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 2r6g_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASVQLQNVTK AWGEVVVSKD INLDIHEGEF VVFVGPSGCG KSTLLRMIAG DATA SEQUENCE LETITSGDLF IGEKRMNDTP PAERGVGMVF QSYALYPHLS VAENMSFGLK DATA SEQUENCE LAGAKKEVIN QRVNQVAEVL QLAHLLDRKP KALSGGQRQR VAIGRTLVAE DATA SEQUENCE PSVFLLDQPL SNLDAALRVQ MRIEISRLHK RLGRTMIYVT HDQVEAMTLA DATA SEQUENCE DKIVVLDAGR VAQVGKPLEL YHYPADRFVA GFIGSPKMNF LPVKVTATAI DATA SEQUENCE DQVQVELPMP NRQQVWLPVE SRDVQVGANM SLGIRPEHLL PSDIADVILE DATA SEQUENCE GEVQVVEQLG NETQIHIQIP SIRQNLVYRQ NDVVLVEEGA TFAIGLPPER DATA SEQUENCE CHLFREDGTA CRRLHKEPGV AS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.627 177.584 0.071 0.000 1.274 2 A CA 0.000 52.075 52.037 0.063 0.000 0.836 2 A CB 0.000 19.030 19.000 0.050 0.000 0.831 3 S N 1.421 117.167 115.700 0.077 0.000 3.455 3 S HA 0.338 4.805 4.470 -0.006 0.000 0.288 3 S C 0.289 174.935 174.600 0.077 0.000 1.231 3 S CA 0.088 58.338 58.200 0.084 0.000 1.031 3 S CB 0.020 63.277 63.200 0.094 0.000 1.570 3 S HN 1.953 nan 8.310 nan 0.000 0.519 4 V N 4.597 124.551 119.914 0.066 0.000 2.508 4 V HA 0.346 4.462 4.120 -0.006 0.000 0.281 4 V C -0.139 175.998 176.094 0.071 0.000 1.041 4 V CA 0.018 62.360 62.300 0.071 0.000 1.016 4 V CB 0.445 32.295 31.823 0.045 0.000 0.984 4 V HN 0.969 nan 8.190 nan 0.000 0.478 5 Q N 5.689 125.558 119.800 0.115 0.000 2.389 5 Q HA 0.729 5.066 4.340 -0.006 0.000 0.277 5 Q C -2.036 174.060 176.000 0.161 0.000 1.082 5 Q CA -1.082 54.787 55.803 0.110 0.000 0.810 5 Q CB 2.344 31.130 28.738 0.080 0.000 1.374 5 Q HN 0.561 nan 8.270 nan 0.000 0.422 6 L N 1.702 122.993 121.223 0.113 0.000 2.333 6 L HA 0.426 4.762 4.340 -0.006 0.000 0.280 6 L C -0.675 176.250 176.870 0.092 0.000 1.004 6 L CA -0.224 54.672 54.840 0.093 0.000 0.820 6 L CB 2.075 44.169 42.059 0.058 0.000 1.247 6 L HN 0.647 nan 8.230 nan 0.000 0.416 7 Q N 3.462 123.325 119.800 0.105 0.000 2.357 7 Q HA 0.375 4.711 4.340 -0.006 0.000 0.266 7 Q C -0.454 175.573 176.000 0.045 0.000 1.021 7 Q CA -0.627 55.232 55.803 0.094 0.000 0.784 7 Q CB 1.247 30.088 28.738 0.172 0.000 1.243 7 Q HN 0.508 nan 8.270 nan 0.000 0.465 8 N N 0.555 119.269 118.700 0.022 0.000 2.716 8 N HA -0.166 4.570 4.740 -0.006 0.000 0.250 8 N C -0.784 174.716 175.510 -0.016 0.000 1.033 8 N CA 0.482 53.532 53.050 0.000 0.000 0.727 8 N CB -0.910 37.580 38.487 0.004 0.000 0.950 8 N HN 0.282 nan 8.380 nan 0.000 0.541 9 V N 1.041 120.943 119.914 -0.019 0.000 2.479 9 V HA 0.122 4.239 4.120 -0.006 0.000 0.281 9 V C 0.953 177.017 176.094 -0.050 0.000 1.031 9 V CA 0.440 62.717 62.300 -0.037 0.000 1.038 9 V CB 1.386 33.191 31.823 -0.030 0.000 0.981 9 V HN 0.175 nan 8.190 nan 0.000 0.478 10 T N 5.416 119.930 114.554 -0.067 0.000 2.861 10 T HA 0.563 4.910 4.350 -0.006 0.000 0.287 10 T C -0.545 174.083 174.700 -0.121 0.000 1.003 10 T CA -0.795 61.256 62.100 -0.081 0.000 0.977 10 T CB 1.806 70.631 68.868 -0.071 0.000 0.996 10 T HN 0.593 nan 8.240 nan 0.000 0.448 11 K N 1.726 122.037 120.400 -0.148 0.000 2.397 11 K HA 0.806 5.123 4.320 -0.006 0.000 0.253 11 K C -1.499 174.934 176.600 -0.279 0.000 0.932 11 K CA -0.610 55.526 56.287 -0.251 0.000 0.795 11 K CB 1.530 33.862 32.500 -0.280 0.000 1.159 11 K HN 0.739 nan 8.250 nan 0.000 0.424 12 A N 3.789 126.397 122.820 -0.353 0.000 2.393 12 A HA 0.518 4.834 4.320 -0.006 0.000 0.306 12 A C -1.542 175.827 177.584 -0.358 0.000 1.050 12 A CA -0.773 51.107 52.037 -0.263 0.000 0.724 12 A CB 0.513 19.437 19.000 -0.126 0.000 1.248 12 A HN 0.839 nan 8.150 nan 0.000 0.424 13 W N 3.151 124.445 121.300 -0.009 0.000 1.705 13 W HA 0.460 5.115 4.660 -0.008 0.000 0.361 13 W C 1.329 177.844 176.519 -0.008 0.000 0.690 13 W CA 0.818 58.158 57.345 -0.007 0.000 1.989 13 W CB 0.657 30.113 29.460 -0.006 0.000 1.903 13 W HN 1.429 nan 8.180 nan 0.000 0.364 14 G N 0.786 109.666 108.800 0.134 0.000 5.206 14 G HA2 -0.454 3.502 3.960 -0.006 0.000 0.328 14 G HA3 -0.454 3.502 3.960 -0.006 0.000 0.328 14 G C 1.321 176.256 174.900 0.058 0.000 1.382 14 G CA 0.994 46.145 45.100 0.084 0.000 0.994 14 G HN 0.380 nan 8.290 nan 0.000 0.800 15 E N 0.613 120.860 120.200 0.077 0.000 2.244 15 E HA 0.197 4.543 4.350 -0.006 0.000 0.196 15 E C 1.236 177.873 176.600 0.062 0.000 0.939 15 E CA 0.714 57.145 56.400 0.052 0.000 0.884 15 E CB 0.219 29.945 29.700 0.043 0.000 0.850 15 E HN 0.434 nan 8.360 nan 0.000 0.481 16 V N 3.261 123.242 119.914 0.111 0.000 2.409 16 V HA 0.013 4.129 4.120 -0.006 0.000 0.270 16 V C 0.329 176.488 176.094 0.107 0.000 1.019 16 V CA -0.002 62.375 62.300 0.128 0.000 1.066 16 V CB 0.820 32.760 31.823 0.196 0.000 1.021 16 V HN -0.046 nan 8.190 nan 0.000 0.476 17 V N 6.351 126.294 119.914 0.047 0.000 2.338 17 V HA 0.081 4.197 4.120 -0.006 0.000 0.255 17 V C 0.979 177.082 176.094 0.015 0.000 1.082 17 V CA 0.361 62.663 62.300 0.004 0.000 0.951 17 V CB 1.062 32.875 31.823 -0.017 0.000 1.102 17 V HN 0.755 nan 8.190 nan 0.000 0.489 18 V N 3.929 123.857 119.914 0.023 0.000 2.951 18 V HA 0.156 4.272 4.120 -0.006 0.000 0.255 18 V C 0.859 176.954 176.094 0.002 0.000 1.088 18 V CA 1.268 63.601 62.300 0.056 0.000 1.109 18 V CB 0.671 32.592 31.823 0.163 0.000 0.724 18 V HN 0.790 nan 8.190 nan 0.000 0.471 19 S N 0.192 115.867 115.700 -0.041 0.000 2.548 19 S HA 0.618 5.084 4.470 -0.006 0.000 0.276 19 S C -1.130 173.434 174.600 -0.059 0.000 1.129 19 S CA -0.661 57.509 58.200 -0.050 0.000 0.931 19 S CB 2.063 65.232 63.200 -0.052 0.000 1.068 19 S HN 0.300 nan 8.310 nan 0.000 0.480 20 K N 3.291 123.656 120.400 -0.058 0.000 2.559 20 K HA 0.234 4.550 4.320 -0.006 0.000 0.249 20 K C -0.727 175.843 176.600 -0.050 0.000 0.958 20 K CA -0.605 55.649 56.287 -0.055 0.000 0.901 20 K CB 0.206 32.673 32.500 -0.056 0.000 1.124 20 K HN 0.703 nan 8.250 nan 0.000 0.437 21 D N 4.242 124.615 120.400 -0.045 0.000 2.956 21 D HA -0.252 4.385 4.640 -0.006 0.000 0.206 21 D C 0.062 176.342 176.300 -0.033 0.000 1.269 21 D CA 0.675 54.654 54.000 -0.035 0.000 0.694 21 D CB -1.237 39.547 40.800 -0.027 0.000 0.910 21 D HN 0.534 nan 8.370 nan 0.000 0.389 22 I N -2.723 117.826 120.570 -0.036 0.000 2.519 22 I HA 0.342 4.509 4.170 -0.006 0.000 0.287 22 I C -0.136 175.969 176.117 -0.020 0.000 1.047 22 I CA -0.496 60.780 61.300 -0.039 0.000 1.381 22 I CB 1.021 38.989 38.000 -0.052 0.000 1.417 22 I HN -0.091 nan 8.210 nan 0.000 0.540 23 N N 7.276 125.963 118.700 -0.021 0.000 2.442 23 N HA 0.627 5.363 4.740 -0.006 0.000 0.274 23 N C -1.292 174.212 175.510 -0.010 0.000 1.002 23 N CA -0.311 52.737 53.050 -0.003 0.000 0.910 23 N CB 2.136 40.624 38.487 0.002 0.000 1.244 23 N HN 0.613 nan 8.380 nan 0.000 0.492 24 L N 1.012 122.239 121.223 0.006 0.000 2.431 24 L HA 0.398 4.735 4.340 -0.006 0.000 0.266 24 L C -0.802 176.069 176.870 0.001 0.000 0.978 24 L CA -0.733 54.108 54.840 0.002 0.000 0.822 24 L CB 2.616 44.688 42.059 0.022 0.000 1.310 24 L HN 0.271 nan 8.230 nan 0.000 0.409 25 D N 3.454 123.824 120.400 -0.050 0.000 2.404 25 D HA 0.385 5.021 4.640 -0.006 0.000 0.267 25 D C -0.874 175.244 176.300 -0.304 0.000 1.194 25 D CA -0.277 53.642 54.000 -0.136 0.000 0.910 25 D CB 0.818 41.539 40.800 -0.131 0.000 1.090 25 D HN 0.193 nan 8.370 nan 0.000 0.511 26 I N 3.857 124.330 120.570 -0.163 0.000 2.322 26 I HA 0.176 4.342 4.170 -0.006 0.000 0.292 26 I C 0.721 176.760 176.117 -0.130 0.000 1.060 26 I CA -0.251 60.971 61.300 -0.131 0.000 1.309 26 I CB 0.529 38.538 38.000 0.015 0.000 1.415 26 I HN 0.258 nan 8.210 nan 0.000 0.492 27 H N 3.115 122.234 119.070 0.081 0.000 2.607 27 H HA 0.206 4.758 4.556 -0.006 0.000 0.367 27 H C 0.177 175.552 175.328 0.078 0.000 1.181 27 H CA -0.716 55.375 56.048 0.071 0.000 1.402 27 H CB 0.530 30.332 29.762 0.066 0.000 1.474 27 H HN 0.488 nan 8.280 nan 0.000 0.596 28 E N 1.070 121.391 120.200 0.203 0.000 2.493 28 E HA 0.064 4.410 4.350 -0.006 0.000 0.255 28 E C 1.045 177.731 176.600 0.143 0.000 0.999 28 E CA 1.030 57.513 56.400 0.139 0.000 0.934 28 E CB -0.422 29.340 29.700 0.102 0.000 0.940 28 E HN 0.822 nan 8.360 nan 0.000 0.473 29 G N 3.657 112.545 108.800 0.148 0.000 2.195 29 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.246 29 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.246 29 G C 0.093 175.175 174.900 0.303 0.000 0.984 29 G CA 0.191 45.388 45.100 0.161 0.000 0.633 29 G HN 0.582 nan 8.290 nan 0.000 0.525 30 E N -0.609 119.754 120.200 0.271 0.000 2.390 30 E HA 0.448 4.794 4.350 -0.006 0.000 0.261 30 E C -0.843 175.911 176.600 0.258 0.000 1.076 30 E CA -0.453 56.122 56.400 0.291 0.000 0.905 30 E CB 0.713 30.544 29.700 0.219 0.000 0.984 30 E HN 0.156 nan 8.360 nan 0.000 0.427 31 F N 2.856 122.802 119.950 -0.006 0.000 2.325 31 F HA 0.245 4.767 4.527 -0.009 0.000 0.369 31 F C -0.888 174.875 175.800 -0.062 0.000 1.095 31 F CA -0.636 57.234 58.000 -0.217 0.000 1.082 31 F CB 0.708 39.313 39.000 -0.659 0.000 1.289 31 F HN 0.044 nan 8.300 nan 0.000 0.462 32 V N 6.812 126.727 119.914 0.001 0.000 2.417 32 V HA 0.468 4.584 4.120 -0.006 0.000 0.291 32 V C -0.496 175.705 176.094 0.178 0.000 1.024 32 V CA -0.869 61.521 62.300 0.150 0.000 0.861 32 V CB 1.554 33.487 31.823 0.184 0.000 0.985 32 V HN 0.545 nan 8.190 nan 0.000 0.436 33 V N 2.518 122.621 119.914 0.316 0.000 2.483 33 V HA 0.644 4.760 4.120 -0.006 0.000 0.295 33 V C -0.716 175.695 176.094 0.529 0.000 1.035 33 V CA -0.561 61.970 62.300 0.385 0.000 0.896 33 V CB 1.404 33.443 31.823 0.360 0.000 0.986 33 V HN 0.600 nan 8.190 nan 0.000 0.447 34 F N 4.426 124.451 119.950 0.125 0.000 2.410 34 F HA 0.698 5.219 4.527 -0.010 0.000 0.349 34 F C 0.345 176.208 175.800 0.104 0.000 1.117 34 F CA -0.923 57.127 58.000 0.084 0.000 1.104 34 F CB 2.065 41.085 39.000 0.033 0.000 1.122 34 F HN 0.715 nan 8.300 nan 0.000 0.483 35 V N 1.011 121.073 119.914 0.247 0.000 2.914 35 V HA 1.088 5.204 4.120 -0.006 0.000 0.314 35 V C -0.438 175.728 176.094 0.121 0.000 1.084 35 V CA -0.670 61.799 62.300 0.283 0.000 0.963 35 V CB 1.390 33.483 31.823 0.450 0.000 1.025 35 V HN 0.948 nan 8.190 nan 0.000 0.432 36 G N 1.809 110.669 108.800 0.101 0.000 2.355 36 G HA2 0.557 4.513 3.960 -0.006 0.000 0.296 36 G HA3 0.557 4.513 3.960 -0.006 0.000 0.296 36 G C -3.635 171.279 174.900 0.023 0.000 1.507 36 G CA -0.771 44.141 45.100 -0.314 0.000 0.823 36 G HN 0.703 nan 8.290 nan 0.000 0.569 37 P HA 0.269 nan 4.420 nan 0.000 0.268 37 P C 0.351 177.795 177.300 0.239 0.000 1.208 37 P CA -0.068 63.172 63.100 0.232 0.000 0.777 37 P CB 0.858 32.664 31.700 0.176 0.000 0.875 38 S N 1.795 117.616 115.700 0.202 0.000 2.509 38 S HA 0.353 4.820 4.470 -0.006 0.000 0.287 38 S C 1.109 175.779 174.600 0.117 0.000 1.248 38 S CA 0.881 59.184 58.200 0.173 0.000 1.089 38 S CB -1.764 61.478 63.200 0.069 0.000 0.900 38 S HN 0.857 nan 8.310 nan 0.000 0.496 39 G N 2.882 111.751 108.800 0.115 0.000 2.135 39 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.183 39 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.183 39 G C 0.748 175.687 174.900 0.064 0.000 1.004 39 G CA 0.132 45.278 45.100 0.077 0.000 0.677 39 G HN 1.390 nan 8.290 nan 0.000 0.512 40 C N -1.809 117.532 119.300 0.069 0.000 2.525 40 C HA 0.684 5.140 4.460 -0.006 0.000 0.291 40 C C 1.976 176.987 174.990 0.034 0.000 1.351 40 C CA 0.865 59.901 59.018 0.030 0.000 1.771 40 C CB -0.075 27.668 27.740 0.004 0.000 2.177 40 C HN 2.274 nan 8.230 nan 0.000 0.510 41 G N 0.809 109.648 108.800 0.064 0.000 2.223 41 G HA2 -0.067 3.889 3.960 -0.006 0.000 0.200 41 G HA3 -0.067 3.889 3.960 -0.006 0.000 0.200 41 G C 0.475 175.433 174.900 0.097 0.000 1.061 41 G CA 0.145 45.293 45.100 0.080 0.000 0.790 41 G HN 0.495 nan 8.290 nan 0.000 0.498 42 K N 0.355 120.822 120.400 0.111 0.000 2.025 42 K HA 0.003 4.319 4.320 -0.006 0.000 0.207 42 K C 2.530 179.208 176.600 0.130 0.000 1.049 42 K CA 1.614 58.002 56.287 0.169 0.000 0.933 42 K CB -0.137 32.451 32.500 0.146 0.000 0.714 42 K HN 0.257 nan 8.250 nan 0.000 0.438 43 S N 0.571 116.319 115.700 0.079 0.000 2.402 43 S HA -0.105 4.361 4.470 -0.006 0.000 0.229 43 S C 1.974 176.618 174.600 0.075 0.000 1.021 43 S CA 1.517 59.748 58.200 0.051 0.000 0.974 43 S CB -0.288 62.943 63.200 0.052 0.000 0.800 43 S HN 0.335 nan 8.310 nan 0.000 0.484 44 T N 3.186 117.804 114.554 0.107 0.000 2.674 44 T HA 0.020 4.366 4.350 -0.006 0.000 0.265 44 T C 1.772 176.519 174.700 0.079 0.000 1.039 44 T CA 0.991 63.161 62.100 0.116 0.000 1.150 44 T CB -0.479 68.470 68.868 0.135 0.000 0.864 44 T HN 0.252 nan 8.240 nan 0.000 0.427 45 L N 0.178 121.462 121.223 0.102 0.000 2.012 45 L HA -0.094 4.242 4.340 -0.006 0.000 0.210 45 L C 2.542 179.466 176.870 0.090 0.000 1.073 45 L CA 1.032 55.949 54.840 0.128 0.000 0.748 45 L CB -0.645 41.574 42.059 0.266 0.000 0.891 45 L HN 0.218 nan 8.230 nan 0.000 0.431 46 L N -0.041 121.210 121.223 0.046 0.000 2.046 46 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 46 L C 2.731 179.565 176.870 -0.060 0.000 1.077 46 L CA 1.740 56.536 54.840 -0.073 0.000 0.747 46 L CB -0.405 41.571 42.059 -0.139 0.000 0.896 46 L HN 0.073 nan 8.230 nan 0.000 0.432 47 R N -1.701 118.790 120.500 -0.014 0.000 2.148 47 R HA -0.042 4.294 4.340 -0.006 0.000 0.223 47 R C 2.199 178.503 176.300 0.007 0.000 1.088 47 R CA 1.244 57.347 56.100 0.006 0.000 0.985 47 R CB -0.222 30.117 30.300 0.064 0.000 0.880 47 R HN 0.381 nan 8.270 nan 0.000 0.451 48 M N -0.034 119.568 119.600 0.004 0.000 2.200 48 M HA -0.106 4.370 4.480 -0.006 0.000 0.265 48 M C 1.984 178.270 176.300 -0.024 0.000 1.066 48 M CA 1.529 56.820 55.300 -0.015 0.000 1.127 48 M CB -0.072 32.515 32.600 -0.022 0.000 1.379 48 M HN 0.126 nan 8.290 nan 0.000 0.420 49 I N -0.009 120.548 120.570 -0.022 0.000 2.252 49 I HA -0.225 3.941 4.170 -0.006 0.000 0.245 49 I C 2.654 178.746 176.117 -0.042 0.000 1.102 49 I CA 1.194 62.475 61.300 -0.032 0.000 1.385 49 I CB -0.558 37.418 38.000 -0.040 0.000 1.064 49 I HN 0.219 nan 8.210 nan 0.000 0.414 50 A N 0.256 123.046 122.820 -0.049 0.000 1.930 50 A HA 0.086 4.402 4.320 -0.006 0.000 0.217 50 A C 2.046 179.620 177.584 -0.018 0.000 1.175 50 A CA 1.481 53.490 52.037 -0.046 0.000 0.627 50 A CB -0.774 18.188 19.000 -0.063 0.000 0.815 50 A HN 0.605 nan 8.150 nan 0.000 0.443 51 G N -1.905 106.890 108.800 -0.009 0.000 2.144 51 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.218 51 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.218 51 G C 0.630 175.546 174.900 0.026 0.000 0.988 51 G CA 0.339 45.439 45.100 -0.000 0.000 0.659 51 G HN 0.469 nan 8.290 nan 0.000 0.522 52 L N -0.706 120.544 121.223 0.046 0.000 2.558 52 L HA 0.444 4.780 4.340 -0.006 0.000 0.225 52 L C 1.005 177.929 176.870 0.090 0.000 1.128 52 L CA 0.642 55.532 54.840 0.083 0.000 0.868 52 L CB 0.282 42.419 42.059 0.129 0.000 1.006 52 L HN 0.240 nan 8.230 nan 0.000 0.454 53 E N -0.387 119.850 120.200 0.062 0.000 2.314 53 E HA 0.270 4.616 4.350 -0.006 0.000 0.272 53 E C -0.362 176.228 176.600 -0.018 0.000 0.884 53 E CA -0.508 55.925 56.400 0.056 0.000 0.753 53 E CB 1.573 31.322 29.700 0.081 0.000 1.213 53 E HN 0.019 nan 8.360 nan 0.000 0.432 54 T N 0.170 114.688 114.554 -0.060 0.000 2.828 54 T HA 0.507 4.854 4.350 -0.006 0.000 0.290 54 T C 0.272 174.889 174.700 -0.139 0.000 1.019 54 T CA -0.514 61.531 62.100 -0.091 0.000 1.031 54 T CB 0.399 69.213 68.868 -0.090 0.000 1.001 54 T HN 0.260 nan 8.240 nan 0.000 0.531 55 I N 2.157 122.656 120.570 -0.119 0.000 2.328 55 I HA 0.240 4.407 4.170 -0.006 0.000 0.287 55 I C 1.470 177.511 176.117 -0.127 0.000 1.012 55 I CA -0.326 60.898 61.300 -0.126 0.000 1.195 55 I CB 1.443 39.380 38.000 -0.104 0.000 1.350 55 I HN 0.821 nan 8.210 nan 0.000 0.464 56 T N 2.218 116.681 114.554 -0.152 0.000 2.737 56 T HA -0.000 4.346 4.350 -0.006 0.000 0.265 56 T C 0.672 175.314 174.700 -0.096 0.000 1.038 56 T CA 1.024 63.044 62.100 -0.134 0.000 1.144 56 T CB 0.005 68.777 68.868 -0.160 0.000 0.866 56 T HN 0.564 nan 8.240 nan 0.000 0.434 57 S N -1.109 114.537 115.700 -0.090 0.000 2.588 57 S HA 0.649 5.115 4.470 -0.006 0.000 0.275 57 S C 0.052 174.613 174.600 -0.064 0.000 1.130 57 S CA -0.373 57.786 58.200 -0.068 0.000 0.855 57 S CB 2.140 65.306 63.200 -0.057 0.000 1.116 57 S HN 0.841 nan 8.310 nan 0.000 0.472 58 G N 1.642 110.411 108.800 -0.052 0.000 2.710 58 G HA2 0.009 3.965 3.960 -0.006 0.000 0.668 58 G HA3 0.009 3.965 3.960 -0.006 0.000 0.668 58 G C -2.187 172.670 174.900 -0.072 0.000 1.320 58 G CA -0.787 44.288 45.100 -0.043 0.000 0.860 58 G HN 0.667 nan 8.290 nan 0.000 0.538 59 D N -0.247 120.112 120.400 -0.068 0.000 2.505 59 D HA 0.535 5.171 4.640 -0.006 0.000 0.249 59 D C -0.490 175.672 176.300 -0.230 0.000 1.082 59 D CA -0.370 53.514 54.000 -0.194 0.000 0.839 59 D CB 2.399 43.112 40.800 -0.144 0.000 1.317 59 D HN 0.604 nan 8.370 nan 0.000 0.497 60 L N 2.038 123.029 121.223 -0.386 0.000 2.333 60 L HA 0.556 4.892 4.340 -0.006 0.000 0.280 60 L C -1.807 174.788 176.870 -0.459 0.000 1.004 60 L CA -0.375 54.306 54.840 -0.264 0.000 0.820 60 L CB 0.786 42.756 42.059 -0.147 0.000 1.247 60 L HN 0.161 nan 8.230 nan 0.000 0.416 61 F N 5.721 125.671 119.950 0.001 0.000 2.482 61 F HA 0.582 5.105 4.527 -0.007 0.000 0.331 61 F C -0.111 175.691 175.800 0.005 0.000 1.115 61 F CA -0.476 57.526 58.000 0.004 0.000 0.955 61 F CB 1.707 40.711 39.000 0.007 0.000 1.136 61 F HN 0.250 nan 8.300 nan 0.000 0.452 62 I N 3.502 124.169 120.570 0.162 0.000 2.437 62 I HA 0.528 4.694 4.170 -0.006 0.000 0.279 62 I C 0.549 176.730 176.117 0.106 0.000 1.028 62 I CA -0.230 61.132 61.300 0.103 0.000 1.142 62 I CB 0.745 38.773 38.000 0.046 0.000 1.266 62 I HN 0.866 nan 8.210 nan 0.000 0.461 63 G N 5.463 114.326 108.800 0.105 0.000 2.528 63 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.262 63 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.262 63 G C 0.277 175.232 174.900 0.091 0.000 1.200 63 G CA -0.085 45.065 45.100 0.082 0.000 0.951 63 G HN 0.586 nan 8.290 nan 0.000 0.566 64 E N 1.845 122.088 120.200 0.071 0.000 2.321 64 E HA 0.267 4.613 4.350 -0.006 0.000 0.189 64 E C 0.408 177.070 176.600 0.104 0.000 1.125 64 E CA 0.484 56.923 56.400 0.065 0.000 1.005 64 E CB 0.101 29.826 29.700 0.040 0.000 1.140 64 E HN 0.361 nan 8.360 nan 0.000 0.457 65 K N 0.077 120.570 120.400 0.155 0.000 2.435 65 K HA 0.411 4.727 4.320 -0.006 0.000 0.251 65 K C -0.477 176.262 176.600 0.232 0.000 0.954 65 K CA -0.859 55.520 56.287 0.153 0.000 0.820 65 K CB 2.311 34.859 32.500 0.079 0.000 1.292 65 K HN -0.082 nan 8.250 nan 0.000 0.436 66 R N 2.340 122.910 120.500 0.117 0.000 2.265 66 R HA 0.272 4.609 4.340 -0.006 0.000 0.319 66 R C 0.347 176.569 176.300 -0.130 0.000 1.006 66 R CA -0.310 55.702 56.100 -0.146 0.000 0.880 66 R CB 0.590 30.771 30.300 -0.198 0.000 1.077 66 R HN 0.497 nan 8.270 nan 0.000 0.454 67 M N 2.867 122.361 119.600 -0.176 0.000 2.337 67 M HA 0.068 4.544 4.480 -0.006 0.000 0.256 67 M C 0.757 176.994 176.300 -0.106 0.000 1.075 67 M CA 0.243 55.483 55.300 -0.100 0.000 1.024 67 M CB -0.445 32.117 32.600 -0.064 0.000 1.429 67 M HN 0.576 nan 8.290 nan 0.000 0.497 68 N N 1.999 120.609 118.700 -0.151 0.000 2.049 68 N HA -0.189 4.547 4.740 -0.006 0.000 0.198 68 N C 0.584 176.047 175.510 -0.080 0.000 1.030 68 N CA 1.677 54.654 53.050 -0.122 0.000 0.870 68 N CB -0.131 38.270 38.487 -0.143 0.000 1.045 68 N HN 0.327 nan 8.380 nan 0.000 0.434 69 D N -0.548 119.810 120.400 -0.070 0.000 2.491 69 D HA 0.093 4.729 4.640 -0.006 0.000 0.228 69 D C -0.411 175.869 176.300 -0.032 0.000 1.183 69 D CA 0.254 54.227 54.000 -0.046 0.000 0.827 69 D CB 0.046 40.822 40.800 -0.041 0.000 0.989 69 D HN 0.140 nan 8.370 nan 0.000 0.494 70 T N 2.998 117.532 114.554 -0.034 0.000 2.767 70 T HA 0.288 4.635 4.350 -0.006 0.000 0.284 70 T C -2.357 172.335 174.700 -0.013 0.000 0.973 70 T CA -1.492 60.595 62.100 -0.021 0.000 0.996 70 T CB 2.094 70.949 68.868 -0.023 0.000 0.927 70 T HN -0.027 nan 8.240 nan 0.000 0.456 71 P HA 0.113 nan 4.420 nan 0.000 0.265 71 P C -2.150 175.154 177.300 0.008 0.000 1.193 71 P CA -1.226 61.877 63.100 0.005 0.000 0.765 71 P CB 0.347 32.052 31.700 0.009 0.000 0.823 72 P HA -0.180 nan 4.420 nan 0.000 0.216 72 P C 1.471 178.781 177.300 0.017 0.000 1.150 72 P CA 1.903 65.014 63.100 0.018 0.000 0.837 72 P CB -0.359 31.365 31.700 0.040 0.000 0.786 73 A N 0.078 122.914 122.820 0.027 0.000 1.978 73 A HA -0.221 4.095 4.320 -0.006 0.000 0.220 73 A C 1.962 179.550 177.584 0.007 0.000 1.170 73 A CA 1.596 53.647 52.037 0.024 0.000 0.636 73 A CB -1.089 17.929 19.000 0.031 0.000 0.810 73 A HN 0.245 nan 8.150 nan 0.000 0.448 74 E N -0.914 119.288 120.200 0.003 0.000 2.478 74 E HA 0.024 4.370 4.350 -0.006 0.000 0.194 74 E C 1.673 178.270 176.600 -0.006 0.000 1.045 74 E CA -0.130 56.269 56.400 -0.002 0.000 0.868 74 E CB 0.052 29.751 29.700 -0.001 0.000 0.885 74 E HN 0.512 nan 8.360 nan 0.000 0.505 75 R N 0.180 120.675 120.500 -0.009 0.000 2.307 75 R HA 0.021 4.357 4.340 -0.006 0.000 0.199 75 R C 0.952 177.239 176.300 -0.021 0.000 1.000 75 R CA 0.550 56.642 56.100 -0.014 0.000 1.023 75 R CB 0.094 30.383 30.300 -0.019 0.000 0.908 75 R HN 0.154 nan 8.270 nan 0.000 0.473 76 G N 1.280 110.063 108.800 -0.027 0.000 2.295 76 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.287 76 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.287 76 G C -0.164 174.693 174.900 -0.073 0.000 1.055 76 G CA 0.215 45.290 45.100 -0.041 0.000 0.922 76 G HN 0.153 nan 8.290 nan 0.000 0.503 77 V N -0.890 118.974 119.914 -0.083 0.000 2.914 77 V HA 0.956 5.072 4.120 -0.006 0.000 0.314 77 V C 0.660 176.666 176.094 -0.146 0.000 1.084 77 V CA -0.233 61.991 62.300 -0.126 0.000 0.963 77 V CB 2.248 34.011 31.823 -0.099 0.000 1.025 77 V HN 1.026 nan 8.190 nan 0.000 0.432 78 G N 2.361 111.026 108.800 -0.224 0.000 2.566 78 G HA2 0.700 4.656 3.960 -0.006 0.000 0.311 78 G HA3 0.700 4.656 3.960 -0.006 0.000 0.311 78 G C -1.225 173.546 174.900 -0.215 0.000 1.322 78 G CA -0.545 44.436 45.100 -0.198 0.000 0.969 78 G HN 0.585 nan 8.290 nan 0.000 0.490 79 M N 3.140 122.597 119.600 -0.237 0.000 2.326 79 M HA 0.516 4.993 4.480 -0.006 0.000 0.306 79 M C -1.134 174.917 176.300 -0.415 0.000 1.054 79 M CA -1.009 54.059 55.300 -0.387 0.000 0.922 79 M CB 2.170 34.405 32.600 -0.609 0.000 1.632 79 M HN 0.420 nan 8.290 nan 0.000 0.436 80 V N 6.228 125.982 119.914 -0.266 0.000 2.364 80 V HA 0.416 4.532 4.120 -0.006 0.000 0.272 80 V C -1.010 174.984 176.094 -0.167 0.000 1.036 80 V CA -0.184 62.048 62.300 -0.113 0.000 0.880 80 V CB 0.363 32.191 31.823 0.009 0.000 0.991 80 V HN 0.773 nan 8.190 nan 0.000 0.460 81 F N 4.146 124.081 119.950 -0.026 0.000 2.444 81 F HA 0.276 4.798 4.527 -0.007 0.000 0.331 81 F C 1.589 177.325 175.800 -0.107 0.000 1.167 81 F CA 0.394 58.353 58.000 -0.068 0.000 1.262 81 F CB 0.830 39.782 39.000 -0.080 0.000 1.196 81 F HN 0.585 nan 8.300 nan 0.000 0.583 82 Q N 0.632 120.461 119.800 0.048 0.000 2.123 82 Q HA -0.106 4.231 4.340 -0.006 0.000 0.199 82 Q C 1.738 177.583 176.000 -0.258 0.000 0.966 82 Q CA 1.116 56.873 55.803 -0.075 0.000 0.845 82 Q CB 0.113 28.824 28.738 -0.046 0.000 0.907 82 Q HN 0.774 nan 8.270 nan 0.000 0.439 83 S N -1.737 113.822 115.700 -0.236 0.000 2.278 83 S HA -0.038 4.428 4.470 -0.006 0.000 0.218 83 S C 0.550 174.723 174.600 -0.711 0.000 1.345 83 S CA 0.559 58.474 58.200 -0.474 0.000 1.006 83 S CB 0.039 63.089 63.200 -0.251 0.000 0.811 83 S HN 0.441 nan 8.310 nan 0.000 0.459 84 Y N -0.959 119.327 120.300 -0.022 0.000 2.524 84 Y HA 0.518 5.061 4.550 -0.011 0.000 0.276 84 Y C 1.288 177.108 175.900 -0.133 0.000 1.155 84 Y CA -0.048 58.039 58.100 -0.022 0.000 1.165 84 Y CB -0.787 37.650 38.460 -0.039 0.000 1.306 84 Y HN 0.715 nan 8.280 nan 0.000 0.522 85 A N 1.253 123.988 122.820 -0.142 0.000 2.783 85 A HA -0.232 4.084 4.320 -0.006 0.000 0.292 85 A C -0.003 177.351 177.584 -0.383 0.000 1.495 85 A CA 0.550 52.374 52.037 -0.355 0.000 0.787 85 A CB -2.503 16.033 19.000 -0.773 0.000 1.017 85 A HN 0.367 nan 8.150 nan 0.000 0.516 86 L N -0.918 120.163 121.223 -0.236 0.000 2.461 86 L HA 0.213 4.549 4.340 -0.006 0.000 0.272 86 L C 0.738 177.410 176.870 -0.330 0.000 1.197 86 L CA -0.375 54.279 54.840 -0.310 0.000 0.836 86 L CB 0.243 42.218 42.059 -0.140 0.000 1.105 86 L HN 0.403 nan 8.230 nan 0.000 0.477 87 Y N 3.202 123.398 120.300 -0.173 0.000 2.587 87 Y HA 0.074 4.621 4.550 -0.004 0.000 0.344 87 Y C -1.206 174.590 175.900 -0.173 0.000 1.061 87 Y CA -1.615 56.357 58.100 -0.214 0.000 1.370 87 Y CB 0.085 38.254 38.460 -0.486 0.000 1.163 87 Y HN 0.473 nan 8.280 nan 0.000 0.527 88 P HA -0.187 nan 4.420 nan 0.000 0.222 88 P C 0.846 178.204 177.300 0.098 0.000 1.153 88 P CA 1.641 64.794 63.100 0.088 0.000 0.798 88 P CB 0.179 31.943 31.700 0.106 0.000 0.796 89 H N -1.306 117.774 119.070 0.017 0.000 2.551 89 H HA 0.268 4.820 4.556 -0.006 0.000 0.266 89 H C 0.513 175.844 175.328 0.004 0.000 0.977 89 H CA -0.078 55.973 56.048 0.005 0.000 1.163 89 H CB -0.713 29.048 29.762 -0.002 0.000 1.381 89 H HN 0.138 nan 8.280 nan 0.000 0.581 90 L N 1.727 122.756 121.223 -0.324 0.000 2.342 90 L HA 0.290 4.626 4.340 -0.006 0.000 0.271 90 L C 0.583 177.388 176.870 -0.107 0.000 1.008 90 L CA -1.088 53.610 54.840 -0.237 0.000 0.818 90 L CB 2.173 44.017 42.059 -0.358 0.000 1.296 90 L HN 0.141 nan 8.230 nan 0.000 0.427 91 S N 0.874 116.538 115.700 -0.061 0.000 2.617 91 S HA 0.162 4.628 4.470 -0.006 0.000 0.255 91 S C 1.162 175.742 174.600 -0.033 0.000 1.318 91 S CA -0.684 57.493 58.200 -0.038 0.000 0.978 91 S CB 1.017 64.203 63.200 -0.022 0.000 0.961 91 S HN 0.328 nan 8.310 nan 0.000 0.582 92 V N 1.523 121.417 119.914 -0.034 0.000 2.287 92 V HA -0.178 3.938 4.120 -0.006 0.000 0.248 92 V C 3.035 179.126 176.094 -0.005 0.000 1.053 92 V CA 2.394 64.675 62.300 -0.031 0.000 1.027 92 V CB -1.886 29.906 31.823 -0.053 0.000 0.646 92 V HN 1.001 nan 8.190 nan 0.000 0.447 93 A N -0.263 122.556 122.820 -0.002 0.000 1.892 93 A HA -0.302 4.015 4.320 -0.006 0.000 0.218 93 A C 2.151 179.759 177.584 0.039 0.000 1.188 93 A CA 2.260 54.307 52.037 0.017 0.000 0.631 93 A CB -0.568 18.439 19.000 0.013 0.000 0.822 93 A HN 0.653 nan 8.150 nan 0.000 0.447 94 E N -0.369 119.850 120.200 0.031 0.000 2.150 94 E HA -0.128 4.218 4.350 -0.006 0.000 0.193 94 E C 1.908 178.563 176.600 0.092 0.000 0.985 94 E CA 0.769 57.202 56.400 0.054 0.000 0.814 94 E CB -0.172 29.535 29.700 0.011 0.000 0.752 94 E HN 0.573 nan 8.360 nan 0.000 0.466 95 N N 0.535 119.270 118.700 0.059 0.000 2.058 95 N HA -0.134 4.602 4.740 -0.006 0.000 0.191 95 N C 1.871 177.482 175.510 0.169 0.000 1.037 95 N CA 1.266 54.382 53.050 0.110 0.000 0.848 95 N CB -0.073 38.437 38.487 0.038 0.000 1.021 95 N HN 0.188 nan 8.380 nan 0.000 0.422 96 M N 0.525 120.194 119.600 0.115 0.000 2.175 96 M HA -0.061 4.415 4.480 -0.006 0.000 0.264 96 M C 0.915 177.303 176.300 0.147 0.000 1.063 96 M CA 0.840 56.211 55.300 0.119 0.000 1.119 96 M CB -0.061 32.583 32.600 0.073 0.000 1.377 96 M HN 0.014 nan 8.290 nan 0.000 0.415 97 S N -0.400 115.384 115.700 0.139 0.000 3.965 97 S HA 0.170 4.637 4.470 -0.006 0.000 0.195 97 S C 0.078 174.795 174.600 0.194 0.000 1.449 97 S CA -0.667 57.609 58.200 0.127 0.000 0.965 97 S CB -0.394 62.853 63.200 0.079 0.000 1.459 97 S HN 0.379 nan 8.310 nan 0.000 0.476 98 F N 1.601 121.574 119.950 0.039 0.000 2.570 98 F HA 0.381 4.904 4.527 -0.006 0.000 0.290 98 F C 1.972 177.787 175.800 0.025 0.000 0.910 98 F CA 0.496 58.508 58.000 0.019 0.000 1.119 98 F CB -0.360 38.671 39.000 0.051 0.000 0.922 98 F HN 0.504 nan 8.300 nan 0.000 0.703 99 G N 1.715 110.603 108.800 0.147 0.000 2.433 99 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.216 99 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.216 99 G C 1.283 176.155 174.900 -0.048 0.000 1.186 99 G CA 1.560 46.685 45.100 0.042 0.000 0.779 99 G HN 0.364 nan 8.290 nan 0.000 0.543 100 L N -0.614 120.599 121.223 -0.017 0.000 2.418 100 L HA 0.412 4.748 4.340 -0.006 0.000 0.218 100 L C 2.152 178.985 176.870 -0.061 0.000 1.125 100 L CA 1.232 56.054 54.840 -0.030 0.000 0.835 100 L CB -0.667 41.394 42.059 0.002 0.000 0.953 100 L HN 0.107 nan 8.230 nan 0.000 0.454 101 K N -0.285 120.061 120.400 -0.090 0.000 2.283 101 K HA -0.055 4.262 4.320 -0.006 0.000 0.202 101 K C 1.695 178.180 176.600 -0.191 0.000 1.048 101 K CA 0.918 57.132 56.287 -0.122 0.000 0.948 101 K CB 0.063 32.492 32.500 -0.118 0.000 0.742 101 K HN 0.239 nan 8.250 nan 0.000 0.458 102 L N -0.230 120.837 121.223 -0.259 0.000 2.189 102 L HA 0.142 4.479 4.340 -0.006 0.000 0.199 102 L C 2.213 178.999 176.870 -0.140 0.000 1.074 102 L CA 1.617 56.304 54.840 -0.254 0.000 0.783 102 L CB -0.882 40.965 42.059 -0.352 0.000 0.955 102 L HN 0.111 nan 8.230 nan 0.000 0.460 103 A N -0.895 121.861 122.820 -0.107 0.000 1.872 103 A HA 0.268 4.584 4.320 -0.006 0.000 0.214 103 A C 1.662 179.216 177.584 -0.050 0.000 1.187 103 A CA 1.417 53.414 52.037 -0.065 0.000 0.614 103 A CB -1.062 17.909 19.000 -0.048 0.000 0.826 103 A HN 0.393 nan 8.150 nan 0.000 0.442 104 G N -2.259 106.513 108.800 -0.046 0.000 3.019 104 G HA2 0.642 4.598 3.960 -0.006 0.000 0.152 104 G HA3 0.642 4.598 3.960 -0.006 0.000 0.152 104 G C -0.086 174.794 174.900 -0.034 0.000 1.320 104 G CA 0.346 45.427 45.100 -0.031 0.000 1.013 104 G HN 1.242 nan 8.290 nan 0.000 0.593 105 A N -2.331 120.475 122.820 -0.023 0.000 3.251 105 A HA 0.722 5.038 4.320 -0.006 0.000 0.303 105 A C -1.004 176.573 177.584 -0.011 0.000 1.144 105 A CA -0.052 51.972 52.037 -0.021 0.000 0.606 105 A CB -0.176 18.813 19.000 -0.019 0.000 1.494 105 A HN 0.908 nan 8.150 nan 0.000 0.653 106 K N -0.106 120.289 120.400 -0.008 0.000 6.536 106 K HA -0.144 4.172 4.320 -0.006 0.000 0.703 106 K C 0.637 177.237 176.600 0.001 0.000 1.892 106 K CA 0.837 57.123 56.287 -0.003 0.000 1.651 106 K CB -0.372 32.128 32.500 0.000 0.000 1.852 106 K HN 0.813 nan 8.250 nan 0.000 0.324 107 K N 2.283 122.684 120.400 0.001 0.000 2.059 107 K HA -0.298 4.019 4.320 -0.006 0.000 0.212 107 K C 1.638 178.243 176.600 0.009 0.000 1.050 107 K CA 2.311 58.601 56.287 0.005 0.000 0.927 107 K CB 0.017 32.520 32.500 0.005 0.000 0.714 107 K HN 0.475 nan 8.250 nan 0.000 0.447 108 E N 0.338 120.543 120.200 0.008 0.000 2.077 108 E HA -0.123 4.223 4.350 -0.006 0.000 0.193 108 E C 1.833 178.440 176.600 0.013 0.000 0.989 108 E CA 1.375 57.781 56.400 0.010 0.000 0.800 108 E CB -0.080 29.626 29.700 0.009 0.000 0.746 108 E HN 0.219 nan 8.360 nan 0.000 0.452 109 V N 0.590 120.511 119.914 0.012 0.000 2.427 109 V HA -0.214 3.903 4.120 -0.006 0.000 0.248 109 V C 2.367 178.472 176.094 0.019 0.000 1.051 109 V CA 1.642 63.951 62.300 0.015 0.000 1.048 109 V CB -0.442 31.389 31.823 0.012 0.000 0.666 109 V HN 0.273 nan 8.190 nan 0.000 0.456 110 I N 0.685 121.265 120.570 0.017 0.000 2.142 110 I HA -0.269 3.898 4.170 -0.006 0.000 0.240 110 I C 2.247 178.380 176.117 0.026 0.000 1.078 110 I CA 2.204 63.516 61.300 0.021 0.000 1.343 110 I CB -0.542 37.468 38.000 0.016 0.000 1.046 110 I HN 0.366 nan 8.210 nan 0.000 0.405 111 N N 0.006 118.719 118.700 0.022 0.000 2.188 111 N HA -0.224 4.512 4.740 -0.006 0.000 0.184 111 N C 1.848 177.373 175.510 0.024 0.000 1.018 111 N CA 0.729 53.793 53.050 0.023 0.000 0.858 111 N CB -0.086 38.412 38.487 0.019 0.000 0.989 111 N HN 0.351 nan 8.380 nan 0.000 0.426 112 Q N 0.637 120.451 119.800 0.023 0.000 2.167 112 Q HA -0.051 4.286 4.340 -0.006 0.000 0.202 112 Q C 2.027 178.043 176.000 0.028 0.000 0.970 112 Q CA 1.057 56.874 55.803 0.023 0.000 0.855 112 Q CB 0.160 28.910 28.738 0.020 0.000 0.911 112 Q HN 0.239 nan 8.270 nan 0.000 0.438 113 R N -0.903 119.616 120.500 0.032 0.000 2.153 113 R HA -0.023 4.313 4.340 -0.006 0.000 0.218 113 R C 1.990 178.316 176.300 0.044 0.000 1.072 113 R CA 0.583 56.706 56.100 0.039 0.000 0.990 113 R CB 0.202 30.527 30.300 0.043 0.000 0.889 113 R HN 0.102 nan 8.270 nan 0.000 0.452 114 V N 1.571 121.510 119.914 0.041 0.000 2.244 114 V HA -0.251 3.865 4.120 -0.006 0.000 0.244 114 V C 1.616 177.732 176.094 0.036 0.000 1.042 114 V CA 1.903 64.228 62.300 0.042 0.000 1.006 114 V CB -0.484 31.363 31.823 0.040 0.000 0.641 114 V HN 0.423 nan 8.190 nan 0.000 0.446 115 N N -0.025 118.694 118.700 0.031 0.000 2.205 115 N HA -0.206 4.530 4.740 -0.006 0.000 0.186 115 N C 1.852 177.380 175.510 0.031 0.000 1.015 115 N CA 1.184 54.252 53.050 0.029 0.000 0.862 115 N CB -0.380 38.123 38.487 0.026 0.000 0.986 115 N HN 0.457 nan 8.380 nan 0.000 0.429 116 Q N 0.969 120.788 119.800 0.032 0.000 2.083 116 Q HA -0.008 4.328 4.340 -0.006 0.000 0.198 116 Q C 1.906 177.928 176.000 0.037 0.000 0.969 116 Q CA 0.894 56.716 55.803 0.032 0.000 0.838 116 Q CB 0.068 28.826 28.738 0.032 0.000 0.900 116 Q HN 0.176 nan 8.270 nan 0.000 0.436 117 V N 0.790 120.729 119.914 0.042 0.000 2.591 117 V HA -0.098 4.018 4.120 -0.006 0.000 0.249 117 V C 2.349 178.468 176.094 0.042 0.000 1.053 117 V CA 1.334 63.663 62.300 0.048 0.000 1.068 117 V CB -0.789 31.071 31.823 0.061 0.000 0.689 117 V HN 0.339 nan 8.190 nan 0.000 0.462 118 A N -0.233 122.608 122.820 0.036 0.000 2.067 118 A HA -0.195 4.121 4.320 -0.006 0.000 0.219 118 A C 2.116 179.721 177.584 0.036 0.000 1.158 118 A CA 1.738 53.792 52.037 0.029 0.000 0.661 118 A CB -0.330 18.681 19.000 0.020 0.000 0.801 118 A HN 0.535 nan 8.150 nan 0.000 0.452 119 E N -0.095 120.128 120.200 0.038 0.000 2.028 119 E HA -0.143 4.203 4.350 -0.006 0.000 0.191 119 E C 2.041 178.664 176.600 0.039 0.000 0.988 119 E CA 1.911 58.334 56.400 0.040 0.000 0.799 119 E CB -0.265 29.455 29.700 0.033 0.000 0.755 119 E HN 0.510 nan 8.360 nan 0.000 0.447 120 V N -1.083 118.852 119.914 0.035 0.000 2.667 120 V HA -0.074 4.042 4.120 -0.006 0.000 0.252 120 V C 2.000 178.115 176.094 0.036 0.000 1.065 120 V CA 1.243 63.563 62.300 0.033 0.000 1.083 120 V CB -0.550 31.292 31.823 0.031 0.000 0.692 120 V HN 0.168 nan 8.190 nan 0.000 0.468 121 L N -0.365 120.880 121.223 0.038 0.000 2.558 121 L HA 0.204 4.540 4.340 -0.006 0.000 0.225 121 L C 1.318 178.212 176.870 0.040 0.000 1.128 121 L CA 0.503 55.364 54.840 0.036 0.000 0.868 121 L CB -0.521 41.556 42.059 0.030 0.000 1.006 121 L HN 0.419 nan 8.230 nan 0.000 0.454 122 Q N -0.944 118.888 119.800 0.053 0.000 2.493 122 Q HA -0.213 4.123 4.340 -0.006 0.000 0.278 122 Q C 0.332 176.402 176.000 0.116 0.000 1.216 122 Q CA 0.070 55.928 55.803 0.091 0.000 0.875 122 Q CB -1.290 27.500 28.738 0.086 0.000 1.262 122 Q HN 0.241 nan 8.270 nan 0.000 0.468 123 L N -1.463 119.785 121.223 0.042 0.000 2.693 123 L HA 0.278 4.614 4.340 -0.006 0.000 0.235 123 L C 2.012 178.833 176.870 -0.081 0.000 1.127 123 L CA 1.300 56.099 54.840 -0.068 0.000 0.914 123 L CB -0.117 41.906 42.059 -0.061 0.000 1.193 123 L HN 0.403 nan 8.230 nan 0.000 0.502 124 A N -0.007 122.845 122.820 0.053 0.000 2.032 124 A HA -0.227 4.089 4.320 -0.006 0.000 0.221 124 A C 1.979 179.607 177.584 0.074 0.000 1.165 124 A CA 1.999 54.076 52.037 0.067 0.000 0.645 124 A CB -0.756 18.300 19.000 0.094 0.000 0.807 124 A HN 0.668 nan 8.150 nan 0.000 0.453 125 H N -1.773 117.298 119.070 0.002 0.000 2.539 125 H HA 0.310 4.861 4.556 -0.008 0.000 0.269 125 H C 0.887 176.215 175.328 -0.001 0.000 0.980 125 H CA 0.431 56.479 56.048 0.001 0.000 1.152 125 H CB -0.349 29.413 29.762 -0.000 0.000 1.407 125 H HN 0.451 nan 8.280 nan 0.000 0.564 126 L N 0.837 121.821 121.223 -0.399 0.000 2.910 126 L HA 0.128 4.464 4.340 -0.006 0.000 0.252 126 L C 1.479 178.263 176.870 -0.144 0.000 1.195 126 L CA -0.217 54.441 54.840 -0.302 0.000 1.003 126 L CB 0.369 42.187 42.059 -0.403 0.000 1.328 126 L HN 0.048 nan 8.230 nan 0.000 0.540 127 L N 0.326 121.496 121.223 -0.089 0.000 2.131 127 L HA -0.147 4.190 4.340 -0.006 0.000 0.210 127 L C 1.347 178.197 176.870 -0.032 0.000 1.092 127 L CA 1.941 56.754 54.840 -0.045 0.000 0.759 127 L CB -0.133 41.916 42.059 -0.017 0.000 0.903 127 L HN 0.226 nan 8.230 nan 0.000 0.435 128 D N -1.695 118.687 120.400 -0.029 0.000 2.349 128 D HA 0.055 4.692 4.640 -0.006 0.000 0.214 128 D C 0.385 176.670 176.300 -0.024 0.000 1.063 128 D CA 0.032 54.022 54.000 -0.018 0.000 0.847 128 D CB 0.217 41.013 40.800 -0.007 0.000 0.933 128 D HN 0.011 nan 8.370 nan 0.000 0.513 129 R N 1.874 122.350 120.500 -0.039 0.000 2.491 129 R HA 0.126 4.463 4.340 -0.006 0.000 0.283 129 R C 0.595 176.872 176.300 -0.038 0.000 1.072 129 R CA -0.026 56.050 56.100 -0.041 0.000 1.048 129 R CB 0.630 30.893 30.300 -0.062 0.000 0.983 129 R HN 0.237 nan 8.270 nan 0.000 0.450 130 K N 3.273 123.656 120.400 -0.028 0.000 2.154 130 K HA 0.234 4.551 4.320 -0.006 0.000 0.264 130 K C -1.998 174.582 176.600 -0.033 0.000 1.008 130 K CA -1.636 54.635 56.287 -0.027 0.000 0.937 130 K CB 0.680 33.173 32.500 -0.013 0.000 1.002 130 K HN 0.084 nan 8.250 nan 0.000 0.469 131 P HA -0.253 nan 4.420 nan 0.000 0.215 131 P C 0.716 177.996 177.300 -0.033 0.000 1.153 131 P CA 1.688 64.761 63.100 -0.045 0.000 0.853 131 P CB 0.024 31.698 31.700 -0.044 0.000 0.788 132 K N -0.493 119.896 120.400 -0.018 0.000 2.515 132 K HA 0.089 4.405 4.320 -0.006 0.000 0.196 132 K C 1.350 177.943 176.600 -0.012 0.000 1.038 132 K CA 1.219 57.501 56.287 -0.010 0.000 0.967 132 K CB -0.503 31.997 32.500 -0.001 0.000 0.780 132 K HN -0.027 nan 8.250 nan 0.000 0.483 133 A N 1.229 124.038 122.820 -0.018 0.000 2.460 133 A HA 0.338 4.655 4.320 -0.006 0.000 0.258 133 A C 0.156 177.725 177.584 -0.027 0.000 1.300 133 A CA -0.571 51.456 52.037 -0.017 0.000 0.913 133 A CB -0.084 18.907 19.000 -0.015 0.000 1.031 133 A HN 0.208 nan 8.150 nan 0.000 0.512 134 L N -0.710 120.491 121.223 -0.037 0.000 2.299 134 L HA 0.546 4.882 4.340 -0.006 0.000 0.268 134 L C 0.820 177.665 176.870 -0.041 0.000 1.012 134 L CA -0.796 54.014 54.840 -0.051 0.000 0.816 134 L CB 1.693 43.704 42.059 -0.080 0.000 1.355 134 L HN 0.262 nan 8.230 nan 0.000 0.457 135 S N -1.180 114.491 115.700 -0.048 0.000 2.687 135 S HA 0.379 4.846 4.470 -0.006 0.000 0.283 135 S C 0.936 175.495 174.600 -0.067 0.000 1.170 135 S CA -0.127 58.051 58.200 -0.037 0.000 1.008 135 S CB 1.456 64.644 63.200 -0.020 0.000 1.026 135 S HN 0.764 nan 8.310 nan 0.000 0.541 136 G N 1.300 110.080 108.800 -0.034 0.000 2.529 136 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.219 136 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.219 136 G C 1.345 176.164 174.900 -0.135 0.000 1.177 136 G CA 0.885 45.967 45.100 -0.030 0.000 0.773 136 G HN 1.116 nan 8.290 nan 0.000 0.573 137 G N -0.298 108.459 108.800 -0.072 0.000 2.422 137 G HA2 -0.092 3.864 3.960 -0.006 0.000 0.218 137 G HA3 -0.092 3.864 3.960 -0.006 0.000 0.218 137 G C 1.813 176.635 174.900 -0.130 0.000 1.140 137 G CA 1.011 46.065 45.100 -0.078 0.000 0.775 137 G HN 0.527 nan 8.290 nan 0.000 0.545 138 Q N -0.180 119.546 119.800 -0.123 0.000 2.119 138 Q HA 0.001 4.337 4.340 -0.006 0.000 0.201 138 Q C 2.804 178.688 176.000 -0.194 0.000 0.972 138 Q CA 0.748 56.477 55.803 -0.123 0.000 0.847 138 Q CB -0.100 28.583 28.738 -0.092 0.000 0.903 138 Q HN 0.395 nan 8.270 nan 0.000 0.433 139 R N 0.469 120.791 120.500 -0.297 0.000 2.081 139 R HA -0.178 4.159 4.340 -0.006 0.000 0.235 139 R C 2.284 178.230 176.300 -0.590 0.000 1.131 139 R CA 1.369 57.214 56.100 -0.425 0.000 0.960 139 R CB -0.221 29.767 30.300 -0.521 0.000 0.856 139 R HN 0.326 nan 8.270 nan 0.000 0.436 140 Q N 0.857 120.194 119.800 -0.772 0.000 2.135 140 Q HA -0.195 4.141 4.340 -0.006 0.000 0.204 140 Q C 1.920 177.837 176.000 -0.137 0.000 0.981 140 Q CA 1.666 57.183 55.803 -0.477 0.000 0.856 140 Q CB 0.108 28.743 28.738 -0.171 0.000 0.902 140 Q HN 0.217 nan 8.270 nan 0.000 0.425 141 R N -1.001 119.426 120.500 -0.122 0.000 2.115 141 R HA -0.044 4.293 4.340 -0.006 0.000 0.226 141 R C 2.221 178.500 176.300 -0.034 0.000 1.100 141 R CA 1.044 57.118 56.100 -0.043 0.000 0.980 141 R CB -0.011 30.269 30.300 -0.033 0.000 0.875 141 R HN 0.116 nan 8.270 nan 0.000 0.445 142 V N 0.754 120.622 119.914 -0.077 0.000 2.427 142 V HA -0.218 3.898 4.120 -0.006 0.000 0.248 142 V C 2.307 178.394 176.094 -0.012 0.000 1.051 142 V CA 1.965 64.234 62.300 -0.051 0.000 1.048 142 V CB -0.615 31.157 31.823 -0.086 0.000 0.666 142 V HN 0.408 nan 8.190 nan 0.000 0.456 143 A N -0.095 122.722 122.820 -0.006 0.000 1.930 143 A HA -0.140 4.176 4.320 -0.006 0.000 0.217 143 A C 2.169 179.803 177.584 0.084 0.000 1.175 143 A CA 1.707 53.786 52.037 0.069 0.000 0.627 143 A CB -0.484 18.618 19.000 0.171 0.000 0.815 143 A HN 0.511 nan 8.150 nan 0.000 0.443 144 I N -0.322 120.292 120.570 0.072 0.000 2.179 144 I HA -0.192 3.975 4.170 -0.006 0.000 0.242 144 I C 2.741 178.917 176.117 0.099 0.000 1.088 144 I CA 1.138 62.491 61.300 0.089 0.000 1.357 144 I CB -0.707 37.342 38.000 0.081 0.000 1.051 144 I HN 0.384 nan 8.210 nan 0.000 0.409 145 G N 0.560 109.404 108.800 0.073 0.000 2.440 145 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.218 145 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.218 145 G C 1.811 176.769 174.900 0.096 0.000 1.154 145 G CA 0.618 45.764 45.100 0.077 0.000 0.767 145 G HN 0.257 nan 8.290 nan 0.000 0.552 146 R N -0.247 120.310 120.500 0.094 0.000 2.105 146 R HA -0.084 4.252 4.340 -0.006 0.000 0.239 146 R C 2.573 178.947 176.300 0.122 0.000 1.135 146 R CA 1.879 58.050 56.100 0.120 0.000 0.967 146 R CB -0.440 29.930 30.300 0.116 0.000 0.861 146 R HN 0.370 nan 8.270 nan 0.000 0.442 147 T N 1.292 115.913 114.554 0.112 0.000 2.851 147 T HA 0.011 4.358 4.350 -0.006 0.000 0.262 147 T C 1.821 176.620 174.700 0.165 0.000 1.043 147 T CA 0.820 62.972 62.100 0.087 0.000 1.140 147 T CB -0.020 68.896 68.868 0.079 0.000 0.872 147 T HN 0.156 nan 8.240 nan 0.000 0.446 148 L N 0.903 122.277 121.223 0.252 0.000 2.093 148 L HA -0.048 4.288 4.340 -0.006 0.000 0.208 148 L C 2.609 179.616 176.870 0.228 0.000 1.085 148 L CA 0.881 55.919 54.840 0.330 0.000 0.755 148 L CB -0.746 41.442 42.059 0.216 0.000 0.904 148 L HN 0.152 nan 8.230 nan 0.000 0.435 149 V N 0.230 120.234 119.914 0.151 0.000 2.427 149 V HA -0.231 3.886 4.120 -0.006 0.000 0.248 149 V C 2.736 178.889 176.094 0.098 0.000 1.051 149 V CA 1.681 64.050 62.300 0.114 0.000 1.048 149 V CB -0.623 31.259 31.823 0.097 0.000 0.666 149 V HN 0.460 nan 8.190 nan 0.000 0.456 150 A N -1.137 121.733 122.820 0.084 0.000 1.930 150 A HA -0.140 4.177 4.320 -0.006 0.000 0.217 150 A C 1.080 178.669 177.584 0.009 0.000 1.175 150 A CA 0.861 52.917 52.037 0.033 0.000 0.627 150 A CB -0.319 18.684 19.000 0.006 0.000 0.815 150 A HN 0.636 nan 8.150 nan 0.000 0.443 151 E N -0.734 119.489 120.200 0.038 0.000 2.291 151 E HA -0.143 4.203 4.350 -0.006 0.000 0.181 151 E C -2.311 174.218 176.600 -0.118 0.000 1.480 151 E CA 0.156 56.615 56.400 0.099 0.000 0.674 151 E CB -1.403 28.413 29.700 0.194 0.000 1.108 151 E HN 0.501 nan 8.360 nan 0.000 0.357 152 P HA 0.098 nan 4.420 nan 0.000 0.275 152 P C 0.582 177.744 177.300 -0.229 0.000 1.266 152 P CA -0.427 62.464 63.100 -0.348 0.000 0.793 152 P CB 0.722 32.149 31.700 -0.456 0.000 1.074 153 S N -1.324 114.311 115.700 -0.107 0.000 2.382 153 S HA -0.005 4.461 4.470 -0.006 0.000 0.228 153 S C 0.813 175.429 174.600 0.027 0.000 1.027 153 S CA 0.853 59.048 58.200 -0.008 0.000 0.991 153 S CB -0.216 62.983 63.200 -0.003 0.000 0.823 153 S HN 0.265 nan 8.310 nan 0.000 0.469 154 V N 1.835 121.714 119.914 -0.058 0.000 2.588 154 V HA 0.441 4.557 4.120 -0.006 0.000 0.304 154 V C -1.273 174.756 176.094 -0.108 0.000 1.042 154 V CA -0.789 61.511 62.300 -0.000 0.000 0.877 154 V CB 1.516 33.329 31.823 -0.017 0.000 0.996 154 V HN 0.213 nan 8.190 nan 0.000 0.425 155 F N 5.075 124.988 119.950 -0.061 0.000 2.391 155 F HA 0.581 5.104 4.527 -0.006 0.000 0.359 155 F C 0.127 175.837 175.800 -0.150 0.000 1.122 155 F CA -0.419 57.533 58.000 -0.081 0.000 1.120 155 F CB 1.112 40.084 39.000 -0.046 0.000 1.142 155 F HN 0.170 nan 8.300 nan 0.000 0.483 156 L N 5.445 126.634 121.223 -0.057 0.000 2.307 156 L HA 0.579 4.916 4.340 -0.006 0.000 0.284 156 L C -1.077 175.690 176.870 -0.172 0.000 1.023 156 L CA -0.858 53.886 54.840 -0.161 0.000 0.810 156 L CB 1.528 43.455 42.059 -0.220 0.000 1.231 156 L HN 0.422 nan 8.230 nan 0.000 0.423 157 L N 3.102 124.191 121.223 -0.224 0.000 2.406 157 L HA 0.368 4.705 4.340 -0.006 0.000 0.270 157 L C -0.640 176.013 176.870 -0.361 0.000 0.982 157 L CA -0.157 54.522 54.840 -0.269 0.000 0.843 157 L CB 1.663 43.557 42.059 -0.275 0.000 1.225 157 L HN 0.360 nan 8.230 nan 0.000 0.412 158 D N 4.010 124.243 120.400 -0.278 0.000 2.428 158 D HA 0.215 4.851 4.640 -0.006 0.000 0.221 158 D C -0.128 176.055 176.300 -0.195 0.000 1.123 158 D CA 0.043 53.906 54.000 -0.228 0.000 0.869 158 D CB 0.598 41.301 40.800 -0.163 0.000 1.032 158 D HN 0.481 nan 8.370 nan 0.000 0.506 159 Q N 2.464 122.118 119.800 -0.244 0.000 2.437 159 Q HA -0.170 4.166 4.340 -0.006 0.000 0.354 159 Q C -1.715 174.229 176.000 -0.093 0.000 1.402 159 Q CA 0.213 55.920 55.803 -0.160 0.000 1.020 159 Q CB -0.575 28.120 28.738 -0.072 0.000 1.220 159 Q HN 0.504 nan 8.270 nan 0.000 0.368 160 P HA -0.023 nan 4.420 nan 0.000 0.245 160 P C 0.576 177.910 177.300 0.056 0.000 1.206 160 P CA 0.709 63.788 63.100 -0.035 0.000 0.781 160 P CB 0.342 31.986 31.700 -0.093 0.000 0.994 161 L N -0.697 120.568 121.223 0.069 0.000 3.016 161 L HA 0.170 4.507 4.340 -0.006 0.000 0.267 161 L C 2.039 178.967 176.870 0.097 0.000 1.182 161 L CA 0.270 55.170 54.840 0.101 0.000 0.997 161 L CB -0.265 41.875 42.059 0.135 0.000 1.354 161 L HN -0.087 nan 8.230 nan 0.000 0.569 162 S N -0.335 115.424 115.700 0.098 0.000 2.400 162 S HA -0.150 4.316 4.470 -0.006 0.000 0.232 162 S C 0.976 175.636 174.600 0.100 0.000 1.025 162 S CA 1.275 59.537 58.200 0.104 0.000 0.993 162 S CB -0.390 62.873 63.200 0.105 0.000 0.808 162 S HN 0.483 nan 8.310 nan 0.000 0.478 163 N N 0.899 119.665 118.700 0.110 0.000 2.610 163 N HA 0.514 5.250 4.740 -0.006 0.000 0.309 163 N C -1.286 174.262 175.510 0.063 0.000 1.536 163 N CA -0.088 53.019 53.050 0.094 0.000 0.954 163 N CB 0.715 39.281 38.487 0.132 0.000 1.310 163 N HN 0.376 nan 8.380 nan 0.000 0.502 164 L N 0.178 121.435 121.223 0.057 0.000 2.370 164 L HA 0.444 4.781 4.340 -0.006 0.000 0.266 164 L C -0.227 176.665 176.870 0.037 0.000 1.002 164 L CA -1.298 53.567 54.840 0.042 0.000 0.818 164 L CB 1.866 43.952 42.059 0.045 0.000 1.325 164 L HN 0.242 nan 8.230 nan 0.000 0.418 165 D N 1.540 121.957 120.400 0.028 0.000 2.378 165 D HA 0.001 4.637 4.640 -0.006 0.000 0.238 165 D C 0.946 177.259 176.300 0.022 0.000 1.180 165 D CA 0.049 54.063 54.000 0.022 0.000 0.895 165 D CB 1.351 42.161 40.800 0.017 0.000 1.192 165 D HN 0.613 nan 8.370 nan 0.000 0.438 166 A N 1.770 124.600 122.820 0.016 0.000 1.892 166 A HA -0.143 4.173 4.320 -0.006 0.000 0.218 166 A C 2.246 179.836 177.584 0.011 0.000 1.188 166 A CA 2.926 54.970 52.037 0.013 0.000 0.631 166 A CB -1.059 17.945 19.000 0.006 0.000 0.822 166 A HN 0.754 nan 8.150 nan 0.000 0.447 167 A N -1.016 121.809 122.820 0.009 0.000 1.873 167 A HA 0.050 4.366 4.320 -0.006 0.000 0.215 167 A C 2.124 179.715 177.584 0.011 0.000 1.186 167 A CA 1.643 53.684 52.037 0.007 0.000 0.616 167 A CB -0.606 18.396 19.000 0.004 0.000 0.823 167 A HN 0.637 nan 8.150 nan 0.000 0.442 168 L N 0.008 121.241 121.223 0.017 0.000 2.083 168 L HA -0.089 4.248 4.340 -0.006 0.000 0.209 168 L C 2.431 179.319 176.870 0.029 0.000 1.083 168 L CA 2.175 57.029 54.840 0.022 0.000 0.752 168 L CB -0.651 41.423 42.059 0.025 0.000 0.899 168 L HN 0.484 nan 8.230 nan 0.000 0.433 169 R N -1.128 119.392 120.500 0.032 0.000 2.091 169 R HA -0.154 4.182 4.340 -0.006 0.000 0.238 169 R C 2.016 178.336 176.300 0.033 0.000 1.136 169 R CA 1.972 58.097 56.100 0.043 0.000 0.959 169 R CB -0.265 30.062 30.300 0.045 0.000 0.856 169 R HN 0.347 nan 8.270 nan 0.000 0.437 170 V N 0.984 120.908 119.914 0.017 0.000 2.307 170 V HA -0.241 3.875 4.120 -0.006 0.000 0.245 170 V C 2.336 178.431 176.094 0.001 0.000 1.045 170 V CA 1.880 64.181 62.300 0.002 0.000 1.024 170 V CB -0.548 31.272 31.823 -0.005 0.000 0.651 170 V HN 0.433 nan 8.190 nan 0.000 0.449 171 Q N -0.937 118.867 119.800 0.008 0.000 2.096 171 Q HA -0.212 4.124 4.340 -0.006 0.000 0.204 171 Q C 2.342 178.351 176.000 0.014 0.000 0.982 171 Q CA 1.591 57.399 55.803 0.008 0.000 0.850 171 Q CB -0.228 28.518 28.738 0.013 0.000 0.901 171 Q HN 0.454 nan 8.270 nan 0.000 0.422 172 M N -0.097 119.519 119.600 0.028 0.000 2.175 172 M HA -0.116 4.361 4.480 -0.006 0.000 0.264 172 M C 2.018 178.342 176.300 0.039 0.000 1.063 172 M CA 1.371 56.697 55.300 0.044 0.000 1.119 172 M CB -0.907 31.732 32.600 0.066 0.000 1.377 172 M HN 0.172 nan 8.290 nan 0.000 0.415 173 R N 0.440 120.954 120.500 0.024 0.000 2.105 173 R HA -0.148 4.188 4.340 -0.006 0.000 0.239 173 R C 1.917 178.181 176.300 -0.061 0.000 1.135 173 R CA 1.221 57.309 56.100 -0.020 0.000 0.967 173 R CB -0.056 30.224 30.300 -0.033 0.000 0.861 173 R HN 0.239 nan 8.270 nan 0.000 0.442 174 I N 1.111 121.657 120.570 -0.039 0.000 2.286 174 I HA -0.179 3.987 4.170 -0.006 0.000 0.245 174 I C 2.114 178.213 176.117 -0.031 0.000 1.104 174 I CA 1.192 62.465 61.300 -0.044 0.000 1.397 174 I CB -1.056 36.927 38.000 -0.029 0.000 1.072 174 I HN 0.116 nan 8.210 nan 0.000 0.417 175 E N 0.553 120.749 120.200 -0.007 0.000 2.150 175 E HA -0.110 4.237 4.350 -0.006 0.000 0.193 175 E C 2.303 178.910 176.600 0.011 0.000 0.985 175 E CA 0.802 57.206 56.400 0.006 0.000 0.814 175 E CB -0.013 29.701 29.700 0.022 0.000 0.752 175 E HN 0.351 nan 8.360 nan 0.000 0.466 176 I N 0.501 121.082 120.570 0.018 0.000 2.202 176 I HA -0.174 3.992 4.170 -0.006 0.000 0.242 176 I C 2.476 178.594 176.117 0.003 0.000 1.091 176 I CA 0.888 62.214 61.300 0.043 0.000 1.368 176 I CB -1.295 36.769 38.000 0.106 0.000 1.058 176 I HN 0.032 nan 8.210 nan 0.000 0.410 177 S N 0.612 116.258 115.700 -0.091 0.000 2.382 177 S HA -0.170 4.296 4.470 -0.006 0.000 0.228 177 S C 2.180 176.766 174.600 -0.023 0.000 1.027 177 S CA 1.269 59.389 58.200 -0.132 0.000 0.991 177 S CB -0.097 62.997 63.200 -0.176 0.000 0.823 177 S HN 0.353 nan 8.310 nan 0.000 0.469 178 R N 0.038 120.526 120.500 -0.019 0.000 2.090 178 R HA 0.115 4.452 4.340 -0.006 0.000 0.228 178 R C 2.185 178.483 176.300 -0.003 0.000 1.110 178 R CA 0.964 57.058 56.100 -0.010 0.000 0.973 178 R CB -0.263 30.030 30.300 -0.011 0.000 0.869 178 R HN 0.357 nan 8.270 nan 0.000 0.440 179 L N 0.204 121.426 121.223 -0.001 0.000 2.156 179 L HA -0.182 4.154 4.340 -0.006 0.000 0.208 179 L C 2.453 179.309 176.870 -0.023 0.000 1.095 179 L CA 1.583 56.406 54.840 -0.029 0.000 0.770 179 L CB -0.995 41.019 42.059 -0.074 0.000 0.914 179 L HN 0.413 nan 8.230 nan 0.000 0.439 180 H N 1.563 120.601 119.070 -0.054 0.000 2.389 180 H HA -0.185 4.369 4.556 -0.004 0.000 0.299 180 H C 2.026 177.357 175.328 0.006 0.000 1.081 180 H CA 1.858 57.909 56.048 0.005 0.000 1.345 180 H CB 0.414 30.253 29.762 0.129 0.000 1.393 180 H HN 0.414 nan 8.280 nan 0.000 0.520 181 K N 0.301 120.628 120.400 -0.122 0.000 2.305 181 K HA -0.040 4.276 4.320 -0.006 0.000 0.199 181 K C 2.344 178.881 176.600 -0.105 0.000 1.047 181 K CA 0.444 56.635 56.287 -0.160 0.000 0.976 181 K CB 0.080 32.540 32.500 -0.067 0.000 0.765 181 K HN 0.097 nan 8.250 nan 0.000 0.474 182 R N 0.680 121.140 120.500 -0.067 0.000 2.100 182 R HA 0.151 4.487 4.340 -0.006 0.000 0.220 182 R C 1.938 178.218 176.300 -0.033 0.000 1.091 182 R CA 0.567 56.644 56.100 -0.039 0.000 0.986 182 R CB 0.088 30.377 30.300 -0.019 0.000 0.888 182 R HN 0.239 nan 8.270 nan 0.000 0.444 183 L N -1.302 119.896 121.223 -0.042 0.000 2.316 183 L HA 0.248 4.584 4.340 -0.006 0.000 0.207 183 L C 1.125 177.983 176.870 -0.020 0.000 1.070 183 L CA 0.628 55.464 54.840 -0.007 0.000 0.820 183 L CB 0.219 42.293 42.059 0.025 0.000 0.992 183 L HN 0.505 nan 8.230 nan 0.000 0.466 184 G N 1.208 109.950 108.800 -0.095 0.000 2.198 184 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.260 184 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.260 184 G C 0.112 175.014 174.900 0.005 0.000 1.025 184 G CA -0.087 44.944 45.100 -0.116 0.000 0.769 184 G HN 0.162 nan 8.290 nan 0.000 0.507 185 R N 0.326 120.869 120.500 0.072 0.000 2.410 185 R HA 0.392 4.728 4.340 -0.006 0.000 0.288 185 R C 0.438 176.871 176.300 0.222 0.000 1.051 185 R CA -0.256 55.955 56.100 0.184 0.000 1.021 185 R CB 0.431 30.937 30.300 0.344 0.000 1.032 185 R HN 0.188 nan 8.270 nan 0.000 0.481 186 T N 4.128 118.798 114.554 0.193 0.000 2.831 186 T HA 0.111 4.457 4.350 -0.006 0.000 0.291 186 T C 0.595 175.363 174.700 0.113 0.000 0.981 186 T CA 0.555 62.742 62.100 0.146 0.000 1.174 186 T CB 0.124 69.052 68.868 0.101 0.000 0.929 186 T HN 0.241 nan 8.240 nan 0.000 0.532 187 M N 4.254 123.828 119.600 -0.043 0.000 2.197 187 M HA 0.443 4.920 4.480 -0.006 0.000 0.301 187 M C -1.038 175.010 176.300 -0.421 0.000 0.987 187 M CA -0.775 54.370 55.300 -0.259 0.000 0.921 187 M CB 1.755 34.001 32.600 -0.590 0.000 1.569 187 M HN 0.381 nan 8.290 nan 0.000 0.431 188 I N 3.163 123.548 120.570 -0.308 0.000 2.377 188 I HA 0.373 4.539 4.170 -0.006 0.000 0.293 188 I C -1.115 174.804 176.117 -0.330 0.000 0.987 188 I CA -0.379 60.694 61.300 -0.379 0.000 1.185 188 I CB 1.213 38.928 38.000 -0.475 0.000 1.341 188 I HN 0.494 nan 8.210 nan 0.000 0.455 189 Y N 5.800 125.848 120.300 -0.421 0.000 2.346 189 Y HA 0.662 5.202 4.550 -0.017 0.000 0.332 189 Y C -1.100 174.731 175.900 -0.115 0.000 0.985 189 Y CA -0.846 57.117 58.100 -0.227 0.000 1.112 189 Y CB 1.502 39.891 38.460 -0.118 0.000 1.170 189 Y HN 0.285 nan 8.280 nan 0.000 0.447 190 V N 5.278 125.037 119.914 -0.259 0.000 2.427 190 V HA 0.665 4.781 4.120 -0.006 0.000 0.286 190 V C -0.117 175.881 176.094 -0.160 0.000 1.034 190 V CA -0.301 61.928 62.300 -0.118 0.000 0.893 190 V CB 1.427 33.159 31.823 -0.151 0.000 0.982 190 V HN 0.831 nan 8.190 nan 0.000 0.452 191 T N 2.053 116.610 114.554 0.005 0.000 2.885 191 T HA 0.392 4.738 4.350 -0.006 0.000 0.322 191 T C -0.109 174.593 174.700 0.003 0.000 1.387 191 T CA -0.446 61.676 62.100 0.036 0.000 1.041 191 T CB 1.441 70.494 68.868 0.309 0.000 1.287 191 T HN 0.729 nan 8.240 nan 0.000 0.491 192 H N 1.442 120.597 119.070 0.141 0.000 2.648 192 H HA 0.263 4.809 4.556 -0.016 0.000 0.265 192 H C -0.072 175.297 175.328 0.069 0.000 0.961 192 H CA 0.037 56.157 56.048 0.120 0.000 1.185 192 H CB 0.455 30.274 29.762 0.096 0.000 1.449 192 H HN 0.542 nan 8.280 nan 0.000 0.523 193 D N 1.366 121.877 120.400 0.185 0.000 2.336 193 D HA 0.020 4.656 4.640 -0.006 0.000 0.249 193 D C 1.242 177.593 176.300 0.085 0.000 1.213 193 D CA -0.092 53.976 54.000 0.113 0.000 0.870 193 D CB 0.882 41.748 40.800 0.110 0.000 1.076 193 D HN 0.004 nan 8.370 nan 0.000 0.483 194 Q N 2.453 122.272 119.800 0.033 0.000 2.112 194 Q HA -0.136 4.200 4.340 -0.006 0.000 0.206 194 Q C 1.948 177.950 176.000 0.004 0.000 0.987 194 Q CA 1.116 56.924 55.803 0.008 0.000 0.858 194 Q CB -0.154 28.559 28.738 -0.041 0.000 0.905 194 Q HN 0.480 nan 8.270 nan 0.000 0.420 195 V N 1.440 121.350 119.914 -0.006 0.000 2.287 195 V HA -0.265 3.851 4.120 -0.006 0.000 0.248 195 V C 2.145 178.225 176.094 -0.025 0.000 1.053 195 V CA 2.038 64.323 62.300 -0.024 0.000 1.027 195 V CB -0.611 31.199 31.823 -0.023 0.000 0.646 195 V HN 0.377 nan 8.190 nan 0.000 0.447 196 E N 0.281 120.486 120.200 0.008 0.000 2.085 196 E HA -0.223 4.124 4.350 -0.006 0.000 0.194 196 E C 2.348 178.924 176.600 -0.041 0.000 0.994 196 E CA 1.369 57.764 56.400 -0.010 0.000 0.801 196 E CB -0.385 29.379 29.700 0.107 0.000 0.743 196 E HN 0.607 nan 8.360 nan 0.000 0.453 197 A N 1.266 124.109 122.820 0.040 0.000 1.883 197 A HA -0.213 4.104 4.320 -0.006 0.000 0.217 197 A C 2.173 179.766 177.584 0.014 0.000 1.186 197 A CA 1.541 53.618 52.037 0.067 0.000 0.624 197 A CB -0.337 18.736 19.000 0.121 0.000 0.822 197 A HN 0.124 nan 8.150 nan 0.000 0.444 198 M N 0.083 119.677 119.600 -0.011 0.000 2.200 198 M HA -0.083 4.394 4.480 -0.006 0.000 0.265 198 M C 2.244 178.503 176.300 -0.070 0.000 1.066 198 M CA 2.103 57.384 55.300 -0.031 0.000 1.127 198 M CB -1.768 30.799 32.600 -0.055 0.000 1.379 198 M HN 0.691 nan 8.290 nan 0.000 0.420 199 T N -2.321 112.170 114.554 -0.104 0.000 3.067 199 T HA 0.170 4.517 4.350 -0.006 0.000 0.257 199 T C 1.890 176.450 174.700 -0.233 0.000 1.105 199 T CA 0.373 62.389 62.100 -0.139 0.000 1.104 199 T CB -0.138 68.656 68.868 -0.125 0.000 0.925 199 T HN 0.271 nan 8.240 nan 0.000 0.498 200 L N 0.426 121.456 121.223 -0.322 0.000 2.316 200 L HA 0.489 4.825 4.340 -0.006 0.000 0.207 200 L C 1.659 178.138 176.870 -0.651 0.000 1.070 200 L CA -0.048 54.400 54.840 -0.654 0.000 0.820 200 L CB -0.256 41.283 42.059 -0.866 0.000 0.992 200 L HN 0.263 nan 8.230 nan 0.000 0.466 201 A N -0.094 122.591 122.820 -0.226 0.000 2.354 201 A HA 0.101 4.418 4.320 -0.006 0.000 0.269 201 A C 0.373 177.971 177.584 0.024 0.000 1.109 201 A CA -0.335 51.721 52.037 0.033 0.000 0.800 201 A CB 0.289 19.370 19.000 0.135 0.000 1.045 201 A HN 0.158 nan 8.150 nan 0.000 0.489 202 D N 0.217 120.680 120.400 0.105 0.000 2.249 202 D HA 0.049 4.685 4.640 -0.006 0.000 0.205 202 D C 0.370 176.747 176.300 0.129 0.000 0.962 202 D CA 1.271 55.340 54.000 0.114 0.000 0.860 202 D CB 0.383 41.278 40.800 0.159 0.000 0.955 202 D HN 0.574 nan 8.370 nan 0.000 0.505 203 K N 0.552 121.044 120.400 0.152 0.000 2.525 203 K HA 0.413 4.729 4.320 -0.006 0.000 0.254 203 K C -1.632 175.069 176.600 0.168 0.000 0.934 203 K CA -0.478 55.899 56.287 0.150 0.000 0.802 203 K CB 1.916 34.505 32.500 0.148 0.000 1.295 203 K HN -0.195 nan 8.250 nan 0.000 0.433 204 I N 3.573 124.234 120.570 0.151 0.000 2.474 204 I HA 0.339 4.506 4.170 -0.006 0.000 0.294 204 I C -0.578 175.608 176.117 0.116 0.000 1.005 204 I CA -1.295 60.103 61.300 0.163 0.000 1.113 204 I CB 2.104 40.200 38.000 0.161 0.000 1.289 204 I HN 0.204 nan 8.210 nan 0.000 0.436 205 V N 6.781 126.743 119.914 0.079 0.000 2.357 205 V HA 0.290 4.406 4.120 -0.006 0.000 0.284 205 V C 0.022 176.080 176.094 -0.060 0.000 1.018 205 V CA -0.705 61.548 62.300 -0.078 0.000 0.841 205 V CB 1.660 33.250 31.823 -0.388 0.000 0.991 205 V HN 0.394 nan 8.190 nan 0.000 0.437 206 V N 7.003 126.914 119.914 -0.006 0.000 2.406 206 V HA 0.421 4.537 4.120 -0.006 0.000 0.272 206 V C -0.004 176.068 176.094 -0.036 0.000 1.043 206 V CA -0.302 62.015 62.300 0.029 0.000 0.915 206 V CB 1.274 33.174 31.823 0.128 0.000 0.988 206 V HN 0.623 nan 8.190 nan 0.000 0.466 207 L N 4.368 125.542 121.223 -0.082 0.000 2.317 207 L HA 0.638 4.975 4.340 -0.006 0.000 0.281 207 L C -0.553 176.234 176.870 -0.138 0.000 1.024 207 L CA -0.323 54.444 54.840 -0.122 0.000 0.810 207 L CB 1.876 43.859 42.059 -0.127 0.000 1.240 207 L HN 0.552 nan 8.230 nan 0.000 0.427 208 D N 2.966 123.204 120.400 -0.269 0.000 2.542 208 D HA 0.431 5.067 4.640 -0.006 0.000 0.252 208 D C 0.276 176.379 176.300 -0.328 0.000 1.222 208 D CA -0.102 53.580 54.000 -0.529 0.000 0.895 208 D CB 1.791 41.952 40.800 -1.065 0.000 1.207 208 D HN 0.686 nan 8.370 nan 0.000 0.558 209 A N 2.939 125.626 122.820 -0.221 0.000 2.748 209 A HA -0.012 4.304 4.320 -0.006 0.000 0.297 209 A C 1.550 179.076 177.584 -0.098 0.000 1.508 209 A CA 2.223 54.181 52.037 -0.130 0.000 0.799 209 A CB -1.829 17.086 19.000 -0.142 0.000 1.011 209 A HN 1.658 nan 8.150 nan 0.000 0.500 210 G N -1.865 106.882 108.800 -0.088 0.000 2.659 210 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.212 210 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.212 210 G C 0.309 175.153 174.900 -0.092 0.000 1.226 210 G CA 0.297 45.356 45.100 -0.067 0.000 0.739 210 G HN 1.214 nan 8.290 nan 0.000 0.528 211 R N 0.715 121.145 120.500 -0.117 0.000 2.594 211 R HA 0.457 4.794 4.340 -0.006 0.000 0.272 211 R C 0.167 176.385 176.300 -0.138 0.000 1.074 211 R CA -0.180 55.849 56.100 -0.119 0.000 1.105 211 R CB 1.293 31.520 30.300 -0.122 0.000 1.008 211 R HN 0.158 nan 8.270 nan 0.000 0.472 212 V N 2.723 122.568 119.914 -0.116 0.000 2.521 212 V HA 0.011 4.127 4.120 -0.006 0.000 0.286 212 V C 1.181 177.221 176.094 -0.090 0.000 1.034 212 V CA 0.583 62.814 62.300 -0.114 0.000 1.045 212 V CB 0.956 32.717 31.823 -0.102 0.000 0.974 212 V HN 1.002 nan 8.190 nan 0.000 0.480 213 A N 4.244 127.021 122.820 -0.072 0.000 1.887 213 A HA 0.160 4.477 4.320 -0.006 0.000 0.212 213 A C 0.853 178.461 177.584 0.040 0.000 1.198 213 A CA 0.735 52.761 52.037 -0.019 0.000 0.628 213 A CB 0.164 19.201 19.000 0.061 0.000 0.847 213 A HN 0.759 nan 8.150 nan 0.000 0.449 214 Q N -1.664 118.164 119.800 0.046 0.000 2.594 214 Q HA 0.526 4.863 4.340 -0.006 0.000 0.278 214 Q C -2.395 173.633 176.000 0.048 0.000 0.961 214 Q CA -0.464 55.378 55.803 0.065 0.000 0.844 214 Q CB 2.065 30.872 28.738 0.116 0.000 1.475 214 Q HN 0.137 nan 8.270 nan 0.000 0.389 215 V N 1.436 121.383 119.914 0.055 0.000 2.709 215 V HA 0.986 5.102 4.120 -0.006 0.000 0.308 215 V C 0.067 176.213 176.094 0.088 0.000 1.062 215 V CA 0.342 62.674 62.300 0.054 0.000 0.901 215 V CB 1.642 33.480 31.823 0.027 0.000 1.003 215 V HN 0.953 nan 8.190 nan 0.000 0.425 216 G N 3.444 112.307 108.800 0.105 0.000 2.315 216 G HA2 0.291 4.247 3.960 -0.006 0.000 0.294 216 G HA3 0.291 4.247 3.960 -0.006 0.000 0.294 216 G C -1.560 173.419 174.900 0.132 0.000 1.300 216 G CA -0.983 44.191 45.100 0.123 0.000 0.843 216 G HN 0.523 nan 8.290 nan 0.000 0.527 217 K N 0.787 121.269 120.400 0.137 0.000 2.258 217 K HA 0.253 4.570 4.320 -0.006 0.000 0.264 217 K C -1.523 175.161 176.600 0.141 0.000 1.007 217 K CA -1.265 55.100 56.287 0.131 0.000 0.941 217 K CB 1.455 34.029 32.500 0.124 0.000 0.966 217 K HN 0.054 nan 8.250 nan 0.000 0.480 218 P HA -0.212 nan 4.420 nan 0.000 0.213 218 P C 0.996 178.379 177.300 0.138 0.000 1.176 218 P CA 1.473 64.636 63.100 0.105 0.000 0.919 218 P CB 0.116 31.847 31.700 0.052 0.000 0.791 219 L N -0.937 120.372 121.223 0.143 0.000 2.201 219 L HA -0.111 4.225 4.340 -0.006 0.000 0.212 219 L C 2.478 179.553 176.870 0.341 0.000 1.105 219 L CA 1.532 56.504 54.840 0.221 0.000 0.775 219 L CB -1.190 41.014 42.059 0.241 0.000 0.913 219 L HN 0.005 nan 8.230 nan 0.000 0.440 220 E N 0.244 120.621 120.200 0.294 0.000 2.077 220 E HA -0.201 4.145 4.350 -0.006 0.000 0.193 220 E C 2.195 179.000 176.600 0.341 0.000 0.989 220 E CA 1.133 57.744 56.400 0.352 0.000 0.800 220 E CB -0.026 29.830 29.700 0.261 0.000 0.746 220 E HN 0.481 nan 8.360 nan 0.000 0.452 221 L N -0.357 121.022 121.223 0.259 0.000 2.109 221 L HA -0.117 4.220 4.340 -0.006 0.000 0.207 221 L C 2.461 179.450 176.870 0.197 0.000 1.086 221 L CA 0.872 55.847 54.840 0.225 0.000 0.760 221 L CB -0.609 41.565 42.059 0.191 0.000 0.910 221 L HN 0.233 nan 8.230 nan 0.000 0.437 222 Y N 0.434 120.761 120.300 0.046 0.000 2.114 222 Y HA -0.267 4.277 4.550 -0.010 0.000 0.284 222 Y C 2.919 178.770 175.900 -0.082 0.000 1.143 222 Y CA 1.809 59.869 58.100 -0.066 0.000 1.135 222 Y CB -0.187 38.169 38.460 -0.172 0.000 0.980 222 Y HN 0.136 nan 8.280 nan 0.000 0.499 223 H N -1.727 117.398 119.070 0.092 0.000 2.363 223 H HA -0.031 4.524 4.556 -0.002 0.000 0.301 223 H C -0.255 174.875 175.328 -0.330 0.000 1.074 223 H CA 1.464 57.359 56.048 -0.254 0.000 1.354 223 H CB -0.268 29.125 29.762 -0.615 0.000 1.397 223 H HN 0.284 nan 8.280 nan 0.000 0.516 224 Y N 0.677 121.187 120.300 0.351 0.000 2.863 224 Y HA 0.341 4.889 4.550 -0.003 0.000 0.348 224 Y C -2.383 173.653 175.900 0.227 0.000 1.028 224 Y CA -3.179 55.085 58.100 0.274 0.000 1.213 224 Y CB 0.834 39.416 38.460 0.204 0.000 1.120 224 Y HN 0.033 nan 8.280 nan 0.000 0.598 225 P HA 0.225 nan 4.420 nan 0.000 0.277 225 P C 0.501 177.981 177.300 0.300 0.000 1.240 225 P CA -0.099 63.162 63.100 0.269 0.000 0.798 225 P CB 1.550 33.382 31.700 0.221 0.000 0.979 226 A N 1.810 124.777 122.820 0.245 0.000 1.930 226 A HA 0.007 4.323 4.320 -0.006 0.000 0.215 226 A C 0.772 178.506 177.584 0.251 0.000 1.176 226 A CA 1.504 53.670 52.037 0.215 0.000 0.632 226 A CB -0.661 18.434 19.000 0.158 0.000 0.819 226 A HN 0.702 nan 8.150 nan 0.000 0.445 227 D N -3.439 117.123 120.400 0.270 0.000 2.664 227 D HA 0.163 4.800 4.640 -0.006 0.000 0.292 227 D C 0.558 176.903 176.300 0.074 0.000 1.214 227 D CA -0.669 53.489 54.000 0.263 0.000 0.932 227 D CB 0.547 41.435 40.800 0.147 0.000 1.420 227 D HN -0.058 nan 8.370 nan 0.000 0.471 228 R N -0.792 119.513 120.500 -0.325 0.000 2.117 228 R HA -0.151 4.186 4.340 -0.006 0.000 0.243 228 R C 2.020 178.058 176.300 -0.436 0.000 1.143 228 R CA 1.478 56.990 56.100 -0.980 0.000 0.968 228 R CB -0.467 29.299 30.300 -0.890 0.000 0.863 228 R HN 0.418 nan 8.270 nan 0.000 0.444 229 F N 0.412 120.201 119.950 -0.269 0.000 2.051 229 F HA -0.208 4.318 4.527 -0.000 0.000 0.296 229 F C 2.008 177.807 175.800 -0.001 0.000 1.122 229 F CA 1.714 59.638 58.000 -0.127 0.000 1.201 229 F CB -0.575 38.364 39.000 -0.101 0.000 0.978 229 F HN -0.216 nan 8.300 nan 0.000 0.472 230 V N 0.937 120.919 119.914 0.113 0.000 2.324 230 V HA -0.365 3.752 4.120 -0.006 0.000 0.250 230 V C 2.743 178.850 176.094 0.022 0.000 1.060 230 V CA 1.903 64.252 62.300 0.081 0.000 1.042 230 V CB -1.837 30.097 31.823 0.185 0.000 0.650 230 V HN 0.540 nan 8.190 nan 0.000 0.450 231 A N 0.506 123.339 122.820 0.021 0.000 1.902 231 A HA -0.089 4.227 4.320 -0.006 0.000 0.217 231 A C 2.394 179.987 177.584 0.015 0.000 1.181 231 A CA 2.003 54.041 52.037 0.002 0.000 0.623 231 A CB -1.099 17.965 19.000 0.106 0.000 0.818 231 A HN 0.551 nan 8.150 nan 0.000 0.443 232 G N -2.242 106.610 108.800 0.086 0.000 2.464 232 G HA2 -0.045 3.911 3.960 -0.006 0.000 0.217 232 G HA3 -0.045 3.911 3.960 -0.006 0.000 0.217 232 G C 1.365 176.239 174.900 -0.045 0.000 1.138 232 G CA 0.921 46.100 45.100 0.131 0.000 0.793 232 G HN 0.449 nan 8.290 nan 0.000 0.539 233 F N 0.884 120.644 119.950 -0.317 0.000 2.270 233 F HA 0.398 4.933 4.527 0.014 0.000 0.295 233 F C 0.992 176.704 175.800 -0.147 0.000 1.087 233 F CA -0.272 57.535 58.000 -0.322 0.000 1.365 233 F CB 0.200 38.853 39.000 -0.577 0.000 1.056 233 F HN -0.148 nan 8.300 nan 0.000 0.506 234 I N 0.741 121.267 120.570 -0.073 0.000 2.365 234 I HA 0.502 4.668 4.170 -0.006 0.000 0.291 234 I C 0.139 176.205 176.117 -0.085 0.000 1.004 234 I CA -0.006 61.252 61.300 -0.069 0.000 1.311 234 I CB 0.683 38.727 38.000 0.074 0.000 1.401 234 I HN 0.224 nan 8.210 nan 0.000 0.491 235 G N 3.357 112.116 108.800 -0.069 0.000 2.957 235 G HA2 -0.087 3.869 3.960 -0.006 0.000 0.636 235 G HA3 -0.087 3.869 3.960 -0.006 0.000 0.636 235 G C -0.013 174.826 174.900 -0.101 0.000 1.401 235 G CA -0.118 44.957 45.100 -0.042 0.000 0.941 235 G HN 0.616 nan 8.290 nan 0.000 0.610 236 S N 1.488 117.143 115.700 -0.075 0.000 2.456 236 S HA -0.043 4.423 4.470 -0.006 0.000 0.232 236 S C -0.234 174.305 174.600 -0.103 0.000 1.046 236 S CA 2.377 60.523 58.200 -0.091 0.000 1.175 236 S CB -0.796 62.357 63.200 -0.079 0.000 1.129 236 S HN 0.716 nan 8.310 nan 0.000 0.420 237 P HA 0.348 nan 4.420 nan 0.000 0.279 237 P C -0.912 176.316 177.300 -0.119 0.000 1.252 237 P CA -0.486 62.553 63.100 -0.101 0.000 0.811 237 P CB 0.437 32.072 31.700 -0.108 0.000 1.035 238 K N 1.393 121.731 120.400 -0.103 0.000 2.436 238 K HA 0.123 4.439 4.320 -0.006 0.000 0.275 238 K C 0.457 176.950 176.600 -0.179 0.000 0.999 238 K CA -0.252 55.969 56.287 -0.110 0.000 0.980 238 K CB 0.152 32.630 32.500 -0.037 0.000 0.919 238 K HN 0.501 nan 8.250 nan 0.000 0.484 239 M N 4.297 123.737 119.600 -0.267 0.000 2.248 239 M HA -0.033 4.443 4.480 -0.006 0.000 0.345 239 M C -0.469 175.418 176.300 -0.688 0.000 1.243 239 M CA 0.234 55.256 55.300 -0.463 0.000 1.090 239 M CB 0.357 32.618 32.600 -0.564 0.000 1.683 239 M HN 0.563 nan 8.290 nan 0.000 0.450 240 N N 4.507 122.907 118.700 -0.500 0.000 2.518 240 N HA 0.244 4.981 4.740 -0.006 0.000 0.266 240 N C -1.626 173.548 175.510 -0.560 0.000 1.196 240 N CA 0.491 53.317 53.050 -0.375 0.000 0.947 240 N CB 0.501 38.896 38.487 -0.154 0.000 1.098 240 N HN 0.422 nan 8.380 nan 0.000 0.450 241 F N 1.600 121.574 119.950 0.039 0.000 2.477 241 F HA 0.432 4.955 4.527 -0.007 0.000 0.335 241 F C -0.289 175.546 175.800 0.058 0.000 1.130 241 F CA -0.792 57.245 58.000 0.061 0.000 0.948 241 F CB 1.164 40.178 39.000 0.024 0.000 1.154 241 F HN 0.096 nan 8.300 nan 0.000 0.439 242 L N 5.210 126.579 121.223 0.244 0.000 2.346 242 L HA 0.638 4.975 4.340 -0.006 0.000 0.276 242 L C -2.509 174.446 176.870 0.141 0.000 1.006 242 L CA -1.931 52.999 54.840 0.149 0.000 0.817 242 L CB 1.620 43.737 42.059 0.096 0.000 1.272 242 L HN 0.300 nan 8.230 nan 0.000 0.421 243 P HA 0.289 nan 4.420 nan 0.000 0.276 243 P C -1.073 176.260 177.300 0.055 0.000 1.243 243 P CA -0.354 62.791 63.100 0.076 0.000 0.768 243 P CB 1.017 32.749 31.700 0.054 0.000 0.856 244 V N 0.603 120.546 119.914 0.049 0.000 3.074 244 V HA 0.670 4.787 4.120 -0.006 0.000 0.314 244 V C -0.644 175.454 176.094 0.006 0.000 1.117 244 V CA -0.997 61.315 62.300 0.021 0.000 1.014 244 V CB 2.738 34.571 31.823 0.017 0.000 1.057 244 V HN 0.165 nan 8.190 nan 0.000 0.438 245 K N 1.650 122.039 120.400 -0.018 0.000 2.394 245 K HA 0.523 4.839 4.320 -0.006 0.000 0.260 245 K C -1.037 175.530 176.600 -0.054 0.000 0.967 245 K CA -0.595 55.676 56.287 -0.027 0.000 0.855 245 K CB 2.005 34.489 32.500 -0.027 0.000 1.101 245 K HN 0.681 nan 8.250 nan 0.000 0.433 246 V N 4.285 124.170 119.914 -0.047 0.000 2.377 246 V HA -0.058 4.058 4.120 -0.006 0.000 0.254 246 V C 1.806 177.851 176.094 -0.081 0.000 1.060 246 V CA 0.387 62.644 62.300 -0.071 0.000 1.068 246 V CB -0.439 31.360 31.823 -0.040 0.000 1.113 246 V HN 0.848 nan 8.190 nan 0.000 0.484 247 T N 1.701 116.176 114.554 -0.132 0.000 2.851 247 T HA 0.334 4.681 4.350 -0.006 0.000 0.262 247 T C 0.697 175.333 174.700 -0.106 0.000 1.043 247 T CA 0.717 62.746 62.100 -0.119 0.000 1.140 247 T CB 0.304 69.082 68.868 -0.149 0.000 0.872 247 T HN 0.900 nan 8.240 nan 0.000 0.446 248 A N 0.010 122.725 122.820 -0.174 0.000 2.587 248 A HA 0.712 5.028 4.320 -0.006 0.000 0.293 248 A C -0.655 176.917 177.584 -0.020 0.000 1.087 248 A CA -0.637 51.360 52.037 -0.066 0.000 0.692 248 A CB 1.766 20.776 19.000 0.016 0.000 1.291 248 A HN 0.209 nan 8.150 nan 0.000 0.407 249 T N -0.337 114.303 114.554 0.143 0.000 2.861 249 T HA 0.745 5.091 4.350 -0.006 0.000 0.287 249 T C -0.089 174.778 174.700 0.279 0.000 1.003 249 T CA 0.501 62.721 62.100 0.199 0.000 0.977 249 T CB 1.157 70.086 68.868 0.101 0.000 0.996 249 T HN 1.886 nan 8.240 nan 0.000 0.448 250 A N 4.222 127.223 122.820 0.301 0.000 3.120 250 A HA 0.735 5.052 4.320 -0.006 0.000 0.213 250 A C 1.180 178.809 177.584 0.076 0.000 1.202 250 A CA -0.681 51.442 52.037 0.144 0.000 0.876 250 A CB 0.189 19.194 19.000 0.008 0.000 1.456 250 A HN 0.680 nan 8.150 nan 0.000 0.530 251 I N -0.430 120.150 120.570 0.018 0.000 2.162 251 I HA -0.065 4.102 4.170 -0.006 0.000 0.238 251 I C 0.915 177.045 176.117 0.022 0.000 1.076 251 I CA 2.037 63.344 61.300 0.010 0.000 1.353 251 I CB -1.396 36.595 38.000 -0.016 0.000 1.063 251 I HN 0.633 nan 8.210 nan 0.000 0.408 252 D N -0.564 119.846 120.400 0.017 0.000 2.469 252 D HA 0.062 4.698 4.640 -0.006 0.000 0.213 252 D C 0.316 176.655 176.300 0.064 0.000 1.135 252 D CA 0.008 54.026 54.000 0.029 0.000 0.834 252 D CB 0.532 41.337 40.800 0.009 0.000 1.009 252 D HN 0.356 nan 8.370 nan 0.000 0.507 253 Q N 0.358 120.223 119.800 0.109 0.000 2.372 253 Q HA 0.530 4.867 4.340 -0.006 0.000 0.273 253 Q C -1.174 175.056 176.000 0.382 0.000 1.078 253 Q CA -0.920 55.018 55.803 0.225 0.000 0.806 253 Q CB 2.311 31.194 28.738 0.241 0.000 1.332 253 Q HN -0.159 nan 8.270 nan 0.000 0.435 254 V N 1.907 121.994 119.914 0.288 0.000 2.409 254 V HA 0.293 4.409 4.120 -0.006 0.000 0.291 254 V C -0.183 175.859 176.094 -0.086 0.000 1.020 254 V CA -0.674 61.709 62.300 0.138 0.000 0.848 254 V CB 1.518 33.368 31.823 0.044 0.000 0.990 254 V HN 0.801 nan 8.190 nan 0.000 0.430 255 Q N 3.480 122.956 119.800 -0.539 0.000 2.267 255 Q HA 0.638 4.974 4.340 -0.006 0.000 0.255 255 Q C -0.803 174.916 176.000 -0.468 0.000 0.923 255 Q CA -0.331 54.898 55.803 -0.955 0.000 0.925 255 Q CB 1.682 29.291 28.738 -1.883 0.000 1.195 255 Q HN 0.784 nan 8.270 nan 0.000 0.417 256 V N 0.159 119.866 119.914 -0.344 0.000 3.102 256 V HA 0.694 4.810 4.120 -0.006 0.000 0.312 256 V C -1.083 174.912 176.094 -0.165 0.000 1.135 256 V CA -1.003 61.180 62.300 -0.195 0.000 1.022 256 V CB 2.020 33.778 31.823 -0.109 0.000 1.056 256 V HN 0.881 nan 8.190 nan 0.000 0.436 257 E N 1.369 121.505 120.200 -0.107 0.000 2.293 257 E HA 0.566 4.913 4.350 -0.006 0.000 0.270 257 E C -1.656 174.919 176.600 -0.041 0.000 0.879 257 E CA -0.932 55.422 56.400 -0.077 0.000 0.756 257 E CB 1.987 31.642 29.700 -0.075 0.000 1.208 257 E HN 0.678 nan 8.360 nan 0.000 0.428 258 L N 4.227 125.433 121.223 -0.028 0.000 2.371 258 L HA 0.302 4.638 4.340 -0.006 0.000 0.272 258 L C -1.837 175.029 176.870 -0.007 0.000 1.124 258 L CA -2.129 52.705 54.840 -0.010 0.000 0.816 258 L CB 0.040 42.096 42.059 -0.005 0.000 1.129 258 L HN 0.517 nan 8.230 nan 0.000 0.448 259 P HA 0.164 nan 4.420 nan 0.000 0.214 259 P C -0.702 176.601 177.300 0.005 0.000 1.807 259 P CA 0.013 63.115 63.100 0.003 0.000 0.921 259 P CB 0.156 31.862 31.700 0.009 0.000 1.835 260 M N -1.482 118.120 119.600 0.002 0.000 2.704 260 M HA 0.489 4.966 4.480 -0.006 0.000 0.284 260 M C -2.384 173.916 176.300 -0.000 0.000 1.275 260 M CA -2.640 52.662 55.300 0.003 0.000 0.811 260 M CB 0.889 33.492 32.600 0.006 0.000 1.741 260 M HN -0.404 nan 8.290 nan 0.000 0.458 261 P HA -0.103 nan 4.420 nan 0.000 0.236 261 P C 0.521 177.819 177.300 -0.003 0.000 1.172 261 P CA 1.244 64.344 63.100 -0.001 0.000 0.759 261 P CB -0.470 31.230 31.700 0.000 0.000 0.843 262 N N 0.688 119.385 118.700 -0.004 0.000 2.244 262 N HA -0.170 4.566 4.740 -0.006 0.000 0.183 262 N C 0.550 176.055 175.510 -0.009 0.000 1.016 262 N CA 0.602 53.648 53.050 -0.007 0.000 0.866 262 N CB -0.994 37.488 38.487 -0.008 0.000 0.980 262 N HN -0.117 nan 8.380 nan 0.000 0.430 263 R N 0.323 120.817 120.500 -0.010 0.000 3.205 263 R HA -0.167 4.170 4.340 -0.006 0.000 0.249 263 R C -1.087 175.203 176.300 -0.016 0.000 0.937 263 R CA 0.477 56.569 56.100 -0.013 0.000 0.641 263 R CB -2.949 27.346 30.300 -0.010 0.000 1.114 263 R HN 0.688 nan 8.270 nan 0.000 0.451 264 Q N 0.761 120.548 119.800 -0.022 0.000 2.333 264 Q HA 0.328 4.664 4.340 -0.006 0.000 0.268 264 Q C -0.244 175.728 176.000 -0.045 0.000 1.007 264 Q CA -0.499 55.289 55.803 -0.024 0.000 0.810 264 Q CB 2.120 30.848 28.738 -0.018 0.000 1.264 264 Q HN 0.198 nan 8.270 nan 0.000 0.452 265 Q N 1.234 121.000 119.800 -0.056 0.000 2.243 265 Q HA 0.588 4.924 4.340 -0.006 0.000 0.252 265 Q C -1.169 174.758 176.000 -0.121 0.000 0.909 265 Q CA -0.468 55.263 55.803 -0.120 0.000 0.922 265 Q CB 2.357 31.009 28.738 -0.142 0.000 1.215 265 Q HN 0.351 nan 8.270 nan 0.000 0.427 266 V N 3.305 123.100 119.914 -0.198 0.000 2.668 266 V HA 0.440 4.556 4.120 -0.006 0.000 0.304 266 V C -1.896 174.077 176.094 -0.203 0.000 1.071 266 V CA -0.616 61.614 62.300 -0.116 0.000 0.894 266 V CB 1.036 32.832 31.823 -0.045 0.000 1.008 266 V HN 0.760 nan 8.190 nan 0.000 0.425 267 W N 6.271 127.563 121.300 -0.014 0.000 2.315 267 W HA 0.723 5.379 4.660 -0.007 0.000 0.316 267 W C -0.377 176.127 176.519 -0.024 0.000 1.211 267 W CA -0.438 56.898 57.345 -0.015 0.000 1.201 267 W CB 1.177 30.630 29.460 -0.011 0.000 1.184 267 W HN 0.388 nan 8.180 nan 0.000 0.544 268 L N 5.512 126.851 121.223 0.193 0.000 2.362 268 L HA 0.406 4.742 4.340 -0.006 0.000 0.275 268 L C -2.027 174.898 176.870 0.092 0.000 0.998 268 L CA -2.466 52.425 54.840 0.086 0.000 0.820 268 L CB 1.900 43.967 42.059 0.013 0.000 1.270 268 L HN 0.128 nan 8.230 nan 0.000 0.415 269 P HA 0.058 nan 4.420 nan 0.000 0.262 269 P C -0.668 176.661 177.300 0.049 0.000 1.455 269 P CA 0.283 63.422 63.100 0.065 0.000 1.217 269 P CB 0.514 32.264 31.700 0.082 0.000 1.625 270 V N 2.769 122.712 119.914 0.049 0.000 2.925 270 V HA 0.086 4.202 4.120 -0.006 0.000 0.311 270 V C 1.779 177.894 176.094 0.034 0.000 1.104 270 V CA -0.529 61.789 62.300 0.030 0.000 0.954 270 V CB 2.225 34.055 31.823 0.012 0.000 1.022 270 V HN 0.235 nan 8.190 nan 0.000 0.427 271 E N 2.314 122.528 120.200 0.024 0.000 2.172 271 E HA -0.311 4.035 4.350 -0.006 0.000 0.213 271 E C 1.673 178.291 176.600 0.029 0.000 1.051 271 E CA 2.409 58.823 56.400 0.023 0.000 0.860 271 E CB -0.104 29.610 29.700 0.022 0.000 0.755 271 E HN 1.002 nan 8.360 nan 0.000 0.462 272 S N -1.997 113.725 115.700 0.036 0.000 2.524 272 S HA -0.359 4.107 4.470 -0.006 0.000 0.249 272 S C 0.351 174.974 174.600 0.038 0.000 1.261 272 S CA 1.398 59.626 58.200 0.046 0.000 1.551 272 S CB -1.287 61.949 63.200 0.060 0.000 1.976 272 S HN 0.527 nan 8.310 nan 0.000 0.639 273 R N 1.864 122.382 120.500 0.030 0.000 2.347 273 R HA 0.211 4.547 4.340 -0.006 0.000 0.304 273 R C -0.185 176.131 176.300 0.027 0.000 1.072 273 R CA 0.744 56.860 56.100 0.026 0.000 0.980 273 R CB 0.037 30.350 30.300 0.021 0.000 0.986 273 R HN 0.493 nan 8.270 nan 0.000 0.448 274 D N 2.907 123.322 120.400 0.026 0.000 2.990 274 D HA -0.140 4.496 4.640 -0.006 0.000 0.245 274 D C -1.313 175.004 176.300 0.028 0.000 1.120 274 D CA 0.985 55.001 54.000 0.026 0.000 0.838 274 D CB -0.285 40.530 40.800 0.025 0.000 1.000 274 D HN 0.280 nan 8.370 nan 0.000 0.420 275 V N 0.190 120.120 119.914 0.028 0.000 2.577 275 V HA 0.657 4.773 4.120 -0.006 0.000 0.303 275 V C -0.192 175.916 176.094 0.023 0.000 1.042 275 V CA -0.946 61.370 62.300 0.027 0.000 0.872 275 V CB 1.858 33.698 31.823 0.027 0.000 0.998 275 V HN 0.213 nan 8.190 nan 0.000 0.423 276 Q N 3.471 123.283 119.800 0.020 0.000 2.274 276 Q HA 0.577 4.913 4.340 -0.006 0.000 0.256 276 Q C -0.337 175.669 176.000 0.010 0.000 0.927 276 Q CA -0.410 55.402 55.803 0.016 0.000 0.939 276 Q CB 1.638 30.386 28.738 0.015 0.000 1.201 276 Q HN 1.245 nan 8.270 nan 0.000 0.426 277 V N 2.346 122.265 119.914 0.009 0.000 2.488 277 V HA 0.709 4.826 4.120 -0.006 0.000 0.277 277 V C 1.101 177.194 176.094 -0.002 0.000 1.046 277 V CA 0.386 62.686 62.300 -0.000 0.000 0.986 277 V CB 0.304 32.129 31.823 0.004 0.000 0.989 277 V HN 1.022 nan 8.190 nan 0.000 0.475 278 G N 2.629 111.423 108.800 -0.010 0.000 2.213 278 G HA2 -0.038 3.919 3.960 -0.006 0.000 0.236 278 G HA3 -0.038 3.919 3.960 -0.006 0.000 0.236 278 G C 0.459 175.358 174.900 -0.002 0.000 0.991 278 G CA 0.120 45.215 45.100 -0.007 0.000 0.629 278 G HN 1.965 nan 8.290 nan 0.000 0.517 279 A N 0.426 123.248 122.820 0.002 0.000 2.401 279 A HA 0.593 4.909 4.320 -0.006 0.000 0.259 279 A C 0.385 177.976 177.584 0.012 0.000 1.103 279 A CA -0.259 51.783 52.037 0.009 0.000 0.789 279 A CB 0.219 19.227 19.000 0.013 0.000 1.035 279 A HN 0.340 nan 8.150 nan 0.000 0.491 280 N N 2.604 121.314 118.700 0.016 0.000 2.416 280 N HA 0.228 4.964 4.740 -0.006 0.000 0.265 280 N C -0.274 175.258 175.510 0.037 0.000 1.195 280 N CA 0.679 53.742 53.050 0.022 0.000 0.943 280 N CB 0.480 38.979 38.487 0.021 0.000 1.115 280 N HN 0.644 nan 8.380 nan 0.000 0.481 281 M N -0.132 119.496 119.600 0.046 0.000 2.852 281 M HA 0.343 4.819 4.480 -0.006 0.000 0.301 281 M C 0.222 176.588 176.300 0.111 0.000 1.229 281 M CA -0.794 54.552 55.300 0.077 0.000 0.832 281 M CB 1.680 34.319 32.600 0.064 0.000 1.726 281 M HN 0.221 nan 8.290 nan 0.000 0.497 282 S N 1.037 116.849 115.700 0.187 0.000 2.473 282 S HA 0.630 5.096 4.470 -0.006 0.000 0.307 282 S C -1.484 173.336 174.600 0.366 0.000 1.094 282 S CA -0.742 57.622 58.200 0.274 0.000 1.070 282 S CB 1.028 64.399 63.200 0.285 0.000 1.019 282 S HN 0.500 nan 8.310 nan 0.000 0.480 283 L N 5.246 126.651 121.223 0.305 0.000 2.282 283 L HA 0.817 5.153 4.340 -0.006 0.000 0.288 283 L C 0.223 177.303 176.870 0.350 0.000 1.033 283 L CA 0.129 55.118 54.840 0.248 0.000 0.807 283 L CB 0.990 43.123 42.059 0.123 0.000 1.209 283 L HN 0.700 nan 8.230 nan 0.000 0.423 284 G N 5.577 114.609 108.800 0.387 0.000 2.370 284 G HA2 0.570 4.526 3.960 -0.006 0.000 0.317 284 G HA3 0.570 4.526 3.960 -0.006 0.000 0.317 284 G C -1.447 173.558 174.900 0.174 0.000 1.162 284 G CA -0.292 45.000 45.100 0.320 0.000 0.922 284 G HN 0.622 nan 8.290 nan 0.000 0.454 285 I N 1.488 122.057 120.570 -0.003 0.000 2.499 285 I HA 0.484 4.650 4.170 -0.006 0.000 0.288 285 I C -0.001 176.085 176.117 -0.050 0.000 1.048 285 I CA -0.966 60.362 61.300 0.047 0.000 1.062 285 I CB 1.660 39.688 38.000 0.046 0.000 1.238 285 I HN 0.460 nan 8.210 nan 0.000 0.426 286 R N 7.519 128.021 120.500 0.004 0.000 2.441 286 R HA 0.313 4.650 4.340 -0.006 0.000 0.284 286 R C -1.812 174.429 176.300 -0.099 0.000 1.070 286 R CA -1.320 54.688 56.100 -0.153 0.000 1.047 286 R CB 0.284 30.366 30.300 -0.363 0.000 1.016 286 R HN 0.420 nan 8.270 nan 0.000 0.477 287 P HA -0.171 nan 4.420 nan 0.000 0.219 287 P C 0.087 177.364 177.300 -0.039 0.000 1.146 287 P CA 1.294 64.369 63.100 -0.042 0.000 0.808 287 P CB 0.289 31.919 31.700 -0.116 0.000 0.779 288 E N -1.843 118.276 120.200 -0.135 0.000 2.158 288 E HA -0.145 4.201 4.350 -0.006 0.000 0.191 288 E C 1.672 178.274 176.600 0.002 0.000 0.982 288 E CA 0.872 57.199 56.400 -0.122 0.000 0.823 288 E CB -0.699 28.890 29.700 -0.185 0.000 0.766 288 E HN 0.528 nan 8.360 nan 0.000 0.468 289 H N 0.058 119.171 119.070 0.072 0.000 2.482 289 H HA 0.132 4.687 4.556 -0.001 0.000 0.286 289 H C 0.265 175.647 175.328 0.089 0.000 1.017 289 H CA -0.474 55.620 56.048 0.075 0.000 1.322 289 H CB 0.215 30.008 29.762 0.052 0.000 1.426 289 H HN 0.003 nan 8.280 nan 0.000 0.546 290 L N 2.523 123.885 121.223 0.232 0.000 2.559 290 L HA -0.046 4.291 4.340 -0.006 0.000 0.274 290 L C -0.303 176.726 176.870 0.264 0.000 1.205 290 L CA 0.155 55.122 54.840 0.212 0.000 0.907 290 L CB 0.402 42.606 42.059 0.243 0.000 1.153 290 L HN 0.171 nan 8.230 nan 0.000 0.490 291 L N 5.476 126.780 121.223 0.135 0.000 2.399 291 L HA 0.447 4.783 4.340 -0.006 0.000 0.265 291 L C -2.052 174.846 176.870 0.046 0.000 1.089 291 L CA -2.074 52.839 54.840 0.121 0.000 0.802 291 L CB 0.773 42.869 42.059 0.062 0.000 1.180 291 L HN 0.364 nan 8.230 nan 0.000 0.454 292 P HA -0.001 nan 4.420 nan 0.000 0.267 292 P C 0.303 177.560 177.300 -0.072 0.000 1.200 292 P CA -0.107 62.989 63.100 -0.006 0.000 0.772 292 P CB 0.695 32.428 31.700 0.054 0.000 0.855 293 S N 1.656 117.269 115.700 -0.145 0.000 2.368 293 S HA -0.212 4.254 4.470 -0.006 0.000 0.225 293 S C 1.418 175.967 174.600 -0.085 0.000 1.030 293 S CA 1.583 59.703 58.200 -0.133 0.000 0.999 293 S CB -1.136 61.951 63.200 -0.188 0.000 0.844 293 S HN 0.606 nan 8.310 nan 0.000 0.459 294 D N 1.610 121.963 120.400 -0.078 0.000 2.309 294 D HA -0.073 4.563 4.640 -0.006 0.000 0.212 294 D C 1.795 178.077 176.300 -0.031 0.000 0.968 294 D CA 0.708 54.677 54.000 -0.052 0.000 0.882 294 D CB -0.385 40.386 40.800 -0.048 0.000 0.918 294 D HN 0.554 nan 8.370 nan 0.000 0.503 295 I N 0.908 121.463 120.570 -0.024 0.000 2.364 295 I HA 0.036 4.203 4.170 -0.006 0.000 0.241 295 I C 1.741 177.853 176.117 -0.009 0.000 1.082 295 I CA 0.445 61.740 61.300 -0.008 0.000 1.401 295 I CB -0.298 37.706 38.000 0.007 0.000 1.126 295 I HN -0.028 nan 8.210 nan 0.000 0.429 296 A N 0.611 123.423 122.820 -0.014 0.000 2.272 296 A HA 0.112 4.428 4.320 -0.006 0.000 0.275 296 A C 0.563 178.138 177.584 -0.016 0.000 1.096 296 A CA -0.240 51.790 52.037 -0.012 0.000 0.822 296 A CB 0.276 19.269 19.000 -0.012 0.000 1.088 296 A HN 0.231 nan 8.150 nan 0.000 0.495 297 D N -0.517 119.877 120.400 -0.010 0.000 2.201 297 D HA 0.032 4.668 4.640 -0.006 0.000 0.209 297 D C 0.368 176.662 176.300 -0.010 0.000 0.961 297 D CA 1.028 55.024 54.000 -0.007 0.000 0.861 297 D CB -0.093 40.709 40.800 0.002 0.000 0.997 297 D HN 0.221 nan 8.370 nan 0.000 0.486 298 V N 3.664 123.572 119.914 -0.010 0.000 2.439 298 V HA 0.055 4.171 4.120 -0.006 0.000 0.271 298 V C 0.318 176.398 176.094 -0.023 0.000 1.040 298 V CA -0.012 62.281 62.300 -0.013 0.000 1.002 298 V CB 0.810 32.628 31.823 -0.010 0.000 1.000 298 V HN 0.010 nan 8.190 nan 0.000 0.477 299 I N 6.615 127.170 120.570 -0.026 0.000 2.441 299 I HA 0.500 4.667 4.170 -0.006 0.000 0.295 299 I C -0.197 175.901 176.117 -0.032 0.000 0.994 299 I CA -0.687 60.591 61.300 -0.037 0.000 1.144 299 I CB 1.717 39.693 38.000 -0.041 0.000 1.314 299 I HN 0.425 nan 8.210 nan 0.000 0.445 300 L N 5.439 126.639 121.223 -0.038 0.000 2.377 300 L HA 0.448 4.784 4.340 -0.006 0.000 0.270 300 L C 0.026 176.883 176.870 -0.020 0.000 0.991 300 L CA -0.321 54.505 54.840 -0.023 0.000 0.851 300 L CB 1.916 43.965 42.059 -0.016 0.000 1.218 300 L HN 0.604 nan 8.230 nan 0.000 0.420 301 E N 1.719 121.912 120.200 -0.011 0.000 2.214 301 E HA 0.782 5.128 4.350 -0.006 0.000 0.274 301 E C -0.380 176.236 176.600 0.027 0.000 0.977 301 E CA -0.410 55.990 56.400 0.000 0.000 0.827 301 E CB 2.144 31.837 29.700 -0.013 0.000 1.130 301 E HN 0.686 nan 8.360 nan 0.000 0.394 302 G N 2.032 110.865 108.800 0.055 0.000 2.554 302 G HA2 0.168 4.124 3.960 -0.006 0.000 0.306 302 G HA3 0.168 4.124 3.960 -0.006 0.000 0.306 302 G C -1.526 173.423 174.900 0.081 0.000 1.320 302 G CA -0.678 44.459 45.100 0.060 0.000 0.800 302 G HN 0.513 nan 8.290 nan 0.000 0.481 303 E N -0.228 120.012 120.200 0.067 0.000 2.166 303 E HA 0.518 4.864 4.350 -0.006 0.000 0.275 303 E C -0.391 176.246 176.600 0.062 0.000 0.941 303 E CA -0.575 55.864 56.400 0.066 0.000 0.784 303 E CB 1.940 31.666 29.700 0.045 0.000 1.115 303 E HN 0.226 nan 8.360 nan 0.000 0.399 304 V N 5.072 125.024 119.914 0.063 0.000 2.585 304 V HA -0.057 4.059 4.120 -0.006 0.000 0.296 304 V C 0.935 177.044 176.094 0.026 0.000 1.035 304 V CA 0.332 62.649 62.300 0.028 0.000 1.084 304 V CB 1.162 32.992 31.823 0.012 0.000 0.953 304 V HN 0.799 nan 8.190 nan 0.000 0.483 305 Q N 3.388 123.207 119.800 0.031 0.000 2.499 305 Q HA 0.277 4.613 4.340 -0.006 0.000 0.213 305 Q C -0.160 175.834 176.000 -0.010 0.000 0.929 305 Q CA 0.804 56.615 55.803 0.014 0.000 0.904 305 Q CB 0.976 29.724 28.738 0.017 0.000 1.052 305 Q HN 0.585 nan 8.270 nan 0.000 0.589 306 V N 1.166 121.084 119.914 0.007 0.000 2.709 306 V HA 0.442 4.558 4.120 -0.006 0.000 0.308 306 V C -0.650 175.484 176.094 0.066 0.000 1.062 306 V CA -0.790 61.496 62.300 -0.024 0.000 0.901 306 V CB 2.429 34.124 31.823 -0.214 0.000 1.003 306 V HN -0.117 nan 8.190 nan 0.000 0.425 307 V N 3.403 123.331 119.914 0.023 0.000 2.376 307 V HA 0.431 4.547 4.120 -0.006 0.000 0.287 307 V C -0.266 175.835 176.094 0.012 0.000 1.015 307 V CA -0.550 61.759 62.300 0.014 0.000 0.834 307 V CB 1.472 33.287 31.823 -0.014 0.000 1.001 307 V HN 0.941 nan 8.190 nan 0.000 0.428 308 E N 3.957 124.171 120.200 0.023 0.000 2.109 308 E HA 0.374 4.720 4.350 -0.006 0.000 0.278 308 E C -0.727 175.864 176.600 -0.014 0.000 0.954 308 E CA -0.639 55.766 56.400 0.009 0.000 0.779 308 E CB 1.314 31.032 29.700 0.031 0.000 1.093 308 E HN 0.518 nan 8.360 nan 0.000 0.401 309 Q N 3.322 123.113 119.800 -0.015 0.000 2.377 309 Q HA 0.190 4.526 4.340 -0.006 0.000 0.249 309 Q C 0.465 176.452 176.000 -0.021 0.000 1.005 309 Q CA -0.001 55.791 55.803 -0.019 0.000 0.912 309 Q CB 1.192 29.922 28.738 -0.013 0.000 1.223 309 Q HN 0.642 nan 8.270 nan 0.000 0.459 310 L N 0.317 121.523 121.223 -0.028 0.000 2.616 310 L HA 0.179 4.515 4.340 -0.006 0.000 0.229 310 L C 1.326 178.181 176.870 -0.026 0.000 1.110 310 L CA 0.529 55.352 54.840 -0.028 0.000 0.884 310 L CB 0.222 42.258 42.059 -0.038 0.000 1.115 310 L HN 0.934 nan 8.230 nan 0.000 0.481 311 G N 1.358 110.144 108.800 -0.024 0.000 3.586 311 G HA2 -0.387 3.570 3.960 -0.006 0.000 0.212 311 G HA3 -0.387 3.570 3.960 -0.006 0.000 0.212 311 G C 1.014 175.900 174.900 -0.023 0.000 1.411 311 G CA 0.392 45.480 45.100 -0.020 0.000 0.898 311 G HN 0.414 nan 8.290 nan 0.000 0.575 312 N N 2.753 121.436 118.700 -0.028 0.000 2.354 312 N HA 0.084 4.820 4.740 -0.006 0.000 0.179 312 N C 0.716 176.201 175.510 -0.040 0.000 1.021 312 N CA 1.922 54.953 53.050 -0.031 0.000 0.887 312 N CB -0.057 38.410 38.487 -0.033 0.000 0.974 312 N HN 0.927 nan 8.380 nan 0.000 0.437 313 E N -1.427 118.743 120.200 -0.050 0.000 2.430 313 E HA 0.456 4.802 4.350 -0.006 0.000 0.279 313 E C -1.590 174.966 176.600 -0.073 0.000 1.003 313 E CA -0.989 55.369 56.400 -0.070 0.000 0.801 313 E CB 1.213 30.857 29.700 -0.094 0.000 1.313 313 E HN -0.146 nan 8.360 nan 0.000 0.459 314 T N 1.384 115.881 114.554 -0.095 0.000 2.807 314 T HA 0.335 4.681 4.350 -0.006 0.000 0.279 314 T C -0.777 173.833 174.700 -0.151 0.000 0.993 314 T CA -0.742 61.302 62.100 -0.093 0.000 0.970 314 T CB 1.289 70.118 68.868 -0.065 0.000 0.950 314 T HN 0.357 nan 8.240 nan 0.000 0.441 315 Q N 2.453 122.179 119.800 -0.124 0.000 2.333 315 Q HA 0.548 4.884 4.340 -0.006 0.000 0.265 315 Q C -0.863 175.058 176.000 -0.132 0.000 0.989 315 Q CA -0.496 55.209 55.803 -0.164 0.000 0.842 315 Q CB 1.771 30.431 28.738 -0.130 0.000 1.262 315 Q HN 0.602 nan 8.270 nan 0.000 0.451 316 I N 2.435 122.886 120.570 -0.198 0.000 2.389 316 I HA 0.282 4.449 4.170 -0.006 0.000 0.288 316 I C -0.221 175.778 176.117 -0.198 0.000 0.999 316 I CA -0.727 60.467 61.300 -0.177 0.000 1.129 316 I CB 1.192 38.984 38.000 -0.347 0.000 1.288 316 I HN 0.450 nan 8.210 nan 0.000 0.444 317 H N 7.090 126.104 119.070 -0.094 0.000 2.562 317 H HA 0.528 5.077 4.556 -0.011 0.000 0.314 317 H C -0.647 174.648 175.328 -0.055 0.000 1.079 317 H CA -0.316 55.699 56.048 -0.055 0.000 1.349 317 H CB 1.797 31.535 29.762 -0.040 0.000 1.432 317 H HN 0.401 nan 8.280 nan 0.000 0.479 318 I N 2.823 123.424 120.570 0.052 0.000 2.439 318 I HA 0.094 4.261 4.170 -0.006 0.000 0.285 318 I C 0.065 176.215 176.117 0.055 0.000 1.021 318 I CA -0.480 60.845 61.300 0.042 0.000 1.091 318 I CB 2.195 40.217 38.000 0.036 0.000 1.242 318 I HN 0.406 nan 8.210 nan 0.000 0.439 319 Q N 6.577 126.409 119.800 0.054 0.000 2.337 319 Q HA 0.356 4.692 4.340 -0.006 0.000 0.255 319 Q C -0.735 175.290 176.000 0.041 0.000 0.997 319 Q CA -0.674 55.157 55.803 0.046 0.000 0.925 319 Q CB 0.792 29.553 28.738 0.038 0.000 1.212 319 Q HN 0.481 nan 8.270 nan 0.000 0.436 320 I N 7.272 127.864 120.570 0.038 0.000 2.416 320 I HA 0.107 4.273 4.170 -0.006 0.000 0.288 320 I C -1.473 174.660 176.117 0.026 0.000 1.051 320 I CA -2.271 59.048 61.300 0.031 0.000 1.375 320 I CB 0.256 38.273 38.000 0.028 0.000 1.407 320 I HN 0.557 nan 8.210 nan 0.000 0.516 321 P HA -0.229 nan 4.420 nan 0.000 0.223 321 P C 0.533 177.843 177.300 0.018 0.000 1.073 321 P CA 1.845 64.956 63.100 0.018 0.000 1.008 321 P CB -0.064 31.645 31.700 0.014 0.000 0.760 322 S N -1.409 114.301 115.700 0.017 0.000 2.222 322 S HA 0.581 5.047 4.470 -0.006 0.000 0.173 322 S C -0.188 174.425 174.600 0.021 0.000 1.466 322 S CA -0.669 57.541 58.200 0.017 0.000 1.184 322 S CB -0.735 62.473 63.200 0.013 0.000 1.168 322 S HN 0.055 nan 8.310 nan 0.000 0.475 323 I N 1.220 121.806 120.570 0.025 0.000 2.730 323 I HA 0.520 4.686 4.170 -0.006 0.000 0.298 323 I C 0.653 176.790 176.117 0.033 0.000 1.089 323 I CA -1.109 60.210 61.300 0.032 0.000 1.041 323 I CB 1.872 39.894 38.000 0.037 0.000 1.235 323 I HN 0.169 nan 8.210 nan 0.000 0.423 324 R N 2.629 123.151 120.500 0.038 0.000 2.153 324 R HA 0.129 4.465 4.340 -0.006 0.000 0.218 324 R C -0.021 176.304 176.300 0.041 0.000 1.072 324 R CA 0.736 56.857 56.100 0.036 0.000 0.990 324 R CB -0.191 30.130 30.300 0.035 0.000 0.889 324 R HN 0.586 nan 8.270 nan 0.000 0.452 325 Q N 0.301 120.132 119.800 0.052 0.000 2.397 325 Q HA 0.271 4.607 4.340 -0.006 0.000 0.275 325 Q C -1.114 174.924 176.000 0.064 0.000 1.090 325 Q CA -0.778 55.061 55.803 0.060 0.000 0.809 325 Q CB 1.871 30.654 28.738 0.076 0.000 1.362 325 Q HN -0.044 nan 8.270 nan 0.000 0.431 326 N N 1.346 120.089 118.700 0.073 0.000 2.416 326 N HA 0.121 4.858 4.740 -0.006 0.000 0.246 326 N C -1.097 174.457 175.510 0.074 0.000 1.260 326 N CA 0.201 53.303 53.050 0.088 0.000 0.897 326 N CB 0.409 38.980 38.487 0.140 0.000 1.110 326 N HN 0.408 nan 8.380 nan 0.000 0.439 327 L N 2.074 123.326 121.223 0.049 0.000 2.280 327 L HA 0.330 4.666 4.340 -0.006 0.000 0.287 327 L C -0.754 176.084 176.870 -0.053 0.000 1.023 327 L CA -0.616 54.228 54.840 0.006 0.000 0.819 327 L CB 1.295 43.362 42.059 0.013 0.000 1.212 327 L HN 0.205 nan 8.230 nan 0.000 0.420 328 V N 4.846 124.685 119.914 -0.125 0.000 2.649 328 V HA 0.258 4.374 4.120 -0.006 0.000 0.292 328 V C -0.745 175.296 176.094 -0.088 0.000 1.055 328 V CA -0.463 61.670 62.300 -0.278 0.000 1.023 328 V CB 1.063 32.680 31.823 -0.343 0.000 0.992 328 V HN 0.629 nan 8.190 nan 0.000 0.480 329 Y N 4.587 124.734 120.300 -0.254 0.000 2.421 329 Y HA 0.638 5.188 4.550 0.000 0.000 0.339 329 Y C -0.335 175.476 175.900 -0.149 0.000 0.996 329 Y CA -1.313 56.694 58.100 -0.154 0.000 1.046 329 Y CB 1.648 40.048 38.460 -0.101 0.000 1.226 329 Y HN 0.600 nan 8.280 nan 0.000 0.445 330 R N 4.799 124.879 120.500 -0.700 0.000 2.343 330 R HA 0.435 4.771 4.340 -0.006 0.000 0.320 330 R C -1.225 174.573 176.300 -0.838 0.000 0.956 330 R CA -0.829 54.900 56.100 -0.618 0.000 0.836 330 R CB 1.958 32.067 30.300 -0.318 0.000 1.151 330 R HN 0.734 nan 8.270 nan 0.000 0.450 331 Q N 1.869 121.304 119.800 -0.607 0.000 2.372 331 Q HA 0.207 4.543 4.340 -0.006 0.000 0.273 331 Q C -0.978 174.925 176.000 -0.163 0.000 1.078 331 Q CA -0.763 54.829 55.803 -0.353 0.000 0.806 331 Q CB 2.151 30.760 28.738 -0.215 0.000 1.332 331 Q HN 0.542 nan 8.270 nan 0.000 0.435 332 N N 2.778 121.425 118.700 -0.087 0.000 2.441 332 N HA -0.032 4.704 4.740 -0.006 0.000 0.251 332 N C -0.544 174.947 175.510 -0.032 0.000 1.242 332 N CA 0.767 53.785 53.050 -0.053 0.000 0.898 332 N CB 0.517 38.988 38.487 -0.027 0.000 1.100 332 N HN 0.780 nan 8.380 nan 0.000 0.443 333 D N 0.178 120.560 120.400 -0.030 0.000 9.601 333 D HA -0.229 4.407 4.640 -0.006 0.000 0.351 333 D C -1.084 175.207 176.300 -0.015 0.000 2.917 333 D CA 0.324 54.314 54.000 -0.017 0.000 2.218 333 D CB 0.007 40.805 40.800 -0.003 0.000 1.166 333 D HN 0.160 nan 8.370 nan 0.000 1.105 334 V N 1.081 120.991 119.914 -0.006 0.000 2.439 334 V HA 0.336 4.452 4.120 -0.006 0.000 0.271 334 V C 0.420 176.522 176.094 0.013 0.000 1.040 334 V CA -0.286 62.013 62.300 -0.002 0.000 1.002 334 V CB 0.849 32.672 31.823 0.000 0.000 1.000 334 V HN 0.350 nan 8.190 nan 0.000 0.477 335 V N 6.955 126.880 119.914 0.017 0.000 2.384 335 V HA 0.366 4.483 4.120 -0.006 0.000 0.287 335 V C 0.043 176.163 176.094 0.045 0.000 1.020 335 V CA -0.599 61.729 62.300 0.047 0.000 0.850 335 V CB 1.668 33.536 31.823 0.076 0.000 0.987 335 V HN 0.648 nan 8.190 nan 0.000 0.436 336 L N 5.986 127.241 121.223 0.053 0.000 2.363 336 L HA 0.408 4.744 4.340 -0.006 0.000 0.286 336 L C -0.623 176.287 176.870 0.067 0.000 1.106 336 L CA 0.002 54.870 54.840 0.047 0.000 0.859 336 L CB 0.654 42.736 42.059 0.039 0.000 1.223 336 L HN 0.421 nan 8.230 nan 0.000 0.446 337 V N 3.246 123.192 119.914 0.055 0.000 2.577 337 V HA 0.295 4.411 4.120 -0.006 0.000 0.303 337 V C 0.036 176.152 176.094 0.037 0.000 1.042 337 V CA -0.865 61.475 62.300 0.067 0.000 0.872 337 V CB 2.080 33.941 31.823 0.064 0.000 0.998 337 V HN 0.604 nan 8.190 nan 0.000 0.423 338 E N 2.363 122.589 120.200 0.043 0.000 2.318 338 E HA 0.340 4.687 4.350 -0.006 0.000 0.265 338 E C -0.369 176.247 176.600 0.026 0.000 1.069 338 E CA -0.590 55.827 56.400 0.029 0.000 0.893 338 E CB 1.391 31.108 29.700 0.029 0.000 1.076 338 E HN 0.652 nan 8.360 nan 0.000 0.414 339 E N -0.110 120.100 120.200 0.016 0.000 2.360 339 E HA 0.187 4.534 4.350 -0.006 0.000 0.269 339 E C 0.494 177.106 176.600 0.020 0.000 1.022 339 E CA 0.365 56.773 56.400 0.013 0.000 0.887 339 E CB 0.626 30.327 29.700 0.003 0.000 0.990 339 E HN 0.814 nan 8.360 nan 0.000 0.426 340 G N 1.823 110.638 108.800 0.025 0.000 2.141 340 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.242 340 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.242 340 G C 0.247 175.173 174.900 0.042 0.000 0.982 340 G CA -0.037 45.080 45.100 0.029 0.000 0.662 340 G HN 0.744 nan 8.290 nan 0.000 0.527 341 A N -0.280 122.575 122.820 0.058 0.000 2.286 341 A HA 0.792 5.108 4.320 -0.006 0.000 0.286 341 A C 0.711 178.360 177.584 0.109 0.000 1.097 341 A CA 0.877 52.962 52.037 0.081 0.000 0.821 341 A CB 0.798 19.858 19.000 0.101 0.000 1.076 341 A HN 1.317 nan 8.150 nan 0.000 0.490 342 T N 0.862 115.477 114.554 0.100 0.000 2.794 342 T HA 0.500 4.847 4.350 -0.006 0.000 0.296 342 T C -0.997 173.798 174.700 0.158 0.000 0.949 342 T CA 0.212 62.373 62.100 0.100 0.000 1.101 342 T CB -0.596 68.298 68.868 0.045 0.000 0.905 342 T HN 0.423 nan 8.240 nan 0.000 0.516 343 F N 3.395 123.339 119.950 -0.010 0.000 2.578 343 F HA 0.684 5.209 4.527 -0.003 0.000 0.311 343 F C -0.605 175.163 175.800 -0.053 0.000 1.094 343 F CA -0.663 57.322 58.000 -0.024 0.000 0.923 343 F CB 1.845 40.838 39.000 -0.011 0.000 1.230 343 F HN 0.761 nan 8.300 nan 0.000 0.450 344 A N 5.056 127.666 122.820 -0.350 0.000 2.386 344 A HA 0.885 5.201 4.320 -0.006 0.000 0.311 344 A C -1.657 175.748 177.584 -0.297 0.000 1.068 344 A CA -0.572 51.338 52.037 -0.211 0.000 0.743 344 A CB 1.232 20.116 19.000 -0.193 0.000 1.258 344 A HN 0.708 nan 8.150 nan 0.000 0.429 345 I N -0.719 119.747 120.570 -0.174 0.000 2.769 345 I HA 0.756 4.923 4.170 -0.006 0.000 0.298 345 I C 0.340 176.373 176.117 -0.141 0.000 1.128 345 I CA -0.885 60.272 61.300 -0.237 0.000 1.031 345 I CB 1.765 39.534 38.000 -0.385 0.000 1.235 345 I HN 0.660 nan 8.210 nan 0.000 0.423 346 G N 4.636 113.366 108.800 -0.116 0.000 2.390 346 G HA2 0.500 4.456 3.960 -0.006 0.000 0.270 346 G HA3 0.500 4.456 3.960 -0.006 0.000 0.270 346 G C -0.676 174.205 174.900 -0.030 0.000 1.211 346 G CA -0.543 44.522 45.100 -0.058 0.000 0.842 346 G HN 0.719 nan 8.290 nan 0.000 0.519 347 L N 5.298 126.508 121.223 -0.021 0.000 2.264 347 L HA 0.435 4.771 4.340 -0.006 0.000 0.287 347 L C -2.208 174.656 176.870 -0.010 0.000 1.039 347 L CA -2.068 52.767 54.840 -0.008 0.000 0.829 347 L CB 1.775 43.828 42.059 -0.009 0.000 1.211 347 L HN 0.272 nan 8.230 nan 0.000 0.427 348 P HA 0.328 nan 4.420 nan 0.000 0.292 348 P C -2.300 174.958 177.300 -0.069 0.000 1.326 348 P CA -1.675 61.404 63.100 -0.035 0.000 0.787 348 P CB 0.775 32.455 31.700 -0.034 0.000 0.903 349 P HA -0.166 nan 4.420 nan 0.000 0.218 349 P C 0.827 178.041 177.300 -0.144 0.000 1.149 349 P CA 1.479 64.537 63.100 -0.070 0.000 0.817 349 P CB 0.209 31.897 31.700 -0.020 0.000 0.785 350 E N 0.122 120.182 120.200 -0.233 0.000 2.150 350 E HA -0.108 4.238 4.350 -0.006 0.000 0.193 350 E C 1.677 177.933 176.600 -0.574 0.000 0.985 350 E CA 0.895 56.996 56.400 -0.499 0.000 0.814 350 E CB -0.711 28.538 29.700 -0.751 0.000 0.752 350 E HN 0.138 nan 8.360 nan 0.000 0.466 351 R N 0.280 120.539 120.500 -0.402 0.000 2.721 351 R HA 0.259 4.595 4.340 -0.006 0.000 0.296 351 R C -0.776 175.366 176.300 -0.264 0.000 1.174 351 R CA -0.138 55.728 56.100 -0.391 0.000 1.129 351 R CB -0.255 29.790 30.300 -0.425 0.000 1.316 351 R HN 0.160 nan 8.270 nan 0.000 0.571 352 C N 0.434 119.584 119.300 -0.250 0.000 2.355 352 C HA 0.422 4.878 4.460 -0.006 0.000 0.332 352 C C 0.269 175.096 174.990 -0.272 0.000 1.255 352 C CA -0.696 58.231 59.018 -0.153 0.000 1.792 352 C CB 0.637 28.329 27.740 -0.079 0.000 2.300 352 C HN 0.496 nan 8.230 nan 0.000 0.515 353 H N 1.235 120.261 119.070 -0.074 0.000 2.502 353 H HA 0.763 5.316 4.556 -0.005 0.000 0.338 353 H C -0.570 174.534 175.328 -0.373 0.000 1.155 353 H CA -0.461 55.454 56.048 -0.222 0.000 1.237 353 H CB 1.020 30.691 29.762 -0.151 0.000 1.534 353 H HN 0.475 nan 8.280 nan 0.000 0.523 354 L N 2.424 123.328 121.223 -0.532 0.000 2.431 354 L HA 0.510 4.846 4.340 -0.006 0.000 0.266 354 L C -1.869 174.603 176.870 -0.664 0.000 0.978 354 L CA -0.389 54.190 54.840 -0.435 0.000 0.822 354 L CB 0.956 42.920 42.059 -0.158 0.000 1.310 354 L HN 0.525 nan 8.230 nan 0.000 0.409 355 F N 2.969 122.992 119.950 0.122 0.000 2.556 355 F HA 0.637 5.161 4.527 -0.007 0.000 0.314 355 F C 0.418 176.251 175.800 0.055 0.000 1.106 355 F CA -0.808 57.247 58.000 0.090 0.000 0.911 355 F CB 1.676 40.724 39.000 0.080 0.000 1.190 355 F HN 0.318 nan 8.300 nan 0.000 0.448 356 R N 1.044 121.667 120.500 0.205 0.000 2.747 356 R HA 0.161 4.498 4.340 -0.006 0.000 0.278 356 R C 0.844 177.205 176.300 0.101 0.000 1.153 356 R CA -0.521 55.651 56.100 0.119 0.000 1.206 356 R CB 0.426 30.778 30.300 0.088 0.000 1.161 356 R HN 0.652 nan 8.270 nan 0.000 0.589 357 E N 1.042 121.280 120.200 0.063 0.000 2.085 357 E HA -0.231 4.115 4.350 -0.006 0.000 0.194 357 E C 1.366 177.984 176.600 0.030 0.000 0.994 357 E CA 1.919 58.343 56.400 0.041 0.000 0.801 357 E CB -0.156 29.561 29.700 0.028 0.000 0.743 357 E HN 0.632 nan 8.360 nan 0.000 0.453 358 D N -1.457 118.964 120.400 0.034 0.000 2.224 358 D HA -0.032 4.604 4.640 -0.006 0.000 0.205 358 D C 1.494 177.807 176.300 0.020 0.000 0.965 358 D CA 1.296 55.309 54.000 0.021 0.000 0.852 358 D CB -0.052 40.761 40.800 0.023 0.000 0.947 358 D HN 0.309 nan 8.370 nan 0.000 0.494 359 G N -0.344 108.486 108.800 0.051 0.000 2.428 359 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.199 359 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.199 359 G C 0.486 175.472 174.900 0.142 0.000 1.005 359 G CA 0.178 45.306 45.100 0.047 0.000 0.671 359 G HN 0.706 nan 8.290 nan 0.000 0.485 360 T N 0.586 115.224 114.554 0.139 0.000 2.946 360 T HA 0.576 4.923 4.350 -0.006 0.000 0.311 360 T C 0.627 175.487 174.700 0.267 0.000 1.063 360 T CA 0.655 62.862 62.100 0.178 0.000 1.139 360 T CB 1.779 70.714 68.868 0.112 0.000 0.994 360 T HN 1.713 nan 8.240 nan 0.000 0.547 361 A N 1.934 124.942 122.820 0.313 0.000 2.316 361 A HA 0.525 4.841 4.320 -0.006 0.000 0.284 361 A C 0.510 178.150 177.584 0.093 0.000 1.115 361 A CA -0.961 51.219 52.037 0.240 0.000 0.812 361 A CB 0.129 19.316 19.000 0.312 0.000 1.064 361 A HN 1.070 nan 8.150 nan 0.000 0.489 362 C N 2.252 121.549 119.300 -0.004 0.000 2.325 362 C HA 0.394 4.850 4.460 -0.006 0.000 0.347 362 C C 1.040 176.041 174.990 0.018 0.000 1.263 362 C CA -0.649 58.373 59.018 0.008 0.000 1.806 362 C CB -0.829 26.903 27.740 -0.013 0.000 2.405 362 C HN 0.915 nan 8.230 nan 0.000 0.537 363 R N 2.306 122.833 120.500 0.045 0.000 2.494 363 R HA 0.000 4.336 4.340 -0.006 0.000 0.291 363 R C 0.406 176.745 176.300 0.065 0.000 0.953 363 R CA 0.517 56.654 56.100 0.061 0.000 1.098 363 R CB 0.315 30.625 30.300 0.015 0.000 0.911 363 R HN 0.655 nan 8.270 nan 0.000 0.407 364 R N 4.138 124.729 120.500 0.151 0.000 2.351 364 R HA -0.012 4.325 4.340 -0.006 0.000 0.318 364 R C 0.887 177.275 176.300 0.147 0.000 1.055 364 R CA -0.011 56.191 56.100 0.171 0.000 0.968 364 R CB 0.475 30.939 30.300 0.273 0.000 0.974 364 R HN 0.568 nan 8.270 nan 0.000 0.439 365 L N 1.911 123.190 121.223 0.093 0.000 2.554 365 L HA 0.009 4.345 4.340 -0.006 0.000 0.226 365 L C 0.896 177.819 176.870 0.088 0.000 1.137 365 L CA 0.195 55.066 54.840 0.052 0.000 0.863 365 L CB -0.406 41.673 42.059 0.033 0.000 0.985 365 L HN 0.557 nan 8.230 nan 0.000 0.451 366 H N 1.842 120.947 119.070 0.058 0.000 3.017 366 H HA 0.097 4.649 4.556 -0.007 0.000 0.276 366 H C -0.003 175.382 175.328 0.094 0.000 1.062 366 H CA -0.282 55.793 56.048 0.045 0.000 1.486 366 H CB 0.283 30.046 29.762 0.001 0.000 1.507 366 H HN -0.036 nan 8.280 nan 0.000 0.508 367 K N 5.026 125.210 120.400 -0.361 0.000 2.402 367 K HA 0.043 4.359 4.320 -0.006 0.000 0.285 367 K C -0.081 176.306 176.600 -0.355 0.000 1.054 367 K CA 0.044 56.182 56.287 -0.248 0.000 1.001 367 K CB 0.400 32.780 32.500 -0.199 0.000 0.946 367 K HN 0.630 nan 8.250 nan 0.000 0.473 368 E N 3.966 124.080 120.200 -0.144 0.000 2.202 368 E HA 0.286 4.632 4.350 -0.006 0.000 0.272 368 E C -2.216 174.259 176.600 -0.209 0.000 0.951 368 E CA -2.131 54.107 56.400 -0.270 0.000 0.813 368 E CB 1.217 30.513 29.700 -0.674 0.000 1.151 368 E HN 0.423 nan 8.360 nan 0.000 0.398 369 P HA 0.119 nan 4.420 nan 0.000 0.271 369 P C 0.643 177.928 177.300 -0.025 0.000 1.218 369 P CA 0.271 63.336 63.100 -0.059 0.000 0.780 369 P CB 0.803 32.499 31.700 -0.006 0.000 0.901 370 G N 0.789 109.604 108.800 0.024 0.000 2.258 370 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.233 370 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.233 370 G C -0.217 174.739 174.900 0.094 0.000 1.006 370 G CA 0.050 45.193 45.100 0.071 0.000 0.620 370 G HN 0.593 nan 8.290 nan 0.000 0.511 371 V N 1.191 121.161 119.914 0.094 0.000 2.459 371 V HA 0.827 4.944 4.120 -0.006 0.000 0.295 371 V C 0.423 176.565 176.094 0.081 0.000 1.029 371 V CA -0.303 62.081 62.300 0.141 0.000 0.874 371 V CB 1.599 33.597 31.823 0.292 0.000 0.985 371 V HN 1.272 nan 8.190 nan 0.000 0.438 372 A N 3.453 126.311 122.820 0.062 0.000 2.271 372 A HA 0.776 5.093 4.320 -0.006 0.000 0.317 372 A C 0.322 177.912 177.584 0.011 0.000 1.245 372 A CA -0.137 51.917 52.037 0.028 0.000 0.857 372 A CB 0.535 19.550 19.000 0.024 0.000 1.175 372 A HN 1.170 nan 8.150 nan 0.000 0.512 373 S N 0.000 115.690 115.700 -0.017 0.000 2.498 373 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 373 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 373 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 373 S HN 0.000 nan 8.310 nan 0.000 0.517