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 3gim_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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.931 174.900 0.052 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 I N 1.840 122.454 120.570 0.074 0.000 2.499 2 I HA 0.443 4.609 4.170 -0.005 0.000 0.288 2 I C -0.351 175.865 176.117 0.165 0.000 1.048 2 I CA -1.173 60.212 61.300 0.141 0.000 1.062 2 I CB 2.521 40.589 38.000 0.114 0.000 1.238 2 I HN 0.232 nan 8.210 nan 0.000 0.426 3 V N 6.907 126.949 119.914 0.213 0.000 2.398 3 V HA 0.429 4.545 4.120 -0.005 0.000 0.286 3 V C -0.286 175.954 176.094 0.243 0.000 1.026 3 V CA -0.607 61.833 62.300 0.233 0.000 0.868 3 V CB 1.913 33.900 31.823 0.273 0.000 0.982 3 V HN 0.496 nan 8.190 nan 0.000 0.443 4 L N 5.840 127.195 121.223 0.219 0.000 2.307 4 L HA 0.723 5.060 4.340 -0.005 0.000 0.284 4 L C -1.261 175.733 176.870 0.206 0.000 1.023 4 L CA -0.403 54.544 54.840 0.179 0.000 0.810 4 L CB 1.422 43.543 42.059 0.104 0.000 1.231 4 L HN 0.620 nan 8.230 nan 0.000 0.423 5 F N 5.419 125.356 119.950 -0.021 0.000 2.532 5 F HA 0.761 5.285 4.527 -0.005 0.000 0.321 5 F C -1.368 174.332 175.800 -0.166 0.000 1.089 5 F CA -0.586 57.309 58.000 -0.175 0.000 0.926 5 F CB 1.916 40.746 39.000 -0.283 0.000 1.168 5 F HN 0.159 nan 8.300 nan 0.000 0.459 6 V N 4.371 123.574 119.914 -1.186 0.000 2.638 6 V HA 0.436 4.552 4.120 -0.005 0.000 0.306 6 V C -1.524 173.853 176.094 -1.196 0.000 1.052 6 V CA -0.672 61.131 62.300 -0.829 0.000 0.885 6 V CB 1.751 33.360 31.823 -0.357 0.000 0.999 6 V HN 0.722 nan 8.190 nan 0.000 0.424 7 D N 3.015 122.980 120.400 -0.725 0.000 2.855 7 D HA 0.475 5.111 4.640 -0.005 0.000 0.241 7 D C -0.835 175.316 176.300 -0.247 0.000 1.277 7 D CA -0.365 53.269 54.000 -0.610 0.000 0.918 7 D CB 1.480 42.091 40.800 -0.315 0.000 1.462 7 D HN 0.127 nan 8.370 nan 0.000 0.559 8 F N 1.061 120.842 119.950 -0.281 0.000 2.444 8 F HA 0.264 4.788 4.527 -0.005 0.000 0.331 8 F C 1.278 177.034 175.800 -0.073 0.000 1.167 8 F CA -0.527 57.341 58.000 -0.220 0.000 1.262 8 F CB 0.215 38.972 39.000 -0.405 0.000 1.196 8 F HN 0.117 nan 8.300 nan 0.000 0.583 9 D N 0.867 121.367 120.400 0.166 0.000 2.225 9 D HA 0.121 4.758 4.640 -0.005 0.000 0.248 9 D C -0.139 176.194 176.300 0.056 0.000 1.096 9 D CA -0.128 53.988 54.000 0.193 0.000 0.863 9 D CB 0.332 41.262 40.800 0.216 0.000 1.156 9 D HN 0.578 nan 8.370 nan 0.000 0.450 10 Y N 0.630 121.076 120.300 0.243 0.000 3.015 10 Y HA -0.347 4.200 4.550 -0.006 0.000 0.216 10 Y C 0.609 176.622 175.900 0.187 0.000 1.134 10 Y CA -0.451 57.735 58.100 0.143 0.000 0.783 10 Y CB -1.932 36.587 38.460 0.099 0.000 1.133 10 Y HN 0.290 nan 8.280 nan 0.000 0.422 11 F N 2.405 122.334 119.950 -0.035 0.000 2.010 11 F HA -0.249 4.274 4.527 -0.006 0.000 0.296 11 F C 2.086 177.882 175.800 -0.006 0.000 1.146 11 F CA 1.717 59.719 58.000 0.003 0.000 1.181 11 F CB -0.909 38.204 39.000 0.188 0.000 0.965 11 F HN 0.407 nan 8.300 nan 0.000 0.480 12 Y N 0.574 120.547 120.300 -0.546 0.000 2.151 12 Y HA -0.188 4.359 4.550 -0.004 0.000 0.284 12 Y C 2.687 178.243 175.900 -0.572 0.000 1.166 12 Y CA 0.884 58.342 58.100 -1.069 0.000 1.163 12 Y CB -1.858 36.051 38.460 -0.919 0.000 0.974 12 Y HN 0.194 nan 8.280 nan 0.000 0.511 13 A N -0.411 122.389 122.820 -0.034 0.000 1.873 13 A HA -0.223 4.094 4.320 -0.005 0.000 0.215 13 A C 2.301 179.933 177.584 0.079 0.000 1.186 13 A CA 1.601 53.701 52.037 0.106 0.000 0.616 13 A CB -0.808 18.373 19.000 0.301 0.000 0.823 13 A HN 0.484 nan 8.150 nan 0.000 0.442 14 Q N -0.204 119.522 119.800 -0.124 0.000 2.061 14 Q HA -0.154 4.183 4.340 -0.005 0.000 0.204 14 Q C 2.123 178.055 176.000 -0.114 0.000 0.984 14 Q CA 2.099 57.745 55.803 -0.262 0.000 0.846 14 Q CB -0.282 28.077 28.738 -0.631 0.000 0.902 14 Q HN 0.460 nan 8.270 nan 0.000 0.421 15 V N 1.561 121.360 119.914 -0.192 0.000 2.282 15 V HA -0.286 3.830 4.120 -0.005 0.000 0.249 15 V C 2.247 178.335 176.094 -0.010 0.000 1.057 15 V CA 2.093 64.314 62.300 -0.132 0.000 1.032 15 V CB -0.637 31.049 31.823 -0.229 0.000 0.645 15 V HN 0.382 nan 8.190 nan 0.000 0.447 16 E N -0.139 120.079 120.200 0.030 0.000 2.110 16 E HA -0.243 4.104 4.350 -0.005 0.000 0.193 16 E C 2.220 178.854 176.600 0.057 0.000 0.988 16 E CA 1.216 57.662 56.400 0.076 0.000 0.804 16 E CB -0.244 29.520 29.700 0.108 0.000 0.745 16 E HN 0.699 nan 8.360 nan 0.000 0.458 17 E N 0.396 120.635 120.200 0.065 0.000 2.130 17 E HA -0.159 4.188 4.350 -0.005 0.000 0.196 17 E C 2.163 178.792 176.600 0.047 0.000 0.998 17 E CA 1.039 57.484 56.400 0.075 0.000 0.806 17 E CB 0.066 29.844 29.700 0.129 0.000 0.738 17 E HN 0.012 nan 8.360 nan 0.000 0.459 18 V N 0.703 120.634 119.914 0.027 0.000 2.427 18 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 18 V C 1.901 178.005 176.094 0.016 0.000 1.051 18 V CA 1.179 63.489 62.300 0.016 0.000 1.048 18 V CB -0.173 31.650 31.823 0.001 0.000 0.666 18 V HN 0.243 nan 8.190 nan 0.000 0.456 19 L N -0.136 121.098 121.223 0.018 0.000 2.418 19 L HA 0.161 4.498 4.340 -0.005 0.000 0.218 19 L C 1.031 177.911 176.870 0.018 0.000 1.125 19 L CA 1.180 56.029 54.840 0.014 0.000 0.835 19 L CB -0.752 41.314 42.059 0.012 0.000 0.953 19 L HN 0.385 nan 8.230 nan 0.000 0.454 20 N N -1.093 117.622 118.700 0.026 0.000 2.697 20 N HA 0.201 4.937 4.740 -0.005 0.000 0.253 20 N C -2.252 173.277 175.510 0.032 0.000 1.604 20 N CA -1.283 51.783 53.050 0.027 0.000 0.772 20 N CB 0.882 39.386 38.487 0.028 0.000 1.267 20 N HN -0.167 nan 8.380 nan 0.000 0.510 21 P HA -0.108 nan 4.420 nan 0.000 0.231 21 P C 1.095 178.415 177.300 0.032 0.000 1.154 21 P CA 0.998 64.118 63.100 0.034 0.000 0.762 21 P CB 0.134 31.850 31.700 0.027 0.000 0.790 22 S N -1.622 114.095 115.700 0.028 0.000 2.428 22 S HA -0.083 4.384 4.470 -0.005 0.000 0.230 22 S C 1.690 176.306 174.600 0.027 0.000 1.014 22 S CA 0.729 58.943 58.200 0.025 0.000 0.957 22 S CB -1.158 62.055 63.200 0.020 0.000 0.784 22 S HN -0.031 nan 8.310 nan 0.000 0.499 23 L N 1.472 122.715 121.223 0.032 0.000 2.083 23 L HA 0.209 4.546 4.340 -0.005 0.000 0.209 23 L C 1.308 178.202 176.870 0.040 0.000 1.083 23 L CA 1.081 55.941 54.840 0.033 0.000 0.752 23 L CB -1.358 40.725 42.059 0.041 0.000 0.899 23 L HN 0.334 nan 8.230 nan 0.000 0.433 24 K N 0.341 120.771 120.400 0.051 0.000 2.504 24 K HA 0.223 4.540 4.320 -0.005 0.000 0.278 24 K C 1.175 177.802 176.600 0.044 0.000 1.025 24 K CA 1.111 57.434 56.287 0.060 0.000 1.093 24 K CB -0.164 32.372 32.500 0.060 0.000 0.873 24 K HN 0.354 nan 8.250 nan 0.000 0.483 25 G N 2.990 111.816 108.800 0.044 0.000 2.194 25 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.236 25 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.236 25 G C -0.384 174.534 174.900 0.030 0.000 0.987 25 G CA 0.593 45.714 45.100 0.034 0.000 0.635 25 G HN 0.773 nan 8.290 nan 0.000 0.520 26 K N -0.238 120.176 120.400 0.024 0.000 2.400 26 K HA 0.748 5.065 4.320 -0.005 0.000 0.246 26 K C -3.311 173.285 176.600 -0.006 0.000 0.995 26 K CA -2.379 53.916 56.287 0.013 0.000 0.840 26 K CB 2.574 35.076 32.500 0.003 0.000 1.293 26 K HN -0.041 nan 8.250 nan 0.000 0.445 27 P HA 0.043 nan 4.420 nan 0.000 0.267 27 P C -1.109 176.126 177.300 -0.107 0.000 1.205 27 P CA -0.345 62.719 63.100 -0.060 0.000 0.765 27 P CB 0.733 32.374 31.700 -0.100 0.000 0.828 28 V N 4.753 124.602 119.914 -0.109 0.000 2.638 28 V HA 0.376 4.493 4.120 -0.005 0.000 0.306 28 V C -0.240 175.765 176.094 -0.149 0.000 1.052 28 V CA -0.588 61.641 62.300 -0.117 0.000 0.885 28 V CB 2.502 34.313 31.823 -0.019 0.000 0.999 28 V HN 0.182 nan 8.190 nan 0.000 0.424 29 V N 5.068 124.845 119.914 -0.229 0.000 2.588 29 V HA 0.556 4.673 4.120 -0.005 0.000 0.304 29 V C -0.485 175.586 176.094 -0.038 0.000 1.042 29 V CA -0.708 61.484 62.300 -0.179 0.000 0.877 29 V CB 2.197 33.817 31.823 -0.337 0.000 0.996 29 V HN 0.569 nan 8.190 nan 0.000 0.425 30 V N 3.641 123.566 119.914 0.019 0.000 2.384 30 V HA 0.456 4.573 4.120 -0.005 0.000 0.287 30 V C -0.150 175.977 176.094 0.056 0.000 1.020 30 V CA -0.294 62.059 62.300 0.090 0.000 0.850 30 V CB 1.403 33.304 31.823 0.130 0.000 0.987 30 V HN 1.048 nan 8.190 nan 0.000 0.436 31 C N 4.206 123.521 119.300 0.026 0.000 2.529 31 C HA 0.712 5.169 4.460 -0.005 0.000 0.329 31 C C 0.210 175.071 174.990 -0.216 0.000 1.194 31 C CA -0.912 57.980 59.018 -0.210 0.000 1.779 31 C CB 1.597 28.968 27.740 -0.615 0.000 2.322 31 C HN 0.573 nan 8.230 nan 0.000 0.500 32 V N 2.363 122.120 119.914 -0.263 0.000 2.257 32 V HA 0.267 4.384 4.120 -0.005 0.000 0.269 32 V C -0.628 175.340 176.094 -0.210 0.000 1.040 32 V CA -0.043 62.188 62.300 -0.115 0.000 0.813 32 V CB -0.555 31.250 31.823 -0.030 0.000 1.065 32 V HN 0.679 nan 8.190 nan 0.000 0.457 33 F N 2.930 122.884 119.950 0.007 0.000 2.472 33 F HA 0.190 4.714 4.527 -0.004 0.000 0.364 33 F C 1.793 177.565 175.800 -0.046 0.000 1.090 33 F CA 0.186 58.163 58.000 -0.038 0.000 1.188 33 F CB 1.456 40.437 39.000 -0.031 0.000 1.105 33 F HN 0.571 nan 8.300 nan 0.000 0.536 34 S N 1.491 117.222 115.700 0.052 0.000 2.446 34 S HA 0.213 4.680 4.470 -0.005 0.000 0.225 34 S C 1.806 176.420 174.600 0.024 0.000 1.016 34 S CA 0.413 58.620 58.200 0.012 0.000 0.943 34 S CB -0.097 63.070 63.200 -0.055 0.000 0.786 34 S HN 1.185 nan 8.310 nan 0.000 0.508 35 G N 1.553 110.361 108.800 0.013 0.000 2.217 35 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.246 35 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.246 35 G C 1.083 175.991 174.900 0.013 0.000 0.990 35 G CA 0.310 45.422 45.100 0.021 0.000 0.627 35 G HN 0.373 nan 8.290 nan 0.000 0.522 36 R N -0.210 120.269 120.500 -0.035 0.000 2.080 36 R HA 0.086 4.423 4.340 -0.005 0.000 0.236 36 R C 1.267 177.681 176.300 0.190 0.000 1.137 36 R CA 2.119 58.253 56.100 0.057 0.000 0.943 36 R CB -0.410 29.920 30.300 0.049 0.000 0.846 36 R HN 0.840 nan 8.270 nan 0.000 0.431 37 F N -2.461 117.517 119.950 0.047 0.000 2.745 37 F HA 0.346 4.869 4.527 -0.007 0.000 0.316 37 F C -0.608 175.223 175.800 0.052 0.000 1.155 37 F CA -1.500 56.523 58.000 0.038 0.000 0.937 37 F CB 0.710 39.724 39.000 0.025 0.000 1.361 37 F HN -0.229 nan 8.300 nan 0.000 0.472 38 E N 1.302 121.637 120.200 0.224 0.000 2.491 38 E HA 0.049 4.396 4.350 -0.005 0.000 0.250 38 E C -0.707 175.961 176.600 0.114 0.000 1.061 38 E CA 1.023 57.491 56.400 0.115 0.000 0.942 38 E CB -0.262 29.505 29.700 0.112 0.000 0.957 38 E HN 0.713 nan 8.360 nan 0.000 0.480 39 D N 1.696 122.130 120.400 0.057 0.000 2.954 39 D HA -0.162 4.475 4.640 -0.005 0.000 0.200 39 D C -0.350 175.839 176.300 -0.185 0.000 1.022 39 D CA 1.223 55.271 54.000 0.079 0.000 1.003 39 D CB -1.545 39.305 40.800 0.083 0.000 1.073 39 D HN 0.517 nan 8.370 nan 0.000 0.438 40 S N -0.049 115.262 115.700 -0.649 0.000 2.562 40 S HA 0.551 5.017 4.470 -0.005 0.000 0.281 40 S C 0.831 175.216 174.600 -0.358 0.000 1.333 40 S CA 0.838 58.484 58.200 -0.923 0.000 1.052 40 S CB 2.035 64.304 63.200 -1.552 0.000 0.884 40 S HN 1.108 nan 8.310 nan 0.000 0.506 41 G N 0.884 109.533 108.800 -0.252 0.000 2.343 41 G HA2 0.527 4.483 3.960 -0.005 0.000 0.465 41 G HA3 0.527 4.483 3.960 -0.005 0.000 0.465 41 G C -0.745 174.057 174.900 -0.164 0.000 1.282 41 G CA -0.372 44.616 45.100 -0.186 0.000 0.996 41 G HN 1.692 nan 8.290 nan 0.000 0.521 42 A N -1.282 121.448 122.820 -0.150 0.000 2.435 42 A HA 0.924 5.241 4.320 -0.005 0.000 0.296 42 A C -0.077 177.434 177.584 -0.122 0.000 1.147 42 A CA -0.278 51.694 52.037 -0.108 0.000 0.775 42 A CB 1.732 20.695 19.000 -0.063 0.000 1.340 42 A HN 1.864 nan 8.150 nan 0.000 0.427 43 V N 0.713 120.580 119.914 -0.078 0.000 2.649 43 V HA 0.423 4.540 4.120 -0.005 0.000 0.292 43 V C 1.232 177.291 176.094 -0.059 0.000 1.055 43 V CA 0.770 63.033 62.300 -0.062 0.000 1.023 43 V CB 1.214 33.017 31.823 -0.033 0.000 0.992 43 V HN 1.176 nan 8.190 nan 0.000 0.480 44 A N 3.420 126.210 122.820 -0.051 0.000 2.197 44 A HA 0.496 4.813 4.320 -0.005 0.000 0.210 44 A C 0.772 178.264 177.584 -0.153 0.000 1.180 44 A CA 0.817 52.807 52.037 -0.078 0.000 0.846 44 A CB 0.514 19.512 19.000 -0.004 0.000 0.884 44 A HN 0.830 nan 8.150 nan 0.000 0.487 45 T N -2.652 111.839 114.554 -0.105 0.000 2.820 45 T HA 0.508 4.854 4.350 -0.005 0.000 0.326 45 T C -2.000 172.660 174.700 -0.068 0.000 1.856 45 T CA 0.200 62.232 62.100 -0.113 0.000 1.023 45 T CB 0.652 69.416 68.868 -0.173 0.000 1.810 45 T HN 1.453 nan 8.240 nan 0.000 0.514 46 A N 2.358 125.130 122.820 -0.081 0.000 2.594 46 A HA 0.763 5.080 4.320 -0.005 0.000 0.295 46 A C -0.680 176.817 177.584 -0.145 0.000 1.071 46 A CA -0.721 51.263 52.037 -0.089 0.000 0.685 46 A CB 1.300 20.234 19.000 -0.109 0.000 1.285 46 A HN 1.101 nan 8.150 nan 0.000 0.405 47 N N 0.046 118.658 118.700 -0.146 0.000 2.354 47 N HA 0.192 4.929 4.740 -0.005 0.000 0.246 47 N C 0.373 175.649 175.510 -0.390 0.000 1.285 47 N CA 0.031 52.855 53.050 -0.376 0.000 0.925 47 N CB -0.124 38.168 38.487 -0.325 0.000 1.174 47 N HN 0.578 nan 8.380 nan 0.000 0.478 48 Y N -0.721 119.306 120.300 -0.455 0.000 2.241 48 Y HA -0.169 4.378 4.550 -0.005 0.000 0.286 48 Y C 1.895 177.715 175.900 -0.133 0.000 1.166 48 Y CA 1.623 59.575 58.100 -0.246 0.000 1.203 48 Y CB -0.221 38.093 38.460 -0.245 0.000 0.977 48 Y HN 0.599 nan 8.280 nan 0.000 0.529 49 E N -0.200 120.004 120.200 0.006 0.000 2.077 49 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 49 E C 2.350 179.027 176.600 0.127 0.000 0.989 49 E CA 1.289 57.728 56.400 0.065 0.000 0.800 49 E CB -0.494 29.236 29.700 0.050 0.000 0.746 49 E HN 0.427 nan 8.360 nan 0.000 0.452 50 A N 0.587 123.425 122.820 0.030 0.000 1.968 50 A HA -0.088 4.229 4.320 -0.005 0.000 0.217 50 A C 1.941 179.565 177.584 0.065 0.000 1.169 50 A CA 0.958 53.025 52.037 0.050 0.000 0.638 50 A CB -0.210 18.750 19.000 -0.066 0.000 0.812 50 A HN 0.058 nan 8.150 nan 0.000 0.446 51 R N 0.039 120.508 120.500 -0.053 0.000 2.189 51 R HA -0.059 4.278 4.340 -0.005 0.000 0.223 51 R C 1.683 177.953 176.300 -0.051 0.000 1.092 51 R CA 1.038 57.084 56.100 -0.091 0.000 0.989 51 R CB -0.138 30.017 30.300 -0.241 0.000 0.876 51 R HN 0.404 nan 8.270 nan 0.000 0.457 52 K N 0.264 120.626 120.400 -0.065 0.000 2.103 52 K HA -0.128 4.189 4.320 -0.005 0.000 0.207 52 K C 1.579 177.987 176.600 -0.320 0.000 1.048 52 K CA 1.377 57.517 56.287 -0.245 0.000 0.930 52 K CB -0.211 32.023 32.500 -0.443 0.000 0.716 52 K HN 0.227 nan 8.250 nan 0.000 0.444 53 F N -0.104 119.832 119.950 -0.024 0.000 2.797 53 F HA 0.180 4.703 4.527 -0.006 0.000 0.302 53 F C 1.407 177.198 175.800 -0.014 0.000 1.130 53 F CA 0.512 58.504 58.000 -0.014 0.000 1.387 53 F CB 0.429 39.423 39.000 -0.009 0.000 1.107 53 F HN 0.264 nan 8.300 nan 0.000 0.577 54 G N -0.172 108.688 108.800 0.102 0.000 2.192 54 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.193 54 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.193 54 G C -0.253 174.669 174.900 0.036 0.000 0.999 54 G CA -0.261 44.869 45.100 0.051 0.000 0.659 54 G HN 0.048 nan 8.290 nan 0.000 0.503 55 V N 2.860 122.799 119.914 0.042 0.000 2.368 55 V HA 0.604 4.721 4.120 -0.005 0.000 0.266 55 V C 0.479 176.551 176.094 -0.037 0.000 1.045 55 V CA 0.371 62.680 62.300 0.015 0.000 0.899 55 V CB 0.871 32.708 31.823 0.024 0.000 1.006 55 V HN 0.609 nan 8.190 nan 0.000 0.470 56 K N 3.508 123.883 120.400 -0.040 0.000 2.512 56 K HA 0.869 5.186 4.320 -0.005 0.000 0.263 56 K C -0.471 176.093 176.600 -0.060 0.000 0.966 56 K CA -0.924 55.322 56.287 -0.070 0.000 0.851 56 K CB 2.222 34.682 32.500 -0.067 0.000 1.395 56 K HN 0.525 nan 8.250 nan 0.000 0.440 57 A N 0.351 123.124 122.820 -0.077 0.000 2.565 57 A HA 0.382 4.699 4.320 -0.005 0.000 0.237 57 A C 1.258 178.810 177.584 -0.054 0.000 1.053 57 A CA 1.423 53.415 52.037 -0.074 0.000 0.755 57 A CB -1.140 17.803 19.000 -0.095 0.000 0.980 57 A HN 1.380 nan 8.150 nan 0.000 0.506 58 G N 1.285 110.057 108.800 -0.047 0.000 2.313 58 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.215 58 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.215 58 G C 0.479 175.362 174.900 -0.027 0.000 1.023 58 G CA 0.120 45.199 45.100 -0.035 0.000 0.626 58 G HN 1.943 nan 8.290 nan 0.000 0.503 59 I N 0.623 121.180 120.570 -0.023 0.000 2.779 59 I HA 0.598 4.765 4.170 -0.005 0.000 0.285 59 I C -2.139 173.968 176.117 -0.016 0.000 1.134 59 I CA -2.013 59.280 61.300 -0.012 0.000 1.398 59 I CB 0.471 38.471 38.000 -0.001 0.000 1.404 59 I HN -0.049 nan 8.210 nan 0.000 0.587 60 P HA 0.131 nan 4.420 nan 0.000 0.266 60 P C 0.678 177.967 177.300 -0.019 0.000 1.195 60 P CA 0.140 63.232 63.100 -0.013 0.000 0.768 60 P CB 0.559 32.268 31.700 0.014 0.000 0.838 61 I N 2.341 122.876 120.570 -0.058 0.000 2.423 61 I HA -0.224 3.943 4.170 -0.005 0.000 0.254 61 I C 2.020 178.107 176.117 -0.050 0.000 1.151 61 I CA 1.309 62.564 61.300 -0.075 0.000 1.421 61 I CB -0.491 37.401 38.000 -0.180 0.000 1.079 61 I HN 0.249 nan 8.210 nan 0.000 0.431 62 V N -1.621 118.289 119.914 -0.007 0.000 2.379 62 V HA -0.127 3.990 4.120 -0.005 0.000 0.245 62 V C 2.305 178.409 176.094 0.016 0.000 1.044 62 V CA 1.253 63.562 62.300 0.016 0.000 1.036 62 V CB -0.786 31.083 31.823 0.078 0.000 0.664 62 V HN 0.260 nan 8.190 nan 0.000 0.453 63 E N 1.707 121.922 120.200 0.025 0.000 2.097 63 E HA -0.187 4.160 4.350 -0.005 0.000 0.196 63 E C 2.369 178.995 176.600 0.043 0.000 1.000 63 E CA 1.924 58.342 56.400 0.030 0.000 0.804 63 E CB -0.774 28.942 29.700 0.027 0.000 0.740 63 E HN 0.718 nan 8.360 nan 0.000 0.454 64 A N 1.282 124.135 122.820 0.056 0.000 1.873 64 A HA -0.158 4.159 4.320 -0.005 0.000 0.215 64 A C 2.131 179.803 177.584 0.146 0.000 1.186 64 A CA 1.615 53.723 52.037 0.119 0.000 0.616 64 A CB -0.324 18.790 19.000 0.191 0.000 0.823 64 A HN 0.117 nan 8.150 nan 0.000 0.442 65 K N -0.296 120.124 120.400 0.032 0.000 2.148 65 K HA -0.113 4.204 4.320 -0.005 0.000 0.204 65 K C 2.138 178.742 176.600 0.008 0.000 1.050 65 K CA 1.453 57.709 56.287 -0.052 0.000 0.942 65 K CB -0.080 32.260 32.500 -0.265 0.000 0.724 65 K HN 0.519 nan 8.250 nan 0.000 0.446 66 K N 0.956 121.364 120.400 0.012 0.000 2.009 66 K HA -0.150 4.167 4.320 -0.005 0.000 0.210 66 K C 1.920 178.538 176.600 0.030 0.000 1.049 66 K CA 1.552 57.850 56.287 0.019 0.000 0.929 66 K CB -0.087 32.425 32.500 0.021 0.000 0.714 66 K HN 0.039 nan 8.250 nan 0.000 0.440 67 I N 0.134 120.732 120.570 0.046 0.000 2.876 67 I HA -0.043 4.124 4.170 -0.005 0.000 0.264 67 I C 0.681 176.815 176.117 0.029 0.000 1.204 67 I CA 0.612 61.942 61.300 0.050 0.000 1.485 67 I CB 0.515 38.556 38.000 0.068 0.000 1.103 67 I HN 0.174 nan 8.210 nan 0.000 0.446 68 L N 1.513 122.761 121.223 0.042 0.000 2.669 68 L HA 0.243 4.580 4.340 -0.005 0.000 0.273 68 L C -1.668 175.251 176.870 0.083 0.000 1.441 68 L CA -0.861 53.969 54.840 -0.017 0.000 0.745 68 L CB 0.724 42.764 42.059 -0.032 0.000 1.044 68 L HN -0.029 nan 8.230 nan 0.000 0.523 69 P HA -0.141 nan 4.420 nan 0.000 0.216 69 P C 0.210 177.592 177.300 0.137 0.000 1.153 69 P CA 1.238 64.394 63.100 0.094 0.000 0.858 69 P CB 0.098 31.815 31.700 0.028 0.000 0.789 70 N N 0.486 119.213 118.700 0.045 0.000 3.188 70 N HA 0.420 5.156 4.740 -0.005 0.000 0.279 70 N C -0.307 175.196 175.510 -0.012 0.000 1.213 70 N CA -0.021 53.045 53.050 0.027 0.000 1.138 70 N CB -0.023 38.456 38.487 -0.013 0.000 1.417 70 N HN 0.174 nan 8.380 nan 0.000 0.526 71 A N -0.363 122.471 122.820 0.024 0.000 2.566 71 A HA 0.626 4.943 4.320 -0.005 0.000 0.292 71 A C -0.599 176.905 177.584 -0.133 0.000 1.112 71 A CA -0.647 51.311 52.037 -0.132 0.000 0.707 71 A CB 1.063 19.875 19.000 -0.313 0.000 1.302 71 A HN 0.083 nan 8.150 nan 0.000 0.409 72 V N 1.093 120.907 119.914 -0.167 0.000 2.508 72 V HA 0.209 4.326 4.120 -0.005 0.000 0.281 72 V C -1.014 174.942 176.094 -0.229 0.000 1.041 72 V CA 0.494 62.743 62.300 -0.085 0.000 1.016 72 V CB -0.406 31.397 31.823 -0.033 0.000 0.984 72 V HN 0.634 nan 8.190 nan 0.000 0.478 73 Y N 5.370 125.717 120.300 0.078 0.000 2.328 73 Y HA 0.642 5.188 4.550 -0.006 0.000 0.333 73 Y C 0.043 176.044 175.900 0.169 0.000 0.958 73 Y CA -0.490 57.681 58.100 0.119 0.000 1.167 73 Y CB 1.383 39.933 38.460 0.150 0.000 1.151 73 Y HN 0.442 nan 8.280 nan 0.000 0.470 74 L N 6.182 127.569 121.223 0.272 0.000 2.342 74 L HA 0.613 4.949 4.340 -0.005 0.000 0.271 74 L C -2.446 174.634 176.870 0.349 0.000 1.008 74 L CA -2.375 52.619 54.840 0.257 0.000 0.818 74 L CB 2.327 44.488 42.059 0.170 0.000 1.296 74 L HN 0.353 nan 8.230 nan 0.000 0.427 75 P HA 0.090 nan 4.420 nan 0.000 0.279 75 P C -0.745 176.717 177.300 0.269 0.000 1.239 75 P CA -0.571 62.778 63.100 0.416 0.000 0.789 75 P CB 1.084 32.949 31.700 0.275 0.000 0.933 76 M N 4.353 124.112 119.600 0.266 0.000 2.246 76 M HA 0.074 4.550 4.480 -0.005 0.000 0.350 76 M C 0.096 176.465 176.300 0.115 0.000 1.406 76 M CA 0.464 55.937 55.300 0.289 0.000 1.089 76 M CB 0.044 32.831 32.600 0.311 0.000 1.782 76 M HN 0.217 nan 8.290 nan 0.000 0.457 77 R N 4.533 124.961 120.500 -0.119 0.000 3.301 77 R HA 0.150 4.487 4.340 -0.005 0.000 0.286 77 R C 0.696 176.506 176.300 -0.815 0.000 1.386 77 R CA -0.343 55.494 56.100 -0.438 0.000 1.607 77 R CB 0.255 30.257 30.300 -0.497 0.000 1.305 77 R HN 0.806 nan 8.270 nan 0.000 0.637 78 K N 1.807 122.024 120.400 -0.305 0.000 2.077 78 K HA -0.287 4.030 4.320 -0.005 0.000 0.213 78 K C 0.891 177.348 176.600 -0.238 0.000 1.051 78 K CA 2.313 58.505 56.287 -0.159 0.000 0.929 78 K CB 0.308 32.837 32.500 0.049 0.000 0.715 78 K HN 0.345 nan 8.250 nan 0.000 0.451 79 E N -0.012 120.068 120.200 -0.201 0.000 2.070 79 E HA -0.197 4.149 4.350 -0.005 0.000 0.197 79 E C 1.983 178.472 176.600 -0.186 0.000 1.004 79 E CA 1.569 57.890 56.400 -0.132 0.000 0.805 79 E CB -0.441 29.203 29.700 -0.093 0.000 0.744 79 E HN 0.075 nan 8.360 nan 0.000 0.451 80 V N 0.630 120.333 119.914 -0.352 0.000 2.343 80 V HA -0.271 3.846 4.120 -0.005 0.000 0.247 80 V C 1.882 177.821 176.094 -0.258 0.000 1.051 80 V CA 1.796 63.902 62.300 -0.324 0.000 1.036 80 V CB -0.664 30.915 31.823 -0.407 0.000 0.654 80 V HN 0.260 nan 8.190 nan 0.000 0.451 81 Y N 0.273 120.436 120.300 -0.227 0.000 2.207 81 Y HA -0.250 4.297 4.550 -0.005 0.000 0.287 81 Y C 2.561 178.459 175.900 -0.003 0.000 1.156 81 Y CA 1.485 59.403 58.100 -0.303 0.000 1.182 81 Y CB -1.063 36.986 38.460 -0.685 0.000 0.979 81 Y HN 0.298 nan 8.280 nan 0.000 0.521 82 Q N 0.496 120.372 119.800 0.126 0.000 2.224 82 Q HA -0.171 4.165 4.340 -0.005 0.000 0.203 82 Q C 1.901 177.985 176.000 0.139 0.000 0.970 82 Q CA 1.528 57.432 55.803 0.168 0.000 0.865 82 Q CB -0.148 28.652 28.738 0.105 0.000 0.922 82 Q HN 0.576 nan 8.270 nan 0.000 0.445 83 Q N -0.998 118.850 119.800 0.079 0.000 2.020 83 Q HA -0.118 4.219 4.340 -0.005 0.000 0.202 83 Q C 2.089 178.148 176.000 0.099 0.000 0.982 83 Q CA 1.879 57.720 55.803 0.064 0.000 0.838 83 Q CB -0.065 28.684 28.738 0.020 0.000 0.899 83 Q HN 0.280 nan 8.270 nan 0.000 0.423 84 V N 0.569 120.562 119.914 0.131 0.000 2.332 84 V HA -0.290 3.827 4.120 -0.005 0.000 0.248 84 V C 2.361 178.593 176.094 0.231 0.000 1.055 84 V CA 1.916 64.317 62.300 0.169 0.000 1.038 84 V CB -0.854 31.090 31.823 0.202 0.000 0.651 84 V HN 0.393 nan 8.190 nan 0.000 0.450 85 S N -0.333 115.598 115.700 0.385 0.000 2.359 85 S HA -0.237 4.230 4.470 -0.005 0.000 0.224 85 S C 2.243 176.956 174.600 0.187 0.000 1.035 85 S CA 2.183 60.580 58.200 0.329 0.000 1.018 85 S CB -0.378 63.050 63.200 0.379 0.000 0.876 85 S HN 0.574 nan 8.310 nan 0.000 0.448 86 S N 0.948 116.738 115.700 0.149 0.000 2.368 86 S HA 0.020 4.487 4.470 -0.005 0.000 0.225 86 S C 1.999 176.640 174.600 0.068 0.000 1.030 86 S CA 0.970 59.228 58.200 0.097 0.000 0.999 86 S CB -0.313 62.933 63.200 0.076 0.000 0.844 86 S HN 0.520 nan 8.310 nan 0.000 0.459 87 R N 0.122 120.655 120.500 0.055 0.000 2.189 87 R HA 0.117 4.454 4.340 -0.005 0.000 0.218 87 R C 1.952 178.256 176.300 0.008 0.000 1.074 87 R CA 0.819 56.934 56.100 0.025 0.000 0.991 87 R CB -0.246 30.063 30.300 0.016 0.000 0.883 87 R HN 0.429 nan 8.270 nan 0.000 0.457 88 I N 0.086 120.656 120.570 -0.001 0.000 2.339 88 I HA -0.195 3.972 4.170 -0.005 0.000 0.245 88 I C 2.054 178.194 176.117 0.039 0.000 1.096 88 I CA 0.652 61.925 61.300 -0.045 0.000 1.408 88 I CB -0.096 37.759 38.000 -0.241 0.000 1.092 88 I HN 0.058 nan 8.210 nan 0.000 0.423 89 M N 0.505 120.160 119.600 0.092 0.000 2.260 89 M HA -0.207 4.270 4.480 -0.005 0.000 0.261 89 M C 1.809 178.146 176.300 0.063 0.000 1.066 89 M CA 1.566 56.924 55.300 0.097 0.000 1.082 89 M CB -1.644 31.015 32.600 0.099 0.000 1.388 89 M HN 0.265 nan 8.290 nan 0.000 0.419 90 N N 0.724 119.450 118.700 0.043 0.000 2.142 90 N HA -0.030 4.707 4.740 -0.005 0.000 0.186 90 N C 1.875 177.391 175.510 0.010 0.000 1.023 90 N CA 1.034 54.098 53.050 0.022 0.000 0.852 90 N CB -0.416 38.077 38.487 0.011 0.000 0.998 90 N HN 0.381 nan 8.380 nan 0.000 0.424 91 L N 0.524 121.757 121.223 0.016 0.000 2.017 91 L HA -0.114 4.223 4.340 -0.005 0.000 0.208 91 L C 2.051 178.957 176.870 0.061 0.000 1.073 91 L CA 0.868 55.717 54.840 0.015 0.000 0.745 91 L CB -0.628 41.460 42.059 0.048 0.000 0.894 91 L HN 0.127 nan 8.230 nan 0.000 0.432 92 L N -0.326 120.966 121.223 0.114 0.000 2.349 92 L HA -0.189 4.147 4.340 -0.005 0.000 0.220 92 L C 2.641 179.582 176.870 0.118 0.000 1.130 92 L CA 1.060 56.001 54.840 0.167 0.000 0.791 92 L CB -0.570 41.564 42.059 0.125 0.000 0.918 92 L HN 0.286 nan 8.230 nan 0.000 0.444 93 R N -0.449 120.082 120.500 0.051 0.000 2.193 93 R HA -0.066 4.271 4.340 -0.005 0.000 0.213 93 R C 2.038 178.321 176.300 -0.028 0.000 1.055 93 R CA 0.404 56.518 56.100 0.024 0.000 0.995 93 R CB -0.067 30.242 30.300 0.015 0.000 0.893 93 R HN 0.392 nan 8.270 nan 0.000 0.459 94 E N 0.544 120.674 120.200 -0.116 0.000 2.038 94 E HA -0.203 4.144 4.350 -0.005 0.000 0.195 94 E C 1.765 178.206 176.600 -0.266 0.000 1.000 94 E CA 1.585 57.819 56.400 -0.276 0.000 0.803 94 E CB -0.300 29.061 29.700 -0.565 0.000 0.750 94 E HN 0.431 nan 8.360 nan 0.000 0.448 95 Y N 0.489 120.797 120.300 0.013 0.000 2.314 95 Y HA 0.067 4.614 4.550 -0.005 0.000 0.293 95 Y C 1.388 177.303 175.900 0.025 0.000 1.129 95 Y CA 0.592 58.702 58.100 0.017 0.000 1.201 95 Y CB 0.322 38.791 38.460 0.015 0.000 0.999 95 Y HN -0.158 nan 8.280 nan 0.000 0.541 96 S N -1.158 114.635 115.700 0.154 0.000 2.543 96 S HA 0.326 4.793 4.470 -0.005 0.000 0.271 96 S C -0.082 174.561 174.600 0.071 0.000 1.148 96 S CA -0.644 57.618 58.200 0.104 0.000 0.914 96 S CB 1.225 64.495 63.200 0.117 0.000 1.096 96 S HN 0.156 nan 8.310 nan 0.000 0.471 97 E N 2.035 122.266 120.200 0.051 0.000 2.385 97 E HA 0.165 4.512 4.350 -0.005 0.000 0.194 97 E C -0.107 176.522 176.600 0.049 0.000 1.013 97 E CA 0.503 56.927 56.400 0.040 0.000 0.866 97 E CB 0.207 29.922 29.700 0.026 0.000 0.832 97 E HN 0.405 nan 8.360 nan 0.000 0.500 98 K N 1.400 121.835 120.400 0.058 0.000 2.219 98 K HA 0.280 4.596 4.320 -0.005 0.000 0.280 98 K C -0.833 175.818 176.600 0.085 0.000 1.104 98 K CA -0.030 56.294 56.287 0.063 0.000 0.925 98 K CB 0.316 32.852 32.500 0.059 0.000 1.261 98 K HN 0.075 nan 8.250 nan 0.000 0.445 99 I N 1.822 122.443 120.570 0.085 0.000 2.582 99 I HA 0.215 4.382 4.170 -0.005 0.000 0.292 99 I C -1.315 174.870 176.117 0.113 0.000 1.066 99 I CA -0.642 60.722 61.300 0.108 0.000 1.053 99 I CB 1.957 40.014 38.000 0.094 0.000 1.241 99 I HN 0.531 nan 8.210 nan 0.000 0.421 100 E N 8.387 128.684 120.200 0.161 0.000 2.186 100 E HA 0.314 4.661 4.350 -0.005 0.000 0.255 100 E C -1.182 175.540 176.600 0.202 0.000 0.881 100 E CA -0.759 55.738 56.400 0.161 0.000 0.752 100 E CB 1.027 30.811 29.700 0.139 0.000 1.176 100 E HN 0.440 nan 8.360 nan 0.000 0.421 101 I N 3.771 124.420 120.570 0.132 0.000 2.556 101 I HA 0.080 4.247 4.170 -0.005 0.000 0.284 101 I C 0.963 177.160 176.117 0.135 0.000 1.114 101 I CA 0.363 61.728 61.300 0.108 0.000 1.418 101 I CB 0.645 38.690 38.000 0.074 0.000 1.394 101 I HN 0.712 nan 8.210 nan 0.000 0.552 102 A N 5.041 127.946 122.820 0.143 0.000 2.070 102 A HA 0.303 4.619 4.320 -0.005 0.000 0.202 102 A C 0.861 178.504 177.584 0.098 0.000 1.277 102 A CA 0.742 52.884 52.037 0.176 0.000 0.872 102 A CB 0.254 19.462 19.000 0.347 0.000 0.933 102 A HN 0.767 nan 8.150 nan 0.000 0.475 103 S N -2.156 113.567 115.700 0.038 0.000 2.752 103 S HA 0.450 4.917 4.470 -0.005 0.000 0.284 103 S C 0.570 175.168 174.600 -0.003 0.000 1.189 103 S CA 0.145 58.359 58.200 0.023 0.000 0.835 103 S CB 0.084 63.286 63.200 0.003 0.000 1.192 103 S HN 0.412 nan 8.310 nan 0.000 0.506 104 I N 1.041 121.644 120.570 0.055 0.000 2.700 104 I HA -0.075 4.091 4.170 -0.005 0.000 0.261 104 I C 1.170 177.254 176.117 -0.055 0.000 1.219 104 I CA 2.155 63.525 61.300 0.117 0.000 1.463 104 I CB -0.094 38.098 38.000 0.322 0.000 1.092 104 I HN 0.822 nan 8.210 nan 0.000 0.452 105 D N -0.016 120.188 120.400 -0.326 0.000 2.527 105 D HA 0.024 4.661 4.640 -0.005 0.000 0.224 105 D C 0.172 175.545 176.300 -1.544 0.000 1.217 105 D CA -0.126 53.287 54.000 -0.978 0.000 0.819 105 D CB 0.387 40.859 40.800 -0.547 0.000 1.061 105 D HN 0.601 nan 8.370 nan 0.000 0.515 106 E N -0.179 119.500 120.200 -0.868 0.000 2.449 106 E HA 0.674 5.020 4.350 -0.005 0.000 0.278 106 E C -1.781 174.566 176.600 -0.421 0.000 0.992 106 E CA -1.165 54.768 56.400 -0.779 0.000 0.807 106 E CB 2.240 31.619 29.700 -0.535 0.000 1.350 106 E HN 0.060 nan 8.360 nan 0.000 0.462 107 A N 0.781 123.323 122.820 -0.464 0.000 2.599 107 A HA 0.541 4.858 4.320 -0.005 0.000 0.294 107 A C -2.218 175.294 177.584 -0.120 0.000 1.055 107 A CA -0.810 51.157 52.037 -0.118 0.000 0.683 107 A CB 0.827 19.796 19.000 -0.051 0.000 1.278 107 A HN 0.537 nan 8.150 nan 0.000 0.412 108 Y N 0.424 120.816 120.300 0.153 0.000 2.360 108 Y HA 0.648 5.194 4.550 -0.006 0.000 0.337 108 Y C -0.145 175.832 175.900 0.129 0.000 1.039 108 Y CA -0.807 57.425 58.100 0.221 0.000 1.109 108 Y CB 1.642 40.249 38.460 0.244 0.000 1.201 108 Y HN 0.521 nan 8.280 nan 0.000 0.458 109 L N 2.853 124.233 121.223 0.262 0.000 2.331 109 L HA 0.354 4.691 4.340 -0.005 0.000 0.275 109 L C -0.437 176.545 176.870 0.186 0.000 1.022 109 L CA -0.657 54.295 54.840 0.187 0.000 0.812 109 L CB 1.225 43.365 42.059 0.135 0.000 1.257 109 L HN 0.569 nan 8.230 nan 0.000 0.435 110 D N 2.438 122.924 120.400 0.143 0.000 2.317 110 D HA 0.336 4.973 4.640 -0.005 0.000 0.234 110 D C 0.465 176.826 176.300 0.102 0.000 1.112 110 D CA -0.117 53.955 54.000 0.119 0.000 0.840 110 D CB 1.097 41.951 40.800 0.091 0.000 1.078 110 D HN 0.537 nan 8.370 nan 0.000 0.486 111 I N 0.273 120.904 120.570 0.101 0.000 4.147 111 I HA 0.145 4.312 4.170 -0.005 0.000 0.329 111 I C 1.115 177.271 176.117 0.065 0.000 1.424 111 I CA -0.425 60.927 61.300 0.087 0.000 1.127 111 I CB 0.474 38.529 38.000 0.091 0.000 1.128 111 I HN -0.035 nan 8.210 nan 0.000 0.417 112 S N 2.547 118.282 115.700 0.058 0.000 2.423 112 S HA -0.199 4.268 4.470 -0.005 0.000 0.238 112 S C 1.306 175.921 174.600 0.025 0.000 1.028 112 S CA 2.310 60.529 58.200 0.032 0.000 1.000 112 S CB -0.429 62.788 63.200 0.028 0.000 0.797 112 S HN 0.763 nan 8.310 nan 0.000 0.487 113 D N 0.145 120.566 120.400 0.035 0.000 2.350 113 D HA 0.055 4.692 4.640 -0.005 0.000 0.213 113 D C 1.457 177.778 176.300 0.036 0.000 1.031 113 D CA 0.343 54.361 54.000 0.030 0.000 0.861 113 D CB 0.005 40.824 40.800 0.031 0.000 0.926 113 D HN 0.215 nan 8.370 nan 0.000 0.520 114 K N 0.333 120.761 120.400 0.046 0.000 2.306 114 K HA 0.178 4.494 4.320 -0.005 0.000 0.200 114 K C 1.033 177.661 176.600 0.045 0.000 1.083 114 K CA 0.425 56.745 56.287 0.054 0.000 0.959 114 K CB 0.887 33.434 32.500 0.079 0.000 0.994 114 K HN 0.261 nan 8.250 nan 0.000 0.492 115 V N -1.034 118.903 119.914 0.039 0.000 3.019 115 V HA 0.484 4.601 4.120 -0.005 0.000 0.317 115 V C 0.982 177.080 176.094 0.007 0.000 1.094 115 V CA -0.923 61.395 62.300 0.030 0.000 1.000 115 V CB 2.468 34.317 31.823 0.043 0.000 1.060 115 V HN 0.072 nan 8.190 nan 0.000 0.443 116 R N 0.367 120.865 120.500 -0.003 0.000 2.195 116 R HA 0.269 4.606 4.340 -0.005 0.000 0.197 116 R C -0.071 176.187 176.300 -0.070 0.000 0.990 116 R CA 1.094 57.177 56.100 -0.028 0.000 1.048 116 R CB 0.319 30.609 30.300 -0.016 0.000 0.997 116 R HN 1.053 nan 8.270 nan 0.000 0.502 117 D N -3.483 116.878 120.400 -0.065 0.000 2.759 117 D HA 0.031 4.668 4.640 -0.005 0.000 0.321 117 D C -0.013 176.258 176.300 -0.049 0.000 1.267 117 D CA -0.711 53.205 54.000 -0.140 0.000 0.933 117 D CB -0.201 40.542 40.800 -0.096 0.000 1.431 117 D HN -0.246 nan 8.370 nan 0.000 0.504 118 Y N -0.194 120.128 120.300 0.036 0.000 2.274 118 Y HA -0.001 4.546 4.550 -0.005 0.000 0.290 118 Y C 2.551 178.498 175.900 0.077 0.000 1.145 118 Y CA 1.371 59.504 58.100 0.054 0.000 1.203 118 Y CB -0.368 38.113 38.460 0.036 0.000 0.984 118 Y HN 0.431 nan 8.280 nan 0.000 0.533 119 R N 0.550 121.164 120.500 0.190 0.000 2.073 119 R HA -0.176 4.161 4.340 -0.005 0.000 0.234 119 R C 1.944 178.342 176.300 0.164 0.000 1.134 119 R CA 1.862 58.043 56.100 0.136 0.000 0.952 119 R CB -0.166 30.174 30.300 0.067 0.000 0.850 119 R HN 0.380 nan 8.270 nan 0.000 0.433 120 E N -0.362 119.909 120.200 0.118 0.000 2.107 120 E HA -0.110 4.237 4.350 -0.005 0.000 0.191 120 E C 1.889 178.556 176.600 0.111 0.000 0.982 120 E CA 0.846 57.305 56.400 0.098 0.000 0.809 120 E CB -0.000 29.735 29.700 0.059 0.000 0.756 120 E HN 0.456 nan 8.360 nan 0.000 0.459 121 A N 0.724 123.628 122.820 0.140 0.000 1.908 121 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 121 A C 1.996 179.664 177.584 0.140 0.000 1.181 121 A CA 1.443 53.567 52.037 0.146 0.000 0.627 121 A CB -0.829 18.307 19.000 0.226 0.000 0.818 121 A HN 0.431 nan 8.150 nan 0.000 0.445 122 Y N 1.405 121.746 120.300 0.069 0.000 2.097 122 Y HA -0.279 4.267 4.550 -0.006 0.000 0.282 122 Y C 2.246 178.150 175.900 0.007 0.000 1.152 122 Y CA 2.314 60.435 58.100 0.034 0.000 1.136 122 Y CB -0.304 38.178 38.460 0.036 0.000 0.975 122 Y HN 0.337 nan 8.280 nan 0.000 0.498 123 N N 0.394 119.181 118.700 0.146 0.000 2.149 123 N HA -0.196 4.540 4.740 -0.005 0.000 0.188 123 N C 1.793 177.256 175.510 -0.078 0.000 1.019 123 N CA 1.447 54.519 53.050 0.036 0.000 0.857 123 N CB -0.665 37.874 38.487 0.086 0.000 0.997 123 N HN 0.421 nan 8.380 nan 0.000 0.426 124 L N 0.755 121.936 121.223 -0.071 0.000 2.056 124 L HA 0.026 4.363 4.340 -0.005 0.000 0.207 124 L C 2.128 178.854 176.870 -0.240 0.000 1.078 124 L CA 1.656 56.409 54.840 -0.145 0.000 0.749 124 L CB -1.084 40.919 42.059 -0.093 0.000 0.901 124 L HN 0.160 nan 8.230 nan 0.000 0.433 125 G N -0.321 108.349 108.800 -0.217 0.000 2.513 125 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.219 125 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.219 125 G C 1.615 176.349 174.900 -0.277 0.000 1.160 125 G CA 1.323 46.273 45.100 -0.250 0.000 0.767 125 G HN 0.424 nan 8.290 nan 0.000 0.571 126 L N -0.072 120.966 121.223 -0.308 0.000 2.046 126 L HA -0.073 4.264 4.340 -0.005 0.000 0.208 126 L C 2.960 179.729 176.870 -0.169 0.000 1.077 126 L CA 1.357 56.056 54.840 -0.235 0.000 0.747 126 L CB -0.453 41.481 42.059 -0.207 0.000 0.896 126 L HN 0.343 nan 8.230 nan 0.000 0.432 127 E N 0.351 120.443 120.200 -0.181 0.000 2.017 127 E HA -0.232 4.115 4.350 -0.005 0.000 0.193 127 E C 2.283 178.740 176.600 -0.239 0.000 0.997 127 E CA 1.309 57.609 56.400 -0.167 0.000 0.804 127 E CB -0.155 29.443 29.700 -0.169 0.000 0.757 127 E HN 0.413 nan 8.360 nan 0.000 0.448 128 I N 1.222 121.521 120.570 -0.451 0.000 2.145 128 I HA -0.346 3.821 4.170 -0.005 0.000 0.244 128 I C 2.586 178.600 176.117 -0.171 0.000 1.075 128 I CA 1.364 62.414 61.300 -0.417 0.000 1.332 128 I CB -0.208 37.543 38.000 -0.414 0.000 1.033 128 I HN 0.054 nan 8.210 nan 0.000 0.410 129 K N 0.352 120.654 120.400 -0.163 0.000 2.147 129 K HA -0.180 4.137 4.320 -0.005 0.000 0.205 129 K C 1.866 178.419 176.600 -0.079 0.000 1.049 129 K CA 1.283 57.503 56.287 -0.112 0.000 0.936 129 K CB 0.016 32.443 32.500 -0.122 0.000 0.722 129 K HN 0.248 nan 8.250 nan 0.000 0.446 130 N N 0.429 119.086 118.700 -0.072 0.000 2.376 130 N HA -0.081 4.656 4.740 -0.005 0.000 0.177 130 N C 1.425 176.928 175.510 -0.011 0.000 1.024 130 N CA 0.808 53.835 53.050 -0.038 0.000 0.893 130 N CB 0.197 38.665 38.487 -0.031 0.000 0.980 130 N HN 0.065 nan 8.380 nan 0.000 0.439 131 K N 1.227 121.634 120.400 0.012 0.000 2.001 131 K HA 0.120 4.436 4.320 -0.005 0.000 0.208 131 K C 1.925 178.533 176.600 0.013 0.000 1.048 131 K CA 0.786 57.105 56.287 0.053 0.000 0.932 131 K CB -0.213 32.386 32.500 0.164 0.000 0.715 131 K HN 0.043 nan 8.250 nan 0.000 0.437 132 I N 0.541 121.105 120.570 -0.011 0.000 2.194 132 I HA -0.275 3.892 4.170 -0.005 0.000 0.246 132 I C 2.089 178.169 176.117 -0.062 0.000 1.093 132 I CA 0.851 62.115 61.300 -0.060 0.000 1.355 132 I CB -0.246 37.687 38.000 -0.112 0.000 1.046 132 I HN 0.186 nan 8.210 nan 0.000 0.413 133 L N 0.478 121.673 121.223 -0.048 0.000 2.217 133 L HA -0.118 4.219 4.340 -0.005 0.000 0.211 133 L C 2.246 179.102 176.870 -0.024 0.000 1.107 133 L CA 1.702 56.519 54.840 -0.039 0.000 0.783 133 L CB -0.437 41.603 42.059 -0.032 0.000 0.919 133 L HN 0.164 nan 8.230 nan 0.000 0.442 134 E N -0.884 119.306 120.200 -0.016 0.000 2.086 134 E HA -0.107 4.239 4.350 -0.005 0.000 0.190 134 E C 1.367 177.961 176.600 -0.010 0.000 0.975 134 E CA 0.694 57.089 56.400 -0.008 0.000 0.813 134 E CB 0.112 29.813 29.700 0.001 0.000 0.768 134 E HN 0.328 nan 8.360 nan 0.000 0.457 135 K N 0.028 120.420 120.400 -0.014 0.000 2.397 135 K HA 0.080 4.396 4.320 -0.005 0.000 0.202 135 K C 0.217 176.802 176.600 -0.025 0.000 1.022 135 K CA 0.223 56.501 56.287 -0.015 0.000 1.141 135 K CB 0.747 33.241 32.500 -0.011 0.000 0.857 135 K HN -0.059 nan 8.250 nan 0.000 0.514 136 E N -0.238 119.943 120.200 -0.033 0.000 2.436 136 E HA 0.007 4.353 4.350 -0.005 0.000 0.167 136 E C -0.552 176.025 176.600 -0.038 0.000 0.898 136 E CA 0.058 56.434 56.400 -0.040 0.000 1.354 136 E CB 0.666 30.324 29.700 -0.069 0.000 1.442 136 E HN -0.007 nan 8.360 nan 0.000 0.671 137 K N 0.729 121.110 120.400 -0.032 0.000 2.960 137 K HA -0.187 4.130 4.320 -0.005 0.000 0.259 137 K C 0.058 176.639 176.600 -0.032 0.000 1.025 137 K CA 0.755 57.028 56.287 -0.023 0.000 0.756 137 K CB -1.227 31.267 32.500 -0.010 0.000 1.221 137 K HN 0.192 nan 8.250 nan 0.000 0.483 138 I N 1.890 122.425 120.570 -0.059 0.000 2.355 138 I HA 0.061 4.228 4.170 -0.005 0.000 0.288 138 I C 1.267 177.332 176.117 -0.087 0.000 0.999 138 I CA -0.457 60.796 61.300 -0.078 0.000 1.163 138 I CB 1.330 39.258 38.000 -0.119 0.000 1.316 138 I HN 0.095 nan 8.210 nan 0.000 0.454 139 T N 4.828 119.351 114.554 -0.052 0.000 2.900 139 T HA 0.558 4.905 4.350 -0.005 0.000 0.307 139 T C 0.112 174.796 174.700 -0.026 0.000 1.065 139 T CA -0.375 61.706 62.100 -0.032 0.000 1.105 139 T CB 1.483 70.356 68.868 0.009 0.000 0.979 139 T HN 0.522 nan 8.240 nan 0.000 0.544 140 V N -1.198 118.710 119.914 -0.009 0.000 3.202 140 V HA 0.864 4.981 4.120 -0.005 0.000 0.306 140 V C -0.637 175.463 176.094 0.011 0.000 1.283 140 V CA -1.030 61.292 62.300 0.037 0.000 1.065 140 V CB 1.755 33.610 31.823 0.054 0.000 1.079 140 V HN 1.055 nan 8.190 nan 0.000 0.448 141 T N 1.194 115.749 114.554 0.002 0.000 2.824 141 T HA 0.728 5.075 4.350 -0.005 0.000 0.282 141 T C -0.770 173.897 174.700 -0.055 0.000 0.993 141 T CA -0.353 61.738 62.100 -0.015 0.000 0.967 141 T CB 1.496 70.378 68.868 0.023 0.000 0.960 141 T HN 0.795 nan 8.240 nan 0.000 0.441 142 V N 2.372 122.262 119.914 -0.040 0.000 2.513 142 V HA 0.863 4.980 4.120 -0.005 0.000 0.299 142 V C 0.502 176.619 176.094 0.038 0.000 1.035 142 V CA -0.598 61.677 62.300 -0.042 0.000 0.889 142 V CB 1.934 33.708 31.823 -0.082 0.000 0.988 142 V HN 1.036 nan 8.190 nan 0.000 0.440 143 G N 4.043 112.912 108.800 0.115 0.000 2.542 143 G HA2 0.802 4.759 3.960 -0.005 0.000 0.311 143 G HA3 0.802 4.759 3.960 -0.005 0.000 0.311 143 G C -1.350 173.638 174.900 0.148 0.000 1.298 143 G CA -0.488 44.702 45.100 0.149 0.000 0.973 143 G HN 0.583 nan 8.290 nan 0.000 0.487 144 I N 1.379 122.011 120.570 0.104 0.000 2.512 144 I HA 0.577 4.743 4.170 -0.005 0.000 0.287 144 I C -0.115 176.026 176.117 0.041 0.000 1.069 144 I CA -0.403 60.962 61.300 0.108 0.000 1.056 144 I CB 2.172 40.239 38.000 0.110 0.000 1.229 144 I HN 0.594 nan 8.210 nan 0.000 0.429 145 S N 3.654 119.429 115.700 0.126 0.000 2.755 145 S HA 0.305 4.772 4.470 -0.005 0.000 0.286 145 S C 0.093 174.846 174.600 0.254 0.000 1.207 145 S CA -0.646 57.608 58.200 0.090 0.000 0.892 145 S CB 1.305 64.561 63.200 0.093 0.000 1.240 145 S HN 0.728 nan 8.310 nan 0.000 0.525 146 K N 0.497 121.035 120.400 0.230 0.000 2.459 146 K HA 0.163 4.480 4.320 -0.005 0.000 0.193 146 K C 0.017 176.751 176.600 0.223 0.000 1.030 146 K CA 0.663 57.091 56.287 0.235 0.000 1.026 146 K CB -0.582 32.017 32.500 0.166 0.000 0.809 146 K HN 0.502 nan 8.250 nan 0.000 0.504 147 N N -0.947 117.920 118.700 0.278 0.000 3.265 147 N HA 0.087 4.824 4.740 -0.005 0.000 0.235 147 N C -0.411 175.279 175.510 0.300 0.000 1.343 147 N CA -1.006 52.220 53.050 0.293 0.000 0.904 147 N CB 1.031 39.740 38.487 0.370 0.000 1.492 147 N HN -0.212 nan 8.380 nan 0.000 0.504 148 K N -0.259 120.292 120.400 0.252 0.000 2.066 148 K HA -0.248 4.069 4.320 -0.005 0.000 0.221 148 K C 1.330 178.025 176.600 0.158 0.000 1.056 148 K CA 2.562 58.967 56.287 0.196 0.000 0.950 148 K CB -0.809 31.620 32.500 -0.118 0.000 0.726 148 K HN 0.376 nan 8.250 nan 0.000 0.456 149 V N 0.742 120.660 119.914 0.006 0.000 2.255 149 V HA -0.241 3.876 4.120 -0.005 0.000 0.247 149 V C 2.189 178.111 176.094 -0.287 0.000 1.051 149 V CA 1.995 64.128 62.300 -0.278 0.000 1.018 149 V CB -0.583 30.829 31.823 -0.685 0.000 0.641 149 V HN 0.179 nan 8.190 nan 0.000 0.445 150 F N 0.500 120.421 119.950 -0.049 0.000 2.325 150 F HA 0.005 4.529 4.527 -0.005 0.000 0.299 150 F C 2.360 178.142 175.800 -0.030 0.000 1.090 150 F CA 1.077 59.052 58.000 -0.043 0.000 1.392 150 F CB -0.829 38.156 39.000 -0.024 0.000 1.053 150 F HN 0.083 nan 8.300 nan 0.000 0.521 151 A N -0.227 122.692 122.820 0.166 0.000 1.969 151 A HA -0.199 4.118 4.320 -0.005 0.000 0.218 151 A C 2.165 179.719 177.584 -0.051 0.000 1.169 151 A CA 1.706 53.817 52.037 0.123 0.000 0.635 151 A CB -0.577 18.555 19.000 0.220 0.000 0.810 151 A HN 0.332 nan 8.150 nan 0.000 0.445 152 K N -0.285 119.944 120.400 -0.285 0.000 2.116 152 K HA 0.082 4.399 4.320 -0.005 0.000 0.203 152 K C 1.626 178.094 176.600 -0.220 0.000 1.052 152 K CA 1.034 56.964 56.287 -0.594 0.000 0.952 152 K CB -0.285 31.814 32.500 -0.669 0.000 0.729 152 K HN 0.450 nan 8.250 nan 0.000 0.446 153 I N 0.803 121.294 120.570 -0.131 0.000 2.252 153 I HA -0.240 3.927 4.170 -0.005 0.000 0.245 153 I C 2.331 178.455 176.117 0.011 0.000 1.102 153 I CA 1.170 62.435 61.300 -0.058 0.000 1.385 153 I CB -0.317 37.652 38.000 -0.052 0.000 1.064 153 I HN 0.243 nan 8.210 nan 0.000 0.414 154 A N 0.709 123.556 122.820 0.045 0.000 1.908 154 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 154 A C 2.521 180.146 177.584 0.068 0.000 1.181 154 A CA 2.058 54.131 52.037 0.059 0.000 0.627 154 A CB -0.898 18.141 19.000 0.065 0.000 0.818 154 A HN 0.447 nan 8.150 nan 0.000 0.445 155 A N 0.106 122.985 122.820 0.099 0.000 1.877 155 A HA -0.176 4.140 4.320 -0.005 0.000 0.216 155 A C 1.747 179.391 177.584 0.100 0.000 1.186 155 A CA 1.916 54.040 52.037 0.144 0.000 0.620 155 A CB -0.737 18.464 19.000 0.334 0.000 0.822 155 A HN 0.441 nan 8.150 nan 0.000 0.443 156 D N -0.330 120.114 120.400 0.073 0.000 2.190 156 D HA -0.173 4.464 4.640 -0.005 0.000 0.200 156 D C 1.866 178.194 176.300 0.048 0.000 0.992 156 D CA 1.386 55.419 54.000 0.054 0.000 0.854 156 D CB -0.370 40.441 40.800 0.020 0.000 0.936 156 D HN 0.496 nan 8.370 nan 0.000 0.462 157 M N -0.448 119.176 119.600 0.040 0.000 2.394 157 M HA -0.016 4.461 4.480 -0.005 0.000 0.264 157 M C 1.645 177.965 176.300 0.033 0.000 1.073 157 M CA 0.988 56.308 55.300 0.033 0.000 1.111 157 M CB 0.220 32.838 32.600 0.030 0.000 1.401 157 M HN -0.002 nan 8.290 nan 0.000 0.448 158 A N -0.479 122.365 122.820 0.040 0.000 2.431 158 A HA 0.177 4.494 4.320 -0.005 0.000 0.239 158 A C 0.438 178.035 177.584 0.021 0.000 1.230 158 A CA -0.270 51.785 52.037 0.030 0.000 0.928 158 A CB 0.129 19.151 19.000 0.037 0.000 1.006 158 A HN 0.206 nan 8.150 nan 0.000 0.520 159 K N 1.655 122.079 120.400 0.039 0.000 2.448 159 K HA 0.294 4.611 4.320 -0.005 0.000 0.278 159 K C -2.469 174.113 176.600 -0.030 0.000 1.009 159 K CA -0.807 55.505 56.287 0.042 0.000 0.995 159 K CB 0.328 32.897 32.500 0.115 0.000 0.917 159 K HN 0.261 nan 8.250 nan 0.000 0.481 160 P HA 0.202 nan 4.420 nan 0.000 0.287 160 P C -0.912 176.351 177.300 -0.062 0.000 1.290 160 P CA -0.682 62.360 63.100 -0.097 0.000 0.889 160 P CB 0.747 32.261 31.700 -0.311 0.000 1.190 161 N N -1.231 117.465 118.700 -0.006 0.000 2.727 161 N HA -0.133 4.604 4.740 -0.005 0.000 0.249 161 N C 0.049 175.547 175.510 -0.019 0.000 1.048 161 N CA 1.260 54.305 53.050 -0.009 0.000 0.714 161 N CB -1.363 37.117 38.487 -0.012 0.000 0.959 161 N HN 0.730 nan 8.380 nan 0.000 0.544 162 G N -0.214 108.580 108.800 -0.011 0.000 2.938 162 G HA2 0.792 4.749 3.960 -0.005 0.000 0.258 162 G HA3 0.792 4.749 3.960 -0.005 0.000 0.258 162 G C -0.477 174.418 174.900 -0.009 0.000 1.356 162 G CA -0.263 44.835 45.100 -0.003 0.000 1.052 162 G HN 0.634 nan 8.290 nan 0.000 0.550 163 I N -0.820 119.759 120.570 0.014 0.000 2.724 163 I HA 0.510 4.677 4.170 -0.005 0.000 0.284 163 I C -1.657 174.510 176.117 0.084 0.000 1.388 163 I CA -0.682 60.621 61.300 0.005 0.000 1.081 163 I CB 1.706 39.641 38.000 -0.108 0.000 1.368 163 I HN 0.508 nan 8.210 nan 0.000 0.429 164 K N 6.496 126.944 120.400 0.080 0.000 2.427 164 K HA 0.716 5.033 4.320 -0.005 0.000 0.252 164 K C -1.963 174.679 176.600 0.069 0.000 0.931 164 K CA -0.631 55.709 56.287 0.089 0.000 0.793 164 K CB 2.401 34.934 32.500 0.055 0.000 1.211 164 K HN 0.416 nan 8.250 nan 0.000 0.426 165 V N 5.776 125.718 119.914 0.046 0.000 2.394 165 V HA 0.407 4.523 4.120 -0.005 0.000 0.282 165 V C -0.153 175.842 176.094 -0.165 0.000 1.031 165 V CA -0.662 61.598 62.300 -0.067 0.000 0.881 165 V CB 1.358 33.143 31.823 -0.063 0.000 0.982 165 V HN 0.700 nan 8.190 nan 0.000 0.451 166 I N 5.726 126.153 120.570 -0.238 0.000 2.359 166 I HA 0.307 4.474 4.170 -0.005 0.000 0.284 166 I C -0.263 175.611 176.117 -0.405 0.000 1.018 166 I CA -0.600 60.563 61.300 -0.229 0.000 1.173 166 I CB 1.224 39.167 38.000 -0.096 0.000 1.326 166 I HN 0.673 nan 8.210 nan 0.000 0.462 167 D N 4.968 125.157 120.400 -0.351 0.000 2.313 167 D HA 0.057 4.693 4.640 -0.005 0.000 0.247 167 D C 0.546 176.792 176.300 -0.089 0.000 1.094 167 D CA -0.515 53.316 54.000 -0.282 0.000 0.925 167 D CB 1.257 41.996 40.800 -0.102 0.000 1.188 167 D HN 0.357 nan 8.370 nan 0.000 0.430 168 D N 0.430 120.883 120.400 0.088 0.000 2.244 168 D HA -0.203 4.433 4.640 -0.005 0.000 0.197 168 D C 1.458 177.734 176.300 -0.039 0.000 1.006 168 D CA 1.406 55.422 54.000 0.025 0.000 0.888 168 D CB 0.260 41.102 40.800 0.070 0.000 0.912 168 D HN 0.494 nan 8.370 nan 0.000 0.452 169 E N 0.425 120.609 120.200 -0.026 0.000 2.051 169 E HA -0.120 4.227 4.350 -0.005 0.000 0.189 169 E C 2.029 178.590 176.600 -0.064 0.000 0.979 169 E CA 0.450 56.827 56.400 -0.038 0.000 0.803 169 E CB -0.422 29.267 29.700 -0.019 0.000 0.761 169 E HN 0.470 nan 8.360 nan 0.000 0.451 170 E N 1.201 121.352 120.200 -0.081 0.000 2.338 170 E HA -0.088 4.259 4.350 -0.005 0.000 0.197 170 E C 1.893 178.421 176.600 -0.120 0.000 1.007 170 E CA 0.402 56.751 56.400 -0.085 0.000 0.849 170 E CB 0.190 29.841 29.700 -0.082 0.000 0.774 170 E HN -0.051 nan 8.360 nan 0.000 0.506 171 V N 1.540 121.336 119.914 -0.196 0.000 2.307 171 V HA -0.263 3.854 4.120 -0.005 0.000 0.245 171 V C 2.277 178.249 176.094 -0.203 0.000 1.045 171 V CA 1.821 63.917 62.300 -0.340 0.000 1.024 171 V CB -0.502 30.996 31.823 -0.542 0.000 0.651 171 V HN 0.251 nan 8.190 nan 0.000 0.449 172 K N 0.227 120.546 120.400 -0.135 0.000 2.034 172 K HA -0.254 4.063 4.320 -0.005 0.000 0.214 172 K C 2.236 178.807 176.600 -0.047 0.000 1.051 172 K CA 1.720 57.963 56.287 -0.074 0.000 0.931 172 K CB -0.568 31.901 32.500 -0.052 0.000 0.715 172 K HN 0.339 nan 8.250 nan 0.000 0.446 173 R N 0.749 121.222 120.500 -0.046 0.000 2.127 173 R HA -0.056 4.281 4.340 -0.005 0.000 0.238 173 R C 2.425 178.721 176.300 -0.006 0.000 1.134 173 R CA 1.032 57.117 56.100 -0.025 0.000 0.975 173 R CB -0.084 30.200 30.300 -0.027 0.000 0.865 173 R HN 0.171 nan 8.270 nan 0.000 0.447 174 L N -0.289 120.935 121.223 0.001 0.000 2.145 174 L HA -0.024 4.313 4.340 -0.005 0.000 0.201 174 L C 2.216 179.129 176.870 0.072 0.000 1.075 174 L CA 0.520 55.389 54.840 0.049 0.000 0.773 174 L CB -0.241 41.878 42.059 0.100 0.000 0.936 174 L HN 0.148 nan 8.230 nan 0.000 0.451 175 I N -0.047 120.572 120.570 0.082 0.000 2.597 175 I HA -0.317 3.850 4.170 -0.005 0.000 0.262 175 I C 2.446 178.587 176.117 0.041 0.000 1.194 175 I CA 1.073 62.424 61.300 0.084 0.000 1.437 175 I CB -0.259 37.776 38.000 0.058 0.000 1.096 175 I HN 0.309 nan 8.210 nan 0.000 0.451 176 R N -0.316 120.199 120.500 0.025 0.000 2.195 176 R HA 0.116 4.453 4.340 -0.005 0.000 0.197 176 R C 1.527 177.835 176.300 0.014 0.000 0.990 176 R CA 0.579 56.688 56.100 0.014 0.000 1.048 176 R CB 0.164 30.467 30.300 0.005 0.000 0.997 176 R HN 0.379 nan 8.270 nan 0.000 0.502 177 E N -0.042 120.168 120.200 0.017 0.000 2.676 177 E HA 0.091 4.438 4.350 -0.005 0.000 0.225 177 E C -0.594 176.015 176.600 0.016 0.000 0.944 177 E CA -0.158 56.249 56.400 0.013 0.000 1.156 177 E CB 0.682 30.386 29.700 0.008 0.000 1.117 177 E HN -0.122 nan 8.360 nan 0.000 0.523 178 L N 2.696 123.935 121.223 0.026 0.000 2.410 178 L HA 0.109 4.446 4.340 -0.005 0.000 0.273 178 L C 0.092 176.969 176.870 0.012 0.000 1.144 178 L CA 0.334 55.188 54.840 0.024 0.000 0.863 178 L CB 0.778 42.863 42.059 0.043 0.000 1.140 178 L HN -0.015 nan 8.230 nan 0.000 0.463 179 D N 3.266 123.669 120.400 0.005 0.000 2.506 179 D HA -0.148 4.488 4.640 -0.005 0.000 0.234 179 D C 1.148 177.445 176.300 -0.005 0.000 1.143 179 D CA 0.160 54.160 54.000 0.000 0.000 0.871 179 D CB 0.947 41.747 40.800 -0.002 0.000 1.190 179 D HN 0.679 nan 8.370 nan 0.000 0.459 180 I N 3.676 124.243 120.570 -0.005 0.000 2.546 180 I HA -0.120 4.047 4.170 -0.005 0.000 0.255 180 I C 2.101 178.211 176.117 -0.012 0.000 1.163 180 I CA 1.075 62.370 61.300 -0.008 0.000 1.457 180 I CB -0.035 37.964 38.000 -0.002 0.000 1.092 180 I HN 0.511 nan 8.210 nan 0.000 0.434 181 A N -0.782 122.031 122.820 -0.011 0.000 2.206 181 A HA -0.067 4.250 4.320 -0.005 0.000 0.211 181 A C 1.530 179.102 177.584 -0.019 0.000 1.158 181 A CA 1.189 53.218 52.037 -0.013 0.000 0.761 181 A CB -0.462 18.532 19.000 -0.011 0.000 0.801 181 A HN 0.387 nan 8.150 nan 0.000 0.473 182 D N -0.474 119.913 120.400 -0.022 0.000 2.340 182 D HA 0.173 4.810 4.640 -0.005 0.000 0.217 182 D C -0.041 176.229 176.300 -0.050 0.000 1.081 182 D CA 0.198 54.181 54.000 -0.028 0.000 0.842 182 D CB 0.425 41.214 40.800 -0.019 0.000 0.934 182 D HN 0.136 nan 8.370 nan 0.000 0.511 183 V N 2.531 122.412 119.914 -0.055 0.000 2.530 183 V HA 0.176 4.293 4.120 -0.005 0.000 0.282 183 V C -2.029 174.029 176.094 -0.060 0.000 1.048 183 V CA -1.564 60.685 62.300 -0.084 0.000 0.997 183 V CB 1.129 32.907 31.823 -0.075 0.000 0.987 183 V HN -0.090 nan 8.190 nan 0.000 0.477 184 P HA 0.246 nan 4.420 nan 0.000 0.264 184 P C 0.923 178.199 177.300 -0.040 0.000 1.193 184 P CA 1.259 64.320 63.100 -0.064 0.000 0.763 184 P CB 0.613 32.260 31.700 -0.088 0.000 0.810 185 G N 2.612 111.367 108.800 -0.075 0.000 2.213 185 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.236 185 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.236 185 G C -0.047 174.807 174.900 -0.077 0.000 0.991 185 G CA -0.497 44.528 45.100 -0.125 0.000 0.629 185 G HN 0.471 nan 8.290 nan 0.000 0.517 186 I N 2.346 122.893 120.570 -0.038 0.000 2.359 186 I HA 0.602 4.768 4.170 -0.005 0.000 0.284 186 I C 0.992 177.093 176.117 -0.027 0.000 1.018 186 I CA -0.363 60.922 61.300 -0.024 0.000 1.173 186 I CB 0.350 38.346 38.000 -0.007 0.000 1.326 186 I HN 0.182 nan 8.210 nan 0.000 0.462 187 G N 4.479 113.261 108.800 -0.029 0.000 2.705 187 G HA2 0.354 4.311 3.960 -0.005 0.000 0.299 187 G HA3 0.354 4.311 3.960 -0.005 0.000 0.299 187 G C 0.645 175.532 174.900 -0.020 0.000 1.315 187 G CA -0.583 44.502 45.100 -0.025 0.000 1.045 187 G HN 0.572 nan 8.290 nan 0.000 0.517 188 N N -0.293 118.396 118.700 -0.019 0.000 2.055 188 N HA -0.253 4.484 4.740 -0.005 0.000 0.200 188 N C 2.078 177.579 175.510 -0.015 0.000 1.037 188 N CA 1.936 54.977 53.050 -0.016 0.000 0.881 188 N CB -0.279 38.199 38.487 -0.015 0.000 1.075 188 N HN 0.315 nan 8.380 nan 0.000 0.470 189 I N 0.890 121.450 120.570 -0.017 0.000 2.091 189 I HA -0.312 3.854 4.170 -0.005 0.000 0.240 189 I C 2.149 178.256 176.117 -0.015 0.000 1.046 189 I CA 1.772 63.062 61.300 -0.017 0.000 1.306 189 I CB -1.650 36.339 38.000 -0.019 0.000 1.018 189 I HN 0.317 nan 8.210 nan 0.000 0.404 190 T N 1.015 115.559 114.554 -0.016 0.000 2.732 190 T HA -0.016 4.330 4.350 -0.005 0.000 0.261 190 T C 1.718 176.412 174.700 -0.009 0.000 1.040 190 T CA 1.340 63.432 62.100 -0.013 0.000 1.145 190 T CB -0.360 68.500 68.868 -0.014 0.000 0.866 190 T HN 0.457 nan 8.240 nan 0.000 0.427 191 A N 0.699 123.513 122.820 -0.010 0.000 2.264 191 A HA 0.026 4.343 4.320 -0.005 0.000 0.207 191 A C 1.939 179.518 177.584 -0.007 0.000 1.196 191 A CA 1.116 53.149 52.037 -0.007 0.000 0.778 191 A CB -0.371 18.623 19.000 -0.009 0.000 0.779 191 A HN 0.356 nan 8.150 nan 0.000 0.483 192 E N -0.031 120.164 120.200 -0.009 0.000 2.391 192 E HA 0.103 4.450 4.350 -0.005 0.000 0.206 192 E C 1.083 177.678 176.600 -0.008 0.000 0.851 192 E CA 0.598 56.993 56.400 -0.008 0.000 1.059 192 E CB 0.127 29.822 29.700 -0.009 0.000 1.065 192 E HN 0.406 nan 8.360 nan 0.000 0.512 193 K N 0.785 121.179 120.400 -0.009 0.000 2.627 193 K HA 0.186 4.503 4.320 -0.005 0.000 0.212 193 K C 0.873 177.468 176.600 -0.008 0.000 1.041 193 K CA 0.111 56.392 56.287 -0.010 0.000 1.205 193 K CB 0.643 33.135 32.500 -0.012 0.000 0.936 193 K HN 0.209 nan 8.250 nan 0.000 0.489 194 L N -0.167 121.052 121.223 -0.005 0.000 2.663 194 L HA 0.062 4.399 4.340 -0.005 0.000 0.218 194 L C 1.486 178.355 176.870 -0.002 0.000 1.043 194 L CA 0.062 54.901 54.840 -0.002 0.000 0.876 194 L CB 0.174 42.233 42.059 0.001 0.000 1.263 194 L HN 0.005 nan 8.230 nan 0.000 0.486 195 K N 0.813 121.211 120.400 -0.003 0.000 2.442 195 K HA -0.097 4.220 4.320 -0.005 0.000 0.198 195 K C 1.617 178.215 176.600 -0.004 0.000 1.044 195 K CA 0.576 56.861 56.287 -0.003 0.000 0.948 195 K CB -0.057 32.441 32.500 -0.004 0.000 0.762 195 K HN 0.214 nan 8.250 nan 0.000 0.472 196 K N 0.749 121.146 120.400 -0.005 0.000 2.147 196 K HA -0.041 4.276 4.320 -0.005 0.000 0.205 196 K C 2.090 178.687 176.600 -0.006 0.000 1.049 196 K CA 0.890 57.173 56.287 -0.006 0.000 0.936 196 K CB -0.026 32.469 32.500 -0.009 0.000 0.722 196 K HN 0.230 nan 8.250 nan 0.000 0.446 197 L N -1.531 119.690 121.223 -0.004 0.000 2.316 197 L HA 0.115 4.451 4.340 -0.005 0.000 0.207 197 L C 1.464 178.333 176.870 -0.001 0.000 1.070 197 L CA 0.819 55.657 54.840 -0.003 0.000 0.820 197 L CB 0.028 42.086 42.059 -0.002 0.000 0.992 197 L HN 0.375 nan 8.230 nan 0.000 0.466 198 G N 0.235 109.035 108.800 -0.000 0.000 2.205 198 G HA2 -0.172 3.784 3.960 -0.005 0.000 0.180 198 G HA3 -0.172 3.784 3.960 -0.005 0.000 0.180 198 G C 0.236 175.138 174.900 0.003 0.000 1.004 198 G CA -0.608 44.492 45.100 0.001 0.000 0.670 198 G HN 0.124 nan 8.290 nan 0.000 0.496 199 I N 1.677 122.250 120.570 0.004 0.000 2.587 199 I HA 0.132 4.299 4.170 -0.005 0.000 0.284 199 I C 0.781 176.901 176.117 0.004 0.000 1.134 199 I CA 0.237 61.540 61.300 0.006 0.000 1.410 199 I CB 0.618 38.624 38.000 0.009 0.000 1.392 199 I HN 0.114 nan 8.210 nan 0.000 0.545 200 N N 4.579 123.282 118.700 0.004 0.000 2.272 200 N HA 0.120 4.857 4.740 -0.005 0.000 0.228 200 N C -0.265 175.247 175.510 0.003 0.000 1.206 200 N CA 0.119 53.171 53.050 0.003 0.000 0.855 200 N CB 0.724 39.212 38.487 0.002 0.000 1.248 200 N HN 0.411 nan 8.380 nan 0.000 0.476 201 K N 0.924 121.327 120.400 0.006 0.000 2.267 201 K HA 0.327 4.644 4.320 -0.005 0.000 0.246 201 K C 1.106 177.711 176.600 0.009 0.000 0.954 201 K CA -0.655 55.637 56.287 0.008 0.000 0.824 201 K CB 2.094 34.600 32.500 0.010 0.000 1.167 201 K HN -0.145 nan 8.250 nan 0.000 0.431 202 L N 1.397 122.625 121.223 0.008 0.000 2.151 202 L HA -0.229 4.108 4.340 -0.005 0.000 0.215 202 L C 1.928 178.807 176.870 0.014 0.000 1.084 202 L CA 1.418 56.261 54.840 0.006 0.000 0.764 202 L CB -0.034 42.032 42.059 0.012 0.000 0.891 202 L HN 0.381 nan 8.230 nan 0.000 0.435 203 V N -0.659 119.265 119.914 0.017 0.000 2.719 203 V HA -0.209 3.908 4.120 -0.005 0.000 0.252 203 V C 1.718 177.822 176.094 0.016 0.000 1.065 203 V CA 1.593 63.903 62.300 0.017 0.000 1.086 203 V CB -0.274 31.558 31.823 0.015 0.000 0.700 203 V HN 0.426 nan 8.190 nan 0.000 0.467 204 D N -0.129 120.280 120.400 0.014 0.000 2.378 204 D HA -0.082 4.554 4.640 -0.005 0.000 0.227 204 D C 2.076 178.388 176.300 0.019 0.000 1.012 204 D CA 1.426 55.435 54.000 0.014 0.000 0.905 204 D CB 0.261 41.068 40.800 0.011 0.000 0.895 204 D HN 0.689 nan 8.370 nan 0.000 0.532 205 T N -1.839 112.728 114.554 0.023 0.000 3.014 205 T HA 0.003 4.349 4.350 -0.005 0.000 0.263 205 T C 2.212 176.936 174.700 0.040 0.000 1.078 205 T CA 0.152 62.272 62.100 0.033 0.000 1.135 205 T CB -0.300 68.590 68.868 0.036 0.000 0.895 205 T HN 0.104 nan 8.240 nan 0.000 0.480 206 L N 0.979 122.221 121.223 0.031 0.000 2.376 206 L HA 0.178 4.514 4.340 -0.005 0.000 0.219 206 L C 2.814 179.702 176.870 0.030 0.000 1.133 206 L CA 0.705 55.563 54.840 0.031 0.000 0.816 206 L CB -0.516 41.556 42.059 0.022 0.000 0.933 206 L HN 0.265 nan 8.230 nan 0.000 0.449 207 S N -0.621 115.094 115.700 0.026 0.000 2.558 207 S HA 0.151 4.618 4.470 -0.005 0.000 0.217 207 S C 0.506 175.121 174.600 0.025 0.000 0.975 207 S CA -0.225 57.989 58.200 0.022 0.000 0.912 207 S CB 0.138 63.348 63.200 0.016 0.000 0.776 207 S HN 0.154 nan 8.310 nan 0.000 0.526 208 I N 2.442 123.031 120.570 0.032 0.000 2.389 208 I HA 0.349 4.516 4.170 -0.005 0.000 0.288 208 I C -0.101 176.049 176.117 0.054 0.000 0.999 208 I CA -1.384 59.936 61.300 0.033 0.000 1.129 208 I CB 1.417 39.431 38.000 0.023 0.000 1.288 208 I HN 0.118 nan 8.210 nan 0.000 0.444 209 E N 5.664 125.897 120.200 0.054 0.000 2.534 209 E HA -0.178 4.169 4.350 -0.005 0.000 0.264 209 E C 0.507 177.182 176.600 0.124 0.000 0.981 209 E CA 0.189 56.641 56.400 0.087 0.000 0.948 209 E CB 0.384 30.124 29.700 0.065 0.000 0.934 209 E HN 0.568 nan 8.360 nan 0.000 0.459 210 F N 5.058 125.012 119.950 0.008 0.000 2.054 210 F HA -0.400 4.125 4.527 -0.004 0.000 0.294 210 F C 1.554 177.359 175.800 0.009 0.000 1.126 210 F CA 2.756 60.762 58.000 0.010 0.000 1.226 210 F CB -0.789 38.217 39.000 0.011 0.000 0.947 210 F HN 0.746 nan 8.300 nan 0.000 0.509 211 D N 0.046 120.339 120.400 -0.178 0.000 2.347 211 D HA -0.315 4.322 4.640 -0.005 0.000 0.189 211 D C 2.315 178.462 176.300 -0.256 0.000 1.020 211 D CA 2.394 56.228 54.000 -0.276 0.000 0.875 211 D CB -0.469 40.281 40.800 -0.083 0.000 0.928 211 D HN 0.458 nan 8.370 nan 0.000 0.454 212 K N -0.569 119.746 120.400 -0.141 0.000 2.062 212 K HA -0.056 4.261 4.320 -0.005 0.000 0.205 212 K C 2.235 178.770 176.600 -0.110 0.000 1.051 212 K CA 0.435 56.663 56.287 -0.099 0.000 0.941 212 K CB -0.206 32.265 32.500 -0.048 0.000 0.719 212 K HN 0.060 nan 8.250 nan 0.000 0.440 213 L N 1.822 122.984 121.223 -0.103 0.000 2.093 213 L HA -0.126 4.211 4.340 -0.005 0.000 0.208 213 L C 2.287 179.083 176.870 -0.123 0.000 1.085 213 L CA 1.606 56.405 54.840 -0.070 0.000 0.755 213 L CB -0.353 41.706 42.059 0.001 0.000 0.904 213 L HN 0.116 nan 8.230 nan 0.000 0.435 214 K N -0.496 119.724 120.400 -0.300 0.000 2.020 214 K HA -0.182 4.135 4.320 -0.005 0.000 0.212 214 K C 1.558 178.044 176.600 -0.190 0.000 1.050 214 K CA 1.741 57.805 56.287 -0.371 0.000 0.929 214 K CB -0.677 31.311 32.500 -0.854 0.000 0.714 214 K HN 0.433 nan 8.250 nan 0.000 0.443 215 G N -0.141 108.553 108.800 -0.177 0.000 3.262 215 G HA2 0.042 3.999 3.960 -0.005 0.000 0.228 215 G HA3 0.042 3.999 3.960 -0.005 0.000 0.228 215 G C 0.804 175.661 174.900 -0.072 0.000 1.197 215 G CA -0.202 44.834 45.100 -0.107 0.000 0.819 215 G HN 0.249 nan 8.290 nan 0.000 0.531 216 M N 0.169 119.729 119.600 -0.066 0.000 2.470 216 M HA 0.399 4.876 4.480 -0.005 0.000 0.262 216 M C 1.614 177.897 176.300 -0.029 0.000 1.211 216 M CA 0.377 55.651 55.300 -0.043 0.000 1.125 216 M CB 0.368 32.945 32.600 -0.038 0.000 1.480 216 M HN 0.330 nan 8.290 nan 0.000 0.541 217 I N -3.705 116.850 120.570 -0.025 0.000 4.541 217 I HA 0.635 4.801 4.170 -0.005 0.000 0.337 217 I C 0.555 176.668 176.117 -0.006 0.000 1.338 217 I CA 0.068 61.361 61.300 -0.011 0.000 1.244 217 I CB 0.371 38.373 38.000 0.003 0.000 1.417 217 I HN 0.223 nan 8.210 nan 0.000 0.501 218 G N 2.176 110.969 108.800 -0.012 0.000 2.663 218 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.686 218 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.686 218 G C -0.024 174.897 174.900 0.036 0.000 1.246 218 G CA 0.142 45.241 45.100 -0.001 0.000 0.795 218 G HN 0.399 nan 8.290 nan 0.000 0.627 219 E N 0.176 120.406 120.200 0.051 0.000 2.070 219 E HA -0.101 4.246 4.350 -0.005 0.000 0.197 219 E C 2.914 179.590 176.600 0.127 0.000 1.004 219 E CA 2.637 59.107 56.400 0.117 0.000 0.805 219 E CB -0.188 29.573 29.700 0.102 0.000 0.744 219 E HN 1.041 nan 8.360 nan 0.000 0.451 220 A N 0.498 123.364 122.820 0.077 0.000 1.929 220 A HA -0.151 4.166 4.320 -0.005 0.000 0.216 220 A C 2.024 179.664 177.584 0.094 0.000 1.176 220 A CA 1.388 53.468 52.037 0.071 0.000 0.628 220 A CB -0.267 18.746 19.000 0.022 0.000 0.816 220 A HN 0.079 nan 8.150 nan 0.000 0.444 221 K N -0.534 119.906 120.400 0.066 0.000 2.155 221 K HA 0.039 4.356 4.320 -0.005 0.000 0.203 221 K C 2.157 178.861 176.600 0.173 0.000 1.052 221 K CA 0.851 57.188 56.287 0.083 0.000 0.948 221 K CB -0.190 32.325 32.500 0.026 0.000 0.728 221 K HN 0.420 nan 8.250 nan 0.000 0.448 222 A N 1.462 124.379 122.820 0.163 0.000 1.854 222 A HA -0.142 4.175 4.320 -0.005 0.000 0.214 222 A C 1.817 179.526 177.584 0.208 0.000 1.192 222 A CA 1.329 53.486 52.037 0.200 0.000 0.611 222 A CB -0.270 18.887 19.000 0.261 0.000 0.832 222 A HN 0.175 nan 8.150 nan 0.000 0.442 223 K N -1.561 118.961 120.400 0.204 0.000 2.074 223 K HA -0.211 4.106 4.320 -0.005 0.000 0.209 223 K C 1.978 178.673 176.600 0.158 0.000 1.048 223 K CA 1.942 58.309 56.287 0.134 0.000 0.926 223 K CB -0.423 32.143 32.500 0.111 0.000 0.713 223 K HN 0.656 nan 8.250 nan 0.000 0.444 224 Y N 1.540 121.881 120.300 0.068 0.000 2.109 224 Y HA -0.179 4.367 4.550 -0.006 0.000 0.285 224 Y C 1.951 177.867 175.900 0.027 0.000 1.131 224 Y CA 1.321 59.462 58.100 0.069 0.000 1.121 224 Y CB -0.352 38.131 38.460 0.038 0.000 0.987 224 Y HN -0.081 nan 8.280 nan 0.000 0.495 225 L N -0.073 121.216 121.223 0.109 0.000 2.127 225 L HA -0.253 4.084 4.340 -0.005 0.000 0.211 225 L C 2.490 179.325 176.870 -0.057 0.000 1.089 225 L CA 1.631 56.453 54.840 -0.030 0.000 0.757 225 L CB -0.459 41.652 42.059 0.087 0.000 0.899 225 L HN 0.427 nan 8.230 nan 0.000 0.434 226 I N -0.817 119.757 120.570 0.008 0.000 2.406 226 I HA -0.250 3.917 4.170 -0.005 0.000 0.249 226 I C 2.638 178.752 176.117 -0.005 0.000 1.122 226 I CA 1.226 62.535 61.300 0.014 0.000 1.431 226 I CB 0.146 38.171 38.000 0.041 0.000 1.087 226 I HN 0.292 nan 8.210 nan 0.000 0.424 227 S N 0.344 116.039 115.700 -0.009 0.000 2.453 227 S HA -0.064 4.402 4.470 -0.005 0.000 0.231 227 S C 1.888 176.507 174.600 0.031 0.000 1.005 227 S CA 0.541 58.755 58.200 0.023 0.000 0.949 227 S CB -0.491 62.748 63.200 0.065 0.000 0.774 227 S HN 0.405 nan 8.310 nan 0.000 0.510 228 L N 1.015 122.192 121.223 -0.078 0.000 2.007 228 L HA 0.050 4.387 4.340 -0.005 0.000 0.205 228 L C 3.257 180.163 176.870 0.061 0.000 1.073 228 L CA 1.219 56.018 54.840 -0.068 0.000 0.744 228 L CB -1.009 40.841 42.059 -0.347 0.000 0.898 228 L HN 0.461 nan 8.230 nan 0.000 0.435 229 A N 0.218 123.046 122.820 0.012 0.000 1.865 229 A HA -0.249 4.068 4.320 -0.005 0.000 0.217 229 A C 2.285 179.891 177.584 0.036 0.000 1.191 229 A CA 1.763 53.822 52.037 0.037 0.000 0.623 229 A CB -0.647 18.363 19.000 0.017 0.000 0.826 229 A HN 0.309 nan 8.150 nan 0.000 0.444 230 R N -1.341 119.174 120.500 0.025 0.000 2.341 230 R HA -0.069 4.268 4.340 -0.005 0.000 0.213 230 R C 0.105 176.422 176.300 0.028 0.000 1.082 230 R CA 0.825 56.937 56.100 0.020 0.000 1.017 230 R CB -0.231 30.076 30.300 0.011 0.000 0.860 230 R HN 0.627 nan 8.270 nan 0.000 0.473 231 D N -0.232 120.200 120.400 0.054 0.000 2.775 231 D HA -0.162 4.474 4.640 -0.005 0.000 0.235 231 D C -0.424 175.916 176.300 0.067 0.000 1.120 231 D CA 1.047 55.086 54.000 0.065 0.000 0.708 231 D CB -1.000 39.808 40.800 0.013 0.000 1.084 231 D HN 0.514 nan 8.370 nan 0.000 0.434 232 E N -0.934 119.316 120.200 0.083 0.000 2.601 232 E HA 0.079 4.426 4.350 -0.005 0.000 0.219 232 E C 0.074 176.720 176.600 0.076 0.000 0.964 232 E CA -0.542 55.893 56.400 0.058 0.000 1.050 232 E CB 0.454 30.168 29.700 0.024 0.000 1.068 232 E HN 0.539 nan 8.360 nan 0.000 0.496 233 Y N 2.338 122.638 120.300 0.001 0.000 2.632 233 Y HA 0.095 4.642 4.550 -0.005 0.000 0.329 233 Y C -0.309 175.603 175.900 0.019 0.000 1.174 233 Y CA 0.199 58.291 58.100 -0.013 0.000 1.469 233 Y CB 0.355 38.769 38.460 -0.076 0.000 1.242 233 Y HN -0.135 nan 8.280 nan 0.000 0.540 234 N N 4.847 123.140 118.700 -0.680 0.000 2.839 234 N HA 0.106 4.843 4.740 -0.005 0.000 0.230 234 N C -2.085 173.115 175.510 -0.517 0.000 1.388 234 N CA -0.420 52.353 53.050 -0.461 0.000 0.747 234 N CB 0.405 38.792 38.487 -0.166 0.000 1.411 234 N HN 0.574 nan 8.380 nan 0.000 0.556 235 E N 2.028 121.825 120.200 -0.671 0.000 2.227 235 E HA 0.421 4.768 4.350 -0.005 0.000 0.282 235 E C -2.161 174.347 176.600 -0.154 0.000 1.015 235 E CA -1.598 54.603 56.400 -0.332 0.000 0.823 235 E CB 1.262 30.824 29.700 -0.230 0.000 1.081 235 E HN 0.446 nan 8.360 nan 0.000 0.396 236 P HA 0.255 nan 4.420 nan 0.000 0.278 236 P C -0.042 177.229 177.300 -0.048 0.000 1.238 236 P CA -0.662 62.406 63.100 -0.054 0.000 0.794 236 P CB 0.719 32.396 31.700 -0.039 0.000 0.955 237 I N 3.114 123.672 120.570 -0.020 0.000 2.845 237 I HA -0.098 4.069 4.170 -0.005 0.000 0.290 237 I C 1.190 177.309 176.117 0.003 0.000 1.202 237 I CA 1.142 62.440 61.300 -0.003 0.000 1.406 237 I CB -0.620 37.414 38.000 0.057 0.000 1.383 237 I HN 0.353 nan 8.210 nan 0.000 0.549 238 R N 3.033 123.531 120.500 -0.004 0.000 2.621 238 R HA 0.633 4.970 4.340 -0.005 0.000 0.292 238 R C -0.612 175.703 176.300 0.026 0.000 0.969 238 R CA -0.799 55.306 56.100 0.009 0.000 0.887 238 R CB 0.364 30.663 30.300 -0.002 0.000 1.180 238 R HN 0.321 nan 8.270 nan 0.000 0.450 239 T N 3.273 117.847 114.554 0.033 0.000 2.829 239 T HA 0.092 4.439 4.350 -0.005 0.000 0.293 239 T C 0.096 174.820 174.700 0.040 0.000 0.970 239 T CA -0.020 62.105 62.100 0.042 0.000 1.168 239 T CB 0.049 68.940 68.868 0.038 0.000 0.911 239 T HN 0.288 nan 8.240 nan 0.000 0.535 240 R N 1.995 122.525 120.500 0.049 0.000 2.441 240 R HA 0.425 4.762 4.340 -0.005 0.000 0.284 240 R C -0.539 175.793 176.300 0.054 0.000 1.070 240 R CA -0.544 55.587 56.100 0.051 0.000 1.047 240 R CB 0.804 31.140 30.300 0.059 0.000 1.016 240 R HN 0.386 nan 8.270 nan 0.000 0.477 241 V N 3.046 122.996 119.914 0.060 0.000 2.334 241 V HA 0.246 4.362 4.120 -0.005 0.000 0.281 241 V C 0.121 176.276 176.094 0.102 0.000 1.016 241 V CA -1.120 61.224 62.300 0.073 0.000 0.832 241 V CB 1.001 32.870 31.823 0.076 0.000 0.999 241 V HN 0.662 nan 8.190 nan 0.000 0.439 242 R N 3.988 124.549 120.500 0.103 0.000 2.526 242 R HA -0.032 4.305 4.340 -0.005 0.000 0.319 242 R C 0.613 177.078 176.300 0.276 0.000 0.888 242 R CA 1.109 57.296 56.100 0.145 0.000 1.127 242 R CB -0.027 30.330 30.300 0.095 0.000 0.888 242 R HN 0.738 nan 8.270 nan 0.000 0.410 243 K N 1.625 122.179 120.400 0.256 0.000 2.353 243 K HA 0.114 4.431 4.320 -0.005 0.000 0.195 243 K C -0.434 176.254 176.600 0.148 0.000 1.031 243 K CA 0.563 56.986 56.287 0.226 0.000 1.079 243 K CB 0.504 33.046 32.500 0.070 0.000 0.857 243 K HN 0.773 nan 8.250 nan 0.000 0.535 244 S N -0.135 115.759 115.700 0.324 0.000 2.547 244 S HA 0.535 5.002 4.470 -0.005 0.000 0.270 244 S C -1.210 173.621 174.600 0.385 0.000 1.150 244 S CA -1.060 57.304 58.200 0.273 0.000 0.850 244 S CB 1.573 64.823 63.200 0.083 0.000 1.118 244 S HN -0.070 nan 8.310 nan 0.000 0.461 245 I N 1.562 122.393 120.570 0.435 0.000 2.619 245 I HA 0.773 4.940 4.170 -0.005 0.000 0.292 245 I C 0.467 176.771 176.117 0.313 0.000 1.100 245 I CA -0.389 61.098 61.300 0.311 0.000 1.043 245 I CB 1.605 39.757 38.000 0.253 0.000 1.239 245 I HN 1.090 nan 8.210 nan 0.000 0.420 246 G N 4.244 113.182 108.800 0.230 0.000 2.727 246 G HA2 0.805 4.762 3.960 -0.005 0.000 0.289 246 G HA3 0.805 4.762 3.960 -0.005 0.000 0.289 246 G C -1.674 173.336 174.900 0.183 0.000 1.418 246 G CA -0.648 44.581 45.100 0.215 0.000 0.818 246 G HN 0.521 nan 8.290 nan 0.000 0.486 247 R N -1.098 119.500 120.500 0.163 0.000 2.561 247 R HA 0.683 5.020 4.340 -0.005 0.000 0.266 247 R C -2.105 174.262 176.300 0.113 0.000 1.091 247 R CA -0.575 55.610 56.100 0.141 0.000 0.927 247 R CB 1.616 32.015 30.300 0.164 0.000 1.240 247 R HN 0.721 nan 8.270 nan 0.000 0.449 248 I N 4.605 125.230 120.570 0.093 0.000 2.692 248 I HA 0.686 4.853 4.170 -0.005 0.000 0.293 248 I C -1.386 174.772 176.117 0.068 0.000 1.200 248 I CA -0.888 60.454 61.300 0.071 0.000 1.036 248 I CB 2.124 40.153 38.000 0.049 0.000 1.258 248 I HN 0.553 nan 8.210 nan 0.000 0.421 249 V N 1.880 121.831 119.914 0.061 0.000 2.962 249 V HA 0.658 4.775 4.120 -0.005 0.000 0.313 249 V C -0.289 175.801 176.094 -0.006 0.000 1.099 249 V CA -0.553 61.785 62.300 0.063 0.000 0.971 249 V CB 1.578 33.482 31.823 0.135 0.000 1.028 249 V HN 0.687 nan 8.190 nan 0.000 0.430 250 T N 4.223 118.767 114.554 -0.018 0.000 2.845 250 T HA 0.596 4.943 4.350 -0.005 0.000 0.288 250 T C -0.034 174.551 174.700 -0.191 0.000 0.980 250 T CA -0.270 61.778 62.100 -0.087 0.000 1.071 250 T CB 0.976 69.818 68.868 -0.042 0.000 0.941 250 T HN 0.669 nan 8.240 nan 0.000 0.487 251 M N 2.597 121.972 119.600 -0.374 0.000 2.274 251 M HA 0.310 4.787 4.480 -0.005 0.000 0.344 251 M C 1.364 177.547 176.300 -0.194 0.000 1.161 251 M CA -0.751 54.143 55.300 -0.676 0.000 1.126 251 M CB 1.010 33.071 32.600 -0.897 0.000 1.522 251 M HN 0.461 nan 8.290 nan 0.000 0.461 252 K N 1.341 121.748 120.400 0.011 0.000 2.059 252 K HA -0.153 4.163 4.320 -0.005 0.000 0.212 252 K C 0.209 176.844 176.600 0.058 0.000 1.050 252 K CA 1.642 57.988 56.287 0.098 0.000 0.927 252 K CB 0.005 32.605 32.500 0.168 0.000 0.714 252 K HN 0.643 nan 8.250 nan 0.000 0.447 253 R N -0.284 120.232 120.500 0.028 0.000 2.771 253 R HA 0.366 4.703 4.340 -0.005 0.000 0.274 253 R C -1.032 175.254 176.300 -0.023 0.000 0.987 253 R CA -0.958 55.153 56.100 0.018 0.000 0.908 253 R CB 0.816 31.138 30.300 0.036 0.000 1.213 253 R HN -0.173 nan 8.270 nan 0.000 0.468 254 N N 0.833 119.521 118.700 -0.018 0.000 2.454 254 N HA 0.079 4.816 4.740 -0.005 0.000 0.254 254 N C -0.726 174.772 175.510 -0.019 0.000 1.228 254 N CA 0.293 53.324 53.050 -0.031 0.000 0.900 254 N CB 1.423 39.898 38.487 -0.019 0.000 1.089 254 N HN 0.531 nan 8.380 nan 0.000 0.449 255 S N -0.076 115.609 115.700 -0.025 0.000 2.638 255 S HA 0.490 4.957 4.470 -0.005 0.000 0.274 255 S C 0.140 174.736 174.600 -0.008 0.000 1.157 255 S CA -0.663 57.534 58.200 -0.006 0.000 0.826 255 S CB 1.599 64.805 63.200 0.010 0.000 1.139 255 S HN 0.605 nan 8.310 nan 0.000 0.474 256 R N 0.588 121.088 120.500 0.000 0.000 2.541 256 R HA 0.244 4.580 4.340 -0.005 0.000 0.332 256 R C -0.559 175.743 176.300 0.005 0.000 0.951 256 R CA -0.276 55.824 56.100 -0.000 0.000 1.136 256 R CB 0.219 30.519 30.300 0.000 0.000 1.449 256 R HN 0.409 nan 8.270 nan 0.000 0.531 257 N N 2.193 120.899 118.700 0.010 0.000 2.406 257 N HA -0.039 4.698 4.740 -0.005 0.000 0.265 257 N C 0.978 176.494 175.510 0.010 0.000 1.203 257 N CA -0.050 53.008 53.050 0.013 0.000 0.945 257 N CB 0.891 39.389 38.487 0.019 0.000 1.165 257 N HN 0.088 nan 8.380 nan 0.000 0.485 258 L N 3.901 125.127 121.223 0.005 0.000 2.013 258 L HA -0.142 4.195 4.340 -0.005 0.000 0.212 258 L C 1.658 178.517 176.870 -0.019 0.000 1.073 258 L CA 1.849 56.686 54.840 -0.005 0.000 0.753 258 L CB -0.282 41.778 42.059 0.002 0.000 0.890 258 L HN 0.530 nan 8.230 nan 0.000 0.432 259 E N -0.287 119.908 120.200 -0.008 0.000 2.267 259 E HA -0.277 4.070 4.350 -0.005 0.000 0.197 259 E C 1.995 178.587 176.600 -0.014 0.000 0.998 259 E CA 1.380 57.772 56.400 -0.014 0.000 0.830 259 E CB -0.151 29.550 29.700 0.003 0.000 0.751 259 E HN 0.764 nan 8.360 nan 0.000 0.491 260 E N 0.177 120.385 120.200 0.013 0.000 2.276 260 E HA 0.008 4.355 4.350 -0.005 0.000 0.193 260 E C 2.048 178.722 176.600 0.123 0.000 0.983 260 E CA 0.041 56.473 56.400 0.053 0.000 0.861 260 E CB 0.186 29.928 29.700 0.070 0.000 0.817 260 E HN 0.161 nan 8.360 nan 0.000 0.485 261 I N 0.918 121.540 120.570 0.086 0.000 2.333 261 I HA -0.183 3.984 4.170 -0.005 0.000 0.246 261 I C 2.339 178.478 176.117 0.037 0.000 1.106 261 I CA 0.693 62.071 61.300 0.128 0.000 1.411 261 I CB -0.138 37.878 38.000 0.027 0.000 1.082 261 I HN 0.017 nan 8.210 nan 0.000 0.420 262 K N 0.746 121.057 120.400 -0.148 0.000 2.077 262 K HA -0.223 4.094 4.320 -0.005 0.000 0.213 262 K C -0.452 175.803 176.600 -0.574 0.000 1.051 262 K CA 2.120 58.112 56.287 -0.492 0.000 0.929 262 K CB -1.323 30.854 32.500 -0.539 0.000 0.715 262 K HN 0.262 nan 8.250 nan 0.000 0.451 263 P HA -0.172 nan 4.420 nan 0.000 0.215 263 P C 0.892 178.105 177.300 -0.146 0.000 1.153 263 P CA 1.405 64.382 63.100 -0.204 0.000 0.853 263 P CB -0.071 31.475 31.700 -0.257 0.000 0.788 264 Y N -0.934 119.333 120.300 -0.056 0.000 2.145 264 Y HA -0.141 4.407 4.550 -0.004 0.000 0.286 264 Y C 2.313 178.217 175.900 0.007 0.000 1.145 264 Y CA 0.870 58.964 58.100 -0.009 0.000 1.148 264 Y CB -1.435 37.016 38.460 -0.014 0.000 0.981 264 Y HN -0.126 nan 8.280 nan 0.000 0.507 265 L N -1.137 120.148 121.223 0.103 0.000 2.131 265 L HA -0.175 4.162 4.340 -0.005 0.000 0.210 265 L C 1.752 178.753 176.870 0.218 0.000 1.092 265 L CA 1.685 56.578 54.840 0.087 0.000 0.759 265 L CB -0.808 41.245 42.059 -0.009 0.000 0.903 265 L HN 0.056 nan 8.230 nan 0.000 0.435 266 F N -0.214 119.773 119.950 0.062 0.000 2.259 266 F HA 0.016 4.540 4.527 -0.005 0.000 0.298 266 F C 2.697 178.533 175.800 0.060 0.000 1.088 266 F CA 0.870 58.897 58.000 0.044 0.000 1.358 266 F CB -1.005 38.127 39.000 0.220 0.000 1.040 266 F HN 0.117 nan 8.300 nan 0.000 0.505 267 R N 0.451 121.102 120.500 0.252 0.000 2.073 267 R HA -0.121 4.216 4.340 -0.005 0.000 0.234 267 R C 2.402 178.800 176.300 0.164 0.000 1.134 267 R CA 1.520 57.722 56.100 0.170 0.000 0.952 267 R CB -0.539 29.835 30.300 0.123 0.000 0.850 267 R HN 0.161 nan 8.270 nan 0.000 0.433 268 A N 0.313 123.236 122.820 0.173 0.000 1.972 268 A HA -0.145 4.172 4.320 -0.005 0.000 0.219 268 A C 2.107 179.814 177.584 0.204 0.000 1.169 268 A CA 1.361 53.501 52.037 0.173 0.000 0.635 268 A CB -0.478 18.617 19.000 0.157 0.000 0.810 268 A HN 0.350 nan 8.150 nan 0.000 0.446 269 I N -0.876 119.798 120.570 0.173 0.000 2.233 269 I HA -0.153 4.014 4.170 -0.005 0.000 0.243 269 I C 2.475 178.691 176.117 0.166 0.000 1.093 269 I CA 0.961 62.362 61.300 0.168 0.000 1.380 269 I CB -0.276 37.638 38.000 -0.143 0.000 1.067 269 I HN 0.214 nan 8.210 nan 0.000 0.413 270 E N 0.880 121.154 120.200 0.123 0.000 2.097 270 E HA -0.277 4.070 4.350 -0.005 0.000 0.196 270 E C 1.997 178.712 176.600 0.192 0.000 1.000 270 E CA 1.500 57.995 56.400 0.159 0.000 0.804 270 E CB -0.221 29.568 29.700 0.148 0.000 0.740 270 E HN 0.524 nan 8.360 nan 0.000 0.454 271 E N -0.173 120.130 120.200 0.171 0.000 2.358 271 E HA -0.015 4.332 4.350 -0.005 0.000 0.195 271 E C 1.990 178.717 176.600 0.211 0.000 1.010 271 E CA 0.331 56.831 56.400 0.166 0.000 0.856 271 E CB 0.218 29.985 29.700 0.112 0.000 0.795 271 E HN 0.042 nan 8.360 nan 0.000 0.504 272 S N -0.040 115.803 115.700 0.237 0.000 2.357 272 S HA -0.115 4.351 4.470 -0.005 0.000 0.221 272 S C 1.577 176.214 174.600 0.062 0.000 1.031 272 S CA 0.777 59.104 58.200 0.211 0.000 0.982 272 S CB -0.255 63.185 63.200 0.399 0.000 0.853 272 S HN 0.350 nan 8.310 nan 0.000 0.458 273 Y N 0.020 120.280 120.300 -0.067 0.000 2.200 273 Y HA -0.180 4.367 4.550 -0.006 0.000 0.290 273 Y C 2.337 178.222 175.900 -0.025 0.000 1.137 273 Y CA 1.537 59.560 58.100 -0.127 0.000 1.163 273 Y CB -0.411 37.980 38.460 -0.114 0.000 0.988 273 Y HN 0.246 nan 8.280 nan 0.000 0.518 274 Y N 0.901 121.260 120.300 0.097 0.000 2.114 274 Y HA -0.358 4.189 4.550 -0.006 0.000 0.282 274 Y C 2.439 178.337 175.900 -0.002 0.000 1.165 274 Y CA 2.108 60.234 58.100 0.043 0.000 1.148 274 Y CB -0.295 38.195 38.460 0.050 0.000 0.972 274 Y HN -0.045 nan 8.280 nan 0.000 0.504 275 K N -0.221 120.282 120.400 0.172 0.000 2.209 275 K HA -0.132 4.184 4.320 -0.005 0.000 0.204 275 K C 1.960 178.518 176.600 -0.070 0.000 1.048 275 K CA 1.168 57.500 56.287 0.076 0.000 0.940 275 K CB -0.246 32.326 32.500 0.119 0.000 0.729 275 K HN 0.353 nan 8.250 nan 0.000 0.451 276 L N 1.209 122.339 121.223 -0.155 0.000 2.056 276 L HA -0.156 4.181 4.340 -0.005 0.000 0.207 276 L C 0.127 176.837 176.870 -0.268 0.000 1.078 276 L CA 0.748 55.415 54.840 -0.288 0.000 0.749 276 L CB -0.786 40.989 42.059 -0.473 0.000 0.901 276 L HN 0.493 nan 8.230 nan 0.000 0.433 277 D N 1.226 121.485 120.400 -0.236 0.000 7.273 277 D HA -0.305 4.332 4.640 -0.005 0.000 0.120 277 D C 0.262 176.445 176.300 -0.194 0.000 0.934 277 D CA 0.977 54.845 54.000 -0.220 0.000 0.889 277 D CB 0.249 40.896 40.800 -0.256 0.000 1.517 277 D HN 0.373 nan 8.370 nan 0.000 0.854 278 K N 0.950 121.256 120.400 -0.156 0.000 3.695 278 K HA -0.245 4.072 4.320 -0.005 0.000 0.416 278 K C 0.652 177.166 176.600 -0.143 0.000 0.459 278 K CA 1.678 57.889 56.287 -0.126 0.000 1.825 278 K CB -1.549 30.883 32.500 -0.113 0.000 0.891 278 K HN 0.752 nan 8.250 nan 0.000 0.469 279 R N 1.772 122.140 120.500 -0.220 0.000 2.537 279 R HA 0.179 4.516 4.340 -0.005 0.000 0.280 279 R C 0.461 176.649 176.300 -0.186 0.000 1.058 279 R CA 0.052 55.999 56.100 -0.255 0.000 1.057 279 R CB 0.243 30.224 30.300 -0.531 0.000 0.973 279 R HN 0.120 nan 8.270 nan 0.000 0.438 280 I N 5.619 126.164 120.570 -0.042 0.000 2.312 280 I HA 0.276 4.443 4.170 -0.005 0.000 0.290 280 I C -2.075 174.160 176.117 0.197 0.000 1.008 280 I CA -3.016 58.304 61.300 0.033 0.000 1.226 280 I CB 1.082 39.116 38.000 0.056 0.000 1.371 280 I HN 0.329 nan 8.210 nan 0.000 0.468 281 P HA 0.346 nan 4.420 nan 0.000 0.286 281 P C -0.215 177.225 177.300 0.235 0.000 1.261 281 P CA -0.555 62.741 63.100 0.327 0.000 0.821 281 P CB 1.651 33.603 31.700 0.420 0.000 1.013 282 K N 0.608 121.119 120.400 0.185 0.000 2.358 282 K HA 0.410 4.727 4.320 -0.005 0.000 0.197 282 K C 0.432 177.170 176.600 0.231 0.000 1.025 282 K CA 0.010 56.413 56.287 0.194 0.000 1.104 282 K CB 0.712 33.290 32.500 0.130 0.000 0.855 282 K HN 0.505 nan 8.250 nan 0.000 0.531 283 A N 1.437 124.366 122.820 0.181 0.000 2.414 283 A HA 0.652 4.969 4.320 -0.005 0.000 0.306 283 A C -1.422 176.195 177.584 0.055 0.000 1.054 283 A CA -0.681 51.414 52.037 0.096 0.000 0.724 283 A CB 1.214 20.226 19.000 0.021 0.000 1.267 283 A HN 0.204 nan 8.150 nan 0.000 0.418 284 I N 1.593 122.094 120.570 -0.115 0.000 2.689 284 I HA 0.599 4.766 4.170 -0.005 0.000 0.299 284 I C -1.338 174.459 176.117 -0.533 0.000 1.059 284 I CA -0.562 60.563 61.300 -0.291 0.000 1.055 284 I CB 1.772 39.670 38.000 -0.170 0.000 1.243 284 I HN 0.757 nan 8.210 nan 0.000 0.425 285 H N 5.769 124.712 119.070 -0.212 0.000 2.759 285 H HA 0.364 4.917 4.556 -0.005 0.000 0.354 285 H C -1.223 174.027 175.328 -0.131 0.000 1.074 285 H CA -0.561 55.409 56.048 -0.129 0.000 1.226 285 H CB 2.409 32.111 29.762 -0.101 0.000 1.648 285 H HN 0.241 nan 8.280 nan 0.000 0.529 286 V N 3.985 123.911 119.914 0.020 0.000 2.432 286 V HA 0.149 4.266 4.120 -0.005 0.000 0.275 286 V C 0.192 176.303 176.094 0.029 0.000 1.043 286 V CA -0.570 61.736 62.300 0.011 0.000 0.925 286 V CB 1.554 33.385 31.823 0.013 0.000 0.985 286 V HN 0.421 nan 8.190 nan 0.000 0.466 287 V N 4.773 124.699 119.914 0.019 0.000 2.384 287 V HA 0.754 4.871 4.120 -0.005 0.000 0.287 287 V C 0.332 176.430 176.094 0.006 0.000 1.020 287 V CA -0.473 61.834 62.300 0.012 0.000 0.850 287 V CB 1.563 33.390 31.823 0.007 0.000 0.987 287 V HN 0.959 nan 8.190 nan 0.000 0.436 288 A N 4.916 127.736 122.820 0.000 0.000 2.318 288 A HA 0.830 5.147 4.320 -0.005 0.000 0.324 288 A C -0.709 176.867 177.584 -0.012 0.000 1.170 288 A CA -0.536 51.496 52.037 -0.008 0.000 0.810 288 A CB 1.480 20.475 19.000 -0.009 0.000 1.198 288 A HN 0.625 nan 8.150 nan 0.000 0.484 289 V N 3.020 122.923 119.914 -0.019 0.000 2.394 289 V HA 0.474 4.591 4.120 -0.005 0.000 0.282 289 V C 0.908 176.989 176.094 -0.023 0.000 1.031 289 V CA 0.005 62.294 62.300 -0.019 0.000 0.881 289 V CB 1.285 33.097 31.823 -0.018 0.000 0.982 289 V HN 1.103 nan 8.190 nan 0.000 0.451 290 T N 0.821 115.365 114.554 -0.017 0.000 2.862 290 T HA 0.334 4.681 4.350 -0.005 0.000 0.276 290 T C 1.055 175.747 174.700 -0.014 0.000 0.974 290 T CA -0.465 61.625 62.100 -0.016 0.000 0.966 290 T CB 1.119 69.980 68.868 -0.012 0.000 1.072 290 T HN 0.644 nan 8.240 nan 0.000 0.538 291 E N 0.886 121.079 120.200 -0.012 0.000 2.086 291 E HA -0.239 4.108 4.350 -0.005 0.000 0.205 291 E C 1.319 177.916 176.600 -0.004 0.000 1.027 291 E CA 2.049 58.444 56.400 -0.008 0.000 0.830 291 E CB -0.282 29.414 29.700 -0.007 0.000 0.751 291 E HN 0.906 nan 8.360 nan 0.000 0.456 292 D N -0.472 119.925 120.400 -0.005 0.000 2.319 292 D HA 0.032 4.668 4.640 -0.005 0.000 0.230 292 D C 0.310 176.607 176.300 -0.004 0.000 1.094 292 D CA -0.006 53.992 54.000 -0.004 0.000 0.856 292 D CB 0.054 40.851 40.800 -0.005 0.000 0.915 292 D HN 0.090 nan 8.370 nan 0.000 0.517 293 L N -0.736 120.484 121.223 -0.005 0.000 4.351 293 L HA -0.191 4.146 4.340 -0.005 0.000 0.410 293 L C -0.247 176.618 176.870 -0.008 0.000 1.150 293 L CA 0.435 55.272 54.840 -0.006 0.000 0.961 293 L CB -1.904 40.154 42.059 -0.003 0.000 2.130 293 L HN 0.145 nan 8.230 nan 0.000 0.787 294 D N 0.363 120.757 120.400 -0.009 0.000 2.382 294 D HA 0.461 5.098 4.640 -0.005 0.000 0.245 294 D C 0.346 176.639 176.300 -0.012 0.000 1.120 294 D CA 0.070 54.063 54.000 -0.011 0.000 0.890 294 D CB 0.640 41.434 40.800 -0.010 0.000 1.201 294 D HN 0.208 nan 8.370 nan 0.000 0.433 295 I N 2.814 123.376 120.570 -0.013 0.000 2.321 295 I HA 0.232 4.399 4.170 -0.005 0.000 0.291 295 I C -0.111 175.997 176.117 -0.014 0.000 0.998 295 I CA -0.697 60.595 61.300 -0.014 0.000 1.227 295 I CB 1.623 39.614 38.000 -0.016 0.000 1.368 295 I HN -0.047 nan 8.210 nan 0.000 0.466 296 V N 5.546 125.453 119.914 -0.011 0.000 2.680 296 V HA 0.694 4.811 4.120 -0.005 0.000 0.309 296 V C -0.299 175.793 176.094 -0.003 0.000 1.052 296 V CA -0.173 62.122 62.300 -0.008 0.000 0.908 296 V CB 2.412 34.231 31.823 -0.006 0.000 1.001 296 V HN 0.878 nan 8.190 nan 0.000 0.431 297 S N 6.009 121.710 115.700 0.002 0.000 2.556 297 S HA 0.821 5.288 4.470 -0.005 0.000 0.271 297 S C -1.390 173.234 174.600 0.040 0.000 1.135 297 S CA -1.039 57.172 58.200 0.020 0.000 0.858 297 S CB 2.547 65.756 63.200 0.015 0.000 1.114 297 S HN 0.522 nan 8.310 nan 0.000 0.468 298 R N 0.703 121.237 120.500 0.058 0.000 2.575 298 R HA 0.783 5.120 4.340 -0.005 0.000 0.293 298 R C 0.121 176.457 176.300 0.060 0.000 0.983 298 R CA -0.325 55.806 56.100 0.052 0.000 0.887 298 R CB 1.534 31.845 30.300 0.018 0.000 1.184 298 R HN 1.038 nan 8.270 nan 0.000 0.445 299 G N 0.591 109.412 108.800 0.035 0.000 3.042 299 G HA2 0.777 4.734 3.960 -0.005 0.000 0.278 299 G HA3 0.777 4.734 3.960 -0.005 0.000 0.278 299 G C -1.303 173.424 174.900 -0.288 0.000 1.371 299 G CA -0.584 44.352 45.100 -0.273 0.000 1.009 299 G HN 0.369 nan 8.290 nan 0.000 0.523 300 R N -0.677 119.564 120.500 -0.431 0.000 2.647 300 R HA 0.428 4.765 4.340 -0.005 0.000 0.260 300 R C -1.585 174.485 176.300 -0.382 0.000 1.154 300 R CA -0.421 55.458 56.100 -0.367 0.000 1.029 300 R CB 1.510 31.581 30.300 -0.382 0.000 1.262 300 R HN 0.569 nan 8.270 nan 0.000 0.437 301 T N 4.663 119.011 114.554 -0.343 0.000 2.795 301 T HA 0.467 4.813 4.350 -0.005 0.000 0.282 301 T C -0.752 173.752 174.700 -0.327 0.000 0.980 301 T CA -0.023 61.950 62.100 -0.212 0.000 1.012 301 T CB 0.292 69.091 68.868 -0.114 0.000 0.936 301 T HN 0.233 nan 8.240 nan 0.000 0.457 302 F N 3.373 123.259 119.950 -0.107 0.000 2.425 302 F HA 0.369 4.893 4.527 -0.005 0.000 0.331 302 F C -1.398 174.256 175.800 -0.243 0.000 1.085 302 F CA -2.331 55.540 58.000 -0.215 0.000 1.028 302 F CB 1.288 40.140 39.000 -0.246 0.000 1.177 302 F HN 0.389 nan 8.300 nan 0.000 0.487 303 P HA -0.148 nan 4.420 nan 0.000 0.214 303 P C 0.013 177.295 177.300 -0.030 0.000 1.163 303 P CA 1.601 64.641 63.100 -0.099 0.000 0.883 303 P CB -0.171 31.473 31.700 -0.094 0.000 0.788 304 H N -1.364 117.800 119.070 0.157 0.000 2.505 304 H HA 0.484 5.037 4.556 -0.005 0.000 0.358 304 H C 0.650 176.043 175.328 0.108 0.000 1.304 304 H CA -0.971 55.140 56.048 0.104 0.000 1.393 304 H CB -0.149 29.652 29.762 0.065 0.000 1.591 304 H HN -0.043 nan 8.280 nan 0.000 0.595 305 G N 0.034 108.984 108.800 0.251 0.000 2.544 305 G HA2 0.358 4.315 3.960 -0.005 0.000 0.242 305 G HA3 0.358 4.315 3.960 -0.005 0.000 0.242 305 G C -0.183 174.817 174.900 0.167 0.000 1.247 305 G CA -0.680 44.532 45.100 0.186 0.000 0.840 305 G HN 0.567 nan 8.290 nan 0.000 0.578 306 I N 1.618 122.266 120.570 0.131 0.000 2.304 306 I HA 0.182 4.349 4.170 -0.005 0.000 0.291 306 I C 0.922 177.131 176.117 0.153 0.000 1.018 306 I CA -0.419 60.918 61.300 0.061 0.000 1.260 306 I CB 1.399 39.477 38.000 0.131 0.000 1.390 306 I HN 0.528 nan 8.210 nan 0.000 0.475 307 S N 4.539 120.277 115.700 0.064 0.000 2.614 307 S HA 0.195 4.662 4.470 -0.005 0.000 0.265 307 S C 1.077 175.686 174.600 0.015 0.000 1.303 307 S CA -0.689 57.555 58.200 0.075 0.000 1.000 307 S CB 1.490 64.679 63.200 -0.018 0.000 0.935 307 S HN 0.707 nan 8.310 nan 0.000 0.551 308 K N 0.979 121.245 120.400 -0.224 0.000 2.059 308 K HA -0.214 4.103 4.320 -0.005 0.000 0.212 308 K C 1.731 178.250 176.600 -0.137 0.000 1.050 308 K CA 2.233 58.135 56.287 -0.642 0.000 0.927 308 K CB -0.453 31.698 32.500 -0.581 0.000 0.714 308 K HN 0.723 nan 8.250 nan 0.000 0.447 309 E N -0.355 119.800 120.200 -0.074 0.000 2.077 309 E HA -0.125 4.222 4.350 -0.005 0.000 0.193 309 E C 2.036 178.652 176.600 0.027 0.000 0.989 309 E CA 1.830 58.215 56.400 -0.025 0.000 0.800 309 E CB -0.732 28.914 29.700 -0.089 0.000 0.746 309 E HN 0.315 nan 8.360 nan 0.000 0.452 310 T N 0.573 115.120 114.554 -0.012 0.000 2.803 310 T HA -0.173 4.174 4.350 -0.005 0.000 0.269 310 T C 1.870 176.599 174.700 0.048 0.000 1.052 310 T CA 1.443 63.530 62.100 -0.022 0.000 1.136 310 T CB -0.331 68.462 68.868 -0.126 0.000 0.864 310 T HN 0.327 nan 8.240 nan 0.000 0.467 311 A N -0.203 122.675 122.820 0.097 0.000 1.970 311 A HA 0.055 4.372 4.320 -0.005 0.000 0.216 311 A C 1.958 179.598 177.584 0.094 0.000 1.170 311 A CA 0.836 52.977 52.037 0.173 0.000 0.645 311 A CB -0.756 18.452 19.000 0.348 0.000 0.816 311 A HN 0.531 nan 8.150 nan 0.000 0.447 312 Y N 0.715 121.000 120.300 -0.025 0.000 2.145 312 Y HA -0.196 4.351 4.550 -0.005 0.000 0.286 312 Y C 3.063 178.991 175.900 0.045 0.000 1.145 312 Y CA 2.005 60.046 58.100 -0.098 0.000 1.148 312 Y CB -0.230 38.024 38.460 -0.344 0.000 0.981 312 Y HN 0.300 nan 8.280 nan 0.000 0.507 313 S N -0.500 115.315 115.700 0.193 0.000 2.368 313 S HA -0.203 4.264 4.470 -0.005 0.000 0.225 313 S C 1.877 176.580 174.600 0.171 0.000 1.030 313 S CA 1.480 59.779 58.200 0.164 0.000 0.999 313 S CB -0.270 62.998 63.200 0.114 0.000 0.844 313 S HN 0.345 nan 8.310 nan 0.000 0.459 314 E N 1.917 122.221 120.200 0.174 0.000 2.072 314 E HA -0.096 4.251 4.350 -0.005 0.000 0.191 314 E C 2.266 178.957 176.600 0.152 0.000 0.985 314 E CA 1.461 57.979 56.400 0.196 0.000 0.801 314 E CB -0.426 29.442 29.700 0.280 0.000 0.750 314 E HN 0.532 nan 8.360 nan 0.000 0.452 315 S N -0.677 115.111 115.700 0.147 0.000 2.368 315 S HA -0.150 4.317 4.470 -0.005 0.000 0.225 315 S C 2.173 176.850 174.600 0.129 0.000 1.030 315 S CA 1.351 59.621 58.200 0.117 0.000 0.999 315 S CB -0.834 62.441 63.200 0.126 0.000 0.844 315 S HN 0.110 nan 8.310 nan 0.000 0.459 316 V N 2.954 122.980 119.914 0.186 0.000 2.287 316 V HA -0.227 3.890 4.120 -0.005 0.000 0.248 316 V C 2.707 178.864 176.094 0.105 0.000 1.053 316 V CA 2.274 64.672 62.300 0.163 0.000 1.027 316 V CB -0.832 31.129 31.823 0.230 0.000 0.646 316 V HN 0.556 nan 8.190 nan 0.000 0.447 317 K N 0.041 120.504 120.400 0.105 0.000 2.063 317 K HA -0.148 4.169 4.320 -0.005 0.000 0.208 317 K C 2.105 178.737 176.600 0.053 0.000 1.048 317 K CA 1.473 57.805 56.287 0.075 0.000 0.928 317 K CB -0.428 32.120 32.500 0.080 0.000 0.713 317 K HN 0.367 nan 8.250 nan 0.000 0.442 318 L N 0.758 122.012 121.223 0.053 0.000 2.046 318 L HA -0.187 4.150 4.340 -0.005 0.000 0.208 318 L C 2.472 179.359 176.870 0.027 0.000 1.077 318 L CA 0.448 55.305 54.840 0.030 0.000 0.747 318 L CB -0.524 41.546 42.059 0.019 0.000 0.896 318 L HN 0.144 nan 8.230 nan 0.000 0.432 319 L N 0.016 121.261 121.223 0.035 0.000 2.012 319 L HA -0.256 4.081 4.340 -0.005 0.000 0.210 319 L C 2.643 179.526 176.870 0.020 0.000 1.073 319 L CA 1.844 56.699 54.840 0.025 0.000 0.748 319 L CB -0.760 41.313 42.059 0.024 0.000 0.891 319 L HN 0.285 nan 8.230 nan 0.000 0.431 320 Q N -0.685 119.132 119.800 0.027 0.000 2.096 320 Q HA -0.301 4.036 4.340 -0.005 0.000 0.204 320 Q C 2.284 178.295 176.000 0.018 0.000 0.982 320 Q CA 1.966 57.783 55.803 0.023 0.000 0.850 320 Q CB -0.282 28.475 28.738 0.031 0.000 0.901 320 Q HN 0.415 nan 8.270 nan 0.000 0.422 321 K N 1.145 121.557 120.400 0.018 0.000 2.103 321 K HA -0.148 4.169 4.320 -0.005 0.000 0.207 321 K C 1.810 178.415 176.600 0.009 0.000 1.048 321 K CA 1.189 57.483 56.287 0.012 0.000 0.930 321 K CB -0.126 32.380 32.500 0.009 0.000 0.716 321 K HN 0.170 nan 8.250 nan 0.000 0.444 322 I N -0.056 120.520 120.570 0.010 0.000 2.202 322 I HA -0.232 3.934 4.170 -0.005 0.000 0.242 322 I C 1.801 177.921 176.117 0.005 0.000 1.091 322 I CA 0.553 61.856 61.300 0.007 0.000 1.368 322 I CB -0.273 37.731 38.000 0.007 0.000 1.058 322 I HN 0.123 nan 8.210 nan 0.000 0.410 323 L N 0.845 122.072 121.223 0.006 0.000 2.079 323 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 323 L C 2.393 179.266 176.870 0.005 0.000 1.081 323 L CA 1.737 56.580 54.840 0.005 0.000 0.752 323 L CB -0.930 41.133 42.059 0.006 0.000 0.896 323 L HN 0.248 nan 8.230 nan 0.000 0.433 324 E N -0.680 119.524 120.200 0.006 0.000 2.209 324 E HA -0.216 4.131 4.350 -0.005 0.000 0.196 324 E C 1.230 177.831 176.600 0.003 0.000 0.993 324 E CA 1.370 57.773 56.400 0.006 0.000 0.819 324 E CB 0.068 29.772 29.700 0.007 0.000 0.745 324 E HN 0.624 nan 8.360 nan 0.000 0.477 325 E N -0.460 119.741 120.200 0.002 0.000 2.606 325 E HA 0.069 4.416 4.350 -0.005 0.000 0.224 325 E C -0.325 176.275 176.600 -0.001 0.000 0.930 325 E CA -0.169 56.231 56.400 0.000 0.000 1.125 325 E CB 0.832 30.532 29.700 -0.000 0.000 1.123 325 E HN -0.068 nan 8.360 nan 0.000 0.522 326 D N 0.902 121.301 120.400 -0.001 0.000 2.278 326 D HA 0.123 4.760 4.640 -0.005 0.000 0.245 326 D C 0.329 176.628 176.300 -0.003 0.000 1.052 326 D CA -0.164 53.835 54.000 -0.003 0.000 0.834 326 D CB 1.514 42.312 40.800 -0.004 0.000 1.194 326 D HN -0.063 nan 8.370 nan 0.000 0.481 327 E N 1.792 121.990 120.200 -0.003 0.000 2.216 327 E HA 0.004 4.351 4.350 -0.005 0.000 0.192 327 E C 0.294 176.891 176.600 -0.004 0.000 0.988 327 E CA 0.369 56.768 56.400 -0.003 0.000 0.834 327 E CB 0.406 30.104 29.700 -0.003 0.000 0.772 327 E HN 0.264 nan 8.360 nan 0.000 0.479 328 R N 1.917 122.413 120.500 -0.005 0.000 2.694 328 R HA 0.142 4.479 4.340 -0.005 0.000 0.268 328 R C 0.037 176.332 176.300 -0.008 0.000 1.061 328 R CA 0.055 56.151 56.100 -0.006 0.000 1.133 328 R CB 0.442 30.738 30.300 -0.007 0.000 1.020 328 R HN -0.048 nan 8.270 nan 0.000 0.475 329 K N 1.780 122.175 120.400 -0.009 0.000 2.295 329 K HA 0.193 4.510 4.320 -0.005 0.000 0.270 329 K C 0.116 176.706 176.600 -0.018 0.000 1.011 329 K CA -0.075 56.205 56.287 -0.012 0.000 0.953 329 K CB 0.595 33.089 32.500 -0.010 0.000 0.956 329 K HN 0.357 nan 8.250 nan 0.000 0.477 330 I N 2.366 122.922 120.570 -0.024 0.000 2.396 330 I HA 0.155 4.322 4.170 -0.005 0.000 0.292 330 I C 1.418 177.502 176.117 -0.055 0.000 0.999 330 I CA -0.169 61.109 61.300 -0.036 0.000 1.310 330 I CB 1.490 39.468 38.000 -0.036 0.000 1.404 330 I HN 0.753 nan 8.210 nan 0.000 0.496 331 R N 5.231 125.696 120.500 -0.058 0.000 2.167 331 R HA 0.289 4.626 4.340 -0.005 0.000 0.195 331 R C 0.116 176.352 176.300 -0.106 0.000 1.027 331 R CA 0.061 56.119 56.100 -0.071 0.000 1.114 331 R CB 0.659 30.937 30.300 -0.037 0.000 1.075 331 R HN 0.561 nan 8.270 nan 0.000 0.538 332 R N 0.270 120.722 120.500 -0.081 0.000 2.740 332 R HA 0.453 4.790 4.340 -0.005 0.000 0.282 332 R C -1.455 174.806 176.300 -0.065 0.000 0.969 332 R CA -0.886 55.163 56.100 -0.085 0.000 0.918 332 R CB 2.246 32.519 30.300 -0.045 0.000 1.175 332 R HN 0.035 nan 8.270 nan 0.000 0.464 333 I N 0.342 120.877 120.570 -0.058 0.000 2.647 333 I HA 0.722 4.888 4.170 -0.005 0.000 0.295 333 I C -0.607 175.525 176.117 0.025 0.000 1.078 333 I CA -0.177 61.113 61.300 -0.016 0.000 1.048 333 I CB 2.340 40.332 38.000 -0.014 0.000 1.239 333 I HN 0.774 nan 8.210 nan 0.000 0.421 334 G N 4.522 113.343 108.800 0.034 0.000 2.645 334 G HA2 0.673 4.630 3.960 -0.005 0.000 0.292 334 G HA3 0.673 4.630 3.960 -0.005 0.000 0.292 334 G C -2.183 172.744 174.900 0.045 0.000 1.415 334 G CA -0.481 44.651 45.100 0.055 0.000 0.785 334 G HN 0.734 nan 8.290 nan 0.000 0.483 335 V N -0.738 119.209 119.914 0.055 0.000 3.114 335 V HA 0.944 5.061 4.120 -0.005 0.000 0.308 335 V C -1.135 174.952 176.094 -0.011 0.000 1.168 335 V CA -0.996 61.299 62.300 -0.009 0.000 1.015 335 V CB 2.286 34.108 31.823 -0.001 0.000 1.050 335 V HN 1.044 nan 8.190 nan 0.000 0.433 336 R N 3.281 123.691 120.500 -0.150 0.000 2.604 336 R HA 0.633 4.970 4.340 -0.005 0.000 0.281 336 R C -2.213 173.936 176.300 -0.252 0.000 1.020 336 R CA -0.416 55.650 56.100 -0.055 0.000 0.899 336 R CB 1.809 32.119 30.300 0.018 0.000 1.205 336 R HN 0.596 nan 8.270 nan 0.000 0.450 337 F N 1.824 121.864 119.950 0.151 0.000 2.492 337 F HA 0.607 5.132 4.527 -0.005 0.000 0.327 337 F C 0.385 176.197 175.800 0.020 0.000 1.079 337 F CA -0.104 57.980 58.000 0.140 0.000 0.967 337 F CB 2.362 41.470 39.000 0.179 0.000 1.169 337 F HN 0.714 nan 8.300 nan 0.000 0.472 338 S N -0.293 115.390 115.700 -0.030 0.000 2.800 338 S HA 0.504 4.971 4.470 -0.005 0.000 0.293 338 S C -1.117 173.135 174.600 -0.581 0.000 1.209 338 S CA -1.451 56.407 58.200 -0.571 0.000 0.884 338 S CB 1.195 64.242 63.200 -0.254 0.000 1.244 338 S HN 0.571 nan 8.310 nan 0.000 0.540 339 K N 0.516 120.597 120.400 -0.532 0.000 3.689 339 K HA -0.149 4.167 4.320 -0.005 0.000 0.276 339 K C -1.307 175.188 176.600 -0.175 0.000 0.932 339 K CA 0.346 56.475 56.287 -0.263 0.000 0.758 339 K CB -1.864 30.583 32.500 -0.089 0.000 1.500 339 K HN 0.396 nan 8.250 nan 0.000 0.448 340 F N 1.158 121.143 119.950 0.059 0.000 2.456 340 F HA 0.223 4.747 4.527 -0.005 0.000 0.358 340 F C 1.706 177.525 175.800 0.033 0.000 1.095 340 F CA -0.924 57.100 58.000 0.039 0.000 1.216 340 F CB 0.191 39.204 39.000 0.022 0.000 1.125 340 F HN 0.076 nan 8.300 nan 0.000 0.549 341 I N 0.000 120.702 120.570 0.220 0.000 2.984 341 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 341 I CA 0.000 61.379 61.300 0.132 0.000 1.566 341 I CB 0.000 38.062 38.000 0.102 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494