174.600 -0.280 0.000 1.054 84 S CA 0.475 58.552 58.200 -0.206 0.000 0.910 84 S CB 0.867 63.963 63.200 -0.173 0.000 0.818 84 S HN 0.373 nan 8.310 nan 0.000 0.490 85 G N 0.788 109.264 108.800 -0.541 0.000 2.148 85 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 85 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 85 G C -0.034 174.689 174.900 -0.295 0.000 0.981 85 G CA 0.223 44.921 45.100 -0.671 0.000 0.670 85 G HN 0.892 nan 8.290 nan 0.000 0.528 86 V N 0.842 120.672 119.914 -0.140 0.000 2.384 86 V HA 0.526 4.646 4.120 -0.000 0.000 0.287 86 V C -0.099 176.100 176.094 0.175 0.000 1.020 86 V CA -0.769 61.558 62.300 0.045 0.000 0.850 86 V CB 1.836 33.666 31.823 0.011 0.000 0.987 86 V HN 0.322 nan 8.190 nan 0.000 0.436 87 D N 3.641 124.114 120.400 0.122 0.000 2.295 87 D HA 0.233 4.873 4.640 -0.000 0.000 0.248 87 D C 1.143 177.431 176.300 -0.020 0.000 1.154 87 D CA -0.398 53.617 54.000 0.025 0.000 0.857 87 D CB 1.252 41.998 40.800 -0.089 0.000 1.117 87 D HN 0.577 nan 8.370 nan 0.000 0.468 88 I N 0.490 121.068 120.570 0.013 0.000 3.291 88 I HA 0.112 4.282 4.170 -0.000 0.000 0.279 88 I C 0.292 176.447 176.117 0.064 0.000 1.294 88 I CA -0.138 61.197 61.300 0.058 0.000 1.428 88 I CB -0.203 37.821 38.000 0.041 0.000 1.070 88 I HN 0.340 nan 8.210 nan 0.000 0.478 89 R N 1.853 122.358 120.500 0.008 0.000 3.201 89 R HA -0.173 4.167 4.340 -0.000 0.000 0.254 89 R C -0.094 176.254 176.300 0.081 0.000 0.978 89 R CA 0.478 56.589 56.100 0.019 0.000 0.661 89 R CB -1.916 28.394 30.300 0.016 0.000 1.170 89 R HN 0.700 nan 8.270 nan 0.000 0.430 90 Q N 1.120 120.953 119.800 0.056 0.000 2.288 90 Q HA 0.186 4.526 4.340 -0.000 0.000 0.254 90 Q C -0.641 175.416 176.000 0.095 0.000 0.932 90 Q CA -0.300 55.546 55.803 0.072 0.000 0.902 90 Q CB 0.777 29.527 28.738 0.021 0.000 1.203 90 Q HN 0.441 nan 8.270 nan 0.000 0.415 91 H N 3.992 123.060 119.070 -0.004 0.000 2.800 91 H HA 0.311 4.867 4.556 -0.000 0.000 0.322 91 H C -0.568 174.623 175.328 -0.227 0.000 0.979 91 H CA -0.707 55.291 56.048 -0.082 0.000 1.277 91 H CB 0.763 30.544 29.762 0.030 0.000 1.484 91 H HN 0.670 nan 8.280 nan 0.000 0.512 92 N N 3.351 122.007 118.700 -0.075 0.000 2.295 92 N HA 0.023 4.763 4.740 -0.000 0.000 0.221 92 N C 1.753 177.247 175.510 -0.027 0.000 1.129 92 N CA 0.531 53.541 53.050 -0.066 0.000 0.836 92 N CB 0.878 39.318 38.487 -0.079 0.000 1.040 92 N HN 0.921 nan 8.380 nan 0.000 0.494 93 G N 0.715 109.575 108.800 0.099 0.000 2.469 93 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.220 93 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.220 93 G C 0.891 175.815 174.900 0.039 0.000 1.136 93 G CA 0.887 46.045 45.100 0.098 0.000 0.759 93 G HN 0.574 nan 8.290 nan 0.000 0.562 94 G N -1.239 107.522 108.800 -0.066 0.000 2.760 94 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.246 94 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.246 94 G C -0.343 174.476 174.900 -0.134 0.000 1.359 94 G CA 0.041 45.047 45.100 -0.157 0.000 0.861 94 G HN 0.850 nan 8.290 nan 0.000 0.541 95 M N -0.227 119.246 119.600 -0.210 0.000 2.326 95 M HA 0.709 5.189 4.480 -0.000 0.000 0.306 95 M C -1.128 175.172 176.300 -0.001 0.000 1.054 95 M CA -0.798 54.443 55.300 -0.098 0.000 0.922 95 M CB 1.371 33.905 32.600 -0.110 0.000 1.632 95 M HN 0.466 nan 8.290 nan 0.000 0.436 96 F N 4.345 124.364 119.950 0.115 0.000 2.371 96 F HA 0.356 4.883 4.527 -0.000 0.000 0.363 96 F C 0.338 176.206 175.800 0.113 0.000 1.122 96 F CA -0.798 57.245 58.000 0.073 0.000 1.129 96 F CB 0.945 39.948 39.000 0.005 0.000 1.173 96 F HN 0.381 nan 8.300 nan 0.000 0.489 97 K N 6.283 126.867 120.400 0.307 0.000 2.273 97 K HA 0.325 4.645 4.320 -0.000 0.000 0.287 97 K C -0.364 176.400 176.600 0.274 0.000 1.089 97 K CA -0.306 56.160 56.287 0.298 0.000 0.909 97 K CB 0.864 33.489 32.500 0.208 0.000 1.123 97 K HN 0.563 nan 8.250 nan 0.000 0.473 98 L N 2.192 123.595 121.223 0.301 0.000 2.417 98 L HA 0.267 4.607 4.340 -0.000 0.000 0.268 98 L C 0.470 177.495 176.870 0.258 0.000 1.158 98 L CA -0.431 54.506 54.840 0.162 0.000 0.819 98 L CB 0.879 43.016 42.059 0.130 0.000 1.112 98 L HN 0.586 nan 8.230 nan 0.000 0.458 99 A N 2.118 124.997 122.820 0.098 0.000 2.317 99 A HA 0.633 4.953 4.320 -0.000 0.000 0.327 99 A C -0.413 177.089 177.584 -0.136 0.000 1.178 99 A CA -0.351 51.781 52.037 0.159 0.000 0.817 99 A CB 0.487 19.672 19.000 0.309 0.000 1.189 99 A HN 0.677 nan 8.150 nan 0.000 0.489 100 F N 1.312 121.206 119.950 -0.093 0.000 2.688 100 F HA 0.255 4.782 4.527 -0.000 0.000 0.310 100 F C 1.078 176.547 175.800 -0.552 0.000 1.098 100 F CA 0.829 58.700 58.000 -0.215 0.000 1.228 100 F CB 0.712 39.544 39.000 -0.280 0.000 1.042 100 F HN 0.657 nan 8.300 nan 0.000 0.557 101 S N -2.325 112.991 115.700 -0.640 0.000 2.615 101 S HA 0.323 4.793 4.470 -0.000 0.000 0.269 101 S C 0.271 174.470 174.600 -0.670 0.000 1.161 101 S CA -0.715 56.952 58.200 -0.888 0.000 0.817 101 S CB 1.627 64.644 63.200 -0.305 0.000 1.131 101 S HN -0.070 nan 8.310 nan 0.000 0.467 102 E N 0.468 120.428 120.200 -0.400 0.000 2.150 102 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 102 E C 1.374 177.940 176.600 -0.056 0.000 0.985 102 E CA 1.396 57.754 56.400 -0.071 0.000 0.814 102 E CB -0.123 29.611 29.700 0.056 0.000 0.752 102 E HN 0.672 nan 8.360 nan 0.000 0.466 103 E N 0.504 120.662 120.200 -0.069 0.000 2.077 103 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 103 E C 1.565 178.154 176.600 -0.017 0.000 0.989 103 E CA 1.346 57.725 56.400 -0.036 0.000 0.800 103 E CB -0.154 29.529 29.700 -0.027 0.000 0.746 103 E HN 0.237 nan 8.360 nan 0.000 0.452 104 D N -0.210 120.188 120.400 -0.003 0.000 2.123 104 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 104 D C 1.972 178.315 176.300 0.073 0.000 0.992 104 D CA 0.838 54.878 54.000 0.068 0.000 0.833 104 D CB -0.297 40.590 40.800 0.146 0.000 0.954 104 D HN 0.024 nan 8.370 nan 0.000 0.455 105 V N 1.098 121.035 119.914 0.038 0.000 2.287 105 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 105 V C 2.652 178.639 176.094 -0.178 0.000 1.053 105 V CA 1.287 63.548 62.300 -0.065 0.000 1.027 105 V CB -0.512 31.272 31.823 -0.065 0.000 0.646 105 V HN 0.224 nan 8.190 nan 0.000 0.447 106 L N -0.732 120.427 121.223 -0.107 0.000 2.017 106 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 106 L C 2.804 179.631 176.870 -0.071 0.000 1.073 106 L CA 1.456 56.234 54.840 -0.104 0.000 0.745 106 L CB -0.737 41.284 42.059 -0.065 0.000 0.894 106 L HN 0.346 nan 8.230 nan 0.000 0.432 107 Q N 0.107 119.888 119.800 -0.031 0.000 2.050 107 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 107 Q C 2.395 178.400 176.000 0.009 0.000 0.980 107 Q CA 1.504 57.303 55.803 -0.008 0.000 0.840 107 Q CB -0.298 28.446 28.738 0.009 0.000 0.898 107 Q HN 0.534 nan 8.270 nan 0.000 0.424 108 L N 0.096 121.343 121.223 0.041 0.000 2.093 108 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 108 L C 2.418 179.330 176.870 0.071 0.000 1.085 108 L CA 1.022 55.930 54.840 0.113 0.000 0.755 108 L CB -0.231 41.993 42.059 0.275 0.000 0.904 108 L HN 0.106 nan 8.230 nan 0.000 0.435 109 R N -0.381 120.076 120.500 -0.072 0.000 2.299 109 R HA -0.053 4.287 4.340 -0.000 0.000 0.197 109 R C 2.011 178.282 176.300 -0.049 0.000 0.971 109 R CA 0.279 56.308 56.100 -0.118 0.000 1.030 109 R CB -0.033 30.058 30.300 -0.349 0.000 0.932 109 R HN 0.534 nan 8.270 nan 0.000 0.477 110 Q N 0.154 119.933 119.800 -0.035 0.000 2.297 110 Q HA -0.108 4.232 4.340 -0.000 0.000 0.208 110 Q C 1.699 177.695 176.000 -0.008 0.000 0.981 110 Q CA 1.119 56.907 55.803 -0.025 0.000 0.876 110 Q CB -0.036 28.684 28.738 -0.029 0.000 0.921 110 Q HN 0.399 nan 8.270 nan 0.000 0.446 111 M N 0.356 119.969 119.600 0.022 0.000 2.619 111 M HA -0.071 4.409 4.480 -0.000 0.000 0.251 111 M C 0.763 177.115 176.300 0.087 0.000 1.106 111 M CA 0.462 55.789 55.300 0.046 0.000 1.086 111 M CB 0.110 32.768 32.600 0.097 0.000 1.465 111 M HN 0.045 nan 8.290 nan 0.000 0.506 112 D N 1.528 121.978 120.400 0.083 0.000 2.149 112 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 112 D C 1.496 177.852 176.300 0.094 0.000 0.990 112 D CA 1.487 55.552 54.000 0.108 0.000 0.839 112 D CB -0.323 40.523 40.800 0.077 0.000 0.948 112 D HN 0.559 nan 8.370 nan 0.000 0.460 113 D N 0.346 120.785 120.400 0.065 0.000 2.309 113 D HA -0.149 4.491 4.640 -0.000 0.000 0.212 113 D C 0.819 177.168 176.300 0.082 0.000 0.968 113 D CA 0.179 54.216 54.000 0.062 0.000 0.882 113 D CB -0.130 40.695 40.800 0.041 0.000 0.918 113 D HN 0.226 nan 8.370 nan 0.000 0.503 114 L N 1.175 122.458 121.223 0.100 0.000 2.380 114 L HA 0.078 4.418 4.340 -0.000 0.000 0.273 114 L C 1.352 178.311 176.870 0.148 0.000 1.138 114 L CA -0.306 54.617 54.840 0.138 0.000 0.832 114 L CB 0.888 43.054 42.059 0.179 0.000 1.124 114 L HN -0.181 nan 8.230 nan 0.000 0.454 115 D N -0.074 120.411 120.400 0.141 0.000 2.348 115 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 115 D C 1.525 177.899 176.300 0.123 0.000 0.970 115 D CA 0.998 55.071 54.000 0.121 0.000 0.889 115 D CB 0.437 41.298 40.800 0.102 0.000 0.912 115 D HN 0.592 nan 8.370 nan 0.000 0.524 116 S N -1.021 114.778 115.700 0.165 0.000 2.575 116 S HA 0.197 4.667 4.470 -0.000 0.000 0.215 116 S C 0.392 175.008 174.600 0.026 0.000 0.966 116 S CA -0.543 57.731 58.200 0.123 0.000 0.911 116 S CB 0.594 63.954 63.200 0.268 0.000 0.780 116 S HN 0.003 nan 8.310 nan 0.000 0.514 117 V N 0.713 120.690 119.914 0.106 0.000 2.914 117 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 117 V C -0.534 175.673 176.094 0.189 0.000 1.084 117 V CA -0.710 61.651 62.300 0.103 0.000 0.963 117 V CB 1.955 33.888 31.823 0.184 0.000 1.025 117 V HN 0.240 nan 8.190 nan 0.000 0.432 118 S N 2.449 118.316 115.700 0.278 0.000 2.649 118 S HA 0.344 4.814 4.470 -0.000 0.000 0.274 118 S C -1.308 173.607 174.600 0.525 0.000 1.176 118 S CA -0.576 57.858 58.200 0.391 0.000 0.988 118 S CB 0.887 64.354 63.200 0.445 0.000 1.071 118 S HN 0.836 nan 8.310 nan 0.000 0.478 119 W N 6.608 128.078 121.300 0.284 0.000 2.253 119 W HA 0.349 5.009 4.660 -0.000 0.000 0.322 119 W C -1.865 174.856 176.519 0.336 0.000 1.342 119 W CA 0.022 57.532 57.345 0.276 0.000 1.218 119 W CB 0.436 29.988 29.460 0.153 0.000 1.205 119 W HN 0.656 nan 8.180 nan 0.000 0.551 120 Y N 3.820 123.638 120.300 -0.803 0.000 2.352 120 Y HA 0.130 4.680 4.550 -0.000 0.000 0.339 120 Y C 0.982 176.275 175.900 -1.012 0.000 0.992 120 Y CA -0.879 56.827 58.100 -0.657 0.000 1.100 120 Y CB 1.563 39.755 38.460 -0.447 0.000 1.192 120 Y HN 0.347 nan 8.280 nan 0.000 0.458 121 S N 2.326 117.805 115.700 -0.368 0.000 2.596 121 S HA 0.105 4.575 4.470 -0.000 0.000 0.260 121 S C 1.494 175.964 174.600 -0.217 0.000 1.336 121 S CA -0.441 57.661 58.200 -0.162 0.000 0.993 121 S CB 0.896 64.085 63.200 -0.019 0.000 0.923 121 S HN 0.847 nan 8.310 nan 0.000 0.567 122 K N 0.733 121.047 120.400 -0.142 0.000 2.059 122 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 122 K C 1.753 178.253 176.600 -0.167 0.000 1.050 122 K CA 2.054 58.236 56.287 -0.174 0.000 0.927 122 K CB -0.279 32.131 32.500 -0.150 0.000 0.714 122 K HN 0.731 nan 8.250 nan 0.000 0.447 123 E N 0.583 120.708 120.200 -0.126 0.000 2.107 123 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 123 E C 1.881 178.421 176.600 -0.100 0.000 0.982 123 E CA 1.227 57.564 56.400 -0.105 0.000 0.809 123 E CB -0.157 29.493 29.700 -0.083 0.000 0.756 123 E HN 0.534 nan 8.360 nan 0.000 0.459 124 E N 0.791 120.925 120.200 -0.111 0.000 2.150 124 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 124 E C 2.217 178.826 176.600 0.015 0.000 0.985 124 E CA 0.785 57.138 56.400 -0.078 0.000 0.814 124 E CB 0.073 29.655 29.700 -0.197 0.000 0.752 124 E HN 0.004 nan 8.360 nan 0.000 0.466 125 V N 1.369 121.195 119.914 -0.147 0.000 2.307 125 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 125 V C 2.224 178.202 176.094 -0.193 0.000 1.045 125 V CA 1.453 63.517 62.300 -0.392 0.000 1.024 125 V CB -0.379 31.029 31.823 -0.692 0.000 0.651 125 V HN 0.271 nan 8.190 nan 0.000 0.449 126 L N -0.001 121.131 121.223 -0.152 0.000 2.275 126 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 126 L C 2.513 179.350 176.870 -0.056 0.000 1.119 126 L CA 1.454 56.233 54.840 -0.101 0.000 0.790 126 L CB -0.520 41.470 42.059 -0.115 0.000 0.919 126 L HN 0.468 nan 8.230 nan 0.000 0.443 127 E N 0.454 120.632 120.200 -0.036 0.000 2.072 127 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 127 E C 1.963 178.579 176.600 0.026 0.000 0.985 127 E CA 1.002 57.395 56.400 -0.011 0.000 0.801 127 E CB 0.295 29.989 29.700 -0.010 0.000 0.750 127 E HN 0.278 nan 8.360 nan 0.000 0.452 128 K N 0.006 120.449 120.400 0.071 0.000 2.137 128 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 128 K C 0.249 176.919 176.600 0.117 0.000 1.052 128 K CA 0.654 57.003 56.287 0.104 0.000 0.961 128 K CB 0.470 33.075 32.500 0.175 0.000 0.741 128 K HN 0.051 nan 8.250 nan 0.000 0.452 129 E N 0.504 120.782 120.200 0.131 0.000 2.914 129 E HA 0.179 4.529 4.350 -0.000 0.000 0.246 129 E C -2.306 174.339 176.600 0.076 0.000 1.146 129 E CA -1.697 54.793 56.400 0.149 0.000 0.803 129 E CB 1.591 31.432 29.700 0.234 0.000 1.409 129 E HN -0.085 nan 8.360 nan 0.000 0.392 130 P HA -0.063 nan 4.420 nan 0.000 0.226 130 P C 0.547 177.680 177.300 -0.278 0.000 1.153 130 P CA 0.912 63.918 63.100 -0.157 0.000 0.777 130 P CB 0.045 31.591 31.700 -0.258 0.000 0.794 131 Y N -0.943 119.375 120.300 0.030 0.000 2.458 131 Y HA 0.411 4.961 4.550 -0.000 0.000 0.256 131 Y C 1.409 177.333 175.900 0.041 0.000 1.159 131 Y CA -0.616 57.504 58.100 0.035 0.000 1.261 131 Y CB -0.543 37.942 38.460 0.043 0.000 1.119 131 Y HN -0.159 nan 8.280 nan 0.000 0.524 132 A N 0.474 123.374 122.820 0.133 0.000 2.483 132 A HA 0.201 4.521 4.320 -0.000 0.000 0.238 132 A C 0.797 178.410 177.584 0.048 0.000 1.070 132 A CA -0.013 52.077 52.037 0.089 0.000 0.770 132 A CB 0.028 19.044 19.000 0.027 0.000 1.008 132 A HN 0.241 nan 8.150 nan 0.000 0.497 133 S N 1.024 116.773 115.700 0.083 0.000 2.558 133 S HA 0.228 4.698 4.470 -0.000 0.000 0.291 133 S C 1.442 176.047 174.600 0.007 0.000 1.306 133 S CA 0.186 58.442 58.200 0.093 0.000 1.056 133 S CB 0.356 63.697 63.200 0.237 0.000 0.836 133 S HN 1.317 nan 8.310 nan 0.000 0.504 134 G N 2.594 111.401 108.800 0.012 0.000 2.848 134 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.208 134 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.208 134 G C 0.627 175.519 174.900 -0.013 0.000 1.152 134 G CA 0.031 45.115 45.100 -0.027 0.000 0.789 134 G HN 0.776 nan 8.290 nan 0.000 0.531 135 D N 0.600 121.033 120.400 0.055 0.000 2.340 135 D HA 0.045 4.685 4.640 -0.000 0.000 0.220 135 D C 1.669 177.991 176.300 0.035 0.000 1.039 135 D CA -0.203 53.878 54.000 0.135 0.000 0.866 135 D CB 0.267 41.258 40.800 0.320 0.000 0.913 135 D HN 0.568 nan 8.370 nan 0.000 0.523 136 I N -2.785 117.638 120.570 -0.246 0.000 2.938 136 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 136 I C 0.306 176.438 176.117 0.025 0.000 1.182 136 I CA -0.227 60.829 61.300 -0.408 0.000 1.388 136 I CB 0.444 38.135 38.000 -0.514 0.000 1.390 136 I HN -0.339 nan 8.210 nan 0.000 0.600 137 F N 2.217 122.032 119.950 -0.226 0.000 2.678 137 F HA 0.521 5.048 4.527 -0.000 0.000 0.305 137 F C 1.082 176.899 175.800 0.029 0.000 1.090 137 F CA 0.136 58.114 58.000 -0.036 0.000 1.272 137 F CB 0.216 39.252 39.000 0.060 0.000 1.060 137 F HN 0.974 nan 8.300 nan 0.000 0.576 138 G N 0.109 108.901 108.800 -0.013 0.000 2.331 138 G HA2 0.473 4.433 3.960 -0.000 0.000 0.402 138 G HA3 0.473 4.433 3.960 -0.000 0.000 0.402 138 G C -1.756 172.840 174.900 -0.507 0.000 1.275 138 G CA -0.391 44.518 45.100 -0.319 0.000 1.003 138 G HN 0.577 nan 8.290 nan 0.000 0.500 139 A N -1.220 121.026 122.820 -0.956 0.000 2.604 139 A HA 0.921 5.241 4.320 -0.000 0.000 0.295 139 A C -0.176 177.115 177.584 -0.488 0.000 1.067 139 A CA 0.717 52.424 52.037 -0.550 0.000 0.683 139 A CB 1.397 20.102 19.000 -0.492 0.000 1.281 139 A HN 2.238 nan 8.150 nan 0.000 0.407 140 S N 0.632 116.384 115.700 0.087 0.000 2.465 140 S HA 0.546 5.016 4.470 -0.000 0.000 0.279 140 S C -0.751 174.019 174.600 0.283 0.000 1.201 140 S CA -0.230 58.138 58.200 0.281 0.000 1.053 140 S CB -0.249 63.172 63.200 0.369 0.000 0.953 140 S HN 0.993 nan 8.310 nan 0.000 0.488 141 F N 6.734 126.744 119.950 0.099 0.000 2.404 141 F HA 0.561 5.088 4.527 -0.000 0.000 0.358 141 F C -0.730 175.031 175.800 -0.065 0.000 1.120 141 F CA -1.338 56.632 58.000 -0.050 0.000 1.144 141 F CB 0.310 39.121 39.000 -0.315 0.000 1.133 141 F HN 0.461 nan 8.300 nan 0.000 0.495 142 I N 7.335 127.483 120.570 -0.702 0.000 2.371 142 I HA 0.190 4.360 4.170 -0.000 0.000 0.282 142 I C 0.949 176.452 176.117 -1.023 0.000 1.031 142 I CA -0.104 60.749 61.300 -0.746 0.000 1.180 142 I CB 1.486 39.152 38.000 -0.556 0.000 1.336 142 I HN 0.628 nan 8.210 nan 0.000 0.467 143 Q N 2.593 121.765 119.800 -1.047 0.000 2.124 143 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 143 Q C 0.434 176.182 176.000 -0.421 0.000 0.977 143 Q CA 1.278 56.602 55.803 -0.798 0.000 0.850 143 Q CB 0.107 28.624 28.738 -0.369 0.000 0.901 143 Q HN 0.639 nan 8.270 nan 0.000 0.429 144 D N 0.282 120.470 120.400 -0.355 0.000 2.349 144 D HA 0.021 4.661 4.640 -0.000 0.000 0.214 144 D C -0.452 175.719 176.300 -0.216 0.000 1.063 144 D CA 0.301 54.169 54.000 -0.219 0.000 0.847 144 D CB 0.173 40.892 40.800 -0.136 0.000 0.933 144 D HN 0.053 nan 8.370 nan 0.000 0.513 145 D N 1.030 121.259 120.400 -0.284 0.000 2.608 145 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 145 D C 0.698 176.868 176.300 -0.216 0.000 1.123 145 D CA -0.089 53.777 54.000 -0.224 0.000 1.030 145 D CB 0.275 40.930 40.800 -0.241 0.000 1.093 145 D HN -0.002 nan 8.370 nan 0.000 0.497 146 V N -0.417 119.372 119.914 -0.209 0.000 3.610 146 V HA 0.691 4.811 4.120 -0.000 0.000 0.285 146 V C 0.004 175.973 176.094 -0.209 0.000 1.012 146 V CA -0.440 61.717 62.300 -0.237 0.000 0.975 146 V CB 1.299 33.007 31.823 -0.192 0.000 1.247 146 V HN 0.453 nan 8.190 nan 0.000 0.424 147 H N -0.897 118.111 119.070 -0.103 0.000 2.946 147 H HA 0.877 5.433 4.556 -0.000 0.000 0.365 147 H C -0.684 174.592 175.328 -0.087 0.000 1.197 147 H CA -0.672 55.302 56.048 -0.122 0.000 1.131 147 H CB 1.112 30.808 29.762 -0.110 0.000 1.849 147 H HN 0.944 nan 8.280 nan 0.000 0.555 148 V N -1.611 118.374 119.914 0.120 0.000 3.141 148 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 148 V C -0.281 175.845 176.094 0.053 0.000 1.157 148 V CA -1.215 61.135 62.300 0.083 0.000 1.041 148 V CB 1.916 33.747 31.823 0.013 0.000 1.071 148 V HN 0.995 nan 8.190 nan 0.000 0.441 149 E N 2.408 122.667 120.200 0.098 0.000 2.046 149 E HA 0.421 4.771 4.350 -0.000 0.000 0.279 149 E C -1.907 174.771 176.600 0.132 0.000 0.989 149 E CA -2.032 54.442 56.400 0.123 0.000 0.798 149 E CB 1.813 31.670 29.700 0.260 0.000 1.086 149 E HN 0.616 nan 8.360 nan 0.000 0.399 150 P HA -0.192 nan 4.420 nan 0.000 0.217 150 P C 0.920 178.231 177.300 0.019 0.000 1.150 150 P CA 0.879 64.011 63.100 0.054 0.000 0.832 150 P CB -0.053 31.671 31.700 0.040 0.000 0.787 151 Y N 0.208 120.399 120.300 -0.182 0.000 2.151 151 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 151 Y C 2.026 177.685 175.900 -0.400 0.000 1.166 151 Y CA 1.635 59.520 58.100 -0.359 0.000 1.163 151 Y CB -1.178 36.927 38.460 -0.593 0.000 0.974 151 Y HN -0.190 nan 8.280 nan 0.000 0.511 152 F N -1.789 118.107 119.950 -0.089 0.000 2.456 152 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 152 F C 2.211 177.921 175.800 -0.151 0.000 1.104 152 F CA 0.715 58.617 58.000 -0.164 0.000 1.435 152 F CB -0.455 38.523 39.000 -0.038 0.000 1.078 152 F HN -0.151 nan 8.300 nan 0.000 0.546 153 V N -0.882 119.056 119.914 0.041 0.000 2.295 153 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 153 V C 2.528 178.604 176.094 -0.031 0.000 1.049 153 V CA 1.798 64.091 62.300 -0.011 0.000 1.024 153 V CB -0.870 31.006 31.823 0.088 0.000 0.648 153 V HN 0.643 nan 8.190 nan 0.000 0.447 154 C N 0.589 119.864 119.300 -0.041 0.000 2.413 154 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 154 C C 2.918 177.822 174.990 -0.143 0.000 1.236 154 C CA 1.211 60.196 59.018 -0.054 0.000 1.735 154 C CB -1.001 26.667 27.740 -0.120 0.000 2.031 154 C HN 0.471 nan 8.230 nan 0.000 0.474 155 K N 1.014 121.227 120.400 -0.311 0.000 2.097 155 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 155 K C 2.262 178.775 176.600 -0.145 0.000 1.049 155 K CA 1.570 57.687 56.287 -0.283 0.000 0.933 155 K CB -0.908 31.349 32.500 -0.406 0.000 0.717 155 K HN 0.641 nan 8.250 nan 0.000 0.442 156 A N 0.276 123.018 122.820 -0.130 0.000 1.898 156 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 156 A C 2.130 179.588 177.584 -0.210 0.000 1.181 156 A CA 1.066 53.003 52.037 -0.165 0.000 0.620 156 A CB -0.776 18.104 19.000 -0.201 0.000 0.819 156 A HN 0.290 nan 8.150 nan 0.000 0.442 157 Y N -1.234 118.911 120.300 -0.259 0.000 2.181 157 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 157 Y C 2.707 178.490 175.900 -0.195 0.000 1.146 157 Y CA 1.319 59.218 58.100 -0.335 0.000 1.164 157 Y CB -0.070 38.220 38.460 -0.283 0.000 0.982 157 Y HN 0.209 nan 8.280 nan 0.000 0.515 158 V N 0.131 120.051 119.914 0.010 0.000 2.379 158 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 158 V C 2.213 178.279 176.094 -0.048 0.000 1.044 158 V CA 2.143 64.423 62.300 -0.034 0.000 1.036 158 V CB -0.200 31.578 31.823 -0.074 0.000 0.664 158 V HN 0.302 nan 8.190 nan 0.000 0.453 159 K N 0.582 120.942 120.400 -0.066 0.000 2.097 159 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 159 K C 2.029 178.600 176.600 -0.048 0.000 1.049 159 K CA 1.817 58.062 56.287 -0.069 0.000 0.933 159 K CB -0.622 31.828 32.500 -0.084 0.000 0.717 159 K HN 0.515 nan 8.250 nan 0.000 0.442 160 A N 0.637 123.434 122.820 -0.038 0.000 1.873 160 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 160 A C 2.385 180.051 177.584 0.137 0.000 1.186 160 A CA 1.863 53.920 52.037 0.032 0.000 0.616 160 A CB -1.120 17.863 19.000 -0.027 0.000 0.823 160 A HN 0.429 nan 8.150 nan 0.000 0.442 161 A N -0.262 122.660 122.820 0.171 0.000 1.908 161 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 161 A C 2.137 179.720 177.584 -0.001 0.000 1.181 161 A CA 1.973 54.067 52.037 0.096 0.000 0.627 161 A CB -0.494 18.539 19.000 0.055 0.000 0.818 161 A HN 0.525 nan 8.150 nan 0.000 0.445 162 K N -1.248 119.134 120.400 -0.029 0.000 2.063 162 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 162 K C 1.968 178.542 176.600 -0.042 0.000 1.048 162 K CA 1.560 57.811 56.287 -0.059 0.000 0.928 162 K CB -0.236 32.217 32.500 -0.079 0.000 0.713 162 K HN 0.387 nan 8.250 nan 0.000 0.442 163 M N 0.358 119.942 119.600 -0.028 0.000 2.374 163 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 163 M C 1.719 178.008 176.300 -0.018 0.000 1.067 163 M CA 1.274 56.559 55.300 -0.025 0.000 1.103 163 M CB -0.435 32.149 32.600 -0.026 0.000 1.402 163 M HN 0.122 nan 8.290 nan 0.000 0.444 164 L N -0.884 120.331 121.223 -0.014 0.000 2.592 164 L HA 0.193 4.533 4.340 -0.000 0.000 0.227 164 L C 1.301 178.153 176.870 -0.031 0.000 1.127 164 L CA 0.313 55.136 54.840 -0.029 0.000 0.884 164 L CB -0.271 41.753 42.059 -0.059 0.000 1.065 164 L HN 0.556 nan 8.230 nan 0.000 0.457 165 G N -0.387 108.397 108.800 -0.026 0.000 2.184 165 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.206 165 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.206 165 G C 0.391 175.282 174.900 -0.014 0.000 0.995 165 G CA -0.169 44.922 45.100 -0.014 0.000 0.651 165 G HN 0.414 nan 8.290 nan 0.000 0.511 166 A N 0.171 122.966 122.820 -0.042 0.000 2.445 166 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 166 A C 0.292 177.804 177.584 -0.119 0.000 1.075 166 A CA 0.389 52.384 52.037 -0.070 0.000 0.777 166 A CB 0.300 19.247 19.000 -0.088 0.000 1.013 166 A HN 0.435 nan 8.150 nan 0.000 0.493 167 E N 1.219 121.316 120.200 -0.172 0.000 2.158 167 E HA 0.419 4.769 4.350 -0.000 0.000 0.271 167 E C -1.053 175.196 176.600 -0.586 0.000 0.911 167 E CA -0.549 55.657 56.400 -0.323 0.000 0.767 167 E CB 1.446 31.080 29.700 -0.110 0.000 1.120 167 E HN 0.448 nan 8.360 nan 0.000 0.405 168 I N 3.394 123.535 120.570 -0.714 0.000 2.378 168 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 168 I C -0.572 175.031 176.117 -0.857 0.000 0.992 168 I CA -0.700 60.232 61.300 -0.613 0.000 1.154 168 I CB 0.372 38.169 38.000 -0.337 0.000 1.315 168 I HN 0.496 nan 8.210 nan 0.000 0.448 169 F N 4.289 124.052 119.950 -0.312 0.000 2.359 169 F HA 0.385 4.912 4.527 -0.000 0.000 0.370 169 F C 0.936 176.695 175.800 -0.068 0.000 1.077 169 F CA -0.647 57.248 58.000 -0.174 0.000 1.136 169 F CB 0.753 39.613 39.000 -0.233 0.000 1.387 169 F HN 0.432 nan 8.300 nan 0.000 0.468 170 E N 1.804 122.046 120.200 0.070 0.000 2.391 170 E HA 0.106 4.456 4.350 -0.000 0.000 0.255 170 E C 0.158 176.838 176.600 0.133 0.000 1.187 170 E CA -0.322 56.071 56.400 -0.011 0.000 0.941 170 E CB 0.246 29.866 29.700 -0.132 0.000 1.010 170 E HN 0.541 nan 8.360 nan 0.000 0.458 171 H N -1.059 118.052 119.070 0.068 0.000 2.861 171 H HA -0.135 4.421 4.556 -0.000 0.000 0.289 171 H C -0.659 174.722 175.328 0.087 0.000 1.176 171 H CA 1.012 57.097 56.048 0.061 0.000 1.146 171 H CB -2.038 27.755 29.762 0.052 0.000 1.330 171 H HN 0.283 nan 8.280 nan 0.000 0.379 172 T N 2.617 117.283 114.554 0.187 0.000 3.226 172 T HA 0.244 4.594 4.350 -0.000 0.000 0.378 172 T C -2.336 172.460 174.700 0.161 0.000 1.380 172 T CA -0.977 61.245 62.100 0.204 0.000 1.396 172 T CB 2.377 71.447 68.868 0.337 0.000 1.044 172 T HN 0.084 nan 8.240 nan 0.000 0.586 173 P HA 0.246 nan 4.420 nan 0.000 0.271 173 P C -0.350 176.982 177.300 0.054 0.000 1.216 173 P CA -0.308 62.833 63.100 0.069 0.000 0.776 173 P CB 0.933 32.653 31.700 0.034 0.000 0.881 174 V N 4.807 124.775 119.914 0.089 0.000 2.465 174 V HA 0.118 4.238 4.120 -0.000 0.000 0.279 174 V C 1.734 177.944 176.094 0.194 0.000 1.045 174 V CA -0.128 62.206 62.300 0.058 0.000 0.938 174 V CB 0.930 32.739 31.823 -0.023 0.000 0.986 174 V HN 0.461 nan 8.190 nan 0.000 0.467 175 L N 3.453 124.750 121.223 0.123 0.000 2.354 175 L HA 0.351 4.691 4.340 -0.000 0.000 0.212 175 L C 0.822 177.823 176.870 0.218 0.000 1.091 175 L CA 0.573 55.483 54.840 0.117 0.000 0.828 175 L CB 0.054 42.147 42.059 0.057 0.000 0.973 175 L HN 0.682 nan 8.230 nan 0.000 0.461 176 H N -0.795 118.350 119.070 0.124 0.000 3.094 176 H HA 0.350 4.906 4.556 -0.000 0.000 0.335 176 H C -1.879 173.462 175.328 0.022 0.000 1.254 176 H CA -0.497 55.605 56.048 0.089 0.000 1.240 176 H CB 2.536 32.287 29.762 -0.019 0.000 1.936 176 H HN -0.302 nan 8.280 nan 0.000 0.536 177 V N 3.314 122.938 119.914 -0.483 0.000 2.448 177 V HA 0.275 4.395 4.120 -0.000 0.000 0.295 177 V C -0.221 175.452 176.094 -0.701 0.000 1.025 177 V CA -0.557 61.456 62.300 -0.478 0.000 0.859 177 V CB 1.649 33.283 31.823 -0.315 0.000 0.988 177 V HN 0.646 nan 8.190 nan 0.000 0.431 178 E N 3.710 123.498 120.200 -0.686 0.000 2.266 178 E HA 0.634 4.984 4.350 -0.000 0.000 0.268 178 E C -0.953 175.362 176.600 -0.475 0.000 0.879 178 E CA -0.732 55.283 56.400 -0.641 0.000 0.762 178 E CB 1.862 30.995 29.700 -0.946 0.000 1.199 178 E HN 0.577 nan 8.360 nan 0.000 0.422 179 R N 2.973 123.346 120.500 -0.211 0.000 2.360 179 R HA 0.494 4.834 4.340 -0.000 0.000 0.318 179 R C -1.197 175.138 176.300 0.058 0.000 0.950 179 R CA -0.783 55.288 56.100 -0.049 0.000 0.837 179 R CB 1.264 31.530 30.300 -0.056 0.000 1.165 179 R HN 0.396 nan 8.270 nan 0.000 0.458 180 D N 2.033 122.548 120.400 0.190 0.000 2.629 180 D HA 0.362 5.002 4.640 -0.000 0.000 0.250 180 D C 0.893 177.302 176.300 0.181 0.000 1.126 180 D CA 0.213 54.341 54.000 0.214 0.000 0.852 180 D CB 2.043 43.048 40.800 0.341 0.000 1.335 180 D HN 0.610 nan 8.370 nan 0.000 0.518 181 G N 3.058 111.926 108.800 0.114 0.000 2.634 181 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.309 181 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.309 181 G C 0.575 175.515 174.900 0.066 0.000 1.265 181 G CA 0.359 45.506 45.100 0.078 0.000 0.998 181 G HN 0.553 nan 8.290 nan 0.000 0.551 182 E N 1.372 121.602 120.200 0.049 0.000 2.437 182 E HA 0.532 4.882 4.350 -0.000 0.000 0.189 182 E C 0.991 177.626 176.600 0.057 0.000 1.054 182 E CA 0.389 56.809 56.400 0.033 0.000 0.874 182 E CB 0.427 30.130 29.700 0.005 0.000 1.011 182 E HN 0.790 nan 8.360 nan 0.000 0.474 183 A N 0.878 123.773 122.820 0.124 0.000 2.311 183 A HA 0.670 4.990 4.320 -0.000 0.000 0.334 183 A C -0.909 176.861 177.584 0.310 0.000 1.139 183 A CA -0.576 51.596 52.037 0.227 0.000 0.830 183 A CB 0.956 20.136 19.000 0.299 0.000 1.234 183 A HN 0.233 nan 8.150 nan 0.000 0.483 184 L N 1.969 123.416 121.223 0.374 0.000 2.410 184 L HA 0.796 5.136 4.340 -0.000 0.000 0.270 184 L C -1.575 175.541 176.870 0.410 0.000 0.983 184 L CA -0.632 54.353 54.840 0.241 0.000 0.822 184 L CB 1.510 43.629 42.059 0.100 0.000 1.285 184 L HN 0.910 nan 8.230 nan 0.000 0.409 185 F N 3.734 123.714 119.950 0.050 0.000 2.662 185 F HA 0.735 5.262 4.527 -0.000 0.000 0.312 185 F C -1.022 174.695 175.800 -0.138 0.000 1.113 185 F CA -1.140 56.819 58.000 -0.069 0.000 0.951 185 F CB 1.302 40.118 39.000 -0.307 0.000 1.344 185 F HN 0.304 nan 8.300 nan 0.000 0.462 186 I N -0.279 120.279 120.570 -0.020 0.000 2.693 186 I HA 0.679 4.849 4.170 -0.000 0.000 0.303 186 I C -1.388 174.702 176.117 -0.045 0.000 1.025 186 I CA -1.084 60.126 61.300 -0.149 0.000 1.086 186 I CB 2.363 40.197 38.000 -0.277 0.000 1.268 186 I HN 0.632 nan 8.210 nan 0.000 0.440 187 K N 3.137 123.513 120.400 -0.041 0.000 2.182 187 K HA 0.618 4.938 4.320 -0.000 0.000 0.262 187 K C -0.520 176.031 176.600 -0.083 0.000 0.957 187 K CA -0.655 55.628 56.287 -0.006 0.000 0.842 187 K CB 2.143 34.690 32.500 0.079 0.000 1.099 187 K HN 0.888 nan 8.250 nan 0.000 0.438 188 T N -1.582 112.907 114.554 -0.108 0.000 2.887 188 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 188 T C -2.303 172.367 174.700 -0.049 0.000 1.087 188 T CA -1.999 60.040 62.100 -0.102 0.000 1.009 188 T CB 1.636 70.400 68.868 -0.174 0.000 1.203 188 T HN 0.153 nan 8.240 nan 0.000 0.518 189 P HA 0.150 nan 4.420 nan 0.000 0.230 189 P C 0.917 178.211 177.300 -0.010 0.000 1.158 189 P CA 0.442 63.537 63.100 -0.009 0.000 0.769 189 P CB 0.095 31.800 31.700 0.008 0.000 0.807 190 S N -1.224 114.466 115.700 -0.017 0.000 2.557 190 S HA 0.499 4.969 4.470 -0.000 0.000 0.223 190 S C 0.774 175.351 174.600 -0.038 0.000 0.969 190 S CA 0.359 58.550 58.200 -0.015 0.000 0.927 190 S CB 0.012 63.215 63.200 0.004 0.000 0.806 190 S HN 0.385 nan 8.310 nan 0.000 0.489 191 G N 1.137 109.901 108.800 -0.059 0.000 2.392 191 G HA2 0.050 4.010 3.960 -0.000 0.000 0.677 191 G HA3 0.050 4.010 3.960 -0.000 0.000 0.677 191 G C -2.333 172.496 174.900 -0.119 0.000 1.334 191 G CA -1.081 43.971 45.100 -0.081 0.000 0.961 191 G HN 0.121 nan 8.290 nan 0.000 0.616 192 D N -0.608 119.697 120.400 -0.158 0.000 2.175 192 D HA 0.604 5.244 4.640 -0.000 0.000 0.248 192 D C -0.015 176.113 176.300 -0.285 0.000 1.047 192 D CA -0.144 53.736 54.000 -0.201 0.000 0.883 192 D CB 1.986 42.633 40.800 -0.256 0.000 1.180 192 D HN 0.478 nan 8.370 nan 0.000 0.438 193 V N 1.947 121.726 119.914 -0.226 0.000 2.483 193 V HA 0.302 4.422 4.120 -0.000 0.000 0.297 193 V C -0.610 175.459 176.094 -0.043 0.000 1.027 193 V CA -1.065 61.160 62.300 -0.124 0.000 0.855 193 V CB 1.022 32.847 31.823 0.004 0.000 0.995 193 V HN 0.467 nan 8.190 nan 0.000 0.424 194 W N 2.977 124.358 121.300 0.134 0.000 2.170 194 W HA 0.630 5.290 4.660 -0.000 0.000 0.336 194 W C 0.432 177.000 176.519 0.082 0.000 1.283 194 W CA 0.118 57.576 57.345 0.188 0.000 1.224 194 W CB 0.810 30.431 29.460 0.268 0.000 1.132 194 W HN 0.721 nan 8.180 nan 0.000 0.571 195 A N 1.846 124.863 122.820 0.329 0.000 2.549 195 A HA 0.411 4.731 4.320 -0.000 0.000 0.297 195 A C 0.132 177.815 177.584 0.165 0.000 1.061 195 A CA -0.825 51.270 52.037 0.097 0.000 0.690 195 A CB 1.340 20.393 19.000 0.090 0.000 1.287 195 A HN 0.625 nan 8.150 nan 0.000 0.402 196 N N 0.406 119.199 118.700 0.154 0.000 2.368 196 N HA 0.075 4.815 4.740 -0.000 0.000 0.176 196 N C -0.137 175.418 175.510 0.075 0.000 1.021 196 N CA 1.061 54.227 53.050 0.193 0.000 0.888 196 N CB 0.038 38.710 38.487 0.308 0.000 0.995 196 N HN 0.750 nan 8.380 nan 0.000 0.437 197 H N -0.968 118.117 119.070 0.026 0.000 2.806 197 H HA 0.452 5.008 4.556 -0.000 0.000 0.367 197 H C -1.087 174.214 175.328 -0.044 0.000 1.136 197 H CA -0.698 55.344 56.048 -0.011 0.000 1.178 197 H CB 2.573 32.333 29.762 -0.005 0.000 1.718 197 H HN -0.314 nan 8.280 nan 0.000 0.540 198 V N 3.214 123.129 119.914 0.001 0.000 2.531 198 V HA 0.232 4.352 4.120 -0.000 0.000 0.301 198 V C -0.308 175.680 176.094 -0.177 0.000 1.034 198 V CA -0.747 61.489 62.300 -0.107 0.000 0.865 198 V CB 2.079 33.786 31.823 -0.192 0.000 0.995 198 V HN 0.433 nan 8.190 nan 0.000 0.424 199 V N 5.392 125.206 119.914 -0.168 0.000 2.448 199 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 199 V C -0.158 175.787 176.094 -0.248 0.000 1.025 199 V CA -0.709 61.478 62.300 -0.189 0.000 0.859 199 V CB 1.963 33.742 31.823 -0.073 0.000 0.988 199 V HN 0.585 nan 8.190 nan 0.000 0.431 200 V N 4.490 124.202 119.914 -0.336 0.000 2.368 200 V HA 0.608 4.728 4.120 -0.000 0.000 0.266 200 V C 0.695 176.791 176.094 0.004 0.000 1.045 200 V CA 0.162 62.309 62.300 -0.255 0.000 0.899 200 V CB 1.150 32.784 31.823 -0.316 0.000 1.006 200 V HN 1.016 nan 8.190 nan 0.000 0.470 201 A N 3.363 126.205 122.820 0.037 0.000 3.176 201 A HA 0.443 4.763 4.320 -0.000 0.000 0.265 201 A C 0.756 178.435 177.584 0.158 0.000 0.936 201 A CA -0.184 51.926 52.037 0.122 0.000 1.033 201 A CB 0.517 19.569 19.000 0.086 0.000 1.158 201 A HN 0.595 nan 8.150 nan 0.000 0.485 202 S N 0.342 116.168 115.700 0.209 0.000 2.583 202 S HA 0.429 4.899 4.470 -0.000 0.000 0.239 202 S C 1.459 176.268 174.600 0.349 0.000 0.966 202 S CA 0.465 58.843 58.200 0.297 0.000 0.973 202 S CB -0.124 63.319 63.200 0.406 0.000 0.794 202 S HN 1.663 nan 8.310 nan 0.000 0.463 203 G N 1.598 110.535 108.800 0.228 0.000 2.634 203 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.309 203 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.309 203 G C 0.932 175.746 174.900 -0.143 0.000 1.265 203 G CA 0.278 45.458 45.100 0.134 0.000 0.998 203 G HN 0.529 nan 8.290 nan 0.000 0.551 204 V N 0.777 120.527 119.914 -0.273 0.000 3.026 204 V HA 0.005 4.125 4.120 -0.000 0.000 0.265 204 V C 1.945 177.785 176.094 -0.424 0.000 1.121 204 V CA 2.407 64.411 62.300 -0.493 0.000 1.142 204 V CB -0.463 30.940 31.823 -0.700 0.000 0.730 204 V HN 0.576 nan 8.190 nan 0.000 0.503 205 W N -0.771 120.565 121.300 0.061 0.000 3.290 205 W HA 0.202 4.862 4.660 -0.000 0.000 0.287 205 W C 2.169 178.729 176.519 0.068 0.000 1.288 205 W CA 0.317 57.738 57.345 0.126 0.000 1.725 205 W CB -0.505 29.039 29.460 0.141 0.000 1.103 205 W HN 0.323 nan 8.180 nan 0.000 0.670 206 S N 0.353 116.084 115.700 0.051 0.000 2.453 206 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 206 S C 2.222 177.110 174.600 0.480 0.000 1.005 206 S CA 1.114 59.467 58.200 0.255 0.000 0.949 206 S CB -0.348 62.929 63.200 0.128 0.000 0.774 206 S HN 0.393 nan 8.310 nan 0.000 0.510 207 G N 2.066 111.089 108.800 0.371 0.000 2.469 207 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 207 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 207 G C 1.319 176.427 174.900 0.348 0.000 1.136 207 G CA 1.150 46.564 45.100 0.524 0.000 0.759 207 G HN 0.494 nan 8.290 nan 0.000 0.562 208 M N -0.570 119.112 119.600 0.137 0.000 2.106 208 M HA -0.049 4.431 4.480 -0.000 0.000 0.259 208 M C 2.257 178.516 176.300 -0.067 0.000 1.068 208 M CA 1.660 56.916 55.300 -0.074 0.000 1.100 208 M CB -0.218 32.175 32.600 -0.345 0.000 1.351 208 M HN 0.278 nan 8.290 nan 0.000 0.404 209 F N -0.696 119.391 119.950 0.227 0.000 2.206 209 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 209 F C 1.794 177.730 175.800 0.227 0.000 1.090 209 F CA 0.912 59.005 58.000 0.156 0.000 1.323 209 F CB -0.580 38.472 39.000 0.087 0.000 1.028 209 F HN 0.052 nan 8.300 nan 0.000 0.492 210 F N 0.848 121.052 119.950 0.423 0.000 2.069 210 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 210 F C 2.383 178.272 175.800 0.148 0.000 1.113 210 F CA 1.447 59.576 58.000 0.216 0.000 1.214 210 F CB -0.595 38.406 39.000 0.002 0.000 0.978 210 F HN -0.231 nan 8.300 nan 0.000 0.474 211 K N 0.258 120.840 120.400 0.303 0.000 2.032 211 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 211 K C 1.998 178.691 176.600 0.155 0.000 1.048 211 K CA 1.552 57.946 56.287 0.178 0.000 0.927 211 K CB -0.654 31.922 32.500 0.127 0.000 0.712 211 K HN 0.430 nan 8.250 nan 0.000 0.441 212 Q N 0.147 120.039 119.800 0.153 0.000 2.234 212 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 212 Q C 1.435 177.501 176.000 0.110 0.000 0.980 212 Q CA 0.908 56.786 55.803 0.125 0.000 0.869 212 Q CB 0.011 28.788 28.738 0.064 0.000 0.912 212 Q HN 0.255 nan 8.270 nan 0.000 0.436 213 L N -1.005 120.321 121.223 0.173 0.000 2.818 213 L HA 0.289 4.629 4.340 -0.000 0.000 0.243 213 L C 0.772 177.817 176.870 0.291 0.000 1.185 213 L CA 0.044 55.010 54.840 0.210 0.000 0.988 213 L CB 0.404 42.644 42.059 0.301 0.000 1.292 213 L HN 0.275 nan 8.230 nan 0.000 0.519 214 G N 0.684 109.601 108.800 0.195 0.000 2.147 214 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 214 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 214 G C -0.110 174.859 174.900 0.116 0.000 1.005 214 G CA -0.032 45.160 45.100 0.152 0.000 0.713 214 G HN 0.260 nan 8.290 nan 0.000 0.515 215 L N -0.002 121.294 121.223 0.121 0.000 2.346 215 L HA 0.483 4.823 4.340 -0.000 0.000 0.274 215 L C 1.042 177.925 176.870 0.022 0.000 1.007 215 L CA -0.829 54.035 54.840 0.039 0.000 0.818 215 L CB 1.627 43.703 42.059 0.028 0.000 1.284 215 L HN 0.177 nan 8.230 nan 0.000 0.424 216 N N 0.397 119.053 118.700 -0.074 0.000 2.322 216 N HA -0.027 4.713 4.740 -0.000 0.000 0.194 216 N C -0.138 175.238 175.510 -0.222 0.000 1.126 216 N CA -0.182 52.808 53.050 -0.100 0.000 0.845 216 N CB -0.209 38.227 38.487 -0.086 0.000 0.976 216 N HN 0.500 nan 8.380 nan 0.000 0.475 217 N N 0.799 119.244 118.700 -0.426 0.000 2.411 217 N HA 0.176 4.916 4.740 -0.000 0.000 0.265 217 N C -0.565 174.549 175.510 -0.659 0.000 1.266 217 N CA 0.332 52.895 53.050 -0.812 0.000 0.889 217 N CB 0.780 38.217 38.487 -1.750 0.000 1.069 217 N HN 0.358 nan 8.380 nan 0.000 0.476 218 A N 2.812 125.303 122.820 -0.547 0.000 2.354 218 A HA 0.796 5.116 4.320 -0.000 0.000 0.321 218 A C -1.115 176.143 177.584 -0.543 0.000 1.125 218 A CA -0.586 51.263 52.037 -0.313 0.000 0.799 218 A CB 0.924 19.836 19.000 -0.147 0.000 1.293 218 A HN 0.549 nan 8.150 nan 0.000 0.452 219 F N -0.001 119.930 119.950 -0.030 0.000 2.540 219 F HA 0.623 5.150 4.527 -0.000 0.000 0.317 219 F C -0.434 175.330 175.800 -0.059 0.000 1.104 219 F CA -0.586 57.394 58.000 -0.034 0.000 0.913 219 F CB 2.312 41.312 39.000 0.001 0.000 1.170 219 F HN 0.453 nan 8.300 nan 0.000 0.450 220 L N 6.285 127.511 121.223 0.005 0.000 2.376 220 L HA 0.689 5.029 4.340 -0.000 0.000 0.275 220 L C -2.614 174.095 176.870 -0.269 0.000 0.987 220 L CA -2.133 52.628 54.840 -0.131 0.000 0.828 220 L CB 1.806 43.803 42.059 -0.104 0.000 1.249 220 L HN 0.207 nan 8.230 nan 0.000 0.409 221 P HA 0.107 nan 4.420 nan 0.000 0.271 221 P C -1.121 175.999 177.300 -0.299 0.000 1.216 221 P CA -0.087 62.651 63.100 -0.604 0.000 0.776 221 P CB 1.339 32.371 31.700 -1.114 0.000 0.881 222 V N 4.104 123.935 119.914 -0.138 0.000 2.305 222 V HA 0.208 4.328 4.120 -0.000 0.000 0.275 222 V C 0.749 176.771 176.094 -0.120 0.000 1.020 222 V CA -0.770 61.493 62.300 -0.061 0.000 0.811 222 V CB 0.776 32.694 31.823 0.158 0.000 1.031 222 V HN 0.534 nan 8.190 nan 0.000 0.439 223 K N 3.103 123.431 120.400 -0.121 0.000 2.382 223 K HA 0.466 4.786 4.320 -0.000 0.000 0.275 223 K C 0.320 176.867 176.600 -0.088 0.000 1.009 223 K CA 0.187 56.417 56.287 -0.095 0.000 0.970 223 K CB 0.869 33.328 32.500 -0.068 0.000 0.934 223 K HN 0.810 nan 8.250 nan 0.000 0.479 224 G N 3.363 112.117 108.800 -0.077 0.000 2.590 224 G HA2 0.326 4.286 3.960 -0.000 0.000 0.310 224 G HA3 0.326 4.286 3.960 -0.000 0.000 0.310 224 G C -1.475 173.367 174.900 -0.097 0.000 1.347 224 G CA -0.620 44.428 45.100 -0.086 0.000 0.963 224 G HN 0.663 nan 8.290 nan 0.000 0.494 225 E N 0.360 120.465 120.200 -0.158 0.000 2.183 225 E HA 0.582 4.932 4.350 -0.000 0.000 0.271 225 E C -0.735 175.646 176.600 -0.365 0.000 0.919 225 E CA -0.514 55.742 56.400 -0.240 0.000 0.781 225 E CB 2.148 31.720 29.700 -0.213 0.000 1.140 225 E HN 0.479 nan 8.360 nan 0.000 0.402 226 C N 1.844 120.768 119.300 -0.628 0.000 3.044 226 C HA 0.770 5.230 4.460 -0.000 0.000 0.315 226 C C -1.241 173.183 174.990 -0.944 0.000 1.320 226 C CA -0.788 57.731 59.018 -0.833 0.000 1.582 226 C CB 0.763 27.823 27.740 -1.135 0.000 2.039 226 C HN 0.775 nan 8.230 nan 0.000 0.466 227 L N 0.154 120.944 121.223 -0.721 0.000 2.479 227 L HA 0.972 5.312 4.340 -0.000 0.000 0.255 227 L C -0.398 176.365 176.870 -0.180 0.000 1.026 227 L CA -0.245 54.390 54.840 -0.343 0.000 0.842 227 L CB 1.702 43.825 42.059 0.107 0.000 1.444 227 L HN 0.733 nan 8.230 nan 0.000 0.409 228 S N 0.287 116.010 115.700 0.039 0.000 2.542 228 S HA 0.972 5.442 4.470 -0.000 0.000 0.293 228 S C -0.375 174.165 174.600 -0.099 0.000 1.089 228 S CA -0.072 58.151 58.200 0.038 0.000 0.961 228 S CB 1.733 65.002 63.200 0.115 0.000 1.062 228 S HN 1.757 nan 8.310 nan 0.000 0.483 229 V N -1.856 117.979 119.914 -0.132 0.000 3.141 229 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 229 V C -1.600 174.369 176.094 -0.207 0.000 1.157 229 V CA -1.517 60.708 62.300 -0.125 0.000 1.041 229 V CB 0.960 32.775 31.823 -0.014 0.000 1.071 229 V HN 1.000 nan 8.190 nan 0.000 0.441 230 W N 1.634 122.935 121.300 0.002 0.000 2.338 230 W HA 0.566 5.226 4.660 -0.000 0.000 0.307 230 W C 0.323 176.839 176.519 -0.005 0.000 1.167 230 W CA 0.119 57.464 57.345 0.000 0.000 1.208 230 W CB 1.068 30.523 29.460 -0.008 0.000 1.228 230 W HN 0.770 nan 8.180 nan 0.000 0.499 231 N N 2.778 121.614 118.700 0.227 0.000 2.801 231 N HA 0.094 4.834 4.740 -0.000 0.000 0.235 231 N C -0.097 175.487 175.510 0.123 0.000 1.069 231 N CA 0.038 53.161 53.050 0.122 0.000 0.946 231 N CB 0.354 38.880 38.487 0.065 0.000 1.212 231 N HN 0.297 nan 8.380 nan 0.000 0.509 232 D N 1.016 121.475 120.400 0.098 0.000 2.349 232 D HA 0.077 4.717 4.640 -0.000 0.000 0.214 232 D C -0.099 176.205 176.300 0.008 0.000 1.063 232 D CA 0.345 54.377 54.000 0.054 0.000 0.847 232 D CB 0.630 41.445 40.800 0.025 0.000 0.933 232 D HN 0.524 nan 8.370 nan 0.000 0.513 233 D N -0.115 120.273 120.400 -0.021 0.000 2.473 233 D HA 0.155 4.795 4.640 -0.000 0.000 0.230 233 D C 1.001 177.227 176.300 -0.124 0.000 1.097 233 D CA 0.010 53.975 54.000 -0.057 0.000 0.861 233 D CB 1.769 42.533 40.800 -0.061 0.000 1.114 233 D HN 0.303 nan 8.370 nan 0.000 0.500 234 I N -1.289 119.174 120.570 -0.179 0.000 2.785 234 I HA 0.567 4.737 4.170 -0.000 0.000 0.302 234 I C -2.789 173.255 176.117 -0.123 0.000 1.069 234 I CA -2.430 58.682 61.300 -0.313 0.000 1.045 234 I CB 2.736 40.250 38.000 -0.810 0.000 1.236 234 I HN -0.365 nan 8.210 nan 0.000 0.429 235 P HA 0.354 nan 4.420 nan 0.000 0.276 235 P C -1.215 176.135 177.300 0.085 0.000 1.230 235 P CA -0.180 62.955 63.100 0.058 0.000 0.776 235 P CB 1.735 33.502 31.700 0.111 0.000 0.888 236 L N 2.846 124.121 121.223 0.087 0.000 2.661 236 L HA 0.307 4.647 4.340 -0.000 0.000 0.263 236 L C 0.425 177.363 176.870 0.113 0.000 0.956 236 L CA 0.218 55.122 54.840 0.106 0.000 0.918 236 L CB 1.597 43.713 42.059 0.094 0.000 1.280 236 L HN 0.301 nan 8.230 nan 0.000 0.416 237 T N 1.270 115.889 114.554 0.107 0.000 3.071 237 T HA 0.232 4.582 4.350 -0.000 0.000 0.239 237 T C 0.359 175.125 174.700 0.110 0.000 0.997 237 T CA 0.281 62.464 62.100 0.138 0.000 1.134 237 T CB 0.159 69.075 68.868 0.080 0.000 0.928 237 T HN 0.363 nan 8.240 nan 0.000 0.453 238 K N 2.357 122.765 120.400 0.012 0.000 2.218 238 K HA 0.402 4.722 4.320 -0.000 0.000 0.276 238 K C -0.239 176.368 176.600 0.013 0.000 1.022 238 K CA -0.171 56.078 56.287 -0.064 0.000 0.946 238 K CB 0.775 33.082 32.500 -0.322 0.000 1.000 238 K HN 0.034 nan 8.250 nan 0.000 0.468 239 T N 3.005 117.560 114.554 0.002 0.000 2.940 239 T HA 0.087 4.437 4.350 -0.000 0.000 0.309 239 T C 0.162 174.974 174.700 0.186 0.000 1.056 239 T CA -0.036 62.124 62.100 0.100 0.000 1.137 239 T CB 0.116 69.044 68.868 0.100 0.000 0.976 239 T HN 0.245 nan 8.240 nan 0.000 0.547 240 L N 3.472 124.839 121.223 0.241 0.000 2.307 240 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 240 L C -0.808 176.278 176.870 0.360 0.000 1.023 240 L CA -0.976 54.042 54.840 0.298 0.000 0.810 240 L CB 1.001 43.209 42.059 0.249 0.000 1.231 240 L HN 0.652 nan 8.230 nan 0.000 0.423 241 Y N 3.177 123.627 120.300 0.249 0.000 2.386 241 Y HA 0.462 5.012 4.550 -0.000 0.000 0.334 241 Y C -0.930 175.150 175.900 0.300 0.000 1.002 241 Y CA -0.576 57.677 58.100 0.255 0.000 1.068 241 Y CB 1.352 39.930 38.460 0.196 0.000 1.203 241 Y HN 0.551 nan 8.280 nan 0.000 0.443 242 H N 5.327 124.402 119.070 0.010 0.000 3.026 242 H HA 0.192 4.748 4.556 -0.000 0.000 0.352 242 H C -0.966 174.298 175.328 -0.107 0.000 1.090 242 H CA -0.338 55.760 56.048 0.083 0.000 1.268 242 H CB 1.723 31.598 29.762 0.189 0.000 1.816 242 H HN 0.829 nan 8.280 nan 0.000 0.518 243 D N 4.206 124.193 120.400 -0.690 0.000 2.697 243 D HA -0.239 4.401 4.640 -0.000 0.000 0.235 243 D C 0.147 176.267 176.300 -0.299 0.000 1.167 243 D CA 1.832 55.497 54.000 -0.559 0.000 0.656 243 D CB -1.288 39.173 40.800 -0.565 0.000 1.025 243 D HN 0.837 nan 8.370 nan 0.000 0.419 244 H N -3.905 115.048 119.070 -0.195 0.000 3.395 244 H HA -0.234 4.322 4.556 -0.000 0.000 0.222 244 H C 0.416 175.580 175.328 -0.273 0.000 1.099 244 H CA 1.223 57.173 56.048 -0.163 0.000 1.182 244 H CB -2.034 27.735 29.762 0.011 0.000 1.188 244 H HN 0.438 nan 8.280 nan 0.000 0.317 245 C N 0.607 119.695 119.300 -0.353 0.000 2.486 245 C HA 0.792 5.252 4.460 -0.000 0.000 0.348 245 C C 0.199 174.981 174.990 -0.347 0.000 1.203 245 C CA -0.413 58.375 59.018 -0.382 0.000 1.911 245 C CB 1.443 29.007 27.740 -0.293 0.000 2.340 245 C HN 0.434 nan 8.230 nan 0.000 0.511 246 Y N -1.476 118.711 120.300 -0.189 0.000 2.624 246 Y HA 0.803 5.353 4.550 -0.000 0.000 0.334 246 Y C -1.255 174.647 175.900 0.004 0.000 1.155 246 Y CA -1.519 56.538 58.100 -0.071 0.000 1.046 246 Y CB 0.656 39.117 38.460 0.001 0.000 1.316 246 Y HN 0.461 nan 8.280 nan 0.000 0.457 247 I N 2.729 123.446 120.570 0.245 0.000 2.497 247 I HA 0.466 4.636 4.170 -0.000 0.000 0.284 247 I C -1.346 174.887 176.117 0.193 0.000 1.060 247 I CA -0.989 60.414 61.300 0.170 0.000 1.071 247 I CB 2.014 40.080 38.000 0.111 0.000 1.216 247 I HN 0.477 nan 8.210 nan 0.000 0.442 248 V N 8.181 128.196 119.914 0.169 0.000 2.350 248 V HA 0.370 4.490 4.120 -0.000 0.000 0.285 248 V C -2.209 173.901 176.094 0.026 0.000 1.014 248 V CA -1.681 60.688 62.300 0.115 0.000 0.831 248 V CB 1.773 33.628 31.823 0.054 0.000 1.000 248 V HN 0.502 nan 8.190 nan 0.000 0.433 249 P HA 0.350 nan 4.420 nan 0.000 0.286 249 P C -0.387 176.897 177.300 -0.026 0.000 1.321 249 P CA -0.308 62.799 63.100 0.011 0.000 0.790 249 P CB 0.715 32.440 31.700 0.041 0.000 0.897 250 R N 2.378 122.860 120.500 -0.030 0.000 2.528 250 R HA 0.251 4.591 4.340 -0.000 0.000 0.271 250 R C 1.479 177.863 176.300 0.139 0.000 1.056 250 R CA -0.638 55.472 56.100 0.016 0.000 1.117 250 R CB 0.982 31.241 30.300 -0.069 0.000 1.085 250 R HN 0.373 nan 8.270 nan 0.000 0.530 251 K N 0.496 121.007 120.400 0.186 0.000 2.555 251 K HA -0.050 4.270 4.320 -0.000 0.000 0.193 251 K C 1.323 177.984 176.600 0.103 0.000 1.032 251 K CA 0.876 57.256 56.287 0.155 0.000 1.004 251 K CB 0.218 32.788 32.500 0.117 0.000 0.804 251 K HN 0.551 nan 8.250 nan 0.000 0.496 252 S N -0.657 115.098 115.700 0.092 0.000 2.527 252 S HA 0.075 4.545 4.470 -0.000 0.000 0.222 252 S C 1.457 176.190 174.600 0.221 0.000 0.985 252 S CA 0.410 58.689 58.200 0.131 0.000 0.921 252 S CB 0.197 63.452 63.200 0.092 0.000 0.772 252 S HN 0.401 nan 8.310 nan 0.000 0.529 253 G N 1.182 110.079 108.800 0.161 0.000 2.157 253 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.239 253 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.239 253 G C 0.103 175.088 174.900 0.142 0.000 0.982 253 G CA -0.167 45.054 45.100 0.202 0.000 0.650 253 G HN 0.567 nan 8.290 nan 0.000 0.527 254 R N -0.404 120.051 120.500 -0.075 0.000 2.531 254 R HA 0.674 5.014 4.340 -0.000 0.000 0.273 254 R C 0.300 176.533 176.300 -0.112 0.000 1.070 254 R CA -0.363 55.568 56.100 -0.281 0.000 1.112 254 R CB 0.707 30.719 30.300 -0.481 0.000 1.049 254 R HN 0.240 nan 8.270 nan 0.000 0.508 255 L N 2.014 123.181 121.223 -0.094 0.000 2.307 255 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 255 L C -0.474 176.396 176.870 -0.000 0.000 1.023 255 L CA -1.084 53.741 54.840 -0.025 0.000 0.810 255 L CB 1.840 43.902 42.059 0.005 0.000 1.231 255 L HN 0.257 nan 8.230 nan 0.000 0.423 256 V N 4.011 123.956 119.914 0.052 0.000 2.439 256 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 256 V C 0.008 176.187 176.094 0.142 0.000 1.039 256 V CA -0.484 61.909 62.300 0.155 0.000 0.913 256 V CB 1.955 33.909 31.823 0.218 0.000 0.983 256 V HN 0.460 nan 8.190 nan 0.000 0.460 257 V N 3.842 123.779 119.914 0.038 0.000 2.577 257 V HA 0.991 5.111 4.120 -0.000 0.000 0.303 257 V C 0.352 176.262 176.094 -0.307 0.000 1.042 257 V CA 0.011 62.245 62.300 -0.111 0.000 0.872 257 V CB 1.488 33.248 31.823 -0.106 0.000 0.998 257 V HN 1.085 nan 8.190 nan 0.000 0.423 258 G N 2.436 110.838 108.800 -0.663 0.000 2.550 258 G HA2 0.928 4.888 3.960 -0.000 0.000 0.293 258 G HA3 0.928 4.888 3.960 -0.000 0.000 0.293 258 G C -1.511 172.780 174.900 -1.016 0.000 1.402 258 G CA 0.023 44.659 45.100 -0.773 0.000 0.784 258 G HN 1.284 nan 8.290 nan 0.000 0.482 259 A N -0.666 121.808 122.820 -0.576 0.000 2.606 259 A HA 0.916 5.236 4.320 -0.000 0.000 0.293 259 A C 0.139 177.605 177.584 -0.198 0.000 1.082 259 A CA 0.256 52.106 52.037 -0.312 0.000 0.685 259 A CB 1.008 19.928 19.000 -0.134 0.000 1.284 259 A HN 1.993 nan 8.150 nan 0.000 0.408 260 T N -0.966 113.487 114.554 -0.169 0.000 2.816 260 T HA 0.664 5.014 4.350 -0.000 0.000 0.282 260 T C 0.103 174.745 174.700 -0.098 0.000 0.993 260 T CA -0.257 61.767 62.100 -0.127 0.000 0.994 260 T CB 0.483 69.276 68.868 -0.125 0.000 1.025 260 T HN 0.525 nan 8.240 nan 0.000 0.529 261 M N 1.574 121.129 119.600 -0.075 0.000 2.067 261 M HA 0.335 4.815 4.480 -0.000 0.000 0.286 261 M C -0.861 175.411 176.300 -0.046 0.000 0.922 261 M CA -0.405 54.862 55.300 -0.055 0.000 0.937 261 M CB 1.878 34.461 32.600 -0.029 0.000 1.550 261 M HN 0.599 nan 8.290 nan 0.000 0.433 262 K N 3.877 124.245 120.400 -0.053 0.000 2.530 262 K HA 0.428 4.748 4.320 -0.000 0.000 0.230 262 K C -2.704 173.863 176.600 -0.056 0.000 1.002 262 K CA -1.698 54.558 56.287 -0.050 0.000 1.014 262 K CB 1.139 33.607 32.500 -0.054 0.000 1.286 262 K HN 0.190 nan 8.250 nan 0.000 0.480 263 P HA 0.003 nan 4.420 nan 0.000 0.268 263 P C 0.804 178.061 177.300 -0.071 0.000 1.204 263 P CA 0.569 63.634 63.100 -0.058 0.000 0.768 263 P CB 0.871 32.546 31.700 -0.042 0.000 0.842 264 G N 1.446 110.173 108.800 -0.121 0.000 2.179 264 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 264 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 264 G C 0.011 174.870 174.900 -0.068 0.000 0.977 264 G CA -0.012 45.032 45.100 -0.095 0.000 0.641 264 G HN 0.632 nan 8.290 nan 0.000 0.533 265 D N -0.595 119.740 120.400 -0.108 0.000 2.317 265 D HA 0.444 5.084 4.640 -0.000 0.000 0.234 265 D C 0.625 176.891 176.300 -0.058 0.000 1.112 265 D CA -0.776 53.215 54.000 -0.015 0.000 0.840 265 D CB 0.414 41.206 40.800 -0.013 0.000 1.078 265 D HN 0.261 nan 8.370 nan 0.000 0.486 266 W N 2.143 123.458 121.300 0.026 0.000 3.278 266 W HA 0.072 4.732 4.660 -0.000 0.000 0.308 266 W C 1.083 177.651 176.519 0.081 0.000 1.253 266 W CA -0.347 57.026 57.345 0.047 0.000 1.759 266 W CB 0.042 29.542 29.460 0.067 0.000 1.093 266 W HN 0.292 nan 8.180 nan 0.000 0.648 267 S N 0.211 116.051 115.700 0.233 0.000 2.565 267 S HA 0.172 4.642 4.470 -0.000 0.000 0.276 267 S C 0.485 175.173 174.600 0.147 0.000 1.326 267 S CA -0.303 58.003 58.200 0.176 0.000 1.045 267 S CB 1.383 64.653 63.200 0.118 0.000 0.918 267 S HN 0.341 nan 8.310 nan 0.000 0.505 268 E N 0.644 120.937 120.200 0.156 0.000 2.548 268 E HA 0.147 4.497 4.350 -0.000 0.000 0.206 268 E C -0.209 176.470 176.600 0.133 0.000 1.005 268 E CA -0.114 56.381 56.400 0.158 0.000 0.951 268 E CB 0.792 30.612 29.700 0.201 0.000 1.035 268 E HN 0.876 nan 8.360 nan 0.000 0.470 269 T N -0.889 113.727 114.554 0.102 0.000 2.893 269 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 269 T C -2.854 171.869 174.700 0.037 0.000 1.028 269 T CA -2.467 59.686 62.100 0.088 0.000 0.995 269 T CB 2.161 71.081 68.868 0.087 0.000 1.051 269 T HN -0.253 nan 8.240 nan 0.000 0.470 270 P HA 0.326 nan 4.420 nan 0.000 0.278 270 P C -0.919 176.325 177.300 -0.093 0.000 1.238 270 P CA -0.179 62.874 63.100 -0.078 0.000 0.794 270 P CB 0.636 32.242 31.700 -0.158 0.000 0.955 271 D N 1.150 121.486 120.400 -0.106 0.000 2.440 271 D HA 0.113 4.753 4.640 -0.000 0.000 0.258 271 D C 1.189 177.397 176.300 -0.153 0.000 1.092 271 D CA -0.832 53.108 54.000 -0.100 0.000 1.016 271 D CB 0.390 41.153 40.800 -0.062 0.000 1.141 271 D HN 0.202 nan 8.370 nan 0.000 0.552 272 L N 0.071 121.219 121.223 -0.126 0.000 2.056 272 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 272 L C 2.145 178.929 176.870 -0.143 0.000 1.078 272 L CA 2.077 56.830 54.840 -0.145 0.000 0.749 272 L CB -0.710 41.295 42.059 -0.090 0.000 0.901 272 L HN 0.625 nan 8.230 nan 0.000 0.433 273 G N -0.973 107.763 108.800 -0.108 0.000 2.422 273 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 273 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 273 G C 1.446 176.275 174.900 -0.119 0.000 1.146 273 G CA 0.591 45.633 45.100 -0.097 0.000 0.769 273 G HN 0.564 nan 8.290 nan 0.000 0.547 274 G N 0.903 109.622 108.800 -0.136 0.000 2.421 274 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 274 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 274 G C 1.797 176.576 174.900 -0.202 0.000 1.171 274 G CA 0.709 45.716 45.100 -0.156 0.000 0.775 274 G HN 0.413 nan 8.290 nan 0.000 0.543 275 L N 0.096 121.158 121.223 -0.268 0.000 2.093 275 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 275 L C 2.744 179.476 176.870 -0.230 0.000 1.085 275 L CA 1.241 55.875 54.840 -0.343 0.000 0.755 275 L CB -0.394 41.287 42.059 -0.631 0.000 0.904 275 L HN 0.344 nan 8.230 nan 0.000 0.435 276 E N 0.325 120.417 120.200 -0.181 0.000 2.085 276 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 276 E C 2.283 178.818 176.600 -0.107 0.000 0.994 276 E CA 1.842 58.170 56.400 -0.119 0.000 0.801 276 E CB 0.058 29.701 29.700 -0.095 0.000 0.743 276 E HN 0.495 nan 8.360 nan 0.000 0.453 277 S N -0.508 115.121 115.700 -0.118 0.000 2.406 277 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 277 S C 2.072 176.597 174.600 -0.126 0.000 1.020 277 S CA 0.991 59.125 58.200 -0.110 0.000 0.965 277 S CB -0.128 63.010 63.200 -0.105 0.000 0.798 277 S HN 0.147 nan 8.310 nan 0.000 0.488 278 V N 2.124 121.947 119.914 -0.152 0.000 2.358 278 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 278 V C 2.657 178.672 176.094 -0.132 0.000 1.047 278 V CA 2.184 64.381 62.300 -0.172 0.000 1.035 278 V CB -0.740 30.955 31.823 -0.213 0.000 0.658 278 V HN 0.504 nan 8.190 nan 0.000 0.452 279 M N -0.416 119.123 119.600 -0.102 0.000 2.117 279 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 279 M C 2.332 178.596 176.300 -0.059 0.000 1.065 279 M CA 1.967 57.231 55.300 -0.060 0.000 1.114 279 M CB -0.502 32.077 32.600 -0.035 0.000 1.361 279 M HN 0.212 nan 8.290 nan 0.000 0.408 280 K N 0.724 121.082 120.400 -0.070 0.000 2.025 280 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 280 K C 2.071 178.625 176.600 -0.078 0.000 1.049 280 K CA 1.580 57.829 56.287 -0.064 0.000 0.933 280 K CB 0.004 32.465 32.500 -0.066 0.000 0.714 280 K HN -0.062 nan 8.250 nan 0.000 0.438 281 K N 0.737 121.078 120.400 -0.098 0.000 2.057 281 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 281 K C 1.740 178.280 176.600 -0.101 0.000 1.049 281 K CA 1.627 57.845 56.287 -0.114 0.000 0.931 281 K CB -0.437 31.985 32.500 -0.130 0.000 0.714 281 K HN 0.256 nan 8.250 nan 0.000 0.440 282 A N 0.674 123.441 122.820 -0.088 0.000 1.933 282 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 282 A C 1.935 179.506 177.584 -0.021 0.000 1.175 282 A CA 1.765 53.767 52.037 -0.058 0.000 0.628 282 A CB -0.424 18.541 19.000 -0.059 0.000 0.814 282 A HN 0.370 nan 8.150 nan 0.000 0.444 283 K N -0.446 119.940 120.400 -0.024 0.000 2.209 283 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 283 K C 2.111 178.712 176.600 0.000 0.000 1.048 283 K CA 1.652 57.937 56.287 -0.002 0.000 0.940 283 K CB -0.297 32.199 32.500 -0.007 0.000 0.729 283 K HN 0.742 nan 8.250 nan 0.000 0.451 284 T N -1.312 113.216 114.554 -0.045 0.000 2.995 284 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 284 T C 1.774 176.476 174.700 0.003 0.000 1.091 284 T CA 0.870 62.923 62.100 -0.078 0.000 1.128 284 T CB -0.040 68.686 68.868 -0.237 0.000 0.891 284 T HN 0.073 nan 8.240 nan 0.000 0.492 285 M N -0.378 119.249 119.600 0.045 0.000 2.466 285 M HA 0.419 4.899 4.480 -0.000 0.000 0.265 285 M C 0.200 176.604 176.300 0.173 0.000 1.122 285 M CA 0.424 55.833 55.300 0.182 0.000 1.157 285 M CB 0.515 33.196 32.600 0.135 0.000 1.352 285 M HN 0.189 nan 8.290 nan 0.000 0.464 286 L N 0.361 121.655 121.223 0.117 0.000 2.492 286 L HA 0.362 4.702 4.340 -0.000 0.000 0.259 286 L C -2.408 174.521 176.870 0.098 0.000 1.229 286 L CA -1.351 53.561 54.840 0.120 0.000 0.903 286 L CB 1.082 43.206 42.059 0.109 0.000 1.114 286 L HN -0.194 nan 8.230 nan 0.000 0.494 287 P HA -0.125 nan 4.420 nan 0.000 0.218 287 P C 1.388 178.736 177.300 0.081 0.000 1.148 287 P CA 1.608 64.758 63.100 0.084 0.000 0.822 287 P CB 0.290 32.043 31.700 0.088 0.000 0.784 288 A N -0.824 122.059 122.820 0.105 0.000 2.178 288 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 288 A C 2.091 179.695 177.584 0.034 0.000 1.157 288 A CA 0.795 52.875 52.037 0.072 0.000 0.689 288 A CB -1.629 17.402 19.000 0.052 0.000 0.787 288 A HN 0.204 nan 8.150 nan 0.000 0.465 289 I N 0.282 120.875 120.570 0.038 0.000 2.614 289 I HA -0.314 3.856 4.170 -0.000 0.000 0.258 289 I C 2.690 178.824 176.117 0.028 0.000 1.189 289 I CA 1.614 62.931 61.300 0.028 0.000 1.462 289 I CB -0.206 37.811 38.000 0.027 0.000 1.092 289 I HN 0.713 nan 8.210 nan 0.000 0.442 290 Q N 0.176 119.994 119.800 0.030 0.000 2.234 290 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 290 Q C 0.991 177.008 176.000 0.030 0.000 0.980 290 Q CA 1.734 57.554 55.803 0.028 0.000 0.869 290 Q CB -0.398 28.356 28.738 0.027 0.000 0.912 290 Q HN 0.467 nan 8.270 nan 0.000 0.436 291 N N -0.208 118.509 118.700 0.029 0.000 2.336 291 N HA 0.184 4.924 4.740 -0.000 0.000 0.189 291 N C -0.251 175.278 175.510 0.032 0.000 1.113 291 N CA 0.310 53.377 53.050 0.028 0.000 0.858 291 N CB 0.301 38.803 38.487 0.024 0.000 0.970 291 N HN 0.355 nan 8.380 nan 0.000 0.471 292 M N 0.708 120.331 119.600 0.038 0.000 2.277 292 M HA 0.168 4.648 4.480 -0.000 0.000 0.350 292 M C 0.580 176.923 176.300 0.072 0.000 1.180 292 M CA -0.407 54.927 55.300 0.057 0.000 1.103 292 M CB 1.786 34.420 32.600 0.055 0.000 1.577 292 M HN -0.196 nan 8.290 nan 0.000 0.459 293 K N 2.546 123.011 120.400 0.109 0.000 2.416 293 K HA 0.216 4.536 4.320 -0.000 0.000 0.283 293 K C -1.057 175.623 176.600 0.132 0.000 1.037 293 K CA -0.276 56.087 56.287 0.126 0.000 0.995 293 K CB 0.551 33.148 32.500 0.161 0.000 0.938 293 K HN 0.503 nan 8.250 nan 0.000 0.475 294 V N 4.736 124.682 119.914 0.053 0.000 2.637 294 V HA -0.046 4.074 4.120 -0.000 0.000 0.296 294 V C 0.883 176.947 176.094 -0.051 0.000 1.046 294 V CA 0.098 62.370 62.300 -0.047 0.000 1.066 294 V CB 1.242 32.988 31.823 -0.129 0.000 0.968 294 V HN 0.978 nan 8.190 nan 0.000 0.483 295 D N 3.619 123.937 120.400 -0.136 0.000 2.844 295 D HA 0.154 4.794 4.640 -0.000 0.000 0.271 295 D C 0.736 176.938 176.300 -0.165 0.000 1.386 295 D CA 0.670 54.602 54.000 -0.112 0.000 1.053 295 D CB 0.642 41.233 40.800 -0.348 0.000 1.107 295 D HN 0.401 nan 8.370 nan 0.000 0.395 296 R N -0.728 119.678 120.500 -0.157 0.000 2.808 296 R HA 0.413 4.753 4.340 -0.000 0.000 0.272 296 R C -1.337 174.977 176.300 0.023 0.000 0.995 296 R CA -0.665 55.400 56.100 -0.059 0.000 0.917 296 R CB 1.422 31.795 30.300 0.122 0.000 1.217 296 R HN 0.127 nan 8.270 nan 0.000 0.471 297 F N 0.752 120.840 119.950 0.230 0.000 2.532 297 F HA 0.584 5.111 4.527 -0.000 0.000 0.321 297 F C -0.220 175.761 175.800 0.302 0.000 1.089 297 F CA -0.974 57.084 58.000 0.096 0.000 0.926 297 F CB 1.343 40.354 39.000 0.018 0.000 1.168 297 F HN 0.586 nan 8.300 nan 0.000 0.459 298 W N 1.050 122.451 121.300 0.168 0.000 2.895 298 W HA 0.871 5.531 4.660 -0.000 0.000 0.377 298 W C -1.982 174.566 176.519 0.048 0.000 1.191 298 W CA -1.574 55.821 57.345 0.082 0.000 1.179 298 W CB 0.971 30.459 29.460 0.046 0.000 1.469 298 W HN 0.746 nan 8.180 nan 0.000 0.577 299 A N 0.555 123.544 122.820 0.281 0.000 2.602 299 A HA 0.978 5.298 4.320 -0.000 0.000 0.290 299 A C -0.701 177.023 177.584 0.233 0.000 1.114 299 A CA -0.353 51.770 52.037 0.143 0.000 0.683 299 A CB 1.197 20.228 19.000 0.051 0.000 1.281 299 A HN 2.020 nan 8.150 nan 0.000 0.416 300 G N -0.880 108.009 108.800 0.149 0.000 2.660 300 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 300 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 300 G C -1.708 173.219 174.900 0.046 0.000 1.432 300 G CA -0.684 44.498 45.100 0.137 0.000 0.807 300 G HN 0.789 nan 8.290 nan 0.000 0.485 301 L N 1.356 122.592 121.223 0.022 0.000 2.276 301 L HA 0.468 4.808 4.340 -0.000 0.000 0.286 301 L C 0.539 177.326 176.870 -0.137 0.000 1.024 301 L CA -0.756 54.019 54.840 -0.108 0.000 0.826 301 L CB 1.293 43.223 42.059 -0.215 0.000 1.211 301 L HN 0.356 nan 8.230 nan 0.000 0.422 302 R N 4.324 124.727 120.500 -0.162 0.000 2.489 302 R HA 0.161 4.501 4.340 -0.000 0.000 0.287 302 R C -2.185 174.087 176.300 -0.047 0.000 1.053 302 R CA -1.428 54.566 56.100 -0.176 0.000 1.036 302 R CB 0.292 30.298 30.300 -0.490 0.000 0.966 302 R HN 0.322 nan 8.270 nan 0.000 0.432 303 P HA 0.074 nan 4.420 nan 0.000 0.266 303 P C -0.275 177.217 177.300 0.320 0.000 1.586 303 P CA -0.259 62.926 63.100 0.142 0.000 1.088 303 P CB 0.834 32.621 31.700 0.146 0.000 1.584 304 G N 3.064 112.013 108.800 0.248 0.000 2.364 304 G HA2 0.407 4.367 3.960 -0.000 0.000 0.267 304 G HA3 0.407 4.367 3.960 -0.000 0.000 0.267 304 G C 0.364 175.205 174.900 -0.099 0.000 1.233 304 G CA -0.060 45.070 45.100 0.050 0.000 0.885 304 G HN 0.457 nan 8.290 nan 0.000 0.490 305 T N -0.295 114.114 114.554 -0.242 0.000 2.923 305 T HA 0.355 4.705 4.350 -0.000 0.000 0.281 305 T C 1.445 175.957 174.700 -0.313 0.000 0.995 305 T CA -0.745 61.144 62.100 -0.351 0.000 0.985 305 T CB 1.897 70.489 68.868 -0.460 0.000 1.114 305 T HN 0.419 nan 8.240 nan 0.000 0.548 306 K N 0.222 120.464 120.400 -0.263 0.000 2.063 306 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 306 K C 0.983 177.454 176.600 -0.215 0.000 1.048 306 K CA 2.182 58.345 56.287 -0.206 0.000 0.928 306 K CB -0.292 32.117 32.500 -0.152 0.000 0.713 306 K HN 0.825 nan 8.250 nan 0.000 0.442 307 D N -2.471 117.785 120.400 -0.240 0.000 2.431 307 D HA 0.128 4.768 4.640 -0.000 0.000 0.213 307 D C 0.839 176.951 176.300 -0.313 0.000 1.130 307 D CA 0.481 54.336 54.000 -0.242 0.000 0.834 307 D CB 0.607 41.291 40.800 -0.193 0.000 0.985 307 D HN 0.315 nan 8.370 nan 0.000 0.504 308 G N -0.118 108.461 108.800 -0.369 0.000 2.162 308 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 308 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 308 G C 0.110 174.822 174.900 -0.313 0.000 0.976 308 G CA 0.395 45.242 45.100 -0.421 0.000 0.655 308 G HN 0.450 nan 8.290 nan 0.000 0.533 309 K N 0.894 121.099 120.400 -0.325 0.000 2.208 309 K HA 0.675 4.995 4.320 -0.000 0.000 0.247 309 K C -2.209 174.231 176.600 -0.265 0.000 0.953 309 K CA -2.116 54.039 56.287 -0.220 0.000 0.837 309 K CB 2.161 34.511 32.500 -0.250 0.000 1.131 309 K HN 0.044 nan 8.250 nan 0.000 0.431 310 P HA 0.082 nan 4.420 nan 0.000 0.274 310 P C -1.072 176.049 177.300 -0.298 0.000 1.246 310 P CA -0.198 62.715 63.100 -0.312 0.000 0.795 310 P CB 0.327 31.718 31.700 -0.516 0.000 1.006 311 Y N 0.648 121.000 120.300 0.088 0.000 2.385 311 Y HA 0.463 5.013 4.550 -0.000 0.000 0.341 311 Y C 0.569 176.590 175.900 0.203 0.000 0.965 311 Y CA -0.393 57.820 58.100 0.187 0.000 1.180 311 Y CB 0.502 39.110 38.460 0.246 0.000 1.139 311 Y HN 0.025 nan 8.280 nan 0.000 0.502 312 I N 3.844 124.599 120.570 0.308 0.000 2.493 312 I HA 0.724 4.894 4.170 -0.000 0.000 0.279 312 I C 0.213 176.496 176.117 0.276 0.000 1.045 312 I CA -0.307 61.126 61.300 0.222 0.000 1.106 312 I CB 1.325 39.315 38.000 -0.016 0.000 1.216 312 I HN 0.788 nan 8.210 nan 0.000 0.459 313 G N 4.685 113.667 108.800 0.302 0.000 2.317 313 G HA2 0.308 4.268 3.960 -0.000 0.000 0.293 313 G HA3 0.308 4.268 3.960 -0.000 0.000 0.293 313 G C -1.525 173.556 174.900 0.300 0.000 1.287 313 G CA -1.104 44.162 45.100 0.277 0.000 0.850 313 G HN 0.385 nan 8.290 nan 0.000 0.515 314 R N 0.104 120.758 120.500 0.257 0.000 2.459 314 R HA 0.356 4.696 4.340 -0.000 0.000 0.281 314 R C 0.116 176.619 176.300 0.339 0.000 1.050 314 R CA -0.842 55.413 56.100 0.259 0.000 1.055 314 R CB 0.741 31.155 30.300 0.191 0.000 1.045 314 R HN 0.602 nan 8.270 nan 0.000 0.495 315 H N 4.159 123.404 119.070 0.293 0.000 3.125 315 H HA -0.015 4.541 4.556 -0.000 0.000 0.310 315 H C -1.620 173.805 175.328 0.162 0.000 0.980 315 H CA -1.236 54.989 56.048 0.295 0.000 1.422 315 H CB 1.095 31.011 29.762 0.257 0.000 1.432 315 H HN 0.365 nan 8.280 nan 0.000 0.577 316 P HA -0.113 nan 4.420 nan 0.000 0.221 316 P C 0.500 177.933 177.300 0.222 0.000 1.145 316 P CA 1.159 64.345 63.100 0.143 0.000 0.795 316 P CB 0.447 32.168 31.700 0.034 0.000 0.775 317 E N -1.297 119.165 120.200 0.437 0.000 2.501 317 E HA 0.130 4.480 4.350 -0.000 0.000 0.201 317 E C -0.091 176.584 176.600 0.125 0.000 1.016 317 E CA 0.281 56.837 56.400 0.260 0.000 0.920 317 E CB 0.273 30.129 29.700 0.260 0.000 1.023 317 E HN 0.168 nan 8.360 nan 0.000 0.474 318 D N 0.262 120.740 120.400 0.130 0.000 2.296 318 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 318 D C 0.580 176.892 176.300 0.019 0.000 1.324 318 D CA 0.026 54.011 54.000 -0.024 0.000 0.940 318 D CB 0.734 41.399 40.800 -0.226 0.000 1.492 318 D HN -0.112 nan 8.370 nan 0.000 0.531 319 S N 2.483 118.196 115.700 0.022 0.000 2.547 319 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 319 S C 1.509 176.091 174.600 -0.031 0.000 0.980 319 S CA 0.354 58.577 58.200 0.038 0.000 0.941 319 S CB -0.003 63.227 63.200 0.049 0.000 0.763 319 S HN 0.440 nan 8.310 nan 0.000 0.532 320 R N 0.182 120.597 120.500 -0.142 0.000 2.236 320 R HA 0.326 4.666 4.340 -0.000 0.000 0.208 320 R C 0.068 176.269 176.300 -0.166 0.000 1.036 320 R CA 0.545 56.458 56.100 -0.313 0.000 1.001 320 R CB -0.156 29.958 30.300 -0.309 0.000 0.896 320 R HN 0.453 nan 8.270 nan 0.000 0.464 321 I N 1.532 122.031 120.570 -0.119 0.000 2.404 321 I HA 0.264 4.434 4.170 -0.000 0.000 0.293 321 I C -0.899 175.123 176.117 -0.158 0.000 0.992 321 I CA -0.822 60.363 61.300 -0.191 0.000 1.149 321 I CB 1.601 39.454 38.000 -0.244 0.000 1.315 321 I HN -0.148 nan 8.210 nan 0.000 0.446 322 L N 6.242 127.292 121.223 -0.289 0.000 2.371 322 L HA 0.611 4.951 4.340 -0.000 0.000 0.262 322 L C -1.059 175.559 176.870 -0.421 0.000 1.006 322 L CA -0.288 54.458 54.840 -0.157 0.000 0.818 322 L CB 1.749 43.819 42.059 0.017 0.000 1.354 322 L HN 0.268 nan 8.230 nan 0.000 0.415 323 F N 0.490 120.472 119.950 0.055 0.000 2.563 323 F HA 0.804 5.331 4.527 -0.000 0.000 0.316 323 F C 0.007 175.917 175.800 0.182 0.000 1.076 323 F CA -0.789 57.254 58.000 0.072 0.000 0.921 323 F CB 2.257 41.296 39.000 0.066 0.000 1.209 323 F HN 0.398 nan 8.300 nan 0.000 0.462 324 A N 2.230 125.273 122.820 0.371 0.000 3.007 324 A HA 0.843 5.163 4.320 -0.000 0.000 0.314 324 A C -1.151 176.633 177.584 0.333 0.000 1.153 324 A CA -0.177 52.049 52.037 0.315 0.000 0.780 324 A CB 0.295 19.445 19.000 0.248 0.000 1.258 324 A HN 1.183 nan 8.150 nan 0.000 0.460 325 A N -0.065 122.942 122.820 0.311 0.000 2.604 325 A HA 0.841 5.161 4.320 -0.000 0.000 0.295 325 A C 0.487 178.243 177.584 0.286 0.000 1.067 325 A CA -0.029 52.189 52.037 0.302 0.000 0.683 325 A CB 0.686 19.910 19.000 0.374 0.000 1.281 325 A HN 2.404 nan 8.150 nan 0.000 0.407 326 G N 0.642 109.599 108.800 0.262 0.000 2.145 326 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.176 326 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.176 326 G C -0.352 174.571 174.900 0.038 0.000 1.013 326 G CA 0.202 45.458 45.100 0.260 0.000 0.689 326 G HN 1.307 nan 8.290 nan 0.000 0.506 327 H N -0.264 118.914 119.070 0.181 0.000 2.934 327 H HA 0.461 5.017 4.556 -0.000 0.000 0.273 327 H C 0.944 176.373 175.328 0.168 0.000 1.121 327 H CA -0.325 55.810 56.048 0.146 0.000 1.451 327 H CB 0.652 30.480 29.762 0.110 0.000 1.469 327 H HN 0.206 nan 8.280 nan 0.000 0.476 328 F N 2.877 122.887 119.950 0.101 0.000 2.053 328 F HA 0.006 4.532 4.527 -0.000 0.000 0.292 328 F C 1.306 177.135 175.800 0.048 0.000 1.125 328 F CA 1.413 59.435 58.000 0.037 0.000 1.193 328 F CB 0.349 39.335 39.000 -0.023 0.000 0.996 328 F HN 0.320 nan 8.300 nan 0.000 0.470 329 R N -0.055 120.448 120.500 0.005 0.000 2.596 329 R HA 0.167 4.507 4.340 -0.000 0.000 0.369 329 R C -0.156 176.167 176.300 0.038 0.000 1.042 329 R CA 0.490 56.545 56.100 -0.076 0.000 1.120 329 R CB -0.123 30.144 30.300 -0.055 0.000 1.353 329 R HN 0.373 nan 8.270 nan 0.000 0.564 330 N N -1.776 116.981 118.700 0.094 0.000 2.217 330 N HA 0.019 4.759 4.740 -0.000 0.000 0.239 330 N C 0.980 176.524 175.510 0.057 0.000 1.330 330 N CA -0.040 53.065 53.050 0.092 0.000 0.838 330 N CB 0.286 38.861 38.487 0.146 0.000 1.287 330 N HN 0.053 nan 8.380 nan 0.000 0.498 331 G N 0.732 109.555 108.800 0.039 0.000 2.484 331 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 331 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 331 G C 1.126 175.976 174.900 -0.083 0.000 1.130 331 G CA 0.553 45.587 45.100 -0.109 0.000 0.784 331 G HN 0.193 nan 8.290 nan 0.000 0.543 332 I N 0.706 121.275 120.570 -0.003 0.000 2.193 332 I HA -0.024 4.146 4.170 -0.000 0.000 0.240 332 I C 2.590 178.767 176.117 0.100 0.000 1.084 332 I CA 0.411 61.741 61.300 0.050 0.000 1.365 332 I CB -1.408 36.608 38.000 0.025 0.000 1.064 332 I HN 0.162 nan 8.210 nan 0.000 0.410 333 L N 1.129 122.367 121.223 0.025 0.000 2.021 333 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 333 L C 2.071 178.985 176.870 0.072 0.000 1.074 333 L CA 2.045 56.904 54.840 0.032 0.000 0.760 333 L CB -0.720 41.332 42.059 -0.011 0.000 0.889 333 L HN 0.194 nan 8.230 nan 0.000 0.433 334 L N -0.964 120.238 121.223 -0.035 0.000 2.592 334 L HA 0.140 4.480 4.340 -0.000 0.000 0.227 334 L C 2.417 179.176 176.870 -0.185 0.000 1.127 334 L CA 0.364 55.111 54.840 -0.155 0.000 0.884 334 L CB -0.667 41.344 42.059 -0.080 0.000 1.065 334 L HN 0.364 nan 8.230 nan 0.000 0.457 335 A N 1.555 124.317 122.820 -0.097 0.000 1.883 335 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 335 A C -0.154 177.383 177.584 -0.079 0.000 1.186 335 A CA 1.631 53.615 52.037 -0.087 0.000 0.624 335 A CB -1.600 17.414 19.000 0.023 0.000 0.822 335 A HN 0.268 nan 8.150 nan 0.000 0.444 336 P HA -0.083 nan 4.420 nan 0.000 0.215 336 P C 1.712 178.861 177.300 -0.252 0.000 1.157 336 P CA 1.953 65.010 63.100 -0.072 0.000 0.863 336 P CB -0.173 31.392 31.700 -0.226 0.000 0.787 337 A N -0.908 121.683 122.820 -0.383 0.000 1.930 337 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 337 A C 2.239 179.756 177.584 -0.113 0.000 1.175 337 A CA 2.295 54.047 52.037 -0.475 0.000 0.627 337 A CB -1.901 16.422 19.000 -1.127 0.000 0.815 337 A HN 0.155 nan 8.150 nan 0.000 0.443 338 T N -0.235 114.301 114.554 -0.030 0.000 2.708 338 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 338 T C 2.008 176.747 174.700 0.066 0.000 1.037 338 T CA 1.470 63.654 62.100 0.141 0.000 1.146 338 T CB -0.685 68.249 68.868 0.110 0.000 0.865 338 T HN 0.576 nan 8.240 nan 0.000 0.435 339 G N 1.072 109.868 108.800 -0.006 0.000 2.440 339 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.218 339 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.218 339 G C 1.798 176.634 174.900 -0.107 0.000 1.154 339 G CA 0.975 46.103 45.100 0.047 0.000 0.767 339 G HN 0.586 nan 8.290 nan 0.000 0.552 340 A N 0.191 122.785 122.820 -0.377 0.000 1.897 340 A HA 0.159 4.479 4.320 -0.000 0.000 0.215 340 A C 2.329 179.886 177.584 -0.044 0.000 1.181 340 A CA 1.564 53.376 52.037 -0.375 0.000 0.620 340 A CB -0.391 18.370 19.000 -0.398 0.000 0.821 340 A HN 0.415 nan 8.150 nan 0.000 0.443 341 L N 0.007 121.282 121.223 0.086 0.000 2.017 341 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 341 L C 2.116 179.065 176.870 0.132 0.000 1.073 341 L CA 1.666 56.618 54.840 0.186 0.000 0.745 341 L CB -0.414 41.826 42.059 0.301 0.000 0.894 341 L HN 0.332 nan 8.230 nan 0.000 0.432 342 I N -1.011 119.625 120.570 0.110 0.000 2.226 342 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 342 I C 2.683 178.838 176.117 0.064 0.000 1.100 342 I CA 1.650 63.007 61.300 0.096 0.000 1.374 342 I CB -1.367 36.687 38.000 0.091 0.000 1.057 342 I HN 0.385 nan 8.210 nan 0.000 0.413 343 S N 0.642 116.370 115.700 0.047 0.000 2.368 343 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 343 S C 1.643 176.256 174.600 0.022 0.000 1.030 343 S CA 1.609 59.827 58.200 0.029 0.000 0.999 343 S CB -0.150 63.081 63.200 0.052 0.000 0.844 343 S HN 0.360 nan 8.310 nan 0.000 0.459 344 D N 1.167 121.590 120.400 0.038 0.000 2.144 344 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 344 D C 1.907 178.241 176.300 0.056 0.000 0.984 344 D CA 0.845 54.873 54.000 0.048 0.000 0.834 344 D CB -0.335 40.508 40.800 0.072 0.000 0.955 344 D HN 0.395 nan 8.370 nan 0.000 0.465 345 L N 0.170 121.438 121.223 0.074 0.000 2.072 345 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 345 L C 2.465 179.383 176.870 0.080 0.000 1.079 345 L CA 0.544 55.437 54.840 0.089 0.000 0.752 345 L CB -0.189 41.940 42.059 0.116 0.000 0.906 345 L HN -0.005 nan 8.230 nan 0.000 0.436 346 I N -0.577 120.014 120.570 0.035 0.000 2.286 346 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 346 I C 2.049 178.117 176.117 -0.081 0.000 1.115 346 I CA 1.061 62.319 61.300 -0.071 0.000 1.392 346 I CB -0.090 37.772 38.000 -0.229 0.000 1.065 346 I HN 0.290 nan 8.210 nan 0.000 0.418 347 M N 0.348 119.927 119.600 -0.035 0.000 2.628 347 M HA 0.029 4.509 4.480 -0.000 0.000 0.232 347 M C 0.309 176.623 176.300 0.023 0.000 1.128 347 M CA 0.434 55.726 55.300 -0.014 0.000 1.040 347 M CB -1.268 31.328 32.600 -0.007 0.000 1.608 347 M HN 0.248 nan 8.290 nan 0.000 0.507 348 N N 1.355 120.082 118.700 0.046 0.000 2.725 348 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 348 N C -0.419 175.116 175.510 0.042 0.000 1.103 348 N CA 0.802 53.885 53.050 0.055 0.000 0.707 348 N CB -1.254 37.269 38.487 0.059 0.000 1.043 348 N HN 0.505 nan 8.380 nan 0.000 0.553 349 K N 0.638 121.061 120.400 0.039 0.000 2.126 349 K HA 0.259 4.579 4.320 -0.000 0.000 0.257 349 K C 0.499 177.120 176.600 0.035 0.000 1.007 349 K CA -0.487 55.820 56.287 0.034 0.000 0.928 349 K CB 0.789 33.309 32.500 0.033 0.000 1.013 349 K HN 0.009 nan 8.250 nan 0.000 0.473 350 E N 1.301 121.515 120.200 0.023 0.000 2.360 350 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 350 E C -0.840 175.769 176.600 0.015 0.000 1.022 350 E CA -0.253 56.156 56.400 0.014 0.000 0.887 350 E CB 0.844 30.543 29.700 -0.003 0.000 0.990 350 E HN 0.372 nan 8.360 nan 0.000 0.426 351 V N 1.143 121.066 119.914 0.016 0.000 3.074 351 V HA 0.483 4.603 4.120 -0.000 0.000 0.314 351 V C -0.067 175.994 176.094 -0.056 0.000 1.117 351 V CA -1.312 61.002 62.300 0.024 0.000 1.014 351 V CB 1.829 33.713 31.823 0.102 0.000 1.057 351 V HN 0.727 nan 8.190 nan 0.000 0.438 352 N N 2.009 120.620 118.700 -0.148 0.000 2.414 352 N HA 0.015 4.755 4.740 -0.000 0.000 0.268 352 N C 0.930 176.309 175.510 -0.218 0.000 1.286 352 N CA -0.080 52.739 53.050 -0.384 0.000 0.896 352 N CB 0.679 38.538 38.487 -1.047 0.000 1.093 352 N HN 0.736 nan 8.380 nan 0.000 0.480 353 Q N 2.076 121.764 119.800 -0.186 0.000 2.245 353 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 353 Q C 0.634 176.591 176.000 -0.072 0.000 0.955 353 Q CA 0.979 56.729 55.803 -0.088 0.000 0.870 353 Q CB 0.103 28.792 28.738 -0.081 0.000 0.945 353 Q HN 0.736 nan 8.270 nan 0.000 0.461 354 D N -0.426 119.877 120.400 -0.162 0.000 2.117 354 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 354 D C 1.663 177.934 176.300 -0.047 0.000 0.987 354 D CA 0.796 54.727 54.000 -0.116 0.000 0.829 354 D CB -0.060 40.633 40.800 -0.178 0.000 0.961 354 D HN 0.330 nan 8.370 nan 0.000 0.460 355 W N 0.920 122.134 121.300 -0.143 0.000 2.381 355 W HA -0.009 4.651 4.660 -0.000 0.000 0.301 355 W C 2.276 178.716 176.519 -0.132 0.000 1.205 355 W CA -0.266 56.953 57.345 -0.209 0.000 1.285 355 W CB -1.428 28.012 29.460 -0.033 0.000 1.133 355 W HN 0.010 nan 8.180 nan 0.000 0.521 356 L N -0.074 121.261 121.223 0.186 0.000 2.042 356 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 356 L C 2.700 179.649 176.870 0.131 0.000 1.076 356 L CA 2.259 57.199 54.840 0.166 0.000 0.749 356 L CB -1.288 40.849 42.059 0.130 0.000 0.893 356 L HN 0.136 nan 8.230 nan 0.000 0.432 357 H N -1.174 117.872 119.070 -0.040 0.000 2.326 357 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 357 H C 2.006 177.246 175.328 -0.147 0.000 1.081 357 H CA 1.077 57.082 56.048 -0.071 0.000 1.334 357 H CB 0.319 30.025 29.762 -0.093 0.000 1.385 357 H HN 0.445 nan 8.280 nan 0.000 0.504 358 A N 0.570 123.095 122.820 -0.492 0.000 1.940 358 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 358 A C 1.701 178.897 177.584 -0.645 0.000 1.176 358 A CA 1.395 52.896 52.037 -0.894 0.000 0.631 358 A CB -0.874 17.200 19.000 -1.544 0.000 0.814 358 A HN 0.485 nan 8.150 nan 0.000 0.446 359 F N 0.208 120.098 119.950 -0.099 0.000 2.639 359 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 359 F C 1.133 176.985 175.800 0.088 0.000 1.097 359 F CA -0.608 57.386 58.000 -0.010 0.000 1.294 359 F CB 0.154 39.113 39.000 -0.067 0.000 1.027 359 F HN 0.172 nan 8.300 nan 0.000 0.550 360 R N 0.044 120.658 120.500 0.189 0.000 2.784 360 R HA 0.109 4.449 4.340 -0.000 0.000 0.266 360 R C 0.627 177.090 176.300 0.271 0.000 1.044 360 R CA -0.298 55.933 56.100 0.218 0.000 1.151 360 R CB 0.531 30.933 30.300 0.170 0.000 1.037 360 R HN 0.068 nan 8.270 nan 0.000 0.478 361 I N 0.372 121.071 120.570 0.215 0.000 2.353 361 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 361 I C 0.674 176.774 176.117 -0.029 0.000 1.119 361 I CA 1.353 62.707 61.300 0.091 0.000 1.417 361 I CB -0.500 37.505 38.000 0.008 0.000 1.078 361 I HN 0.710 nan 8.210 nan 0.000 0.421 362 D N 1.816 122.226 120.400 0.017 0.000 2.524 362 D HA 0.148 4.788 4.640 -0.000 0.000 0.222 362 D C -0.212 176.108 176.300 0.033 0.000 1.142 362 D CA -0.222 53.772 54.000 -0.010 0.000 0.973 362 D CB 0.044 40.840 40.800 -0.007 0.000 1.025 362 D HN 0.057 nan 8.370 nan 0.000 0.519 363 R N 3.625 124.147 120.500 0.037 0.000 2.369 363 R HA 0.294 4.634 4.340 -0.000 0.000 0.310 363 R C 0.407 176.712 176.300 0.008 0.000 1.141 363 R CA -0.547 55.578 56.100 0.040 0.000 1.116 363 R CB 1.236 31.573 30.300 0.062 0.000 1.135 363 R HN 0.164 nan 8.270 nan 0.000 0.529 364 K N 0.000 120.405 120.400 0.008 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 364 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543