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 2atl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.938 174.900 0.064 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 I N 2.166 122.787 120.570 0.085 0.000 2.439 2 I HA 0.429 4.591 4.170 -0.014 0.000 0.285 2 I C -0.305 175.925 176.117 0.188 0.000 1.021 2 I CA -1.184 60.217 61.300 0.169 0.000 1.091 2 I CB 2.163 40.243 38.000 0.132 0.000 1.242 2 I HN 0.170 nan 8.210 nan 0.000 0.439 3 V N 6.963 127.015 119.914 0.231 0.000 2.398 3 V HA 0.429 4.540 4.120 -0.014 0.000 0.286 3 V C -0.249 175.991 176.094 0.244 0.000 1.026 3 V CA -0.633 61.806 62.300 0.230 0.000 0.868 3 V CB 2.200 34.168 31.823 0.242 0.000 0.982 3 V HN 0.525 nan 8.190 nan 0.000 0.443 4 L N 5.541 126.895 121.223 0.220 0.000 2.313 4 L HA 0.668 5.000 4.340 -0.014 0.000 0.283 4 L C -1.166 175.830 176.870 0.210 0.000 1.013 4 L CA -0.431 54.514 54.840 0.176 0.000 0.816 4 L CB 1.256 43.371 42.059 0.092 0.000 1.236 4 L HN 0.642 nan 8.230 nan 0.000 0.419 5 F N 5.764 125.723 119.950 0.014 0.000 2.458 5 F HA 0.672 5.184 4.527 -0.025 0.000 0.336 5 F C -1.174 174.536 175.800 -0.149 0.000 1.114 5 F CA -0.617 57.314 58.000 -0.116 0.000 0.987 5 F CB 1.652 40.573 39.000 -0.133 0.000 1.130 5 F HN 0.116 nan 8.300 nan 0.000 0.458 6 V N 5.684 125.011 119.914 -0.978 0.000 2.444 6 V HA 0.340 4.452 4.120 -0.014 0.000 0.294 6 V C -1.102 174.306 176.094 -1.142 0.000 1.022 6 V CA -0.654 61.184 62.300 -0.770 0.000 0.850 6 V CB 1.438 33.068 31.823 -0.321 0.000 0.992 6 V HN 0.704 nan 8.190 nan 0.000 0.426 7 D N 3.831 123.742 120.400 -0.815 0.000 2.502 7 D HA 0.444 5.075 4.640 -0.014 0.000 0.249 7 D C -1.039 175.142 176.300 -0.198 0.000 1.092 7 D CA -0.400 53.217 54.000 -0.638 0.000 0.839 7 D CB 1.620 42.197 40.800 -0.371 0.000 1.264 7 D HN 0.160 nan 8.370 nan 0.000 0.511 8 F N 1.708 121.499 119.950 -0.266 0.000 2.427 8 F HA 0.235 4.753 4.527 -0.015 0.000 0.352 8 F C 1.135 176.892 175.800 -0.072 0.000 1.100 8 F CA -0.905 56.984 58.000 -0.186 0.000 1.191 8 F CB 0.314 39.145 39.000 -0.281 0.000 1.128 8 F HN 0.078 nan 8.300 nan 0.000 0.533 9 D N 2.932 123.392 120.400 0.101 0.000 2.390 9 D HA 0.010 4.641 4.640 -0.014 0.000 0.249 9 D C 0.325 176.537 176.300 -0.147 0.000 1.144 9 D CA 0.108 54.140 54.000 0.054 0.000 0.880 9 D CB 0.190 40.970 40.800 -0.033 0.000 1.182 9 D HN 0.637 nan 8.370 nan 0.000 0.451 10 Y N 0.241 120.731 120.300 0.316 0.000 2.980 10 Y HA -0.342 4.193 4.550 -0.024 0.000 0.214 10 Y C 0.614 176.624 175.900 0.183 0.000 1.147 10 Y CA -0.328 57.898 58.100 0.210 0.000 0.827 10 Y CB -2.349 36.267 38.460 0.260 0.000 1.149 10 Y HN 0.326 nan 8.280 nan 0.000 0.449 11 F N 1.498 121.428 119.950 -0.033 0.000 2.069 11 F HA -0.216 4.298 4.527 -0.020 0.000 0.298 11 F C 1.992 177.798 175.800 0.010 0.000 1.113 11 F CA 1.764 59.764 58.000 0.000 0.000 1.214 11 F CB -0.534 38.571 39.000 0.175 0.000 0.978 11 F HN 0.349 nan 8.300 nan 0.000 0.474 12 Y N 0.439 120.435 120.300 -0.507 0.000 2.163 12 Y HA -0.039 4.510 4.550 -0.002 0.000 0.288 12 Y C 2.704 178.231 175.900 -0.622 0.000 1.136 12 Y CA 0.602 58.068 58.100 -1.056 0.000 1.147 12 Y CB -1.771 36.142 38.460 -0.912 0.000 0.987 12 Y HN 0.161 nan 8.280 nan 0.000 0.509 13 A N -0.138 122.650 122.820 -0.052 0.000 1.883 13 A HA -0.295 4.017 4.320 -0.014 0.000 0.217 13 A C 2.293 179.938 177.584 0.102 0.000 1.186 13 A CA 2.088 54.179 52.037 0.089 0.000 0.624 13 A CB -0.893 18.262 19.000 0.258 0.000 0.822 13 A HN 0.532 nan 8.150 nan 0.000 0.444 14 Q N -0.541 119.272 119.800 0.022 0.000 2.119 14 Q HA -0.095 4.237 4.340 -0.014 0.000 0.201 14 Q C 2.034 177.959 176.000 -0.126 0.000 0.972 14 Q CA 1.540 57.292 55.803 -0.085 0.000 0.847 14 Q CB -0.147 28.280 28.738 -0.518 0.000 0.903 14 Q HN 0.460 nan 8.270 nan 0.000 0.433 15 V N 1.479 121.229 119.914 -0.273 0.000 2.343 15 V HA -0.246 3.866 4.120 -0.014 0.000 0.247 15 V C 2.168 178.237 176.094 -0.041 0.000 1.051 15 V CA 1.840 64.014 62.300 -0.210 0.000 1.036 15 V CB -0.483 31.142 31.823 -0.330 0.000 0.654 15 V HN 0.371 nan 8.190 nan 0.000 0.451 16 E N -0.080 120.120 120.200 0.000 0.000 2.077 16 E HA -0.257 4.084 4.350 -0.014 0.000 0.193 16 E C 2.179 178.806 176.600 0.045 0.000 0.989 16 E CA 1.278 57.716 56.400 0.063 0.000 0.800 16 E CB -0.145 29.610 29.700 0.091 0.000 0.746 16 E HN 0.685 nan 8.360 nan 0.000 0.452 17 E N 0.459 120.688 120.200 0.049 0.000 2.038 17 E HA -0.156 4.185 4.350 -0.014 0.000 0.195 17 E C 2.200 178.820 176.600 0.034 0.000 1.000 17 E CA 1.234 57.669 56.400 0.057 0.000 0.803 17 E CB -0.009 29.753 29.700 0.103 0.000 0.750 17 E HN -0.022 nan 8.360 nan 0.000 0.448 18 V N 0.444 120.367 119.914 0.015 0.000 2.332 18 V HA -0.245 3.867 4.120 -0.014 0.000 0.248 18 V C 2.062 178.159 176.094 0.005 0.000 1.055 18 V CA 1.374 63.675 62.300 0.002 0.000 1.038 18 V CB -0.257 31.555 31.823 -0.020 0.000 0.651 18 V HN 0.248 nan 8.190 nan 0.000 0.450 19 L N -0.097 121.132 121.223 0.010 0.000 2.240 19 L HA 0.120 4.452 4.340 -0.014 0.000 0.211 19 L C 1.053 177.933 176.870 0.016 0.000 1.106 19 L CA 1.242 56.089 54.840 0.012 0.000 0.793 19 L CB -0.273 41.795 42.059 0.016 0.000 0.927 19 L HN 0.404 nan 8.230 nan 0.000 0.446 20 N N -0.703 118.011 118.700 0.023 0.000 2.727 20 N HA 0.184 4.916 4.740 -0.014 0.000 0.252 20 N C -2.189 173.336 175.510 0.026 0.000 1.283 20 N CA -1.752 51.312 53.050 0.025 0.000 0.782 20 N CB 1.165 39.670 38.487 0.031 0.000 1.199 20 N HN -0.168 nan 8.380 nan 0.000 0.520 21 P HA -0.118 nan 4.420 nan 0.000 0.225 21 P C 1.183 178.497 177.300 0.022 0.000 1.148 21 P CA 0.798 63.911 63.100 0.022 0.000 0.779 21 P CB 0.212 31.921 31.700 0.016 0.000 0.780 22 S N -0.545 115.167 115.700 0.021 0.000 2.440 22 S HA -0.126 4.336 4.470 -0.014 0.000 0.238 22 S C 1.801 176.415 174.600 0.023 0.000 1.010 22 S CA 0.744 58.956 58.200 0.021 0.000 0.972 22 S CB -1.198 62.014 63.200 0.020 0.000 0.774 22 S HN -0.063 nan 8.310 nan 0.000 0.501 23 L N 0.919 122.158 121.223 0.028 0.000 2.376 23 L HA 0.342 4.674 4.340 -0.014 0.000 0.219 23 L C 1.169 178.056 176.870 0.029 0.000 1.133 23 L CA 0.894 55.752 54.840 0.030 0.000 0.816 23 L CB -1.233 40.849 42.059 0.038 0.000 0.933 23 L HN 0.250 nan 8.230 nan 0.000 0.449 24 K N -0.275 120.143 120.400 0.030 0.000 2.453 24 K HA 0.314 4.625 4.320 -0.014 0.000 0.280 24 K C 1.207 177.819 176.600 0.020 0.000 1.045 24 K CA 1.075 57.380 56.287 0.030 0.000 1.059 24 K CB -0.091 32.425 32.500 0.028 0.000 0.901 24 K HN 0.283 nan 8.250 nan 0.000 0.475 25 G N 3.770 112.578 108.800 0.013 0.000 3.400 25 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.209 25 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.209 25 G C -0.646 174.257 174.900 0.006 0.000 1.411 25 G CA -0.029 45.075 45.100 0.007 0.000 0.917 25 G HN 0.601 nan 8.290 nan 0.000 0.570 26 K N 3.085 123.491 120.400 0.011 0.000 2.527 26 K HA 0.298 4.609 4.320 -0.014 0.000 0.278 26 K C -2.318 174.279 176.600 -0.005 0.000 0.981 26 K CA -0.259 56.034 56.287 0.009 0.000 1.009 26 K CB 0.367 32.873 32.500 0.010 0.000 0.895 26 K HN 0.306 nan 8.250 nan 0.000 0.493 27 P HA 0.011 nan 4.420 nan 0.000 0.271 27 P C -0.671 176.578 177.300 -0.085 0.000 1.226 27 P CA -0.039 63.042 63.100 -0.032 0.000 0.765 27 P CB 0.642 32.342 31.700 -0.000 0.000 0.835 28 V N 5.092 124.954 119.914 -0.088 0.000 2.495 28 V HA 0.295 4.407 4.120 -0.014 0.000 0.298 28 V C 0.236 176.248 176.094 -0.136 0.000 1.031 28 V CA -0.717 61.523 62.300 -0.100 0.000 0.871 28 V CB 2.304 34.115 31.823 -0.020 0.000 0.988 28 V HN 0.245 nan 8.190 nan 0.000 0.432 29 V N 5.478 125.257 119.914 -0.224 0.000 2.378 29 V HA 0.401 4.513 4.120 -0.014 0.000 0.288 29 V C -0.149 175.920 176.094 -0.042 0.000 1.016 29 V CA -0.645 61.543 62.300 -0.188 0.000 0.840 29 V CB 1.854 33.445 31.823 -0.387 0.000 0.994 29 V HN 0.618 nan 8.190 nan 0.000 0.431 30 V N 4.308 124.229 119.914 0.012 0.000 2.406 30 V HA 0.364 4.475 4.120 -0.014 0.000 0.272 30 V C 0.167 176.294 176.094 0.055 0.000 1.043 30 V CA -0.214 62.138 62.300 0.086 0.000 0.915 30 V CB 1.007 32.909 31.823 0.132 0.000 0.988 30 V HN 0.993 nan 8.190 nan 0.000 0.466 31 C N 4.340 123.661 119.300 0.035 0.000 2.562 31 C HA 0.754 5.206 4.460 -0.014 0.000 0.332 31 C C 0.055 174.926 174.990 -0.199 0.000 1.201 31 C CA -0.841 58.067 59.018 -0.183 0.000 1.803 31 C CB 1.701 29.127 27.740 -0.523 0.000 2.328 31 C HN 0.609 nan 8.230 nan 0.000 0.500 32 V N 2.000 121.750 119.914 -0.274 0.000 2.334 32 V HA 0.372 4.483 4.120 -0.014 0.000 0.281 32 V C -0.851 175.068 176.094 -0.292 0.000 1.016 32 V CA -0.144 62.063 62.300 -0.154 0.000 0.832 32 V CB 0.415 32.212 31.823 -0.042 0.000 0.999 32 V HN 0.688 nan 8.190 nan 0.000 0.439 33 F N 3.228 123.188 119.950 0.015 0.000 2.371 33 F HA 0.263 4.784 4.527 -0.009 0.000 0.363 33 F C 1.757 177.530 175.800 -0.045 0.000 1.122 33 F CA -0.165 57.817 58.000 -0.031 0.000 1.129 33 F CB 1.743 40.729 39.000 -0.022 0.000 1.173 33 F HN 0.621 nan 8.300 nan 0.000 0.489 34 S N 1.858 117.583 115.700 0.042 0.000 2.423 34 S HA 0.051 4.513 4.470 -0.014 0.000 0.231 34 S C 1.941 176.544 174.600 0.005 0.000 1.014 34 S CA 0.871 59.069 58.200 -0.004 0.000 0.965 34 S CB -0.454 62.701 63.200 -0.076 0.000 0.785 34 S HN 1.214 nan 8.310 nan 0.000 0.495 35 G N 1.549 110.343 108.800 -0.010 0.000 2.241 35 G HA2 -0.309 3.643 3.960 -0.014 0.000 0.244 35 G HA3 -0.309 3.643 3.960 -0.014 0.000 0.244 35 G C 1.033 175.913 174.900 -0.033 0.000 0.998 35 G CA 0.365 45.463 45.100 -0.003 0.000 0.621 35 G HN 0.380 nan 8.290 nan 0.000 0.519 36 R N 0.093 120.541 120.500 -0.087 0.000 2.206 36 R HA -0.128 4.203 4.340 -0.014 0.000 0.240 36 R C 1.449 177.788 176.300 0.065 0.000 1.117 36 R CA 2.360 58.435 56.100 -0.042 0.000 0.915 36 R CB -0.865 29.361 30.300 -0.123 0.000 0.888 36 R HN 0.920 nan 8.270 nan 0.000 0.432 37 F N -1.783 118.196 119.950 0.049 0.000 2.675 37 F HA 0.443 4.961 4.527 -0.015 0.000 0.324 37 F C -0.232 175.596 175.800 0.047 0.000 1.106 37 F CA -1.544 56.479 58.000 0.037 0.000 0.970 37 F CB 0.464 39.480 39.000 0.027 0.000 1.385 37 F HN -0.222 nan 8.300 nan 0.000 0.489 38 E N 1.373 121.759 120.200 0.309 0.000 2.220 38 E HA 0.121 4.463 4.350 -0.014 0.000 0.272 38 E C -0.866 175.864 176.600 0.217 0.000 1.099 38 E CA 0.637 57.130 56.400 0.155 0.000 0.907 38 E CB 0.069 29.829 29.700 0.102 0.000 1.022 38 E HN 0.767 nan 8.360 nan 0.000 0.428 39 D N 1.442 121.922 120.400 0.133 0.000 2.765 39 D HA -0.156 4.476 4.640 -0.014 0.000 0.189 39 D C -0.389 175.954 176.300 0.071 0.000 0.939 39 D CA 1.195 55.324 54.000 0.216 0.000 0.998 39 D CB -1.408 39.502 40.800 0.182 0.000 1.044 39 D HN 0.494 nan 8.370 nan 0.000 0.457 40 S N -0.006 115.488 115.700 -0.344 0.000 2.515 40 S HA 0.534 4.996 4.470 -0.014 0.000 0.285 40 S C 0.736 175.188 174.600 -0.246 0.000 1.265 40 S CA 0.760 58.547 58.200 -0.689 0.000 1.079 40 S CB 1.627 63.913 63.200 -1.524 0.000 0.877 40 S HN 0.764 nan 8.310 nan 0.000 0.493 41 G N 1.395 110.083 108.800 -0.187 0.000 2.317 41 G HA2 0.636 4.588 3.960 -0.014 0.000 0.293 41 G HA3 0.636 4.588 3.960 -0.014 0.000 0.293 41 G C -1.165 173.646 174.900 -0.149 0.000 1.287 41 G CA -0.348 44.644 45.100 -0.179 0.000 0.850 41 G HN 1.385 nan 8.290 nan 0.000 0.515 42 A N -1.432 121.295 122.820 -0.155 0.000 2.486 42 A HA 0.893 5.205 4.320 -0.014 0.000 0.289 42 A C -0.961 176.553 177.584 -0.117 0.000 1.176 42 A CA -0.562 51.414 52.037 -0.102 0.000 0.757 42 A CB 1.632 20.595 19.000 -0.061 0.000 1.337 42 A HN 1.623 nan 8.150 nan 0.000 0.423 43 V N 1.232 121.105 119.914 -0.069 0.000 2.370 43 V HA 0.474 4.585 4.120 -0.014 0.000 0.279 43 V C 1.261 177.321 176.094 -0.057 0.000 1.029 43 V CA 0.372 62.638 62.300 -0.056 0.000 0.870 43 V CB 0.709 32.516 31.823 -0.027 0.000 0.984 43 V HN 1.194 nan 8.190 nan 0.000 0.451 44 A N 4.123 126.914 122.820 -0.048 0.000 1.872 44 A HA 0.179 4.491 4.320 -0.014 0.000 0.214 44 A C 1.132 178.622 177.584 -0.156 0.000 1.187 44 A CA 1.765 53.754 52.037 -0.079 0.000 0.614 44 A CB 0.102 19.101 19.000 -0.002 0.000 0.826 44 A HN 0.771 nan 8.150 nan 0.000 0.442 45 T N -3.884 110.597 114.554 -0.122 0.000 2.700 45 T HA 0.557 4.898 4.350 -0.014 0.000 0.307 45 T C -1.890 172.765 174.700 -0.075 0.000 1.580 45 T CA 0.174 62.197 62.100 -0.127 0.000 0.992 45 T CB 1.155 69.906 68.868 -0.194 0.000 1.577 45 T HN 1.340 nan 8.240 nan 0.000 0.496 46 A N 2.058 124.831 122.820 -0.078 0.000 2.594 46 A HA 0.736 5.047 4.320 -0.014 0.000 0.295 46 A C -0.572 176.959 177.584 -0.089 0.000 1.071 46 A CA -0.790 51.200 52.037 -0.078 0.000 0.685 46 A CB 1.274 20.213 19.000 -0.102 0.000 1.285 46 A HN 1.047 nan 8.150 nan 0.000 0.405 47 N N -0.045 118.606 118.700 -0.082 0.000 2.317 47 N HA 0.144 4.875 4.740 -0.014 0.000 0.245 47 N C 0.223 175.570 175.510 -0.272 0.000 1.294 47 N CA 0.168 53.088 53.050 -0.216 0.000 0.924 47 N CB -0.119 38.233 38.487 -0.225 0.000 1.186 47 N HN 0.550 nan 8.380 nan 0.000 0.495 48 Y N -1.228 118.776 120.300 -0.493 0.000 2.421 48 Y HA -0.013 4.533 4.550 -0.006 0.000 0.292 48 Y C 1.600 177.363 175.900 -0.227 0.000 1.136 48 Y CA 0.984 58.896 58.100 -0.312 0.000 1.255 48 Y CB -0.157 38.109 38.460 -0.322 0.000 0.991 48 Y HN 0.592 nan 8.280 nan 0.000 0.552 49 E N -0.669 119.486 120.200 -0.076 0.000 2.358 49 E HA -0.006 4.335 4.350 -0.014 0.000 0.195 49 E C 2.043 178.649 176.600 0.010 0.000 1.010 49 E CA 0.863 57.234 56.400 -0.048 0.000 0.856 49 E CB -0.121 29.565 29.700 -0.023 0.000 0.795 49 E HN 0.398 nan 8.360 nan 0.000 0.504 50 A N 0.017 122.824 122.820 -0.022 0.000 1.993 50 A HA 0.123 4.435 4.320 -0.014 0.000 0.207 50 A C 2.014 179.599 177.584 0.002 0.000 1.224 50 A CA 0.379 52.441 52.037 0.041 0.000 0.749 50 A CB -0.049 18.928 19.000 -0.039 0.000 0.884 50 A HN 0.044 nan 8.150 nan 0.000 0.467 51 R N 0.049 120.478 120.500 -0.117 0.000 2.091 51 R HA -0.187 4.145 4.340 -0.014 0.000 0.238 51 R C 2.008 178.215 176.300 -0.155 0.000 1.136 51 R CA 1.822 57.824 56.100 -0.164 0.000 0.959 51 R CB -0.224 29.877 30.300 -0.331 0.000 0.856 51 R HN 0.373 nan 8.270 nan 0.000 0.437 52 K N -0.731 119.540 120.400 -0.215 0.000 2.159 52 K HA -0.222 4.090 4.320 -0.014 0.000 0.217 52 K C 1.009 177.352 176.600 -0.428 0.000 1.048 52 K CA 2.252 58.309 56.287 -0.382 0.000 0.941 52 K CB -0.239 31.888 32.500 -0.622 0.000 0.738 52 K HN 0.169 nan 8.250 nan 0.000 0.469 53 F N -1.505 118.422 119.950 -0.038 0.000 2.639 53 F HA 0.293 4.816 4.527 -0.007 0.000 0.302 53 F C 1.300 177.086 175.800 -0.023 0.000 1.097 53 F CA 0.257 58.242 58.000 -0.024 0.000 1.294 53 F CB 1.113 40.102 39.000 -0.017 0.000 1.027 53 F HN 0.226 nan 8.300 nan 0.000 0.550 54 G N -0.275 108.577 108.800 0.087 0.000 2.176 54 G HA2 -0.248 3.704 3.960 -0.014 0.000 0.232 54 G HA3 -0.248 3.704 3.960 -0.014 0.000 0.232 54 G C 0.147 175.067 174.900 0.033 0.000 0.986 54 G CA -0.002 45.127 45.100 0.049 0.000 0.643 54 G HN 0.065 nan 8.290 nan 0.000 0.522 55 V N 3.633 123.572 119.914 0.042 0.000 2.242 55 V HA 0.315 4.426 4.120 -0.014 0.000 0.242 55 V C 1.079 177.156 176.094 -0.028 0.000 1.240 55 V CA 0.887 63.200 62.300 0.022 0.000 1.211 55 V CB -0.303 31.539 31.823 0.032 0.000 1.338 55 V HN 0.652 nan 8.190 nan 0.000 0.499 56 K N 2.963 123.344 120.400 -0.032 0.000 2.210 56 K HA 0.869 5.181 4.320 -0.014 0.000 0.236 56 K C 0.127 176.694 176.600 -0.054 0.000 1.016 56 K CA -0.713 55.538 56.287 -0.060 0.000 0.913 56 K CB 1.500 33.965 32.500 -0.059 0.000 1.141 56 K HN 0.316 nan 8.250 nan 0.000 0.462 57 A N -0.220 122.558 122.820 -0.070 0.000 2.483 57 A HA 0.398 4.710 4.320 -0.014 0.000 0.238 57 A C 1.222 178.777 177.584 -0.048 0.000 1.070 57 A CA 0.794 52.791 52.037 -0.068 0.000 0.770 57 A CB -1.032 17.916 19.000 -0.086 0.000 1.008 57 A HN 1.197 nan 8.150 nan 0.000 0.497 58 G N 0.606 109.380 108.800 -0.044 0.000 2.336 58 G HA2 -0.264 3.688 3.960 -0.014 0.000 0.233 58 G HA3 -0.264 3.688 3.960 -0.014 0.000 0.233 58 G C 0.524 175.410 174.900 -0.024 0.000 1.053 58 G CA 0.386 45.466 45.100 -0.033 0.000 0.625 58 G HN 1.969 nan 8.290 nan 0.000 0.511 59 I N 0.648 121.208 120.570 -0.017 0.000 2.892 59 I HA 0.547 4.708 4.170 -0.014 0.000 0.287 59 I C -2.004 174.110 176.117 -0.005 0.000 1.205 59 I CA -1.883 59.414 61.300 -0.004 0.000 1.409 59 I CB 0.335 38.339 38.000 0.007 0.000 1.367 59 I HN -0.011 nan 8.210 nan 0.000 0.597 60 P HA 0.246 nan 4.420 nan 0.000 0.271 60 P C 0.640 177.944 177.300 0.005 0.000 1.216 60 P CA -0.161 62.940 63.100 0.001 0.000 0.776 60 P CB 0.857 32.572 31.700 0.025 0.000 0.881 61 I N 2.151 122.706 120.570 -0.025 0.000 2.113 61 I HA -0.304 3.857 4.170 -0.014 0.000 0.242 61 I C 2.227 178.332 176.117 -0.020 0.000 1.064 61 I CA 1.736 63.020 61.300 -0.026 0.000 1.320 61 I CB -0.633 37.305 38.000 -0.103 0.000 1.028 61 I HN 0.158 nan 8.210 nan 0.000 0.406 62 V N 0.317 120.234 119.914 0.006 0.000 2.278 62 V HA -0.345 3.767 4.120 -0.014 0.000 0.251 62 V C 2.547 178.651 176.094 0.017 0.000 1.062 62 V CA 2.171 64.482 62.300 0.019 0.000 1.038 62 V CB -0.675 31.193 31.823 0.074 0.000 0.646 62 V HN 0.479 nan 8.190 nan 0.000 0.447 63 E N -0.375 119.844 120.200 0.031 0.000 2.152 63 E HA -0.120 4.221 4.350 -0.014 0.000 0.192 63 E C 2.300 178.930 176.600 0.050 0.000 0.983 63 E CA 1.212 57.632 56.400 0.034 0.000 0.818 63 E CB -0.079 29.640 29.700 0.031 0.000 0.758 63 E HN 0.573 nan 8.360 nan 0.000 0.467 64 A N 1.396 124.261 122.820 0.075 0.000 1.873 64 A HA -0.166 4.145 4.320 -0.014 0.000 0.215 64 A C 2.082 179.772 177.584 0.177 0.000 1.186 64 A CA 1.446 53.570 52.037 0.145 0.000 0.616 64 A CB -0.322 18.824 19.000 0.243 0.000 0.823 64 A HN 0.102 nan 8.150 nan 0.000 0.442 65 K N -0.161 120.298 120.400 0.098 0.000 2.209 65 K HA -0.117 4.195 4.320 -0.014 0.000 0.204 65 K C 1.894 178.519 176.600 0.042 0.000 1.048 65 K CA 1.349 57.658 56.287 0.037 0.000 0.940 65 K CB -0.107 32.293 32.500 -0.167 0.000 0.729 65 K HN 0.420 nan 8.250 nan 0.000 0.451 66 K N 0.315 120.734 120.400 0.031 0.000 2.148 66 K HA -0.060 4.252 4.320 -0.014 0.000 0.204 66 K C 1.905 178.514 176.600 0.015 0.000 1.050 66 K CA 0.994 57.292 56.287 0.018 0.000 0.942 66 K CB 0.072 32.581 32.500 0.015 0.000 0.724 66 K HN 0.151 nan 8.250 nan 0.000 0.446 67 I N 0.198 120.787 120.570 0.031 0.000 2.512 67 I HA -0.074 4.088 4.170 -0.014 0.000 0.247 67 I C 0.749 176.845 176.117 -0.034 0.000 1.094 67 I CA 0.568 61.871 61.300 0.005 0.000 1.427 67 I CB 0.303 38.325 38.000 0.037 0.000 1.149 67 I HN -0.064 nan 8.210 nan 0.000 0.438 68 L N 2.919 124.162 121.223 0.033 0.000 2.387 68 L HA 0.282 4.613 4.340 -0.014 0.000 0.259 68 L C -1.767 175.188 176.870 0.143 0.000 1.050 68 L CA -1.247 53.608 54.840 0.024 0.000 0.922 68 L CB 1.114 43.186 42.059 0.022 0.000 1.280 68 L HN -0.049 nan 8.230 nan 0.000 0.449 69 P HA -0.040 nan 4.420 nan 0.000 0.229 69 P C 0.327 177.720 177.300 0.156 0.000 1.160 69 P CA 0.866 64.033 63.100 0.112 0.000 0.777 69 P CB 0.371 32.095 31.700 0.039 0.000 0.814 70 N N -0.448 118.323 118.700 0.118 0.000 2.234 70 N HA 0.201 4.933 4.740 -0.014 0.000 0.227 70 N C 0.580 176.142 175.510 0.087 0.000 1.151 70 N CA -0.137 52.971 53.050 0.097 0.000 0.865 70 N CB 0.603 39.113 38.487 0.039 0.000 1.066 70 N HN 0.083 nan 8.380 nan 0.000 0.515 71 A N 0.428 123.304 122.820 0.093 0.000 2.313 71 A HA 0.426 4.738 4.320 -0.014 0.000 0.261 71 A C 0.381 177.899 177.584 -0.110 0.000 1.090 71 A CA -0.293 51.684 52.037 -0.099 0.000 0.807 71 A CB 0.615 19.417 19.000 -0.329 0.000 1.055 71 A HN 0.002 nan 8.150 nan 0.000 0.492 72 V N 1.547 121.369 119.914 -0.153 0.000 2.389 72 V HA 0.151 4.263 4.120 -0.014 0.000 0.264 72 V C -1.013 174.988 176.094 -0.156 0.000 1.049 72 V CA 0.209 62.477 62.300 -0.053 0.000 0.932 72 V CB -0.582 31.238 31.823 -0.004 0.000 1.011 72 V HN 0.627 nan 8.190 nan 0.000 0.475 73 Y N 5.781 126.137 120.300 0.093 0.000 2.404 73 Y HA 0.564 5.106 4.550 -0.014 0.000 0.344 73 Y C 0.195 176.200 175.900 0.174 0.000 0.970 73 Y CA -0.388 57.789 58.100 0.129 0.000 1.180 73 Y CB 0.880 39.436 38.460 0.161 0.000 1.138 73 Y HN 0.446 nan 8.280 nan 0.000 0.510 74 L N 6.617 127.995 121.223 0.258 0.000 2.334 74 L HA 0.573 4.905 4.340 -0.014 0.000 0.276 74 L C -2.342 174.718 176.870 0.316 0.000 1.014 74 L CA -2.339 52.651 54.840 0.250 0.000 0.815 74 L CB 2.099 44.262 42.059 0.174 0.000 1.268 74 L HN 0.355 nan 8.230 nan 0.000 0.428 75 P HA 0.123 nan 4.420 nan 0.000 0.278 75 P C -0.633 176.824 177.300 0.260 0.000 1.238 75 P CA -0.640 62.690 63.100 0.382 0.000 0.794 75 P CB 1.165 33.075 31.700 0.351 0.000 0.955 76 M N 3.266 123.015 119.600 0.248 0.000 2.252 76 M HA 0.032 4.503 4.480 -0.014 0.000 0.333 76 M C 0.393 176.757 176.300 0.106 0.000 1.111 76 M CA 0.899 56.366 55.300 0.278 0.000 1.140 76 M CB 0.118 32.893 32.600 0.292 0.000 1.538 76 M HN 0.273 nan 8.290 nan 0.000 0.448 77 R N 3.622 124.055 120.500 -0.111 0.000 2.687 77 R HA 0.120 4.452 4.340 -0.014 0.000 0.264 77 R C 0.223 176.011 176.300 -0.853 0.000 1.715 77 R CA -0.290 55.547 56.100 -0.439 0.000 1.633 77 R CB 0.607 30.616 30.300 -0.486 0.000 1.353 77 R HN 0.750 nan 8.270 nan 0.000 0.653 78 K N 1.172 121.354 120.400 -0.364 0.000 2.103 78 K HA -0.200 4.112 4.320 -0.014 0.000 0.207 78 K C 0.851 177.297 176.600 -0.255 0.000 1.048 78 K CA 1.886 58.024 56.287 -0.249 0.000 0.930 78 K CB 0.450 32.959 32.500 0.015 0.000 0.716 78 K HN 0.245 nan 8.250 nan 0.000 0.444 79 E N -0.103 119.972 120.200 -0.209 0.000 2.150 79 E HA -0.128 4.214 4.350 -0.014 0.000 0.193 79 E C 1.875 178.382 176.600 -0.155 0.000 0.985 79 E CA 1.012 57.344 56.400 -0.113 0.000 0.814 79 E CB -0.269 29.400 29.700 -0.052 0.000 0.752 79 E HN 0.064 nan 8.360 nan 0.000 0.466 80 V N 0.571 120.296 119.914 -0.316 0.000 2.270 80 V HA -0.255 3.856 4.120 -0.014 0.000 0.245 80 V C 1.823 177.800 176.094 -0.195 0.000 1.043 80 V CA 1.710 63.840 62.300 -0.283 0.000 1.014 80 V CB -0.711 30.880 31.823 -0.388 0.000 0.645 80 V HN 0.215 nan 8.190 nan 0.000 0.447 81 Y N 0.551 120.742 120.300 -0.182 0.000 2.274 81 Y HA -0.227 4.319 4.550 -0.007 0.000 0.290 81 Y C 2.569 178.534 175.900 0.109 0.000 1.145 81 Y CA 1.301 59.273 58.100 -0.213 0.000 1.203 81 Y CB -1.147 36.969 38.460 -0.574 0.000 0.984 81 Y HN 0.294 nan 8.280 nan 0.000 0.533 82 Q N 0.739 120.634 119.800 0.158 0.000 1.993 82 Q HA -0.230 4.102 4.340 -0.014 0.000 0.202 82 Q C 2.196 178.283 176.000 0.146 0.000 0.984 82 Q CA 2.050 57.953 55.803 0.168 0.000 0.837 82 Q CB -0.410 28.379 28.738 0.084 0.000 0.902 82 Q HN 0.443 nan 8.270 nan 0.000 0.423 83 Q N -0.687 119.159 119.800 0.077 0.000 2.082 83 Q HA -0.190 4.142 4.340 -0.014 0.000 0.211 83 Q C 2.062 178.119 176.000 0.096 0.000 1.002 83 Q CA 2.559 58.399 55.803 0.061 0.000 0.868 83 Q CB -0.503 28.248 28.738 0.021 0.000 0.931 83 Q HN 0.356 nan 8.270 nan 0.000 0.414 84 V N -0.269 119.724 119.914 0.132 0.000 2.287 84 V HA -0.298 3.814 4.120 -0.014 0.000 0.248 84 V C 2.266 178.489 176.094 0.216 0.000 1.053 84 V CA 1.898 64.294 62.300 0.159 0.000 1.027 84 V CB -1.116 30.808 31.823 0.169 0.000 0.646 84 V HN 0.464 nan 8.190 nan 0.000 0.447 85 S N -0.037 115.884 115.700 0.370 0.000 2.359 85 S HA -0.277 4.185 4.470 -0.014 0.000 0.222 85 S C 2.246 176.949 174.600 0.173 0.000 1.038 85 S CA 2.323 60.698 58.200 0.291 0.000 1.051 85 S CB -0.523 62.841 63.200 0.273 0.000 0.944 85 S HN 0.605 nan 8.310 nan 0.000 0.433 86 S N 1.329 117.110 115.700 0.135 0.000 2.380 86 S HA -0.150 4.312 4.470 -0.014 0.000 0.229 86 S C 1.994 176.634 174.600 0.067 0.000 1.043 86 S CA 1.549 59.801 58.200 0.086 0.000 1.038 86 S CB -0.429 62.809 63.200 0.064 0.000 0.872 86 S HN 0.551 nan 8.310 nan 0.000 0.456 87 R N 0.244 120.780 120.500 0.059 0.000 2.073 87 R HA 0.091 4.422 4.340 -0.014 0.000 0.229 87 R C 2.265 178.578 176.300 0.023 0.000 1.120 87 R CA 1.182 57.301 56.100 0.032 0.000 0.967 87 R CB -0.476 29.836 30.300 0.020 0.000 0.862 87 R HN 0.418 nan 8.270 nan 0.000 0.436 88 I N 0.726 121.300 120.570 0.007 0.000 2.179 88 I HA -0.293 3.869 4.170 -0.014 0.000 0.242 88 I C 2.348 178.504 176.117 0.065 0.000 1.088 88 I CA 1.120 62.400 61.300 -0.033 0.000 1.357 88 I CB -0.297 37.545 38.000 -0.263 0.000 1.051 88 I HN 0.081 nan 8.210 nan 0.000 0.409 89 M N 0.571 120.240 119.600 0.116 0.000 2.106 89 M HA -0.218 4.253 4.480 -0.014 0.000 0.259 89 M C 2.028 178.376 176.300 0.080 0.000 1.068 89 M CA 1.766 57.131 55.300 0.109 0.000 1.100 89 M CB -1.737 30.917 32.600 0.090 0.000 1.351 89 M HN 0.309 nan 8.290 nan 0.000 0.404 90 N N 0.788 119.524 118.700 0.060 0.000 2.149 90 N HA -0.085 4.647 4.740 -0.014 0.000 0.188 90 N C 1.939 177.480 175.510 0.050 0.000 1.019 90 N CA 1.136 54.213 53.050 0.045 0.000 0.857 90 N CB -0.533 37.971 38.487 0.029 0.000 0.997 90 N HN 0.407 nan 8.380 nan 0.000 0.426 91 L N 0.658 121.917 121.223 0.060 0.000 2.079 91 L HA -0.118 4.214 4.340 -0.014 0.000 0.210 91 L C 2.171 179.152 176.870 0.185 0.000 1.081 91 L CA 0.811 55.705 54.840 0.090 0.000 0.752 91 L CB -0.469 41.635 42.059 0.076 0.000 0.896 91 L HN 0.123 nan 8.230 nan 0.000 0.433 92 L N -0.663 120.666 121.223 0.178 0.000 2.141 92 L HA -0.148 4.184 4.340 -0.014 0.000 0.209 92 L C 2.663 179.681 176.870 0.247 0.000 1.094 92 L CA 0.985 55.973 54.840 0.245 0.000 0.763 92 L CB -0.513 41.627 42.059 0.135 0.000 0.908 92 L HN 0.214 nan 8.230 nan 0.000 0.437 93 R N 0.069 120.646 120.500 0.128 0.000 2.241 93 R HA -0.112 4.220 4.340 -0.014 0.000 0.224 93 R C 1.626 177.933 176.300 0.012 0.000 1.101 93 R CA 0.603 56.747 56.100 0.074 0.000 0.995 93 R CB -0.207 30.118 30.300 0.043 0.000 0.870 93 R HN 0.342 nan 8.270 nan 0.000 0.463 94 E N -0.098 120.060 120.200 -0.071 0.000 2.515 94 E HA -0.147 4.194 4.350 -0.014 0.000 0.201 94 E C 0.581 176.885 176.600 -0.493 0.000 1.071 94 E CA 1.060 57.269 56.400 -0.320 0.000 0.880 94 E CB 0.021 29.426 29.700 -0.492 0.000 0.828 94 E HN 0.545 nan 8.360 nan 0.000 0.540 95 Y N -1.172 119.139 120.300 0.018 0.000 2.430 95 Y HA 0.281 4.824 4.550 -0.012 0.000 0.254 95 Y C 0.768 176.686 175.900 0.029 0.000 1.088 95 Y CA -0.178 57.935 58.100 0.022 0.000 1.267 95 Y CB 1.160 39.632 38.460 0.020 0.000 1.204 95 Y HN -0.219 nan 8.280 nan 0.000 0.515 96 S N -0.585 115.203 115.700 0.146 0.000 2.563 96 S HA 0.249 4.711 4.470 -0.014 0.000 0.279 96 S C -0.064 174.580 174.600 0.074 0.000 1.155 96 S CA -0.519 57.744 58.200 0.105 0.000 0.928 96 S CB 1.052 64.326 63.200 0.123 0.000 1.107 96 S HN 0.087 nan 8.310 nan 0.000 0.462 97 E N 2.395 122.627 120.200 0.054 0.000 2.153 97 E HA 0.031 4.372 4.350 -0.014 0.000 0.194 97 E C -0.092 176.539 176.600 0.052 0.000 0.988 97 E CA 1.200 57.626 56.400 0.043 0.000 0.811 97 E CB 0.127 29.845 29.700 0.031 0.000 0.746 97 E HN 0.490 nan 8.360 nan 0.000 0.466 98 K N 0.683 121.121 120.400 0.062 0.000 2.231 98 K HA 0.346 4.658 4.320 -0.014 0.000 0.275 98 K C -0.519 176.135 176.600 0.090 0.000 1.105 98 K CA -0.124 56.204 56.287 0.068 0.000 0.931 98 K CB 0.914 33.453 32.500 0.065 0.000 1.296 98 K HN 0.041 nan 8.250 nan 0.000 0.446 99 I N 1.475 122.100 120.570 0.091 0.000 2.534 99 I HA 0.171 4.332 4.170 -0.014 0.000 0.288 99 I C -1.323 174.863 176.117 0.115 0.000 1.077 99 I CA -0.560 60.806 61.300 0.110 0.000 1.051 99 I CB 1.732 39.789 38.000 0.095 0.000 1.234 99 I HN 0.548 nan 8.210 nan 0.000 0.425 100 E N 7.794 128.091 120.200 0.162 0.000 2.101 100 E HA 0.335 4.676 4.350 -0.014 0.000 0.260 100 E C -1.264 175.443 176.600 0.178 0.000 0.897 100 E CA -0.839 55.666 56.400 0.176 0.000 0.744 100 E CB 0.961 30.792 29.700 0.218 0.000 1.140 100 E HN 0.509 nan 8.360 nan 0.000 0.419 101 I N 4.598 125.231 120.570 0.106 0.000 2.421 101 I HA 0.060 4.221 4.170 -0.014 0.000 0.291 101 I C 1.047 177.212 176.117 0.079 0.000 1.089 101 I CA 0.423 61.759 61.300 0.059 0.000 1.354 101 I CB 1.077 39.098 38.000 0.036 0.000 1.413 101 I HN 0.684 nan 8.210 nan 0.000 0.513 102 A N 4.452 127.319 122.820 0.078 0.000 1.943 102 A HA 0.240 4.552 4.320 -0.014 0.000 0.213 102 A C 1.099 178.714 177.584 0.052 0.000 1.181 102 A CA 1.318 53.430 52.037 0.124 0.000 0.653 102 A CB -0.095 19.029 19.000 0.208 0.000 0.833 102 A HN 0.707 nan 8.150 nan 0.000 0.451 103 S N -2.746 112.943 115.700 -0.019 0.000 2.815 103 S HA 0.358 4.819 4.470 -0.014 0.000 0.296 103 S C 0.556 175.117 174.600 -0.065 0.000 1.224 103 S CA 0.134 58.320 58.200 -0.022 0.000 0.938 103 S CB -0.075 63.110 63.200 -0.025 0.000 1.285 103 S HN 0.297 nan 8.310 nan 0.000 0.549 104 I N 1.447 122.004 120.570 -0.023 0.000 2.756 104 I HA -0.037 4.124 4.170 -0.014 0.000 0.262 104 I C 0.443 176.416 176.117 -0.241 0.000 1.225 104 I CA 1.970 63.274 61.300 0.007 0.000 1.472 104 I CB -0.177 37.957 38.000 0.223 0.000 1.094 104 I HN 0.780 nan 8.210 nan 0.000 0.454 105 D N -0.919 119.200 120.400 -0.469 0.000 2.740 105 D HA 0.148 4.780 4.640 -0.014 0.000 0.305 105 D C -0.300 175.195 176.300 -1.343 0.000 1.583 105 D CA -0.272 53.051 54.000 -1.128 0.000 0.790 105 D CB -0.224 40.052 40.800 -0.874 0.000 1.187 105 D HN 0.276 nan 8.370 nan 0.000 0.447 106 E N -0.071 119.639 120.200 -0.815 0.000 2.340 106 E HA 0.795 5.136 4.350 -0.014 0.000 0.273 106 E C -1.359 174.948 176.600 -0.488 0.000 0.891 106 E CA -1.273 54.706 56.400 -0.701 0.000 0.757 106 E CB 2.507 32.036 29.700 -0.285 0.000 1.231 106 E HN 0.220 nan 8.360 nan 0.000 0.439 107 A N 2.039 124.535 122.820 -0.540 0.000 2.517 107 A HA 0.592 4.904 4.320 -0.014 0.000 0.297 107 A C -1.949 175.501 177.584 -0.223 0.000 1.050 107 A CA -0.623 51.270 52.037 -0.241 0.000 0.694 107 A CB 0.684 19.599 19.000 -0.142 0.000 1.277 107 A HN 0.535 nan 8.150 nan 0.000 0.400 108 Y N 0.874 121.266 120.300 0.154 0.000 2.342 108 Y HA 0.640 5.181 4.550 -0.015 0.000 0.334 108 Y C -0.201 175.771 175.900 0.120 0.000 1.067 108 Y CA -0.538 57.687 58.100 0.209 0.000 1.128 108 Y CB 1.690 40.272 38.460 0.203 0.000 1.200 108 Y HN 0.510 nan 8.280 nan 0.000 0.464 109 L N 3.453 124.832 121.223 0.260 0.000 2.349 109 L HA 0.292 4.623 4.340 -0.014 0.000 0.278 109 L C -0.630 176.346 176.870 0.178 0.000 0.996 109 L CA -0.533 54.414 54.840 0.179 0.000 0.825 109 L CB 1.494 43.628 42.059 0.126 0.000 1.243 109 L HN 0.562 nan 8.230 nan 0.000 0.412 110 D N 4.257 124.745 120.400 0.147 0.000 2.393 110 D HA 0.188 4.820 4.640 -0.014 0.000 0.232 110 D C 0.809 177.173 176.300 0.106 0.000 1.192 110 D CA -0.072 54.002 54.000 0.122 0.000 0.882 110 D CB 0.767 41.623 40.800 0.094 0.000 1.038 110 D HN 0.549 nan 8.370 nan 0.000 0.499 111 I N 0.325 120.962 120.570 0.112 0.000 3.904 111 I HA 0.094 4.255 4.170 -0.014 0.000 0.333 111 I C 1.322 177.486 176.117 0.079 0.000 1.361 111 I CA -0.468 60.893 61.300 0.101 0.000 1.116 111 I CB 0.247 38.314 38.000 0.111 0.000 1.028 111 I HN -0.040 nan 8.210 nan 0.000 0.398 112 S N 1.996 117.737 115.700 0.068 0.000 2.407 112 S HA -0.190 4.271 4.470 -0.014 0.000 0.235 112 S C 1.146 175.764 174.600 0.030 0.000 1.036 112 S CA 2.073 60.297 58.200 0.041 0.000 1.013 112 S CB -0.332 62.889 63.200 0.035 0.000 0.820 112 S HN 0.607 nan 8.310 nan 0.000 0.476 113 D N -0.033 120.390 120.400 0.037 0.000 2.339 113 D HA 0.111 4.743 4.640 -0.014 0.000 0.217 113 D C 1.451 177.773 176.300 0.036 0.000 1.050 113 D CA 0.337 54.355 54.000 0.030 0.000 0.856 113 D CB 0.147 40.964 40.800 0.028 0.000 0.922 113 D HN 0.204 nan 8.370 nan 0.000 0.518 114 K N 0.218 120.648 120.400 0.050 0.000 2.348 114 K HA 0.153 4.465 4.320 -0.014 0.000 0.194 114 K C 0.710 177.346 176.600 0.060 0.000 1.052 114 K CA 0.253 56.577 56.287 0.061 0.000 1.004 114 K CB 1.567 34.119 32.500 0.086 0.000 0.873 114 K HN 0.128 nan 8.250 nan 0.000 0.523 115 V N -2.649 117.296 119.914 0.052 0.000 3.087 115 V HA 0.451 4.563 4.120 -0.014 0.000 0.306 115 V C 0.776 176.883 176.094 0.022 0.000 1.187 115 V CA -1.077 61.251 62.300 0.047 0.000 0.999 115 V CB 2.466 34.331 31.823 0.069 0.000 1.049 115 V HN -0.150 nan 8.190 nan 0.000 0.431 116 R N 0.759 121.267 120.500 0.013 0.000 2.055 116 R HA 0.155 4.486 4.340 -0.014 0.000 0.226 116 R C 0.480 176.752 176.300 -0.048 0.000 1.135 116 R CA 1.924 58.016 56.100 -0.012 0.000 0.959 116 R CB 0.095 30.392 30.300 -0.006 0.000 0.854 116 R HN 1.030 nan 8.270 nan 0.000 0.431 117 D N -3.099 117.279 120.400 -0.037 0.000 2.744 117 D HA -0.012 4.620 4.640 -0.014 0.000 0.304 117 D C 0.210 176.509 176.300 -0.003 0.000 1.179 117 D CA -0.617 53.325 54.000 -0.098 0.000 1.024 117 D CB 0.035 40.797 40.800 -0.063 0.000 1.453 117 D HN -0.186 nan 8.370 nan 0.000 0.529 118 Y N 0.184 120.510 120.300 0.043 0.000 2.352 118 Y HA 0.022 4.566 4.550 -0.010 0.000 0.292 118 Y C 2.711 178.664 175.900 0.087 0.000 1.136 118 Y CA 1.039 59.177 58.100 0.063 0.000 1.227 118 Y CB -0.471 38.018 38.460 0.049 0.000 0.991 118 Y HN 0.403 nan 8.280 nan 0.000 0.545 119 R N 0.747 121.370 120.500 0.205 0.000 2.080 119 R HA -0.206 4.126 4.340 -0.014 0.000 0.236 119 R C 1.952 178.358 176.300 0.177 0.000 1.137 119 R CA 2.169 58.355 56.100 0.144 0.000 0.943 119 R CB -0.168 30.177 30.300 0.076 0.000 0.846 119 R HN 0.405 nan 8.270 nan 0.000 0.431 120 E N -0.209 120.073 120.200 0.136 0.000 2.077 120 E HA -0.185 4.156 4.350 -0.014 0.000 0.193 120 E C 1.992 178.673 176.600 0.136 0.000 0.989 120 E CA 1.058 57.528 56.400 0.117 0.000 0.800 120 E CB -0.136 29.612 29.700 0.080 0.000 0.746 120 E HN 0.480 nan 8.360 nan 0.000 0.452 121 A N 1.135 124.057 122.820 0.169 0.000 1.883 121 A HA -0.238 4.073 4.320 -0.014 0.000 0.217 121 A C 2.055 179.727 177.584 0.146 0.000 1.186 121 A CA 1.506 53.644 52.037 0.168 0.000 0.624 121 A CB -0.944 18.207 19.000 0.251 0.000 0.822 121 A HN 0.389 nan 8.150 nan 0.000 0.444 122 Y N 1.473 121.820 120.300 0.077 0.000 2.114 122 Y HA -0.296 4.244 4.550 -0.016 0.000 0.282 122 Y C 2.312 178.224 175.900 0.021 0.000 1.165 122 Y CA 2.341 60.463 58.100 0.038 0.000 1.148 122 Y CB -0.217 38.265 38.460 0.036 0.000 0.972 122 Y HN 0.349 nan 8.280 nan 0.000 0.504 123 N N 0.237 119.050 118.700 0.188 0.000 2.166 123 N HA -0.180 4.552 4.740 -0.014 0.000 0.186 123 N C 1.824 177.332 175.510 -0.005 0.000 1.019 123 N CA 1.444 54.549 53.050 0.092 0.000 0.856 123 N CB -0.657 37.903 38.487 0.121 0.000 0.993 123 N HN 0.406 nan 8.380 nan 0.000 0.426 124 L N 1.054 122.280 121.223 0.004 0.000 2.093 124 L HA 0.053 4.385 4.340 -0.014 0.000 0.208 124 L C 2.087 178.865 176.870 -0.153 0.000 1.085 124 L CA 1.603 56.421 54.840 -0.036 0.000 0.755 124 L CB -1.091 40.977 42.059 0.014 0.000 0.904 124 L HN 0.120 nan 8.230 nan 0.000 0.435 125 G N -0.284 108.418 108.800 -0.164 0.000 2.459 125 G HA2 -0.284 3.668 3.960 -0.014 0.000 0.217 125 G HA3 -0.284 3.668 3.960 -0.014 0.000 0.217 125 G C 1.657 176.396 174.900 -0.269 0.000 1.183 125 G CA 1.159 46.118 45.100 -0.235 0.000 0.776 125 G HN 0.418 nan 8.290 nan 0.000 0.552 126 L N 0.068 121.111 121.223 -0.301 0.000 2.042 126 L HA -0.124 4.208 4.340 -0.014 0.000 0.210 126 L C 2.849 179.630 176.870 -0.148 0.000 1.076 126 L CA 1.724 56.427 54.840 -0.228 0.000 0.749 126 L CB -0.309 41.638 42.059 -0.187 0.000 0.893 126 L HN 0.399 nan 8.230 nan 0.000 0.432 127 E N 0.475 120.599 120.200 -0.127 0.000 2.077 127 E HA -0.239 4.103 4.350 -0.014 0.000 0.193 127 E C 2.317 178.831 176.600 -0.144 0.000 0.989 127 E CA 1.238 57.590 56.400 -0.080 0.000 0.800 127 E CB -0.032 29.660 29.700 -0.013 0.000 0.746 127 E HN 0.478 nan 8.360 nan 0.000 0.452 128 I N 0.792 121.170 120.570 -0.319 0.000 2.226 128 I HA -0.283 3.879 4.170 -0.014 0.000 0.245 128 I C 2.448 178.439 176.117 -0.210 0.000 1.100 128 I CA 1.195 62.242 61.300 -0.423 0.000 1.374 128 I CB -0.140 37.520 38.000 -0.567 0.000 1.057 128 I HN 0.067 nan 8.210 nan 0.000 0.413 129 K N 0.539 120.832 120.400 -0.179 0.000 2.057 129 K HA -0.168 4.144 4.320 -0.014 0.000 0.207 129 K C 1.858 178.400 176.600 -0.096 0.000 1.049 129 K CA 1.602 57.810 56.287 -0.131 0.000 0.931 129 K CB -0.198 32.224 32.500 -0.130 0.000 0.714 129 K HN 0.279 nan 8.250 nan 0.000 0.440 130 N N 1.087 119.739 118.700 -0.080 0.000 2.142 130 N HA -0.163 4.569 4.740 -0.014 0.000 0.186 130 N C 1.561 177.053 175.510 -0.030 0.000 1.023 130 N CA 1.120 54.142 53.050 -0.046 0.000 0.852 130 N CB -0.216 38.253 38.487 -0.030 0.000 0.998 130 N HN 0.010 nan 8.380 nan 0.000 0.424 131 K N 1.237 121.628 120.400 -0.015 0.000 2.103 131 K HA 0.057 4.368 4.320 -0.014 0.000 0.207 131 K C 1.677 178.273 176.600 -0.007 0.000 1.048 131 K CA 0.971 57.273 56.287 0.025 0.000 0.930 131 K CB -0.399 32.173 32.500 0.120 0.000 0.716 131 K HN 0.221 nan 8.250 nan 0.000 0.444 132 I N -0.094 120.447 120.570 -0.049 0.000 2.406 132 I HA -0.164 3.997 4.170 -0.014 0.000 0.249 132 I C 1.986 178.051 176.117 -0.087 0.000 1.122 132 I CA 0.443 61.691 61.300 -0.088 0.000 1.431 132 I CB -0.160 37.750 38.000 -0.149 0.000 1.087 132 I HN 0.107 nan 8.210 nan 0.000 0.424 133 L N 0.753 121.931 121.223 -0.074 0.000 2.201 133 L HA -0.159 4.173 4.340 -0.014 0.000 0.212 133 L C 2.339 179.185 176.870 -0.040 0.000 1.105 133 L CA 1.745 56.549 54.840 -0.060 0.000 0.775 133 L CB -0.548 41.480 42.059 -0.051 0.000 0.913 133 L HN 0.218 nan 8.230 nan 0.000 0.440 134 E N -0.891 119.291 120.200 -0.031 0.000 2.046 134 E HA -0.183 4.158 4.350 -0.014 0.000 0.190 134 E C 1.689 178.278 176.600 -0.018 0.000 0.982 134 E CA 0.908 57.298 56.400 -0.018 0.000 0.800 134 E CB 0.199 29.895 29.700 -0.006 0.000 0.756 134 E HN 0.346 nan 8.360 nan 0.000 0.449 135 K N -0.083 120.304 120.400 -0.022 0.000 2.202 135 K HA 0.031 4.342 4.320 -0.014 0.000 0.201 135 K C 1.471 178.055 176.600 -0.028 0.000 1.051 135 K CA 0.717 56.993 56.287 -0.019 0.000 0.977 135 K CB 0.377 32.869 32.500 -0.013 0.000 0.792 135 K HN 0.078 nan 8.250 nan 0.000 0.469 136 E N 0.319 120.492 120.200 -0.045 0.000 2.601 136 E HA 0.082 4.424 4.350 -0.014 0.000 0.219 136 E C -0.266 176.300 176.600 -0.057 0.000 0.964 136 E CA -0.090 56.279 56.400 -0.052 0.000 1.050 136 E CB 0.797 30.452 29.700 -0.075 0.000 1.068 136 E HN 0.040 nan 8.360 nan 0.000 0.496 137 K N 0.757 121.125 120.400 -0.054 0.000 3.048 137 K HA -0.185 4.126 4.320 -0.014 0.000 0.274 137 K C 0.167 176.729 176.600 -0.063 0.000 1.098 137 K CA 0.632 56.891 56.287 -0.048 0.000 0.807 137 K CB -1.402 31.080 32.500 -0.029 0.000 1.217 137 K HN 0.173 nan 8.250 nan 0.000 0.477 138 I N 1.987 122.498 120.570 -0.098 0.000 2.365 138 I HA 0.063 4.225 4.170 -0.014 0.000 0.291 138 I C 1.367 177.404 176.117 -0.134 0.000 1.004 138 I CA -0.087 61.136 61.300 -0.129 0.000 1.311 138 I CB 1.119 39.011 38.000 -0.180 0.000 1.401 138 I HN 0.087 nan 8.210 nan 0.000 0.491 139 T N 4.653 119.137 114.554 -0.117 0.000 2.882 139 T HA 0.679 5.021 4.350 -0.014 0.000 0.287 139 T C 0.032 174.678 174.700 -0.090 0.000 0.992 139 T CA -0.591 61.454 62.100 -0.091 0.000 1.076 139 T CB 1.657 70.494 68.868 -0.051 0.000 0.961 139 T HN 0.493 nan 8.240 nan 0.000 0.490 140 V N -0.364 119.514 119.914 -0.060 0.000 3.119 140 V HA 0.948 5.060 4.120 -0.014 0.000 0.311 140 V C -0.670 175.412 176.094 -0.020 0.000 1.259 140 V CA -1.005 61.296 62.300 0.001 0.000 1.067 140 V CB 1.770 33.618 31.823 0.043 0.000 1.123 140 V HN 1.039 nan 8.190 nan 0.000 0.463 141 T N 0.619 115.156 114.554 -0.027 0.000 2.921 141 T HA 0.656 4.998 4.350 -0.014 0.000 0.297 141 T C -0.947 173.702 174.700 -0.086 0.000 1.013 141 T CA -0.340 61.735 62.100 -0.042 0.000 0.990 141 T CB 1.545 70.415 68.868 0.003 0.000 1.023 141 T HN 0.748 nan 8.240 nan 0.000 0.447 142 V N 2.610 122.480 119.914 -0.074 0.000 2.398 142 V HA 0.758 4.870 4.120 -0.014 0.000 0.286 142 V C 0.628 176.726 176.094 0.007 0.000 1.026 142 V CA -0.486 61.767 62.300 -0.079 0.000 0.868 142 V CB 1.629 33.381 31.823 -0.119 0.000 0.982 142 V HN 1.054 nan 8.190 nan 0.000 0.443 143 G N 4.765 113.625 108.800 0.100 0.000 2.415 143 G HA2 0.759 4.710 3.960 -0.014 0.000 0.327 143 G HA3 0.759 4.710 3.960 -0.014 0.000 0.327 143 G C -1.127 173.864 174.900 0.152 0.000 1.182 143 G CA -0.460 44.736 45.100 0.160 0.000 0.924 143 G HN 0.593 nan 8.290 nan 0.000 0.470 144 I N 1.412 122.034 120.570 0.085 0.000 2.466 144 I HA 0.571 4.732 4.170 -0.014 0.000 0.289 144 I C 0.118 176.221 176.117 -0.023 0.000 1.026 144 I CA -0.170 61.167 61.300 0.061 0.000 1.078 144 I CB 2.234 40.253 38.000 0.031 0.000 1.249 144 I HN 0.577 nan 8.210 nan 0.000 0.429 145 S N 3.360 119.111 115.700 0.084 0.000 2.873 145 S HA 0.323 4.785 4.470 -0.014 0.000 0.303 145 S C 0.329 175.095 174.600 0.277 0.000 1.222 145 S CA -0.645 57.602 58.200 0.078 0.000 0.923 145 S CB 1.193 64.465 63.200 0.120 0.000 1.286 145 S HN 0.699 nan 8.310 nan 0.000 0.571 146 K N 0.382 120.943 120.400 0.268 0.000 2.365 146 K HA 0.097 4.409 4.320 -0.014 0.000 0.197 146 K C 0.254 176.985 176.600 0.218 0.000 1.042 146 K CA 0.871 57.310 56.287 0.253 0.000 0.987 146 K CB -0.356 32.257 32.500 0.187 0.000 0.779 146 K HN 0.486 nan 8.250 nan 0.000 0.484 147 N N -0.628 118.226 118.700 0.257 0.000 3.157 147 N HA 0.157 4.888 4.740 -0.014 0.000 0.291 147 N C -0.121 175.510 175.510 0.200 0.000 1.515 147 N CA -1.011 52.191 53.050 0.252 0.000 0.807 147 N CB 1.034 39.750 38.487 0.381 0.000 1.672 147 N HN -0.259 nan 8.380 nan 0.000 0.592 148 K N -0.537 119.941 120.400 0.129 0.000 2.025 148 K HA -0.022 4.289 4.320 -0.014 0.000 0.207 148 K C 1.484 178.032 176.600 -0.086 0.000 1.049 148 K CA 1.477 57.707 56.287 -0.095 0.000 0.933 148 K CB -0.414 31.778 32.500 -0.513 0.000 0.714 148 K HN 0.304 nan 8.250 nan 0.000 0.438 149 V N 0.833 120.607 119.914 -0.234 0.000 2.261 149 V HA -0.224 3.888 4.120 -0.014 0.000 0.246 149 V C 2.000 177.888 176.094 -0.343 0.000 1.047 149 V CA 1.755 63.799 62.300 -0.426 0.000 1.015 149 V CB -0.496 30.828 31.823 -0.832 0.000 0.642 149 V HN 0.156 nan 8.190 nan 0.000 0.446 150 F N 0.503 120.382 119.950 -0.118 0.000 2.407 150 F HA 0.031 4.550 4.527 -0.014 0.000 0.299 150 F C 2.277 178.057 175.800 -0.033 0.000 1.097 150 F CA 0.842 58.800 58.000 -0.069 0.000 1.422 150 F CB -0.838 38.136 39.000 -0.042 0.000 1.067 150 F HN 0.073 nan 8.300 nan 0.000 0.539 151 A N -0.054 122.860 122.820 0.157 0.000 1.873 151 A HA -0.210 4.101 4.320 -0.014 0.000 0.215 151 A C 2.314 179.916 177.584 0.029 0.000 1.186 151 A CA 1.695 53.825 52.037 0.155 0.000 0.616 151 A CB -0.634 18.529 19.000 0.271 0.000 0.823 151 A HN 0.299 nan 8.150 nan 0.000 0.442 152 K N -0.289 119.961 120.400 -0.249 0.000 2.026 152 K HA -0.088 4.224 4.320 -0.014 0.000 0.208 152 K C 1.834 178.335 176.600 -0.166 0.000 1.048 152 K CA 1.595 57.538 56.287 -0.573 0.000 0.929 152 K CB -0.320 31.759 32.500 -0.702 0.000 0.713 152 K HN 0.511 nan 8.250 nan 0.000 0.439 153 I N 0.986 121.492 120.570 -0.107 0.000 2.286 153 I HA -0.267 3.894 4.170 -0.014 0.000 0.248 153 I C 2.444 178.589 176.117 0.046 0.000 1.115 153 I CA 1.083 62.364 61.300 -0.030 0.000 1.392 153 I CB -0.370 37.615 38.000 -0.025 0.000 1.065 153 I HN 0.253 nan 8.210 nan 0.000 0.418 154 A N 0.811 123.678 122.820 0.079 0.000 1.908 154 A HA -0.179 4.132 4.320 -0.014 0.000 0.218 154 A C 2.534 180.173 177.584 0.093 0.000 1.181 154 A CA 1.962 54.050 52.037 0.085 0.000 0.627 154 A CB -0.744 18.306 19.000 0.083 0.000 0.818 154 A HN 0.440 nan 8.150 nan 0.000 0.445 155 A N -0.316 122.586 122.820 0.137 0.000 1.968 155 A HA -0.090 4.221 4.320 -0.014 0.000 0.217 155 A C 1.721 179.379 177.584 0.123 0.000 1.169 155 A CA 1.696 53.833 52.037 0.168 0.000 0.638 155 A CB -0.501 18.709 19.000 0.349 0.000 0.812 155 A HN 0.429 nan 8.150 nan 0.000 0.446 156 D N -0.045 120.414 120.400 0.097 0.000 2.123 156 D HA -0.157 4.475 4.640 -0.014 0.000 0.196 156 D C 1.916 178.254 176.300 0.063 0.000 0.992 156 D CA 1.442 55.484 54.000 0.070 0.000 0.833 156 D CB -0.349 40.471 40.800 0.034 0.000 0.954 156 D HN 0.490 nan 8.370 nan 0.000 0.455 157 M N -0.278 119.356 119.600 0.057 0.000 2.374 157 M HA -0.007 4.464 4.480 -0.014 0.000 0.264 157 M C 1.777 178.107 176.300 0.050 0.000 1.067 157 M CA 0.938 56.268 55.300 0.049 0.000 1.103 157 M CB 0.170 32.798 32.600 0.045 0.000 1.402 157 M HN -0.030 nan 8.290 nan 0.000 0.444 158 A N -0.769 122.085 122.820 0.058 0.000 2.252 158 A HA 0.082 4.393 4.320 -0.014 0.000 0.213 158 A C 1.862 179.476 177.584 0.050 0.000 1.188 158 A CA -0.023 52.044 52.037 0.050 0.000 0.863 158 A CB -0.041 18.988 19.000 0.049 0.000 0.893 158 A HN 0.143 nan 8.150 nan 0.000 0.495 159 K N 0.499 120.943 120.400 0.073 0.000 2.008 159 K HA -0.172 4.140 4.320 -0.014 0.000 0.231 159 K C -1.573 175.068 176.600 0.068 0.000 1.031 159 K CA 1.790 58.135 56.287 0.097 0.000 0.995 159 K CB -1.924 30.665 32.500 0.149 0.000 0.747 159 K HN 0.350 nan 8.250 nan 0.000 0.447 160 P HA -0.001 nan 4.420 nan 0.000 0.267 160 P C -0.451 176.783 177.300 -0.110 0.000 1.328 160 P CA 0.003 63.016 63.100 -0.144 0.000 0.990 160 P CB -0.387 31.143 31.700 -0.283 0.000 1.168 161 N N 2.577 121.238 118.700 -0.064 0.000 2.513 161 N HA -0.173 4.559 4.740 -0.014 0.000 0.300 161 N C -0.437 175.052 175.510 -0.035 0.000 1.359 161 N CA 1.702 54.724 53.050 -0.045 0.000 0.673 161 N CB -0.916 37.540 38.487 -0.052 0.000 0.980 161 N HN 0.674 nan 8.380 nan 0.000 0.515 162 G N 1.678 110.463 108.800 -0.026 0.000 2.606 162 G HA2 0.700 4.652 3.960 -0.014 0.000 0.300 162 G HA3 0.700 4.652 3.960 -0.014 0.000 0.300 162 G C -1.263 173.618 174.900 -0.033 0.000 1.360 162 G CA -0.390 44.700 45.100 -0.017 0.000 0.783 162 G HN 0.772 nan 8.290 nan 0.000 0.484 163 I N -0.293 120.267 120.570 -0.017 0.000 2.610 163 I HA 0.753 4.914 4.170 -0.014 0.000 0.289 163 I C -1.658 174.502 176.117 0.072 0.000 1.163 163 I CA -0.873 60.403 61.300 -0.040 0.000 1.044 163 I CB 2.086 39.951 38.000 -0.226 0.000 1.251 163 I HN 0.529 nan 8.210 nan 0.000 0.424 164 K N 5.921 126.364 120.400 0.072 0.000 2.427 164 K HA 0.714 5.026 4.320 -0.014 0.000 0.252 164 K C -1.996 174.640 176.600 0.060 0.000 0.931 164 K CA -0.517 55.825 56.287 0.091 0.000 0.793 164 K CB 2.230 34.766 32.500 0.059 0.000 1.211 164 K HN 0.397 nan 8.250 nan 0.000 0.426 165 V N 5.382 125.313 119.914 0.029 0.000 2.483 165 V HA 0.498 4.609 4.120 -0.014 0.000 0.295 165 V C -0.196 175.794 176.094 -0.173 0.000 1.035 165 V CA -0.718 61.506 62.300 -0.125 0.000 0.896 165 V CB 1.470 33.198 31.823 -0.158 0.000 0.986 165 V HN 0.691 nan 8.190 nan 0.000 0.447 166 I N 5.090 125.505 120.570 -0.258 0.000 2.388 166 I HA 0.275 4.436 4.170 -0.014 0.000 0.281 166 I C 0.126 176.057 176.117 -0.309 0.000 1.046 166 I CA -0.657 60.516 61.300 -0.213 0.000 1.187 166 I CB 1.116 39.048 38.000 -0.114 0.000 1.351 166 I HN 0.730 nan 8.210 nan 0.000 0.472 167 D N 3.979 124.243 120.400 -0.226 0.000 2.372 167 D HA -0.062 4.569 4.640 -0.014 0.000 0.243 167 D C 0.549 176.852 176.300 0.004 0.000 1.297 167 D CA -0.105 53.875 54.000 -0.033 0.000 0.958 167 D CB 0.940 41.770 40.800 0.050 0.000 1.114 167 D HN 0.309 nan 8.370 nan 0.000 0.496 168 D N -0.696 119.758 120.400 0.089 0.000 2.178 168 D HA -0.129 4.503 4.640 -0.014 0.000 0.201 168 D C 1.742 178.010 176.300 -0.054 0.000 0.980 168 D CA 1.006 55.010 54.000 0.007 0.000 0.842 168 D CB 0.091 40.907 40.800 0.026 0.000 0.948 168 D HN 0.367 nan 8.370 nan 0.000 0.472 169 E N 0.452 120.629 120.200 -0.037 0.000 2.046 169 E HA -0.136 4.206 4.350 -0.014 0.000 0.190 169 E C 1.969 178.522 176.600 -0.078 0.000 0.982 169 E CA 0.537 56.908 56.400 -0.049 0.000 0.800 169 E CB -0.352 29.330 29.700 -0.028 0.000 0.756 169 E HN 0.476 nan 8.360 nan 0.000 0.449 170 E N 0.671 120.818 120.200 -0.089 0.000 2.150 170 E HA -0.111 4.230 4.350 -0.014 0.000 0.193 170 E C 2.062 178.561 176.600 -0.167 0.000 0.985 170 E CA 0.533 56.873 56.400 -0.100 0.000 0.814 170 E CB 0.229 29.877 29.700 -0.086 0.000 0.752 170 E HN -0.040 nan 8.360 nan 0.000 0.466 171 V N 1.499 121.241 119.914 -0.287 0.000 2.287 171 V HA -0.288 3.824 4.120 -0.014 0.000 0.248 171 V C 2.395 178.292 176.094 -0.328 0.000 1.053 171 V CA 1.741 63.701 62.300 -0.567 0.000 1.027 171 V CB -0.367 31.037 31.823 -0.699 0.000 0.646 171 V HN 0.217 nan 8.190 nan 0.000 0.447 172 K N -0.262 120.025 120.400 -0.189 0.000 2.057 172 K HA -0.174 4.137 4.320 -0.014 0.000 0.207 172 K C 2.223 178.788 176.600 -0.058 0.000 1.049 172 K CA 1.495 57.724 56.287 -0.097 0.000 0.931 172 K CB -0.536 31.923 32.500 -0.068 0.000 0.714 172 K HN 0.407 nan 8.250 nan 0.000 0.440 173 R N 1.021 121.487 120.500 -0.058 0.000 2.094 173 R HA -0.112 4.219 4.340 -0.014 0.000 0.239 173 R C 2.389 178.684 176.300 -0.008 0.000 1.137 173 R CA 1.430 57.513 56.100 -0.029 0.000 0.943 173 R CB -0.359 29.924 30.300 -0.029 0.000 0.850 173 R HN 0.103 nan 8.270 nan 0.000 0.433 174 L N 0.373 121.594 121.223 -0.004 0.000 2.201 174 L HA -0.134 4.197 4.340 -0.014 0.000 0.212 174 L C 2.480 179.408 176.870 0.096 0.000 1.105 174 L CA 0.781 55.658 54.840 0.062 0.000 0.775 174 L CB -0.255 41.884 42.059 0.134 0.000 0.913 174 L HN 0.296 nan 8.230 nan 0.000 0.440 175 I N -0.360 120.258 120.570 0.080 0.000 2.264 175 I HA -0.325 3.836 4.170 -0.014 0.000 0.248 175 I C 2.711 178.856 176.117 0.046 0.000 1.111 175 I CA 1.458 62.809 61.300 0.085 0.000 1.382 175 I CB -0.092 37.945 38.000 0.061 0.000 1.060 175 I HN 0.213 nan 8.210 nan 0.000 0.418 176 R N -0.225 120.291 120.500 0.027 0.000 2.100 176 R HA -0.022 4.310 4.340 -0.014 0.000 0.220 176 R C 1.890 178.202 176.300 0.020 0.000 1.091 176 R CA 0.942 57.053 56.100 0.018 0.000 0.986 176 R CB 0.037 30.342 30.300 0.008 0.000 0.888 176 R HN 0.405 nan 8.270 nan 0.000 0.444 177 E N 0.097 120.310 120.200 0.023 0.000 2.290 177 E HA 0.025 4.367 4.350 -0.014 0.000 0.197 177 E C -0.081 176.534 176.600 0.026 0.000 0.948 177 E CA -0.217 56.196 56.400 0.020 0.000 0.895 177 E CB 0.345 30.053 29.700 0.014 0.000 0.865 177 E HN -0.024 nan 8.360 nan 0.000 0.486 178 L N 2.609 123.856 121.223 0.039 0.000 2.410 178 L HA 0.081 4.412 4.340 -0.014 0.000 0.273 178 L C -0.330 176.555 176.870 0.024 0.000 1.152 178 L CA 0.104 54.967 54.840 0.039 0.000 0.855 178 L CB 0.672 42.770 42.059 0.065 0.000 1.129 178 L HN -0.180 nan 8.230 nan 0.000 0.463 179 D N 3.498 123.907 120.400 0.015 0.000 2.434 179 D HA -0.054 4.577 4.640 -0.014 0.000 0.252 179 D C 1.381 177.682 176.300 0.002 0.000 1.185 179 D CA 0.621 54.625 54.000 0.008 0.000 0.886 179 D CB 0.515 41.317 40.800 0.005 0.000 1.148 179 D HN 0.608 nan 8.370 nan 0.000 0.483 180 I N 3.529 124.101 120.570 0.003 0.000 2.423 180 I HA -0.271 3.891 4.170 -0.014 0.000 0.254 180 I C 1.893 178.008 176.117 -0.004 0.000 1.151 180 I CA 1.028 62.328 61.300 -0.001 0.000 1.421 180 I CB 0.148 38.153 38.000 0.008 0.000 1.079 180 I HN 0.571 nan 8.210 nan 0.000 0.431 181 A N -0.323 122.495 122.820 -0.004 0.000 2.019 181 A HA -0.206 4.105 4.320 -0.014 0.000 0.219 181 A C 1.594 179.169 177.584 -0.015 0.000 1.164 181 A CA 1.779 53.811 52.037 -0.008 0.000 0.644 181 A CB -0.412 18.584 19.000 -0.006 0.000 0.805 181 A HN 0.438 nan 8.150 nan 0.000 0.449 182 D N -0.415 119.975 120.400 -0.016 0.000 2.336 182 D HA 0.200 4.831 4.640 -0.014 0.000 0.228 182 D C -0.373 175.900 176.300 -0.045 0.000 1.120 182 D CA 0.163 54.149 54.000 -0.024 0.000 0.839 182 D CB 0.325 41.117 40.800 -0.014 0.000 0.932 182 D HN 0.110 nan 8.370 nan 0.000 0.509 183 V N 2.679 122.566 119.914 -0.046 0.000 2.385 183 V HA 0.173 4.285 4.120 -0.014 0.000 0.269 183 V C -2.024 174.042 176.094 -0.047 0.000 1.043 183 V CA -1.795 60.460 62.300 -0.076 0.000 0.906 183 V CB 1.264 33.048 31.823 -0.065 0.000 0.995 183 V HN -0.099 nan 8.190 nan 0.000 0.467 184 P HA 0.024 nan 4.420 nan 0.000 0.259 184 P C 1.020 178.288 177.300 -0.054 0.000 1.155 184 P CA 1.826 64.882 63.100 -0.073 0.000 0.759 184 P CB 0.237 31.870 31.700 -0.112 0.000 0.753 185 G N 2.828 111.566 108.800 -0.102 0.000 2.213 185 G HA2 -0.181 3.771 3.960 -0.014 0.000 0.226 185 G HA3 -0.181 3.771 3.960 -0.014 0.000 0.226 185 G C -0.003 174.821 174.900 -0.126 0.000 0.992 185 G CA -0.501 44.489 45.100 -0.183 0.000 0.632 185 G HN 0.487 nan 8.290 nan 0.000 0.511 186 I N 2.720 123.253 120.570 -0.060 0.000 2.307 186 I HA 0.550 4.712 4.170 -0.014 0.000 0.287 186 I C 1.164 177.259 176.117 -0.036 0.000 1.054 186 I CA -0.418 60.860 61.300 -0.037 0.000 1.218 186 I CB 0.163 38.161 38.000 -0.003 0.000 1.398 186 I HN 0.167 nan 8.210 nan 0.000 0.475 187 G N 4.436 113.212 108.800 -0.040 0.000 2.535 187 G HA2 0.241 4.192 3.960 -0.014 0.000 0.303 187 G HA3 0.241 4.192 3.960 -0.014 0.000 0.303 187 G C 0.616 175.501 174.900 -0.026 0.000 1.237 187 G CA -0.533 44.546 45.100 -0.034 0.000 0.986 187 G HN 0.617 nan 8.290 nan 0.000 0.494 188 N N -0.793 117.894 118.700 -0.023 0.000 2.205 188 N HA -0.145 4.586 4.740 -0.014 0.000 0.186 188 N C 2.126 177.626 175.510 -0.017 0.000 1.015 188 N CA 0.596 53.635 53.050 -0.018 0.000 0.862 188 N CB -0.046 38.431 38.487 -0.017 0.000 0.986 188 N HN 0.315 nan 8.380 nan 0.000 0.429 189 I N 1.065 121.624 120.570 -0.019 0.000 2.099 189 I HA -0.231 3.930 4.170 -0.014 0.000 0.239 189 I C 2.164 178.271 176.117 -0.017 0.000 1.066 189 I CA 1.602 62.891 61.300 -0.018 0.000 1.324 189 I CB -1.679 36.308 38.000 -0.021 0.000 1.037 189 I HN 0.171 nan 8.210 nan 0.000 0.401 190 T N 1.540 116.083 114.554 -0.019 0.000 2.746 190 T HA -0.124 4.217 4.350 -0.014 0.000 0.267 190 T C 2.077 176.772 174.700 -0.009 0.000 1.039 190 T CA 1.614 63.705 62.100 -0.015 0.000 1.142 190 T CB -0.457 68.400 68.868 -0.018 0.000 0.866 190 T HN 0.455 nan 8.240 nan 0.000 0.444 191 A N 1.776 124.591 122.820 -0.010 0.000 1.883 191 A HA -0.190 4.122 4.320 -0.014 0.000 0.217 191 A C 2.336 179.917 177.584 -0.006 0.000 1.186 191 A CA 1.561 53.594 52.037 -0.006 0.000 0.624 191 A CB -0.593 18.402 19.000 -0.008 0.000 0.822 191 A HN 0.343 nan 8.150 nan 0.000 0.444 192 E N 0.100 120.295 120.200 -0.008 0.000 2.049 192 E HA -0.224 4.117 4.350 -0.014 0.000 0.198 192 E C 2.056 178.652 176.600 -0.007 0.000 1.007 192 E CA 1.701 58.097 56.400 -0.008 0.000 0.809 192 E CB -0.288 29.407 29.700 -0.009 0.000 0.749 192 E HN 0.676 nan 8.360 nan 0.000 0.450 193 K N 0.145 120.541 120.400 -0.008 0.000 2.063 193 K HA -0.124 4.188 4.320 -0.014 0.000 0.208 193 K C 2.415 179.013 176.600 -0.005 0.000 1.048 193 K CA 1.049 57.331 56.287 -0.008 0.000 0.928 193 K CB -0.185 32.308 32.500 -0.011 0.000 0.713 193 K HN 0.101 nan 8.250 nan 0.000 0.442 194 L N 0.872 122.094 121.223 -0.002 0.000 2.044 194 L HA -0.143 4.188 4.340 -0.014 0.000 0.205 194 L C 2.572 179.444 176.870 0.003 0.000 1.075 194 L CA 1.190 56.032 54.840 0.003 0.000 0.747 194 L CB -0.296 41.768 42.059 0.008 0.000 0.903 194 L HN 0.110 nan 8.230 nan 0.000 0.435 195 K N 0.575 120.976 120.400 0.001 0.000 2.097 195 K HA -0.225 4.087 4.320 -0.014 0.000 0.206 195 K C 2.104 178.704 176.600 -0.000 0.000 1.049 195 K CA 1.272 57.560 56.287 0.001 0.000 0.933 195 K CB 0.064 32.564 32.500 -0.000 0.000 0.717 195 K HN 0.051 nan 8.250 nan 0.000 0.442 196 K N 0.441 120.839 120.400 -0.002 0.000 2.442 196 K HA -0.034 4.277 4.320 -0.014 0.000 0.198 196 K C 1.411 178.010 176.600 -0.003 0.000 1.042 196 K CA 0.537 56.822 56.287 -0.003 0.000 0.958 196 K CB 0.200 32.697 32.500 -0.005 0.000 0.766 196 K HN 0.135 nan 8.250 nan 0.000 0.474 197 L N -0.844 120.379 121.223 -0.001 0.000 2.664 197 L HA 0.226 4.558 4.340 -0.014 0.000 0.233 197 L C 0.356 177.228 176.870 0.003 0.000 1.113 197 L CA 0.173 55.013 54.840 0.000 0.000 0.896 197 L CB 0.825 42.884 42.059 0.000 0.000 1.163 197 L HN 0.349 nan 8.230 nan 0.000 0.497 198 G N 1.910 110.713 108.800 0.004 0.000 2.470 198 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.286 198 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.286 198 G C -0.350 174.555 174.900 0.008 0.000 1.115 198 G CA -0.185 44.918 45.100 0.005 0.000 1.122 198 G HN 0.272 nan 8.290 nan 0.000 0.522 199 I N -0.313 120.262 120.570 0.008 0.000 2.497 199 I HA 0.284 4.446 4.170 -0.014 0.000 0.284 199 I C 0.426 176.549 176.117 0.010 0.000 1.060 199 I CA -1.017 60.290 61.300 0.012 0.000 1.071 199 I CB 1.558 39.567 38.000 0.016 0.000 1.216 199 I HN 0.271 nan 8.210 nan 0.000 0.442 200 N N 3.668 122.374 118.700 0.010 0.000 2.210 200 N HA 0.181 4.913 4.740 -0.014 0.000 0.203 200 N C -0.095 175.422 175.510 0.010 0.000 1.175 200 N CA -0.397 52.657 53.050 0.008 0.000 0.894 200 N CB 0.607 39.098 38.487 0.007 0.000 1.041 200 N HN 0.277 nan 8.380 nan 0.000 0.506 201 K N 0.376 120.783 120.400 0.013 0.000 2.395 201 K HA 0.297 4.609 4.320 -0.014 0.000 0.247 201 K C 0.443 177.054 176.600 0.018 0.000 0.973 201 K CA -0.703 55.593 56.287 0.016 0.000 0.828 201 K CB 2.141 34.652 32.500 0.018 0.000 1.272 201 K HN -0.085 nan 8.250 nan 0.000 0.439 202 L N 1.077 122.313 121.223 0.022 0.000 2.079 202 L HA -0.204 4.128 4.340 -0.014 0.000 0.210 202 L C 2.249 179.134 176.870 0.025 0.000 1.081 202 L CA 1.052 55.905 54.840 0.021 0.000 0.752 202 L CB -0.167 41.910 42.059 0.031 0.000 0.896 202 L HN 0.420 nan 8.230 nan 0.000 0.433 203 V N 0.950 120.881 119.914 0.027 0.000 2.332 203 V HA -0.301 3.810 4.120 -0.014 0.000 0.248 203 V C 1.041 177.148 176.094 0.023 0.000 1.055 203 V CA 2.419 64.733 62.300 0.024 0.000 1.038 203 V CB -0.497 31.338 31.823 0.020 0.000 0.651 203 V HN 0.672 nan 8.190 nan 0.000 0.450 204 D N -0.694 119.719 120.400 0.022 0.000 2.395 204 D HA -0.039 4.593 4.640 -0.014 0.000 0.250 204 D C 1.357 177.674 176.300 0.029 0.000 1.203 204 D CA 0.758 54.771 54.000 0.022 0.000 0.872 204 D CB -0.226 40.585 40.800 0.018 0.000 0.941 204 D HN 0.617 nan 8.370 nan 0.000 0.504 205 T N -2.826 111.748 114.554 0.034 0.000 3.044 205 T HA 0.085 4.426 4.350 -0.014 0.000 0.250 205 T C 1.491 176.223 174.700 0.053 0.000 1.081 205 T CA -0.121 62.008 62.100 0.049 0.000 1.040 205 T CB -0.194 68.706 68.868 0.054 0.000 0.962 205 T HN 0.215 nan 8.240 nan 0.000 0.506 206 L N 0.939 122.185 121.223 0.038 0.000 2.591 206 L HA 0.299 4.631 4.340 -0.014 0.000 0.228 206 L C 2.087 178.976 176.870 0.031 0.000 1.133 206 L CA 0.187 55.046 54.840 0.032 0.000 0.880 206 L CB -0.048 42.023 42.059 0.021 0.000 1.033 206 L HN 0.227 nan 8.230 nan 0.000 0.450 207 S N -0.660 115.059 115.700 0.032 0.000 2.524 207 S HA 0.291 4.753 4.470 -0.014 0.000 0.215 207 S C 0.565 175.185 174.600 0.032 0.000 0.986 207 S CA -0.194 58.023 58.200 0.028 0.000 0.911 207 S CB 0.519 63.732 63.200 0.021 0.000 0.805 207 S HN 0.196 nan 8.310 nan 0.000 0.501 208 I N 1.257 121.854 120.570 0.044 0.000 2.863 208 I HA 0.340 4.502 4.170 -0.014 0.000 0.311 208 I C -0.127 176.030 176.117 0.067 0.000 1.026 208 I CA -0.983 60.344 61.300 0.046 0.000 1.077 208 I CB 1.763 39.788 38.000 0.042 0.000 1.262 208 I HN -0.023 nan 8.210 nan 0.000 0.461 209 E N 3.770 124.005 120.200 0.057 0.000 2.366 209 E HA -0.070 4.272 4.350 -0.014 0.000 0.266 209 E C 0.249 176.913 176.600 0.107 0.000 1.015 209 E CA -0.024 56.422 56.400 0.077 0.000 0.906 209 E CB 0.659 30.384 29.700 0.042 0.000 0.979 209 E HN 0.544 nan 8.360 nan 0.000 0.443 210 F N 5.362 125.317 119.950 0.008 0.000 2.161 210 F HA -0.209 4.309 4.527 -0.015 0.000 0.300 210 F C 1.333 177.139 175.800 0.009 0.000 1.089 210 F CA 1.804 59.810 58.000 0.010 0.000 1.282 210 F CB 0.148 39.154 39.000 0.010 0.000 1.010 210 F HN 0.602 nan 8.300 nan 0.000 0.485 211 D N 0.022 120.298 120.400 -0.207 0.000 2.269 211 D HA -0.144 4.488 4.640 -0.014 0.000 0.208 211 D C 2.075 178.252 176.300 -0.206 0.000 0.963 211 D CA 0.721 54.540 54.000 -0.301 0.000 0.864 211 D CB -0.065 40.661 40.800 -0.124 0.000 0.936 211 D HN 0.380 nan 8.370 nan 0.000 0.505 212 K N 0.388 120.717 120.400 -0.118 0.000 2.031 212 K HA -0.102 4.209 4.320 -0.014 0.000 0.205 212 K C 2.104 178.651 176.600 -0.088 0.000 1.049 212 K CA 0.357 56.598 56.287 -0.076 0.000 0.939 212 K CB -0.001 32.480 32.500 -0.030 0.000 0.717 212 K HN -0.057 nan 8.250 nan 0.000 0.438 213 L N 2.016 123.186 121.223 -0.088 0.000 2.027 213 L HA -0.149 4.182 4.340 -0.014 0.000 0.206 213 L C 2.147 178.939 176.870 -0.129 0.000 1.074 213 L CA 1.821 56.622 54.840 -0.066 0.000 0.745 213 L CB -0.491 41.571 42.059 0.005 0.000 0.898 213 L HN 0.075 nan 8.230 nan 0.000 0.433 214 K N -0.767 119.457 120.400 -0.294 0.000 2.218 214 K HA -0.171 4.140 4.320 -0.014 0.000 0.205 214 K C 1.829 178.314 176.600 -0.190 0.000 1.046 214 K CA 1.362 57.449 56.287 -0.335 0.000 0.933 214 K CB -0.424 31.673 32.500 -0.672 0.000 0.728 214 K HN 0.553 nan 8.250 nan 0.000 0.454 215 G N 0.697 109.403 108.800 -0.158 0.000 2.408 215 G HA2 -0.208 3.743 3.960 -0.014 0.000 0.215 215 G HA3 -0.208 3.743 3.960 -0.014 0.000 0.215 215 G C 1.332 176.191 174.900 -0.069 0.000 1.156 215 G CA 0.479 45.518 45.100 -0.102 0.000 0.793 215 G HN 0.228 nan 8.290 nan 0.000 0.535 216 M N 0.673 120.237 119.600 -0.061 0.000 2.276 216 M HA 0.284 4.755 4.480 -0.014 0.000 0.262 216 M C 2.216 178.495 176.300 -0.036 0.000 1.098 216 M CA 1.053 56.329 55.300 -0.040 0.000 1.167 216 M CB -0.086 32.496 32.600 -0.031 0.000 1.337 216 M HN 0.318 nan 8.290 nan 0.000 0.446 217 I N -2.524 118.026 120.570 -0.035 0.000 3.883 217 I HA 0.494 4.656 4.170 -0.014 0.000 0.326 217 I C 0.715 176.816 176.117 -0.026 0.000 1.283 217 I CA 0.096 61.382 61.300 -0.023 0.000 1.161 217 I CB -0.744 37.253 38.000 -0.005 0.000 1.012 217 I HN 0.355 nan 8.210 nan 0.000 0.421 218 G N 2.210 110.986 108.800 -0.040 0.000 2.746 218 G HA2 -0.262 3.690 3.960 -0.014 0.000 0.685 218 G HA3 -0.262 3.690 3.960 -0.014 0.000 0.685 218 G C 0.129 175.011 174.900 -0.029 0.000 1.350 218 G CA 0.178 45.256 45.100 -0.037 0.000 0.837 218 G HN 0.513 nan 8.290 nan 0.000 0.564 219 E N 0.171 120.361 120.200 -0.018 0.000 2.031 219 E HA -0.011 4.331 4.350 -0.014 0.000 0.193 219 E C 2.859 179.514 176.600 0.092 0.000 0.994 219 E CA 2.354 58.770 56.400 0.026 0.000 0.800 219 E CB -0.298 29.429 29.700 0.045 0.000 0.752 219 E HN 1.214 nan 8.360 nan 0.000 0.447 220 A N 0.890 123.748 122.820 0.063 0.000 1.858 220 A HA -0.223 4.089 4.320 -0.014 0.000 0.216 220 A C 2.130 179.778 177.584 0.107 0.000 1.190 220 A CA 2.007 54.090 52.037 0.076 0.000 0.617 220 A CB -0.530 18.485 19.000 0.025 0.000 0.827 220 A HN 0.155 nan 8.150 nan 0.000 0.443 221 K N -0.162 120.272 120.400 0.057 0.000 2.103 221 K HA -0.059 4.253 4.320 -0.014 0.000 0.207 221 K C 2.180 178.889 176.600 0.181 0.000 1.048 221 K CA 1.323 57.660 56.287 0.084 0.000 0.930 221 K CB -0.399 32.113 32.500 0.020 0.000 0.716 221 K HN 0.475 nan 8.250 nan 0.000 0.444 222 A N 1.144 124.054 122.820 0.151 0.000 1.845 222 A HA -0.225 4.087 4.320 -0.014 0.000 0.215 222 A C 1.893 179.640 177.584 0.272 0.000 1.195 222 A CA 1.838 53.996 52.037 0.201 0.000 0.616 222 A CB -0.450 18.651 19.000 0.169 0.000 0.832 222 A HN 0.204 nan 8.150 nan 0.000 0.443 223 K N -1.925 118.652 120.400 0.294 0.000 2.281 223 K HA -0.153 4.159 4.320 -0.014 0.000 0.203 223 K C 1.808 178.529 176.600 0.202 0.000 1.046 223 K CA 1.521 57.940 56.287 0.221 0.000 0.938 223 K CB -0.303 32.310 32.500 0.187 0.000 0.737 223 K HN 0.665 nan 8.250 nan 0.000 0.458 224 Y N 1.343 121.703 120.300 0.100 0.000 2.109 224 Y HA -0.186 4.353 4.550 -0.018 0.000 0.281 224 Y C 1.749 177.698 175.900 0.081 0.000 1.113 224 Y CA 1.377 59.540 58.100 0.105 0.000 1.098 224 Y CB -0.436 38.063 38.460 0.065 0.000 0.996 224 Y HN -0.144 nan 8.280 nan 0.000 0.485 225 L N 0.112 121.393 121.223 0.097 0.000 1.997 225 L HA -0.316 4.016 4.340 -0.014 0.000 0.216 225 L C 2.538 179.384 176.870 -0.040 0.000 1.074 225 L CA 1.997 56.810 54.840 -0.044 0.000 0.763 225 L CB -0.896 41.208 42.059 0.076 0.000 0.890 225 L HN 0.351 nan 8.230 nan 0.000 0.434 226 I N -0.632 119.960 120.570 0.038 0.000 2.118 226 I HA -0.391 3.771 4.170 -0.014 0.000 0.241 226 I C 2.909 179.027 176.117 0.002 0.000 1.070 226 I CA 1.792 63.109 61.300 0.028 0.000 1.327 226 I CB -0.424 37.599 38.000 0.039 0.000 1.034 226 I HN 0.299 nan 8.210 nan 0.000 0.405 227 S N 0.821 116.525 115.700 0.006 0.000 2.387 227 S HA -0.182 4.280 4.470 -0.014 0.000 0.230 227 S C 1.987 176.613 174.600 0.044 0.000 1.035 227 S CA 1.435 59.649 58.200 0.023 0.000 1.014 227 S CB -0.325 62.909 63.200 0.058 0.000 0.836 227 S HN 0.305 nan 8.310 nan 0.000 0.466 228 L N 1.056 122.255 121.223 -0.040 0.000 1.973 228 L HA 0.012 4.344 4.340 -0.014 0.000 0.208 228 L C 3.037 179.942 176.870 0.058 0.000 1.073 228 L CA 1.266 56.082 54.840 -0.039 0.000 0.746 228 L CB -0.875 40.996 42.059 -0.314 0.000 0.891 228 L HN 0.393 nan 8.230 nan 0.000 0.433 229 A N 0.008 122.836 122.820 0.014 0.000 2.032 229 A HA -0.214 4.098 4.320 -0.014 0.000 0.221 229 A C 2.141 179.748 177.584 0.038 0.000 1.165 229 A CA 1.558 53.618 52.037 0.038 0.000 0.645 229 A CB -0.604 18.409 19.000 0.021 0.000 0.807 229 A HN 0.392 nan 8.150 nan 0.000 0.453 230 R N -0.713 119.806 120.500 0.031 0.000 2.391 230 R HA 0.061 4.392 4.340 -0.014 0.000 0.249 230 R C -0.110 176.208 176.300 0.029 0.000 0.957 230 R CA 0.316 56.428 56.100 0.020 0.000 1.093 230 R CB -0.057 30.246 30.300 0.005 0.000 1.156 230 R HN 0.377 nan 8.270 nan 0.000 0.526 231 D N 1.582 122.014 120.400 0.053 0.000 2.701 231 D HA -0.203 4.429 4.640 -0.014 0.000 0.235 231 D C -0.027 176.311 176.300 0.063 0.000 1.155 231 D CA 1.171 55.204 54.000 0.055 0.000 0.649 231 D CB -0.576 40.226 40.800 0.003 0.000 1.050 231 D HN 0.520 nan 8.370 nan 0.000 0.425 232 E N -1.333 118.917 120.200 0.083 0.000 2.571 232 E HA -0.004 4.338 4.350 -0.014 0.000 0.222 232 E C 0.263 176.902 176.600 0.065 0.000 0.904 232 E CA -0.503 55.928 56.400 0.052 0.000 1.157 232 E CB 0.477 30.186 29.700 0.015 0.000 1.158 232 E HN 0.415 nan 8.360 nan 0.000 0.540 233 Y N 2.503 122.801 120.300 -0.005 0.000 2.804 233 Y HA -0.045 4.501 4.550 -0.008 0.000 0.338 233 Y C -0.088 175.813 175.900 0.003 0.000 1.252 233 Y CA 0.506 58.589 58.100 -0.028 0.000 1.576 233 Y CB 0.171 38.578 38.460 -0.089 0.000 1.223 233 Y HN -0.112 nan 8.280 nan 0.000 0.536 234 N N 5.059 123.506 118.700 -0.422 0.000 2.697 234 N HA 0.078 4.810 4.740 -0.014 0.000 0.253 234 N C -1.821 173.470 175.510 -0.365 0.000 1.604 234 N CA -0.343 52.557 53.050 -0.250 0.000 0.772 234 N CB 0.269 38.697 38.487 -0.098 0.000 1.267 234 N HN 0.578 nan 8.380 nan 0.000 0.510 235 E N 1.702 121.559 120.200 -0.571 0.000 2.200 235 E HA 0.323 4.665 4.350 -0.014 0.000 0.283 235 E C -2.117 174.398 176.600 -0.141 0.000 1.015 235 E CA -1.501 54.686 56.400 -0.355 0.000 0.819 235 E CB 1.313 30.789 29.700 -0.373 0.000 1.081 235 E HN 0.415 nan 8.360 nan 0.000 0.397 236 P HA 0.139 nan 4.420 nan 0.000 0.272 236 P C -0.063 177.220 177.300 -0.028 0.000 1.223 236 P CA -0.401 62.674 63.100 -0.042 0.000 0.784 236 P CB 0.710 32.391 31.700 -0.032 0.000 0.923 237 I N 3.074 123.645 120.570 0.002 0.000 2.436 237 I HA 0.111 4.273 4.170 -0.014 0.000 0.289 237 I C 1.338 177.477 176.117 0.036 0.000 1.083 237 I CA 0.478 61.794 61.300 0.028 0.000 1.372 237 I CB -0.202 37.845 38.000 0.078 0.000 1.408 237 I HN 0.332 nan 8.210 nan 0.000 0.516 238 R N 3.368 123.890 120.500 0.038 0.000 2.673 238 R HA 0.536 4.867 4.340 -0.014 0.000 0.281 238 R C -1.002 175.329 176.300 0.052 0.000 0.991 238 R CA -0.721 55.401 56.100 0.037 0.000 0.896 238 R CB 0.749 31.062 30.300 0.021 0.000 1.201 238 R HN 0.387 nan 8.270 nan 0.000 0.457 239 T N 3.449 118.033 114.554 0.049 0.000 2.871 239 T HA 0.068 4.410 4.350 -0.014 0.000 0.296 239 T C 0.154 174.885 174.700 0.051 0.000 0.998 239 T CA 0.199 62.331 62.100 0.052 0.000 1.162 239 T CB 0.161 69.054 68.868 0.043 0.000 0.947 239 T HN 0.300 nan 8.240 nan 0.000 0.536 240 R N 1.654 122.189 120.500 0.058 0.000 2.598 240 R HA 0.689 5.020 4.340 -0.014 0.000 0.279 240 R C -0.934 175.400 176.300 0.057 0.000 0.984 240 R CA -0.840 55.295 56.100 0.058 0.000 0.999 240 R CB 1.574 31.913 30.300 0.065 0.000 1.114 240 R HN 0.367 nan 8.270 nan 0.000 0.493 241 V N 2.018 121.969 119.914 0.062 0.000 2.656 241 V HA 0.343 4.455 4.120 -0.014 0.000 0.307 241 V C -0.147 176.004 176.094 0.095 0.000 1.051 241 V CA -1.060 61.283 62.300 0.071 0.000 0.893 241 V CB 1.809 33.678 31.823 0.077 0.000 0.999 241 V HN 0.657 nan 8.190 nan 0.000 0.426 242 R N 2.817 123.377 120.500 0.100 0.000 2.446 242 R HA 0.143 4.474 4.340 -0.014 0.000 0.314 242 R C 0.886 177.347 176.300 0.269 0.000 1.003 242 R CA 0.491 56.677 56.100 0.144 0.000 1.018 242 R CB 0.283 30.647 30.300 0.106 0.000 0.945 242 R HN 0.694 nan 8.270 nan 0.000 0.419 243 K N 1.326 121.855 120.400 0.216 0.000 2.356 243 K HA 0.056 4.368 4.320 -0.014 0.000 0.195 243 K C -0.066 176.581 176.600 0.079 0.000 1.037 243 K CA 0.608 56.997 56.287 0.170 0.000 1.014 243 K CB 0.503 33.033 32.500 0.050 0.000 0.815 243 K HN 0.699 nan 8.250 nan 0.000 0.507 244 S N 0.072 115.891 115.700 0.198 0.000 2.541 244 S HA 0.531 4.993 4.470 -0.014 0.000 0.271 244 S C -1.014 173.779 174.600 0.321 0.000 1.133 244 S CA -1.042 57.261 58.200 0.173 0.000 0.876 244 S CB 1.786 65.004 63.200 0.030 0.000 1.105 244 S HN -0.099 nan 8.310 nan 0.000 0.470 245 I N 1.940 122.755 120.570 0.408 0.000 2.466 245 I HA 0.802 4.964 4.170 -0.014 0.000 0.289 245 I C 0.558 176.869 176.117 0.324 0.000 1.026 245 I CA -0.074 61.408 61.300 0.303 0.000 1.078 245 I CB 1.195 39.339 38.000 0.240 0.000 1.249 245 I HN 1.127 nan 8.210 nan 0.000 0.429 246 G N 5.095 114.041 108.800 0.244 0.000 2.649 246 G HA2 0.753 4.704 3.960 -0.014 0.000 0.290 246 G HA3 0.753 4.704 3.960 -0.014 0.000 0.290 246 G C -1.654 173.363 174.900 0.194 0.000 1.426 246 G CA -0.750 44.502 45.100 0.253 0.000 0.794 246 G HN 0.500 nan 8.290 nan 0.000 0.483 247 R N -0.629 119.980 120.500 0.182 0.000 2.515 247 R HA 0.607 4.939 4.340 -0.014 0.000 0.278 247 R C -1.528 174.842 176.300 0.115 0.000 1.107 247 R CA -0.681 55.507 56.100 0.146 0.000 0.945 247 R CB 1.408 31.807 30.300 0.166 0.000 1.219 247 R HN 0.931 nan 8.270 nan 0.000 0.434 248 I N 4.007 124.629 120.570 0.086 0.000 2.569 248 I HA 0.809 4.970 4.170 -0.014 0.000 0.296 248 I C -1.230 174.922 176.117 0.058 0.000 1.028 248 I CA -0.992 60.345 61.300 0.061 0.000 1.082 248 I CB 2.144 40.164 38.000 0.034 0.000 1.264 248 I HN 0.521 nan 8.210 nan 0.000 0.429 249 V N 1.804 121.747 119.914 0.048 0.000 2.789 249 V HA 0.566 4.678 4.120 -0.014 0.000 0.311 249 V C -0.129 175.955 176.094 -0.016 0.000 1.073 249 V CA -0.402 61.931 62.300 0.055 0.000 0.921 249 V CB 1.289 33.193 31.823 0.134 0.000 1.009 249 V HN 0.804 nan 8.190 nan 0.000 0.426 250 T N 6.230 120.772 114.554 -0.020 0.000 2.779 250 T HA 0.448 4.790 4.350 -0.014 0.000 0.296 250 T C 0.237 174.838 174.700 -0.165 0.000 0.938 250 T CA 0.005 62.053 62.100 -0.086 0.000 1.119 250 T CB 0.345 69.184 68.868 -0.048 0.000 0.891 250 T HN 0.698 nan 8.240 nan 0.000 0.526 251 M N 2.857 122.219 119.600 -0.397 0.000 2.226 251 M HA 0.195 4.666 4.480 -0.014 0.000 0.324 251 M C 1.650 177.832 176.300 -0.196 0.000 1.112 251 M CA -0.430 54.433 55.300 -0.729 0.000 1.176 251 M CB 0.532 32.539 32.600 -0.989 0.000 1.430 251 M HN 0.431 nan 8.290 nan 0.000 0.462 252 K N 0.925 121.343 120.400 0.030 0.000 2.152 252 K HA -0.108 4.203 4.320 -0.014 0.000 0.206 252 K C 0.274 176.904 176.600 0.050 0.000 1.048 252 K CA 1.362 57.708 56.287 0.098 0.000 0.933 252 K CB 0.071 32.673 32.500 0.170 0.000 0.721 252 K HN 0.620 nan 8.250 nan 0.000 0.447 253 R N -0.858 119.645 120.500 0.005 0.000 2.663 253 R HA 0.277 4.608 4.340 -0.014 0.000 0.267 253 R C -1.384 174.893 176.300 -0.038 0.000 1.038 253 R CA -0.944 55.159 56.100 0.005 0.000 0.886 253 R CB 0.544 30.865 30.300 0.035 0.000 1.249 253 R HN -0.238 nan 8.270 nan 0.000 0.463 254 N N 0.729 119.413 118.700 -0.027 0.000 2.395 254 N HA 0.151 4.883 4.740 -0.014 0.000 0.246 254 N C -0.707 174.785 175.510 -0.029 0.000 1.246 254 N CA 0.302 53.329 53.050 -0.039 0.000 0.879 254 N CB 1.133 39.606 38.487 -0.022 0.000 1.098 254 N HN 0.612 nan 8.380 nan 0.000 0.444 255 S N 0.017 115.695 115.700 -0.037 0.000 2.565 255 S HA 0.523 4.985 4.470 -0.014 0.000 0.269 255 S C -0.295 174.292 174.600 -0.021 0.000 1.153 255 S CA -0.712 57.476 58.200 -0.021 0.000 0.835 255 S CB 1.132 64.324 63.200 -0.013 0.000 1.122 255 S HN 0.616 nan 8.310 nan 0.000 0.462 256 R N 0.799 121.293 120.500 -0.009 0.000 2.539 256 R HA 0.194 4.525 4.340 -0.014 0.000 0.342 256 R C -0.433 175.866 176.300 -0.002 0.000 0.941 256 R CA -0.313 55.782 56.100 -0.009 0.000 1.146 256 R CB 0.283 30.579 30.300 -0.007 0.000 1.541 256 R HN 0.578 nan 8.270 nan 0.000 0.525 257 N N 2.178 120.881 118.700 0.005 0.000 2.405 257 N HA -0.040 4.691 4.740 -0.014 0.000 0.260 257 N C 1.001 176.518 175.510 0.011 0.000 1.152 257 N CA -0.035 53.022 53.050 0.012 0.000 0.948 257 N CB 1.115 39.614 38.487 0.020 0.000 1.111 257 N HN 0.050 nan 8.380 nan 0.000 0.485 258 L N 3.905 125.133 121.223 0.008 0.000 2.043 258 L HA -0.109 4.222 4.340 -0.014 0.000 0.212 258 L C 1.651 178.521 176.870 0.001 0.000 1.075 258 L CA 1.875 56.715 54.840 0.001 0.000 0.752 258 L CB -0.352 41.712 42.059 0.009 0.000 0.891 258 L HN 0.570 nan 8.230 nan 0.000 0.432 259 E N -0.423 119.788 120.200 0.019 0.000 2.268 259 E HA -0.230 4.111 4.350 -0.014 0.000 0.195 259 E C 2.013 178.631 176.600 0.030 0.000 0.995 259 E CA 1.065 57.482 56.400 0.028 0.000 0.836 259 E CB 0.007 29.730 29.700 0.037 0.000 0.763 259 E HN 0.729 nan 8.360 nan 0.000 0.491 260 E N 0.270 120.494 120.200 0.040 0.000 2.170 260 E HA -0.023 4.318 4.350 -0.014 0.000 0.191 260 E C 1.926 178.605 176.600 0.132 0.000 0.981 260 E CA 0.209 56.655 56.400 0.076 0.000 0.830 260 E CB 0.158 29.902 29.700 0.074 0.000 0.775 260 E HN 0.161 nan 8.360 nan 0.000 0.470 261 I N 0.608 121.221 120.570 0.073 0.000 2.876 261 I HA -0.124 4.038 4.170 -0.014 0.000 0.264 261 I C 2.202 178.315 176.117 -0.006 0.000 1.204 261 I CA 0.437 61.784 61.300 0.078 0.000 1.485 261 I CB 0.008 37.999 38.000 -0.016 0.000 1.103 261 I HN -0.020 nan 8.210 nan 0.000 0.446 262 K N 1.116 121.434 120.400 -0.136 0.000 2.020 262 K HA -0.176 4.136 4.320 -0.014 0.000 0.212 262 K C -0.501 175.753 176.600 -0.577 0.000 1.050 262 K CA 1.905 57.911 56.287 -0.467 0.000 0.929 262 K CB -1.180 31.117 32.500 -0.338 0.000 0.714 262 K HN 0.215 nan 8.250 nan 0.000 0.443 263 P HA -0.164 nan 4.420 nan 0.000 0.218 263 P C 0.702 177.918 177.300 -0.141 0.000 1.148 263 P CA 1.318 64.352 63.100 -0.110 0.000 0.822 263 P CB -0.014 31.593 31.700 -0.155 0.000 0.784 264 Y N -1.153 119.083 120.300 -0.107 0.000 2.242 264 Y HA -0.104 4.438 4.550 -0.014 0.000 0.291 264 Y C 2.286 178.133 175.900 -0.088 0.000 1.137 264 Y CA 0.760 58.821 58.100 -0.066 0.000 1.181 264 Y CB -1.202 37.223 38.460 -0.059 0.000 0.989 264 Y HN -0.132 nan 8.280 nan 0.000 0.527 265 L N -1.067 120.121 121.223 -0.057 0.000 2.046 265 L HA -0.194 4.138 4.340 -0.014 0.000 0.208 265 L C 1.852 178.689 176.870 -0.056 0.000 1.077 265 L CA 1.772 56.529 54.840 -0.138 0.000 0.747 265 L CB -0.802 41.054 42.059 -0.337 0.000 0.896 265 L HN 0.057 nan 8.230 nan 0.000 0.432 266 F N -0.134 119.781 119.950 -0.058 0.000 2.186 266 F HA -0.060 4.459 4.527 -0.014 0.000 0.299 266 F C 2.740 178.529 175.800 -0.018 0.000 1.090 266 F CA 1.286 59.197 58.000 -0.149 0.000 1.307 266 F CB -1.167 37.784 39.000 -0.081 0.000 1.019 266 F HN 0.116 nan 8.300 nan 0.000 0.489 267 R N 0.681 121.293 120.500 0.186 0.000 2.117 267 R HA -0.177 4.154 4.340 -0.014 0.000 0.243 267 R C 2.239 178.625 176.300 0.143 0.000 1.143 267 R CA 1.484 57.664 56.100 0.133 0.000 0.968 267 R CB -0.416 29.929 30.300 0.075 0.000 0.863 267 R HN 0.231 nan 8.270 nan 0.000 0.444 268 A N 0.827 123.737 122.820 0.149 0.000 1.898 268 A HA -0.075 4.237 4.320 -0.014 0.000 0.216 268 A C 2.148 179.871 177.584 0.233 0.000 1.181 268 A CA 1.141 53.280 52.037 0.170 0.000 0.620 268 A CB -0.372 18.716 19.000 0.146 0.000 0.819 268 A HN 0.354 nan 8.150 nan 0.000 0.442 269 I N -0.285 120.424 120.570 0.232 0.000 2.179 269 I HA -0.215 3.946 4.170 -0.014 0.000 0.242 269 I C 2.432 178.727 176.117 0.297 0.000 1.088 269 I CA 1.296 62.782 61.300 0.309 0.000 1.357 269 I CB -0.361 37.717 38.000 0.129 0.000 1.051 269 I HN 0.333 nan 8.210 nan 0.000 0.409 270 E N 0.688 121.019 120.200 0.220 0.000 2.110 270 E HA -0.233 4.109 4.350 -0.014 0.000 0.193 270 E C 1.999 178.733 176.600 0.223 0.000 0.988 270 E CA 1.241 57.764 56.400 0.207 0.000 0.804 270 E CB -0.154 29.643 29.700 0.162 0.000 0.745 270 E HN 0.575 nan 8.360 nan 0.000 0.458 271 E N 0.268 120.589 120.200 0.203 0.000 2.112 271 E HA -0.044 4.298 4.350 -0.014 0.000 0.190 271 E C 2.164 178.919 176.600 0.258 0.000 0.979 271 E CA 0.709 57.229 56.400 0.200 0.000 0.814 271 E CB 0.156 29.945 29.700 0.149 0.000 0.762 271 E HN 0.024 nan 8.360 nan 0.000 0.460 272 S N 0.092 115.956 115.700 0.272 0.000 2.368 272 S HA -0.143 4.318 4.470 -0.014 0.000 0.224 272 S C 1.687 176.341 174.600 0.091 0.000 1.029 272 S CA 0.898 59.244 58.200 0.243 0.000 0.988 272 S CB -0.306 63.153 63.200 0.432 0.000 0.838 272 S HN 0.317 nan 8.310 nan 0.000 0.462 273 Y N 0.121 120.408 120.300 -0.021 0.000 2.200 273 Y HA -0.178 4.364 4.550 -0.014 0.000 0.290 273 Y C 2.331 178.229 175.900 -0.003 0.000 1.137 273 Y CA 1.572 59.610 58.100 -0.104 0.000 1.163 273 Y CB -0.419 37.996 38.460 -0.075 0.000 0.988 273 Y HN 0.308 nan 8.280 nan 0.000 0.518 274 Y N 1.082 121.449 120.300 0.111 0.000 2.151 274 Y HA -0.301 4.240 4.550 -0.015 0.000 0.284 274 Y C 1.968 177.870 175.900 0.004 0.000 1.166 274 Y CA 1.891 60.023 58.100 0.052 0.000 1.163 274 Y CB -0.273 38.222 38.460 0.059 0.000 0.974 274 Y HN -0.054 nan 8.280 nan 0.000 0.511 275 K N -0.172 120.253 120.400 0.043 0.000 2.486 275 K HA -0.007 4.305 4.320 -0.014 0.000 0.194 275 K C 1.838 178.351 176.600 -0.144 0.000 1.033 275 K CA 0.453 56.701 56.287 -0.064 0.000 1.004 275 K CB -0.003 32.540 32.500 0.071 0.000 0.798 275 K HN 0.382 nan 8.250 nan 0.000 0.495 276 L N 0.496 121.603 121.223 -0.195 0.000 2.023 276 L HA -0.098 4.233 4.340 -0.014 0.000 0.205 276 L C 0.183 176.881 176.870 -0.286 0.000 1.073 276 L CA 0.516 55.183 54.840 -0.287 0.000 0.745 276 L CB -0.205 41.586 42.059 -0.447 0.000 0.900 276 L HN 0.286 nan 8.230 nan 0.000 0.435 277 D N 0.700 120.952 120.400 -0.247 0.000 3.617 277 D HA -0.209 4.422 4.640 -0.014 0.000 0.226 277 D C 0.483 176.668 176.300 -0.192 0.000 1.125 277 D CA 0.573 54.445 54.000 -0.214 0.000 1.083 277 D CB -0.077 40.578 40.800 -0.241 0.000 0.833 277 D HN 0.316 nan 8.370 nan 0.000 0.399 278 K N -0.312 119.995 120.400 -0.155 0.000 3.483 278 K HA -0.258 4.053 4.320 -0.014 0.000 0.288 278 K C 0.507 177.012 176.600 -0.159 0.000 0.894 278 K CA 1.547 57.757 56.287 -0.128 0.000 1.245 278 K CB -1.411 31.022 32.500 -0.111 0.000 1.368 278 K HN 0.654 nan 8.250 nan 0.000 0.477 279 R N 1.587 121.932 120.500 -0.258 0.000 2.316 279 R HA 0.242 4.574 4.340 -0.014 0.000 0.314 279 R C 0.315 176.475 176.300 -0.234 0.000 1.069 279 R CA -0.147 55.736 56.100 -0.361 0.000 0.959 279 R CB 0.349 30.185 30.300 -0.774 0.000 0.987 279 R HN 0.031 nan 8.270 nan 0.000 0.446 280 I N 6.130 126.674 120.570 -0.044 0.000 2.330 280 I HA 0.284 4.445 4.170 -0.014 0.000 0.289 280 I C -2.084 174.208 176.117 0.292 0.000 1.001 280 I CA -3.169 58.173 61.300 0.069 0.000 1.193 280 I CB 1.189 39.229 38.000 0.068 0.000 1.345 280 I HN 0.319 nan 8.210 nan 0.000 0.461 281 P HA 0.354 nan 4.420 nan 0.000 0.288 281 P C -0.216 177.219 177.300 0.224 0.000 1.267 281 P CA -0.545 62.749 63.100 0.322 0.000 0.815 281 P CB 1.628 33.564 31.700 0.394 0.000 0.989 282 K N 0.866 121.362 120.400 0.159 0.000 2.354 282 K HA 0.357 4.669 4.320 -0.014 0.000 0.194 282 K C 0.701 177.429 176.600 0.213 0.000 1.038 282 K CA 0.070 56.460 56.287 0.170 0.000 1.052 282 K CB 0.658 33.231 32.500 0.122 0.000 0.861 282 K HN 0.476 nan 8.250 nan 0.000 0.535 283 A N 1.722 124.637 122.820 0.158 0.000 2.350 283 A HA 0.660 4.971 4.320 -0.014 0.000 0.324 283 A C -1.128 176.531 177.584 0.124 0.000 1.118 283 A CA -0.696 51.421 52.037 0.134 0.000 0.783 283 A CB 0.972 20.026 19.000 0.090 0.000 1.236 283 A HN 0.232 nan 8.150 nan 0.000 0.457 284 I N 1.288 121.864 120.570 0.011 0.000 2.689 284 I HA 0.592 4.753 4.170 -0.014 0.000 0.299 284 I C -1.208 174.719 176.117 -0.317 0.000 1.059 284 I CA -0.501 60.685 61.300 -0.190 0.000 1.055 284 I CB 1.725 39.644 38.000 -0.134 0.000 1.243 284 I HN 0.750 nan 8.210 nan 0.000 0.425 285 H N 5.503 124.417 119.070 -0.261 0.000 2.759 285 H HA 0.382 4.930 4.556 -0.013 0.000 0.354 285 H C -1.272 173.963 175.328 -0.155 0.000 1.074 285 H CA -0.676 55.280 56.048 -0.153 0.000 1.226 285 H CB 2.398 32.089 29.762 -0.119 0.000 1.648 285 H HN 0.266 nan 8.280 nan 0.000 0.529 286 V N 3.879 123.789 119.914 -0.006 0.000 2.432 286 V HA 0.138 4.250 4.120 -0.014 0.000 0.275 286 V C 0.197 176.299 176.094 0.013 0.000 1.043 286 V CA -0.564 61.729 62.300 -0.012 0.000 0.925 286 V CB 1.519 33.330 31.823 -0.020 0.000 0.985 286 V HN 0.409 nan 8.190 nan 0.000 0.466 287 V N 4.739 124.656 119.914 0.005 0.000 2.384 287 V HA 0.743 4.855 4.120 -0.014 0.000 0.287 287 V C 0.361 176.449 176.094 -0.010 0.000 1.020 287 V CA -0.443 61.858 62.300 0.002 0.000 0.850 287 V CB 1.572 33.394 31.823 -0.002 0.000 0.987 287 V HN 0.974 nan 8.190 nan 0.000 0.436 288 A N 4.959 127.770 122.820 -0.014 0.000 2.317 288 A HA 0.841 5.153 4.320 -0.014 0.000 0.327 288 A C -0.744 176.825 177.584 -0.024 0.000 1.178 288 A CA -0.532 51.490 52.037 -0.025 0.000 0.817 288 A CB 1.509 20.494 19.000 -0.026 0.000 1.189 288 A HN 0.635 nan 8.150 nan 0.000 0.489 289 V N 3.182 123.077 119.914 -0.032 0.000 2.357 289 V HA 0.410 4.521 4.120 -0.014 0.000 0.284 289 V C 0.883 176.958 176.094 -0.033 0.000 1.018 289 V CA -0.081 62.202 62.300 -0.029 0.000 0.841 289 V CB 1.175 32.982 31.823 -0.027 0.000 0.991 289 V HN 1.136 nan 8.190 nan 0.000 0.437 290 T N 0.768 115.306 114.554 -0.026 0.000 2.729 290 T HA 0.180 4.522 4.350 -0.014 0.000 0.298 290 T C 1.157 175.843 174.700 -0.023 0.000 1.013 290 T CA 0.227 62.312 62.100 -0.025 0.000 0.957 290 T CB 1.034 69.890 68.868 -0.019 0.000 1.130 290 T HN 0.695 nan 8.240 nan 0.000 0.526 291 E N 0.796 120.984 120.200 -0.019 0.000 2.023 291 E HA -0.218 4.123 4.350 -0.014 0.000 0.196 291 E C 1.164 177.759 176.600 -0.009 0.000 1.003 291 E CA 1.823 58.215 56.400 -0.014 0.000 0.809 291 E CB -0.429 29.265 29.700 -0.011 0.000 0.755 291 E HN 0.906 nan 8.360 nan 0.000 0.449 292 D N -0.274 120.120 120.400 -0.009 0.000 2.395 292 D HA -0.001 4.631 4.640 -0.014 0.000 0.250 292 D C 0.507 176.802 176.300 -0.008 0.000 1.203 292 D CA 0.162 54.158 54.000 -0.007 0.000 0.872 292 D CB -0.091 40.705 40.800 -0.007 0.000 0.941 292 D HN 0.324 nan 8.370 nan 0.000 0.504 293 L N -1.314 119.903 121.223 -0.011 0.000 4.696 293 L HA -0.221 4.111 4.340 -0.014 0.000 0.425 293 L C -0.583 176.279 176.870 -0.013 0.000 1.115 293 L CA 0.836 55.669 54.840 -0.012 0.000 0.996 293 L CB -1.259 40.795 42.059 -0.008 0.000 2.077 293 L HN 0.247 nan 8.230 nan 0.000 0.792 294 D N 0.121 120.513 120.400 -0.014 0.000 2.283 294 D HA 0.570 5.201 4.640 -0.014 0.000 0.248 294 D C 0.442 176.732 176.300 -0.016 0.000 1.072 294 D CA -0.112 53.879 54.000 -0.014 0.000 0.929 294 D CB 1.275 42.067 40.800 -0.013 0.000 1.182 294 D HN 0.074 nan 8.370 nan 0.000 0.433 295 I N 1.207 121.768 120.570 -0.016 0.000 2.331 295 I HA 0.216 4.377 4.170 -0.014 0.000 0.292 295 I C -0.489 175.619 176.117 -0.015 0.000 0.998 295 I CA -0.565 60.725 61.300 -0.017 0.000 1.267 295 I CB 1.338 39.327 38.000 -0.018 0.000 1.386 295 I HN -0.103 nan 8.210 nan 0.000 0.476 296 V N 5.273 125.179 119.914 -0.013 0.000 2.577 296 V HA 0.538 4.650 4.120 -0.014 0.000 0.303 296 V C -0.380 175.713 176.094 -0.002 0.000 1.042 296 V CA -0.499 61.796 62.300 -0.009 0.000 0.872 296 V CB 1.864 33.680 31.823 -0.010 0.000 0.998 296 V HN 0.814 nan 8.190 nan 0.000 0.423 297 S N 5.383 121.088 115.700 0.010 0.000 2.549 297 S HA 0.846 5.308 4.470 -0.014 0.000 0.280 297 S C -1.091 173.538 174.600 0.048 0.000 1.109 297 S CA -1.074 57.147 58.200 0.034 0.000 0.905 297 S CB 2.699 65.929 63.200 0.050 0.000 1.081 297 S HN 0.581 nan 8.310 nan 0.000 0.477 298 R N 1.234 121.757 120.500 0.040 0.000 2.575 298 R HA 0.723 5.054 4.340 -0.014 0.000 0.293 298 R C -0.015 176.246 176.300 -0.065 0.000 0.983 298 R CA -0.489 55.613 56.100 0.004 0.000 0.887 298 R CB 1.833 32.120 30.300 -0.022 0.000 1.184 298 R HN 0.966 nan 8.270 nan 0.000 0.445 299 G N 0.894 109.571 108.800 -0.205 0.000 2.714 299 G HA2 0.722 4.674 3.960 -0.014 0.000 0.292 299 G HA3 0.722 4.674 3.960 -0.014 0.000 0.292 299 G C -1.187 173.454 174.900 -0.432 0.000 1.308 299 G CA -0.553 44.144 45.100 -0.671 0.000 0.964 299 G HN 0.339 nan 8.290 nan 0.000 0.484 300 R N -0.695 119.553 120.500 -0.420 0.000 2.626 300 R HA 0.537 4.868 4.340 -0.014 0.000 0.274 300 R C -1.465 174.715 176.300 -0.200 0.000 1.031 300 R CA -0.467 55.463 56.100 -0.283 0.000 0.898 300 R CB 2.098 32.238 30.300 -0.267 0.000 1.222 300 R HN 0.536 nan 8.270 nan 0.000 0.455 301 T N 4.156 118.577 114.554 -0.220 0.000 2.779 301 T HA 0.467 4.808 4.350 -0.014 0.000 0.280 301 T C -0.798 173.773 174.700 -0.215 0.000 0.987 301 T CA -0.222 61.821 62.100 -0.095 0.000 0.966 301 T CB 0.334 69.166 68.868 -0.060 0.000 0.933 301 T HN 0.222 nan 8.240 nan 0.000 0.442 302 F N 3.891 123.756 119.950 -0.141 0.000 2.403 302 F HA 0.402 4.920 4.527 -0.015 0.000 0.326 302 F C -1.155 174.483 175.800 -0.270 0.000 1.081 302 F CA -2.381 55.444 58.000 -0.291 0.000 1.041 302 F CB 1.010 39.703 39.000 -0.510 0.000 1.234 302 F HN 0.343 nan 8.300 nan 0.000 0.503 303 P HA -0.018 nan 4.420 nan 0.000 0.249 303 P C -0.636 176.691 177.300 0.044 0.000 1.241 303 P CA 0.934 64.018 63.100 -0.028 0.000 0.781 303 P CB -0.255 31.453 31.700 0.013 0.000 1.088 304 H N -3.199 115.981 119.070 0.183 0.000 2.931 304 H HA 0.598 5.145 4.556 -0.014 0.000 0.331 304 H C -0.210 175.183 175.328 0.108 0.000 1.273 304 H CA -1.151 54.970 56.048 0.121 0.000 1.171 304 H CB 0.711 30.529 29.762 0.093 0.000 1.898 304 H HN -0.157 nan 8.280 nan 0.000 0.562 305 G N 0.296 109.275 108.800 0.298 0.000 2.527 305 G HA2 0.401 4.353 3.960 -0.014 0.000 0.248 305 G HA3 0.401 4.353 3.960 -0.014 0.000 0.248 305 G C -0.275 174.760 174.900 0.224 0.000 1.231 305 G CA -0.691 44.536 45.100 0.211 0.000 0.838 305 G HN 0.488 nan 8.290 nan 0.000 0.570 306 I N 1.420 122.087 120.570 0.162 0.000 2.315 306 I HA 0.194 4.356 4.170 -0.014 0.000 0.291 306 I C 0.926 177.165 176.117 0.204 0.000 1.006 306 I CA -0.398 60.963 61.300 0.102 0.000 1.265 306 I CB 1.514 39.614 38.000 0.166 0.000 1.387 306 I HN 0.541 nan 8.210 nan 0.000 0.475 307 S N 4.676 120.433 115.700 0.095 0.000 2.632 307 S HA 0.233 4.694 4.470 -0.014 0.000 0.267 307 S C 1.042 175.652 174.600 0.016 0.000 1.276 307 S CA -0.694 57.557 58.200 0.086 0.000 0.998 307 S CB 1.649 64.840 63.200 -0.015 0.000 0.953 307 S HN 0.665 nan 8.310 nan 0.000 0.547 308 K N 0.890 121.154 120.400 -0.226 0.000 2.034 308 K HA -0.188 4.124 4.320 -0.014 0.000 0.214 308 K C 1.882 178.413 176.600 -0.114 0.000 1.051 308 K CA 2.137 58.120 56.287 -0.507 0.000 0.931 308 K CB -0.370 31.858 32.500 -0.455 0.000 0.715 308 K HN 0.673 nan 8.250 nan 0.000 0.446 309 E N -0.419 119.720 120.200 -0.102 0.000 2.150 309 E HA -0.108 4.234 4.350 -0.014 0.000 0.193 309 E C 2.077 178.703 176.600 0.043 0.000 0.985 309 E CA 1.436 57.798 56.400 -0.062 0.000 0.814 309 E CB -0.387 29.247 29.700 -0.109 0.000 0.752 309 E HN 0.406 nan 8.360 nan 0.000 0.466 310 T N 1.176 115.743 114.554 0.023 0.000 2.821 310 T HA -0.066 4.276 4.350 -0.014 0.000 0.267 310 T C 1.938 176.704 174.700 0.111 0.000 1.046 310 T CA 1.273 63.391 62.100 0.029 0.000 1.139 310 T CB -0.145 68.665 68.868 -0.095 0.000 0.871 310 T HN 0.266 nan 8.240 nan 0.000 0.454 311 A N 0.468 123.395 122.820 0.178 0.000 1.883 311 A HA -0.120 4.192 4.320 -0.014 0.000 0.217 311 A C 2.019 179.730 177.584 0.212 0.000 1.186 311 A CA 1.480 53.683 52.037 0.278 0.000 0.624 311 A CB -1.144 18.118 19.000 0.436 0.000 0.822 311 A HN 0.566 nan 8.150 nan 0.000 0.444 312 Y N 0.781 121.119 120.300 0.062 0.000 2.128 312 Y HA -0.241 4.301 4.550 -0.014 0.000 0.284 312 Y C 3.118 179.087 175.900 0.115 0.000 1.154 312 Y CA 1.954 60.071 58.100 0.028 0.000 1.149 312 Y CB -0.196 38.144 38.460 -0.199 0.000 0.976 312 Y HN 0.323 nan 8.280 nan 0.000 0.505 313 S N -0.591 115.248 115.700 0.232 0.000 2.345 313 S HA -0.194 4.267 4.470 -0.014 0.000 0.220 313 S C 1.866 176.577 174.600 0.185 0.000 1.031 313 S CA 1.439 59.752 58.200 0.187 0.000 0.996 313 S CB -0.306 62.983 63.200 0.148 0.000 0.882 313 S HN 0.341 nan 8.310 nan 0.000 0.445 314 E N 1.767 122.085 120.200 0.196 0.000 2.072 314 E HA -0.096 4.245 4.350 -0.014 0.000 0.191 314 E C 2.270 178.952 176.600 0.137 0.000 0.985 314 E CA 1.350 57.867 56.400 0.195 0.000 0.801 314 E CB -0.339 29.541 29.700 0.300 0.000 0.750 314 E HN 0.533 nan 8.360 nan 0.000 0.452 315 S N -0.718 115.063 115.700 0.135 0.000 2.387 315 S HA -0.184 4.278 4.470 -0.014 0.000 0.230 315 S C 2.120 176.768 174.600 0.079 0.000 1.035 315 S CA 1.416 59.668 58.200 0.087 0.000 1.014 315 S CB -0.758 62.499 63.200 0.096 0.000 0.836 315 S HN 0.119 nan 8.310 nan 0.000 0.466 316 V N 2.240 122.237 119.914 0.138 0.000 2.307 316 V HA -0.121 3.990 4.120 -0.014 0.000 0.245 316 V C 2.735 178.875 176.094 0.077 0.000 1.045 316 V CA 1.965 64.334 62.300 0.115 0.000 1.024 316 V CB -0.706 31.235 31.823 0.196 0.000 0.651 316 V HN 0.475 nan 8.190 nan 0.000 0.449 317 K N -0.176 120.277 120.400 0.088 0.000 2.063 317 K HA -0.172 4.139 4.320 -0.014 0.000 0.208 317 K C 2.068 178.689 176.600 0.035 0.000 1.048 317 K CA 1.542 57.866 56.287 0.062 0.000 0.928 317 K CB -0.330 32.212 32.500 0.071 0.000 0.713 317 K HN 0.355 nan 8.250 nan 0.000 0.442 318 L N 0.421 121.662 121.223 0.030 0.000 2.072 318 L HA -0.150 4.181 4.340 -0.014 0.000 0.205 318 L C 2.372 179.240 176.870 -0.002 0.000 1.079 318 L CA 0.382 55.223 54.840 0.003 0.000 0.752 318 L CB -0.427 41.624 42.059 -0.013 0.000 0.906 318 L HN 0.151 nan 8.230 nan 0.000 0.436 319 L N -0.183 121.039 121.223 -0.001 0.000 2.079 319 L HA -0.259 4.073 4.340 -0.014 0.000 0.210 319 L C 2.499 179.365 176.870 -0.006 0.000 1.081 319 L CA 1.788 56.620 54.840 -0.012 0.000 0.752 319 L CB -0.567 41.474 42.059 -0.030 0.000 0.896 319 L HN 0.247 nan 8.230 nan 0.000 0.433 320 Q N -0.540 119.264 119.800 0.005 0.000 2.135 320 Q HA -0.285 4.046 4.340 -0.014 0.000 0.204 320 Q C 2.304 178.305 176.000 0.003 0.000 0.981 320 Q CA 2.110 57.917 55.803 0.008 0.000 0.856 320 Q CB -0.137 28.612 28.738 0.019 0.000 0.902 320 Q HN 0.523 nan 8.270 nan 0.000 0.425 321 K N 0.374 120.775 120.400 0.000 0.000 2.148 321 K HA -0.098 4.214 4.320 -0.014 0.000 0.204 321 K C 1.771 178.367 176.600 -0.007 0.000 1.050 321 K CA 0.819 57.103 56.287 -0.004 0.000 0.942 321 K CB 0.065 32.560 32.500 -0.009 0.000 0.724 321 K HN 0.157 nan 8.250 nan 0.000 0.446 322 I N 0.493 121.058 120.570 -0.008 0.000 2.252 322 I HA -0.246 3.916 4.170 -0.014 0.000 0.245 322 I C 1.689 177.800 176.117 -0.010 0.000 1.102 322 I CA 0.516 61.810 61.300 -0.010 0.000 1.385 322 I CB -0.068 37.925 38.000 -0.012 0.000 1.064 322 I HN 0.142 nan 8.210 nan 0.000 0.414 323 L N 0.507 121.725 121.223 -0.009 0.000 2.141 323 L HA -0.167 4.164 4.340 -0.014 0.000 0.209 323 L C 2.335 179.202 176.870 -0.005 0.000 1.094 323 L CA 1.743 56.579 54.840 -0.007 0.000 0.763 323 L CB -0.945 41.110 42.059 -0.006 0.000 0.908 323 L HN 0.245 nan 8.230 nan 0.000 0.437 324 E N -0.791 119.407 120.200 -0.003 0.000 2.107 324 E HA -0.155 4.186 4.350 -0.014 0.000 0.191 324 E C 1.783 178.381 176.600 -0.004 0.000 0.982 324 E CA 1.024 57.423 56.400 -0.003 0.000 0.809 324 E CB 0.054 29.753 29.700 -0.001 0.000 0.756 324 E HN 0.538 nan 8.360 nan 0.000 0.459 325 E N 0.049 120.245 120.200 -0.006 0.000 2.447 325 E HA 0.018 4.359 4.350 -0.014 0.000 0.195 325 E C 0.009 176.605 176.600 -0.007 0.000 1.028 325 E CA 0.086 56.482 56.400 -0.007 0.000 0.876 325 E CB 0.539 30.235 29.700 -0.008 0.000 0.885 325 E HN 0.019 nan 8.360 nan 0.000 0.500 326 D N 0.231 120.626 120.400 -0.008 0.000 2.649 326 D HA 0.074 4.706 4.640 -0.014 0.000 0.249 326 D C 0.210 176.505 176.300 -0.008 0.000 1.112 326 D CA -0.118 53.877 54.000 -0.009 0.000 0.850 326 D CB 1.497 42.291 40.800 -0.010 0.000 1.399 326 D HN -0.065 nan 8.370 nan 0.000 0.503 327 E N 1.907 122.102 120.200 -0.008 0.000 2.230 327 E HA 0.031 4.373 4.350 -0.014 0.000 0.192 327 E C 0.458 177.053 176.600 -0.008 0.000 0.987 327 E CA 0.128 56.524 56.400 -0.007 0.000 0.841 327 E CB 0.566 30.263 29.700 -0.006 0.000 0.783 327 E HN 0.223 nan 8.360 nan 0.000 0.481 328 R N 1.941 122.435 120.500 -0.010 0.000 2.811 328 R HA 0.078 4.409 4.340 -0.014 0.000 0.265 328 R C 0.277 176.569 176.300 -0.014 0.000 1.026 328 R CA 0.359 56.452 56.100 -0.011 0.000 1.142 328 R CB 0.424 30.716 30.300 -0.012 0.000 1.027 328 R HN -0.050 nan 8.270 nan 0.000 0.465 329 K N 1.752 122.143 120.400 -0.014 0.000 2.270 329 K HA 0.216 4.528 4.320 -0.014 0.000 0.276 329 K C -0.030 176.554 176.600 -0.026 0.000 1.023 329 K CA -0.112 56.164 56.287 -0.018 0.000 0.955 329 K CB 0.726 33.217 32.500 -0.015 0.000 0.975 329 K HN 0.372 nan 8.250 nan 0.000 0.471 330 I N 2.909 123.457 120.570 -0.036 0.000 2.353 330 I HA 0.178 4.340 4.170 -0.014 0.000 0.293 330 I C 1.401 177.476 176.117 -0.070 0.000 0.992 330 I CA -0.149 61.121 61.300 -0.050 0.000 1.268 330 I CB 1.484 39.451 38.000 -0.055 0.000 1.387 330 I HN 0.704 nan 8.210 nan 0.000 0.478 331 R N 5.076 125.534 120.500 -0.071 0.000 2.164 331 R HA 0.292 4.624 4.340 -0.014 0.000 0.198 331 R C 0.360 176.587 176.300 -0.122 0.000 1.028 331 R CA 0.182 56.231 56.100 -0.085 0.000 1.083 331 R CB 0.640 30.909 30.300 -0.051 0.000 1.026 331 R HN 0.548 nan 8.270 nan 0.000 0.514 332 R N 0.291 120.732 120.500 -0.098 0.000 2.621 332 R HA 0.411 4.742 4.340 -0.014 0.000 0.292 332 R C -1.538 174.711 176.300 -0.086 0.000 0.969 332 R CA -0.758 55.280 56.100 -0.103 0.000 0.887 332 R CB 2.229 32.493 30.300 -0.061 0.000 1.180 332 R HN 0.031 nan 8.270 nan 0.000 0.450 333 I N 0.479 120.995 120.570 -0.090 0.000 2.785 333 I HA 0.795 4.956 4.170 -0.014 0.000 0.302 333 I C -0.409 175.703 176.117 -0.008 0.000 1.069 333 I CA -0.175 61.094 61.300 -0.051 0.000 1.045 333 I CB 2.377 40.339 38.000 -0.063 0.000 1.236 333 I HN 0.728 nan 8.210 nan 0.000 0.429 334 G N 3.696 112.499 108.800 0.005 0.000 2.441 334 G HA2 0.547 4.499 3.960 -0.014 0.000 0.294 334 G HA3 0.547 4.499 3.960 -0.014 0.000 0.294 334 G C -2.287 172.630 174.900 0.028 0.000 1.393 334 G CA -0.283 44.838 45.100 0.036 0.000 0.796 334 G HN 0.739 nan 8.290 nan 0.000 0.494 335 V N -0.663 119.283 119.914 0.054 0.000 3.007 335 V HA 0.961 5.073 4.120 -0.014 0.000 0.311 335 V C -1.120 174.972 176.094 -0.004 0.000 1.120 335 V CA -1.034 61.264 62.300 -0.004 0.000 0.980 335 V CB 2.270 34.110 31.823 0.030 0.000 1.033 335 V HN 1.085 nan 8.190 nan 0.000 0.429 336 R N 3.451 123.859 120.500 -0.154 0.000 2.515 336 R HA 0.607 4.938 4.340 -0.014 0.000 0.291 336 R C -2.163 174.020 176.300 -0.195 0.000 1.046 336 R CA -0.247 55.818 56.100 -0.059 0.000 0.914 336 R CB 1.386 31.662 30.300 -0.041 0.000 1.191 336 R HN 0.569 nan 8.270 nan 0.000 0.435 337 F N 2.716 122.730 119.950 0.107 0.000 2.443 337 F HA 0.648 5.166 4.527 -0.015 0.000 0.335 337 F C 0.331 176.076 175.800 -0.091 0.000 1.104 337 F CA 0.024 58.073 58.000 0.082 0.000 1.013 337 F CB 2.214 41.287 39.000 0.123 0.000 1.136 337 F HN 0.675 nan 8.300 nan 0.000 0.470 338 S N 0.332 115.973 115.700 -0.098 0.000 2.752 338 S HA 0.547 5.009 4.470 -0.014 0.000 0.284 338 S C -1.090 173.191 174.600 -0.532 0.000 1.189 338 S CA -1.551 56.352 58.200 -0.495 0.000 0.835 338 S CB 1.466 64.540 63.200 -0.210 0.000 1.192 338 S HN 0.560 nan 8.310 nan 0.000 0.506 339 K N 0.413 120.525 120.400 -0.479 0.000 4.007 339 K HA -0.152 4.159 4.320 -0.014 0.000 0.279 339 K C -1.250 175.248 176.600 -0.169 0.000 0.919 339 K CA 0.292 56.435 56.287 -0.240 0.000 0.800 339 K CB -1.759 30.696 32.500 -0.076 0.000 1.572 339 K HN 0.404 nan 8.250 nan 0.000 0.443 340 F N 1.204 121.190 119.950 0.061 0.000 2.471 340 F HA 0.204 4.722 4.527 -0.015 0.000 0.353 340 F C 1.877 177.701 175.800 0.040 0.000 1.113 340 F CA -0.825 57.202 58.000 0.045 0.000 1.262 340 F CB 0.270 39.285 39.000 0.025 0.000 1.146 340 F HN 0.099 nan 8.300 nan 0.000 0.578 341 I N 0.000 120.716 120.570 0.243 0.000 2.984 341 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 341 I CA 0.000 61.388 61.300 0.146 0.000 1.566 341 I CB 0.000 38.069 38.000 0.114 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494