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 3hli_1_C DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPDVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DATASMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AEMPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.088 176.117 -0.049 0.000 1.063 3 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 3 I CB 0.000 37.943 38.000 -0.095 0.000 1.214 4 P HA 0.190 nan 4.420 nan 0.000 0.265 4 P C -0.815 176.485 177.300 -0.000 0.000 1.193 4 P CA -0.040 63.056 63.100 -0.007 0.000 0.765 4 P CB 1.327 33.034 31.700 0.012 0.000 0.823 5 V N 4.791 124.708 119.914 0.006 0.000 2.448 5 V HA 0.398 4.518 4.120 0.000 0.000 0.295 5 V C 0.616 176.734 176.094 0.039 0.000 1.025 5 V CA -0.694 61.621 62.300 0.026 0.000 0.859 5 V CB 1.348 33.184 31.823 0.022 0.000 0.988 5 V HN 0.517 nan 8.190 nan 0.000 0.431 6 I N 1.091 121.696 120.570 0.058 0.000 2.750 6 I HA 0.788 4.958 4.170 0.000 0.000 0.308 6 I C -0.338 175.787 176.117 0.013 0.000 1.016 6 I CA -0.584 60.748 61.300 0.053 0.000 1.098 6 I CB 2.235 40.299 38.000 0.107 0.000 1.279 6 I HN 0.693 nan 8.210 nan 0.000 0.454 7 E N 5.092 125.292 120.200 -0.000 0.000 2.914 7 E HA 0.428 4.778 4.350 0.000 0.000 0.246 7 E C -2.561 174.047 176.600 0.013 0.000 1.146 7 E CA -1.714 54.661 56.400 -0.043 0.000 0.803 7 E CB 0.998 30.651 29.700 -0.078 0.000 1.409 7 E HN 0.627 nan 8.360 nan 0.000 0.392 8 P HA 0.097 nan 4.420 nan 0.000 0.274 8 P C -0.450 176.931 177.300 0.134 0.000 1.256 8 P CA -0.702 62.444 63.100 0.077 0.000 0.795 8 P CB 0.868 32.617 31.700 0.080 0.000 1.038 9 L N 1.156 122.444 121.223 0.108 0.000 2.361 9 L HA 0.301 4.641 4.340 0.000 0.000 0.278 9 L C -0.749 176.219 176.870 0.163 0.000 1.113 9 L CA 0.089 55.016 54.840 0.146 0.000 0.849 9 L CB -0.996 41.122 42.059 0.097 0.000 1.155 9 L HN 0.098 nan 8.230 nan 0.000 0.452 10 F N 2.880 122.884 119.950 0.089 0.000 2.425 10 F HA 0.578 5.105 4.527 0.000 0.000 0.331 10 F C 0.625 176.623 175.800 0.330 0.000 1.085 10 F CA -0.330 57.798 58.000 0.212 0.000 1.028 10 F CB 1.916 40.980 39.000 0.107 0.000 1.177 10 F HN 0.383 nan 8.300 nan 0.000 0.487 11 T N 2.557 117.401 114.554 0.483 0.000 2.812 11 T HA 0.268 4.618 4.350 0.000 0.000 0.282 11 T C -0.684 174.164 174.700 0.246 0.000 0.990 11 T CA -0.921 61.357 62.100 0.296 0.000 0.960 11 T CB 1.470 70.404 68.868 0.110 0.000 0.948 11 T HN 0.293 nan 8.240 nan 0.000 0.438 12 K N 2.455 122.835 120.400 -0.034 0.000 2.412 12 K HA 0.297 4.618 4.320 0.000 0.000 0.281 12 K C 0.399 176.882 176.600 -0.194 0.000 1.027 12 K CA 0.063 56.081 56.287 -0.448 0.000 0.989 12 K CB 0.175 32.312 32.500 -0.605 0.000 0.935 12 K HN 0.329 nan 8.250 nan 0.000 0.475 13 V N 2.103 121.921 119.914 -0.161 0.000 2.690 13 V HA 0.162 4.282 4.120 0.000 0.000 0.240 13 V C 0.662 176.751 176.094 -0.009 0.000 1.078 13 V CA 1.022 63.323 62.300 0.002 0.000 1.102 13 V CB 0.539 32.460 31.823 0.163 0.000 0.800 13 V HN 0.914 nan 8.190 nan 0.000 0.479 14 T N -0.353 114.171 114.554 -0.051 0.000 2.802 14 T HA 0.490 4.840 4.350 0.000 0.000 0.311 14 T C -1.830 172.819 174.700 -0.085 0.000 1.405 14 T CA -0.543 61.535 62.100 -0.037 0.000 1.016 14 T CB 2.081 70.972 68.868 0.038 0.000 1.352 14 T HN 0.611 nan 8.240 nan 0.000 0.498 15 E N 0.784 120.945 120.200 -0.064 0.000 2.450 15 E HA 0.578 4.928 4.350 0.000 0.000 0.272 15 E C -1.311 175.274 176.600 -0.025 0.000 0.967 15 E CA -0.920 55.443 56.400 -0.062 0.000 0.818 15 E CB 1.054 30.704 29.700 -0.083 0.000 1.401 15 E HN 0.545 nan 8.360 nan 0.000 0.450 16 D N -0.034 120.357 120.400 -0.016 0.000 2.716 16 D HA -0.140 4.500 4.640 0.000 0.000 0.239 16 D C -0.913 175.388 176.300 0.001 0.000 1.125 16 D CA 0.746 54.743 54.000 -0.005 0.000 0.681 16 D CB -1.293 39.501 40.800 -0.009 0.000 1.070 16 D HN 0.342 nan 8.370 nan 0.000 0.432 17 I N 0.384 120.961 120.570 0.012 0.000 2.502 17 I HA 0.229 4.399 4.170 0.000 0.000 0.276 17 I C -2.268 173.863 176.117 0.024 0.000 1.057 17 I CA -1.766 59.544 61.300 0.017 0.000 1.163 17 I CB 1.429 39.447 38.000 0.030 0.000 1.288 17 I HN -0.309 nan 8.210 nan 0.000 0.479 18 P HA 0.099 nan 4.420 nan 0.000 0.258 18 P C 0.981 178.262 177.300 -0.031 0.000 1.187 18 P CA 0.619 63.712 63.100 -0.012 0.000 0.767 18 P CB 0.382 32.072 31.700 -0.017 0.000 0.770 19 G N 3.308 112.058 108.800 -0.083 0.000 2.160 19 G HA2 -0.208 3.752 3.960 0.000 0.000 0.251 19 G HA3 -0.208 3.752 3.960 0.000 0.000 0.251 19 G C 0.468 175.422 174.900 0.089 0.000 1.008 19 G CA -0.186 44.771 45.100 -0.237 0.000 0.724 19 G HN 0.829 nan 8.290 nan 0.000 0.514 20 A N -0.700 122.235 122.820 0.191 0.000 2.602 20 A HA 0.370 4.690 4.320 0.000 0.000 0.257 20 A C 0.791 178.548 177.584 0.287 0.000 0.973 20 A CA 1.857 54.019 52.037 0.209 0.000 0.862 20 A CB 0.130 19.242 19.000 0.186 0.000 0.855 20 A HN 0.671 nan 8.150 nan 0.000 0.492 21 E N 0.604 120.909 120.200 0.176 0.000 2.425 21 E HA 0.496 4.846 4.350 0.000 0.000 0.272 21 E C 0.453 177.094 176.600 0.069 0.000 1.061 21 E CA 0.130 56.626 56.400 0.160 0.000 0.877 21 E CB 1.261 31.075 29.700 0.191 0.000 1.590 21 E HN 1.753 nan 8.360 nan 0.000 0.462 22 G N 2.692 111.527 108.800 0.060 0.000 2.421 22 G HA2 -0.192 3.769 3.960 0.000 0.000 0.300 22 G HA3 -0.192 3.769 3.960 0.000 0.000 0.300 22 G C -2.242 172.605 174.900 -0.088 0.000 0.974 22 G CA 0.360 45.459 45.100 -0.003 0.000 1.062 22 G HN 0.141 nan 8.290 nan 0.000 0.514 23 P HA 0.465 nan 4.420 nan 0.000 0.271 23 P C -0.087 177.005 177.300 -0.346 0.000 1.216 23 P CA 0.036 63.047 63.100 -0.148 0.000 0.771 23 P CB 2.169 34.023 31.700 0.257 0.000 0.864 24 V N 4.331 123.943 119.914 -0.503 0.000 3.167 24 V HA 0.514 4.634 4.120 0.000 0.000 0.293 24 V C -1.751 174.237 176.094 -0.177 0.000 1.379 24 V CA -0.723 61.292 62.300 -0.476 0.000 1.019 24 V CB 1.941 33.580 31.823 -0.306 0.000 1.115 24 V HN 0.252 nan 8.190 nan 0.000 0.442 25 F N 4.090 124.194 119.950 0.258 0.000 2.469 25 F HA 0.652 5.180 4.527 0.000 0.000 0.332 25 F C 0.287 176.252 175.800 0.276 0.000 1.103 25 F CA -0.368 57.833 58.000 0.334 0.000 0.979 25 F CB 1.701 40.899 39.000 0.330 0.000 1.137 25 F HN 0.778 nan 8.300 nan 0.000 0.463 26 D N 1.357 122.034 120.400 0.461 0.000 2.539 26 D HA 0.220 4.860 4.640 0.000 0.000 0.276 26 D C 0.544 177.000 176.300 0.260 0.000 1.206 26 D CA -0.544 53.639 54.000 0.304 0.000 1.081 26 D CB 0.588 41.545 40.800 0.261 0.000 1.142 26 D HN 0.434 nan 8.370 nan 0.000 0.595 27 K N -0.992 119.512 120.400 0.173 0.000 2.280 27 K HA -0.040 4.280 4.320 0.000 0.000 0.202 27 K C 0.990 177.664 176.600 0.123 0.000 1.047 27 K CA 0.868 57.228 56.287 0.122 0.000 0.942 27 K CB -0.150 32.396 32.500 0.077 0.000 0.739 27 K HN 0.322 nan 8.250 nan 0.000 0.457 28 N N -0.349 118.443 118.700 0.153 0.000 2.336 28 N HA 0.015 4.755 4.740 0.000 0.000 0.189 28 N C 0.830 176.432 175.510 0.153 0.000 1.113 28 N CA 0.882 54.011 53.050 0.133 0.000 0.858 28 N CB 1.329 39.892 38.487 0.126 0.000 0.970 28 N HN 0.357 nan 8.380 nan 0.000 0.471 29 G N 0.846 109.776 108.800 0.217 0.000 2.157 29 G HA2 -0.211 3.750 3.960 0.000 0.000 0.248 29 G HA3 -0.211 3.750 3.960 0.000 0.000 0.248 29 G C -0.344 174.786 174.900 0.384 0.000 0.979 29 G CA -0.202 45.056 45.100 0.263 0.000 0.650 29 G HN 0.247 nan 8.290 nan 0.000 0.529 30 D N -0.335 120.249 120.400 0.306 0.000 2.341 30 D HA 0.480 5.120 4.640 0.000 0.000 0.245 30 D C -0.164 176.195 176.300 0.098 0.000 1.106 30 D CA 0.101 54.188 54.000 0.144 0.000 0.905 30 D CB 0.979 41.790 40.800 0.018 0.000 1.202 30 D HN 0.052 nan 8.370 nan 0.000 0.426 31 F N 2.575 122.275 119.950 -0.416 0.000 2.436 31 F HA 0.348 4.875 4.527 0.000 0.000 0.340 31 F C -1.152 174.235 175.800 -0.689 0.000 1.113 31 F CA -0.617 56.959 58.000 -0.705 0.000 1.022 31 F CB 0.535 39.038 39.000 -0.827 0.000 1.128 31 F HN 0.165 nan 8.300 nan 0.000 0.466 32 Y N 5.859 125.566 120.300 -0.988 0.000 2.576 32 Y HA 0.719 5.269 4.550 0.000 0.000 0.346 32 Y C -0.201 175.143 175.900 -0.927 0.000 1.018 32 Y CA -1.336 56.328 58.100 -0.726 0.000 1.050 32 Y CB 1.752 39.983 38.460 -0.382 0.000 1.280 32 Y HN 0.574 nan 8.280 nan 0.000 0.474 33 I N -0.812 119.528 120.570 -0.383 0.000 3.102 33 I HA 0.893 5.063 4.170 0.000 0.000 0.310 33 I C -1.368 174.674 176.117 -0.124 0.000 1.246 33 I CA -1.538 59.591 61.300 -0.285 0.000 0.979 33 I CB 2.280 40.138 38.000 -0.237 0.000 1.267 33 I HN 0.394 nan 8.210 nan 0.000 0.451 34 V N 0.046 119.917 119.914 -0.071 0.000 2.815 34 V HA 0.958 5.078 4.120 0.000 0.000 0.314 34 V C 0.003 176.091 176.094 -0.009 0.000 1.064 34 V CA -0.429 61.846 62.300 -0.042 0.000 0.952 34 V CB 1.484 33.283 31.823 -0.040 0.000 1.020 34 V HN 1.119 nan 8.190 nan 0.000 0.439 35 A N 3.564 126.374 122.820 -0.017 0.000 2.938 35 A HA 0.690 5.011 4.320 0.000 0.000 0.344 35 A C -1.390 176.183 177.584 -0.018 0.000 1.142 35 A CA -1.328 50.704 52.037 -0.008 0.000 0.841 35 A CB 0.450 19.442 19.000 -0.015 0.000 1.083 35 A HN 0.754 nan 8.150 nan 0.000 0.479 36 P HA -0.150 nan 4.420 nan 0.000 0.222 36 P C 0.400 177.686 177.300 -0.024 0.000 1.147 36 P CA 1.279 64.370 63.100 -0.016 0.000 0.790 36 P CB 0.364 32.067 31.700 0.005 0.000 0.780 37 D N -0.613 119.765 120.400 -0.037 0.000 2.328 37 D HA 0.045 4.685 4.640 0.000 0.000 0.221 37 D C 0.077 176.361 176.300 -0.026 0.000 1.072 37 D CA -0.074 53.902 54.000 -0.040 0.000 0.850 37 D CB -0.277 40.479 40.800 -0.073 0.000 0.922 37 D HN -0.142 nan 8.370 nan 0.000 0.516 38 V N 1.437 121.337 119.914 -0.023 0.000 2.572 38 V HA 0.170 4.290 4.120 0.000 0.000 0.291 38 V C 0.512 176.597 176.094 -0.016 0.000 1.039 38 V CA 0.279 62.568 62.300 -0.019 0.000 1.055 38 V CB 1.100 32.910 31.823 -0.022 0.000 0.969 38 V HN 0.095 nan 8.190 nan 0.000 0.482 39 E N 3.057 123.250 120.200 -0.012 0.000 2.369 39 E HA 0.745 5.095 4.350 0.000 0.000 0.270 39 E C -1.694 174.900 176.600 -0.010 0.000 0.909 39 E CA -0.833 55.561 56.400 -0.009 0.000 0.775 39 E CB 2.861 32.559 29.700 -0.005 0.000 1.270 39 E HN 0.365 nan 8.360 nan 0.000 0.445 40 V N 2.668 122.576 119.914 -0.011 0.000 2.569 40 V HA 0.211 4.332 4.120 0.000 0.000 0.301 40 V C -0.175 175.912 176.094 -0.012 0.000 1.044 40 V CA -0.872 61.421 62.300 -0.012 0.000 0.874 40 V CB 1.461 33.274 31.823 -0.016 0.000 1.002 40 V HN 0.766 nan 8.190 nan 0.000 0.424 41 N N 3.575 122.269 118.700 -0.010 0.000 2.741 41 N HA -0.209 4.531 4.740 0.000 0.000 0.250 41 N C 1.198 176.704 175.510 -0.006 0.000 1.115 41 N CA 1.863 54.907 53.050 -0.009 0.000 0.724 41 N CB -1.013 37.466 38.487 -0.014 0.000 1.090 41 N HN 1.661 nan 8.380 nan 0.000 0.558 42 G N -1.908 106.890 108.800 -0.003 0.000 2.162 42 G HA2 -0.371 3.589 3.960 0.000 0.000 0.260 42 G HA3 -0.371 3.589 3.960 0.000 0.000 0.260 42 G C 0.120 175.022 174.900 0.004 0.000 0.976 42 G CA 1.135 46.236 45.100 0.002 0.000 0.655 42 G HN 0.466 nan 8.290 nan 0.000 0.533 43 K N 0.641 121.041 120.400 -0.000 0.000 2.156 43 K HA 0.639 4.959 4.320 0.000 0.000 0.254 43 K C -2.435 174.167 176.600 0.004 0.000 0.950 43 K CA -2.340 53.950 56.287 0.004 0.000 0.849 43 K CB 1.231 33.725 32.500 -0.010 0.000 1.100 43 K HN -0.041 nan 8.250 nan 0.000 0.434 44 P HA 0.062 nan 4.420 nan 0.000 0.265 44 P C -0.956 176.342 177.300 -0.004 0.000 1.193 44 P CA 0.117 63.223 63.100 0.010 0.000 0.765 44 P CB 0.710 32.426 31.700 0.026 0.000 0.823 45 A N 3.081 125.892 122.820 -0.016 0.000 3.165 45 A HA 0.495 4.816 4.320 0.000 0.000 0.212 45 A C 0.675 178.236 177.584 -0.038 0.000 0.935 45 A CA -0.198 51.823 52.037 -0.027 0.000 1.100 45 A CB -0.404 18.582 19.000 -0.023 0.000 1.260 45 A HN 0.574 nan 8.150 nan 0.000 0.532 46 G N 0.252 109.026 108.800 -0.044 0.000 2.484 46 G HA2 0.418 4.378 3.960 0.000 0.000 0.235 46 G HA3 0.418 4.378 3.960 0.000 0.000 0.235 46 G C -0.148 174.708 174.900 -0.073 0.000 1.282 46 G CA 0.168 45.236 45.100 -0.053 0.000 0.857 46 G HN 0.590 nan 8.290 nan 0.000 0.571 47 E N -0.092 120.070 120.200 -0.063 0.000 2.336 47 E HA 0.512 4.863 4.350 0.000 0.000 0.267 47 E C -0.807 175.753 176.600 -0.068 0.000 0.906 47 E CA -0.782 55.576 56.400 -0.069 0.000 0.781 47 E CB 2.577 32.249 29.700 -0.047 0.000 1.261 47 E HN 0.332 nan 8.360 nan 0.000 0.436 48 I N 2.440 122.968 120.570 -0.070 0.000 2.389 48 I HA 0.324 4.494 4.170 0.000 0.000 0.288 48 I C -1.087 175.022 176.117 -0.014 0.000 0.999 48 I CA -0.664 60.603 61.300 -0.055 0.000 1.129 48 I CB 0.782 38.735 38.000 -0.079 0.000 1.288 48 I HN 0.191 nan 8.210 nan 0.000 0.444 49 L N 5.975 127.194 121.223 -0.006 0.000 2.333 49 L HA 0.607 4.947 4.340 0.000 0.000 0.263 49 L C -0.192 176.663 176.870 -0.025 0.000 1.014 49 L CA -0.582 54.253 54.840 -0.008 0.000 0.820 49 L CB 1.700 43.734 42.059 -0.041 0.000 1.352 49 L HN 0.481 nan 8.230 nan 0.000 0.421 50 R N 1.594 122.034 120.500 -0.099 0.000 2.460 50 R HA 0.705 5.045 4.340 0.000 0.000 0.303 50 R C -1.373 174.788 176.300 -0.232 0.000 0.968 50 R CA -0.598 55.284 56.100 -0.362 0.000 0.889 50 R CB 0.990 31.066 30.300 -0.374 0.000 1.123 50 R HN 0.480 nan 8.270 nan 0.000 0.455 51 I N 3.274 123.704 120.570 -0.233 0.000 2.404 51 I HA 0.170 4.341 4.170 0.000 0.000 0.293 51 I C -0.229 175.886 176.117 -0.004 0.000 0.992 51 I CA -0.683 60.591 61.300 -0.044 0.000 1.149 51 I CB 1.570 39.639 38.000 0.116 0.000 1.315 51 I HN 0.678 nan 8.210 nan 0.000 0.446 52 D N 6.463 126.866 120.400 0.006 0.000 2.325 52 D HA 0.148 4.788 4.640 0.000 0.000 0.251 52 D C 1.064 177.395 176.300 0.053 0.000 1.196 52 D CA -0.208 53.803 54.000 0.017 0.000 0.866 52 D CB 1.229 42.035 40.800 0.010 0.000 1.101 52 D HN 0.443 nan 8.370 nan 0.000 0.476 53 L N 3.610 124.873 121.223 0.066 0.000 2.362 53 L HA -0.133 4.207 4.340 0.000 0.000 0.219 53 L C 2.209 179.127 176.870 0.081 0.000 1.134 53 L CA 0.833 55.727 54.840 0.091 0.000 0.807 53 L CB -0.074 42.046 42.059 0.102 0.000 0.927 53 L HN 0.311 nan 8.230 nan 0.000 0.447 54 K N -0.541 119.894 120.400 0.058 0.000 2.137 54 K HA -0.037 4.283 4.320 0.000 0.000 0.202 54 K C 1.957 178.578 176.600 0.034 0.000 1.052 54 K CA 1.678 57.992 56.287 0.045 0.000 0.961 54 K CB 0.018 32.539 32.500 0.036 0.000 0.741 54 K HN 0.362 nan 8.250 nan 0.000 0.452 55 T N -4.088 110.483 114.554 0.029 0.000 2.971 55 T HA 0.233 4.583 4.350 0.000 0.000 0.252 55 T C 1.429 176.139 174.700 0.017 0.000 1.022 55 T CA 0.412 62.523 62.100 0.019 0.000 0.980 55 T CB 0.864 69.740 68.868 0.013 0.000 1.044 55 T HN 0.278 nan 8.240 nan 0.000 0.501 56 G N 1.804 110.621 108.800 0.029 0.000 2.179 56 G HA2 -0.284 3.677 3.960 0.000 0.000 0.260 56 G HA3 -0.284 3.677 3.960 0.000 0.000 0.260 56 G C -0.024 174.887 174.900 0.017 0.000 0.977 56 G CA 0.313 45.431 45.100 0.030 0.000 0.641 56 G HN 0.843 nan 8.290 nan 0.000 0.533 57 K N 1.017 121.423 120.400 0.010 0.000 2.401 57 K HA 0.358 4.678 4.320 0.000 0.000 0.278 57 K C 0.411 177.008 176.600 -0.005 0.000 1.018 57 K CA 0.119 56.406 56.287 0.001 0.000 0.981 57 K CB 0.196 32.695 32.500 -0.001 0.000 0.933 57 K HN 0.287 nan 8.250 nan 0.000 0.477 58 K N 2.352 122.746 120.400 -0.010 0.000 2.159 58 K HA 0.245 4.565 4.320 0.000 0.000 0.266 58 K C -0.889 175.698 176.600 -0.021 0.000 0.975 58 K CA -0.625 55.651 56.287 -0.019 0.000 0.865 58 K CB 1.936 34.427 32.500 -0.016 0.000 1.087 58 K HN 0.451 nan 8.250 nan 0.000 0.446 59 T N 1.559 116.095 114.554 -0.031 0.000 2.847 59 T HA 0.183 4.533 4.350 0.000 0.000 0.291 59 T C -0.400 174.292 174.700 -0.014 0.000 0.998 59 T CA -0.694 61.394 62.100 -0.020 0.000 0.967 59 T CB 1.181 70.036 68.868 -0.022 0.000 0.954 59 T HN 0.178 nan 8.240 nan 0.000 0.441 60 V N 5.753 125.662 119.914 -0.008 0.000 2.470 60 V HA 0.176 4.296 4.120 0.000 0.000 0.276 60 V C 1.486 177.584 176.094 0.007 0.000 1.040 60 V CA 0.087 62.383 62.300 -0.006 0.000 1.008 60 V CB 0.026 31.842 31.823 -0.011 0.000 0.990 60 V HN 0.912 nan 8.190 nan 0.000 0.477 61 I N 1.644 122.225 120.570 0.018 0.000 3.708 61 I HA 0.394 4.564 4.170 0.000 0.000 0.302 61 I C 0.666 176.792 176.117 0.015 0.000 1.255 61 I CA 0.350 61.671 61.300 0.035 0.000 1.362 61 I CB 0.666 38.716 38.000 0.083 0.000 1.100 61 I HN 0.596 nan 8.210 nan 0.000 0.434 62 C N 1.601 120.889 119.300 -0.018 0.000 2.891 62 C HA 0.474 4.934 4.460 0.000 0.000 0.342 62 C C -1.104 173.818 174.990 -0.112 0.000 1.126 62 C CA -0.638 58.344 59.018 -0.058 0.000 1.322 62 C CB 1.728 29.414 27.740 -0.090 0.000 1.763 62 C HN 0.365 nan 8.230 nan 0.000 0.491 63 K N 5.496 125.820 120.400 -0.126 0.000 2.679 63 K HA 0.310 4.630 4.320 0.000 0.000 0.188 63 K C -2.448 174.008 176.600 -0.240 0.000 1.055 63 K CA -1.053 55.150 56.287 -0.139 0.000 1.006 63 K CB 1.192 33.653 32.500 -0.066 0.000 1.317 63 K HN 0.603 nan 8.250 nan 0.000 0.584 64 P HA -0.038 nan 4.420 nan 0.000 0.268 64 P C -0.812 176.288 177.300 -0.333 0.000 1.205 64 P CA 0.135 62.717 63.100 -0.864 0.000 0.771 64 P CB 0.851 31.922 31.700 -1.048 0.000 0.858 65 E N 1.275 121.423 120.200 -0.086 0.000 2.375 65 E HA 0.584 4.935 4.350 0.000 0.000 0.280 65 E C -1.847 174.896 176.600 0.239 0.000 0.972 65 E CA -1.110 55.344 56.400 0.090 0.000 0.782 65 E CB 1.237 30.979 29.700 0.070 0.000 1.229 65 E HN 0.062 nan 8.360 nan 0.000 0.439 66 V N 2.926 122.959 119.914 0.198 0.000 2.569 66 V HA 0.434 4.554 4.120 0.000 0.000 0.301 66 V C -0.160 176.071 176.094 0.228 0.000 1.044 66 V CA -1.056 61.358 62.300 0.190 0.000 0.874 66 V CB 1.452 33.365 31.823 0.151 0.000 1.002 66 V HN 0.877 nan 8.190 nan 0.000 0.424 67 N N 3.650 122.447 118.700 0.162 0.000 2.721 67 N HA -0.230 4.510 4.740 0.000 0.000 0.249 67 N C 1.224 176.780 175.510 0.078 0.000 1.072 67 N CA 1.573 54.719 53.050 0.161 0.000 0.710 67 N CB -0.735 37.906 38.487 0.257 0.000 0.993 67 N HN 1.607 nan 8.380 nan 0.000 0.547 68 G N -1.708 107.104 108.800 0.019 0.000 2.205 68 G HA2 -0.369 3.591 3.960 0.000 0.000 0.261 68 G HA3 -0.369 3.591 3.960 0.000 0.000 0.261 68 G C -0.116 174.673 174.900 -0.187 0.000 0.980 68 G CA 0.518 45.550 45.100 -0.114 0.000 0.632 68 G HN 0.473 nan 8.290 nan 0.000 0.533 69 Y N 1.776 122.081 120.300 0.008 0.000 2.404 69 Y HA 0.491 5.041 4.550 0.000 0.000 0.344 69 Y C 1.431 177.325 175.900 -0.010 0.000 0.995 69 Y CA 0.049 58.149 58.100 -0.001 0.000 1.201 69 Y CB 1.083 39.543 38.460 -0.000 0.000 1.151 69 Y HN 0.294 nan 8.280 nan 0.000 0.517 70 G N 2.013 110.865 108.800 0.087 0.000 2.441 70 G HA2 0.395 4.355 3.960 0.000 0.000 0.243 70 G HA3 0.395 4.355 3.960 0.000 0.000 0.243 70 G C 0.417 175.332 174.900 0.024 0.000 1.281 70 G CA -0.198 44.919 45.100 0.028 0.000 0.854 70 G HN 0.851 nan 8.290 nan 0.000 0.560 71 G N -0.602 108.175 108.800 -0.039 0.000 2.562 71 G HA2 0.492 4.452 3.960 0.000 0.000 0.275 71 G HA3 0.492 4.452 3.960 0.000 0.000 0.275 71 G C -0.148 174.721 174.900 -0.052 0.000 1.196 71 G CA -0.749 44.315 45.100 -0.060 0.000 0.908 71 G HN 0.607 nan 8.290 nan 0.000 0.524 72 I N 2.111 122.654 120.570 -0.046 0.000 2.862 72 I HA 0.199 4.369 4.170 0.000 0.000 0.285 72 I C -2.228 173.865 176.117 -0.040 0.000 1.339 72 I CA -1.618 59.663 61.300 -0.032 0.000 1.002 72 I CB 1.910 39.905 38.000 -0.007 0.000 1.618 72 I HN 0.242 nan 8.210 nan 0.000 0.593 73 P HA 0.052 nan 4.420 nan 0.000 0.267 73 P C 0.289 177.572 177.300 -0.029 0.000 1.209 73 P CA 0.307 63.368 63.100 -0.064 0.000 0.763 73 P CB 1.981 33.624 31.700 -0.095 0.000 0.816 74 A N 3.308 126.119 122.820 -0.015 0.000 2.242 74 A HA 0.543 4.863 4.320 0.000 0.000 0.205 74 A C 0.870 178.469 177.584 0.026 0.000 1.353 74 A CA 0.584 52.633 52.037 0.020 0.000 1.005 74 A CB 0.250 19.272 19.000 0.035 0.000 1.127 74 A HN 0.603 nan 8.150 nan 0.000 0.498 75 G N -1.277 107.524 108.800 0.002 0.000 2.696 75 G HA2 0.508 4.468 3.960 0.000 0.000 0.295 75 G HA3 0.508 4.468 3.960 0.000 0.000 0.295 75 G C -1.167 173.728 174.900 -0.008 0.000 1.398 75 G CA -0.269 44.836 45.100 0.008 0.000 0.920 75 G HN 0.382 nan 8.290 nan 0.000 0.492 76 C N 0.261 119.557 119.300 -0.006 0.000 2.994 76 C HA 0.899 5.360 4.460 0.000 0.000 0.304 76 C C -0.889 174.134 174.990 0.056 0.000 1.273 76 C CA -0.955 58.063 59.018 -0.000 0.000 1.537 76 C CB 2.104 29.806 27.740 -0.063 0.000 2.001 76 C HN 0.715 nan 8.230 nan 0.000 0.471 77 Q N 0.413 120.295 119.800 0.137 0.000 2.309 77 Q HA 0.371 4.711 4.340 0.000 0.000 0.273 77 Q C -1.137 175.109 176.000 0.411 0.000 1.040 77 Q CA -0.195 55.779 55.803 0.286 0.000 0.834 77 Q CB 2.161 31.040 28.738 0.234 0.000 1.345 77 Q HN 0.943 nan 8.270 nan 0.000 0.414 78 C N 1.722 121.278 119.300 0.427 0.000 2.365 78 C HA 0.415 4.875 4.460 0.000 0.000 0.351 78 C C 0.388 175.630 174.990 0.420 0.000 1.240 78 C CA -0.108 59.127 59.018 0.362 0.000 2.062 78 C CB 0.549 28.437 27.740 0.248 0.000 2.387 78 C HN 0.778 nan 8.230 nan 0.000 0.537 79 D N 1.757 122.385 120.400 0.381 0.000 2.360 79 D HA 0.191 4.831 4.640 0.000 0.000 0.242 79 D C 1.036 177.288 176.300 -0.080 0.000 1.184 79 D CA -0.062 54.059 54.000 0.202 0.000 0.930 79 D CB 0.653 41.689 40.800 0.394 0.000 1.161 79 D HN 0.697 nan 8.370 nan 0.000 0.447 80 R N 0.607 120.885 120.500 -0.370 0.000 2.074 80 R HA -0.006 4.334 4.340 0.000 0.000 0.218 80 R C 0.719 176.872 176.300 -0.246 0.000 1.137 80 R CA 0.541 56.316 56.100 -0.541 0.000 0.998 80 R CB 0.100 29.648 30.300 -1.253 0.000 0.895 80 R HN 0.427 nan 8.270 nan 0.000 0.442 81 D N 0.308 120.616 120.400 -0.153 0.000 2.289 81 D HA 0.080 4.720 4.640 0.000 0.000 0.207 81 D C -0.107 176.202 176.300 0.014 0.000 0.966 81 D CA 0.678 54.649 54.000 -0.048 0.000 0.868 81 D CB 0.600 41.388 40.800 -0.020 0.000 0.943 81 D HN 0.252 nan 8.370 nan 0.000 0.514 82 A N 0.339 123.183 122.820 0.040 0.000 2.414 82 A HA 0.331 4.652 4.320 0.000 0.000 0.306 82 A C -0.361 177.264 177.584 0.068 0.000 1.054 82 A CA -0.693 51.382 52.037 0.062 0.000 0.724 82 A CB 1.069 20.121 19.000 0.086 0.000 1.267 82 A HN -0.026 nan 8.150 nan 0.000 0.418 83 N N 2.070 120.803 118.700 0.056 0.000 2.895 83 N HA 0.126 4.866 4.740 0.000 0.000 0.277 83 N C -0.484 175.050 175.510 0.040 0.000 1.185 83 N CA 0.101 53.185 53.050 0.058 0.000 1.106 83 N CB 0.044 38.568 38.487 0.060 0.000 1.422 83 N HN 0.737 nan 8.380 nan 0.000 0.521 84 Q N 1.913 121.748 119.800 0.059 0.000 2.416 84 Q HA 0.459 4.799 4.340 0.000 0.000 0.281 84 Q C -1.342 174.685 176.000 0.045 0.000 1.067 84 Q CA -0.954 54.852 55.803 0.005 0.000 0.809 84 Q CB 1.588 30.316 28.738 -0.018 0.000 1.418 84 Q HN 0.213 nan 8.270 nan 0.000 0.411 85 L N 1.725 122.906 121.223 -0.070 0.000 2.295 85 L HA 0.523 4.863 4.340 0.000 0.000 0.285 85 L C -0.948 175.888 176.870 -0.057 0.000 1.035 85 L CA -0.761 54.068 54.840 -0.018 0.000 0.806 85 L CB 0.755 42.708 42.059 -0.176 0.000 1.214 85 L HN 0.584 nan 8.230 nan 0.000 0.426 86 F N 2.455 122.434 119.950 0.047 0.000 2.405 86 F HA 0.410 4.937 4.527 0.000 0.000 0.355 86 F C 0.105 175.866 175.800 -0.065 0.000 1.121 86 F CA -0.452 57.545 58.000 -0.006 0.000 1.112 86 F CB 1.605 40.600 39.000 -0.008 0.000 1.126 86 F HN 0.014 nan 8.300 nan 0.000 0.481 87 V N 3.696 123.609 119.914 -0.002 0.000 2.448 87 V HA 0.646 4.766 4.120 0.000 0.000 0.295 87 V C -0.073 175.993 176.094 -0.048 0.000 1.025 87 V CA -1.150 61.129 62.300 -0.037 0.000 0.859 87 V CB 1.467 33.238 31.823 -0.086 0.000 0.988 87 V HN 0.837 nan 8.190 nan 0.000 0.431 88 A N 3.440 126.238 122.820 -0.038 0.000 2.354 88 A HA 0.518 4.838 4.320 0.000 0.000 0.281 88 A C -0.200 177.355 177.584 -0.049 0.000 1.174 88 A CA -0.163 51.846 52.037 -0.046 0.000 0.828 88 A CB 0.144 19.124 19.000 -0.033 0.000 1.099 88 A HN 0.803 nan 8.150 nan 0.000 0.516 89 D N 3.353 123.717 120.400 -0.060 0.000 2.408 89 D HA 0.276 4.916 4.640 0.000 0.000 0.243 89 D C 0.855 177.129 176.300 -0.044 0.000 1.075 89 D CA -0.516 53.450 54.000 -0.058 0.000 0.832 89 D CB 1.063 41.817 40.800 -0.077 0.000 1.162 89 D HN 0.398 nan 8.370 nan 0.000 0.515 90 M N 2.596 122.179 119.600 -0.029 0.000 2.446 90 M HA -0.081 4.399 4.480 0.000 0.000 0.263 90 M C 1.351 177.643 176.300 -0.014 0.000 1.066 90 M CA 1.073 56.363 55.300 -0.017 0.000 1.087 90 M CB -0.203 32.401 32.600 0.006 0.000 1.406 90 M HN 0.314 nan 8.290 nan 0.000 0.459 91 R N -0.696 119.791 120.500 -0.021 0.000 2.257 91 R HA 0.300 4.640 4.340 0.000 0.000 0.195 91 R C 1.783 178.057 176.300 -0.043 0.000 0.921 91 R CA 0.504 56.590 56.100 -0.024 0.000 1.069 91 R CB 0.112 30.410 30.300 -0.003 0.000 1.115 91 R HN 0.364 nan 8.270 nan 0.000 0.571 92 L N -0.452 120.744 121.223 -0.044 0.000 2.693 92 L HA 0.304 4.644 4.340 0.000 0.000 0.235 92 L C 1.074 177.906 176.870 -0.064 0.000 1.127 92 L CA 0.350 55.163 54.840 -0.045 0.000 0.914 92 L CB 0.210 42.252 42.059 -0.028 0.000 1.193 92 L HN 0.286 nan 8.230 nan 0.000 0.502 93 G N 1.292 110.047 108.800 -0.074 0.000 2.520 93 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 93 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 93 G C -0.858 173.969 174.900 -0.123 0.000 1.161 93 G CA -0.146 44.890 45.100 -0.108 0.000 0.946 93 G HN 0.006 nan 8.290 nan 0.000 0.565 94 L N 1.250 122.368 121.223 -0.174 0.000 2.282 94 L HA 0.823 5.163 4.340 0.000 0.000 0.288 94 L C 0.003 176.776 176.870 -0.162 0.000 1.033 94 L CA -0.541 54.194 54.840 -0.175 0.000 0.807 94 L CB 0.955 42.857 42.059 -0.261 0.000 1.209 94 L HN 0.601 nan 8.230 nan 0.000 0.423 95 L N 5.188 126.334 121.223 -0.129 0.000 2.323 95 L HA 0.700 5.040 4.340 0.000 0.000 0.265 95 L C -0.940 175.791 176.870 -0.231 0.000 1.012 95 L CA -1.160 53.611 54.840 -0.115 0.000 0.820 95 L CB 2.166 44.197 42.059 -0.046 0.000 1.334 95 L HN 0.222 nan 8.230 nan 0.000 0.427 96 V N 2.403 122.155 119.914 -0.270 0.000 2.407 96 V HA 0.423 4.543 4.120 0.000 0.000 0.291 96 V C -0.286 175.678 176.094 -0.216 0.000 1.018 96 V CA -0.548 61.465 62.300 -0.478 0.000 0.842 96 V CB 2.058 33.515 31.823 -0.609 0.000 0.996 96 V HN 0.420 nan 8.190 nan 0.000 0.426 97 V N 5.032 124.829 119.914 -0.194 0.000 2.459 97 V HA 0.505 4.625 4.120 0.000 0.000 0.295 97 V C -0.217 175.815 176.094 -0.104 0.000 1.029 97 V CA -0.785 61.463 62.300 -0.087 0.000 0.874 97 V CB 1.876 33.642 31.823 -0.095 0.000 0.985 97 V HN 0.775 nan 8.190 nan 0.000 0.438 98 Q N 1.470 121.239 119.800 -0.051 0.000 2.212 98 Q HA 0.295 4.635 4.340 0.000 0.000 0.238 98 Q C 1.399 177.380 176.000 -0.031 0.000 0.955 98 Q CA 0.044 55.822 55.803 -0.042 0.000 0.906 98 Q CB 1.198 29.926 28.738 -0.018 0.000 1.215 98 Q HN 0.964 nan 8.270 nan 0.000 0.478 99 T N -2.543 112.004 114.554 -0.011 0.000 2.977 99 T HA -0.148 4.203 4.350 0.000 0.000 0.271 99 T C 0.773 175.510 174.700 0.062 0.000 1.105 99 T CA 1.415 63.538 62.100 0.040 0.000 1.116 99 T CB -0.089 68.829 68.868 0.085 0.000 0.878 99 T HN 0.601 nan 8.240 nan 0.000 0.509 100 D N 0.552 120.976 120.400 0.039 0.000 2.340 100 D HA 0.240 4.880 4.640 0.000 0.000 0.220 100 D C 1.688 178.014 176.300 0.043 0.000 1.039 100 D CA 0.628 54.653 54.000 0.041 0.000 0.866 100 D CB -0.533 40.284 40.800 0.029 0.000 0.913 100 D HN 0.573 nan 8.370 nan 0.000 0.523 101 G N 0.203 109.031 108.800 0.046 0.000 2.254 101 G HA2 -0.259 3.701 3.960 0.000 0.000 0.225 101 G HA3 -0.259 3.701 3.960 0.000 0.000 0.225 101 G C 0.555 175.523 174.900 0.113 0.000 1.003 101 G CA 0.250 45.386 45.100 0.061 0.000 0.622 101 G HN 0.758 nan 8.290 nan 0.000 0.507 102 T N 0.184 114.789 114.554 0.085 0.000 2.926 102 T HA 0.585 4.936 4.350 0.000 0.000 0.307 102 T C 0.007 174.791 174.700 0.139 0.000 1.059 102 T CA 0.562 62.713 62.100 0.085 0.000 1.122 102 T CB 1.284 70.148 68.868 -0.007 0.000 0.972 102 T HN 1.627 nan 8.240 nan 0.000 0.545 103 F N -1.353 118.555 119.950 -0.070 0.000 2.664 103 F HA 0.868 5.395 4.527 0.000 0.000 0.317 103 F C -0.867 174.876 175.800 -0.094 0.000 1.108 103 F CA -1.472 56.470 58.000 -0.097 0.000 0.957 103 F CB 1.793 40.735 39.000 -0.096 0.000 1.365 103 F HN 0.819 nan 8.300 nan 0.000 0.475 104 E N 0.773 120.903 120.200 -0.117 0.000 2.343 104 E HA 0.203 4.553 4.350 0.000 0.000 0.278 104 E C -1.817 174.746 176.600 -0.061 0.000 0.910 104 E CA -0.720 55.555 56.400 -0.209 0.000 0.757 104 E CB 2.228 31.820 29.700 -0.179 0.000 1.218 104 E HN 0.856 nan 8.360 nan 0.000 0.435 105 E N 5.406 125.565 120.200 -0.069 0.000 2.290 105 E HA 0.056 4.406 4.350 0.000 0.000 0.277 105 E C 0.754 177.286 176.600 -0.114 0.000 1.035 105 E CA -0.403 55.967 56.400 -0.051 0.000 0.873 105 E CB 0.617 30.296 29.700 -0.035 0.000 1.029 105 E HN 0.533 nan 8.360 nan 0.000 0.419 106 I N 2.986 123.452 120.570 -0.174 0.000 2.286 106 I HA -0.036 4.134 4.170 0.000 0.000 0.245 106 I C 0.926 176.932 176.117 -0.186 0.000 1.104 106 I CA 1.076 62.232 61.300 -0.240 0.000 1.397 106 I CB -0.848 36.865 38.000 -0.479 0.000 1.072 106 I HN 0.523 nan 8.210 nan 0.000 0.417 107 A N -0.021 122.688 122.820 -0.184 0.000 2.488 107 A HA 0.465 4.786 4.320 0.000 0.000 0.298 107 A C 0.502 178.017 177.584 -0.115 0.000 1.044 107 A CA -0.585 51.374 52.037 -0.130 0.000 0.693 107 A CB 1.293 20.208 19.000 -0.141 0.000 1.272 107 A HN 0.092 nan 8.150 nan 0.000 0.402 108 K N 0.333 120.687 120.400 -0.077 0.000 2.393 108 K HA 0.184 4.505 4.320 0.000 0.000 0.193 108 K C -0.129 176.436 176.600 -0.058 0.000 1.026 108 K CA 0.823 57.071 56.287 -0.065 0.000 1.064 108 K CB 0.258 32.730 32.500 -0.046 0.000 0.833 108 K HN 0.597 nan 8.250 nan 0.000 0.521 109 K N 0.921 121.287 120.400 -0.057 0.000 2.597 109 K HA 0.059 4.380 4.320 0.000 0.000 0.282 109 K C -1.683 174.896 176.600 -0.034 0.000 0.975 109 K CA -0.789 55.476 56.287 -0.036 0.000 0.867 109 K CB 1.782 34.272 32.500 -0.017 0.000 1.465 109 K HN -0.046 nan 8.250 nan 0.000 0.417 110 D N -0.470 119.929 120.400 -0.002 0.000 2.478 110 D HA 0.032 4.672 4.640 0.000 0.000 0.269 110 D C 0.987 177.309 176.300 0.035 0.000 1.232 110 D CA -0.316 53.700 54.000 0.027 0.000 1.059 110 D CB 0.449 41.331 40.800 0.138 0.000 1.104 110 D HN 0.394 nan 8.370 nan 0.000 0.566 111 S N -1.317 114.411 115.700 0.047 0.000 2.440 111 S HA -0.209 4.262 4.470 0.000 0.000 0.238 111 S C 1.072 175.687 174.600 0.025 0.000 1.010 111 S CA 0.911 59.129 58.200 0.030 0.000 0.972 111 S CB -0.628 62.587 63.200 0.025 0.000 0.774 111 S HN 0.597 nan 8.310 nan 0.000 0.501 112 E N 0.495 120.715 120.200 0.033 0.000 2.463 112 E HA 0.300 4.650 4.350 0.000 0.000 0.193 112 E C 1.111 177.722 176.600 0.019 0.000 1.041 112 E CA 0.155 56.569 56.400 0.024 0.000 0.879 112 E CB 0.103 29.819 29.700 0.027 0.000 0.997 112 E HN 0.702 nan 8.360 nan 0.000 0.478 113 G N 2.269 111.080 108.800 0.019 0.000 2.157 113 G HA2 -0.311 3.650 3.960 0.000 0.000 0.248 113 G HA3 -0.311 3.650 3.960 0.000 0.000 0.248 113 G C 0.218 175.124 174.900 0.010 0.000 0.979 113 G CA -0.075 45.031 45.100 0.010 0.000 0.650 113 G HN 0.160 nan 8.290 nan 0.000 0.529 114 R N 0.305 120.819 120.500 0.023 0.000 2.490 114 R HA 0.543 4.883 4.340 0.000 0.000 0.278 114 R C 0.913 177.227 176.300 0.022 0.000 1.069 114 R CA -0.665 55.450 56.100 0.025 0.000 1.080 114 R CB 0.676 31.003 30.300 0.044 0.000 1.030 114 R HN 0.288 nan 8.270 nan 0.000 0.491 115 R N 1.598 122.102 120.500 0.008 0.000 2.694 115 R HA 0.073 4.413 4.340 0.000 0.000 0.268 115 R C 0.340 176.650 176.300 0.017 0.000 1.061 115 R CA -0.168 55.928 56.100 -0.006 0.000 1.133 115 R CB 0.385 30.672 30.300 -0.022 0.000 1.020 115 R HN 0.245 nan 8.270 nan 0.000 0.475 116 M N 1.913 121.503 119.600 -0.018 0.000 2.240 116 M HA 0.059 4.539 4.480 0.000 0.000 0.333 116 M C 0.252 176.578 176.300 0.043 0.000 1.110 116 M CA 0.631 55.921 55.300 -0.017 0.000 1.173 116 M CB 0.793 33.311 32.600 -0.138 0.000 1.458 116 M HN 0.466 nan 8.290 nan 0.000 0.458 117 Q N -0.031 119.861 119.800 0.153 0.000 2.226 117 Q HA 0.536 4.876 4.340 0.000 0.000 0.256 117 Q C 0.309 176.362 176.000 0.088 0.000 0.962 117 Q CA -0.650 55.236 55.803 0.139 0.000 0.887 117 Q CB 1.600 30.459 28.738 0.202 0.000 1.282 117 Q HN 0.896 nan 8.270 nan 0.000 0.449 118 G N 0.550 109.374 108.800 0.041 0.000 2.432 118 G HA2 0.196 4.156 3.960 0.000 0.000 0.239 118 G HA3 0.196 4.156 3.960 0.000 0.000 0.239 118 G C -0.437 174.463 174.900 -0.001 0.000 1.291 118 G CA -0.254 44.847 45.100 0.003 0.000 0.863 118 G HN 0.589 nan 8.290 nan 0.000 0.560 119 C N 2.105 121.392 119.300 -0.021 0.000 2.397 119 C HA 0.468 4.928 4.460 0.000 0.000 0.343 119 C C 1.441 176.400 174.990 -0.051 0.000 1.188 119 C CA -0.744 58.259 59.018 -0.026 0.000 1.992 119 C CB 1.890 29.617 27.740 -0.022 0.000 2.358 119 C HN 0.948 nan 8.230 nan 0.000 0.518 120 N N 0.173 118.833 118.700 -0.067 0.000 2.646 120 N HA 0.081 4.821 4.740 0.000 0.000 0.214 120 N C -0.459 175.040 175.510 -0.018 0.000 1.042 120 N CA 0.735 53.755 53.050 -0.051 0.000 0.925 120 N CB 0.497 38.925 38.487 -0.100 0.000 1.383 120 N HN 0.818 nan 8.380 nan 0.000 0.439 121 D N -0.670 119.716 120.400 -0.024 0.000 2.579 121 D HA 0.476 5.116 4.640 0.000 0.000 0.257 121 D C -1.113 175.180 176.300 -0.012 0.000 1.176 121 D CA -0.299 53.700 54.000 -0.002 0.000 0.914 121 D CB 2.263 43.074 40.800 0.018 0.000 1.431 121 D HN 0.364 nan 8.370 nan 0.000 0.454 122 C N -0.145 119.154 119.300 -0.002 0.000 3.288 122 C HA 1.037 5.497 4.460 0.000 0.000 0.318 122 C C -1.288 173.704 174.990 0.002 0.000 1.356 122 C CA -0.843 58.159 59.018 -0.027 0.000 1.359 122 C CB 0.787 28.467 27.740 -0.101 0.000 1.688 122 C HN 0.718 nan 8.230 nan 0.000 0.467 123 A N 0.964 123.787 122.820 0.006 0.000 2.437 123 A HA 0.766 5.086 4.320 0.000 0.000 0.293 123 A C -1.347 176.310 177.584 0.121 0.000 1.038 123 A CA -0.174 51.922 52.037 0.099 0.000 0.708 123 A CB 0.639 19.719 19.000 0.132 0.000 1.251 123 A HN 0.796 nan 8.150 nan 0.000 0.409 124 F N 2.138 122.180 119.950 0.153 0.000 2.412 124 F HA 0.390 4.918 4.527 0.000 0.000 0.348 124 F C 0.864 176.746 175.800 0.137 0.000 1.102 124 F CA -0.142 57.882 58.000 0.040 0.000 1.196 124 F CB 1.310 40.289 39.000 -0.035 0.000 1.144 124 F HN 0.746 nan 8.300 nan 0.000 0.541 125 D N 1.202 121.825 120.400 0.372 0.000 2.432 125 D HA 0.082 4.722 4.640 0.000 0.000 0.258 125 D C 0.359 176.854 176.300 0.325 0.000 1.146 125 D CA -0.330 53.905 54.000 0.392 0.000 1.015 125 D CB 0.268 41.314 40.800 0.410 0.000 1.107 125 D HN 0.352 nan 8.370 nan 0.000 0.529 126 Y N -0.640 119.835 120.300 0.291 0.000 2.639 126 Y HA 0.022 4.572 4.550 0.000 0.000 0.297 126 Y C 1.359 177.302 175.900 0.071 0.000 1.151 126 Y CA 0.443 58.579 58.100 0.061 0.000 1.335 126 Y CB -0.608 37.726 38.460 -0.210 0.000 0.994 126 Y HN 0.534 nan 8.280 nan 0.000 0.548 127 E N -1.300 119.013 120.200 0.188 0.000 2.479 127 E HA 0.190 4.541 4.350 0.000 0.000 0.193 127 E C 1.625 178.179 176.600 -0.076 0.000 1.049 127 E CA 0.487 56.935 56.400 0.080 0.000 0.870 127 E CB 0.131 29.887 29.700 0.095 0.000 0.944 127 E HN 0.452 nan 8.360 nan 0.000 0.492 128 G N 1.755 110.335 108.800 -0.366 0.000 2.175 128 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 128 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 128 G C 0.009 174.748 174.900 -0.269 0.000 0.982 128 G CA -0.366 44.321 45.100 -0.688 0.000 0.641 128 G HN 0.145 nan 8.290 nan 0.000 0.527 129 N N 0.133 118.743 118.700 -0.151 0.000 2.529 129 N HA 0.473 5.213 4.740 0.000 0.000 0.278 129 N C -0.499 174.850 175.510 -0.267 0.000 1.146 129 N CA -0.165 52.731 53.050 -0.256 0.000 0.980 129 N CB 1.913 40.187 38.487 -0.357 0.000 1.124 129 N HN 0.264 nan 8.380 nan 0.000 0.458 130 L N 3.124 124.075 121.223 -0.452 0.000 2.280 130 L HA 0.428 4.768 4.340 0.000 0.000 0.287 130 L C -1.368 175.199 176.870 -0.505 0.000 1.023 130 L CA -0.627 53.880 54.840 -0.555 0.000 0.819 130 L CB 0.341 41.964 42.059 -0.726 0.000 1.212 130 L HN 0.428 nan 8.230 nan 0.000 0.420 131 W N 6.641 127.833 121.300 -0.180 0.000 2.338 131 W HA 0.633 5.293 4.660 0.000 0.000 0.307 131 W C -0.446 175.998 176.519 -0.125 0.000 1.167 131 W CA -0.258 57.008 57.345 -0.130 0.000 1.208 131 W CB 0.706 30.082 29.460 -0.140 0.000 1.228 131 W HN 0.280 nan 8.180 nan 0.000 0.499 132 I N 3.009 123.635 120.570 0.093 0.000 2.545 132 I HA 0.375 4.546 4.170 0.000 0.000 0.292 132 I C 0.240 176.376 176.117 0.031 0.000 1.040 132 I CA -1.100 60.229 61.300 0.049 0.000 1.068 132 I CB 2.106 40.142 38.000 0.059 0.000 1.251 132 I HN 0.320 nan 8.210 nan 0.000 0.424 133 T N 1.940 116.474 114.554 -0.033 0.000 2.845 133 T HA 0.767 5.117 4.350 0.000 0.000 0.288 133 T C -0.167 174.481 174.700 -0.086 0.000 0.980 133 T CA -0.733 61.295 62.100 -0.119 0.000 1.071 133 T CB 1.701 70.465 68.868 -0.173 0.000 0.941 133 T HN 0.731 nan 8.240 nan 0.000 0.487 134 A N 4.492 127.236 122.820 -0.126 0.000 2.893 134 A HA 0.574 4.894 4.320 0.000 0.000 0.333 134 A C -1.836 175.640 177.584 -0.181 0.000 1.152 134 A CA -1.438 50.558 52.037 -0.068 0.000 0.782 134 A CB 0.890 19.960 19.000 0.117 0.000 1.108 134 A HN 0.684 nan 8.150 nan 0.000 0.469 135 P HA 0.081 nan 4.420 nan 0.000 0.231 135 P C 0.803 177.881 177.300 -0.371 0.000 1.168 135 P CA 0.921 63.664 63.100 -0.596 0.000 0.779 135 P CB 0.337 31.187 31.700 -1.418 0.000 0.844 136 A N 0.445 123.168 122.820 -0.162 0.000 2.259 136 A HA 0.565 4.885 4.320 0.000 0.000 0.278 136 A C 1.033 178.750 177.584 0.222 0.000 1.107 136 A CA 0.014 52.078 52.037 0.045 0.000 0.828 136 A CB -0.419 18.594 19.000 0.021 0.000 1.111 136 A HN 0.193 nan 8.150 nan 0.000 0.498 137 G N -0.998 107.948 108.800 0.243 0.000 2.494 137 G HA2 0.449 4.409 3.960 0.000 0.000 0.270 137 G HA3 0.449 4.409 3.960 0.000 0.000 0.270 137 G C -0.179 174.749 174.900 0.047 0.000 1.423 137 G CA -0.568 44.614 45.100 0.137 0.000 1.055 137 G HN 0.811 nan 8.290 nan 0.000 0.536 138 E N -0.658 119.529 120.200 -0.022 0.000 2.437 138 E HA 0.181 4.531 4.350 0.000 0.000 0.263 138 E C 0.849 177.426 176.600 -0.038 0.000 1.030 138 E CA -0.209 56.175 56.400 -0.027 0.000 0.934 138 E CB 0.960 30.626 29.700 -0.056 0.000 0.943 138 E HN 0.383 nan 8.360 nan 0.000 0.444 139 V N 0.061 119.946 119.914 -0.048 0.000 3.432 139 V HA 0.261 4.381 4.120 0.000 0.000 0.304 139 V C 0.540 176.552 176.094 -0.136 0.000 1.107 139 V CA -0.505 61.750 62.300 -0.075 0.000 1.153 139 V CB 0.383 32.159 31.823 -0.078 0.000 1.072 139 V HN 0.754 nan 8.190 nan 0.000 0.485 140 A N 3.118 125.827 122.820 -0.185 0.000 2.507 140 A HA 0.363 4.683 4.320 0.000 0.000 0.235 140 A C -0.564 176.766 177.584 -0.423 0.000 1.070 140 A CA -0.193 51.608 52.037 -0.392 0.000 0.768 140 A CB -0.616 18.108 19.000 -0.460 0.000 1.011 140 A HN 0.958 nan 8.150 nan 0.000 0.502 141 P HA 0.126 nan 4.420 nan 0.000 0.249 141 P C 0.479 177.570 177.300 -0.348 0.000 1.241 141 P CA 0.786 63.383 63.100 -0.839 0.000 0.781 141 P CB -0.335 31.013 31.700 -0.586 0.000 1.088 142 A N 0.839 123.524 122.820 -0.225 0.000 2.507 142 A HA 0.035 4.356 4.320 0.000 0.000 0.235 142 A C 0.349 177.883 177.584 -0.084 0.000 1.070 142 A CA 0.046 52.011 52.037 -0.120 0.000 0.768 142 A CB -0.238 18.703 19.000 -0.098 0.000 1.011 142 A HN 0.091 nan 8.150 nan 0.000 0.502 143 D N 0.949 121.322 120.400 -0.045 0.000 2.455 143 D HA 0.324 4.964 4.640 0.000 0.000 0.241 143 D C 0.715 177.013 176.300 -0.003 0.000 1.138 143 D CA 1.013 55.006 54.000 -0.012 0.000 0.877 143 D CB 0.807 41.603 40.800 -0.007 0.000 1.187 143 D HN 0.739 nan 8.370 nan 0.000 0.451 144 A N 2.539 125.371 122.820 0.021 0.000 2.567 144 A HA 0.314 4.635 4.320 0.000 0.000 0.240 144 A C 0.599 178.217 177.584 0.056 0.000 1.053 144 A CA 0.576 52.637 52.037 0.040 0.000 0.755 144 A CB 0.300 19.329 19.000 0.049 0.000 0.978 144 A HN 0.483 nan 8.150 nan 0.000 0.507 145 T N 0.237 114.846 114.554 0.091 0.000 3.003 145 T HA 0.596 4.947 4.350 0.000 0.000 0.354 145 T C -0.907 173.955 174.700 0.269 0.000 1.651 145 T CA 0.328 62.522 62.100 0.156 0.000 1.103 145 T CB 0.915 69.844 68.868 0.102 0.000 1.450 145 T HN 2.129 nan 8.240 nan 0.000 0.484 146 A N 1.402 124.432 122.820 0.351 0.000 2.527 146 A HA 0.797 5.118 4.320 0.000 0.000 0.293 146 A C 0.443 178.124 177.584 0.162 0.000 1.117 146 A CA -0.129 52.101 52.037 0.321 0.000 0.723 146 A CB 1.502 20.720 19.000 0.364 0.000 1.313 146 A HN 1.412 nan 8.150 nan 0.000 0.411 147 S N -0.029 115.515 115.700 -0.261 0.000 2.582 147 S HA 0.155 4.625 4.470 0.000 0.000 0.249 147 S C 0.936 175.508 174.600 -0.047 0.000 1.072 147 S CA 0.128 57.910 58.200 -0.695 0.000 1.115 147 S CB -0.299 62.226 63.200 -1.126 0.000 0.790 147 S HN 0.653 nan 8.310 nan 0.000 0.459 148 M N 1.506 121.191 119.600 0.142 0.000 2.319 148 M HA 0.083 4.563 4.480 0.000 0.000 0.265 148 M C 1.832 178.115 176.300 -0.028 0.000 1.068 148 M CA 1.753 57.056 55.300 0.004 0.000 1.118 148 M CB -0.426 32.054 32.600 -0.200 0.000 1.395 148 M HN 0.472 nan 8.290 nan 0.000 0.435 149 Q N -1.150 118.645 119.800 -0.009 0.000 2.511 149 Q HA 0.141 4.482 4.340 0.000 0.000 0.236 149 Q C -0.019 175.987 176.000 0.011 0.000 0.893 149 Q CA 0.112 55.918 55.803 0.005 0.000 0.947 149 Q CB 0.511 29.265 28.738 0.027 0.000 1.110 149 Q HN 0.272 nan 8.270 nan 0.000 0.591 150 E N 1.563 121.770 120.200 0.011 0.000 2.283 150 E HA 0.195 4.545 4.350 0.000 0.000 0.271 150 E C -0.622 175.909 176.600 -0.116 0.000 1.031 150 E CA -0.144 56.284 56.400 0.047 0.000 0.868 150 E CB 0.949 30.833 29.700 0.307 0.000 1.094 150 E HN 0.024 nan 8.360 nan 0.000 0.401 151 K N 2.086 122.475 120.400 -0.018 0.000 2.363 151 K HA 0.168 4.488 4.320 0.000 0.000 0.240 151 K C -0.124 176.482 176.600 0.010 0.000 1.169 151 K CA -0.138 56.109 56.287 -0.066 0.000 1.131 151 K CB -0.267 32.207 32.500 -0.043 0.000 1.771 151 K HN 0.370 nan 8.250 nan 0.000 0.380 152 F N -2.225 117.731 119.950 0.009 0.000 2.772 152 F HA 0.352 4.879 4.527 0.000 0.000 0.316 152 F C 0.614 176.404 175.800 -0.016 0.000 1.114 152 F CA -1.151 56.843 58.000 -0.010 0.000 1.191 152 F CB -0.158 38.837 39.000 -0.008 0.000 1.065 152 F HN 0.048 nan 8.300 nan 0.000 0.534 153 G N 1.092 109.791 108.800 -0.168 0.000 2.491 153 G HA2 0.444 4.404 3.960 0.000 0.000 0.242 153 G HA3 0.444 4.404 3.960 0.000 0.000 0.242 153 G C -0.481 174.415 174.900 -0.007 0.000 1.266 153 G CA -0.010 45.017 45.100 -0.121 0.000 0.844 153 G HN 0.322 nan 8.290 nan 0.000 0.571 154 S N -0.107 115.537 115.700 -0.094 0.000 2.715 154 S HA 0.716 5.186 4.470 0.000 0.000 0.307 154 S C -0.676 173.746 174.600 -0.295 0.000 1.119 154 S CA -0.653 57.440 58.200 -0.178 0.000 0.937 154 S CB 1.546 64.544 63.200 -0.336 0.000 1.150 154 S HN 0.434 nan 8.310 nan 0.000 0.521 155 I N 1.539 121.903 120.570 -0.344 0.000 2.533 155 I HA 0.451 4.621 4.170 0.000 0.000 0.290 155 I C -1.380 174.540 176.117 -0.328 0.000 1.056 155 I CA -0.525 60.605 61.300 -0.282 0.000 1.057 155 I CB 1.129 39.010 38.000 -0.199 0.000 1.240 155 I HN 0.657 nan 8.210 nan 0.000 0.423 156 Y N 3.471 123.746 120.300 -0.042 0.000 2.587 156 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 156 Y C 0.105 175.939 175.900 -0.110 0.000 1.065 156 Y CA -0.621 57.445 58.100 -0.057 0.000 1.126 156 Y CB 2.242 40.667 38.460 -0.059 0.000 1.279 156 Y HN 0.575 nan 8.280 nan 0.000 0.489 157 C N 3.198 122.487 119.300 -0.019 0.000 2.383 157 C HA 0.508 4.968 4.460 0.000 0.000 0.330 157 C C -1.287 173.563 174.990 -0.233 0.000 1.168 157 C CA -0.930 57.838 59.018 -0.416 0.000 1.374 157 C CB -1.314 25.919 27.740 -0.845 0.000 2.014 157 C HN 0.681 nan 8.230 nan 0.000 0.439 158 F N 6.942 126.668 119.950 -0.374 0.000 2.350 158 F HA 0.474 5.001 4.527 0.000 0.000 0.365 158 F C 0.959 176.583 175.800 -0.293 0.000 1.122 158 F CA -0.182 57.660 58.000 -0.263 0.000 1.139 158 F CB 0.868 39.743 39.000 -0.210 0.000 1.220 158 F HN 0.748 nan 8.300 nan 0.000 0.499 159 T N 0.789 114.953 114.554 -0.650 0.000 2.788 159 T HA 0.146 4.496 4.350 0.000 0.000 0.287 159 T C 1.494 175.819 174.700 -0.625 0.000 1.007 159 T CA 0.092 61.859 62.100 -0.555 0.000 1.005 159 T CB 0.989 69.633 68.868 -0.373 0.000 1.012 159 T HN 0.667 nan 8.240 nan 0.000 0.530 160 T N -1.500 112.834 114.554 -0.368 0.000 2.962 160 T HA -0.118 4.232 4.350 0.000 0.000 0.270 160 T C 1.265 175.824 174.700 -0.234 0.000 1.088 160 T CA 1.175 63.119 62.100 -0.261 0.000 1.127 160 T CB -0.544 68.233 68.868 -0.152 0.000 0.883 160 T HN 0.836 nan 8.240 nan 0.000 0.493 161 D N 0.983 121.237 120.400 -0.243 0.000 2.340 161 D HA 0.181 4.821 4.640 0.000 0.000 0.220 161 D C 1.522 177.706 176.300 -0.193 0.000 1.039 161 D CA 0.563 54.462 54.000 -0.169 0.000 0.866 161 D CB -0.509 40.217 40.800 -0.123 0.000 0.913 161 D HN 0.626 nan 8.370 nan 0.000 0.523 162 G N 0.759 109.333 108.800 -0.376 0.000 2.131 162 G HA2 -0.254 3.706 3.960 0.000 0.000 0.223 162 G HA3 -0.254 3.706 3.960 0.000 0.000 0.223 162 G C -0.135 174.657 174.900 -0.180 0.000 0.990 162 G CA -0.273 44.632 45.100 -0.325 0.000 0.671 162 G HN 0.438 nan 8.290 nan 0.000 0.521 163 Q N -0.719 118.920 119.800 -0.270 0.000 2.241 163 Q HA 0.663 5.003 4.340 0.000 0.000 0.254 163 Q C 0.009 176.015 176.000 0.010 0.000 0.917 163 Q CA -0.699 55.055 55.803 -0.082 0.000 0.919 163 Q CB 1.559 30.240 28.738 -0.094 0.000 1.237 163 Q HN 0.244 nan 8.270 nan 0.000 0.434 164 M N 4.270 123.953 119.600 0.138 0.000 2.152 164 M HA 0.360 4.841 4.480 0.000 0.000 0.354 164 M C -1.702 174.654 176.300 0.094 0.000 1.173 164 M CA -0.019 55.374 55.300 0.155 0.000 1.110 164 M CB 0.098 32.727 32.600 0.048 0.000 1.366 164 M HN 0.498 nan 8.290 nan 0.000 0.415 165 I N 3.359 123.984 120.570 0.091 0.000 2.354 165 I HA 0.302 4.473 4.170 0.000 0.000 0.292 165 I C 0.095 176.324 176.117 0.186 0.000 0.989 165 I CA -0.676 60.682 61.300 0.096 0.000 1.188 165 I CB 1.589 39.587 38.000 -0.003 0.000 1.342 165 I HN 0.556 nan 8.210 nan 0.000 0.457 166 Q N 5.498 125.403 119.800 0.175 0.000 2.296 166 Q HA 0.148 4.488 4.340 0.000 0.000 0.263 166 Q C 0.574 176.553 176.000 -0.036 0.000 1.026 166 Q CA -0.271 55.532 55.803 -0.001 0.000 0.912 166 Q CB 1.354 30.057 28.738 -0.058 0.000 1.198 166 Q HN 0.779 nan 8.270 nan 0.000 0.407 167 V N 0.328 120.205 119.914 -0.062 0.000 3.471 167 V HA 0.307 4.427 4.120 0.000 0.000 0.258 167 V C 0.228 176.292 176.094 -0.050 0.000 1.192 167 V CA 0.478 62.758 62.300 -0.032 0.000 1.116 167 V CB 0.409 32.245 31.823 0.021 0.000 0.792 167 V HN 0.663 nan 8.190 nan 0.000 0.459 168 D N -2.174 118.187 120.400 -0.066 0.000 2.755 168 D HA 0.554 5.195 4.640 0.000 0.000 0.277 168 D C -0.827 175.474 176.300 0.001 0.000 1.261 168 D CA 0.438 54.441 54.000 0.005 0.000 0.759 168 D CB 2.060 42.935 40.800 0.125 0.000 1.279 168 D HN 0.149 nan 8.370 nan 0.000 0.420 169 T N -0.770 113.799 114.554 0.025 0.000 2.626 169 T HA 0.632 4.982 4.350 0.000 0.000 0.299 169 T C -1.036 173.634 174.700 -0.050 0.000 1.181 169 T CA 1.017 63.130 62.100 0.022 0.000 1.053 169 T CB 0.428 69.283 68.868 -0.022 0.000 1.566 169 T HN 1.383 nan 8.240 nan 0.000 0.486 170 A N 0.136 122.929 122.820 -0.045 0.000 2.996 170 A HA -0.064 4.257 4.320 0.000 0.000 0.257 170 A C -0.293 177.128 177.584 -0.272 0.000 1.394 170 A CA 0.804 52.760 52.037 -0.134 0.000 0.820 170 A CB -2.705 16.183 19.000 -0.186 0.000 1.054 170 A HN 0.590 nan 8.150 nan 0.000 0.619 171 F N -0.429 119.413 119.950 -0.179 0.000 2.425 171 F HA 0.521 5.048 4.527 0.000 0.000 0.331 171 F C 0.940 176.637 175.800 -0.173 0.000 1.085 171 F CA -0.053 57.825 58.000 -0.205 0.000 1.028 171 F CB 1.464 40.337 39.000 -0.212 0.000 1.177 171 F HN 0.338 nan 8.300 nan 0.000 0.487 172 Q N 3.999 123.866 119.800 0.111 0.000 2.566 172 Q HA 0.218 4.558 4.340 0.000 0.000 0.221 172 Q C -1.005 175.092 176.000 0.162 0.000 1.195 172 Q CA -0.466 55.371 55.803 0.057 0.000 0.967 172 Q CB -0.188 28.589 28.738 0.065 0.000 1.337 172 Q HN 0.693 nan 8.270 nan 0.000 0.553 173 F N 3.330 123.212 119.950 -0.112 0.000 2.685 173 F HA -0.172 4.355 4.527 0.000 0.000 0.336 173 F C -2.263 173.493 175.800 -0.073 0.000 1.061 173 F CA -0.325 57.608 58.000 -0.111 0.000 1.118 173 F CB -0.216 38.717 39.000 -0.111 0.000 1.436 173 F HN 0.446 nan 8.300 nan 0.000 0.816 174 P HA 0.088 nan 4.420 nan 0.000 0.271 174 P C -0.254 176.918 177.300 -0.213 0.000 1.216 174 P CA 0.216 63.165 63.100 -0.251 0.000 0.771 174 P CB 1.556 32.956 31.700 -0.501 0.000 0.864 175 N N 2.067 120.722 118.700 -0.076 0.000 3.153 175 N HA 0.127 4.867 4.740 0.000 0.000 0.177 175 N C 0.669 176.167 175.510 -0.019 0.000 1.389 175 N CA 0.275 53.321 53.050 -0.007 0.000 1.117 175 N CB -0.192 38.386 38.487 0.151 0.000 1.201 175 N HN 0.423 nan 8.380 nan 0.000 0.503 176 G N 1.088 109.898 108.800 0.017 0.000 2.594 176 G HA2 0.456 4.417 3.960 0.000 0.000 0.243 176 G HA3 0.456 4.417 3.960 0.000 0.000 0.243 176 G C -0.492 174.380 174.900 -0.046 0.000 1.229 176 G CA -0.074 45.029 45.100 0.006 0.000 0.843 176 G HN 0.453 nan 8.290 nan 0.000 0.578 177 I N -0.285 120.258 120.570 -0.045 0.000 2.842 177 I HA 0.659 4.829 4.170 0.000 0.000 0.297 177 I C -0.733 175.344 176.117 -0.067 0.000 1.380 177 I CA -0.758 60.495 61.300 -0.078 0.000 1.018 177 I CB 2.042 40.004 38.000 -0.062 0.000 1.311 177 I HN 0.879 nan 8.210 nan 0.000 0.439 178 A N 5.372 128.121 122.820 -0.119 0.000 2.612 178 A HA 0.805 5.125 4.320 0.000 0.000 0.293 178 A C -2.062 175.475 177.584 -0.080 0.000 1.075 178 A CA -0.528 51.469 52.037 -0.066 0.000 0.680 178 A CB 1.927 20.802 19.000 -0.209 0.000 1.279 178 A HN 0.411 nan 8.150 nan 0.000 0.411 179 V N 1.447 121.363 119.914 0.004 0.000 2.487 179 V HA 0.567 4.687 4.120 0.000 0.000 0.298 179 V C 0.215 176.076 176.094 -0.389 0.000 1.028 179 V CA -0.609 61.521 62.300 -0.283 0.000 0.860 179 V CB 1.582 33.173 31.823 -0.386 0.000 0.991 179 V HN 0.906 nan 8.190 nan 0.000 0.427 180 R N 3.808 123.916 120.500 -0.653 0.000 2.312 180 R HA 0.468 4.808 4.340 0.000 0.000 0.311 180 R C -0.900 174.872 176.300 -0.880 0.000 1.004 180 R CA -0.490 55.052 56.100 -0.931 0.000 0.902 180 R CB 0.696 30.442 30.300 -0.924 0.000 1.073 180 R HN 0.810 nan 8.270 nan 0.000 0.457 181 H N 3.798 122.646 119.070 -0.371 0.000 2.621 181 H HA 0.278 4.834 4.556 0.000 0.000 0.360 181 H C 0.329 175.794 175.328 0.228 0.000 1.163 181 H CA -0.814 55.204 56.048 -0.050 0.000 1.194 181 H CB 1.664 31.304 29.762 -0.203 0.000 1.649 181 H HN 0.360 nan 8.280 nan 0.000 0.532 182 M N 1.077 120.898 119.600 0.369 0.000 2.157 182 M HA -0.034 4.447 4.480 0.000 0.000 0.304 182 M C 1.364 177.730 176.300 0.110 0.000 1.171 182 M CA -0.018 55.336 55.300 0.090 0.000 1.157 182 M CB 0.077 32.613 32.600 -0.106 0.000 1.403 182 M HN 0.598 nan 8.290 nan 0.000 0.473 183 N N 1.138 119.864 118.700 0.043 0.000 2.205 183 N HA -0.190 4.550 4.740 0.000 0.000 0.186 183 N C 0.634 176.176 175.510 0.053 0.000 1.015 183 N CA 1.483 54.563 53.050 0.049 0.000 0.862 183 N CB -0.096 38.403 38.487 0.020 0.000 0.986 183 N HN 0.614 nan 8.380 nan 0.000 0.429 184 D N -1.952 118.474 120.400 0.043 0.000 2.349 184 D HA 0.138 4.778 4.640 0.000 0.000 0.224 184 D C 1.214 177.561 176.300 0.079 0.000 1.029 184 D CA 0.686 54.711 54.000 0.041 0.000 0.879 184 D CB -0.304 40.508 40.800 0.021 0.000 0.906 184 D HN 0.199 nan 8.370 nan 0.000 0.528 185 G N 0.220 109.108 108.800 0.147 0.000 2.194 185 G HA2 -0.318 3.643 3.960 0.000 0.000 0.236 185 G HA3 -0.318 3.643 3.960 0.000 0.000 0.236 185 G C 0.294 175.377 174.900 0.306 0.000 0.987 185 G CA -0.110 45.138 45.100 0.247 0.000 0.635 185 G HN 0.583 nan 8.290 nan 0.000 0.520 186 R N 1.471 122.108 120.500 0.228 0.000 2.442 186 R HA 0.441 4.781 4.340 0.000 0.000 0.291 186 R C -2.438 174.046 176.300 0.308 0.000 1.069 186 R CA -1.313 54.923 56.100 0.227 0.000 1.022 186 R CB 0.507 30.879 30.300 0.119 0.000 0.976 186 R HN 0.084 nan 8.270 nan 0.000 0.443 187 P HA 0.053 nan 4.420 nan 0.000 0.276 187 P C -1.220 176.112 177.300 0.052 0.000 1.235 187 P CA 0.224 63.328 63.100 0.006 0.000 0.772 187 P CB 0.277 31.987 31.700 0.018 0.000 0.871 188 Y N 1.076 121.234 120.300 -0.236 0.000 2.515 188 Y HA 0.427 4.977 4.550 0.000 0.000 0.267 188 Y C -0.054 175.730 175.900 -0.194 0.000 1.058 188 Y CA -0.339 57.664 58.100 -0.160 0.000 1.231 188 Y CB 0.620 39.024 38.460 -0.093 0.000 1.350 188 Y HN 0.241 nan 8.280 nan 0.000 0.554 189 Q N 1.808 121.172 119.800 -0.727 0.000 2.289 189 Q HA 0.489 4.829 4.340 0.000 0.000 0.270 189 Q C -2.370 173.283 176.000 -0.578 0.000 1.038 189 Q CA -1.101 54.332 55.803 -0.616 0.000 0.812 189 Q CB 2.692 30.975 28.738 -0.760 0.000 1.300 189 Q HN 0.408 nan 8.270 nan 0.000 0.427 190 L N 4.865 125.811 121.223 -0.461 0.000 2.296 190 L HA 0.557 4.897 4.340 0.000 0.000 0.286 190 L C -1.478 175.216 176.870 -0.294 0.000 1.023 190 L CA -0.425 54.130 54.840 -0.476 0.000 0.812 190 L CB 1.314 42.998 42.059 -0.626 0.000 1.223 190 L HN 0.582 nan 8.230 nan 0.000 0.421 191 I N 6.324 126.702 120.570 -0.321 0.000 2.378 191 I HA 0.454 4.624 4.170 0.000 0.000 0.291 191 I C -0.521 175.484 176.117 -0.185 0.000 0.992 191 I CA -0.602 60.507 61.300 -0.319 0.000 1.154 191 I CB 1.668 39.343 38.000 -0.542 0.000 1.315 191 I HN 0.260 nan 8.210 nan 0.000 0.448 192 V N 4.996 124.871 119.914 -0.066 0.000 2.540 192 V HA 0.644 4.764 4.120 0.000 0.000 0.302 192 V C 0.332 176.433 176.094 0.011 0.000 1.035 192 V CA -0.862 61.391 62.300 -0.079 0.000 0.873 192 V CB 1.860 33.575 31.823 -0.182 0.000 0.992 192 V HN 0.855 nan 8.190 nan 0.000 0.428 193 A N 3.309 126.115 122.820 -0.023 0.000 2.320 193 A HA 0.575 4.895 4.320 0.000 0.000 0.287 193 A C 0.053 177.699 177.584 0.103 0.000 1.181 193 A CA -0.279 51.795 52.037 0.062 0.000 0.831 193 A CB 0.258 19.288 19.000 0.049 0.000 1.102 193 A HN 0.899 nan 8.150 nan 0.000 0.513 194 E N 3.836 124.188 120.200 0.253 0.000 2.070 194 E HA 0.282 4.632 4.350 0.000 0.000 0.261 194 E C 0.924 177.660 176.600 0.228 0.000 0.926 194 E CA -0.420 56.164 56.400 0.306 0.000 0.760 194 E CB 0.517 30.562 29.700 0.575 0.000 1.133 194 E HN 0.818 nan 8.360 nan 0.000 0.420 195 M N 6.341 126.057 119.600 0.194 0.000 2.255 195 M HA -0.111 4.369 4.480 0.000 0.000 0.260 195 M C -0.967 175.369 176.300 0.059 0.000 1.069 195 M CA 2.143 57.518 55.300 0.126 0.000 1.089 195 M CB -0.596 32.069 32.600 0.108 0.000 1.269 195 M HN 0.387 nan 8.290 nan 0.000 0.434 196 P HA -0.114 nan 4.420 nan 0.000 0.220 196 P C 1.049 178.358 177.300 0.016 0.000 1.148 196 P CA 2.189 65.276 63.100 -0.021 0.000 0.803 196 P CB -0.717 30.954 31.700 -0.048 0.000 0.782 197 T N -4.205 110.397 114.554 0.081 0.000 3.148 197 T HA 0.087 4.437 4.350 0.000 0.000 0.253 197 T C 0.800 175.550 174.700 0.083 0.000 1.134 197 T CA -0.085 62.072 62.100 0.095 0.000 1.051 197 T CB -0.714 68.256 68.868 0.171 0.000 0.959 197 T HN -0.077 nan 8.240 nan 0.000 0.525 198 K N 0.518 120.962 120.400 0.073 0.000 3.117 198 K HA -0.124 4.196 4.320 0.000 0.000 0.269 198 K C -0.588 176.062 176.600 0.082 0.000 1.098 198 K CA 0.845 57.178 56.287 0.076 0.000 0.785 198 K CB -2.013 30.520 32.500 0.053 0.000 1.242 198 K HN 0.615 nan 8.250 nan 0.000 0.491 199 K N 0.160 120.602 120.400 0.069 0.000 2.375 199 K HA 0.621 4.942 4.320 0.000 0.000 0.249 199 K C -0.001 176.582 176.600 -0.027 0.000 0.942 199 K CA -0.869 55.373 56.287 -0.075 0.000 0.806 199 K CB 1.806 34.186 32.500 -0.201 0.000 1.227 199 K HN -0.046 nan 8.250 nan 0.000 0.430 200 L N 2.125 123.247 121.223 -0.169 0.000 2.333 200 L HA 0.487 4.827 4.340 0.000 0.000 0.280 200 L C -1.236 175.591 176.870 -0.072 0.000 1.004 200 L CA -0.795 54.021 54.840 -0.041 0.000 0.820 200 L CB 0.923 42.935 42.059 -0.078 0.000 1.247 200 L HN 0.504 nan 8.230 nan 0.000 0.416 201 W N 1.619 122.921 121.300 0.003 0.000 2.570 201 W HA 0.580 5.240 4.660 0.000 0.000 0.337 201 W C 0.202 176.660 176.519 -0.101 0.000 1.067 201 W CA -0.348 56.989 57.345 -0.013 0.000 1.229 201 W CB 2.043 31.548 29.460 0.075 0.000 1.355 201 W HN 0.434 nan 8.180 nan 0.000 0.555 202 S N 1.113 116.869 115.700 0.093 0.000 2.566 202 S HA 0.791 5.261 4.470 0.000 0.000 0.298 202 S C -1.550 172.977 174.600 -0.121 0.000 1.083 202 S CA -0.786 57.373 58.200 -0.068 0.000 0.978 202 S CB 1.581 64.708 63.200 -0.121 0.000 1.073 202 S HN 0.375 nan 8.310 nan 0.000 0.491 203 Y N -0.388 119.854 120.300 -0.097 0.000 2.524 203 Y HA 0.440 4.990 4.550 0.000 0.000 0.347 203 Y C -0.535 175.282 175.900 -0.139 0.000 1.005 203 Y CA -0.975 57.077 58.100 -0.080 0.000 1.025 203 Y CB 1.607 39.999 38.460 -0.114 0.000 1.275 203 Y HN 0.614 nan 8.280 nan 0.000 0.460 204 D N 2.751 123.211 120.400 0.100 0.000 2.264 204 D HA 0.324 4.965 4.640 0.000 0.000 0.250 204 D C -0.386 175.914 176.300 0.001 0.000 1.113 204 D CA 0.087 54.109 54.000 0.038 0.000 0.871 204 D CB 1.501 42.345 40.800 0.074 0.000 1.167 204 D HN 0.391 nan 8.370 nan 0.000 0.447 205 I N 3.044 123.574 120.570 -0.066 0.000 2.325 205 I HA 0.053 4.223 4.170 0.000 0.000 0.291 205 I C 1.459 177.593 176.117 0.027 0.000 1.019 205 I CA -0.329 60.921 61.300 -0.083 0.000 1.302 205 I CB 1.010 38.890 38.000 -0.201 0.000 1.401 205 I HN 0.012 nan 8.210 nan 0.000 0.485 206 K N 4.403 124.838 120.400 0.057 0.000 2.353 206 K HA 0.402 4.722 4.320 0.000 0.000 0.195 206 K C 0.482 177.129 176.600 0.079 0.000 1.031 206 K CA -0.026 56.302 56.287 0.067 0.000 1.079 206 K CB 1.217 33.754 32.500 0.061 0.000 0.857 206 K HN 0.891 nan 8.250 nan 0.000 0.535 207 G N 1.188 110.055 108.800 0.111 0.000 2.324 207 G HA2 0.123 4.083 3.960 0.000 0.000 0.293 207 G HA3 0.123 4.083 3.960 0.000 0.000 0.293 207 G C -3.183 171.813 174.900 0.161 0.000 1.297 207 G CA -1.029 44.139 45.100 0.113 0.000 0.853 207 G HN -0.297 nan 8.290 nan 0.000 0.535 208 P HA 0.356 nan 4.420 nan 0.000 0.260 208 P C 0.716 178.007 177.300 -0.016 0.000 1.185 208 P CA 1.827 64.934 63.100 0.011 0.000 0.763 208 P CB 1.022 32.686 31.700 -0.059 0.000 0.776 209 A N 3.009 125.765 122.820 -0.106 0.000 2.816 209 A HA -0.273 4.048 4.320 0.000 0.000 0.270 209 A C 0.165 177.823 177.584 0.123 0.000 1.413 209 A CA 1.176 53.159 52.037 -0.090 0.000 0.866 209 A CB -2.300 16.607 19.000 -0.155 0.000 1.032 209 A HN 0.584 nan 8.150 nan 0.000 0.642 210 K N 0.269 120.804 120.400 0.224 0.000 2.464 210 K HA 0.642 4.962 4.320 0.000 0.000 0.252 210 K C -0.155 176.525 176.600 0.133 0.000 1.000 210 K CA -0.082 56.290 56.287 0.142 0.000 0.951 210 K CB 0.979 33.536 32.500 0.095 0.000 1.183 210 K HN 0.709 nan 8.250 nan 0.000 0.445 211 I N -0.385 120.233 120.570 0.080 0.000 2.892 211 I HA 0.586 4.756 4.170 0.000 0.000 0.306 211 I C -0.605 175.577 176.117 0.109 0.000 1.078 211 I CA -0.861 60.451 61.300 0.021 0.000 1.032 211 I CB 2.193 40.065 38.000 -0.213 0.000 1.229 211 I HN 0.588 nan 8.210 nan 0.000 0.435 212 E N 2.513 122.827 120.200 0.190 0.000 2.449 212 E HA 0.322 4.672 4.350 0.000 0.000 0.278 212 E C -0.803 175.910 176.600 0.189 0.000 1.059 212 E CA -1.063 55.453 56.400 0.193 0.000 0.854 212 E CB 0.914 30.679 29.700 0.108 0.000 1.465 212 E HN 0.717 nan 8.360 nan 0.000 0.462 213 N N 0.585 119.352 118.700 0.110 0.000 2.727 213 N HA -0.195 4.546 4.740 0.000 0.000 0.251 213 N C -1.132 174.367 175.510 -0.018 0.000 1.040 213 N CA 1.118 54.201 53.050 0.054 0.000 0.712 213 N CB -0.853 37.670 38.487 0.059 0.000 0.912 213 N HN 0.548 nan 8.380 nan 0.000 0.545 214 K N 1.350 121.685 120.400 -0.108 0.000 2.436 214 K HA 0.059 4.379 4.320 0.000 0.000 0.282 214 K C -0.061 176.537 176.600 -0.004 0.000 1.044 214 K CA 0.253 56.317 56.287 -0.372 0.000 1.028 214 K CB 0.239 32.448 32.500 -0.485 0.000 0.919 214 K HN 0.469 nan 8.250 nan 0.000 0.474 215 K N 1.059 121.529 120.400 0.115 0.000 2.568 215 K HA 0.222 4.542 4.320 0.000 0.000 0.273 215 K C -1.127 175.459 176.600 -0.023 0.000 0.951 215 K CA -1.084 55.290 56.287 0.145 0.000 0.854 215 K CB 1.201 33.723 32.500 0.038 0.000 1.424 215 K HN 0.139 nan 8.250 nan 0.000 0.427 216 V N 2.097 121.732 119.914 -0.465 0.000 2.599 216 V HA -0.037 4.083 4.120 0.000 0.000 0.300 216 V C 0.146 176.064 176.094 -0.294 0.000 1.034 216 V CA 0.408 62.271 62.300 -0.728 0.000 1.115 216 V CB 0.511 31.820 31.823 -0.857 0.000 0.934 216 V HN 0.926 nan 8.190 nan 0.000 0.485 217 W N 4.183 125.215 121.300 -0.447 0.000 2.893 217 W HA 0.504 5.164 4.660 0.000 0.000 0.253 217 W C 0.810 177.112 176.519 -0.362 0.000 1.171 217 W CA 0.626 57.786 57.345 -0.308 0.000 1.480 217 W CB 0.411 29.735 29.460 -0.228 0.000 0.963 217 W HN 0.680 nan 8.180 nan 0.000 0.637 218 G N 0.099 108.680 108.800 -0.365 0.000 2.690 218 G HA2 0.413 4.373 3.960 0.000 0.000 0.293 218 G HA3 0.413 4.373 3.960 0.000 0.000 0.293 218 G C -2.099 172.499 174.900 -0.504 0.000 1.399 218 G CA -0.671 44.109 45.100 -0.534 0.000 0.890 218 G HN 0.039 nan 8.290 nan 0.000 0.485 219 H N 1.202 120.305 119.070 0.056 0.000 2.505 219 H HA 0.329 4.885 4.556 0.000 0.000 0.338 219 H C -0.282 175.189 175.328 0.239 0.000 1.057 219 H CA -0.462 55.635 56.048 0.081 0.000 1.202 219 H CB 2.066 31.842 29.762 0.022 0.000 1.466 219 H HN 0.168 nan 8.280 nan 0.000 0.499 220 I N 5.390 126.129 120.570 0.283 0.000 2.371 220 I HA 0.154 4.324 4.170 0.000 0.000 0.290 220 I C -1.991 174.240 176.117 0.191 0.000 1.028 220 I CA -2.330 59.138 61.300 0.280 0.000 1.345 220 I CB 0.782 38.918 38.000 0.227 0.000 1.407 220 I HN 0.243 nan 8.210 nan 0.000 0.501 221 P HA 0.322 nan 4.420 nan 0.000 0.269 221 P C 0.116 177.523 177.300 0.178 0.000 1.209 221 P CA 0.395 63.554 63.100 0.099 0.000 0.776 221 P CB 0.597 32.303 31.700 0.010 0.000 0.876 222 G N 1.242 110.124 108.800 0.137 0.000 2.662 222 G HA2 0.007 3.967 3.960 0.000 0.000 0.686 222 G HA3 0.007 3.967 3.960 0.000 0.000 0.686 222 G C 0.145 175.082 174.900 0.061 0.000 1.271 222 G CA -0.111 45.120 45.100 0.219 0.000 0.816 222 G HN 0.674 nan 8.290 nan 0.000 0.608 223 T N -2.267 112.327 114.554 0.068 0.000 3.170 223 T HA 0.368 4.718 4.350 0.000 0.000 0.288 223 T C 0.877 175.545 174.700 -0.053 0.000 0.992 223 T CA 0.778 62.856 62.100 -0.036 0.000 0.909 223 T CB -0.267 68.606 68.868 0.008 0.000 1.133 223 T HN 1.426 nan 8.240 nan 0.000 0.530 224 H N 0.824 119.929 119.070 0.058 0.000 2.730 224 H HA 0.334 4.890 4.556 0.000 0.000 0.376 224 H C 0.032 175.422 175.328 0.103 0.000 1.299 224 H CA -0.295 55.799 56.048 0.077 0.000 1.447 224 H CB 0.615 30.428 29.762 0.086 0.000 1.493 224 H HN 0.430 nan 8.280 nan 0.000 0.619 225 E N 0.422 120.749 120.200 0.210 0.000 2.324 225 E HA 0.351 4.701 4.350 0.000 0.000 0.271 225 E C 0.204 177.005 176.600 0.336 0.000 1.028 225 E CA 0.487 56.989 56.400 0.170 0.000 0.890 225 E CB -0.065 29.759 29.700 0.207 0.000 1.004 225 E HN 0.905 nan 8.360 nan 0.000 0.431 226 G N 2.430 111.294 108.800 0.106 0.000 2.295 226 G HA2 0.333 4.293 3.960 0.000 0.000 0.195 226 G HA3 0.333 4.293 3.960 0.000 0.000 0.195 226 G C 0.160 175.095 174.900 0.059 0.000 1.269 226 G CA -0.418 44.789 45.100 0.178 0.000 1.170 226 G HN 1.336 nan 8.290 nan 0.000 0.511 227 G N -1.522 107.426 108.800 0.247 0.000 2.278 227 G HA2 0.580 4.540 3.960 0.000 0.000 0.265 227 G HA3 0.580 4.540 3.960 0.000 0.000 0.265 227 G C 0.192 175.233 174.900 0.236 0.000 1.329 227 G CA 1.043 46.252 45.100 0.182 0.000 1.017 227 G HN 2.462 nan 8.290 nan 0.000 0.472 228 A N 0.043 122.976 122.820 0.187 0.000 2.524 228 A HA 0.513 4.833 4.320 0.000 0.000 0.250 228 A C 0.643 178.321 177.584 0.158 0.000 1.078 228 A CA 1.549 53.695 52.037 0.182 0.000 0.761 228 A CB 0.279 19.369 19.000 0.149 0.000 1.012 228 A HN 0.785 nan 8.150 nan 0.000 0.500 229 D N 1.909 122.412 120.400 0.172 0.000 3.305 229 D HA 0.369 5.009 4.640 0.000 0.000 0.221 229 D C 1.101 177.475 176.300 0.123 0.000 1.187 229 D CA 0.796 54.886 54.000 0.150 0.000 1.276 229 D CB 0.134 41.047 40.800 0.188 0.000 0.924 229 D HN 0.643 nan 8.370 nan 0.000 0.189 230 G N 0.226 109.104 108.800 0.131 0.000 2.539 230 G HA2 0.532 4.492 3.960 0.000 0.000 0.258 230 G HA3 0.532 4.492 3.960 0.000 0.000 0.258 230 G C 0.071 175.033 174.900 0.102 0.000 1.202 230 G CA -0.064 45.106 45.100 0.116 0.000 0.851 230 G HN 0.479 nan 8.290 nan 0.000 0.556 231 M N -0.280 119.365 119.600 0.075 0.000 2.644 231 M HA 0.738 5.219 4.480 0.000 0.000 0.273 231 M C -2.145 174.170 176.300 0.026 0.000 1.253 231 M CA -1.021 54.294 55.300 0.025 0.000 0.852 231 M CB 2.888 35.446 32.600 -0.070 0.000 1.708 231 M HN 0.342 nan 8.290 nan 0.000 0.471 232 D N 0.378 120.769 120.400 -0.016 0.000 2.663 232 D HA 0.511 5.152 4.640 0.000 0.000 0.233 232 D C -1.959 174.339 176.300 -0.004 0.000 1.240 232 D CA -0.188 53.843 54.000 0.052 0.000 0.774 232 D CB 2.242 43.200 40.800 0.264 0.000 1.443 232 D HN 0.514 nan 8.370 nan 0.000 0.441 233 F N 1.282 121.328 119.950 0.160 0.000 2.377 233 F HA 0.258 4.785 4.527 0.000 0.000 0.328 233 F C 1.150 176.995 175.800 0.075 0.000 1.094 233 F CA -0.369 57.708 58.000 0.129 0.000 1.093 233 F CB 0.911 39.951 39.000 0.067 0.000 1.214 233 F HN 0.161 nan 8.300 nan 0.000 0.518 234 D N -0.284 120.312 120.400 0.327 0.000 2.549 234 D HA 0.152 4.792 4.640 0.000 0.000 0.270 234 D C 0.675 177.026 176.300 0.085 0.000 1.181 234 D CA -0.560 53.484 54.000 0.074 0.000 1.070 234 D CB 0.109 41.171 40.800 0.436 0.000 1.154 234 D HN 0.696 nan 8.370 nan 0.000 0.602 235 E N -0.906 119.298 120.200 0.006 0.000 2.267 235 E HA -0.211 4.139 4.350 0.000 0.000 0.197 235 E C 0.051 176.695 176.600 0.073 0.000 0.998 235 E CA 1.058 57.472 56.400 0.023 0.000 0.830 235 E CB -0.289 29.407 29.700 -0.007 0.000 0.751 235 E HN 0.298 nan 8.360 nan 0.000 0.491 236 D N 0.534 121.011 120.400 0.129 0.000 2.342 236 D HA 0.060 4.701 4.640 0.000 0.000 0.221 236 D C -0.261 176.141 176.300 0.171 0.000 1.101 236 D CA -0.032 54.049 54.000 0.134 0.000 0.837 236 D CB 0.139 41.025 40.800 0.144 0.000 0.938 236 D HN 0.085 nan 8.370 nan 0.000 0.508 237 N N 0.530 119.343 118.700 0.188 0.000 2.776 237 N HA -0.197 4.543 4.740 0.000 0.000 0.250 237 N C -0.719 175.073 175.510 0.470 0.000 1.112 237 N CA 0.405 53.581 53.050 0.210 0.000 0.733 237 N CB -2.017 36.486 38.487 0.026 0.000 1.097 237 N HN 0.415 nan 8.380 nan 0.000 0.558 238 N N 0.357 119.339 118.700 0.469 0.000 2.529 238 N HA 0.362 5.102 4.740 0.000 0.000 0.278 238 N C -0.105 175.703 175.510 0.497 0.000 1.146 238 N CA -0.414 52.923 53.050 0.479 0.000 0.980 238 N CB 0.911 39.675 38.487 0.463 0.000 1.124 238 N HN 0.113 nan 8.380 nan 0.000 0.458 239 L N 3.175 124.643 121.223 0.408 0.000 2.280 239 L HA 0.433 4.773 4.340 0.000 0.000 0.287 239 L C -1.533 175.443 176.870 0.176 0.000 1.023 239 L CA -0.500 54.388 54.840 0.081 0.000 0.819 239 L CB 0.709 42.728 42.059 -0.067 0.000 1.212 239 L HN 0.399 nan 8.230 nan 0.000 0.420 240 L N 6.166 127.425 121.223 0.060 0.000 2.275 240 L HA 0.602 4.942 4.340 0.000 0.000 0.288 240 L C -0.556 176.357 176.870 0.071 0.000 1.046 240 L CA -0.146 54.715 54.840 0.035 0.000 0.805 240 L CB 1.701 43.708 42.059 -0.088 0.000 1.193 240 L HN 0.314 nan 8.230 nan 0.000 0.426 241 V N 2.455 122.451 119.914 0.137 0.000 2.531 241 V HA 0.669 4.789 4.120 0.000 0.000 0.301 241 V C 0.160 176.347 176.094 0.155 0.000 1.034 241 V CA -1.079 61.318 62.300 0.160 0.000 0.865 241 V CB 1.702 33.684 31.823 0.265 0.000 0.995 241 V HN 0.824 nan 8.190 nan 0.000 0.424 242 A N 3.498 126.409 122.820 0.151 0.000 2.451 242 A HA 0.305 4.625 4.320 0.000 0.000 0.266 242 A C 0.374 178.079 177.584 0.202 0.000 1.119 242 A CA 0.011 52.147 52.037 0.164 0.000 0.786 242 A CB -0.368 18.737 19.000 0.175 0.000 1.061 242 A HN 0.943 nan 8.150 nan 0.000 0.503 243 N N 2.950 121.766 118.700 0.193 0.000 2.801 243 N HA 0.141 4.881 4.740 0.000 0.000 0.235 243 N C -0.604 175.075 175.510 0.282 0.000 1.069 243 N CA -0.544 52.658 53.050 0.253 0.000 0.946 243 N CB 0.192 38.807 38.487 0.214 0.000 1.212 243 N HN 0.767 nan 8.380 nan 0.000 0.509 244 W N 3.773 125.150 121.300 0.129 0.000 2.417 244 W HA 0.124 4.784 4.660 0.000 0.000 0.332 244 W C 1.296 177.904 176.519 0.148 0.000 1.413 244 W CA 1.667 59.072 57.345 0.100 0.000 1.299 244 W CB 0.271 29.780 29.460 0.083 0.000 1.304 244 W HN 0.738 nan 8.180 nan 0.000 0.565 245 G N 2.358 111.100 108.800 -0.097 0.000 2.194 245 G HA2 -0.374 3.587 3.960 0.000 0.000 0.236 245 G HA3 -0.374 3.587 3.960 0.000 0.000 0.236 245 G C 0.985 175.639 174.900 -0.411 0.000 0.987 245 G CA 0.522 45.545 45.100 -0.127 0.000 0.635 245 G HN 1.075 nan 8.290 nan 0.000 0.520 246 S N -0.775 114.666 115.700 -0.431 0.000 2.511 246 S HA 0.469 4.939 4.470 0.000 0.000 0.214 246 S C 1.527 176.051 174.600 -0.126 0.000 0.997 246 S CA 1.261 59.211 58.200 -0.418 0.000 0.908 246 S CB 0.124 63.155 63.200 -0.281 0.000 0.803 246 S HN 1.517 nan 8.310 nan 0.000 0.504 247 S N 0.190 115.751 115.700 -0.231 0.000 3.228 247 S HA -0.152 4.318 4.470 0.000 0.000 0.282 247 S C -0.374 173.864 174.600 -0.603 0.000 1.286 247 S CA 1.270 59.222 58.200 -0.413 0.000 1.066 247 S CB -1.842 61.093 63.200 -0.442 0.000 1.277 247 S HN 0.928 nan 8.310 nan 0.000 0.661 248 H N -1.021 117.898 119.070 -0.251 0.000 2.865 248 H HA 0.729 5.285 4.556 0.000 0.000 0.372 248 H C -0.219 175.036 175.328 -0.123 0.000 1.173 248 H CA -0.598 55.324 56.048 -0.210 0.000 1.147 248 H CB 0.871 30.536 29.762 -0.162 0.000 1.805 248 H HN 0.198 nan 8.280 nan 0.000 0.553 249 I N 2.426 123.000 120.570 0.007 0.000 2.362 249 I HA 0.174 4.344 4.170 0.000 0.000 0.289 249 I C -0.375 175.745 176.117 0.005 0.000 0.994 249 I CA -0.754 60.557 61.300 0.019 0.000 1.158 249 I CB 1.100 39.093 38.000 -0.010 0.000 1.315 249 I HN 0.425 nan 8.210 nan 0.000 0.451 250 E N 6.044 126.261 120.200 0.028 0.000 2.313 250 E HA 0.366 4.716 4.350 0.000 0.000 0.272 250 E C -0.751 175.798 176.600 -0.085 0.000 1.038 250 E CA -0.522 55.834 56.400 -0.072 0.000 0.863 250 E CB 2.282 31.938 29.700 -0.073 0.000 1.060 250 E HN 0.183 nan 8.360 nan 0.000 0.402 251 V N 3.837 123.634 119.914 -0.194 0.000 2.378 251 V HA 0.322 4.442 4.120 0.000 0.000 0.288 251 V C -0.609 175.404 176.094 -0.136 0.000 1.016 251 V CA -0.644 61.615 62.300 -0.067 0.000 0.840 251 V CB 0.159 31.988 31.823 0.011 0.000 0.994 251 V HN 0.447 nan 8.190 nan 0.000 0.431 252 F N 2.272 122.303 119.950 0.136 0.000 2.422 252 F HA 0.739 5.267 4.527 0.000 0.000 0.333 252 F C 1.146 177.071 175.800 0.208 0.000 1.095 252 F CA -0.247 57.836 58.000 0.139 0.000 1.038 252 F CB 1.555 40.670 39.000 0.191 0.000 1.156 252 F HN 0.579 nan 8.300 nan 0.000 0.483 253 G N 1.935 110.918 108.800 0.306 0.000 2.616 253 G HA2 0.290 4.250 3.960 0.000 0.000 0.268 253 G HA3 0.290 4.250 3.960 0.000 0.000 0.268 253 G C -2.006 173.110 174.900 0.359 0.000 1.213 253 G CA -1.237 44.029 45.100 0.276 0.000 0.926 253 G HN 0.440 nan 8.290 nan 0.000 0.523 254 P HA -0.059 nan 4.420 nan 0.000 0.218 254 P C 0.768 178.311 177.300 0.404 0.000 1.146 254 P CA 1.131 64.453 63.100 0.371 0.000 0.813 254 P CB 0.279 32.125 31.700 0.244 0.000 0.778 255 D N -1.791 118.740 120.400 0.219 0.000 2.340 255 D HA 0.176 4.816 4.640 0.000 0.000 0.217 255 D C 1.446 177.555 176.300 -0.318 0.000 1.081 255 D CA 0.713 54.763 54.000 0.083 0.000 0.842 255 D CB 0.125 40.948 40.800 0.038 0.000 0.934 255 D HN 0.063 nan 8.370 nan 0.000 0.511 256 G N 0.769 109.210 108.800 -0.598 0.000 2.552 256 G HA2 -0.038 3.922 3.960 0.000 0.000 0.265 256 G HA3 -0.038 3.922 3.960 0.000 0.000 0.265 256 G C 0.753 175.299 174.900 -0.590 0.000 1.234 256 G CA 0.078 44.279 45.100 -1.498 0.000 0.944 256 G HN 0.919 nan 8.290 nan 0.000 0.568 257 G N -2.165 106.292 108.800 -0.571 0.000 2.742 257 G HA2 0.094 4.054 3.960 0.000 0.000 0.255 257 G HA3 0.094 4.054 3.960 0.000 0.000 0.255 257 G C 0.090 175.050 174.900 0.101 0.000 1.322 257 G CA 1.103 46.104 45.100 -0.165 0.000 0.967 257 G HN 1.606 nan 8.290 nan 0.000 0.556 258 Q N 1.487 121.340 119.800 0.089 0.000 2.257 258 Q HA 0.572 4.913 4.340 0.000 0.000 0.262 258 Q C -2.451 173.470 176.000 -0.130 0.000 0.997 258 Q CA -1.654 54.190 55.803 0.069 0.000 0.873 258 Q CB 1.303 30.039 28.738 -0.004 0.000 1.312 258 Q HN 0.337 nan 8.270 nan 0.000 0.450 259 P HA -0.027 nan 4.420 nan 0.000 0.267 259 P C 0.214 177.337 177.300 -0.295 0.000 1.200 259 P CA 0.258 62.918 63.100 -0.733 0.000 0.772 259 P CB 0.480 31.764 31.700 -0.694 0.000 0.855 260 K N 2.292 122.575 120.400 -0.195 0.000 2.367 260 K HA 0.286 4.606 4.320 0.000 0.000 0.194 260 K C 0.460 177.043 176.600 -0.028 0.000 1.027 260 K CA 0.315 56.565 56.287 -0.061 0.000 1.075 260 K CB 0.424 32.933 32.500 0.015 0.000 0.845 260 K HN 0.376 nan 8.250 nan 0.000 0.529 261 M N 0.740 120.307 119.600 -0.055 0.000 2.605 261 M HA 0.332 4.812 4.480 0.000 0.000 0.281 261 M C -1.994 174.279 176.300 -0.044 0.000 1.166 261 M CA -0.605 54.698 55.300 0.005 0.000 0.875 261 M CB 2.127 34.809 32.600 0.137 0.000 1.732 261 M HN -0.044 nan 8.290 nan 0.000 0.504 262 R N 3.320 123.809 120.500 -0.017 0.000 2.621 262 R HA 0.702 5.042 4.340 0.000 0.000 0.292 262 R C -1.380 174.963 176.300 0.072 0.000 0.969 262 R CA -0.760 55.331 56.100 -0.015 0.000 0.887 262 R CB 2.091 32.331 30.300 -0.100 0.000 1.180 262 R HN 0.635 nan 8.270 nan 0.000 0.450 263 I N 2.718 123.316 120.570 0.046 0.000 2.328 263 I HA 0.315 4.485 4.170 0.000 0.000 0.287 263 I C 0.311 176.340 176.117 -0.147 0.000 1.012 263 I CA -0.649 60.630 61.300 -0.035 0.000 1.195 263 I CB 1.347 39.263 38.000 -0.139 0.000 1.350 263 I HN 0.342 nan 8.210 nan 0.000 0.464 264 R N 5.566 125.932 120.500 -0.225 0.000 2.389 264 R HA 0.421 4.762 4.340 0.000 0.000 0.295 264 R C -0.979 174.885 176.300 -0.726 0.000 1.075 264 R CA -0.170 55.551 56.100 -0.631 0.000 1.005 264 R CB 0.635 30.637 30.300 -0.497 0.000 0.987 264 R HN 0.679 nan 8.270 nan 0.000 0.452 265 C N 5.463 124.132 119.300 -1.052 0.000 2.399 265 C HA 0.449 4.909 4.460 0.000 0.000 0.348 265 C C -1.456 172.565 174.990 -1.615 0.000 1.183 265 C CA -1.378 56.611 59.018 -1.715 0.000 2.023 265 C CB 1.733 28.232 27.740 -2.068 0.000 2.361 265 C HN 0.718 nan 8.230 nan 0.000 0.521 266 P HA 0.184 nan 4.420 nan 0.000 0.249 266 P C -0.865 175.938 177.300 -0.829 0.000 1.593 266 P CA 0.452 62.886 63.100 -1.111 0.000 0.896 266 P CB -0.428 30.711 31.700 -0.935 0.000 1.581 267 F N -3.793 115.763 119.950 -0.656 0.000 2.703 267 F HA 0.444 4.971 4.527 0.000 0.000 0.308 267 F C 0.798 176.333 175.800 -0.442 0.000 1.126 267 F CA -1.183 56.536 58.000 -0.469 0.000 0.959 267 F CB 0.480 39.215 39.000 -0.442 0.000 1.297 267 F HN -0.377 nan 8.300 nan 0.000 0.441 268 E N 0.056 120.168 120.200 -0.147 0.000 2.299 268 E HA 0.042 4.392 4.350 0.000 0.000 0.193 268 E C -0.227 176.168 176.600 -0.342 0.000 0.998 268 E CA 0.723 56.966 56.400 -0.261 0.000 0.851 268 E CB 0.135 29.680 29.700 -0.259 0.000 0.795 268 E HN 0.477 nan 8.360 nan 0.000 0.492 269 K N 1.845 122.041 120.400 -0.340 0.000 2.724 269 K HA 0.209 4.529 4.320 0.000 0.000 0.198 269 K C -2.615 173.758 176.600 -0.378 0.000 1.099 269 K CA -1.594 54.264 56.287 -0.715 0.000 1.025 269 K CB 1.190 32.946 32.500 -1.241 0.000 1.509 269 K HN -0.015 nan 8.250 nan 0.000 0.564 270 P HA -0.033 nan 4.420 nan 0.000 0.271 270 P C 0.237 177.579 177.300 0.069 0.000 1.216 270 P CA 0.179 63.338 63.100 0.098 0.000 0.771 270 P CB 1.699 33.529 31.700 0.217 0.000 0.864 271 S N 1.867 117.567 115.700 0.001 0.000 2.545 271 S HA 0.161 4.631 4.470 0.000 0.000 0.232 271 S C 0.740 175.408 174.600 0.112 0.000 1.070 271 S CA 0.110 58.327 58.200 0.028 0.000 0.923 271 S CB 0.011 62.986 63.200 -0.375 0.000 0.806 271 S HN 0.471 nan 8.310 nan 0.000 0.506 272 N N 0.000 118.779 118.700 0.132 0.000 3.020 272 N HA 0.624 5.364 4.740 0.000 0.000 0.248 272 N C -2.217 173.428 175.510 0.225 0.000 1.480 272 N CA -0.421 52.733 53.050 0.173 0.000 0.874 272 N CB 1.879 40.464 38.487 0.164 0.000 1.433 272 N HN 0.367 nan 8.380 nan 0.000 0.530 273 L N -1.219 120.155 121.223 0.252 0.000 2.568 273 L HA 0.761 5.101 4.340 0.000 0.000 0.257 273 L C -1.256 175.851 176.870 0.394 0.000 1.024 273 L CA -0.622 54.392 54.840 0.290 0.000 0.854 273 L CB 1.964 44.138 42.059 0.192 0.000 1.460 273 L HN 0.678 nan 8.230 nan 0.000 0.409 274 H N -0.471 118.756 119.070 0.262 0.000 3.123 274 H HA 0.656 5.212 4.556 0.000 0.000 0.346 274 H C -1.807 173.753 175.328 0.387 0.000 1.138 274 H CA -0.412 55.858 56.048 0.369 0.000 1.273 274 H CB 1.255 31.288 29.762 0.451 0.000 1.926 274 H HN 0.583 nan 8.280 nan 0.000 0.524 275 F N 2.520 122.540 119.950 0.117 0.000 2.389 275 F HA 0.260 4.787 4.527 0.000 0.000 0.337 275 F C 0.832 176.749 175.800 0.194 0.000 1.112 275 F CA -0.134 57.957 58.000 0.152 0.000 1.192 275 F CB 0.794 39.818 39.000 0.040 0.000 1.185 275 F HN 0.317 nan 8.300 nan 0.000 0.552 276 K N 4.258 124.831 120.400 0.288 0.000 2.234 276 K HA 0.316 4.636 4.320 0.000 0.000 0.282 276 K C -2.582 173.918 176.600 -0.167 0.000 1.039 276 K CA -1.776 54.327 56.287 -0.307 0.000 0.928 276 K CB 0.785 33.170 32.500 -0.190 0.000 1.039 276 K HN 0.175 nan 8.250 nan 0.000 0.470 277 P HA -0.101 nan 4.420 nan 0.000 0.264 277 P C -0.895 176.360 177.300 -0.075 0.000 1.179 277 P CA 0.580 63.618 63.100 -0.104 0.000 0.763 277 P CB 0.469 32.110 31.700 -0.098 0.000 0.806 278 Q N -1.670 118.110 119.800 -0.034 0.000 2.494 278 Q HA -0.182 4.158 4.340 0.000 0.000 0.266 278 Q C 0.282 176.280 176.000 -0.003 0.000 1.053 278 Q CA 1.844 57.633 55.803 -0.022 0.000 1.029 278 Q CB -2.691 26.031 28.738 -0.027 0.000 1.423 278 Q HN 0.773 nan 8.270 nan 0.000 0.516 279 T N -4.684 109.887 114.554 0.029 0.000 2.754 279 T HA 0.625 4.975 4.350 0.000 0.000 0.296 279 T C 0.377 175.168 174.700 0.153 0.000 1.205 279 T CA -0.870 61.267 62.100 0.062 0.000 1.009 279 T CB 1.604 70.502 68.868 0.050 0.000 1.368 279 T HN 0.030 nan 8.240 nan 0.000 0.509 280 K N 0.427 120.913 120.400 0.143 0.000 2.397 280 K HA 0.232 4.552 4.320 0.000 0.000 0.202 280 K C -0.134 176.548 176.600 0.137 0.000 1.022 280 K CA -0.206 56.222 56.287 0.234 0.000 1.141 280 K CB 0.437 33.006 32.500 0.115 0.000 0.857 280 K HN 0.568 nan 8.250 nan 0.000 0.514 281 T N 2.087 116.683 114.554 0.070 0.000 2.761 281 T HA 0.306 4.657 4.350 0.000 0.000 0.296 281 T C 0.179 174.762 174.700 -0.195 0.000 0.934 281 T CA -0.039 61.991 62.100 -0.116 0.000 1.091 281 T CB 0.849 69.700 68.868 -0.030 0.000 0.896 281 T HN 0.056 nan 8.240 nan 0.000 0.515 282 I N 3.672 123.882 120.570 -0.599 0.000 2.362 282 I HA 0.380 4.550 4.170 0.000 0.000 0.289 282 I C -0.611 175.305 176.117 -0.335 0.000 0.994 282 I CA -0.803 60.128 61.300 -0.614 0.000 1.158 282 I CB 1.132 38.473 38.000 -1.099 0.000 1.315 282 I HN 0.475 nan 8.210 nan 0.000 0.451 283 F N 5.716 125.660 119.950 -0.011 0.000 2.404 283 F HA 0.458 4.985 4.527 0.000 0.000 0.345 283 F C 0.175 176.135 175.800 0.268 0.000 1.110 283 F CA -0.542 57.544 58.000 0.144 0.000 1.130 283 F CB 1.484 40.548 39.000 0.106 0.000 1.129 283 F HN 0.006 nan 8.300 nan 0.000 0.500 284 V N 2.172 122.369 119.914 0.470 0.000 2.487 284 V HA 0.462 4.582 4.120 0.000 0.000 0.298 284 V C -0.247 176.089 176.094 0.403 0.000 1.028 284 V CA -0.952 61.624 62.300 0.461 0.000 0.860 284 V CB 1.953 34.133 31.823 0.595 0.000 0.991 284 V HN 0.834 nan 8.190 nan 0.000 0.427 285 T N 1.640 116.363 114.554 0.282 0.000 2.907 285 T HA 0.859 5.209 4.350 0.000 0.000 0.284 285 T C -0.606 174.097 174.700 0.005 0.000 1.004 285 T CA -0.697 61.512 62.100 0.182 0.000 1.063 285 T CB 1.868 70.843 68.868 0.178 0.000 0.992 285 T HN 0.873 nan 8.240 nan 0.000 0.483 286 E N -0.146 119.999 120.200 -0.091 0.000 2.390 286 E HA 0.365 4.715 4.350 0.000 0.000 0.277 286 E C -0.766 175.822 176.600 -0.020 0.000 0.939 286 E CA -1.054 55.175 56.400 -0.285 0.000 0.769 286 E CB 0.786 29.915 29.700 -0.952 0.000 1.251 286 E HN 0.739 nan 8.360 nan 0.000 0.450 287 H N 0.082 119.119 119.070 -0.054 0.000 2.551 287 H HA 0.147 4.703 4.556 0.000 0.000 0.271 287 H C 0.948 176.254 175.328 -0.036 0.000 0.984 287 H CA 0.233 56.303 56.048 0.036 0.000 1.164 287 H CB 0.789 30.716 29.762 0.276 0.000 1.437 287 H HN 0.727 nan 8.280 nan 0.000 0.550 288 E N 1.563 121.754 120.200 -0.015 0.000 2.051 288 E HA -0.107 4.243 4.350 0.000 0.000 0.189 288 E C 0.795 177.413 176.600 0.030 0.000 0.979 288 E CA 1.038 57.424 56.400 -0.023 0.000 0.803 288 E CB 0.263 29.937 29.700 -0.043 0.000 0.761 288 E HN 0.490 nan 8.360 nan 0.000 0.451 289 N N 0.238 118.963 118.700 0.042 0.000 2.205 289 N HA 0.093 4.833 4.740 0.000 0.000 0.201 289 N C -0.832 174.713 175.510 0.058 0.000 1.128 289 N CA -0.022 53.070 53.050 0.070 0.000 0.867 289 N CB 0.713 39.282 38.487 0.136 0.000 0.996 289 N HN 0.038 nan 8.380 nan 0.000 0.503 290 N N 0.584 119.327 118.700 0.072 0.000 2.708 290 N HA -0.178 4.562 4.740 0.000 0.000 0.255 290 N C -1.114 174.430 175.510 0.058 0.000 1.046 290 N CA 0.956 54.057 53.050 0.085 0.000 0.715 290 N CB -1.043 37.476 38.487 0.053 0.000 0.895 290 N HN 0.427 nan 8.380 nan 0.000 0.545 291 A N -1.089 121.768 122.820 0.062 0.000 2.552 291 A HA 0.856 5.176 4.320 0.000 0.000 0.288 291 A C -0.590 177.047 177.584 0.087 0.000 1.193 291 A CA -0.510 51.537 52.037 0.017 0.000 0.713 291 A CB 1.849 20.790 19.000 -0.098 0.000 1.305 291 A HN 0.059 nan 8.150 nan 0.000 0.424 292 V N -0.520 119.420 119.914 0.043 0.000 2.656 292 V HA 0.651 4.771 4.120 0.000 0.000 0.307 292 V C -1.138 175.044 176.094 0.147 0.000 1.051 292 V CA -0.299 62.139 62.300 0.230 0.000 0.893 292 V CB 1.332 33.341 31.823 0.311 0.000 0.999 292 V HN 0.900 nan 8.190 nan 0.000 0.426 293 W N 2.420 123.842 121.300 0.203 0.000 3.055 293 W HA 0.827 5.487 4.660 0.000 0.000 0.340 293 W C -0.372 176.201 176.519 0.090 0.000 1.180 293 W CA -0.960 56.525 57.345 0.233 0.000 1.077 293 W CB 1.440 31.201 29.460 0.503 0.000 1.479 293 W HN 0.554 nan 8.180 nan 0.000 0.593 294 K N 0.514 121.051 120.400 0.228 0.000 2.532 294 K HA 0.830 5.150 4.320 0.000 0.000 0.265 294 K C -1.456 175.037 176.600 -0.179 0.000 0.948 294 K CA -0.774 55.354 56.287 -0.265 0.000 0.842 294 K CB 2.654 34.612 32.500 -0.903 0.000 1.392 294 K HN 0.486 nan 8.250 nan 0.000 0.436 295 F N -1.454 118.181 119.950 -0.525 0.000 2.711 295 F HA 0.536 5.063 4.527 0.000 0.000 0.313 295 F C -1.453 174.164 175.800 -0.306 0.000 1.141 295 F CA -1.058 56.607 58.000 -0.558 0.000 0.941 295 F CB 1.522 39.828 39.000 -1.158 0.000 1.349 295 F HN 0.338 nan 8.300 nan 0.000 0.464 296 E N 2.372 122.467 120.200 -0.175 0.000 2.146 296 E HA 0.074 4.424 4.350 0.000 0.000 0.282 296 E C -1.201 175.431 176.600 0.053 0.000 0.989 296 E CA -0.266 56.050 56.400 -0.141 0.000 0.799 296 E CB 1.635 31.319 29.700 -0.026 0.000 1.088 296 E HN 0.818 nan 8.360 nan 0.000 0.397 297 W N 3.204 124.352 121.300 -0.254 0.000 2.260 297 W HA 0.075 4.736 4.660 0.000 0.000 0.366 297 W C 0.526 177.086 176.519 0.068 0.000 1.315 297 W CA -0.462 56.874 57.345 -0.015 0.000 1.458 297 W CB 0.928 30.377 29.460 -0.020 0.000 1.255 297 W HN 0.481 nan 8.180 nan 0.000 0.671 298 Q N 0.943 120.164 119.800 -0.965 0.000 2.451 298 Q HA 0.058 4.398 4.340 0.000 0.000 0.206 298 Q C 0.020 175.634 176.000 -0.644 0.000 0.947 298 Q CA 0.658 55.968 55.803 -0.821 0.000 0.937 298 Q CB 0.314 28.475 28.738 -0.961 0.000 1.025 298 Q HN 0.083 nan 8.270 nan 0.000 0.511 299 R N 0.151 120.254 120.500 -0.661 0.000 2.808 299 R HA 0.342 4.683 4.340 0.000 0.000 0.272 299 R C -0.914 175.469 176.300 0.138 0.000 0.995 299 R CA -0.841 55.165 56.100 -0.157 0.000 0.917 299 R CB 0.903 31.186 30.300 -0.030 0.000 1.217 299 R HN 0.030 nan 8.270 nan 0.000 0.471 300 N N -0.779 117.950 118.700 0.048 0.000 2.399 300 N HA 0.303 5.043 4.740 0.000 0.000 0.250 300 N C 0.364 175.707 175.510 -0.278 0.000 1.272 300 N CA 0.330 53.384 53.050 0.006 0.000 0.928 300 N CB 0.447 38.916 38.487 -0.030 0.000 1.158 300 N HN 0.635 nan 8.380 nan 0.000 0.463 301 G N -0.338 108.054 108.800 -0.680 0.000 2.537 301 G HA2 0.259 4.219 3.960 0.000 0.000 0.273 301 G HA3 0.259 4.219 3.960 0.000 0.000 0.273 301 G C -0.393 174.203 174.900 -0.506 0.000 1.189 301 G CA -0.257 43.972 45.100 -1.451 0.000 0.881 301 G HN 0.416 nan 8.290 nan 0.000 0.535 302 K N 0.556 120.758 120.400 -0.331 0.000 2.276 302 K HA 0.204 4.524 4.320 0.000 0.000 0.283 302 K C 0.528 177.147 176.600 0.033 0.000 1.044 302 K CA -0.176 56.091 56.287 -0.034 0.000 0.944 302 K CB 0.437 33.004 32.500 0.113 0.000 1.012 302 K HN 0.356 nan 8.250 nan 0.000 0.472 303 K N 3.408 123.857 120.400 0.080 0.000 2.489 303 K HA -0.035 4.285 4.320 0.000 0.000 0.278 303 K C 0.230 176.982 176.600 0.253 0.000 1.000 303 K CA 0.094 56.443 56.287 0.104 0.000 1.012 303 K CB 0.410 32.923 32.500 0.022 0.000 0.903 303 K HN 0.557 nan 8.250 nan 0.000 0.485 304 Q N 1.389 121.329 119.800 0.233 0.000 2.256 304 Q HA -0.023 4.317 4.340 0.000 0.000 0.232 304 Q C 0.882 177.098 176.000 0.360 0.000 0.965 304 Q CA -0.035 55.982 55.803 0.356 0.000 0.908 304 Q CB 0.276 29.228 28.738 0.357 0.000 1.209 304 Q HN 0.609 nan 8.270 nan 0.000 0.489 305 Y N 1.502 121.989 120.300 0.311 0.000 2.193 305 Y HA -0.280 4.270 4.550 0.000 0.000 0.285 305 Y C 2.257 178.149 175.900 -0.014 0.000 1.166 305 Y CA 2.065 60.256 58.100 0.152 0.000 1.181 305 Y CB -0.494 38.025 38.460 0.097 0.000 0.976 305 Y HN 0.756 nan 8.280 nan 0.000 0.520 306 C N -0.090 119.173 119.300 -0.061 0.000 2.430 306 C HA -0.050 4.410 4.460 0.000 0.000 0.288 306 C C 1.830 176.735 174.990 -0.142 0.000 1.448 306 C CA 0.901 59.811 59.018 -0.180 0.000 1.784 306 C CB -1.455 26.307 27.740 0.037 0.000 1.776 306 C HN 0.631 nan 8.230 nan 0.000 0.547 307 E N 1.397 121.543 120.200 -0.089 0.000 2.474 307 E HA 0.060 4.410 4.350 0.000 0.000 0.195 307 E C 0.979 177.473 176.600 -0.177 0.000 1.039 307 E CA 0.422 56.768 56.400 -0.090 0.000 0.881 307 E CB 0.315 29.998 29.700 -0.029 0.000 0.970 307 E HN 0.863 nan 8.360 nan 0.000 0.486 308 T N -1.039 113.349 114.554 -0.277 0.000 2.788 308 T HA 0.425 4.775 4.350 0.000 0.000 0.280 308 T C 0.236 174.761 174.700 -0.292 0.000 0.984 308 T CA -0.694 61.198 62.100 -0.346 0.000 0.972 308 T CB 0.942 69.522 68.868 -0.480 0.000 1.039 308 T HN -0.056 nan 8.240 nan 0.000 0.530 309 L N 1.614 122.674 121.223 -0.272 0.000 2.280 309 L HA 0.438 4.779 4.340 0.000 0.000 0.287 309 L C 1.693 178.416 176.870 -0.245 0.000 1.023 309 L CA -0.887 53.813 54.840 -0.233 0.000 0.819 309 L CB 1.283 43.195 42.059 -0.245 0.000 1.212 309 L HN 0.846 nan 8.230 nan 0.000 0.420 310 K N 2.724 122.961 120.400 -0.272 0.000 2.097 310 K HA -0.090 4.230 4.320 0.000 0.000 0.206 310 K C 0.876 177.122 176.600 -0.590 0.000 1.049 310 K CA 1.829 57.837 56.287 -0.464 0.000 0.933 310 K CB 0.112 32.225 32.500 -0.644 0.000 0.717 310 K HN 0.510 nan 8.250 nan 0.000 0.442 311 F N 0.162 120.037 119.950 -0.124 0.000 2.639 311 F HA 0.308 4.835 4.527 0.000 0.000 0.302 311 F C 0.968 176.635 175.800 -0.222 0.000 1.097 311 F CA 0.106 58.046 58.000 -0.099 0.000 1.294 311 F CB 0.816 39.850 39.000 0.057 0.000 1.027 311 F HN 0.206 nan 8.300 nan 0.000 0.550 312 G N 1.253 109.957 108.800 -0.159 0.000 2.693 312 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 312 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 312 G C -0.467 174.216 174.900 -0.362 0.000 1.354 312 G CA -0.806 44.176 45.100 -0.197 0.000 0.873 312 G HN 0.117 nan 8.290 nan 0.000 0.562 313 I N 1.386 121.804 120.570 -0.254 0.000 2.337 313 I HA 0.344 4.515 4.170 0.000 0.000 0.291 313 I C 0.783 176.792 176.117 -0.179 0.000 1.046 313 I CA -0.523 60.625 61.300 -0.253 0.000 1.324 313 I CB 0.151 38.081 38.000 -0.116 0.000 1.409 313 I HN 0.313 nan 8.210 nan 0.000 0.494 314 F N 0.000 119.958 119.950 0.013 0.000 2.286 314 F HA 0.000 4.527 4.527 0.000 0.000 0.279 314 F CA 0.000 58.001 58.000 0.001 0.000 1.383 314 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574