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 2rhl_1_B DATA FIRST_RESID 12 DATA SEQUENCE ASIKVIGVGG GGNNAVNRMI ENEVQGVEYI AVNTDAQALN LSKAEVKMQI DATA SEQUENCE GAKLTRGLGA GANPEVGKKA AEESKEQIEE ALKGADMVFV TAGMGGGTGT DATA SEQUENCE GAAPVIAQIA KDLGALTVGV VTRPFTFEGR KRQLQAAGGI SAMKEAVDTL DATA SEQUENCE IVIPNDRILE IVDKNTPMLE AFREADNVLR QGVQGISDLI ATPGLINLDF DATA SEQUENCE ADVKTIMSNK GSALMGIGIA TGENRAAEAA KKAISSPLLE AAIDGAQGVL DATA SEQUENCE MNITGGTNLS LYEVQEAADI VASASDQDVN MIFGSVINEN LKDEIVVTVI DATA SEQUENCE ATGFLENLYF QGHHH 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.523 177.584 -0.102 0.000 1.274 12 A CA 0.000 51.961 52.037 -0.126 0.000 0.836 12 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 13 S N 1.487 117.102 115.700 -0.142 0.000 2.485 13 S HA 0.630 5.101 4.470 0.002 0.000 0.312 13 S C -0.450 174.115 174.600 -0.057 0.000 1.102 13 S CA -0.186 57.959 58.200 -0.091 0.000 1.066 13 S CB -0.792 62.350 63.200 -0.096 0.000 1.102 13 S HN 0.285 nan 8.310 nan 0.000 0.519 14 I N 4.664 125.223 120.570 -0.019 0.000 2.406 14 I HA 0.444 4.615 4.170 0.002 0.000 0.290 14 I C -0.179 175.946 176.117 0.014 0.000 0.999 14 I CA -0.708 60.618 61.300 0.043 0.000 1.124 14 I CB 1.898 39.968 38.000 0.116 0.000 1.289 14 I HN 0.336 nan 8.210 nan 0.000 0.441 15 K N 4.835 125.265 120.400 0.049 0.000 2.221 15 K HA 0.686 5.007 4.320 0.002 0.000 0.258 15 K C -1.201 175.462 176.600 0.105 0.000 0.944 15 K CA -0.658 55.644 56.287 0.024 0.000 0.823 15 K CB 2.636 35.148 32.500 0.019 0.000 1.113 15 K HN 0.273 nan 8.250 nan 0.000 0.431 16 V N 4.710 124.642 119.914 0.030 0.000 2.350 16 V HA 0.381 4.502 4.120 0.002 0.000 0.285 16 V C -0.705 175.469 176.094 0.135 0.000 1.014 16 V CA -0.747 61.618 62.300 0.108 0.000 0.831 16 V CB 1.176 32.999 31.823 -0.000 0.000 1.000 16 V HN 0.676 nan 8.190 nan 0.000 0.433 17 I N 4.279 124.932 120.570 0.138 0.000 2.354 17 I HA 0.757 4.928 4.170 0.002 0.000 0.286 17 I C 0.670 176.847 176.117 0.100 0.000 1.007 17 I CA -0.070 61.295 61.300 0.109 0.000 1.167 17 I CB 0.971 39.017 38.000 0.077 0.000 1.320 17 I HN 0.672 nan 8.210 nan 0.000 0.458 18 G N 6.803 115.659 108.800 0.093 0.000 2.338 18 G HA2 0.540 4.501 3.960 0.002 0.000 0.298 18 G HA3 0.540 4.501 3.960 0.002 0.000 0.298 18 G C -1.048 173.877 174.900 0.041 0.000 1.140 18 G CA -0.333 44.806 45.100 0.063 0.000 0.860 18 G HN 0.443 nan 8.290 nan 0.000 0.470 19 V N 2.314 122.245 119.914 0.028 0.000 2.483 19 V HA 0.844 4.965 4.120 0.002 0.000 0.297 19 V C 0.792 176.887 176.094 0.002 0.000 1.027 19 V CA 0.463 62.773 62.300 0.016 0.000 0.855 19 V CB 0.487 32.321 31.823 0.017 0.000 0.995 19 V HN 1.724 nan 8.190 nan 0.000 0.424 20 G N 4.043 112.841 108.800 -0.003 0.000 2.828 20 G HA2 0.084 4.045 3.960 0.002 0.000 0.463 20 G HA3 0.084 4.045 3.960 0.002 0.000 0.463 20 G C 0.816 175.701 174.900 -0.024 0.000 1.394 20 G CA 0.056 45.146 45.100 -0.016 0.000 0.862 20 G HN 1.321 nan 8.290 nan 0.000 0.540 21 G N -0.367 108.410 108.800 -0.039 0.000 2.421 21 G HA2 0.213 4.174 3.960 0.002 0.000 0.216 21 G HA3 0.213 4.174 3.960 0.002 0.000 0.216 21 G C 1.962 176.827 174.900 -0.058 0.000 1.171 21 G CA 2.128 47.200 45.100 -0.048 0.000 0.775 21 G HN 1.918 nan 8.290 nan 0.000 0.543 22 G N 0.797 109.548 108.800 -0.083 0.000 2.421 22 G HA2 0.068 4.029 3.960 0.002 0.000 0.216 22 G HA3 0.068 4.029 3.960 0.002 0.000 0.216 22 G C 1.816 176.696 174.900 -0.035 0.000 1.171 22 G CA 1.383 46.433 45.100 -0.084 0.000 0.775 22 G HN 0.606 nan 8.290 nan 0.000 0.543 23 G N 1.192 109.979 108.800 -0.023 0.000 2.476 23 G HA2 -0.301 3.660 3.960 0.002 0.000 0.218 23 G HA3 -0.301 3.660 3.960 0.002 0.000 0.218 23 G C 1.762 176.664 174.900 0.004 0.000 1.164 23 G CA 1.270 46.371 45.100 0.001 0.000 0.768 23 G HN 0.418 nan 8.290 nan 0.000 0.560 24 N N 1.190 119.886 118.700 -0.006 0.000 2.188 24 N HA -0.070 4.672 4.740 0.002 0.000 0.184 24 N C 2.002 177.499 175.510 -0.021 0.000 1.018 24 N CA 0.910 53.955 53.050 -0.009 0.000 0.858 24 N CB -0.444 38.037 38.487 -0.010 0.000 0.989 24 N HN 0.201 nan 8.380 nan 0.000 0.426 25 N N 1.274 119.962 118.700 -0.020 0.000 2.166 25 N HA -0.051 4.691 4.740 0.002 0.000 0.186 25 N C 1.607 177.110 175.510 -0.013 0.000 1.019 25 N CA 1.072 54.113 53.050 -0.015 0.000 0.856 25 N CB -0.385 38.099 38.487 -0.005 0.000 0.993 25 N HN 0.237 nan 8.380 nan 0.000 0.426 26 A N 0.459 123.277 122.820 -0.004 0.000 1.930 26 A HA -0.038 4.283 4.320 0.002 0.000 0.217 26 A C 2.454 180.026 177.584 -0.021 0.000 1.175 26 A CA 1.021 53.058 52.037 0.001 0.000 0.627 26 A CB -0.626 18.383 19.000 0.016 0.000 0.815 26 A HN 0.103 nan 8.150 nan 0.000 0.443 27 V N 0.868 120.765 119.914 -0.027 0.000 2.358 27 V HA -0.232 3.889 4.120 0.002 0.000 0.246 27 V C 2.272 178.233 176.094 -0.221 0.000 1.047 27 V CA 2.082 64.335 62.300 -0.078 0.000 1.035 27 V CB -0.950 30.867 31.823 -0.010 0.000 0.658 27 V HN 0.535 nan 8.190 nan 0.000 0.452 28 N N 0.348 118.960 118.700 -0.146 0.000 2.149 28 N HA -0.197 4.545 4.740 0.002 0.000 0.188 28 N C 1.953 177.382 175.510 -0.135 0.000 1.019 28 N CA 1.405 54.365 53.050 -0.149 0.000 0.857 28 N CB -0.455 37.983 38.487 -0.082 0.000 0.997 28 N HN 0.344 nan 8.380 nan 0.000 0.426 29 R N 0.616 121.063 120.500 -0.088 0.000 2.115 29 R HA 0.152 4.493 4.340 0.002 0.000 0.230 29 R C 2.037 178.293 176.300 -0.072 0.000 1.111 29 R CA 1.013 57.079 56.100 -0.057 0.000 0.976 29 R CB -0.274 30.014 30.300 -0.020 0.000 0.870 29 R HN 0.233 nan 8.270 nan 0.000 0.445 30 M N -0.618 118.920 119.600 -0.104 0.000 2.099 30 M HA -0.101 4.380 4.480 0.002 0.000 0.262 30 M C 2.044 178.254 176.300 -0.149 0.000 1.067 30 M CA 1.699 56.949 55.300 -0.083 0.000 1.124 30 M CB -0.255 32.339 32.600 -0.010 0.000 1.353 30 M HN 0.113 nan 8.290 nan 0.000 0.410 31 I N 0.069 120.424 120.570 -0.359 0.000 2.252 31 I HA -0.256 3.915 4.170 0.002 0.000 0.245 31 I C 2.058 178.098 176.117 -0.128 0.000 1.102 31 I CA 1.392 62.498 61.300 -0.322 0.000 1.385 31 I CB -0.365 37.381 38.000 -0.423 0.000 1.064 31 I HN 0.299 nan 8.210 nan 0.000 0.414 32 E N 0.559 120.694 120.200 -0.108 0.000 2.265 32 E HA -0.176 4.176 4.350 0.002 0.000 0.196 32 E C 1.112 177.694 176.600 -0.030 0.000 0.996 32 E CA 0.899 57.265 56.400 -0.055 0.000 0.832 32 E CB -0.185 29.487 29.700 -0.046 0.000 0.756 32 E HN 0.585 nan 8.360 nan 0.000 0.491 33 N N 0.562 119.246 118.700 -0.026 0.000 2.235 33 N HA 0.021 4.762 4.740 0.002 0.000 0.209 33 N C -0.877 174.639 175.510 0.010 0.000 1.122 33 N CA -0.042 53.005 53.050 -0.005 0.000 0.845 33 N CB 0.560 39.047 38.487 -0.001 0.000 1.004 33 N HN 0.044 nan 8.380 nan 0.000 0.499 34 E N 0.607 120.814 120.200 0.012 0.000 2.252 34 E HA -0.158 4.193 4.350 0.002 0.000 0.218 34 E C -0.816 175.821 176.600 0.062 0.000 1.253 34 E CA -0.043 56.380 56.400 0.038 0.000 0.705 34 E CB -1.092 28.624 29.700 0.027 0.000 1.172 34 E HN 0.085 nan 8.360 nan 0.000 0.369 35 V N 1.646 121.618 119.914 0.097 0.000 2.479 35 V HA 0.002 4.123 4.120 0.002 0.000 0.281 35 V C 0.760 176.921 176.094 0.112 0.000 1.031 35 V CA 0.451 62.813 62.300 0.103 0.000 1.038 35 V CB 1.200 33.098 31.823 0.126 0.000 0.981 35 V HN 0.279 nan 8.190 nan 0.000 0.478 36 Q N 2.372 122.203 119.800 0.051 0.000 2.199 36 Q HA 0.628 4.969 4.340 0.002 0.000 0.232 36 Q C 1.142 177.137 176.000 -0.008 0.000 0.969 36 Q CA 0.786 56.607 55.803 0.030 0.000 0.925 36 Q CB 1.294 30.046 28.738 0.023 0.000 1.198 36 Q HN 0.993 nan 8.270 nan 0.000 0.494 37 G N -0.840 107.949 108.800 -0.019 0.000 2.179 37 G HA2 -0.192 3.769 3.960 0.002 0.000 0.260 37 G HA3 -0.192 3.769 3.960 0.002 0.000 0.260 37 G C -0.364 174.494 174.900 -0.070 0.000 0.977 37 G CA 0.304 45.385 45.100 -0.031 0.000 0.641 37 G HN 1.062 nan 8.290 nan 0.000 0.533 38 V N -2.979 116.846 119.914 -0.148 0.000 2.876 38 V HA 0.916 5.037 4.120 0.002 0.000 0.312 38 V C -0.637 175.224 176.094 -0.389 0.000 1.085 38 V CA -1.534 60.606 62.300 -0.267 0.000 0.945 38 V CB 2.165 33.758 31.823 -0.384 0.000 1.017 38 V HN 0.113 nan 8.190 nan 0.000 0.428 39 E N 3.097 123.117 120.200 -0.299 0.000 2.174 39 E HA 0.556 4.907 4.350 0.002 0.000 0.282 39 E C -1.479 174.950 176.600 -0.286 0.000 0.992 39 E CA -0.112 56.151 56.400 -0.228 0.000 0.803 39 E CB 1.148 30.798 29.700 -0.083 0.000 1.090 39 E HN 0.715 nan 8.360 nan 0.000 0.396 40 Y N 2.318 122.629 120.300 0.019 0.000 2.320 40 Y HA 0.429 4.980 4.550 0.002 0.000 0.334 40 Y C 0.189 176.099 175.900 0.018 0.000 1.055 40 Y CA -0.551 57.560 58.100 0.018 0.000 1.143 40 Y CB 0.768 39.234 38.460 0.008 0.000 1.193 40 Y HN 0.356 nan 8.280 nan 0.000 0.477 41 I N 3.088 123.764 120.570 0.178 0.000 2.447 41 I HA 0.570 4.741 4.170 0.002 0.000 0.287 41 I C -0.489 175.686 176.117 0.097 0.000 1.023 41 I CA -1.032 60.333 61.300 0.108 0.000 1.083 41 I CB 1.663 39.706 38.000 0.071 0.000 1.245 41 I HN 0.660 nan 8.210 nan 0.000 0.434 42 A N 6.554 129.415 122.820 0.068 0.000 2.290 42 A HA 0.768 5.090 4.320 0.002 0.000 0.310 42 A C -0.577 177.026 177.584 0.033 0.000 1.202 42 A CA -0.412 51.651 52.037 0.044 0.000 0.837 42 A CB 0.953 19.969 19.000 0.025 0.000 1.139 42 A HN 0.467 nan 8.150 nan 0.000 0.509 43 V N 3.932 123.862 119.914 0.027 0.000 2.487 43 V HA 0.555 4.676 4.120 0.002 0.000 0.298 43 V C -0.437 175.664 176.094 0.011 0.000 1.028 43 V CA -0.707 61.604 62.300 0.019 0.000 0.860 43 V CB 1.689 33.524 31.823 0.021 0.000 0.991 43 V HN 0.961 nan 8.190 nan 0.000 0.427 44 N N 1.313 120.017 118.700 0.007 0.000 2.484 44 N HA 0.290 5.032 4.740 0.002 0.000 0.269 44 N C 0.626 176.137 175.510 0.001 0.000 1.237 44 N CA 0.212 53.263 53.050 0.002 0.000 0.838 44 N CB 2.711 41.197 38.487 -0.001 0.000 1.593 44 N HN 0.663 nan 8.380 nan 0.000 0.485 45 T N -2.774 111.780 114.554 -0.001 0.000 3.067 45 T HA 0.074 4.426 4.350 0.002 0.000 0.257 45 T C 0.336 175.035 174.700 -0.001 0.000 1.105 45 T CA 0.455 62.555 62.100 -0.001 0.000 1.104 45 T CB 0.115 68.982 68.868 -0.002 0.000 0.925 45 T HN 0.347 nan 8.240 nan 0.000 0.498 46 D N 0.957 121.356 120.400 -0.003 0.000 2.317 46 D HA 0.538 5.179 4.640 0.002 0.000 0.234 46 D C 1.086 177.384 176.300 -0.002 0.000 1.112 46 D CA -0.141 53.857 54.000 -0.003 0.000 0.840 46 D CB 1.740 42.536 40.800 -0.006 0.000 1.078 46 D HN 0.178 nan 8.370 nan 0.000 0.486 47 A N 4.176 126.995 122.820 -0.001 0.000 1.898 47 A HA -0.168 4.153 4.320 0.002 0.000 0.216 47 A C 1.962 179.546 177.584 -0.001 0.000 1.181 47 A CA 1.117 53.154 52.037 0.000 0.000 0.620 47 A CB -0.284 18.717 19.000 0.001 0.000 0.819 47 A HN 0.718 nan 8.150 nan 0.000 0.442 48 Q N -0.744 119.055 119.800 -0.001 0.000 2.050 48 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 48 Q C 2.422 178.420 176.000 -0.003 0.000 0.980 48 Q CA 1.453 57.255 55.803 -0.002 0.000 0.840 48 Q CB -0.331 28.406 28.738 -0.001 0.000 0.898 48 Q HN 0.680 nan 8.270 nan 0.000 0.424 49 A N 0.554 123.372 122.820 -0.004 0.000 1.902 49 A HA -0.187 4.135 4.320 0.002 0.000 0.217 49 A C 1.964 179.544 177.584 -0.006 0.000 1.181 49 A CA 1.105 53.138 52.037 -0.007 0.000 0.623 49 A CB -0.634 18.361 19.000 -0.010 0.000 0.818 49 A HN 0.378 nan 8.150 nan 0.000 0.443 50 L N 0.759 121.980 121.223 -0.004 0.000 2.127 50 L HA -0.171 4.170 4.340 0.002 0.000 0.211 50 L C 1.726 178.595 176.870 -0.002 0.000 1.089 50 L CA 2.111 56.950 54.840 -0.002 0.000 0.757 50 L CB -0.880 41.180 42.059 0.002 0.000 0.899 50 L HN 0.502 nan 8.230 nan 0.000 0.434 51 N N -1.106 117.592 118.700 -0.002 0.000 2.453 51 N HA -0.110 4.631 4.740 0.002 0.000 0.183 51 N C 1.507 177.014 175.510 -0.005 0.000 1.041 51 N CA 0.562 53.610 53.050 -0.002 0.000 0.900 51 N CB -0.092 38.394 38.487 -0.001 0.000 0.961 51 N HN 0.378 nan 8.380 nan 0.000 0.443 52 L N 0.211 121.430 121.223 -0.007 0.000 2.552 52 L HA 0.057 4.398 4.340 0.002 0.000 0.227 52 L C 1.084 177.945 176.870 -0.016 0.000 1.146 52 L CA -0.071 54.763 54.840 -0.010 0.000 0.858 52 L CB -0.258 41.795 42.059 -0.009 0.000 0.969 52 L HN 0.050 nan 8.230 nan 0.000 0.451 53 S N 0.465 116.156 115.700 -0.015 0.000 2.549 53 S HA 0.080 4.552 4.470 0.002 0.000 0.279 53 S C 1.013 175.597 174.600 -0.027 0.000 1.321 53 S CA -0.382 57.804 58.200 -0.022 0.000 1.054 53 S CB 0.942 64.135 63.200 -0.011 0.000 0.899 53 S HN 0.219 nan 8.310 nan 0.000 0.497 54 K N 2.772 123.142 120.400 -0.050 0.000 2.444 54 K HA 0.220 4.542 4.320 0.002 0.000 0.193 54 K C 0.840 177.410 176.600 -0.050 0.000 1.024 54 K CA 0.134 56.388 56.287 -0.055 0.000 1.077 54 K CB 0.039 32.489 32.500 -0.084 0.000 0.833 54 K HN 0.697 nan 8.250 nan 0.000 0.517 55 A N 2.004 124.802 122.820 -0.037 0.000 2.466 55 A HA -0.079 4.242 4.320 0.002 0.000 0.238 55 A C 1.259 178.867 177.584 0.041 0.000 1.074 55 A CA 0.017 52.067 52.037 0.022 0.000 0.774 55 A CB 0.330 19.367 19.000 0.062 0.000 1.015 55 A HN 0.401 nan 8.150 nan 0.000 0.498 56 E N 1.272 121.516 120.200 0.074 0.000 2.076 56 E HA -0.020 4.331 4.350 0.002 0.000 0.190 56 E C -0.196 176.432 176.600 0.047 0.000 0.979 56 E CA 0.888 57.322 56.400 0.056 0.000 0.807 56 E CB 0.040 29.780 29.700 0.066 0.000 0.761 56 E HN 0.412 nan 8.360 nan 0.000 0.454 57 V N 2.571 122.520 119.914 0.058 0.000 2.385 57 V HA 0.234 4.355 4.120 0.002 0.000 0.269 57 V C -0.362 175.756 176.094 0.040 0.000 1.043 57 V CA -0.224 62.102 62.300 0.043 0.000 0.906 57 V CB 1.021 32.870 31.823 0.042 0.000 0.995 57 V HN 0.108 nan 8.190 nan 0.000 0.467 58 K N 5.268 125.685 120.400 0.028 0.000 2.274 58 K HA 0.661 4.982 4.320 0.002 0.000 0.262 58 K C -0.634 175.978 176.600 0.019 0.000 0.961 58 K CA -0.403 55.898 56.287 0.022 0.000 0.833 58 K CB 2.056 34.566 32.500 0.016 0.000 1.102 58 K HN 0.655 nan 8.250 nan 0.000 0.436 59 M N 3.407 123.019 119.600 0.019 0.000 2.053 59 M HA 0.158 4.639 4.480 0.002 0.000 0.297 59 M C -1.235 175.072 176.300 0.012 0.000 0.921 59 M CA -0.558 54.751 55.300 0.015 0.000 0.918 59 M CB 1.441 34.051 32.600 0.018 0.000 1.499 59 M HN 0.575 nan 8.290 nan 0.000 0.422 60 Q N 5.979 125.784 119.800 0.009 0.000 2.295 60 Q HA 0.479 4.821 4.340 0.002 0.000 0.259 60 Q C -1.038 174.966 176.000 0.006 0.000 0.976 60 Q CA -0.393 55.414 55.803 0.006 0.000 0.923 60 Q CB 0.668 29.409 28.738 0.005 0.000 1.185 60 Q HN 0.828 nan 8.270 nan 0.000 0.410 61 I N 0.167 120.740 120.570 0.005 0.000 2.607 61 I HA 0.738 4.910 4.170 0.002 0.000 0.305 61 I C 0.684 176.803 176.117 0.003 0.000 0.995 61 I CA -0.560 60.743 61.300 0.005 0.000 1.148 61 I CB 1.657 39.660 38.000 0.005 0.000 1.323 61 I HN 0.756 nan 8.210 nan 0.000 0.461 62 G N 3.096 111.898 108.800 0.003 0.000 2.323 62 G HA2 -0.243 3.719 3.960 0.002 0.000 0.292 62 G HA3 -0.243 3.719 3.960 0.002 0.000 0.292 62 G C 0.849 175.750 174.900 0.002 0.000 1.040 62 G CA 0.579 45.680 45.100 0.002 0.000 0.942 62 G HN 1.342 nan 8.290 nan 0.000 0.506 63 A N -0.176 122.645 122.820 0.002 0.000 1.892 63 A HA -0.086 4.236 4.320 0.002 0.000 0.218 63 A C 2.364 179.949 177.584 0.002 0.000 1.188 63 A CA 2.223 54.261 52.037 0.002 0.000 0.631 63 A CB -0.340 18.662 19.000 0.002 0.000 0.822 63 A HN 0.613 nan 8.150 nan 0.000 0.447 64 K N -1.146 119.255 120.400 0.002 0.000 2.025 64 K HA -0.059 4.263 4.320 0.002 0.000 0.207 64 K C 1.940 178.541 176.600 0.001 0.000 1.049 64 K CA 1.297 57.585 56.287 0.001 0.000 0.933 64 K CB -0.376 32.125 32.500 0.001 0.000 0.714 64 K HN 0.364 nan 8.250 nan 0.000 0.438 65 L N 1.236 122.460 121.223 0.001 0.000 2.093 65 L HA -0.128 4.213 4.340 0.002 0.000 0.208 65 L C 2.169 179.040 176.870 0.001 0.000 1.085 65 L CA 2.050 56.891 54.840 0.001 0.000 0.755 65 L CB -0.433 41.626 42.059 0.001 0.000 0.904 65 L HN 0.339 nan 8.230 nan 0.000 0.435 66 T N -5.648 108.906 114.554 0.001 0.000 2.985 66 T HA 0.146 4.497 4.350 0.002 0.000 0.254 66 T C 0.854 175.554 174.700 0.001 0.000 1.021 66 T CA -0.278 61.822 62.100 0.001 0.000 0.957 66 T CB 0.110 68.978 68.868 0.000 0.000 1.047 66 T HN 0.231 nan 8.240 nan 0.000 0.511 67 R N 0.924 121.424 120.500 0.001 0.000 3.741 67 R HA -0.181 4.161 4.340 0.002 0.000 0.292 67 R C 1.373 177.673 176.300 0.001 0.000 1.176 67 R CA 0.901 57.002 56.100 0.001 0.000 0.794 67 R CB -2.790 27.511 30.300 0.001 0.000 1.213 67 R HN 1.255 nan 8.270 nan 0.000 0.494 68 G N -0.518 108.282 108.800 0.001 0.000 2.155 68 G HA2 -0.337 3.624 3.960 0.002 0.000 0.257 68 G HA3 -0.337 3.624 3.960 0.002 0.000 0.257 68 G C 0.620 175.520 174.900 -0.000 0.000 0.983 68 G CA 0.457 45.557 45.100 0.001 0.000 0.676 68 G HN 0.397 nan 8.290 nan 0.000 0.528 69 L N 0.272 121.494 121.223 -0.000 0.000 2.628 69 L HA 0.484 4.825 4.340 0.002 0.000 0.229 69 L C 1.687 178.556 176.870 -0.001 0.000 1.137 69 L CA 0.528 55.368 54.840 -0.000 0.000 0.909 69 L CB -0.300 41.759 42.059 0.000 0.000 1.137 69 L HN 1.029 nan 8.230 nan 0.000 0.470 70 G N 0.258 109.057 108.800 -0.002 0.000 2.548 70 G HA2 -0.098 3.864 3.960 0.002 0.000 0.208 70 G HA3 -0.098 3.864 3.960 0.002 0.000 0.208 70 G C 0.049 174.947 174.900 -0.003 0.000 1.308 70 G CA -0.220 44.878 45.100 -0.003 0.000 0.924 70 G HN 0.138 nan 8.290 nan 0.000 0.540 71 A N -0.887 121.930 122.820 -0.004 0.000 2.508 71 A HA 0.691 5.012 4.320 0.002 0.000 0.250 71 A C 2.171 179.753 177.584 -0.003 0.000 1.208 71 A CA 1.615 53.650 52.037 -0.003 0.000 0.960 71 A CB -0.217 18.780 19.000 -0.005 0.000 1.099 71 A HN 2.929 nan 8.150 nan 0.000 0.542 72 G N -0.569 108.229 108.800 -0.003 0.000 2.321 72 G HA2 0.064 4.025 3.960 0.002 0.000 0.287 72 G HA3 0.064 4.025 3.960 0.002 0.000 0.287 72 G C 1.082 175.982 174.900 -0.001 0.000 1.018 72 G CA 1.064 46.164 45.100 -0.001 0.000 0.855 72 G HN 2.162 nan 8.290 nan 0.000 0.507 73 A N -1.849 120.969 122.820 -0.004 0.000 2.860 73 A HA -0.259 4.062 4.320 0.002 0.000 0.267 73 A C 0.661 178.244 177.584 -0.002 0.000 1.421 73 A CA 1.619 53.653 52.037 -0.004 0.000 0.831 73 A CB -1.692 17.307 19.000 -0.000 0.000 1.041 73 A HN 1.937 nan 8.150 nan 0.000 0.623 74 N N -0.551 118.147 118.700 -0.002 0.000 2.501 74 N HA 0.490 5.231 4.740 0.002 0.000 0.245 74 N C -1.445 174.063 175.510 -0.002 0.000 0.974 74 N CA -2.197 50.852 53.050 -0.001 0.000 0.941 74 N CB 1.275 39.762 38.487 0.000 0.000 1.122 74 N HN 0.033 nan 8.380 nan 0.000 0.507 75 P HA -0.166 nan 4.420 nan 0.000 0.216 75 P C 0.963 178.262 177.300 -0.002 0.000 1.153 75 P CA 1.145 64.244 63.100 -0.003 0.000 0.858 75 P CB 0.486 32.184 31.700 -0.003 0.000 0.789 76 E N -0.351 119.848 120.200 -0.001 0.000 2.085 76 E HA -0.153 4.198 4.350 0.002 0.000 0.194 76 E C 1.814 178.414 176.600 -0.000 0.000 0.994 76 E CA 1.180 57.580 56.400 -0.000 0.000 0.801 76 E CB -1.098 28.602 29.700 0.000 0.000 0.743 76 E HN -0.056 nan 8.360 nan 0.000 0.453 77 V N 0.031 119.944 119.914 -0.000 0.000 2.358 77 V HA -0.166 3.955 4.120 0.002 0.000 0.246 77 V C 2.276 178.370 176.094 -0.001 0.000 1.047 77 V CA 1.800 64.099 62.300 -0.000 0.000 1.035 77 V CB -1.078 30.744 31.823 -0.001 0.000 0.658 77 V HN 0.503 nan 8.190 nan 0.000 0.452 78 G N -0.273 108.526 108.800 -0.002 0.000 2.476 78 G HA2 -0.347 3.615 3.960 0.002 0.000 0.218 78 G HA3 -0.347 3.615 3.960 0.002 0.000 0.218 78 G C 1.650 176.550 174.900 -0.000 0.000 1.164 78 G CA 1.251 46.350 45.100 -0.002 0.000 0.768 78 G HN 0.487 nan 8.290 nan 0.000 0.560 79 K N 0.173 120.573 120.400 -0.000 0.000 2.026 79 K HA -0.093 4.228 4.320 0.002 0.000 0.208 79 K C 2.381 178.981 176.600 0.001 0.000 1.048 79 K CA 1.170 57.457 56.287 0.000 0.000 0.929 79 K CB -0.078 32.422 32.500 -0.000 0.000 0.713 79 K HN 0.061 nan 8.250 nan 0.000 0.439 80 K N 0.137 120.537 120.400 0.001 0.000 2.228 80 K HA 0.007 4.329 4.320 0.002 0.000 0.202 80 K C 2.032 178.633 176.600 0.001 0.000 1.051 80 K CA 0.874 57.161 56.287 0.001 0.000 0.960 80 K CB -0.039 32.461 32.500 0.001 0.000 0.743 80 K HN 0.226 nan 8.250 nan 0.000 0.458 81 A N 1.721 124.541 122.820 0.001 0.000 1.865 81 A HA -0.126 4.195 4.320 0.002 0.000 0.217 81 A C 2.415 180.000 177.584 0.002 0.000 1.191 81 A CA 2.186 54.224 52.037 0.001 0.000 0.623 81 A CB -0.630 18.371 19.000 0.001 0.000 0.826 81 A HN 0.281 nan 8.150 nan 0.000 0.444 82 A N -0.522 122.299 122.820 0.002 0.000 1.969 82 A HA -0.126 4.195 4.320 0.002 0.000 0.218 82 A C 1.907 179.493 177.584 0.003 0.000 1.169 82 A CA 1.605 53.644 52.037 0.003 0.000 0.635 82 A CB -0.468 18.534 19.000 0.003 0.000 0.810 82 A HN 0.652 nan 8.150 nan 0.000 0.445 83 E N -0.545 119.656 120.200 0.002 0.000 2.047 83 E HA -0.214 4.137 4.350 0.002 0.000 0.191 83 E C 2.030 178.631 176.600 0.002 0.000 0.987 83 E CA 1.117 57.518 56.400 0.001 0.000 0.799 83 E CB -0.180 29.520 29.700 0.001 0.000 0.752 83 E HN 0.801 nan 8.360 nan 0.000 0.449 84 E N 0.586 120.787 120.200 0.002 0.000 2.086 84 E HA -0.201 4.150 4.350 0.002 0.000 0.200 84 E C 1.037 177.638 176.600 0.002 0.000 1.012 84 E CA 1.505 57.906 56.400 0.002 0.000 0.812 84 E CB 0.048 29.749 29.700 0.002 0.000 0.743 84 E HN 0.024 nan 8.360 nan 0.000 0.453 85 S N 0.147 115.849 115.700 0.003 0.000 2.622 85 S HA 0.079 4.550 4.470 0.002 0.000 0.236 85 S C 0.999 175.601 174.600 0.003 0.000 0.956 85 S CA -0.131 58.071 58.200 0.003 0.000 0.971 85 S CB 0.276 63.479 63.200 0.004 0.000 0.782 85 S HN 0.232 nan 8.310 nan 0.000 0.468 86 K N 2.341 122.743 120.400 0.002 0.000 2.089 86 K HA -0.222 4.099 4.320 0.002 0.000 0.210 86 K C 1.954 178.555 176.600 0.002 0.000 1.048 86 K CA 1.655 57.944 56.287 0.002 0.000 0.926 86 K CB -0.047 32.454 32.500 0.001 0.000 0.714 86 K HN 0.422 nan 8.250 nan 0.000 0.448 87 E N -0.015 120.186 120.200 0.002 0.000 2.107 87 E HA -0.180 4.171 4.350 0.002 0.000 0.191 87 E C 2.027 178.628 176.600 0.002 0.000 0.982 87 E CA 1.041 57.442 56.400 0.001 0.000 0.809 87 E CB 0.149 29.849 29.700 0.001 0.000 0.756 87 E HN 0.402 nan 8.360 nan 0.000 0.459 88 Q N 0.106 119.907 119.800 0.003 0.000 2.124 88 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 88 Q C 2.172 178.176 176.000 0.006 0.000 0.977 88 Q CA 1.421 57.227 55.803 0.005 0.000 0.850 88 Q CB -0.058 28.683 28.738 0.006 0.000 0.901 88 Q HN 0.386 nan 8.270 nan 0.000 0.429 89 I N 0.548 121.122 120.570 0.006 0.000 2.202 89 I HA -0.238 3.933 4.170 0.002 0.000 0.242 89 I C 2.057 178.177 176.117 0.005 0.000 1.091 89 I CA 1.123 62.427 61.300 0.007 0.000 1.368 89 I CB -0.184 37.821 38.000 0.007 0.000 1.058 89 I HN 0.189 nan 8.210 nan 0.000 0.410 90 E N 0.849 121.051 120.200 0.002 0.000 2.058 90 E HA -0.268 4.084 4.350 0.002 0.000 0.194 90 E C 2.109 178.709 176.600 -0.000 0.000 0.997 90 E CA 1.598 57.998 56.400 0.000 0.000 0.801 90 E CB -0.059 29.640 29.700 -0.001 0.000 0.746 90 E HN 0.486 nan 8.360 nan 0.000 0.450 91 E N 0.211 120.411 120.200 0.001 0.000 2.058 91 E HA -0.203 4.149 4.350 0.002 0.000 0.194 91 E C 2.042 178.643 176.600 0.001 0.000 0.997 91 E CA 0.990 57.390 56.400 0.000 0.000 0.801 91 E CB -0.155 29.545 29.700 0.001 0.000 0.746 91 E HN 0.255 nan 8.360 nan 0.000 0.450 92 A N 0.744 123.567 122.820 0.004 0.000 2.070 92 A HA -0.093 4.228 4.320 0.002 0.000 0.220 92 A C 1.868 179.455 177.584 0.005 0.000 1.159 92 A CA 0.915 52.956 52.037 0.007 0.000 0.656 92 A CB -0.226 18.781 19.000 0.013 0.000 0.800 92 A HN 0.148 nan 8.150 nan 0.000 0.453 93 L N -0.808 120.416 121.223 0.002 0.000 2.741 93 L HA 0.158 4.499 4.340 0.002 0.000 0.237 93 L C 0.731 177.597 176.870 -0.008 0.000 1.178 93 L CA -0.255 54.585 54.840 -0.001 0.000 0.973 93 L CB -0.048 42.012 42.059 0.001 0.000 1.255 93 L HN 0.225 nan 8.230 nan 0.000 0.498 94 K N 1.046 121.441 120.400 -0.008 0.000 2.412 94 K HA 0.205 4.526 4.320 0.002 0.000 0.281 94 K C 1.149 177.737 176.600 -0.019 0.000 1.027 94 K CA 0.913 57.193 56.287 -0.012 0.000 0.989 94 K CB 0.545 33.038 32.500 -0.010 0.000 0.935 94 K HN 0.233 nan 8.250 nan 0.000 0.475 95 G N 2.054 110.840 108.800 -0.025 0.000 2.162 95 G HA2 -0.309 3.652 3.960 0.002 0.000 0.260 95 G HA3 -0.309 3.652 3.960 0.002 0.000 0.260 95 G C 0.074 174.945 174.900 -0.048 0.000 0.976 95 G CA 0.272 45.350 45.100 -0.036 0.000 0.655 95 G HN 0.879 nan 8.290 nan 0.000 0.533 96 A N -0.005 122.792 122.820 -0.039 0.000 2.409 96 A HA 0.583 4.904 4.320 0.002 0.000 0.262 96 A C 1.136 178.686 177.584 -0.057 0.000 1.113 96 A CA 0.604 52.615 52.037 -0.043 0.000 0.790 96 A CB 0.397 19.384 19.000 -0.022 0.000 1.046 96 A HN 0.218 nan 8.150 nan 0.000 0.496 97 D N 1.460 121.800 120.400 -0.099 0.000 2.201 97 D HA 0.041 4.682 4.640 0.002 0.000 0.209 97 D C 0.357 176.669 176.300 0.019 0.000 0.961 97 D CA 1.237 55.151 54.000 -0.144 0.000 0.861 97 D CB 0.185 40.703 40.800 -0.471 0.000 0.997 97 D HN 0.600 nan 8.370 nan 0.000 0.486 98 M N 1.060 120.681 119.600 0.035 0.000 2.395 98 M HA 0.328 4.809 4.480 0.002 0.000 0.307 98 M C -1.909 174.382 176.300 -0.015 0.000 1.091 98 M CA -0.529 54.805 55.300 0.057 0.000 0.919 98 M CB 3.012 35.711 32.600 0.164 0.000 1.662 98 M HN -0.382 nan 8.290 nan 0.000 0.440 99 V N 4.752 124.600 119.914 -0.111 0.000 2.525 99 V HA 0.476 4.597 4.120 0.002 0.000 0.299 99 V C -1.193 174.793 176.094 -0.181 0.000 1.034 99 V CA -0.566 61.697 62.300 -0.062 0.000 0.863 99 V CB 1.756 33.564 31.823 -0.026 0.000 0.999 99 V HN 0.684 nan 8.190 nan 0.000 0.423 100 F N 3.533 123.490 119.950 0.013 0.000 2.410 100 F HA 0.589 5.117 4.527 0.002 0.000 0.349 100 F C 0.223 176.035 175.800 0.019 0.000 1.117 100 F CA -0.674 57.336 58.000 0.016 0.000 1.104 100 F CB 1.771 40.782 39.000 0.019 0.000 1.122 100 F HN 0.187 nan 8.300 nan 0.000 0.483 101 V N 2.575 122.586 119.914 0.161 0.000 2.384 101 V HA 0.491 4.613 4.120 0.002 0.000 0.287 101 V C -0.100 176.061 176.094 0.111 0.000 1.020 101 V CA -0.674 61.692 62.300 0.110 0.000 0.850 101 V CB 1.478 33.334 31.823 0.054 0.000 0.987 101 V HN 0.842 nan 8.190 nan 0.000 0.436 102 T N 1.873 116.486 114.554 0.099 0.000 2.863 102 T HA 0.940 5.292 4.350 0.002 0.000 0.285 102 T C -0.510 174.216 174.700 0.043 0.000 1.009 102 T CA -0.361 61.783 62.100 0.073 0.000 0.989 102 T CB 2.159 71.073 68.868 0.076 0.000 1.004 102 T HN 1.363 nan 8.240 nan 0.000 0.455 103 A N 1.133 123.967 122.820 0.025 0.000 2.597 103 A HA 0.808 5.129 4.320 0.002 0.000 0.292 103 A C -0.158 177.421 177.584 -0.009 0.000 1.057 103 A CA -0.636 51.404 52.037 0.005 0.000 0.674 103 A CB 0.836 19.838 19.000 0.004 0.000 1.278 103 A HN 1.456 nan 8.150 nan 0.000 0.416 104 G N 1.664 110.447 108.800 -0.028 0.000 2.338 104 G HA2 0.523 4.484 3.960 0.002 0.000 0.295 104 G HA3 0.523 4.484 3.960 0.002 0.000 0.295 104 G C 0.066 174.941 174.900 -0.041 0.000 1.132 104 G CA -0.386 44.688 45.100 -0.043 0.000 0.922 104 G HN 0.513 nan 8.290 nan 0.000 0.427 105 M N 1.682 121.261 119.600 -0.034 0.000 2.233 105 M HA 0.411 4.892 4.480 0.002 0.000 0.350 105 M C 1.287 177.567 176.300 -0.032 0.000 1.176 105 M CA 0.702 55.984 55.300 -0.029 0.000 1.150 105 M CB 1.013 33.598 32.600 -0.026 0.000 1.530 105 M HN 0.902 nan 8.290 nan 0.000 0.459 106 G N 1.541 110.326 108.800 -0.025 0.000 2.624 106 G HA2 -0.096 3.865 3.960 0.002 0.000 0.190 106 G HA3 -0.096 3.865 3.960 0.002 0.000 0.190 106 G C 0.354 175.244 174.900 -0.016 0.000 1.008 106 G CA -0.182 44.907 45.100 -0.019 0.000 0.731 106 G HN 0.998 nan 8.290 nan 0.000 0.478 107 G N -0.269 108.517 108.800 -0.024 0.000 2.582 107 G HA2 0.567 4.529 3.960 0.002 0.000 0.232 107 G HA3 0.567 4.529 3.960 0.002 0.000 0.232 107 G C 1.212 176.103 174.900 -0.015 0.000 1.458 107 G CA 0.563 45.649 45.100 -0.023 0.000 1.062 107 G HN 1.090 nan 8.290 nan 0.000 0.566 108 G N -1.566 107.225 108.800 -0.015 0.000 2.599 108 G HA2 0.090 4.052 3.960 0.002 0.000 0.210 108 G HA3 0.090 4.052 3.960 0.002 0.000 0.210 108 G C 1.677 176.571 174.900 -0.010 0.000 1.177 108 G CA 1.484 46.579 45.100 -0.010 0.000 0.835 108 G HN 0.529 nan 8.290 nan 0.000 0.575 109 T N 1.174 115.721 114.554 -0.012 0.000 2.737 109 T HA 0.018 4.369 4.350 0.002 0.000 0.265 109 T C 2.457 177.152 174.700 -0.008 0.000 1.038 109 T CA 1.431 63.526 62.100 -0.008 0.000 1.144 109 T CB -0.576 68.286 68.868 -0.009 0.000 0.866 109 T HN 0.310 nan 8.240 nan 0.000 0.434 110 G N 1.591 110.384 108.800 -0.013 0.000 2.453 110 G HA2 -0.228 3.733 3.960 0.002 0.000 0.215 110 G HA3 -0.228 3.733 3.960 0.002 0.000 0.215 110 G C 1.739 176.634 174.900 -0.008 0.000 1.201 110 G CA 1.533 46.626 45.100 -0.011 0.000 0.784 110 G HN 0.465 nan 8.290 nan 0.000 0.545 111 T N 0.822 115.369 114.554 -0.011 0.000 2.684 111 T HA -0.053 4.299 4.350 0.002 0.000 0.267 111 T C 2.415 177.112 174.700 -0.005 0.000 1.036 111 T CA 1.645 63.740 62.100 -0.009 0.000 1.148 111 T CB -0.513 68.350 68.868 -0.010 0.000 0.863 111 T HN 0.370 nan 8.240 nan 0.000 0.436 112 G N 0.518 109.316 108.800 -0.004 0.000 2.408 112 G HA2 0.211 4.173 3.960 0.002 0.000 0.213 112 G HA3 0.211 4.173 3.960 0.002 0.000 0.213 112 G C 1.757 176.657 174.900 -0.001 0.000 1.177 112 G CA 0.635 45.734 45.100 -0.002 0.000 0.802 112 G HN 0.566 nan 8.290 nan 0.000 0.533 113 A N 0.905 123.725 122.820 -0.000 0.000 1.975 113 A HA 0.526 4.847 4.320 0.002 0.000 0.215 113 A C 2.691 180.278 177.584 0.004 0.000 1.170 113 A CA 1.625 53.663 52.037 0.002 0.000 0.656 113 A CB -0.506 18.496 19.000 0.003 0.000 0.821 113 A HN 0.614 nan 8.150 nan 0.000 0.449 114 A N 0.704 123.526 122.820 0.005 0.000 1.902 114 A HA -0.026 4.295 4.320 0.002 0.000 0.217 114 A C 0.097 177.685 177.584 0.006 0.000 1.181 114 A CA 1.856 53.898 52.037 0.008 0.000 0.623 114 A CB -1.517 17.489 19.000 0.009 0.000 0.818 114 A HN 0.459 nan 8.150 nan 0.000 0.443 115 P HA -0.042 nan 4.420 nan 0.000 0.219 115 P C 1.520 178.820 177.300 0.000 0.000 1.150 115 P CA 0.879 63.979 63.100 0.001 0.000 0.814 115 P CB -0.079 31.621 31.700 -0.001 0.000 0.787 116 V N -0.233 119.682 119.914 0.001 0.000 2.307 116 V HA -0.208 3.913 4.120 0.002 0.000 0.245 116 V C 2.347 178.442 176.094 0.002 0.000 1.045 116 V CA 1.567 63.868 62.300 0.001 0.000 1.024 116 V CB -1.043 30.781 31.823 0.002 0.000 0.651 116 V HN 0.032 nan 8.190 nan 0.000 0.449 117 I N 0.553 121.125 120.570 0.004 0.000 2.226 117 I HA -0.230 3.942 4.170 0.002 0.000 0.245 117 I C 2.686 178.806 176.117 0.004 0.000 1.100 117 I CA 1.469 62.773 61.300 0.007 0.000 1.374 117 I CB -0.606 37.401 38.000 0.012 0.000 1.057 117 I HN 0.277 nan 8.210 nan 0.000 0.413 118 A N 0.176 122.997 122.820 0.002 0.000 1.883 118 A HA -0.308 4.013 4.320 0.002 0.000 0.217 118 A C 2.253 179.832 177.584 -0.008 0.000 1.186 118 A CA 2.037 54.071 52.037 -0.004 0.000 0.624 118 A CB -0.701 18.296 19.000 -0.005 0.000 0.822 118 A HN 0.397 nan 8.150 nan 0.000 0.444 119 Q N 0.067 119.863 119.800 -0.006 0.000 2.096 119 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 119 Q C 1.728 177.724 176.000 -0.006 0.000 0.982 119 Q CA 1.981 57.781 55.803 -0.006 0.000 0.850 119 Q CB -0.508 28.227 28.738 -0.004 0.000 0.901 119 Q HN 0.723 nan 8.270 nan 0.000 0.422 120 I N -0.195 120.372 120.570 -0.004 0.000 2.163 120 I HA -0.271 3.901 4.170 0.002 0.000 0.240 120 I C 2.248 178.362 176.117 -0.005 0.000 1.081 120 I CA 0.918 62.216 61.300 -0.003 0.000 1.353 120 I CB -0.679 37.320 38.000 -0.001 0.000 1.054 120 I HN 0.267 nan 8.210 nan 0.000 0.407 121 A N 0.812 123.628 122.820 -0.006 0.000 1.915 121 A HA -0.357 3.965 4.320 0.002 0.000 0.220 121 A C 2.374 179.950 177.584 -0.013 0.000 1.198 121 A CA 2.603 54.634 52.037 -0.010 0.000 0.647 121 A CB -0.728 18.262 19.000 -0.015 0.000 0.825 121 A HN 0.414 nan 8.150 nan 0.000 0.456 122 K N -1.247 119.144 120.400 -0.015 0.000 2.167 122 K HA -0.126 4.195 4.320 0.002 0.000 0.203 122 K C 1.230 177.824 176.600 -0.010 0.000 1.052 122 K CA 1.222 57.500 56.287 -0.015 0.000 0.956 122 K CB -0.109 32.380 32.500 -0.019 0.000 0.735 122 K HN 0.381 nan 8.250 nan 0.000 0.451 123 D N 0.910 121.306 120.400 -0.008 0.000 2.178 123 D HA -0.123 4.518 4.640 0.002 0.000 0.202 123 D C 1.502 177.798 176.300 -0.005 0.000 0.974 123 D CA 0.866 54.862 54.000 -0.006 0.000 0.841 123 D CB 0.067 40.864 40.800 -0.005 0.000 0.953 123 D HN 0.240 nan 8.370 nan 0.000 0.478 124 L N -0.568 120.652 121.223 -0.006 0.000 2.610 124 L HA 0.103 4.444 4.340 0.002 0.000 0.232 124 L C 1.659 178.526 176.870 -0.005 0.000 1.149 124 L CA 0.509 55.345 54.840 -0.006 0.000 0.872 124 L CB -0.193 41.862 42.059 -0.008 0.000 0.992 124 L HN 0.160 nan 8.230 nan 0.000 0.447 125 G N -0.447 108.352 108.800 -0.002 0.000 2.217 125 G HA2 -0.294 3.668 3.960 0.002 0.000 0.246 125 G HA3 -0.294 3.668 3.960 0.002 0.000 0.246 125 G C 0.495 175.403 174.900 0.014 0.000 0.990 125 G CA 0.017 45.120 45.100 0.004 0.000 0.627 125 G HN 0.513 nan 8.290 nan 0.000 0.522 126 A N 0.001 122.825 122.820 0.007 0.000 2.425 126 A HA 0.650 4.971 4.320 0.002 0.000 0.242 126 A C 0.494 178.089 177.584 0.017 0.000 1.077 126 A CA 0.285 52.333 52.037 0.019 0.000 0.781 126 A CB 0.549 19.547 19.000 -0.003 0.000 1.020 126 A HN 1.477 nan 8.150 nan 0.000 0.494 127 L N 1.917 123.171 121.223 0.052 0.000 2.385 127 L HA 0.340 4.681 4.340 0.002 0.000 0.281 127 L C 0.021 176.820 176.870 -0.119 0.000 1.106 127 L CA 1.014 55.841 54.840 -0.023 0.000 0.856 127 L CB 0.210 42.261 42.059 -0.013 0.000 1.186 127 L HN 0.594 nan 8.230 nan 0.000 0.453 128 T N 4.976 119.454 114.554 -0.125 0.000 2.772 128 T HA 0.521 4.872 4.350 0.002 0.000 0.288 128 T C -0.555 174.043 174.700 -0.171 0.000 0.994 128 T CA -0.388 61.627 62.100 -0.143 0.000 0.951 128 T CB 1.094 69.918 68.868 -0.074 0.000 0.933 128 T HN 0.281 nan 8.240 nan 0.000 0.447 129 V N 3.113 122.869 119.914 -0.263 0.000 2.378 129 V HA 0.659 4.780 4.120 0.002 0.000 0.288 129 V C 0.772 176.835 176.094 -0.051 0.000 1.016 129 V CA -0.896 61.283 62.300 -0.202 0.000 0.840 129 V CB 1.706 33.304 31.823 -0.374 0.000 0.994 129 V HN 0.989 nan 8.190 nan 0.000 0.431 130 G N 3.416 112.216 108.800 0.000 0.000 2.372 130 G HA2 0.535 4.496 3.960 0.002 0.000 0.283 130 G HA3 0.535 4.496 3.960 0.002 0.000 0.283 130 G C -0.773 174.173 174.900 0.077 0.000 1.177 130 G CA -0.264 44.861 45.100 0.042 0.000 0.842 130 G HN 0.591 nan 8.290 nan 0.000 0.503 131 V N 3.287 123.261 119.914 0.100 0.000 2.398 131 V HA 0.512 4.633 4.120 0.002 0.000 0.282 131 V C 0.035 176.158 176.094 0.048 0.000 1.014 131 V CA -0.608 61.742 62.300 0.084 0.000 0.838 131 V CB 0.859 32.754 31.823 0.119 0.000 1.018 131 V HN 0.892 nan 8.190 nan 0.000 0.432 132 V N 1.636 121.563 119.914 0.021 0.000 3.130 132 V HA 0.953 5.074 4.120 0.002 0.000 0.310 132 V C -0.105 175.979 176.094 -0.016 0.000 1.158 132 V CA -0.583 61.719 62.300 0.004 0.000 1.029 132 V CB 2.306 34.129 31.823 -0.000 0.000 1.057 132 V HN 0.771 nan 8.190 nan 0.000 0.436 133 T N 0.176 114.713 114.554 -0.028 0.000 2.895 133 T HA 0.686 5.037 4.350 0.002 0.000 0.283 133 T C -0.188 174.473 174.700 -0.065 0.000 1.014 133 T CA -0.780 61.287 62.100 -0.055 0.000 1.037 133 T CB 1.502 70.335 68.868 -0.059 0.000 1.006 133 T HN 0.878 nan 8.240 nan 0.000 0.468 134 R N 2.223 122.669 120.500 -0.090 0.000 2.490 134 R HA 0.434 4.775 4.340 0.002 0.000 0.278 134 R C -2.249 173.966 176.300 -0.142 0.000 1.069 134 R CA -1.893 54.150 56.100 -0.095 0.000 1.080 134 R CB 0.555 30.799 30.300 -0.094 0.000 1.030 134 R HN 0.534 nan 8.270 nan 0.000 0.491 135 P HA 0.043 nan 4.420 nan 0.000 0.276 135 P C -0.634 176.543 177.300 -0.204 0.000 1.244 135 P CA -0.254 62.781 63.100 -0.108 0.000 0.801 135 P CB 0.435 32.125 31.700 -0.017 0.000 1.006 136 F N 0.039 119.832 119.950 -0.262 0.000 2.607 136 F HA -0.039 4.489 4.527 0.002 0.000 0.374 136 F C 2.305 177.832 175.800 -0.455 0.000 1.104 136 F CA 0.889 58.564 58.000 -0.542 0.000 1.296 136 F CB -0.665 37.492 39.000 -1.405 0.000 1.085 136 F HN 0.289 nan 8.300 nan 0.000 0.584 137 T N 3.202 117.697 114.554 -0.098 0.000 2.721 137 T HA -0.283 4.068 4.350 0.002 0.000 0.268 137 T C 1.659 176.373 174.700 0.023 0.000 1.038 137 T CA 1.990 64.077 62.100 -0.021 0.000 1.145 137 T CB -0.550 68.341 68.868 0.038 0.000 0.858 137 T HN 0.596 nan 8.240 nan 0.000 0.459 138 F N 1.682 121.712 119.950 0.133 0.000 2.546 138 F HA 0.208 4.736 4.527 0.002 0.000 0.298 138 F C 1.695 177.548 175.800 0.088 0.000 1.120 138 F CA 0.005 58.050 58.000 0.074 0.000 1.456 138 F CB -0.973 38.034 39.000 0.011 0.000 1.088 138 F HN 0.178 nan 8.300 nan 0.000 0.572 139 E N 1.024 121.266 120.200 0.070 0.000 2.338 139 E HA 0.252 4.603 4.350 0.002 0.000 0.197 139 E C 1.200 177.874 176.600 0.124 0.000 1.007 139 E CA 0.516 57.011 56.400 0.158 0.000 0.849 139 E CB -0.343 29.417 29.700 0.100 0.000 0.774 139 E HN 0.593 nan 8.360 nan 0.000 0.506 140 G N 0.763 109.620 108.800 0.095 0.000 2.570 140 G HA2 -0.201 3.761 3.960 0.002 0.000 0.686 140 G HA3 -0.201 3.761 3.960 0.002 0.000 0.686 140 G C -0.075 174.851 174.900 0.044 0.000 1.257 140 G CA -0.253 44.891 45.100 0.073 0.000 0.846 140 G HN 0.047 nan 8.290 nan 0.000 0.627 141 R N 0.564 121.085 120.500 0.036 0.000 2.092 141 R HA 0.022 4.363 4.340 0.002 0.000 0.231 141 R C 2.530 178.841 176.300 0.018 0.000 1.119 141 R CA 2.426 58.540 56.100 0.023 0.000 0.970 141 R CB -0.386 29.927 30.300 0.021 0.000 0.864 141 R HN 0.639 nan 8.270 nan 0.000 0.440 142 K N -0.069 120.343 120.400 0.021 0.000 2.026 142 K HA -0.130 4.192 4.320 0.002 0.000 0.208 142 K C 1.951 178.559 176.600 0.013 0.000 1.048 142 K CA 1.381 57.678 56.287 0.016 0.000 0.929 142 K CB -0.054 32.458 32.500 0.019 0.000 0.713 142 K HN 0.079 nan 8.250 nan 0.000 0.439 143 R N 0.172 120.683 120.500 0.018 0.000 2.092 143 R HA -0.088 4.253 4.340 0.002 0.000 0.231 143 R C 2.408 178.708 176.300 0.001 0.000 1.119 143 R CA 1.044 57.151 56.100 0.012 0.000 0.970 143 R CB -0.201 30.113 30.300 0.022 0.000 0.864 143 R HN 0.370 nan 8.270 nan 0.000 0.440 144 Q N 0.725 120.525 119.800 0.001 0.000 2.084 144 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 144 Q C 2.317 178.312 176.000 -0.007 0.000 0.978 144 Q CA 1.252 57.049 55.803 -0.009 0.000 0.844 144 Q CB -0.178 28.555 28.738 -0.008 0.000 0.898 144 Q HN 0.375 nan 8.270 nan 0.000 0.426 145 L N 0.331 121.553 121.223 -0.002 0.000 2.027 145 L HA -0.205 4.137 4.340 0.002 0.000 0.206 145 L C 2.594 179.462 176.870 -0.003 0.000 1.074 145 L CA 1.095 55.934 54.840 -0.002 0.000 0.745 145 L CB -0.508 41.552 42.059 0.002 0.000 0.898 145 L HN 0.230 nan 8.230 nan 0.000 0.433 146 Q N -0.005 119.794 119.800 -0.002 0.000 2.077 146 Q HA -0.273 4.068 4.340 0.002 0.000 0.206 146 Q C 2.415 178.410 176.000 -0.008 0.000 0.989 146 Q CA 1.908 57.709 55.803 -0.004 0.000 0.853 146 Q CB -0.397 28.339 28.738 -0.003 0.000 0.907 146 Q HN 0.583 nan 8.270 nan 0.000 0.418 147 A N 0.995 123.809 122.820 -0.011 0.000 1.940 147 A HA -0.157 4.164 4.320 0.002 0.000 0.219 147 A C 2.290 179.865 177.584 -0.015 0.000 1.176 147 A CA 1.682 53.709 52.037 -0.017 0.000 0.631 147 A CB -0.753 18.232 19.000 -0.025 0.000 0.814 147 A HN 0.429 nan 8.150 nan 0.000 0.446 148 A N -0.523 122.289 122.820 -0.012 0.000 1.898 148 A HA 0.149 4.470 4.320 0.002 0.000 0.216 148 A C 2.424 180.004 177.584 -0.007 0.000 1.181 148 A CA 1.869 53.900 52.037 -0.010 0.000 0.620 148 A CB -1.375 17.620 19.000 -0.008 0.000 0.819 148 A HN 0.724 nan 8.150 nan 0.000 0.442 149 G N -0.677 108.120 108.800 -0.005 0.000 2.418 149 G HA2 0.037 3.998 3.960 0.002 0.000 0.217 149 G HA3 0.037 3.998 3.960 0.002 0.000 0.217 149 G C 1.483 176.381 174.900 -0.004 0.000 1.158 149 G CA 1.265 46.363 45.100 -0.003 0.000 0.771 149 G HN 0.700 nan 8.290 nan 0.000 0.545 150 G N 0.769 109.566 108.800 -0.006 0.000 2.403 150 G HA2 -0.066 3.895 3.960 0.002 0.000 0.216 150 G HA3 -0.066 3.895 3.960 0.002 0.000 0.216 150 G C 1.753 176.649 174.900 -0.006 0.000 1.154 150 G CA 0.569 45.665 45.100 -0.006 0.000 0.784 150 G HN 0.427 nan 8.290 nan 0.000 0.538 151 I N 0.918 121.483 120.570 -0.008 0.000 2.286 151 I HA -0.158 4.013 4.170 0.002 0.000 0.248 151 I C 2.993 179.107 176.117 -0.006 0.000 1.115 151 I CA 1.230 62.525 61.300 -0.009 0.000 1.392 151 I CB -0.061 37.931 38.000 -0.013 0.000 1.065 151 I HN 0.272 nan 8.210 nan 0.000 0.418 152 S N 0.574 116.272 115.700 -0.004 0.000 2.383 152 S HA -0.143 4.328 4.470 0.002 0.000 0.227 152 S C 2.215 176.815 174.600 -0.001 0.000 1.026 152 S CA 1.307 59.506 58.200 -0.001 0.000 0.981 152 S CB -0.159 63.041 63.200 0.001 0.000 0.818 152 S HN 0.452 nan 8.310 nan 0.000 0.472 153 A N 1.861 124.680 122.820 -0.002 0.000 1.898 153 A HA 0.027 4.349 4.320 0.002 0.000 0.216 153 A C 2.292 179.874 177.584 -0.002 0.000 1.181 153 A CA 1.527 53.563 52.037 -0.002 0.000 0.620 153 A CB -0.599 18.400 19.000 -0.002 0.000 0.819 153 A HN 0.533 nan 8.150 nan 0.000 0.442 154 M N -0.386 119.212 119.600 -0.003 0.000 2.080 154 M HA -0.158 4.324 4.480 0.002 0.000 0.260 154 M C 2.099 178.396 176.300 -0.005 0.000 1.068 154 M CA 2.131 57.429 55.300 -0.003 0.000 1.109 154 M CB -1.117 31.482 32.600 -0.003 0.000 1.342 154 M HN 0.558 nan 8.290 nan 0.000 0.405 155 K N 0.383 120.780 120.400 -0.005 0.000 2.077 155 K HA -0.247 4.074 4.320 0.002 0.000 0.213 155 K C 1.740 178.337 176.600 -0.006 0.000 1.051 155 K CA 2.012 58.296 56.287 -0.005 0.000 0.929 155 K CB -0.048 32.450 32.500 -0.002 0.000 0.715 155 K HN 0.058 nan 8.250 nan 0.000 0.451 156 E N -0.474 119.723 120.200 -0.004 0.000 2.153 156 E HA -0.069 4.282 4.350 0.002 0.000 0.194 156 E C 1.335 177.931 176.600 -0.007 0.000 0.988 156 E CA 1.288 57.685 56.400 -0.004 0.000 0.811 156 E CB -0.033 29.666 29.700 -0.002 0.000 0.746 156 E HN 0.462 nan 8.360 nan 0.000 0.466 157 A N -0.186 122.630 122.820 -0.008 0.000 2.308 157 A HA 0.280 4.601 4.320 0.002 0.000 0.217 157 A C 0.615 178.189 177.584 -0.016 0.000 1.216 157 A CA 0.243 52.274 52.037 -0.010 0.000 0.864 157 A CB -0.035 18.961 19.000 -0.007 0.000 0.902 157 A HN 0.077 nan 8.150 nan 0.000 0.499 158 V N -4.772 115.130 119.914 -0.019 0.000 3.126 158 V HA 0.508 4.629 4.120 0.002 0.000 0.314 158 V C 0.195 176.269 176.094 -0.034 0.000 1.138 158 V CA -0.606 61.676 62.300 -0.030 0.000 1.034 158 V CB 1.442 33.248 31.823 -0.029 0.000 1.075 158 V HN 0.119 nan 8.190 nan 0.000 0.442 159 D N 0.500 120.870 120.400 -0.050 0.000 2.149 159 D HA 0.099 4.740 4.640 0.002 0.000 0.206 159 D C 0.467 176.738 176.300 -0.047 0.000 0.967 159 D CA 1.623 55.591 54.000 -0.052 0.000 0.848 159 D CB 0.387 41.144 40.800 -0.072 0.000 0.998 159 D HN 0.707 nan 8.370 nan 0.000 0.474 160 T N 0.814 115.336 114.554 -0.053 0.000 2.881 160 T HA 0.430 4.782 4.350 0.002 0.000 0.290 160 T C -0.975 173.713 174.700 -0.021 0.000 1.000 160 T CA -0.557 61.522 62.100 -0.035 0.000 0.978 160 T CB 2.241 71.086 68.868 -0.038 0.000 0.997 160 T HN -0.146 nan 8.240 nan 0.000 0.443 161 L N 5.000 126.217 121.223 -0.009 0.000 2.305 161 L HA 0.676 5.017 4.340 0.002 0.000 0.284 161 L C -1.205 175.665 176.870 0.001 0.000 1.013 161 L CA -0.488 54.350 54.840 -0.003 0.000 0.819 161 L CB 0.671 42.726 42.059 -0.006 0.000 1.227 161 L HN 0.631 nan 8.230 nan 0.000 0.417 162 I N 5.978 126.556 120.570 0.013 0.000 2.312 162 I HA 0.397 4.568 4.170 0.002 0.000 0.290 162 I C -0.695 175.420 176.117 -0.003 0.000 1.008 162 I CA -0.664 60.640 61.300 0.007 0.000 1.226 162 I CB 1.584 39.603 38.000 0.031 0.000 1.371 162 I HN 0.269 nan 8.210 nan 0.000 0.468 163 V N 7.863 127.762 119.914 -0.025 0.000 2.417 163 V HA 0.462 4.583 4.120 0.002 0.000 0.291 163 V C -0.126 175.941 176.094 -0.045 0.000 1.024 163 V CA -0.489 61.791 62.300 -0.033 0.000 0.861 163 V CB 1.813 33.612 31.823 -0.040 0.000 0.985 163 V HN 0.457 nan 8.190 nan 0.000 0.436 164 I N 6.968 127.509 120.570 -0.048 0.000 2.411 164 I HA 0.404 4.575 4.170 0.002 0.000 0.284 164 I C -2.555 173.507 176.117 -0.092 0.000 1.012 164 I CA -1.957 59.306 61.300 -0.062 0.000 1.119 164 I CB 2.106 40.075 38.000 -0.050 0.000 1.261 164 I HN 0.428 nan 8.210 nan 0.000 0.448 165 P HA 0.165 nan 4.420 nan 0.000 0.276 165 P C 0.302 177.471 177.300 -0.218 0.000 1.243 165 P CA -0.214 62.801 63.100 -0.143 0.000 0.768 165 P CB 0.613 32.250 31.700 -0.106 0.000 0.856 166 N N 2.420 120.893 118.700 -0.379 0.000 2.205 166 N HA -0.168 4.573 4.740 0.002 0.000 0.186 166 N C 0.839 175.985 175.510 -0.607 0.000 1.015 166 N CA 1.324 53.944 53.050 -0.718 0.000 0.862 166 N CB -0.217 37.385 38.487 -1.475 0.000 0.986 166 N HN 0.450 nan 8.380 nan 0.000 0.429 167 D N 0.634 120.822 120.400 -0.353 0.000 2.190 167 D HA -0.132 4.509 4.640 0.002 0.000 0.200 167 D C 1.888 178.179 176.300 -0.015 0.000 0.992 167 D CA 0.813 54.776 54.000 -0.062 0.000 0.854 167 D CB 0.009 40.792 40.800 -0.027 0.000 0.936 167 D HN 0.287 nan 8.370 nan 0.000 0.462 168 R N 0.139 120.603 120.500 -0.060 0.000 2.153 168 R HA 0.099 4.441 4.340 0.002 0.000 0.218 168 R C 2.498 178.794 176.300 -0.007 0.000 1.072 168 R CA 0.088 56.174 56.100 -0.023 0.000 0.990 168 R CB -0.349 29.931 30.300 -0.033 0.000 0.889 168 R HN 0.321 nan 8.270 nan 0.000 0.452 169 I N 1.188 121.739 120.570 -0.031 0.000 2.361 169 I HA -0.269 3.903 4.170 0.002 0.000 0.251 169 I C 2.414 178.577 176.117 0.077 0.000 1.133 169 I CA 0.993 62.297 61.300 0.008 0.000 1.413 169 I CB -0.306 37.679 38.000 -0.025 0.000 1.073 169 I HN 0.087 nan 8.210 nan 0.000 0.424 170 L N 0.663 121.969 121.223 0.139 0.000 2.021 170 L HA -0.274 4.067 4.340 0.002 0.000 0.215 170 L C 2.152 179.074 176.870 0.086 0.000 1.074 170 L CA 1.716 56.653 54.840 0.162 0.000 0.760 170 L CB -0.407 41.780 42.059 0.213 0.000 0.889 170 L HN 0.296 nan 8.230 nan 0.000 0.433 171 E N -0.753 119.484 120.200 0.062 0.000 2.526 171 E HA -0.093 4.258 4.350 0.002 0.000 0.198 171 E C 1.392 178.012 176.600 0.033 0.000 1.091 171 E CA 0.414 56.840 56.400 0.042 0.000 0.880 171 E CB 0.210 29.930 29.700 0.033 0.000 0.873 171 E HN 0.577 nan 8.360 nan 0.000 0.527 172 I N -0.226 120.365 120.570 0.036 0.000 4.526 172 I HA -0.003 4.168 4.170 0.002 0.000 0.330 172 I C 0.166 176.300 176.117 0.028 0.000 1.323 172 I CA -0.069 61.247 61.300 0.027 0.000 1.218 172 I CB 1.325 39.338 38.000 0.022 0.000 1.233 172 I HN -0.123 nan 8.210 nan 0.000 0.430 173 V N -2.023 117.912 119.914 0.035 0.000 2.966 173 V HA 0.427 4.548 4.120 0.002 0.000 0.317 173 V C -0.136 175.971 176.094 0.022 0.000 1.070 173 V CA -0.983 61.335 62.300 0.030 0.000 1.008 173 V CB 1.372 33.218 31.823 0.038 0.000 1.070 173 V HN 0.069 nan 8.190 nan 0.000 0.457 174 D N 1.477 121.886 120.400 0.015 0.000 2.472 174 D HA -0.012 4.629 4.640 0.002 0.000 0.248 174 D C 1.208 177.512 176.300 0.005 0.000 1.174 174 D CA 0.579 54.584 54.000 0.009 0.000 0.883 174 D CB 0.844 41.647 40.800 0.006 0.000 1.149 174 D HN 0.795 nan 8.370 nan 0.000 0.488 175 K N 2.868 123.271 120.400 0.004 0.000 2.293 175 K HA -0.251 4.071 4.320 0.002 0.000 0.204 175 K C 0.338 176.930 176.600 -0.012 0.000 1.045 175 K CA 1.223 57.509 56.287 -0.002 0.000 0.933 175 K CB -0.001 32.499 32.500 -0.000 0.000 0.736 175 K HN 0.424 nan 8.250 nan 0.000 0.463 176 N N 0.341 119.034 118.700 -0.012 0.000 2.279 176 N HA 0.032 4.774 4.740 0.002 0.000 0.226 176 N C -1.183 174.315 175.510 -0.020 0.000 1.126 176 N CA 0.005 53.044 53.050 -0.018 0.000 0.846 176 N CB 0.874 39.352 38.487 -0.014 0.000 1.050 176 N HN 0.012 nan 8.380 nan 0.000 0.502 177 T N 2.645 117.187 114.554 -0.019 0.000 2.871 177 T HA 0.085 4.436 4.350 0.002 0.000 0.296 177 T C -2.159 172.517 174.700 -0.041 0.000 0.998 177 T CA -0.724 61.364 62.100 -0.021 0.000 1.162 177 T CB 0.494 69.354 68.868 -0.013 0.000 0.947 177 T HN 0.105 nan 8.240 nan 0.000 0.536 178 P HA 0.149 nan 4.420 nan 0.000 0.269 178 P C 0.855 178.110 177.300 -0.075 0.000 1.215 178 P CA -0.555 62.514 63.100 -0.051 0.000 0.780 178 P CB 0.475 32.156 31.700 -0.033 0.000 0.898 179 M N 2.481 122.020 119.600 -0.101 0.000 2.213 179 M HA -0.102 4.379 4.480 0.002 0.000 0.263 179 M C 1.351 177.601 176.300 -0.083 0.000 1.062 179 M CA 1.635 56.851 55.300 -0.140 0.000 1.105 179 M CB -1.215 31.284 32.600 -0.167 0.000 1.385 179 M HN 0.150 nan 8.290 nan 0.000 0.417 180 L N 0.417 121.615 121.223 -0.041 0.000 2.263 180 L HA -0.168 4.173 4.340 0.002 0.000 0.216 180 L C 1.579 178.462 176.870 0.022 0.000 1.111 180 L CA 1.687 56.528 54.840 0.001 0.000 0.773 180 L CB -1.009 41.050 42.059 0.001 0.000 0.906 180 L HN 0.370 nan 8.230 nan 0.000 0.439 181 E N -1.822 118.375 120.200 -0.004 0.000 2.558 181 E HA 0.257 4.608 4.350 0.002 0.000 0.205 181 E C 1.859 178.455 176.600 -0.008 0.000 1.006 181 E CA 0.566 56.975 56.400 0.016 0.000 0.961 181 E CB 0.312 30.017 29.700 0.009 0.000 1.044 181 E HN 0.280 nan 8.360 nan 0.000 0.465 182 A N 0.531 123.294 122.820 -0.095 0.000 1.892 182 A HA -0.164 4.157 4.320 0.002 0.000 0.218 182 A C 1.470 178.935 177.584 -0.198 0.000 1.188 182 A CA 1.286 53.165 52.037 -0.263 0.000 0.631 182 A CB -0.542 18.090 19.000 -0.612 0.000 0.822 182 A HN 0.165 nan 8.150 nan 0.000 0.447 183 F N -0.887 119.174 119.950 0.185 0.000 2.765 183 F HA 0.231 4.759 4.527 0.002 0.000 0.302 183 F C 2.192 178.053 175.800 0.100 0.000 1.111 183 F CA 0.026 58.130 58.000 0.172 0.000 1.359 183 F CB 0.012 39.098 39.000 0.144 0.000 1.097 183 F HN 0.084 nan 8.300 nan 0.000 0.577 184 R N 0.143 120.754 120.500 0.184 0.000 2.090 184 R HA -0.121 4.220 4.340 0.002 0.000 0.228 184 R C 1.972 178.328 176.300 0.094 0.000 1.110 184 R CA 1.177 57.350 56.100 0.122 0.000 0.973 184 R CB -0.171 30.178 30.300 0.082 0.000 0.869 184 R HN 0.147 nan 8.270 nan 0.000 0.440 185 E N 1.128 121.380 120.200 0.087 0.000 2.150 185 E HA -0.091 4.260 4.350 0.002 0.000 0.193 185 E C 1.740 178.384 176.600 0.073 0.000 0.985 185 E CA 1.317 57.758 56.400 0.068 0.000 0.814 185 E CB -0.086 29.650 29.700 0.060 0.000 0.752 185 E HN 0.282 nan 8.360 nan 0.000 0.466 186 A N 1.094 123.980 122.820 0.110 0.000 1.892 186 A HA -0.262 4.059 4.320 0.002 0.000 0.218 186 A C 1.926 179.561 177.584 0.085 0.000 1.188 186 A CA 2.091 54.191 52.037 0.106 0.000 0.631 186 A CB -0.920 18.210 19.000 0.218 0.000 0.822 186 A HN 0.307 nan 8.150 nan 0.000 0.447 187 D N -0.531 119.929 120.400 0.100 0.000 2.123 187 D HA -0.159 4.482 4.640 0.002 0.000 0.196 187 D C 1.786 178.108 176.300 0.037 0.000 0.992 187 D CA 1.642 55.679 54.000 0.062 0.000 0.833 187 D CB -0.454 40.382 40.800 0.060 0.000 0.954 187 D HN 0.522 nan 8.370 nan 0.000 0.455 188 N N -0.282 118.442 118.700 0.038 0.000 2.171 188 N HA -0.100 4.641 4.740 0.002 0.000 0.184 188 N C 1.772 177.292 175.510 0.017 0.000 1.021 188 N CA 0.539 53.604 53.050 0.024 0.000 0.854 188 N CB 0.060 38.562 38.487 0.026 0.000 0.994 188 N HN -0.063 nan 8.380 nan 0.000 0.426 189 V N 0.888 120.814 119.914 0.020 0.000 2.343 189 V HA -0.188 3.933 4.120 0.002 0.000 0.247 189 V C 2.231 178.329 176.094 0.007 0.000 1.051 189 V CA 1.243 63.549 62.300 0.010 0.000 1.036 189 V CB -0.589 31.237 31.823 0.004 0.000 0.654 189 V HN 0.315 nan 8.190 nan 0.000 0.451 190 L N -0.471 120.759 121.223 0.012 0.000 2.012 190 L HA -0.203 4.138 4.340 0.002 0.000 0.210 190 L C 2.777 179.644 176.870 -0.004 0.000 1.073 190 L CA 1.834 56.680 54.840 0.010 0.000 0.748 190 L CB -0.688 41.382 42.059 0.019 0.000 0.891 190 L HN 0.247 nan 8.230 nan 0.000 0.431 191 R N 0.208 120.705 120.500 -0.004 0.000 2.112 191 R HA -0.258 4.083 4.340 0.002 0.000 0.242 191 R C 2.329 178.610 176.300 -0.032 0.000 1.137 191 R CA 2.212 58.302 56.100 -0.017 0.000 0.944 191 R CB -0.265 30.033 30.300 -0.004 0.000 0.857 191 R HN 0.458 nan 8.270 nan 0.000 0.435 192 Q N -1.220 118.571 119.800 -0.015 0.000 2.084 192 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 192 Q C 2.090 178.079 176.000 -0.018 0.000 0.978 192 Q CA 1.530 57.325 55.803 -0.012 0.000 0.844 192 Q CB -0.286 28.452 28.738 0.000 0.000 0.898 192 Q HN 0.568 nan 8.270 nan 0.000 0.426 193 G N 0.034 108.827 108.800 -0.012 0.000 2.446 193 G HA2 -0.251 3.711 3.960 0.002 0.000 0.217 193 G HA3 -0.251 3.711 3.960 0.002 0.000 0.217 193 G C 1.457 176.340 174.900 -0.028 0.000 1.168 193 G CA 1.148 46.251 45.100 0.005 0.000 0.771 193 G HN 0.227 nan 8.290 nan 0.000 0.551 194 V N 0.401 120.229 119.914 -0.143 0.000 2.273 194 V HA -0.162 3.959 4.120 0.002 0.000 0.242 194 V C 2.710 178.557 176.094 -0.411 0.000 1.035 194 V CA 2.194 64.205 62.300 -0.483 0.000 1.013 194 V CB -0.594 30.921 31.823 -0.513 0.000 0.652 194 V HN 0.515 nan 8.190 nan 0.000 0.452 195 Q N 0.415 120.086 119.800 -0.214 0.000 2.170 195 Q HA -0.141 4.200 4.340 0.002 0.000 0.203 195 Q C 2.168 178.132 176.000 -0.060 0.000 0.976 195 Q CA 1.949 57.678 55.803 -0.125 0.000 0.858 195 Q CB -0.532 28.171 28.738 -0.059 0.000 0.907 195 Q HN 0.633 nan 8.270 nan 0.000 0.433 196 G N 0.896 109.676 108.800 -0.034 0.000 2.440 196 G HA2 -0.245 3.716 3.960 0.002 0.000 0.218 196 G HA3 -0.245 3.716 3.960 0.002 0.000 0.218 196 G C 1.317 176.237 174.900 0.034 0.000 1.154 196 G CA 1.150 46.256 45.100 0.009 0.000 0.767 196 G HN 0.393 nan 8.290 nan 0.000 0.552 197 I N 1.234 121.836 120.570 0.053 0.000 2.235 197 I HA -0.104 4.067 4.170 0.002 0.000 0.241 197 I C 3.178 179.365 176.117 0.116 0.000 1.085 197 I CA 1.373 62.747 61.300 0.124 0.000 1.378 197 I CB -0.299 37.865 38.000 0.275 0.000 1.076 197 I HN 0.303 nan 8.210 nan 0.000 0.415 198 S N 0.212 115.946 115.700 0.056 0.000 2.382 198 S HA -0.207 4.264 4.470 0.002 0.000 0.228 198 S C 1.690 176.313 174.600 0.038 0.000 1.027 198 S CA 1.398 59.633 58.200 0.059 0.000 0.991 198 S CB -0.522 62.629 63.200 -0.081 0.000 0.823 198 S HN 0.323 nan 8.310 nan 0.000 0.469 199 D N 1.834 122.241 120.400 0.012 0.000 2.182 199 D HA 0.005 4.646 4.640 0.002 0.000 0.201 199 D C 1.825 178.145 176.300 0.032 0.000 0.986 199 D CA 0.897 54.908 54.000 0.018 0.000 0.847 199 D CB -0.351 40.457 40.800 0.013 0.000 0.942 199 D HN 0.438 nan 8.370 nan 0.000 0.467 200 L N -0.115 121.133 121.223 0.042 0.000 2.217 200 L HA -0.016 4.325 4.340 0.002 0.000 0.211 200 L C 2.166 179.063 176.870 0.045 0.000 1.107 200 L CA 0.524 55.387 54.840 0.039 0.000 0.783 200 L CB -0.084 41.998 42.059 0.039 0.000 0.919 200 L HN 0.037 nan 8.230 nan 0.000 0.442 201 I N -0.795 119.816 120.570 0.069 0.000 2.731 201 I HA -0.026 4.145 4.170 0.002 0.000 0.260 201 I C 2.453 178.611 176.117 0.068 0.000 1.138 201 I CA 0.815 62.169 61.300 0.091 0.000 1.461 201 I CB -0.122 37.973 38.000 0.158 0.000 1.128 201 I HN 0.094 nan 8.210 nan 0.000 0.438 202 A N -0.398 122.454 122.820 0.053 0.000 2.035 202 A HA 0.194 4.515 4.320 0.002 0.000 0.208 202 A C 1.103 178.700 177.584 0.021 0.000 1.206 202 A CA 0.480 52.536 52.037 0.033 0.000 0.773 202 A CB -0.068 18.947 19.000 0.025 0.000 0.878 202 A HN 0.221 nan 8.150 nan 0.000 0.469 203 T N 2.969 117.536 114.554 0.021 0.000 2.749 203 T HA 0.483 4.834 4.350 0.002 0.000 0.287 203 T C -2.823 171.888 174.700 0.018 0.000 0.970 203 T CA -1.091 61.019 62.100 0.017 0.000 0.980 203 T CB 1.305 70.184 68.868 0.017 0.000 0.924 203 T HN 0.023 nan 8.240 nan 0.000 0.456 204 P HA 0.349 nan 4.420 nan 0.000 0.262 204 P C 0.199 177.508 177.300 0.016 0.000 1.182 204 P CA 0.318 63.426 63.100 0.014 0.000 0.761 204 P CB 0.558 32.265 31.700 0.011 0.000 0.795 205 G N 1.011 109.821 108.800 0.017 0.000 2.731 205 G HA2 0.258 4.220 3.960 0.002 0.000 0.309 205 G HA3 0.258 4.220 3.960 0.002 0.000 0.309 205 G C 0.395 175.308 174.900 0.020 0.000 1.273 205 G CA -0.749 44.363 45.100 0.021 0.000 0.798 205 G HN 0.376 nan 8.290 nan 0.000 0.509 206 L N -0.471 120.769 121.223 0.028 0.000 1.978 206 L HA 0.032 4.373 4.340 0.002 0.000 0.218 206 L C 0.566 177.449 176.870 0.021 0.000 1.075 206 L CA 1.551 56.410 54.840 0.031 0.000 0.767 206 L CB -0.331 41.757 42.059 0.048 0.000 0.890 206 L HN 0.257 nan 8.230 nan 0.000 0.434 207 I N -0.807 119.774 120.570 0.017 0.000 2.478 207 I HA 0.253 4.424 4.170 0.002 0.000 0.287 207 I C -0.760 175.345 176.117 -0.020 0.000 1.042 207 I CA -0.527 60.762 61.300 -0.018 0.000 1.067 207 I CB 1.607 39.576 38.000 -0.052 0.000 1.233 207 I HN 0.057 nan 8.210 nan 0.000 0.431 208 N N 5.860 124.543 118.700 -0.028 0.000 2.483 208 N HA 0.713 5.454 4.740 0.002 0.000 0.285 208 N C -0.975 174.509 175.510 -0.044 0.000 1.210 208 N CA -0.570 52.469 53.050 -0.019 0.000 0.931 208 N CB 2.457 40.943 38.487 -0.002 0.000 1.220 208 N HN 0.357 nan 8.380 nan 0.000 0.542 209 L N 0.449 121.657 121.223 -0.025 0.000 2.333 209 L HA 0.352 4.693 4.340 0.002 0.000 0.269 209 L C -0.378 176.493 176.870 0.002 0.000 1.010 209 L CA -1.090 53.729 54.840 -0.036 0.000 0.818 209 L CB 1.769 43.806 42.059 -0.038 0.000 1.306 209 L HN 0.599 nan 8.230 nan 0.000 0.430 210 D N -0.335 120.066 120.400 0.003 0.000 2.253 210 D HA 0.075 4.717 4.640 0.002 0.000 0.249 210 D C 0.700 177.047 176.300 0.078 0.000 1.049 210 D CA -0.511 53.519 54.000 0.050 0.000 0.929 210 D CB 0.929 41.755 40.800 0.042 0.000 1.176 210 D HN 0.464 nan 8.370 nan 0.000 0.437 211 F N 1.785 121.727 119.950 -0.013 0.000 2.154 211 F HA -0.181 4.347 4.527 0.002 0.000 0.301 211 F C 2.196 177.986 175.800 -0.016 0.000 1.087 211 F CA 2.004 59.997 58.000 -0.010 0.000 1.274 211 F CB -0.307 38.687 39.000 -0.010 0.000 1.009 211 F HN 0.470 nan 8.300 nan 0.000 0.485 212 A N 0.271 123.134 122.820 0.073 0.000 1.917 212 A HA -0.245 4.076 4.320 0.002 0.000 0.219 212 A C 1.955 179.457 177.584 -0.136 0.000 1.182 212 A CA 2.187 54.207 52.037 -0.028 0.000 0.633 212 A CB -0.985 18.039 19.000 0.041 0.000 0.819 212 A HN 0.517 nan 8.150 nan 0.000 0.448 213 D N -0.509 119.829 120.400 -0.105 0.000 2.194 213 D HA -0.036 4.605 4.640 0.002 0.000 0.204 213 D C 2.022 178.240 176.300 -0.138 0.000 0.964 213 D CA 1.185 55.124 54.000 -0.101 0.000 0.846 213 D CB -0.392 40.366 40.800 -0.070 0.000 0.962 213 D HN 0.261 nan 8.370 nan 0.000 0.490 214 V N 1.177 120.979 119.914 -0.187 0.000 2.427 214 V HA -0.211 3.910 4.120 0.002 0.000 0.248 214 V C 2.483 178.409 176.094 -0.281 0.000 1.051 214 V CA 1.369 63.548 62.300 -0.200 0.000 1.048 214 V CB -0.387 31.326 31.823 -0.183 0.000 0.666 214 V HN 0.113 nan 8.190 nan 0.000 0.456 215 K N 0.296 120.429 120.400 -0.445 0.000 2.026 215 K HA -0.233 4.088 4.320 0.002 0.000 0.208 215 K C 2.375 178.846 176.600 -0.215 0.000 1.048 215 K CA 2.063 58.104 56.287 -0.411 0.000 0.929 215 K CB -0.425 31.776 32.500 -0.498 0.000 0.713 215 K HN 0.577 nan 8.250 nan 0.000 0.439 216 T N 0.232 114.686 114.554 -0.166 0.000 2.788 216 T HA -0.141 4.211 4.350 0.002 0.000 0.268 216 T C 1.866 176.511 174.700 -0.092 0.000 1.044 216 T CA 1.454 63.491 62.100 -0.106 0.000 1.139 216 T CB -0.405 68.416 68.868 -0.077 0.000 0.867 216 T HN 0.381 nan 8.240 nan 0.000 0.454 217 I N -1.162 119.351 120.570 -0.095 0.000 2.716 217 I HA 0.263 4.434 4.170 0.002 0.000 0.259 217 I C 2.066 178.138 176.117 -0.074 0.000 1.172 217 I CA 0.939 62.195 61.300 -0.074 0.000 1.478 217 I CB -0.539 37.428 38.000 -0.055 0.000 1.104 217 I HN 0.082 nan 8.210 nan 0.000 0.439 218 M N 0.625 120.165 119.600 -0.100 0.000 2.595 218 M HA 0.140 4.621 4.480 0.002 0.000 0.248 218 M C 1.235 177.481 176.300 -0.090 0.000 1.119 218 M CA 0.586 55.828 55.300 -0.095 0.000 1.079 218 M CB -0.885 31.638 32.600 -0.129 0.000 1.472 218 M HN 0.278 nan 8.290 nan 0.000 0.501 219 S N 0.676 116.323 115.700 -0.088 0.000 2.618 219 S HA 0.158 4.629 4.470 0.002 0.000 0.242 219 S C 0.410 174.978 174.600 -0.053 0.000 0.972 219 S CA -0.416 57.742 58.200 -0.068 0.000 1.004 219 S CB -0.313 62.847 63.200 -0.067 0.000 0.778 219 S HN 0.367 nan 8.310 nan 0.000 0.459 220 N N 2.804 121.474 118.700 -0.050 0.000 2.467 220 N HA 0.157 4.898 4.740 0.002 0.000 0.262 220 N C -0.055 175.437 175.510 -0.031 0.000 1.234 220 N CA 0.067 53.092 53.050 -0.043 0.000 0.952 220 N CB 0.440 38.899 38.487 -0.048 0.000 1.158 220 N HN 0.224 nan 8.380 nan 0.000 0.463 221 K N 0.565 120.949 120.400 -0.028 0.000 2.156 221 K HA 0.501 4.822 4.320 0.002 0.000 0.271 221 K C 0.230 176.826 176.600 -0.008 0.000 0.995 221 K CA -0.217 56.060 56.287 -0.017 0.000 0.890 221 K CB 0.418 32.908 32.500 -0.017 0.000 1.073 221 K HN 0.716 nan 8.250 nan 0.000 0.454 222 G N 1.582 110.385 108.800 0.005 0.000 2.447 222 G HA2 -0.185 3.776 3.960 0.002 0.000 0.220 222 G HA3 -0.185 3.776 3.960 0.002 0.000 0.220 222 G C -1.043 173.872 174.900 0.025 0.000 1.261 222 G CA -0.314 44.800 45.100 0.025 0.000 1.000 222 G HN 0.748 nan 8.290 nan 0.000 0.515 223 S N -0.533 115.191 115.700 0.041 0.000 2.681 223 S HA 0.941 5.412 4.470 0.002 0.000 0.299 223 S C 0.318 174.947 174.600 0.049 0.000 1.113 223 S CA 0.414 58.624 58.200 0.018 0.000 1.013 223 S CB 1.844 65.031 63.200 -0.021 0.000 1.076 223 S HN 2.361 nan 8.310 nan 0.000 0.534 224 A N 0.809 123.640 122.820 0.019 0.000 2.294 224 A HA 0.825 5.146 4.320 0.002 0.000 0.330 224 A C -0.562 177.001 177.584 -0.035 0.000 1.133 224 A CA -0.949 51.110 52.037 0.037 0.000 0.836 224 A CB 0.345 19.362 19.000 0.027 0.000 1.190 224 A HN 0.827 nan 8.150 nan 0.000 0.492 225 L N 0.720 121.927 121.223 -0.028 0.000 2.323 225 L HA 0.704 5.045 4.340 0.002 0.000 0.265 225 L C -0.276 176.575 176.870 -0.031 0.000 1.012 225 L CA -0.386 54.392 54.840 -0.104 0.000 0.820 225 L CB 2.047 43.978 42.059 -0.214 0.000 1.334 225 L HN 0.822 nan 8.230 nan 0.000 0.427 226 M N 0.786 120.362 119.600 -0.041 0.000 2.326 226 M HA 0.671 5.152 4.480 0.002 0.000 0.292 226 M C -1.090 175.200 176.300 -0.017 0.000 1.081 226 M CA -0.316 54.976 55.300 -0.013 0.000 0.919 226 M CB 2.279 34.876 32.600 -0.005 0.000 1.634 226 M HN 0.652 nan 8.290 nan 0.000 0.451 227 G N 4.278 113.076 108.800 -0.003 0.000 2.542 227 G HA2 0.741 4.702 3.960 0.002 0.000 0.311 227 G HA3 0.741 4.702 3.960 0.002 0.000 0.311 227 G C -1.848 173.055 174.900 0.005 0.000 1.298 227 G CA -0.461 44.639 45.100 -0.001 0.000 0.973 227 G HN 0.595 nan 8.290 nan 0.000 0.487 228 I N 0.662 121.235 120.570 0.004 0.000 2.509 228 I HA 0.707 4.878 4.170 0.002 0.000 0.293 228 I C 0.456 176.577 176.117 0.007 0.000 1.020 228 I CA -0.419 60.885 61.300 0.007 0.000 1.088 228 I CB 2.494 40.498 38.000 0.007 0.000 1.267 228 I HN 0.651 nan 8.210 nan 0.000 0.430 229 G N 6.283 115.088 108.800 0.008 0.000 2.662 229 G HA2 0.811 4.772 3.960 0.002 0.000 0.302 229 G HA3 0.811 4.772 3.960 0.002 0.000 0.302 229 G C -1.325 173.581 174.900 0.009 0.000 1.389 229 G CA -0.352 44.752 45.100 0.008 0.000 0.998 229 G HN 0.423 nan 8.290 nan 0.000 0.502 230 I N 0.925 121.501 120.570 0.009 0.000 2.582 230 I HA 0.744 4.916 4.170 0.002 0.000 0.292 230 I C 0.012 176.135 176.117 0.010 0.000 1.066 230 I CA -0.813 60.494 61.300 0.010 0.000 1.053 230 I CB 2.322 40.328 38.000 0.011 0.000 1.241 230 I HN 0.742 nan 8.210 nan 0.000 0.421 231 A N 3.296 126.122 122.820 0.011 0.000 2.610 231 A HA 0.902 5.223 4.320 0.002 0.000 0.291 231 A C -0.704 176.887 177.584 0.012 0.000 1.086 231 A CA -0.515 51.529 52.037 0.011 0.000 0.677 231 A CB 2.032 21.038 19.000 0.010 0.000 1.278 231 A HN 0.680 nan 8.150 nan 0.000 0.414 232 T N -1.839 112.722 114.554 0.012 0.000 2.887 232 T HA 0.940 5.291 4.350 0.002 0.000 0.292 232 T C 0.511 175.219 174.700 0.014 0.000 1.087 232 T CA 0.256 62.364 62.100 0.014 0.000 1.009 232 T CB 1.165 70.041 68.868 0.012 0.000 1.203 232 T HN 2.813 nan 8.240 nan 0.000 0.518 233 G N 0.346 109.155 108.800 0.015 0.000 2.627 233 G HA2 -0.164 3.797 3.960 0.002 0.000 0.214 233 G HA3 -0.164 3.797 3.960 0.002 0.000 0.214 233 G C 0.400 175.311 174.900 0.019 0.000 1.331 233 G CA 0.390 45.499 45.100 0.015 0.000 0.891 233 G HN 0.989 nan 8.290 nan 0.000 0.539 234 E N -0.396 119.816 120.200 0.020 0.000 2.023 234 E HA -0.167 4.184 4.350 0.002 0.000 0.196 234 E C 1.561 178.181 176.600 0.032 0.000 1.003 234 E CA 1.490 57.905 56.400 0.026 0.000 0.809 234 E CB -0.036 29.678 29.700 0.024 0.000 0.755 234 E HN 0.327 nan 8.360 nan 0.000 0.449 235 N N 0.037 118.752 118.700 0.026 0.000 2.558 235 N HA 0.014 4.755 4.740 0.002 0.000 0.281 235 N C 0.850 176.371 175.510 0.018 0.000 1.219 235 N CA -0.111 52.954 53.050 0.025 0.000 0.942 235 N CB 0.007 38.505 38.487 0.019 0.000 1.241 235 N HN 0.186 nan 8.380 nan 0.000 0.511 236 R N -0.905 119.607 120.500 0.021 0.000 2.096 236 R HA -0.003 4.338 4.340 0.002 0.000 0.235 236 R C 1.749 178.056 176.300 0.011 0.000 1.127 236 R CA 1.379 57.488 56.100 0.016 0.000 0.968 236 R CB -0.494 29.818 30.300 0.020 0.000 0.861 236 R HN 0.109 nan 8.270 nan 0.000 0.440 237 A N 2.031 124.858 122.820 0.012 0.000 1.851 237 A HA -0.117 4.205 4.320 0.002 0.000 0.216 237 A C 2.625 180.197 177.584 -0.019 0.000 1.195 237 A CA 2.026 54.061 52.037 -0.003 0.000 0.622 237 A CB -1.060 17.936 19.000 -0.006 0.000 0.831 237 A HN 0.535 nan 8.150 nan 0.000 0.444 238 A N -0.482 122.325 122.820 -0.021 0.000 1.902 238 A HA -0.140 4.181 4.320 0.002 0.000 0.217 238 A C 2.007 179.581 177.584 -0.017 0.000 1.181 238 A CA 2.208 54.228 52.037 -0.029 0.000 0.623 238 A CB -0.543 18.441 19.000 -0.027 0.000 0.818 238 A HN 0.656 nan 8.150 nan 0.000 0.443 239 E N 0.325 120.521 120.200 -0.006 0.000 2.047 239 E HA -0.039 4.313 4.350 0.002 0.000 0.191 239 E C 1.978 178.577 176.600 -0.001 0.000 0.987 239 E CA 1.677 58.077 56.400 -0.001 0.000 0.799 239 E CB -0.498 29.205 29.700 0.004 0.000 0.752 239 E HN 0.431 nan 8.360 nan 0.000 0.449 240 A N 1.145 123.965 122.820 -0.001 0.000 1.883 240 A HA -0.137 4.184 4.320 0.002 0.000 0.217 240 A C 2.521 180.103 177.584 -0.004 0.000 1.186 240 A CA 2.450 54.487 52.037 0.001 0.000 0.624 240 A CB -1.294 17.708 19.000 0.003 0.000 0.822 240 A HN 0.458 nan 8.150 nan 0.000 0.444 241 A N -0.467 122.344 122.820 -0.014 0.000 1.908 241 A HA -0.194 4.128 4.320 0.002 0.000 0.218 241 A C 2.123 179.699 177.584 -0.013 0.000 1.181 241 A CA 1.984 54.008 52.037 -0.021 0.000 0.627 241 A CB -0.470 18.505 19.000 -0.042 0.000 0.818 241 A HN 0.551 nan 8.150 nan 0.000 0.445 242 K N -0.325 120.069 120.400 -0.010 0.000 2.097 242 K HA -0.131 4.191 4.320 0.002 0.000 0.206 242 K C 2.075 178.678 176.600 0.005 0.000 1.049 242 K CA 1.672 57.958 56.287 -0.002 0.000 0.933 242 K CB -0.129 32.370 32.500 -0.001 0.000 0.717 242 K HN 0.446 nan 8.250 nan 0.000 0.442 243 K N 0.131 120.533 120.400 0.005 0.000 2.097 243 K HA -0.077 4.245 4.320 0.002 0.000 0.205 243 K C 2.141 178.746 176.600 0.008 0.000 1.050 243 K CA 1.133 57.424 56.287 0.008 0.000 0.938 243 K CB -0.065 32.440 32.500 0.008 0.000 0.718 243 K HN 0.114 nan 8.250 nan 0.000 0.442 244 A N 1.953 124.776 122.820 0.005 0.000 1.902 244 A HA -0.139 4.183 4.320 0.002 0.000 0.217 244 A C 2.140 179.728 177.584 0.007 0.000 1.181 244 A CA 1.523 53.563 52.037 0.005 0.000 0.623 244 A CB -0.743 18.259 19.000 0.003 0.000 0.818 244 A HN 0.467 nan 8.150 nan 0.000 0.443 245 I N -2.016 118.558 120.570 0.008 0.000 3.111 245 I HA 0.002 4.173 4.170 0.002 0.000 0.272 245 I C 1.447 177.577 176.117 0.021 0.000 1.268 245 I CA 1.494 62.803 61.300 0.015 0.000 1.467 245 I CB -0.025 37.983 38.000 0.013 0.000 1.087 245 I HN 0.279 nan 8.210 nan 0.000 0.467 246 S N -0.172 115.539 115.700 0.019 0.000 2.663 246 S HA 0.202 4.673 4.470 0.002 0.000 0.243 246 S C 0.708 175.320 174.600 0.020 0.000 1.009 246 S CA -0.357 57.858 58.200 0.024 0.000 0.988 246 S CB -0.374 62.842 63.200 0.027 0.000 0.896 246 S HN 0.422 nan 8.310 nan 0.000 0.502 247 S N 2.724 118.431 115.700 0.012 0.000 2.549 247 S HA 0.242 4.713 4.470 0.002 0.000 0.286 247 S C -1.482 173.122 174.600 0.006 0.000 1.314 247 S CA -0.881 57.324 58.200 0.008 0.000 1.062 247 S CB 0.563 63.764 63.200 0.003 0.000 0.865 247 S HN 0.139 nan 8.310 nan 0.000 0.498 248 P HA -0.095 nan 4.420 nan 0.000 0.220 248 P C 1.098 178.393 177.300 -0.008 0.000 1.144 248 P CA 1.076 64.180 63.100 0.006 0.000 0.800 248 P CB -0.008 31.699 31.700 0.011 0.000 0.772 249 L N -2.468 118.747 121.223 -0.014 0.000 2.275 249 L HA -0.087 4.254 4.340 0.002 0.000 0.215 249 L C 0.823 177.667 176.870 -0.045 0.000 1.119 249 L CA 0.168 54.991 54.840 -0.029 0.000 0.790 249 L CB -0.746 41.299 42.059 -0.025 0.000 0.919 249 L HN 0.031 nan 8.230 nan 0.000 0.443 250 L N 0.898 122.096 121.223 -0.043 0.000 2.477 250 L HA -0.040 4.301 4.340 0.002 0.000 0.272 250 L C 1.221 178.039 176.870 -0.087 0.000 1.157 250 L CA 0.733 55.528 54.840 -0.074 0.000 0.889 250 L CB 0.542 42.571 42.059 -0.051 0.000 1.158 250 L HN 0.010 nan 8.230 nan 0.000 0.473 251 E N 2.281 122.392 120.200 -0.148 0.000 2.479 251 E HA 0.389 4.740 4.350 0.002 0.000 0.193 251 E C -0.277 176.240 176.600 -0.138 0.000 1.049 251 E CA 0.392 56.721 56.400 -0.118 0.000 0.870 251 E CB 0.444 30.073 29.700 -0.118 0.000 0.944 251 E HN 0.649 nan 8.360 nan 0.000 0.492 252 A N -0.727 121.930 122.820 -0.271 0.000 2.601 252 A HA 0.759 5.080 4.320 0.002 0.000 0.291 252 A C -0.935 176.530 177.584 -0.199 0.000 1.075 252 A CA -0.426 51.446 52.037 -0.275 0.000 0.671 252 A CB 0.634 19.190 19.000 -0.740 0.000 1.277 252 A HN 0.098 nan 8.150 nan 0.000 0.417 253 A N 0.380 123.204 122.820 0.006 0.000 2.531 253 A HA 0.390 4.711 4.320 0.002 0.000 0.236 253 A C 1.125 178.819 177.584 0.184 0.000 1.062 253 A CA 0.398 52.500 52.037 0.109 0.000 0.760 253 A CB -0.262 18.861 19.000 0.204 0.000 0.995 253 A HN 1.729 nan 8.150 nan 0.000 0.501 254 I N 0.864 121.527 120.570 0.154 0.000 2.700 254 I HA -0.198 3.973 4.170 0.002 0.000 0.261 254 I C 1.415 177.593 176.117 0.102 0.000 1.219 254 I CA 1.978 63.387 61.300 0.181 0.000 1.463 254 I CB -0.218 37.834 38.000 0.088 0.000 1.092 254 I HN 0.858 nan 8.210 nan 0.000 0.452 255 D N 0.172 120.638 120.400 0.110 0.000 2.371 255 D HA -0.089 4.552 4.640 0.002 0.000 0.221 255 D C 1.814 178.090 176.300 -0.040 0.000 0.986 255 D CA 0.912 54.950 54.000 0.064 0.000 0.899 255 D CB -0.768 40.127 40.800 0.158 0.000 0.902 255 D HN 0.349 nan 8.370 nan 0.000 0.530 256 G N -0.548 108.105 108.800 -0.245 0.000 3.042 256 G HA2 0.343 4.304 3.960 0.002 0.000 0.212 256 G HA3 0.343 4.304 3.960 0.002 0.000 0.212 256 G C 0.556 174.571 174.900 -1.474 0.000 1.166 256 G CA 0.106 44.775 45.100 -0.719 0.000 0.767 256 G HN 0.516 nan 8.290 nan 0.000 0.546 257 A N -0.207 121.881 122.820 -1.221 0.000 2.340 257 A HA 0.505 4.826 4.320 0.002 0.000 0.268 257 A C 1.084 178.403 177.584 -0.442 0.000 1.100 257 A CA -0.273 51.229 52.037 -0.891 0.000 0.803 257 A CB 0.688 19.461 19.000 -0.379 0.000 1.043 257 A HN 0.315 nan 8.150 nan 0.000 0.488 258 Q N 0.896 120.503 119.800 -0.322 0.000 2.212 258 Q HA 0.138 4.479 4.340 0.002 0.000 0.199 258 Q C 0.888 176.814 176.000 -0.123 0.000 0.950 258 Q CA 0.927 56.621 55.803 -0.181 0.000 0.863 258 Q CB 0.261 28.915 28.738 -0.140 0.000 0.944 258 Q HN 0.862 nan 8.270 nan 0.000 0.465 259 G N -0.484 108.249 108.800 -0.111 0.000 2.563 259 G HA2 0.563 4.524 3.960 0.002 0.000 0.302 259 G HA3 0.563 4.524 3.960 0.002 0.000 0.302 259 G C -1.595 173.281 174.900 -0.040 0.000 1.301 259 G CA -0.340 44.722 45.100 -0.063 0.000 0.965 259 G HN -0.048 nan 8.290 nan 0.000 0.480 260 V N 1.409 121.315 119.914 -0.013 0.000 2.686 260 V HA 0.542 4.664 4.120 0.002 0.000 0.306 260 V C -0.680 175.434 176.094 0.034 0.000 1.065 260 V CA -0.685 61.622 62.300 0.012 0.000 0.894 260 V CB 1.773 33.602 31.823 0.011 0.000 1.004 260 V HN 0.769 nan 8.190 nan 0.000 0.424 261 L N 5.521 126.768 121.223 0.041 0.000 2.333 261 L HA 0.733 5.074 4.340 0.002 0.000 0.280 261 L C -0.605 176.309 176.870 0.072 0.000 1.004 261 L CA -0.355 54.520 54.840 0.060 0.000 0.820 261 L CB 1.440 43.525 42.059 0.043 0.000 1.247 261 L HN 0.792 nan 8.230 nan 0.000 0.416 262 M N 5.712 125.380 119.600 0.112 0.000 2.125 262 M HA 0.356 4.837 4.480 0.002 0.000 0.321 262 M C -1.363 175.012 176.300 0.124 0.000 0.983 262 M CA -0.484 54.876 55.300 0.100 0.000 0.934 262 M CB 1.172 33.818 32.600 0.076 0.000 1.542 262 M HN 0.599 nan 8.290 nan 0.000 0.424 263 N N 6.081 124.830 118.700 0.082 0.000 2.425 263 N HA 0.379 5.120 4.740 0.002 0.000 0.268 263 N C -1.790 173.757 175.510 0.062 0.000 0.991 263 N CA -0.200 52.896 53.050 0.077 0.000 0.931 263 N CB 1.240 39.759 38.487 0.054 0.000 1.130 263 N HN 0.897 nan 8.380 nan 0.000 0.493 264 I N 2.773 123.387 120.570 0.073 0.000 2.362 264 I HA 0.334 4.505 4.170 0.002 0.000 0.289 264 I C -0.885 175.262 176.117 0.050 0.000 0.994 264 I CA -0.281 61.050 61.300 0.051 0.000 1.158 264 I CB 1.215 39.241 38.000 0.043 0.000 1.315 264 I HN 0.340 nan 8.210 nan 0.000 0.451 265 T N 5.818 120.394 114.554 0.037 0.000 2.841 265 T HA 0.713 5.064 4.350 0.002 0.000 0.285 265 T C -0.060 174.658 174.700 0.029 0.000 0.991 265 T CA -0.525 61.595 62.100 0.034 0.000 0.966 265 T CB 1.670 70.555 68.868 0.028 0.000 0.962 265 T HN 0.829 nan 8.240 nan 0.000 0.438 266 G N 1.226 110.044 108.800 0.030 0.000 3.135 266 G HA2 0.778 4.739 3.960 0.002 0.000 0.278 266 G HA3 0.778 4.739 3.960 0.002 0.000 0.278 266 G C 0.009 174.924 174.900 0.025 0.000 1.302 266 G CA -0.352 44.764 45.100 0.027 0.000 0.880 266 G HN 0.875 nan 8.290 nan 0.000 0.574 267 G N -1.574 107.240 108.800 0.023 0.000 2.525 267 G HA2 0.415 4.376 3.960 0.002 0.000 0.287 267 G HA3 0.415 4.376 3.960 0.002 0.000 0.287 267 G C 1.297 176.211 174.900 0.023 0.000 1.350 267 G CA 0.910 46.022 45.100 0.021 0.000 1.039 267 G HN 0.987 nan 8.290 nan 0.000 0.513 268 T N -0.539 114.026 114.554 0.020 0.000 2.929 268 T HA -0.172 4.179 4.350 0.002 0.000 0.271 268 T C 1.498 176.211 174.700 0.022 0.000 1.085 268 T CA 1.120 63.232 62.100 0.020 0.000 1.125 268 T CB -0.303 68.575 68.868 0.016 0.000 0.874 268 T HN 0.572 nan 8.240 nan 0.000 0.494 269 N N 1.453 120.166 118.700 0.021 0.000 2.530 269 N HA 0.100 4.841 4.740 0.002 0.000 0.216 269 N C -0.322 175.207 175.510 0.032 0.000 1.315 269 N CA -0.156 52.907 53.050 0.022 0.000 0.858 269 N CB -0.460 38.038 38.487 0.019 0.000 1.138 269 N HN 0.404 nan 8.380 nan 0.000 0.473 270 L N 0.548 121.793 121.223 0.037 0.000 2.343 270 L HA 0.457 4.798 4.340 0.002 0.000 0.278 270 L C -0.338 176.568 176.870 0.060 0.000 0.996 270 L CA -0.464 54.406 54.840 0.050 0.000 0.831 270 L CB 1.614 43.701 42.059 0.046 0.000 1.232 270 L HN 0.229 nan 8.230 nan 0.000 0.413 271 S N 3.802 119.550 115.700 0.081 0.000 2.690 271 S HA 0.348 4.819 4.470 0.002 0.000 0.291 271 S C 1.109 175.779 174.600 0.117 0.000 1.138 271 S CA -0.592 57.665 58.200 0.095 0.000 1.013 271 S CB 1.286 64.553 63.200 0.112 0.000 1.053 271 S HN 0.872 nan 8.310 nan 0.000 0.539 272 L N 0.644 121.936 121.223 0.115 0.000 2.137 272 L HA -0.159 4.183 4.340 0.002 0.000 0.213 272 L C 2.167 179.120 176.870 0.139 0.000 1.085 272 L CA 1.793 56.707 54.840 0.122 0.000 0.760 272 L CB -0.507 41.617 42.059 0.109 0.000 0.893 272 L HN 0.908 nan 8.230 nan 0.000 0.434 273 Y N 0.544 120.863 120.300 0.031 0.000 2.242 273 Y HA -0.232 4.319 4.550 0.002 0.000 0.291 273 Y C 2.392 178.299 175.900 0.012 0.000 1.137 273 Y CA 2.063 60.175 58.100 0.020 0.000 1.181 273 Y CB -0.064 38.405 38.460 0.015 0.000 0.989 273 Y HN 0.313 nan 8.280 nan 0.000 0.527 274 E N -0.790 119.514 120.200 0.173 0.000 2.107 274 E HA -0.141 4.210 4.350 0.002 0.000 0.191 274 E C 2.232 178.824 176.600 -0.014 0.000 0.982 274 E CA 1.166 57.605 56.400 0.067 0.000 0.809 274 E CB -0.088 29.674 29.700 0.103 0.000 0.756 274 E HN 0.327 nan 8.360 nan 0.000 0.459 275 V N 1.281 121.206 119.914 0.018 0.000 2.252 275 V HA -0.340 3.781 4.120 0.002 0.000 0.249 275 V C 2.451 178.484 176.094 -0.103 0.000 1.056 275 V CA 2.109 64.412 62.300 0.005 0.000 1.022 275 V CB -0.548 31.338 31.823 0.106 0.000 0.641 275 V HN 0.292 nan 8.190 nan 0.000 0.445 276 Q N -0.682 119.055 119.800 -0.106 0.000 2.135 276 Q HA -0.293 4.048 4.340 0.002 0.000 0.204 276 Q C 2.280 178.142 176.000 -0.230 0.000 0.981 276 Q CA 2.019 57.711 55.803 -0.185 0.000 0.856 276 Q CB -0.090 28.562 28.738 -0.144 0.000 0.902 276 Q HN 0.640 nan 8.270 nan 0.000 0.425 277 E N -0.223 119.835 120.200 -0.236 0.000 2.085 277 E HA -0.199 4.152 4.350 0.002 0.000 0.194 277 E C 1.588 178.096 176.600 -0.154 0.000 0.994 277 E CA 1.539 57.816 56.400 -0.204 0.000 0.801 277 E CB -0.204 29.384 29.700 -0.187 0.000 0.743 277 E HN 0.458 nan 8.360 nan 0.000 0.453 278 A N 0.232 122.964 122.820 -0.146 0.000 1.898 278 A HA 0.082 4.403 4.320 0.002 0.000 0.214 278 A C 2.363 179.831 177.584 -0.194 0.000 1.183 278 A CA 1.555 53.512 52.037 -0.132 0.000 0.622 278 A CB -0.787 18.155 19.000 -0.095 0.000 0.824 278 A HN 0.319 nan 8.150 nan 0.000 0.444 279 A N 0.414 123.040 122.820 -0.322 0.000 1.908 279 A HA -0.229 4.092 4.320 0.002 0.000 0.218 279 A C 1.730 179.137 177.584 -0.296 0.000 1.181 279 A CA 2.037 53.784 52.037 -0.485 0.000 0.627 279 A CB -0.647 17.772 19.000 -0.968 0.000 0.818 279 A HN 0.454 nan 8.150 nan 0.000 0.445 280 D N -0.138 120.127 120.400 -0.225 0.000 2.117 280 D HA -0.121 4.520 4.640 0.002 0.000 0.197 280 D C 1.785 178.021 176.300 -0.107 0.000 0.987 280 D CA 1.204 55.117 54.000 -0.146 0.000 0.829 280 D CB -0.335 40.390 40.800 -0.126 0.000 0.961 280 D HN 0.532 nan 8.370 nan 0.000 0.460 281 I N 0.218 120.726 120.570 -0.103 0.000 2.252 281 I HA -0.206 3.965 4.170 0.002 0.000 0.245 281 I C 2.363 178.444 176.117 -0.059 0.000 1.102 281 I CA 0.508 61.767 61.300 -0.068 0.000 1.385 281 I CB 0.017 37.983 38.000 -0.057 0.000 1.064 281 I HN -0.123 nan 8.210 nan 0.000 0.414 282 V N 0.861 120.727 119.914 -0.079 0.000 2.343 282 V HA -0.290 3.832 4.120 0.002 0.000 0.247 282 V C 2.704 178.768 176.094 -0.050 0.000 1.051 282 V CA 1.879 64.143 62.300 -0.060 0.000 1.036 282 V CB -1.105 30.674 31.823 -0.073 0.000 0.654 282 V HN 0.493 nan 8.190 nan 0.000 0.451 283 A N 0.086 122.863 122.820 -0.071 0.000 1.908 283 A HA -0.254 4.067 4.320 0.002 0.000 0.218 283 A C 2.479 180.045 177.584 -0.030 0.000 1.181 283 A CA 2.358 54.366 52.037 -0.048 0.000 0.627 283 A CB -0.882 18.083 19.000 -0.058 0.000 0.818 283 A HN 0.529 nan 8.150 nan 0.000 0.445 284 S N -0.119 115.562 115.700 -0.032 0.000 2.389 284 S HA -0.196 4.275 4.470 0.002 0.000 0.231 284 S C 2.022 176.621 174.600 -0.002 0.000 1.052 284 S CA 1.605 59.794 58.200 -0.017 0.000 1.053 284 S CB -0.442 62.748 63.200 -0.017 0.000 0.886 284 S HN 0.900 nan 8.310 nan 0.000 0.456 285 A N 0.403 123.224 122.820 0.001 0.000 2.238 285 A HA 0.399 4.720 4.320 0.002 0.000 0.210 285 A C 1.038 178.638 177.584 0.026 0.000 1.179 285 A CA -0.108 51.941 52.037 0.021 0.000 0.827 285 A CB 0.127 19.140 19.000 0.021 0.000 0.856 285 A HN 0.341 nan 8.150 nan 0.000 0.488 286 S N -0.019 115.686 115.700 0.008 0.000 2.651 286 S HA 0.362 4.833 4.470 0.002 0.000 0.291 286 S C -0.465 174.135 174.600 -0.001 0.000 1.141 286 S CA -0.611 57.589 58.200 -0.000 0.000 1.027 286 S CB 1.275 64.468 63.200 -0.013 0.000 1.043 286 S HN 0.499 nan 8.310 nan 0.000 0.530 287 D N 0.636 121.029 120.400 -0.013 0.000 2.399 287 D HA 0.053 4.694 4.640 0.002 0.000 0.241 287 D C 1.347 177.637 176.300 -0.016 0.000 1.133 287 D CA 0.092 54.085 54.000 -0.011 0.000 0.890 287 D CB 0.638 41.419 40.800 -0.032 0.000 1.201 287 D HN 0.505 nan 8.370 nan 0.000 0.432 288 Q N 1.836 121.629 119.800 -0.011 0.000 2.197 288 Q HA -0.175 4.166 4.340 0.002 0.000 0.207 288 Q C 0.351 176.342 176.000 -0.016 0.000 0.984 288 Q CA 1.096 56.892 55.803 -0.012 0.000 0.869 288 Q CB 0.028 28.760 28.738 -0.010 0.000 0.906 288 Q HN 0.570 nan 8.270 nan 0.000 0.426 289 D N 0.521 120.908 120.400 -0.022 0.000 2.340 289 D HA 0.090 4.731 4.640 0.002 0.000 0.217 289 D C 0.296 176.575 176.300 -0.034 0.000 1.081 289 D CA -0.033 53.951 54.000 -0.026 0.000 0.842 289 D CB 0.477 41.260 40.800 -0.028 0.000 0.934 289 D HN 0.010 nan 8.370 nan 0.000 0.511 290 V N 1.681 121.572 119.914 -0.038 0.000 3.032 290 V HA -0.072 4.049 4.120 0.002 0.000 0.307 290 V C 0.302 176.378 176.094 -0.029 0.000 1.097 290 V CA -0.019 62.254 62.300 -0.046 0.000 1.191 290 V CB 1.007 32.802 31.823 -0.046 0.000 0.964 290 V HN 0.029 nan 8.190 nan 0.000 0.494 291 N N 6.008 124.688 118.700 -0.033 0.000 2.500 291 N HA 0.299 5.041 4.740 0.002 0.000 0.236 291 N C -0.697 174.810 175.510 -0.005 0.000 1.022 291 N CA -0.185 52.853 53.050 -0.020 0.000 0.935 291 N CB 0.623 39.091 38.487 -0.031 0.000 1.147 291 N HN 0.788 nan 8.380 nan 0.000 0.512 292 M N 5.884 125.497 119.600 0.022 0.000 2.205 292 M HA 0.497 4.978 4.480 0.002 0.000 0.344 292 M C -0.996 175.365 176.300 0.102 0.000 1.085 292 M CA -0.720 54.616 55.300 0.060 0.000 1.001 292 M CB 0.852 33.494 32.600 0.070 0.000 1.626 292 M HN 0.485 nan 8.290 nan 0.000 0.442 293 I N 1.979 122.615 120.570 0.111 0.000 2.828 293 I HA 0.886 5.057 4.170 0.002 0.000 0.302 293 I C -1.678 174.553 176.117 0.191 0.000 1.101 293 I CA -0.904 60.444 61.300 0.079 0.000 1.031 293 I CB 2.284 40.275 38.000 -0.014 0.000 1.231 293 I HN 0.871 nan 8.210 nan 0.000 0.427 294 F N 1.381 121.327 119.950 -0.007 0.000 2.668 294 F HA 0.978 5.506 4.527 0.002 0.000 0.309 294 F C -0.475 175.326 175.800 0.002 0.000 1.117 294 F CA -0.519 57.480 58.000 -0.002 0.000 0.951 294 F CB 1.351 40.349 39.000 -0.004 0.000 1.323 294 F HN 0.812 nan 8.300 nan 0.000 0.451 295 G N -0.128 108.758 108.800 0.143 0.000 2.727 295 G HA2 0.618 4.580 3.960 0.002 0.000 0.289 295 G HA3 0.618 4.580 3.960 0.002 0.000 0.289 295 G C -2.065 172.914 174.900 0.133 0.000 1.418 295 G CA -0.952 44.180 45.100 0.054 0.000 0.818 295 G HN 0.937 nan 8.290 nan 0.000 0.486 296 S N -1.446 114.305 115.700 0.084 0.000 2.533 296 S HA 0.706 5.177 4.470 0.002 0.000 0.271 296 S C -0.981 173.650 174.600 0.052 0.000 1.143 296 S CA -0.120 58.129 58.200 0.081 0.000 0.891 296 S CB 1.419 64.678 63.200 0.099 0.000 1.105 296 S HN 1.885 nan 8.310 nan 0.000 0.468 297 V N 2.604 122.545 119.914 0.045 0.000 2.925 297 V HA 0.724 4.846 4.120 0.002 0.000 0.311 297 V C -0.951 175.163 176.094 0.032 0.000 1.104 297 V CA -0.914 61.407 62.300 0.034 0.000 0.954 297 V CB 1.696 33.536 31.823 0.029 0.000 1.022 297 V HN 0.806 nan 8.190 nan 0.000 0.427 298 I N 3.458 124.045 120.570 0.028 0.000 2.566 298 I HA 0.575 4.746 4.170 0.002 0.000 0.303 298 I C -0.331 175.799 176.117 0.022 0.000 0.983 298 I CA -0.030 61.285 61.300 0.026 0.000 1.235 298 I CB 1.708 39.723 38.000 0.024 0.000 1.386 298 I HN 0.957 nan 8.210 nan 0.000 0.494 299 N N 3.585 122.298 118.700 0.021 0.000 2.655 299 N HA 0.111 4.852 4.740 0.002 0.000 0.277 299 N C 0.153 175.673 175.510 0.017 0.000 1.177 299 N CA -0.189 52.873 53.050 0.018 0.000 0.882 299 N CB 1.315 39.813 38.487 0.018 0.000 1.481 299 N HN 0.396 nan 8.380 nan 0.000 0.547 300 E N 1.758 121.967 120.200 0.015 0.000 2.153 300 E HA -0.038 4.313 4.350 0.002 0.000 0.194 300 E C 0.959 177.566 176.600 0.012 0.000 0.988 300 E CA 1.219 57.627 56.400 0.013 0.000 0.811 300 E CB 0.177 29.884 29.700 0.012 0.000 0.746 300 E HN 0.561 nan 8.360 nan 0.000 0.466 301 N N 0.107 118.815 118.700 0.012 0.000 2.061 301 N HA -0.134 4.607 4.740 0.002 0.000 0.193 301 N C 0.054 175.571 175.510 0.012 0.000 1.030 301 N CA 0.721 53.778 53.050 0.011 0.000 0.856 301 N CB -0.288 38.205 38.487 0.011 0.000 1.023 301 N HN 0.177 nan 8.380 nan 0.000 0.424 302 L N 1.433 122.664 121.223 0.013 0.000 2.418 302 L HA 0.046 4.387 4.340 0.002 0.000 0.274 302 L C 1.300 178.178 176.870 0.014 0.000 1.135 302 L CA 0.031 54.879 54.840 0.014 0.000 0.870 302 L CB 0.701 42.769 42.059 0.015 0.000 1.154 302 L HN 0.127 nan 8.230 nan 0.000 0.462 303 K N 1.804 122.211 120.400 0.013 0.000 2.139 303 K HA -0.013 4.308 4.320 0.002 0.000 0.217 303 K C 0.837 177.445 176.600 0.013 0.000 1.025 303 K CA 0.769 57.064 56.287 0.012 0.000 0.947 303 K CB 0.118 32.624 32.500 0.010 0.000 0.897 303 K HN 0.732 nan 8.250 nan 0.000 0.457 304 D N 0.517 120.925 120.400 0.013 0.000 2.388 304 D HA -0.012 4.630 4.640 0.002 0.000 0.221 304 D C -0.258 176.051 176.300 0.015 0.000 1.133 304 D CA 0.021 54.029 54.000 0.014 0.000 0.831 304 D CB 0.070 40.877 40.800 0.012 0.000 0.962 304 D HN 0.187 nan 8.370 nan 0.000 0.502 305 E N 0.997 121.206 120.200 0.015 0.000 2.183 305 E HA 0.483 4.834 4.350 0.002 0.000 0.271 305 E C -0.640 175.970 176.600 0.017 0.000 0.919 305 E CA -0.974 55.435 56.400 0.015 0.000 0.781 305 E CB 1.692 31.400 29.700 0.013 0.000 1.140 305 E HN 0.283 nan 8.360 nan 0.000 0.402 306 I N 0.631 121.211 120.570 0.017 0.000 2.603 306 I HA 0.594 4.765 4.170 0.002 0.000 0.300 306 I C -1.332 174.794 176.117 0.015 0.000 1.017 306 I CA -0.979 60.332 61.300 0.018 0.000 1.098 306 I CB 2.047 40.059 38.000 0.020 0.000 1.279 306 I HN 0.182 nan 8.210 nan 0.000 0.437 307 V N 5.801 125.725 119.914 0.017 0.000 2.448 307 V HA 0.461 4.582 4.120 0.002 0.000 0.295 307 V C -0.168 175.936 176.094 0.016 0.000 1.025 307 V CA -0.649 61.660 62.300 0.015 0.000 0.859 307 V CB 1.583 33.415 31.823 0.015 0.000 0.988 307 V HN 0.608 nan 8.190 nan 0.000 0.431 308 V N 4.023 123.945 119.914 0.013 0.000 2.384 308 V HA 0.489 4.610 4.120 0.002 0.000 0.287 308 V C 0.202 176.304 176.094 0.014 0.000 1.020 308 V CA -0.199 62.109 62.300 0.012 0.000 0.850 308 V CB 2.062 33.886 31.823 0.002 0.000 0.987 308 V HN 0.951 nan 8.190 nan 0.000 0.436 309 T N 4.727 119.293 114.554 0.021 0.000 2.779 309 T HA 0.583 4.935 4.350 0.002 0.000 0.280 309 T C -0.401 174.315 174.700 0.027 0.000 0.987 309 T CA -0.375 61.738 62.100 0.022 0.000 0.966 309 T CB 1.559 70.442 68.868 0.024 0.000 0.933 309 T HN 0.325 nan 8.240 nan 0.000 0.442 310 V N 5.131 125.059 119.914 0.022 0.000 2.417 310 V HA 0.498 4.619 4.120 0.002 0.000 0.291 310 V C -0.509 175.603 176.094 0.030 0.000 1.024 310 V CA -0.918 61.398 62.300 0.027 0.000 0.861 310 V CB 1.497 33.333 31.823 0.021 0.000 0.985 310 V HN 0.728 nan 8.190 nan 0.000 0.436 311 I N 4.150 124.743 120.570 0.039 0.000 2.389 311 I HA 0.674 4.846 4.170 0.002 0.000 0.288 311 I C 0.253 176.398 176.117 0.047 0.000 0.999 311 I CA -0.549 60.776 61.300 0.041 0.000 1.129 311 I CB 1.543 39.571 38.000 0.047 0.000 1.288 311 I HN 0.688 nan 8.210 nan 0.000 0.444 312 A N 5.210 128.072 122.820 0.069 0.000 2.291 312 A HA 0.726 5.047 4.320 0.002 0.000 0.311 312 A C 0.224 177.887 177.584 0.131 0.000 1.224 312 A CA -0.432 51.666 52.037 0.102 0.000 0.821 312 A CB 0.825 19.945 19.000 0.199 0.000 1.172 312 A HN 0.765 nan 8.150 nan 0.000 0.494 313 T N -1.012 113.572 114.554 0.049 0.000 2.948 313 T HA 0.672 5.023 4.350 0.002 0.000 0.285 313 T C 0.879 175.561 174.700 -0.030 0.000 1.019 313 T CA 0.163 62.285 62.100 0.038 0.000 1.013 313 T CB 1.401 70.267 68.868 -0.004 0.000 1.117 313 T HN 2.350 nan 8.240 nan 0.000 0.533 314 G N 0.249 109.038 108.800 -0.018 0.000 2.160 314 G HA2 -0.206 3.755 3.960 0.002 0.000 0.244 314 G HA3 -0.206 3.755 3.960 0.002 0.000 0.244 314 G C -0.172 174.641 174.900 -0.145 0.000 1.022 314 G CA -0.346 44.709 45.100 -0.077 0.000 0.741 314 G HN 0.735 nan 8.290 nan 0.000 0.508 315 F N 0.441 120.308 119.950 -0.139 0.000 2.533 315 F HA 0.352 4.880 4.527 0.002 0.000 0.378 315 F C 1.482 177.194 175.800 -0.147 0.000 1.070 315 F CA 0.020 57.898 58.000 -0.203 0.000 1.172 315 F CB 0.600 39.428 39.000 -0.286 0.000 1.085 315 F HN 0.023 nan 8.300 nan 0.000 0.552 316 L N 5.483 126.699 121.223 -0.011 0.000 2.389 316 L HA 0.129 4.471 4.340 0.002 0.000 0.265 316 L C 1.542 178.459 176.870 0.078 0.000 1.167 316 L CA -0.088 54.770 54.840 0.030 0.000 1.045 316 L CB 0.236 42.296 42.059 0.002 0.000 1.351 316 L HN 0.703 nan 8.230 nan 0.000 0.419 317 E N 2.219 122.473 120.200 0.091 0.000 2.208 317 E HA -0.279 4.072 4.350 0.002 0.000 0.202 317 E C 1.295 178.012 176.600 0.196 0.000 1.014 317 E CA 1.847 58.308 56.400 0.101 0.000 0.819 317 E CB 0.256 30.034 29.700 0.129 0.000 0.735 317 E HN 0.708 nan 8.360 nan 0.000 0.469 318 N N -0.470 118.327 118.700 0.162 0.000 2.305 318 N HA -0.028 4.713 4.740 0.002 0.000 0.179 318 N C 1.949 177.539 175.510 0.132 0.000 1.019 318 N CA 0.575 53.726 53.050 0.169 0.000 0.869 318 N CB 0.069 38.628 38.487 0.120 0.000 1.000 318 N HN 0.194 nan 8.380 nan 0.000 0.431 319 L N 0.396 121.675 121.223 0.093 0.000 2.141 319 L HA -0.173 4.169 4.340 0.002 0.000 0.209 319 L C 2.395 179.306 176.870 0.068 0.000 1.094 319 L CA 1.054 55.935 54.840 0.069 0.000 0.763 319 L CB -0.558 41.527 42.059 0.044 0.000 0.908 319 L HN 0.251 nan 8.230 nan 0.000 0.437 320 Y N 0.564 120.804 120.300 -0.101 0.000 2.097 320 Y HA -0.286 4.265 4.550 0.002 0.000 0.282 320 Y C 2.217 177.991 175.900 -0.209 0.000 1.152 320 Y CA 1.721 59.657 58.100 -0.274 0.000 1.136 320 Y CB -0.596 37.582 38.460 -0.470 0.000 0.975 320 Y HN -0.010 nan 8.280 nan 0.000 0.498 321 F N 0.189 120.101 119.950 -0.064 0.000 2.661 321 F HA -0.081 4.447 4.527 0.002 0.000 0.298 321 F C 2.529 178.266 175.800 -0.106 0.000 1.137 321 F CA 0.778 58.669 58.000 -0.183 0.000 1.454 321 F CB -0.234 38.706 39.000 -0.099 0.000 1.103 321 F HN 0.192 nan 8.300 nan 0.000 0.577 322 Q N 0.543 120.407 119.800 0.108 0.000 2.224 322 Q HA -0.098 4.243 4.340 0.002 0.000 0.203 322 Q C 1.880 177.897 176.000 0.027 0.000 0.970 322 Q CA 1.596 57.439 55.803 0.066 0.000 0.865 322 Q CB -0.156 28.619 28.738 0.061 0.000 0.922 322 Q HN 0.391 nan 8.270 nan 0.000 0.445 323 G N -1.242 107.566 108.800 0.014 0.000 3.104 323 G HA2 0.141 4.102 3.960 0.002 0.000 0.237 323 G HA3 0.141 4.102 3.960 0.002 0.000 0.237 323 G C -0.539 174.251 174.900 -0.184 0.000 1.035 323 G CA -0.302 44.775 45.100 -0.038 0.000 0.844 323 G HN 0.257 nan 8.290 nan 0.000 0.531 324 H N -0.331 118.529 119.070 -0.350 0.000 2.797 324 H HA 0.486 5.044 4.556 0.002 0.000 0.372 324 H C -0.068 175.137 175.328 -0.205 0.000 1.168 324 H CA -0.941 54.851 56.048 -0.426 0.000 1.163 324 H CB 1.087 30.255 29.762 -0.991 0.000 1.778 324 H HN 0.278 nan 8.280 nan 0.000 0.551 325 H N -0.598 118.492 119.070 0.033 0.000 2.505 325 H HA 0.333 4.890 4.556 0.002 0.000 0.358 325 H C -0.559 174.829 175.328 0.100 0.000 1.304 325 H CA -0.518 55.550 56.048 0.032 0.000 1.393 325 H CB 0.666 30.457 29.762 0.048 0.000 1.591 325 H HN 0.653 nan 8.280 nan 0.000 0.595 326 H N 0.000 119.261 119.070 0.319 0.000 2.539 326 H HA 0.000 4.557 4.556 0.002 0.000 0.296 326 H CA 0.000 56.193 56.048 0.242 0.000 1.023 326 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 326 H HN 0.000 nan 8.280 nan 0.000 0.496