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 1oas_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKIYEDNSLT IGHTPLVRLN RIGNGRILAK VESRNPSFSV KCRIGANMIW DATA SEQUENCE DAEKRGVLKP GVELVEPTNG NTGIALAYVA AARGYKLTLT MPETMSIERR DATA SEQUENCE KLLKALGANL VLTEGAKGMK GAIQKAEEIV ASDPQKYLLL QQFSNPANPE DATA SEQUENCE IHEKTTGPEI WEDTDGQVDV FISGVGTGGT LTGVTRYIKG TKGKTDLITV DATA SEQUENCE AVEPTDSPVI AQALAGEEIK PGPHKIQGIG AGFIPGNLDL KLIDKVVGIT DATA SEQUENCE NEEAISTARR LMEEEGILAG ISSGAAVAAA LKLQEDESFT NKNIVVILPS DATA SEQUENCE SGERYLSTAL FADLF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.538 174.600 -0.104 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 2 K N 1.444 121.769 120.400 -0.125 0.000 2.827 2 K HA 0.533 4.854 4.320 0.003 0.000 0.186 2 K C -1.668 174.770 176.600 -0.270 0.000 1.093 2 K CA -0.380 55.767 56.287 -0.233 0.000 0.993 2 K CB 0.222 32.609 32.500 -0.189 0.000 1.199 2 K HN 0.709 nan 8.250 nan 0.000 0.598 3 I N 3.828 124.246 120.570 -0.254 0.000 2.355 3 I HA 0.268 4.440 4.170 0.003 0.000 0.288 3 I C -0.672 175.336 176.117 -0.181 0.000 0.999 3 I CA -1.043 60.171 61.300 -0.143 0.000 1.163 3 I CB 0.899 38.866 38.000 -0.056 0.000 1.316 3 I HN 0.349 nan 8.210 nan 0.000 0.454 4 Y N 4.846 125.157 120.300 0.018 0.000 2.319 4 Y HA 0.095 4.647 4.550 0.002 0.000 0.328 4 Y C 1.496 177.414 175.900 0.029 0.000 1.133 4 Y CA -0.111 58.006 58.100 0.028 0.000 1.265 4 Y CB 0.697 39.185 38.460 0.047 0.000 1.218 4 Y HN 0.565 nan 8.280 nan 0.000 0.508 5 E N 1.117 121.412 120.200 0.158 0.000 2.153 5 E HA -0.150 4.201 4.350 0.003 0.000 0.194 5 E C -0.361 176.307 176.600 0.114 0.000 0.988 5 E CA 1.482 57.940 56.400 0.097 0.000 0.811 5 E CB 0.132 29.866 29.700 0.057 0.000 0.746 5 E HN 0.803 nan 8.360 nan 0.000 0.466 6 D N -2.684 117.813 120.400 0.162 0.000 2.671 6 D HA 0.019 4.661 4.640 0.003 0.000 0.273 6 D C 0.048 176.453 176.300 0.175 0.000 1.264 6 D CA -0.692 53.398 54.000 0.150 0.000 0.788 6 D CB 0.075 40.954 40.800 0.132 0.000 1.324 6 D HN -0.333 nan 8.370 nan 0.000 0.424 7 N N -0.405 118.391 118.700 0.161 0.000 2.289 7 N HA -0.159 4.583 4.740 0.003 0.000 0.184 7 N C 1.492 177.149 175.510 0.246 0.000 1.016 7 N CA 1.650 54.785 53.050 0.143 0.000 0.872 7 N CB -0.140 38.432 38.487 0.143 0.000 0.973 7 N HN 0.473 nan 8.380 nan 0.000 0.433 8 S N -0.538 115.368 115.700 0.343 0.000 2.447 8 S HA -0.042 4.429 4.470 0.003 0.000 0.233 8 S C 1.812 176.681 174.600 0.448 0.000 1.006 8 S CA 0.518 58.942 58.200 0.374 0.000 0.957 8 S CB -0.448 62.894 63.200 0.237 0.000 0.773 8 S HN 0.342 nan 8.310 nan 0.000 0.507 9 L N 1.988 123.441 121.223 0.383 0.000 2.552 9 L HA 0.067 4.409 4.340 0.003 0.000 0.227 9 L C 2.464 179.421 176.870 0.145 0.000 1.146 9 L CA 1.137 56.196 54.840 0.366 0.000 0.858 9 L CB -0.733 41.529 42.059 0.338 0.000 0.969 9 L HN 0.566 nan 8.230 nan 0.000 0.451 10 T N -2.159 112.320 114.554 -0.125 0.000 3.169 10 T HA 0.180 4.532 4.350 0.003 0.000 0.250 10 T C 0.814 175.427 174.700 -0.145 0.000 1.111 10 T CA -0.511 61.328 62.100 -0.435 0.000 1.010 10 T CB -0.891 67.636 68.868 -0.569 0.000 0.984 10 T HN 0.253 nan 8.240 nan 0.000 0.537 11 I N -0.215 120.357 120.570 0.002 0.000 2.892 11 I HA 0.567 4.739 4.170 0.003 0.000 0.287 11 I C 1.062 177.175 176.117 -0.005 0.000 1.205 11 I CA 0.149 61.443 61.300 -0.009 0.000 1.409 11 I CB -0.495 37.512 38.000 0.012 0.000 1.367 11 I HN 0.435 nan 8.210 nan 0.000 0.597 12 G N 3.015 111.785 108.800 -0.049 0.000 2.681 12 G HA2 -0.247 3.714 3.960 0.003 0.000 0.220 12 G HA3 -0.247 3.714 3.960 0.003 0.000 0.220 12 G C -0.081 174.798 174.900 -0.036 0.000 1.353 12 G CA 0.097 45.133 45.100 -0.106 0.000 0.872 12 G HN 1.590 nan 8.290 nan 0.000 0.557 13 H N -1.003 118.083 119.070 0.026 0.000 2.770 13 H HA -0.134 4.424 4.556 0.003 0.000 0.309 13 H C 1.283 176.627 175.328 0.027 0.000 1.206 13 H CA 1.983 58.049 56.048 0.031 0.000 1.147 13 H CB -2.095 27.690 29.762 0.038 0.000 1.422 13 H HN 1.350 nan 8.280 nan 0.000 0.420 14 T N -0.740 113.861 114.554 0.077 0.000 2.899 14 T HA 0.409 4.760 4.350 0.003 0.000 0.295 14 T C -1.888 172.856 174.700 0.073 0.000 1.033 14 T CA -1.516 60.625 62.100 0.068 0.000 1.084 14 T CB 1.989 70.887 68.868 0.050 0.000 0.979 14 T HN 0.123 nan 8.240 nan 0.000 0.532 15 P HA 0.339 nan 4.420 nan 0.000 0.277 15 P C -1.099 176.234 177.300 0.055 0.000 1.240 15 P CA -0.792 62.343 63.100 0.059 0.000 0.798 15 P CB 0.747 32.478 31.700 0.052 0.000 0.979 16 L N 3.585 124.838 121.223 0.049 0.000 2.276 16 L HA 0.331 4.672 4.340 0.003 0.000 0.286 16 L C -0.777 176.115 176.870 0.036 0.000 1.024 16 L CA -0.506 54.362 54.840 0.046 0.000 0.826 16 L CB 1.034 43.120 42.059 0.044 0.000 1.211 16 L HN 0.075 nan 8.230 nan 0.000 0.422 17 V N 5.398 125.332 119.914 0.034 0.000 2.495 17 V HA 0.509 4.630 4.120 0.003 0.000 0.298 17 V C 0.231 176.338 176.094 0.022 0.000 1.031 17 V CA -0.863 61.453 62.300 0.027 0.000 0.871 17 V CB 1.615 33.454 31.823 0.027 0.000 0.988 17 V HN 0.706 nan 8.190 nan 0.000 0.432 18 R N 4.137 124.647 120.500 0.017 0.000 2.438 18 R HA 0.435 4.776 4.340 0.003 0.000 0.287 18 R C -0.890 175.416 176.300 0.010 0.000 1.077 18 R CA -0.441 55.667 56.100 0.014 0.000 1.034 18 R CB 0.460 30.767 30.300 0.011 0.000 0.993 18 R HN 0.683 nan 8.270 nan 0.000 0.459 19 L N 5.079 126.307 121.223 0.008 0.000 2.290 19 L HA 0.175 4.517 4.340 0.003 0.000 0.284 19 L C 0.816 177.687 176.870 0.001 0.000 1.078 19 L CA -0.475 54.367 54.840 0.003 0.000 0.815 19 L CB 1.303 43.361 42.059 -0.002 0.000 1.162 19 L HN 0.763 nan 8.230 nan 0.000 0.435 20 N N 1.938 120.638 118.700 0.000 0.000 2.415 20 N HA 0.050 4.792 4.740 0.003 0.000 0.174 20 N C 1.269 176.777 175.510 -0.003 0.000 1.048 20 N CA 0.660 53.710 53.050 -0.000 0.000 0.895 20 N CB 0.521 39.009 38.487 0.001 0.000 1.036 20 N HN 0.563 nan 8.380 nan 0.000 0.449 21 R N -0.082 120.414 120.500 -0.006 0.000 2.279 21 R HA 0.368 4.710 4.340 0.003 0.000 0.195 21 R C 0.287 176.580 176.300 -0.013 0.000 0.905 21 R CA 0.064 56.159 56.100 -0.009 0.000 1.044 21 R CB 0.995 31.289 30.300 -0.010 0.000 1.056 21 R HN 0.033 nan 8.270 nan 0.000 0.535 22 I N 1.622 122.184 120.570 -0.014 0.000 2.304 22 I HA 0.304 4.476 4.170 0.003 0.000 0.291 22 I C 0.711 176.818 176.117 -0.016 0.000 1.018 22 I CA 0.018 61.306 61.300 -0.019 0.000 1.260 22 I CB 1.289 39.274 38.000 -0.024 0.000 1.390 22 I HN 0.316 nan 8.210 nan 0.000 0.475 23 G N 5.763 114.553 108.800 -0.018 0.000 2.660 23 G HA2 -0.272 3.689 3.960 0.003 0.000 0.215 23 G HA3 -0.272 3.689 3.960 0.003 0.000 0.215 23 G C 0.175 175.072 174.900 -0.006 0.000 1.345 23 G CA 0.045 45.137 45.100 -0.014 0.000 0.877 23 G HN 0.855 nan 8.290 nan 0.000 0.549 24 N N 0.886 119.586 118.700 0.001 0.000 2.314 24 N HA 0.406 5.148 4.740 0.003 0.000 0.200 24 N C 1.636 177.150 175.510 0.007 0.000 1.135 24 N CA 1.275 54.329 53.050 0.006 0.000 0.835 24 N CB 0.365 38.860 38.487 0.013 0.000 0.989 24 N HN 2.470 nan 8.380 nan 0.000 0.478 25 G N 0.335 109.138 108.800 0.005 0.000 2.176 25 G HA2 -0.302 3.660 3.960 0.003 0.000 0.232 25 G HA3 -0.302 3.660 3.960 0.003 0.000 0.232 25 G C 0.878 175.784 174.900 0.010 0.000 0.986 25 G CA 0.116 45.220 45.100 0.006 0.000 0.643 25 G HN 0.463 nan 8.290 nan 0.000 0.522 26 R N -0.438 120.071 120.500 0.015 0.000 2.432 26 R HA 0.415 4.757 4.340 0.003 0.000 0.260 26 R C 0.617 176.932 176.300 0.024 0.000 0.935 26 R CA -0.202 55.910 56.100 0.021 0.000 1.080 26 R CB 0.440 30.757 30.300 0.030 0.000 1.155 26 R HN 0.439 nan 8.270 nan 0.000 0.531 27 I N 2.243 122.822 120.570 0.016 0.000 2.352 27 I HA 0.162 4.334 4.170 0.003 0.000 0.290 27 I C -0.284 175.844 176.117 0.018 0.000 1.036 27 I CA -0.277 61.032 61.300 0.015 0.000 1.336 27 I CB 1.017 39.017 38.000 -0.000 0.000 1.407 27 I HN -0.115 nan 8.210 nan 0.000 0.497 28 L N 6.837 128.077 121.223 0.029 0.000 2.305 28 L HA 0.645 4.987 4.340 0.003 0.000 0.284 28 L C 0.107 177.002 176.870 0.040 0.000 1.013 28 L CA -0.610 54.250 54.840 0.034 0.000 0.819 28 L CB 1.521 43.604 42.059 0.040 0.000 1.227 28 L HN 0.618 nan 8.230 nan 0.000 0.417 29 A N 3.658 126.498 122.820 0.034 0.000 2.274 29 A HA 0.458 4.779 4.320 0.003 0.000 0.309 29 A C -0.338 177.275 177.584 0.048 0.000 1.226 29 A CA -0.549 51.509 52.037 0.035 0.000 0.853 29 A CB 0.762 19.775 19.000 0.021 0.000 1.146 29 A HN 0.711 nan 8.150 nan 0.000 0.518 30 K N 2.789 123.226 120.400 0.063 0.000 2.253 30 K HA 0.454 4.775 4.320 0.003 0.000 0.277 30 K C -1.013 175.625 176.600 0.063 0.000 1.053 30 K CA -0.367 55.963 56.287 0.071 0.000 0.892 30 K CB 0.778 33.337 32.500 0.098 0.000 1.102 30 K HN 0.428 nan 8.250 nan 0.000 0.469 31 V N 5.588 125.538 119.914 0.059 0.000 2.276 31 V HA 0.049 4.171 4.120 0.003 0.000 0.249 31 V C 0.775 176.908 176.094 0.066 0.000 1.160 31 V CA -0.219 62.117 62.300 0.061 0.000 1.042 31 V CB 0.588 32.446 31.823 0.059 0.000 1.224 31 V HN 0.822 nan 8.190 nan 0.000 0.496 32 E N 2.133 122.374 120.200 0.068 0.000 2.516 32 E HA -0.072 4.279 4.350 0.003 0.000 0.199 32 E C 2.003 178.644 176.600 0.068 0.000 1.069 32 E CA 0.875 57.314 56.400 0.065 0.000 0.876 32 E CB 0.213 29.956 29.700 0.071 0.000 0.843 32 E HN 0.848 nan 8.360 nan 0.000 0.530 33 S N 0.199 115.957 115.700 0.096 0.000 2.603 33 S HA 0.073 4.545 4.470 0.003 0.000 0.220 33 S C 1.197 175.896 174.600 0.164 0.000 0.967 33 S CA -0.098 58.190 58.200 0.146 0.000 0.920 33 S CB 0.093 63.394 63.200 0.169 0.000 0.773 33 S HN -0.028 nan 8.310 nan 0.000 0.529 34 R N 2.833 123.388 120.500 0.092 0.000 4.390 34 R HA 0.436 4.778 4.340 0.003 0.000 0.229 34 R C -0.636 175.641 176.300 -0.038 0.000 1.674 34 R CA 0.020 56.160 56.100 0.067 0.000 1.526 34 R CB -1.041 29.298 30.300 0.064 0.000 1.418 34 R HN 0.366 nan 8.270 nan 0.000 0.790 35 N N -0.008 118.593 118.700 -0.164 0.000 2.571 35 N HA 0.313 5.054 4.740 0.003 0.000 0.273 35 N C -1.948 173.177 175.510 -0.641 0.000 1.340 35 N CA -1.743 51.134 53.050 -0.288 0.000 0.789 35 N CB 2.531 40.902 38.487 -0.194 0.000 1.514 35 N HN -0.071 nan 8.380 nan 0.000 0.499 36 P HA -0.109 nan 4.420 nan 0.000 0.217 36 P C 0.570 177.129 177.300 -1.236 0.000 1.148 36 P CA 1.598 64.156 63.100 -0.902 0.000 0.828 36 P CB 0.258 31.469 31.700 -0.814 0.000 0.783 37 S N -2.388 112.665 115.700 -1.078 0.000 2.664 37 S HA 0.284 4.756 4.470 0.003 0.000 0.245 37 S C 0.125 174.518 174.600 -0.344 0.000 1.019 37 S CA -0.745 57.051 58.200 -0.674 0.000 0.996 37 S CB -1.078 61.938 63.200 -0.307 0.000 0.878 37 S HN -0.031 nan 8.310 nan 0.000 0.493 38 F N 1.380 121.251 119.950 -0.132 0.000 3.080 38 F HA -0.194 4.335 4.527 0.003 0.000 0.292 38 F C 0.584 176.372 175.800 -0.019 0.000 0.891 38 F CA 0.611 58.572 58.000 -0.064 0.000 1.086 38 F CB -2.588 36.379 39.000 -0.056 0.000 1.095 38 F HN 0.656 nan 8.300 nan 0.000 0.633 39 S N -2.891 112.829 115.700 0.034 0.000 2.643 39 S HA 0.614 5.085 4.470 0.003 0.000 0.270 39 S C 0.015 174.640 174.600 0.042 0.000 1.166 39 S CA -0.435 57.808 58.200 0.072 0.000 0.815 39 S CB 1.388 64.642 63.200 0.090 0.000 1.139 39 S HN 0.421 nan 8.310 nan 0.000 0.472 40 V N 1.619 121.573 119.914 0.067 0.000 2.720 40 V HA -0.069 4.053 4.120 0.003 0.000 0.256 40 V C 1.879 178.018 176.094 0.074 0.000 1.082 40 V CA 1.809 64.159 62.300 0.083 0.000 1.101 40 V CB -0.912 30.971 31.823 0.101 0.000 0.693 40 V HN 0.808 nan 8.190 nan 0.000 0.479 41 K N -0.436 119.993 120.400 0.049 0.000 2.283 41 K HA -0.078 4.244 4.320 0.003 0.000 0.202 41 K C 2.067 178.667 176.600 -0.001 0.000 1.048 41 K CA 1.414 57.714 56.287 0.020 0.000 0.948 41 K CB -1.293 31.217 32.500 0.017 0.000 0.742 41 K HN 0.612 nan 8.250 nan 0.000 0.458 42 C N 0.749 120.058 119.300 0.015 0.000 2.403 42 C HA -0.109 4.352 4.460 0.003 0.000 0.277 42 C C 2.668 177.637 174.990 -0.036 0.000 1.248 42 C CA 0.700 59.754 59.018 0.060 0.000 1.762 42 C CB -0.774 26.939 27.740 -0.046 0.000 2.014 42 C HN 0.501 nan 8.230 nan 0.000 0.486 43 R N 1.122 121.565 120.500 -0.095 0.000 2.081 43 R HA -0.079 4.262 4.340 0.003 0.000 0.235 43 R C 2.108 178.236 176.300 -0.287 0.000 1.131 43 R CA 1.843 57.826 56.100 -0.196 0.000 0.960 43 R CB -0.441 29.725 30.300 -0.223 0.000 0.856 43 R HN 0.747 nan 8.270 nan 0.000 0.436 44 I N -2.605 117.827 120.570 -0.231 0.000 2.716 44 I HA 0.130 4.302 4.170 0.003 0.000 0.259 44 I C 2.029 177.995 176.117 -0.252 0.000 1.172 44 I CA 1.299 62.459 61.300 -0.233 0.000 1.478 44 I CB -0.469 37.442 38.000 -0.147 0.000 1.104 44 I HN 0.007 nan 8.210 nan 0.000 0.439 45 G N 1.300 109.961 108.800 -0.231 0.000 2.421 45 G HA2 -0.188 3.773 3.960 0.003 0.000 0.216 45 G HA3 -0.188 3.773 3.960 0.003 0.000 0.216 45 G C 1.778 176.412 174.900 -0.444 0.000 1.171 45 G CA 0.983 45.921 45.100 -0.271 0.000 0.775 45 G HN 0.565 nan 8.290 nan 0.000 0.543 46 A N 1.114 123.583 122.820 -0.585 0.000 1.855 46 A HA -0.093 4.229 4.320 0.003 0.000 0.215 46 A C 2.206 178.990 177.584 -1.333 0.000 1.191 46 A CA 2.097 53.481 52.037 -1.087 0.000 0.613 46 A CB -0.674 17.588 19.000 -1.229 0.000 0.829 46 A HN 0.410 nan 8.150 nan 0.000 0.442 47 N N -0.710 117.466 118.700 -0.874 0.000 2.244 47 N HA -0.072 4.669 4.740 0.003 0.000 0.183 47 N C 1.755 177.138 175.510 -0.211 0.000 1.016 47 N CA 1.658 54.454 53.050 -0.422 0.000 0.866 47 N CB -0.313 38.058 38.487 -0.193 0.000 0.980 47 N HN 0.510 nan 8.380 nan 0.000 0.430 48 M N -0.651 118.808 119.600 -0.235 0.000 2.229 48 M HA -0.074 4.408 4.480 0.003 0.000 0.264 48 M C 1.713 177.934 176.300 -0.131 0.000 1.063 48 M CA 1.066 56.280 55.300 -0.143 0.000 1.114 48 M CB -0.130 32.387 32.600 -0.138 0.000 1.387 48 M HN 0.195 nan 8.290 nan 0.000 0.420 49 I N -1.160 119.286 120.570 -0.206 0.000 2.333 49 I HA -0.232 3.940 4.170 0.003 0.000 0.246 49 I C 2.041 178.173 176.117 0.025 0.000 1.106 49 I CA 0.838 62.046 61.300 -0.154 0.000 1.411 49 I CB -0.240 37.638 38.000 -0.204 0.000 1.082 49 I HN 0.395 nan 8.210 nan 0.000 0.420 50 W N 1.177 122.451 121.300 -0.043 0.000 2.363 50 W HA -0.204 4.457 4.660 0.002 0.000 0.296 50 W C 2.278 178.783 176.519 -0.024 0.000 1.212 50 W CA 1.285 58.620 57.345 -0.017 0.000 1.260 50 W CB -1.297 28.156 29.460 -0.012 0.000 1.131 50 W HN 0.290 nan 8.180 nan 0.000 0.530 51 D N -0.239 120.271 120.400 0.183 0.000 2.117 51 D HA -0.113 4.528 4.640 0.003 0.000 0.198 51 D C 2.219 178.549 176.300 0.051 0.000 0.982 51 D CA 2.050 56.109 54.000 0.098 0.000 0.828 51 D CB -0.238 40.594 40.800 0.052 0.000 0.967 51 D HN -0.089 nan 8.370 nan 0.000 0.464 52 A N 0.181 123.011 122.820 0.017 0.000 1.969 52 A HA -0.147 4.174 4.320 0.003 0.000 0.218 52 A C 2.053 179.637 177.584 0.000 0.000 1.169 52 A CA 1.432 53.460 52.037 -0.015 0.000 0.635 52 A CB -0.552 18.406 19.000 -0.070 0.000 0.810 52 A HN 0.341 nan 8.150 nan 0.000 0.445 53 E N 0.019 120.240 120.200 0.035 0.000 2.047 53 E HA -0.170 4.181 4.350 0.003 0.000 0.191 53 E C 1.955 178.587 176.600 0.053 0.000 0.987 53 E CA 1.329 57.766 56.400 0.062 0.000 0.799 53 E CB -0.166 29.611 29.700 0.129 0.000 0.752 53 E HN 0.579 nan 8.360 nan 0.000 0.449 54 K N 0.590 121.025 120.400 0.058 0.000 2.147 54 K HA -0.074 4.247 4.320 0.003 0.000 0.205 54 K C 1.971 178.588 176.600 0.028 0.000 1.049 54 K CA 0.821 57.132 56.287 0.040 0.000 0.936 54 K CB -0.019 32.507 32.500 0.044 0.000 0.722 54 K HN -0.020 nan 8.250 nan 0.000 0.446 55 R N -0.346 120.169 120.500 0.025 0.000 2.310 55 R HA 0.025 4.366 4.340 0.003 0.000 0.202 55 R C 0.952 177.260 176.300 0.013 0.000 0.933 55 R CA 0.540 56.650 56.100 0.016 0.000 1.054 55 R CB 0.354 30.662 30.300 0.013 0.000 0.985 55 R HN 0.399 nan 8.270 nan 0.000 0.489 56 G N 0.827 109.636 108.800 0.016 0.000 2.162 56 G HA2 -0.315 3.646 3.960 0.003 0.000 0.260 56 G HA3 -0.315 3.646 3.960 0.003 0.000 0.260 56 G C 0.823 175.727 174.900 0.007 0.000 0.976 56 G CA 0.599 45.708 45.100 0.014 0.000 0.655 56 G HN 0.335 nan 8.290 nan 0.000 0.533 57 V N -2.514 117.399 119.914 -0.001 0.000 3.406 57 V HA 0.667 4.789 4.120 0.003 0.000 0.263 57 V C 0.890 176.967 176.094 -0.028 0.000 1.172 57 V CA 1.120 63.413 62.300 -0.011 0.000 1.140 57 V CB 0.385 32.201 31.823 -0.012 0.000 0.784 57 V HN 0.785 nan 8.190 nan 0.000 0.467 58 L N 2.905 124.105 121.223 -0.038 0.000 2.325 58 L HA 0.744 5.085 4.340 0.003 0.000 0.281 58 L C -0.542 176.329 176.870 0.001 0.000 1.004 58 L CA -0.678 54.110 54.840 -0.087 0.000 0.823 58 L CB 1.201 43.134 42.059 -0.211 0.000 1.236 58 L HN 0.571 nan 8.230 nan 0.000 0.415 59 K N 3.453 123.888 120.400 0.058 0.000 2.578 59 K HA 0.654 4.975 4.320 0.003 0.000 0.287 59 K C -3.000 173.722 176.600 0.204 0.000 1.010 59 K CA -2.042 54.338 56.287 0.155 0.000 0.889 59 K CB 0.701 33.248 32.500 0.079 0.000 1.514 59 K HN 0.163 nan 8.250 nan 0.000 0.424 60 P HA -0.007 nan 4.420 nan 0.000 0.262 60 P C 0.550 177.895 177.300 0.075 0.000 1.182 60 P CA 1.743 64.913 63.100 0.117 0.000 0.761 60 P CB 0.388 32.114 31.700 0.043 0.000 0.795 61 G N 1.264 110.105 108.800 0.068 0.000 2.376 61 G HA2 -0.203 3.759 3.960 0.003 0.000 0.208 61 G HA3 -0.203 3.759 3.960 0.003 0.000 0.208 61 G C -0.027 174.867 174.900 -0.012 0.000 1.032 61 G CA -0.216 44.893 45.100 0.015 0.000 0.641 61 G HN 0.536 nan 8.290 nan 0.000 0.503 62 V N 2.665 122.588 119.914 0.015 0.000 2.530 62 V HA 0.482 4.604 4.120 0.003 0.000 0.282 62 V C 0.395 176.492 176.094 0.005 0.000 1.048 62 V CA -0.144 62.139 62.300 -0.029 0.000 0.997 62 V CB 1.376 33.181 31.823 -0.030 0.000 0.987 62 V HN 0.437 nan 8.190 nan 0.000 0.477 63 E N 4.263 124.455 120.200 -0.015 0.000 2.222 63 E HA 0.607 4.958 4.350 0.003 0.000 0.272 63 E C -1.083 175.592 176.600 0.125 0.000 0.982 63 E CA -0.792 55.661 56.400 0.088 0.000 0.842 63 E CB 2.158 31.955 29.700 0.162 0.000 1.144 63 E HN 0.463 nan 8.360 nan 0.000 0.397 64 L N 1.517 122.793 121.223 0.089 0.000 2.343 64 L HA 0.603 4.944 4.340 0.003 0.000 0.275 64 L C -0.431 176.477 176.870 0.064 0.000 1.056 64 L CA -0.891 53.974 54.840 0.043 0.000 0.804 64 L CB 1.536 43.576 42.059 -0.031 0.000 1.203 64 L HN 0.239 nan 8.230 nan 0.000 0.440 65 V N 1.790 121.721 119.914 0.029 0.000 2.808 65 V HA 0.719 4.840 4.120 0.003 0.000 0.308 65 V C -1.596 174.490 176.094 -0.013 0.000 1.099 65 V CA -0.085 62.209 62.300 -0.009 0.000 0.920 65 V CB 2.240 34.019 31.823 -0.073 0.000 1.014 65 V HN 0.896 nan 8.190 nan 0.000 0.425 66 E N 6.926 127.119 120.200 -0.012 0.000 2.352 66 E HA 0.623 4.974 4.350 0.003 0.000 0.280 66 E C -3.108 173.499 176.600 0.012 0.000 0.930 66 E CA -1.550 54.852 56.400 0.002 0.000 0.765 66 E CB 3.324 33.023 29.700 -0.002 0.000 1.219 66 E HN 0.532 nan 8.360 nan 0.000 0.434 67 P HA 0.259 nan 4.420 nan 0.000 0.273 67 P C -1.036 176.308 177.300 0.074 0.000 1.531 67 P CA -0.239 62.887 63.100 0.043 0.000 1.027 67 P CB 0.850 32.577 31.700 0.045 0.000 1.387 68 T N 2.353 116.941 114.554 0.056 0.000 2.927 68 T HA 0.249 4.600 4.350 0.003 0.000 0.350 68 T C -0.228 174.500 174.700 0.046 0.000 1.746 68 T CA -0.583 61.558 62.100 0.068 0.000 1.081 68 T CB 0.584 69.490 68.868 0.063 0.000 1.551 68 T HN 0.424 nan 8.240 nan 0.000 0.489 69 N N 1.152 119.882 118.700 0.051 0.000 2.118 69 N HA 0.212 4.954 4.740 0.003 0.000 0.226 69 N C 0.919 176.454 175.510 0.041 0.000 1.305 69 N CA -0.099 52.974 53.050 0.039 0.000 0.890 69 N CB 0.667 39.175 38.487 0.035 0.000 1.118 69 N HN 0.662 nan 8.380 nan 0.000 0.511 70 G N 1.567 110.399 108.800 0.054 0.000 2.580 70 G HA2 0.023 3.985 3.960 0.003 0.000 0.225 70 G HA3 0.023 3.985 3.960 0.003 0.000 0.225 70 G C 0.845 175.775 174.900 0.049 0.000 1.521 70 G CA -0.159 44.978 45.100 0.062 0.000 1.068 70 G HN 0.054 nan 8.290 nan 0.000 0.564 71 N N -0.375 118.362 118.700 0.060 0.000 2.223 71 N HA -0.095 4.646 4.740 0.003 0.000 0.185 71 N C 2.314 177.846 175.510 0.037 0.000 1.016 71 N CA 1.481 54.563 53.050 0.054 0.000 0.863 71 N CB -0.402 38.129 38.487 0.074 0.000 0.983 71 N HN 0.364 nan 8.380 nan 0.000 0.429 72 T N -0.178 114.385 114.554 0.015 0.000 2.821 72 T HA -0.045 4.307 4.350 0.003 0.000 0.267 72 T C 1.906 176.603 174.700 -0.004 0.000 1.046 72 T CA 1.284 63.376 62.100 -0.014 0.000 1.139 72 T CB -0.474 68.362 68.868 -0.053 0.000 0.871 72 T HN 0.365 nan 8.240 nan 0.000 0.454 73 G N 1.246 110.054 108.800 0.013 0.000 2.402 73 G HA2 -0.102 3.860 3.960 0.003 0.000 0.216 73 G HA3 -0.102 3.860 3.960 0.003 0.000 0.216 73 G C 1.513 176.430 174.900 0.028 0.000 1.162 73 G CA 0.353 45.462 45.100 0.015 0.000 0.777 73 G HN 0.479 nan 8.290 nan 0.000 0.539 74 I N 1.315 121.913 120.570 0.046 0.000 2.226 74 I HA -0.144 4.028 4.170 0.003 0.000 0.245 74 I C 3.254 179.452 176.117 0.136 0.000 1.100 74 I CA 0.921 62.267 61.300 0.078 0.000 1.374 74 I CB -0.132 37.912 38.000 0.072 0.000 1.057 74 I HN 0.242 nan 8.210 nan 0.000 0.413 75 A N 0.876 123.767 122.820 0.119 0.000 1.873 75 A HA -0.132 4.189 4.320 0.003 0.000 0.215 75 A C 2.289 179.839 177.584 -0.057 0.000 1.186 75 A CA 1.294 53.434 52.037 0.173 0.000 0.616 75 A CB -0.807 18.245 19.000 0.085 0.000 0.823 75 A HN 0.358 nan 8.150 nan 0.000 0.442 76 L N -0.768 120.406 121.223 -0.081 0.000 2.083 76 L HA -0.195 4.146 4.340 0.003 0.000 0.209 76 L C 3.101 179.893 176.870 -0.129 0.000 1.083 76 L CA 1.010 55.765 54.840 -0.142 0.000 0.752 76 L CB -0.551 41.456 42.059 -0.086 0.000 0.899 76 L HN 0.452 nan 8.230 nan 0.000 0.433 77 A N 0.195 122.990 122.820 -0.041 0.000 1.902 77 A HA -0.270 4.051 4.320 0.003 0.000 0.217 77 A C 2.193 179.778 177.584 0.002 0.000 1.181 77 A CA 1.892 53.929 52.037 -0.001 0.000 0.623 77 A CB -0.927 18.099 19.000 0.043 0.000 0.818 77 A HN 0.597 nan 8.150 nan 0.000 0.443 78 Y N -0.398 119.896 120.300 -0.010 0.000 2.242 78 Y HA -0.036 4.516 4.550 0.002 0.000 0.291 78 Y C 1.881 177.778 175.900 -0.004 0.000 1.137 78 Y CA 1.271 59.365 58.100 -0.010 0.000 1.181 78 Y CB -0.874 37.566 38.460 -0.033 0.000 0.989 78 Y HN -0.012 nan 8.280 nan 0.000 0.527 79 V N 1.392 120.728 119.914 -0.963 0.000 2.358 79 V HA -0.242 3.879 4.120 0.003 0.000 0.246 79 V C 2.871 178.849 176.094 -0.194 0.000 1.047 79 V CA 1.769 63.663 62.300 -0.678 0.000 1.035 79 V CB -1.444 29.966 31.823 -0.688 0.000 0.658 79 V HN 0.638 nan 8.190 nan 0.000 0.452 80 A N 0.025 122.781 122.820 -0.106 0.000 1.930 80 A HA -0.058 4.263 4.320 0.003 0.000 0.217 80 A C 2.409 180.019 177.584 0.044 0.000 1.175 80 A CA 1.923 54.005 52.037 0.074 0.000 0.627 80 A CB -0.677 18.365 19.000 0.071 0.000 0.815 80 A HN 0.546 nan 8.150 nan 0.000 0.443 81 A N -0.147 122.680 122.820 0.012 0.000 1.898 81 A HA 0.208 4.529 4.320 0.003 0.000 0.216 81 A C 2.475 180.070 177.584 0.017 0.000 1.181 81 A CA 1.904 53.955 52.037 0.023 0.000 0.620 81 A CB -0.930 18.099 19.000 0.049 0.000 0.819 81 A HN 1.012 nan 8.150 nan 0.000 0.442 82 A N -0.359 122.477 122.820 0.027 0.000 1.930 82 A HA -0.093 4.229 4.320 0.003 0.000 0.217 82 A C 2.108 179.701 177.584 0.016 0.000 1.175 82 A CA 1.399 53.465 52.037 0.048 0.000 0.627 82 A CB -0.277 18.780 19.000 0.096 0.000 0.815 82 A HN 0.520 nan 8.150 nan 0.000 0.443 83 R N -1.609 118.884 120.500 -0.011 0.000 2.432 83 R HA 0.300 4.641 4.340 0.003 0.000 0.260 83 R C 0.808 176.895 176.300 -0.356 0.000 0.935 83 R CA 0.434 56.483 56.100 -0.085 0.000 1.080 83 R CB 0.262 30.605 30.300 0.073 0.000 1.155 83 R HN 0.614 nan 8.270 nan 0.000 0.531 84 G N 0.985 109.629 108.800 -0.261 0.000 2.212 84 G HA2 -0.288 3.673 3.960 0.003 0.000 0.255 84 G HA3 -0.288 3.673 3.960 0.003 0.000 0.255 84 G C -0.567 174.087 174.900 -0.410 0.000 1.062 84 G CA -0.111 44.804 45.100 -0.308 0.000 0.815 84 G HN 0.241 nan 8.290 nan 0.000 0.497 85 Y N -0.344 119.956 120.300 -0.000 0.000 2.528 85 Y HA 0.639 5.191 4.550 0.003 0.000 0.335 85 Y C 0.839 176.741 175.900 0.004 0.000 1.093 85 Y CA -1.181 56.920 58.100 0.000 0.000 1.134 85 Y CB 1.181 39.638 38.460 -0.005 0.000 1.253 85 Y HN -0.021 nan 8.280 nan 0.000 0.478 86 K N 2.226 122.742 120.400 0.194 0.000 2.174 86 K HA 0.518 4.839 4.320 0.003 0.000 0.275 86 K C -1.337 175.335 176.600 0.120 0.000 1.015 86 K CA -0.752 55.608 56.287 0.121 0.000 0.933 86 K CB 1.738 34.299 32.500 0.102 0.000 1.025 86 K HN 0.524 nan 8.250 nan 0.000 0.463 87 L N 0.687 121.962 121.223 0.087 0.000 2.408 87 L HA 0.403 4.744 4.340 0.003 0.000 0.268 87 L C -1.049 175.852 176.870 0.052 0.000 0.986 87 L CA 0.003 54.882 54.840 0.064 0.000 0.820 87 L CB 2.433 44.516 42.059 0.040 0.000 1.303 87 L HN 0.490 nan 8.230 nan 0.000 0.411 88 T N 5.898 120.477 114.554 0.042 0.000 2.792 88 T HA 0.641 4.993 4.350 0.003 0.000 0.280 88 T C -0.665 174.033 174.700 -0.003 0.000 0.990 88 T CA -0.276 61.833 62.100 0.016 0.000 0.960 88 T CB 0.919 69.782 68.868 -0.009 0.000 0.939 88 T HN 0.475 nan 8.240 nan 0.000 0.439 89 L N 3.670 124.893 121.223 -0.001 0.000 2.341 89 L HA 0.595 4.936 4.340 0.003 0.000 0.278 89 L C 0.639 177.506 176.870 -0.005 0.000 1.005 89 L CA -0.959 53.880 54.840 -0.001 0.000 0.818 89 L CB 1.937 44.001 42.059 0.009 0.000 1.259 89 L HN 0.688 nan 8.230 nan 0.000 0.418 90 T N 1.564 116.114 114.554 -0.007 0.000 2.859 90 T HA 0.834 5.186 4.350 0.003 0.000 0.281 90 T C -0.380 174.325 174.700 0.007 0.000 1.005 90 T CA -0.729 61.367 62.100 -0.007 0.000 1.025 90 T CB 1.750 70.607 68.868 -0.019 0.000 0.977 90 T HN 0.668 nan 8.240 nan 0.000 0.458 91 M N 0.179 119.784 119.600 0.007 0.000 2.732 91 M HA 0.576 5.058 4.480 0.003 0.000 0.272 91 M C -3.393 172.913 176.300 0.011 0.000 1.203 91 M CA -2.293 53.017 55.300 0.015 0.000 0.841 91 M CB 1.341 33.952 32.600 0.020 0.000 1.685 91 M HN 0.195 nan 8.290 nan 0.000 0.492 92 P HA 0.080 nan 4.420 nan 0.000 0.268 92 P C -0.126 177.179 177.300 0.008 0.000 1.205 92 P CA 0.129 63.234 63.100 0.010 0.000 0.771 92 P CB 0.412 32.119 31.700 0.012 0.000 0.858 93 E N 0.780 120.983 120.200 0.005 0.000 2.463 93 E HA -0.155 4.197 4.350 0.003 0.000 0.201 93 E C 0.729 177.333 176.600 0.006 0.000 1.045 93 E CA 1.234 57.637 56.400 0.005 0.000 0.872 93 E CB -0.798 28.903 29.700 0.003 0.000 0.797 93 E HN 0.443 nan 8.360 nan 0.000 0.538 94 T N -1.445 113.114 114.554 0.007 0.000 3.085 94 T HA 0.014 4.366 4.350 0.003 0.000 0.263 94 T C 0.799 175.505 174.700 0.010 0.000 1.127 94 T CA -0.188 61.917 62.100 0.008 0.000 1.103 94 T CB -0.174 68.699 68.868 0.008 0.000 0.921 94 T HN 0.035 nan 8.240 nan 0.000 0.510 95 M N 3.599 123.206 119.600 0.012 0.000 2.248 95 M HA 0.185 4.667 4.480 0.003 0.000 0.343 95 M C 0.642 176.948 176.300 0.011 0.000 1.243 95 M CA -0.546 54.762 55.300 0.014 0.000 1.025 95 M CB 0.102 32.711 32.600 0.015 0.000 1.759 95 M HN 0.290 nan 8.290 nan 0.000 0.452 96 S N 3.562 119.269 115.700 0.011 0.000 2.561 96 S HA -0.055 4.417 4.470 0.003 0.000 0.294 96 S C 1.188 175.789 174.600 0.002 0.000 1.294 96 S CA -0.213 57.991 58.200 0.007 0.000 1.055 96 S CB 0.021 63.224 63.200 0.005 0.000 0.819 96 S HN 0.736 nan 8.310 nan 0.000 0.503 97 I N 3.649 124.219 120.570 -0.001 0.000 2.546 97 I HA -0.016 4.156 4.170 0.003 0.000 0.255 97 I C 1.990 178.103 176.117 -0.008 0.000 1.163 97 I CA 1.294 62.592 61.300 -0.003 0.000 1.457 97 I CB -0.489 37.509 38.000 -0.003 0.000 1.092 97 I HN 0.741 nan 8.210 nan 0.000 0.434 98 E N 0.374 120.566 120.200 -0.013 0.000 2.031 98 E HA -0.273 4.078 4.350 0.003 0.000 0.193 98 E C 2.279 178.866 176.600 -0.022 0.000 0.994 98 E CA 1.013 57.399 56.400 -0.023 0.000 0.800 98 E CB -0.623 29.056 29.700 -0.034 0.000 0.752 98 E HN 0.292 nan 8.360 nan 0.000 0.447 99 R N 1.493 121.982 120.500 -0.018 0.000 2.081 99 R HA -0.045 4.296 4.340 0.003 0.000 0.235 99 R C 2.276 178.575 176.300 -0.003 0.000 1.131 99 R CA 1.446 57.538 56.100 -0.013 0.000 0.960 99 R CB -0.334 29.962 30.300 -0.006 0.000 0.856 99 R HN 0.075 nan 8.270 nan 0.000 0.436 100 R N -0.115 120.385 120.500 0.000 0.000 2.092 100 R HA -0.043 4.298 4.340 0.003 0.000 0.231 100 R C 2.184 178.487 176.300 0.004 0.000 1.119 100 R CA 1.611 57.714 56.100 0.004 0.000 0.970 100 R CB -0.120 30.183 30.300 0.005 0.000 0.864 100 R HN 0.186 nan 8.270 nan 0.000 0.440 101 K N 0.343 120.743 120.400 -0.000 0.000 2.057 101 K HA -0.145 4.176 4.320 0.003 0.000 0.206 101 K C 2.004 178.606 176.600 0.004 0.000 1.050 101 K CA 0.983 57.270 56.287 0.000 0.000 0.935 101 K CB -0.192 32.304 32.500 -0.006 0.000 0.715 101 K HN 0.007 nan 8.250 nan 0.000 0.439 102 L N 1.471 122.695 121.223 0.002 0.000 2.017 102 L HA -0.163 4.178 4.340 0.003 0.000 0.208 102 L C 1.929 178.813 176.870 0.022 0.000 1.073 102 L CA 1.580 56.425 54.840 0.009 0.000 0.745 102 L CB -0.363 41.697 42.059 0.001 0.000 0.894 102 L HN 0.138 nan 8.230 nan 0.000 0.432 103 L N -0.830 120.406 121.223 0.020 0.000 2.083 103 L HA -0.215 4.127 4.340 0.003 0.000 0.209 103 L C 2.554 179.440 176.870 0.027 0.000 1.083 103 L CA 1.320 56.176 54.840 0.027 0.000 0.752 103 L CB -0.572 41.500 42.059 0.022 0.000 0.899 103 L HN 0.235 nan 8.230 nan 0.000 0.433 104 K N 0.652 121.064 120.400 0.021 0.000 2.057 104 K HA -0.067 4.254 4.320 0.003 0.000 0.206 104 K C 2.049 178.663 176.600 0.023 0.000 1.050 104 K CA 1.406 57.705 56.287 0.020 0.000 0.935 104 K CB -0.334 32.175 32.500 0.015 0.000 0.715 104 K HN 0.189 nan 8.250 nan 0.000 0.439 105 A N 0.437 123.271 122.820 0.023 0.000 1.978 105 A HA -0.080 4.241 4.320 0.003 0.000 0.220 105 A C 1.891 179.496 177.584 0.035 0.000 1.170 105 A CA 1.353 53.405 52.037 0.025 0.000 0.636 105 A CB -0.595 18.419 19.000 0.022 0.000 0.810 105 A HN 0.324 nan 8.150 nan 0.000 0.448 106 L N -1.002 120.247 121.223 0.043 0.000 2.627 106 L HA 0.172 4.513 4.340 0.003 0.000 0.233 106 L C 1.594 178.492 176.870 0.046 0.000 1.144 106 L CA 0.473 55.347 54.840 0.056 0.000 0.892 106 L CB -0.278 41.825 42.059 0.074 0.000 1.039 106 L HN 0.588 nan 8.230 nan 0.000 0.442 107 G N -0.034 108.788 108.800 0.037 0.000 2.143 107 G HA2 -0.273 3.689 3.960 0.003 0.000 0.249 107 G HA3 -0.273 3.689 3.960 0.003 0.000 0.249 107 G C 0.362 175.282 174.900 0.034 0.000 0.981 107 G CA 0.070 45.190 45.100 0.033 0.000 0.665 107 G HN 0.505 nan 8.290 nan 0.000 0.528 108 A N -0.150 122.690 122.820 0.033 0.000 2.371 108 A HA 0.626 4.947 4.320 0.003 0.000 0.257 108 A C 0.411 178.011 177.584 0.028 0.000 1.089 108 A CA -0.354 51.701 52.037 0.031 0.000 0.794 108 A CB 0.352 19.368 19.000 0.027 0.000 1.029 108 A HN 0.328 nan 8.150 nan 0.000 0.488 109 N N 1.565 120.283 118.700 0.029 0.000 2.419 109 N HA 0.344 5.085 4.740 0.003 0.000 0.264 109 N C -1.042 174.478 175.510 0.016 0.000 1.031 109 N CA 0.054 53.120 53.050 0.025 0.000 0.951 109 N CB 1.171 39.678 38.487 0.033 0.000 1.101 109 N HN 0.525 nan 8.380 nan 0.000 0.488 110 L N 2.078 123.308 121.223 0.012 0.000 2.272 110 L HA 0.427 4.768 4.340 0.003 0.000 0.289 110 L C -0.092 176.779 176.870 0.002 0.000 1.032 110 L CA -0.878 53.966 54.840 0.007 0.000 0.810 110 L CB 1.322 43.386 42.059 0.009 0.000 1.205 110 L HN 0.039 nan 8.230 nan 0.000 0.422 111 V N 5.512 125.422 119.914 -0.005 0.000 2.311 111 V HA 0.327 4.448 4.120 0.003 0.000 0.275 111 V C 0.277 176.367 176.094 -0.008 0.000 1.022 111 V CA -0.352 61.941 62.300 -0.011 0.000 0.830 111 V CB 1.516 33.323 31.823 -0.026 0.000 1.012 111 V HN 0.533 nan 8.190 nan 0.000 0.452 112 L N 5.612 126.833 121.223 -0.004 0.000 2.305 112 L HA 0.546 4.888 4.340 0.003 0.000 0.281 112 L C 0.790 177.658 176.870 -0.004 0.000 1.085 112 L CA -0.100 54.739 54.840 -0.002 0.000 0.813 112 L CB 1.444 43.503 42.059 0.001 0.000 1.157 112 L HN 0.715 nan 8.230 nan 0.000 0.436 113 T N -1.426 113.127 114.554 -0.003 0.000 2.948 113 T HA 0.294 4.645 4.350 0.003 0.000 0.285 113 T C 0.056 174.754 174.700 -0.002 0.000 1.019 113 T CA -1.014 61.083 62.100 -0.005 0.000 1.013 113 T CB 1.626 70.490 68.868 -0.007 0.000 1.117 113 T HN 0.371 nan 8.240 nan 0.000 0.533 114 E N 0.725 120.923 120.200 -0.004 0.000 2.729 114 E HA -0.001 4.350 4.350 0.003 0.000 0.246 114 E C 1.546 178.145 176.600 -0.001 0.000 0.984 114 E CA 0.555 56.953 56.400 -0.003 0.000 0.951 114 E CB 0.470 30.168 29.700 -0.004 0.000 0.914 114 E HN 0.910 nan 8.360 nan 0.000 0.509 115 G N 4.249 113.050 108.800 0.001 0.000 2.491 115 G HA2 -0.343 3.618 3.960 0.003 0.000 0.218 115 G HA3 -0.343 3.618 3.960 0.003 0.000 0.218 115 G C 1.439 176.340 174.900 0.001 0.000 1.180 115 G CA 1.066 46.167 45.100 0.002 0.000 0.774 115 G HN 0.619 nan 8.290 nan 0.000 0.562 116 A N 0.573 123.393 122.820 -0.000 0.000 2.024 116 A HA -0.061 4.261 4.320 0.003 0.000 0.220 116 A C 2.243 179.826 177.584 -0.002 0.000 1.164 116 A CA 1.963 53.999 52.037 -0.001 0.000 0.643 116 A CB -0.310 18.689 19.000 -0.002 0.000 0.806 116 A HN 0.450 nan 8.150 nan 0.000 0.451 117 K N -0.790 119.609 120.400 -0.003 0.000 2.486 117 K HA 0.237 4.558 4.320 0.003 0.000 0.194 117 K C 1.305 177.903 176.600 -0.003 0.000 1.033 117 K CA 0.267 56.551 56.287 -0.005 0.000 1.004 117 K CB -0.341 32.155 32.500 -0.007 0.000 0.798 117 K HN 0.603 nan 8.250 nan 0.000 0.495 118 G N 1.978 110.779 108.800 0.001 0.000 2.591 118 G HA2 -0.358 3.603 3.960 0.003 0.000 0.278 118 G HA3 -0.358 3.603 3.960 0.003 0.000 0.278 118 G C 0.690 175.594 174.900 0.008 0.000 1.293 118 G CA 0.134 45.237 45.100 0.005 0.000 0.930 118 G HN 0.032 nan 8.290 nan 0.000 0.562 119 M N -0.539 119.070 119.600 0.014 0.000 2.149 119 M HA -0.082 4.399 4.480 0.003 0.000 0.261 119 M C 2.574 178.877 176.300 0.006 0.000 1.064 119 M CA 2.482 57.795 55.300 0.022 0.000 1.102 119 M CB -1.079 31.544 32.600 0.039 0.000 1.369 119 M HN 0.563 nan 8.290 nan 0.000 0.408 120 K N -0.344 120.051 120.400 -0.009 0.000 2.103 120 K HA -0.058 4.263 4.320 0.003 0.000 0.207 120 K C 1.983 178.571 176.600 -0.019 0.000 1.048 120 K CA 1.456 57.728 56.287 -0.025 0.000 0.930 120 K CB -1.235 31.246 32.500 -0.031 0.000 0.716 120 K HN 0.485 nan 8.250 nan 0.000 0.444 121 G N 0.433 109.226 108.800 -0.012 0.000 2.402 121 G HA2 -0.195 3.766 3.960 0.003 0.000 0.216 121 G HA3 -0.195 3.766 3.960 0.003 0.000 0.216 121 G C 1.655 176.549 174.900 -0.010 0.000 1.162 121 G CA 0.861 45.954 45.100 -0.012 0.000 0.777 121 G HN 0.364 nan 8.290 nan 0.000 0.539 122 A N 0.880 123.698 122.820 -0.003 0.000 1.902 122 A HA 0.056 4.378 4.320 0.003 0.000 0.217 122 A C 2.382 179.964 177.584 -0.003 0.000 1.181 122 A CA 1.232 53.269 52.037 0.000 0.000 0.623 122 A CB -0.364 18.645 19.000 0.015 0.000 0.818 122 A HN 0.365 nan 8.150 nan 0.000 0.443 123 I N -0.723 119.846 120.570 -0.001 0.000 2.286 123 I HA -0.279 3.892 4.170 0.003 0.000 0.248 123 I C 2.753 178.858 176.117 -0.020 0.000 1.115 123 I CA 1.742 63.038 61.300 -0.006 0.000 1.392 123 I CB -0.300 37.690 38.000 -0.016 0.000 1.065 123 I HN 0.439 nan 8.210 nan 0.000 0.418 124 Q N 1.784 121.569 119.800 -0.024 0.000 2.020 124 Q HA -0.266 4.075 4.340 0.003 0.000 0.202 124 Q C 2.097 178.079 176.000 -0.031 0.000 0.982 124 Q CA 1.969 57.756 55.803 -0.027 0.000 0.838 124 Q CB -0.215 28.509 28.738 -0.025 0.000 0.899 124 Q HN 0.122 nan 8.270 nan 0.000 0.423 125 K N 0.164 120.546 120.400 -0.030 0.000 2.063 125 K HA -0.058 4.263 4.320 0.003 0.000 0.208 125 K C 1.800 178.364 176.600 -0.059 0.000 1.048 125 K CA 1.748 58.011 56.287 -0.040 0.000 0.928 125 K CB -0.949 31.530 32.500 -0.035 0.000 0.713 125 K HN 0.285 nan 8.250 nan 0.000 0.442 126 A N 0.856 123.645 122.820 -0.052 0.000 1.940 126 A HA -0.185 4.137 4.320 0.003 0.000 0.219 126 A C 1.980 179.521 177.584 -0.072 0.000 1.176 126 A CA 1.915 53.911 52.037 -0.067 0.000 0.631 126 A CB -0.512 18.466 19.000 -0.038 0.000 0.814 126 A HN 0.556 nan 8.150 nan 0.000 0.446 127 E N -0.494 119.677 120.200 -0.047 0.000 2.152 127 E HA -0.156 4.195 4.350 0.003 0.000 0.192 127 E C 1.968 178.543 176.600 -0.042 0.000 0.983 127 E CA 1.033 57.411 56.400 -0.038 0.000 0.818 127 E CB -0.142 29.543 29.700 -0.026 0.000 0.758 127 E HN 0.739 nan 8.360 nan 0.000 0.467 128 E N 0.906 121.077 120.200 -0.047 0.000 2.031 128 E HA -0.179 4.173 4.350 0.003 0.000 0.193 128 E C 2.160 178.722 176.600 -0.064 0.000 0.994 128 E CA 0.883 57.258 56.400 -0.043 0.000 0.800 128 E CB -0.091 29.585 29.700 -0.040 0.000 0.752 128 E HN 0.227 nan 8.360 nan 0.000 0.447 129 I N 0.572 121.069 120.570 -0.121 0.000 2.151 129 I HA -0.275 3.896 4.170 0.003 0.000 0.243 129 I C 2.590 178.557 176.117 -0.250 0.000 1.080 129 I CA 0.905 62.062 61.300 -0.238 0.000 1.339 129 I CB -0.298 37.479 38.000 -0.373 0.000 1.039 129 I HN 0.070 nan 8.210 nan 0.000 0.409 130 V N 0.763 120.581 119.914 -0.161 0.000 2.427 130 V HA -0.209 3.912 4.120 0.003 0.000 0.248 130 V C 2.539 178.679 176.094 0.076 0.000 1.051 130 V CA 1.963 64.260 62.300 -0.005 0.000 1.048 130 V CB -0.256 31.574 31.823 0.012 0.000 0.666 130 V HN 0.435 nan 8.190 nan 0.000 0.456 131 A N -0.593 122.243 122.820 0.027 0.000 2.015 131 A HA -0.138 4.184 4.320 0.003 0.000 0.219 131 A C 2.360 179.977 177.584 0.056 0.000 1.163 131 A CA 1.913 53.972 52.037 0.036 0.000 0.646 131 A CB -0.696 18.311 19.000 0.012 0.000 0.806 131 A HN 0.609 nan 8.150 nan 0.000 0.448 132 S N -0.750 114.988 115.700 0.064 0.000 2.440 132 S HA -0.078 4.394 4.470 0.003 0.000 0.238 132 S C 0.509 175.186 174.600 0.128 0.000 1.010 132 S CA 1.356 59.607 58.200 0.086 0.000 0.972 132 S CB -0.084 63.168 63.200 0.088 0.000 0.774 132 S HN 0.679 nan 8.310 nan 0.000 0.501 133 D N -0.835 119.673 120.400 0.180 0.000 2.926 133 D HA 0.100 4.741 4.640 0.003 0.000 0.234 133 D C -2.531 173.849 176.300 0.133 0.000 1.434 133 D CA -0.936 53.142 54.000 0.131 0.000 0.951 133 D CB 0.552 41.413 40.800 0.103 0.000 1.500 133 D HN -0.036 nan 8.370 nan 0.000 0.558 134 P HA -0.150 nan 4.420 nan 0.000 0.229 134 P C 0.793 178.114 177.300 0.035 0.000 1.150 134 P CA 0.959 64.105 63.100 0.076 0.000 0.765 134 P CB 0.592 32.322 31.700 0.050 0.000 0.783 135 Q N -0.525 119.276 119.800 0.001 0.000 2.391 135 Q HA 0.078 4.419 4.340 0.003 0.000 0.211 135 Q C 2.196 178.152 176.000 -0.074 0.000 0.908 135 Q CA 0.811 56.599 55.803 -0.026 0.000 0.920 135 Q CB -0.229 28.493 28.738 -0.027 0.000 1.056 135 Q HN 0.265 nan 8.270 nan 0.000 0.523 136 K N -0.737 119.573 120.400 -0.150 0.000 2.284 136 K HA 0.062 4.384 4.320 0.003 0.000 0.198 136 K C -0.536 175.802 176.600 -0.437 0.000 1.048 136 K CA 0.398 56.478 56.287 -0.345 0.000 0.987 136 K CB 0.475 32.644 32.500 -0.553 0.000 0.800 136 K HN 0.042 nan 8.250 nan 0.000 0.486 137 Y N 0.377 120.675 120.300 -0.003 0.000 2.446 137 Y HA 0.443 4.995 4.550 0.002 0.000 0.338 137 Y C -0.676 175.213 175.900 -0.018 0.000 1.055 137 Y CA -1.366 56.728 58.100 -0.009 0.000 1.101 137 Y CB 1.668 40.125 38.460 -0.005 0.000 1.221 137 Y HN -0.126 nan 8.280 nan 0.000 0.460 138 L N 4.127 125.443 121.223 0.154 0.000 2.406 138 L HA 0.590 4.931 4.340 0.003 0.000 0.272 138 L C -1.901 174.991 176.870 0.037 0.000 0.980 138 L CA -0.787 54.087 54.840 0.057 0.000 0.831 138 L CB 1.436 43.492 42.059 -0.005 0.000 1.253 138 L HN 0.623 nan 8.230 nan 0.000 0.406 139 L N 5.245 126.484 121.223 0.026 0.000 2.264 139 L HA 0.425 4.766 4.340 0.003 0.000 0.289 139 L C 0.351 177.222 176.870 0.001 0.000 1.044 139 L CA 0.154 55.001 54.840 0.011 0.000 0.807 139 L CB 1.277 43.344 42.059 0.013 0.000 1.192 139 L HN 0.809 nan 8.230 nan 0.000 0.425 140 L N 2.736 123.953 121.223 -0.010 0.000 2.131 140 L HA 0.091 4.433 4.340 0.003 0.000 0.206 140 L C 0.436 177.306 176.870 0.001 0.000 1.087 140 L CA 0.171 54.998 54.840 -0.020 0.000 0.767 140 L CB -0.304 41.725 42.059 -0.049 0.000 0.917 140 L HN 0.735 nan 8.230 nan 0.000 0.441 141 Q N 0.764 120.579 119.800 0.024 0.000 2.438 141 Q HA -0.258 4.083 4.340 0.003 0.000 0.356 141 Q C 0.948 176.978 176.000 0.050 0.000 1.438 141 Q CA 0.595 56.440 55.803 0.069 0.000 0.973 141 Q CB -0.985 27.798 28.738 0.075 0.000 1.151 141 Q HN 0.654 nan 8.270 nan 0.000 0.328 142 Q N -0.408 119.385 119.800 -0.011 0.000 2.181 142 Q HA -0.172 4.170 4.340 0.003 0.000 0.205 142 Q C 0.952 176.851 176.000 -0.169 0.000 0.980 142 Q CA 1.833 57.549 55.803 -0.145 0.000 0.862 142 Q CB -0.191 28.370 28.738 -0.295 0.000 0.905 142 Q HN 0.632 nan 8.270 nan 0.000 0.429 143 F N 1.527 121.531 119.950 0.089 0.000 2.502 143 F HA -0.006 4.523 4.527 0.002 0.000 0.298 143 F C 1.975 177.841 175.800 0.109 0.000 1.111 143 F CA 1.105 59.182 58.000 0.128 0.000 1.445 143 F CB 0.293 39.439 39.000 0.244 0.000 1.081 143 F HN 0.295 nan 8.300 nan 0.000 0.558 144 S N -2.847 112.983 115.700 0.217 0.000 2.728 144 S HA 0.115 4.587 4.470 0.003 0.000 0.257 144 S C 0.381 175.032 174.600 0.085 0.000 1.060 144 S CA -0.562 57.727 58.200 0.148 0.000 1.126 144 S CB -0.393 62.889 63.200 0.136 0.000 1.099 144 S HN 0.135 nan 8.310 nan 0.000 0.617 145 N N 3.814 122.549 118.700 0.059 0.000 2.438 145 N HA 0.231 4.972 4.740 0.003 0.000 0.267 145 N C -2.106 173.419 175.510 0.026 0.000 1.222 145 N CA -1.386 51.682 53.050 0.029 0.000 0.930 145 N CB 1.304 39.793 38.487 0.004 0.000 1.083 145 N HN 0.053 nan 8.380 nan 0.000 0.476 146 P HA -0.033 nan 4.420 nan 0.000 0.228 146 P C 0.570 177.883 177.300 0.021 0.000 1.151 146 P CA 0.693 63.811 63.100 0.031 0.000 0.770 146 P CB 0.190 31.909 31.700 0.032 0.000 0.786 147 A N -0.232 122.591 122.820 0.005 0.000 2.119 147 A HA -0.182 4.140 4.320 0.003 0.000 0.217 147 A C 2.249 179.812 177.584 -0.037 0.000 1.153 147 A CA 1.355 53.386 52.037 -0.010 0.000 0.692 147 A CB -1.238 17.750 19.000 -0.019 0.000 0.799 147 A HN 0.169 nan 8.150 nan 0.000 0.458 148 N N 0.847 119.532 118.700 -0.025 0.000 2.047 148 N HA -0.079 4.663 4.740 0.003 0.000 0.193 148 N C -0.844 174.684 175.510 0.031 0.000 1.055 148 N CA 1.788 54.822 53.050 -0.028 0.000 0.847 148 N CB -0.965 37.515 38.487 -0.012 0.000 1.038 148 N HN 0.259 nan 8.380 nan 0.000 0.427 149 P HA -0.109 nan 4.420 nan 0.000 0.222 149 P C 1.164 178.519 177.300 0.092 0.000 1.147 149 P CA 1.075 64.264 63.100 0.149 0.000 0.790 149 P CB -0.050 31.716 31.700 0.110 0.000 0.780 150 E N -0.031 120.192 120.200 0.037 0.000 2.085 150 E HA -0.206 4.145 4.350 0.003 0.000 0.194 150 E C 1.944 178.536 176.600 -0.013 0.000 0.994 150 E CA 0.891 57.304 56.400 0.022 0.000 0.801 150 E CB -0.448 29.263 29.700 0.019 0.000 0.743 150 E HN 0.038 nan 8.360 nan 0.000 0.453 151 I N 1.202 121.719 120.570 -0.089 0.000 2.394 151 I HA -0.239 3.932 4.170 0.003 0.000 0.251 151 I C 1.959 177.965 176.117 -0.186 0.000 1.136 151 I CA 1.445 62.653 61.300 -0.153 0.000 1.425 151 I CB -0.280 37.570 38.000 -0.250 0.000 1.079 151 I HN 0.215 nan 8.210 nan 0.000 0.425 152 H N -0.186 118.869 119.070 -0.024 0.000 2.428 152 H HA -0.088 4.469 4.556 0.002 0.000 0.296 152 H C 1.982 177.273 175.328 -0.063 0.000 1.062 152 H CA 1.494 57.520 56.048 -0.036 0.000 1.350 152 H CB -0.116 29.643 29.762 -0.005 0.000 1.403 152 H HN 0.527 nan 8.280 nan 0.000 0.533 153 E N 1.232 121.475 120.200 0.070 0.000 2.152 153 E HA -0.106 4.245 4.350 0.003 0.000 0.192 153 E C 1.589 178.142 176.600 -0.077 0.000 0.983 153 E CA 0.662 57.084 56.400 0.036 0.000 0.818 153 E CB 0.263 30.010 29.700 0.078 0.000 0.758 153 E HN 0.346 nan 8.360 nan 0.000 0.467 154 K N -0.690 119.668 120.400 -0.069 0.000 2.314 154 K HA -0.001 4.320 4.320 0.003 0.000 0.198 154 K C 1.895 178.407 176.600 -0.145 0.000 1.045 154 K CA 1.384 57.614 56.287 -0.094 0.000 0.988 154 K CB 0.492 32.977 32.500 -0.025 0.000 0.783 154 K HN 0.221 nan 8.250 nan 0.000 0.484 155 T N -3.254 111.216 114.554 -0.141 0.000 3.272 155 T HA 0.010 4.362 4.350 0.003 0.000 0.247 155 T C 2.085 176.694 174.700 -0.152 0.000 0.990 155 T CA 0.333 62.340 62.100 -0.155 0.000 1.213 155 T CB -0.415 68.372 68.868 -0.135 0.000 1.124 155 T HN -0.164 nan 8.240 nan 0.000 0.401 156 T N 2.003 116.517 114.554 -0.066 0.000 2.665 156 T HA 0.006 4.358 4.350 0.003 0.000 0.268 156 T C 2.190 176.844 174.700 -0.077 0.000 1.035 156 T CA 1.792 63.888 62.100 -0.007 0.000 1.151 156 T CB -1.235 67.733 68.868 0.167 0.000 0.862 156 T HN 0.603 nan 8.240 nan 0.000 0.438 157 G N 2.424 111.136 108.800 -0.147 0.000 2.453 157 G HA2 -0.134 3.827 3.960 0.003 0.000 0.215 157 G HA3 -0.134 3.827 3.960 0.003 0.000 0.215 157 G C -0.665 174.076 174.900 -0.264 0.000 1.201 157 G CA 0.652 45.639 45.100 -0.188 0.000 0.784 157 G HN 0.403 nan 8.290 nan 0.000 0.545 158 P HA -0.044 nan 4.420 nan 0.000 0.215 158 P C 1.630 178.915 177.300 -0.024 0.000 1.153 158 P CA 1.373 64.216 63.100 -0.429 0.000 0.853 158 P CB -0.008 31.405 31.700 -0.478 0.000 0.788 159 E N -0.758 119.412 120.200 -0.050 0.000 2.085 159 E HA -0.164 4.188 4.350 0.003 0.000 0.194 159 E C 2.000 178.640 176.600 0.066 0.000 0.994 159 E CA 0.984 57.399 56.400 0.024 0.000 0.801 159 E CB -0.568 29.127 29.700 -0.008 0.000 0.743 159 E HN 0.251 nan 8.360 nan 0.000 0.453 160 I N 0.395 121.004 120.570 0.065 0.000 2.226 160 I HA -0.249 3.923 4.170 0.003 0.000 0.245 160 I C 2.366 178.565 176.117 0.137 0.000 1.100 160 I CA 0.885 62.238 61.300 0.087 0.000 1.374 160 I CB -0.309 37.724 38.000 0.055 0.000 1.057 160 I HN 0.380 nan 8.210 nan 0.000 0.413 161 W N 2.102 123.433 121.300 0.051 0.000 2.355 161 W HA -0.237 4.425 4.660 0.003 0.000 0.309 161 W C 2.318 178.882 176.519 0.075 0.000 1.206 161 W CA 1.792 59.195 57.345 0.097 0.000 1.284 161 W CB -0.100 29.499 29.460 0.232 0.000 1.145 161 W HN 0.116 nan 8.180 nan 0.000 0.502 162 E N 0.707 121.017 120.200 0.182 0.000 2.031 162 E HA -0.224 4.128 4.350 0.003 0.000 0.193 162 E C 1.668 178.263 176.600 -0.009 0.000 0.994 162 E CA 2.157 58.607 56.400 0.083 0.000 0.800 162 E CB -0.501 29.279 29.700 0.133 0.000 0.752 162 E HN 0.053 nan 8.360 nan 0.000 0.447 163 D N -1.084 119.325 120.400 0.014 0.000 2.218 163 D HA -0.108 4.534 4.640 0.003 0.000 0.204 163 D C 1.619 177.894 176.300 -0.042 0.000 0.976 163 D CA 1.675 55.675 54.000 0.001 0.000 0.853 163 D CB -0.278 40.539 40.800 0.028 0.000 0.939 163 D HN 0.353 nan 8.370 nan 0.000 0.481 164 T N -3.167 111.330 114.554 -0.095 0.000 3.069 164 T HA 0.055 4.407 4.350 0.003 0.000 0.252 164 T C 0.148 174.712 174.700 -0.227 0.000 1.053 164 T CA -0.256 61.765 62.100 -0.133 0.000 0.964 164 T CB 0.391 69.182 68.868 -0.129 0.000 1.005 164 T HN -0.218 nan 8.240 nan 0.000 0.532 165 D N 1.452 121.687 120.400 -0.276 0.000 2.772 165 D HA -0.155 4.487 4.640 0.003 0.000 0.233 165 D C 1.271 177.222 176.300 -0.581 0.000 1.143 165 D CA 1.509 55.312 54.000 -0.329 0.000 0.700 165 D CB -1.743 38.951 40.800 -0.177 0.000 1.076 165 D HN 0.938 nan 8.370 nan 0.000 0.430 166 G N -0.344 107.803 108.800 -1.089 0.000 2.155 166 G HA2 -0.396 3.565 3.960 0.003 0.000 0.257 166 G HA3 -0.396 3.565 3.960 0.003 0.000 0.257 166 G C 0.808 175.289 174.900 -0.699 0.000 0.983 166 G CA 0.577 44.682 45.100 -1.659 0.000 0.676 166 G HN 0.408 nan 8.290 nan 0.000 0.528 167 Q N -0.512 119.051 119.800 -0.395 0.000 2.415 167 Q HA 0.226 4.567 4.340 0.003 0.000 0.206 167 Q C 1.374 177.316 176.000 -0.097 0.000 0.946 167 Q CA 0.433 56.123 55.803 -0.188 0.000 0.951 167 Q CB 0.306 28.967 28.738 -0.128 0.000 1.026 167 Q HN 0.764 nan 8.270 nan 0.000 0.510 168 V N 1.734 121.595 119.914 -0.089 0.000 2.521 168 V HA 0.001 4.122 4.120 0.003 0.000 0.286 168 V C 0.392 176.532 176.094 0.076 0.000 1.034 168 V CA 0.376 62.693 62.300 0.027 0.000 1.045 168 V CB 0.789 32.659 31.823 0.078 0.000 0.974 168 V HN 0.142 nan 8.190 nan 0.000 0.480 169 D N 4.405 124.860 120.400 0.092 0.000 2.431 169 D HA 0.178 4.820 4.640 0.003 0.000 0.227 169 D C -0.017 176.371 176.300 0.147 0.000 1.030 169 D CA 0.747 54.808 54.000 0.101 0.000 0.897 169 D CB 1.117 41.960 40.800 0.071 0.000 1.058 169 D HN 0.452 nan 8.370 nan 0.000 0.500 170 V N 1.436 121.456 119.914 0.177 0.000 2.709 170 V HA 0.372 4.493 4.120 0.003 0.000 0.308 170 V C -1.267 174.975 176.094 0.246 0.000 1.062 170 V CA -0.992 61.435 62.300 0.212 0.000 0.901 170 V CB 2.677 34.635 31.823 0.225 0.000 1.003 170 V HN -0.057 nan 8.190 nan 0.000 0.425 171 F N 5.737 125.733 119.950 0.077 0.000 2.477 171 F HA 0.731 5.259 4.527 0.002 0.000 0.335 171 F C -0.731 175.087 175.800 0.030 0.000 1.130 171 F CA -1.131 56.903 58.000 0.056 0.000 0.948 171 F CB 1.105 40.146 39.000 0.068 0.000 1.154 171 F HN 0.351 nan 8.300 nan 0.000 0.439 172 I N 5.059 125.281 120.570 -0.580 0.000 2.378 172 I HA 0.395 4.567 4.170 0.003 0.000 0.291 172 I C -0.539 175.140 176.117 -0.730 0.000 0.992 172 I CA -0.669 60.304 61.300 -0.544 0.000 1.154 172 I CB 1.810 39.654 38.000 -0.260 0.000 1.315 172 I HN 0.592 nan 8.210 nan 0.000 0.448 173 S N 4.344 119.680 115.700 -0.606 0.000 2.677 173 S HA 0.603 5.075 4.470 0.003 0.000 0.283 173 S C -0.247 174.213 174.600 -0.232 0.000 1.159 173 S CA -0.562 57.378 58.200 -0.432 0.000 1.001 173 S CB 1.368 64.288 63.200 -0.468 0.000 1.032 173 S HN 0.799 nan 8.310 nan 0.000 0.487 174 G N 2.752 111.451 108.800 -0.167 0.000 2.406 174 G HA2 0.456 4.418 3.960 0.003 0.000 0.251 174 G HA3 0.456 4.418 3.960 0.003 0.000 0.251 174 G C -0.424 174.418 174.900 -0.096 0.000 1.271 174 G CA -0.252 44.776 45.100 -0.121 0.000 0.859 174 G HN 0.761 nan 8.290 nan 0.000 0.540 175 V N 2.929 122.792 119.914 -0.085 0.000 2.406 175 V HA 0.562 4.683 4.120 0.003 0.000 0.272 175 V C 1.091 177.160 176.094 -0.041 0.000 1.043 175 V CA 0.683 62.947 62.300 -0.061 0.000 0.915 175 V CB 0.950 32.736 31.823 -0.061 0.000 0.988 175 V HN 0.945 nan 8.190 nan 0.000 0.466 176 G N 3.050 111.841 108.800 -0.015 0.000 2.478 176 G HA2 0.041 4.003 3.960 0.003 0.000 0.211 176 G HA3 0.041 4.003 3.960 0.003 0.000 0.211 176 G C 1.289 176.236 174.900 0.078 0.000 1.726 176 G CA 0.856 45.974 45.100 0.031 0.000 0.725 176 G HN 0.644 nan 8.290 nan 0.000 0.654 177 T N -2.170 112.381 114.554 -0.006 0.000 3.067 177 T HA 0.362 4.713 4.350 0.003 0.000 0.257 177 T C 1.961 176.691 174.700 0.050 0.000 1.105 177 T CA 1.151 63.243 62.100 -0.013 0.000 1.104 177 T CB 0.226 68.942 68.868 -0.253 0.000 0.925 177 T HN 1.735 nan 8.240 nan 0.000 0.498 178 G N 0.397 109.205 108.800 0.014 0.000 2.199 178 G HA2 -0.234 3.728 3.960 0.003 0.000 0.254 178 G HA3 -0.234 3.728 3.960 0.003 0.000 0.254 178 G C 1.201 176.115 174.900 0.023 0.000 0.982 178 G CA 0.114 45.225 45.100 0.017 0.000 0.632 178 G HN 0.924 nan 8.290 nan 0.000 0.529 179 G N -0.081 108.737 108.800 0.030 0.000 2.442 179 G HA2 -0.027 3.934 3.960 0.003 0.000 0.219 179 G HA3 -0.027 3.934 3.960 0.003 0.000 0.219 179 G C 1.672 176.573 174.900 0.002 0.000 1.141 179 G CA 2.408 47.563 45.100 0.091 0.000 0.763 179 G HN 0.665 nan 8.290 nan 0.000 0.554 180 T N 0.918 115.302 114.554 -0.284 0.000 2.674 180 T HA -0.097 4.254 4.350 0.003 0.000 0.265 180 T C 2.284 176.946 174.700 -0.065 0.000 1.039 180 T CA 1.125 62.879 62.100 -0.577 0.000 1.150 180 T CB -0.255 68.352 68.868 -0.434 0.000 0.864 180 T HN 0.184 nan 8.240 nan 0.000 0.427 181 L N 0.532 121.785 121.223 0.050 0.000 2.046 181 L HA -0.148 4.193 4.340 0.003 0.000 0.208 181 L C 2.565 179.536 176.870 0.168 0.000 1.077 181 L CA 1.486 56.452 54.840 0.209 0.000 0.747 181 L CB -0.666 41.447 42.059 0.089 0.000 0.896 181 L HN 0.257 nan 8.230 nan 0.000 0.432 182 T N -0.607 114.003 114.554 0.094 0.000 2.737 182 T HA -0.110 4.241 4.350 0.003 0.000 0.265 182 T C 1.618 176.370 174.700 0.086 0.000 1.038 182 T CA 1.257 63.409 62.100 0.086 0.000 1.144 182 T CB -0.751 68.162 68.868 0.075 0.000 0.866 182 T HN 0.617 nan 8.240 nan 0.000 0.434 183 G N 0.893 109.752 108.800 0.099 0.000 2.402 183 G HA2 -0.151 3.811 3.960 0.003 0.000 0.216 183 G HA3 -0.151 3.811 3.960 0.003 0.000 0.216 183 G C 1.719 176.666 174.900 0.079 0.000 1.162 183 G CA 0.768 45.937 45.100 0.115 0.000 0.777 183 G HN 0.419 nan 8.290 nan 0.000 0.539 184 V N 1.004 120.928 119.914 0.016 0.000 2.295 184 V HA -0.172 3.950 4.120 0.003 0.000 0.246 184 V C 3.172 179.207 176.094 -0.099 0.000 1.049 184 V CA 2.350 64.573 62.300 -0.129 0.000 1.024 184 V CB -0.882 30.638 31.823 -0.504 0.000 0.648 184 V HN 0.386 nan 8.190 nan 0.000 0.447 185 T N -0.518 114.015 114.554 -0.035 0.000 2.788 185 T HA -0.196 4.156 4.350 0.003 0.000 0.268 185 T C 2.066 176.775 174.700 0.015 0.000 1.044 185 T CA 1.407 63.517 62.100 0.017 0.000 1.139 185 T CB -0.245 68.685 68.868 0.102 0.000 0.867 185 T HN 0.388 nan 8.240 nan 0.000 0.454 186 R N -0.394 120.127 120.500 0.036 0.000 2.091 186 R HA -0.100 4.242 4.340 0.003 0.000 0.238 186 R C 2.290 178.591 176.300 0.001 0.000 1.136 186 R CA 1.459 57.573 56.100 0.023 0.000 0.959 186 R CB -0.404 29.924 30.300 0.047 0.000 0.856 186 R HN 0.451 nan 8.270 nan 0.000 0.437 187 Y N 1.076 121.326 120.300 -0.083 0.000 2.163 187 Y HA -0.130 4.422 4.550 0.002 0.000 0.288 187 Y C 1.913 177.697 175.900 -0.193 0.000 1.136 187 Y CA 1.407 59.432 58.100 -0.124 0.000 1.147 187 Y CB -0.054 38.340 38.460 -0.109 0.000 0.987 187 Y HN -0.069 nan 8.280 nan 0.000 0.509 188 I N -0.194 120.284 120.570 -0.153 0.000 2.193 188 I HA -0.252 3.919 4.170 0.003 0.000 0.240 188 I C 2.231 178.190 176.117 -0.263 0.000 1.084 188 I CA 1.481 62.627 61.300 -0.256 0.000 1.365 188 I CB -0.389 37.611 38.000 -0.000 0.000 1.064 188 I HN 0.114 nan 8.210 nan 0.000 0.410 189 K N 0.776 121.097 120.400 -0.131 0.000 2.062 189 K HA -0.028 4.294 4.320 0.003 0.000 0.205 189 K C 2.062 178.577 176.600 -0.141 0.000 1.051 189 K CA 1.294 57.521 56.287 -0.099 0.000 0.941 189 K CB -0.330 32.151 32.500 -0.031 0.000 0.719 189 K HN 0.384 nan 8.250 nan 0.000 0.440 190 G N 0.625 109.337 108.800 -0.147 0.000 2.607 190 G HA2 -0.180 3.781 3.960 0.003 0.000 0.215 190 G HA3 -0.180 3.781 3.960 0.003 0.000 0.215 190 G C 1.478 176.243 174.900 -0.225 0.000 1.275 190 G CA 1.015 46.029 45.100 -0.143 0.000 0.842 190 G HN 0.147 nan 8.290 nan 0.000 0.555 191 T N 1.261 115.626 114.554 -0.316 0.000 2.720 191 T HA -0.059 4.292 4.350 0.003 0.000 0.268 191 T C 2.087 176.464 174.700 -0.537 0.000 1.037 191 T CA 1.339 63.191 62.100 -0.413 0.000 1.144 191 T CB -0.068 68.494 68.868 -0.511 0.000 0.864 191 T HN 0.091 nan 8.240 nan 0.000 0.444 192 K N 0.379 120.327 120.400 -0.753 0.000 2.404 192 K HA 0.278 4.600 4.320 0.003 0.000 0.194 192 K C 1.587 177.911 176.600 -0.461 0.000 1.023 192 K CA 0.486 56.308 56.287 -0.775 0.000 1.094 192 K CB -0.125 31.514 32.500 -1.436 0.000 0.841 192 K HN 0.461 nan 8.250 nan 0.000 0.523 193 G N 2.360 110.966 108.800 -0.323 0.000 2.168 193 G HA2 -0.338 3.624 3.960 0.003 0.000 0.257 193 G HA3 -0.338 3.624 3.960 0.003 0.000 0.257 193 G C 0.147 174.980 174.900 -0.113 0.000 0.997 193 G CA 0.552 45.545 45.100 -0.178 0.000 0.708 193 G HN 0.346 nan 8.290 nan 0.000 0.520 194 K N 1.367 121.694 120.400 -0.121 0.000 2.142 194 K HA 0.341 4.663 4.320 0.003 0.000 0.250 194 K C 1.973 178.579 176.600 0.009 0.000 1.148 194 K CA 0.453 56.743 56.287 0.005 0.000 1.040 194 K CB -0.226 32.351 32.500 0.128 0.000 1.569 194 K HN 0.337 nan 8.250 nan 0.000 0.361 195 T N -1.050 113.505 114.554 0.000 0.000 3.035 195 T HA -0.107 4.245 4.350 0.003 0.000 0.268 195 T C 0.937 175.652 174.700 0.024 0.000 1.109 195 T CA 0.936 63.039 62.100 0.005 0.000 1.119 195 T CB -0.112 68.753 68.868 -0.005 0.000 0.900 195 T HN 0.563 nan 8.240 nan 0.000 0.503 196 D N 0.883 121.303 120.400 0.033 0.000 2.319 196 D HA 0.144 4.786 4.640 0.003 0.000 0.230 196 D C 0.601 176.934 176.300 0.056 0.000 1.094 196 D CA -0.571 53.450 54.000 0.035 0.000 0.856 196 D CB -0.633 40.180 40.800 0.023 0.000 0.915 196 D HN 0.430 nan 8.370 nan 0.000 0.517 197 L N 0.647 121.917 121.223 0.078 0.000 2.485 197 L HA 0.193 4.535 4.340 0.003 0.000 0.275 197 L C -0.291 176.648 176.870 0.115 0.000 1.207 197 L CA 0.032 54.939 54.840 0.113 0.000 0.855 197 L CB 0.371 42.509 42.059 0.132 0.000 1.114 197 L HN -0.019 nan 8.230 nan 0.000 0.485 198 I N 4.684 125.339 120.570 0.142 0.000 2.307 198 I HA 0.198 4.370 4.170 0.003 0.000 0.289 198 I C -0.103 176.121 176.117 0.179 0.000 1.021 198 I CA -0.259 61.132 61.300 0.153 0.000 1.224 198 I CB 0.951 39.067 38.000 0.192 0.000 1.376 198 I HN 0.605 nan 8.210 nan 0.000 0.470 199 T N 6.217 120.865 114.554 0.158 0.000 2.744 199 T HA 0.372 4.724 4.350 0.003 0.000 0.291 199 T C -0.061 174.681 174.700 0.070 0.000 0.957 199 T CA -0.342 61.858 62.100 0.168 0.000 1.002 199 T CB 1.179 70.161 68.868 0.191 0.000 0.919 199 T HN 0.165 nan 8.240 nan 0.000 0.468 200 V N 3.264 123.171 119.914 -0.013 0.000 2.384 200 V HA 0.670 4.792 4.120 0.003 0.000 0.287 200 V C 0.355 176.374 176.094 -0.125 0.000 1.020 200 V CA -1.098 61.163 62.300 -0.065 0.000 0.850 200 V CB 1.268 33.033 31.823 -0.096 0.000 0.987 200 V HN 1.041 nan 8.190 nan 0.000 0.436 201 A N 5.113 127.882 122.820 -0.086 0.000 2.331 201 A HA 0.785 5.107 4.320 0.003 0.000 0.283 201 A C -0.430 177.089 177.584 -0.109 0.000 1.142 201 A CA -0.361 51.618 52.037 -0.097 0.000 0.812 201 A CB 0.942 19.906 19.000 -0.060 0.000 1.074 201 A HN 0.668 nan 8.150 nan 0.000 0.497 202 V N 2.774 122.613 119.914 -0.125 0.000 2.628 202 V HA 0.647 4.769 4.120 0.003 0.000 0.306 202 V C -0.073 175.949 176.094 -0.120 0.000 1.045 202 V CA -0.368 61.858 62.300 -0.123 0.000 0.905 202 V CB 1.458 33.200 31.823 -0.134 0.000 0.997 202 V HN 1.124 nan 8.190 nan 0.000 0.436 203 E N 4.253 124.377 120.200 -0.127 0.000 2.430 203 E HA 0.588 4.940 4.350 0.003 0.000 0.279 203 E C -3.217 173.272 176.600 -0.184 0.000 1.003 203 E CA -2.433 53.873 56.400 -0.156 0.000 0.801 203 E CB 2.358 31.975 29.700 -0.138 0.000 1.313 203 E HN 0.347 nan 8.360 nan 0.000 0.459 204 P HA 0.037 nan 4.420 nan 0.000 0.271 204 P C 0.738 177.931 177.300 -0.179 0.000 1.216 204 P CA -0.027 62.898 63.100 -0.292 0.000 0.771 204 P CB 0.872 32.191 31.700 -0.634 0.000 0.864 205 T N -1.572 112.912 114.554 -0.117 0.000 2.833 205 T HA -0.164 4.187 4.350 0.003 0.000 0.269 205 T C 0.922 175.585 174.700 -0.062 0.000 1.054 205 T CA 1.322 63.375 62.100 -0.077 0.000 1.135 205 T CB -0.699 68.136 68.868 -0.056 0.000 0.869 205 T HN 0.249 nan 8.240 nan 0.000 0.466 206 D N 0.940 121.305 120.400 -0.057 0.000 2.363 206 D HA 0.145 4.787 4.640 0.003 0.000 0.226 206 D C 0.687 176.980 176.300 -0.013 0.000 1.020 206 D CA 0.455 54.445 54.000 -0.017 0.000 0.892 206 D CB 0.158 40.976 40.800 0.030 0.000 0.900 206 D HN 0.457 nan 8.370 nan 0.000 0.531 207 S N 0.334 115.995 115.700 -0.064 0.000 2.630 207 S HA 0.139 4.611 4.470 0.003 0.000 0.173 207 S C -2.664 171.888 174.600 -0.080 0.000 1.048 207 S CA -0.772 57.400 58.200 -0.046 0.000 1.172 207 S CB 0.637 63.830 63.200 -0.012 0.000 1.638 207 S HN -0.141 nan 8.310 nan 0.000 0.429 208 P HA 0.131 nan 4.420 nan 0.000 0.249 208 P C 1.234 178.508 177.300 -0.044 0.000 1.686 208 P CA -0.008 63.055 63.100 -0.061 0.000 0.873 208 P CB 0.093 31.763 31.700 -0.049 0.000 1.828 209 V N 0.436 120.323 119.914 -0.044 0.000 2.469 209 V HA -0.245 3.877 4.120 0.003 0.000 0.251 209 V C 2.452 178.531 176.094 -0.024 0.000 1.064 209 V CA 1.759 64.043 62.300 -0.026 0.000 1.066 209 V CB -0.712 31.095 31.823 -0.026 0.000 0.667 209 V HN 0.233 nan 8.190 nan 0.000 0.461 210 I N 0.043 120.590 120.570 -0.039 0.000 2.353 210 I HA -0.140 4.032 4.170 0.003 0.000 0.248 210 I C 2.624 178.729 176.117 -0.021 0.000 1.119 210 I CA 1.214 62.496 61.300 -0.029 0.000 1.417 210 I CB -0.579 37.397 38.000 -0.040 0.000 1.078 210 I HN 0.274 nan 8.210 nan 0.000 0.421 211 A N 0.478 123.281 122.820 -0.027 0.000 1.902 211 A HA -0.237 4.085 4.320 0.003 0.000 0.217 211 A C 2.260 179.837 177.584 -0.012 0.000 1.181 211 A CA 1.476 53.500 52.037 -0.021 0.000 0.623 211 A CB -0.563 18.421 19.000 -0.027 0.000 0.818 211 A HN 0.431 nan 8.150 nan 0.000 0.443 212 Q N -0.513 119.280 119.800 -0.012 0.000 2.002 212 Q HA -0.138 4.204 4.340 0.003 0.000 0.204 212 Q C 2.488 178.488 176.000 0.001 0.000 0.988 212 Q CA 1.636 57.436 55.803 -0.005 0.000 0.843 212 Q CB -0.463 28.273 28.738 -0.003 0.000 0.908 212 Q HN 0.660 nan 8.270 nan 0.000 0.420 213 A N 0.901 123.723 122.820 0.003 0.000 1.917 213 A HA -0.202 4.120 4.320 0.003 0.000 0.219 213 A C 2.081 179.669 177.584 0.008 0.000 1.182 213 A CA 1.424 53.466 52.037 0.009 0.000 0.633 213 A CB -0.829 18.178 19.000 0.013 0.000 0.819 213 A HN 0.330 nan 8.150 nan 0.000 0.448 214 L N -1.307 119.919 121.223 0.004 0.000 2.201 214 L HA -0.112 4.230 4.340 0.003 0.000 0.212 214 L C 2.673 179.546 176.870 0.005 0.000 1.105 214 L CA 0.849 55.692 54.840 0.006 0.000 0.775 214 L CB -0.287 41.774 42.059 0.003 0.000 0.913 214 L HN 0.445 nan 8.230 nan 0.000 0.440 215 A N -0.681 122.141 122.820 0.003 0.000 2.275 215 A HA 0.344 4.665 4.320 0.003 0.000 0.212 215 A C 1.643 179.229 177.584 0.004 0.000 1.201 215 A CA 0.584 52.623 52.037 0.003 0.000 0.843 215 A CB -0.220 18.780 19.000 0.000 0.000 0.873 215 A HN 0.455 nan 8.150 nan 0.000 0.492 216 G N -0.215 108.588 108.800 0.006 0.000 2.176 216 G HA2 -0.235 3.727 3.960 0.003 0.000 0.252 216 G HA3 -0.235 3.727 3.960 0.003 0.000 0.252 216 G C -0.111 174.792 174.900 0.006 0.000 1.024 216 G CA 0.536 45.640 45.100 0.007 0.000 0.755 216 G HN 0.634 nan 8.290 nan 0.000 0.507 217 E N -0.149 120.054 120.200 0.005 0.000 2.267 217 E HA 0.467 4.818 4.350 0.003 0.000 0.258 217 E C 0.292 176.896 176.600 0.006 0.000 1.074 217 E CA -0.819 55.583 56.400 0.004 0.000 0.915 217 E CB 0.975 30.676 29.700 0.002 0.000 1.186 217 E HN 0.477 nan 8.360 nan 0.000 0.439 218 E N 0.890 121.094 120.200 0.006 0.000 2.373 218 E HA 0.076 4.427 4.350 0.003 0.000 0.267 218 E C -0.316 176.290 176.600 0.009 0.000 1.032 218 E CA -0.282 56.123 56.400 0.008 0.000 0.889 218 E CB 0.603 30.306 29.700 0.006 0.000 0.984 218 E HN 0.210 nan 8.360 nan 0.000 0.425 219 I N 3.403 123.981 120.570 0.015 0.000 2.347 219 I HA 0.034 4.206 4.170 0.003 0.000 0.294 219 I C 0.057 176.186 176.117 0.019 0.000 1.090 219 I CA 0.234 61.546 61.300 0.020 0.000 1.314 219 I CB -0.320 37.700 38.000 0.033 0.000 1.423 219 I HN 0.329 nan 8.210 nan 0.000 0.503 220 K N 8.339 128.747 120.400 0.015 0.000 2.530 220 K HA 0.385 4.706 4.320 0.003 0.000 0.230 220 K C -2.409 174.202 176.600 0.017 0.000 1.002 220 K CA -1.366 54.930 56.287 0.015 0.000 1.014 220 K CB 1.475 33.980 32.500 0.009 0.000 1.286 220 K HN 0.354 nan 8.250 nan 0.000 0.480 221 P HA 0.276 nan 4.420 nan 0.000 0.274 221 P C -0.137 177.187 177.300 0.041 0.000 1.256 221 P CA -0.262 62.860 63.100 0.037 0.000 0.795 221 P CB 1.299 33.033 31.700 0.056 0.000 1.038 222 G N -0.342 108.494 108.800 0.061 0.000 2.660 222 G HA2 0.558 4.520 3.960 0.003 0.000 0.290 222 G HA3 0.558 4.520 3.960 0.003 0.000 0.290 222 G C -3.140 171.823 174.900 0.106 0.000 1.432 222 G CA -1.064 44.073 45.100 0.062 0.000 0.807 222 G HN 0.397 nan 8.290 nan 0.000 0.485 223 P HA 0.330 nan 4.420 nan 0.000 0.277 223 P C -1.006 176.354 177.300 0.101 0.000 1.240 223 P CA 0.065 63.191 63.100 0.044 0.000 0.798 223 P CB 1.274 32.975 31.700 0.003 0.000 0.979 224 H N -0.756 118.312 119.070 -0.004 0.000 2.948 224 H HA 0.345 4.902 4.556 0.003 0.000 0.315 224 H C -0.734 174.588 175.328 -0.011 0.000 1.360 224 H CA -0.860 55.181 56.048 -0.012 0.000 1.125 224 H CB 0.827 30.577 29.762 -0.020 0.000 1.844 224 H HN 0.270 nan 8.280 nan 0.000 0.529 225 K N 0.781 121.213 120.400 0.054 0.000 2.373 225 K HA 0.353 4.674 4.320 0.003 0.000 0.202 225 K C 0.320 176.944 176.600 0.040 0.000 1.025 225 K CA -0.023 56.256 56.287 -0.015 0.000 1.115 225 K CB 0.665 33.164 32.500 -0.001 0.000 0.858 225 K HN 0.355 nan 8.250 nan 0.000 0.525 226 I N 3.213 123.937 120.570 0.256 0.000 2.270 226 I HA 0.013 4.184 4.170 0.003 0.000 0.300 226 I C 0.016 176.204 176.117 0.118 0.000 1.186 226 I CA -0.123 61.265 61.300 0.147 0.000 1.431 226 I CB -0.372 37.694 38.000 0.111 0.000 1.485 226 I HN 0.072 nan 8.210 nan 0.000 0.650 227 Q N 3.919 123.719 119.800 -0.000 0.000 2.283 227 Q HA 0.099 4.441 4.340 0.003 0.000 0.301 227 Q C 1.300 177.328 176.000 0.046 0.000 1.063 227 Q CA 1.073 56.888 55.803 0.019 0.000 0.952 227 Q CB 0.571 29.327 28.738 0.030 0.000 1.166 227 Q HN 0.957 nan 8.270 nan 0.000 0.381 228 G N 2.178 111.035 108.800 0.093 0.000 2.259 228 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 228 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 228 G C 0.142 175.091 174.900 0.081 0.000 1.001 228 G CA 0.113 45.267 45.100 0.090 0.000 0.627 228 G HN 0.698 nan 8.290 nan 0.000 0.501 229 I N -3.206 117.423 120.570 0.098 0.000 3.294 229 I HA 0.802 4.974 4.170 0.003 0.000 0.311 229 I C 1.001 177.178 176.117 0.101 0.000 1.111 229 I CA -0.775 60.559 61.300 0.056 0.000 0.976 229 I CB 1.822 39.811 38.000 -0.019 0.000 1.260 229 I HN 1.617 nan 8.210 nan 0.000 0.474 230 G N 1.527 110.316 108.800 -0.019 0.000 2.392 230 G HA2 -0.071 3.890 3.960 0.003 0.000 0.290 230 G HA3 -0.071 3.890 3.960 0.003 0.000 0.290 230 G C 0.545 175.493 174.900 0.080 0.000 1.032 230 G CA 0.305 45.377 45.100 -0.048 0.000 1.269 230 G HN 1.373 nan 8.290 nan 0.000 0.511 231 A N 0.194 122.966 122.820 -0.081 0.000 2.167 231 A HA 0.530 4.852 4.320 0.003 0.000 0.214 231 A C 2.627 180.139 177.584 -0.121 0.000 1.151 231 A CA 1.827 53.774 52.037 -0.150 0.000 0.735 231 A CB -0.211 18.504 19.000 -0.476 0.000 0.802 231 A HN 2.735 nan 8.150 nan 0.000 0.467 232 G N -2.260 106.472 108.800 -0.113 0.000 2.159 232 G HA2 -0.166 3.795 3.960 0.003 0.000 0.227 232 G HA3 -0.166 3.795 3.960 0.003 0.000 0.227 232 G C 0.051 175.025 174.900 0.122 0.000 0.986 232 G CA 0.347 45.467 45.100 0.033 0.000 0.651 232 G HN 1.530 nan 8.290 nan 0.000 0.523 233 F N -1.927 117.996 119.950 -0.044 0.000 2.779 233 F HA 0.799 5.326 4.527 0.001 0.000 0.316 233 F C -0.736 175.047 175.800 -0.029 0.000 1.164 233 F CA -2.301 55.669 58.000 -0.049 0.000 0.924 233 F CB 0.695 39.643 39.000 -0.088 0.000 1.348 233 F HN -0.055 nan 8.300 nan 0.000 0.467 234 I N 2.578 123.261 120.570 0.189 0.000 2.297 234 I HA 0.351 4.523 4.170 0.003 0.000 0.291 234 I C -2.404 173.848 176.117 0.224 0.000 1.033 234 I CA -2.149 59.204 61.300 0.089 0.000 1.253 234 I CB 0.212 38.267 38.000 0.091 0.000 1.396 234 I HN 0.380 nan 8.210 nan 0.000 0.476 235 P HA 0.140 nan 4.420 nan 0.000 0.269 235 P C 1.230 178.667 177.300 0.229 0.000 1.209 235 P CA -0.135 63.139 63.100 0.291 0.000 0.776 235 P CB 0.844 32.703 31.700 0.266 0.000 0.876 236 G N 2.015 110.962 108.800 0.245 0.000 2.462 236 G HA2 -0.242 3.719 3.960 0.003 0.000 0.220 236 G HA3 -0.242 3.719 3.960 0.003 0.000 0.220 236 G C 1.110 176.088 174.900 0.130 0.000 1.121 236 G CA 0.427 45.622 45.100 0.158 0.000 0.758 236 G HN 0.462 nan 8.290 nan 0.000 0.559 237 N N -0.037 118.752 118.700 0.148 0.000 2.461 237 N HA 0.087 4.829 4.740 0.003 0.000 0.188 237 N C 0.150 175.713 175.510 0.089 0.000 1.134 237 N CA 0.031 53.145 53.050 0.108 0.000 0.878 237 N CB 0.280 38.826 38.487 0.099 0.000 0.972 237 N HN 0.240 nan 8.380 nan 0.000 0.456 238 L N 1.274 122.550 121.223 0.088 0.000 2.265 238 L HA 0.211 4.552 4.340 0.003 0.000 0.289 238 L C -0.563 176.342 176.870 0.058 0.000 1.033 238 L CA -0.385 54.493 54.840 0.062 0.000 0.814 238 L CB 1.127 43.214 42.059 0.046 0.000 1.203 238 L HN -0.182 nan 8.230 nan 0.000 0.423 239 D N 5.339 125.771 120.400 0.053 0.000 2.468 239 D HA 0.122 4.764 4.640 0.003 0.000 0.218 239 D C 1.341 177.665 176.300 0.041 0.000 1.155 239 D CA -0.222 53.806 54.000 0.048 0.000 0.924 239 D CB 0.780 41.609 40.800 0.048 0.000 1.029 239 D HN 0.547 nan 8.370 nan 0.000 0.515 240 L N 2.923 124.168 121.223 0.036 0.000 2.197 240 L HA -0.260 4.082 4.340 0.003 0.000 0.215 240 L C 2.125 179.012 176.870 0.029 0.000 1.095 240 L CA 1.399 56.257 54.840 0.029 0.000 0.764 240 L CB -0.302 41.772 42.059 0.026 0.000 0.897 240 L HN 0.338 nan 8.230 nan 0.000 0.436 241 K N -0.073 120.345 120.400 0.030 0.000 2.525 241 K HA -0.030 4.291 4.320 0.003 0.000 0.192 241 K C 1.403 178.021 176.600 0.032 0.000 1.029 241 K CA 0.965 57.269 56.287 0.027 0.000 1.029 241 K CB -0.231 32.283 32.500 0.023 0.000 0.814 241 K HN 0.273 nan 8.250 nan 0.000 0.503 242 L N 0.572 121.819 121.223 0.039 0.000 2.529 242 L HA 0.293 4.634 4.340 0.003 0.000 0.223 242 L C 0.434 177.339 176.870 0.058 0.000 1.113 242 L CA -0.225 54.645 54.840 0.049 0.000 0.861 242 L CB -0.098 41.996 42.059 0.058 0.000 1.012 242 L HN 0.140 nan 8.230 nan 0.000 0.461 243 I N 0.529 121.128 120.570 0.047 0.000 2.441 243 I HA -0.004 4.168 4.170 0.003 0.000 0.287 243 I C 0.642 176.785 176.117 0.042 0.000 1.049 243 I CA 0.114 61.441 61.300 0.044 0.000 1.381 243 I CB 1.083 39.098 38.000 0.026 0.000 1.409 243 I HN 0.076 nan 8.210 nan 0.000 0.523 244 D N 4.570 125.001 120.400 0.051 0.000 2.380 244 D HA 0.099 4.741 4.640 0.003 0.000 0.212 244 D C 0.480 176.809 176.300 0.049 0.000 1.021 244 D CA 0.745 54.778 54.000 0.054 0.000 0.884 244 D CB 0.880 41.725 40.800 0.074 0.000 1.001 244 D HN 0.424 nan 8.370 nan 0.000 0.506 245 K N 0.623 121.046 120.400 0.037 0.000 2.546 245 K HA 0.413 4.735 4.320 0.003 0.000 0.264 245 K C -1.837 174.756 176.600 -0.012 0.000 0.937 245 K CA -0.506 55.794 56.287 0.020 0.000 0.833 245 K CB 2.873 35.396 32.500 0.038 0.000 1.378 245 K HN -0.299 nan 8.250 nan 0.000 0.432 246 V N 2.761 122.661 119.914 -0.024 0.000 2.555 246 V HA 0.528 4.649 4.120 0.003 0.000 0.302 246 V C -0.769 175.290 176.094 -0.058 0.000 1.038 246 V CA -0.882 61.391 62.300 -0.045 0.000 0.887 246 V CB 1.756 33.556 31.823 -0.038 0.000 0.991 246 V HN 0.492 nan 8.190 nan 0.000 0.434 247 V N 2.928 122.795 119.914 -0.079 0.000 2.531 247 V HA 0.735 4.856 4.120 0.003 0.000 0.301 247 V C 0.569 176.609 176.094 -0.090 0.000 1.034 247 V CA -0.378 61.869 62.300 -0.088 0.000 0.865 247 V CB 1.946 33.702 31.823 -0.111 0.000 0.995 247 V HN 0.994 nan 8.190 nan 0.000 0.424 248 G N 5.105 113.856 108.800 -0.082 0.000 2.356 248 G HA2 0.678 4.639 3.960 0.003 0.000 0.298 248 G HA3 0.678 4.639 3.960 0.003 0.000 0.298 248 G C -0.850 173.998 174.900 -0.086 0.000 1.145 248 G CA -0.339 44.709 45.100 -0.086 0.000 0.850 248 G HN 0.417 nan 8.290 nan 0.000 0.487 249 I N 1.303 121.816 120.570 -0.096 0.000 2.608 249 I HA 0.352 4.524 4.170 0.003 0.000 0.295 249 I C 0.805 176.874 176.117 -0.079 0.000 1.049 249 I CA -0.625 60.623 61.300 -0.086 0.000 1.063 249 I CB 1.870 39.814 38.000 -0.093 0.000 1.248 249 I HN 0.621 nan 8.210 nan 0.000 0.424 250 T N 0.910 115.426 114.554 -0.062 0.000 2.899 250 T HA 0.268 4.620 4.350 0.003 0.000 0.284 250 T C 1.063 175.738 174.700 -0.041 0.000 1.004 250 T CA -0.567 61.505 62.100 -0.047 0.000 1.043 250 T CB 1.098 69.944 68.868 -0.038 0.000 1.013 250 T HN 0.458 nan 8.240 nan 0.000 0.518 251 N N 1.257 119.945 118.700 -0.021 0.000 2.094 251 N HA -0.135 4.607 4.740 0.003 0.000 0.191 251 N C 1.606 177.096 175.510 -0.033 0.000 1.023 251 N CA 1.523 54.565 53.050 -0.014 0.000 0.857 251 N CB -0.350 38.140 38.487 0.005 0.000 1.013 251 N HN 0.719 nan 8.380 nan 0.000 0.426 252 E N 1.078 121.257 120.200 -0.034 0.000 2.072 252 E HA -0.086 4.265 4.350 0.003 0.000 0.191 252 E C 1.866 178.435 176.600 -0.052 0.000 0.985 252 E CA 0.817 57.193 56.400 -0.041 0.000 0.801 252 E CB -0.141 29.539 29.700 -0.035 0.000 0.750 252 E HN 0.507 nan 8.360 nan 0.000 0.452 253 E N 0.467 120.636 120.200 -0.052 0.000 2.072 253 E HA -0.142 4.209 4.350 0.003 0.000 0.191 253 E C 2.073 178.632 176.600 -0.068 0.000 0.985 253 E CA 0.927 57.292 56.400 -0.059 0.000 0.801 253 E CB -0.171 29.493 29.700 -0.059 0.000 0.750 253 E HN 0.271 nan 8.360 nan 0.000 0.452 254 A N 1.371 124.149 122.820 -0.070 0.000 1.877 254 A HA -0.181 4.141 4.320 0.003 0.000 0.216 254 A C 2.208 179.736 177.584 -0.093 0.000 1.186 254 A CA 1.170 53.159 52.037 -0.080 0.000 0.620 254 A CB -0.624 18.332 19.000 -0.075 0.000 0.822 254 A HN 0.125 nan 8.150 nan 0.000 0.443 255 I N 0.643 121.158 120.570 -0.091 0.000 2.179 255 I HA -0.258 3.914 4.170 0.003 0.000 0.242 255 I C 2.927 178.973 176.117 -0.118 0.000 1.088 255 I CA 1.689 62.923 61.300 -0.111 0.000 1.357 255 I CB -0.294 37.648 38.000 -0.096 0.000 1.051 255 I HN 0.523 nan 8.210 nan 0.000 0.409 256 S N -0.315 115.328 115.700 -0.095 0.000 2.383 256 S HA -0.146 4.325 4.470 0.003 0.000 0.227 256 S C 1.933 176.479 174.600 -0.090 0.000 1.026 256 S CA 1.637 59.782 58.200 -0.091 0.000 0.981 256 S CB -0.881 62.276 63.200 -0.072 0.000 0.818 256 S HN 0.373 nan 8.310 nan 0.000 0.472 257 T N 2.415 116.918 114.554 -0.085 0.000 2.904 257 T HA 0.232 4.584 4.350 0.003 0.000 0.267 257 T C 2.203 176.851 174.700 -0.086 0.000 1.059 257 T CA 1.048 63.101 62.100 -0.078 0.000 1.137 257 T CB -0.663 68.162 68.868 -0.073 0.000 0.879 257 T HN 0.609 nan 8.240 nan 0.000 0.467 258 A N 1.964 124.721 122.820 -0.104 0.000 1.933 258 A HA -0.106 4.215 4.320 0.003 0.000 0.218 258 A C 2.388 179.894 177.584 -0.130 0.000 1.175 258 A CA 1.276 53.244 52.037 -0.115 0.000 0.628 258 A CB -0.457 18.457 19.000 -0.144 0.000 0.814 258 A HN 0.383 nan 8.150 nan 0.000 0.444 259 R N -0.794 119.615 120.500 -0.152 0.000 2.092 259 R HA -0.050 4.291 4.340 0.003 0.000 0.231 259 R C 2.431 178.667 176.300 -0.107 0.000 1.119 259 R CA 1.374 57.378 56.100 -0.160 0.000 0.970 259 R CB -0.247 29.952 30.300 -0.168 0.000 0.864 259 R HN 0.491 nan 8.270 nan 0.000 0.440 260 R N 0.469 120.918 120.500 -0.085 0.000 2.096 260 R HA -0.082 4.260 4.340 0.003 0.000 0.235 260 R C 2.311 178.581 176.300 -0.050 0.000 1.127 260 R CA 1.080 57.143 56.100 -0.062 0.000 0.968 260 R CB -0.385 29.883 30.300 -0.054 0.000 0.861 260 R HN 0.194 nan 8.270 nan 0.000 0.440 261 L N 0.254 121.445 121.223 -0.052 0.000 2.042 261 L HA -0.229 4.112 4.340 0.003 0.000 0.210 261 L C 2.551 179.405 176.870 -0.027 0.000 1.076 261 L CA 1.518 56.337 54.840 -0.035 0.000 0.749 261 L CB -0.277 41.762 42.059 -0.034 0.000 0.893 261 L HN 0.247 nan 8.230 nan 0.000 0.432 262 M N -1.189 118.388 119.600 -0.039 0.000 2.123 262 M HA -0.191 4.291 4.480 0.003 0.000 0.263 262 M C 2.273 178.562 176.300 -0.018 0.000 1.069 262 M CA 1.677 56.964 55.300 -0.022 0.000 1.133 262 M CB -0.387 32.194 32.600 -0.032 0.000 1.356 262 M HN 0.211 nan 8.290 nan 0.000 0.415 263 E N 0.684 120.864 120.200 -0.035 0.000 2.112 263 E HA -0.151 4.200 4.350 0.003 0.000 0.190 263 E C 1.516 178.104 176.600 -0.020 0.000 0.979 263 E CA 1.006 57.389 56.400 -0.028 0.000 0.814 263 E CB 0.251 29.925 29.700 -0.043 0.000 0.762 263 E HN 0.516 nan 8.360 nan 0.000 0.460 264 E N -0.634 119.553 120.200 -0.023 0.000 2.364 264 E HA -0.015 4.336 4.350 0.003 0.000 0.196 264 E C 1.160 177.753 176.600 -0.010 0.000 0.990 264 E CA 0.327 56.717 56.400 -0.017 0.000 0.886 264 E CB 0.513 30.200 29.700 -0.021 0.000 0.866 264 E HN 0.183 nan 8.360 nan 0.000 0.493 265 E N -0.690 119.505 120.200 -0.009 0.000 2.541 265 E HA 0.108 4.460 4.350 0.003 0.000 0.219 265 E C 0.824 177.427 176.600 0.004 0.000 0.922 265 E CA 0.470 56.869 56.400 -0.002 0.000 1.095 265 E CB 1.496 31.195 29.700 -0.003 0.000 1.112 265 E HN 0.236 nan 8.360 nan 0.000 0.516 266 G N 2.464 111.266 108.800 0.004 0.000 2.225 266 G HA2 -0.269 3.693 3.960 0.003 0.000 0.264 266 G HA3 -0.269 3.693 3.960 0.003 0.000 0.264 266 G C 0.114 175.025 174.900 0.018 0.000 1.060 266 G CA 0.316 45.423 45.100 0.012 0.000 0.833 266 G HN 0.228 nan 8.290 nan 0.000 0.498 267 I N 0.681 121.262 120.570 0.017 0.000 2.390 267 I HA 0.322 4.494 4.170 0.003 0.000 0.283 267 I C 0.880 177.017 176.117 0.033 0.000 1.016 267 I CA -0.970 60.346 61.300 0.025 0.000 1.151 267 I CB 1.288 39.300 38.000 0.021 0.000 1.293 267 I HN -0.027 nan 8.210 nan 0.000 0.458 268 L N 6.156 127.409 121.223 0.049 0.000 2.559 268 L HA 0.282 4.624 4.340 0.003 0.000 0.274 268 L C 0.480 177.398 176.870 0.080 0.000 1.205 268 L CA 0.327 55.213 54.840 0.076 0.000 0.907 268 L CB 0.310 42.418 42.059 0.083 0.000 1.153 268 L HN 0.726 nan 8.230 nan 0.000 0.490 269 A N 3.061 125.928 122.820 0.077 0.000 2.486 269 A HA 0.749 5.070 4.320 0.003 0.000 0.300 269 A C -0.085 177.531 177.584 0.054 0.000 1.048 269 A CA -0.136 51.935 52.037 0.058 0.000 0.696 269 A CB 1.433 20.435 19.000 0.004 0.000 1.278 269 A HN 0.702 nan 8.150 nan 0.000 0.405 270 G N -0.128 108.700 108.800 0.047 0.000 2.557 270 G HA2 0.469 4.430 3.960 0.003 0.000 0.292 270 G HA3 0.469 4.430 3.960 0.003 0.000 0.292 270 G C 0.802 175.566 174.900 -0.227 0.000 1.237 270 G CA -0.525 44.499 45.100 -0.126 0.000 0.978 270 G HN 0.677 nan 8.290 nan 0.000 0.498 271 I N 0.356 120.696 120.570 -0.383 0.000 2.208 271 I HA -0.230 3.941 4.170 0.003 0.000 0.245 271 I C 3.017 179.033 176.117 -0.168 0.000 1.097 271 I CA 1.907 63.058 61.300 -0.248 0.000 1.363 271 I CB -0.156 37.695 38.000 -0.248 0.000 1.051 271 I HN 0.543 nan 8.210 nan 0.000 0.413 272 S N -0.435 115.166 115.700 -0.166 0.000 2.447 272 S HA -0.101 4.371 4.470 0.003 0.000 0.233 272 S C 1.998 176.549 174.600 -0.082 0.000 1.006 272 S CA 1.226 59.368 58.200 -0.097 0.000 0.957 272 S CB -0.360 62.802 63.200 -0.064 0.000 0.773 272 S HN 0.331 nan 8.310 nan 0.000 0.507 273 S N 1.657 117.311 115.700 -0.076 0.000 2.387 273 S HA 0.105 4.577 4.470 0.003 0.000 0.226 273 S C 2.100 176.660 174.600 -0.067 0.000 1.026 273 S CA 0.961 59.129 58.200 -0.054 0.000 0.972 273 S CB -0.978 62.206 63.200 -0.027 0.000 0.814 273 S HN 0.759 nan 8.310 nan 0.000 0.477 274 G N 1.461 110.211 108.800 -0.084 0.000 2.402 274 G HA2 -0.040 3.921 3.960 0.003 0.000 0.216 274 G HA3 -0.040 3.921 3.960 0.003 0.000 0.216 274 G C 1.573 176.423 174.900 -0.084 0.000 1.162 274 G CA 0.838 45.887 45.100 -0.085 0.000 0.777 274 G HN 0.555 nan 8.290 nan 0.000 0.539 275 A N 1.269 124.035 122.820 -0.089 0.000 1.908 275 A HA 0.198 4.520 4.320 0.003 0.000 0.218 275 A C 2.817 180.342 177.584 -0.097 0.000 1.181 275 A CA 2.412 54.395 52.037 -0.091 0.000 0.627 275 A CB -0.827 18.118 19.000 -0.091 0.000 0.818 275 A HN 0.804 nan 8.150 nan 0.000 0.445 276 A N -0.803 121.959 122.820 -0.097 0.000 1.933 276 A HA 0.030 4.351 4.320 0.003 0.000 0.218 276 A C 2.211 179.734 177.584 -0.102 0.000 1.175 276 A CA 1.759 53.730 52.037 -0.110 0.000 0.628 276 A CB -0.793 18.142 19.000 -0.109 0.000 0.814 276 A HN 0.396 nan 8.150 nan 0.000 0.444 277 V N -0.311 119.554 119.914 -0.083 0.000 2.453 277 V HA -0.161 3.961 4.120 0.003 0.000 0.247 277 V C 2.993 179.039 176.094 -0.079 0.000 1.048 277 V CA 1.611 63.868 62.300 -0.073 0.000 1.049 277 V CB -1.008 30.781 31.823 -0.057 0.000 0.672 277 V HN 0.595 nan 8.190 nan 0.000 0.457 278 A N 0.118 122.888 122.820 -0.082 0.000 1.972 278 A HA -0.102 4.220 4.320 0.003 0.000 0.219 278 A C 2.406 179.932 177.584 -0.096 0.000 1.169 278 A CA 1.926 53.914 52.037 -0.082 0.000 0.635 278 A CB -0.609 18.343 19.000 -0.080 0.000 0.810 278 A HN 0.551 nan 8.150 nan 0.000 0.446 279 A N -0.095 122.660 122.820 -0.109 0.000 1.898 279 A HA 0.181 4.502 4.320 0.003 0.000 0.216 279 A C 2.488 179.981 177.584 -0.153 0.000 1.181 279 A CA 1.933 53.892 52.037 -0.131 0.000 0.620 279 A CB -0.954 17.963 19.000 -0.138 0.000 0.819 279 A HN 1.030 nan 8.150 nan 0.000 0.442 280 A N -0.204 122.536 122.820 -0.133 0.000 1.933 280 A HA -0.038 4.283 4.320 0.003 0.000 0.218 280 A C 2.156 179.664 177.584 -0.126 0.000 1.175 280 A CA 1.458 53.415 52.037 -0.133 0.000 0.628 280 A CB -0.587 18.361 19.000 -0.087 0.000 0.814 280 A HN 0.477 nan 8.150 nan 0.000 0.444 281 L N -0.746 120.418 121.223 -0.099 0.000 2.046 281 L HA -0.214 4.127 4.340 0.003 0.000 0.208 281 L C 2.613 179.425 176.870 -0.096 0.000 1.077 281 L CA 1.716 56.508 54.840 -0.081 0.000 0.747 281 L CB -0.462 41.558 42.059 -0.066 0.000 0.896 281 L HN 0.370 nan 8.230 nan 0.000 0.432 282 K N 0.168 120.499 120.400 -0.116 0.000 2.026 282 K HA -0.148 4.174 4.320 0.003 0.000 0.208 282 K C 2.087 178.584 176.600 -0.172 0.000 1.048 282 K CA 1.194 57.408 56.287 -0.122 0.000 0.929 282 K CB -0.234 32.194 32.500 -0.121 0.000 0.713 282 K HN 0.260 nan 8.250 nan 0.000 0.439 283 L N 1.066 122.119 121.223 -0.283 0.000 2.131 283 L HA -0.193 4.149 4.340 0.003 0.000 0.210 283 L C 2.200 178.876 176.870 -0.323 0.000 1.092 283 L CA 1.152 55.674 54.840 -0.530 0.000 0.759 283 L CB -0.364 41.133 42.059 -0.937 0.000 0.903 283 L HN 0.248 nan 8.230 nan 0.000 0.435 284 Q N -0.128 119.578 119.800 -0.157 0.000 2.488 284 Q HA -0.142 4.200 4.340 0.003 0.000 0.211 284 Q C 1.526 177.531 176.000 0.009 0.000 0.967 284 Q CA 0.572 56.362 55.803 -0.021 0.000 0.926 284 Q CB 0.096 28.826 28.738 -0.014 0.000 0.992 284 Q HN 0.569 nan 8.270 nan 0.000 0.506 285 E N 0.689 120.878 120.200 -0.019 0.000 2.358 285 E HA -0.075 4.277 4.350 0.003 0.000 0.195 285 E C 0.129 176.752 176.600 0.037 0.000 1.010 285 E CA 0.098 56.499 56.400 0.001 0.000 0.856 285 E CB 0.272 29.961 29.700 -0.019 0.000 0.795 285 E HN 0.151 nan 8.360 nan 0.000 0.504 286 D N 0.960 121.408 120.400 0.080 0.000 2.232 286 D HA -0.030 4.611 4.640 0.003 0.000 0.242 286 D C 0.840 177.250 176.300 0.183 0.000 1.093 286 D CA -0.190 53.901 54.000 0.152 0.000 0.845 286 D CB 1.131 42.083 40.800 0.253 0.000 1.124 286 D HN 0.104 nan 8.370 nan 0.000 0.467 287 E N 1.519 121.781 120.200 0.104 0.000 2.267 287 E HA -0.221 4.131 4.350 0.003 0.000 0.197 287 E C 1.226 177.852 176.600 0.044 0.000 0.998 287 E CA 1.162 57.603 56.400 0.068 0.000 0.830 287 E CB -0.163 29.557 29.700 0.034 0.000 0.751 287 E HN 0.354 nan 8.360 nan 0.000 0.491 288 S N -0.150 115.563 115.700 0.023 0.000 2.515 288 S HA -0.051 4.421 4.470 0.003 0.000 0.231 288 S C 1.259 175.696 174.600 -0.271 0.000 0.987 288 S CA 0.314 58.432 58.200 -0.136 0.000 0.936 288 S CB -0.375 62.691 63.200 -0.222 0.000 0.766 288 S HN 0.319 nan 8.310 nan 0.000 0.528 289 F N 1.657 121.608 119.950 0.001 0.000 2.695 289 F HA 0.285 4.814 4.527 0.002 0.000 0.303 289 F C 2.295 178.096 175.800 0.001 0.000 1.091 289 F CA -0.079 57.922 58.000 0.002 0.000 1.300 289 F CB -0.448 38.552 39.000 -0.001 0.000 1.071 289 F HN 0.095 nan 8.300 nan 0.000 0.578 290 T N 0.098 114.730 114.554 0.130 0.000 2.665 290 T HA -0.268 4.084 4.350 0.003 0.000 0.268 290 T C 1.181 175.916 174.700 0.057 0.000 1.035 290 T CA 1.879 64.028 62.100 0.081 0.000 1.151 290 T CB -0.379 68.517 68.868 0.046 0.000 0.862 290 T HN 0.236 nan 8.240 nan 0.000 0.438 291 N N 0.516 119.238 118.700 0.035 0.000 2.328 291 N HA 0.198 4.940 4.740 0.003 0.000 0.247 291 N C -0.497 175.029 175.510 0.026 0.000 1.165 291 N CA -0.077 52.987 53.050 0.024 0.000 0.873 291 N CB 0.664 39.155 38.487 0.007 0.000 1.125 291 N HN 0.266 nan 8.380 nan 0.000 0.513 292 K N 0.526 120.959 120.400 0.054 0.000 2.110 292 K HA 0.307 4.629 4.320 0.003 0.000 0.263 292 K C -0.594 176.050 176.600 0.074 0.000 0.975 292 K CA -0.768 55.557 56.287 0.063 0.000 0.895 292 K CB 0.970 33.526 32.500 0.093 0.000 1.060 292 K HN 0.070 nan 8.250 nan 0.000 0.448 293 N N 2.825 121.561 118.700 0.059 0.000 2.422 293 N HA 0.226 4.968 4.740 0.003 0.000 0.264 293 N C -0.552 175.007 175.510 0.081 0.000 1.063 293 N CA -0.011 53.072 53.050 0.054 0.000 0.959 293 N CB 0.721 39.225 38.487 0.028 0.000 1.087 293 N HN 0.373 nan 8.380 nan 0.000 0.483 294 I N 2.103 122.719 120.570 0.078 0.000 2.339 294 I HA 0.253 4.424 4.170 0.003 0.000 0.290 294 I C -0.130 176.037 176.117 0.082 0.000 0.994 294 I CA -0.937 60.415 61.300 0.087 0.000 1.191 294 I CB 1.563 39.598 38.000 0.059 0.000 1.343 294 I HN -0.041 nan 8.210 nan 0.000 0.458 295 V N 7.504 127.497 119.914 0.131 0.000 2.394 295 V HA 0.400 4.521 4.120 0.003 0.000 0.282 295 V C 0.046 176.216 176.094 0.126 0.000 1.031 295 V CA -0.538 61.856 62.300 0.156 0.000 0.881 295 V CB 1.923 33.889 31.823 0.239 0.000 0.982 295 V HN 0.412 nan 8.190 nan 0.000 0.451 296 V N 5.615 125.567 119.914 0.063 0.000 2.604 296 V HA 0.501 4.623 4.120 0.003 0.000 0.305 296 V C -0.220 175.886 176.094 0.019 0.000 1.043 296 V CA -0.734 61.555 62.300 -0.019 0.000 0.888 296 V CB 2.165 33.962 31.823 -0.045 0.000 0.995 296 V HN 0.568 nan 8.190 nan 0.000 0.429 297 I N 5.056 125.614 120.570 -0.019 0.000 2.395 297 I HA 0.321 4.493 4.170 0.003 0.000 0.289 297 I C -0.130 175.985 176.117 -0.002 0.000 1.023 297 I CA -0.077 61.238 61.300 0.026 0.000 1.350 297 I CB 1.209 39.222 38.000 0.022 0.000 1.409 297 I HN 0.408 nan 8.210 nan 0.000 0.507 298 L N 8.668 129.905 121.223 0.023 0.000 2.313 298 L HA 0.271 4.612 4.340 0.003 0.000 0.273 298 L C -1.589 175.306 176.870 0.041 0.000 1.028 298 L CA -1.411 53.441 54.840 0.020 0.000 0.871 298 L CB 1.268 43.343 42.059 0.028 0.000 1.242 298 L HN 0.300 nan 8.230 nan 0.000 0.434 299 P HA -0.108 nan 4.420 nan 0.000 0.217 299 P C 0.278 177.638 177.300 0.099 0.000 1.150 299 P CA 0.891 64.027 63.100 0.060 0.000 0.832 299 P CB 0.338 32.064 31.700 0.044 0.000 0.787 300 S N -3.862 111.914 115.700 0.127 0.000 2.656 300 S HA 0.515 4.986 4.470 0.003 0.000 0.273 300 S C -0.748 173.978 174.600 0.210 0.000 1.168 300 S CA -0.792 57.523 58.200 0.191 0.000 0.817 300 S CB 1.226 64.598 63.200 0.287 0.000 1.146 300 S HN -0.061 nan 8.310 nan 0.000 0.475 301 S N -0.517 115.318 115.700 0.226 0.000 2.554 301 S HA 0.552 5.024 4.470 0.003 0.000 0.278 301 S C 1.454 176.237 174.600 0.305 0.000 1.242 301 S CA -0.080 58.238 58.200 0.196 0.000 1.051 301 S CB 0.460 63.727 63.200 0.112 0.000 0.986 301 S HN 1.322 nan 8.310 nan 0.000 0.502 302 G N 2.394 111.372 108.800 0.296 0.000 2.479 302 G HA2 -0.186 3.776 3.960 0.003 0.000 0.220 302 G HA3 -0.186 3.776 3.960 0.003 0.000 0.220 302 G C 1.075 176.245 174.900 0.450 0.000 1.115 302 G CA 0.867 46.247 45.100 0.466 0.000 0.757 302 G HN 0.883 nan 8.290 nan 0.000 0.560 303 E N 0.249 120.562 120.200 0.188 0.000 2.265 303 E HA -0.139 4.213 4.350 0.003 0.000 0.196 303 E C 2.334 178.868 176.600 -0.109 0.000 0.996 303 E CA 0.532 56.925 56.400 -0.011 0.000 0.832 303 E CB -0.098 29.560 29.700 -0.071 0.000 0.756 303 E HN 0.491 nan 8.360 nan 0.000 0.491 304 R N -0.708 119.698 120.500 -0.155 0.000 2.299 304 R HA -0.059 4.283 4.340 0.003 0.000 0.197 304 R C 0.165 176.084 176.300 -0.636 0.000 0.971 304 R CA 0.588 56.429 56.100 -0.431 0.000 1.030 304 R CB 0.204 30.166 30.300 -0.564 0.000 0.932 304 R HN 0.205 nan 8.270 nan 0.000 0.477 305 Y N -0.661 119.680 120.300 0.068 0.000 2.713 305 Y HA 0.226 4.777 4.550 0.002 0.000 0.269 305 Y C 0.829 176.790 175.900 0.101 0.000 1.106 305 Y CA -0.490 57.678 58.100 0.113 0.000 1.174 305 Y CB 0.390 38.961 38.460 0.186 0.000 1.186 305 Y HN -0.062 nan 8.280 nan 0.000 0.555 306 L N -0.617 120.555 121.223 -0.085 0.000 2.349 306 L HA -0.206 4.136 4.340 0.003 0.000 0.220 306 L C 1.495 178.298 176.870 -0.111 0.000 1.130 306 L CA 1.389 55.982 54.840 -0.412 0.000 0.791 306 L CB -0.089 41.704 42.059 -0.442 0.000 0.918 306 L HN 0.240 nan 8.230 nan 0.000 0.444 307 S N -1.750 113.962 115.700 0.020 0.000 2.556 307 S HA 0.033 4.504 4.470 0.003 0.000 0.216 307 S C 0.862 175.531 174.600 0.115 0.000 0.970 307 S CA 0.229 58.462 58.200 0.054 0.000 0.912 307 S CB -0.082 63.135 63.200 0.029 0.000 0.790 307 S HN 0.565 nan 8.310 nan 0.000 0.504 308 T N -1.013 113.658 114.554 0.195 0.000 2.893 308 T HA 0.715 5.066 4.350 0.003 0.000 0.279 308 T C 1.450 176.250 174.700 0.167 0.000 0.991 308 T CA -0.189 62.017 62.100 0.176 0.000 0.950 308 T CB 1.035 70.024 68.868 0.201 0.000 1.223 308 T HN -0.044 nan 8.240 nan 0.000 0.585 309 A N -0.188 122.689 122.820 0.095 0.000 2.070 309 A HA 0.052 4.373 4.320 0.003 0.000 0.220 309 A C 2.253 179.849 177.584 0.020 0.000 1.159 309 A CA 0.972 53.040 52.037 0.052 0.000 0.656 309 A CB -1.198 17.811 19.000 0.016 0.000 0.800 309 A HN 0.846 nan 8.150 nan 0.000 0.453 310 L N -1.820 119.415 121.223 0.020 0.000 2.043 310 L HA -0.205 4.137 4.340 0.003 0.000 0.212 310 L C 1.668 178.336 176.870 -0.336 0.000 1.075 310 L CA 1.851 56.594 54.840 -0.162 0.000 0.752 310 L CB -0.251 41.712 42.059 -0.159 0.000 0.891 310 L HN 0.512 nan 8.230 nan 0.000 0.432 311 F N -0.552 119.396 119.950 -0.004 0.000 2.695 311 F HA 0.298 4.827 4.527 0.002 0.000 0.303 311 F C 1.270 177.050 175.800 -0.033 0.000 1.091 311 F CA -0.210 57.775 58.000 -0.024 0.000 1.300 311 F CB -0.345 38.656 39.000 0.001 0.000 1.071 311 F HN -0.071 nan 8.300 nan 0.000 0.578 312 A N 0.236 123.122 122.820 0.110 0.000 2.511 312 A HA 0.193 4.515 4.320 0.003 0.000 0.242 312 A C 0.577 178.171 177.584 0.018 0.000 1.069 312 A CA -0.019 52.061 52.037 0.072 0.000 0.763 312 A CB -0.267 18.765 19.000 0.053 0.000 1.001 312 A HN 0.452 nan 8.150 nan 0.000 0.498 313 D N 0.840 121.259 120.400 0.033 0.000 2.705 313 D HA -0.144 4.497 4.640 0.003 0.000 0.240 313 D C 0.508 176.763 176.300 -0.074 0.000 1.137 313 D CA 0.959 54.963 54.000 0.007 0.000 0.677 313 D CB -1.168 39.634 40.800 0.002 0.000 1.049 313 D HN 0.584 nan 8.370 nan 0.000 0.427 314 L N -1.284 119.825 121.223 -0.190 0.000 2.354 314 L HA 0.087 4.429 4.340 0.003 0.000 0.212 314 L C 1.091 177.646 176.870 -0.524 0.000 1.091 314 L CA 0.729 55.310 54.840 -0.431 0.000 0.828 314 L CB 0.098 41.751 42.059 -0.676 0.000 0.973 314 L HN -0.011 nan 8.230 nan 0.000 0.461 315 F N 0.000 119.969 119.950 0.031 0.000 2.286 315 F HA 0.000 4.529 4.527 0.003 0.000 0.279 315 F CA 0.000 58.014 58.000 0.023 0.000 1.383 315 F CB 0.000 39.014 39.000 0.023 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574