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 1uko_1_B DATA FIRST_RESID 6 DATA SEQUENCE NMLLNYVPVY VMLPLGVVNV DNVFEDPDGL KEQLLQLRAA GVDGVMVDVW DATA SEQUENCE WGIIELKGPK QYDWRAYRSL LQLVQECGLT LQAIMSFHQC GGNVGDIVNI DATA SEQUENCE PIPQWVLDIG ESNHDIFYTN RSGTRNKEYL TVGVDNEPIF HGRTAIEIYS DATA SEQUENCE DYMKSFRENM SDFLESGLII DIEVGLGPAG ELRYPSYPQS QGWEFPGIGE DATA SEQUENCE FQCYDKYLKA DFKAAVARAG HPEWELPDDA GKYNDVPEST GFFKSNGTYV DATA SEQUENCE TEKGKFFLTW YSNKLLNHGD QILDEANKAF LGCKVKLAIK VSGIHWWYKV DATA SEQUENCE ENHAAELTAG YYNLNDRDGY RPIARMLSRH HAILNFTCLE MRDSEQPSDA DATA SEQUENCE KSGPQELVQQ VLSGGWREYI RVAGENALPR YDATAYNQII LNARPQGVNN DATA SEQUENCE NGPPKLSMFG VTYLRLSDDL LQKSNFNIFK KFVLKMHADQ DYCANPQKYN DATA SEQUENCE HAITPLKPSA PKIPIEVLLE ATKPTRPFPW LDETDMKVDG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.499 175.510 -0.018 0.000 1.280 6 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 6 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 7 M N 1.674 121.265 119.600 -0.015 0.000 2.279 7 M HA -0.054 4.423 4.480 -0.005 0.000 0.264 7 M C 1.599 177.912 176.300 0.022 0.000 1.062 7 M CA 1.081 56.378 55.300 -0.005 0.000 1.099 7 M CB -0.780 31.816 32.600 -0.008 0.000 1.394 7 M HN 0.608 nan 8.290 nan 0.000 0.426 8 L N 0.171 121.399 121.223 0.009 0.000 2.191 8 L HA -0.096 4.241 4.340 -0.005 0.000 0.212 8 L C 2.103 178.997 176.870 0.040 0.000 1.103 8 L CA 1.366 56.211 54.840 0.008 0.000 0.769 8 L CB -0.827 41.185 42.059 -0.078 0.000 0.908 8 L HN 0.266 nan 8.230 nan 0.000 0.438 9 L N -1.119 120.116 121.223 0.020 0.000 2.465 9 L HA -0.094 4.243 4.340 -0.005 0.000 0.224 9 L C 1.447 178.346 176.870 0.049 0.000 1.145 9 L CA 0.558 55.417 54.840 0.031 0.000 0.834 9 L CB -0.357 41.703 42.059 0.001 0.000 0.944 9 L HN 0.360 nan 8.230 nan 0.000 0.451 10 N N -1.147 117.578 118.700 0.042 0.000 2.236 10 N HA -0.020 4.717 4.740 -0.005 0.000 0.196 10 N C -0.092 175.438 175.510 0.034 0.000 1.114 10 N CA -0.115 52.945 53.050 0.017 0.000 0.859 10 N CB 0.636 39.112 38.487 -0.019 0.000 0.982 10 N HN 0.146 nan 8.380 nan 0.000 0.493 11 Y N 2.222 122.462 120.300 -0.100 0.000 2.496 11 Y HA 0.131 4.678 4.550 -0.006 0.000 0.334 11 Y C -0.343 175.394 175.900 -0.271 0.000 1.080 11 Y CA -0.159 57.821 58.100 -0.200 0.000 1.355 11 Y CB 0.456 38.749 38.460 -0.279 0.000 1.193 11 Y HN -0.290 nan 8.280 nan 0.000 0.523 12 V N 10.036 129.787 119.914 -0.272 0.000 2.334 12 V HA 0.309 4.426 4.120 -0.005 0.000 0.281 12 V C -2.080 173.778 176.094 -0.393 0.000 1.016 12 V CA -2.131 60.037 62.300 -0.221 0.000 0.832 12 V CB 1.245 33.004 31.823 -0.106 0.000 0.999 12 V HN 0.735 nan 8.190 nan 0.000 0.439 13 P HA 0.056 nan 4.420 nan 0.000 0.266 13 P C -0.658 176.413 177.300 -0.381 0.000 1.195 13 P CA 0.280 63.130 63.100 -0.417 0.000 0.768 13 P CB 1.154 32.639 31.700 -0.359 0.000 0.838 14 V N 5.041 124.666 119.914 -0.482 0.000 2.417 14 V HA 0.325 4.441 4.120 -0.005 0.000 0.291 14 V C -0.303 175.513 176.094 -0.463 0.000 1.024 14 V CA -0.374 61.701 62.300 -0.376 0.000 0.861 14 V CB 0.670 32.221 31.823 -0.452 0.000 0.985 14 V HN 0.412 nan 8.190 nan 0.000 0.436 15 Y N 2.757 123.172 120.300 0.191 0.000 2.509 15 Y HA 0.739 5.286 4.550 -0.005 0.000 0.341 15 Y C -0.021 176.058 175.900 0.298 0.000 1.038 15 Y CA -1.080 57.150 58.100 0.216 0.000 1.089 15 Y CB 2.122 40.690 38.460 0.180 0.000 1.241 15 Y HN 0.326 nan 8.280 nan 0.000 0.468 16 V N 3.495 123.653 119.914 0.408 0.000 2.487 16 V HA 0.277 4.394 4.120 -0.005 0.000 0.298 16 V C -0.276 175.980 176.094 0.270 0.000 1.028 16 V CA -0.934 61.593 62.300 0.378 0.000 0.860 16 V CB 1.541 33.558 31.823 0.322 0.000 0.991 16 V HN 0.753 nan 8.190 nan 0.000 0.427 17 M N 5.664 125.401 119.600 0.228 0.000 2.238 17 M HA 0.329 4.806 4.480 -0.005 0.000 0.350 17 M C -0.477 175.902 176.300 0.131 0.000 1.321 17 M CA 0.575 55.963 55.300 0.147 0.000 1.097 17 M CB 0.070 32.728 32.600 0.097 0.000 1.713 17 M HN 0.506 nan 8.290 nan 0.000 0.455 18 L N 6.773 128.064 121.223 0.114 0.000 2.472 18 L HA 0.354 4.691 4.340 -0.005 0.000 0.260 18 L C -1.966 174.967 176.870 0.106 0.000 1.209 18 L CA -1.951 52.951 54.840 0.103 0.000 0.817 18 L CB 0.023 42.135 42.059 0.088 0.000 1.106 18 L HN 0.554 nan 8.230 nan 0.000 0.479 19 P HA 0.074 nan 4.420 nan 0.000 0.269 19 P C -0.607 176.769 177.300 0.128 0.000 1.209 19 P CA -0.190 62.968 63.100 0.098 0.000 0.776 19 P CB 0.429 32.177 31.700 0.081 0.000 0.876 20 L N 2.029 123.333 121.223 0.135 0.000 2.456 20 L HA 0.241 4.578 4.340 -0.005 0.000 0.272 20 L C 1.636 178.594 176.870 0.147 0.000 1.189 20 L CA 0.725 55.677 54.840 0.186 0.000 0.846 20 L CB -0.572 41.578 42.059 0.152 0.000 1.111 20 L HN 0.793 nan 8.230 nan 0.000 0.475 21 G N 2.003 110.921 108.800 0.196 0.000 2.143 21 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.248 21 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.248 21 G C 0.753 175.723 174.900 0.117 0.000 0.991 21 G CA 0.404 45.578 45.100 0.124 0.000 0.689 21 G HN 0.603 nan 8.290 nan 0.000 0.522 22 V N -0.729 119.260 119.914 0.125 0.000 2.380 22 V HA -0.025 4.092 4.120 -0.005 0.000 0.251 22 V C 1.439 177.590 176.094 0.094 0.000 1.063 22 V CA 2.454 64.821 62.300 0.112 0.000 1.055 22 V CB -0.012 31.844 31.823 0.054 0.000 0.657 22 V HN 0.596 nan 8.190 nan 0.000 0.455 23 V N 2.995 122.895 119.914 -0.024 0.000 2.357 23 V HA 0.361 4.477 4.120 -0.005 0.000 0.284 23 V C 0.098 176.224 176.094 0.054 0.000 1.018 23 V CA -0.490 61.761 62.300 -0.083 0.000 0.841 23 V CB 1.241 32.756 31.823 -0.513 0.000 0.991 23 V HN 0.838 nan 8.190 nan 0.000 0.437 24 N N 4.493 123.234 118.700 0.069 0.000 2.294 24 N HA 0.075 4.812 4.740 -0.005 0.000 0.248 24 N C 1.268 176.809 175.510 0.051 0.000 1.300 24 N CA 0.115 53.197 53.050 0.053 0.000 0.925 24 N CB 0.377 38.887 38.487 0.039 0.000 1.188 24 N HN 0.387 nan 8.380 nan 0.000 0.512 25 V N -4.088 115.831 119.914 0.008 0.000 2.720 25 V HA -0.105 4.012 4.120 -0.005 0.000 0.256 25 V C 0.372 176.479 176.094 0.023 0.000 1.082 25 V CA 1.802 64.098 62.300 -0.007 0.000 1.101 25 V CB -0.714 31.081 31.823 -0.046 0.000 0.693 25 V HN 0.529 nan 8.190 nan 0.000 0.479 26 D N 0.572 120.992 120.400 0.033 0.000 2.358 26 D HA 0.134 4.770 4.640 -0.005 0.000 0.224 26 D C 0.748 177.087 176.300 0.064 0.000 1.123 26 D CA 0.205 54.228 54.000 0.040 0.000 0.833 26 D CB -0.515 40.303 40.800 0.030 0.000 0.946 26 D HN 0.548 nan 8.370 nan 0.000 0.505 27 N N 0.505 119.258 118.700 0.088 0.000 2.727 27 N HA -0.178 4.559 4.740 -0.005 0.000 0.251 27 N C -1.420 174.152 175.510 0.102 0.000 1.040 27 N CA 0.263 53.383 53.050 0.118 0.000 0.712 27 N CB -1.135 37.428 38.487 0.127 0.000 0.912 27 N HN -0.031 nan 8.380 nan 0.000 0.545 28 V N 2.176 122.144 119.914 0.091 0.000 2.638 28 V HA 0.382 4.499 4.120 -0.005 0.000 0.306 28 V C 0.029 176.217 176.094 0.156 0.000 1.052 28 V CA -0.954 61.410 62.300 0.107 0.000 0.885 28 V CB 1.602 33.470 31.823 0.076 0.000 0.999 28 V HN 0.206 nan 8.190 nan 0.000 0.424 29 F N 4.118 124.054 119.950 -0.023 0.000 2.619 29 F HA 0.358 4.881 4.527 -0.006 0.000 0.350 29 F C 1.274 177.064 175.800 -0.018 0.000 1.259 29 F CA -0.471 57.503 58.000 -0.043 0.000 1.204 29 F CB -0.232 38.745 39.000 -0.038 0.000 1.556 29 F HN 0.743 nan 8.300 nan 0.000 0.650 30 E N 1.669 121.946 120.200 0.128 0.000 2.012 30 E HA -0.232 4.115 4.350 -0.005 0.000 0.197 30 E C 0.123 176.626 176.600 -0.161 0.000 1.007 30 E CA 1.502 57.889 56.400 -0.022 0.000 0.816 30 E CB 0.061 29.776 29.700 0.024 0.000 0.762 30 E HN 0.437 nan 8.360 nan 0.000 0.451 31 D N -0.716 119.589 120.400 -0.158 0.000 2.590 31 D HA 0.122 4.759 4.640 -0.005 0.000 0.280 31 D C -2.098 173.999 176.300 -0.338 0.000 1.197 31 D CA -2.170 51.712 54.000 -0.197 0.000 0.967 31 D CB 0.929 41.691 40.800 -0.064 0.000 0.987 31 D HN -0.133 nan 8.370 nan 0.000 0.508 32 P HA -0.065 nan 4.420 nan 0.000 0.216 32 P C 0.953 178.124 177.300 -0.217 0.000 1.153 32 P CA 0.746 63.420 63.100 -0.710 0.000 0.848 32 P CB 0.463 31.700 31.700 -0.771 0.000 0.787 33 D N -0.637 119.658 120.400 -0.175 0.000 2.097 33 D HA -0.104 4.533 4.640 -0.005 0.000 0.195 33 D C 2.251 178.520 176.300 -0.052 0.000 0.989 33 D CA 1.760 55.709 54.000 -0.085 0.000 0.827 33 D CB -0.973 39.781 40.800 -0.077 0.000 0.966 33 D HN 0.174 nan 8.370 nan 0.000 0.456 34 G N 1.124 109.891 108.800 -0.056 0.000 2.418 34 G HA2 -0.209 3.747 3.960 -0.005 0.000 0.217 34 G HA3 -0.209 3.747 3.960 -0.005 0.000 0.217 34 G C 1.652 176.551 174.900 -0.003 0.000 1.158 34 G CA 0.426 45.508 45.100 -0.029 0.000 0.771 34 G HN 0.202 nan 8.290 nan 0.000 0.545 35 L N 0.834 122.074 121.223 0.028 0.000 2.056 35 L HA 0.098 4.435 4.340 -0.005 0.000 0.207 35 L C 2.624 179.536 176.870 0.071 0.000 1.078 35 L CA 2.327 57.218 54.840 0.084 0.000 0.749 35 L CB -0.504 41.681 42.059 0.210 0.000 0.901 35 L HN 0.216 nan 8.230 nan 0.000 0.433 36 K N -0.771 119.667 120.400 0.064 0.000 2.103 36 K HA -0.237 4.079 4.320 -0.005 0.000 0.207 36 K C 2.065 178.680 176.600 0.025 0.000 1.048 36 K CA 1.463 57.783 56.287 0.054 0.000 0.930 36 K CB -0.137 32.387 32.500 0.040 0.000 0.716 36 K HN 0.332 nan 8.250 nan 0.000 0.444 37 E N 1.255 121.458 120.200 0.004 0.000 2.031 37 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 37 E C 2.015 178.599 176.600 -0.026 0.000 0.994 37 E CA 1.549 57.941 56.400 -0.014 0.000 0.800 37 E CB -0.087 29.597 29.700 -0.027 0.000 0.752 37 E HN 0.453 nan 8.360 nan 0.000 0.447 38 Q N -0.091 119.692 119.800 -0.030 0.000 2.124 38 Q HA -0.086 4.251 4.340 -0.005 0.000 0.202 38 Q C 2.508 178.494 176.000 -0.023 0.000 0.977 38 Q CA 1.037 56.805 55.803 -0.057 0.000 0.850 38 Q CB -0.086 28.625 28.738 -0.045 0.000 0.901 38 Q HN 0.289 nan 8.270 nan 0.000 0.429 39 L N 0.162 121.397 121.223 0.019 0.000 2.093 39 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 39 L C 2.241 179.134 176.870 0.039 0.000 1.085 39 L CA 0.767 55.633 54.840 0.042 0.000 0.755 39 L CB -0.368 41.727 42.059 0.059 0.000 0.904 39 L HN 0.245 nan 8.230 nan 0.000 0.435 40 L N -0.651 120.589 121.223 0.028 0.000 2.083 40 L HA -0.224 4.112 4.340 -0.005 0.000 0.209 40 L C 2.726 179.624 176.870 0.046 0.000 1.083 40 L CA 1.259 56.116 54.840 0.028 0.000 0.752 40 L CB -0.409 41.662 42.059 0.020 0.000 0.899 40 L HN 0.328 nan 8.230 nan 0.000 0.433 41 Q N -0.302 119.523 119.800 0.043 0.000 2.046 41 Q HA -0.176 4.161 4.340 -0.005 0.000 0.200 41 Q C 2.375 178.531 176.000 0.261 0.000 0.975 41 Q CA 1.261 57.127 55.803 0.106 0.000 0.836 41 Q CB -0.165 28.526 28.738 -0.079 0.000 0.896 41 Q HN 0.500 nan 8.270 nan 0.000 0.428 42 L N 0.370 121.712 121.223 0.199 0.000 1.989 42 L HA -0.241 4.095 4.340 -0.005 0.000 0.211 42 L C 2.648 179.614 176.870 0.161 0.000 1.071 42 L CA 1.402 56.404 54.840 0.270 0.000 0.749 42 L CB -0.549 41.616 42.059 0.176 0.000 0.890 42 L HN 0.192 nan 8.230 nan 0.000 0.431 43 R N 0.997 121.537 120.500 0.066 0.000 2.112 43 R HA -0.210 4.127 4.340 -0.005 0.000 0.242 43 R C 2.165 178.437 176.300 -0.047 0.000 1.137 43 R CA 2.117 58.193 56.100 -0.041 0.000 0.944 43 R CB -0.892 29.383 30.300 -0.043 0.000 0.857 43 R HN 0.338 nan 8.270 nan 0.000 0.435 44 A N -0.122 122.715 122.820 0.027 0.000 2.019 44 A HA 0.034 4.350 4.320 -0.005 0.000 0.219 44 A C 2.235 179.839 177.584 0.033 0.000 1.164 44 A CA 1.618 53.675 52.037 0.034 0.000 0.644 44 A CB -0.814 18.230 19.000 0.072 0.000 0.805 44 A HN 0.543 nan 8.150 nan 0.000 0.449 45 A N -2.036 120.825 122.820 0.069 0.000 2.208 45 A HA 0.401 4.718 4.320 -0.005 0.000 0.209 45 A C 1.812 179.355 177.584 -0.069 0.000 1.161 45 A CA 1.276 53.294 52.037 -0.032 0.000 0.782 45 A CB -0.726 18.255 19.000 -0.030 0.000 0.816 45 A HN 1.825 nan 8.150 nan 0.000 0.477 46 G N -1.745 107.040 108.800 -0.026 0.000 2.176 46 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.232 46 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.232 46 G C 0.212 175.158 174.900 0.075 0.000 0.986 46 G CA -0.029 45.090 45.100 0.032 0.000 0.643 46 G HN 0.757 nan 8.290 nan 0.000 0.522 47 V N 1.141 121.061 119.914 0.009 0.000 2.694 47 V HA 0.155 4.271 4.120 -0.005 0.000 0.306 47 V C 1.608 177.716 176.094 0.022 0.000 1.054 47 V CA 1.409 63.727 62.300 0.029 0.000 1.161 47 V CB 0.912 32.820 31.823 0.141 0.000 0.916 47 V HN 0.422 nan 8.190 nan 0.000 0.490 48 D N 2.300 122.706 120.400 0.010 0.000 2.103 48 D HA 0.241 4.878 4.640 -0.005 0.000 0.199 48 D C 0.904 177.268 176.300 0.106 0.000 0.978 48 D CA 1.532 55.581 54.000 0.081 0.000 0.829 48 D CB 0.078 40.783 40.800 -0.160 0.000 0.981 48 D HN 0.782 nan 8.370 nan 0.000 0.464 49 G N -1.172 107.682 108.800 0.090 0.000 2.706 49 G HA2 0.535 4.492 3.960 -0.005 0.000 0.307 49 G HA3 0.535 4.492 3.960 -0.005 0.000 0.307 49 G C -1.468 173.670 174.900 0.397 0.000 1.307 49 G CA -0.270 45.048 45.100 0.363 0.000 0.790 49 G HN 0.218 nan 8.290 nan 0.000 0.503 50 V N -2.812 117.305 119.914 0.339 0.000 3.158 50 V HA 0.920 5.037 4.120 -0.005 0.000 0.311 50 V C -0.408 175.798 176.094 0.187 0.000 1.181 50 V CA -1.087 61.366 62.300 0.255 0.000 1.054 50 V CB 2.004 33.925 31.823 0.162 0.000 1.085 50 V HN 1.085 nan 8.190 nan 0.000 0.446 51 M N 2.195 121.881 119.600 0.143 0.000 2.464 51 M HA 0.856 5.333 4.480 -0.005 0.000 0.308 51 M C -2.113 174.219 176.300 0.052 0.000 1.127 51 M CA -0.690 54.651 55.300 0.069 0.000 0.913 51 M CB 2.058 34.698 32.600 0.067 0.000 1.689 51 M HN 0.883 nan 8.290 nan 0.000 0.445 52 V N 3.891 123.812 119.914 0.012 0.000 2.888 52 V HA 0.468 4.584 4.120 -0.005 0.000 0.309 52 V C -1.402 174.640 176.094 -0.086 0.000 1.114 52 V CA -0.626 61.684 62.300 0.016 0.000 0.940 52 V CB 2.532 34.402 31.823 0.079 0.000 1.021 52 V HN 0.918 nan 8.190 nan 0.000 0.426 53 D N 3.606 123.897 120.400 -0.182 0.000 2.308 53 D HA 0.289 4.926 4.640 -0.005 0.000 0.251 53 D C -0.343 175.641 176.300 -0.527 0.000 1.127 53 D CA 0.178 53.815 54.000 -0.604 0.000 0.876 53 D CB 2.064 42.097 40.800 -1.279 0.000 1.176 53 D HN 0.350 nan 8.370 nan 0.000 0.446 54 V N 4.120 123.696 119.914 -0.564 0.000 2.192 54 V HA 0.089 4.206 4.120 -0.005 0.000 0.264 54 V C -0.218 175.681 176.094 -0.326 0.000 1.155 54 V CA -0.892 61.094 62.300 -0.524 0.000 1.005 54 V CB -0.642 30.937 31.823 -0.408 0.000 1.201 54 V HN 0.467 nan 8.190 nan 0.000 0.468 55 W N 2.581 123.900 121.300 0.032 0.000 2.520 55 W HA -0.032 4.625 4.660 -0.005 0.000 0.337 55 W C 1.173 177.776 176.519 0.140 0.000 1.406 55 W CA -0.121 57.254 57.345 0.049 0.000 1.318 55 W CB 0.237 29.749 29.460 0.086 0.000 1.338 55 W HN 0.743 nan 8.180 nan 0.000 0.570 56 W N 3.674 125.024 121.300 0.083 0.000 2.342 56 W HA -0.139 4.518 4.660 -0.005 0.000 0.297 56 W C 1.948 178.568 176.519 0.168 0.000 1.213 56 W CA 2.044 59.400 57.345 0.019 0.000 1.251 56 W CB -0.841 28.530 29.460 -0.148 0.000 1.136 56 W HN 0.388 nan 8.180 nan 0.000 0.526 57 G N 0.404 109.271 108.800 0.112 0.000 2.498 57 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.219 57 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.219 57 G C 1.472 176.377 174.900 0.007 0.000 1.119 57 G CA 1.196 46.229 45.100 -0.111 0.000 0.766 57 G HN 0.383 nan 8.290 nan 0.000 0.552 58 I N 0.137 120.813 120.570 0.177 0.000 2.681 58 I HA 0.049 4.216 4.170 -0.005 0.000 0.247 58 I C 2.354 178.571 176.117 0.166 0.000 1.091 58 I CA -0.046 61.371 61.300 0.195 0.000 1.442 58 I CB -0.101 38.116 38.000 0.361 0.000 1.219 58 I HN -0.034 nan 8.210 nan 0.000 0.451 59 I N 1.005 121.692 120.570 0.195 0.000 2.127 59 I HA -0.281 3.886 4.170 -0.005 0.000 0.241 59 I C 1.857 178.030 176.117 0.092 0.000 1.075 59 I CA 1.815 63.135 61.300 0.033 0.000 1.334 59 I CB -1.052 36.850 38.000 -0.163 0.000 1.040 59 I HN 0.346 nan 8.210 nan 0.000 0.405 60 E N 0.671 121.037 120.200 0.277 0.000 2.405 60 E HA 0.021 4.368 4.350 -0.005 0.000 0.214 60 E C 1.537 178.268 176.600 0.218 0.000 1.101 60 E CA -0.265 56.295 56.400 0.268 0.000 1.254 60 E CB 0.160 30.226 29.700 0.609 0.000 1.240 60 E HN 0.155 nan 8.360 nan 0.000 0.439 61 L N 0.694 121.981 121.223 0.106 0.000 2.056 61 L HA -0.083 4.254 4.340 -0.005 0.000 0.207 61 L C 1.756 178.715 176.870 0.147 0.000 1.078 61 L CA 1.767 56.661 54.840 0.091 0.000 0.749 61 L CB -0.128 41.953 42.059 0.035 0.000 0.901 61 L HN -0.011 nan 8.230 nan 0.000 0.433 62 K N 0.109 120.550 120.400 0.068 0.000 2.063 62 K HA 0.167 4.484 4.320 -0.005 0.000 0.208 62 K C 0.854 177.427 176.600 -0.044 0.000 1.048 62 K CA 0.965 57.260 56.287 0.013 0.000 0.928 62 K CB -0.594 31.888 32.500 -0.030 0.000 0.713 62 K HN 0.553 nan 8.250 nan 0.000 0.442 63 G N -1.937 106.773 108.800 -0.150 0.000 2.328 63 G HA2 0.252 4.208 3.960 -0.005 0.000 0.295 63 G HA3 0.252 4.208 3.960 -0.005 0.000 0.295 63 G C -3.083 171.323 174.900 -0.824 0.000 1.413 63 G CA -1.201 43.552 45.100 -0.578 0.000 0.817 63 G HN -0.303 nan 8.290 nan 0.000 0.546 64 P HA 0.209 nan 4.420 nan 0.000 0.260 64 P C 0.047 177.054 177.300 -0.487 0.000 1.185 64 P CA 0.660 63.179 63.100 -0.969 0.000 0.763 64 P CB 0.320 31.429 31.700 -0.985 0.000 0.776 65 K N 0.716 120.866 120.400 -0.417 0.000 3.341 65 K HA -0.242 4.075 4.320 -0.005 0.000 0.305 65 K C -0.251 175.949 176.600 -0.667 0.000 1.270 65 K CA 0.813 56.766 56.287 -0.557 0.000 0.897 65 K CB -1.610 30.812 32.500 -0.131 0.000 1.264 65 K HN 0.630 nan 8.250 nan 0.000 0.468 66 Q N 0.909 120.342 119.800 -0.612 0.000 2.569 66 Q HA 0.213 4.549 4.340 -0.005 0.000 0.226 66 Q C -1.058 174.738 176.000 -0.340 0.000 1.136 66 Q CA -0.354 55.240 55.803 -0.348 0.000 0.947 66 Q CB 0.324 28.927 28.738 -0.226 0.000 1.218 66 Q HN 0.130 nan 8.270 nan 0.000 0.547 67 Y N 0.468 120.759 120.300 -0.016 0.000 2.308 67 Y HA 0.272 4.819 4.550 -0.005 0.000 0.329 67 Y C 0.280 176.032 175.900 -0.247 0.000 1.111 67 Y CA -1.144 56.831 58.100 -0.209 0.000 1.179 67 Y CB 0.981 39.307 38.460 -0.224 0.000 1.201 67 Y HN 0.328 nan 8.280 nan 0.000 0.483 68 D N 2.513 122.784 120.400 -0.214 0.000 2.420 68 D HA 0.180 4.817 4.640 -0.005 0.000 0.255 68 D C -0.853 175.399 176.300 -0.081 0.000 1.185 68 D CA -0.787 53.175 54.000 -0.064 0.000 0.904 68 D CB 0.224 41.034 40.800 0.016 0.000 1.102 68 D HN 0.587 nan 8.370 nan 0.000 0.534 69 W N 2.648 124.064 121.300 0.194 0.000 3.290 69 W HA 0.217 4.874 4.660 -0.005 0.000 0.287 69 W C 2.031 178.671 176.519 0.202 0.000 1.288 69 W CA -0.521 56.941 57.345 0.195 0.000 1.725 69 W CB 0.321 29.843 29.460 0.104 0.000 1.103 69 W HN 0.244 nan 8.180 nan 0.000 0.670 70 R N 1.042 121.751 120.500 0.349 0.000 2.136 70 R HA -0.255 4.082 4.340 -0.005 0.000 0.242 70 R C 2.380 178.831 176.300 0.251 0.000 1.131 70 R CA 2.164 58.422 56.100 0.263 0.000 0.937 70 R CB -1.112 29.302 30.300 0.190 0.000 0.863 70 R HN 0.210 nan 8.270 nan 0.000 0.435 71 A N 0.225 123.182 122.820 0.228 0.000 1.877 71 A HA -0.193 4.123 4.320 -0.005 0.000 0.216 71 A C 2.002 179.620 177.584 0.057 0.000 1.186 71 A CA 1.347 53.479 52.037 0.158 0.000 0.620 71 A CB -0.777 18.288 19.000 0.109 0.000 0.822 71 A HN 0.373 nan 8.150 nan 0.000 0.443 72 Y N -0.264 120.129 120.300 0.154 0.000 2.224 72 Y HA -0.142 4.404 4.550 -0.006 0.000 0.289 72 Y C 2.681 178.602 175.900 0.035 0.000 1.146 72 Y CA 1.736 59.897 58.100 0.102 0.000 1.182 72 Y CB -0.161 38.474 38.460 0.292 0.000 0.983 72 Y HN 0.229 nan 8.280 nan 0.000 0.524 73 R N -0.920 119.752 120.500 0.287 0.000 2.096 73 R HA -0.134 4.203 4.340 -0.005 0.000 0.235 73 R C 2.368 178.786 176.300 0.197 0.000 1.127 73 R CA 1.472 57.741 56.100 0.282 0.000 0.968 73 R CB -0.379 30.138 30.300 0.362 0.000 0.861 73 R HN 0.188 nan 8.270 nan 0.000 0.440 74 S N 1.198 117.001 115.700 0.171 0.000 2.368 74 S HA -0.124 4.343 4.470 -0.005 0.000 0.224 74 S C 1.756 176.394 174.600 0.063 0.000 1.029 74 S CA 0.889 59.215 58.200 0.210 0.000 0.988 74 S CB -0.215 63.190 63.200 0.342 0.000 0.838 74 S HN 0.170 nan 8.310 nan 0.000 0.462 75 L N 1.816 122.843 121.223 -0.327 0.000 1.955 75 L HA -0.066 4.271 4.340 -0.005 0.000 0.213 75 L C 1.908 178.581 176.870 -0.327 0.000 1.072 75 L CA 1.783 56.194 54.840 -0.714 0.000 0.755 75 L CB -0.959 40.613 42.059 -0.812 0.000 0.888 75 L HN 0.176 nan 8.230 nan 0.000 0.432 76 L N -0.437 120.572 121.223 -0.358 0.000 2.127 76 L HA -0.221 4.115 4.340 -0.005 0.000 0.211 76 L C 2.638 179.211 176.870 -0.494 0.000 1.089 76 L CA 1.774 56.274 54.840 -0.567 0.000 0.757 76 L CB -1.025 40.365 42.059 -1.115 0.000 0.899 76 L HN 0.480 nan 8.230 nan 0.000 0.434 77 Q N -0.469 119.206 119.800 -0.208 0.000 2.084 77 Q HA -0.213 4.124 4.340 -0.005 0.000 0.202 77 Q C 2.122 178.200 176.000 0.128 0.000 0.978 77 Q CA 1.676 57.595 55.803 0.193 0.000 0.844 77 Q CB -0.442 28.491 28.738 0.323 0.000 0.898 77 Q HN 0.411 nan 8.270 nan 0.000 0.426 78 L N -0.714 120.574 121.223 0.108 0.000 2.046 78 L HA -0.091 4.246 4.340 -0.005 0.000 0.208 78 L C 2.045 178.965 176.870 0.083 0.000 1.077 78 L CA 1.522 56.444 54.840 0.137 0.000 0.747 78 L CB -0.731 41.477 42.059 0.248 0.000 0.896 78 L HN 0.143 nan 8.230 nan 0.000 0.432 79 V N -0.112 119.816 119.914 0.024 0.000 2.332 79 V HA -0.353 3.764 4.120 -0.005 0.000 0.248 79 V C 2.623 178.744 176.094 0.046 0.000 1.055 79 V CA 2.156 64.469 62.300 0.022 0.000 1.038 79 V CB -0.814 30.995 31.823 -0.023 0.000 0.651 79 V HN 0.682 nan 8.190 nan 0.000 0.450 80 Q N 0.018 119.848 119.800 0.051 0.000 2.084 80 Q HA -0.258 4.079 4.340 -0.005 0.000 0.202 80 Q C 2.186 178.246 176.000 0.100 0.000 0.978 80 Q CA 2.000 57.864 55.803 0.102 0.000 0.844 80 Q CB -0.106 28.741 28.738 0.183 0.000 0.898 80 Q HN 0.739 nan 8.270 nan 0.000 0.426 81 E N -0.694 119.566 120.200 0.100 0.000 2.204 81 E HA -0.160 4.187 4.350 -0.005 0.000 0.195 81 E C 1.726 178.365 176.600 0.066 0.000 0.990 81 E CA 0.973 57.425 56.400 0.086 0.000 0.821 81 E CB 0.031 29.785 29.700 0.090 0.000 0.750 81 E HN 0.389 nan 8.360 nan 0.000 0.477 82 C N 0.165 119.502 119.300 0.062 0.000 2.626 82 C HA 0.227 4.684 4.460 -0.005 0.000 0.266 82 C C 1.605 176.613 174.990 0.029 0.000 1.317 82 C CA 0.392 59.436 59.018 0.044 0.000 1.716 82 C CB -1.029 26.739 27.740 0.048 0.000 1.819 82 C HN 0.679 nan 8.230 nan 0.000 0.578 83 G N 0.888 109.715 108.800 0.046 0.000 2.176 83 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.252 83 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.252 83 G C -0.230 174.694 174.900 0.040 0.000 1.024 83 G CA 0.014 45.140 45.100 0.043 0.000 0.755 83 G HN 0.525 nan 8.290 nan 0.000 0.507 84 L N 0.633 121.894 121.223 0.064 0.000 2.334 84 L HA 0.729 5.066 4.340 -0.005 0.000 0.273 84 L C 1.215 178.169 176.870 0.139 0.000 1.013 84 L CA -0.555 54.341 54.840 0.093 0.000 0.816 84 L CB 1.927 44.037 42.059 0.085 0.000 1.278 84 L HN 0.329 nan 8.230 nan 0.000 0.431 85 T N -0.215 114.461 114.554 0.203 0.000 2.824 85 T HA 0.574 4.920 4.350 -0.005 0.000 0.277 85 T C -0.580 174.233 174.700 0.189 0.000 0.975 85 T CA -0.737 61.490 62.100 0.212 0.000 0.966 85 T CB 1.714 70.757 68.868 0.292 0.000 1.054 85 T HN 0.333 nan 8.240 nan 0.000 0.533 86 L N 0.580 121.880 121.223 0.129 0.000 2.455 86 L HA 0.426 4.763 4.340 -0.005 0.000 0.264 86 L C -1.284 175.593 176.870 0.012 0.000 0.968 86 L CA -0.562 54.323 54.840 0.075 0.000 0.827 86 L CB 2.120 44.199 42.059 0.033 0.000 1.317 86 L HN 0.899 nan 8.230 nan 0.000 0.407 87 Q N 3.362 123.145 119.800 -0.028 0.000 2.368 87 Q HA 0.644 4.981 4.340 -0.005 0.000 0.256 87 Q C -0.396 175.556 176.000 -0.080 0.000 0.980 87 Q CA -0.468 55.277 55.803 -0.096 0.000 0.887 87 Q CB 2.001 30.648 28.738 -0.152 0.000 1.221 87 Q HN 0.698 nan 8.270 nan 0.000 0.458 88 A N 4.393 127.143 122.820 -0.117 0.000 2.260 88 A HA 0.528 4.845 4.320 -0.005 0.000 0.314 88 A C -0.387 177.037 177.584 -0.266 0.000 1.257 88 A CA -0.576 51.358 52.037 -0.171 0.000 0.871 88 A CB 0.284 19.180 19.000 -0.173 0.000 1.166 88 A HN 0.773 nan 8.150 nan 0.000 0.522 89 I N 3.537 123.949 120.570 -0.263 0.000 2.315 89 I HA 0.173 4.340 4.170 -0.005 0.000 0.291 89 I C 0.018 175.908 176.117 -0.378 0.000 1.006 89 I CA -0.376 60.754 61.300 -0.283 0.000 1.265 89 I CB 1.365 39.212 38.000 -0.256 0.000 1.387 89 I HN 0.508 nan 8.210 nan 0.000 0.475 90 M N 5.203 124.584 119.600 -0.366 0.000 2.775 90 M HA 0.129 4.605 4.480 -0.005 0.000 0.313 90 M C 0.016 175.893 176.300 -0.705 0.000 1.429 90 M CA 0.177 55.172 55.300 -0.508 0.000 1.494 90 M CB -0.538 31.874 32.600 -0.315 0.000 1.274 90 M HN 0.414 nan 8.290 nan 0.000 0.491 91 S N 3.091 118.411 115.700 -0.635 0.000 2.700 91 S HA 0.235 4.702 4.470 -0.005 0.000 0.321 91 S C 0.286 174.684 174.600 -0.336 0.000 1.161 91 S CA -0.326 57.597 58.200 -0.461 0.000 1.078 91 S CB -0.688 61.968 63.200 -0.907 0.000 1.302 91 S HN 0.378 nan 8.310 nan 0.000 0.540 92 F N 3.860 123.874 119.950 0.106 0.000 2.873 92 F HA 0.208 4.732 4.527 -0.005 0.000 0.289 92 F C 1.414 177.550 175.800 0.561 0.000 1.206 92 F CA -0.494 57.578 58.000 0.119 0.000 1.401 92 F CB -0.341 38.432 39.000 -0.378 0.000 0.996 92 F HN 0.576 nan 8.300 nan 0.000 0.511 93 H N -1.842 117.580 119.070 0.587 0.000 2.960 93 H HA 0.359 4.912 4.556 -0.005 0.000 0.338 93 H C -0.956 174.668 175.328 0.492 0.000 1.261 93 H CA -1.229 55.166 56.048 0.578 0.000 1.136 93 H CB 0.864 30.889 29.762 0.440 0.000 1.875 93 H HN 0.140 nan 8.280 nan 0.000 0.550 94 Q N 0.575 120.578 119.800 0.338 0.000 2.340 94 Q HA 0.333 4.670 4.340 -0.005 0.000 0.249 94 Q C -0.858 175.120 176.000 -0.036 0.000 0.957 94 Q CA -0.441 55.407 55.803 0.075 0.000 0.882 94 Q CB 0.854 29.629 28.738 0.061 0.000 1.235 94 Q HN 0.587 nan 8.270 nan 0.000 0.439 95 C N 4.165 123.210 119.300 -0.424 0.000 2.329 95 C HA 0.815 5.272 4.460 -0.005 0.000 0.329 95 C C 0.881 175.696 174.990 -0.292 0.000 1.275 95 C CA 0.924 59.595 59.018 -0.579 0.000 1.726 95 C CB -0.474 26.367 27.740 -1.499 0.000 2.291 95 C HN 1.121 nan 8.230 nan 0.000 0.514 96 G N 3.977 112.696 108.800 -0.135 0.000 2.547 96 G HA2 0.294 4.250 3.960 -0.005 0.000 0.271 96 G HA3 0.294 4.250 3.960 -0.005 0.000 0.271 96 G C 0.978 175.836 174.900 -0.070 0.000 1.209 96 G CA 0.984 46.030 45.100 -0.090 0.000 0.959 96 G HN 2.623 nan 8.290 nan 0.000 0.563 97 G N -2.052 106.704 108.800 -0.073 0.000 2.259 97 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.217 97 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.217 97 G C 0.261 175.133 174.900 -0.047 0.000 1.001 97 G CA 0.996 46.058 45.100 -0.063 0.000 0.627 97 G HN 1.528 nan 8.290 nan 0.000 0.501 98 N N 0.610 119.289 118.700 -0.036 0.000 2.508 98 N HA 0.488 5.225 4.740 -0.005 0.000 0.285 98 N C 0.489 175.984 175.510 -0.024 0.000 1.144 98 N CA -0.288 52.748 53.050 -0.025 0.000 0.978 98 N CB 1.788 40.268 38.487 -0.011 0.000 1.180 98 N HN 0.130 nan 8.380 nan 0.000 0.484 99 V N 1.062 120.964 119.914 -0.020 0.000 2.584 99 V HA 0.175 4.292 4.120 -0.005 0.000 0.303 99 V C 1.560 177.644 176.094 -0.017 0.000 1.035 99 V CA 1.651 63.939 62.300 -0.019 0.000 1.172 99 V CB -0.086 31.727 31.823 -0.016 0.000 0.896 99 V HN 1.067 nan 8.190 nan 0.000 0.486 100 G N 4.125 112.914 108.800 -0.019 0.000 2.279 100 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.223 100 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.223 100 G C -0.018 174.872 174.900 -0.017 0.000 1.015 100 G CA -0.050 45.040 45.100 -0.016 0.000 0.621 100 G HN 0.665 nan 8.290 nan 0.000 0.506 101 D N 1.075 121.462 120.400 -0.021 0.000 2.472 101 D HA 0.308 4.945 4.640 -0.005 0.000 0.248 101 D C 1.866 178.147 176.300 -0.032 0.000 1.174 101 D CA 0.051 54.036 54.000 -0.026 0.000 0.883 101 D CB 0.617 41.396 40.800 -0.036 0.000 1.149 101 D HN 0.349 nan 8.370 nan 0.000 0.488 102 I N 1.466 122.022 120.570 -0.025 0.000 2.163 102 I HA -0.172 3.995 4.170 -0.005 0.000 0.240 102 I C 0.916 177.009 176.117 -0.041 0.000 1.081 102 I CA 0.869 62.154 61.300 -0.025 0.000 1.353 102 I CB 0.065 38.057 38.000 -0.013 0.000 1.054 102 I HN 0.112 nan 8.210 nan 0.000 0.407 103 V N 3.333 123.216 119.914 -0.051 0.000 2.350 103 V HA 0.237 4.354 4.120 -0.005 0.000 0.276 103 V C -0.521 175.485 176.094 -0.147 0.000 1.028 103 V CA -0.498 61.750 62.300 -0.088 0.000 0.860 103 V CB 0.786 32.564 31.823 -0.075 0.000 0.990 103 V HN 0.278 nan 8.190 nan 0.000 0.453 104 N N 5.983 124.588 118.700 -0.159 0.000 2.407 104 N HA 0.588 5.325 4.740 -0.005 0.000 0.277 104 N C -0.910 174.450 175.510 -0.250 0.000 0.995 104 N CA -0.300 52.634 53.050 -0.193 0.000 0.903 104 N CB 2.727 41.137 38.487 -0.128 0.000 1.218 104 N HN 0.514 nan 8.380 nan 0.000 0.487 105 I N 3.373 123.722 120.570 -0.369 0.000 2.563 105 I HA 0.234 4.401 4.170 -0.005 0.000 0.276 105 I C -2.235 173.698 176.117 -0.305 0.000 1.074 105 I CA -1.705 59.362 61.300 -0.388 0.000 1.124 105 I CB 2.089 39.681 38.000 -0.679 0.000 1.225 105 I HN 0.145 nan 8.210 nan 0.000 0.482 106 P HA 0.185 nan 4.420 nan 0.000 0.272 106 P C 0.145 177.343 177.300 -0.171 0.000 1.240 106 P CA -0.204 62.804 63.100 -0.154 0.000 0.791 106 P CB 1.024 32.645 31.700 -0.132 0.000 0.978 107 I N -2.609 117.865 120.570 -0.159 0.000 3.194 107 I HA 0.253 4.420 4.170 -0.005 0.000 0.283 107 I C -2.273 173.515 176.117 -0.547 0.000 1.199 107 I CA -2.511 58.589 61.300 -0.335 0.000 1.328 107 I CB -1.315 36.538 38.000 -0.245 0.000 1.404 107 I HN 0.096 nan 8.210 nan 0.000 0.618 108 P HA -0.110 nan 4.420 nan 0.000 0.259 108 P C -0.048 176.891 177.300 -0.602 0.000 1.163 108 P CA 0.515 63.108 63.100 -0.846 0.000 0.760 108 P CB 0.419 31.273 31.700 -1.409 0.000 0.762 109 Q N 5.221 124.860 119.800 -0.269 0.000 2.181 109 Q HA -0.171 4.166 4.340 -0.005 0.000 0.205 109 Q C 1.547 177.536 176.000 -0.018 0.000 0.980 109 Q CA 1.886 57.627 55.803 -0.104 0.000 0.862 109 Q CB -0.611 28.123 28.738 -0.007 0.000 0.905 109 Q HN 0.695 nan 8.270 nan 0.000 0.429 110 W N -1.272 120.013 121.300 -0.024 0.000 2.465 110 W HA -0.007 4.649 4.660 -0.005 0.000 0.268 110 W C 1.070 177.658 176.519 0.115 0.000 1.242 110 W CA 0.808 58.188 57.345 0.057 0.000 1.248 110 W CB -0.606 28.885 29.460 0.050 0.000 1.118 110 W HN -0.012 nan 8.180 nan 0.000 0.587 111 V N 2.238 121.803 119.914 -0.580 0.000 2.407 111 V HA -0.247 3.869 4.120 -0.005 0.000 0.245 111 V C 2.695 178.754 176.094 -0.058 0.000 1.041 111 V CA 1.381 63.397 62.300 -0.474 0.000 1.040 111 V CB -0.779 30.543 31.823 -0.836 0.000 0.671 111 V HN 0.096 nan 8.190 nan 0.000 0.455 112 L N -0.103 121.094 121.223 -0.043 0.000 2.131 112 L HA -0.179 4.158 4.340 -0.005 0.000 0.210 112 L C 2.336 179.312 176.870 0.177 0.000 1.092 112 L CA 1.411 56.339 54.840 0.147 0.000 0.759 112 L CB -0.739 41.358 42.059 0.063 0.000 0.903 112 L HN 0.355 nan 8.230 nan 0.000 0.435 113 D N 0.368 120.855 120.400 0.145 0.000 2.144 113 D HA -0.154 4.482 4.640 -0.005 0.000 0.199 113 D C 2.275 178.674 176.300 0.165 0.000 0.984 113 D CA 1.262 55.361 54.000 0.165 0.000 0.834 113 D CB -0.029 40.886 40.800 0.191 0.000 0.955 113 D HN 0.348 nan 8.370 nan 0.000 0.465 114 I N 1.010 121.681 120.570 0.168 0.000 2.286 114 I HA -0.159 4.008 4.170 -0.005 0.000 0.248 114 I C 2.499 178.665 176.117 0.082 0.000 1.115 114 I CA 1.171 62.531 61.300 0.099 0.000 1.392 114 I CB -0.318 37.748 38.000 0.110 0.000 1.065 114 I HN 0.007 nan 8.210 nan 0.000 0.418 115 G N 0.171 109.048 108.800 0.129 0.000 2.448 115 G HA2 -0.191 3.765 3.960 -0.005 0.000 0.219 115 G HA3 -0.191 3.765 3.960 -0.005 0.000 0.219 115 G C 1.500 176.620 174.900 0.365 0.000 1.127 115 G CA 0.325 45.523 45.100 0.165 0.000 0.766 115 G HN 0.286 nan 8.290 nan 0.000 0.552 116 E N 0.884 121.259 120.200 0.292 0.000 2.153 116 E HA -0.059 4.288 4.350 -0.005 0.000 0.194 116 E C 2.460 179.192 176.600 0.219 0.000 0.988 116 E CA 1.011 57.592 56.400 0.300 0.000 0.811 116 E CB -0.137 29.677 29.700 0.191 0.000 0.746 116 E HN 0.381 nan 8.360 nan 0.000 0.466 117 S N 0.025 115.790 115.700 0.108 0.000 2.511 117 S HA 0.053 4.520 4.470 -0.005 0.000 0.214 117 S C 0.667 175.231 174.600 -0.059 0.000 0.997 117 S CA -0.270 57.928 58.200 -0.002 0.000 0.908 117 S CB 0.196 63.399 63.200 0.005 0.000 0.803 117 S HN 0.210 nan 8.310 nan 0.000 0.504 118 N N 0.400 119.103 118.700 0.005 0.000 2.725 118 N HA 0.205 4.941 4.740 -0.005 0.000 0.248 118 N C 0.141 175.707 175.510 0.094 0.000 1.402 118 N CA -0.108 52.937 53.050 -0.009 0.000 0.766 118 N CB 0.321 38.785 38.487 -0.037 0.000 1.223 118 N HN 0.268 nan 8.380 nan 0.000 0.515 119 H N 0.174 119.289 119.070 0.075 0.000 2.489 119 H HA -0.098 4.455 4.556 -0.005 0.000 0.295 119 H C 0.360 175.772 175.328 0.140 0.000 1.082 119 H CA 0.656 56.807 56.048 0.172 0.000 1.295 119 H CB 0.445 30.325 29.762 0.197 0.000 1.380 119 H HN 0.534 nan 8.280 nan 0.000 0.548 120 D N 1.296 121.818 120.400 0.203 0.000 2.371 120 D HA -0.048 4.588 4.640 -0.005 0.000 0.234 120 D C 1.746 178.170 176.300 0.206 0.000 1.049 120 D CA 0.439 54.564 54.000 0.207 0.000 0.907 120 D CB 0.042 40.905 40.800 0.106 0.000 0.891 120 D HN 0.675 nan 8.370 nan 0.000 0.531 121 I N -3.355 117.165 120.570 -0.082 0.000 3.578 121 I HA 0.094 4.261 4.170 -0.005 0.000 0.295 121 I C -0.172 175.755 176.117 -0.317 0.000 1.280 121 I CA 0.101 61.267 61.300 -0.224 0.000 1.347 121 I CB -0.093 37.713 38.000 -0.323 0.000 1.051 121 I HN -0.339 nan 8.210 nan 0.000 0.460 122 F N 0.225 120.262 119.950 0.146 0.000 2.470 122 F HA 0.494 5.018 4.527 -0.005 0.000 0.329 122 F C -0.034 175.866 175.800 0.166 0.000 1.072 122 F CA -1.302 56.767 58.000 0.115 0.000 0.989 122 F CB 0.254 39.342 39.000 0.147 0.000 1.193 122 F HN -0.233 nan 8.300 nan 0.000 0.481 123 Y N 0.967 121.533 120.300 0.443 0.000 2.632 123 Y HA 0.213 4.759 4.550 -0.005 0.000 0.329 123 Y C 0.686 176.798 175.900 0.353 0.000 1.174 123 Y CA 0.193 58.519 58.100 0.377 0.000 1.469 123 Y CB -0.049 38.624 38.460 0.356 0.000 1.242 123 Y HN 0.428 nan 8.280 nan 0.000 0.540 124 T N 5.278 120.150 114.554 0.530 0.000 2.841 124 T HA 0.280 4.626 4.350 -0.005 0.000 0.283 124 T C -0.149 174.807 174.700 0.427 0.000 1.000 124 T CA -1.184 61.164 62.100 0.412 0.000 0.977 124 T CB 0.868 69.954 68.868 0.364 0.000 0.979 124 T HN 0.625 nan 8.240 nan 0.000 0.446 125 N N 1.634 120.507 118.700 0.288 0.000 2.448 125 N HA 0.239 4.976 4.740 -0.005 0.000 0.274 125 N C 1.116 176.501 175.510 -0.208 0.000 1.239 125 N CA -0.794 52.352 53.050 0.161 0.000 0.982 125 N CB 0.746 39.302 38.487 0.116 0.000 1.199 125 N HN 0.409 nan 8.380 nan 0.000 0.576 126 R N 0.039 120.118 120.500 -0.702 0.000 2.117 126 R HA -0.043 4.294 4.340 -0.005 0.000 0.243 126 R C 1.545 177.577 176.300 -0.447 0.000 1.143 126 R CA 1.914 57.366 56.100 -1.080 0.000 0.968 126 R CB -0.688 29.109 30.300 -0.838 0.000 0.863 126 R HN 0.655 nan 8.270 nan 0.000 0.444 127 S N -1.359 114.199 115.700 -0.238 0.000 2.489 127 S HA 0.150 4.616 4.470 -0.005 0.000 0.228 127 S C 1.209 175.788 174.600 -0.035 0.000 0.995 127 S CA 0.838 58.974 58.200 -0.105 0.000 0.934 127 S CB 0.451 63.622 63.200 -0.048 0.000 0.771 127 S HN 0.731 nan 8.310 nan 0.000 0.522 128 G N 0.984 109.778 108.800 -0.009 0.000 2.179 128 G HA2 -0.219 3.737 3.960 -0.005 0.000 0.220 128 G HA3 -0.219 3.737 3.960 -0.005 0.000 0.220 128 G C 0.170 175.131 174.900 0.103 0.000 0.990 128 G CA 0.057 45.197 45.100 0.068 0.000 0.646 128 G HN 0.439 nan 8.290 nan 0.000 0.517 129 T N 2.812 117.425 114.554 0.098 0.000 2.916 129 T HA 0.457 4.804 4.350 -0.005 0.000 0.303 129 T C 0.549 175.333 174.700 0.139 0.000 1.025 129 T CA 0.073 62.236 62.100 0.104 0.000 1.142 129 T CB 0.705 69.643 68.868 0.117 0.000 0.947 129 T HN 0.275 nan 8.240 nan 0.000 0.544 130 R N 3.495 124.052 120.500 0.095 0.000 2.294 130 R HA 0.314 4.651 4.340 -0.005 0.000 0.319 130 R C -0.089 176.217 176.300 0.009 0.000 0.984 130 R CA -0.700 55.473 56.100 0.122 0.000 0.861 130 R CB 0.577 30.945 30.300 0.113 0.000 1.104 130 R HN 0.494 nan 8.270 nan 0.000 0.451 131 N N 2.481 121.239 118.700 0.096 0.000 2.426 131 N HA 0.089 4.826 4.740 -0.005 0.000 0.257 131 N C -0.192 175.240 175.510 -0.130 0.000 1.002 131 N CA -0.160 52.909 53.050 0.032 0.000 0.942 131 N CB 0.943 39.542 38.487 0.187 0.000 1.112 131 N HN 0.400 nan 8.380 nan 0.000 0.499 132 K N 1.875 122.039 120.400 -0.392 0.000 2.437 132 K HA 0.019 4.335 4.320 -0.005 0.000 0.198 132 K C 1.007 177.550 176.600 -0.096 0.000 1.024 132 K CA 0.115 56.007 56.287 -0.658 0.000 1.148 132 K CB 0.378 32.423 32.500 -0.758 0.000 0.860 132 K HN 0.652 nan 8.250 nan 0.000 0.515 133 E N -0.094 120.153 120.200 0.079 0.000 2.435 133 E HA -0.102 4.245 4.350 -0.005 0.000 0.195 133 E C -0.202 176.659 176.600 0.436 0.000 1.029 133 E CA 0.436 56.961 56.400 0.208 0.000 0.865 133 E CB 0.043 29.851 29.700 0.180 0.000 0.833 133 E HN 0.207 nan 8.360 nan 0.000 0.510 134 Y N -0.163 120.317 120.300 0.301 0.000 2.620 134 Y HA 0.307 4.854 4.550 -0.005 0.000 0.331 134 Y C -1.714 174.356 175.900 0.282 0.000 1.173 134 Y CA -1.148 57.152 58.100 0.334 0.000 1.076 134 Y CB 1.233 39.885 38.460 0.320 0.000 1.336 134 Y HN -0.127 nan 8.280 nan 0.000 0.459 135 L N 4.095 125.063 121.223 -0.426 0.000 2.319 135 L HA 0.292 4.629 4.340 -0.005 0.000 0.280 135 L C 0.720 177.316 176.870 -0.456 0.000 1.099 135 L CA -0.401 54.235 54.840 -0.341 0.000 0.828 135 L CB 1.164 42.978 42.059 -0.407 0.000 1.150 135 L HN 0.762 nan 8.230 nan 0.000 0.442 136 T N 1.752 116.014 114.554 -0.487 0.000 2.906 136 T HA 0.023 4.370 4.350 -0.005 0.000 0.320 136 T C 1.428 175.903 174.700 -0.376 0.000 1.088 136 T CA -0.560 61.034 62.100 -0.843 0.000 1.120 136 T CB 0.855 69.455 68.868 -0.447 0.000 1.000 136 T HN 0.367 nan 8.240 nan 0.000 0.550 137 V N 4.722 124.467 119.914 -0.282 0.000 2.469 137 V HA -0.088 4.029 4.120 -0.005 0.000 0.251 137 V C 2.862 178.943 176.094 -0.021 0.000 1.064 137 V CA 2.154 64.371 62.300 -0.139 0.000 1.066 137 V CB -1.591 30.147 31.823 -0.142 0.000 0.667 137 V HN 1.070 nan 8.190 nan 0.000 0.461 138 G N 0.704 109.516 108.800 0.020 0.000 2.507 138 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.221 138 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.221 138 G C 1.380 176.224 174.900 -0.093 0.000 1.119 138 G CA 1.618 46.772 45.100 0.091 0.000 0.751 138 G HN 0.850 nan 8.290 nan 0.000 0.574 139 V N -2.461 117.340 119.914 -0.187 0.000 3.177 139 V HA 0.311 4.427 4.120 -0.005 0.000 0.342 139 V C 1.190 177.227 176.094 -0.095 0.000 1.379 139 V CA 0.366 62.500 62.300 -0.277 0.000 1.191 139 V CB 0.369 32.024 31.823 -0.280 0.000 1.167 139 V HN -0.050 nan 8.190 nan 0.000 0.471 140 D N 2.733 123.108 120.400 -0.041 0.000 2.123 140 D HA -0.143 4.494 4.640 -0.005 0.000 0.196 140 D C 1.267 177.545 176.300 -0.036 0.000 0.992 140 D CA 2.144 56.144 54.000 -0.001 0.000 0.833 140 D CB -0.162 40.701 40.800 0.104 0.000 0.954 140 D HN 0.721 nan 8.370 nan 0.000 0.455 141 N N 0.113 118.794 118.700 -0.031 0.000 2.338 141 N HA 0.064 4.800 4.740 -0.005 0.000 0.251 141 N C -0.740 174.740 175.510 -0.049 0.000 1.199 141 N CA -0.151 52.883 53.050 -0.028 0.000 0.879 141 N CB 0.914 39.401 38.487 -0.000 0.000 1.159 141 N HN -0.079 nan 8.380 nan 0.000 0.514 142 E N 1.766 121.906 120.200 -0.101 0.000 2.109 142 E HA 0.154 4.501 4.350 -0.005 0.000 0.278 142 E C -2.240 174.275 176.600 -0.141 0.000 0.954 142 E CA -2.081 54.221 56.400 -0.164 0.000 0.779 142 E CB 1.514 30.985 29.700 -0.381 0.000 1.093 142 E HN 0.123 nan 8.360 nan 0.000 0.401 143 P HA 0.112 nan 4.420 nan 0.000 0.225 143 P C 0.566 177.779 177.300 -0.145 0.000 1.768 143 P CA 0.153 63.214 63.100 -0.066 0.000 0.943 143 P CB -0.699 30.984 31.700 -0.028 0.000 1.936 144 I N -4.708 115.654 120.570 -0.347 0.000 3.941 144 I HA 0.348 4.515 4.170 -0.005 0.000 0.335 144 I C -0.470 175.244 176.117 -0.672 0.000 1.402 144 I CA -0.480 60.515 61.300 -0.509 0.000 1.112 144 I CB -0.256 37.365 38.000 -0.631 0.000 1.043 144 I HN -0.259 nan 8.210 nan 0.000 0.395 145 F N 3.254 123.180 119.950 -0.039 0.000 2.334 145 F HA 0.470 4.994 4.527 -0.005 0.000 0.343 145 F C 0.403 176.281 175.800 0.131 0.000 1.136 145 F CA -0.857 57.176 58.000 0.054 0.000 1.237 145 F CB -0.510 38.586 39.000 0.160 0.000 1.525 145 F HN 0.146 nan 8.300 nan 0.000 0.528 146 H N 1.012 120.197 119.070 0.191 0.000 2.692 146 H HA -0.203 4.350 4.556 -0.005 0.000 0.316 146 H C 1.512 176.878 175.328 0.064 0.000 1.176 146 H CA 0.912 57.016 56.048 0.093 0.000 1.142 146 H CB -1.112 28.675 29.762 0.042 0.000 1.475 146 H HN 0.941 nan 8.280 nan 0.000 0.423 147 G N -0.709 108.153 108.800 0.102 0.000 2.317 147 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.227 147 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.227 147 G C 0.556 175.504 174.900 0.079 0.000 1.042 147 G CA 0.303 45.447 45.100 0.072 0.000 0.623 147 G HN 0.536 nan 8.290 nan 0.000 0.509 148 R N 1.366 121.952 120.500 0.144 0.000 2.532 148 R HA 0.584 4.921 4.340 -0.005 0.000 0.272 148 R C 0.865 177.271 176.300 0.176 0.000 1.032 148 R CA 0.228 56.412 56.100 0.141 0.000 1.089 148 R CB 0.867 31.266 30.300 0.166 0.000 1.098 148 R HN 0.419 nan 8.270 nan 0.000 0.526 149 T N -1.928 112.679 114.554 0.089 0.000 2.881 149 T HA 0.326 4.673 4.350 -0.005 0.000 0.278 149 T C 1.312 175.999 174.700 -0.022 0.000 0.982 149 T CA -0.372 61.773 62.100 0.075 0.000 0.989 149 T CB 1.525 70.383 68.868 -0.017 0.000 1.058 149 T HN 0.583 nan 8.240 nan 0.000 0.529 150 A N 0.424 123.168 122.820 -0.126 0.000 1.902 150 A HA 0.044 4.361 4.320 -0.005 0.000 0.217 150 A C 2.298 179.248 177.584 -1.057 0.000 1.181 150 A CA 1.222 52.853 52.037 -0.677 0.000 0.623 150 A CB -1.089 17.589 19.000 -0.538 0.000 0.818 150 A HN 0.861 nan 8.150 nan 0.000 0.443 151 I N -0.453 119.811 120.570 -0.509 0.000 2.252 151 I HA -0.249 3.918 4.170 -0.005 0.000 0.245 151 I C 2.427 178.369 176.117 -0.291 0.000 1.102 151 I CA 1.525 62.625 61.300 -0.334 0.000 1.385 151 I CB -0.502 37.436 38.000 -0.104 0.000 1.064 151 I HN 0.446 nan 8.210 nan 0.000 0.414 152 E N 0.924 121.003 120.200 -0.202 0.000 2.118 152 E HA -0.212 4.135 4.350 -0.005 0.000 0.195 152 E C 2.266 178.803 176.600 -0.105 0.000 0.992 152 E CA 1.196 57.540 56.400 -0.094 0.000 0.804 152 E CB -0.064 29.622 29.700 -0.023 0.000 0.741 152 E HN 0.510 nan 8.360 nan 0.000 0.458 153 I N 0.438 120.848 120.570 -0.266 0.000 2.142 153 I HA -0.296 3.871 4.170 -0.005 0.000 0.240 153 I C 2.116 178.085 176.117 -0.246 0.000 1.078 153 I CA 1.194 62.364 61.300 -0.217 0.000 1.343 153 I CB -0.342 37.382 38.000 -0.459 0.000 1.046 153 I HN 0.114 nan 8.210 nan 0.000 0.405 154 Y N 0.238 120.184 120.300 -0.590 0.000 2.207 154 Y HA -0.253 4.294 4.550 -0.005 0.000 0.287 154 Y C 2.991 178.782 175.900 -0.183 0.000 1.156 154 Y CA 1.266 58.821 58.100 -0.910 0.000 1.182 154 Y CB -1.430 36.331 38.460 -1.165 0.000 0.979 154 Y HN 0.143 nan 8.280 nan 0.000 0.521 155 S N -0.188 115.521 115.700 0.015 0.000 2.348 155 S HA -0.176 4.291 4.470 -0.005 0.000 0.221 155 S C 1.810 176.477 174.600 0.112 0.000 1.033 155 S CA 1.595 59.830 58.200 0.058 0.000 1.010 155 S CB -0.397 62.809 63.200 0.010 0.000 0.891 155 S HN 0.426 nan 8.310 nan 0.000 0.442 156 D N -0.289 120.200 120.400 0.149 0.000 2.149 156 D HA -0.113 4.524 4.640 -0.005 0.000 0.198 156 D C 1.614 178.040 176.300 0.211 0.000 0.990 156 D CA 1.164 55.285 54.000 0.202 0.000 0.839 156 D CB -0.521 40.466 40.800 0.312 0.000 0.948 156 D HN 0.586 nan 8.370 nan 0.000 0.460 157 Y N 1.056 121.483 120.300 0.211 0.000 2.097 157 Y HA -0.216 4.330 4.550 -0.006 0.000 0.282 157 Y C 2.486 178.511 175.900 0.208 0.000 1.152 157 Y CA 1.662 59.910 58.100 0.245 0.000 1.136 157 Y CB -0.205 38.587 38.460 0.552 0.000 0.975 157 Y HN -0.129 nan 8.280 nan 0.000 0.498 158 M N -0.250 119.584 119.600 0.391 0.000 2.175 158 M HA -0.223 4.254 4.480 -0.005 0.000 0.264 158 M C 2.034 178.248 176.300 -0.144 0.000 1.063 158 M CA 1.741 57.144 55.300 0.173 0.000 1.119 158 M CB -0.269 32.429 32.600 0.163 0.000 1.377 158 M HN 0.156 nan 8.290 nan 0.000 0.415 159 K N -0.459 119.865 120.400 -0.128 0.000 2.097 159 K HA -0.099 4.218 4.320 -0.005 0.000 0.205 159 K C 2.268 178.769 176.600 -0.166 0.000 1.050 159 K CA 1.474 57.651 56.287 -0.184 0.000 0.938 159 K CB -0.239 32.207 32.500 -0.090 0.000 0.718 159 K HN 0.159 nan 8.250 nan 0.000 0.442 160 S N 0.480 116.084 115.700 -0.160 0.000 2.368 160 S HA -0.139 4.328 4.470 -0.005 0.000 0.224 160 S C 1.733 176.125 174.600 -0.348 0.000 1.029 160 S CA 0.833 58.920 58.200 -0.188 0.000 0.988 160 S CB -0.265 62.682 63.200 -0.422 0.000 0.838 160 S HN 0.333 nan 8.310 nan 0.000 0.462 161 F N 2.931 122.536 119.950 -0.574 0.000 2.102 161 F HA -0.003 4.521 4.527 -0.006 0.000 0.298 161 F C 2.565 178.060 175.800 -0.509 0.000 1.105 161 F CA 1.819 59.242 58.000 -0.963 0.000 1.239 161 F CB -0.399 38.246 39.000 -0.591 0.000 0.991 161 F HN 0.096 nan 8.300 nan 0.000 0.474 162 R N 0.621 121.059 120.500 -0.103 0.000 2.096 162 R HA -0.209 4.127 4.340 -0.005 0.000 0.235 162 R C 2.095 178.278 176.300 -0.195 0.000 1.127 162 R CA 1.929 57.989 56.100 -0.066 0.000 0.968 162 R CB -0.560 29.596 30.300 -0.240 0.000 0.861 162 R HN 0.404 nan 8.270 nan 0.000 0.440 163 E N 0.756 120.814 120.200 -0.238 0.000 2.028 163 E HA -0.079 4.268 4.350 -0.005 0.000 0.190 163 E C 1.461 177.911 176.600 -0.251 0.000 0.984 163 E CA 1.536 57.821 56.400 -0.191 0.000 0.800 163 E CB -0.353 29.269 29.700 -0.130 0.000 0.758 163 E HN 0.311 nan 8.360 nan 0.000 0.448 164 N N -0.470 117.986 118.700 -0.407 0.000 2.512 164 N HA -0.061 4.676 4.740 -0.005 0.000 0.183 164 N C 0.338 175.581 175.510 -0.445 0.000 1.073 164 N CA 0.738 53.529 53.050 -0.431 0.000 0.911 164 N CB 0.149 38.246 38.487 -0.650 0.000 0.964 164 N HN 0.282 nan 8.380 nan 0.000 0.447 165 M N 0.051 119.322 119.600 -0.549 0.000 2.685 165 M HA 0.138 4.614 4.480 -0.005 0.000 0.355 165 M C 1.513 177.682 176.300 -0.219 0.000 1.197 165 M CA 0.035 55.107 55.300 -0.380 0.000 0.947 165 M CB -0.273 31.861 32.600 -0.775 0.000 1.346 165 M HN -0.040 nan 8.290 nan 0.000 0.516 166 S N 1.240 116.813 115.700 -0.211 0.000 2.383 166 S HA -0.194 4.273 4.470 -0.005 0.000 0.229 166 S C 1.413 175.936 174.600 -0.128 0.000 1.030 166 S CA 1.884 60.006 58.200 -0.130 0.000 1.002 166 S CB -0.485 62.646 63.200 -0.116 0.000 0.829 166 S HN 0.561 nan 8.310 nan 0.000 0.467 167 D N 1.378 121.640 120.400 -0.231 0.000 2.097 167 D HA -0.127 4.510 4.640 -0.005 0.000 0.197 167 D C 1.607 177.763 176.300 -0.239 0.000 0.984 167 D CA 0.899 54.727 54.000 -0.288 0.000 0.826 167 D CB -0.941 39.586 40.800 -0.455 0.000 0.973 167 D HN 0.464 nan 8.370 nan 0.000 0.460 168 F N 0.838 120.747 119.950 -0.070 0.000 2.171 168 F HA 0.067 4.591 4.527 -0.006 0.000 0.300 168 F C 2.583 178.369 175.800 -0.023 0.000 1.090 168 F CA 0.523 58.496 58.000 -0.045 0.000 1.293 168 F CB -0.707 38.251 39.000 -0.071 0.000 1.013 168 F HN -0.074 nan 8.300 nan 0.000 0.486 169 L N -0.674 120.627 121.223 0.130 0.000 2.141 169 L HA -0.147 4.190 4.340 -0.005 0.000 0.209 169 L C 2.556 179.468 176.870 0.071 0.000 1.094 169 L CA 1.068 55.968 54.840 0.100 0.000 0.763 169 L CB -0.479 41.636 42.059 0.095 0.000 0.908 169 L HN 0.059 nan 8.230 nan 0.000 0.437 170 E N 0.096 120.316 120.200 0.034 0.000 2.072 170 E HA -0.147 4.200 4.350 -0.005 0.000 0.190 170 E C 2.281 178.900 176.600 0.031 0.000 0.982 170 E CA 1.497 57.908 56.400 0.018 0.000 0.803 170 E CB 0.046 29.736 29.700 -0.016 0.000 0.755 170 E HN 0.462 nan 8.360 nan 0.000 0.453 171 S N -1.043 114.681 115.700 0.040 0.000 2.603 171 S HA 0.077 4.543 4.470 -0.005 0.000 0.229 171 S C 1.503 176.153 174.600 0.083 0.000 0.972 171 S CA 0.910 59.144 58.200 0.058 0.000 0.935 171 S CB 0.070 63.312 63.200 0.070 0.000 0.769 171 S HN 0.326 nan 8.310 nan 0.000 0.536 172 G N 0.681 109.536 108.800 0.092 0.000 2.157 172 G HA2 -0.281 3.675 3.960 -0.005 0.000 0.248 172 G HA3 -0.281 3.675 3.960 -0.005 0.000 0.248 172 G C 0.443 175.416 174.900 0.122 0.000 0.979 172 G CA 0.362 45.521 45.100 0.097 0.000 0.650 172 G HN 0.611 nan 8.290 nan 0.000 0.529 173 L N 0.497 121.808 121.223 0.148 0.000 1.994 173 L HA 0.300 4.637 4.340 -0.005 0.000 0.208 173 L C 1.590 178.529 176.870 0.115 0.000 1.071 173 L CA 1.731 56.659 54.840 0.146 0.000 0.745 173 L CB -0.087 42.084 42.059 0.186 0.000 0.892 173 L HN 0.396 nan 8.230 nan 0.000 0.431 174 I N 0.898 121.534 120.570 0.110 0.000 2.379 174 I HA 0.036 4.203 4.170 -0.005 0.000 0.290 174 I C 0.809 176.965 176.117 0.065 0.000 1.063 174 I CA -0.298 61.049 61.300 0.078 0.000 1.351 174 I CB 0.987 39.044 38.000 0.095 0.000 1.410 174 I HN 0.231 nan 8.210 nan 0.000 0.505 175 I N 2.217 122.820 120.570 0.056 0.000 3.462 175 I HA 0.229 4.396 4.170 -0.005 0.000 0.290 175 I C 0.177 176.312 176.117 0.030 0.000 1.236 175 I CA 0.253 61.597 61.300 0.074 0.000 1.418 175 I CB -0.508 37.570 38.000 0.130 0.000 1.102 175 I HN 0.629 nan 8.210 nan 0.000 0.441 176 D N -0.181 120.194 120.400 -0.042 0.000 2.706 176 D HA 0.422 5.059 4.640 -0.005 0.000 0.225 176 D C -1.098 175.093 176.300 -0.183 0.000 1.241 176 D CA -0.566 53.378 54.000 -0.092 0.000 0.784 176 D CB 1.452 42.231 40.800 -0.036 0.000 1.521 176 D HN -0.110 nan 8.370 nan 0.000 0.461 177 I N 1.400 121.807 120.570 -0.272 0.000 2.328 177 I HA 0.295 4.462 4.170 -0.005 0.000 0.287 177 I C 0.009 175.983 176.117 -0.238 0.000 1.012 177 I CA -0.503 60.576 61.300 -0.368 0.000 1.195 177 I CB 0.803 38.372 38.000 -0.718 0.000 1.350 177 I HN 0.638 nan 8.210 nan 0.000 0.464 178 E N 6.116 126.196 120.200 -0.201 0.000 2.167 178 E HA 0.355 4.702 4.350 -0.005 0.000 0.284 178 E C -1.126 175.388 176.600 -0.143 0.000 1.016 178 E CA -0.482 55.833 56.400 -0.142 0.000 0.817 178 E CB 1.288 30.916 29.700 -0.120 0.000 1.080 178 E HN 0.363 nan 8.360 nan 0.000 0.397 179 V N 4.848 124.703 119.914 -0.097 0.000 2.385 179 V HA 0.286 4.403 4.120 -0.005 0.000 0.269 179 V C 0.906 176.967 176.094 -0.056 0.000 1.043 179 V CA -0.351 61.919 62.300 -0.051 0.000 0.906 179 V CB 1.054 32.861 31.823 -0.026 0.000 0.995 179 V HN 0.806 nan 8.190 nan 0.000 0.467 180 G N 4.315 113.094 108.800 -0.034 0.000 2.380 180 G HA2 0.364 4.320 3.960 -0.005 0.000 0.242 180 G HA3 0.364 4.320 3.960 -0.005 0.000 0.242 180 G C 0.320 175.209 174.900 -0.019 0.000 1.298 180 G CA -0.212 44.876 45.100 -0.019 0.000 0.878 180 G HN 0.760 nan 8.290 nan 0.000 0.542 181 L N 1.982 123.130 121.223 -0.126 0.000 3.086 181 L HA 0.426 4.763 4.340 -0.005 0.000 0.274 181 L C 1.157 177.845 176.870 -0.303 0.000 1.184 181 L CA 0.318 55.096 54.840 -0.103 0.000 1.002 181 L CB 0.241 42.247 42.059 -0.087 0.000 1.383 181 L HN 0.809 nan 8.230 nan 0.000 0.582 182 G N -0.749 107.569 108.800 -0.805 0.000 2.435 182 G HA2 0.273 4.230 3.960 -0.005 0.000 0.296 182 G HA3 0.273 4.230 3.960 -0.005 0.000 0.296 182 G C -3.144 171.210 174.900 -0.911 0.000 1.240 182 G CA -0.682 43.599 45.100 -1.365 0.000 0.872 182 G HN -0.356 nan 8.290 nan 0.000 0.480 183 P HA 0.360 nan 4.420 nan 0.000 0.266 183 P C 0.586 177.676 177.300 -0.351 0.000 1.195 183 P CA 1.738 64.700 63.100 -0.229 0.000 0.768 183 P CB 1.117 32.718 31.700 -0.165 0.000 0.838 184 A N 3.366 126.007 122.820 -0.299 0.000 2.798 184 A HA -0.115 4.202 4.320 -0.005 0.000 0.282 184 A C 1.581 178.736 177.584 -0.714 0.000 1.464 184 A CA 1.392 53.238 52.037 -0.319 0.000 0.844 184 A CB -2.441 16.497 19.000 -0.104 0.000 1.006 184 A HN 1.043 nan 8.150 nan 0.000 0.577 185 G N -2.070 105.868 108.800 -1.436 0.000 2.175 185 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.265 185 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.265 185 G C -0.091 174.596 174.900 -0.355 0.000 0.979 185 G CA 1.154 45.795 45.100 -0.765 0.000 0.663 185 G HN 1.217 nan 8.290 nan 0.000 0.533 186 E N -0.763 119.248 120.200 -0.315 0.000 2.277 186 E HA 0.514 4.861 4.350 -0.005 0.000 0.274 186 E C 0.025 176.529 176.600 -0.160 0.000 1.022 186 E CA -1.107 55.201 56.400 -0.153 0.000 0.853 186 E CB 1.551 31.217 29.700 -0.057 0.000 1.086 186 E HN 0.146 nan 8.360 nan 0.000 0.397 187 L N 4.522 125.720 121.223 -0.042 0.000 2.448 187 L HA 0.139 4.476 4.340 -0.005 0.000 0.278 187 L C -0.264 176.568 176.870 -0.064 0.000 1.201 187 L CA 0.810 55.630 54.840 -0.034 0.000 1.036 187 L CB -1.163 40.929 42.059 0.055 0.000 1.325 187 L HN 0.580 nan 8.230 nan 0.000 0.441 188 R N 1.933 122.264 120.500 -0.281 0.000 2.789 188 R HA 0.348 4.684 4.340 -0.005 0.000 0.279 188 R C -1.594 174.366 176.300 -0.567 0.000 1.010 188 R CA -0.996 54.841 56.100 -0.438 0.000 0.855 188 R CB 0.412 30.546 30.300 -0.277 0.000 1.312 188 R HN 0.097 nan 8.270 nan 0.000 0.479 189 Y N 0.579 120.598 120.300 -0.469 0.000 2.376 189 Y HA 0.394 4.940 4.550 -0.005 0.000 0.325 189 Y C -1.690 173.974 175.900 -0.393 0.000 1.199 189 Y CA -2.284 55.457 58.100 -0.597 0.000 1.206 189 Y CB 1.365 39.558 38.460 -0.445 0.000 1.229 189 Y HN 0.383 nan 8.280 nan 0.000 0.480 190 P HA 0.024 nan 4.420 nan 0.000 0.230 190 P C 0.114 177.372 177.300 -0.070 0.000 1.791 190 P CA 0.119 63.115 63.100 -0.173 0.000 1.020 190 P CB -0.052 31.614 31.700 -0.056 0.000 1.977 191 S N 0.495 116.189 115.700 -0.010 0.000 2.522 191 S HA -0.095 4.372 4.470 -0.005 0.000 0.227 191 S C 0.729 175.434 174.600 0.176 0.000 0.986 191 S CA 0.114 58.405 58.200 0.151 0.000 0.929 191 S CB -0.934 62.358 63.200 0.154 0.000 0.769 191 S HN 0.413 nan 8.310 nan 0.000 0.529 192 Y N 0.076 120.190 120.300 -0.309 0.000 2.473 192 Y HA 0.601 5.148 4.550 -0.005 0.000 0.345 192 Y C -3.172 172.367 175.900 -0.601 0.000 0.932 192 Y CA -4.021 53.568 58.100 -0.851 0.000 1.124 192 Y CB -0.401 36.979 38.460 -1.800 0.000 1.162 192 Y HN 0.001 nan 8.280 nan 0.000 0.629 193 P HA 0.017 nan 4.420 nan 0.000 0.276 193 P C 0.388 177.625 177.300 -0.105 0.000 1.243 193 P CA 0.156 63.085 63.100 -0.286 0.000 0.768 193 P CB 2.099 33.642 31.700 -0.261 0.000 0.856 194 Q N 3.394 123.204 119.800 0.016 0.000 2.119 194 Q HA -0.132 4.205 4.340 -0.005 0.000 0.201 194 Q C 1.700 177.706 176.000 0.011 0.000 0.972 194 Q CA 2.183 58.049 55.803 0.105 0.000 0.847 194 Q CB -0.180 28.621 28.738 0.104 0.000 0.903 194 Q HN 0.572 nan 8.270 nan 0.000 0.433 195 S N -0.320 115.360 115.700 -0.033 0.000 2.469 195 S HA -0.142 4.324 4.470 -0.005 0.000 0.238 195 S C 1.352 175.921 174.600 -0.051 0.000 0.998 195 S CA 0.970 59.146 58.200 -0.040 0.000 0.957 195 S CB -0.042 63.129 63.200 -0.047 0.000 0.764 195 S HN 0.440 nan 8.310 nan 0.000 0.514 196 Q N 0.190 119.927 119.800 -0.106 0.000 2.198 196 Q HA 0.363 4.699 4.340 -0.005 0.000 0.209 196 Q C 1.045 176.998 176.000 -0.079 0.000 0.848 196 Q CA 0.200 55.934 55.803 -0.116 0.000 0.974 196 Q CB 0.627 29.219 28.738 -0.244 0.000 1.115 196 Q HN 0.754 nan 8.270 nan 0.000 0.494 197 G N 0.841 109.621 108.800 -0.033 0.000 2.175 197 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.244 197 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.244 197 G C -0.301 174.633 174.900 0.055 0.000 0.982 197 G CA -0.135 44.977 45.100 0.020 0.000 0.641 197 G HN 0.462 nan 8.290 nan 0.000 0.527 198 W N 1.821 123.031 121.300 -0.149 0.000 2.193 198 W HA 0.570 5.226 4.660 -0.006 0.000 0.338 198 W C 0.229 176.749 176.519 0.002 0.000 1.310 198 W CA 0.429 57.747 57.345 -0.045 0.000 1.243 198 W CB 0.480 29.898 29.460 -0.070 0.000 1.165 198 W HN 0.202 nan 8.180 nan 0.000 0.566 199 E N 5.627 125.167 120.200 -1.100 0.000 2.290 199 E HA 0.110 4.457 4.350 -0.005 0.000 0.274 199 E C -1.382 174.268 176.600 -1.582 0.000 0.889 199 E CA -1.223 54.504 56.400 -1.122 0.000 0.760 199 E CB 1.549 30.958 29.700 -0.485 0.000 1.206 199 E HN 0.339 nan 8.360 nan 0.000 0.419 200 F N 5.506 124.448 119.950 -1.680 0.000 2.635 200 F HA 0.039 4.562 4.527 -0.005 0.000 0.379 200 F C -1.536 173.870 175.800 -0.655 0.000 1.094 200 F CA -0.658 56.658 58.000 -1.140 0.000 1.300 200 F CB 0.733 39.292 39.000 -0.736 0.000 1.035 200 F HN 0.249 nan 8.300 nan 0.000 0.581 201 P HA 0.226 nan 4.420 nan 0.000 0.223 201 P C -0.150 177.003 177.300 -0.245 0.000 1.878 201 P CA -0.223 62.041 63.100 -1.394 0.000 1.038 201 P CB 0.156 30.781 31.700 -1.791 0.000 1.774 202 G N 1.477 110.184 108.800 -0.156 0.000 2.414 202 G HA2 0.064 4.020 3.960 -0.005 0.000 0.236 202 G HA3 0.064 4.020 3.960 -0.005 0.000 0.236 202 G C 1.248 176.611 174.900 0.770 0.000 1.293 202 G CA -0.552 44.729 45.100 0.302 0.000 0.869 202 G HN 0.390 nan 8.290 nan 0.000 0.556 203 I N 0.592 121.430 120.570 0.446 0.000 2.700 203 I HA 0.216 4.382 4.170 -0.005 0.000 0.261 203 I C 1.294 177.507 176.117 0.160 0.000 1.219 203 I CA 0.605 61.998 61.300 0.156 0.000 1.463 203 I CB -0.949 36.817 38.000 -0.389 0.000 1.092 203 I HN 0.958 nan 8.210 nan 0.000 0.452 204 G N 1.225 110.249 108.800 0.372 0.000 2.760 204 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.246 204 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.246 204 G C -0.743 174.171 174.900 0.023 0.000 1.359 204 G CA -0.246 45.059 45.100 0.342 0.000 0.861 204 G HN 0.573 nan 8.290 nan 0.000 0.541 205 E N -1.246 118.935 120.200 -0.032 0.000 2.367 205 E HA 0.554 4.901 4.350 -0.005 0.000 0.273 205 E C -0.763 175.748 176.600 -0.147 0.000 0.903 205 E CA -0.854 55.379 56.400 -0.279 0.000 0.764 205 E CB 1.502 30.832 29.700 -0.616 0.000 1.252 205 E HN 0.325 nan 8.360 nan 0.000 0.446 206 F N 1.516 121.434 119.950 -0.053 0.000 2.518 206 F HA 0.055 4.579 4.527 -0.005 0.000 0.359 206 F C 1.223 177.088 175.800 0.108 0.000 1.118 206 F CA 0.140 58.086 58.000 -0.090 0.000 1.287 206 F CB 0.566 39.381 39.000 -0.310 0.000 1.132 206 F HN 0.196 nan 8.300 nan 0.000 0.587 207 Q N 2.715 122.695 119.800 0.299 0.000 2.462 207 Q HA 0.196 4.532 4.340 -0.005 0.000 0.395 207 Q C -0.005 176.228 176.000 0.389 0.000 0.911 207 Q CA 0.028 56.038 55.803 0.346 0.000 1.112 207 Q CB 0.707 29.584 28.738 0.231 0.000 1.350 207 Q HN 0.797 nan 8.270 nan 0.000 0.407 208 C N -2.333 117.122 119.300 0.259 0.000 2.742 208 C HA 0.447 4.904 4.460 -0.005 0.000 0.283 208 C C 0.695 175.638 174.990 -0.077 0.000 1.451 208 C CA -0.644 58.483 59.018 0.181 0.000 1.785 208 C CB -1.597 26.276 27.740 0.222 0.000 2.664 208 C HN 0.342 nan 8.230 nan 0.000 0.544 209 Y N 1.877 122.320 120.300 0.239 0.000 2.458 209 Y HA 0.185 4.732 4.550 -0.005 0.000 0.256 209 Y C 0.994 177.006 175.900 0.186 0.000 1.159 209 Y CA -0.602 57.597 58.100 0.165 0.000 1.261 209 Y CB -0.379 38.139 38.460 0.097 0.000 1.119 209 Y HN 0.515 nan 8.280 nan 0.000 0.524 210 D N 0.164 120.769 120.400 0.342 0.000 2.368 210 D HA -0.008 4.628 4.640 -0.005 0.000 0.240 210 D C 1.280 177.693 176.300 0.189 0.000 1.169 210 D CA -0.380 53.788 54.000 0.280 0.000 0.906 210 D CB 0.838 41.833 40.800 0.324 0.000 1.187 210 D HN 0.284 nan 8.370 nan 0.000 0.435 211 K N 0.445 120.874 120.400 0.049 0.000 2.152 211 K HA -0.283 4.034 4.320 -0.005 0.000 0.206 211 K C 1.275 177.809 176.600 -0.110 0.000 1.048 211 K CA 1.123 57.356 56.287 -0.089 0.000 0.933 211 K CB -0.532 31.816 32.500 -0.253 0.000 0.721 211 K HN 0.535 nan 8.250 nan 0.000 0.447 212 Y N 1.686 122.062 120.300 0.125 0.000 2.133 212 Y HA -0.075 4.472 4.550 -0.005 0.000 0.287 212 Y C 2.323 178.348 175.900 0.208 0.000 1.134 212 Y CA 1.103 59.281 58.100 0.131 0.000 1.133 212 Y CB -0.426 38.092 38.460 0.096 0.000 0.987 212 Y HN -0.092 nan 8.280 nan 0.000 0.502 213 L N 0.018 121.489 121.223 0.413 0.000 2.141 213 L HA -0.211 4.126 4.340 -0.005 0.000 0.209 213 L C 2.469 179.612 176.870 0.455 0.000 1.094 213 L CA 1.412 56.553 54.840 0.503 0.000 0.763 213 L CB -0.444 41.929 42.059 0.523 0.000 0.908 213 L HN 0.199 nan 8.230 nan 0.000 0.437 214 K N 0.450 121.011 120.400 0.268 0.000 2.097 214 K HA -0.161 4.156 4.320 -0.005 0.000 0.205 214 K C 2.116 178.823 176.600 0.177 0.000 1.050 214 K CA 1.275 57.665 56.287 0.172 0.000 0.938 214 K CB -0.012 32.557 32.500 0.114 0.000 0.718 214 K HN 0.259 nan 8.250 nan 0.000 0.442 215 A N 1.248 124.166 122.820 0.163 0.000 1.929 215 A HA -0.173 4.144 4.320 -0.005 0.000 0.216 215 A C 1.938 179.630 177.584 0.180 0.000 1.176 215 A CA 1.655 53.769 52.037 0.129 0.000 0.628 215 A CB -0.589 18.469 19.000 0.097 0.000 0.816 215 A HN 0.483 nan 8.150 nan 0.000 0.444 216 D N -0.773 119.804 120.400 0.296 0.000 2.092 216 D HA -0.199 4.437 4.640 -0.005 0.000 0.193 216 D C 1.741 178.258 176.300 0.361 0.000 0.994 216 D CA 1.581 55.822 54.000 0.401 0.000 0.828 216 D CB -0.297 40.864 40.800 0.601 0.000 0.963 216 D HN 0.336 nan 8.370 nan 0.000 0.450 217 F N 1.786 121.756 119.950 0.033 0.000 2.134 217 F HA -0.101 4.423 4.527 -0.005 0.000 0.299 217 F C 2.418 178.089 175.800 -0.215 0.000 1.097 217 F CA 1.646 59.310 58.000 -0.559 0.000 1.264 217 F CB -0.337 38.080 39.000 -0.972 0.000 1.001 217 F HN -0.125 nan 8.300 nan 0.000 0.479 218 K N 0.244 120.578 120.400 -0.109 0.000 2.063 218 K HA -0.177 4.140 4.320 -0.005 0.000 0.208 218 K C 2.186 178.695 176.600 -0.152 0.000 1.048 218 K CA 1.354 57.546 56.287 -0.158 0.000 0.928 218 K CB -0.454 32.033 32.500 -0.022 0.000 0.713 218 K HN 0.315 nan 8.250 nan 0.000 0.442 219 A N 0.732 123.525 122.820 -0.045 0.000 1.969 219 A HA -0.029 4.288 4.320 -0.005 0.000 0.218 219 A C 2.236 179.813 177.584 -0.012 0.000 1.169 219 A CA 1.621 53.654 52.037 -0.008 0.000 0.635 219 A CB -0.559 18.479 19.000 0.063 0.000 0.810 219 A HN 0.487 nan 8.150 nan 0.000 0.445 220 A N 0.007 122.822 122.820 -0.009 0.000 1.872 220 A HA 0.040 4.357 4.320 -0.005 0.000 0.214 220 A C 2.277 179.864 177.584 0.006 0.000 1.187 220 A CA 1.898 53.995 52.037 0.100 0.000 0.614 220 A CB -1.152 17.976 19.000 0.213 0.000 0.826 220 A HN 1.073 nan 8.150 nan 0.000 0.442 221 V N -2.363 117.361 119.914 -0.316 0.000 2.626 221 V HA 0.002 4.119 4.120 -0.005 0.000 0.252 221 V C 2.471 178.345 176.094 -0.365 0.000 1.067 221 V CA 1.638 63.652 62.300 -0.476 0.000 1.081 221 V CB -1.431 30.046 31.823 -0.576 0.000 0.686 221 V HN 0.477 nan 8.190 nan 0.000 0.468 222 A N 0.720 123.389 122.820 -0.252 0.000 1.902 222 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 222 A C 2.452 179.933 177.584 -0.173 0.000 1.181 222 A CA 1.846 53.761 52.037 -0.202 0.000 0.623 222 A CB -0.584 18.337 19.000 -0.133 0.000 0.818 222 A HN 0.534 nan 8.150 nan 0.000 0.443 223 R N -0.636 119.803 120.500 -0.101 0.000 2.096 223 R HA -0.082 4.255 4.340 -0.005 0.000 0.235 223 R C 2.213 178.464 176.300 -0.082 0.000 1.127 223 R CA 1.150 57.220 56.100 -0.049 0.000 0.968 223 R CB -0.406 29.918 30.300 0.040 0.000 0.861 223 R HN 0.495 nan 8.270 nan 0.000 0.440 224 A N 0.092 122.834 122.820 -0.131 0.000 2.239 224 A HA 0.109 4.426 4.320 -0.005 0.000 0.209 224 A C 1.345 178.706 177.584 -0.372 0.000 1.171 224 A CA 0.938 52.864 52.037 -0.185 0.000 0.768 224 A CB -0.265 18.521 19.000 -0.356 0.000 0.790 224 A HN 0.491 nan 8.150 nan 0.000 0.478 225 G N -1.355 107.202 108.800 -0.404 0.000 2.160 225 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.244 225 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.244 225 G C -0.058 174.326 174.900 -0.860 0.000 1.022 225 G CA 0.342 45.126 45.100 -0.525 0.000 0.741 225 G HN 0.681 nan 8.290 nan 0.000 0.508 226 H N -0.327 118.336 119.070 -0.678 0.000 2.380 226 H HA 0.229 4.781 4.556 -0.005 0.000 0.231 226 H C -1.726 173.206 175.328 -0.659 0.000 1.415 226 H CA -0.833 54.644 56.048 -0.951 0.000 1.433 226 H CB 1.591 30.103 29.762 -2.083 0.000 1.544 226 H HN 0.261 nan 8.280 nan 0.000 0.503 227 P HA -0.115 nan 4.420 nan 0.000 0.230 227 P C 1.191 178.414 177.300 -0.128 0.000 1.158 227 P CA 0.806 63.781 63.100 -0.208 0.000 0.769 227 P CB 0.458 32.058 31.700 -0.167 0.000 0.807 228 E N -1.328 118.791 120.200 -0.135 0.000 2.481 228 E HA -0.102 4.245 4.350 -0.005 0.000 0.195 228 E C -0.093 176.596 176.600 0.148 0.000 1.047 228 E CA 0.104 56.497 56.400 -0.012 0.000 0.867 228 E CB -0.549 29.147 29.700 -0.007 0.000 0.858 228 E HN 0.187 nan 8.360 nan 0.000 0.513 229 W N 2.670 123.922 121.300 -0.079 0.000 2.345 229 W HA 0.324 4.981 4.660 -0.005 0.000 0.308 229 W C 0.564 177.106 176.519 0.038 0.000 1.273 229 W CA -0.907 56.401 57.345 -0.062 0.000 1.243 229 W CB 0.432 29.801 29.460 -0.152 0.000 1.260 229 W HN -0.105 nan 8.180 nan 0.000 0.509 230 E N 2.009 122.385 120.200 0.294 0.000 2.264 230 E HA 0.420 4.766 4.350 -0.005 0.000 0.260 230 E C 0.059 176.733 176.600 0.123 0.000 0.961 230 E CA -1.233 55.318 56.400 0.251 0.000 0.834 230 E CB 1.762 31.521 29.700 0.099 0.000 1.230 230 E HN 0.232 nan 8.360 nan 0.000 0.412 231 L N 1.702 122.836 121.223 -0.148 0.000 2.482 231 L HA 0.080 4.416 4.340 -0.005 0.000 0.273 231 L C -1.922 174.611 176.870 -0.562 0.000 1.228 231 L CA -1.363 53.031 54.840 -0.743 0.000 0.827 231 L CB -0.378 41.196 42.059 -0.810 0.000 1.099 231 L HN 0.155 nan 8.230 nan 0.000 0.494 232 P HA -0.086 nan 4.420 nan 0.000 0.261 232 P C -0.688 176.442 177.300 -0.283 0.000 1.173 232 P CA 0.449 63.125 63.100 -0.707 0.000 0.760 232 P CB 0.305 31.251 31.700 -1.256 0.000 0.783 233 D N 1.132 121.418 120.400 -0.190 0.000 2.556 233 D HA 0.014 4.651 4.640 -0.005 0.000 0.237 233 D C -0.139 176.110 176.300 -0.085 0.000 1.296 233 D CA -0.041 53.892 54.000 -0.112 0.000 0.807 233 D CB -0.173 40.583 40.800 -0.073 0.000 1.084 233 D HN 0.312 nan 8.370 nan 0.000 0.510 234 D N -0.391 119.963 120.400 -0.076 0.000 2.785 234 D HA 0.229 4.866 4.640 -0.005 0.000 0.324 234 D C 0.767 177.077 176.300 0.016 0.000 1.523 234 D CA -0.331 53.657 54.000 -0.020 0.000 0.789 234 D CB -0.035 40.770 40.800 0.007 0.000 1.171 234 D HN 0.084 nan 8.370 nan 0.000 0.447 235 A N 0.197 122.992 122.820 -0.041 0.000 2.238 235 A HA 0.629 4.946 4.320 -0.005 0.000 0.210 235 A C 1.528 179.147 177.584 0.058 0.000 1.179 235 A CA 0.756 52.798 52.037 0.008 0.000 0.827 235 A CB -0.317 18.631 19.000 -0.086 0.000 0.856 235 A HN 0.790 nan 8.150 nan 0.000 0.488 236 G N -0.509 108.285 108.800 -0.011 0.000 2.512 236 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.240 236 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.240 236 G C -0.262 174.584 174.900 -0.090 0.000 1.246 236 G CA 0.148 45.231 45.100 -0.027 0.000 0.919 236 G HN 0.617 nan 8.290 nan 0.000 0.577 237 K N -1.420 118.933 120.400 -0.078 0.000 2.433 237 K HA 0.622 4.939 4.320 -0.005 0.000 0.252 237 K C 0.856 177.426 176.600 -0.049 0.000 1.015 237 K CA -0.862 55.340 56.287 -0.140 0.000 0.860 237 K CB 1.295 33.758 32.500 -0.063 0.000 1.359 237 K HN 0.378 nan 8.250 nan 0.000 0.452 238 Y N 0.771 121.143 120.300 0.120 0.000 2.096 238 Y HA -0.318 4.229 4.550 -0.005 0.000 0.276 238 Y C 1.188 177.254 175.900 0.277 0.000 1.209 238 Y CA 1.997 60.254 58.100 0.261 0.000 1.137 238 Y CB -0.566 38.095 38.460 0.335 0.000 0.956 238 Y HN 0.588 nan 8.280 nan 0.000 0.506 239 N N -0.255 118.609 118.700 0.274 0.000 2.268 239 N HA 0.001 4.737 4.740 -0.005 0.000 0.204 239 N C -0.425 175.125 175.510 0.066 0.000 1.124 239 N CA -0.295 52.819 53.050 0.105 0.000 0.838 239 N CB 0.179 38.673 38.487 0.011 0.000 0.994 239 N HN 0.233 nan 8.380 nan 0.000 0.489 240 D N 0.863 121.301 120.400 0.063 0.000 2.398 240 D HA 0.121 4.758 4.640 -0.005 0.000 0.247 240 D C 0.365 176.653 176.300 -0.020 0.000 1.227 240 D CA -0.070 53.936 54.000 0.011 0.000 0.980 240 D CB 1.471 42.264 40.800 -0.012 0.000 1.106 240 D HN -0.145 nan 8.370 nan 0.000 0.493 241 V N -1.671 118.192 119.914 -0.086 0.000 2.769 241 V HA 0.339 4.456 4.120 -0.005 0.000 0.312 241 V C -1.702 174.151 176.094 -0.402 0.000 1.058 241 V CA -1.487 60.654 62.300 -0.266 0.000 0.952 241 V CB 1.557 33.323 31.823 -0.094 0.000 1.019 241 V HN 0.351 nan 8.190 nan 0.000 0.445 242 P HA -0.223 nan 4.420 nan 0.000 0.216 242 P C 1.198 178.402 177.300 -0.160 0.000 1.157 242 P CA 1.744 64.570 63.100 -0.457 0.000 0.880 242 P CB 0.408 31.720 31.700 -0.648 0.000 0.791 243 E N 0.034 120.135 120.200 -0.164 0.000 2.472 243 E HA -0.071 4.275 4.350 -0.005 0.000 0.200 243 E C 1.787 178.370 176.600 -0.028 0.000 1.046 243 E CA 0.820 57.186 56.400 -0.058 0.000 0.871 243 E CB -0.711 28.964 29.700 -0.042 0.000 0.806 243 E HN 0.329 nan 8.360 nan 0.000 0.533 244 S N -1.596 114.079 115.700 -0.041 0.000 2.575 244 S HA 0.053 4.520 4.470 -0.005 0.000 0.215 244 S C 0.736 175.341 174.600 0.007 0.000 0.966 244 S CA 0.089 58.280 58.200 -0.015 0.000 0.911 244 S CB -0.155 63.033 63.200 -0.020 0.000 0.780 244 S HN 0.139 nan 8.310 nan 0.000 0.514 245 T N -3.068 111.505 114.554 0.032 0.000 2.908 245 T HA 0.706 5.052 4.350 -0.005 0.000 0.290 245 T C 1.180 175.925 174.700 0.074 0.000 1.034 245 T CA -0.213 61.929 62.100 0.071 0.000 1.010 245 T CB 1.364 70.324 68.868 0.154 0.000 1.068 245 T HN 0.038 nan 8.240 nan 0.000 0.481 246 G N 0.066 108.902 108.800 0.060 0.000 2.448 246 G HA2 -0.014 3.942 3.960 -0.005 0.000 0.218 246 G HA3 -0.014 3.942 3.960 -0.005 0.000 0.218 246 G C 0.953 175.872 174.900 0.032 0.000 1.135 246 G CA 0.045 45.166 45.100 0.036 0.000 0.784 246 G HN 0.685 nan 8.290 nan 0.000 0.543 247 F N 0.287 120.164 119.950 -0.121 0.000 2.187 247 F HA 0.212 4.736 4.527 -0.006 0.000 0.295 247 F C 1.750 177.397 175.800 -0.256 0.000 1.091 247 F CA 0.940 58.781 58.000 -0.265 0.000 1.308 247 F CB 0.188 38.895 39.000 -0.489 0.000 1.030 247 F HN 0.098 nan 8.300 nan 0.000 0.487 248 F N 0.764 120.809 119.950 0.158 0.000 2.749 248 F HA 0.157 4.681 4.527 -0.005 0.000 0.300 248 F C 1.036 176.775 175.800 -0.103 0.000 1.103 248 F CA -0.318 57.629 58.000 -0.089 0.000 1.342 248 F CB -0.728 38.178 39.000 -0.158 0.000 1.098 248 F HN -0.193 nan 8.300 nan 0.000 0.586 249 K N -0.060 120.422 120.400 0.137 0.000 2.149 249 K HA 0.248 4.565 4.320 -0.005 0.000 0.245 249 K C 0.649 177.344 176.600 0.158 0.000 1.024 249 K CA -0.499 55.843 56.287 0.093 0.000 0.899 249 K CB 0.547 33.078 32.500 0.051 0.000 1.038 249 K HN -0.087 nan 8.250 nan 0.000 0.496 250 S N 1.449 117.215 115.700 0.111 0.000 2.575 250 S HA -0.074 4.393 4.470 -0.005 0.000 0.295 250 S C 0.046 174.684 174.600 0.063 0.000 1.267 250 S CA 0.238 58.505 58.200 0.112 0.000 1.074 250 S CB -0.780 62.458 63.200 0.062 0.000 0.829 250 S HN 0.842 nan 8.310 nan 0.000 0.497 251 N N 1.817 120.531 118.700 0.023 0.000 2.708 251 N HA -0.143 4.594 4.740 -0.005 0.000 0.251 251 N C 0.441 175.894 175.510 -0.095 0.000 1.123 251 N CA 1.081 54.086 53.050 -0.076 0.000 0.739 251 N CB -1.729 36.728 38.487 -0.051 0.000 1.113 251 N HN 0.771 nan 8.380 nan 0.000 0.561 252 G N -0.312 108.465 108.800 -0.037 0.000 2.525 252 G HA2 0.193 4.150 3.960 -0.005 0.000 0.276 252 G HA3 0.193 4.150 3.960 -0.005 0.000 0.276 252 G C 1.123 175.884 174.900 -0.233 0.000 1.388 252 G CA 0.662 45.725 45.100 -0.061 0.000 1.050 252 G HN 0.153 nan 8.290 nan 0.000 0.520 253 T N -0.154 114.210 114.554 -0.316 0.000 2.833 253 T HA -0.183 4.164 4.350 -0.005 0.000 0.269 253 T C 2.029 176.260 174.700 -0.782 0.000 1.054 253 T CA 2.042 63.853 62.100 -0.482 0.000 1.135 253 T CB -0.432 68.212 68.868 -0.374 0.000 0.869 253 T HN 0.602 nan 8.240 nan 0.000 0.466 254 Y N 2.093 121.629 120.300 -1.273 0.000 2.465 254 Y HA -0.046 4.501 4.550 -0.005 0.000 0.289 254 Y C 1.980 177.644 175.900 -0.392 0.000 1.150 254 Y CA 0.399 57.867 58.100 -1.054 0.000 1.293 254 Y CB -1.097 36.879 38.460 -0.806 0.000 0.977 254 Y HN 0.182 nan 8.280 nan 0.000 0.556 255 V N -1.643 117.732 119.914 -0.897 0.000 3.650 255 V HA 0.138 4.254 4.120 -0.005 0.000 0.271 255 V C 1.041 176.931 176.094 -0.339 0.000 1.281 255 V CA 0.206 62.116 62.300 -0.649 0.000 1.120 255 V CB -1.347 30.066 31.823 -0.684 0.000 0.856 255 V HN 0.505 nan 8.190 nan 0.000 0.443 256 T N -2.344 112.017 114.554 -0.323 0.000 2.766 256 T HA 0.173 4.519 4.350 -0.005 0.000 0.295 256 T C 1.006 175.601 174.700 -0.176 0.000 1.024 256 T CA 0.503 62.471 62.100 -0.220 0.000 1.018 256 T CB 1.382 70.111 68.868 -0.232 0.000 1.002 256 T HN 0.444 nan 8.240 nan 0.000 0.532 257 E N 0.301 120.432 120.200 -0.116 0.000 2.110 257 E HA -0.206 4.140 4.350 -0.005 0.000 0.193 257 E C 2.054 178.506 176.600 -0.248 0.000 0.988 257 E CA 1.236 57.607 56.400 -0.048 0.000 0.804 257 E CB -0.080 29.669 29.700 0.082 0.000 0.745 257 E HN 0.773 nan 8.360 nan 0.000 0.458 258 K N -0.200 119.856 120.400 -0.573 0.000 2.025 258 K HA -0.114 4.203 4.320 -0.005 0.000 0.207 258 K C 2.137 178.412 176.600 -0.542 0.000 1.049 258 K CA 1.451 56.987 56.287 -1.252 0.000 0.933 258 K CB -0.388 31.363 32.500 -1.248 0.000 0.714 258 K HN 0.162 nan 8.250 nan 0.000 0.438 259 G N 1.516 110.122 108.800 -0.323 0.000 2.446 259 G HA2 -0.254 3.702 3.960 -0.005 0.000 0.217 259 G HA3 -0.254 3.702 3.960 -0.005 0.000 0.217 259 G C 1.344 176.251 174.900 0.011 0.000 1.168 259 G CA 0.873 45.888 45.100 -0.142 0.000 0.771 259 G HN 0.313 nan 8.290 nan 0.000 0.551 260 K N -0.597 119.795 120.400 -0.013 0.000 2.097 260 K HA -0.043 4.273 4.320 -0.005 0.000 0.206 260 K C 2.170 178.869 176.600 0.166 0.000 1.049 260 K CA 1.018 57.378 56.287 0.121 0.000 0.933 260 K CB -0.288 32.297 32.500 0.142 0.000 0.717 260 K HN 0.358 nan 8.250 nan 0.000 0.442 261 F N 1.147 121.106 119.950 0.015 0.000 2.102 261 F HA -0.229 4.295 4.527 -0.005 0.000 0.298 261 F C 2.099 178.031 175.800 0.221 0.000 1.105 261 F CA 1.266 59.340 58.000 0.122 0.000 1.239 261 F CB -0.340 38.706 39.000 0.076 0.000 0.991 261 F HN -0.034 nan 8.300 nan 0.000 0.474 262 F N 0.894 120.979 119.950 0.225 0.000 2.069 262 F HA -0.218 4.306 4.527 -0.005 0.000 0.298 262 F C 1.901 177.742 175.800 0.068 0.000 1.113 262 F CA 1.912 60.010 58.000 0.163 0.000 1.214 262 F CB -0.872 38.034 39.000 -0.157 0.000 0.978 262 F HN -0.033 nan 8.300 nan 0.000 0.474 263 L N -0.206 120.815 121.223 -0.337 0.000 2.042 263 L HA -0.263 4.074 4.340 -0.005 0.000 0.210 263 L C 2.380 179.030 176.870 -0.367 0.000 1.076 263 L CA 1.930 56.405 54.840 -0.609 0.000 0.749 263 L CB -1.275 40.195 42.059 -0.983 0.000 0.893 263 L HN 0.221 nan 8.230 nan 0.000 0.432 264 T N -1.464 113.035 114.554 -0.091 0.000 2.737 264 T HA -0.244 4.103 4.350 -0.005 0.000 0.265 264 T C 1.328 176.013 174.700 -0.025 0.000 1.038 264 T CA 1.537 63.688 62.100 0.085 0.000 1.144 264 T CB -0.392 68.516 68.868 0.066 0.000 0.866 264 T HN 0.528 nan 8.240 nan 0.000 0.434 265 W N 0.895 122.024 121.300 -0.285 0.000 2.355 265 W HA -0.212 4.445 4.660 -0.005 0.000 0.309 265 W C 2.101 178.543 176.519 -0.129 0.000 1.206 265 W CA 0.938 58.166 57.345 -0.194 0.000 1.284 265 W CB -0.708 28.697 29.460 -0.092 0.000 1.145 265 W HN 0.247 nan 8.180 nan 0.000 0.502 266 Y N 1.930 121.985 120.300 -0.409 0.000 2.128 266 Y HA -0.300 4.247 4.550 -0.005 0.000 0.284 266 Y C 2.931 178.631 175.900 -0.334 0.000 1.154 266 Y CA 3.000 60.710 58.100 -0.649 0.000 1.149 266 Y CB -1.008 36.848 38.460 -1.007 0.000 0.976 266 Y HN 0.086 nan 8.280 nan 0.000 0.505 267 S N -0.940 114.655 115.700 -0.176 0.000 2.406 267 S HA -0.150 4.317 4.470 -0.005 0.000 0.228 267 S C 1.708 176.225 174.600 -0.138 0.000 1.020 267 S CA 1.149 59.278 58.200 -0.118 0.000 0.965 267 S CB -0.832 62.407 63.200 0.065 0.000 0.798 267 S HN 0.618 nan 8.310 nan 0.000 0.488 268 N N 1.272 119.879 118.700 -0.154 0.000 2.309 268 N HA -0.014 4.723 4.740 -0.005 0.000 0.182 268 N C 1.496 176.893 175.510 -0.189 0.000 1.018 268 N CA 0.668 53.637 53.050 -0.136 0.000 0.876 268 N CB -0.005 38.415 38.487 -0.112 0.000 0.972 268 N HN 0.259 nan 8.380 nan 0.000 0.434 269 K N 1.219 121.424 120.400 -0.326 0.000 2.097 269 K HA -0.067 4.250 4.320 -0.005 0.000 0.206 269 K C 1.963 178.445 176.600 -0.197 0.000 1.049 269 K CA 0.731 56.833 56.287 -0.308 0.000 0.933 269 K CB -0.419 31.816 32.500 -0.441 0.000 0.717 269 K HN 0.291 nan 8.250 nan 0.000 0.442 270 L N 0.441 121.517 121.223 -0.244 0.000 2.072 270 L HA -0.116 4.221 4.340 -0.005 0.000 0.205 270 L C 2.448 179.297 176.870 -0.035 0.000 1.079 270 L CA 0.741 55.471 54.840 -0.184 0.000 0.752 270 L CB -0.490 41.401 42.059 -0.280 0.000 0.906 270 L HN 0.073 nan 8.230 nan 0.000 0.436 271 L N -0.206 120.991 121.223 -0.044 0.000 2.012 271 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 271 L C 2.434 179.305 176.870 0.002 0.000 1.073 271 L CA 1.309 56.143 54.840 -0.010 0.000 0.748 271 L CB -0.660 41.391 42.059 -0.013 0.000 0.891 271 L HN 0.383 nan 8.230 nan 0.000 0.431 272 N N -1.008 117.691 118.700 -0.003 0.000 2.188 272 N HA -0.211 4.526 4.740 -0.005 0.000 0.184 272 N C 1.847 177.374 175.510 0.029 0.000 1.018 272 N CA 1.245 54.303 53.050 0.013 0.000 0.858 272 N CB -0.332 38.159 38.487 0.006 0.000 0.989 272 N HN 0.413 nan 8.380 nan 0.000 0.426 273 H N 0.420 119.450 119.070 -0.066 0.000 2.319 273 H HA -0.068 4.485 4.556 -0.005 0.000 0.297 273 H C 2.012 177.307 175.328 -0.056 0.000 1.097 273 H CA 2.286 58.300 56.048 -0.055 0.000 1.285 273 H CB -0.609 29.103 29.762 -0.084 0.000 1.368 273 H HN 0.215 nan 8.280 nan 0.000 0.495 274 G N -0.779 107.962 108.800 -0.099 0.000 2.403 274 G HA2 -0.258 3.698 3.960 -0.005 0.000 0.216 274 G HA3 -0.258 3.698 3.960 -0.005 0.000 0.216 274 G C 1.555 176.349 174.900 -0.177 0.000 1.154 274 G CA 0.846 45.841 45.100 -0.175 0.000 0.784 274 G HN 0.517 nan 8.290 nan 0.000 0.538 275 D N 0.170 120.528 120.400 -0.070 0.000 2.117 275 D HA -0.077 4.560 4.640 -0.005 0.000 0.198 275 D C 2.575 178.867 176.300 -0.014 0.000 0.982 275 D CA 1.039 55.053 54.000 0.025 0.000 0.828 275 D CB -0.121 40.739 40.800 0.099 0.000 0.967 275 D HN 0.383 nan 8.370 nan 0.000 0.464 276 Q N -0.503 119.272 119.800 -0.041 0.000 2.079 276 Q HA -0.038 4.299 4.340 -0.005 0.000 0.200 276 Q C 2.394 178.345 176.000 -0.082 0.000 0.974 276 Q CA 0.949 56.732 55.803 -0.034 0.000 0.840 276 Q CB 0.062 28.787 28.738 -0.022 0.000 0.898 276 Q HN 0.417 nan 8.270 nan 0.000 0.430 277 I N 0.264 120.734 120.570 -0.168 0.000 2.439 277 I HA -0.228 3.939 4.170 -0.005 0.000 0.251 277 I C 1.937 177.950 176.117 -0.174 0.000 1.139 277 I CA 0.793 61.989 61.300 -0.174 0.000 1.438 277 I CB -0.089 37.734 38.000 -0.294 0.000 1.085 277 I HN 0.211 nan 8.210 nan 0.000 0.427 278 L N 0.241 121.283 121.223 -0.301 0.000 2.201 278 L HA -0.185 4.152 4.340 -0.005 0.000 0.212 278 L C 2.006 178.715 176.870 -0.269 0.000 1.105 278 L CA 0.904 55.476 54.840 -0.447 0.000 0.775 278 L CB -0.586 40.841 42.059 -1.054 0.000 0.913 278 L HN 0.258 nan 8.230 nan 0.000 0.440 279 D N 0.115 120.460 120.400 -0.092 0.000 2.123 279 D HA -0.179 4.458 4.640 -0.005 0.000 0.196 279 D C 2.109 178.446 176.300 0.062 0.000 0.992 279 D CA 1.112 55.182 54.000 0.116 0.000 0.833 279 D CB 0.086 40.948 40.800 0.103 0.000 0.954 279 D HN 0.276 nan 8.370 nan 0.000 0.455 280 E N 0.402 120.610 120.200 0.014 0.000 2.152 280 E HA -0.031 4.316 4.350 -0.005 0.000 0.192 280 E C 2.026 178.645 176.600 0.033 0.000 0.983 280 E CA 0.515 56.925 56.400 0.017 0.000 0.818 280 E CB -0.192 29.511 29.700 0.004 0.000 0.758 280 E HN 0.213 nan 8.360 nan 0.000 0.467 281 A N 1.865 124.722 122.820 0.061 0.000 1.898 281 A HA -0.144 4.173 4.320 -0.005 0.000 0.216 281 A C 1.996 179.715 177.584 0.225 0.000 1.181 281 A CA 1.125 53.267 52.037 0.176 0.000 0.620 281 A CB -0.401 18.698 19.000 0.166 0.000 0.819 281 A HN 0.141 nan 8.150 nan 0.000 0.442 282 N N -0.109 118.694 118.700 0.173 0.000 2.244 282 N HA -0.116 4.621 4.740 -0.005 0.000 0.183 282 N C 1.631 177.221 175.510 0.134 0.000 1.016 282 N CA 1.302 54.470 53.050 0.197 0.000 0.866 282 N CB -0.157 38.466 38.487 0.228 0.000 0.980 282 N HN 0.558 nan 8.380 nan 0.000 0.430 283 K N 0.898 121.345 120.400 0.078 0.000 2.031 283 K HA 0.052 4.369 4.320 -0.005 0.000 0.205 283 K C 2.184 178.765 176.600 -0.032 0.000 1.049 283 K CA 1.012 57.316 56.287 0.030 0.000 0.939 283 K CB -0.090 32.419 32.500 0.016 0.000 0.717 283 K HN 0.049 nan 8.250 nan 0.000 0.438 284 A N 0.863 123.614 122.820 -0.114 0.000 1.902 284 A HA -0.118 4.199 4.320 -0.005 0.000 0.217 284 A C 1.399 178.714 177.584 -0.449 0.000 1.181 284 A CA 1.363 53.193 52.037 -0.344 0.000 0.623 284 A CB -0.471 18.194 19.000 -0.559 0.000 0.818 284 A HN 0.241 nan 8.150 nan 0.000 0.443 285 F N -0.720 119.261 119.950 0.052 0.000 2.668 285 F HA 0.333 4.856 4.527 -0.005 0.000 0.297 285 F C 0.384 176.210 175.800 0.044 0.000 1.124 285 F CA -1.281 56.750 58.000 0.051 0.000 1.353 285 F CB -0.359 38.675 39.000 0.058 0.000 0.992 285 F HN 0.110 nan 8.300 nan 0.000 0.524 286 L N 1.082 122.383 121.223 0.131 0.000 2.578 286 L HA 0.309 4.646 4.340 -0.005 0.000 0.279 286 L C 1.279 178.201 176.870 0.086 0.000 1.227 286 L CA 1.016 55.915 54.840 0.099 0.000 0.900 286 L CB 0.032 42.124 42.059 0.055 0.000 1.144 286 L HN 0.520 nan 8.230 nan 0.000 0.496 287 G N 2.404 111.248 108.800 0.074 0.000 2.284 287 G HA2 -0.312 3.644 3.960 -0.005 0.000 0.261 287 G HA3 -0.312 3.644 3.960 -0.005 0.000 0.261 287 G C 0.625 175.565 174.900 0.067 0.000 0.997 287 G CA 0.171 45.303 45.100 0.054 0.000 0.621 287 G HN 0.888 nan 8.290 nan 0.000 0.534 288 C N 1.487 120.853 119.300 0.110 0.000 2.662 288 C HA 0.398 4.855 4.460 -0.005 0.000 0.420 288 C C 1.436 176.474 174.990 0.080 0.000 1.314 288 C CA -0.027 59.060 59.018 0.115 0.000 1.963 288 C CB 0.688 28.548 27.740 0.200 0.000 2.686 288 C HN 0.447 nan 8.230 nan 0.000 0.609 289 K N 2.133 122.571 120.400 0.064 0.000 3.006 289 K HA 0.283 4.600 4.320 -0.005 0.000 0.265 289 K C 0.080 176.712 176.600 0.053 0.000 1.279 289 K CA 0.001 56.319 56.287 0.052 0.000 1.229 289 K CB -0.307 32.221 32.500 0.047 0.000 1.555 289 K HN 0.656 nan 8.250 nan 0.000 0.300 290 V N -3.003 116.934 119.914 0.039 0.000 3.155 290 V HA 0.562 4.679 4.120 -0.005 0.000 0.313 290 V C -0.857 175.240 176.094 0.004 0.000 1.162 290 V CA -1.264 61.042 62.300 0.010 0.000 1.048 290 V CB 2.280 34.059 31.823 -0.074 0.000 1.092 290 V HN -0.022 nan 8.190 nan 0.000 0.447 291 K N 1.502 121.895 120.400 -0.011 0.000 2.259 291 K HA 0.667 4.984 4.320 -0.005 0.000 0.249 291 K C -0.954 175.607 176.600 -0.064 0.000 0.942 291 K CA -0.552 55.723 56.287 -0.020 0.000 0.816 291 K CB 2.373 34.861 32.500 -0.019 0.000 1.155 291 K HN 0.709 nan 8.250 nan 0.000 0.428 292 L N 1.036 122.235 121.223 -0.041 0.000 2.439 292 L HA 0.692 5.029 4.340 -0.005 0.000 0.259 292 L C 0.199 177.032 176.870 -0.061 0.000 1.129 292 L CA -0.610 54.194 54.840 -0.060 0.000 0.803 292 L CB 1.239 43.298 42.059 0.001 0.000 1.161 292 L HN 0.740 nan 8.230 nan 0.000 0.462 293 A N 1.530 124.307 122.820 -0.072 0.000 2.608 293 A HA 0.767 5.084 4.320 -0.005 0.000 0.292 293 A C -1.251 176.296 177.584 -0.062 0.000 1.066 293 A CA -0.502 51.500 52.037 -0.058 0.000 0.676 293 A CB 1.621 20.593 19.000 -0.047 0.000 1.277 293 A HN 0.685 nan 8.150 nan 0.000 0.413 294 I N -1.992 118.551 120.570 -0.044 0.000 3.042 294 I HA 0.917 5.083 4.170 -0.005 0.000 0.310 294 I C -0.847 175.260 176.117 -0.016 0.000 1.117 294 I CA -1.138 60.136 61.300 -0.045 0.000 1.003 294 I CB 2.263 40.236 38.000 -0.046 0.000 1.228 294 I HN 0.492 nan 8.210 nan 0.000 0.443 295 K N 2.990 123.381 120.400 -0.016 0.000 2.307 295 K HA 0.612 4.929 4.320 -0.005 0.000 0.263 295 K C -1.696 174.939 176.600 0.059 0.000 0.973 295 K CA -0.536 55.759 56.287 0.014 0.000 0.846 295 K CB 1.598 34.084 32.500 -0.023 0.000 1.100 295 K HN 0.584 nan 8.250 nan 0.000 0.438 296 V N 3.612 123.602 119.914 0.126 0.000 2.394 296 V HA 0.316 4.433 4.120 -0.005 0.000 0.282 296 V C 0.170 176.401 176.094 0.228 0.000 1.031 296 V CA -0.736 61.681 62.300 0.195 0.000 0.881 296 V CB 1.359 33.272 31.823 0.149 0.000 0.982 296 V HN 0.900 nan 8.190 nan 0.000 0.451 297 S N 3.562 119.432 115.700 0.283 0.000 2.579 297 S HA 0.404 4.870 4.470 -0.005 0.000 0.275 297 S C 0.614 175.312 174.600 0.164 0.000 1.345 297 S CA 0.016 58.350 58.200 0.223 0.000 1.031 297 S CB 0.739 64.141 63.200 0.337 0.000 0.892 297 S HN 1.056 nan 8.310 nan 0.000 0.529 298 G N 4.167 112.934 108.800 -0.055 0.000 2.741 298 G HA2 0.469 4.426 3.960 -0.005 0.000 0.336 298 G HA3 0.469 4.426 3.960 -0.005 0.000 0.336 298 G C -0.347 174.517 174.900 -0.060 0.000 1.022 298 G CA -0.493 44.510 45.100 -0.162 0.000 1.193 298 G HN 0.645 nan 8.290 nan 0.000 0.455 299 I N 3.909 124.397 120.570 -0.136 0.000 2.256 299 I HA 0.142 4.309 4.170 -0.005 0.000 0.294 299 I C 0.996 176.797 176.117 -0.527 0.000 1.127 299 I CA -0.649 60.197 61.300 -0.758 0.000 1.247 299 I CB 0.052 37.720 38.000 -0.553 0.000 1.460 299 I HN 0.728 nan 8.210 nan 0.000 0.511 300 H N 3.443 122.360 119.070 -0.256 0.000 2.562 300 H HA 0.071 4.624 4.556 -0.005 0.000 0.267 300 H C 0.150 175.571 175.328 0.155 0.000 0.959 300 H CA -0.731 55.333 56.048 0.027 0.000 1.204 300 H CB -0.462 29.360 29.762 0.100 0.000 1.430 300 H HN 0.525 nan 8.280 nan 0.000 0.545 301 W N -0.306 120.934 121.300 -0.100 0.000 2.238 301 W HA 0.320 4.977 4.660 -0.006 0.000 0.321 301 W C -0.418 176.018 176.519 -0.139 0.000 1.293 301 W CA -1.266 55.945 57.345 -0.223 0.000 1.204 301 W CB 0.244 29.377 29.460 -0.545 0.000 1.167 301 W HN 0.313 nan 8.180 nan 0.000 0.553 302 W N 0.425 121.788 121.300 0.105 0.000 2.046 302 W HA -0.375 4.282 4.660 -0.005 0.000 0.263 302 W C 1.402 177.832 176.519 -0.149 0.000 1.048 302 W CA 0.550 57.861 57.345 -0.056 0.000 0.474 302 W CB -2.240 27.138 29.460 -0.138 0.000 2.069 302 W HN 0.702 nan 8.180 nan 0.000 1.264 303 Y N 1.402 121.692 120.300 -0.016 0.000 2.352 303 Y HA -0.080 4.467 4.550 -0.005 0.000 0.292 303 Y C 2.084 177.836 175.900 -0.247 0.000 1.136 303 Y CA 2.202 60.239 58.100 -0.105 0.000 1.227 303 Y CB -0.096 38.410 38.460 0.078 0.000 0.991 303 Y HN -0.066 nan 8.280 nan 0.000 0.545 304 K N 0.468 120.908 120.400 0.066 0.000 2.525 304 K HA 0.079 4.396 4.320 -0.005 0.000 0.192 304 K C -0.119 176.458 176.600 -0.038 0.000 1.029 304 K CA 0.518 56.825 56.287 0.034 0.000 1.029 304 K CB 0.038 32.596 32.500 0.097 0.000 0.814 304 K HN 0.189 nan 8.250 nan 0.000 0.503 305 V N -2.651 117.198 119.914 -0.107 0.000 2.864 305 V HA 0.238 4.355 4.120 -0.005 0.000 0.314 305 V C 0.913 176.917 176.094 -0.150 0.000 1.073 305 V CA -0.916 61.355 62.300 -0.049 0.000 0.956 305 V CB 1.990 33.861 31.823 0.080 0.000 1.023 305 V HN 0.024 nan 8.190 nan 0.000 0.435 306 E N 2.185 122.387 120.200 0.003 0.000 2.169 306 E HA -0.263 4.084 4.350 -0.005 0.000 0.202 306 E C 1.736 178.457 176.600 0.202 0.000 1.016 306 E CA 2.175 58.655 56.400 0.132 0.000 0.817 306 E CB -0.127 29.679 29.700 0.177 0.000 0.736 306 E HN 0.966 nan 8.360 nan 0.000 0.462 307 N N 0.281 118.976 118.700 -0.009 0.000 2.396 307 N HA -0.185 4.552 4.740 -0.005 0.000 0.180 307 N C -0.029 175.487 175.510 0.009 0.000 1.028 307 N CA 0.738 53.647 53.050 -0.234 0.000 0.893 307 N CB -0.340 37.894 38.487 -0.420 0.000 0.967 307 N HN 0.286 nan 8.380 nan 0.000 0.440 308 H N 0.081 119.117 119.070 -0.058 0.000 2.594 308 H HA -0.180 4.373 4.556 -0.005 0.000 0.316 308 H C 1.528 176.804 175.328 -0.087 0.000 1.107 308 H CA 0.383 56.430 56.048 -0.002 0.000 1.133 308 H CB -1.233 28.548 29.762 0.032 0.000 1.459 308 H HN 0.541 nan 8.280 nan 0.000 0.411 309 A N 0.814 123.470 122.820 -0.272 0.000 1.881 309 A HA -0.210 4.107 4.320 -0.005 0.000 0.219 309 A C 2.581 179.842 177.584 -0.538 0.000 1.215 309 A CA 2.738 54.268 52.037 -0.845 0.000 0.648 309 A CB -0.916 17.225 19.000 -1.431 0.000 0.832 309 A HN 0.664 nan 8.150 nan 0.000 0.455 310 A N -0.785 121.889 122.820 -0.244 0.000 1.908 310 A HA -0.207 4.110 4.320 -0.005 0.000 0.218 310 A C 1.941 179.403 177.584 -0.203 0.000 1.181 310 A CA 1.910 53.822 52.037 -0.209 0.000 0.627 310 A CB -0.575 18.152 19.000 -0.454 0.000 0.818 310 A HN 0.688 nan 8.150 nan 0.000 0.445 311 E N -0.731 119.427 120.200 -0.069 0.000 2.072 311 E HA -0.138 4.209 4.350 -0.005 0.000 0.191 311 E C 1.861 178.545 176.600 0.141 0.000 0.985 311 E CA 1.047 57.517 56.400 0.116 0.000 0.801 311 E CB -0.231 29.645 29.700 0.293 0.000 0.750 311 E HN 0.443 nan 8.360 nan 0.000 0.452 312 L N 0.742 122.070 121.223 0.174 0.000 2.012 312 L HA -0.203 4.133 4.340 -0.005 0.000 0.210 312 L C 2.706 179.770 176.870 0.322 0.000 1.073 312 L CA 2.187 57.215 54.840 0.314 0.000 0.748 312 L CB -1.124 41.244 42.059 0.515 0.000 0.891 312 L HN 0.299 nan 8.230 nan 0.000 0.431 313 T N -3.908 110.640 114.554 -0.010 0.000 2.995 313 T HA -0.045 4.302 4.350 -0.005 0.000 0.269 313 T C 1.811 176.580 174.700 0.116 0.000 1.091 313 T CA 0.777 62.724 62.100 -0.255 0.000 1.128 313 T CB -0.425 68.128 68.868 -0.526 0.000 0.891 313 T HN 0.246 nan 8.240 nan 0.000 0.492 314 A N 1.045 123.901 122.820 0.060 0.000 2.067 314 A HA 0.539 4.856 4.320 -0.005 0.000 0.217 314 A C 2.190 179.691 177.584 -0.139 0.000 1.156 314 A CA 1.021 53.047 52.037 -0.019 0.000 0.683 314 A CB -0.893 18.047 19.000 -0.101 0.000 0.808 314 A HN 1.318 nan 8.150 nan 0.000 0.455 315 G N -3.217 105.562 108.800 -0.035 0.000 2.205 315 G HA2 -0.163 3.793 3.960 -0.005 0.000 0.180 315 G HA3 -0.163 3.793 3.960 -0.005 0.000 0.180 315 G C -0.256 174.514 174.900 -0.217 0.000 1.004 315 G CA -0.027 44.976 45.100 -0.161 0.000 0.670 315 G HN 0.335 nan 8.290 nan 0.000 0.496 316 Y N 0.960 121.303 120.300 0.070 0.000 2.404 316 Y HA 0.468 5.015 4.550 -0.005 0.000 0.344 316 Y C 0.495 176.407 175.900 0.019 0.000 0.970 316 Y CA -1.784 56.266 58.100 -0.083 0.000 1.180 316 Y CB 0.424 38.755 38.460 -0.216 0.000 1.138 316 Y HN 0.267 nan 8.280 nan 0.000 0.510 317 Y N 4.740 125.042 120.300 0.003 0.000 2.623 317 Y HA 0.157 4.704 4.550 -0.005 0.000 0.341 317 Y C -0.189 175.656 175.900 -0.092 0.000 1.292 317 Y CA -0.573 57.538 58.100 0.019 0.000 1.840 317 Y CB -0.165 38.312 38.460 0.029 0.000 1.865 317 Y HN 0.623 nan 8.280 nan 0.000 0.440 318 N N 4.355 123.078 118.700 0.038 0.000 2.408 318 N HA 0.481 5.218 4.740 -0.005 0.000 0.280 318 N C -1.609 173.650 175.510 -0.419 0.000 1.002 318 N CA -0.237 52.672 53.050 -0.235 0.000 0.907 318 N CB 0.997 39.340 38.487 -0.239 0.000 1.161 318 N HN 0.546 nan 8.380 nan 0.000 0.488 319 L N 1.848 122.803 121.223 -0.447 0.000 2.303 319 L HA 0.491 4.828 4.340 -0.005 0.000 0.256 319 L C 1.081 177.755 176.870 -0.327 0.000 1.034 319 L CA -1.085 53.509 54.840 -0.410 0.000 0.832 319 L CB 1.313 43.335 42.059 -0.061 0.000 1.403 319 L HN 0.433 nan 8.230 nan 0.000 0.419 320 N N 1.052 119.711 118.700 -0.068 0.000 2.272 320 N HA -0.161 4.576 4.740 -0.005 0.000 0.185 320 N C 0.550 176.037 175.510 -0.039 0.000 1.014 320 N CA 1.465 54.516 53.050 0.001 0.000 0.870 320 N CB -0.179 38.355 38.487 0.079 0.000 0.975 320 N HN 0.679 nan 8.380 nan 0.000 0.433 321 D N -1.210 119.159 120.400 -0.052 0.000 2.501 321 D HA 0.063 4.700 4.640 -0.005 0.000 0.224 321 D C -0.034 176.206 176.300 -0.101 0.000 1.202 321 D CA -0.205 53.760 54.000 -0.057 0.000 0.829 321 D CB 0.191 40.972 40.800 -0.032 0.000 1.023 321 D HN 0.034 nan 8.370 nan 0.000 0.499 322 R N 0.910 121.318 120.500 -0.153 0.000 2.518 322 R HA 0.131 4.468 4.340 -0.005 0.000 0.296 322 R C -1.545 174.628 176.300 -0.212 0.000 1.080 322 R CA -0.496 55.476 56.100 -0.214 0.000 0.922 322 R CB 1.077 31.165 30.300 -0.354 0.000 1.184 322 R HN -0.198 nan 8.270 nan 0.000 0.445 323 D N 3.244 123.552 120.400 -0.153 0.000 2.359 323 D HA 0.093 4.730 4.640 -0.005 0.000 0.250 323 D C 0.685 176.886 176.300 -0.165 0.000 1.264 323 D CA 0.340 54.272 54.000 -0.113 0.000 0.911 323 D CB 1.251 42.013 40.800 -0.064 0.000 1.056 323 D HN 0.840 nan 8.370 nan 0.000 0.499 324 G N 2.589 111.232 108.800 -0.262 0.000 3.088 324 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.212 324 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.212 324 G C 0.602 175.204 174.900 -0.497 0.000 1.173 324 G CA 0.194 45.082 45.100 -0.353 0.000 0.779 324 G HN 0.450 nan 8.290 nan 0.000 0.540 325 Y N -0.908 119.329 120.300 -0.104 0.000 2.559 325 Y HA 0.302 4.848 4.550 -0.005 0.000 0.279 325 Y C 2.589 178.400 175.900 -0.148 0.000 1.117 325 Y CA -0.213 57.783 58.100 -0.173 0.000 1.263 325 Y CB -0.032 38.258 38.460 -0.282 0.000 1.230 325 Y HN 0.022 nan 8.280 nan 0.000 0.528 326 R N 0.632 121.138 120.500 0.010 0.000 2.105 326 R HA -0.135 4.202 4.340 -0.005 0.000 0.239 326 R C -1.049 175.237 176.300 -0.023 0.000 1.135 326 R CA 1.520 57.606 56.100 -0.023 0.000 0.967 326 R CB -1.199 29.082 30.300 -0.031 0.000 0.861 326 R HN 0.240 nan 8.270 nan 0.000 0.442 327 P HA -0.140 nan 4.420 nan 0.000 0.218 327 P C 1.062 178.356 177.300 -0.010 0.000 1.148 327 P CA 1.284 64.370 63.100 -0.023 0.000 0.822 327 P CB -0.015 31.664 31.700 -0.035 0.000 0.784 328 I N -1.061 119.503 120.570 -0.009 0.000 2.315 328 I HA -0.205 3.961 4.170 -0.005 0.000 0.248 328 I C 2.266 178.382 176.117 -0.003 0.000 1.117 328 I CA 1.259 62.562 61.300 0.005 0.000 1.404 328 I CB -0.708 37.303 38.000 0.019 0.000 1.071 328 I HN -0.077 nan 8.210 nan 0.000 0.419 329 A N 0.891 123.699 122.820 -0.019 0.000 1.898 329 A HA -0.227 4.090 4.320 -0.005 0.000 0.216 329 A C 2.435 180.018 177.584 -0.002 0.000 1.181 329 A CA 1.615 53.636 52.037 -0.026 0.000 0.620 329 A CB -0.598 18.372 19.000 -0.050 0.000 0.819 329 A HN 0.335 nan 8.150 nan 0.000 0.442 330 R N -1.067 119.435 120.500 0.003 0.000 2.096 330 R HA -0.121 4.215 4.340 -0.005 0.000 0.235 330 R C 2.213 178.515 176.300 0.004 0.000 1.127 330 R CA 1.671 57.778 56.100 0.011 0.000 0.968 330 R CB -0.285 30.020 30.300 0.010 0.000 0.861 330 R HN 0.499 nan 8.270 nan 0.000 0.440 331 M N 0.778 120.386 119.600 0.013 0.000 2.117 331 M HA -0.148 4.328 4.480 -0.005 0.000 0.262 331 M C 1.795 178.142 176.300 0.080 0.000 1.065 331 M CA 1.678 56.999 55.300 0.036 0.000 1.114 331 M CB -0.362 32.265 32.600 0.044 0.000 1.361 331 M HN 0.300 nan 8.290 nan 0.000 0.408 332 L N 0.295 121.554 121.223 0.060 0.000 2.201 332 L HA -0.171 4.165 4.340 -0.005 0.000 0.212 332 L C 2.648 179.530 176.870 0.019 0.000 1.105 332 L CA 1.264 56.148 54.840 0.074 0.000 0.775 332 L CB -0.847 41.224 42.059 0.020 0.000 0.913 332 L HN 0.451 nan 8.230 nan 0.000 0.440 333 S N 1.246 116.936 115.700 -0.017 0.000 2.370 333 S HA -0.271 4.196 4.470 -0.005 0.000 0.226 333 S C 2.044 176.527 174.600 -0.195 0.000 1.033 333 S CA 1.386 59.557 58.200 -0.049 0.000 1.011 333 S CB -0.559 62.642 63.200 0.001 0.000 0.852 333 S HN 0.580 nan 8.310 nan 0.000 0.457 334 R N 0.591 120.928 120.500 -0.271 0.000 2.237 334 R HA -0.010 4.326 4.340 -0.005 0.000 0.219 334 R C 1.439 177.248 176.300 -0.819 0.000 1.080 334 R CA 1.540 57.349 56.100 -0.484 0.000 0.995 334 R CB -0.821 29.211 30.300 -0.447 0.000 0.875 334 R HN 0.561 nan 8.270 nan 0.000 0.462 335 H N 0.264 119.090 119.070 -0.406 0.000 2.551 335 H HA 0.095 4.648 4.556 -0.005 0.000 0.271 335 H C -0.267 174.874 175.328 -0.312 0.000 0.984 335 H CA 0.418 56.263 56.048 -0.339 0.000 1.164 335 H CB 0.033 29.721 29.762 -0.123 0.000 1.437 335 H HN 0.506 nan 8.280 nan 0.000 0.550 336 H N -0.949 118.152 119.070 0.050 0.000 2.820 336 H HA -0.123 4.430 4.556 -0.005 0.000 0.295 336 H C 0.479 175.800 175.328 -0.012 0.000 1.187 336 H CA 0.276 56.328 56.048 0.007 0.000 1.144 336 H CB -1.631 28.132 29.762 0.001 0.000 1.354 336 H HN 0.489 nan 8.280 nan 0.000 0.395 337 A N 0.362 123.210 122.820 0.046 0.000 2.264 337 A HA 0.676 4.993 4.320 -0.005 0.000 0.304 337 A C 0.497 178.051 177.584 -0.050 0.000 1.100 337 A CA -0.598 51.440 52.037 0.002 0.000 0.839 337 A CB 0.843 19.850 19.000 0.011 0.000 1.121 337 A HN 0.311 nan 8.150 nan 0.000 0.496 338 I N 0.596 121.119 120.570 -0.078 0.000 2.440 338 I HA 0.255 4.422 4.170 -0.005 0.000 0.294 338 I C -0.182 175.914 176.117 -0.035 0.000 0.995 338 I CA -0.155 61.093 61.300 -0.088 0.000 1.306 338 I CB 1.352 39.301 38.000 -0.085 0.000 1.407 338 I HN 0.535 nan 8.210 nan 0.000 0.501 339 L N 7.140 128.347 121.223 -0.026 0.000 2.272 339 L HA 0.347 4.684 4.340 -0.005 0.000 0.284 339 L C -0.130 176.759 176.870 0.032 0.000 1.045 339 L CA -0.152 54.677 54.840 -0.018 0.000 0.842 339 L CB 0.154 42.170 42.059 -0.072 0.000 1.224 339 L HN 0.656 nan 8.230 nan 0.000 0.430 340 N N 3.965 122.701 118.700 0.061 0.000 2.406 340 N HA 0.150 4.887 4.740 -0.005 0.000 0.251 340 N C -0.840 174.772 175.510 0.170 0.000 1.069 340 N CA -0.402 52.711 53.050 0.106 0.000 0.947 340 N CB 0.658 39.185 38.487 0.067 0.000 1.111 340 N HN 0.411 nan 8.380 nan 0.000 0.497 341 F N 2.100 122.034 119.950 -0.027 0.000 2.590 341 F HA 0.559 5.083 4.527 -0.006 0.000 0.379 341 F C 0.725 176.512 175.800 -0.022 0.000 1.154 341 F CA -0.353 57.610 58.000 -0.060 0.000 1.136 341 F CB 1.432 40.360 39.000 -0.120 0.000 1.601 341 F HN 0.306 nan 8.300 nan 0.000 0.504 342 T N -1.889 112.173 114.554 -0.821 0.000 2.612 342 T HA 0.332 4.678 4.350 -0.005 0.000 0.296 342 T C -0.620 173.763 174.700 -0.528 0.000 1.148 342 T CA 0.307 62.095 62.100 -0.520 0.000 1.077 342 T CB 0.338 68.954 68.868 -0.418 0.000 1.591 342 T HN 0.817 nan 8.240 nan 0.000 0.479 343 C N 0.694 119.811 119.300 -0.305 0.000 4.326 343 C HA -0.108 4.349 4.460 -0.005 0.000 0.284 343 C C 1.783 176.699 174.990 -0.124 0.000 1.419 343 C CA 0.296 59.189 59.018 -0.208 0.000 1.920 343 C CB -3.000 24.604 27.740 -0.227 0.000 1.306 343 C HN 0.790 nan 8.230 nan 0.000 0.786 344 L N 1.709 122.893 121.223 -0.066 0.000 2.187 344 L HA -0.108 4.229 4.340 -0.005 0.000 0.213 344 L C 2.614 179.491 176.870 0.012 0.000 1.100 344 L CA 2.597 57.456 54.840 0.032 0.000 0.765 344 L CB -0.533 41.586 42.059 0.099 0.000 0.904 344 L HN 0.710 nan 8.230 nan 0.000 0.437 345 E N -0.968 119.199 120.200 -0.056 0.000 2.447 345 E HA -0.063 4.284 4.350 -0.005 0.000 0.195 345 E C 0.779 177.311 176.600 -0.113 0.000 1.028 345 E CA 0.095 56.439 56.400 -0.093 0.000 0.876 345 E CB -0.038 29.564 29.700 -0.163 0.000 0.885 345 E HN 0.345 nan 8.360 nan 0.000 0.500 346 M N 1.444 120.967 119.600 -0.129 0.000 2.242 346 M HA 0.307 4.784 4.480 -0.005 0.000 0.344 346 M C 0.301 176.519 176.300 -0.136 0.000 1.140 346 M CA 0.139 55.342 55.300 -0.163 0.000 1.160 346 M CB 1.069 33.525 32.600 -0.240 0.000 1.491 346 M HN -0.221 nan 8.290 nan 0.000 0.459 347 R N 0.961 121.380 120.500 -0.136 0.000 2.686 347 R HA 0.218 4.555 4.340 -0.005 0.000 0.286 347 R C -0.257 175.973 176.300 -0.117 0.000 0.969 347 R CA -0.884 55.154 56.100 -0.104 0.000 0.898 347 R CB 1.590 31.849 30.300 -0.069 0.000 1.183 347 R HN 0.641 nan 8.270 nan 0.000 0.456 348 D N 0.587 120.928 120.400 -0.099 0.000 2.158 348 D HA -0.188 4.449 4.640 -0.005 0.000 0.197 348 D C 1.699 177.963 176.300 -0.060 0.000 0.995 348 D CA 2.079 56.030 54.000 -0.081 0.000 0.846 348 D CB -0.025 40.743 40.800 -0.052 0.000 0.941 348 D HN 0.547 nan 8.370 nan 0.000 0.456 349 S N 0.137 115.806 115.700 -0.051 0.000 2.469 349 S HA -0.148 4.319 4.470 -0.005 0.000 0.238 349 S C 1.475 176.045 174.600 -0.050 0.000 0.998 349 S CA 0.710 58.886 58.200 -0.040 0.000 0.957 349 S CB -0.350 62.831 63.200 -0.031 0.000 0.764 349 S HN 0.340 nan 8.310 nan 0.000 0.514 350 E N 0.706 120.863 120.200 -0.073 0.000 2.489 350 E HA 0.117 4.464 4.350 -0.005 0.000 0.193 350 E C 0.016 176.564 176.600 -0.087 0.000 1.057 350 E CA 0.118 56.467 56.400 -0.085 0.000 0.866 350 E CB 0.143 29.775 29.700 -0.113 0.000 0.916 350 E HN 0.528 nan 8.360 nan 0.000 0.500 351 Q N 1.431 121.193 119.800 -0.064 0.000 2.274 351 Q HA 0.291 4.628 4.340 -0.005 0.000 0.260 351 Q C -2.258 173.749 176.000 0.011 0.000 0.974 351 Q CA -2.414 53.380 55.803 -0.015 0.000 0.876 351 Q CB 1.001 29.753 28.738 0.023 0.000 1.297 351 Q HN 0.033 nan 8.270 nan 0.000 0.446 352 P HA 0.089 nan 4.420 nan 0.000 0.268 352 P C 0.214 177.505 177.300 -0.015 0.000 1.204 352 P CA 0.093 63.200 63.100 0.013 0.000 0.768 352 P CB 0.920 32.637 31.700 0.028 0.000 0.842 353 S N 1.564 117.250 115.700 -0.023 0.000 2.402 353 S HA -0.167 4.300 4.470 -0.005 0.000 0.233 353 S C 1.315 175.879 174.600 -0.061 0.000 1.030 353 S CA 1.726 59.908 58.200 -0.029 0.000 1.003 353 S CB -0.634 62.559 63.200 -0.012 0.000 0.813 353 S HN 0.720 nan 8.310 nan 0.000 0.477 354 D N 1.102 121.458 120.400 -0.074 0.000 2.378 354 D HA 0.063 4.699 4.640 -0.005 0.000 0.227 354 D C 1.064 177.184 176.300 -0.301 0.000 1.012 354 D CA 0.672 54.613 54.000 -0.098 0.000 0.905 354 D CB -0.074 40.694 40.800 -0.054 0.000 0.895 354 D HN 0.422 nan 8.370 nan 0.000 0.532 355 A N 0.365 122.951 122.820 -0.390 0.000 2.343 355 A HA 0.084 4.401 4.320 -0.005 0.000 0.223 355 A C 0.776 177.924 177.584 -0.727 0.000 1.214 355 A CA -0.334 51.246 52.037 -0.761 0.000 0.900 355 A CB 0.025 18.720 19.000 -0.509 0.000 0.942 355 A HN -0.023 nan 8.150 nan 0.000 0.507 356 K N 0.704 120.897 120.400 -0.345 0.000 3.177 356 K HA -0.151 4.166 4.320 -0.005 0.000 0.266 356 K C 0.112 176.692 176.600 -0.034 0.000 0.937 356 K CA 0.993 57.205 56.287 -0.124 0.000 0.702 356 K CB -2.304 30.193 32.500 -0.004 0.000 1.365 356 K HN 0.525 nan 8.250 nan 0.000 0.466 357 S N -0.494 115.220 115.700 0.022 0.000 2.523 357 S HA 0.522 4.989 4.470 -0.005 0.000 0.275 357 S C 0.869 175.534 174.600 0.107 0.000 1.281 357 S CA 0.215 58.521 58.200 0.175 0.000 1.050 357 S CB 1.056 64.438 63.200 0.302 0.000 0.937 357 S HN 0.458 nan 8.310 nan 0.000 0.492 358 G N 5.240 114.103 108.800 0.106 0.000 4.904 358 G HA2 0.310 4.267 3.960 -0.005 0.000 0.265 358 G HA3 0.310 4.267 3.960 -0.005 0.000 0.265 358 G C -1.554 173.198 174.900 -0.247 0.000 1.227 358 G CA -0.830 44.245 45.100 -0.041 0.000 0.926 358 G HN 0.601 nan 8.290 nan 0.000 0.581 359 P HA -0.239 nan 4.420 nan 0.000 0.216 359 P C 1.459 178.615 177.300 -0.239 0.000 1.150 359 P CA 1.179 64.148 63.100 -0.218 0.000 0.843 359 P CB 0.482 31.983 31.700 -0.332 0.000 0.787 360 Q N -0.140 119.525 119.800 -0.225 0.000 2.050 360 Q HA -0.187 4.150 4.340 -0.005 0.000 0.202 360 Q C 2.261 178.063 176.000 -0.330 0.000 0.980 360 Q CA 1.617 57.278 55.803 -0.237 0.000 0.840 360 Q CB -0.364 28.265 28.738 -0.181 0.000 0.898 360 Q HN 0.276 nan 8.270 nan 0.000 0.424 361 E N 0.549 120.561 120.200 -0.313 0.000 2.106 361 E HA -0.165 4.182 4.350 -0.005 0.000 0.192 361 E C 1.687 178.022 176.600 -0.442 0.000 0.984 361 E CA 0.520 56.740 56.400 -0.300 0.000 0.806 361 E CB -0.166 29.487 29.700 -0.078 0.000 0.750 361 E HN 0.152 nan 8.360 nan 0.000 0.458 362 L N 0.078 120.875 121.223 -0.710 0.000 2.046 362 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 362 L C 1.986 178.654 176.870 -0.338 0.000 1.077 362 L CA 1.406 55.857 54.840 -0.649 0.000 0.747 362 L CB -0.439 41.297 42.059 -0.538 0.000 0.896 362 L HN 0.015 nan 8.230 nan 0.000 0.432 363 V N -0.076 119.718 119.914 -0.200 0.000 2.295 363 V HA -0.330 3.787 4.120 -0.005 0.000 0.246 363 V C 2.582 178.495 176.094 -0.303 0.000 1.049 363 V CA 2.154 64.402 62.300 -0.087 0.000 1.024 363 V CB -0.796 31.012 31.823 -0.026 0.000 0.648 363 V HN 0.587 nan 8.190 nan 0.000 0.447 364 Q N -0.393 119.090 119.800 -0.529 0.000 2.124 364 Q HA -0.282 4.055 4.340 -0.005 0.000 0.202 364 Q C 2.300 178.123 176.000 -0.296 0.000 0.977 364 Q CA 1.750 57.126 55.803 -0.712 0.000 0.850 364 Q CB -0.230 27.935 28.738 -0.956 0.000 0.901 364 Q HN 0.706 nan 8.270 nan 0.000 0.429 365 Q N 0.671 120.312 119.800 -0.265 0.000 2.046 365 Q HA -0.139 4.198 4.340 -0.005 0.000 0.200 365 Q C 2.163 178.001 176.000 -0.270 0.000 0.975 365 Q CA 1.394 57.093 55.803 -0.173 0.000 0.836 365 Q CB 0.175 28.883 28.738 -0.051 0.000 0.896 365 Q HN 0.245 nan 8.270 nan 0.000 0.428 366 V N 0.974 120.583 119.914 -0.507 0.000 2.295 366 V HA -0.263 3.854 4.120 -0.005 0.000 0.246 366 V C 2.338 178.103 176.094 -0.547 0.000 1.049 366 V CA 1.288 63.170 62.300 -0.697 0.000 1.024 366 V CB -0.537 30.421 31.823 -1.442 0.000 0.648 366 V HN 0.299 nan 8.190 nan 0.000 0.447 367 L N 0.084 120.998 121.223 -0.515 0.000 2.046 367 L HA -0.124 4.212 4.340 -0.005 0.000 0.208 367 L C 2.626 179.082 176.870 -0.692 0.000 1.077 367 L CA 1.986 56.380 54.840 -0.743 0.000 0.747 367 L CB -1.003 40.707 42.059 -0.581 0.000 0.896 367 L HN 0.248 nan 8.230 nan 0.000 0.432 368 S N -0.556 115.087 115.700 -0.094 0.000 2.383 368 S HA -0.113 4.354 4.470 -0.005 0.000 0.227 368 S C 2.052 176.700 174.600 0.080 0.000 1.026 368 S CA 1.064 59.437 58.200 0.289 0.000 0.981 368 S CB -0.754 62.557 63.200 0.185 0.000 0.818 368 S HN 0.596 nan 8.310 nan 0.000 0.472 369 G N 1.374 110.118 108.800 -0.093 0.000 2.421 369 G HA2 -0.058 3.899 3.960 -0.005 0.000 0.216 369 G HA3 -0.058 3.899 3.960 -0.005 0.000 0.216 369 G C 1.456 176.308 174.900 -0.081 0.000 1.171 369 G CA 0.923 45.970 45.100 -0.088 0.000 0.775 369 G HN 0.553 nan 8.290 nan 0.000 0.543 370 G N 0.056 108.743 108.800 -0.188 0.000 2.446 370 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.217 370 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.217 370 G C 1.592 176.473 174.900 -0.031 0.000 1.168 370 G CA 0.945 45.940 45.100 -0.176 0.000 0.771 370 G HN 0.389 nan 8.290 nan 0.000 0.551 371 W N 1.049 122.376 121.300 0.046 0.000 2.374 371 W HA 0.085 4.742 4.660 -0.004 0.000 0.288 371 W C 2.655 179.086 176.519 -0.147 0.000 1.218 371 W CA 0.573 57.919 57.345 0.002 0.000 1.245 371 W CB -0.542 28.968 29.460 0.083 0.000 1.126 371 W HN 0.244 nan 8.180 nan 0.000 0.545 372 R N 0.043 120.629 120.500 0.143 0.000 2.148 372 R HA -0.087 4.250 4.340 -0.005 0.000 0.223 372 R C 1.423 177.594 176.300 -0.215 0.000 1.088 372 R CA 0.791 56.844 56.100 -0.077 0.000 0.985 372 R CB -0.172 30.123 30.300 -0.008 0.000 0.880 372 R HN 0.022 nan 8.270 nan 0.000 0.451 373 E N -0.078 120.088 120.200 -0.058 0.000 2.489 373 E HA -0.037 4.310 4.350 -0.005 0.000 0.193 373 E C -0.478 176.246 176.600 0.206 0.000 1.057 373 E CA -0.074 56.372 56.400 0.076 0.000 0.866 373 E CB -0.008 29.723 29.700 0.052 0.000 0.916 373 E HN 0.268 nan 8.360 nan 0.000 0.500 374 Y N -0.428 119.958 120.300 0.143 0.000 3.689 374 Y HA -0.259 4.287 4.550 -0.006 0.000 0.221 374 Y C 0.632 176.595 175.900 0.104 0.000 1.247 374 Y CA 0.321 58.501 58.100 0.133 0.000 1.671 374 Y CB -2.398 36.116 38.460 0.089 0.000 1.521 374 Y HN 0.156 nan 8.280 nan 0.000 0.632 375 I N -2.316 118.360 120.570 0.177 0.000 2.982 375 I HA 0.733 4.900 4.170 -0.005 0.000 0.312 375 I C 0.415 176.596 176.117 0.106 0.000 1.041 375 I CA -1.724 59.636 61.300 0.100 0.000 1.053 375 I CB 1.668 39.690 38.000 0.037 0.000 1.248 375 I HN -0.059 nan 8.210 nan 0.000 0.471 376 R N 1.965 122.458 120.500 -0.011 0.000 2.441 376 R HA 0.618 4.955 4.340 -0.005 0.000 0.284 376 R C -1.173 175.148 176.300 0.035 0.000 1.070 376 R CA -0.617 55.464 56.100 -0.030 0.000 1.047 376 R CB 1.493 31.484 30.300 -0.516 0.000 1.016 376 R HN 0.485 nan 8.270 nan 0.000 0.477 377 V N 2.310 122.337 119.914 0.188 0.000 2.443 377 V HA 0.579 4.696 4.120 -0.005 0.000 0.293 377 V C -0.205 176.040 176.094 0.251 0.000 1.021 377 V CA -0.656 61.697 62.300 0.089 0.000 0.848 377 V CB 1.424 33.118 31.823 -0.214 0.000 0.998 377 V HN 0.979 nan 8.190 nan 0.000 0.424 378 A N 3.495 126.451 122.820 0.226 0.000 2.347 378 A HA 1.090 5.407 4.320 -0.005 0.000 0.301 378 A C 0.167 177.887 177.584 0.227 0.000 1.163 378 A CA -0.199 52.011 52.037 0.288 0.000 0.860 378 A CB 1.972 21.162 19.000 0.315 0.000 1.367 378 A HN 1.407 nan 8.150 nan 0.000 0.461 379 G N -1.241 107.696 108.800 0.229 0.000 2.559 379 G HA2 0.573 4.530 3.960 -0.005 0.000 0.291 379 G HA3 0.573 4.530 3.960 -0.005 0.000 0.291 379 G C -1.713 173.281 174.900 0.158 0.000 1.424 379 G CA -0.608 44.601 45.100 0.182 0.000 0.786 379 G HN 0.734 nan 8.290 nan 0.000 0.485 380 E N -0.169 120.077 120.200 0.077 0.000 2.410 380 E HA 0.349 4.695 4.350 -0.005 0.000 0.269 380 E C -0.711 175.880 176.600 -0.015 0.000 0.937 380 E CA -1.169 55.264 56.400 0.055 0.000 0.793 380 E CB 1.990 31.699 29.700 0.015 0.000 1.314 380 E HN 0.613 nan 8.360 nan 0.000 0.447 381 N N 0.410 119.082 118.700 -0.047 0.000 2.529 381 N HA 0.165 4.902 4.740 -0.005 0.000 0.278 381 N C 0.165 175.583 175.510 -0.153 0.000 1.146 381 N CA -0.005 52.976 53.050 -0.116 0.000 0.980 381 N CB 1.748 40.126 38.487 -0.181 0.000 1.124 381 N HN 0.543 nan 8.380 nan 0.000 0.458 382 A N 2.933 125.663 122.820 -0.151 0.000 1.840 382 A HA 0.098 4.415 4.320 -0.005 0.000 0.214 382 A C 1.091 178.595 177.584 -0.134 0.000 1.198 382 A CA 0.691 52.654 52.037 -0.123 0.000 0.608 382 A CB -0.296 18.652 19.000 -0.086 0.000 0.839 382 A HN 0.669 nan 8.150 nan 0.000 0.443 383 L N -0.754 120.366 121.223 -0.170 0.000 2.322 383 L HA 0.404 4.741 4.340 -0.005 0.000 0.269 383 L C -2.598 174.110 176.870 -0.269 0.000 1.012 383 L CA -2.513 52.214 54.840 -0.188 0.000 0.815 383 L CB 1.457 43.410 42.059 -0.176 0.000 1.295 383 L HN -0.046 nan 8.230 nan 0.000 0.438 384 P HA 0.117 nan 4.420 nan 0.000 0.263 384 P C -1.140 175.862 177.300 -0.496 0.000 1.195 384 P CA 0.069 62.919 63.100 -0.416 0.000 0.762 384 P CB 0.438 31.967 31.700 -0.285 0.000 0.799 385 R N 2.897 122.994 120.500 -0.670 0.000 2.626 385 R HA 0.318 4.655 4.340 -0.005 0.000 0.274 385 R C -0.630 175.254 176.300 -0.694 0.000 1.031 385 R CA -0.518 55.236 56.100 -0.575 0.000 0.898 385 R CB 1.348 31.385 30.300 -0.438 0.000 1.222 385 R HN 0.465 nan 8.270 nan 0.000 0.455 386 Y N -0.657 119.571 120.300 -0.121 0.000 2.563 386 Y HA 0.088 4.635 4.550 -0.006 0.000 0.250 386 Y C 0.474 176.375 175.900 0.001 0.000 1.126 386 Y CA -0.727 57.374 58.100 0.002 0.000 1.231 386 Y CB 0.744 39.262 38.460 0.097 0.000 1.288 386 Y HN 0.458 nan 8.280 nan 0.000 0.537 387 D N 0.250 120.630 120.400 -0.035 0.000 2.264 387 D HA 0.256 4.893 4.640 -0.005 0.000 0.249 387 D C 1.271 177.576 176.300 0.008 0.000 1.070 387 D CA 0.374 54.384 54.000 0.016 0.000 0.912 387 D CB 2.205 42.994 40.800 -0.018 0.000 1.193 387 D HN 0.103 nan 8.370 nan 0.000 0.427 388 A N 2.658 125.562 122.820 0.139 0.000 1.917 388 A HA -0.226 4.090 4.320 -0.005 0.000 0.219 388 A C 2.144 179.787 177.584 0.098 0.000 1.182 388 A CA 2.223 54.372 52.037 0.186 0.000 0.633 388 A CB -1.076 17.996 19.000 0.120 0.000 0.819 388 A HN 0.732 nan 8.150 nan 0.000 0.448 389 T N 0.171 114.738 114.554 0.022 0.000 2.684 389 T HA -0.067 4.280 4.350 -0.005 0.000 0.267 389 T C 2.229 176.900 174.700 -0.047 0.000 1.036 389 T CA 1.802 63.898 62.100 -0.006 0.000 1.148 389 T CB -0.508 68.346 68.868 -0.024 0.000 0.863 389 T HN 0.656 nan 8.240 nan 0.000 0.436 390 A N 0.480 123.210 122.820 -0.149 0.000 1.902 390 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 390 A C 2.061 179.514 177.584 -0.218 0.000 1.181 390 A CA 1.463 53.356 52.037 -0.239 0.000 0.623 390 A CB -1.009 17.750 19.000 -0.402 0.000 0.818 390 A HN 0.547 nan 8.150 nan 0.000 0.443 391 Y N 0.698 120.926 120.300 -0.119 0.000 2.242 391 Y HA -0.145 4.402 4.550 -0.005 0.000 0.291 391 Y C 2.410 178.319 175.900 0.016 0.000 1.137 391 Y CA 1.227 59.218 58.100 -0.182 0.000 1.181 391 Y CB -0.513 37.841 38.460 -0.176 0.000 0.989 391 Y HN 0.315 nan 8.280 nan 0.000 0.527 392 N N -0.044 118.761 118.700 0.175 0.000 2.188 392 N HA -0.172 4.565 4.740 -0.005 0.000 0.184 392 N C 1.870 177.454 175.510 0.124 0.000 1.018 392 N CA 1.208 54.341 53.050 0.139 0.000 0.858 392 N CB -0.400 38.143 38.487 0.093 0.000 0.989 392 N HN 0.356 nan 8.380 nan 0.000 0.426 393 Q N 1.073 120.925 119.800 0.087 0.000 2.079 393 Q HA 0.071 4.408 4.340 -0.005 0.000 0.200 393 Q C 1.939 178.023 176.000 0.140 0.000 0.974 393 Q CA 1.095 56.953 55.803 0.091 0.000 0.840 393 Q CB -0.273 28.482 28.738 0.028 0.000 0.898 393 Q HN 0.393 nan 8.270 nan 0.000 0.430 394 I N -0.251 120.403 120.570 0.141 0.000 2.179 394 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 394 I C 2.096 178.372 176.117 0.265 0.000 1.088 394 I CA 1.105 62.532 61.300 0.211 0.000 1.357 394 I CB -0.326 37.815 38.000 0.235 0.000 1.051 394 I HN 0.220 nan 8.210 nan 0.000 0.409 395 I N 0.286 121.023 120.570 0.278 0.000 2.264 395 I HA -0.301 3.866 4.170 -0.005 0.000 0.248 395 I C 2.542 178.736 176.117 0.129 0.000 1.111 395 I CA 1.101 62.514 61.300 0.188 0.000 1.382 395 I CB -0.319 37.770 38.000 0.148 0.000 1.060 395 I HN 0.266 nan 8.210 nan 0.000 0.418 396 L N 1.218 122.531 121.223 0.149 0.000 1.994 396 L HA -0.216 4.120 4.340 -0.005 0.000 0.208 396 L C 2.128 179.106 176.870 0.180 0.000 1.071 396 L CA 1.997 56.923 54.840 0.144 0.000 0.745 396 L CB -0.949 41.231 42.059 0.201 0.000 0.892 396 L HN 0.211 nan 8.230 nan 0.000 0.431 397 N N -0.025 118.861 118.700 0.311 0.000 2.309 397 N HA -0.083 4.654 4.740 -0.005 0.000 0.182 397 N C 1.773 177.467 175.510 0.307 0.000 1.018 397 N CA 1.250 54.563 53.050 0.439 0.000 0.876 397 N CB -0.260 38.484 38.487 0.428 0.000 0.972 397 N HN 0.552 nan 8.380 nan 0.000 0.434 398 A N 0.711 123.660 122.820 0.216 0.000 1.969 398 A HA -0.011 4.306 4.320 -0.005 0.000 0.218 398 A C 1.067 178.704 177.584 0.088 0.000 1.169 398 A CA 1.079 53.222 52.037 0.176 0.000 0.635 398 A CB 0.089 19.160 19.000 0.118 0.000 0.810 398 A HN 0.173 nan 8.150 nan 0.000 0.445 399 R N -1.423 119.073 120.500 -0.007 0.000 2.718 399 R HA 0.214 4.551 4.340 -0.005 0.000 0.266 399 R C -2.490 173.663 176.300 -0.246 0.000 1.776 399 R CA -1.465 54.556 56.100 -0.132 0.000 1.567 399 R CB 1.044 31.278 30.300 -0.109 0.000 1.336 399 R HN 0.123 nan 8.270 nan 0.000 0.619 400 P HA -0.218 nan 4.420 nan 0.000 0.218 400 P C 0.307 177.273 177.300 -0.556 0.000 1.152 400 P CA 1.502 64.047 63.100 -0.925 0.000 0.857 400 P CB 0.302 30.952 31.700 -1.751 0.000 0.787 401 Q N -1.051 118.513 119.800 -0.394 0.000 2.206 401 Q HA 0.363 4.700 4.340 -0.005 0.000 0.265 401 Q C 0.775 176.675 176.000 -0.167 0.000 0.866 401 Q CA -0.128 55.533 55.803 -0.236 0.000 1.073 401 Q CB 0.353 28.957 28.738 -0.224 0.000 1.165 401 Q HN 0.116 nan 8.270 nan 0.000 0.465 402 G N 0.443 109.150 108.800 -0.154 0.000 2.806 402 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.236 402 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.236 402 G C -0.064 174.773 174.900 -0.105 0.000 1.387 402 G CA -0.591 44.447 45.100 -0.105 0.000 0.884 402 G HN 0.183 nan 8.290 nan 0.000 0.560 403 V N 1.011 120.878 119.914 -0.079 0.000 2.924 403 V HA 0.370 4.487 4.120 -0.005 0.000 0.305 403 V C 0.735 176.787 176.094 -0.070 0.000 1.073 403 V CA 0.357 62.614 62.300 -0.072 0.000 1.098 403 V CB 1.550 33.339 31.823 -0.056 0.000 1.000 403 V HN 0.949 nan 8.190 nan 0.000 0.484 404 N N 2.616 121.276 118.700 -0.067 0.000 2.417 404 N HA 0.271 5.008 4.740 -0.005 0.000 0.274 404 N C 0.416 175.898 175.510 -0.046 0.000 0.987 404 N CA -0.287 52.726 53.050 -0.062 0.000 0.912 404 N CB 0.921 39.365 38.487 -0.072 0.000 1.177 404 N HN 0.589 nan 8.380 nan 0.000 0.490 405 N N 2.117 120.793 118.700 -0.040 0.000 2.459 405 N HA -0.025 4.711 4.740 -0.005 0.000 0.181 405 N C -0.691 174.801 175.510 -0.030 0.000 1.046 405 N CA 0.537 53.568 53.050 -0.033 0.000 0.904 405 N CB 0.023 38.493 38.487 -0.029 0.000 0.964 405 N HN 0.549 nan 8.380 nan 0.000 0.444 406 N N 0.162 118.843 118.700 -0.033 0.000 2.765 406 N HA 0.405 5.141 4.740 -0.005 0.000 0.277 406 N C -0.604 174.886 175.510 -0.032 0.000 1.750 406 N CA -0.321 52.711 53.050 -0.030 0.000 0.827 406 N CB 1.704 40.175 38.487 -0.027 0.000 1.200 406 N HN 0.115 nan 8.380 nan 0.000 0.494 407 G N 1.034 109.814 108.800 -0.033 0.000 2.354 407 G HA2 -0.056 3.900 3.960 -0.005 0.000 0.582 407 G HA3 -0.056 3.900 3.960 -0.005 0.000 0.582 407 G C -3.253 171.624 174.900 -0.037 0.000 1.316 407 G CA -1.219 43.861 45.100 -0.033 0.000 0.995 407 G HN 0.072 nan 8.290 nan 0.000 0.573 408 P HA 0.271 nan 4.420 nan 0.000 0.270 408 P C -2.399 174.858 177.300 -0.070 0.000 1.223 408 P CA -0.740 62.340 63.100 -0.035 0.000 0.785 408 P CB 0.060 31.749 31.700 -0.018 0.000 0.923 409 P HA -0.043 nan 4.420 nan 0.000 0.266 409 P C 0.813 177.994 177.300 -0.199 0.000 1.193 409 P CA 0.134 63.151 63.100 -0.138 0.000 0.770 409 P CB 0.528 32.141 31.700 -0.145 0.000 0.836 410 K N 1.291 121.554 120.400 -0.227 0.000 2.063 410 K HA -0.001 4.316 4.320 -0.005 0.000 0.208 410 K C 0.903 177.231 176.600 -0.453 0.000 1.048 410 K CA 1.314 57.431 56.287 -0.283 0.000 0.928 410 K CB -0.341 32.007 32.500 -0.254 0.000 0.713 410 K HN 0.515 nan 8.250 nan 0.000 0.442 411 L N 0.473 121.371 121.223 -0.543 0.000 2.431 411 L HA 0.277 4.613 4.340 -0.005 0.000 0.266 411 L C -0.744 175.719 176.870 -0.679 0.000 0.978 411 L CA -0.702 53.600 54.840 -0.896 0.000 0.822 411 L CB 2.366 43.780 42.059 -1.075 0.000 1.310 411 L HN 0.004 nan 8.230 nan 0.000 0.409 412 S N 2.157 117.442 115.700 -0.692 0.000 2.542 412 S HA 0.586 5.053 4.470 -0.005 0.000 0.276 412 S C -0.948 173.749 174.600 0.161 0.000 1.148 412 S CA -1.027 57.059 58.200 -0.189 0.000 0.886 412 S CB 1.451 64.599 63.200 -0.085 0.000 1.109 412 S HN 0.515 nan 8.310 nan 0.000 0.458 413 M N 2.487 122.317 119.600 0.382 0.000 2.241 413 M HA 0.334 4.811 4.480 -0.005 0.000 0.335 413 M C 0.712 177.288 176.300 0.461 0.000 1.122 413 M CA -0.446 55.177 55.300 0.538 0.000 1.164 413 M CB 0.202 33.062 32.600 0.434 0.000 1.459 413 M HN 0.851 nan 8.290 nan 0.000 0.461 414 F N 1.008 121.158 119.950 0.334 0.000 2.234 414 F HA 0.135 4.659 4.527 -0.005 0.000 0.299 414 F C 0.965 177.028 175.800 0.439 0.000 1.087 414 F CA 1.329 59.520 58.000 0.318 0.000 1.340 414 F CB 0.193 39.309 39.000 0.194 0.000 1.031 414 F HN 0.559 nan 8.300 nan 0.000 0.500 415 G N -1.021 108.021 108.800 0.403 0.000 2.466 415 G HA2 0.478 4.435 3.960 -0.005 0.000 0.291 415 G HA3 0.478 4.435 3.960 -0.005 0.000 0.291 415 G C -2.268 172.841 174.900 0.349 0.000 1.460 415 G CA -0.500 44.810 45.100 0.349 0.000 0.791 415 G HN -0.021 nan 8.290 nan 0.000 0.505 416 V N 0.214 120.335 119.914 0.345 0.000 2.638 416 V HA 0.691 4.808 4.120 -0.005 0.000 0.306 416 V C -0.282 176.066 176.094 0.424 0.000 1.052 416 V CA -0.598 61.908 62.300 0.343 0.000 0.885 416 V CB 2.130 34.148 31.823 0.326 0.000 0.999 416 V HN 0.842 nan 8.190 nan 0.000 0.424 417 T N 4.632 119.409 114.554 0.372 0.000 2.772 417 T HA 0.396 4.743 4.350 -0.005 0.000 0.288 417 T C -0.835 174.071 174.700 0.343 0.000 0.994 417 T CA -0.152 62.176 62.100 0.379 0.000 0.951 417 T CB 0.450 69.474 68.868 0.259 0.000 0.933 417 T HN 0.519 nan 8.240 nan 0.000 0.447 418 Y N 4.211 124.693 120.300 0.303 0.000 2.316 418 Y HA 0.552 5.098 4.550 -0.005 0.000 0.331 418 Y C -0.571 175.432 175.900 0.171 0.000 1.083 418 Y CA -1.187 57.075 58.100 0.270 0.000 1.206 418 Y CB 0.572 39.308 38.460 0.459 0.000 1.195 418 Y HN 0.546 nan 8.280 nan 0.000 0.497 419 L N 8.010 128.880 121.223 -0.589 0.000 2.287 419 L HA 0.619 4.956 4.340 -0.005 0.000 0.287 419 L C -0.936 175.410 176.870 -0.873 0.000 1.022 419 L CA -0.253 54.312 54.840 -0.457 0.000 0.814 419 L CB 0.696 42.584 42.059 -0.285 0.000 1.217 419 L HN 0.837 nan 8.230 nan 0.000 0.420 420 R N 3.837 124.112 120.500 -0.375 0.000 2.710 420 R HA 0.477 4.814 4.340 -0.005 0.000 0.270 420 R C -1.777 174.610 176.300 0.146 0.000 1.021 420 R CA -1.035 55.043 56.100 -0.036 0.000 0.889 420 R CB 1.328 31.615 30.300 -0.021 0.000 1.243 420 R HN 0.632 nan 8.270 nan 0.000 0.464 421 L N 2.866 124.174 121.223 0.141 0.000 2.418 421 L HA 0.347 4.684 4.340 -0.005 0.000 0.274 421 L C -0.948 175.967 176.870 0.075 0.000 1.135 421 L CA 1.032 55.934 54.840 0.104 0.000 0.870 421 L CB 0.616 42.723 42.059 0.080 0.000 1.154 421 L HN 0.768 nan 8.230 nan 0.000 0.462 422 S N 1.920 117.654 115.700 0.057 0.000 2.688 422 S HA 0.477 4.943 4.470 -0.005 0.000 0.275 422 S C 0.254 174.837 174.600 -0.028 0.000 1.175 422 S CA -0.648 57.572 58.200 0.034 0.000 0.818 422 S CB 0.822 64.070 63.200 0.080 0.000 1.157 422 S HN 0.564 nan 8.310 nan 0.000 0.482 423 D N 0.960 121.336 120.400 -0.039 0.000 2.117 423 D HA -0.083 4.554 4.640 -0.005 0.000 0.198 423 D C 0.934 177.164 176.300 -0.117 0.000 0.982 423 D CA 1.478 55.430 54.000 -0.080 0.000 0.828 423 D CB -0.423 40.341 40.800 -0.059 0.000 0.967 423 D HN 0.553 nan 8.370 nan 0.000 0.464 424 D N 0.804 121.137 120.400 -0.112 0.000 2.116 424 D HA -0.160 4.477 4.640 -0.005 0.000 0.193 424 D C 2.163 178.255 176.300 -0.345 0.000 0.998 424 D CA 0.426 54.282 54.000 -0.240 0.000 0.836 424 D CB -0.477 40.171 40.800 -0.253 0.000 0.951 424 D HN 0.140 nan 8.370 nan 0.000 0.449 425 L N 0.096 121.207 121.223 -0.187 0.000 2.079 425 L HA -0.134 4.202 4.340 -0.005 0.000 0.210 425 L C 1.735 178.530 176.870 -0.124 0.000 1.081 425 L CA 1.412 56.212 54.840 -0.068 0.000 0.752 425 L CB -0.353 41.756 42.059 0.085 0.000 0.896 425 L HN -0.033 nan 8.230 nan 0.000 0.433 426 L N -0.390 120.669 121.223 -0.273 0.000 2.610 426 L HA 0.055 4.392 4.340 -0.005 0.000 0.232 426 L C 1.161 177.885 176.870 -0.244 0.000 1.149 426 L CA 0.591 55.136 54.840 -0.491 0.000 0.872 426 L CB -1.026 40.745 42.059 -0.479 0.000 0.992 426 L HN 0.351 nan 8.230 nan 0.000 0.447 427 Q N 0.005 119.723 119.800 -0.137 0.000 2.361 427 Q HA -0.078 4.259 4.340 -0.005 0.000 0.276 427 Q C 1.281 177.293 176.000 0.021 0.000 1.022 427 Q CA 0.122 55.881 55.803 -0.074 0.000 0.898 427 Q CB 0.870 29.548 28.738 -0.099 0.000 1.246 427 Q HN 0.113 nan 8.270 nan 0.000 0.410 428 K N 1.260 121.680 120.400 0.032 0.000 2.030 428 K HA -0.343 3.974 4.320 -0.005 0.000 0.222 428 K C 2.102 178.761 176.600 0.098 0.000 1.056 428 K CA 2.524 58.858 56.287 0.079 0.000 0.957 428 K CB -0.249 32.276 32.500 0.042 0.000 0.727 428 K HN 0.765 nan 8.250 nan 0.000 0.452 429 S N 0.516 116.250 115.700 0.057 0.000 2.356 429 S HA -0.152 4.314 4.470 -0.005 0.000 0.223 429 S C 1.789 176.444 174.600 0.091 0.000 1.032 429 S CA 1.427 59.662 58.200 0.059 0.000 1.005 429 S CB -0.634 62.587 63.200 0.035 0.000 0.867 429 S HN 0.329 nan 8.310 nan 0.000 0.449 430 N N 1.086 119.832 118.700 0.077 0.000 2.084 430 N HA -0.022 4.715 4.740 -0.005 0.000 0.190 430 N C 1.377 177.039 175.510 0.253 0.000 1.030 430 N CA 1.289 54.415 53.050 0.126 0.000 0.849 430 N CB -0.816 37.626 38.487 -0.074 0.000 1.012 430 N HN 0.450 nan 8.380 nan 0.000 0.423 431 F N 2.588 122.561 119.950 0.039 0.000 2.171 431 F HA -0.054 4.470 4.527 -0.005 0.000 0.300 431 F C 2.187 178.048 175.800 0.102 0.000 1.090 431 F CA 0.872 58.918 58.000 0.076 0.000 1.293 431 F CB -0.629 38.383 39.000 0.020 0.000 1.013 431 F HN 0.109 nan 8.300 nan 0.000 0.486 432 N N 1.032 119.780 118.700 0.080 0.000 2.104 432 N HA -0.218 4.519 4.740 -0.005 0.000 0.190 432 N C 1.995 177.461 175.510 -0.074 0.000 1.024 432 N CA 1.989 55.017 53.050 -0.036 0.000 0.853 432 N CB -0.247 38.250 38.487 0.016 0.000 1.008 432 N HN 0.385 nan 8.380 nan 0.000 0.424 433 I N -0.106 120.472 120.570 0.012 0.000 2.286 433 I HA -0.209 3.958 4.170 -0.005 0.000 0.245 433 I C 2.197 178.196 176.117 -0.197 0.000 1.104 433 I CA 0.598 61.892 61.300 -0.009 0.000 1.397 433 I CB -0.466 37.634 38.000 0.167 0.000 1.072 433 I HN 0.037 nan 8.210 nan 0.000 0.417 434 F N 2.447 122.216 119.950 -0.302 0.000 2.091 434 F HA -0.265 4.259 4.527 -0.005 0.000 0.299 434 F C 2.420 177.938 175.800 -0.470 0.000 1.103 434 F CA 1.791 59.497 58.000 -0.490 0.000 1.228 434 F CB -0.298 38.556 39.000 -0.242 0.000 0.984 434 F HN -0.139 nan 8.300 nan 0.000 0.477 435 K N 0.241 120.350 120.400 -0.486 0.000 2.044 435 K HA -0.234 4.083 4.320 -0.005 0.000 0.210 435 K C 2.038 178.344 176.600 -0.490 0.000 1.049 435 K CA 2.136 58.100 56.287 -0.538 0.000 0.927 435 K CB -0.261 31.976 32.500 -0.438 0.000 0.713 435 K HN 0.293 nan 8.250 nan 0.000 0.443 436 K N 0.068 120.243 120.400 -0.374 0.000 2.097 436 K HA -0.160 4.157 4.320 -0.005 0.000 0.206 436 K C 2.014 178.388 176.600 -0.376 0.000 1.049 436 K CA 1.377 57.484 56.287 -0.301 0.000 0.933 436 K CB -0.269 32.119 32.500 -0.187 0.000 0.717 436 K HN 0.097 nan 8.250 nan 0.000 0.442 437 F N 1.811 121.349 119.950 -0.687 0.000 2.095 437 F HA -0.228 4.296 4.527 -0.005 0.000 0.298 437 F C 1.824 177.186 175.800 -0.730 0.000 1.104 437 F CA 1.236 58.784 58.000 -0.755 0.000 1.232 437 F CB -0.530 37.705 39.000 -1.276 0.000 0.987 437 F HN -0.283 nan 8.300 nan 0.000 0.475 438 V N 0.619 119.799 119.914 -1.223 0.000 2.343 438 V HA -0.271 3.846 4.120 -0.005 0.000 0.247 438 V C 2.447 177.885 176.094 -1.093 0.000 1.051 438 V CA 1.742 63.239 62.300 -1.337 0.000 1.036 438 V CB -0.976 30.201 31.823 -1.078 0.000 0.654 438 V HN 0.468 nan 8.190 nan 0.000 0.451 439 L N 0.216 121.030 121.223 -0.682 0.000 2.012 439 L HA -0.162 4.175 4.340 -0.005 0.000 0.210 439 L C 2.467 179.104 176.870 -0.388 0.000 1.073 439 L CA 2.006 56.593 54.840 -0.422 0.000 0.748 439 L CB -0.710 41.182 42.059 -0.278 0.000 0.891 439 L HN 0.153 nan 8.230 nan 0.000 0.431 440 K N -0.998 119.161 120.400 -0.401 0.000 2.097 440 K HA -0.075 4.242 4.320 -0.005 0.000 0.205 440 K C 2.040 178.425 176.600 -0.358 0.000 1.050 440 K CA 1.246 57.353 56.287 -0.298 0.000 0.938 440 K CB -0.545 31.831 32.500 -0.206 0.000 0.718 440 K HN 0.336 nan 8.250 nan 0.000 0.442 441 M N 0.171 119.414 119.600 -0.594 0.000 2.213 441 M HA -0.117 4.360 4.480 -0.005 0.000 0.263 441 M C 1.289 177.285 176.300 -0.506 0.000 1.062 441 M CA 1.494 56.443 55.300 -0.586 0.000 1.105 441 M CB -0.916 31.142 32.600 -0.904 0.000 1.385 441 M HN 0.284 nan 8.290 nan 0.000 0.417 442 H N -0.143 118.507 119.070 -0.700 0.000 2.555 442 H HA 0.323 4.876 4.556 -0.005 0.000 0.283 442 H C 0.749 175.867 175.328 -0.350 0.000 1.037 442 H CA -0.030 55.514 56.048 -0.840 0.000 1.169 442 H CB 0.091 29.369 29.762 -0.807 0.000 1.375 442 H HN 0.449 nan 8.280 nan 0.000 0.582 443 A N 1.714 124.437 122.820 -0.161 0.000 2.687 443 A HA -0.287 4.030 4.320 -0.005 0.000 0.299 443 A C 0.571 178.120 177.584 -0.059 0.000 1.497 443 A CA 0.814 52.798 52.037 -0.088 0.000 0.751 443 A CB -1.879 17.097 19.000 -0.040 0.000 1.048 443 A HN 0.781 nan 8.150 nan 0.000 0.464 444 D N -2.537 117.812 120.400 -0.085 0.000 3.006 444 D HA -0.183 4.454 4.640 -0.005 0.000 0.208 444 D C 0.333 176.617 176.300 -0.026 0.000 1.116 444 D CA 2.035 55.996 54.000 -0.065 0.000 0.998 444 D CB -0.556 40.212 40.800 -0.053 0.000 1.124 444 D HN 0.881 nan 8.370 nan 0.000 0.413 445 Q N 0.690 120.499 119.800 0.015 0.000 2.221 445 Q HA 0.345 4.681 4.340 -0.005 0.000 0.242 445 Q C 0.273 176.325 176.000 0.087 0.000 0.940 445 Q CA -0.238 55.597 55.803 0.053 0.000 0.896 445 Q CB 0.935 29.733 28.738 0.099 0.000 1.226 445 Q HN 0.071 nan 8.270 nan 0.000 0.463 446 D N 0.255 120.696 120.400 0.067 0.000 2.358 446 D HA 0.043 4.680 4.640 -0.005 0.000 0.244 446 D C -0.274 176.107 176.300 0.135 0.000 1.163 446 D CA -0.282 53.777 54.000 0.099 0.000 0.945 446 D CB 0.265 41.102 40.800 0.061 0.000 1.152 446 D HN 0.335 nan 8.370 nan 0.000 0.451 447 Y N 0.682 121.025 120.300 0.071 0.000 2.987 447 Y HA -0.072 4.476 4.550 -0.005 0.000 0.339 447 Y C -0.251 175.618 175.900 -0.051 0.000 1.272 447 Y CA -0.230 57.888 58.100 0.030 0.000 1.562 447 Y CB 0.269 38.757 38.460 0.046 0.000 1.253 447 Y HN 0.235 nan 8.280 nan 0.000 0.604 448 C N 7.774 126.475 119.300 -0.999 0.000 2.322 448 C HA 0.721 5.178 4.460 -0.005 0.000 0.324 448 C C 1.162 175.538 174.990 -1.023 0.000 1.249 448 C CA -0.138 58.340 59.018 -0.898 0.000 1.453 448 C CB -0.644 26.575 27.740 -0.868 0.000 2.145 448 C HN 1.091 nan 8.230 nan 0.000 0.466 449 A N 4.434 126.807 122.820 -0.744 0.000 1.929 449 A HA 0.010 4.327 4.320 -0.005 0.000 0.216 449 A C 1.156 178.618 177.584 -0.203 0.000 1.176 449 A CA 0.921 52.742 52.037 -0.360 0.000 0.628 449 A CB -0.436 18.527 19.000 -0.061 0.000 0.816 449 A HN 0.916 nan 8.150 nan 0.000 0.444 450 N N 0.261 118.812 118.700 -0.248 0.000 2.415 450 N HA 0.213 4.950 4.740 -0.005 0.000 0.246 450 N C -2.149 173.084 175.510 -0.461 0.000 1.078 450 N CA -1.642 51.256 53.050 -0.253 0.000 0.942 450 N CB 1.173 39.537 38.487 -0.205 0.000 1.140 450 N HN -0.057 nan 8.380 nan 0.000 0.501 451 P HA -0.220 nan 4.420 nan 0.000 0.218 451 P C 1.143 177.940 177.300 -0.837 0.000 1.148 451 P CA 1.008 63.453 63.100 -1.092 0.000 0.822 451 P CB 0.155 31.565 31.700 -0.483 0.000 0.784 452 Q N 0.593 120.138 119.800 -0.425 0.000 2.197 452 Q HA -0.238 4.099 4.340 -0.005 0.000 0.207 452 Q C 1.685 177.521 176.000 -0.274 0.000 0.984 452 Q CA 1.765 57.409 55.803 -0.266 0.000 0.869 452 Q CB -0.300 28.336 28.738 -0.170 0.000 0.906 452 Q HN 0.216 nan 8.270 nan 0.000 0.426 453 K N -0.090 120.103 120.400 -0.345 0.000 2.217 453 K HA -0.132 4.184 4.320 -0.005 0.000 0.202 453 K C 0.549 177.033 176.600 -0.193 0.000 1.051 453 K CA 1.130 57.268 56.287 -0.250 0.000 0.952 453 K CB 0.096 32.447 32.500 -0.248 0.000 0.736 453 K HN 0.483 nan 8.250 nan 0.000 0.453 454 Y N -0.717 119.422 120.300 -0.268 0.000 2.774 454 Y HA 0.352 4.899 4.550 -0.006 0.000 0.305 454 Y C -0.247 175.620 175.900 -0.055 0.000 1.067 454 Y CA -1.122 56.843 58.100 -0.225 0.000 1.304 454 Y CB -1.043 37.176 38.460 -0.401 0.000 1.209 454 Y HN 0.053 nan 8.280 nan 0.000 0.543 455 N N 0.943 119.645 118.700 0.005 0.000 2.708 455 N HA -0.275 4.462 4.740 -0.005 0.000 0.249 455 N C -1.221 174.436 175.510 0.244 0.000 1.097 455 N CA 0.473 53.583 53.050 0.100 0.000 0.710 455 N CB -0.851 37.721 38.487 0.141 0.000 1.032 455 N HN 0.598 nan 8.380 nan 0.000 0.551 456 H N 0.170 119.160 119.070 -0.133 0.000 2.661 456 H HA 0.507 5.059 4.556 -0.006 0.000 0.290 456 H C 0.002 175.308 175.328 -0.036 0.000 1.082 456 H CA 0.125 56.158 56.048 -0.024 0.000 1.234 456 H CB 1.069 30.765 29.762 -0.109 0.000 1.387 456 H HN 0.342 nan 8.280 nan 0.000 0.476 457 A N 4.916 127.800 122.820 0.107 0.000 2.451 457 A HA 0.254 4.570 4.320 -0.005 0.000 0.266 457 A C -0.113 177.512 177.584 0.069 0.000 1.119 457 A CA -0.336 51.732 52.037 0.051 0.000 0.786 457 A CB -0.204 18.817 19.000 0.035 0.000 1.061 457 A HN 0.554 nan 8.150 nan 0.000 0.503 458 I N 4.345 124.938 120.570 0.039 0.000 2.306 458 I HA 0.335 4.502 4.170 -0.005 0.000 0.288 458 I C 0.669 176.803 176.117 0.028 0.000 1.036 458 I CA 0.361 61.691 61.300 0.051 0.000 1.221 458 I CB -0.034 37.989 38.000 0.038 0.000 1.385 458 I HN 0.773 nan 8.210 nan 0.000 0.472 459 T N 4.202 118.772 114.554 0.027 0.000 2.865 459 T HA 0.653 4.999 4.350 -0.005 0.000 0.294 459 T C -3.012 171.694 174.700 0.009 0.000 1.119 459 T CA -2.237 59.868 62.100 0.009 0.000 1.007 459 T CB 2.018 70.880 68.868 -0.009 0.000 1.225 459 T HN 0.066 nan 8.240 nan 0.000 0.515 460 P HA 0.262 nan 4.420 nan 0.000 0.268 460 P C -0.542 176.755 177.300 -0.004 0.000 1.204 460 P CA -0.606 62.500 63.100 0.010 0.000 0.768 460 P CB 0.210 31.913 31.700 0.005 0.000 0.842 461 L N 4.372 125.610 121.223 0.024 0.000 2.462 461 L HA 0.103 4.440 4.340 -0.005 0.000 0.272 461 L C 0.310 177.182 176.870 0.004 0.000 1.166 461 L CA 0.656 55.512 54.840 0.026 0.000 0.880 461 L CB -0.310 41.809 42.059 0.099 0.000 1.142 461 L HN 0.172 nan 8.230 nan 0.000 0.473 462 K N 6.977 127.323 120.400 -0.090 0.000 2.118 462 K HA 0.462 4.779 4.320 -0.005 0.000 0.264 462 K C -2.325 174.314 176.600 0.065 0.000 1.000 462 K CA -1.772 54.460 56.287 -0.090 0.000 0.929 462 K CB 0.658 32.994 32.500 -0.274 0.000 1.021 462 K HN 0.471 nan 8.250 nan 0.000 0.463 463 P HA 0.008 nan 4.420 nan 0.000 0.271 463 P C -0.410 177.035 177.300 0.242 0.000 1.233 463 P CA -0.124 63.061 63.100 0.142 0.000 0.789 463 P CB 0.394 32.142 31.700 0.081 0.000 0.951 464 S N -0.022 115.770 115.700 0.152 0.000 2.563 464 S HA 0.275 4.742 4.470 -0.005 0.000 0.284 464 S C 0.778 175.368 174.600 -0.017 0.000 1.331 464 S CA -0.265 57.934 58.200 -0.001 0.000 1.047 464 S CB 0.060 63.204 63.200 -0.093 0.000 0.859 464 S HN 0.662 nan 8.310 nan 0.000 0.514 465 A N 3.975 126.720 122.820 -0.126 0.000 2.310 465 A HA 0.529 4.846 4.320 -0.005 0.000 0.260 465 A C -2.282 175.250 177.584 -0.086 0.000 1.112 465 A CA -1.365 50.638 52.037 -0.056 0.000 0.804 465 A CB -0.824 18.131 19.000 -0.075 0.000 1.081 465 A HN 0.546 nan 8.150 nan 0.000 0.499 466 P HA 0.052 nan 4.420 nan 0.000 0.268 466 P C -0.345 176.915 177.300 -0.065 0.000 1.208 466 P CA -0.128 62.946 63.100 -0.043 0.000 0.777 466 P CB 0.341 32.027 31.700 -0.023 0.000 0.875 467 K N 2.024 122.396 120.400 -0.047 0.000 2.485 467 K HA 0.117 4.434 4.320 -0.005 0.000 0.277 467 K C 0.146 176.725 176.600 -0.035 0.000 0.990 467 K CA 0.507 56.768 56.287 -0.043 0.000 0.994 467 K CB -0.039 32.452 32.500 -0.015 0.000 0.906 467 K HN 0.424 nan 8.250 nan 0.000 0.488 468 I N 6.136 126.686 120.570 -0.034 0.000 2.355 468 I HA 0.166 4.333 4.170 -0.005 0.000 0.288 468 I C -1.774 174.339 176.117 -0.006 0.000 0.999 468 I CA -2.204 59.083 61.300 -0.021 0.000 1.163 468 I CB 1.712 39.696 38.000 -0.027 0.000 1.316 468 I HN 0.350 nan 8.210 nan 0.000 0.454 469 P HA -0.003 nan 4.420 nan 0.000 0.267 469 P C 0.904 178.210 177.300 0.010 0.000 1.200 469 P CA -0.197 62.909 63.100 0.009 0.000 0.772 469 P CB 1.417 33.124 31.700 0.012 0.000 0.855 470 I N 2.713 123.292 120.570 0.015 0.000 2.185 470 I HA -0.308 3.859 4.170 -0.005 0.000 0.246 470 I C 2.173 178.297 176.117 0.013 0.000 1.088 470 I CA 1.928 63.236 61.300 0.014 0.000 1.347 470 I CB -0.693 37.319 38.000 0.019 0.000 1.041 470 I HN 0.513 nan 8.210 nan 0.000 0.415 471 E N 0.029 120.240 120.200 0.018 0.000 2.153 471 E HA -0.157 4.190 4.350 -0.005 0.000 0.194 471 E C 2.077 178.684 176.600 0.010 0.000 0.988 471 E CA 1.820 58.230 56.400 0.017 0.000 0.811 471 E CB -1.048 28.666 29.700 0.023 0.000 0.746 471 E HN 0.424 nan 8.360 nan 0.000 0.466 472 V N 1.561 121.480 119.914 0.009 0.000 2.548 472 V HA -0.158 3.958 4.120 -0.005 0.000 0.249 472 V C 2.606 178.702 176.094 0.003 0.000 1.055 472 V CA 1.044 63.348 62.300 0.007 0.000 1.065 472 V CB -0.469 31.358 31.823 0.006 0.000 0.681 472 V HN 0.169 nan 8.190 nan 0.000 0.462 473 L N -0.579 120.645 121.223 0.002 0.000 2.056 473 L HA -0.115 4.222 4.340 -0.005 0.000 0.207 473 L C 2.193 179.058 176.870 -0.008 0.000 1.078 473 L CA 1.417 56.256 54.840 -0.002 0.000 0.749 473 L CB -0.355 41.704 42.059 -0.001 0.000 0.901 473 L HN 0.296 nan 8.230 nan 0.000 0.433 474 L N -0.630 120.588 121.223 -0.008 0.000 2.552 474 L HA -0.098 4.239 4.340 -0.005 0.000 0.227 474 L C 2.013 178.869 176.870 -0.023 0.000 1.146 474 L CA 0.496 55.324 54.840 -0.019 0.000 0.858 474 L CB -0.436 41.616 42.059 -0.012 0.000 0.969 474 L HN 0.331 nan 8.230 nan 0.000 0.451 475 E N 0.794 120.987 120.200 -0.012 0.000 2.347 475 E HA -0.104 4.242 4.350 -0.005 0.000 0.196 475 E C 2.028 178.618 176.600 -0.016 0.000 1.008 475 E CA 0.764 57.158 56.400 -0.010 0.000 0.852 475 E CB 0.048 29.748 29.700 0.001 0.000 0.783 475 E HN 0.470 nan 8.360 nan 0.000 0.505 476 A N 1.295 124.104 122.820 -0.019 0.000 2.235 476 A HA -0.059 4.258 4.320 -0.005 0.000 0.208 476 A C 2.176 179.734 177.584 -0.044 0.000 1.172 476 A CA 1.056 53.079 52.037 -0.023 0.000 0.786 476 A CB -0.600 18.390 19.000 -0.016 0.000 0.804 476 A HN 0.291 nan 8.150 nan 0.000 0.479 477 T N -2.421 112.097 114.554 -0.059 0.000 3.088 477 T HA 0.062 4.409 4.350 -0.005 0.000 0.259 477 T C 0.847 175.497 174.700 -0.084 0.000 1.122 477 T CA 0.259 62.303 62.100 -0.093 0.000 1.095 477 T CB -0.403 68.387 68.868 -0.129 0.000 0.930 477 T HN 0.401 nan 8.240 nan 0.000 0.508 478 K N 3.088 123.453 120.400 -0.058 0.000 2.453 478 K HA 0.117 4.434 4.320 -0.005 0.000 0.280 478 K C -2.556 174.014 176.600 -0.050 0.000 1.045 478 K CA -1.515 54.743 56.287 -0.048 0.000 1.059 478 K CB 0.155 32.637 32.500 -0.030 0.000 0.901 478 K HN 0.128 nan 8.250 nan 0.000 0.475 479 P HA -0.019 nan 4.420 nan 0.000 0.265 479 P C -1.191 176.082 177.300 -0.044 0.000 1.193 479 P CA 0.094 63.165 63.100 -0.048 0.000 0.765 479 P CB 0.794 32.469 31.700 -0.041 0.000 0.823 480 T N -0.012 114.510 114.554 -0.052 0.000 2.993 480 T HA 0.466 4.812 4.350 -0.005 0.000 0.312 480 T C -0.484 174.169 174.700 -0.079 0.000 1.115 480 T CA -1.193 60.866 62.100 -0.068 0.000 1.027 480 T CB 1.181 69.993 68.868 -0.093 0.000 1.116 480 T HN 0.157 nan 8.240 nan 0.000 0.464 481 R N 3.072 123.529 120.500 -0.073 0.000 2.570 481 R HA 0.372 4.709 4.340 -0.005 0.000 0.277 481 R C -1.866 174.361 176.300 -0.121 0.000 1.039 481 R CA -1.016 55.048 56.100 -0.060 0.000 1.065 481 R CB 0.326 30.608 30.300 -0.029 0.000 0.964 481 R HN 0.524 nan 8.270 nan 0.000 0.428 482 P HA 0.006 nan 4.420 nan 0.000 0.274 482 P C -0.731 176.583 177.300 0.023 0.000 1.246 482 P CA -0.108 62.954 63.100 -0.064 0.000 0.795 482 P CB 0.462 32.166 31.700 0.006 0.000 1.006 483 F N 1.155 121.290 119.950 0.308 0.000 2.496 483 F HA 0.164 4.689 4.527 -0.005 0.000 0.344 483 F C -1.081 174.944 175.800 0.375 0.000 1.155 483 F CA -1.516 56.663 58.000 0.299 0.000 1.302 483 F CB -0.997 38.185 39.000 0.303 0.000 1.159 483 F HN 0.222 nan 8.300 nan 0.000 0.595 484 P HA -0.065 nan 4.420 nan 0.000 0.271 484 P C -0.673 176.883 177.300 0.426 0.000 1.216 484 P CA -0.115 63.202 63.100 0.361 0.000 0.771 484 P CB 0.684 32.517 31.700 0.221 0.000 0.864 485 W N 3.246 124.619 121.300 0.122 0.000 2.578 485 W HA 0.352 5.009 4.660 -0.004 0.000 0.346 485 W C 0.001 176.564 176.519 0.073 0.000 1.075 485 W CA -0.856 56.554 57.345 0.108 0.000 1.233 485 W CB 1.896 31.420 29.460 0.107 0.000 1.358 485 W HN 0.238 nan 8.180 nan 0.000 0.574 486 L N 1.980 123.300 121.223 0.162 0.000 2.452 486 L HA -0.059 4.278 4.340 -0.005 0.000 0.267 486 L C 1.310 178.297 176.870 0.194 0.000 1.188 486 L CA 0.357 55.268 54.840 0.118 0.000 0.821 486 L CB 0.558 42.637 42.059 0.034 0.000 1.102 486 L HN 0.496 nan 8.230 nan 0.000 0.470 487 D N 0.215 120.696 120.400 0.136 0.000 2.194 487 D HA -0.029 4.608 4.640 -0.005 0.000 0.204 487 D C -0.069 176.298 176.300 0.112 0.000 0.964 487 D CA 1.112 55.188 54.000 0.126 0.000 0.846 487 D CB 0.528 41.380 40.800 0.086 0.000 0.962 487 D HN 0.512 nan 8.370 nan 0.000 0.490 488 E N -0.646 119.607 120.200 0.088 0.000 2.314 488 E HA 0.256 4.603 4.350 -0.005 0.000 0.272 488 E C -0.972 175.664 176.600 0.060 0.000 0.884 488 E CA -0.619 55.825 56.400 0.072 0.000 0.753 488 E CB 1.979 31.709 29.700 0.050 0.000 1.213 488 E HN -0.109 nan 8.360 nan 0.000 0.432 489 T N 0.224 114.813 114.554 0.059 0.000 2.813 489 T HA -0.006 4.341 4.350 -0.005 0.000 0.297 489 T C 0.668 175.377 174.700 0.015 0.000 1.036 489 T CA -0.148 61.973 62.100 0.035 0.000 1.044 489 T CB 0.401 69.296 68.868 0.044 0.000 0.993 489 T HN 0.597 nan 8.240 nan 0.000 0.535 490 D N 1.857 122.254 120.400 -0.005 0.000 2.349 490 D HA 0.042 4.679 4.640 -0.005 0.000 0.214 490 D C 0.393 176.682 176.300 -0.018 0.000 1.063 490 D CA 0.163 54.156 54.000 -0.012 0.000 0.847 490 D CB 0.121 40.907 40.800 -0.023 0.000 0.933 490 D HN 0.334 nan 8.370 nan 0.000 0.513 491 M N 0.954 120.544 119.600 -0.016 0.000 2.944 491 M HA 0.301 4.778 4.480 -0.005 0.000 0.235 491 M C -0.574 175.718 176.300 -0.013 0.000 1.188 491 M CA -0.585 54.698 55.300 -0.029 0.000 0.688 491 M CB 0.946 33.514 32.600 -0.053 0.000 1.406 491 M HN -0.268 nan 8.290 nan 0.000 0.479 492 K N 0.560 120.961 120.400 0.001 0.000 2.319 492 K HA 0.126 4.443 4.320 -0.005 0.000 0.265 492 K C 1.501 178.103 176.600 0.003 0.000 1.000 492 K CA -0.064 56.235 56.287 0.020 0.000 0.943 492 K CB 1.079 33.592 32.500 0.022 0.000 0.950 492 K HN 0.312 nan 8.250 nan 0.000 0.485 493 V N -1.257 118.671 119.914 0.024 0.000 2.594 493 V HA -0.187 3.930 4.120 -0.005 0.000 0.253 493 V C 0.717 176.801 176.094 -0.015 0.000 1.069 493 V CA 1.545 63.840 62.300 -0.007 0.000 1.082 493 V CB -0.354 31.484 31.823 0.024 0.000 0.680 493 V HN 0.569 nan 8.190 nan 0.000 0.469 494 D N 1.120 121.523 120.400 0.004 0.000 2.714 494 D HA 0.333 4.970 4.640 -0.005 0.000 0.259 494 D C 1.026 177.322 176.300 -0.007 0.000 1.242 494 D CA 0.803 54.803 54.000 -0.001 0.000 1.106 494 D CB -0.382 40.425 40.800 0.012 0.000 0.931 494 D HN 0.495 nan 8.370 nan 0.000 0.231 495 G N 0.000 108.800 108.800 -0.000 0.000 5.446 495 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 495 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 495 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925