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 2b3o_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRWFHRDLSG LDAETLLKGR GVHGSFLARP SRKNQGDFSL SVRVGDQVTH DATA SEQUENCE IRIQNSGDFY DLYGGEKFAT LTELVEYYTQ QQGVLQDRDG TIIHLKYPLN DATA SEQUENCE CSDPTSERWY HGHMSGGQAE TLLQAKGEPW TFLVRESLSQ PGDFVLSVLS DATA SEQUENCE DQPKXXXXSP LRVTHIKVMC EGGRYTVGGL ETFDSLTDLV EHFKKTGIEE DATA SEQUENCE ASGAFVYLRQ PYYATRVNAA DIENRXXXXX XXXXXXXXXX XXFWEEFESL DATA SEQUENCE QKQEVKNLHQ RLEGQRPENK GKNRYKNILP FDHSRVILQG RDSNIPGSDY DATA SEQUENCE INANYIKNQL LGPDENAKTY IASQGCLEAT VNDFWQMAWQ ENSRVIVMTT DATA SEQUENCE REVEKGRNKC VPYWPEVGMQ RAYGPYSVTN CGEHDTTEYK LRTLQVSPLD DATA SEQUENCE NGDLIREIWH YQYLSWPDHG VPSEPGGVLS FLDQINQRQE SLPHAGPIIV DATA SEQUENCE HCSAGIGRTG TIIVIDMLME NISTKGLDCD IDIQKTIQMV RAQRSGMVQT DATA SEQUENCE EAQYKFIYVA IAQFIETTKK KLEVL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.475 176.094 -1.032 0.000 1.182 2 V CA 0.000 61.623 62.300 -1.128 0.000 1.235 2 V CB 0.000 31.343 31.823 -0.801 0.000 1.184 3 R N 1.447 121.593 120.500 -0.591 0.000 2.357 3 R HA 0.016 4.356 4.340 0.000 0.000 0.202 3 R C 1.513 177.686 176.300 -0.212 0.000 1.047 3 R CA 1.620 57.525 56.100 -0.325 0.000 1.034 3 R CB 0.049 30.254 30.300 -0.159 0.000 0.875 3 R HN 0.892 nan 8.270 nan 0.000 0.473 4 W N -1.489 119.845 121.300 0.056 0.000 3.388 4 W HA 0.209 4.869 4.660 -0.000 0.000 0.324 4 W C -0.542 176.153 176.519 0.294 0.000 1.250 4 W CA -0.816 56.603 57.345 0.124 0.000 1.809 4 W CB -0.473 28.981 29.460 -0.009 0.000 1.083 4 W HN -0.139 nan 8.180 nan 0.000 0.685 5 F N 3.273 123.140 119.950 -0.139 0.000 2.411 5 F HA 0.395 4.923 4.527 0.001 0.000 0.352 5 F C -0.786 175.016 175.800 0.003 0.000 1.123 5 F CA -1.002 57.009 58.000 0.019 0.000 1.044 5 F CB 0.701 39.505 39.000 -0.327 0.000 1.135 5 F HN -0.171 nan 8.300 nan 0.000 0.461 6 H N 5.583 124.241 119.070 -0.687 0.000 2.587 6 H HA 0.361 4.917 4.556 0.000 0.000 0.325 6 H C 0.683 175.691 175.328 -0.534 0.000 1.012 6 H CA -0.852 54.948 56.048 -0.413 0.000 1.213 6 H CB 1.189 30.839 29.762 -0.186 0.000 1.431 6 H HN 0.630 nan 8.280 nan 0.000 0.492 7 R N 1.770 122.182 120.500 -0.147 0.000 2.107 7 R HA -0.082 4.258 4.340 0.000 0.000 0.223 7 R C -0.146 176.216 176.300 0.103 0.000 1.138 7 R CA 1.101 57.216 56.100 0.025 0.000 0.900 7 R CB -0.388 29.982 30.300 0.117 0.000 0.814 7 R HN 0.422 nan 8.270 nan 0.000 0.437 8 D N 0.531 121.017 120.400 0.145 0.000 2.411 8 D HA 0.322 4.962 4.640 0.000 0.000 0.225 8 D C -1.541 174.840 176.300 0.135 0.000 1.156 8 D CA -0.376 53.724 54.000 0.167 0.000 0.874 8 D CB 0.772 41.690 40.800 0.197 0.000 1.034 8 D HN 0.195 nan 8.370 nan 0.000 0.502 9 L N 3.678 124.964 121.223 0.106 0.000 2.676 9 L HA 0.317 4.657 4.340 0.000 0.000 0.262 9 L C -0.568 176.343 176.870 0.068 0.000 0.965 9 L CA -0.405 54.484 54.840 0.082 0.000 0.920 9 L CB 1.162 43.257 42.059 0.061 0.000 1.260 9 L HN 0.373 nan 8.230 nan 0.000 0.422 10 S N 2.142 117.882 115.700 0.066 0.000 2.576 10 S HA 0.377 4.847 4.470 0.000 0.000 0.272 10 S C 1.349 175.994 174.600 0.075 0.000 1.352 10 S CA 0.019 58.255 58.200 0.060 0.000 1.021 10 S CB 1.106 64.334 63.200 0.047 0.000 0.887 10 S HN 0.957 nan 8.310 nan 0.000 0.542 11 G N 0.517 109.365 108.800 0.080 0.000 2.418 11 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 11 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 11 G C 1.189 176.196 174.900 0.179 0.000 1.158 11 G CA 0.822 46.010 45.100 0.147 0.000 0.771 11 G HN 0.740 nan 8.290 nan 0.000 0.545 12 L N 0.175 121.447 121.223 0.081 0.000 2.046 12 L HA -0.030 4.310 4.340 0.000 0.000 0.208 12 L C 2.258 179.174 176.870 0.076 0.000 1.077 12 L CA 1.918 56.802 54.840 0.073 0.000 0.747 12 L CB -0.293 41.787 42.059 0.034 0.000 0.896 12 L HN 0.102 nan 8.230 nan 0.000 0.432 13 D N 0.028 120.464 120.400 0.061 0.000 2.265 13 D HA -0.150 4.490 4.640 0.000 0.000 0.208 13 D C 2.098 178.421 176.300 0.040 0.000 0.977 13 D CA 1.148 55.176 54.000 0.048 0.000 0.871 13 D CB 0.038 40.867 40.800 0.048 0.000 0.925 13 D HN 0.544 nan 8.370 nan 0.000 0.485 14 A N 0.657 123.506 122.820 0.049 0.000 1.854 14 A HA -0.152 4.168 4.320 0.000 0.000 0.214 14 A C 1.987 179.574 177.584 0.005 0.000 1.192 14 A CA 1.095 53.133 52.037 0.002 0.000 0.611 14 A CB -0.486 18.515 19.000 0.002 0.000 0.832 14 A HN 0.148 nan 8.150 nan 0.000 0.442 15 E N -0.541 119.693 120.200 0.057 0.000 2.130 15 E HA -0.174 4.176 4.350 0.000 0.000 0.196 15 E C 1.997 178.619 176.600 0.036 0.000 0.998 15 E CA 1.682 58.114 56.400 0.053 0.000 0.806 15 E CB -0.406 29.366 29.700 0.121 0.000 0.738 15 E HN 0.603 nan 8.360 nan 0.000 0.459 16 T N 1.350 115.927 114.554 0.038 0.000 2.737 16 T HA -0.129 4.221 4.350 0.000 0.000 0.265 16 T C 1.828 176.541 174.700 0.022 0.000 1.038 16 T CA 0.814 62.932 62.100 0.030 0.000 1.144 16 T CB -0.196 68.692 68.868 0.032 0.000 0.866 16 T HN 0.034 nan 8.240 nan 0.000 0.434 17 L N 0.648 121.879 121.223 0.014 0.000 2.093 17 L HA 0.151 4.491 4.340 0.000 0.000 0.208 17 L C 2.081 178.951 176.870 -0.001 0.000 1.085 17 L CA 1.436 56.280 54.840 0.008 0.000 0.755 17 L CB -0.530 41.526 42.059 -0.006 0.000 0.904 17 L HN 0.228 nan 8.230 nan 0.000 0.435 18 L N -0.929 120.287 121.223 -0.012 0.000 2.109 18 L HA -0.170 4.170 4.340 0.000 0.000 0.207 18 L C 2.366 179.244 176.870 0.014 0.000 1.086 18 L CA 1.171 56.006 54.840 -0.008 0.000 0.760 18 L CB -0.441 41.605 42.059 -0.023 0.000 0.910 18 L HN 0.180 nan 8.230 nan 0.000 0.437 19 K N -0.430 119.981 120.400 0.018 0.000 2.366 19 K HA 0.017 4.337 4.320 0.000 0.000 0.198 19 K C 1.773 178.387 176.600 0.023 0.000 1.044 19 K CA 0.887 57.189 56.287 0.026 0.000 0.973 19 K CB 0.020 32.538 32.500 0.029 0.000 0.767 19 K HN 0.343 nan 8.250 nan 0.000 0.475 20 G N -0.130 108.682 108.800 0.020 0.000 3.044 20 G HA2 0.004 3.964 3.960 0.000 0.000 0.223 20 G HA3 0.004 3.964 3.960 0.000 0.000 0.223 20 G C 1.234 176.144 174.900 0.016 0.000 1.123 20 G CA -0.211 44.900 45.100 0.018 0.000 0.765 20 G HN 0.021 nan 8.290 nan 0.000 0.546 21 R N -0.577 119.932 120.500 0.015 0.000 2.582 21 R HA 0.175 4.515 4.340 0.000 0.000 0.285 21 R C 1.026 177.330 176.300 0.007 0.000 0.940 21 R CA 0.403 56.511 56.100 0.012 0.000 1.072 21 R CB 1.044 31.355 30.300 0.019 0.000 1.527 21 R HN 0.233 nan 8.270 nan 0.000 0.538 22 G N 0.954 109.762 108.800 0.014 0.000 2.671 22 G HA2 0.559 4.519 3.960 0.000 0.000 0.275 22 G HA3 0.559 4.519 3.960 0.000 0.000 0.275 22 G C -0.218 174.706 174.900 0.040 0.000 1.368 22 G CA -0.062 45.051 45.100 0.022 0.000 1.044 22 G HN -0.018 nan 8.290 nan 0.000 0.543 23 V N -3.897 116.065 119.914 0.080 0.000 3.165 23 V HA 0.662 4.782 4.120 0.000 0.000 0.309 23 V C -0.202 176.000 176.094 0.180 0.000 1.267 23 V CA -1.135 61.236 62.300 0.117 0.000 1.067 23 V CB 1.052 32.936 31.823 0.101 0.000 1.082 23 V HN 1.038 nan 8.190 nan 0.000 0.451 24 H N 0.533 119.672 119.070 0.115 0.000 3.064 24 H HA 0.464 5.020 4.556 0.001 0.000 0.329 24 H C 1.209 176.633 175.328 0.161 0.000 1.020 24 H CA 2.083 58.193 56.048 0.104 0.000 1.402 24 H CB 0.642 30.448 29.762 0.073 0.000 1.379 24 H HN 1.916 nan 8.280 nan 0.000 0.594 25 G N 2.861 111.397 108.800 -0.439 0.000 2.284 25 G HA2 -0.297 3.663 3.960 0.000 0.000 0.230 25 G HA3 -0.297 3.663 3.960 0.000 0.000 0.230 25 G C 0.446 175.352 174.900 0.009 0.000 1.021 25 G CA 0.177 45.090 45.100 -0.312 0.000 0.619 25 G HN 0.808 nan 8.290 nan 0.000 0.510 26 S N 1.027 116.810 115.700 0.139 0.000 2.560 26 S HA 0.568 5.038 4.470 0.000 0.000 0.284 26 S C -0.184 174.503 174.600 0.145 0.000 1.327 26 S CA 0.850 59.138 58.200 0.146 0.000 1.055 26 S CB 0.229 63.486 63.200 0.095 0.000 0.868 26 S HN 1.385 nan 8.310 nan 0.000 0.506 27 F N 1.161 121.105 119.950 -0.010 0.000 2.668 27 F HA 0.809 5.336 4.527 -0.000 0.000 0.309 27 F C -1.612 174.188 175.800 -0.000 0.000 1.117 27 F CA -1.608 56.360 58.000 -0.054 0.000 0.951 27 F CB 0.840 39.770 39.000 -0.116 0.000 1.323 27 F HN 0.399 nan 8.300 nan 0.000 0.451 28 L N 0.584 121.905 121.223 0.164 0.000 2.465 28 L HA 1.034 5.374 4.340 0.000 0.000 0.257 28 L C -1.097 175.941 176.870 0.280 0.000 0.988 28 L CA -1.404 53.530 54.840 0.156 0.000 0.827 28 L CB 1.369 43.336 42.059 -0.154 0.000 1.397 28 L HN 1.103 nan 8.230 nan 0.000 0.410 29 A N 1.413 124.513 122.820 0.467 0.000 2.325 29 A HA 1.021 5.341 4.320 0.000 0.000 0.333 29 A C -0.417 177.270 177.584 0.172 0.000 1.155 29 A CA -0.545 51.765 52.037 0.454 0.000 0.814 29 A CB 1.036 20.556 19.000 0.867 0.000 1.206 29 A HN 1.013 nan 8.150 nan 0.000 0.482 30 R N 1.338 121.945 120.500 0.178 0.000 2.680 30 R HA 0.676 5.016 4.340 0.000 0.000 0.269 30 R C -3.365 173.061 176.300 0.210 0.000 1.026 30 R CA -1.600 54.498 56.100 -0.003 0.000 0.889 30 R CB 1.850 32.151 30.300 0.001 0.000 1.241 30 R HN 0.459 nan 8.270 nan 0.000 0.463 31 P HA 0.090 nan 4.420 nan 0.000 0.279 31 P C -0.042 177.315 177.300 0.095 0.000 1.276 31 P CA -0.540 62.643 63.100 0.138 0.000 0.801 31 P CB 1.692 33.621 31.700 0.382 0.000 1.127 32 S N -0.890 114.821 115.700 0.019 0.000 2.475 32 S HA 0.100 4.570 4.470 0.000 0.000 0.224 32 S C 0.574 175.161 174.600 -0.022 0.000 1.042 32 S CA -0.096 58.103 58.200 -0.001 0.000 0.935 32 S CB -0.372 62.802 63.200 -0.043 0.000 0.801 32 S HN 0.401 nan 8.310 nan 0.000 0.509 33 R N 1.790 122.251 120.500 -0.066 0.000 1.592 33 R HA -0.115 4.225 4.340 0.000 0.000 0.402 33 R C -0.479 175.693 176.300 -0.214 0.000 1.261 33 R CA 0.999 57.009 56.100 -0.151 0.000 0.987 33 R CB -1.771 28.524 30.300 -0.009 0.000 3.043 33 R HN 0.809 nan 8.270 nan 0.000 0.493 34 K N 2.009 122.195 120.400 -0.357 0.000 3.619 34 K HA -0.282 4.038 4.320 0.000 0.000 0.275 34 K C -0.597 175.890 176.600 -0.189 0.000 0.993 34 K CA 1.591 57.722 56.287 -0.260 0.000 0.787 34 K CB -1.178 31.225 32.500 -0.162 0.000 1.431 34 K HN 0.804 nan 8.250 nan 0.000 0.451 35 N N 1.557 120.127 118.700 -0.218 0.000 2.628 35 N HA -0.023 4.717 4.740 0.000 0.000 0.235 35 N C -1.142 174.294 175.510 -0.123 0.000 1.390 35 N CA -0.584 52.387 53.050 -0.132 0.000 1.380 35 N CB 0.286 38.716 38.487 -0.094 0.000 1.444 35 N HN 0.248 nan 8.380 nan 0.000 0.573 36 Q N 0.104 119.812 119.800 -0.154 0.000 2.943 36 Q HA 0.011 4.351 4.340 0.000 0.000 0.398 36 Q C 1.277 177.287 176.000 0.017 0.000 1.173 36 Q CA 2.501 58.251 55.803 -0.088 0.000 1.154 36 Q CB 0.004 28.705 28.738 -0.062 0.000 1.158 36 Q HN 0.575 nan 8.270 nan 0.000 0.479 37 G N 1.762 110.623 108.800 0.103 0.000 2.160 37 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 37 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 37 G C -0.623 174.404 174.900 0.211 0.000 1.022 37 G CA 0.096 45.299 45.100 0.172 0.000 0.741 37 G HN 0.565 nan 8.290 nan 0.000 0.508 38 D N -0.928 119.559 120.400 0.145 0.000 2.896 38 D HA 0.677 5.317 4.640 0.000 0.000 0.241 38 D C -0.706 175.583 176.300 -0.017 0.000 1.188 38 D CA -0.087 54.000 54.000 0.145 0.000 0.879 38 D CB 1.614 42.449 40.800 0.058 0.000 1.553 38 D HN -0.006 nan 8.370 nan 0.000 0.515 39 F N 0.228 120.345 119.950 0.278 0.000 2.613 39 F HA 0.466 4.993 4.527 -0.000 0.000 0.314 39 F C 0.239 176.184 175.800 0.243 0.000 1.075 39 F CA -0.635 57.555 58.000 0.316 0.000 0.945 39 F CB 2.338 41.573 39.000 0.391 0.000 1.310 39 F HN 0.031 nan 8.300 nan 0.000 0.467 40 S N 1.545 117.489 115.700 0.408 0.000 2.541 40 S HA 0.714 5.184 4.470 0.000 0.000 0.280 40 S C -1.893 172.862 174.600 0.258 0.000 1.112 40 S CA -0.458 57.916 58.200 0.290 0.000 0.925 40 S CB 1.310 64.651 63.200 0.235 0.000 1.067 40 S HN 0.535 nan 8.310 nan 0.000 0.479 41 L N 3.618 124.954 121.223 0.189 0.000 2.272 41 L HA 0.581 4.921 4.340 0.000 0.000 0.289 41 L C -0.406 176.495 176.870 0.052 0.000 1.032 41 L CA 0.265 55.176 54.840 0.117 0.000 0.810 41 L CB 1.593 43.675 42.059 0.039 0.000 1.205 41 L HN 0.608 nan 8.230 nan 0.000 0.422 42 S N 3.971 119.677 115.700 0.010 0.000 2.488 42 S HA 0.467 4.937 4.470 0.000 0.000 0.310 42 S C -0.399 174.157 174.600 -0.074 0.000 1.093 42 S CA -0.599 57.505 58.200 -0.159 0.000 1.129 42 S CB 0.586 63.638 63.200 -0.246 0.000 0.989 42 S HN 0.353 nan 8.310 nan 0.000 0.479 43 V N 3.347 123.218 119.914 -0.072 0.000 2.567 43 V HA 0.498 4.619 4.120 0.000 0.000 0.289 43 V C 0.614 176.693 176.094 -0.025 0.000 1.049 43 V CA -0.888 61.404 62.300 -0.015 0.000 0.969 43 V CB 1.003 32.799 31.823 -0.044 0.000 0.995 43 V HN 0.573 nan 8.190 nan 0.000 0.471 44 R N 2.722 123.228 120.500 0.010 0.000 2.278 44 R HA 0.419 4.759 4.340 0.000 0.000 0.322 44 R C -1.303 175.039 176.300 0.069 0.000 1.058 44 R CA -0.283 55.836 56.100 0.031 0.000 0.991 44 R CB 1.124 31.452 30.300 0.047 0.000 1.140 44 R HN 0.622 nan 8.270 nan 0.000 0.518 45 V N 4.106 124.085 119.914 0.107 0.000 2.385 45 V HA 0.311 4.431 4.120 0.000 0.000 0.269 45 V C 1.500 177.745 176.094 0.251 0.000 1.043 45 V CA 0.308 62.742 62.300 0.223 0.000 0.906 45 V CB 0.720 32.628 31.823 0.141 0.000 0.995 45 V HN 1.027 nan 8.190 nan 0.000 0.467 46 G N 5.340 114.394 108.800 0.423 0.000 2.634 46 G HA2 -0.347 3.613 3.960 0.000 0.000 0.318 46 G HA3 -0.347 3.613 3.960 0.000 0.000 0.318 46 G C 0.381 175.347 174.900 0.110 0.000 1.207 46 G CA 0.898 46.056 45.100 0.096 0.000 0.987 46 G HN 0.689 nan 8.290 nan 0.000 0.547 47 D N 1.239 121.676 120.400 0.062 0.000 2.398 47 D HA 0.296 4.936 4.640 0.000 0.000 0.210 47 D C 0.919 177.252 176.300 0.055 0.000 1.094 47 D CA 0.276 54.308 54.000 0.054 0.000 0.839 47 D CB 0.381 41.201 40.800 0.033 0.000 0.963 47 D HN 0.273 nan 8.370 nan 0.000 0.506 48 Q N 0.099 119.938 119.800 0.064 0.000 2.215 48 Q HA 0.466 4.806 4.340 0.000 0.000 0.256 48 Q C -0.518 175.518 176.000 0.060 0.000 0.972 48 Q CA -0.727 55.113 55.803 0.062 0.000 0.889 48 Q CB 2.603 31.378 28.738 0.062 0.000 1.281 48 Q HN -0.143 nan 8.270 nan 0.000 0.456 49 V N 1.405 121.354 119.914 0.058 0.000 2.326 49 V HA 0.262 4.382 4.120 0.000 0.000 0.281 49 V C 0.182 176.296 176.094 0.033 0.000 1.015 49 V CA -0.468 61.838 62.300 0.009 0.000 0.823 49 V CB 1.470 33.287 31.823 -0.009 0.000 1.009 49 V HN 0.762 nan 8.190 nan 0.000 0.436 50 T N 4.510 119.067 114.554 0.005 0.000 2.907 50 T HA 0.488 4.839 4.350 0.000 0.000 0.284 50 T C -0.484 174.217 174.700 0.002 0.000 1.004 50 T CA -0.332 61.822 62.100 0.091 0.000 1.063 50 T CB 0.482 69.393 68.868 0.071 0.000 0.992 50 T HN 0.733 nan 8.240 nan 0.000 0.483 51 H N 3.389 122.487 119.070 0.046 0.000 2.529 51 H HA 0.503 5.059 4.556 -0.000 0.000 0.348 51 H C -0.942 174.425 175.328 0.064 0.000 1.079 51 H CA -0.778 55.303 56.048 0.054 0.000 1.198 51 H CB 1.565 31.358 29.762 0.052 0.000 1.521 51 H HN 0.359 nan 8.280 nan 0.000 0.514 52 I N 4.102 124.779 120.570 0.178 0.000 2.436 52 I HA 0.127 4.297 4.170 0.000 0.000 0.289 52 I C 0.221 176.446 176.117 0.179 0.000 1.010 52 I CA -0.847 60.549 61.300 0.160 0.000 1.098 52 I CB 1.191 39.254 38.000 0.105 0.000 1.266 52 I HN 0.478 nan 8.210 nan 0.000 0.434 53 R N 7.280 127.882 120.500 0.171 0.000 2.490 53 R HA 0.614 4.954 4.340 0.000 0.000 0.278 53 R C -1.100 175.336 176.300 0.226 0.000 1.069 53 R CA -0.133 56.072 56.100 0.175 0.000 1.080 53 R CB 0.543 30.894 30.300 0.086 0.000 1.030 53 R HN 0.582 nan 8.270 nan 0.000 0.491 54 I N 1.903 122.650 120.570 0.294 0.000 2.466 54 I HA 0.284 4.455 4.170 0.000 0.000 0.289 54 I C 0.064 176.410 176.117 0.382 0.000 1.026 54 I CA -0.713 60.794 61.300 0.345 0.000 1.078 54 I CB 2.196 40.425 38.000 0.383 0.000 1.249 54 I HN 0.431 nan 8.210 nan 0.000 0.429 55 Q N 4.385 124.374 119.800 0.316 0.000 2.257 55 Q HA 0.478 4.818 4.340 0.000 0.000 0.262 55 Q C -0.815 175.316 176.000 0.218 0.000 0.997 55 Q CA -0.762 55.201 55.803 0.267 0.000 0.873 55 Q CB 2.616 31.466 28.738 0.187 0.000 1.312 55 Q HN 0.558 nan 8.270 nan 0.000 0.450 56 N N -0.127 118.661 118.700 0.146 0.000 2.621 56 N HA 0.152 4.893 4.740 0.000 0.000 0.271 56 N C -0.783 174.665 175.510 -0.103 0.000 1.181 56 N CA 0.022 53.038 53.050 -0.057 0.000 0.805 56 N CB 0.897 39.282 38.487 -0.170 0.000 1.351 56 N HN 0.339 nan 8.380 nan 0.000 0.539 57 S N 1.230 116.783 115.700 -0.244 0.000 2.593 57 S HA 0.264 4.734 4.470 0.000 0.000 0.217 57 S C 1.350 175.741 174.600 -0.349 0.000 0.966 57 S CA 0.530 58.523 58.200 -0.345 0.000 0.914 57 S CB 0.553 63.345 63.200 -0.679 0.000 0.776 57 S HN 0.875 nan 8.310 nan 0.000 0.523 58 G N 1.456 110.050 108.800 -0.343 0.000 3.006 58 G HA2 -0.161 3.799 3.960 0.000 0.000 0.195 58 G HA3 -0.161 3.799 3.960 0.000 0.000 0.195 58 G C 0.381 175.054 174.900 -0.377 0.000 1.034 58 G CA 0.137 45.062 45.100 -0.290 0.000 0.807 58 G HN 0.427 nan 8.290 nan 0.000 0.469 59 D N 0.183 120.223 120.400 -0.600 0.000 2.271 59 D HA 0.354 4.994 4.640 0.000 0.000 0.206 59 D C 0.810 176.764 176.300 -0.577 0.000 0.967 59 D CA 1.503 55.115 54.000 -0.646 0.000 0.867 59 D CB 0.308 40.614 40.800 -0.824 0.000 0.960 59 D HN 0.650 nan 8.370 nan 0.000 0.509 60 F N -2.236 117.551 119.950 -0.272 0.000 2.878 60 F HA 0.368 4.895 4.527 -0.000 0.000 0.322 60 F C -1.650 174.001 175.800 -0.249 0.000 1.154 60 F CA -1.985 55.855 58.000 -0.266 0.000 0.896 60 F CB 0.114 38.931 39.000 -0.306 0.000 1.313 60 F HN -0.359 nan 8.300 nan 0.000 0.451 61 Y N 0.815 121.270 120.300 0.260 0.000 2.335 61 Y HA 0.446 4.996 4.550 0.000 0.000 0.331 61 Y C 0.001 176.099 175.900 0.331 0.000 1.094 61 Y CA 0.105 58.338 58.100 0.221 0.000 1.253 61 Y CB 0.565 39.110 38.460 0.142 0.000 1.203 61 Y HN 0.515 nan 8.280 nan 0.000 0.508 62 D N 3.236 123.889 120.400 0.421 0.000 2.481 62 D HA 0.253 4.893 4.640 0.000 0.000 0.246 62 D C -1.588 174.919 176.300 0.346 0.000 1.109 62 D CA -0.593 53.631 54.000 0.373 0.000 0.845 62 D CB 1.167 42.177 40.800 0.351 0.000 1.160 62 D HN 0.377 nan 8.370 nan 0.000 0.534 63 L N 4.518 125.946 121.223 0.341 0.000 2.312 63 L HA 0.360 4.701 4.340 0.000 0.000 0.281 63 L C -1.026 176.020 176.870 0.295 0.000 1.070 63 L CA -0.614 54.412 54.840 0.311 0.000 0.805 63 L CB 0.943 43.196 42.059 0.322 0.000 1.174 63 L HN 0.332 nan 8.230 nan 0.000 0.434 64 Y N 4.928 125.305 120.300 0.127 0.000 2.613 64 Y HA 0.473 5.023 4.550 -0.000 0.000 0.354 64 Y C 0.967 176.905 175.900 0.063 0.000 1.063 64 Y CA 0.216 58.373 58.100 0.096 0.000 1.384 64 Y CB 0.137 38.651 38.460 0.090 0.000 1.199 64 Y HN 0.771 nan 8.280 nan 0.000 0.517 65 G N 2.765 111.463 108.800 -0.169 0.000 2.181 65 G HA2 0.074 4.034 3.960 0.000 0.000 0.152 65 G HA3 0.074 4.034 3.960 0.000 0.000 0.152 65 G C 0.084 174.964 174.900 -0.035 0.000 1.026 65 G CA -0.167 44.837 45.100 -0.161 0.000 0.699 65 G HN 1.252 nan 8.290 nan 0.000 0.497 66 G N -1.102 107.729 108.800 0.051 0.000 2.677 66 G HA2 0.707 4.667 3.960 0.000 0.000 0.283 66 G HA3 0.707 4.667 3.960 0.000 0.000 0.283 66 G C -0.706 174.287 174.900 0.155 0.000 1.221 66 G CA 0.078 45.288 45.100 0.183 0.000 0.851 66 G HN 0.375 nan 8.290 nan 0.000 0.504 67 E N -0.380 119.928 120.200 0.180 0.000 2.390 67 E HA 0.531 4.881 4.350 0.000 0.000 0.249 67 E C -0.706 175.749 176.600 -0.242 0.000 0.981 67 E CA -0.750 55.564 56.400 -0.144 0.000 0.860 67 E CB 1.435 30.868 29.700 -0.445 0.000 1.278 67 E HN 0.264 nan 8.360 nan 0.000 0.416 68 K N 0.550 120.626 120.400 -0.541 0.000 2.130 68 K HA 0.505 4.825 4.320 0.000 0.000 0.268 68 K C -1.042 175.051 176.600 -0.845 0.000 0.983 68 K CA -0.268 55.709 56.287 -0.516 0.000 0.893 68 K CB 0.762 32.745 32.500 -0.862 0.000 1.066 68 K HN 0.239 nan 8.250 nan 0.000 0.450 69 F N -0.865 119.028 119.950 -0.095 0.000 2.675 69 F HA 0.391 4.918 4.527 0.000 0.000 0.324 69 F C 0.832 176.692 175.800 0.100 0.000 1.106 69 F CA -0.958 57.006 58.000 -0.060 0.000 0.970 69 F CB 1.518 40.468 39.000 -0.082 0.000 1.385 69 F HN 0.552 nan 8.300 nan 0.000 0.489 70 A N -0.408 122.581 122.820 0.282 0.000 1.943 70 A HA 0.308 4.628 4.320 0.000 0.000 0.213 70 A C 0.565 178.370 177.584 0.369 0.000 1.181 70 A CA 1.370 53.555 52.037 0.247 0.000 0.653 70 A CB -0.352 18.712 19.000 0.107 0.000 0.833 70 A HN 0.736 nan 8.150 nan 0.000 0.451 71 T N -4.959 109.713 114.554 0.197 0.000 2.894 71 T HA 0.493 4.843 4.350 0.000 0.000 0.309 71 T C 0.334 174.791 174.700 -0.404 0.000 1.208 71 T CA -0.590 61.459 62.100 -0.084 0.000 1.016 71 T CB 0.860 69.728 68.868 0.000 0.000 1.192 71 T HN -0.129 nan 8.240 nan 0.000 0.491 72 L N 1.598 122.371 121.223 -0.750 0.000 2.042 72 L HA -0.000 4.340 4.340 0.000 0.000 0.210 72 L C 2.894 179.708 176.870 -0.093 0.000 1.076 72 L CA 2.162 56.715 54.840 -0.477 0.000 0.749 72 L CB -1.349 40.522 42.059 -0.312 0.000 0.893 72 L HN 0.994 nan 8.230 nan 0.000 0.432 73 T N -1.051 113.551 114.554 0.079 0.000 2.788 73 T HA -0.182 4.168 4.350 0.000 0.000 0.268 73 T C 1.737 176.458 174.700 0.035 0.000 1.044 73 T CA 1.460 63.701 62.100 0.234 0.000 1.139 73 T CB -0.078 68.899 68.868 0.182 0.000 0.867 73 T HN 0.445 nan 8.240 nan 0.000 0.454 74 E N 0.487 120.671 120.200 -0.026 0.000 2.107 74 E HA 0.008 4.358 4.350 0.000 0.000 0.191 74 E C 2.223 178.693 176.600 -0.217 0.000 0.982 74 E CA 0.485 56.876 56.400 -0.016 0.000 0.809 74 E CB -0.201 29.553 29.700 0.091 0.000 0.756 74 E HN 0.394 nan 8.360 nan 0.000 0.459 75 L N 0.948 121.867 121.223 -0.506 0.000 1.970 75 L HA -0.215 4.125 4.340 0.000 0.000 0.212 75 L C 2.350 178.788 176.870 -0.719 0.000 1.071 75 L CA 1.245 55.344 54.840 -1.234 0.000 0.751 75 L CB -0.288 41.187 42.059 -0.974 0.000 0.889 75 L HN -0.027 nan 8.230 nan 0.000 0.432 76 V N 0.607 120.224 119.914 -0.495 0.000 2.231 76 V HA -0.386 3.734 4.120 0.000 0.000 0.248 76 V C 2.595 178.509 176.094 -0.301 0.000 1.054 76 V CA 2.399 64.411 62.300 -0.481 0.000 1.015 76 V CB -0.824 30.601 31.823 -0.664 0.000 0.638 76 V HN 0.699 nan 8.190 nan 0.000 0.444 77 E N -0.826 119.269 120.200 -0.176 0.000 2.147 77 E HA -0.334 4.016 4.350 0.000 0.000 0.199 77 E C 2.173 178.728 176.600 -0.075 0.000 1.005 77 E CA 2.214 58.568 56.400 -0.078 0.000 0.810 77 E CB -0.406 29.293 29.700 -0.002 0.000 0.736 77 E HN 0.753 nan 8.360 nan 0.000 0.460 78 Y N -0.341 119.795 120.300 -0.273 0.000 2.145 78 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 78 Y C 1.724 177.416 175.900 -0.347 0.000 1.145 78 Y CA 2.088 60.017 58.100 -0.285 0.000 1.148 78 Y CB -0.344 37.956 38.460 -0.267 0.000 0.981 78 Y HN 0.104 nan 8.280 nan 0.000 0.507 79 Y N -1.314 118.990 120.300 0.005 0.000 2.337 79 Y HA -0.157 4.393 4.550 0.000 0.000 0.293 79 Y C 2.663 178.403 175.900 -0.267 0.000 1.123 79 Y CA 1.191 59.201 58.100 -0.150 0.000 1.201 79 Y CB -0.321 38.024 38.460 -0.192 0.000 1.011 79 Y HN 0.040 nan 8.280 nan 0.000 0.545 80 T N -0.563 113.908 114.554 -0.137 0.000 2.915 80 T HA -0.171 4.179 4.350 0.000 0.000 0.269 80 T C 1.509 176.138 174.700 -0.118 0.000 1.071 80 T CA 1.114 63.123 62.100 -0.151 0.000 1.132 80 T CB -0.145 68.643 68.868 -0.133 0.000 0.878 80 T HN 0.223 nan 8.240 nan 0.000 0.479 81 Q N 0.243 119.959 119.800 -0.139 0.000 2.403 81 Q HA 0.191 4.531 4.340 0.000 0.000 0.203 81 Q C 0.776 176.673 176.000 -0.172 0.000 0.932 81 Q CA 0.156 55.878 55.803 -0.135 0.000 0.945 81 Q CB 0.094 28.746 28.738 -0.144 0.000 1.045 81 Q HN 0.478 nan 8.270 nan 0.000 0.511 82 Q N -1.601 118.085 119.800 -0.190 0.000 2.362 82 Q HA -0.315 4.026 4.340 0.000 0.000 0.220 82 Q C 0.661 176.508 176.000 -0.256 0.000 0.713 82 Q CA 0.873 56.564 55.803 -0.186 0.000 1.345 82 Q CB -1.224 27.437 28.738 -0.127 0.000 1.570 82 Q HN 0.323 nan 8.270 nan 0.000 0.701 83 Q N -0.633 118.895 119.800 -0.453 0.000 2.522 83 Q HA -0.046 4.294 4.340 0.000 0.000 0.216 83 Q C 0.947 176.563 176.000 -0.640 0.000 0.986 83 Q CA 1.698 57.101 55.803 -0.668 0.000 0.901 83 Q CB 0.120 28.187 28.738 -1.119 0.000 0.954 83 Q HN 0.541 nan 8.270 nan 0.000 0.502 84 G N -1.828 106.768 108.800 -0.341 0.000 2.600 84 G HA2 0.405 4.365 3.960 0.000 0.000 0.293 84 G HA3 0.405 4.365 3.960 0.000 0.000 0.293 84 G C -1.643 173.387 174.900 0.216 0.000 1.408 84 G CA -0.713 44.439 45.100 0.088 0.000 0.782 84 G HN -0.099 nan 8.290 nan 0.000 0.482 85 V N 1.458 121.499 119.914 0.213 0.000 2.311 85 V HA 0.402 4.522 4.120 0.000 0.000 0.275 85 V C 0.290 176.382 176.094 -0.003 0.000 1.022 85 V CA -0.580 61.760 62.300 0.066 0.000 0.830 85 V CB 0.951 32.797 31.823 0.038 0.000 1.012 85 V HN 0.612 nan 8.190 nan 0.000 0.452 86 L N 6.016 127.111 121.223 -0.214 0.000 2.305 86 L HA 0.593 4.933 4.340 0.000 0.000 0.281 86 L C -0.113 176.647 176.870 -0.184 0.000 1.085 86 L CA -0.154 54.458 54.840 -0.379 0.000 0.813 86 L CB 1.574 43.186 42.059 -0.745 0.000 1.157 86 L HN 0.927 nan 8.230 nan 0.000 0.436 87 Q N 2.955 122.681 119.800 -0.124 0.000 2.456 87 Q HA 0.530 4.870 4.340 0.000 0.000 0.284 87 Q C -1.800 174.174 176.000 -0.044 0.000 1.061 87 Q CA -0.836 54.930 55.803 -0.062 0.000 0.799 87 Q CB 2.132 30.847 28.738 -0.038 0.000 1.445 87 Q HN 0.391 nan 8.270 nan 0.000 0.411 88 D N -0.235 120.160 120.400 -0.008 0.000 2.481 88 D HA 0.423 5.063 4.640 0.000 0.000 0.244 88 D C 0.320 176.637 176.300 0.030 0.000 1.057 88 D CA -0.637 53.380 54.000 0.028 0.000 0.848 88 D CB 1.663 42.496 40.800 0.055 0.000 1.388 88 D HN 0.589 nan 8.370 nan 0.000 0.475 89 R N 1.717 122.247 120.500 0.050 0.000 2.261 89 R HA -0.260 4.081 4.340 0.000 0.000 0.241 89 R C 1.156 177.479 176.300 0.038 0.000 1.113 89 R CA 2.589 58.718 56.100 0.048 0.000 0.908 89 R CB -0.731 29.631 30.300 0.103 0.000 0.938 89 R HN 0.623 nan 8.270 nan 0.000 0.427 90 D N -1.715 118.713 120.400 0.048 0.000 2.191 90 D HA 0.063 4.703 4.640 0.000 0.000 0.221 90 D C 0.395 176.714 176.300 0.032 0.000 1.006 90 D CA 1.284 55.306 54.000 0.038 0.000 0.910 90 D CB -0.458 40.366 40.800 0.041 0.000 1.031 90 D HN 0.303 nan 8.370 nan 0.000 0.447 91 G N 0.908 109.731 108.800 0.038 0.000 2.469 91 G HA2 0.276 4.236 3.960 0.000 0.000 0.293 91 G HA3 0.276 4.236 3.960 0.000 0.000 0.293 91 G C 0.083 175.001 174.900 0.030 0.000 0.982 91 G CA -0.032 45.089 45.100 0.035 0.000 1.401 91 G HN 0.172 nan 8.290 nan 0.000 0.453 92 T N 2.027 116.595 114.554 0.023 0.000 2.732 92 T HA 0.240 4.590 4.350 0.000 0.000 0.287 92 T C 0.763 175.478 174.700 0.025 0.000 0.993 92 T CA 0.011 62.120 62.100 0.016 0.000 0.966 92 T CB 0.657 69.532 68.868 0.012 0.000 1.047 92 T HN 0.992 nan 8.240 nan 0.000 0.527 93 I N 0.837 121.419 120.570 0.019 0.000 4.719 93 I HA -0.205 3.965 4.170 0.000 0.000 0.126 93 I C -0.937 175.230 176.117 0.084 0.000 1.154 93 I CA 0.391 61.718 61.300 0.044 0.000 2.669 93 I CB -0.697 37.350 38.000 0.079 0.000 1.842 93 I HN 0.444 nan 8.210 nan 0.000 0.327 94 I N 7.418 128.004 120.570 0.026 0.000 2.607 94 I HA 0.446 4.616 4.170 0.000 0.000 0.305 94 I C -0.052 176.074 176.117 0.015 0.000 0.995 94 I CA -0.857 60.462 61.300 0.032 0.000 1.148 94 I CB 1.629 39.593 38.000 -0.061 0.000 1.323 94 I HN 0.457 nan 8.210 nan 0.000 0.461 95 H N 3.769 122.764 119.070 -0.125 0.000 2.572 95 H HA 0.631 5.188 4.556 0.001 0.000 0.359 95 H C -1.286 173.905 175.328 -0.228 0.000 1.134 95 H CA -0.483 55.469 56.048 -0.161 0.000 1.187 95 H CB 1.890 31.578 29.762 -0.124 0.000 1.597 95 H HN 0.236 nan 8.280 nan 0.000 0.524 96 L N 2.728 123.820 121.223 -0.219 0.000 2.333 96 L HA 0.386 4.726 4.340 0.000 0.000 0.280 96 L C 0.607 177.363 176.870 -0.191 0.000 1.004 96 L CA -0.164 54.489 54.840 -0.312 0.000 0.820 96 L CB 1.496 43.150 42.059 -0.676 0.000 1.247 96 L HN 0.594 nan 8.230 nan 0.000 0.416 97 K N 2.159 122.502 120.400 -0.094 0.000 2.703 97 K HA 0.282 4.602 4.320 0.000 0.000 0.196 97 K C -0.890 175.499 176.600 -0.352 0.000 1.457 97 K CA 0.528 56.584 56.287 -0.384 0.000 1.115 97 K CB 0.764 32.729 32.500 -0.892 0.000 1.661 97 K HN 0.306 nan 8.250 nan 0.000 0.552 98 Y N 3.164 123.568 120.300 0.173 0.000 2.338 98 Y HA 0.344 4.894 4.550 0.000 0.000 0.328 98 Y C -2.373 173.283 175.900 -0.407 0.000 0.965 98 Y CA -3.377 54.703 58.100 -0.033 0.000 1.208 98 Y CB 1.198 39.640 38.460 -0.029 0.000 1.132 98 Y HN -0.003 nan 8.280 nan 0.000 0.469 99 P HA 0.049 nan 4.420 nan 0.000 0.268 99 P C -0.579 176.557 177.300 -0.274 0.000 1.205 99 P CA -0.067 62.533 63.100 -0.834 0.000 0.771 99 P CB 1.860 33.394 31.700 -0.277 0.000 0.858 100 L N 4.240 125.348 121.223 -0.192 0.000 2.283 100 L HA 0.309 4.649 4.340 0.000 0.000 0.281 100 L C 0.213 177.178 176.870 0.159 0.000 1.033 100 L CA -0.583 54.251 54.840 -0.010 0.000 0.848 100 L CB -0.038 42.001 42.059 -0.033 0.000 1.226 100 L HN 0.349 nan 8.230 nan 0.000 0.429 101 N N 3.644 122.411 118.700 0.112 0.000 2.483 101 N HA 0.539 5.280 4.740 0.000 0.000 0.269 101 N C -0.780 174.757 175.510 0.046 0.000 1.209 101 N CA -0.554 52.546 53.050 0.083 0.000 0.969 101 N CB 1.328 39.825 38.487 0.017 0.000 1.173 101 N HN 0.591 nan 8.380 nan 0.000 0.475 102 C N -1.157 118.041 119.300 -0.169 0.000 3.241 102 C HA 0.618 5.078 4.460 0.000 0.000 0.312 102 C C -0.200 174.660 174.990 -0.216 0.000 1.350 102 C CA -1.007 57.889 59.018 -0.203 0.000 1.415 102 C CB 1.143 28.619 27.740 -0.440 0.000 1.770 102 C HN 0.617 nan 8.230 nan 0.000 0.466 103 S N 1.792 117.407 115.700 -0.142 0.000 2.466 103 S HA 0.397 4.867 4.470 0.000 0.000 0.313 103 S C -0.752 173.747 174.600 -0.168 0.000 1.078 103 S CA -0.063 58.055 58.200 -0.137 0.000 1.115 103 S CB -0.605 62.546 63.200 -0.081 0.000 1.006 103 S HN 0.745 nan 8.310 nan 0.000 0.487 104 D N 6.356 126.634 120.400 -0.204 0.000 2.317 104 D HA 0.259 4.899 4.640 0.000 0.000 0.234 104 D C -1.289 174.835 176.300 -0.293 0.000 1.112 104 D CA -1.747 52.118 54.000 -0.225 0.000 0.840 104 D CB 1.904 42.596 40.800 -0.180 0.000 1.078 104 D HN 0.373 nan 8.370 nan 0.000 0.486 105 P HA -0.094 nan 4.420 nan 0.000 0.234 105 P C 0.949 177.867 177.300 -0.637 0.000 1.167 105 P CA 0.531 63.288 63.100 -0.572 0.000 0.763 105 P CB 0.210 31.517 31.700 -0.654 0.000 0.835 106 T N -0.551 113.687 114.554 -0.526 0.000 2.814 106 T HA -0.152 4.198 4.350 0.000 0.000 0.264 106 T C 1.499 176.109 174.700 -0.150 0.000 1.050 106 T CA 1.845 63.777 62.100 -0.281 0.000 1.147 106 T CB -0.792 67.981 68.868 -0.158 0.000 0.833 106 T HN 0.199 nan 8.240 nan 0.000 0.498 107 S N 0.129 115.684 115.700 -0.243 0.000 2.664 107 S HA 0.174 4.645 4.470 0.000 0.000 0.245 107 S C 0.051 174.481 174.600 -0.283 0.000 1.019 107 S CA -0.390 57.684 58.200 -0.210 0.000 0.996 107 S CB 0.379 63.468 63.200 -0.185 0.000 0.878 107 S HN 0.323 nan 8.310 nan 0.000 0.493 108 E N 1.747 121.679 120.200 -0.447 0.000 2.338 108 E HA 0.137 4.488 4.350 0.000 0.000 0.272 108 E C 0.927 177.201 176.600 -0.543 0.000 1.029 108 E CA -0.186 55.791 56.400 -0.705 0.000 0.872 108 E CB 0.575 29.349 29.700 -1.544 0.000 1.015 108 E HN 0.221 nan 8.360 nan 0.000 0.417 109 R N 3.665 123.944 120.500 -0.369 0.000 2.249 109 R HA -0.126 4.214 4.340 0.000 0.000 0.230 109 R C 1.505 177.810 176.300 0.009 0.000 1.121 109 R CA 1.626 57.656 56.100 -0.116 0.000 0.997 109 R CB 0.057 30.395 30.300 0.063 0.000 0.867 109 R HN 0.689 nan 8.270 nan 0.000 0.465 110 W N -2.095 119.264 121.300 0.097 0.000 3.107 110 W HA 0.133 4.793 4.660 -0.000 0.000 0.293 110 W C -0.417 176.313 176.519 0.352 0.000 1.239 110 W CA -0.894 56.517 57.345 0.109 0.000 1.653 110 W CB -0.383 29.049 29.460 -0.046 0.000 1.068 110 W HN -0.155 nan 8.180 nan 0.000 0.615 111 Y N 3.186 123.569 120.300 0.138 0.000 2.359 111 Y HA 0.131 4.682 4.550 0.001 0.000 0.334 111 Y C 0.910 176.908 175.900 0.164 0.000 1.058 111 Y CA 0.343 58.566 58.100 0.205 0.000 1.244 111 Y CB 0.208 38.518 38.460 -0.250 0.000 1.187 111 Y HN 0.030 nan 8.280 nan 0.000 0.510 112 H N 3.562 122.426 119.070 -0.344 0.000 3.398 112 H HA 0.136 4.692 4.556 0.000 0.000 0.260 112 H C 1.759 176.864 175.328 -0.372 0.000 1.189 112 H CA 0.192 56.075 56.048 -0.274 0.000 1.145 112 H CB 0.685 30.423 29.762 -0.039 0.000 1.599 112 H HN 1.009 nan 8.280 nan 0.000 0.615 113 G N 2.320 110.725 108.800 -0.658 0.000 3.400 113 G HA2 -0.536 3.424 3.960 0.000 0.000 0.348 113 G HA3 -0.536 3.424 3.960 0.000 0.000 0.348 113 G C 1.297 176.206 174.900 0.015 0.000 1.709 113 G CA 2.238 47.169 45.100 -0.281 0.000 1.880 113 G HN 0.535 nan 8.290 nan 0.000 1.081 114 H N 0.912 119.932 119.070 -0.083 0.000 2.472 114 H HA 0.021 4.577 4.556 0.000 0.000 0.296 114 H C 1.778 177.094 175.328 -0.020 0.000 1.120 114 H CA 1.407 57.428 56.048 -0.045 0.000 1.250 114 H CB -0.292 29.422 29.762 -0.081 0.000 1.366 114 H HN 0.483 nan 8.280 nan 0.000 0.524 115 M N 0.882 120.477 119.600 -0.009 0.000 2.248 115 M HA -0.005 4.475 4.480 0.000 0.000 0.345 115 M C 0.171 176.436 176.300 -0.058 0.000 1.243 115 M CA 0.388 55.668 55.300 -0.034 0.000 1.090 115 M CB 0.312 32.948 32.600 0.059 0.000 1.683 115 M HN 0.359 nan 8.290 nan 0.000 0.450 116 S N 3.115 118.767 115.700 -0.081 0.000 2.617 116 S HA 0.493 4.963 4.470 0.000 0.000 0.283 116 S C 1.080 175.651 174.600 -0.047 0.000 1.189 116 S CA -0.475 57.681 58.200 -0.073 0.000 1.036 116 S CB 1.509 64.652 63.200 -0.094 0.000 1.014 116 S HN 0.920 nan 8.310 nan 0.000 0.522 117 G N 1.415 110.173 108.800 -0.069 0.000 2.517 117 G HA2 -0.094 3.866 3.960 0.000 0.000 0.222 117 G HA3 -0.094 3.866 3.960 0.000 0.000 0.222 117 G C 1.165 176.038 174.900 -0.046 0.000 1.109 117 G CA 0.795 45.837 45.100 -0.096 0.000 0.746 117 G HN 1.024 nan 8.290 nan 0.000 0.576 118 G N 0.574 109.342 108.800 -0.053 0.000 2.395 118 G HA2 -0.107 3.854 3.960 0.000 0.000 0.214 118 G HA3 -0.107 3.854 3.960 0.000 0.000 0.214 118 G C 1.731 176.616 174.900 -0.026 0.000 1.177 118 G CA 0.932 46.012 45.100 -0.034 0.000 0.794 118 G HN 0.617 nan 8.290 nan 0.000 0.532 119 Q N 0.325 120.107 119.800 -0.030 0.000 2.482 119 Q HA 0.354 4.695 4.340 0.000 0.000 0.209 119 Q C 2.260 178.235 176.000 -0.042 0.000 0.961 119 Q CA 0.816 56.603 55.803 -0.026 0.000 0.945 119 Q CB -0.037 28.691 28.738 -0.017 0.000 1.012 119 Q HN 0.397 nan 8.270 nan 0.000 0.515 120 A N 2.029 124.830 122.820 -0.031 0.000 1.861 120 A HA -0.106 4.214 4.320 0.000 0.000 0.212 120 A C 1.887 179.424 177.584 -0.079 0.000 1.199 120 A CA 0.947 52.957 52.037 -0.045 0.000 0.613 120 A CB -0.192 18.845 19.000 0.063 0.000 0.846 120 A HN 0.343 nan 8.150 nan 0.000 0.446 121 E N -0.683 119.515 120.200 -0.004 0.000 2.106 121 E HA -0.105 4.245 4.350 0.000 0.000 0.192 121 E C 2.015 178.572 176.600 -0.071 0.000 0.984 121 E CA 1.442 57.830 56.400 -0.020 0.000 0.806 121 E CB -0.194 29.537 29.700 0.051 0.000 0.750 121 E HN 0.561 nan 8.360 nan 0.000 0.458 122 T N 1.210 115.726 114.554 -0.063 0.000 2.622 122 T HA -0.157 4.193 4.350 0.000 0.000 0.266 122 T C 1.699 176.335 174.700 -0.107 0.000 1.047 122 T CA 0.936 62.998 62.100 -0.063 0.000 1.159 122 T CB -0.183 68.662 68.868 -0.039 0.000 0.863 122 T HN -0.009 nan 8.240 nan 0.000 0.422 123 L N 0.330 121.451 121.223 -0.171 0.000 2.046 123 L HA 0.003 4.343 4.340 0.000 0.000 0.208 123 L C 2.269 178.849 176.870 -0.482 0.000 1.077 123 L CA 1.357 56.005 54.840 -0.320 0.000 0.747 123 L CB -1.093 40.680 42.059 -0.476 0.000 0.896 123 L HN 0.197 nan 8.230 nan 0.000 0.432 124 L N -1.303 119.656 121.223 -0.439 0.000 2.072 124 L HA -0.170 4.171 4.340 0.000 0.000 0.205 124 L C 2.560 179.322 176.870 -0.181 0.000 1.079 124 L CA 1.471 56.108 54.840 -0.338 0.000 0.752 124 L CB -0.634 41.272 42.059 -0.255 0.000 0.906 124 L HN 0.323 nan 8.230 nan 0.000 0.436 125 Q N -1.148 118.568 119.800 -0.140 0.000 2.224 125 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 125 Q C 2.291 178.249 176.000 -0.069 0.000 0.970 125 Q CA 1.192 56.939 55.803 -0.093 0.000 0.865 125 Q CB -0.268 28.426 28.738 -0.073 0.000 0.922 125 Q HN 0.561 nan 8.270 nan 0.000 0.445 126 A N 1.301 124.080 122.820 -0.069 0.000 2.015 126 A HA -0.183 4.137 4.320 0.000 0.000 0.219 126 A C 1.955 179.538 177.584 -0.002 0.000 1.163 126 A CA 1.367 53.388 52.037 -0.028 0.000 0.646 126 A CB -0.216 18.775 19.000 -0.014 0.000 0.806 126 A HN 0.162 nan 8.150 nan 0.000 0.448 127 K N -1.516 118.881 120.400 -0.006 0.000 2.314 127 K HA 0.150 4.470 4.320 0.000 0.000 0.198 127 K C 1.408 178.011 176.600 0.005 0.000 1.045 127 K CA 0.904 57.215 56.287 0.040 0.000 0.988 127 K CB -0.247 32.313 32.500 0.099 0.000 0.783 127 K HN 0.522 nan 8.250 nan 0.000 0.484 128 G N 1.387 110.168 108.800 -0.032 0.000 2.366 128 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 128 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 128 G C -0.334 174.525 174.900 -0.067 0.000 0.986 128 G CA 0.938 46.007 45.100 -0.052 0.000 0.632 128 G HN 0.521 nan 8.290 nan 0.000 0.555 129 E N 1.988 122.165 120.200 -0.039 0.000 2.220 129 E HA 0.258 4.608 4.350 0.000 0.000 0.272 129 E C -2.258 174.285 176.600 -0.094 0.000 1.099 129 E CA -1.542 54.832 56.400 -0.045 0.000 0.907 129 E CB 0.610 30.318 29.700 0.014 0.000 1.022 129 E HN 0.242 nan 8.360 nan 0.000 0.428 130 P HA -0.122 nan 4.420 nan 0.000 0.267 130 P C -0.758 176.353 177.300 -0.314 0.000 1.200 130 P CA 0.253 63.054 63.100 -0.497 0.000 0.772 130 P CB 0.191 31.410 31.700 -0.802 0.000 0.855 131 W N -1.064 120.283 121.300 0.077 0.000 3.038 131 W HA -0.170 4.490 4.660 0.001 0.000 0.317 131 W C -0.443 176.178 176.519 0.170 0.000 1.226 131 W CA -0.461 56.956 57.345 0.120 0.000 0.612 131 W CB -2.580 26.952 29.460 0.120 0.000 2.296 131 W HN 0.214 nan 8.180 nan 0.000 1.251 132 T N 2.192 116.932 114.554 0.310 0.000 2.733 132 T HA 0.449 4.800 4.350 0.000 0.000 0.294 132 T C 0.037 174.887 174.700 0.250 0.000 0.956 132 T CA -0.406 61.845 62.100 0.251 0.000 0.987 132 T CB 0.239 69.183 68.868 0.127 0.000 0.920 132 T HN 0.134 nan 8.240 nan 0.000 0.470 133 F N 3.011 123.024 119.950 0.106 0.000 2.377 133 F HA 0.906 5.433 4.527 0.000 0.000 0.335 133 F C -0.539 175.295 175.800 0.057 0.000 1.099 133 F CA -2.015 56.009 58.000 0.039 0.000 1.072 133 F CB 0.679 39.666 39.000 -0.021 0.000 1.417 133 F HN 0.486 nan 8.300 nan 0.000 0.495 134 L N 0.583 121.878 121.223 0.119 0.000 2.765 134 L HA 0.613 4.953 4.340 0.000 0.000 0.254 134 L C -2.185 174.777 176.870 0.154 0.000 0.939 134 L CA -0.702 54.156 54.840 0.030 0.000 0.949 134 L CB 1.835 43.805 42.059 -0.149 0.000 1.521 134 L HN 0.659 nan 8.230 nan 0.000 0.434 135 V N 3.519 123.599 119.914 0.278 0.000 2.769 135 V HA 0.771 4.891 4.120 0.000 0.000 0.312 135 V C -0.545 175.713 176.094 0.274 0.000 1.061 135 V CA -0.550 61.929 62.300 0.299 0.000 0.931 135 V CB 2.063 34.125 31.823 0.398 0.000 1.010 135 V HN 0.938 nan 8.190 nan 0.000 0.433 136 R N 1.562 122.232 120.500 0.283 0.000 2.764 136 R HA 0.583 4.923 4.340 0.000 0.000 0.270 136 R C -0.908 175.606 176.300 0.357 0.000 1.014 136 R CA -0.940 55.293 56.100 0.222 0.000 0.904 136 R CB 2.132 32.509 30.300 0.128 0.000 1.236 136 R HN 0.791 nan 8.270 nan 0.000 0.466 137 E N 1.153 121.501 120.200 0.248 0.000 2.373 137 E HA 0.122 4.472 4.350 0.000 0.000 0.267 137 E C -0.806 175.818 176.600 0.041 0.000 1.032 137 E CA -0.578 55.905 56.400 0.139 0.000 0.889 137 E CB 1.281 31.045 29.700 0.108 0.000 0.984 137 E HN 0.457 nan 8.360 nan 0.000 0.425 138 S N 3.424 119.096 115.700 -0.046 0.000 2.452 138 S HA 0.172 4.643 4.470 0.000 0.000 0.284 138 S C 0.879 175.455 174.600 -0.041 0.000 1.171 138 S CA -0.779 57.404 58.200 -0.029 0.000 1.064 138 S CB 0.269 63.449 63.200 -0.034 0.000 0.967 138 S HN 0.621 nan 8.310 nan 0.000 0.484 139 L N 4.376 125.581 121.223 -0.030 0.000 2.270 139 L HA 0.069 4.409 4.340 0.000 0.000 0.210 139 L C 2.697 179.551 176.870 -0.027 0.000 1.104 139 L CA 0.520 55.343 54.840 -0.028 0.000 0.804 139 L CB -0.790 41.248 42.059 -0.036 0.000 0.937 139 L HN 0.694 nan 8.230 nan 0.000 0.450 140 S N -0.367 115.316 115.700 -0.029 0.000 2.348 140 S HA -0.215 4.255 4.470 0.000 0.000 0.221 140 S C 1.024 175.610 174.600 -0.023 0.000 1.033 140 S CA 1.245 59.430 58.200 -0.025 0.000 1.010 140 S CB 0.068 63.254 63.200 -0.024 0.000 0.891 140 S HN 0.512 nan 8.310 nan 0.000 0.442 141 Q N 1.132 120.915 119.800 -0.028 0.000 2.374 141 Q HA 0.379 4.719 4.340 0.000 0.000 0.250 141 Q C -2.890 173.079 176.000 -0.051 0.000 0.918 141 Q CA -2.198 53.587 55.803 -0.030 0.000 0.778 141 Q CB 1.965 30.689 28.738 -0.022 0.000 1.328 141 Q HN 0.239 nan 8.270 nan 0.000 0.445 142 P HA 0.024 nan 4.420 nan 0.000 0.269 142 P C 0.647 177.889 177.300 -0.096 0.000 1.211 142 P CA 1.669 64.723 63.100 -0.077 0.000 0.781 142 P CB 0.891 32.572 31.700 -0.033 0.000 0.877 143 G N 0.834 109.535 108.800 -0.166 0.000 2.284 143 G HA2 -0.171 3.790 3.960 0.000 0.000 0.230 143 G HA3 -0.171 3.790 3.960 0.000 0.000 0.230 143 G C -0.482 174.304 174.900 -0.190 0.000 1.021 143 G CA 0.166 45.194 45.100 -0.120 0.000 0.619 143 G HN 0.598 nan 8.290 nan 0.000 0.510 144 D N 0.543 120.806 120.400 -0.229 0.000 2.256 144 D HA 0.704 5.344 4.640 0.000 0.000 0.246 144 D C 0.055 176.230 176.300 -0.209 0.000 1.042 144 D CA -0.322 53.629 54.000 -0.081 0.000 0.841 144 D CB 1.177 41.992 40.800 0.024 0.000 1.223 144 D HN 0.133 nan 8.370 nan 0.000 0.470 145 F N -0.055 120.015 119.950 0.200 0.000 2.535 145 F HA 0.713 5.240 4.527 -0.000 0.000 0.367 145 F C 0.155 176.034 175.800 0.132 0.000 1.096 145 F CA -1.127 56.984 58.000 0.187 0.000 1.088 145 F CB 0.680 39.835 39.000 0.258 0.000 1.387 145 F HN -0.022 nan 8.300 nan 0.000 0.494 146 V N 1.673 121.791 119.914 0.341 0.000 2.709 146 V HA 0.398 4.518 4.120 0.000 0.000 0.308 146 V C -1.163 175.037 176.094 0.175 0.000 1.062 146 V CA -0.789 61.634 62.300 0.205 0.000 0.901 146 V CB 1.878 33.796 31.823 0.158 0.000 1.003 146 V HN 0.558 nan 8.190 nan 0.000 0.425 147 L N 3.996 125.274 121.223 0.092 0.000 2.261 147 L HA 0.611 4.951 4.340 0.000 0.000 0.289 147 L C 0.138 177.024 176.870 0.027 0.000 1.059 147 L CA 0.722 55.576 54.840 0.024 0.000 0.816 147 L CB 0.974 42.967 42.059 -0.110 0.000 1.191 147 L HN 0.708 nan 8.230 nan 0.000 0.431 148 S N 4.332 120.055 115.700 0.038 0.000 2.474 148 S HA 0.758 5.228 4.470 0.000 0.000 0.321 148 S C -0.541 174.007 174.600 -0.086 0.000 1.080 148 S CA -0.576 57.564 58.200 -0.100 0.000 1.106 148 S CB 1.379 64.566 63.200 -0.022 0.000 0.984 148 S HN 0.423 nan 8.310 nan 0.000 0.464 149 V N 3.425 123.263 119.914 -0.127 0.000 2.914 149 V HA 0.526 4.647 4.120 0.000 0.000 0.314 149 V C -0.583 175.490 176.094 -0.035 0.000 1.084 149 V CA -1.028 61.278 62.300 0.010 0.000 0.963 149 V CB 1.961 33.839 31.823 0.092 0.000 1.025 149 V HN 0.719 nan 8.190 nan 0.000 0.432 150 L N 3.484 124.719 121.223 0.021 0.000 2.265 150 L HA 0.613 4.953 4.340 0.000 0.000 0.288 150 L C 0.625 177.434 176.870 -0.101 0.000 1.058 150 L CA 0.707 55.507 54.840 -0.066 0.000 0.809 150 L CB 1.266 43.269 42.059 -0.092 0.000 1.179 150 L HN 0.941 nan 8.230 nan 0.000 0.429 151 S N 2.224 117.827 115.700 -0.161 0.000 2.646 151 S HA 0.424 4.894 4.470 0.000 0.000 0.273 151 S C 0.094 174.333 174.600 -0.603 0.000 1.168 151 S CA 0.006 58.011 58.200 -0.326 0.000 1.013 151 S CB 0.940 64.118 63.200 -0.036 0.000 1.098 151 S HN 0.716 nan 8.310 nan 0.000 0.544 152 D N -0.575 119.469 120.400 -0.592 0.000 2.772 152 D HA 0.219 4.859 4.640 0.000 0.000 0.272 152 D C -0.518 175.687 176.300 -0.158 0.000 1.314 152 D CA -0.298 53.448 54.000 -0.423 0.000 0.835 152 D CB -0.109 40.407 40.800 -0.472 0.000 1.080 152 D HN 0.297 nan 8.370 nan 0.000 0.482 153 Q N 1.160 120.894 119.800 -0.110 0.000 2.310 153 Q HA 0.384 4.724 4.340 0.000 0.000 0.270 153 Q C -2.747 173.224 176.000 -0.049 0.000 1.025 153 Q CA -1.734 54.043 55.803 -0.043 0.000 0.772 153 Q CB 2.869 31.608 28.738 0.001 0.000 1.253 153 Q HN 0.072 nan 8.270 nan 0.000 0.450 154 P HA 0.141 nan 4.420 nan 0.000 0.269 154 P C -0.223 177.063 177.300 -0.024 0.000 1.217 154 P CA 0.162 63.241 63.100 -0.035 0.000 0.783 154 P CB 0.765 32.449 31.700 -0.026 0.000 0.898 161 P HA 0.419 nan 4.420 nan 0.000 0.280 161 P C -0.651 176.620 177.300 -0.049 0.000 1.278 161 P CA -0.609 62.468 63.100 -0.038 0.000 0.787 161 P CB 0.284 31.962 31.700 -0.035 0.000 1.163 162 L N -0.333 120.851 121.223 -0.065 0.000 2.334 162 L HA 0.392 4.732 4.340 0.000 0.000 0.277 162 L C 1.193 178.018 176.870 -0.076 0.000 1.075 162 L CA -0.896 53.894 54.840 -0.085 0.000 0.804 162 L CB 0.787 42.773 42.059 -0.122 0.000 1.174 162 L HN 0.395 nan 8.230 nan 0.000 0.438 163 R N 1.934 122.392 120.500 -0.072 0.000 2.316 163 R HA 0.293 4.633 4.340 0.000 0.000 0.314 163 R C -1.168 175.088 176.300 -0.074 0.000 1.069 163 R CA -0.443 55.626 56.100 -0.052 0.000 0.959 163 R CB 0.757 31.039 30.300 -0.030 0.000 0.987 163 R HN 0.408 nan 8.270 nan 0.000 0.446 164 V N 5.054 124.921 119.914 -0.079 0.000 2.334 164 V HA 0.082 4.202 4.120 0.000 0.000 0.267 164 V C 0.650 176.615 176.094 -0.215 0.000 1.040 164 V CA -0.286 61.920 62.300 -0.156 0.000 0.866 164 V CB 1.121 32.837 31.823 -0.178 0.000 1.019 164 V HN 0.794 nan 8.190 nan 0.000 0.468 165 T N 5.369 119.815 114.554 -0.180 0.000 2.897 165 T HA 0.314 4.664 4.350 0.000 0.000 0.294 165 T C -0.233 174.290 174.700 -0.296 0.000 1.004 165 T CA -0.284 61.732 62.100 -0.139 0.000 1.106 165 T CB 0.069 68.912 68.868 -0.041 0.000 0.949 165 T HN 0.697 nan 8.240 nan 0.000 0.520 166 H N 3.789 122.849 119.070 -0.016 0.000 2.573 166 H HA 0.585 5.141 4.556 0.000 0.000 0.351 166 H C -0.271 175.035 175.328 -0.037 0.000 1.163 166 H CA -0.571 55.465 56.048 -0.021 0.000 1.205 166 H CB 1.535 31.288 29.762 -0.014 0.000 1.605 166 H HN 0.513 nan 8.280 nan 0.000 0.525 167 I N 1.800 122.413 120.570 0.073 0.000 2.656 167 I HA 0.175 4.346 4.170 0.000 0.000 0.292 167 I C -0.467 175.663 176.117 0.021 0.000 1.144 167 I CA -0.742 60.555 61.300 -0.005 0.000 1.038 167 I CB 2.608 40.538 38.000 -0.118 0.000 1.244 167 I HN 0.238 nan 8.210 nan 0.000 0.420 168 K N 4.527 124.938 120.400 0.019 0.000 2.234 168 K HA 0.547 4.867 4.320 0.000 0.000 0.282 168 K C -0.982 175.652 176.600 0.057 0.000 1.039 168 K CA -0.557 55.759 56.287 0.048 0.000 0.928 168 K CB 2.064 34.588 32.500 0.040 0.000 1.039 168 K HN 0.250 nan 8.250 nan 0.000 0.470 169 V N 5.333 125.323 119.914 0.126 0.000 2.304 169 V HA 0.205 4.325 4.120 0.000 0.000 0.278 169 V C -0.514 175.722 176.094 0.238 0.000 1.018 169 V CA -0.778 61.636 62.300 0.190 0.000 0.814 169 V CB 0.875 32.856 31.823 0.262 0.000 1.021 169 V HN 0.730 nan 8.190 nan 0.000 0.440 170 M N 3.824 123.526 119.600 0.170 0.000 2.255 170 M HA 0.354 4.834 4.480 0.000 0.000 0.336 170 M C 0.072 176.430 176.300 0.098 0.000 1.135 170 M CA 0.116 55.486 55.300 0.117 0.000 1.145 170 M CB 0.892 33.529 32.600 0.062 0.000 1.473 170 M HN 0.602 nan 8.290 nan 0.000 0.462 171 C N 3.269 122.560 119.300 -0.016 0.000 2.439 171 C HA 0.428 4.888 4.460 0.000 0.000 0.298 171 C C 0.170 175.042 174.990 -0.195 0.000 1.094 171 C CA -0.719 58.138 59.018 -0.268 0.000 1.609 171 C CB -1.466 26.091 27.740 -0.305 0.000 1.723 171 C HN 0.946 nan 8.230 nan 0.000 0.423 172 E N 3.006 123.121 120.200 -0.142 0.000 2.127 172 E HA 0.394 4.745 4.350 0.000 0.000 0.295 172 E C 0.891 177.437 176.600 -0.089 0.000 1.155 172 E CA 0.351 56.701 56.400 -0.083 0.000 1.201 172 E CB -0.558 29.116 29.700 -0.044 0.000 1.083 172 E HN 1.071 nan 8.360 nan 0.000 0.472 173 G N 1.444 110.190 108.800 -0.091 0.000 2.331 173 G HA2 -0.076 3.884 3.960 0.000 0.000 0.254 173 G HA3 -0.076 3.884 3.960 0.000 0.000 0.254 173 G C 0.883 175.744 174.900 -0.065 0.000 0.879 173 G CA -0.045 45.019 45.100 -0.061 0.000 1.287 173 G HN 1.395 nan 8.290 nan 0.000 0.383 174 G N 1.424 110.170 108.800 -0.089 0.000 3.206 174 G HA2 -0.285 3.676 3.960 0.000 0.000 0.217 174 G HA3 -0.285 3.676 3.960 0.000 0.000 0.217 174 G C 0.791 175.652 174.900 -0.065 0.000 1.350 174 G CA 0.816 45.896 45.100 -0.032 0.000 0.836 174 G HN 1.046 nan 8.290 nan 0.000 0.548 175 R N 0.111 120.563 120.500 -0.081 0.000 2.528 175 R HA 0.601 4.941 4.340 0.000 0.000 0.271 175 R C -0.775 175.427 176.300 -0.163 0.000 1.056 175 R CA -0.306 55.801 56.100 0.011 0.000 1.117 175 R CB 0.646 30.967 30.300 0.034 0.000 1.085 175 R HN 0.353 nan 8.270 nan 0.000 0.530 176 Y N -0.826 119.572 120.300 0.164 0.000 2.487 176 Y HA 0.368 4.918 4.550 -0.000 0.000 0.337 176 Y C 0.618 176.667 175.900 0.247 0.000 1.076 176 Y CA -0.445 57.782 58.100 0.212 0.000 1.115 176 Y CB 2.250 40.856 38.460 0.242 0.000 1.235 176 Y HN 0.432 nan 8.280 nan 0.000 0.468 177 T N 0.769 115.524 114.554 0.335 0.000 3.193 177 T HA 0.337 4.687 4.350 0.000 0.000 0.332 177 T C -0.014 174.812 174.700 0.211 0.000 1.208 177 T CA -0.582 61.682 62.100 0.273 0.000 1.080 177 T CB 0.721 69.672 68.868 0.138 0.000 1.180 177 T HN 0.586 nan 8.240 nan 0.000 0.469 178 V N 1.985 122.011 119.914 0.188 0.000 3.608 178 V HA 0.632 4.752 4.120 0.000 0.000 0.269 178 V C 1.476 177.596 176.094 0.044 0.000 1.245 178 V CA 1.351 63.687 62.300 0.060 0.000 1.138 178 V CB -0.189 31.564 31.823 -0.115 0.000 0.841 178 V HN 1.377 nan 8.190 nan 0.000 0.451 179 G N -0.821 108.025 108.800 0.078 0.000 2.813 179 G HA2 -0.005 3.955 3.960 0.000 0.000 0.194 179 G HA3 -0.005 3.955 3.960 0.000 0.000 0.194 179 G C 0.685 175.621 174.900 0.061 0.000 1.010 179 G CA -0.033 45.099 45.100 0.053 0.000 0.771 179 G HN 1.096 nan 8.290 nan 0.000 0.485 180 G N 0.008 108.865 108.800 0.094 0.000 2.631 180 G HA2 0.447 4.407 3.960 0.000 0.000 0.271 180 G HA3 0.447 4.407 3.960 0.000 0.000 0.271 180 G C 1.228 176.160 174.900 0.053 0.000 1.302 180 G CA 0.011 45.166 45.100 0.091 0.000 1.002 180 G HN 0.487 nan 8.290 nan 0.000 0.519 181 L N -0.750 120.491 121.223 0.030 0.000 2.341 181 L HA 0.130 4.470 4.340 0.000 0.000 0.214 181 L C 1.147 177.987 176.870 -0.050 0.000 1.115 181 L CA 0.528 55.365 54.840 -0.004 0.000 0.820 181 L CB -0.298 41.759 42.059 -0.004 0.000 0.944 181 L HN 0.486 nan 8.230 nan 0.000 0.452 182 E N 0.759 120.912 120.200 -0.079 0.000 2.354 182 E HA 0.198 4.548 4.350 0.000 0.000 0.269 182 E C 0.093 176.495 176.600 -0.329 0.000 1.036 182 E CA -0.125 56.127 56.400 -0.247 0.000 0.876 182 E CB 1.041 30.547 29.700 -0.323 0.000 1.009 182 E HN 0.099 nan 8.360 nan 0.000 0.416 183 T N -0.827 113.438 114.554 -0.483 0.000 2.926 183 T HA 0.677 5.027 4.350 0.000 0.000 0.289 183 T C -0.734 173.523 174.700 -0.739 0.000 1.054 183 T CA -0.801 61.086 62.100 -0.355 0.000 1.015 183 T CB 0.721 69.516 68.868 -0.123 0.000 1.167 183 T HN 0.263 nan 8.240 nan 0.000 0.526 184 F N 0.173 120.180 119.950 0.095 0.000 2.565 184 F HA 0.416 4.943 4.527 0.001 0.000 0.313 184 F C 1.156 177.061 175.800 0.176 0.000 1.091 184 F CA -1.102 56.955 58.000 0.095 0.000 0.915 184 F CB 1.937 40.978 39.000 0.068 0.000 1.208 184 F HN 0.704 nan 8.300 nan 0.000 0.453 185 D N 0.894 121.467 120.400 0.288 0.000 2.095 185 D HA -0.125 4.515 4.640 0.000 0.000 0.192 185 D C 0.879 177.343 176.300 0.273 0.000 0.990 185 D CA 1.919 56.055 54.000 0.228 0.000 0.836 185 D CB 0.151 41.038 40.800 0.145 0.000 0.979 185 D HN 0.458 nan 8.370 nan 0.000 0.447 186 S N -1.624 114.155 115.700 0.132 0.000 2.798 186 S HA 0.349 4.819 4.470 0.000 0.000 0.312 186 S C 1.233 175.631 174.600 -0.337 0.000 1.122 186 S CA -0.851 57.288 58.200 -0.102 0.000 0.949 186 S CB 0.906 64.061 63.200 -0.077 0.000 1.235 186 S HN 0.183 nan 8.310 nan 0.000 0.552 187 L N 0.240 121.137 121.223 -0.543 0.000 2.156 187 L HA -0.031 4.309 4.340 0.000 0.000 0.208 187 L C 2.469 179.249 176.870 -0.151 0.000 1.095 187 L CA 1.242 55.789 54.840 -0.489 0.000 0.770 187 L CB -0.665 41.060 42.059 -0.557 0.000 0.914 187 L HN 0.845 nan 8.230 nan 0.000 0.439 188 T N -1.429 113.117 114.554 -0.012 0.000 2.896 188 T HA -0.138 4.212 4.350 0.000 0.000 0.263 188 T C 1.427 176.140 174.700 0.021 0.000 1.050 188 T CA 0.844 63.047 62.100 0.171 0.000 1.140 188 T CB -0.082 68.869 68.868 0.138 0.000 0.877 188 T HN 0.295 nan 8.240 nan 0.000 0.457 189 D N 1.114 121.498 120.400 -0.026 0.000 2.117 189 D HA -0.048 4.592 4.640 0.000 0.000 0.197 189 D C 2.076 178.240 176.300 -0.227 0.000 0.987 189 D CA 0.751 54.748 54.000 -0.005 0.000 0.829 189 D CB -0.139 40.743 40.800 0.137 0.000 0.961 189 D HN 0.290 nan 8.370 nan 0.000 0.460 190 L N 0.598 121.543 121.223 -0.464 0.000 2.027 190 L HA -0.144 4.196 4.340 0.000 0.000 0.206 190 L C 2.348 178.921 176.870 -0.494 0.000 1.074 190 L CA 0.890 55.116 54.840 -1.022 0.000 0.745 190 L CB -0.127 41.554 42.059 -0.630 0.000 0.898 190 L HN -0.161 nan 8.230 nan 0.000 0.433 191 V N 0.320 120.019 119.914 -0.359 0.000 2.490 191 V HA -0.216 3.904 4.120 0.000 0.000 0.250 191 V C 2.589 178.497 176.094 -0.309 0.000 1.061 191 V CA 1.694 63.737 62.300 -0.429 0.000 1.064 191 V CB -0.644 30.670 31.823 -0.849 0.000 0.670 191 V HN 0.493 nan 8.190 nan 0.000 0.461 192 E N -0.802 119.288 120.200 -0.183 0.000 2.072 192 E HA -0.161 4.189 4.350 0.000 0.000 0.190 192 E C 2.129 178.628 176.600 -0.169 0.000 0.982 192 E CA 0.972 57.304 56.400 -0.113 0.000 0.803 192 E CB -0.550 29.134 29.700 -0.026 0.000 0.755 192 E HN 0.705 nan 8.360 nan 0.000 0.453 193 H N 0.700 119.555 119.070 -0.359 0.000 2.251 193 H HA -0.164 4.392 4.556 0.000 0.000 0.294 193 H C 1.951 176.986 175.328 -0.488 0.000 1.078 193 H CA 1.877 57.651 56.048 -0.457 0.000 1.246 193 H CB -0.544 28.767 29.762 -0.751 0.000 1.358 193 H HN 0.121 nan 8.280 nan 0.000 0.488 194 F N 1.121 121.048 119.950 -0.040 0.000 2.293 194 F HA -0.042 4.485 4.527 0.000 0.000 0.300 194 F C 2.853 178.484 175.800 -0.283 0.000 1.086 194 F CA 0.865 58.783 58.000 -0.136 0.000 1.375 194 F CB -0.236 38.629 39.000 -0.226 0.000 1.045 194 F HN 0.134 nan 8.300 nan 0.000 0.516 195 K N 1.363 121.644 120.400 -0.199 0.000 2.281 195 K HA -0.218 4.103 4.320 0.000 0.000 0.203 195 K C 1.848 178.355 176.600 -0.155 0.000 1.046 195 K CA 1.559 57.684 56.287 -0.271 0.000 0.938 195 K CB 0.005 32.343 32.500 -0.269 0.000 0.737 195 K HN 0.434 nan 8.250 nan 0.000 0.458 196 K N -2.485 117.828 120.400 -0.146 0.000 2.344 196 K HA 0.108 4.429 4.320 0.000 0.000 0.200 196 K C 1.848 178.405 176.600 -0.071 0.000 1.132 196 K CA 0.420 56.646 56.287 -0.102 0.000 0.935 196 K CB -0.140 32.285 32.500 -0.125 0.000 1.089 196 K HN -0.211 nan 8.250 nan 0.000 0.496 197 T N 0.743 115.213 114.554 -0.140 0.000 2.746 197 T HA 0.076 4.426 4.350 0.000 0.000 0.267 197 T C 0.881 175.636 174.700 0.092 0.000 1.039 197 T CA 1.630 63.697 62.100 -0.054 0.000 1.142 197 T CB -0.559 68.215 68.868 -0.157 0.000 0.866 197 T HN 0.718 nan 8.240 nan 0.000 0.444 198 G N 0.401 109.172 108.800 -0.048 0.000 2.707 198 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 198 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 198 G C -1.065 173.523 174.900 -0.520 0.000 1.315 198 G CA -0.375 44.467 45.100 -0.430 0.000 0.832 198 G HN 0.622 nan 8.290 nan 0.000 0.573 199 I N -0.380 119.583 120.570 -1.012 0.000 2.692 199 I HA 0.598 4.768 4.170 0.000 0.000 0.293 199 I C -0.172 175.539 176.117 -0.677 0.000 1.200 199 I CA -0.851 60.104 61.300 -0.576 0.000 1.036 199 I CB 1.783 39.507 38.000 -0.460 0.000 1.258 199 I HN 0.852 nan 8.210 nan 0.000 0.421 200 E N 7.312 127.370 120.200 -0.236 0.000 2.289 200 E HA 0.188 4.538 4.350 0.000 0.000 0.278 200 E C -0.563 175.987 176.600 -0.084 0.000 1.032 200 E CA -0.441 55.935 56.400 -0.039 0.000 0.854 200 E CB 0.946 30.749 29.700 0.171 0.000 1.046 200 E HN 0.671 nan 8.360 nan 0.000 0.409 201 E N 3.265 123.424 120.200 -0.069 0.000 2.359 201 E HA 0.320 4.671 4.350 0.000 0.000 0.255 201 E C 0.793 177.385 176.600 -0.013 0.000 1.191 201 E CA -0.144 56.223 56.400 -0.056 0.000 0.952 201 E CB 0.823 30.497 29.700 -0.045 0.000 1.152 201 E HN 0.492 nan 8.360 nan 0.000 0.496 202 A N 1.356 124.171 122.820 -0.009 0.000 1.940 202 A HA -0.259 4.061 4.320 0.000 0.000 0.221 202 A C 1.806 179.398 177.584 0.014 0.000 1.190 202 A CA 2.480 54.520 52.037 0.005 0.000 0.647 202 A CB -1.295 17.710 19.000 0.008 0.000 0.821 202 A HN 0.754 nan 8.150 nan 0.000 0.457 203 S N -1.801 113.909 115.700 0.018 0.000 2.305 203 S HA 0.412 4.883 4.470 0.000 0.000 0.239 203 S C 1.525 176.144 174.600 0.031 0.000 1.259 203 S CA 0.277 58.492 58.200 0.024 0.000 0.998 203 S CB -0.373 62.844 63.200 0.028 0.000 0.967 203 S HN 0.743 nan 8.310 nan 0.000 0.469 204 G N -0.162 108.662 108.800 0.039 0.000 2.719 204 G HA2 0.463 4.423 3.960 0.000 0.000 0.211 204 G HA3 0.463 4.423 3.960 0.000 0.000 0.211 204 G C 0.555 175.500 174.900 0.074 0.000 1.140 204 G CA 0.172 45.301 45.100 0.049 0.000 0.790 204 G HN 1.109 nan 8.290 nan 0.000 0.529 205 A N 0.121 122.984 122.820 0.072 0.000 2.616 205 A HA 0.271 4.591 4.320 0.000 0.000 0.234 205 A C -0.780 176.870 177.584 0.111 0.000 1.024 205 A CA 0.289 52.384 52.037 0.096 0.000 0.758 205 A CB -0.153 18.895 19.000 0.080 0.000 0.939 205 A HN 0.371 nan 8.150 nan 0.000 0.510 206 F N 4.054 123.951 119.950 -0.089 0.000 2.403 206 F HA 0.487 5.014 4.527 -0.000 0.000 0.355 206 F C 0.199 175.728 175.800 -0.451 0.000 1.119 206 F CA -0.600 57.250 58.000 -0.250 0.000 1.007 206 F CB 1.427 40.263 39.000 -0.274 0.000 1.194 206 F HN 0.614 nan 8.300 nan 0.000 0.443 207 V N 3.129 122.538 119.914 -0.841 0.000 2.966 207 V HA 0.604 4.724 4.120 0.000 0.000 0.317 207 V C -1.459 173.829 176.094 -1.342 0.000 1.070 207 V CA -0.902 60.859 62.300 -0.897 0.000 1.008 207 V CB 1.591 33.265 31.823 -0.247 0.000 1.070 207 V HN 0.576 nan 8.190 nan 0.000 0.457 208 Y N 1.064 120.693 120.300 -1.119 0.000 2.425 208 Y HA 0.652 5.202 4.550 0.000 0.000 0.344 208 Y C -0.102 175.582 175.900 -0.360 0.000 0.969 208 Y CA -1.087 56.540 58.100 -0.788 0.000 1.052 208 Y CB 1.922 39.807 38.460 -0.957 0.000 1.215 208 Y HN 0.496 nan 8.280 nan 0.000 0.451 209 L N 4.415 125.521 121.223 -0.196 0.000 2.397 209 L HA 0.442 4.782 4.340 0.000 0.000 0.263 209 L C 0.945 177.773 176.870 -0.070 0.000 1.136 209 L CA -0.036 54.619 54.840 -0.307 0.000 1.019 209 L CB 0.174 41.590 42.059 -1.071 0.000 1.352 209 L HN 0.748 nan 8.230 nan 0.000 0.420 210 R N 1.371 122.024 120.500 0.255 0.000 2.140 210 R HA 0.023 4.363 4.340 0.000 0.000 0.213 210 R C 0.122 176.655 176.300 0.388 0.000 1.059 210 R CA 0.628 56.884 56.100 0.260 0.000 1.000 210 R CB 0.263 30.711 30.300 0.247 0.000 0.910 210 R HN 0.629 nan 8.270 nan 0.000 0.455 211 Q N 0.308 120.424 119.800 0.527 0.000 2.295 211 Q HA 0.411 4.751 4.340 0.000 0.000 0.268 211 Q C -2.971 173.041 176.000 0.020 0.000 1.010 211 Q CA -2.291 53.720 55.803 0.348 0.000 0.856 211 Q CB 2.860 31.722 28.738 0.207 0.000 1.349 211 Q HN -0.208 nan 8.270 nan 0.000 0.412 212 P HA -0.030 nan 4.420 nan 0.000 0.275 212 P C -1.220 176.028 177.300 -0.087 0.000 1.228 212 P CA -0.154 62.571 63.100 -0.625 0.000 0.786 212 P CB 0.521 32.053 31.700 -0.281 0.000 0.927 213 Y N 3.340 123.533 120.300 -0.177 0.000 2.377 213 Y HA 0.285 4.835 4.550 0.000 0.000 0.330 213 Y C -1.067 174.934 175.900 0.169 0.000 1.108 213 Y CA -0.281 57.797 58.100 -0.037 0.000 1.308 213 Y CB 0.133 38.483 38.460 -0.184 0.000 1.216 213 Y HN 0.304 nan 8.280 nan 0.000 0.518 214 Y N 5.016 124.945 120.300 -0.618 0.000 2.373 214 Y HA 0.706 5.256 4.550 0.000 0.000 0.336 214 Y C -0.778 174.714 175.900 -0.680 0.000 0.979 214 Y CA -0.925 56.878 58.100 -0.495 0.000 1.080 214 Y CB 1.138 39.475 38.460 -0.204 0.000 1.190 214 Y HN 0.832 nan 8.280 nan 0.000 0.446 215 A N 2.512 125.069 122.820 -0.438 0.000 2.284 215 A HA 0.810 5.130 4.320 0.000 0.000 0.317 215 A C 0.076 177.702 177.584 0.070 0.000 1.120 215 A CA 0.220 52.154 52.037 -0.171 0.000 0.900 215 A CB 0.968 19.894 19.000 -0.123 0.000 1.319 215 A HN 0.809 nan 8.150 nan 0.000 0.494 216 T N -1.165 113.432 114.554 0.073 0.000 3.417 216 T HA 0.059 4.409 4.350 0.000 0.000 0.279 216 T C 0.479 175.217 174.700 0.063 0.000 0.918 216 T CA 0.046 62.202 62.100 0.092 0.000 1.005 216 T CB -0.236 68.687 68.868 0.091 0.000 1.212 216 T HN 0.699 nan 8.240 nan 0.000 0.510 217 R N 3.459 123.996 120.500 0.062 0.000 4.330 217 R HA 0.300 4.640 4.340 0.000 0.000 0.161 217 R C -0.401 175.931 176.300 0.054 0.000 1.942 217 R CA -0.066 56.068 56.100 0.056 0.000 1.438 217 R CB -1.387 28.949 30.300 0.060 0.000 1.348 217 R HN 0.221 nan 8.270 nan 0.000 0.793 218 V N 2.282 122.224 119.914 0.047 0.000 2.353 218 V HA 0.177 4.297 4.120 0.000 0.000 0.264 218 V C 0.410 176.525 176.094 0.036 0.000 1.049 218 V CA -0.648 61.679 62.300 0.045 0.000 0.896 218 V CB 0.221 32.068 31.823 0.039 0.000 1.025 218 V HN 0.805 nan 8.190 nan 0.000 0.475 219 N N 4.195 122.919 118.700 0.040 0.000 2.994 219 N HA 0.090 4.830 4.740 0.000 0.000 0.287 219 N C 0.951 176.483 175.510 0.036 0.000 0.846 219 N CA 0.445 53.514 53.050 0.032 0.000 1.256 219 N CB 0.816 39.321 38.487 0.031 0.000 1.330 219 N HN 0.573 nan 8.380 nan 0.000 1.205 220 A N 1.231 124.076 122.820 0.042 0.000 3.063 220 A HA 0.666 4.986 4.320 0.000 0.000 0.263 220 A C 1.393 179.016 177.584 0.064 0.000 1.736 220 A CA 0.328 52.392 52.037 0.045 0.000 1.408 220 A CB -0.990 18.033 19.000 0.040 0.000 1.108 220 A HN 0.603 nan 8.150 nan 0.000 0.621 221 A N 0.564 123.427 122.820 0.071 0.000 2.024 221 A HA -0.182 4.138 4.320 0.000 0.000 0.220 221 A C 1.794 179.462 177.584 0.140 0.000 1.164 221 A CA 1.536 53.643 52.037 0.117 0.000 0.643 221 A CB -0.369 18.689 19.000 0.096 0.000 0.806 221 A HN 0.620 nan 8.150 nan 0.000 0.451 222 D N 0.268 120.728 120.400 0.100 0.000 2.407 222 D HA -0.227 4.413 4.640 0.000 0.000 0.197 222 D C 1.590 177.951 176.300 0.102 0.000 1.024 222 D CA 1.862 55.918 54.000 0.093 0.000 0.924 222 D CB -0.194 40.642 40.800 0.060 0.000 0.888 222 D HN 0.686 nan 8.370 nan 0.000 0.456 223 I N -0.293 120.336 120.570 0.099 0.000 2.876 223 I HA -0.086 4.084 4.170 0.000 0.000 0.264 223 I C 2.263 178.444 176.117 0.108 0.000 1.204 223 I CA 0.338 61.691 61.300 0.087 0.000 1.485 223 I CB -0.280 37.760 38.000 0.066 0.000 1.103 223 I HN -0.131 nan 8.210 nan 0.000 0.446 224 E N 2.127 122.416 120.200 0.147 0.000 2.153 224 E HA -0.133 4.217 4.350 0.000 0.000 0.194 224 E C 0.632 177.331 176.600 0.165 0.000 0.988 224 E CA 0.767 57.253 56.400 0.143 0.000 0.811 224 E CB 0.009 29.824 29.700 0.190 0.000 0.746 224 E HN 0.418 nan 8.360 nan 0.000 0.466 225 N N 2.579 121.403 118.700 0.208 0.000 2.400 225 N HA -0.008 4.732 4.740 0.000 0.000 0.267 225 N C -0.120 175.471 175.510 0.134 0.000 1.208 225 N CA 0.087 53.258 53.050 0.202 0.000 0.951 225 N CB 0.524 39.112 38.487 0.169 0.000 1.227 225 N HN 0.291 nan 8.380 nan 0.000 0.488 245 W N 3.118 124.514 121.300 0.160 0.000 2.302 245 W HA -0.238 4.422 4.660 -0.000 0.000 0.320 245 W C 1.741 178.355 176.519 0.159 0.000 1.241 245 W CA 2.660 60.101 57.345 0.160 0.000 1.264 245 W CB 0.124 29.662 29.460 0.130 0.000 1.154 245 W HN 0.014 nan 8.180 nan 0.000 0.483 246 E N 0.441 120.712 120.200 0.117 0.000 2.047 246 E HA -0.215 4.135 4.350 0.000 0.000 0.191 246 E C 1.762 178.327 176.600 -0.059 0.000 0.987 246 E CA 1.529 57.925 56.400 -0.007 0.000 0.799 246 E CB -1.029 28.751 29.700 0.133 0.000 0.752 246 E HN 0.529 nan 8.360 nan 0.000 0.449 247 E N -0.046 120.127 120.200 -0.046 0.000 2.171 247 E HA -0.186 4.165 4.350 0.000 0.000 0.197 247 E C 1.812 178.281 176.600 -0.218 0.000 0.997 247 E CA 0.756 57.107 56.400 -0.083 0.000 0.810 247 E CB -0.216 29.477 29.700 -0.012 0.000 0.738 247 E HN 0.127 nan 8.360 nan 0.000 0.467 248 F N 2.104 121.745 119.950 -0.515 0.000 2.037 248 F HA -0.099 4.429 4.527 0.000 0.000 0.291 248 F C 1.959 177.516 175.800 -0.405 0.000 1.137 248 F CA 1.501 59.131 58.000 -0.617 0.000 1.178 248 F CB -0.398 38.322 39.000 -0.467 0.000 0.995 248 F HN -0.125 nan 8.300 nan 0.000 0.472 249 E N -0.696 119.205 120.200 -0.497 0.000 2.273 249 E HA -0.243 4.107 4.350 0.000 0.000 0.198 249 E C 2.244 178.583 176.600 -0.434 0.000 1.002 249 E CA 1.196 57.240 56.400 -0.592 0.000 0.828 249 E CB -0.467 28.965 29.700 -0.447 0.000 0.747 249 E HN 0.341 nan 8.360 nan 0.000 0.491 250 S N 0.354 115.876 115.700 -0.296 0.000 2.453 250 S HA -0.024 4.446 4.470 0.000 0.000 0.231 250 S C 1.755 176.217 174.600 -0.229 0.000 1.005 250 S CA 0.339 58.415 58.200 -0.208 0.000 0.949 250 S CB 0.095 63.227 63.200 -0.113 0.000 0.774 250 S HN 0.265 nan 8.310 nan 0.000 0.510 251 L N 0.680 121.735 121.223 -0.281 0.000 2.307 251 L HA 0.079 4.420 4.340 0.000 0.000 0.211 251 L C 2.796 179.473 176.870 -0.321 0.000 1.099 251 L CA 0.622 55.326 54.840 -0.226 0.000 0.816 251 L CB -0.453 41.518 42.059 -0.146 0.000 0.952 251 L HN 0.368 nan 8.230 nan 0.000 0.455 252 Q N 2.078 121.572 119.800 -0.510 0.000 1.998 252 Q HA -0.235 4.105 4.340 0.000 0.000 0.209 252 Q C 0.623 176.341 176.000 -0.471 0.000 1.002 252 Q CA 1.711 57.156 55.803 -0.597 0.000 0.858 252 Q CB -0.270 27.929 28.738 -0.898 0.000 0.932 252 Q HN 0.518 nan 8.270 nan 0.000 0.416 253 K N 0.937 121.071 120.400 -0.442 0.000 1.985 253 K HA -0.040 4.280 4.320 0.000 0.000 0.234 253 K C 0.494 176.941 176.600 -0.255 0.000 1.140 253 K CA 0.392 56.468 56.287 -0.353 0.000 1.141 253 K CB 0.437 32.762 32.500 -0.292 0.000 1.165 253 K HN 0.116 nan 8.250 nan 0.000 0.301 254 Q N 1.087 120.751 119.800 -0.227 0.000 1.370 254 Q HA -0.061 4.279 4.340 0.000 0.000 0.143 254 Q C 0.349 176.281 176.000 -0.114 0.000 0.648 254 Q CA 0.273 55.986 55.803 -0.149 0.000 0.641 254 Q CB 0.129 28.792 28.738 -0.125 0.000 1.126 254 Q HN 0.747 nan 8.270 nan 0.000 0.340 255 E N 0.882 121.003 120.200 -0.132 0.000 2.463 255 E HA -0.087 4.263 4.350 0.000 0.000 0.201 255 E C 1.791 178.358 176.600 -0.056 0.000 1.045 255 E CA 1.267 57.624 56.400 -0.071 0.000 0.872 255 E CB 0.040 29.694 29.700 -0.077 0.000 0.797 255 E HN 0.153 nan 8.360 nan 0.000 0.538 256 V N 0.373 120.238 119.914 -0.081 0.000 2.307 256 V HA -0.240 3.880 4.120 0.000 0.000 0.245 256 V C 1.814 177.852 176.094 -0.093 0.000 1.045 256 V CA 1.505 63.767 62.300 -0.062 0.000 1.024 256 V CB -0.495 31.287 31.823 -0.068 0.000 0.651 256 V HN 0.050 nan 8.190 nan 0.000 0.449 257 K N 1.643 121.984 120.400 -0.097 0.000 2.147 257 K HA -0.086 4.234 4.320 0.000 0.000 0.205 257 K C 0.977 177.444 176.600 -0.222 0.000 1.049 257 K CA 1.354 57.574 56.287 -0.112 0.000 0.936 257 K CB -0.787 31.676 32.500 -0.061 0.000 0.722 257 K HN 0.766 nan 8.250 nan 0.000 0.446 258 N N 0.563 119.137 118.700 -0.210 0.000 2.920 258 N HA 0.111 4.851 4.740 0.000 0.000 0.310 258 N C -0.890 174.369 175.510 -0.419 0.000 1.384 258 N CA -0.151 52.683 53.050 -0.360 0.000 1.083 258 N CB 0.393 38.917 38.487 0.061 0.000 1.389 258 N HN -0.097 nan 8.380 nan 0.000 0.521 259 L N 1.976 122.866 121.223 -0.555 0.000 3.047 259 L HA 0.213 4.553 4.340 0.000 0.000 0.242 259 L C -0.322 176.402 176.870 -0.244 0.000 1.315 259 L CA -0.830 53.892 54.840 -0.196 0.000 1.042 259 L CB -0.800 41.212 42.059 -0.079 0.000 1.420 259 L HN 0.351 nan 8.230 nan 0.000 0.517 260 H N 0.175 119.193 119.070 -0.087 0.000 2.679 260 H HA 0.208 4.764 4.556 0.000 0.000 0.369 260 H C 0.012 175.470 175.328 0.215 0.000 1.178 260 H CA -0.420 55.570 56.048 -0.095 0.000 1.419 260 H CB 0.620 30.092 29.762 -0.483 0.000 1.458 260 H HN 0.257 nan 8.280 nan 0.000 0.605 261 Q N 1.541 121.517 119.800 0.293 0.000 2.315 261 Q HA 0.030 4.370 4.340 0.000 0.000 0.289 261 Q C 0.251 176.455 176.000 0.340 0.000 1.044 261 Q CA 0.522 56.481 55.803 0.260 0.000 0.920 261 Q CB 0.559 29.406 28.738 0.182 0.000 1.214 261 Q HN 0.584 nan 8.270 nan 0.000 0.392 262 R N 1.924 122.578 120.500 0.257 0.000 2.661 262 R HA 0.220 4.560 4.340 0.000 0.000 0.429 262 R C 1.098 177.487 176.300 0.148 0.000 1.044 262 R CA -0.039 56.193 56.100 0.220 0.000 1.065 262 R CB 0.206 30.619 30.300 0.189 0.000 1.377 262 R HN 0.448 nan 8.270 nan 0.000 0.600 263 L N 0.109 121.411 121.223 0.132 0.000 2.046 263 L HA -0.128 4.212 4.340 0.000 0.000 0.208 263 L C 1.997 178.907 176.870 0.066 0.000 1.077 263 L CA 1.156 56.047 54.840 0.085 0.000 0.747 263 L CB -0.211 41.894 42.059 0.077 0.000 0.896 263 L HN 0.249 nan 8.230 nan 0.000 0.432 264 E N 0.743 121.005 120.200 0.104 0.000 2.130 264 E HA -0.201 4.149 4.350 0.000 0.000 0.196 264 E C 2.073 178.688 176.600 0.026 0.000 0.998 264 E CA 1.539 58.004 56.400 0.109 0.000 0.806 264 E CB -0.373 29.447 29.700 0.200 0.000 0.738 264 E HN 0.533 nan 8.360 nan 0.000 0.459 265 G N 0.221 109.084 108.800 0.105 0.000 3.026 265 G HA2 -0.131 3.829 3.960 0.000 0.000 0.208 265 G HA3 -0.131 3.829 3.960 0.000 0.000 0.208 265 G C 1.017 175.813 174.900 -0.174 0.000 1.169 265 G CA -0.135 44.924 45.100 -0.067 0.000 0.788 265 G HN 0.202 nan 8.290 nan 0.000 0.533 266 Q N -0.116 119.620 119.800 -0.106 0.000 2.179 266 Q HA 0.166 4.506 4.340 0.000 0.000 0.213 266 Q C 0.294 176.236 176.000 -0.098 0.000 0.833 266 Q CA -0.313 55.442 55.803 -0.079 0.000 0.990 266 Q CB 0.774 29.503 28.738 -0.015 0.000 1.132 266 Q HN 0.354 nan 8.270 nan 0.000 0.493 267 R N 2.053 122.461 120.500 -0.153 0.000 2.389 267 R HA 0.083 4.423 4.340 0.000 0.000 0.295 267 R C -1.579 174.648 176.300 -0.122 0.000 1.075 267 R CA -1.411 54.618 56.100 -0.118 0.000 1.005 267 R CB 0.308 30.533 30.300 -0.123 0.000 0.987 267 R HN -0.030 nan 8.270 nan 0.000 0.452 268 P HA -0.200 nan 4.420 nan 0.000 0.220 268 P C 0.039 177.295 177.300 -0.074 0.000 1.144 268 P CA 1.367 64.427 63.100 -0.067 0.000 0.800 268 P CB 0.424 32.098 31.700 -0.044 0.000 0.772 269 E N 0.295 120.446 120.200 -0.081 0.000 2.046 269 E HA -0.095 4.255 4.350 0.000 0.000 0.190 269 E C 1.790 178.329 176.600 -0.102 0.000 0.982 269 E CA 0.912 57.270 56.400 -0.070 0.000 0.800 269 E CB -0.970 28.699 29.700 -0.052 0.000 0.756 269 E HN 0.253 nan 8.360 nan 0.000 0.449 270 N N 1.154 119.736 118.700 -0.195 0.000 2.609 270 N HA -0.132 4.608 4.740 0.000 0.000 0.190 270 N C 1.264 176.643 175.510 -0.217 0.000 1.157 270 N CA 0.441 53.305 53.050 -0.311 0.000 0.918 270 N CB -0.063 37.908 38.487 -0.859 0.000 0.978 270 N HN 0.193 nan 8.380 nan 0.000 0.448 271 K N 1.008 121.319 120.400 -0.149 0.000 2.077 271 K HA -0.157 4.163 4.320 0.000 0.000 0.213 271 K C 1.606 178.162 176.600 -0.072 0.000 1.051 271 K CA 1.768 57.994 56.287 -0.102 0.000 0.929 271 K CB -0.334 32.121 32.500 -0.074 0.000 0.715 271 K HN 0.206 nan 8.250 nan 0.000 0.451 272 G N 0.018 108.787 108.800 -0.052 0.000 3.088 272 G HA2 -0.048 3.912 3.960 0.000 0.000 0.212 272 G HA3 -0.048 3.912 3.960 0.000 0.000 0.212 272 G C 0.626 175.519 174.900 -0.011 0.000 1.173 272 G CA -0.131 44.949 45.100 -0.035 0.000 0.779 272 G HN 0.299 nan 8.290 nan 0.000 0.540 273 K N 0.536 120.944 120.400 0.013 0.000 2.372 273 K HA 0.152 4.472 4.320 0.000 0.000 0.200 273 K C -0.197 176.474 176.600 0.118 0.000 1.022 273 K CA -0.188 56.160 56.287 0.100 0.000 1.125 273 K CB 0.454 33.098 32.500 0.239 0.000 0.855 273 K HN 0.062 nan 8.250 nan 0.000 0.524 274 N N 1.366 120.082 118.700 0.027 0.000 2.443 274 N HA 0.104 4.844 4.740 0.000 0.000 0.269 274 N C 0.146 175.588 175.510 -0.114 0.000 0.985 274 N CA -0.161 52.890 53.050 0.001 0.000 0.921 274 N CB 1.827 40.314 38.487 0.001 0.000 1.195 274 N HN 0.046 nan 8.380 nan 0.000 0.492 275 R N 2.123 122.518 120.500 -0.175 0.000 2.096 275 R HA -0.076 4.264 4.340 0.000 0.000 0.235 275 R C -0.404 175.473 176.300 -0.705 0.000 1.127 275 R CA 1.500 57.351 56.100 -0.416 0.000 0.968 275 R CB 0.166 30.207 30.300 -0.432 0.000 0.861 275 R HN 0.460 nan 8.270 nan 0.000 0.440 276 Y N 0.300 120.515 120.300 -0.142 0.000 2.326 276 Y HA 0.200 4.750 4.550 0.000 0.000 0.331 276 Y C 0.682 176.457 175.900 -0.209 0.000 0.962 276 Y CA -1.021 56.941 58.100 -0.230 0.000 1.167 276 Y CB 1.788 40.054 38.460 -0.323 0.000 1.148 276 Y HN -0.120 nan 8.280 nan 0.000 0.463 277 K N 1.999 122.337 120.400 -0.104 0.000 2.077 277 K HA -0.271 4.049 4.320 0.000 0.000 0.213 277 K C 0.355 176.879 176.600 -0.126 0.000 1.051 277 K CA 2.369 58.586 56.287 -0.116 0.000 0.929 277 K CB 0.077 32.497 32.500 -0.133 0.000 0.715 277 K HN 0.714 nan 8.250 nan 0.000 0.451 278 N N 0.146 118.700 118.700 -0.243 0.000 2.236 278 N HA 0.102 4.842 4.740 0.000 0.000 0.196 278 N C -0.179 175.252 175.510 -0.132 0.000 1.114 278 N CA 0.260 53.163 53.050 -0.245 0.000 0.859 278 N CB 0.717 38.826 38.487 -0.631 0.000 0.982 278 N HN 0.204 nan 8.380 nan 0.000 0.493 279 I N 2.240 122.755 120.570 -0.091 0.000 2.330 279 I HA 0.307 4.477 4.170 0.000 0.000 0.286 279 I C -0.528 175.584 176.117 -0.009 0.000 1.025 279 I CA -0.295 60.981 61.300 -0.041 0.000 1.197 279 I CB 0.549 38.533 38.000 -0.027 0.000 1.358 279 I HN -0.261 nan 8.210 nan 0.000 0.467 280 L N 7.612 128.820 121.223 -0.025 0.000 2.327 280 L HA 0.671 5.011 4.340 0.000 0.000 0.258 280 L C -2.552 174.265 176.870 -0.090 0.000 1.024 280 L CA -2.060 52.782 54.840 0.002 0.000 0.825 280 L CB 2.199 44.294 42.059 0.060 0.000 1.386 280 L HN 0.277 nan 8.230 nan 0.000 0.417 281 P HA 0.185 nan 4.420 nan 0.000 0.279 281 P C -0.887 176.388 177.300 -0.042 0.000 1.239 281 P CA -0.295 62.724 63.100 -0.135 0.000 0.789 281 P CB 0.551 32.184 31.700 -0.112 0.000 0.933 282 F N 1.478 121.436 119.950 0.013 0.000 2.553 282 F HA 0.001 4.528 4.527 -0.000 0.000 0.356 282 F C 1.820 177.618 175.800 -0.002 0.000 1.142 282 F CA 0.464 58.491 58.000 0.045 0.000 1.322 282 F CB -0.319 38.659 39.000 -0.038 0.000 1.126 282 F HN 0.300 nan 8.300 nan 0.000 0.599 283 D N 0.075 120.670 120.400 0.326 0.000 2.269 283 D HA -0.143 4.497 4.640 0.000 0.000 0.208 283 D C 2.105 178.508 176.300 0.173 0.000 0.963 283 D CA 1.152 55.278 54.000 0.211 0.000 0.864 283 D CB -0.259 40.665 40.800 0.207 0.000 0.936 283 D HN 0.620 nan 8.370 nan 0.000 0.505 284 H N -0.716 118.431 119.070 0.127 0.000 2.535 284 H HA 0.148 4.704 4.556 0.000 0.000 0.273 284 H C 1.037 176.426 175.328 0.101 0.000 0.983 284 H CA 1.199 57.286 56.048 0.065 0.000 1.238 284 H CB 0.106 29.845 29.762 -0.038 0.000 1.412 284 H HN 0.089 nan 8.280 nan 0.000 0.562 285 S N 0.391 115.903 115.700 -0.314 0.000 2.701 285 S HA 0.156 4.626 4.470 0.000 0.000 0.242 285 S C 0.630 175.230 174.600 -0.001 0.000 1.025 285 S CA -0.910 57.242 58.200 -0.079 0.000 1.016 285 S CB 0.122 63.225 63.200 -0.162 0.000 0.977 285 S HN 0.471 nan 8.310 nan 0.000 0.546 286 R N 1.114 121.594 120.500 -0.033 0.000 2.537 286 R HA 0.510 4.850 4.340 0.000 0.000 0.280 286 R C -0.448 175.769 176.300 -0.139 0.000 1.058 286 R CA -0.551 55.489 56.100 -0.100 0.000 1.057 286 R CB 0.082 30.355 30.300 -0.046 0.000 0.973 286 R HN 0.031 nan 8.270 nan 0.000 0.438 287 V N 5.174 124.874 119.914 -0.358 0.000 2.655 287 V HA 0.074 4.194 4.120 0.000 0.000 0.300 287 V C 0.694 176.700 176.094 -0.146 0.000 1.044 287 V CA 0.079 62.128 62.300 -0.417 0.000 1.095 287 V CB 0.352 31.857 31.823 -0.529 0.000 0.952 287 V HN 0.652 nan 8.190 nan 0.000 0.485 288 I N 5.660 126.228 120.570 -0.002 0.000 2.355 288 I HA 0.317 4.487 4.170 0.000 0.000 0.288 288 I C -0.127 176.014 176.117 0.040 0.000 0.999 288 I CA -0.530 60.790 61.300 0.034 0.000 1.163 288 I CB 1.356 39.406 38.000 0.083 0.000 1.316 288 I HN 0.407 nan 8.210 nan 0.000 0.454 289 L N 7.090 128.331 121.223 0.029 0.000 2.562 289 L HA 0.073 4.413 4.340 0.000 0.000 0.271 289 L C 0.640 177.558 176.870 0.079 0.000 1.167 289 L CA 0.189 55.060 54.840 0.052 0.000 0.917 289 L CB -0.169 41.926 42.059 0.060 0.000 1.187 289 L HN 0.614 nan 8.230 nan 0.000 0.482 290 Q N 1.977 121.832 119.800 0.092 0.000 2.471 290 Q HA 0.286 4.626 4.340 0.000 0.000 0.223 290 Q C 0.886 176.949 176.000 0.106 0.000 1.045 290 Q CA 0.206 56.067 55.803 0.096 0.000 0.956 290 Q CB 0.636 29.434 28.738 0.100 0.000 1.249 290 Q HN 0.811 nan 8.270 nan 0.000 0.549 291 G N 1.616 110.472 108.800 0.092 0.000 2.363 291 G HA2 -0.252 3.708 3.960 0.000 0.000 0.286 291 G HA3 -0.252 3.708 3.960 0.000 0.000 0.286 291 G C -0.539 174.409 174.900 0.079 0.000 0.975 291 G CA 0.059 45.211 45.100 0.086 0.000 1.309 291 G HN 0.214 nan 8.290 nan 0.000 0.491 292 R N 0.024 120.566 120.500 0.069 0.000 2.837 292 R HA 0.360 4.700 4.340 0.000 0.000 0.271 292 R C -0.627 175.704 176.300 0.052 0.000 0.993 292 R CA -1.141 54.998 56.100 0.065 0.000 0.931 292 R CB 1.150 31.494 30.300 0.073 0.000 1.206 292 R HN 0.361 nan 8.270 nan 0.000 0.474 293 D N 1.017 121.446 120.400 0.048 0.000 2.348 293 D HA 0.024 4.664 4.640 0.000 0.000 0.259 293 D C 0.064 176.388 176.300 0.039 0.000 1.296 293 D CA 0.320 54.343 54.000 0.038 0.000 0.931 293 D CB 0.772 41.593 40.800 0.034 0.000 1.067 293 D HN 0.319 nan 8.370 nan 0.000 0.503 294 S N 3.383 119.105 115.700 0.037 0.000 2.469 294 S HA -0.104 4.366 4.470 0.000 0.000 0.238 294 S C 1.288 175.907 174.600 0.031 0.000 0.998 294 S CA 0.391 58.613 58.200 0.036 0.000 0.957 294 S CB 0.038 63.258 63.200 0.034 0.000 0.764 294 S HN 0.573 nan 8.310 nan 0.000 0.514 295 N N 1.027 119.744 118.700 0.027 0.000 2.383 295 N HA 0.189 4.929 4.740 0.000 0.000 0.192 295 N C -0.290 175.233 175.510 0.022 0.000 1.141 295 N CA 0.363 53.426 53.050 0.022 0.000 0.851 295 N CB 0.311 38.809 38.487 0.019 0.000 0.976 295 N HN 0.428 nan 8.380 nan 0.000 0.465 296 I N 2.949 123.535 120.570 0.027 0.000 2.382 296 I HA 0.219 4.389 4.170 0.000 0.000 0.285 296 I C -2.199 173.934 176.117 0.027 0.000 1.007 296 I CA -2.118 59.197 61.300 0.026 0.000 1.142 296 I CB 1.860 39.878 38.000 0.030 0.000 1.289 296 I HN -0.320 nan 8.210 nan 0.000 0.453 297 P HA -0.004 nan 4.420 nan 0.000 0.257 297 P C 0.366 177.674 177.300 0.013 0.000 1.189 297 P CA 0.608 63.717 63.100 0.014 0.000 0.780 297 P CB 0.331 32.033 31.700 0.004 0.000 0.772 298 G N 3.378 112.192 108.800 0.024 0.000 2.883 298 G HA2 -0.037 3.923 3.960 0.000 0.000 0.219 298 G HA3 -0.037 3.923 3.960 0.000 0.000 0.219 298 G C 0.309 175.244 174.900 0.059 0.000 0.908 298 G CA 0.046 45.164 45.100 0.031 0.000 0.978 298 G HN 0.845 nan 8.290 nan 0.000 0.365 299 S N -0.363 115.393 115.700 0.094 0.000 2.702 299 S HA 0.171 4.641 4.470 0.000 0.000 0.257 299 S C 0.610 175.278 174.600 0.113 0.000 0.981 299 S CA 0.829 59.087 58.200 0.097 0.000 1.414 299 S CB 0.404 63.645 63.200 0.069 0.000 1.239 299 S HN 1.159 nan 8.310 nan 0.000 0.676 300 D N 0.508 120.985 120.400 0.128 0.000 2.501 300 D HA 0.200 4.840 4.640 0.000 0.000 0.226 300 D C -0.120 176.256 176.300 0.127 0.000 1.198 300 D CA -0.439 53.627 54.000 0.110 0.000 0.830 300 D CB -0.422 40.434 40.800 0.093 0.000 1.014 300 D HN 0.514 nan 8.370 nan 0.000 0.496 301 Y N 0.776 121.093 120.300 0.027 0.000 2.361 301 Y HA 0.588 5.138 4.550 0.000 0.000 0.332 301 Y C -0.967 174.938 175.900 0.009 0.000 1.101 301 Y CA -1.058 57.051 58.100 0.015 0.000 1.137 301 Y CB 1.136 39.603 38.460 0.012 0.000 1.207 301 Y HN 0.028 nan 8.280 nan 0.000 0.463 302 I N 5.612 125.659 120.570 -0.872 0.000 2.743 302 I HA 0.217 4.387 4.170 0.000 0.000 0.292 302 I C -1.564 174.009 176.117 -0.906 0.000 1.343 302 I CA -0.756 60.163 61.300 -0.634 0.000 1.038 302 I CB 1.573 39.411 38.000 -0.270 0.000 1.311 302 I HN 0.682 nan 8.210 nan 0.000 0.426 303 N N 6.263 124.629 118.700 -0.556 0.000 2.549 303 N HA 0.521 5.261 4.740 0.000 0.000 0.267 303 N C -1.080 174.283 175.510 -0.245 0.000 1.182 303 N CA 0.432 53.279 53.050 -0.338 0.000 1.019 303 N CB 0.330 38.773 38.487 -0.074 0.000 1.380 303 N HN 0.689 nan 8.380 nan 0.000 0.505 304 A N 2.960 125.610 122.820 -0.283 0.000 2.594 304 A HA 0.556 4.876 4.320 0.000 0.000 0.296 304 A C -1.409 176.016 177.584 -0.264 0.000 1.056 304 A CA -0.916 50.983 52.037 -0.231 0.000 0.693 304 A CB 0.989 19.855 19.000 -0.224 0.000 1.278 304 A HN 0.574 nan 8.150 nan 0.000 0.408 305 N N -0.415 118.152 118.700 -0.222 0.000 2.262 305 N HA 0.609 5.349 4.740 0.000 0.000 0.295 305 N C -1.624 173.779 175.510 -0.180 0.000 1.161 305 N CA -0.435 52.489 53.050 -0.210 0.000 0.767 305 N CB 0.960 39.387 38.487 -0.100 0.000 1.499 305 N HN 0.573 nan 8.380 nan 0.000 0.476 306 Y N 0.641 120.929 120.300 -0.019 0.000 2.365 306 Y HA 0.441 4.991 4.550 0.000 0.000 0.340 306 Y C -0.163 175.760 175.900 0.039 0.000 1.016 306 Y CA -0.388 57.716 58.100 0.007 0.000 1.196 306 Y CB 0.445 38.901 38.460 -0.007 0.000 1.167 306 Y HN 0.287 nan 8.280 nan 0.000 0.509 307 I N 4.678 125.389 120.570 0.235 0.000 2.406 307 I HA 0.365 4.535 4.170 0.000 0.000 0.290 307 I C -0.516 175.752 176.117 0.252 0.000 0.999 307 I CA -0.657 60.768 61.300 0.209 0.000 1.124 307 I CB 1.483 39.578 38.000 0.158 0.000 1.289 307 I HN 0.495 nan 8.210 nan 0.000 0.441 308 K N 3.406 123.913 120.400 0.180 0.000 2.400 308 K HA 0.389 4.709 4.320 0.000 0.000 0.246 308 K C -0.556 176.119 176.600 0.125 0.000 0.995 308 K CA -0.951 55.419 56.287 0.140 0.000 0.840 308 K CB 2.079 34.618 32.500 0.066 0.000 1.293 308 K HN 0.514 nan 8.250 nan 0.000 0.445 309 N N 1.780 120.542 118.700 0.104 0.000 2.663 309 N HA -0.003 4.738 4.740 0.000 0.000 0.250 309 N C -0.031 175.506 175.510 0.046 0.000 1.129 309 N CA -0.041 53.055 53.050 0.078 0.000 0.995 309 N CB 0.464 38.994 38.487 0.071 0.000 1.324 309 N HN 0.424 nan 8.380 nan 0.000 0.512 310 Q N 2.183 122.010 119.800 0.046 0.000 2.515 310 Q HA 0.037 4.377 4.340 0.000 0.000 0.214 310 Q C 0.940 176.953 176.000 0.021 0.000 0.971 310 Q CA 0.501 56.322 55.803 0.030 0.000 0.952 310 Q CB 0.259 29.017 28.738 0.033 0.000 0.999 310 Q HN 0.735 nan 8.270 nan 0.000 0.524 311 L N 0.149 121.385 121.223 0.022 0.000 2.612 311 L HA 0.099 4.439 4.340 0.000 0.000 0.230 311 L C -0.273 176.603 176.870 0.010 0.000 1.140 311 L CA -0.124 54.726 54.840 0.016 0.000 0.896 311 L CB 0.210 42.280 42.059 0.018 0.000 1.065 311 L HN 0.155 nan 8.230 nan 0.000 0.447 312 L N -0.710 120.519 121.223 0.009 0.000 2.322 312 L HA 0.616 4.956 4.340 0.000 0.000 0.269 312 L C 0.670 177.539 176.870 -0.002 0.000 1.012 312 L CA -0.330 54.512 54.840 0.003 0.000 0.815 312 L CB 1.357 43.417 42.059 0.002 0.000 1.295 312 L HN -0.142 nan 8.230 nan 0.000 0.438 313 G N 0.725 109.522 108.800 -0.006 0.000 2.522 313 G HA2 0.520 4.480 3.960 0.000 0.000 0.304 313 G HA3 0.520 4.480 3.960 0.000 0.000 0.304 313 G C -1.912 172.980 174.900 -0.013 0.000 1.210 313 G CA -0.762 44.332 45.100 -0.009 0.000 0.960 313 G HN 0.557 nan 8.290 nan 0.000 0.497 314 P HA -0.079 nan 4.420 nan 0.000 0.220 314 P C 0.862 178.151 177.300 -0.019 0.000 1.148 314 P CA 1.316 64.405 63.100 -0.019 0.000 0.803 314 P CB 0.173 31.861 31.700 -0.020 0.000 0.782 315 D N -0.371 120.020 120.400 -0.015 0.000 2.317 315 D HA -0.077 4.563 4.640 0.000 0.000 0.211 315 D C 0.482 176.773 176.300 -0.015 0.000 0.966 315 D CA 0.447 54.438 54.000 -0.015 0.000 0.876 315 D CB -0.450 40.343 40.800 -0.012 0.000 0.927 315 D HN 0.266 nan 8.370 nan 0.000 0.519 316 E N 0.228 120.420 120.200 -0.014 0.000 2.319 316 E HA 0.350 4.700 4.350 0.000 0.000 0.268 316 E C -0.532 176.056 176.600 -0.019 0.000 1.050 316 E CA -0.466 55.925 56.400 -0.014 0.000 0.878 316 E CB 0.996 30.690 29.700 -0.010 0.000 1.066 316 E HN 0.149 nan 8.360 nan 0.000 0.406 317 N N 0.022 118.710 118.700 -0.021 0.000 2.370 317 N HA 0.665 5.405 4.740 0.000 0.000 0.303 317 N C -1.369 174.122 175.510 -0.033 0.000 1.103 317 N CA -0.471 52.561 53.050 -0.029 0.000 0.848 317 N CB 1.686 40.156 38.487 -0.030 0.000 1.235 317 N HN 0.487 nan 8.380 nan 0.000 0.496 318 A N 1.225 124.016 122.820 -0.049 0.000 2.571 318 A HA 0.199 4.519 4.320 0.000 0.000 0.296 318 A C -1.267 176.251 177.584 -0.109 0.000 1.005 318 A CA -0.873 51.130 52.037 -0.058 0.000 0.682 318 A CB 0.672 19.655 19.000 -0.029 0.000 1.292 318 A HN 0.531 nan 8.150 nan 0.000 0.420 319 K N 0.624 120.933 120.400 -0.150 0.000 2.397 319 K HA 0.437 4.757 4.320 0.000 0.000 0.265 319 K C 0.508 176.828 176.600 -0.467 0.000 0.982 319 K CA 0.977 57.084 56.287 -0.301 0.000 0.931 319 K CB 0.408 32.704 32.500 -0.341 0.000 0.943 319 K HN 0.937 nan 8.250 nan 0.000 0.501 320 T N -1.005 113.182 114.554 -0.612 0.000 2.906 320 T HA 0.595 4.945 4.350 0.000 0.000 0.295 320 T C -1.148 173.099 174.700 -0.753 0.000 1.075 320 T CA -0.851 60.916 62.100 -0.554 0.000 1.005 320 T CB 0.719 69.465 68.868 -0.203 0.000 1.136 320 T HN 0.432 nan 8.240 nan 0.000 0.498 321 Y N -0.471 119.844 120.300 0.024 0.000 2.638 321 Y HA 0.764 5.314 4.550 0.000 0.000 0.339 321 Y C -0.353 175.576 175.900 0.049 0.000 1.084 321 Y CA -1.785 56.329 58.100 0.023 0.000 1.068 321 Y CB 1.661 40.122 38.460 0.000 0.000 1.294 321 Y HN 0.647 nan 8.280 nan 0.000 0.480 322 I N 1.725 122.408 120.570 0.188 0.000 2.447 322 I HA 0.633 4.803 4.170 0.000 0.000 0.287 322 I C -0.780 175.351 176.117 0.023 0.000 1.023 322 I CA -0.924 60.403 61.300 0.046 0.000 1.083 322 I CB 1.575 39.547 38.000 -0.047 0.000 1.245 322 I HN 0.771 nan 8.210 nan 0.000 0.434 323 A N 4.832 127.645 122.820 -0.011 0.000 2.292 323 A HA 0.771 5.091 4.320 0.000 0.000 0.319 323 A C -0.299 177.256 177.584 -0.049 0.000 1.206 323 A CA -0.322 51.705 52.037 -0.018 0.000 0.835 323 A CB 1.393 20.379 19.000 -0.023 0.000 1.164 323 A HN 0.639 nan 8.150 nan 0.000 0.505 324 S N 1.315 117.004 115.700 -0.017 0.000 2.632 324 S HA 0.562 5.032 4.470 0.000 0.000 0.289 324 S C -0.152 174.456 174.600 0.013 0.000 1.115 324 S CA -0.446 57.733 58.200 -0.035 0.000 0.889 324 S CB 1.215 64.374 63.200 -0.068 0.000 1.116 324 S HN 1.015 nan 8.310 nan 0.000 0.486 325 Q N 1.758 121.545 119.800 -0.021 0.000 2.397 325 Q HA 0.472 4.812 4.340 0.000 0.000 0.193 325 Q C 1.388 177.379 176.000 -0.014 0.000 1.083 325 Q CA -0.027 55.777 55.803 0.001 0.000 1.108 325 Q CB -0.411 28.326 28.738 -0.001 0.000 1.172 325 Q HN 0.781 nan 8.270 nan 0.000 0.617 326 G N -0.114 108.667 108.800 -0.031 0.000 2.941 326 G HA2 -0.210 3.750 3.960 0.000 0.000 0.206 326 G HA3 -0.210 3.750 3.960 0.000 0.000 0.206 326 G C -0.062 174.765 174.900 -0.122 0.000 1.403 326 G CA 0.937 45.982 45.100 -0.093 0.000 0.805 326 G HN 0.957 nan 8.290 nan 0.000 0.689 327 C N -1.372 117.858 119.300 -0.115 0.000 3.159 327 C HA 0.202 4.662 4.460 0.000 0.000 0.363 327 C C -0.346 174.598 174.990 -0.076 0.000 1.001 327 C CA -1.257 57.673 59.018 -0.146 0.000 1.398 327 C CB -1.337 26.262 27.740 -0.235 0.000 1.752 327 C HN 0.501 nan 8.230 nan 0.000 0.450 328 L N 4.184 125.371 121.223 -0.059 0.000 2.416 328 L HA 0.422 4.762 4.340 0.000 0.000 0.262 328 L C 1.521 178.398 176.870 0.011 0.000 1.093 328 L CA -0.046 54.775 54.840 -0.032 0.000 0.801 328 L CB 0.851 42.888 42.059 -0.037 0.000 1.191 328 L HN 0.782 nan 8.230 nan 0.000 0.459 329 E N 0.833 121.042 120.200 0.015 0.000 2.204 329 E HA -0.177 4.173 4.350 0.000 0.000 0.195 329 E C 1.782 178.418 176.600 0.060 0.000 0.990 329 E CA 1.371 57.797 56.400 0.044 0.000 0.821 329 E CB 0.200 29.913 29.700 0.022 0.000 0.750 329 E HN 0.765 nan 8.360 nan 0.000 0.477 330 A N -0.174 122.669 122.820 0.039 0.000 2.067 330 A HA -0.067 4.253 4.320 0.000 0.000 0.217 330 A C 2.101 179.729 177.584 0.074 0.000 1.156 330 A CA 1.474 53.541 52.037 0.050 0.000 0.683 330 A CB -0.227 18.791 19.000 0.030 0.000 0.808 330 A HN 0.368 nan 8.150 nan 0.000 0.455 331 T N -4.414 110.182 114.554 0.069 0.000 3.044 331 T HA 0.195 4.545 4.350 0.000 0.000 0.260 331 T C 1.366 176.137 174.700 0.119 0.000 1.019 331 T CA 0.626 62.775 62.100 0.083 0.000 0.921 331 T CB 0.093 68.986 68.868 0.041 0.000 1.053 331 T HN -0.049 nan 8.240 nan 0.000 0.533 332 V N 3.198 123.203 119.914 0.152 0.000 2.324 332 V HA -0.276 3.844 4.120 0.000 0.000 0.250 332 V C 2.430 178.753 176.094 0.382 0.000 1.060 332 V CA 2.357 64.806 62.300 0.249 0.000 1.042 332 V CB -0.759 31.276 31.823 0.354 0.000 0.650 332 V HN 0.675 nan 8.190 nan 0.000 0.450 333 N N -0.245 118.681 118.700 0.377 0.000 2.300 333 N HA -0.133 4.607 4.740 0.000 0.000 0.179 333 N C 1.320 177.020 175.510 0.317 0.000 1.016 333 N CA 1.164 54.471 53.050 0.429 0.000 0.876 333 N CB -0.147 38.543 38.487 0.338 0.000 0.979 333 N HN 0.517 nan 8.380 nan 0.000 0.432 334 D N 1.087 121.618 120.400 0.218 0.000 2.178 334 D HA -0.151 4.489 4.640 0.000 0.000 0.201 334 D C 1.480 177.845 176.300 0.108 0.000 0.980 334 D CA 0.611 54.703 54.000 0.153 0.000 0.842 334 D CB -0.517 40.351 40.800 0.114 0.000 0.948 334 D HN 0.264 nan 8.370 nan 0.000 0.472 335 F N -0.069 119.822 119.950 -0.099 0.000 2.069 335 F HA -0.205 4.322 4.527 0.000 0.000 0.298 335 F C 1.964 177.578 175.800 -0.310 0.000 1.113 335 F CA 1.279 59.096 58.000 -0.306 0.000 1.214 335 F CB -0.233 38.442 39.000 -0.542 0.000 0.978 335 F HN -0.068 nan 8.300 nan 0.000 0.474 336 W N 0.515 121.647 121.300 -0.280 0.000 2.364 336 W HA -0.224 4.436 4.660 0.000 0.000 0.281 336 W C 2.528 178.811 176.519 -0.393 0.000 1.219 336 W CA 1.031 58.139 57.345 -0.396 0.000 1.220 336 W CB -0.380 28.959 29.460 -0.202 0.000 1.127 336 W HN 0.194 nan 8.180 nan 0.000 0.556 337 Q N 0.504 120.318 119.800 0.023 0.000 2.123 337 Q HA -0.186 4.154 4.340 0.000 0.000 0.199 337 Q C 2.096 178.094 176.000 -0.003 0.000 0.966 337 Q CA 1.952 57.793 55.803 0.065 0.000 0.845 337 Q CB -0.670 28.188 28.738 0.199 0.000 0.907 337 Q HN 0.390 nan 8.270 nan 0.000 0.439 338 M N -0.566 118.972 119.600 -0.104 0.000 2.067 338 M HA -0.167 4.313 4.480 0.000 0.000 0.260 338 M C 1.925 178.119 176.300 -0.176 0.000 1.069 338 M CA 2.023 57.238 55.300 -0.141 0.000 1.117 338 M CB -0.303 32.174 32.600 -0.205 0.000 1.334 338 M HN 0.299 nan 8.290 nan 0.000 0.407 339 A N 0.569 123.196 122.820 -0.321 0.000 1.865 339 A HA -0.268 4.052 4.320 0.000 0.000 0.217 339 A C 2.107 179.643 177.584 -0.080 0.000 1.191 339 A CA 1.790 53.676 52.037 -0.251 0.000 0.623 339 A CB -1.809 16.977 19.000 -0.358 0.000 0.826 339 A HN 0.907 nan 8.150 nan 0.000 0.444 340 W N 1.379 122.545 121.300 -0.223 0.000 2.333 340 W HA -0.286 4.374 4.660 0.000 0.000 0.316 340 W C 2.603 179.081 176.519 -0.068 0.000 1.215 340 W CA 2.421 59.655 57.345 -0.184 0.000 1.278 340 W CB -0.327 28.873 29.460 -0.433 0.000 1.154 340 W HN 0.738 nan 8.180 nan 0.000 0.486 341 Q N -0.420 119.392 119.800 0.019 0.000 2.226 341 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 341 Q C 1.285 177.222 176.000 -0.105 0.000 0.975 341 Q CA 1.481 57.269 55.803 -0.025 0.000 0.866 341 Q CB -0.682 28.106 28.738 0.083 0.000 0.915 341 Q HN 0.191 nan 8.270 nan 0.000 0.440 342 E N 1.184 121.322 120.200 -0.104 0.000 2.489 342 E HA -0.047 4.303 4.350 0.000 0.000 0.193 342 E C 0.087 176.599 176.600 -0.146 0.000 1.057 342 E CA 0.165 56.517 56.400 -0.080 0.000 0.866 342 E CB -0.284 29.401 29.700 -0.026 0.000 0.916 342 E HN 0.586 nan 8.360 nan 0.000 0.500 343 N N 1.042 119.587 118.700 -0.259 0.000 2.741 343 N HA -0.162 4.578 4.740 0.000 0.000 0.250 343 N C -0.933 174.464 175.510 -0.189 0.000 1.115 343 N CA 0.109 52.978 53.050 -0.301 0.000 0.724 343 N CB -0.671 37.670 38.487 -0.242 0.000 1.090 343 N HN -0.076 nan 8.380 nan 0.000 0.558 344 S N 0.331 115.943 115.700 -0.147 0.000 2.516 344 S HA 0.172 4.642 4.470 0.000 0.000 0.282 344 S C 1.220 175.785 174.600 -0.058 0.000 1.286 344 S CA -0.278 57.867 58.200 -0.091 0.000 1.066 344 S CB 1.251 64.398 63.200 -0.090 0.000 0.884 344 S HN 0.249 nan 8.310 nan 0.000 0.491 345 R N 1.690 122.163 120.500 -0.045 0.000 2.335 345 R HA 0.264 4.604 4.340 0.000 0.000 0.210 345 R C -0.343 175.988 176.300 0.050 0.000 0.892 345 R CA 0.245 56.331 56.100 -0.023 0.000 1.048 345 R CB 0.047 30.294 30.300 -0.089 0.000 1.067 345 R HN 0.418 nan 8.270 nan 0.000 0.524 346 V N 2.136 122.091 119.914 0.067 0.000 2.638 346 V HA 0.480 4.600 4.120 0.000 0.000 0.306 346 V C -0.262 175.918 176.094 0.144 0.000 1.052 346 V CA -0.766 61.629 62.300 0.157 0.000 0.885 346 V CB 2.815 34.714 31.823 0.126 0.000 0.999 346 V HN -0.051 nan 8.190 nan 0.000 0.424 347 I N 4.460 125.161 120.570 0.217 0.000 2.433 347 I HA 0.573 4.743 4.170 0.000 0.000 0.292 347 I C -0.887 175.312 176.117 0.137 0.000 1.001 347 I CA -0.928 60.480 61.300 0.180 0.000 1.119 347 I CB 2.222 40.406 38.000 0.306 0.000 1.289 347 I HN 0.260 nan 8.210 nan 0.000 0.438 348 V N 6.776 126.770 119.914 0.133 0.000 2.407 348 V HA 0.396 4.516 4.120 0.000 0.000 0.291 348 V C -0.232 176.050 176.094 0.313 0.000 1.018 348 V CA -0.478 61.925 62.300 0.173 0.000 0.842 348 V CB 1.717 33.596 31.823 0.094 0.000 0.996 348 V HN 0.709 nan 8.190 nan 0.000 0.426 349 M N 4.635 124.411 119.600 0.294 0.000 2.149 349 M HA 0.366 4.846 4.480 0.000 0.000 0.342 349 M C 0.697 177.112 176.300 0.191 0.000 1.068 349 M CA -0.283 55.163 55.300 0.243 0.000 0.991 349 M CB 1.682 34.398 32.600 0.192 0.000 1.596 349 M HN 0.756 nan 8.290 nan 0.000 0.439 350 T N 0.103 114.684 114.554 0.045 0.000 3.251 350 T HA 0.270 4.620 4.350 0.000 0.000 0.259 350 T C 0.128 174.759 174.700 -0.116 0.000 0.998 350 T CA -0.259 61.807 62.100 -0.057 0.000 0.905 350 T CB -0.245 68.470 68.868 -0.256 0.000 1.067 350 T HN 0.694 nan 8.240 nan 0.000 0.569 351 T N 0.264 114.799 114.554 -0.031 0.000 2.802 351 T HA 0.469 4.819 4.350 0.000 0.000 0.311 351 T C -1.297 173.432 174.700 0.049 0.000 1.405 351 T CA -0.904 61.185 62.100 -0.019 0.000 1.016 351 T CB 1.703 70.524 68.868 -0.079 0.000 1.352 351 T HN 0.283 nan 8.240 nan 0.000 0.498 352 R N 1.238 121.774 120.500 0.060 0.000 2.560 352 R HA 0.345 4.685 4.340 0.000 0.000 0.270 352 R C 1.016 177.365 176.300 0.083 0.000 1.074 352 R CA -0.433 55.719 56.100 0.085 0.000 1.140 352 R CB 0.541 30.884 30.300 0.071 0.000 1.073 352 R HN 0.700 nan 8.270 nan 0.000 0.527 353 E N 0.220 120.487 120.200 0.111 0.000 2.097 353 E HA -0.169 4.181 4.350 0.000 0.000 0.196 353 E C 0.511 177.141 176.600 0.049 0.000 1.000 353 E CA 1.432 57.882 56.400 0.083 0.000 0.804 353 E CB 0.019 29.763 29.700 0.072 0.000 0.740 353 E HN 0.368 nan 8.360 nan 0.000 0.454 354 V N -1.926 118.018 119.914 0.050 0.000 2.686 354 V HA 0.533 4.654 4.120 0.000 0.000 0.306 354 V C -1.221 174.901 176.094 0.047 0.000 1.065 354 V CA -0.863 61.463 62.300 0.043 0.000 0.894 354 V CB 2.235 34.079 31.823 0.035 0.000 1.004 354 V HN -0.012 nan 8.190 nan 0.000 0.424 355 E N 3.496 123.726 120.200 0.050 0.000 2.256 355 E HA 0.518 4.868 4.350 0.000 0.000 0.268 355 E C -0.851 175.785 176.600 0.060 0.000 0.877 355 E CA -0.954 55.478 56.400 0.054 0.000 0.757 355 E CB 1.857 31.588 29.700 0.052 0.000 1.183 355 E HN 0.704 nan 8.360 nan 0.000 0.418 356 K N 1.299 121.734 120.400 0.058 0.000 3.016 356 K HA -0.307 4.013 4.320 0.000 0.000 0.262 356 K C 0.680 177.315 176.600 0.057 0.000 1.043 356 K CA 1.125 57.447 56.287 0.059 0.000 0.761 356 K CB -1.538 31.009 32.500 0.079 0.000 1.230 356 K HN 1.143 nan 8.250 nan 0.000 0.485 357 G N 0.188 109.018 108.800 0.050 0.000 2.345 357 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 357 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 357 G C -0.012 174.919 174.900 0.053 0.000 1.058 357 G CA 0.244 45.373 45.100 0.047 0.000 0.632 357 G HN 0.482 nan 8.290 nan 0.000 0.508 358 R N 1.323 121.864 120.500 0.068 0.000 2.357 358 R HA 0.514 4.854 4.340 0.000 0.000 0.296 358 R C -0.377 175.964 176.300 0.069 0.000 1.052 358 R CA -0.689 55.458 56.100 0.078 0.000 0.988 358 R CB 0.597 30.967 30.300 0.117 0.000 1.025 358 R HN 0.237 nan 8.270 nan 0.000 0.469 359 N N 2.099 120.831 118.700 0.054 0.000 2.479 359 N HA 0.015 4.755 4.740 0.000 0.000 0.257 359 N C 0.188 175.730 175.510 0.053 0.000 1.232 359 N CA -0.034 53.037 53.050 0.036 0.000 0.920 359 N CB 0.975 39.466 38.487 0.006 0.000 1.105 359 N HN 0.548 nan 8.380 nan 0.000 0.444 360 K N -0.055 120.368 120.400 0.038 0.000 2.511 360 K HA 0.156 4.476 4.320 0.000 0.000 0.209 360 K C -0.158 176.443 176.600 0.002 0.000 1.301 360 K CA 0.120 56.431 56.287 0.040 0.000 0.967 360 K CB 0.326 32.842 32.500 0.027 0.000 1.109 360 K HN 0.572 nan 8.250 nan 0.000 0.561 361 C N 1.543 120.843 119.300 -0.001 0.000 3.181 361 C HA 0.205 4.665 4.460 0.000 0.000 0.414 361 C C -0.557 174.443 174.990 0.017 0.000 1.016 361 C CA -1.101 57.911 59.018 -0.009 0.000 1.287 361 C CB -0.374 27.347 27.740 -0.032 0.000 1.665 361 C HN 0.195 nan 8.230 nan 0.000 0.549 362 V N 4.144 124.058 119.914 0.001 0.000 3.096 362 V HA 0.598 4.718 4.120 0.000 0.000 0.306 362 V C -2.247 173.817 176.094 -0.050 0.000 1.088 362 V CA -0.603 61.683 62.300 -0.024 0.000 1.129 362 V CB 0.141 31.956 31.823 -0.013 0.000 1.014 362 V HN 0.763 nan 8.190 nan 0.000 0.486 363 P HA 0.349 nan 4.420 nan 0.000 0.274 363 P C -1.020 176.030 177.300 -0.417 0.000 1.237 363 P CA 0.175 62.773 63.100 -0.836 0.000 0.793 363 P CB 0.131 31.243 31.700 -0.981 0.000 0.977 364 Y N -1.107 118.867 120.300 -0.543 0.000 2.777 364 Y HA 0.512 5.062 4.550 0.000 0.000 0.248 364 Y C -1.277 174.787 175.900 0.274 0.000 1.127 364 Y CA -1.183 56.962 58.100 0.075 0.000 1.149 364 Y CB -0.594 37.985 38.460 0.199 0.000 1.230 364 Y HN 0.321 nan 8.280 nan 0.000 0.586 365 W N 0.313 121.688 121.300 0.125 0.000 3.127 365 W HA 0.903 5.563 4.660 0.000 0.000 0.330 365 W C -3.181 173.431 176.519 0.155 0.000 1.187 365 W CA -2.819 54.593 57.345 0.111 0.000 1.198 365 W CB 0.535 29.913 29.460 -0.136 0.000 1.408 365 W HN -0.178 nan 8.180 nan 0.000 0.529 366 P HA 0.188 nan 4.420 nan 0.000 0.276 366 P C -0.614 176.848 177.300 0.269 0.000 1.261 366 P CA -0.192 63.049 63.100 0.236 0.000 0.800 366 P CB 1.459 33.276 31.700 0.195 0.000 1.066 367 E N 0.079 120.379 120.200 0.167 0.000 2.345 367 E HA 0.178 4.528 4.350 0.000 0.000 0.259 367 E C -0.541 176.125 176.600 0.110 0.000 1.117 367 E CA -0.642 55.853 56.400 0.159 0.000 0.913 367 E CB 0.237 29.995 29.700 0.097 0.000 1.057 367 E HN 0.162 nan 8.360 nan 0.000 0.432 368 V N 3.262 123.222 119.914 0.076 0.000 2.644 368 V HA 0.146 4.266 4.120 0.000 0.000 0.303 368 V C 1.620 177.733 176.094 0.032 0.000 1.058 368 V CA 1.463 63.783 62.300 0.033 0.000 1.228 368 V CB -0.748 31.072 31.823 -0.004 0.000 0.861 368 V HN 0.950 nan 8.190 nan 0.000 0.484 369 G N 3.566 112.385 108.800 0.033 0.000 2.299 369 G HA2 -0.228 3.733 3.960 0.000 0.000 0.237 369 G HA3 -0.228 3.733 3.960 0.000 0.000 0.237 369 G C 0.187 175.108 174.900 0.035 0.000 1.027 369 G CA 0.174 45.292 45.100 0.029 0.000 0.619 369 G HN 0.530 nan 8.290 nan 0.000 0.513 370 M N 0.376 120.004 119.600 0.047 0.000 2.198 370 M HA 0.607 5.087 4.480 0.000 0.000 0.315 370 M C 0.515 176.847 176.300 0.054 0.000 1.134 370 M CA -0.210 55.118 55.300 0.046 0.000 1.171 370 M CB 0.784 33.417 32.600 0.054 0.000 1.413 370 M HN 0.529 nan 8.290 nan 0.000 0.467 371 Q N 1.297 121.120 119.800 0.039 0.000 2.337 371 Q HA 0.514 4.855 4.340 0.000 0.000 0.260 371 Q C -1.668 174.343 176.000 0.019 0.000 0.982 371 Q CA -0.219 55.605 55.803 0.036 0.000 0.734 371 Q CB 1.358 30.105 28.738 0.015 0.000 1.272 371 Q HN 0.639 nan 8.270 nan 0.000 0.461 372 R N 1.696 122.227 120.500 0.053 0.000 2.828 372 R HA 0.955 5.295 4.340 0.000 0.000 0.264 372 R C -0.999 175.266 176.300 -0.058 0.000 1.022 372 R CA -0.742 55.331 56.100 -0.045 0.000 1.021 372 R CB 2.062 32.299 30.300 -0.105 0.000 1.163 372 R HN 0.729 nan 8.270 nan 0.000 0.494 373 A N 1.694 124.367 122.820 -0.245 0.000 2.342 373 A HA 0.570 4.890 4.320 0.000 0.000 0.323 373 A C -1.598 175.795 177.584 -0.318 0.000 1.125 373 A CA -0.489 51.461 52.037 -0.145 0.000 0.785 373 A CB 0.711 19.645 19.000 -0.110 0.000 1.221 373 A HN 0.673 nan 8.150 nan 0.000 0.463 374 Y N 2.016 122.306 120.300 -0.017 0.000 2.749 374 Y HA 0.516 5.066 4.550 0.000 0.000 0.343 374 Y C 1.088 177.065 175.900 0.128 0.000 1.015 374 Y CA 0.100 58.254 58.100 0.089 0.000 1.270 374 Y CB 1.063 39.625 38.460 0.170 0.000 1.097 374 Y HN 1.508 nan 8.280 nan 0.000 0.571 375 G N 3.124 112.018 108.800 0.156 0.000 2.539 375 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 375 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 375 G C -1.972 172.901 174.900 -0.044 0.000 1.233 375 G CA -0.387 44.770 45.100 0.095 0.000 0.936 375 G HN 0.436 nan 8.290 nan 0.000 0.571 376 P HA 0.258 nan 4.420 nan 0.000 0.271 376 P C -0.953 175.788 177.300 -0.933 0.000 1.535 376 P CA 0.753 63.534 63.100 -0.532 0.000 0.820 376 P CB -0.542 30.793 31.700 -0.608 0.000 1.606 377 Y N -1.909 118.310 120.300 -0.135 0.000 2.534 377 Y HA 0.444 4.994 4.550 0.000 0.000 0.345 377 Y C 0.171 175.960 175.900 -0.184 0.000 1.031 377 Y CA -0.997 56.962 58.100 -0.235 0.000 1.022 377 Y CB 1.800 40.096 38.460 -0.274 0.000 1.292 377 Y HN -0.269 nan 8.280 nan 0.000 0.459 378 S N 1.627 117.290 115.700 -0.062 0.000 2.478 378 S HA 0.723 5.193 4.470 0.000 0.000 0.312 378 S C -1.693 172.830 174.600 -0.129 0.000 1.094 378 S CA -0.602 57.559 58.200 -0.065 0.000 1.081 378 S CB 1.008 64.167 63.200 -0.068 0.000 1.007 378 S HN 0.593 nan 8.310 nan 0.000 0.475 379 V N 5.162 125.003 119.914 -0.122 0.000 2.540 379 V HA 0.793 4.913 4.120 0.000 0.000 0.302 379 V C -0.773 175.313 176.094 -0.012 0.000 1.035 379 V CA -0.020 62.164 62.300 -0.194 0.000 0.873 379 V CB 1.970 33.447 31.823 -0.575 0.000 0.992 379 V HN 0.897 nan 8.190 nan 0.000 0.428 380 T N 5.650 120.212 114.554 0.013 0.000 2.841 380 T HA 0.352 4.702 4.350 0.000 0.000 0.283 380 T C -0.173 174.575 174.700 0.080 0.000 1.000 380 T CA -0.313 61.821 62.100 0.056 0.000 0.977 380 T CB 0.952 69.846 68.868 0.044 0.000 0.979 380 T HN 0.807 nan 8.240 nan 0.000 0.446 381 N N 1.944 120.700 118.700 0.093 0.000 2.663 381 N HA 0.108 4.848 4.740 0.000 0.000 0.250 381 N C 0.636 176.179 175.510 0.055 0.000 1.129 381 N CA -0.560 52.540 53.050 0.084 0.000 0.995 381 N CB -0.014 38.538 38.487 0.107 0.000 1.324 381 N HN 0.572 nan 8.380 nan 0.000 0.512 382 C N 2.631 121.969 119.300 0.064 0.000 2.525 382 C HA 0.259 4.719 4.460 0.000 0.000 0.279 382 C C 1.196 176.207 174.990 0.035 0.000 1.437 382 C CA -0.134 58.919 59.018 0.059 0.000 1.704 382 C CB -1.935 25.860 27.740 0.091 0.000 1.672 382 C HN 0.820 nan 8.230 nan 0.000 0.582 383 G N -0.101 108.694 108.800 -0.007 0.000 2.358 383 G HA2 0.361 4.321 3.960 0.000 0.000 0.303 383 G HA3 0.361 4.321 3.960 0.000 0.000 0.303 383 G C -1.915 172.877 174.900 -0.180 0.000 1.537 383 G CA -0.680 44.370 45.100 -0.085 0.000 0.928 383 G HN 0.271 nan 8.290 nan 0.000 0.656 384 E N 0.537 120.512 120.200 -0.375 0.000 2.275 384 E HA 0.446 4.796 4.350 0.000 0.000 0.270 384 E C -1.306 174.897 176.600 -0.661 0.000 0.882 384 E CA -0.916 55.260 56.400 -0.373 0.000 0.758 384 E CB 2.179 31.746 29.700 -0.221 0.000 1.195 384 E HN 0.540 nan 8.360 nan 0.000 0.419 385 H N 1.639 120.609 119.070 -0.165 0.000 2.589 385 H HA 0.341 4.897 4.556 0.000 0.000 0.351 385 H C -0.990 174.242 175.328 -0.159 0.000 1.074 385 H CA -0.640 55.316 56.048 -0.154 0.000 1.203 385 H CB 1.959 31.611 29.762 -0.182 0.000 1.558 385 H HN 0.443 nan 8.280 nan 0.000 0.522 386 D N 1.497 121.850 120.400 -0.078 0.000 2.252 386 D HA 0.370 5.011 4.640 0.000 0.000 0.245 386 D C -0.117 176.062 176.300 -0.201 0.000 1.009 386 D CA -0.245 53.666 54.000 -0.147 0.000 0.870 386 D CB 2.726 43.452 40.800 -0.123 0.000 1.251 386 D HN 0.409 nan 8.370 nan 0.000 0.460 387 T N -0.579 113.774 114.554 -0.335 0.000 2.888 387 T HA 0.252 4.602 4.350 0.000 0.000 0.288 387 T C 1.570 176.121 174.700 -0.248 0.000 1.063 387 T CA -0.510 61.377 62.100 -0.354 0.000 1.010 387 T CB 1.655 70.083 68.868 -0.733 0.000 1.214 387 T HN 0.405 nan 8.240 nan 0.000 0.533 388 T N -0.322 114.135 114.554 -0.160 0.000 2.821 388 T HA -0.086 4.264 4.350 0.000 0.000 0.267 388 T C 1.303 175.918 174.700 -0.141 0.000 1.046 388 T CA 0.954 62.987 62.100 -0.112 0.000 1.139 388 T CB -0.096 68.735 68.868 -0.060 0.000 0.871 388 T HN 0.514 nan 8.240 nan 0.000 0.454 389 E N 0.916 121.025 120.200 -0.151 0.000 2.250 389 E HA 0.173 4.523 4.350 0.000 0.000 0.192 389 E C 0.436 176.830 176.600 -0.343 0.000 0.986 389 E CA 0.523 56.782 56.400 -0.234 0.000 0.849 389 E CB -0.097 29.582 29.700 -0.035 0.000 0.797 389 E HN 0.880 nan 8.360 nan 0.000 0.482 390 Y N -1.486 118.666 120.300 -0.247 0.000 2.725 390 Y HA 0.617 5.167 4.550 0.000 0.000 0.333 390 Y C -0.946 174.954 175.900 -0.001 0.000 1.242 390 Y CA -1.624 56.377 58.100 -0.164 0.000 1.059 390 Y CB 1.017 39.428 38.460 -0.083 0.000 1.306 390 Y HN -0.296 nan 8.280 nan 0.000 0.454 391 K N 2.068 122.574 120.400 0.177 0.000 2.318 391 K HA 0.654 4.974 4.320 0.000 0.000 0.249 391 K C -2.078 174.623 176.600 0.167 0.000 0.942 391 K CA -0.954 55.372 56.287 0.065 0.000 0.808 391 K CB 2.069 34.566 32.500 -0.004 0.000 1.189 391 K HN 0.900 nan 8.250 nan 0.000 0.428 392 L N 4.816 126.042 121.223 0.005 0.000 2.349 392 L HA 0.505 4.845 4.340 0.000 0.000 0.278 392 L C -1.304 175.439 176.870 -0.212 0.000 0.996 392 L CA -0.587 54.132 54.840 -0.202 0.000 0.825 392 L CB 1.389 43.234 42.059 -0.356 0.000 1.243 392 L HN 0.767 nan 8.230 nan 0.000 0.412 393 R N 2.888 123.258 120.500 -0.216 0.000 2.265 393 R HA 0.316 4.656 4.340 0.000 0.000 0.328 393 R C -0.134 176.074 176.300 -0.154 0.000 0.969 393 R CA -0.487 55.506 56.100 -0.178 0.000 0.832 393 R CB 1.374 31.529 30.300 -0.242 0.000 1.139 393 R HN 0.671 nan 8.270 nan 0.000 0.457 394 T N 1.825 116.282 114.554 -0.162 0.000 2.782 394 T HA 0.272 4.623 4.350 0.000 0.000 0.298 394 T C 0.220 175.010 174.700 0.150 0.000 0.944 394 T CA -0.726 61.329 62.100 -0.076 0.000 1.001 394 T CB 0.140 68.953 68.868 -0.092 0.000 0.932 394 T HN 0.061 nan 8.240 nan 0.000 0.524 395 L N 2.616 123.997 121.223 0.263 0.000 2.375 395 L HA 0.534 4.874 4.340 0.000 0.000 0.268 395 L C 0.379 177.386 176.870 0.229 0.000 1.058 395 L CA -0.245 54.728 54.840 0.222 0.000 0.803 395 L CB 1.399 43.615 42.059 0.261 0.000 1.212 395 L HN 0.701 nan 8.230 nan 0.000 0.451 396 Q N 0.612 120.502 119.800 0.149 0.000 2.304 396 Q HA 0.727 5.067 4.340 0.000 0.000 0.270 396 Q C -1.703 174.337 176.000 0.066 0.000 1.035 396 Q CA -0.471 55.407 55.803 0.126 0.000 0.781 396 Q CB 2.580 31.382 28.738 0.107 0.000 1.261 396 Q HN 0.425 nan 8.270 nan 0.000 0.444 397 V N 0.960 120.927 119.914 0.089 0.000 2.876 397 V HA 0.797 4.917 4.120 0.000 0.000 0.312 397 V C -0.692 175.416 176.094 0.024 0.000 1.085 397 V CA -0.680 61.622 62.300 0.003 0.000 0.945 397 V CB 2.150 33.962 31.823 -0.018 0.000 1.017 397 V HN 0.687 nan 8.190 nan 0.000 0.428 398 S N 2.695 118.314 115.700 -0.134 0.000 2.543 398 S HA 0.610 5.080 4.470 0.000 0.000 0.274 398 S C -3.168 171.247 174.600 -0.308 0.000 1.149 398 S CA -0.858 57.209 58.200 -0.221 0.000 0.866 398 S CB 2.724 65.888 63.200 -0.060 0.000 1.111 398 S HN 0.607 nan 8.310 nan 0.000 0.457 399 P HA 0.224 nan 4.420 nan 0.000 0.276 399 P C 1.016 178.151 177.300 -0.275 0.000 1.235 399 P CA -0.317 62.514 63.100 -0.448 0.000 0.772 399 P CB 0.482 31.889 31.700 -0.488 0.000 0.871 400 L N 2.524 123.587 121.223 -0.267 0.000 2.051 400 L HA -0.214 4.127 4.340 0.000 0.000 0.214 400 L C 1.875 178.662 176.870 -0.138 0.000 1.076 400 L CA 1.992 56.729 54.840 -0.172 0.000 0.758 400 L CB -0.988 40.972 42.059 -0.164 0.000 0.890 400 L HN 0.467 nan 8.230 nan 0.000 0.433 401 D N -1.000 119.305 120.400 -0.159 0.000 2.368 401 D HA -0.152 4.488 4.640 0.000 0.000 0.250 401 D C 0.240 176.493 176.300 -0.078 0.000 1.142 401 D CA 0.460 54.395 54.000 -0.109 0.000 0.925 401 D CB -0.451 40.282 40.800 -0.112 0.000 0.896 401 D HN 0.336 nan 8.370 nan 0.000 0.525 402 N N -0.640 118.012 118.700 -0.080 0.000 3.565 402 N HA 0.067 4.808 4.740 0.000 0.000 0.139 402 N C 0.718 176.205 175.510 -0.039 0.000 1.179 402 N CA 0.111 53.136 53.050 -0.043 0.000 1.876 402 N CB -0.073 38.403 38.487 -0.019 0.000 1.640 402 N HN -0.004 nan 8.380 nan 0.000 0.702 403 G N -0.105 108.670 108.800 -0.041 0.000 2.894 403 G HA2 -0.124 3.836 3.960 0.000 0.000 0.203 403 G HA3 -0.124 3.836 3.960 0.000 0.000 0.203 403 G C 0.435 175.334 174.900 -0.003 0.000 1.173 403 G CA 0.344 45.425 45.100 -0.031 0.000 0.854 403 G HN 0.461 nan 8.290 nan 0.000 0.510 404 D N -1.076 119.331 120.400 0.011 0.000 2.469 404 D HA 0.115 4.755 4.640 0.000 0.000 0.215 404 D C 1.190 177.522 176.300 0.054 0.000 1.154 404 D CA -0.358 53.659 54.000 0.029 0.000 0.832 404 D CB 0.494 41.308 40.800 0.023 0.000 1.008 404 D HN 0.153 nan 8.370 nan 0.000 0.506 405 L N 1.225 122.490 121.223 0.070 0.000 2.848 405 L HA 0.392 4.732 4.340 0.000 0.000 0.240 405 L C -0.386 176.600 176.870 0.194 0.000 1.232 405 L CA -0.212 54.710 54.840 0.136 0.000 1.031 405 L CB -0.761 41.402 42.059 0.173 0.000 1.338 405 L HN -0.055 nan 8.230 nan 0.000 0.509 406 I N 0.860 121.507 120.570 0.129 0.000 2.989 406 I HA -0.155 4.015 4.170 0.000 0.000 0.311 406 I C 0.776 177.007 176.117 0.191 0.000 1.221 406 I CA 0.889 62.273 61.300 0.139 0.000 1.449 406 I CB -0.124 37.931 38.000 0.091 0.000 1.325 406 I HN 0.324 nan 8.210 nan 0.000 0.557 407 R N 5.623 126.275 120.500 0.254 0.000 2.686 407 R HA 0.391 4.731 4.340 0.000 0.000 0.286 407 R C -0.894 175.508 176.300 0.170 0.000 0.969 407 R CA -0.752 55.480 56.100 0.220 0.000 0.898 407 R CB 1.577 32.061 30.300 0.305 0.000 1.183 407 R HN 0.598 nan 8.270 nan 0.000 0.456 408 E N 3.908 124.159 120.200 0.085 0.000 2.229 408 E HA 0.301 4.651 4.350 0.000 0.000 0.283 408 E C -0.584 176.049 176.600 0.056 0.000 1.030 408 E CA -0.176 56.266 56.400 0.069 0.000 0.836 408 E CB 1.302 30.979 29.700 -0.039 0.000 1.068 408 E HN 0.381 nan 8.360 nan 0.000 0.401 409 I N 3.293 123.977 120.570 0.190 0.000 2.478 409 I HA 0.241 4.411 4.170 0.000 0.000 0.287 409 I C -1.045 175.346 176.117 0.457 0.000 1.042 409 I CA -0.852 60.596 61.300 0.247 0.000 1.067 409 I CB 1.222 39.417 38.000 0.324 0.000 1.233 409 I HN 0.392 nan 8.210 nan 0.000 0.431 410 W N 4.674 126.053 121.300 0.131 0.000 2.391 410 W HA 0.321 4.981 4.660 0.000 0.000 0.311 410 W C 0.131 176.700 176.519 0.083 0.000 1.087 410 W CA -0.870 56.515 57.345 0.067 0.000 1.209 410 W CB 0.489 29.970 29.460 0.035 0.000 1.273 410 W HN 0.410 nan 8.180 nan 0.000 0.482 411 H N 2.821 121.934 119.070 0.072 0.000 2.594 411 H HA 0.288 4.844 4.556 0.000 0.000 0.304 411 H C -1.340 173.901 175.328 -0.146 0.000 1.068 411 H CA -0.200 55.861 56.048 0.021 0.000 1.308 411 H CB 0.309 30.033 29.762 -0.063 0.000 1.409 411 H HN 0.279 nan 8.280 nan 0.000 0.460 412 Y N 3.627 123.831 120.300 -0.160 0.000 2.356 412 Y HA 0.185 4.735 4.550 0.000 0.000 0.334 412 Y C -0.047 175.953 175.900 0.166 0.000 0.958 412 Y CA -0.565 57.555 58.100 0.033 0.000 1.196 412 Y CB 1.336 39.671 38.460 -0.208 0.000 1.137 412 Y HN 0.598 nan 8.280 nan 0.000 0.485 413 Q N 4.345 124.361 119.800 0.361 0.000 2.381 413 Q HA 0.246 4.586 4.340 0.000 0.000 0.263 413 Q C -1.548 174.616 176.000 0.274 0.000 1.030 413 Q CA -0.867 55.098 55.803 0.271 0.000 0.772 413 Q CB 0.913 29.717 28.738 0.110 0.000 1.232 413 Q HN 0.777 nan 8.270 nan 0.000 0.476 414 Y N 4.167 124.431 120.300 -0.060 0.000 2.442 414 Y HA 0.088 4.638 4.550 0.000 0.000 0.330 414 Y C 0.064 175.936 175.900 -0.045 0.000 1.129 414 Y CA 0.639 58.538 58.100 -0.335 0.000 1.365 414 Y CB 0.584 38.647 38.460 -0.661 0.000 1.233 414 Y HN 0.713 nan 8.280 nan 0.000 0.529 415 L N 3.910 124.887 121.223 -0.410 0.000 3.184 415 L HA 0.217 4.557 4.340 0.000 0.000 0.283 415 L C 0.754 177.530 176.870 -0.156 0.000 1.218 415 L CA 0.156 54.899 54.840 -0.162 0.000 1.028 415 L CB 0.389 42.388 42.059 -0.099 0.000 1.400 415 L HN 0.502 nan 8.230 nan 0.000 0.591 416 S N -1.470 114.060 115.700 -0.283 0.000 2.603 416 S HA 0.092 4.562 4.470 0.000 0.000 0.232 416 S C 0.234 174.931 174.600 0.160 0.000 1.016 416 S CA -0.531 57.624 58.200 -0.075 0.000 0.976 416 S CB 0.162 63.264 63.200 -0.164 0.000 0.921 416 S HN 0.346 nan 8.310 nan 0.000 0.516 417 W N 4.738 126.154 121.300 0.194 0.000 2.314 417 W HA 0.130 4.790 4.660 -0.000 0.000 0.339 417 W C -3.029 173.499 176.519 0.016 0.000 1.293 417 W CA -1.139 56.282 57.345 0.127 0.000 1.288 417 W CB 0.013 29.522 29.460 0.082 0.000 1.186 417 W HN 0.050 nan 8.180 nan 0.000 0.566 418 P HA -0.018 nan 4.420 nan 0.000 0.276 418 P C 0.382 177.821 177.300 0.231 0.000 1.230 418 P CA 0.268 63.419 63.100 0.085 0.000 0.776 418 P CB 0.618 32.287 31.700 -0.051 0.000 0.888 419 D N 0.531 121.034 120.400 0.171 0.000 2.182 419 D HA -0.188 4.452 4.640 0.000 0.000 0.201 419 D C 0.038 176.422 176.300 0.140 0.000 0.986 419 D CA 1.724 55.819 54.000 0.158 0.000 0.847 419 D CB -0.549 40.346 40.800 0.159 0.000 0.942 419 D HN 0.450 nan 8.370 nan 0.000 0.467 420 H N -1.106 117.987 119.070 0.038 0.000 2.529 420 H HA 0.575 5.131 4.556 0.000 0.000 0.348 420 H C 0.914 176.241 175.328 -0.002 0.000 1.079 420 H CA 0.316 56.370 56.048 0.009 0.000 1.198 420 H CB 1.791 31.547 29.762 -0.009 0.000 1.521 420 H HN 0.281 nan 8.280 nan 0.000 0.514 421 G N 1.103 109.916 108.800 0.021 0.000 2.488 421 G HA2 -0.082 3.878 3.960 0.000 0.000 0.237 421 G HA3 -0.082 3.878 3.960 0.000 0.000 0.237 421 G C -0.701 174.160 174.900 -0.064 0.000 1.209 421 G CA -0.109 44.978 45.100 -0.022 0.000 0.929 421 G HN 1.254 nan 8.290 nan 0.000 0.578 422 V N -3.449 116.301 119.914 -0.273 0.000 3.159 422 V HA 0.862 4.983 4.120 0.000 0.000 0.308 422 V C -2.686 172.923 176.094 -0.809 0.000 1.190 422 V CA -1.622 60.251 62.300 -0.713 0.000 1.037 422 V CB 1.593 32.929 31.823 -0.812 0.000 1.060 422 V HN 0.835 nan 8.190 nan 0.000 0.437 423 P HA 0.127 nan 4.420 nan 0.000 0.266 423 P C 0.924 178.053 177.300 -0.286 0.000 1.193 423 P CA 0.708 63.418 63.100 -0.651 0.000 0.770 423 P CB 0.811 32.130 31.700 -0.635 0.000 0.836 424 S N 1.476 117.090 115.700 -0.143 0.000 2.383 424 S HA -0.109 4.361 4.470 0.000 0.000 0.227 424 S C 0.350 174.961 174.600 0.018 0.000 1.026 424 S CA 1.195 59.363 58.200 -0.054 0.000 0.981 424 S CB -0.213 62.964 63.200 -0.039 0.000 0.818 424 S HN 0.513 nan 8.310 nan 0.000 0.472 425 E N 0.249 120.475 120.200 0.044 0.000 2.336 425 E HA 0.336 4.686 4.350 0.000 0.000 0.267 425 E C -2.146 174.533 176.600 0.132 0.000 0.906 425 E CA -2.081 54.364 56.400 0.074 0.000 0.781 425 E CB 1.620 31.346 29.700 0.044 0.000 1.261 425 E HN 0.055 nan 8.360 nan 0.000 0.436 426 P HA 0.001 nan 4.420 nan 0.000 0.239 426 P C 1.125 178.426 177.300 0.001 0.000 1.188 426 P CA 0.410 63.466 63.100 -0.073 0.000 0.794 426 P CB 0.306 31.819 31.700 -0.311 0.000 0.937 427 G N 1.075 109.901 108.800 0.043 0.000 2.475 427 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 427 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 427 G C 1.723 176.704 174.900 0.136 0.000 1.125 427 G CA 1.004 46.151 45.100 0.078 0.000 0.755 427 G HN 0.374 nan 8.290 nan 0.000 0.565 428 G N 0.239 109.140 108.800 0.168 0.000 2.404 428 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 428 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 428 G C 1.722 176.816 174.900 0.324 0.000 1.174 428 G CA 1.136 46.404 45.100 0.279 0.000 0.780 428 G HN 0.320 nan 8.290 nan 0.000 0.537 429 V N 0.833 120.856 119.914 0.181 0.000 2.667 429 V HA -0.017 4.103 4.120 0.000 0.000 0.252 429 V C 2.843 179.012 176.094 0.124 0.000 1.065 429 V CA 0.966 63.315 62.300 0.081 0.000 1.083 429 V CB -0.246 31.604 31.823 0.045 0.000 0.692 429 V HN 0.307 nan 8.190 nan 0.000 0.468 430 L N -0.136 121.139 121.223 0.087 0.000 2.056 430 L HA -0.147 4.193 4.340 0.000 0.000 0.207 430 L C 2.734 179.678 176.870 0.123 0.000 1.078 430 L CA 1.803 56.686 54.840 0.072 0.000 0.749 430 L CB -0.618 41.489 42.059 0.081 0.000 0.901 430 L HN 0.421 nan 8.230 nan 0.000 0.433 431 S N -0.121 115.688 115.700 0.183 0.000 2.348 431 S HA -0.246 4.224 4.470 0.000 0.000 0.221 431 S C 2.035 176.742 174.600 0.179 0.000 1.033 431 S CA 1.197 59.524 58.200 0.212 0.000 1.010 431 S CB -0.433 62.949 63.200 0.303 0.000 0.891 431 S HN 0.334 nan 8.310 nan 0.000 0.442 432 F N 2.055 121.976 119.950 -0.048 0.000 2.032 432 F HA -0.168 4.359 4.527 0.000 0.000 0.297 432 F C 1.944 177.575 175.800 -0.282 0.000 1.125 432 F CA 1.737 59.525 58.000 -0.355 0.000 1.202 432 F CB -0.889 37.954 39.000 -0.260 0.000 0.958 432 F HN 0.233 nan 8.300 nan 0.000 0.491 433 L N 0.560 121.730 121.223 -0.088 0.000 2.042 433 L HA -0.224 4.116 4.340 0.000 0.000 0.210 433 L C 2.265 179.033 176.870 -0.170 0.000 1.076 433 L CA 2.242 56.964 54.840 -0.197 0.000 0.749 433 L CB -1.775 40.217 42.059 -0.112 0.000 0.893 433 L HN 0.321 nan 8.230 nan 0.000 0.432 434 D N -1.223 119.143 120.400 -0.058 0.000 2.092 434 D HA -0.222 4.418 4.640 0.000 0.000 0.193 434 D C 2.021 178.292 176.300 -0.048 0.000 0.994 434 D CA 1.332 55.331 54.000 -0.002 0.000 0.828 434 D CB 0.088 40.938 40.800 0.084 0.000 0.963 434 D HN 0.212 nan 8.370 nan 0.000 0.450 435 Q N -0.022 119.737 119.800 -0.069 0.000 2.030 435 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 435 Q C 2.738 178.606 176.000 -0.219 0.000 0.986 435 Q CA 1.115 56.879 55.803 -0.064 0.000 0.843 435 Q CB -0.567 28.177 28.738 0.009 0.000 0.904 435 Q HN 0.493 nan 8.270 nan 0.000 0.420 436 I N 1.213 121.442 120.570 -0.568 0.000 2.145 436 I HA -0.365 3.805 4.170 0.000 0.000 0.244 436 I C 1.999 177.968 176.117 -0.247 0.000 1.075 436 I CA 1.431 62.352 61.300 -0.632 0.000 1.332 436 I CB -0.414 37.133 38.000 -0.756 0.000 1.033 436 I HN 0.310 nan 8.210 nan 0.000 0.410 437 N N -0.053 118.540 118.700 -0.179 0.000 2.058 437 N HA -0.234 4.506 4.740 0.000 0.000 0.191 437 N C 1.881 177.360 175.510 -0.052 0.000 1.037 437 N CA 1.090 54.085 53.050 -0.092 0.000 0.848 437 N CB -0.157 38.292 38.487 -0.063 0.000 1.021 437 N HN 0.435 nan 8.380 nan 0.000 0.422 438 Q N 0.475 120.261 119.800 -0.023 0.000 2.135 438 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 438 Q C 2.132 178.136 176.000 0.006 0.000 0.981 438 Q CA 0.974 56.781 55.803 0.007 0.000 0.856 438 Q CB 0.035 28.800 28.738 0.045 0.000 0.902 438 Q HN 0.205 nan 8.270 nan 0.000 0.425 439 R N 0.917 121.435 120.500 0.030 0.000 2.070 439 R HA -0.171 4.169 4.340 0.000 0.000 0.232 439 R C 2.107 178.367 176.300 -0.067 0.000 1.138 439 R CA 1.887 58.000 56.100 0.021 0.000 0.936 439 R CB -0.594 29.805 30.300 0.165 0.000 0.839 439 R HN 0.230 nan 8.270 nan 0.000 0.429 440 Q N 1.010 120.773 119.800 -0.062 0.000 2.077 440 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 440 Q C 1.808 177.750 176.000 -0.097 0.000 0.989 440 Q CA 2.431 58.181 55.803 -0.089 0.000 0.853 440 Q CB -0.126 28.557 28.738 -0.093 0.000 0.907 440 Q HN 0.512 nan 8.270 nan 0.000 0.418 441 E N -0.376 119.776 120.200 -0.079 0.000 2.077 441 E HA -0.174 4.176 4.350 0.000 0.000 0.193 441 E C 1.895 178.443 176.600 -0.086 0.000 0.989 441 E CA 1.358 57.712 56.400 -0.076 0.000 0.800 441 E CB -0.301 29.368 29.700 -0.052 0.000 0.746 441 E HN 0.514 nan 8.360 nan 0.000 0.452 442 S N 0.589 116.241 115.700 -0.080 0.000 2.547 442 S HA -0.058 4.412 4.470 0.000 0.000 0.235 442 S C 0.856 175.384 174.600 -0.121 0.000 0.980 442 S CA 0.219 58.367 58.200 -0.087 0.000 0.941 442 S CB -0.316 62.839 63.200 -0.074 0.000 0.763 442 S HN 0.056 nan 8.310 nan 0.000 0.532 443 L N 2.994 124.134 121.223 -0.139 0.000 2.289 443 L HA 0.440 4.780 4.340 0.000 0.000 0.285 443 L C -2.172 174.592 176.870 -0.176 0.000 1.049 443 L CA -2.335 52.411 54.840 -0.156 0.000 0.804 443 L CB 1.111 43.073 42.059 -0.163 0.000 1.195 443 L HN 0.077 nan 8.230 nan 0.000 0.428 444 P HA 0.059 nan 4.420 nan 0.000 0.280 444 P C -0.830 176.330 177.300 -0.234 0.000 1.300 444 P CA -0.067 62.851 63.100 -0.303 0.000 0.785 444 P CB 0.326 31.924 31.700 -0.171 0.000 0.874 445 H N 0.388 119.410 119.070 -0.080 0.000 2.740 445 H HA -0.143 4.413 4.556 0.000 0.000 0.327 445 H C 0.093 175.359 175.328 -0.105 0.000 1.077 445 H CA 0.830 56.826 56.048 -0.087 0.000 1.088 445 H CB -1.734 27.979 29.762 -0.080 0.000 1.619 445 H HN 0.662 nan 8.280 nan 0.000 0.386 446 A N 1.292 124.083 122.820 -0.050 0.000 2.325 446 A HA 0.747 5.067 4.320 0.000 0.000 0.333 446 A C 1.077 178.611 177.584 -0.084 0.000 1.155 446 A CA 0.079 52.068 52.037 -0.080 0.000 0.814 446 A CB 1.287 20.225 19.000 -0.104 0.000 1.206 446 A HN 0.579 nan 8.150 nan 0.000 0.482 447 G N 0.525 109.268 108.800 -0.095 0.000 2.516 447 G HA2 0.525 4.485 3.960 0.000 0.000 0.276 447 G HA3 0.525 4.485 3.960 0.000 0.000 0.276 447 G C -2.303 172.540 174.900 -0.096 0.000 1.390 447 G CA -1.136 43.909 45.100 -0.092 0.000 1.050 447 G HN 0.620 nan 8.290 nan 0.000 0.519 448 P HA 0.190 nan 4.420 nan 0.000 0.272 448 P C -0.298 176.961 177.300 -0.067 0.000 1.230 448 P CA -0.023 63.018 63.100 -0.098 0.000 0.788 448 P CB 1.096 32.783 31.700 -0.021 0.000 0.949 449 I N 2.068 122.596 120.570 -0.071 0.000 2.395 449 I HA 0.227 4.397 4.170 0.000 0.000 0.289 449 I C 0.918 177.080 176.117 0.075 0.000 1.023 449 I CA -0.614 60.695 61.300 0.015 0.000 1.350 449 I CB 0.404 38.442 38.000 0.062 0.000 1.409 449 I HN 0.136 nan 8.210 nan 0.000 0.507 450 I N 6.858 127.451 120.570 0.039 0.000 2.312 450 I HA 0.211 4.381 4.170 0.000 0.000 0.291 450 I C -0.441 175.700 176.117 0.041 0.000 1.031 450 I CA -0.411 60.899 61.300 0.017 0.000 1.293 450 I CB 1.043 39.017 38.000 -0.043 0.000 1.403 450 I HN 0.229 nan 8.210 nan 0.000 0.484 451 V N 6.742 126.690 119.914 0.056 0.000 2.448 451 V HA 0.499 4.619 4.120 0.000 0.000 0.295 451 V C -0.355 175.824 176.094 0.141 0.000 1.025 451 V CA -0.556 61.802 62.300 0.097 0.000 0.859 451 V CB 1.318 33.169 31.823 0.047 0.000 0.988 451 V HN 0.779 nan 8.190 nan 0.000 0.431 452 H N 2.878 121.949 119.070 0.002 0.000 2.990 452 H HA 0.798 5.354 4.556 0.000 0.000 0.336 452 H C -0.116 175.190 175.328 -0.037 0.000 1.306 452 H CA -0.600 55.423 56.048 -0.041 0.000 1.118 452 H CB 1.328 31.034 29.762 -0.094 0.000 1.856 452 H HN 0.746 nan 8.280 nan 0.000 0.538 453 C N -0.177 119.040 119.300 -0.139 0.000 3.451 453 C HA 0.541 5.001 4.460 0.000 0.000 0.103 453 C C 1.764 176.659 174.990 -0.158 0.000 2.684 453 C CA 1.504 60.394 59.018 -0.214 0.000 0.876 453 C CB 0.417 28.040 27.740 -0.196 0.000 1.727 453 C HN 0.914 nan 8.230 nan 0.000 0.604 454 S N 1.772 117.440 115.700 -0.053 0.000 2.942 454 S HA 0.506 4.977 4.470 0.000 0.000 0.220 454 S C 1.733 176.444 174.600 0.184 0.000 0.945 454 S CA 1.111 59.357 58.200 0.075 0.000 0.851 454 S CB -0.678 62.612 63.200 0.151 0.000 0.820 454 S HN 1.522 nan 8.310 nan 0.000 0.624 455 A N 0.581 123.525 122.820 0.207 0.000 2.252 455 A HA 0.629 4.949 4.320 0.000 0.000 0.213 455 A C 1.626 179.253 177.584 0.072 0.000 1.188 455 A CA 0.557 52.725 52.037 0.218 0.000 0.863 455 A CB -0.714 18.383 19.000 0.162 0.000 0.893 455 A HN 1.743 nan 8.150 nan 0.000 0.495 456 G N 0.132 108.943 108.800 0.018 0.000 2.182 456 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 456 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 456 G C 0.627 175.509 174.900 -0.029 0.000 1.042 456 G CA 0.716 45.809 45.100 -0.011 0.000 0.775 456 G HN 1.337 nan 8.290 nan 0.000 0.501 457 I N -4.824 115.724 120.570 -0.038 0.000 4.770 457 I HA 0.458 4.628 4.170 0.000 0.000 0.327 457 I C 1.632 177.723 176.117 -0.044 0.000 1.271 457 I CA 0.875 62.157 61.300 -0.031 0.000 1.320 457 I CB -0.102 37.895 38.000 -0.004 0.000 1.319 457 I HN 0.086 nan 8.210 nan 0.000 0.462 458 G N 1.727 110.472 108.800 -0.093 0.000 2.682 458 G HA2 0.083 4.043 3.960 0.000 0.000 0.221 458 G HA3 0.083 4.043 3.960 0.000 0.000 0.221 458 G C 1.532 176.337 174.900 -0.158 0.000 1.386 458 G CA 0.234 45.265 45.100 -0.114 0.000 0.909 458 G HN 0.127 nan 8.290 nan 0.000 0.558 459 R N 0.076 120.389 120.500 -0.312 0.000 2.103 459 R HA -0.101 4.239 4.340 0.000 0.000 0.242 459 R C 2.943 179.061 176.300 -0.303 0.000 1.142 459 R CA 1.950 57.743 56.100 -0.512 0.000 0.960 459 R CB -0.705 29.036 30.300 -0.932 0.000 0.858 459 R HN 0.521 nan 8.270 nan 0.000 0.439 460 T N -1.397 113.033 114.554 -0.207 0.000 2.821 460 T HA -0.053 4.297 4.350 0.000 0.000 0.267 460 T C 2.048 176.686 174.700 -0.102 0.000 1.046 460 T CA 1.342 63.369 62.100 -0.122 0.000 1.139 460 T CB -0.309 68.517 68.868 -0.070 0.000 0.871 460 T HN 0.346 nan 8.240 nan 0.000 0.454 461 G N 0.926 109.678 108.800 -0.080 0.000 2.421 461 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 461 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 461 G C 1.783 176.658 174.900 -0.043 0.000 1.171 461 G CA 1.415 46.486 45.100 -0.048 0.000 0.775 461 G HN 0.542 nan 8.290 nan 0.000 0.543 462 T N 1.720 116.266 114.554 -0.013 0.000 2.720 462 T HA -0.101 4.249 4.350 0.000 0.000 0.268 462 T C 2.332 177.049 174.700 0.028 0.000 1.037 462 T CA 0.989 63.120 62.100 0.053 0.000 1.144 462 T CB -0.078 68.891 68.868 0.169 0.000 0.864 462 T HN 0.085 nan 8.240 nan 0.000 0.444 463 I N 0.846 121.410 120.570 -0.010 0.000 2.252 463 I HA -0.033 4.137 4.170 0.000 0.000 0.245 463 I C 2.356 178.387 176.117 -0.143 0.000 1.102 463 I CA 1.082 62.365 61.300 -0.028 0.000 1.385 463 I CB -1.077 36.916 38.000 -0.012 0.000 1.064 463 I HN 0.289 nan 8.210 nan 0.000 0.414 464 I N 0.057 120.486 120.570 -0.234 0.000 2.286 464 I HA -0.241 3.929 4.170 0.000 0.000 0.248 464 I C 2.586 178.491 176.117 -0.353 0.000 1.115 464 I CA 0.926 61.941 61.300 -0.476 0.000 1.392 464 I CB -0.269 37.392 38.000 -0.565 0.000 1.065 464 I HN -0.007 nan 8.210 nan 0.000 0.418 465 V N 1.277 121.070 119.914 -0.201 0.000 2.237 465 V HA -0.286 3.834 4.120 0.000 0.000 0.245 465 V C 2.353 178.352 176.094 -0.160 0.000 1.046 465 V CA 1.903 64.118 62.300 -0.143 0.000 1.007 465 V CB -0.379 31.393 31.823 -0.086 0.000 0.638 465 V HN 0.301 nan 8.190 nan 0.000 0.445 466 I N 0.421 120.897 120.570 -0.156 0.000 2.185 466 I HA -0.350 3.820 4.170 0.000 0.000 0.246 466 I C 2.308 178.287 176.117 -0.230 0.000 1.088 466 I CA 2.418 63.599 61.300 -0.198 0.000 1.347 466 I CB -0.473 37.425 38.000 -0.170 0.000 1.041 466 I HN 0.437 nan 8.210 nan 0.000 0.415 467 D N 0.360 120.643 120.400 -0.196 0.000 2.178 467 D HA -0.159 4.481 4.640 0.000 0.000 0.202 467 D C 2.362 178.600 176.300 -0.104 0.000 0.974 467 D CA 1.120 55.022 54.000 -0.164 0.000 0.841 467 D CB 0.107 40.844 40.800 -0.104 0.000 0.953 467 D HN 0.206 nan 8.370 nan 0.000 0.478 468 M N -0.470 119.077 119.600 -0.087 0.000 2.132 468 M HA -0.074 4.406 4.480 0.000 0.000 0.263 468 M C 2.122 178.382 176.300 -0.068 0.000 1.065 468 M CA 0.917 56.208 55.300 -0.014 0.000 1.122 468 M CB -0.245 32.355 32.600 -0.000 0.000 1.365 468 M HN 0.112 nan 8.290 nan 0.000 0.411 469 L N -0.488 120.660 121.223 -0.125 0.000 2.201 469 L HA -0.144 4.197 4.340 0.000 0.000 0.212 469 L C 2.509 179.265 176.870 -0.190 0.000 1.105 469 L CA 0.890 55.647 54.840 -0.139 0.000 0.775 469 L CB -0.352 41.602 42.059 -0.175 0.000 0.913 469 L HN 0.347 nan 8.230 nan 0.000 0.440 470 M N -1.036 118.371 119.600 -0.321 0.000 2.254 470 M HA -0.171 4.309 4.480 0.000 0.000 0.265 470 M C 2.167 178.342 176.300 -0.208 0.000 1.066 470 M CA 1.396 56.343 55.300 -0.587 0.000 1.123 470 M CB -0.006 32.110 32.600 -0.807 0.000 1.388 470 M HN 0.202 nan 8.290 nan 0.000 0.425 471 E N 0.759 120.894 120.200 -0.107 0.000 2.016 471 E HA -0.215 4.135 4.350 0.000 0.000 0.190 471 E C 1.630 178.237 176.600 0.013 0.000 0.985 471 E CA 1.565 57.953 56.400 -0.020 0.000 0.802 471 E CB 0.015 29.711 29.700 -0.007 0.000 0.762 471 E HN 0.528 nan 8.360 nan 0.000 0.448 472 N N 1.305 120.007 118.700 0.003 0.000 2.149 472 N HA -0.215 4.525 4.740 0.000 0.000 0.188 472 N C 1.896 177.429 175.510 0.038 0.000 1.019 472 N CA 1.405 54.464 53.050 0.015 0.000 0.857 472 N CB -0.723 37.767 38.487 0.005 0.000 0.997 472 N HN 0.318 nan 8.380 nan 0.000 0.426 473 I N 0.340 120.948 120.570 0.064 0.000 2.226 473 I HA -0.196 3.974 4.170 0.000 0.000 0.245 473 I C 2.176 178.370 176.117 0.128 0.000 1.100 473 I CA 0.971 62.342 61.300 0.117 0.000 1.374 473 I CB -0.284 37.855 38.000 0.233 0.000 1.057 473 I HN 0.131 nan 8.210 nan 0.000 0.413 474 S N 0.006 115.804 115.700 0.164 0.000 2.368 474 S HA -0.152 4.318 4.470 0.000 0.000 0.224 474 S C 2.013 176.650 174.600 0.061 0.000 1.029 474 S CA 1.922 60.201 58.200 0.131 0.000 0.988 474 S CB -0.169 63.124 63.200 0.155 0.000 0.838 474 S HN 0.459 nan 8.310 nan 0.000 0.462 475 T N 2.442 117.023 114.554 0.044 0.000 2.668 475 T HA 0.041 4.391 4.350 0.000 0.000 0.258 475 T C 1.006 175.716 174.700 0.018 0.000 1.051 475 T CA 0.916 63.029 62.100 0.021 0.000 1.155 475 T CB -0.045 68.829 68.868 0.011 0.000 0.864 475 T HN 0.368 nan 8.240 nan 0.000 0.413 476 K N 0.395 120.807 120.400 0.020 0.000 2.440 476 K HA 0.513 4.833 4.320 0.000 0.000 0.252 476 K C 0.866 177.478 176.600 0.021 0.000 1.044 476 K CA -0.618 55.679 56.287 0.016 0.000 0.962 476 K CB 0.068 32.577 32.500 0.015 0.000 1.269 476 K HN 0.284 nan 8.250 nan 0.000 0.505 477 G N -0.195 108.615 108.800 0.016 0.000 2.606 477 G HA2 0.254 4.214 3.960 0.000 0.000 0.262 477 G HA3 0.254 4.214 3.960 0.000 0.000 0.262 477 G C 0.459 175.371 174.900 0.020 0.000 1.394 477 G CA -0.689 44.420 45.100 0.015 0.000 1.044 477 G HN 0.408 nan 8.290 nan 0.000 0.553 478 L N -0.600 120.630 121.223 0.011 0.000 2.599 478 L HA 0.145 4.485 4.340 0.000 0.000 0.230 478 L C 0.953 177.832 176.870 0.015 0.000 1.141 478 L CA 0.452 55.300 54.840 0.013 0.000 0.877 478 L CB 0.078 42.136 42.059 -0.002 0.000 1.009 478 L HN 0.387 nan 8.230 nan 0.000 0.447 479 D N -1.046 119.363 120.400 0.015 0.000 2.368 479 D HA 0.031 4.672 4.640 0.000 0.000 0.218 479 D C 0.809 177.120 176.300 0.018 0.000 1.112 479 D CA -0.084 53.925 54.000 0.016 0.000 0.834 479 D CB 0.227 41.034 40.800 0.013 0.000 0.953 479 D HN 0.346 nan 8.370 nan 0.000 0.505 480 C N -0.987 118.324 119.300 0.019 0.000 2.480 480 C HA 0.441 4.901 4.460 0.000 0.000 0.344 480 C C 0.634 175.635 174.990 0.018 0.000 1.380 480 C CA -1.091 57.938 59.018 0.018 0.000 2.386 480 C CB 1.028 28.779 27.740 0.018 0.000 2.210 480 C HN 0.119 nan 8.230 nan 0.000 0.640 481 D N 0.335 120.745 120.400 0.017 0.000 2.308 481 D HA 0.405 5.045 4.640 0.000 0.000 0.251 481 D C -0.360 175.944 176.300 0.007 0.000 1.127 481 D CA 0.134 54.144 54.000 0.017 0.000 0.876 481 D CB 0.641 41.453 40.800 0.020 0.000 1.176 481 D HN 0.590 nan 8.370 nan 0.000 0.446 482 I N 2.651 123.221 120.570 0.000 0.000 2.905 482 I HA 0.056 4.226 4.170 0.000 0.000 0.297 482 I C -0.123 175.970 176.117 -0.039 0.000 1.358 482 I CA -0.550 60.734 61.300 -0.026 0.000 0.975 482 I CB 0.823 38.801 38.000 -0.037 0.000 1.857 482 I HN 0.064 nan 8.210 nan 0.000 0.612 483 D N 3.540 123.929 120.400 -0.018 0.000 2.402 483 D HA 0.238 4.878 4.640 0.000 0.000 0.235 483 D C 1.137 177.422 176.300 -0.024 0.000 1.226 483 D CA 0.098 54.095 54.000 -0.005 0.000 0.918 483 D CB 0.755 41.569 40.800 0.022 0.000 1.043 483 D HN 0.368 nan 8.370 nan 0.000 0.506 484 I N 2.310 122.835 120.570 -0.076 0.000 2.127 484 I HA -0.339 3.831 4.170 0.000 0.000 0.241 484 I C 2.350 178.489 176.117 0.037 0.000 1.075 484 I CA 1.038 62.268 61.300 -0.116 0.000 1.334 484 I CB -0.117 37.664 38.000 -0.364 0.000 1.040 484 I HN 0.456 nan 8.210 nan 0.000 0.405 485 Q N 0.595 120.488 119.800 0.155 0.000 2.077 485 Q HA -0.300 4.040 4.340 0.000 0.000 0.206 485 Q C 2.304 178.378 176.000 0.124 0.000 0.989 485 Q CA 1.875 57.810 55.803 0.220 0.000 0.853 485 Q CB -0.240 28.630 28.738 0.220 0.000 0.907 485 Q HN 0.394 nan 8.270 nan 0.000 0.418 486 K N -0.162 120.285 120.400 0.079 0.000 2.147 486 K HA -0.128 4.192 4.320 0.000 0.000 0.205 486 K C 1.939 178.570 176.600 0.052 0.000 1.049 486 K CA 1.526 57.847 56.287 0.057 0.000 0.936 486 K CB 0.101 32.627 32.500 0.044 0.000 0.722 486 K HN 0.161 nan 8.250 nan 0.000 0.446 487 T N 1.365 115.943 114.554 0.040 0.000 2.777 487 T HA -0.068 4.282 4.350 0.000 0.000 0.266 487 T C 1.814 176.542 174.700 0.048 0.000 1.040 487 T CA 1.215 63.332 62.100 0.028 0.000 1.141 487 T CB -0.082 68.781 68.868 -0.008 0.000 0.868 487 T HN 0.175 nan 8.240 nan 0.000 0.444 488 I N 1.055 121.669 120.570 0.074 0.000 2.226 488 I HA -0.180 3.990 4.170 0.000 0.000 0.245 488 I C 2.799 178.983 176.117 0.111 0.000 1.100 488 I CA 1.173 62.538 61.300 0.109 0.000 1.374 488 I CB -0.327 37.787 38.000 0.190 0.000 1.057 488 I HN 0.203 nan 8.210 nan 0.000 0.413 489 Q N 0.878 120.738 119.800 0.100 0.000 2.167 489 Q HA -0.220 4.121 4.340 0.000 0.000 0.202 489 Q C 2.149 178.200 176.000 0.085 0.000 0.970 489 Q CA 1.667 57.519 55.803 0.082 0.000 0.855 489 Q CB -0.276 28.497 28.738 0.057 0.000 0.911 489 Q HN 0.374 nan 8.270 nan 0.000 0.438 490 M N -0.120 119.526 119.600 0.076 0.000 2.175 490 M HA -0.101 4.379 4.480 0.000 0.000 0.264 490 M C 1.723 178.081 176.300 0.098 0.000 1.063 490 M CA 1.720 57.065 55.300 0.075 0.000 1.119 490 M CB -0.294 32.340 32.600 0.057 0.000 1.377 490 M HN 0.246 nan 8.290 nan 0.000 0.415 491 V N -1.515 118.457 119.914 0.097 0.000 2.488 491 V HA -0.121 3.999 4.120 0.000 0.000 0.246 491 V C 2.152 178.344 176.094 0.164 0.000 1.046 491 V CA 1.260 63.625 62.300 0.109 0.000 1.053 491 V CB -1.289 30.573 31.823 0.065 0.000 0.679 491 V HN 0.415 nan 8.190 nan 0.000 0.458 492 R N 1.091 121.692 120.500 0.169 0.000 2.241 492 R HA 0.043 4.383 4.340 0.000 0.000 0.224 492 R C 2.298 178.814 176.300 0.361 0.000 1.101 492 R CA 1.237 57.476 56.100 0.232 0.000 0.995 492 R CB -0.506 29.900 30.300 0.176 0.000 0.870 492 R HN 0.635 nan 8.270 nan 0.000 0.463 493 A N 0.700 123.686 122.820 0.277 0.000 2.067 493 A HA -0.113 4.207 4.320 0.000 0.000 0.217 493 A C 1.734 179.503 177.584 0.310 0.000 1.156 493 A CA 0.759 52.954 52.037 0.263 0.000 0.683 493 A CB 0.063 19.148 19.000 0.141 0.000 0.808 493 A HN 0.310 nan 8.150 nan 0.000 0.455 494 Q N -1.643 118.382 119.800 0.375 0.000 2.391 494 Q HA 0.218 4.559 4.340 0.000 0.000 0.211 494 Q C 0.581 176.882 176.000 0.502 0.000 0.908 494 Q CA 0.237 56.264 55.803 0.374 0.000 0.920 494 Q CB 0.574 29.438 28.738 0.210 0.000 1.056 494 Q HN 0.461 nan 8.270 nan 0.000 0.523 495 R N 0.975 121.749 120.500 0.457 0.000 2.523 495 R HA 0.182 4.522 4.340 0.000 0.000 0.278 495 R C -1.304 174.968 176.300 -0.046 0.000 1.150 495 R CA -0.179 55.913 56.100 -0.013 0.000 0.987 495 R CB 1.498 31.770 30.300 -0.047 0.000 1.232 495 R HN 0.046 nan 8.270 nan 0.000 0.424 496 S N 1.719 117.106 115.700 -0.522 0.000 2.563 496 S HA 0.293 4.763 4.470 0.000 0.000 0.294 496 S C 1.254 175.850 174.600 -0.007 0.000 1.279 496 S CA 0.528 58.639 58.200 -0.150 0.000 1.069 496 S CB 1.121 64.156 63.200 -0.274 0.000 0.828 496 S HN 1.056 nan 8.310 nan 0.000 0.497 497 G N 2.535 111.393 108.800 0.098 0.000 2.527 497 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 497 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 497 G C 0.281 175.247 174.900 0.109 0.000 1.177 497 G CA -0.166 45.004 45.100 0.116 0.000 0.695 497 G HN 0.688 nan 8.290 nan 0.000 0.517 498 M N 0.963 120.609 119.600 0.077 0.000 2.329 498 M HA 0.064 4.544 4.480 0.000 0.000 0.558 498 M C 0.991 177.351 176.300 0.101 0.000 1.312 498 M CA 1.641 56.981 55.300 0.068 0.000 0.699 498 M CB -1.741 30.905 32.600 0.077 0.000 1.790 498 M HN 1.445 nan 8.290 nan 0.000 0.542 499 V N 3.310 123.272 119.914 0.081 0.000 3.283 499 V HA -0.217 3.903 4.120 0.000 0.000 0.461 499 V C 1.056 177.262 176.094 0.186 0.000 0.682 499 V CA 0.392 62.769 62.300 0.128 0.000 1.989 499 V CB -0.820 31.116 31.823 0.188 0.000 2.451 499 V HN 0.880 nan 8.190 nan 0.000 0.496 500 Q N 1.848 121.715 119.800 0.112 0.000 2.084 500 Q HA 0.096 4.436 4.340 0.000 0.000 0.194 500 Q C 1.293 177.430 176.000 0.229 0.000 0.969 500 Q CA 1.784 57.642 55.803 0.092 0.000 0.829 500 Q CB 0.316 28.982 28.738 -0.120 0.000 0.904 500 Q HN 1.076 nan 8.270 nan 0.000 0.464 501 T N -1.871 112.741 114.554 0.098 0.000 2.943 501 T HA 0.185 4.535 4.350 0.000 0.000 0.284 501 T C 0.946 175.422 174.700 -0.373 0.000 1.015 501 T CA -0.666 61.475 62.100 0.068 0.000 1.042 501 T CB 2.269 71.159 68.868 0.035 0.000 1.055 501 T HN 0.180 nan 8.240 nan 0.000 0.500 502 E N 0.796 120.682 120.200 -0.524 0.000 2.209 502 E HA -0.196 4.154 4.350 0.000 0.000 0.196 502 E C 2.006 178.460 176.600 -0.243 0.000 0.993 502 E CA 1.383 57.338 56.400 -0.740 0.000 0.819 502 E CB -0.500 29.241 29.700 0.067 0.000 0.745 502 E HN 0.812 nan 8.360 nan 0.000 0.477 503 A N 0.807 123.563 122.820 -0.108 0.000 1.969 503 A HA -0.191 4.129 4.320 0.000 0.000 0.218 503 A C 2.057 179.611 177.584 -0.050 0.000 1.169 503 A CA 1.440 53.437 52.037 -0.067 0.000 0.635 503 A CB -0.317 18.651 19.000 -0.053 0.000 0.810 503 A HN 0.366 nan 8.150 nan 0.000 0.445 504 Q N -2.379 117.402 119.800 -0.032 0.000 2.212 504 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 504 Q C 1.897 177.947 176.000 0.083 0.000 0.950 504 Q CA 1.167 57.013 55.803 0.072 0.000 0.863 504 Q CB -0.291 28.501 28.738 0.090 0.000 0.944 504 Q HN 0.795 nan 8.270 nan 0.000 0.465 505 Y N 2.158 122.372 120.300 -0.144 0.000 2.128 505 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 505 Y C 2.332 178.171 175.900 -0.101 0.000 1.154 505 Y CA 1.888 59.926 58.100 -0.103 0.000 1.149 505 Y CB 0.090 38.378 38.460 -0.288 0.000 0.976 505 Y HN -0.111 nan 8.280 nan 0.000 0.505 506 K N -0.889 119.395 120.400 -0.194 0.000 2.097 506 K HA -0.210 4.110 4.320 0.000 0.000 0.205 506 K C 2.102 178.555 176.600 -0.245 0.000 1.050 506 K CA 1.410 57.344 56.287 -0.588 0.000 0.938 506 K CB -0.570 31.596 32.500 -0.556 0.000 0.718 506 K HN 0.343 nan 8.250 nan 0.000 0.442 507 F N 1.881 121.692 119.950 -0.232 0.000 2.126 507 F HA -0.170 4.358 4.527 0.000 0.000 0.299 507 F C 1.728 177.445 175.800 -0.139 0.000 1.096 507 F CA 1.340 59.240 58.000 -0.167 0.000 1.255 507 F CB -0.180 38.737 39.000 -0.137 0.000 0.997 507 F HN -0.024 nan 8.300 nan 0.000 0.479 508 I N -1.262 119.251 120.570 -0.096 0.000 2.163 508 I HA -0.381 3.789 4.170 0.000 0.000 0.243 508 I C 2.149 178.098 176.117 -0.279 0.000 1.085 508 I CA 1.542 62.704 61.300 -0.230 0.000 1.347 508 I CB -0.697 37.177 38.000 -0.210 0.000 1.044 508 I HN 0.115 nan 8.210 nan 0.000 0.408 509 Y N 0.653 120.752 120.300 -0.335 0.000 2.114 509 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 509 Y C 2.675 178.472 175.900 -0.171 0.000 1.143 509 Y CA 2.222 60.192 58.100 -0.218 0.000 1.135 509 Y CB -0.844 37.500 38.460 -0.192 0.000 0.980 509 Y HN 0.098 nan 8.280 nan 0.000 0.499 510 V N -1.766 118.123 119.914 -0.042 0.000 2.407 510 V HA -0.227 3.893 4.120 0.000 0.000 0.248 510 V C 2.189 178.176 176.094 -0.178 0.000 1.055 510 V CA 1.688 63.943 62.300 -0.075 0.000 1.049 510 V CB -1.533 30.243 31.823 -0.080 0.000 0.662 510 V HN 0.313 nan 8.190 nan 0.000 0.455 511 A N 0.773 123.369 122.820 -0.373 0.000 1.855 511 A HA -0.034 4.286 4.320 0.000 0.000 0.215 511 A C 2.261 179.735 177.584 -0.183 0.000 1.191 511 A CA 2.036 53.839 52.037 -0.390 0.000 0.613 511 A CB -0.628 17.988 19.000 -0.640 0.000 0.829 511 A HN 0.467 nan 8.150 nan 0.000 0.442 512 I N 0.133 120.592 120.570 -0.185 0.000 2.127 512 I HA -0.279 3.891 4.170 0.000 0.000 0.241 512 I C 3.012 179.145 176.117 0.027 0.000 1.075 512 I CA 1.558 62.804 61.300 -0.090 0.000 1.334 512 I CB -1.585 36.312 38.000 -0.172 0.000 1.040 512 I HN 0.382 nan 8.210 nan 0.000 0.405 513 A N 0.075 122.895 122.820 -0.000 0.000 1.927 513 A HA -0.322 3.999 4.320 0.000 0.000 0.220 513 A C 2.342 179.952 177.584 0.043 0.000 1.185 513 A CA 2.320 54.381 52.037 0.040 0.000 0.639 513 A CB -0.877 18.161 19.000 0.062 0.000 0.820 513 A HN 0.586 nan 8.150 nan 0.000 0.451 514 Q N -2.003 117.815 119.800 0.030 0.000 2.119 514 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 514 Q C 1.817 177.857 176.000 0.066 0.000 0.972 514 Q CA 1.718 57.540 55.803 0.031 0.000 0.847 514 Q CB -0.273 28.471 28.738 0.010 0.000 0.903 514 Q HN 0.661 nan 8.270 nan 0.000 0.433 515 F N 0.566 120.478 119.950 -0.063 0.000 2.171 515 F HA -0.149 4.378 4.527 0.000 0.000 0.300 515 F C 1.672 177.449 175.800 -0.038 0.000 1.090 515 F CA 1.145 59.113 58.000 -0.053 0.000 1.293 515 F CB -0.035 38.923 39.000 -0.070 0.000 1.013 515 F HN 0.081 nan 8.300 nan 0.000 0.486 516 I N 0.148 120.760 120.570 0.070 0.000 2.113 516 I HA -0.297 3.873 4.170 0.000 0.000 0.238 516 I C 2.371 178.434 176.117 -0.090 0.000 1.070 516 I CA 1.761 63.048 61.300 -0.020 0.000 1.332 516 I CB -0.621 37.400 38.000 0.036 0.000 1.044 516 I HN 0.161 nan 8.210 nan 0.000 0.402 517 E N 0.255 120.427 120.200 -0.047 0.000 2.049 517 E HA -0.239 4.111 4.350 0.000 0.000 0.198 517 E C 2.073 178.617 176.600 -0.093 0.000 1.007 517 E CA 2.108 58.477 56.400 -0.050 0.000 0.809 517 E CB -0.274 29.413 29.700 -0.021 0.000 0.749 517 E HN 0.463 nan 8.360 nan 0.000 0.450 518 T N 0.579 115.060 114.554 -0.122 0.000 2.536 518 T HA -0.275 4.075 4.350 0.000 0.000 0.263 518 T C 2.231 176.807 174.700 -0.208 0.000 1.115 518 T CA 2.806 64.813 62.100 -0.156 0.000 1.180 518 T CB -0.829 67.927 68.868 -0.187 0.000 0.864 518 T HN 0.511 nan 8.240 nan 0.000 0.419 519 T N 0.702 115.042 114.554 -0.357 0.000 2.665 519 T HA -0.189 4.162 4.350 0.000 0.000 0.268 519 T C 1.702 176.297 174.700 -0.175 0.000 1.035 519 T CA 1.809 63.715 62.100 -0.323 0.000 1.151 519 T CB -0.475 68.122 68.868 -0.452 0.000 0.862 519 T HN 0.414 nan 8.240 nan 0.000 0.438 520 K N 2.282 122.597 120.400 -0.142 0.000 2.665 520 K HA -0.026 4.294 4.320 0.000 0.000 0.196 520 K C 0.651 177.212 176.600 -0.064 0.000 1.021 520 K CA -0.144 56.094 56.287 -0.082 0.000 1.066 520 K CB -0.169 32.296 32.500 -0.058 0.000 0.849 520 K HN 0.524 nan 8.250 nan 0.000 0.500 521 K N 1.323 121.678 120.400 -0.075 0.000 2.542 521 K HA -0.134 4.186 4.320 0.000 0.000 0.276 521 K C 0.050 176.627 176.600 -0.038 0.000 0.963 521 K CA 0.710 56.965 56.287 -0.053 0.000 0.975 521 K CB 0.459 32.926 32.500 -0.055 0.000 0.901 521 K HN 0.006 nan 8.250 nan 0.000 0.506 522 K N 0.564 120.948 120.400 -0.027 0.000 2.002 522 K HA -0.135 4.186 4.320 0.000 0.000 0.209 522 K C 0.828 177.417 176.600 -0.019 0.000 1.048 522 K CA 0.773 57.048 56.287 -0.020 0.000 0.930 522 K CB -0.416 32.075 32.500 -0.015 0.000 0.714 522 K HN 0.425 nan 8.250 nan 0.000 0.438 523 L N 3.924 125.136 121.223 -0.019 0.000 2.841 523 L HA -0.115 4.225 4.340 0.000 0.000 0.282 523 L C 0.240 177.099 176.870 -0.018 0.000 1.130 523 L CA 0.747 55.577 54.840 -0.017 0.000 0.996 523 L CB -0.391 41.658 42.059 -0.017 0.000 1.364 523 L HN 0.195 nan 8.230 nan 0.000 0.466 524 E N 4.067 124.258 120.200 -0.014 0.000 2.148 524 E HA 0.052 4.402 4.350 0.000 0.000 0.308 524 E C 0.525 177.118 176.600 -0.013 0.000 1.278 524 E CA -0.259 56.133 56.400 -0.014 0.000 1.368 524 E CB 0.016 29.710 29.700 -0.011 0.000 1.229 524 E HN 0.560 nan 8.360 nan 0.000 0.494 525 V N 1.986 121.891 119.914 -0.015 0.000 3.444 525 V HA -0.023 4.098 4.120 0.000 0.000 0.271 525 V C 0.873 176.960 176.094 -0.012 0.000 1.188 525 V CA 0.879 63.172 62.300 -0.013 0.000 1.168 525 V CB -1.089 30.725 31.823 -0.014 0.000 0.810 525 V HN 0.564 nan 8.190 nan 0.000 0.500 526 L N 0.000 121.215 121.223 -0.013 0.000 2.949 526 L HA 0.000 4.340 4.340 0.000 0.000 0.249 526 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 526 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 526 L HN 0.000 nan 8.230 nan 0.000 0.502