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 1ct9_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASIFGVFDIK TDAVELRKKA LELSRLMRHR GPDWSGIYAS DNAILAHERL DATA SEQUENCE SIVDVNAGAQ PLYNQQKTHV LAVNGEIYNH QALRAEYGDR YQFQTGSDCE DATA SEQUENCE VILALYQEKG PEFLDDLQGM FAFALYDSEK DAYLIGRDHL GIIPLYMGYD DATA SEQUENCE EHGQLYVASE MKALVPVCRT IKEFPAGSYL WSQDGEIRSY YHRDWFDYDA DATA SEQUENCE VKDNVTDKNE LRQALEDSVK SHLMSDVPYG VLLSGGLDSS IISAITKKYA DATA SEQUENCE XXXXXXXXXX XXXWPQLHSF AVGLPGSPDL KAAQEVANHL GTVHHEIHFT DATA SEQUENCE VQEGLDAIRD VIYHIETYDV TTIRASTPMY LMSRKIKAMG IKMVLSGEGS DATA SEQUENCE DEVFGGYLYF HKAPNAKELH EETVRKLLAL HMYDCARANK AMSAWGVEAR DATA SEQUENCE VPFLDKKFLD VAMRINPQDK MCXXXKMEKH ILRECFEAYL PASVAWRQXX DATA SEQUENCE XXXDGVGYSW IDTLKEVAAQ QVSDQQLETA RFRFPYNTPT SKEAYLYREI DATA SEQUENCE FEELFPLPSA AECVPG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.491 177.584 -0.154 0.000 1.274 1 A CA 0.000 51.972 52.037 -0.107 0.000 0.836 1 A CB 0.000 18.911 19.000 -0.149 0.000 0.831 2 S N -0.161 115.371 115.700 -0.281 0.000 2.513 2 S HA 0.810 5.278 4.470 -0.003 0.000 0.299 2 S C -0.357 174.112 174.600 -0.218 0.000 1.087 2 S CA -0.187 57.900 58.200 -0.188 0.000 1.012 2 S CB 1.117 64.219 63.200 -0.164 0.000 1.044 2 S HN 1.978 nan 8.310 nan 0.000 0.485 3 I N 0.082 120.622 120.570 -0.051 0.000 2.474 3 I HA 0.836 5.004 4.170 -0.003 0.000 0.294 3 I C -1.696 174.496 176.117 0.125 0.000 1.005 3 I CA -1.093 60.229 61.300 0.037 0.000 1.113 3 I CB 1.741 39.792 38.000 0.086 0.000 1.289 3 I HN 0.702 nan 8.210 nan 0.000 0.436 4 F N 4.928 124.875 119.950 -0.005 0.000 2.579 4 F HA 0.820 5.345 4.527 -0.003 0.000 0.325 4 F C -0.305 175.478 175.800 -0.028 0.000 1.162 4 F CA -0.288 57.708 58.000 -0.007 0.000 0.946 4 F CB 1.646 40.635 39.000 -0.019 0.000 1.211 4 F HN 0.720 nan 8.300 nan 0.000 0.447 5 G N 4.109 112.636 108.800 -0.455 0.000 2.482 5 G HA2 0.643 4.601 3.960 -0.003 0.000 0.317 5 G HA3 0.643 4.601 3.960 -0.003 0.000 0.317 5 G C -2.171 172.260 174.900 -0.781 0.000 1.241 5 G CA -0.902 43.915 45.100 -0.471 0.000 0.967 5 G HN 0.541 nan 8.290 nan 0.000 0.482 6 V N 1.325 120.643 119.914 -0.994 0.000 2.577 6 V HA 0.676 4.794 4.120 -0.003 0.000 0.303 6 V C -1.027 174.329 176.094 -1.229 0.000 1.042 6 V CA -0.499 61.222 62.300 -0.966 0.000 0.872 6 V CB 0.993 32.442 31.823 -0.623 0.000 0.998 6 V HN 0.644 nan 8.190 nan 0.000 0.423 7 F N 0.936 120.574 119.950 -0.519 0.000 2.675 7 F HA 0.561 5.086 4.527 -0.003 0.000 0.324 7 F C 0.390 176.048 175.800 -0.237 0.000 1.106 7 F CA -0.971 56.775 58.000 -0.423 0.000 0.970 7 F CB 1.259 39.801 39.000 -0.764 0.000 1.385 7 F HN 0.481 nan 8.300 nan 0.000 0.489 8 D N 1.402 121.912 120.400 0.183 0.000 2.697 8 D HA -0.194 4.444 4.640 -0.003 0.000 0.238 8 D C -0.466 175.872 176.300 0.063 0.000 1.152 8 D CA 0.663 54.760 54.000 0.162 0.000 0.666 8 D CB -0.938 39.990 40.800 0.212 0.000 1.037 8 D HN 0.305 nan 8.370 nan 0.000 0.423 9 I N 0.298 120.871 120.570 0.006 0.000 2.517 9 I HA -0.034 4.134 4.170 -0.003 0.000 0.285 9 I C 1.626 177.746 176.117 0.004 0.000 1.106 9 I CA 0.561 61.843 61.300 -0.030 0.000 1.402 9 I CB 0.671 38.620 38.000 -0.084 0.000 1.399 9 I HN -0.089 nan 8.210 nan 0.000 0.535 10 K N 3.236 123.640 120.400 0.007 0.000 2.438 10 K HA 0.126 4.444 4.320 -0.003 0.000 0.206 10 K C 0.360 176.923 176.600 -0.061 0.000 1.081 10 K CA -0.012 56.272 56.287 -0.006 0.000 1.053 10 K CB 0.764 33.280 32.500 0.026 0.000 0.908 10 K HN 0.770 nan 8.250 nan 0.000 0.556 11 T N -2.140 112.370 114.554 -0.073 0.000 2.819 11 T HA 0.203 4.551 4.350 -0.003 0.000 0.271 11 T C -0.414 174.249 174.700 -0.063 0.000 0.986 11 T CA -0.871 61.162 62.100 -0.112 0.000 0.989 11 T CB 0.919 69.688 68.868 -0.166 0.000 1.396 11 T HN -0.128 nan 8.240 nan 0.000 0.597 12 D N 0.233 120.599 120.400 -0.056 0.000 2.346 12 D HA 0.411 5.049 4.640 -0.003 0.000 0.267 12 D C 1.320 177.601 176.300 -0.030 0.000 1.320 12 D CA 0.171 54.149 54.000 -0.036 0.000 0.951 12 D CB 0.288 41.071 40.800 -0.028 0.000 1.079 12 D HN 0.714 nan 8.370 nan 0.000 0.509 13 A N 3.255 126.051 122.820 -0.040 0.000 2.024 13 A HA -0.143 4.175 4.320 -0.003 0.000 0.220 13 A C 2.114 179.667 177.584 -0.050 0.000 1.164 13 A CA 1.059 53.064 52.037 -0.054 0.000 0.643 13 A CB -0.243 18.719 19.000 -0.063 0.000 0.806 13 A HN 0.518 nan 8.150 nan 0.000 0.451 14 V N -0.496 119.394 119.914 -0.039 0.000 2.871 14 V HA -0.084 4.034 4.120 -0.003 0.000 0.256 14 V C 2.480 178.558 176.094 -0.028 0.000 1.082 14 V CA 1.831 64.109 62.300 -0.037 0.000 1.105 14 V CB -0.221 31.584 31.823 -0.030 0.000 0.713 14 V HN 0.509 nan 8.190 nan 0.000 0.473 15 E N 0.291 120.481 120.200 -0.018 0.000 2.076 15 E HA -0.056 4.292 4.350 -0.003 0.000 0.190 15 E C 2.132 178.735 176.600 0.006 0.000 0.979 15 E CA 1.036 57.433 56.400 -0.004 0.000 0.807 15 E CB -0.237 29.467 29.700 0.006 0.000 0.761 15 E HN 0.428 nan 8.360 nan 0.000 0.454 16 L N 0.265 121.493 121.223 0.008 0.000 2.046 16 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 16 L C 2.753 179.627 176.870 0.005 0.000 1.077 16 L CA 1.461 56.318 54.840 0.028 0.000 0.747 16 L CB -0.463 41.601 42.059 0.007 0.000 0.896 16 L HN 0.167 nan 8.230 nan 0.000 0.432 17 R N 1.072 121.554 120.500 -0.030 0.000 2.094 17 R HA -0.271 4.067 4.340 -0.003 0.000 0.239 17 R C 2.380 178.649 176.300 -0.053 0.000 1.137 17 R CA 2.305 58.376 56.100 -0.049 0.000 0.943 17 R CB -0.247 30.013 30.300 -0.067 0.000 0.850 17 R HN 0.230 nan 8.270 nan 0.000 0.433 18 K N 0.340 120.713 120.400 -0.045 0.000 2.097 18 K HA -0.226 4.092 4.320 -0.003 0.000 0.206 18 K C 2.058 178.622 176.600 -0.061 0.000 1.049 18 K CA 1.869 58.125 56.287 -0.051 0.000 0.933 18 K CB -0.054 32.424 32.500 -0.036 0.000 0.717 18 K HN 0.009 nan 8.250 nan 0.000 0.442 19 K N 0.671 121.048 120.400 -0.037 0.000 2.025 19 K HA -0.019 4.299 4.320 -0.003 0.000 0.207 19 K C 1.911 178.439 176.600 -0.120 0.000 1.049 19 K CA 1.441 57.705 56.287 -0.039 0.000 0.933 19 K CB -0.476 32.045 32.500 0.036 0.000 0.714 19 K HN 0.267 nan 8.250 nan 0.000 0.438 20 A N 0.911 123.671 122.820 -0.101 0.000 1.958 20 A HA -0.199 4.119 4.320 -0.003 0.000 0.221 20 A C 2.159 179.490 177.584 -0.423 0.000 1.178 20 A CA 1.830 53.708 52.037 -0.266 0.000 0.642 20 A CB -0.842 18.143 19.000 -0.025 0.000 0.816 20 A HN 0.338 nan 8.150 nan 0.000 0.453 21 L N -1.271 119.811 121.223 -0.234 0.000 1.994 21 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 21 L C 2.710 179.440 176.870 -0.233 0.000 1.071 21 L CA 1.939 56.655 54.840 -0.206 0.000 0.745 21 L CB -0.663 41.316 42.059 -0.134 0.000 0.892 21 L HN 0.507 nan 8.230 nan 0.000 0.431 22 E N 0.186 120.263 120.200 -0.205 0.000 2.058 22 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 22 E C 2.347 178.808 176.600 -0.231 0.000 0.997 22 E CA 1.204 57.499 56.400 -0.174 0.000 0.801 22 E CB -0.047 29.575 29.700 -0.131 0.000 0.746 22 E HN 0.412 nan 8.360 nan 0.000 0.450 23 L N -0.022 120.981 121.223 -0.366 0.000 1.994 23 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 23 L C 2.720 179.301 176.870 -0.482 0.000 1.071 23 L CA 1.018 55.586 54.840 -0.453 0.000 0.745 23 L CB -0.596 41.148 42.059 -0.524 0.000 0.892 23 L HN 0.108 nan 8.230 nan 0.000 0.431 24 S N -0.077 115.207 115.700 -0.694 0.000 2.383 24 S HA -0.257 4.211 4.470 -0.003 0.000 0.229 24 S C 2.192 176.657 174.600 -0.225 0.000 1.030 24 S CA 1.551 59.522 58.200 -0.382 0.000 1.002 24 S CB -0.283 62.732 63.200 -0.309 0.000 0.829 24 S HN 0.338 nan 8.310 nan 0.000 0.467 25 R N 0.361 120.734 120.500 -0.211 0.000 2.152 25 R HA 0.007 4.345 4.340 -0.003 0.000 0.232 25 R C 2.025 178.262 176.300 -0.106 0.000 1.117 25 R CA 1.213 57.226 56.100 -0.145 0.000 0.981 25 R CB -0.345 29.881 30.300 -0.124 0.000 0.870 25 R HN 0.453 nan 8.270 nan 0.000 0.451 26 L N 0.006 121.173 121.223 -0.093 0.000 2.275 26 L HA -0.088 4.250 4.340 -0.003 0.000 0.215 26 L C 1.852 178.700 176.870 -0.036 0.000 1.119 26 L CA 1.004 55.838 54.840 -0.010 0.000 0.790 26 L CB -0.061 42.003 42.059 0.009 0.000 0.919 26 L HN 0.290 nan 8.230 nan 0.000 0.443 27 M N -1.482 118.003 119.600 -0.191 0.000 2.419 27 M HA 0.069 4.547 4.480 -0.003 0.000 0.252 27 M C 1.767 177.660 176.300 -0.679 0.000 1.143 27 M CA 0.068 55.101 55.300 -0.444 0.000 0.985 27 M CB 0.229 32.706 32.600 -0.205 0.000 1.489 27 M HN 0.061 nan 8.290 nan 0.000 0.484 28 R N 0.938 121.182 120.500 -0.426 0.000 2.127 28 R HA -0.180 4.158 4.340 -0.003 0.000 0.238 28 R C 2.206 178.355 176.300 -0.250 0.000 1.134 28 R CA 1.847 57.788 56.100 -0.265 0.000 0.975 28 R CB -0.289 29.936 30.300 -0.125 0.000 0.865 28 R HN 0.578 nan 8.270 nan 0.000 0.447 29 H N -0.894 118.166 119.070 -0.016 0.000 2.457 29 H HA -0.110 4.444 4.556 -0.004 0.000 0.297 29 H C 1.389 176.696 175.328 -0.035 0.000 1.092 29 H CA 1.117 57.141 56.048 -0.039 0.000 1.309 29 H CB -0.299 29.417 29.762 -0.075 0.000 1.382 29 H HN 0.274 nan 8.280 nan 0.000 0.535 30 R N 0.740 121.100 120.500 -0.232 0.000 2.193 30 R HA 0.087 4.425 4.340 -0.003 0.000 0.213 30 R C 0.859 177.123 176.300 -0.060 0.000 1.055 30 R CA 0.782 56.834 56.100 -0.080 0.000 0.995 30 R CB 0.518 30.745 30.300 -0.123 0.000 0.893 30 R HN 0.364 nan 8.270 nan 0.000 0.459 31 G N 1.082 109.832 108.800 -0.084 0.000 4.184 31 G HA2 0.147 4.105 3.960 -0.003 0.000 0.282 31 G HA3 0.147 4.105 3.960 -0.003 0.000 0.282 31 G C -2.330 172.574 174.900 0.007 0.000 1.223 31 G CA -0.715 44.368 45.100 -0.029 0.000 0.773 31 G HN -0.111 nan 8.290 nan 0.000 0.519 32 P HA -0.051 nan 4.420 nan 0.000 0.222 32 P C 0.784 178.149 177.300 0.109 0.000 1.147 32 P CA 0.779 63.915 63.100 0.060 0.000 0.790 32 P CB 0.704 32.449 31.700 0.074 0.000 0.780 33 D N -1.509 118.976 120.400 0.142 0.000 2.078 33 D HA -0.094 4.544 4.640 -0.003 0.000 0.193 33 D C 0.670 177.202 176.300 0.387 0.000 0.990 33 D CA 1.177 55.304 54.000 0.212 0.000 0.827 33 D CB -0.111 40.795 40.800 0.176 0.000 0.975 33 D HN 0.276 nan 8.370 nan 0.000 0.451 34 W N -0.657 120.675 121.300 0.052 0.000 3.146 34 W HA 0.301 4.960 4.660 -0.003 0.000 0.319 34 W C -1.370 175.194 176.519 0.076 0.000 1.258 34 W CA -0.510 56.870 57.345 0.058 0.000 1.189 34 W CB 1.542 31.039 29.460 0.062 0.000 1.412 34 W HN -0.400 nan 8.180 nan 0.000 0.567 35 S N 1.013 116.435 115.700 -0.463 0.000 2.454 35 S HA 0.753 5.221 4.470 -0.003 0.000 0.306 35 S C -0.037 174.451 174.600 -0.186 0.000 1.100 35 S CA -0.374 57.649 58.200 -0.295 0.000 1.087 35 S CB 1.599 64.555 63.200 -0.406 0.000 1.019 35 S HN 0.553 nan 8.310 nan 0.000 0.480 36 G N 1.420 110.252 108.800 0.053 0.000 2.563 36 G HA2 0.810 4.768 3.960 -0.003 0.000 0.302 36 G HA3 0.810 4.768 3.960 -0.003 0.000 0.302 36 G C -1.529 173.448 174.900 0.128 0.000 1.301 36 G CA -0.544 44.636 45.100 0.134 0.000 0.965 36 G HN 0.714 nan 8.290 nan 0.000 0.480 37 I N 0.368 121.026 120.570 0.148 0.000 2.743 37 I HA 0.563 4.731 4.170 -0.003 0.000 0.292 37 I C -2.187 174.070 176.117 0.234 0.000 1.343 37 I CA -1.086 60.304 61.300 0.150 0.000 1.038 37 I CB 2.241 40.278 38.000 0.062 0.000 1.311 37 I HN 0.624 nan 8.210 nan 0.000 0.426 38 Y N 7.357 127.718 120.300 0.101 0.000 2.409 38 Y HA 0.879 5.427 4.550 -0.003 0.000 0.343 38 Y C -1.188 174.748 175.900 0.060 0.000 0.973 38 Y CA -0.533 57.649 58.100 0.137 0.000 1.064 38 Y CB 1.910 40.461 38.460 0.152 0.000 1.207 38 Y HN 0.677 nan 8.280 nan 0.000 0.452 39 A N 4.364 126.708 122.820 -0.793 0.000 2.456 39 A HA 0.618 4.936 4.320 -0.003 0.000 0.288 39 A C -1.100 176.067 177.584 -0.695 0.000 1.042 39 A CA -0.052 51.610 52.037 -0.625 0.000 0.738 39 A CB 0.848 19.688 19.000 -0.267 0.000 1.266 39 A HN 1.059 nan 8.150 nan 0.000 0.407 40 S N 0.677 116.020 115.700 -0.595 0.000 2.795 40 S HA 0.593 5.061 4.470 -0.003 0.000 0.308 40 S C -0.070 174.444 174.600 -0.144 0.000 1.098 40 S CA -0.117 57.923 58.200 -0.266 0.000 0.934 40 S CB 1.118 64.314 63.200 -0.006 0.000 1.300 40 S HN 0.414 nan 8.310 nan 0.000 0.566 41 D N 0.764 121.140 120.400 -0.040 0.000 2.249 41 D HA 0.078 4.716 4.640 -0.003 0.000 0.205 41 D C 0.527 176.804 176.300 -0.039 0.000 0.962 41 D CA 1.102 55.084 54.000 -0.030 0.000 0.860 41 D CB -0.360 40.446 40.800 0.010 0.000 0.955 41 D HN 0.694 nan 8.370 nan 0.000 0.505 42 N N -0.318 118.361 118.700 -0.034 0.000 2.200 42 N HA 0.400 5.138 4.740 -0.003 0.000 0.224 42 N C -0.418 174.915 175.510 -0.294 0.000 1.179 42 N CA -0.220 52.787 53.050 -0.071 0.000 0.877 42 N CB 1.513 40.045 38.487 0.076 0.000 1.072 42 N HN -0.030 nan 8.380 nan 0.000 0.519 43 A N 0.310 122.906 122.820 -0.373 0.000 2.582 43 A HA 0.651 4.969 4.320 -0.003 0.000 0.297 43 A C -1.875 175.493 177.584 -0.361 0.000 1.059 43 A CA -0.659 51.046 52.037 -0.553 0.000 0.705 43 A CB 0.815 19.181 19.000 -1.057 0.000 1.279 43 A HN 0.126 nan 8.150 nan 0.000 0.404 44 I N 1.874 122.174 120.570 -0.449 0.000 2.499 44 I HA 0.462 4.630 4.170 -0.003 0.000 0.288 44 I C -1.008 175.005 176.117 -0.173 0.000 1.048 44 I CA -0.346 60.812 61.300 -0.237 0.000 1.062 44 I CB 1.935 39.824 38.000 -0.186 0.000 1.238 44 I HN 0.528 nan 8.210 nan 0.000 0.426 45 L N 5.974 127.256 121.223 0.098 0.000 2.343 45 L HA 0.760 5.098 4.340 -0.003 0.000 0.278 45 L C -0.314 176.657 176.870 0.168 0.000 0.996 45 L CA -0.493 54.416 54.840 0.116 0.000 0.831 45 L CB 1.798 43.950 42.059 0.155 0.000 1.232 45 L HN 0.688 nan 8.230 nan 0.000 0.413 46 A N 3.101 126.036 122.820 0.192 0.000 2.342 46 A HA 0.639 4.957 4.320 -0.003 0.000 0.323 46 A C -1.359 176.343 177.584 0.197 0.000 1.125 46 A CA -0.436 51.704 52.037 0.172 0.000 0.785 46 A CB 1.107 20.159 19.000 0.086 0.000 1.221 46 A HN 0.760 nan 8.150 nan 0.000 0.463 47 H N 1.729 120.833 119.070 0.057 0.000 2.637 47 H HA 0.431 4.985 4.556 -0.003 0.000 0.363 47 H C -1.284 174.055 175.328 0.019 0.000 1.131 47 H CA -0.390 55.688 56.048 0.050 0.000 1.183 47 H CB 1.747 31.545 29.762 0.060 0.000 1.637 47 H HN 0.655 nan 8.280 nan 0.000 0.531 48 E N 3.645 123.649 120.200 -0.328 0.000 2.155 48 E HA 0.222 4.570 4.350 -0.003 0.000 0.264 48 E C -0.368 176.137 176.600 -0.158 0.000 0.886 48 E CA -0.633 55.671 56.400 -0.161 0.000 0.752 48 E CB 2.311 31.907 29.700 -0.174 0.000 1.133 48 E HN 0.472 nan 8.360 nan 0.000 0.414 49 R N 2.658 123.236 120.500 0.131 0.000 2.349 49 R HA 0.411 4.749 4.340 -0.003 0.000 0.299 49 R C -0.819 175.564 176.300 0.139 0.000 1.027 49 R CA -0.788 55.444 56.100 0.221 0.000 0.958 49 R CB 0.701 31.200 30.300 0.331 0.000 1.047 49 R HN 0.222 nan 8.270 nan 0.000 0.468 50 L N 3.278 124.575 121.223 0.123 0.000 2.388 50 L HA 0.336 4.674 4.340 -0.003 0.000 0.267 50 L C -1.218 175.711 176.870 0.099 0.000 0.995 50 L CA -0.052 54.845 54.840 0.094 0.000 0.864 50 L CB 1.750 43.849 42.059 0.067 0.000 1.216 50 L HN 0.508 nan 8.230 nan 0.000 0.430 51 S N 6.113 121.869 115.700 0.093 0.000 2.439 51 S HA 0.472 4.940 4.470 -0.003 0.000 0.282 51 S C 0.899 175.535 174.600 0.060 0.000 1.170 51 S CA -0.706 57.537 58.200 0.073 0.000 1.054 51 S CB 1.084 64.322 63.200 0.062 0.000 0.956 51 S HN 0.544 nan 8.310 nan 0.000 0.490 52 I N 1.495 122.095 120.570 0.051 0.000 3.812 52 I HA 0.197 4.365 4.170 -0.003 0.000 0.292 52 I C 0.099 176.241 176.117 0.042 0.000 1.206 52 I CA 0.601 61.933 61.300 0.054 0.000 1.370 52 I CB -0.100 37.930 38.000 0.051 0.000 1.328 52 I HN 0.333 nan 8.210 nan 0.000 0.453 53 V N 2.151 122.073 119.914 0.013 0.000 2.487 53 V HA 0.324 4.442 4.120 -0.003 0.000 0.298 53 V C -0.268 175.819 176.094 -0.011 0.000 1.028 53 V CA -0.543 61.754 62.300 -0.006 0.000 0.860 53 V CB 1.612 33.395 31.823 -0.067 0.000 0.991 53 V HN 0.476 nan 8.190 nan 0.000 0.427 54 D N 3.461 123.864 120.400 0.005 0.000 2.705 54 D HA -0.166 4.472 4.640 -0.003 0.000 0.240 54 D C 0.971 177.274 176.300 0.005 0.000 1.137 54 D CA 0.971 54.974 54.000 0.006 0.000 0.677 54 D CB -0.467 40.333 40.800 -0.001 0.000 1.049 54 D HN 0.260 nan 8.370 nan 0.000 0.427 55 V N 0.610 120.530 119.914 0.011 0.000 2.280 55 V HA -0.432 3.686 4.120 -0.003 0.000 0.258 55 V C 2.172 178.259 176.094 -0.013 0.000 1.081 55 V CA 2.872 65.177 62.300 0.007 0.000 1.070 55 V CB -0.594 31.236 31.823 0.012 0.000 0.666 55 V HN 0.590 nan 8.190 nan 0.000 0.450 56 N N 0.668 119.358 118.700 -0.016 0.000 2.132 56 N HA 0.042 4.780 4.740 -0.003 0.000 0.187 56 N C 1.584 177.076 175.510 -0.030 0.000 1.038 56 N CA 1.187 54.217 53.050 -0.034 0.000 0.846 56 N CB -0.494 37.974 38.487 -0.031 0.000 1.012 56 N HN 0.451 nan 8.380 nan 0.000 0.429 57 A N 0.220 123.034 122.820 -0.010 0.000 2.259 57 A HA 0.298 4.616 4.320 -0.003 0.000 0.208 57 A C 1.841 179.430 177.584 0.009 0.000 1.201 57 A CA 0.582 52.620 52.037 0.002 0.000 0.824 57 A CB -0.747 18.262 19.000 0.014 0.000 0.838 57 A HN 0.391 nan 8.150 nan 0.000 0.485 58 G N -0.580 108.220 108.800 0.000 0.000 2.985 58 G HA2 0.371 4.329 3.960 -0.003 0.000 0.209 58 G HA3 0.371 4.329 3.960 -0.003 0.000 0.209 58 G C 0.773 175.669 174.900 -0.005 0.000 1.165 58 G CA 0.440 45.537 45.100 -0.004 0.000 0.776 58 G HN 0.762 nan 8.290 nan 0.000 0.541 59 A N -0.091 122.738 122.820 0.015 0.000 2.609 59 A HA 0.347 4.665 4.320 -0.003 0.000 0.232 59 A C 0.329 177.910 177.584 -0.006 0.000 1.041 59 A CA 0.650 52.716 52.037 0.050 0.000 0.753 59 A CB 0.168 19.219 19.000 0.085 0.000 0.966 59 A HN 0.434 nan 8.150 nan 0.000 0.510 60 Q N 1.337 121.100 119.800 -0.061 0.000 2.423 60 Q HA 0.459 4.797 4.340 -0.003 0.000 0.278 60 Q C -2.664 173.295 176.000 -0.068 0.000 1.097 60 Q CA -2.033 53.618 55.803 -0.254 0.000 0.809 60 Q CB 2.023 30.216 28.738 -0.909 0.000 1.391 60 Q HN 0.510 nan 8.270 nan 0.000 0.428 61 P HA 0.068 nan 4.420 nan 0.000 0.269 61 P C -0.876 176.260 177.300 -0.274 0.000 1.215 61 P CA 0.125 63.087 63.100 -0.229 0.000 0.780 61 P CB 0.492 32.009 31.700 -0.305 0.000 0.898 62 L N 2.462 123.493 121.223 -0.320 0.000 2.334 62 L HA 0.409 4.747 4.340 -0.003 0.000 0.277 62 L C -0.199 176.469 176.870 -0.337 0.000 1.075 62 L CA -0.527 54.203 54.840 -0.184 0.000 0.804 62 L CB 0.283 42.261 42.059 -0.136 0.000 1.174 62 L HN 0.363 nan 8.230 nan 0.000 0.438 63 Y N 0.428 120.715 120.300 -0.022 0.000 2.524 63 Y HA 0.300 4.848 4.550 -0.004 0.000 0.344 63 Y C 0.423 176.325 175.900 0.003 0.000 1.012 63 Y CA -0.970 57.118 58.100 -0.020 0.000 1.068 63 Y CB 1.301 39.754 38.460 -0.010 0.000 1.249 63 Y HN 0.504 nan 8.280 nan 0.000 0.468 64 N N 1.360 120.165 118.700 0.176 0.000 2.374 64 N HA -0.104 4.634 4.740 -0.003 0.000 0.241 64 N C 1.097 176.643 175.510 0.060 0.000 1.262 64 N CA 0.411 53.530 53.050 0.115 0.000 0.880 64 N CB 0.744 39.233 38.487 0.005 0.000 1.105 64 N HN 0.861 nan 8.380 nan 0.000 0.438 65 Q N 1.461 121.243 119.800 -0.029 0.000 2.061 65 Q HA -0.270 4.068 4.340 -0.003 0.000 0.204 65 Q C 0.991 176.959 176.000 -0.053 0.000 0.984 65 Q CA 1.835 57.597 55.803 -0.068 0.000 0.846 65 Q CB -0.020 28.636 28.738 -0.136 0.000 0.902 65 Q HN 0.694 nan 8.270 nan 0.000 0.421 66 Q N 0.304 120.063 119.800 -0.069 0.000 2.437 66 Q HA 0.008 4.346 4.340 -0.003 0.000 0.210 66 Q C 0.174 176.147 176.000 -0.045 0.000 0.972 66 Q CA 1.008 56.768 55.803 -0.071 0.000 0.903 66 Q CB 0.119 28.795 28.738 -0.104 0.000 0.967 66 Q HN 0.273 nan 8.270 nan 0.000 0.486 67 K N -0.505 119.893 120.400 -0.003 0.000 3.129 67 K HA -0.187 4.131 4.320 -0.003 0.000 0.273 67 K C 0.017 176.666 176.600 0.082 0.000 1.123 67 K CA 1.224 57.562 56.287 0.085 0.000 0.800 67 K CB -1.897 30.607 32.500 0.007 0.000 1.238 67 K HN 0.621 nan 8.250 nan 0.000 0.492 68 T N -4.192 110.339 114.554 -0.038 0.000 3.023 68 T HA 0.131 4.479 4.350 -0.003 0.000 0.253 68 T C 0.245 174.995 174.700 0.082 0.000 1.038 68 T CA -0.089 61.989 62.100 -0.037 0.000 0.962 68 T CB -0.098 68.689 68.868 -0.134 0.000 1.018 68 T HN 0.428 nan 8.240 nan 0.000 0.521 69 H N 0.478 119.533 119.070 -0.024 0.000 2.658 69 H HA 0.645 5.199 4.556 -0.003 0.000 0.337 69 H C -1.326 173.895 175.328 -0.180 0.000 1.009 69 H CA -1.087 54.892 56.048 -0.114 0.000 1.231 69 H CB 2.063 31.782 29.762 -0.072 0.000 1.508 69 H HN 0.002 nan 8.280 nan 0.000 0.517 70 V N 4.215 124.017 119.914 -0.187 0.000 2.555 70 V HA 0.345 4.463 4.120 -0.003 0.000 0.302 70 V C -0.622 175.281 176.094 -0.318 0.000 1.038 70 V CA -0.813 61.204 62.300 -0.473 0.000 0.887 70 V CB 2.041 33.358 31.823 -0.842 0.000 0.991 70 V HN 0.452 nan 8.190 nan 0.000 0.434 71 L N 3.802 124.820 121.223 -0.341 0.000 2.431 71 L HA 0.973 5.311 4.340 -0.003 0.000 0.266 71 L C -0.403 176.376 176.870 -0.152 0.000 0.978 71 L CA -0.317 54.401 54.840 -0.204 0.000 0.822 71 L CB 1.858 43.765 42.059 -0.254 0.000 1.310 71 L HN 0.803 nan 8.230 nan 0.000 0.409 72 A N 4.582 127.400 122.820 -0.003 0.000 2.343 72 A HA 0.886 5.204 4.320 -0.003 0.000 0.316 72 A C -1.502 176.194 177.584 0.187 0.000 1.104 72 A CA -0.497 51.600 52.037 0.100 0.000 0.768 72 A CB 1.549 20.672 19.000 0.205 0.000 1.213 72 A HN 0.666 nan 8.150 nan 0.000 0.456 73 V N 2.311 122.358 119.914 0.221 0.000 2.808 73 V HA 0.442 4.560 4.120 -0.003 0.000 0.308 73 V C -0.326 175.947 176.094 0.298 0.000 1.099 73 V CA -0.851 61.588 62.300 0.232 0.000 0.920 73 V CB 2.152 34.031 31.823 0.092 0.000 1.014 73 V HN 0.956 nan 8.190 nan 0.000 0.425 74 N N 2.355 121.184 118.700 0.215 0.000 2.518 74 N HA 0.693 5.431 4.740 -0.003 0.000 0.254 74 N C -0.185 175.415 175.510 0.150 0.000 0.979 74 N CA 0.419 53.557 53.050 0.147 0.000 0.930 74 N CB 1.620 40.151 38.487 0.074 0.000 1.152 74 N HN 1.119 nan 8.380 nan 0.000 0.505 75 G N 1.793 110.660 108.800 0.112 0.000 2.343 75 G HA2 0.079 4.037 3.960 -0.003 0.000 0.289 75 G HA3 0.079 4.037 3.960 -0.003 0.000 0.289 75 G C -2.114 172.775 174.900 -0.019 0.000 1.295 75 G CA -0.599 44.555 45.100 0.090 0.000 0.869 75 G HN 0.386 nan 8.290 nan 0.000 0.522 76 E N -0.285 119.840 120.200 -0.125 0.000 2.260 76 E HA 0.456 4.804 4.350 -0.003 0.000 0.266 76 E C -1.122 175.132 176.600 -0.578 0.000 0.887 76 E CA -0.528 55.644 56.400 -0.381 0.000 0.777 76 E CB 2.192 31.576 29.700 -0.526 0.000 1.205 76 E HN 0.395 nan 8.360 nan 0.000 0.414 77 I N 3.650 123.971 120.570 -0.415 0.000 2.282 77 I HA 0.121 4.289 4.170 -0.003 0.000 0.290 77 I C 0.892 176.888 176.117 -0.203 0.000 1.090 77 I CA -0.136 60.994 61.300 -0.284 0.000 1.231 77 I CB -0.010 37.898 38.000 -0.154 0.000 1.434 77 I HN 0.506 nan 8.210 nan 0.000 0.487 78 Y N 2.634 122.962 120.300 0.048 0.000 2.315 78 Y HA -0.257 4.291 4.550 -0.003 0.000 0.288 78 Y C 2.317 178.280 175.900 0.105 0.000 1.154 78 Y CA 0.834 58.964 58.100 0.049 0.000 1.229 78 Y CB -0.330 38.114 38.460 -0.026 0.000 0.980 78 Y HN 0.583 nan 8.280 nan 0.000 0.540 79 N N -0.298 118.519 118.700 0.194 0.000 2.409 79 N HA -0.174 4.564 4.740 -0.003 0.000 0.179 79 N C 1.866 177.420 175.510 0.073 0.000 1.032 79 N CA 0.894 54.021 53.050 0.128 0.000 0.898 79 N CB -0.435 38.120 38.487 0.114 0.000 0.971 79 N HN 0.596 nan 8.380 nan 0.000 0.441 80 H N 1.650 120.710 119.070 -0.017 0.000 2.292 80 H HA -0.240 4.314 4.556 -0.003 0.000 0.292 80 H C 1.498 176.794 175.328 -0.053 0.000 1.100 80 H CA 2.352 58.373 56.048 -0.045 0.000 1.238 80 H CB -0.458 29.263 29.762 -0.069 0.000 1.355 80 H HN 0.244 nan 8.280 nan 0.000 0.484 81 Q N 1.945 121.218 119.800 -0.878 0.000 2.096 81 Q HA -0.038 4.300 4.340 -0.003 0.000 0.204 81 Q C 2.589 178.430 176.000 -0.264 0.000 0.982 81 Q CA 2.234 57.676 55.803 -0.603 0.000 0.850 81 Q CB -1.400 27.078 28.738 -0.433 0.000 0.901 81 Q HN 0.591 nan 8.270 nan 0.000 0.422 82 A N 0.941 123.676 122.820 -0.142 0.000 1.930 82 A HA -0.012 4.306 4.320 -0.003 0.000 0.217 82 A C 2.312 179.890 177.584 -0.009 0.000 1.175 82 A CA 1.339 53.343 52.037 -0.055 0.000 0.627 82 A CB -0.747 18.247 19.000 -0.009 0.000 0.815 82 A HN 0.365 nan 8.150 nan 0.000 0.443 83 L N -1.360 119.872 121.223 0.015 0.000 2.017 83 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 83 L C 2.821 179.792 176.870 0.170 0.000 1.073 83 L CA 1.638 56.557 54.840 0.132 0.000 0.745 83 L CB -0.503 41.609 42.059 0.088 0.000 0.894 83 L HN 0.335 nan 8.230 nan 0.000 0.432 84 R N -0.162 120.308 120.500 -0.050 0.000 2.096 84 R HA -0.214 4.124 4.340 -0.003 0.000 0.240 84 R C 2.381 178.619 176.300 -0.102 0.000 1.139 84 R CA 1.756 57.673 56.100 -0.306 0.000 0.952 84 R CB -0.442 29.500 30.300 -0.595 0.000 0.854 84 R HN 0.408 nan 8.270 nan 0.000 0.436 85 A N 0.352 123.121 122.820 -0.085 0.000 1.930 85 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 85 A C 1.992 179.568 177.584 -0.014 0.000 1.175 85 A CA 1.503 53.511 52.037 -0.048 0.000 0.627 85 A CB -0.446 18.515 19.000 -0.066 0.000 0.815 85 A HN 0.485 nan 8.150 nan 0.000 0.443 86 E N -1.710 118.486 120.200 -0.006 0.000 2.106 86 E HA -0.191 4.157 4.350 -0.003 0.000 0.192 86 E C 1.279 177.724 176.600 -0.258 0.000 0.984 86 E CA 1.283 57.598 56.400 -0.142 0.000 0.806 86 E CB -0.159 29.427 29.700 -0.190 0.000 0.750 86 E HN 0.762 nan 8.360 nan 0.000 0.458 87 Y N -1.036 119.323 120.300 0.097 0.000 2.458 87 Y HA 0.284 4.832 4.550 -0.003 0.000 0.254 87 Y C 2.125 178.179 175.900 0.257 0.000 1.120 87 Y CA 0.235 58.425 58.100 0.151 0.000 1.282 87 Y CB 0.288 38.835 38.460 0.145 0.000 1.109 87 Y HN 0.131 nan 8.280 nan 0.000 0.526 88 G N 0.453 109.486 108.800 0.388 0.000 2.505 88 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.220 88 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.220 88 G C 1.274 176.301 174.900 0.212 0.000 1.145 88 G CA 1.666 46.982 45.100 0.360 0.000 0.761 88 G HN 0.274 nan 8.290 nan 0.000 0.571 89 D N 0.142 120.612 120.400 0.116 0.000 2.312 89 D HA 0.002 4.640 4.640 -0.003 0.000 0.211 89 D C 2.624 178.961 176.300 0.061 0.000 0.964 89 D CA 0.605 54.640 54.000 0.057 0.000 0.877 89 D CB 0.044 40.851 40.800 0.012 0.000 0.924 89 D HN 0.412 nan 8.370 nan 0.000 0.515 90 R N -1.290 119.277 120.500 0.112 0.000 2.250 90 R HA 0.107 4.445 4.340 -0.003 0.000 0.194 90 R C 0.341 176.717 176.300 0.127 0.000 0.927 90 R CA -0.119 56.043 56.100 0.104 0.000 1.052 90 R CB 0.451 30.813 30.300 0.103 0.000 1.055 90 R HN 0.087 nan 8.270 nan 0.000 0.537 91 Y N 1.799 122.120 120.300 0.036 0.000 2.335 91 Y HA 0.255 4.803 4.550 -0.003 0.000 0.338 91 Y C -0.568 175.279 175.900 -0.089 0.000 0.977 91 Y CA -1.486 56.550 58.100 -0.107 0.000 1.114 91 Y CB 1.516 39.797 38.460 -0.298 0.000 1.182 91 Y HN -0.188 nan 8.280 nan 0.000 0.463 92 Q N 6.172 125.446 119.800 -0.877 0.000 2.513 92 Q HA 0.228 4.566 4.340 -0.003 0.000 0.227 92 Q C -1.647 173.817 176.000 -0.892 0.000 1.257 92 Q CA 0.087 55.509 55.803 -0.636 0.000 0.915 92 Q CB -0.718 27.758 28.738 -0.436 0.000 1.507 92 Q HN 0.549 nan 8.270 nan 0.000 0.543 93 F N 1.920 121.618 119.950 -0.421 0.000 2.572 93 F HA -0.012 4.513 4.527 -0.003 0.000 0.370 93 F C 1.479 177.223 175.800 -0.092 0.000 1.103 93 F CA 0.411 58.342 58.000 -0.115 0.000 1.286 93 F CB 0.806 39.856 39.000 0.084 0.000 1.105 93 F HN 0.521 nan 8.300 nan 0.000 0.583 94 Q N 0.821 120.698 119.800 0.127 0.000 2.391 94 Q HA 0.085 4.423 4.340 -0.003 0.000 0.211 94 Q C 0.883 176.947 176.000 0.107 0.000 0.908 94 Q CA 0.717 56.567 55.803 0.078 0.000 0.920 94 Q CB 0.505 29.280 28.738 0.062 0.000 1.056 94 Q HN 0.841 nan 8.270 nan 0.000 0.523 95 T N -4.323 110.330 114.554 0.165 0.000 2.654 95 T HA 0.593 4.941 4.350 -0.003 0.000 0.289 95 T C 0.353 175.130 174.700 0.128 0.000 1.062 95 T CA -0.262 61.907 62.100 0.116 0.000 1.041 95 T CB 1.434 70.354 68.868 0.087 0.000 1.417 95 T HN -0.031 nan 8.240 nan 0.000 0.510 96 G N 0.351 109.195 108.800 0.074 0.000 3.690 96 G HA2 0.377 4.335 3.960 -0.003 0.000 0.283 96 G HA3 0.377 4.335 3.960 -0.003 0.000 0.283 96 G C 0.280 175.196 174.900 0.027 0.000 1.057 96 G CA -0.094 45.042 45.100 0.060 0.000 0.821 96 G HN 0.803 nan 8.290 nan 0.000 0.526 97 S N 1.183 116.893 115.700 0.017 0.000 2.531 97 S HA 0.113 4.581 4.470 -0.003 0.000 0.279 97 S C 1.764 176.255 174.600 -0.181 0.000 1.305 97 S CA -0.022 58.137 58.200 -0.070 0.000 1.058 97 S CB 0.685 63.858 63.200 -0.046 0.000 0.899 97 S HN 0.490 nan 8.310 nan 0.000 0.493 98 D N 3.510 123.633 120.400 -0.461 0.000 2.178 98 D HA -0.124 4.514 4.640 -0.003 0.000 0.201 98 D C 1.745 177.863 176.300 -0.304 0.000 0.980 98 D CA 1.014 54.491 54.000 -0.871 0.000 0.842 98 D CB -0.781 39.485 40.800 -0.890 0.000 0.948 98 D HN 0.552 nan 8.370 nan 0.000 0.472 99 C N 0.931 120.095 119.300 -0.228 0.000 2.437 99 C HA -0.028 4.430 4.460 -0.003 0.000 0.283 99 C C 2.514 177.392 174.990 -0.186 0.000 1.424 99 C CA 0.436 59.336 59.018 -0.197 0.000 1.782 99 C CB -1.272 26.373 27.740 -0.159 0.000 1.833 99 C HN 0.457 nan 8.230 nan 0.000 0.532 100 E N 0.857 121.013 120.200 -0.073 0.000 2.338 100 E HA -0.135 4.213 4.350 -0.003 0.000 0.197 100 E C 1.794 178.328 176.600 -0.109 0.000 1.007 100 E CA 0.700 57.079 56.400 -0.036 0.000 0.849 100 E CB 0.082 29.895 29.700 0.189 0.000 0.774 100 E HN 0.430 nan 8.360 nan 0.000 0.506 101 V N 0.863 120.772 119.914 -0.008 0.000 2.828 101 V HA -0.241 3.877 4.120 -0.003 0.000 0.260 101 V C 1.983 177.777 176.094 -0.500 0.000 1.101 101 V CA 1.290 63.545 62.300 -0.076 0.000 1.123 101 V CB -0.379 31.458 31.823 0.022 0.000 0.704 101 V HN 0.373 nan 8.190 nan 0.000 0.493 102 I N -1.219 118.999 120.570 -0.586 0.000 2.233 102 I HA -0.166 4.002 4.170 -0.003 0.000 0.243 102 I C 2.247 177.826 176.117 -0.896 0.000 1.093 102 I CA 0.900 61.682 61.300 -0.863 0.000 1.380 102 I CB -0.299 37.165 38.000 -0.893 0.000 1.067 102 I HN 0.210 nan 8.210 nan 0.000 0.413 103 L N 0.720 121.517 121.223 -0.710 0.000 2.081 103 L HA -0.222 4.116 4.340 -0.003 0.000 0.212 103 L C 2.657 178.959 176.870 -0.948 0.000 1.080 103 L CA 2.229 56.683 54.840 -0.643 0.000 0.754 103 L CB -1.579 40.148 42.059 -0.553 0.000 0.893 103 L HN 0.264 nan 8.230 nan 0.000 0.433 104 A N -0.890 121.117 122.820 -1.354 0.000 1.873 104 A HA -0.163 4.155 4.320 -0.003 0.000 0.215 104 A C 2.339 179.347 177.584 -0.960 0.000 1.186 104 A CA 1.470 52.673 52.037 -1.391 0.000 0.616 104 A CB -0.645 17.670 19.000 -1.142 0.000 0.823 104 A HN 0.396 nan 8.150 nan 0.000 0.442 105 L N -2.008 118.540 121.223 -1.125 0.000 2.083 105 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 105 L C 2.605 178.919 176.870 -0.928 0.000 1.083 105 L CA 1.728 55.846 54.840 -1.203 0.000 0.752 105 L CB -0.629 40.473 42.059 -1.595 0.000 0.899 105 L HN 0.617 nan 8.230 nan 0.000 0.433 106 Y N 0.871 120.519 120.300 -1.088 0.000 2.145 106 Y HA -0.346 4.202 4.550 -0.003 0.000 0.286 106 Y C 2.795 178.477 175.900 -0.364 0.000 1.145 106 Y CA 2.009 59.778 58.100 -0.553 0.000 1.148 106 Y CB -0.409 37.769 38.460 -0.470 0.000 0.981 106 Y HN 0.189 nan 8.280 nan 0.000 0.507 107 Q N -0.081 119.463 119.800 -0.427 0.000 2.062 107 Q HA -0.250 4.088 4.340 -0.003 0.000 0.209 107 Q C 1.785 177.603 176.000 -0.304 0.000 0.996 107 Q CA 2.290 57.923 55.803 -0.284 0.000 0.859 107 Q CB -0.120 28.554 28.738 -0.106 0.000 0.920 107 Q HN 0.480 nan 8.270 nan 0.000 0.415 108 E N -0.378 119.655 120.200 -0.280 0.000 2.318 108 E HA 0.006 4.354 4.350 -0.003 0.000 0.193 108 E C 1.124 177.625 176.600 -0.165 0.000 0.998 108 E CA 0.668 56.981 56.400 -0.145 0.000 0.859 108 E CB 0.384 30.110 29.700 0.044 0.000 0.812 108 E HN 0.320 nan 8.360 nan 0.000 0.492 109 K N -0.447 119.801 120.400 -0.254 0.000 2.438 109 K HA 0.194 4.512 4.320 -0.003 0.000 0.206 109 K C 0.833 177.271 176.600 -0.270 0.000 1.081 109 K CA 0.450 56.634 56.287 -0.171 0.000 1.053 109 K CB 1.866 34.334 32.500 -0.054 0.000 0.908 109 K HN 0.115 nan 8.250 nan 0.000 0.556 110 G N 2.667 111.155 108.800 -0.519 0.000 2.550 110 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.277 110 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.277 110 G C -2.027 172.598 174.900 -0.459 0.000 1.190 110 G CA 0.160 44.798 45.100 -0.770 0.000 0.971 110 G HN 0.086 nan 8.290 nan 0.000 0.559 111 P HA 0.169 nan 4.420 nan 0.000 0.245 111 P C 0.602 177.359 177.300 -0.905 0.000 1.212 111 P CA 1.113 63.667 63.100 -0.909 0.000 0.774 111 P CB 0.085 30.981 31.700 -1.340 0.000 0.999 112 E N -0.517 119.366 120.200 -0.529 0.000 2.451 112 E HA 0.102 4.450 4.350 -0.003 0.000 0.194 112 E C 0.366 176.811 176.600 -0.258 0.000 1.027 112 E CA -0.121 56.044 56.400 -0.392 0.000 0.914 112 E CB -0.297 29.288 29.700 -0.192 0.000 1.054 112 E HN 0.366 nan 8.360 nan 0.000 0.461 113 F N -2.201 117.581 119.950 -0.281 0.000 2.653 113 F HA 0.333 4.858 4.527 -0.003 0.000 0.304 113 F C 0.930 176.595 175.800 -0.224 0.000 1.092 113 F CA -0.419 57.448 58.000 -0.221 0.000 1.279 113 F CB -0.221 38.612 39.000 -0.279 0.000 1.044 113 F HN -0.124 nan 8.300 nan 0.000 0.564 114 L N 0.945 121.730 121.223 -0.730 0.000 1.997 114 L HA -0.263 4.075 4.340 -0.003 0.000 0.216 114 L C 2.159 178.815 176.870 -0.356 0.000 1.074 114 L CA 2.109 56.528 54.840 -0.701 0.000 0.763 114 L CB -0.806 40.557 42.059 -1.160 0.000 0.890 114 L HN 0.170 nan 8.230 nan 0.000 0.434 115 D N -1.007 119.296 120.400 -0.162 0.000 2.392 115 D HA -0.140 4.498 4.640 -0.003 0.000 0.228 115 D C 1.518 177.922 176.300 0.174 0.000 1.003 115 D CA 0.481 54.601 54.000 0.199 0.000 0.917 115 D CB -0.055 40.963 40.800 0.364 0.000 0.890 115 D HN 0.289 nan 8.370 nan 0.000 0.532 116 D N -0.619 119.852 120.400 0.119 0.000 2.183 116 D HA -0.003 4.635 4.640 -0.003 0.000 0.203 116 D C 0.668 177.043 176.300 0.125 0.000 0.969 116 D CA 0.243 54.321 54.000 0.131 0.000 0.842 116 D CB 0.085 40.963 40.800 0.131 0.000 0.957 116 D HN 0.279 nan 8.370 nan 0.000 0.484 117 L N 0.934 122.233 121.223 0.126 0.000 2.461 117 L HA 0.102 4.440 4.340 -0.003 0.000 0.272 117 L C 0.730 177.725 176.870 0.208 0.000 1.197 117 L CA 0.219 55.122 54.840 0.104 0.000 0.836 117 L CB 0.469 42.512 42.059 -0.027 0.000 1.105 117 L HN -0.061 nan 8.230 nan 0.000 0.477 118 Q N 2.474 122.386 119.800 0.186 0.000 2.558 118 Q HA 0.529 4.867 4.340 -0.003 0.000 0.252 118 Q C -0.623 175.551 176.000 0.290 0.000 1.015 118 Q CA -0.157 55.792 55.803 0.244 0.000 0.720 118 Q CB 1.395 30.263 28.738 0.216 0.000 1.215 118 Q HN 0.899 nan 8.270 nan 0.000 0.500 119 G N 2.108 111.129 108.800 0.368 0.000 2.335 119 G HA2 0.272 4.230 3.960 -0.003 0.000 0.291 119 G HA3 0.272 4.230 3.960 -0.003 0.000 0.291 119 G C -1.363 173.762 174.900 0.375 0.000 1.261 119 G CA -0.678 44.578 45.100 0.260 0.000 0.871 119 G HN 0.494 nan 8.290 nan 0.000 0.491 120 M N -0.303 119.433 119.600 0.227 0.000 2.383 120 M HA 0.912 5.390 4.480 -0.003 0.000 0.325 120 M C -0.858 175.591 176.300 0.248 0.000 1.092 120 M CA -0.803 54.605 55.300 0.179 0.000 0.961 120 M CB 1.745 34.433 32.600 0.147 0.000 1.672 120 M HN 1.037 nan 8.290 nan 0.000 0.438 121 F N 0.086 120.090 119.950 0.091 0.000 2.770 121 F HA 0.941 5.466 4.527 -0.003 0.000 0.313 121 F C -2.163 173.687 175.800 0.084 0.000 1.154 121 F CA -1.113 56.943 58.000 0.094 0.000 0.923 121 F CB 1.020 40.108 39.000 0.147 0.000 1.301 121 F HN 0.901 nan 8.300 nan 0.000 0.449 122 A N 2.056 125.082 122.820 0.344 0.000 2.402 122 A HA 0.840 5.158 4.320 -0.003 0.000 0.291 122 A C -1.769 175.974 177.584 0.265 0.000 1.051 122 A CA -0.571 51.567 52.037 0.168 0.000 0.716 122 A CB 0.935 19.931 19.000 -0.007 0.000 1.223 122 A HN 1.580 nan 8.150 nan 0.000 0.425 123 F N 0.282 120.285 119.950 0.088 0.000 2.645 123 F HA 0.908 5.433 4.527 -0.003 0.000 0.310 123 F C -0.470 175.308 175.800 -0.037 0.000 1.102 123 F CA -1.077 56.941 58.000 0.031 0.000 0.952 123 F CB 1.526 40.536 39.000 0.018 0.000 1.326 123 F HN 0.920 nan 8.300 nan 0.000 0.456 124 A N 3.530 126.522 122.820 0.287 0.000 2.353 124 A HA 0.736 5.054 4.320 -0.003 0.000 0.299 124 A C -2.102 175.667 177.584 0.309 0.000 1.089 124 A CA -0.632 51.535 52.037 0.216 0.000 0.736 124 A CB 1.231 20.366 19.000 0.225 0.000 1.195 124 A HN 1.192 nan 8.150 nan 0.000 0.447 125 L N 2.499 123.890 121.223 0.280 0.000 2.362 125 L HA 0.803 5.141 4.340 -0.003 0.000 0.271 125 L C -1.507 175.477 176.870 0.190 0.000 1.002 125 L CA -0.850 54.058 54.840 0.114 0.000 0.818 125 L CB 1.861 43.862 42.059 -0.097 0.000 1.298 125 L HN 0.759 nan 8.230 nan 0.000 0.420 126 Y N 3.585 123.889 120.300 0.006 0.000 2.376 126 Y HA 0.421 4.969 4.550 -0.003 0.000 0.340 126 Y C -1.164 174.735 175.900 -0.001 0.000 0.965 126 Y CA -0.707 57.462 58.100 0.116 0.000 1.078 126 Y CB 1.649 40.278 38.460 0.282 0.000 1.193 126 Y HN 0.595 nan 8.280 nan 0.000 0.452 127 D N 3.140 123.197 120.400 -0.573 0.000 2.349 127 D HA 0.122 4.760 4.640 -0.003 0.000 0.232 127 D C 0.498 176.338 176.300 -0.767 0.000 1.071 127 D CA -0.026 53.703 54.000 -0.452 0.000 0.832 127 D CB 1.817 42.512 40.800 -0.174 0.000 1.086 127 D HN 0.655 nan 8.370 nan 0.000 0.504 128 S N 3.043 118.487 115.700 -0.427 0.000 2.470 128 S HA -0.055 4.413 4.470 -0.003 0.000 0.225 128 S C 1.397 175.983 174.600 -0.024 0.000 1.006 128 S CA 0.227 58.278 58.200 -0.249 0.000 0.934 128 S CB 0.208 63.428 63.200 0.033 0.000 0.778 128 S HN 0.289 nan 8.310 nan 0.000 0.517 129 E N 2.282 122.509 120.200 0.046 0.000 2.015 129 E HA 0.035 4.383 4.350 -0.003 0.000 0.191 129 E C 1.891 178.541 176.600 0.083 0.000 0.991 129 E CA 1.340 57.794 56.400 0.089 0.000 0.802 129 E CB -0.171 29.623 29.700 0.157 0.000 0.759 129 E HN 0.637 nan 8.360 nan 0.000 0.447 130 K N -0.070 120.387 120.400 0.095 0.000 2.361 130 K HA -0.014 4.304 4.320 -0.003 0.000 0.196 130 K C -0.166 176.467 176.600 0.055 0.000 1.039 130 K CA 0.632 56.972 56.287 0.088 0.000 1.001 130 K CB 0.316 32.906 32.500 0.149 0.000 0.795 130 K HN 0.013 nan 8.250 nan 0.000 0.495 131 D N 0.170 120.585 120.400 0.026 0.000 2.760 131 D HA -0.159 4.479 4.640 -0.003 0.000 0.244 131 D C -1.235 175.133 176.300 0.113 0.000 1.123 131 D CA 0.754 54.824 54.000 0.117 0.000 0.719 131 D CB -0.948 39.954 40.800 0.171 0.000 1.045 131 D HN 0.335 nan 8.370 nan 0.000 0.426 132 A N 0.741 123.588 122.820 0.045 0.000 2.485 132 A HA 0.852 5.170 4.320 -0.003 0.000 0.292 132 A C -1.038 176.619 177.584 0.121 0.000 1.147 132 A CA -0.553 51.420 52.037 -0.108 0.000 0.750 132 A CB 1.356 20.166 19.000 -0.316 0.000 1.331 132 A HN 0.733 nan 8.150 nan 0.000 0.419 133 Y N -1.798 118.527 120.300 0.041 0.000 2.562 133 Y HA 0.816 5.365 4.550 -0.003 0.000 0.345 133 Y C -1.560 174.424 175.900 0.139 0.000 1.045 133 Y CA -2.015 56.110 58.100 0.042 0.000 1.028 133 Y CB 1.313 39.566 38.460 -0.344 0.000 1.297 133 Y HN 0.666 nan 8.280 nan 0.000 0.463 134 L N 3.560 124.985 121.223 0.336 0.000 2.406 134 L HA 0.710 5.048 4.340 -0.003 0.000 0.272 134 L C -1.687 175.254 176.870 0.119 0.000 0.980 134 L CA -0.810 54.228 54.840 0.329 0.000 0.831 134 L CB 1.513 43.736 42.059 0.273 0.000 1.253 134 L HN 0.758 nan 8.230 nan 0.000 0.406 135 I N 4.050 124.592 120.570 -0.048 0.000 2.441 135 I HA 0.822 4.990 4.170 -0.003 0.000 0.295 135 I C 0.400 176.050 176.117 -0.779 0.000 0.994 135 I CA -0.300 60.710 61.300 -0.482 0.000 1.144 135 I CB 2.006 39.702 38.000 -0.506 0.000 1.314 135 I HN 0.721 nan 8.210 nan 0.000 0.445 136 G N 4.440 112.399 108.800 -1.401 0.000 2.660 136 G HA2 0.777 4.735 3.960 -0.003 0.000 0.294 136 G HA3 0.777 4.735 3.960 -0.003 0.000 0.294 136 G C -1.762 172.818 174.900 -0.534 0.000 1.369 136 G CA -0.682 43.833 45.100 -0.975 0.000 0.912 136 G HN 0.540 nan 8.290 nan 0.000 0.479 137 R N 0.055 120.533 120.500 -0.036 0.000 2.698 137 R HA 0.418 4.756 4.340 -0.003 0.000 0.275 137 R C -0.642 175.399 176.300 -0.432 0.000 1.001 137 R CA -0.674 55.332 56.100 -0.157 0.000 0.896 137 R CB 1.793 32.112 30.300 0.032 0.000 1.218 137 R HN 0.782 nan 8.270 nan 0.000 0.462 138 D N 1.651 121.457 120.400 -0.990 0.000 2.346 138 D HA -0.128 4.510 4.640 -0.003 0.000 0.236 138 D C 1.374 177.487 176.300 -0.312 0.000 1.259 138 D CA 0.163 53.588 54.000 -0.958 0.000 0.898 138 D CB 0.407 40.786 40.800 -0.701 0.000 1.178 138 D HN 0.708 nan 8.370 nan 0.000 0.457 139 H N 0.313 119.224 119.070 -0.264 0.000 2.426 139 H HA -0.152 4.402 4.556 -0.003 0.000 0.298 139 H C 1.074 176.233 175.328 -0.281 0.000 1.107 139 H CA 1.389 57.153 56.048 -0.473 0.000 1.298 139 H CB -0.289 28.824 29.762 -1.082 0.000 1.377 139 H HN 0.452 nan 8.280 nan 0.000 0.519 140 L N -0.373 120.448 121.223 -0.669 0.000 3.016 140 L HA 0.333 4.671 4.340 -0.003 0.000 0.267 140 L C 1.080 177.853 176.870 -0.162 0.000 1.182 140 L CA 0.170 54.830 54.840 -0.300 0.000 0.997 140 L CB 0.941 42.850 42.059 -0.251 0.000 1.354 140 L HN 0.490 nan 8.230 nan 0.000 0.569 141 G N 0.969 109.642 108.800 -0.212 0.000 2.272 141 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.280 141 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.280 141 G C 0.710 175.565 174.900 -0.074 0.000 1.067 141 G CA 0.480 45.508 45.100 -0.120 0.000 0.902 141 G HN 0.358 nan 8.290 nan 0.000 0.500 142 I N -0.584 119.917 120.570 -0.115 0.000 2.286 142 I HA -0.044 4.124 4.170 -0.003 0.000 0.248 142 I C 1.407 177.522 176.117 -0.004 0.000 1.115 142 I CA 0.939 62.219 61.300 -0.033 0.000 1.392 142 I CB -0.146 37.851 38.000 -0.005 0.000 1.065 142 I HN 0.226 nan 8.210 nan 0.000 0.418 143 I N 2.504 123.056 120.570 -0.031 0.000 2.353 143 I HA 0.243 4.411 4.170 -0.003 0.000 0.293 143 I C -2.104 173.993 176.117 -0.034 0.000 0.992 143 I CA -2.411 58.886 61.300 -0.005 0.000 1.268 143 I CB 0.691 38.701 38.000 0.017 0.000 1.387 143 I HN -0.186 nan 8.210 nan 0.000 0.478 144 P HA 0.246 nan 4.420 nan 0.000 0.269 144 P C -0.869 176.368 177.300 -0.105 0.000 1.209 144 P CA -0.245 62.813 63.100 -0.069 0.000 0.776 144 P CB 1.284 32.993 31.700 0.015 0.000 0.876 145 L N 3.048 124.112 121.223 -0.266 0.000 2.666 145 L HA 0.430 4.768 4.340 -0.003 0.000 0.259 145 L C -1.675 174.943 176.870 -0.420 0.000 0.919 145 L CA -0.459 54.257 54.840 -0.206 0.000 0.927 145 L CB 1.262 43.247 42.059 -0.123 0.000 1.423 145 L HN 0.268 nan 8.230 nan 0.000 0.426 146 Y N 4.050 124.365 120.300 0.025 0.000 2.598 146 Y HA 0.853 5.401 4.550 -0.003 0.000 0.340 146 Y C 0.161 176.076 175.900 0.025 0.000 1.038 146 Y CA -0.713 57.401 58.100 0.024 0.000 1.100 146 Y CB 2.264 40.702 38.460 -0.036 0.000 1.281 146 Y HN 0.620 nan 8.280 nan 0.000 0.488 147 M N 0.340 120.063 119.600 0.205 0.000 2.575 147 M HA 1.002 5.480 4.480 -0.003 0.000 0.284 147 M C -0.956 175.356 176.300 0.020 0.000 1.253 147 M CA -0.626 54.720 55.300 0.076 0.000 0.861 147 M CB 2.819 35.472 32.600 0.089 0.000 1.733 147 M HN 0.708 nan 8.290 nan 0.000 0.462 148 G N 0.443 109.186 108.800 -0.095 0.000 2.559 148 G HA2 0.672 4.630 3.960 -0.003 0.000 0.291 148 G HA3 0.672 4.630 3.960 -0.003 0.000 0.291 148 G C -2.671 172.125 174.900 -0.174 0.000 1.424 148 G CA -0.615 44.444 45.100 -0.068 0.000 0.786 148 G HN 0.725 nan 8.290 nan 0.000 0.485 149 Y N -0.433 119.932 120.300 0.108 0.000 2.545 149 Y HA 0.507 5.055 4.550 -0.004 0.000 0.348 149 Y C -0.016 175.936 175.900 0.086 0.000 1.002 149 Y CA -0.701 57.491 58.100 0.152 0.000 1.039 149 Y CB 2.373 40.888 38.460 0.090 0.000 1.271 149 Y HN 0.474 nan 8.280 nan 0.000 0.467 150 D N 0.895 121.492 120.400 0.327 0.000 2.377 150 D HA 0.032 4.670 4.640 -0.003 0.000 0.245 150 D C 0.893 177.200 176.300 0.011 0.000 1.196 150 D CA -0.069 54.015 54.000 0.139 0.000 0.962 150 D CB 0.828 41.761 40.800 0.222 0.000 1.127 150 D HN 0.783 nan 8.370 nan 0.000 0.471 151 E N -0.235 119.852 120.200 -0.188 0.000 2.511 151 E HA -0.134 4.214 4.350 -0.003 0.000 0.196 151 E C 0.310 176.817 176.600 -0.154 0.000 1.066 151 E CA 0.976 57.273 56.400 -0.171 0.000 0.871 151 E CB -0.261 29.322 29.700 -0.196 0.000 0.863 151 E HN 0.536 nan 8.360 nan 0.000 0.520 152 H N -0.591 118.543 119.070 0.107 0.000 2.652 152 H HA 0.322 4.875 4.556 -0.004 0.000 0.274 152 H C 1.127 176.518 175.328 0.105 0.000 1.021 152 H CA -0.077 56.025 56.048 0.090 0.000 1.187 152 H CB 1.400 31.213 29.762 0.085 0.000 1.505 152 H HN 0.319 nan 8.280 nan 0.000 0.530 153 G N 1.125 110.046 108.800 0.202 0.000 2.159 153 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.256 153 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.256 153 G C 0.036 175.138 174.900 0.337 0.000 0.977 153 G CA -0.223 45.010 45.100 0.222 0.000 0.652 153 G HN 0.424 nan 8.290 nan 0.000 0.531 154 Q N -0.571 119.408 119.800 0.297 0.000 2.352 154 Q HA 0.546 4.884 4.340 -0.003 0.000 0.260 154 Q C 0.147 176.216 176.000 0.115 0.000 0.976 154 Q CA -0.395 55.502 55.803 0.157 0.000 0.881 154 Q CB 1.550 30.314 28.738 0.044 0.000 1.235 154 Q HN 0.387 nan 8.270 nan 0.000 0.419 155 L N 3.308 124.483 121.223 -0.080 0.000 2.265 155 L HA 0.330 4.668 4.340 -0.003 0.000 0.288 155 L C -1.639 174.977 176.870 -0.423 0.000 1.058 155 L CA 0.005 54.672 54.840 -0.287 0.000 0.809 155 L CB 0.201 42.142 42.059 -0.197 0.000 1.179 155 L HN 0.441 nan 8.230 nan 0.000 0.429 156 Y N 3.506 123.621 120.300 -0.308 0.000 2.509 156 Y HA 0.750 5.298 4.550 -0.003 0.000 0.341 156 Y C -0.329 175.384 175.900 -0.311 0.000 1.038 156 Y CA -0.681 57.215 58.100 -0.339 0.000 1.089 156 Y CB 2.243 40.514 38.460 -0.315 0.000 1.241 156 Y HN 0.333 nan 8.280 nan 0.000 0.468 157 V N 1.817 121.605 119.914 -0.210 0.000 2.808 157 V HA 0.908 5.026 4.120 -0.003 0.000 0.308 157 V C -1.202 174.752 176.094 -0.233 0.000 1.099 157 V CA -0.548 61.662 62.300 -0.151 0.000 0.920 157 V CB 1.839 33.601 31.823 -0.102 0.000 1.014 157 V HN 0.902 nan 8.190 nan 0.000 0.425 158 A N 3.282 126.062 122.820 -0.066 0.000 2.606 158 A HA 0.685 5.003 4.320 -0.003 0.000 0.293 158 A C 0.570 178.223 177.584 0.114 0.000 1.082 158 A CA 0.165 52.214 52.037 0.020 0.000 0.685 158 A CB 1.741 20.791 19.000 0.083 0.000 1.284 158 A HN 0.686 nan 8.150 nan 0.000 0.408 159 S N -0.019 115.744 115.700 0.104 0.000 2.383 159 S HA -0.016 4.452 4.470 -0.003 0.000 0.227 159 S C 0.497 175.224 174.600 0.212 0.000 1.026 159 S CA 1.451 59.716 58.200 0.108 0.000 0.981 159 S CB -0.109 63.121 63.200 0.051 0.000 0.818 159 S HN 0.675 nan 8.310 nan 0.000 0.472 160 E N 0.235 120.531 120.200 0.159 0.000 2.222 160 E HA 0.265 4.613 4.350 -0.003 0.000 0.267 160 E C 0.517 177.019 176.600 -0.162 0.000 0.884 160 E CA -0.321 56.115 56.400 0.059 0.000 0.764 160 E CB 1.576 31.271 29.700 -0.009 0.000 1.169 160 E HN 0.273 nan 8.360 nan 0.000 0.413 161 M N 1.855 121.066 119.600 -0.649 0.000 2.358 161 M HA -0.117 4.361 4.480 -0.003 0.000 0.264 161 M C 1.874 177.914 176.300 -0.435 0.000 1.064 161 M CA 1.482 56.329 55.300 -0.755 0.000 1.093 161 M CB -0.277 31.564 32.600 -1.266 0.000 1.401 161 M HN 0.342 nan 8.290 nan 0.000 0.440 162 K N 1.440 121.636 120.400 -0.340 0.000 2.089 162 K HA -0.189 4.129 4.320 -0.003 0.000 0.210 162 K C 1.906 178.512 176.600 0.009 0.000 1.048 162 K CA 1.948 58.217 56.287 -0.031 0.000 0.926 162 K CB -0.309 32.127 32.500 -0.107 0.000 0.714 162 K HN 0.514 nan 8.250 nan 0.000 0.448 163 A N 0.322 123.137 122.820 -0.008 0.000 2.067 163 A HA 0.016 4.334 4.320 -0.003 0.000 0.217 163 A C 1.825 179.473 177.584 0.107 0.000 1.156 163 A CA 0.607 52.696 52.037 0.086 0.000 0.683 163 A CB -0.067 19.065 19.000 0.220 0.000 0.808 163 A HN 0.266 nan 8.150 nan 0.000 0.455 164 L N -1.067 120.145 121.223 -0.019 0.000 2.221 164 L HA 0.043 4.381 4.340 -0.003 0.000 0.202 164 L C 2.463 179.250 176.870 -0.139 0.000 1.074 164 L CA 1.044 55.823 54.840 -0.102 0.000 0.795 164 L CB -0.901 41.080 42.059 -0.129 0.000 0.960 164 L HN 0.152 nan 8.230 nan 0.000 0.458 165 V N 1.071 120.916 119.914 -0.116 0.000 2.363 165 V HA -0.240 3.878 4.120 -0.003 0.000 0.254 165 V C -0.347 175.715 176.094 -0.053 0.000 1.074 165 V CA 2.029 64.286 62.300 -0.071 0.000 1.069 165 V CB -1.648 30.174 31.823 -0.002 0.000 0.659 165 V HN 0.356 nan 8.190 nan 0.000 0.455 166 P HA -0.002 nan 4.420 nan 0.000 0.229 166 P C 1.356 178.605 177.300 -0.086 0.000 1.160 166 P CA 0.963 64.034 63.100 -0.049 0.000 0.777 166 P CB 0.248 31.928 31.700 -0.033 0.000 0.814 167 V N -2.373 117.449 119.914 -0.153 0.000 3.485 167 V HA 0.200 4.318 4.120 -0.003 0.000 0.280 167 V C 0.133 176.072 176.094 -0.258 0.000 1.495 167 V CA 0.104 62.280 62.300 -0.207 0.000 1.018 167 V CB 0.024 31.665 31.823 -0.303 0.000 0.818 167 V HN -0.053 nan 8.190 nan 0.000 0.436 168 C N 1.156 120.307 119.300 -0.248 0.000 2.370 168 C HA 0.508 4.966 4.460 -0.003 0.000 0.354 168 C C 1.820 176.761 174.990 -0.083 0.000 1.218 168 C CA -0.665 58.242 59.018 -0.184 0.000 2.154 168 C CB 1.184 28.819 27.740 -0.175 0.000 2.391 168 C HN 0.441 nan 8.230 nan 0.000 0.540 169 R N 0.810 121.289 120.500 -0.034 0.000 2.066 169 R HA 0.046 4.384 4.340 -0.003 0.000 0.224 169 R C 0.894 177.199 176.300 0.008 0.000 1.122 169 R CA 1.118 57.211 56.100 -0.011 0.000 0.974 169 R CB -0.566 29.735 30.300 0.001 0.000 0.871 169 R HN 0.912 nan 8.270 nan 0.000 0.435 170 T N -1.585 112.995 114.554 0.043 0.000 2.893 170 T HA 0.726 5.074 4.350 -0.003 0.000 0.291 170 T C -0.142 174.593 174.700 0.058 0.000 1.028 170 T CA -0.699 61.432 62.100 0.053 0.000 0.995 170 T CB 2.199 71.115 68.868 0.081 0.000 1.051 170 T HN -0.073 nan 8.240 nan 0.000 0.470 171 I N 1.421 122.012 120.570 0.035 0.000 2.769 171 I HA 0.614 4.782 4.170 -0.003 0.000 0.298 171 I C -0.841 175.315 176.117 0.064 0.000 1.128 171 I CA -0.840 60.479 61.300 0.032 0.000 1.031 171 I CB 2.450 40.428 38.000 -0.037 0.000 1.235 171 I HN 0.934 nan 8.210 nan 0.000 0.423 172 K N 3.546 124.014 120.400 0.113 0.000 2.536 172 K HA 0.520 4.838 4.320 -0.003 0.000 0.269 172 K C -1.295 175.431 176.600 0.211 0.000 0.965 172 K CA -0.939 55.423 56.287 0.124 0.000 0.860 172 K CB 2.075 34.611 32.500 0.060 0.000 1.423 172 K HN 0.452 nan 8.250 nan 0.000 0.438 173 E N 1.458 121.744 120.200 0.143 0.000 2.354 173 E HA 0.087 4.435 4.350 -0.003 0.000 0.269 173 E C -1.234 175.314 176.600 -0.087 0.000 1.036 173 E CA -0.685 55.678 56.400 -0.062 0.000 0.876 173 E CB 0.537 30.163 29.700 -0.124 0.000 1.009 173 E HN 0.467 nan 8.360 nan 0.000 0.416 174 F N 6.486 126.303 119.950 -0.221 0.000 2.506 174 F HA 0.235 4.760 4.527 -0.004 0.000 0.371 174 F C -1.955 173.737 175.800 -0.180 0.000 1.078 174 F CA -2.189 55.715 58.000 -0.159 0.000 1.195 174 F CB 0.503 39.411 39.000 -0.153 0.000 1.099 174 F HN 0.365 nan 8.300 nan 0.000 0.548 175 P HA 0.042 nan 4.420 nan 0.000 0.265 175 P C -0.903 176.246 177.300 -0.251 0.000 1.187 175 P CA -0.038 62.786 63.100 -0.459 0.000 0.766 175 P CB 0.393 31.801 31.700 -0.487 0.000 0.820 176 A N 2.888 125.521 122.820 -0.312 0.000 2.386 176 A HA 0.471 4.789 4.320 -0.003 0.000 0.248 176 A C 1.493 178.981 177.584 -0.159 0.000 1.082 176 A CA 0.278 52.178 52.037 -0.229 0.000 0.789 176 A CB -1.031 17.768 19.000 -0.335 0.000 1.025 176 A HN 0.846 nan 8.150 nan 0.000 0.490 177 G N 0.676 109.395 108.800 -0.134 0.000 2.296 177 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.282 177 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.282 177 G C 0.338 175.017 174.900 -0.367 0.000 1.014 177 G CA 0.826 45.721 45.100 -0.341 0.000 0.812 177 G HN 1.196 nan 8.290 nan 0.000 0.508 178 S N -1.299 114.460 115.700 0.098 0.000 2.634 178 S HA 0.835 5.303 4.470 -0.003 0.000 0.296 178 S C -0.579 174.369 174.600 0.581 0.000 1.104 178 S CA -0.369 57.958 58.200 0.212 0.000 0.920 178 S CB 1.987 65.129 63.200 -0.097 0.000 1.111 178 S HN 0.985 nan 8.310 nan 0.000 0.493 179 Y N -0.191 120.357 120.300 0.413 0.000 2.545 179 Y HA 0.855 5.403 4.550 -0.003 0.000 0.348 179 Y C -1.394 174.733 175.900 0.378 0.000 1.002 179 Y CA -1.526 56.793 58.100 0.365 0.000 1.039 179 Y CB 0.988 39.536 38.460 0.147 0.000 1.271 179 Y HN 0.495 nan 8.280 nan 0.000 0.467 180 L N 4.626 126.202 121.223 0.588 0.000 2.377 180 L HA 0.391 4.729 4.340 -0.003 0.000 0.270 180 L C -1.661 175.522 176.870 0.521 0.000 0.991 180 L CA -0.799 54.313 54.840 0.452 0.000 0.851 180 L CB 0.942 43.272 42.059 0.452 0.000 1.218 180 L HN 0.900 nan 8.230 nan 0.000 0.420 181 W N 5.357 126.848 121.300 0.318 0.000 2.308 181 W HA 0.215 4.874 4.660 -0.003 0.000 0.311 181 W C 1.084 177.583 176.519 -0.033 0.000 1.088 181 W CA -0.164 57.285 57.345 0.173 0.000 1.309 181 W CB 1.806 31.436 29.460 0.284 0.000 1.229 181 W HN 0.944 nan 8.180 nan 0.000 0.427 182 S N 3.027 118.310 115.700 -0.694 0.000 2.389 182 S HA -0.369 4.099 4.470 -0.003 0.000 0.231 182 S C 1.292 175.355 174.600 -0.896 0.000 1.052 182 S CA 1.848 59.397 58.200 -1.084 0.000 1.053 182 S CB -0.371 61.743 63.200 -1.811 0.000 0.886 182 S HN 0.799 nan 8.310 nan 0.000 0.456 183 Q N 0.444 119.418 119.800 -1.378 0.000 2.364 183 Q HA -0.079 4.259 4.340 -0.003 0.000 0.207 183 Q C 1.644 177.383 176.000 -0.435 0.000 0.970 183 Q CA 1.269 56.560 55.803 -0.853 0.000 0.888 183 Q CB -0.216 28.037 28.738 -0.808 0.000 0.951 183 Q HN 0.725 nan 8.270 nan 0.000 0.469 184 D N -0.903 119.282 120.400 -0.359 0.000 2.277 184 D HA -0.017 4.621 4.640 -0.003 0.000 0.209 184 D C 1.368 177.632 176.300 -0.060 0.000 0.970 184 D CA 1.224 55.187 54.000 -0.061 0.000 0.874 184 D CB 0.156 41.048 40.800 0.154 0.000 0.982 184 D HN 0.246 nan 8.370 nan 0.000 0.504 185 G N 0.065 108.812 108.800 -0.089 0.000 2.212 185 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.266 185 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.266 185 G C 0.141 175.052 174.900 0.019 0.000 0.978 185 G CA 0.630 45.712 45.100 -0.030 0.000 0.632 185 G HN 0.404 nan 8.290 nan 0.000 0.537 186 E N -0.271 119.938 120.200 0.015 0.000 2.248 186 E HA 0.541 4.889 4.350 -0.003 0.000 0.267 186 E C 0.341 176.924 176.600 -0.030 0.000 0.877 186 E CA -0.902 55.496 56.400 -0.003 0.000 0.759 186 E CB 1.666 31.353 29.700 -0.020 0.000 1.182 186 E HN 0.316 nan 8.360 nan 0.000 0.418 187 I N 3.131 123.662 120.570 -0.065 0.000 2.618 187 I HA 0.024 4.192 4.170 -0.003 0.000 0.284 187 I C 0.739 176.718 176.117 -0.230 0.000 1.146 187 I CA 0.471 61.685 61.300 -0.144 0.000 1.425 187 I CB 0.250 38.106 38.000 -0.240 0.000 1.383 187 I HN 0.049 nan 8.210 nan 0.000 0.562 188 R N 4.216 124.477 120.500 -0.399 0.000 2.750 188 R HA 0.451 4.789 4.340 -0.003 0.000 0.281 188 R C -0.708 175.393 176.300 -0.331 0.000 0.972 188 R CA -0.776 55.065 56.100 -0.432 0.000 0.912 188 R CB 2.105 32.042 30.300 -0.604 0.000 1.187 188 R HN 0.631 nan 8.270 nan 0.000 0.464 189 S N 1.183 116.789 115.700 -0.157 0.000 2.554 189 S HA 0.273 4.741 4.470 -0.003 0.000 0.278 189 S C 0.157 174.793 174.600 0.060 0.000 1.242 189 S CA -0.489 57.667 58.200 -0.073 0.000 1.051 189 S CB 0.532 63.682 63.200 -0.084 0.000 0.986 189 S HN 0.686 nan 8.310 nan 0.000 0.502 190 Y N 2.526 122.931 120.300 0.176 0.000 2.471 190 Y HA 0.455 5.003 4.550 -0.003 0.000 0.249 190 Y C -0.332 175.714 175.900 0.243 0.000 1.116 190 Y CA -0.886 57.345 58.100 0.218 0.000 1.240 190 Y CB -0.170 38.463 38.460 0.289 0.000 1.251 190 Y HN 0.621 nan 8.280 nan 0.000 0.527 191 Y N 3.300 123.277 120.300 -0.538 0.000 2.454 191 Y HA 0.524 5.072 4.550 -0.003 0.000 0.345 191 Y C -1.022 174.776 175.900 -0.169 0.000 0.970 191 Y CA -1.635 56.293 58.100 -0.286 0.000 1.204 191 Y CB -0.227 38.038 38.460 -0.325 0.000 1.122 191 Y HN 0.383 nan 8.280 nan 0.000 0.514 192 H N 4.854 123.450 119.070 -0.791 0.000 2.894 192 H HA 0.689 5.243 4.556 -0.003 0.000 0.367 192 H C -1.413 173.022 175.328 -1.488 0.000 1.144 192 H CA -0.852 54.354 56.048 -1.403 0.000 1.180 192 H CB 0.983 30.246 29.762 -0.832 0.000 1.758 192 H HN 0.536 nan 8.280 nan 0.000 0.541 193 R N 2.463 121.094 120.500 -3.115 0.000 2.725 193 R HA 0.125 4.463 4.340 -0.003 0.000 0.277 193 R C 0.051 175.339 176.300 -1.687 0.000 0.987 193 R CA -0.454 54.478 56.100 -1.946 0.000 0.901 193 R CB 1.534 30.500 30.300 -2.224 0.000 1.207 193 R HN 0.982 nan 8.270 nan 0.000 0.463 194 D N 1.978 121.930 120.400 -0.747 0.000 2.149 194 D HA -0.215 4.423 4.640 -0.003 0.000 0.198 194 D C 1.469 177.708 176.300 -0.103 0.000 0.990 194 D CA 1.339 55.181 54.000 -0.263 0.000 0.839 194 D CB -0.287 40.468 40.800 -0.075 0.000 0.948 194 D HN 0.763 nan 8.370 nan 0.000 0.460 195 W N -0.345 120.977 121.300 0.036 0.000 2.721 195 W HA 0.007 4.664 4.660 -0.004 0.000 0.245 195 W C 0.733 177.482 176.519 0.384 0.000 1.276 195 W CA -0.498 56.962 57.345 0.193 0.000 1.342 195 W CB -0.986 28.584 29.460 0.183 0.000 1.135 195 W HN -0.234 nan 8.180 nan 0.000 0.654 196 F N 2.152 121.963 119.950 -0.232 0.000 2.202 196 F HA -0.112 4.413 4.527 -0.003 0.000 0.301 196 F C 1.043 176.941 175.800 0.163 0.000 1.082 196 F CA 0.699 58.617 58.000 -0.137 0.000 1.313 196 F CB -0.998 37.744 39.000 -0.429 0.000 1.024 196 F HN -0.221 nan 8.300 nan 0.000 0.495 197 D N -1.335 119.258 120.400 0.322 0.000 2.198 197 D HA 0.014 4.652 4.640 -0.003 0.000 0.245 197 D C 0.905 177.290 176.300 0.143 0.000 1.079 197 D CA -0.331 53.807 54.000 0.231 0.000 0.854 197 D CB 1.171 42.054 40.800 0.137 0.000 1.148 197 D HN 0.003 nan 8.370 nan 0.000 0.456 198 Y N 3.676 123.985 120.300 0.016 0.000 2.036 198 Y HA -0.264 4.284 4.550 -0.003 0.000 0.273 198 Y C 1.875 177.678 175.900 -0.161 0.000 1.135 198 Y CA 2.056 60.044 58.100 -0.187 0.000 1.106 198 Y CB -0.308 38.126 38.460 -0.043 0.000 0.976 198 Y HN 0.441 nan 8.280 nan 0.000 0.483 199 D N 0.214 120.265 120.400 -0.582 0.000 2.315 199 D HA -0.223 4.415 4.640 -0.003 0.000 0.211 199 D C 1.951 178.046 176.300 -0.342 0.000 0.977 199 D CA 1.249 54.913 54.000 -0.560 0.000 0.894 199 D CB -0.537 40.115 40.800 -0.247 0.000 0.910 199 D HN 0.490 nan 8.370 nan 0.000 0.490 200 A N 0.663 123.352 122.820 -0.217 0.000 2.015 200 A HA 0.003 4.321 4.320 -0.003 0.000 0.219 200 A C 2.374 179.888 177.584 -0.118 0.000 1.163 200 A CA 0.939 52.912 52.037 -0.106 0.000 0.646 200 A CB -0.179 18.813 19.000 -0.013 0.000 0.806 200 A HN 0.257 nan 8.150 nan 0.000 0.448 201 V N 0.155 119.935 119.914 -0.224 0.000 3.645 201 V HA -0.055 4.063 4.120 -0.003 0.000 0.275 201 V C 2.181 178.153 176.094 -0.204 0.000 1.356 201 V CA 0.895 63.101 62.300 -0.156 0.000 1.051 201 V CB 0.122 31.903 31.823 -0.071 0.000 0.828 201 V HN 0.794 nan 8.190 nan 0.000 0.441 202 K N 0.377 120.507 120.400 -0.451 0.000 2.144 202 K HA -0.276 4.042 4.320 -0.003 0.000 0.209 202 K C 0.695 177.232 176.600 -0.104 0.000 1.047 202 K CA 2.368 58.454 56.287 -0.335 0.000 0.927 202 K CB -0.345 31.788 32.500 -0.612 0.000 0.716 202 K HN 0.379 nan 8.250 nan 0.000 0.454 203 D N 1.075 121.414 120.400 -0.102 0.000 2.395 203 D HA 0.094 4.732 4.640 -0.003 0.000 0.226 203 D C -0.502 175.788 176.300 -0.017 0.000 1.146 203 D CA -0.162 53.812 54.000 -0.042 0.000 0.830 203 D CB -0.128 40.647 40.800 -0.041 0.000 0.958 203 D HN 0.246 nan 8.370 nan 0.000 0.501 204 N N 0.035 118.729 118.700 -0.011 0.000 2.479 204 N HA 0.071 4.809 4.740 -0.003 0.000 0.257 204 N C -0.323 175.200 175.510 0.022 0.000 1.232 204 N CA 0.105 53.161 53.050 0.010 0.000 0.920 204 N CB 1.313 39.812 38.487 0.020 0.000 1.105 204 N HN -0.190 nan 8.380 nan 0.000 0.444 205 V N 1.518 121.447 119.914 0.023 0.000 2.398 205 V HA 0.264 4.382 4.120 -0.003 0.000 0.286 205 V C 0.001 176.114 176.094 0.033 0.000 1.026 205 V CA -0.587 61.730 62.300 0.027 0.000 0.868 205 V CB 1.514 33.351 31.823 0.023 0.000 0.982 205 V HN 0.657 nan 8.190 nan 0.000 0.443 206 T N 3.829 118.406 114.554 0.038 0.000 2.749 206 T HA 0.177 4.525 4.350 -0.003 0.000 0.295 206 T C -0.243 174.483 174.700 0.044 0.000 0.936 206 T CA -0.061 62.066 62.100 0.045 0.000 1.060 206 T CB 0.420 69.322 68.868 0.057 0.000 0.904 206 T HN 0.726 nan 8.240 nan 0.000 0.500 207 D N 2.945 123.371 120.400 0.044 0.000 2.477 207 D HA 0.195 4.833 4.640 -0.003 0.000 0.239 207 D C 1.225 177.553 176.300 0.047 0.000 1.102 207 D CA -0.744 53.281 54.000 0.041 0.000 0.901 207 D CB 0.660 41.482 40.800 0.037 0.000 1.026 207 D HN 0.376 nan 8.370 nan 0.000 0.515 208 K N 2.300 122.726 120.400 0.043 0.000 2.211 208 K HA -0.143 4.175 4.320 -0.003 0.000 0.204 208 K C 1.186 177.794 176.600 0.014 0.000 1.047 208 K CA 0.509 56.818 56.287 0.037 0.000 0.935 208 K CB 0.150 32.670 32.500 0.034 0.000 0.728 208 K HN 0.302 nan 8.250 nan 0.000 0.452 209 N N 1.413 120.124 118.700 0.018 0.000 2.250 209 N HA -0.125 4.613 4.740 -0.003 0.000 0.181 209 N C 1.763 177.294 175.510 0.036 0.000 1.017 209 N CA 0.701 53.758 53.050 0.012 0.000 0.866 209 N CB 0.133 38.630 38.487 0.018 0.000 0.985 209 N HN 0.367 nan 8.380 nan 0.000 0.429 210 E N 0.848 121.077 120.200 0.048 0.000 2.023 210 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 210 E C 2.006 178.665 176.600 0.099 0.000 1.003 210 E CA 0.899 57.337 56.400 0.065 0.000 0.809 210 E CB -0.102 29.631 29.700 0.054 0.000 0.755 210 E HN 0.073 nan 8.360 nan 0.000 0.449 211 L N 1.929 123.217 121.223 0.109 0.000 1.991 211 L HA -0.292 4.046 4.340 -0.003 0.000 0.221 211 L C 2.633 179.664 176.870 0.268 0.000 1.079 211 L CA 2.584 57.540 54.840 0.193 0.000 0.778 211 L CB -0.875 41.295 42.059 0.185 0.000 0.893 211 L HN 0.130 nan 8.230 nan 0.000 0.437 212 R N -0.956 119.612 120.500 0.114 0.000 2.112 212 R HA -0.304 4.034 4.340 -0.003 0.000 0.242 212 R C 2.387 178.792 176.300 0.176 0.000 1.137 212 R CA 2.323 58.423 56.100 -0.001 0.000 0.944 212 R CB -0.564 29.577 30.300 -0.265 0.000 0.857 212 R HN 0.570 nan 8.270 nan 0.000 0.435 213 Q N 0.111 119.991 119.800 0.133 0.000 2.124 213 Q HA -0.093 4.245 4.340 -0.003 0.000 0.202 213 Q C 1.943 178.031 176.000 0.147 0.000 0.977 213 Q CA 2.085 57.974 55.803 0.143 0.000 0.850 213 Q CB -0.319 28.483 28.738 0.106 0.000 0.901 213 Q HN 0.510 nan 8.270 nan 0.000 0.429 214 A N 0.200 123.139 122.820 0.198 0.000 1.903 214 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 214 A C 2.006 179.734 177.584 0.239 0.000 1.191 214 A CA 1.774 53.970 52.037 0.265 0.000 0.638 214 A CB -1.002 18.220 19.000 0.370 0.000 0.823 214 A HN 0.482 nan 8.150 nan 0.000 0.451 215 L N -0.296 121.042 121.223 0.190 0.000 2.093 215 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 215 L C 2.236 178.965 176.870 -0.234 0.000 1.085 215 L CA 2.278 56.938 54.840 -0.299 0.000 0.755 215 L CB -0.628 41.181 42.059 -0.418 0.000 0.904 215 L HN 0.532 nan 8.230 nan 0.000 0.435 216 E N -0.553 119.658 120.200 0.018 0.000 2.051 216 E HA -0.227 4.121 4.350 -0.003 0.000 0.192 216 E C 1.748 178.194 176.600 -0.257 0.000 0.991 216 E CA 1.453 57.865 56.400 0.019 0.000 0.799 216 E CB -0.110 29.771 29.700 0.301 0.000 0.748 216 E HN 0.543 nan 8.360 nan 0.000 0.449 217 D N -0.011 120.293 120.400 -0.161 0.000 2.144 217 D HA -0.144 4.494 4.640 -0.003 0.000 0.199 217 D C 1.993 178.181 176.300 -0.188 0.000 0.984 217 D CA 0.908 54.805 54.000 -0.172 0.000 0.834 217 D CB -0.448 40.321 40.800 -0.053 0.000 0.955 217 D HN -0.001 nan 8.370 nan 0.000 0.465 218 S N 0.182 115.748 115.700 -0.223 0.000 2.351 218 S HA -0.144 4.324 4.470 -0.003 0.000 0.220 218 S C 2.237 176.536 174.600 -0.500 0.000 1.035 218 S CA 1.285 59.269 58.200 -0.360 0.000 1.031 218 S CB -0.407 62.482 63.200 -0.518 0.000 0.928 218 S HN 0.049 nan 8.310 nan 0.000 0.433 219 V N 1.720 121.336 119.914 -0.496 0.000 2.324 219 V HA -0.208 3.910 4.120 -0.003 0.000 0.250 219 V C 2.542 178.493 176.094 -0.239 0.000 1.060 219 V CA 2.305 64.372 62.300 -0.388 0.000 1.042 219 V CB -0.789 30.851 31.823 -0.306 0.000 0.650 219 V HN 0.433 nan 8.190 nan 0.000 0.450 220 K N 0.836 121.064 120.400 -0.286 0.000 2.020 220 K HA -0.218 4.100 4.320 -0.003 0.000 0.212 220 K C 2.432 178.960 176.600 -0.120 0.000 1.050 220 K CA 2.056 58.187 56.287 -0.261 0.000 0.929 220 K CB -0.486 31.784 32.500 -0.384 0.000 0.714 220 K HN 0.666 nan 8.250 nan 0.000 0.443 221 S N -0.272 115.376 115.700 -0.086 0.000 2.402 221 S HA -0.134 4.334 4.470 -0.003 0.000 0.229 221 S C 1.497 176.055 174.600 -0.068 0.000 1.021 221 S CA 1.032 59.230 58.200 -0.003 0.000 0.974 221 S CB -0.450 62.780 63.200 0.050 0.000 0.800 221 S HN 0.330 nan 8.310 nan 0.000 0.484 222 H N 1.143 119.954 119.070 -0.432 0.000 2.556 222 H HA 0.364 4.918 4.556 -0.003 0.000 0.268 222 H C 1.174 176.348 175.328 -0.258 0.000 0.996 222 H CA 0.307 56.044 56.048 -0.519 0.000 1.157 222 H CB -0.330 29.105 29.762 -0.544 0.000 1.355 222 H HN 0.414 nan 8.280 nan 0.000 0.597 223 L N 0.254 121.418 121.223 -0.098 0.000 2.607 223 L HA 0.147 4.485 4.340 -0.003 0.000 0.228 223 L C 0.675 177.508 176.870 -0.063 0.000 1.123 223 L CA -0.221 54.516 54.840 -0.173 0.000 0.890 223 L CB -0.389 41.614 42.059 -0.094 0.000 1.103 223 L HN 0.286 nan 8.230 nan 0.000 0.468 224 M N -0.222 119.400 119.600 0.037 0.000 2.513 224 M HA 0.273 4.751 4.480 -0.003 0.000 0.341 224 M C -0.122 176.225 176.300 0.079 0.000 1.689 224 M CA 0.966 56.324 55.300 0.096 0.000 1.202 224 M CB 0.408 33.105 32.600 0.161 0.000 1.996 224 M HN 0.021 nan 8.290 nan 0.000 0.458 225 S N 1.987 117.746 115.700 0.099 0.000 2.543 225 S HA 0.403 4.871 4.470 -0.003 0.000 0.274 225 S C -0.980 173.704 174.600 0.139 0.000 1.149 225 S CA -0.783 57.489 58.200 0.120 0.000 0.866 225 S CB 1.651 64.949 63.200 0.163 0.000 1.111 225 S HN 0.797 nan 8.310 nan 0.000 0.457 226 D N 1.556 122.024 120.400 0.113 0.000 2.469 226 D HA 0.234 4.872 4.640 -0.003 0.000 0.215 226 D C 0.563 176.920 176.300 0.096 0.000 1.154 226 D CA 0.408 54.465 54.000 0.096 0.000 0.832 226 D CB 0.838 41.677 40.800 0.065 0.000 1.008 226 D HN 0.488 nan 8.370 nan 0.000 0.506 227 V N -2.636 117.353 119.914 0.125 0.000 3.126 227 V HA 0.733 4.851 4.120 -0.003 0.000 0.314 227 V C -2.830 173.355 176.094 0.152 0.000 1.138 227 V CA -2.449 59.918 62.300 0.112 0.000 1.034 227 V CB 2.005 33.885 31.823 0.094 0.000 1.075 227 V HN -0.301 nan 8.190 nan 0.000 0.442 228 P HA 0.331 nan 4.420 nan 0.000 0.268 228 P C -1.528 175.847 177.300 0.125 0.000 1.205 228 P CA 0.477 63.602 63.100 0.042 0.000 0.771 228 P CB 0.022 31.718 31.700 -0.006 0.000 0.858 229 Y N -0.129 120.227 120.300 0.093 0.000 2.588 229 Y HA 0.828 5.376 4.550 -0.003 0.000 0.343 229 Y C -0.211 175.791 175.900 0.171 0.000 1.065 229 Y CA -1.148 57.016 58.100 0.107 0.000 1.038 229 Y CB 0.983 39.504 38.460 0.101 0.000 1.297 229 Y HN 0.584 nan 8.280 nan 0.000 0.467 230 G N 0.397 109.450 108.800 0.421 0.000 3.251 230 G HA2 0.707 4.665 3.960 -0.003 0.000 0.248 230 G HA3 0.707 4.665 3.960 -0.003 0.000 0.248 230 G C -1.435 173.748 174.900 0.471 0.000 1.320 230 G CA -0.599 44.783 45.100 0.470 0.000 0.982 230 G HN 1.451 nan 8.290 nan 0.000 0.575 231 V N -2.178 118.017 119.914 0.468 0.000 2.888 231 V HA 0.685 4.803 4.120 -0.003 0.000 0.309 231 V C -0.511 175.811 176.094 0.380 0.000 1.114 231 V CA -1.101 61.402 62.300 0.338 0.000 0.940 231 V CB 1.462 33.429 31.823 0.240 0.000 1.021 231 V HN 0.691 nan 8.190 nan 0.000 0.426 232 L N 4.125 125.506 121.223 0.264 0.000 2.367 232 L HA 0.504 4.842 4.340 -0.003 0.000 0.275 232 L C -0.317 176.675 176.870 0.203 0.000 1.129 232 L CA -0.222 54.763 54.840 0.242 0.000 0.839 232 L CB 1.111 43.267 42.059 0.162 0.000 1.133 232 L HN 0.564 nan 8.230 nan 0.000 0.453 233 L N 3.251 124.609 121.223 0.225 0.000 2.471 233 L HA 0.176 4.514 4.340 -0.003 0.000 0.263 233 L C 0.889 177.862 176.870 0.171 0.000 0.985 233 L CA -0.005 54.942 54.840 0.178 0.000 0.868 233 L CB 1.939 44.123 42.059 0.208 0.000 1.203 233 L HN 0.835 nan 8.230 nan 0.000 0.429 234 S N 0.995 116.767 115.700 0.119 0.000 2.406 234 S HA 0.171 4.639 4.470 -0.003 0.000 0.224 234 S C 1.270 175.919 174.600 0.081 0.000 1.030 234 S CA 0.662 58.928 58.200 0.109 0.000 0.958 234 S CB 0.735 63.991 63.200 0.093 0.000 0.811 234 S HN 0.945 nan 8.310 nan 0.000 0.489 235 G N 0.735 109.563 108.800 0.047 0.000 2.391 235 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.204 235 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.204 235 G C 0.470 175.370 174.900 0.001 0.000 1.012 235 G CA -0.173 44.938 45.100 0.018 0.000 0.651 235 G HN 0.995 nan 8.290 nan 0.000 0.494 236 G N 0.057 108.864 108.800 0.010 0.000 2.664 236 G HA2 0.494 4.452 3.960 -0.003 0.000 0.242 236 G HA3 0.494 4.452 3.960 -0.003 0.000 0.242 236 G C 1.240 176.109 174.900 -0.051 0.000 1.225 236 G CA 0.311 45.403 45.100 -0.012 0.000 0.849 236 G HN 1.029 nan 8.290 nan 0.000 0.581 237 L N 0.123 121.292 121.223 -0.090 0.000 2.013 237 L HA -0.135 4.203 4.340 -0.003 0.000 0.212 237 L C 2.321 179.115 176.870 -0.126 0.000 1.073 237 L CA 2.640 57.394 54.840 -0.143 0.000 0.753 237 L CB -0.469 41.468 42.059 -0.204 0.000 0.890 237 L HN 0.594 nan 8.230 nan 0.000 0.432 238 D N -0.315 120.020 120.400 -0.107 0.000 2.156 238 D HA -0.230 4.408 4.640 -0.003 0.000 0.190 238 D C 2.310 178.625 176.300 0.026 0.000 0.998 238 D CA 2.170 56.134 54.000 -0.059 0.000 0.842 238 D CB -0.728 40.009 40.800 -0.105 0.000 0.974 238 D HN 0.592 nan 8.370 nan 0.000 0.447 239 S N 0.316 116.027 115.700 0.018 0.000 2.399 239 S HA -0.101 4.367 4.470 -0.003 0.000 0.231 239 S C 2.177 176.774 174.600 -0.004 0.000 1.022 239 S CA 1.266 59.486 58.200 0.033 0.000 0.983 239 S CB -0.356 62.881 63.200 0.061 0.000 0.803 239 S HN 0.072 nan 8.310 nan 0.000 0.480 240 S N 2.102 117.779 115.700 -0.039 0.000 2.356 240 S HA 0.071 4.539 4.470 -0.003 0.000 0.223 240 S C 1.831 176.368 174.600 -0.104 0.000 1.032 240 S CA 1.257 59.419 58.200 -0.062 0.000 1.005 240 S CB -0.506 62.642 63.200 -0.087 0.000 0.867 240 S HN 0.462 nan 8.310 nan 0.000 0.449 241 I N 1.710 122.180 120.570 -0.166 0.000 2.099 241 I HA -0.193 3.975 4.170 -0.003 0.000 0.239 241 I C 2.157 178.069 176.117 -0.342 0.000 1.066 241 I CA 1.289 62.394 61.300 -0.325 0.000 1.324 241 I CB -0.709 37.026 38.000 -0.441 0.000 1.037 241 I HN 0.262 nan 8.210 nan 0.000 0.401 242 I N 0.956 121.372 120.570 -0.257 0.000 2.163 242 I HA -0.265 3.903 4.170 -0.003 0.000 0.243 242 I C 2.793 178.845 176.117 -0.109 0.000 1.085 242 I CA 1.544 62.700 61.300 -0.239 0.000 1.347 242 I CB -1.443 36.460 38.000 -0.161 0.000 1.044 242 I HN 0.187 nan 8.210 nan 0.000 0.408 243 S N 0.958 116.636 115.700 -0.037 0.000 2.387 243 S HA -0.201 4.267 4.470 -0.003 0.000 0.230 243 S C 2.181 176.807 174.600 0.043 0.000 1.035 243 S CA 1.458 59.677 58.200 0.032 0.000 1.014 243 S CB -0.375 62.855 63.200 0.049 0.000 0.836 243 S HN 0.588 nan 8.310 nan 0.000 0.466 244 A N 1.367 124.192 122.820 0.008 0.000 1.855 244 A HA 0.020 4.338 4.320 -0.003 0.000 0.215 244 A C 2.066 179.734 177.584 0.139 0.000 1.191 244 A CA 1.192 53.290 52.037 0.102 0.000 0.613 244 A CB -0.702 18.370 19.000 0.120 0.000 0.829 244 A HN 0.459 nan 8.150 nan 0.000 0.442 245 I N -0.075 120.481 120.570 -0.023 0.000 2.361 245 I HA -0.211 3.957 4.170 -0.003 0.000 0.251 245 I C 2.486 178.718 176.117 0.192 0.000 1.133 245 I CA 1.589 62.942 61.300 0.089 0.000 1.413 245 I CB -0.492 37.491 38.000 -0.028 0.000 1.073 245 I HN 0.241 nan 8.210 nan 0.000 0.424 246 T N 0.455 115.074 114.554 0.107 0.000 2.701 246 T HA -0.221 4.127 4.350 -0.003 0.000 0.263 246 T C 1.905 176.718 174.700 0.188 0.000 1.040 246 T CA 1.725 63.919 62.100 0.155 0.000 1.147 246 T CB -0.199 68.754 68.868 0.143 0.000 0.865 246 T HN 0.252 nan 8.240 nan 0.000 0.426 247 K N 1.707 122.193 120.400 0.145 0.000 2.044 247 K HA -0.200 4.118 4.320 -0.003 0.000 0.210 247 K C 2.134 178.794 176.600 0.100 0.000 1.049 247 K CA 1.866 58.222 56.287 0.115 0.000 0.927 247 K CB -0.207 32.345 32.500 0.086 0.000 0.713 247 K HN 0.320 nan 8.250 nan 0.000 0.443 248 K N -0.226 120.226 120.400 0.086 0.000 1.971 248 K HA -0.227 4.091 4.320 -0.003 0.000 0.221 248 K C 1.783 178.380 176.600 -0.005 0.000 1.050 248 K CA 2.128 58.401 56.287 -0.024 0.000 0.967 248 K CB -0.635 31.771 32.500 -0.157 0.000 0.733 248 K HN 0.321 nan 8.250 nan 0.000 0.445 249 Y N 1.386 121.755 120.300 0.114 0.000 2.716 249 Y HA 0.027 4.575 4.550 -0.003 0.000 0.302 249 Y C 1.221 177.183 175.900 0.104 0.000 1.160 249 Y CA -0.265 57.892 58.100 0.095 0.000 1.362 249 Y CB -0.510 37.997 38.460 0.077 0.000 0.988 249 Y HN 0.265 nan 8.280 nan 0.000 0.546 265 P HA -0.104 nan 4.420 nan 0.000 0.218 265 P C -0.244 177.059 177.300 0.005 0.000 1.473 265 P CA 0.744 63.934 63.100 0.150 0.000 0.957 265 P CB -0.412 31.381 31.700 0.155 0.000 1.772 266 Q N 1.629 121.401 119.800 -0.048 0.000 2.465 266 Q HA 0.336 4.674 4.340 -0.003 0.000 0.237 266 Q C -1.028 174.899 176.000 -0.122 0.000 1.051 266 Q CA -0.838 54.859 55.803 -0.177 0.000 0.874 266 Q CB 0.234 28.876 28.738 -0.160 0.000 1.207 266 Q HN 0.172 nan 8.270 nan 0.000 0.508 267 L N 4.596 125.716 121.223 -0.171 0.000 2.282 267 L HA 0.380 4.718 4.340 -0.003 0.000 0.288 267 L C -0.955 175.779 176.870 -0.227 0.000 1.033 267 L CA -0.276 54.507 54.840 -0.096 0.000 0.807 267 L CB 0.976 43.022 42.059 -0.022 0.000 1.209 267 L HN 0.594 nan 8.230 nan 0.000 0.423 268 H N 2.964 122.027 119.070 -0.011 0.000 2.511 268 H HA 0.517 5.071 4.556 -0.003 0.000 0.346 268 H C -0.322 174.967 175.328 -0.065 0.000 1.128 268 H CA -0.199 55.826 56.048 -0.038 0.000 1.342 268 H CB 1.578 31.369 29.762 0.049 0.000 1.470 268 H HN 0.748 nan 8.280 nan 0.000 0.546 269 S N 2.191 117.758 115.700 -0.221 0.000 2.568 269 S HA 0.707 5.175 4.470 -0.003 0.000 0.293 269 S C -1.116 173.118 174.600 -0.609 0.000 1.089 269 S CA -0.827 57.315 58.200 -0.097 0.000 0.945 269 S CB 1.538 64.827 63.200 0.148 0.000 1.077 269 S HN 0.364 nan 8.310 nan 0.000 0.485 270 F N 0.010 120.035 119.950 0.124 0.000 2.578 270 F HA 0.862 5.387 4.527 -0.003 0.000 0.311 270 F C 0.165 176.010 175.800 0.074 0.000 1.094 270 F CA -0.656 57.355 58.000 0.019 0.000 0.923 270 F CB 2.339 41.348 39.000 0.015 0.000 1.230 270 F HN 1.035 nan 8.300 nan 0.000 0.450 271 A N 1.555 124.491 122.820 0.193 0.000 2.520 271 A HA 0.785 5.103 4.320 -0.003 0.000 0.298 271 A C -2.049 175.621 177.584 0.144 0.000 1.051 271 A CA -0.834 51.321 52.037 0.197 0.000 0.690 271 A CB 1.841 21.009 19.000 0.280 0.000 1.281 271 A HN 0.756 nan 8.150 nan 0.000 0.402 272 V N 1.221 121.230 119.914 0.158 0.000 2.680 272 V HA 0.981 5.099 4.120 -0.003 0.000 0.309 272 V C 0.163 176.398 176.094 0.235 0.000 1.052 272 V CA 0.745 63.150 62.300 0.174 0.000 0.908 272 V CB 1.956 33.851 31.823 0.120 0.000 1.001 272 V HN 2.083 nan 8.190 nan 0.000 0.431 273 G N 4.415 113.399 108.800 0.307 0.000 2.466 273 G HA2 0.397 4.355 3.960 -0.003 0.000 0.291 273 G HA3 0.397 4.355 3.960 -0.003 0.000 0.291 273 G C -1.837 173.104 174.900 0.069 0.000 1.460 273 G CA -0.937 44.301 45.100 0.229 0.000 0.791 273 G HN 0.791 nan 8.290 nan 0.000 0.505 274 L N 1.509 122.644 121.223 -0.148 0.000 2.371 274 L HA 0.310 4.648 4.340 -0.003 0.000 0.272 274 L C -1.732 174.980 176.870 -0.264 0.000 1.124 274 L CA -1.525 53.093 54.840 -0.369 0.000 0.816 274 L CB 1.377 43.209 42.059 -0.378 0.000 1.129 274 L HN 0.250 nan 8.230 nan 0.000 0.448 275 P HA -0.090 nan 4.420 nan 0.000 0.249 275 P C 0.655 177.775 177.300 -0.301 0.000 1.140 275 P CA 0.837 63.565 63.100 -0.620 0.000 0.803 275 P CB -0.061 31.345 31.700 -0.490 0.000 0.745 276 G N 2.319 110.999 108.800 -0.201 0.000 2.182 276 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.248 276 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.248 276 G C 0.384 175.280 174.900 -0.006 0.000 1.042 276 G CA 0.115 45.182 45.100 -0.056 0.000 0.775 276 G HN 0.595 nan 8.290 nan 0.000 0.501 277 S N 0.118 115.823 115.700 0.008 0.000 2.641 277 S HA 0.500 4.968 4.470 -0.003 0.000 0.251 277 S C -0.347 174.296 174.600 0.072 0.000 1.332 277 S CA -0.252 57.977 58.200 0.049 0.000 0.968 277 S CB 0.787 64.025 63.200 0.063 0.000 0.987 277 S HN 0.198 nan 8.310 nan 0.000 0.587 278 P HA 0.055 nan 4.420 nan 0.000 0.216 278 P C 0.785 178.131 177.300 0.076 0.000 1.156 278 P CA 0.792 63.939 63.100 0.078 0.000 0.855 278 P CB -0.168 31.582 31.700 0.084 0.000 0.786 279 D N -0.114 120.340 120.400 0.090 0.000 2.205 279 D HA -0.179 4.459 4.640 -0.003 0.000 0.190 279 D C 2.073 178.428 176.300 0.092 0.000 1.002 279 D CA 1.086 55.142 54.000 0.093 0.000 0.848 279 D CB -0.964 39.904 40.800 0.114 0.000 0.975 279 D HN -0.152 nan 8.370 nan 0.000 0.449 280 L N 0.991 122.282 121.223 0.113 0.000 2.058 280 L HA -0.272 4.066 4.340 -0.003 0.000 0.226 280 L C 2.285 179.216 176.870 0.102 0.000 1.089 280 L CA 1.879 56.800 54.840 0.134 0.000 0.799 280 L CB -0.648 41.504 42.059 0.155 0.000 0.900 280 L HN 0.090 nan 8.230 nan 0.000 0.442 281 K N -1.828 118.616 120.400 0.074 0.000 2.057 281 K HA -0.153 4.165 4.320 -0.003 0.000 0.207 281 K C 2.024 178.636 176.600 0.020 0.000 1.049 281 K CA 1.235 57.549 56.287 0.046 0.000 0.931 281 K CB -0.185 32.341 32.500 0.043 0.000 0.714 281 K HN 0.412 nan 8.250 nan 0.000 0.440 282 A N 1.122 123.957 122.820 0.025 0.000 1.902 282 A HA -0.134 4.183 4.320 -0.003 0.000 0.217 282 A C 2.303 179.872 177.584 -0.025 0.000 1.181 282 A CA 1.864 53.905 52.037 0.006 0.000 0.623 282 A CB -0.743 18.268 19.000 0.018 0.000 0.818 282 A HN 0.388 nan 8.150 nan 0.000 0.443 283 A N -0.779 122.032 122.820 -0.015 0.000 1.892 283 A HA -0.273 4.045 4.320 -0.003 0.000 0.218 283 A C 2.166 179.592 177.584 -0.263 0.000 1.188 283 A CA 2.344 54.340 52.037 -0.069 0.000 0.631 283 A CB -0.651 18.382 19.000 0.055 0.000 0.822 283 A HN 0.573 nan 8.150 nan 0.000 0.447 284 Q N -0.096 119.578 119.800 -0.210 0.000 2.061 284 Q HA -0.221 4.117 4.340 -0.003 0.000 0.204 284 Q C 1.882 177.768 176.000 -0.191 0.000 0.984 284 Q CA 2.410 58.054 55.803 -0.265 0.000 0.846 284 Q CB -0.404 28.292 28.738 -0.069 0.000 0.902 284 Q HN 0.754 nan 8.270 nan 0.000 0.421 285 E N -1.172 118.970 120.200 -0.096 0.000 2.070 285 E HA -0.192 4.156 4.350 -0.003 0.000 0.197 285 E C 1.878 178.455 176.600 -0.039 0.000 1.004 285 E CA 1.676 58.048 56.400 -0.047 0.000 0.805 285 E CB -0.021 29.668 29.700 -0.018 0.000 0.744 285 E HN 0.247 nan 8.360 nan 0.000 0.451 286 V N 0.742 120.611 119.914 -0.075 0.000 2.548 286 V HA -0.176 3.942 4.120 -0.003 0.000 0.249 286 V C 2.207 178.264 176.094 -0.061 0.000 1.055 286 V CA 1.448 63.722 62.300 -0.044 0.000 1.065 286 V CB -0.523 31.262 31.823 -0.062 0.000 0.681 286 V HN 0.313 nan 8.190 nan 0.000 0.462 287 A N 0.394 123.083 122.820 -0.219 0.000 1.940 287 A HA -0.275 4.043 4.320 -0.003 0.000 0.219 287 A C 2.059 179.561 177.584 -0.136 0.000 1.176 287 A CA 2.303 54.188 52.037 -0.253 0.000 0.631 287 A CB -0.792 17.837 19.000 -0.619 0.000 0.814 287 A HN 0.688 nan 8.150 nan 0.000 0.446 288 N N -1.693 116.938 118.700 -0.115 0.000 2.028 288 N HA -0.212 4.526 4.740 -0.003 0.000 0.194 288 N C 1.845 177.338 175.510 -0.029 0.000 1.050 288 N CA 1.451 54.460 53.050 -0.067 0.000 0.848 288 N CB -0.352 38.107 38.487 -0.048 0.000 1.038 288 N HN 0.752 nan 8.380 nan 0.000 0.423 289 H N 1.153 120.183 119.070 -0.067 0.000 2.252 289 H HA -0.086 4.468 4.556 -0.003 0.000 0.292 289 H C 2.065 177.370 175.328 -0.038 0.000 1.082 289 H CA 1.695 57.718 56.048 -0.041 0.000 1.229 289 H CB -0.266 29.480 29.762 -0.025 0.000 1.353 289 H HN 0.121 nan 8.280 nan 0.000 0.488 290 L N -0.264 121.054 121.223 0.158 0.000 2.265 290 L HA -0.034 4.304 4.340 -0.003 0.000 0.215 290 L C 1.112 177.970 176.870 -0.020 0.000 1.117 290 L CA 0.616 55.511 54.840 0.092 0.000 0.782 290 L CB -0.533 41.574 42.059 0.081 0.000 0.914 290 L HN 0.771 nan 8.230 nan 0.000 0.441 291 G N 1.105 109.869 108.800 -0.060 0.000 2.370 291 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.295 291 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.295 291 G C 0.065 174.899 174.900 -0.111 0.000 1.045 291 G CA 0.581 45.625 45.100 -0.093 0.000 1.199 291 G HN 0.279 nan 8.290 nan 0.000 0.513 292 T N -1.131 113.349 114.554 -0.123 0.000 2.950 292 T HA 0.579 4.927 4.350 -0.003 0.000 0.288 292 T C 0.545 175.099 174.700 -0.243 0.000 1.035 292 T CA -0.242 61.761 62.100 -0.161 0.000 1.028 292 T CB 1.563 70.377 68.868 -0.091 0.000 1.109 292 T HN 0.710 nan 8.240 nan 0.000 0.514 293 V N 4.263 123.936 119.914 -0.401 0.000 2.338 293 V HA 0.222 4.340 4.120 -0.003 0.000 0.255 293 V C 0.144 175.907 176.094 -0.553 0.000 1.082 293 V CA -0.423 61.564 62.300 -0.522 0.000 0.951 293 V CB -0.839 30.496 31.823 -0.813 0.000 1.102 293 V HN 0.810 nan 8.190 nan 0.000 0.489 294 H N 4.492 123.230 119.070 -0.553 0.000 2.582 294 H HA 0.404 4.958 4.556 -0.003 0.000 0.345 294 H C -0.155 174.700 175.328 -0.787 0.000 1.104 294 H CA -0.127 55.596 56.048 -0.542 0.000 1.390 294 H CB 0.466 30.051 29.762 -0.295 0.000 1.461 294 H HN 0.658 nan 8.280 nan 0.000 0.551 295 H N 3.715 122.184 119.070 -1.002 0.000 2.727 295 H HA 0.121 4.675 4.556 -0.003 0.000 0.330 295 H C -0.600 174.320 175.328 -0.680 0.000 0.986 295 H CA -0.627 55.016 56.048 -0.675 0.000 1.251 295 H CB 1.337 30.803 29.762 -0.493 0.000 1.493 295 H HN 0.677 nan 8.280 nan 0.000 0.515 296 E N 4.804 124.804 120.200 -0.332 0.000 2.042 296 E HA 0.263 4.611 4.350 -0.003 0.000 0.260 296 E C -0.624 175.775 176.600 -0.334 0.000 0.975 296 E CA -0.496 55.769 56.400 -0.225 0.000 0.799 296 E CB 0.174 29.793 29.700 -0.135 0.000 1.131 296 E HN 0.478 nan 8.360 nan 0.000 0.423 297 I N 4.284 124.759 120.570 -0.159 0.000 2.496 297 I HA 0.152 4.320 4.170 -0.003 0.000 0.285 297 I C 0.095 176.169 176.117 -0.072 0.000 1.080 297 I CA 0.024 61.247 61.300 -0.129 0.000 1.404 297 I CB 0.573 38.574 38.000 0.002 0.000 1.403 297 I HN 0.592 nan 8.210 nan 0.000 0.539 298 H N 5.745 124.862 119.070 0.078 0.000 2.569 298 H HA 0.593 5.147 4.556 -0.003 0.000 0.357 298 H C -1.000 174.402 175.328 0.124 0.000 1.153 298 H CA -0.803 55.284 56.048 0.065 0.000 1.193 298 H CB 2.061 31.819 29.762 -0.007 0.000 1.602 298 H HN 0.495 nan 8.280 nan 0.000 0.523 299 F N -0.803 119.191 119.950 0.073 0.000 2.588 299 F HA 0.530 5.055 4.527 -0.004 0.000 0.310 299 F C -0.461 175.308 175.800 -0.051 0.000 1.082 299 F CA -0.938 57.045 58.000 -0.028 0.000 0.929 299 F CB 1.479 40.416 39.000 -0.104 0.000 1.254 299 F HN 0.336 nan 8.300 nan 0.000 0.455 300 T N 1.817 116.350 114.554 -0.035 0.000 2.849 300 T HA 0.185 4.533 4.350 -0.003 0.000 0.284 300 T C 0.950 175.588 174.700 -0.103 0.000 1.004 300 T CA -0.328 61.705 62.100 -0.113 0.000 1.021 300 T CB 1.742 70.611 68.868 0.001 0.000 1.013 300 T HN 0.689 nan 8.240 nan 0.000 0.527 301 V N 1.985 121.849 119.914 -0.082 0.000 2.307 301 V HA -0.110 4.008 4.120 -0.003 0.000 0.245 301 V C 2.618 178.834 176.094 0.204 0.000 1.045 301 V CA 1.945 64.292 62.300 0.078 0.000 1.024 301 V CB -0.501 31.379 31.823 0.095 0.000 0.651 301 V HN 0.812 nan 8.190 nan 0.000 0.449 302 Q N 0.232 120.112 119.800 0.133 0.000 2.197 302 Q HA -0.255 4.083 4.340 -0.003 0.000 0.207 302 Q C 2.004 178.101 176.000 0.162 0.000 0.984 302 Q CA 2.252 58.139 55.803 0.139 0.000 0.869 302 Q CB -0.285 28.508 28.738 0.091 0.000 0.906 302 Q HN 0.736 nan 8.270 nan 0.000 0.426 303 E N -1.576 118.721 120.200 0.163 0.000 2.047 303 E HA -0.089 4.259 4.350 -0.003 0.000 0.191 303 E C 1.834 178.559 176.600 0.208 0.000 0.987 303 E CA 0.850 57.355 56.400 0.176 0.000 0.799 303 E CB -0.416 29.394 29.700 0.183 0.000 0.752 303 E HN 0.557 nan 8.360 nan 0.000 0.449 304 G N 1.276 110.235 108.800 0.265 0.000 2.446 304 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.217 304 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.217 304 G C 1.567 176.721 174.900 0.424 0.000 1.168 304 G CA 0.643 45.835 45.100 0.152 0.000 0.771 304 G HN 0.077 nan 8.290 nan 0.000 0.551 305 L N 0.629 122.131 121.223 0.466 0.000 1.989 305 L HA -0.084 4.254 4.340 -0.003 0.000 0.211 305 L C 2.280 179.291 176.870 0.235 0.000 1.071 305 L CA 1.367 56.422 54.840 0.357 0.000 0.749 305 L CB -0.535 41.686 42.059 0.270 0.000 0.890 305 L HN 0.106 nan 8.230 nan 0.000 0.431 306 D N 0.129 120.647 120.400 0.195 0.000 2.403 306 D HA -0.092 4.546 4.640 -0.003 0.000 0.227 306 D C 1.631 178.018 176.300 0.146 0.000 0.995 306 D CA 1.101 55.190 54.000 0.149 0.000 0.928 306 D CB 0.141 41.017 40.800 0.127 0.000 0.887 306 D HN 0.355 nan 8.370 nan 0.000 0.529 307 A N -0.049 122.867 122.820 0.160 0.000 2.390 307 A HA 0.110 4.428 4.320 -0.003 0.000 0.232 307 A C 1.931 179.523 177.584 0.014 0.000 1.233 307 A CA -0.291 51.813 52.037 0.112 0.000 0.907 307 A CB 0.158 19.233 19.000 0.125 0.000 0.967 307 A HN 0.013 nan 8.150 nan 0.000 0.512 308 I N 0.348 120.970 120.570 0.087 0.000 2.118 308 I HA -0.272 3.896 4.170 -0.003 0.000 0.241 308 I C 2.503 178.616 176.117 -0.007 0.000 1.070 308 I CA 1.780 63.108 61.300 0.046 0.000 1.327 308 I CB -1.087 36.985 38.000 0.121 0.000 1.034 308 I HN 0.449 nan 8.210 nan 0.000 0.405 309 R N 0.677 121.191 120.500 0.023 0.000 2.094 309 R HA -0.221 4.117 4.340 -0.003 0.000 0.239 309 R C 2.091 178.388 176.300 -0.006 0.000 1.137 309 R CA 2.091 58.192 56.100 0.003 0.000 0.943 309 R CB -0.219 30.077 30.300 -0.007 0.000 0.850 309 R HN 0.384 nan 8.270 nan 0.000 0.433 310 D N -0.468 119.928 120.400 -0.008 0.000 2.149 310 D HA -0.143 4.495 4.640 -0.003 0.000 0.198 310 D C 1.853 178.136 176.300 -0.028 0.000 0.990 310 D CA 1.450 55.481 54.000 0.051 0.000 0.839 310 D CB 0.071 40.939 40.800 0.113 0.000 0.948 310 D HN 0.125 nan 8.370 nan 0.000 0.460 311 V N 1.418 121.163 119.914 -0.282 0.000 2.427 311 V HA -0.199 3.919 4.120 -0.003 0.000 0.248 311 V C 2.527 178.587 176.094 -0.056 0.000 1.051 311 V CA 0.929 63.039 62.300 -0.317 0.000 1.048 311 V CB -0.219 31.401 31.823 -0.339 0.000 0.666 311 V HN 0.208 nan 8.190 nan 0.000 0.456 312 I N -1.002 119.565 120.570 -0.005 0.000 2.252 312 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 312 I C 2.406 178.652 176.117 0.215 0.000 1.102 312 I CA 2.020 63.384 61.300 0.107 0.000 1.385 312 I CB -0.391 37.677 38.000 0.113 0.000 1.064 312 I HN 0.358 nan 8.210 nan 0.000 0.414 313 Y N 1.117 121.394 120.300 -0.038 0.000 2.165 313 Y HA -0.323 4.226 4.550 -0.003 0.000 0.286 313 Y C 2.837 178.687 175.900 -0.083 0.000 1.155 313 Y CA 1.745 59.782 58.100 -0.104 0.000 1.164 313 Y CB -0.069 38.225 38.460 -0.276 0.000 0.978 313 Y HN 0.202 nan 8.280 nan 0.000 0.513 314 H N -0.710 118.298 119.070 -0.103 0.000 2.343 314 H HA -0.095 4.460 4.556 -0.003 0.000 0.303 314 H C 2.063 177.337 175.328 -0.089 0.000 1.068 314 H CA 1.702 57.630 56.048 -0.198 0.000 1.359 314 H CB 0.125 29.783 29.762 -0.172 0.000 1.402 314 H HN 0.325 nan 8.280 nan 0.000 0.515 315 I N 0.846 121.464 120.570 0.080 0.000 2.928 315 I HA -0.103 4.065 4.170 -0.003 0.000 0.266 315 I C 0.386 176.541 176.117 0.062 0.000 1.234 315 I CA 0.410 61.749 61.300 0.065 0.000 1.483 315 I CB -1.047 36.982 38.000 0.048 0.000 1.097 315 I HN 0.237 nan 8.210 nan 0.000 0.455 316 E N 1.518 121.785 120.200 0.112 0.000 2.271 316 E HA -0.209 4.139 4.350 -0.003 0.000 0.223 316 E C 0.275 177.048 176.600 0.288 0.000 1.223 316 E CA 0.656 57.121 56.400 0.109 0.000 0.704 316 E CB -1.718 27.819 29.700 -0.273 0.000 1.194 316 E HN 0.474 nan 8.360 nan 0.000 0.375 317 T N -1.301 113.474 114.554 0.368 0.000 2.821 317 T HA 0.514 4.862 4.350 -0.003 0.000 0.306 317 T C -0.653 174.052 174.700 0.008 0.000 1.313 317 T CA -0.389 61.733 62.100 0.037 0.000 1.012 317 T CB 0.986 69.771 68.868 -0.140 0.000 1.298 317 T HN 0.275 nan 8.240 nan 0.000 0.502 318 Y N 0.259 120.410 120.300 -0.248 0.000 2.500 318 Y HA 0.493 5.042 4.550 -0.003 0.000 0.246 318 Y C 0.373 176.249 175.900 -0.039 0.000 1.146 318 Y CA -0.959 57.043 58.100 -0.163 0.000 1.230 318 Y CB -0.484 37.756 38.460 -0.366 0.000 1.214 318 Y HN 0.530 nan 8.280 nan 0.000 0.526 319 D N 1.320 121.616 120.400 -0.175 0.000 2.451 319 D HA -0.019 4.619 4.640 -0.003 0.000 0.254 319 D C 1.163 177.505 176.300 0.070 0.000 1.204 319 D CA 0.377 54.342 54.000 -0.059 0.000 0.896 319 D CB 1.399 42.126 40.800 -0.122 0.000 1.136 319 D HN 0.102 nan 8.370 nan 0.000 0.499 320 V N 3.504 123.515 119.914 0.161 0.000 2.332 320 V HA -0.266 3.852 4.120 -0.003 0.000 0.248 320 V C 2.348 178.525 176.094 0.139 0.000 1.055 320 V CA 2.175 64.630 62.300 0.258 0.000 1.038 320 V CB -0.613 31.337 31.823 0.211 0.000 0.651 320 V HN 0.711 nan 8.190 nan 0.000 0.450 321 T N -0.830 113.771 114.554 0.080 0.000 2.737 321 T HA -0.167 4.181 4.350 -0.003 0.000 0.265 321 T C 1.977 176.711 174.700 0.058 0.000 1.038 321 T CA 2.004 64.139 62.100 0.059 0.000 1.144 321 T CB -0.319 68.572 68.868 0.037 0.000 0.866 321 T HN 0.534 nan 8.240 nan 0.000 0.434 322 T N 2.123 116.703 114.554 0.043 0.000 2.708 322 T HA 0.017 4.365 4.350 -0.003 0.000 0.266 322 T C 1.963 176.671 174.700 0.015 0.000 1.037 322 T CA 0.959 63.080 62.100 0.035 0.000 1.146 322 T CB -0.404 68.470 68.868 0.010 0.000 0.865 322 T HN 0.299 nan 8.240 nan 0.000 0.435 323 I N 0.445 120.987 120.570 -0.047 0.000 2.286 323 I HA -0.175 3.993 4.170 -0.003 0.000 0.248 323 I C 2.794 178.902 176.117 -0.015 0.000 1.115 323 I CA 1.234 62.456 61.300 -0.130 0.000 1.392 323 I CB -0.283 37.440 38.000 -0.463 0.000 1.065 323 I HN 0.135 nan 8.210 nan 0.000 0.418 324 R N 0.619 121.143 120.500 0.040 0.000 2.082 324 R HA -0.185 4.153 4.340 -0.003 0.000 0.234 324 R C 2.420 178.919 176.300 0.332 0.000 1.136 324 R CA 1.857 58.056 56.100 0.166 0.000 0.935 324 R CB -0.529 29.831 30.300 0.100 0.000 0.842 324 R HN 0.372 nan 8.270 nan 0.000 0.430 325 A N 0.094 123.038 122.820 0.207 0.000 1.968 325 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 325 A C 2.135 179.806 177.584 0.144 0.000 1.169 325 A CA 1.462 53.613 52.037 0.190 0.000 0.638 325 A CB -0.210 18.874 19.000 0.139 0.000 0.812 325 A HN 0.252 nan 8.150 nan 0.000 0.446 326 S N -0.195 115.573 115.700 0.113 0.000 2.402 326 S HA -0.112 4.356 4.470 -0.003 0.000 0.229 326 S C 2.001 176.649 174.600 0.079 0.000 1.021 326 S CA 1.591 59.842 58.200 0.086 0.000 0.974 326 S CB -0.506 62.726 63.200 0.053 0.000 0.800 326 S HN 0.704 nan 8.310 nan 0.000 0.484 327 T N 3.116 117.722 114.554 0.086 0.000 2.607 327 T HA -0.096 4.252 4.350 -0.003 0.000 0.267 327 T C -0.611 173.980 174.700 -0.182 0.000 1.049 327 T CA 1.701 63.805 62.100 0.007 0.000 1.162 327 T CB -1.696 67.258 68.868 0.143 0.000 0.863 327 T HN 0.386 nan 8.240 nan 0.000 0.424 328 P HA -0.054 nan 4.420 nan 0.000 0.215 328 P C 1.678 178.838 177.300 -0.233 0.000 1.153 328 P CA 1.289 64.050 63.100 -0.566 0.000 0.853 328 P CB -0.217 31.309 31.700 -0.290 0.000 0.788 329 M N -2.252 117.316 119.600 -0.054 0.000 2.117 329 M HA -0.201 4.277 4.480 -0.003 0.000 0.262 329 M C 2.401 178.727 176.300 0.044 0.000 1.065 329 M CA 1.905 57.214 55.300 0.015 0.000 1.114 329 M CB -0.723 31.917 32.600 0.068 0.000 1.361 329 M HN -0.094 nan 8.290 nan 0.000 0.408 330 Y N 0.831 121.100 120.300 -0.052 0.000 2.200 330 Y HA -0.199 4.349 4.550 -0.003 0.000 0.290 330 Y C 1.798 177.697 175.900 -0.002 0.000 1.137 330 Y CA 1.592 59.716 58.100 0.040 0.000 1.163 330 Y CB -0.314 38.175 38.460 0.049 0.000 0.988 330 Y HN 0.095 nan 8.280 nan 0.000 0.518 331 L N -0.108 121.072 121.223 -0.073 0.000 2.083 331 L HA -0.245 4.093 4.340 -0.003 0.000 0.209 331 L C 2.732 179.393 176.870 -0.349 0.000 1.083 331 L CA 1.846 56.517 54.840 -0.283 0.000 0.752 331 L CB -0.511 41.358 42.059 -0.316 0.000 0.899 331 L HN 0.414 nan 8.230 nan 0.000 0.433 332 M N -0.694 118.760 119.600 -0.243 0.000 2.086 332 M HA -0.244 4.234 4.480 -0.003 0.000 0.261 332 M C 2.540 178.667 176.300 -0.288 0.000 1.067 332 M CA 2.146 57.328 55.300 -0.196 0.000 1.116 332 M CB -0.082 32.460 32.600 -0.097 0.000 1.348 332 M HN 0.203 nan 8.290 nan 0.000 0.407 333 S N 0.023 115.562 115.700 -0.269 0.000 2.419 333 S HA -0.196 4.272 4.470 -0.003 0.000 0.233 333 S C 2.065 176.404 174.600 -0.434 0.000 1.016 333 S CA 1.488 59.538 58.200 -0.250 0.000 0.974 333 S CB -0.474 62.705 63.200 -0.035 0.000 0.786 333 S HN 0.618 nan 8.310 nan 0.000 0.492 334 R N 0.245 120.247 120.500 -0.830 0.000 2.073 334 R HA -0.001 4.337 4.340 -0.003 0.000 0.229 334 R C 2.335 178.224 176.300 -0.685 0.000 1.120 334 R CA 1.458 56.780 56.100 -1.297 0.000 0.967 334 R CB -0.205 28.977 30.300 -1.863 0.000 0.862 334 R HN 0.295 nan 8.270 nan 0.000 0.436 335 K N 0.404 120.510 120.400 -0.491 0.000 2.057 335 K HA -0.066 4.252 4.320 -0.003 0.000 0.207 335 K C 1.961 178.378 176.600 -0.305 0.000 1.049 335 K CA 1.523 57.618 56.287 -0.320 0.000 0.931 335 K CB -0.084 32.291 32.500 -0.208 0.000 0.714 335 K HN 0.175 nan 8.250 nan 0.000 0.440 336 I N 0.473 120.799 120.570 -0.406 0.000 2.226 336 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 336 I C 2.189 178.117 176.117 -0.315 0.000 1.100 336 I CA 1.056 62.043 61.300 -0.522 0.000 1.374 336 I CB -0.228 37.347 38.000 -0.709 0.000 1.057 336 I HN 0.071 nan 8.210 nan 0.000 0.413 337 K N 1.723 121.978 120.400 -0.243 0.000 2.148 337 K HA -0.030 4.288 4.320 -0.003 0.000 0.204 337 K C 2.040 178.561 176.600 -0.132 0.000 1.050 337 K CA 1.467 57.673 56.287 -0.135 0.000 0.942 337 K CB -0.367 32.110 32.500 -0.040 0.000 0.724 337 K HN 0.258 nan 8.250 nan 0.000 0.446 338 A N 0.143 122.853 122.820 -0.184 0.000 1.972 338 A HA -0.131 4.187 4.320 -0.003 0.000 0.219 338 A C 2.095 179.603 177.584 -0.126 0.000 1.169 338 A CA 1.762 53.710 52.037 -0.149 0.000 0.635 338 A CB -0.463 18.430 19.000 -0.179 0.000 0.810 338 A HN 0.425 nan 8.150 nan 0.000 0.446 339 M N -1.108 118.401 119.600 -0.152 0.000 2.659 339 M HA 0.196 4.674 4.480 -0.003 0.000 0.243 339 M C 1.150 177.373 176.300 -0.127 0.000 1.111 339 M CA 1.149 56.361 55.300 -0.147 0.000 1.070 339 M CB 0.063 32.556 32.600 -0.178 0.000 1.525 339 M HN 0.680 nan 8.290 nan 0.000 0.517 340 G N 0.412 109.148 108.800 -0.106 0.000 2.141 340 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.242 340 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.242 340 G C -0.059 174.801 174.900 -0.066 0.000 0.982 340 G CA -0.101 44.956 45.100 -0.072 0.000 0.662 340 G HN 0.362 nan 8.290 nan 0.000 0.527 341 I N 0.451 120.963 120.570 -0.098 0.000 2.441 341 I HA 0.268 4.436 4.170 -0.003 0.000 0.287 341 I C 1.276 177.369 176.117 -0.040 0.000 1.049 341 I CA 0.018 61.278 61.300 -0.065 0.000 1.381 341 I CB 1.282 39.212 38.000 -0.115 0.000 1.409 341 I HN 0.114 nan 8.210 nan 0.000 0.523 342 K N 5.064 125.478 120.400 0.024 0.000 2.354 342 K HA 0.291 4.609 4.320 -0.003 0.000 0.194 342 K C 0.289 176.924 176.600 0.059 0.000 1.038 342 K CA 0.309 56.620 56.287 0.040 0.000 1.052 342 K CB 0.815 33.350 32.500 0.059 0.000 0.861 342 K HN 0.483 nan 8.250 nan 0.000 0.535 343 M N 1.454 121.107 119.600 0.090 0.000 2.470 343 M HA 0.242 4.720 4.480 -0.003 0.000 0.285 343 M C -1.991 174.392 176.300 0.138 0.000 1.213 343 M CA -0.888 54.476 55.300 0.107 0.000 0.901 343 M CB 2.411 35.093 32.600 0.138 0.000 1.718 343 M HN -0.119 nan 8.290 nan 0.000 0.469 344 V N 1.794 121.770 119.914 0.103 0.000 2.925 344 V HA 0.695 4.813 4.120 -0.003 0.000 0.311 344 V C -1.592 174.566 176.094 0.107 0.000 1.104 344 V CA -0.931 61.444 62.300 0.125 0.000 0.954 344 V CB 2.079 33.946 31.823 0.073 0.000 1.022 344 V HN 0.832 nan 8.190 nan 0.000 0.427 345 L N 3.731 125.026 121.223 0.119 0.000 2.307 345 L HA 0.842 5.180 4.340 -0.003 0.000 0.282 345 L C 0.537 177.459 176.870 0.087 0.000 1.051 345 L CA 0.170 55.054 54.840 0.075 0.000 0.804 345 L CB 1.731 43.803 42.059 0.021 0.000 1.197 345 L HN 1.061 nan 8.230 nan 0.000 0.431 346 S N 0.640 116.387 115.700 0.079 0.000 2.599 346 S HA 0.654 5.122 4.470 -0.003 0.000 0.294 346 S C 0.684 175.351 174.600 0.113 0.000 1.094 346 S CA -0.134 58.123 58.200 0.096 0.000 0.931 346 S CB 1.751 65.013 63.200 0.103 0.000 1.093 346 S HN 0.718 nan 8.310 nan 0.000 0.488 347 G N 0.273 109.157 108.800 0.139 0.000 2.985 347 G HA2 0.152 4.110 3.960 -0.003 0.000 0.209 347 G HA3 0.152 4.110 3.960 -0.003 0.000 0.209 347 G C 0.236 175.239 174.900 0.171 0.000 1.165 347 G CA -0.241 44.994 45.100 0.224 0.000 0.776 347 G HN 0.743 nan 8.290 nan 0.000 0.541 348 E N -0.202 120.079 120.200 0.136 0.000 2.465 348 E HA 0.381 4.729 4.350 -0.003 0.000 0.260 348 E C 1.379 178.040 176.600 0.101 0.000 0.980 348 E CA 1.412 57.868 56.400 0.095 0.000 0.927 348 E CB 0.272 30.037 29.700 0.107 0.000 0.934 348 E HN 0.240 nan 8.360 nan 0.000 0.459 349 G N 2.282 111.083 108.800 0.002 0.000 2.307 349 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.210 349 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.210 349 G C 1.280 176.041 174.900 -0.231 0.000 1.005 349 G CA 0.470 45.560 45.100 -0.018 0.000 0.634 349 G HN 0.565 nan 8.290 nan 0.000 0.496 350 S N 0.700 116.023 115.700 -0.629 0.000 2.369 350 S HA -0.210 4.258 4.470 -0.003 0.000 0.225 350 S C 1.999 176.341 174.600 -0.431 0.000 1.043 350 S CA 2.471 60.080 58.200 -0.984 0.000 1.074 350 S CB -0.475 61.971 63.200 -1.257 0.000 0.962 350 S HN 0.566 nan 8.310 nan 0.000 0.433 351 D N 0.547 120.692 120.400 -0.424 0.000 2.103 351 D HA -0.142 4.496 4.640 -0.003 0.000 0.190 351 D C 1.994 177.891 176.300 -0.673 0.000 0.997 351 D CA 1.627 55.288 54.000 -0.565 0.000 0.833 351 D CB -0.643 39.806 40.800 -0.584 0.000 0.961 351 D HN 0.500 nan 8.370 nan 0.000 0.447 352 E N 0.490 120.413 120.200 -0.462 0.000 2.086 352 E HA -0.150 4.198 4.350 -0.003 0.000 0.200 352 E C 2.304 178.655 176.600 -0.415 0.000 1.012 352 E CA 0.570 56.771 56.400 -0.331 0.000 0.812 352 E CB -0.281 29.363 29.700 -0.094 0.000 0.743 352 E HN 0.078 nan 8.360 nan 0.000 0.453 353 V N -0.400 119.259 119.914 -0.425 0.000 2.358 353 V HA -0.186 3.932 4.120 -0.003 0.000 0.246 353 V C 1.466 177.060 176.094 -0.834 0.000 1.047 353 V CA 1.575 63.512 62.300 -0.605 0.000 1.035 353 V CB -0.299 31.143 31.823 -0.635 0.000 0.658 353 V HN 0.226 nan 8.190 nan 0.000 0.452 354 F N 0.104 119.788 119.950 -0.443 0.000 2.749 354 F HA 0.460 4.985 4.527 -0.003 0.000 0.300 354 F C 1.617 177.046 175.800 -0.619 0.000 1.103 354 F CA 0.494 58.237 58.000 -0.429 0.000 1.342 354 F CB -0.145 38.656 39.000 -0.331 0.000 1.098 354 F HN 0.239 nan 8.300 nan 0.000 0.586 355 G N 0.798 109.064 108.800 -0.890 0.000 2.368 355 G HA2 -0.184 3.773 3.960 -0.003 0.000 0.290 355 G HA3 -0.184 3.773 3.960 -0.003 0.000 0.290 355 G C 1.183 175.500 174.900 -0.971 0.000 1.098 355 G CA 0.105 44.175 45.100 -1.717 0.000 1.073 355 G HN 0.660 nan 8.290 nan 0.000 0.511 356 G N -0.816 107.478 108.800 -0.843 0.000 2.650 356 G HA2 0.277 4.235 3.960 -0.003 0.000 0.214 356 G HA3 0.277 4.235 3.960 -0.003 0.000 0.214 356 G C 0.612 175.344 174.900 -0.282 0.000 1.136 356 G CA 0.422 45.217 45.100 -0.508 0.000 0.789 356 G HN 0.562 nan 8.290 nan 0.000 0.536 357 Y N 0.293 120.563 120.300 -0.051 0.000 2.309 357 Y HA 0.361 4.909 4.550 -0.003 0.000 0.327 357 Y C 1.557 177.483 175.900 0.043 0.000 1.172 357 Y CA -1.564 56.566 58.100 0.050 0.000 1.280 357 Y CB 1.019 39.527 38.460 0.081 0.000 1.234 357 Y HN -0.126 nan 8.280 nan 0.000 0.512 358 L N 1.536 122.973 121.223 0.356 0.000 2.263 358 L HA -0.278 4.060 4.340 -0.003 0.000 0.216 358 L C 1.972 179.103 176.870 0.435 0.000 1.111 358 L CA 1.430 56.578 54.840 0.512 0.000 0.773 358 L CB -1.075 41.210 42.059 0.377 0.000 0.906 358 L HN 0.828 nan 8.230 nan 0.000 0.439 359 Y N -1.750 118.722 120.300 0.286 0.000 2.352 359 Y HA -0.114 4.435 4.550 -0.003 0.000 0.292 359 Y C 2.034 177.971 175.900 0.061 0.000 1.136 359 Y CA 0.526 58.693 58.100 0.112 0.000 1.227 359 Y CB -1.066 37.384 38.460 -0.017 0.000 0.991 359 Y HN -0.077 nan 8.280 nan 0.000 0.545 360 F N 0.814 120.513 119.950 -0.418 0.000 2.494 360 F HA -0.172 4.352 4.527 -0.003 0.000 0.298 360 F C 2.486 178.202 175.800 -0.139 0.000 1.106 360 F CA 1.347 59.142 58.000 -0.342 0.000 1.452 360 F CB -0.393 38.337 39.000 -0.450 0.000 1.085 360 F HN 0.271 nan 8.300 nan 0.000 0.569 361 H N 0.543 119.665 119.070 0.087 0.000 2.270 361 H HA -0.069 4.485 4.556 -0.003 0.000 0.299 361 H C 1.354 176.718 175.328 0.061 0.000 1.077 361 H CA 1.327 57.423 56.048 0.079 0.000 1.294 361 H CB -0.294 29.513 29.762 0.075 0.000 1.371 361 H HN 0.179 nan 8.280 nan 0.000 0.491 362 K N 1.419 121.955 120.400 0.227 0.000 2.878 362 K HA 0.210 4.528 4.320 -0.003 0.000 0.242 362 K C 0.211 176.855 176.600 0.075 0.000 0.985 362 K CA -0.330 56.034 56.287 0.128 0.000 1.168 362 K CB 0.092 32.657 32.500 0.108 0.000 0.993 362 K HN 0.144 nan 8.250 nan 0.000 0.476 363 A N 1.710 124.569 122.820 0.064 0.000 2.354 363 A HA 0.277 4.595 4.320 -0.003 0.000 0.269 363 A C -1.409 176.193 177.584 0.030 0.000 1.109 363 A CA -1.426 50.630 52.037 0.032 0.000 0.800 363 A CB 0.374 19.399 19.000 0.042 0.000 1.045 363 A HN 0.058 nan 8.150 nan 0.000 0.489 364 P HA -0.084 nan 4.420 nan 0.000 0.211 364 P C 0.051 177.357 177.300 0.010 0.000 1.179 364 P CA 1.849 64.954 63.100 0.010 0.000 0.910 364 P CB -0.045 31.654 31.700 -0.002 0.000 0.785 365 N N -3.215 115.481 118.700 -0.006 0.000 3.418 365 N HA 0.472 5.210 4.740 -0.003 0.000 0.316 365 N C 0.532 176.019 175.510 -0.038 0.000 1.601 365 N CA -0.235 52.808 53.050 -0.012 0.000 0.805 365 N CB -0.413 38.062 38.487 -0.021 0.000 1.873 365 N HN -0.075 nan 8.380 nan 0.000 0.615 366 A N -0.404 122.387 122.820 -0.048 0.000 1.930 366 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 366 A C 1.904 179.300 177.584 -0.315 0.000 1.175 366 A CA 1.880 53.876 52.037 -0.069 0.000 0.627 366 A CB -0.867 18.157 19.000 0.039 0.000 0.815 366 A HN 0.749 nan 8.150 nan 0.000 0.443 367 K N -0.424 119.599 120.400 -0.628 0.000 1.985 367 K HA -0.218 4.100 4.320 -0.003 0.000 0.210 367 K C 1.733 178.074 176.600 -0.431 0.000 1.047 367 K CA 1.777 57.357 56.287 -1.178 0.000 0.932 367 K CB -0.292 31.606 32.500 -1.004 0.000 0.716 367 K HN 0.168 nan 8.250 nan 0.000 0.439 368 E N 1.001 121.075 120.200 -0.209 0.000 2.219 368 E HA -0.185 4.163 4.350 -0.003 0.000 0.198 368 E C 1.821 178.416 176.600 -0.010 0.000 0.998 368 E CA 0.890 57.244 56.400 -0.076 0.000 0.818 368 E CB -0.265 29.408 29.700 -0.045 0.000 0.741 368 E HN 0.430 nan 8.360 nan 0.000 0.477 369 L N -0.649 120.579 121.223 0.010 0.000 1.993 369 L HA -0.147 4.191 4.340 -0.003 0.000 0.206 369 L C 2.348 179.321 176.870 0.171 0.000 1.074 369 L CA 1.918 56.847 54.840 0.148 0.000 0.746 369 L CB -0.504 41.641 42.059 0.143 0.000 0.896 369 L HN 0.165 nan 8.230 nan 0.000 0.435 370 H N -0.048 119.019 119.070 -0.004 0.000 2.292 370 H HA -0.265 4.290 4.556 -0.003 0.000 0.292 370 H C 2.083 177.457 175.328 0.076 0.000 1.100 370 H CA 2.650 58.718 56.048 0.032 0.000 1.238 370 H CB -0.032 29.770 29.762 0.067 0.000 1.355 370 H HN 0.522 nan 8.280 nan 0.000 0.484 371 E N -0.497 119.812 120.200 0.181 0.000 2.058 371 E HA -0.244 4.103 4.350 -0.003 0.000 0.194 371 E C 2.281 178.936 176.600 0.091 0.000 0.997 371 E CA 1.263 57.748 56.400 0.142 0.000 0.801 371 E CB -0.098 29.666 29.700 0.106 0.000 0.746 371 E HN 0.499 nan 8.360 nan 0.000 0.450 372 E N 0.544 120.817 120.200 0.123 0.000 2.058 372 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 372 E C 2.201 178.949 176.600 0.246 0.000 0.997 372 E CA 2.195 58.704 56.400 0.181 0.000 0.801 372 E CB -0.397 29.393 29.700 0.149 0.000 0.746 372 E HN 0.376 nan 8.360 nan 0.000 0.450 373 T N -1.915 112.757 114.554 0.196 0.000 2.684 373 T HA -0.167 4.181 4.350 -0.003 0.000 0.267 373 T C 2.054 176.718 174.700 -0.060 0.000 1.036 373 T CA 1.633 63.724 62.100 -0.014 0.000 1.148 373 T CB -0.928 67.775 68.868 -0.276 0.000 0.863 373 T HN 0.020 nan 8.240 nan 0.000 0.436 374 V N 1.584 121.441 119.914 -0.095 0.000 2.343 374 V HA -0.133 3.985 4.120 -0.003 0.000 0.247 374 V C 3.115 179.191 176.094 -0.031 0.000 1.051 374 V CA 1.956 64.222 62.300 -0.057 0.000 1.036 374 V CB -0.700 31.107 31.823 -0.028 0.000 0.654 374 V HN 0.460 nan 8.190 nan 0.000 0.451 375 R N -0.366 120.142 120.500 0.013 0.000 2.081 375 R HA -0.124 4.214 4.340 -0.003 0.000 0.235 375 R C 2.497 178.832 176.300 0.057 0.000 1.131 375 R CA 1.209 57.326 56.100 0.029 0.000 0.960 375 R CB -0.251 30.076 30.300 0.045 0.000 0.856 375 R HN 0.406 nan 8.270 nan 0.000 0.436 376 K N 0.620 121.076 120.400 0.093 0.000 2.103 376 K HA -0.151 4.167 4.320 -0.003 0.000 0.207 376 K C 2.113 178.772 176.600 0.097 0.000 1.048 376 K CA 1.169 57.528 56.287 0.119 0.000 0.930 376 K CB -0.138 32.502 32.500 0.233 0.000 0.716 376 K HN 0.218 nan 8.250 nan 0.000 0.444 377 L N 0.316 121.579 121.223 0.067 0.000 2.023 377 L HA -0.177 4.161 4.340 -0.003 0.000 0.205 377 L C 2.124 179.070 176.870 0.126 0.000 1.073 377 L CA 0.511 55.403 54.840 0.086 0.000 0.745 377 L CB -0.392 41.715 42.059 0.081 0.000 0.900 377 L HN 0.086 nan 8.230 nan 0.000 0.435 378 L N -0.042 121.235 121.223 0.090 0.000 2.450 378 L HA -0.124 4.214 4.340 -0.003 0.000 0.224 378 L C 2.230 179.257 176.870 0.262 0.000 1.149 378 L CA 1.556 56.462 54.840 0.110 0.000 0.816 378 L CB -1.409 40.643 42.059 -0.012 0.000 0.932 378 L HN 0.200 nan 8.230 nan 0.000 0.449 379 A N -2.237 120.723 122.820 0.234 0.000 2.390 379 A HA 0.174 4.492 4.320 -0.003 0.000 0.232 379 A C 2.128 179.838 177.584 0.210 0.000 1.233 379 A CA -0.153 52.035 52.037 0.252 0.000 0.907 379 A CB -0.137 19.035 19.000 0.288 0.000 0.967 379 A HN 0.267 nan 8.150 nan 0.000 0.512 380 L N 0.003 121.354 121.223 0.212 0.000 2.081 380 L HA -0.319 4.019 4.340 -0.003 0.000 0.212 380 L C 2.641 179.552 176.870 0.067 0.000 1.080 380 L CA 2.144 57.084 54.840 0.168 0.000 0.754 380 L CB -0.721 41.419 42.059 0.136 0.000 0.893 380 L HN 0.859 nan 8.230 nan 0.000 0.433 381 H N -0.637 118.451 119.070 0.030 0.000 2.362 381 H HA -0.281 4.273 4.556 -0.003 0.000 0.294 381 H C 1.894 177.162 175.328 -0.100 0.000 1.113 381 H CA 2.188 58.208 56.048 -0.048 0.000 1.253 381 H CB -0.613 29.101 29.762 -0.079 0.000 1.363 381 H HN 0.429 nan 8.280 nan 0.000 0.494 382 M N -1.313 117.839 119.600 -0.747 0.000 2.465 382 M HA 0.225 4.703 4.480 -0.003 0.000 0.249 382 M C 0.633 176.572 176.300 -0.602 0.000 1.130 382 M CA 0.375 55.279 55.300 -0.660 0.000 1.067 382 M CB 0.247 32.341 32.600 -0.844 0.000 1.394 382 M HN 0.166 nan 8.290 nan 0.000 0.483 383 Y N 1.152 121.350 120.300 -0.169 0.000 2.858 383 Y HA 0.154 4.702 4.550 -0.003 0.000 0.196 383 Y C 1.887 177.769 175.900 -0.029 0.000 0.925 383 Y CA 0.148 58.197 58.100 -0.085 0.000 1.172 383 Y CB -0.736 37.684 38.460 -0.067 0.000 1.050 383 Y HN -0.085 nan 8.280 nan 0.000 0.460 384 D N -0.421 120.093 120.400 0.189 0.000 2.149 384 D HA -0.174 4.464 4.640 -0.003 0.000 0.198 384 D C 1.988 178.345 176.300 0.096 0.000 0.990 384 D CA 1.404 55.483 54.000 0.130 0.000 0.839 384 D CB -0.575 40.307 40.800 0.136 0.000 0.948 384 D HN 0.307 nan 8.370 nan 0.000 0.460 385 C N 0.404 119.754 119.300 0.082 0.000 2.435 385 C HA 0.042 4.500 4.460 -0.003 0.000 0.279 385 C C 2.798 177.817 174.990 0.048 0.000 1.321 385 C CA 0.702 59.758 59.018 0.064 0.000 1.752 385 C CB -1.000 26.774 27.740 0.056 0.000 1.959 385 C HN 0.386 nan 8.230 nan 0.000 0.500 386 A N 1.176 124.012 122.820 0.027 0.000 1.898 386 A HA -0.146 4.172 4.320 -0.003 0.000 0.214 386 A C 2.225 179.839 177.584 0.049 0.000 1.183 386 A CA 1.522 53.574 52.037 0.026 0.000 0.622 386 A CB -0.585 18.410 19.000 -0.008 0.000 0.824 386 A HN 0.700 nan 8.150 nan 0.000 0.444 387 R N 0.066 120.598 120.500 0.053 0.000 2.080 387 R HA -0.072 4.266 4.340 -0.003 0.000 0.236 387 R C 2.177 178.526 176.300 0.081 0.000 1.137 387 R CA 1.878 58.018 56.100 0.067 0.000 0.943 387 R CB -0.669 29.675 30.300 0.072 0.000 0.846 387 R HN 0.301 nan 8.270 nan 0.000 0.431 388 A N 1.611 124.480 122.820 0.081 0.000 1.858 388 A HA -0.240 4.078 4.320 -0.003 0.000 0.216 388 A C 2.197 179.830 177.584 0.082 0.000 1.190 388 A CA 1.685 53.773 52.037 0.085 0.000 0.617 388 A CB -1.015 18.038 19.000 0.089 0.000 0.827 388 A HN 0.664 nan 8.150 nan 0.000 0.443 389 N N 0.068 118.815 118.700 0.077 0.000 2.092 389 N HA -0.153 4.585 4.740 -0.003 0.000 0.189 389 N C 1.635 177.194 175.510 0.081 0.000 1.040 389 N CA 1.749 54.844 53.050 0.076 0.000 0.845 389 N CB -0.254 38.273 38.487 0.067 0.000 1.017 389 N HN 0.547 nan 8.380 nan 0.000 0.426 390 K N 0.551 121.001 120.400 0.084 0.000 2.147 390 K HA -0.006 4.312 4.320 -0.003 0.000 0.205 390 K C 2.150 178.812 176.600 0.103 0.000 1.049 390 K CA 1.178 57.525 56.287 0.099 0.000 0.936 390 K CB -0.127 32.432 32.500 0.099 0.000 0.722 390 K HN 0.215 nan 8.250 nan 0.000 0.446 391 A N 1.314 124.201 122.820 0.110 0.000 1.969 391 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 391 A C 2.109 179.774 177.584 0.135 0.000 1.169 391 A CA 1.184 53.315 52.037 0.157 0.000 0.635 391 A CB -0.259 18.838 19.000 0.163 0.000 0.810 391 A HN 0.102 nan 8.150 nan 0.000 0.445 392 M N -0.392 119.265 119.600 0.095 0.000 2.160 392 M HA -0.011 4.467 4.480 -0.003 0.000 0.264 392 M C 2.187 178.527 176.300 0.066 0.000 1.073 392 M CA 1.454 56.803 55.300 0.081 0.000 1.142 392 M CB -1.760 30.878 32.600 0.062 0.000 1.358 392 M HN 0.319 nan 8.290 nan 0.000 0.422 393 S N 1.269 117.004 115.700 0.058 0.000 2.440 393 S HA -0.034 4.434 4.470 -0.003 0.000 0.238 393 S C 2.023 176.636 174.600 0.021 0.000 1.010 393 S CA 1.016 59.259 58.200 0.072 0.000 0.972 393 S CB -0.417 62.851 63.200 0.112 0.000 0.774 393 S HN 0.554 nan 8.310 nan 0.000 0.501 394 A N -0.053 122.639 122.820 -0.214 0.000 2.076 394 A HA -0.098 4.220 4.320 -0.003 0.000 0.220 394 A C 1.247 178.183 177.584 -1.080 0.000 1.160 394 A CA 1.010 52.526 52.037 -0.869 0.000 0.653 394 A CB -0.528 17.835 19.000 -1.062 0.000 0.801 394 A HN 0.759 nan 8.150 nan 0.000 0.455 395 W N -1.947 119.267 121.300 -0.142 0.000 2.499 395 W HA 0.447 5.105 4.660 -0.003 0.000 0.362 395 W C 1.201 177.687 176.519 -0.056 0.000 0.945 395 W CA 0.094 57.362 57.345 -0.129 0.000 1.721 395 W CB 0.188 29.510 29.460 -0.231 0.000 1.156 395 W HN 0.485 nan 8.180 nan 0.000 0.547 396 G N 1.364 110.231 108.800 0.111 0.000 2.225 396 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.264 396 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.264 396 G C -0.564 174.382 174.900 0.076 0.000 1.060 396 G CA 0.083 45.237 45.100 0.090 0.000 0.833 396 G HN 0.099 nan 8.290 nan 0.000 0.498 397 V N 0.073 120.029 119.914 0.071 0.000 2.448 397 V HA 0.533 4.651 4.120 -0.003 0.000 0.295 397 V C 0.403 176.528 176.094 0.050 0.000 1.025 397 V CA -0.850 61.476 62.300 0.043 0.000 0.859 397 V CB 1.921 33.747 31.823 0.004 0.000 0.988 397 V HN 0.478 nan 8.190 nan 0.000 0.431 398 E N 3.375 123.608 120.200 0.055 0.000 2.283 398 E HA 0.648 4.996 4.350 -0.003 0.000 0.278 398 E C -0.421 176.221 176.600 0.070 0.000 1.027 398 E CA -0.479 55.961 56.400 0.065 0.000 0.843 398 E CB 1.409 31.151 29.700 0.069 0.000 1.062 398 E HN 0.855 nan 8.360 nan 0.000 0.401 399 A N 5.270 128.138 122.820 0.080 0.000 2.318 399 A HA 0.503 4.821 4.320 -0.003 0.000 0.317 399 A C -0.614 177.039 177.584 0.115 0.000 1.159 399 A CA -0.724 51.366 52.037 0.088 0.000 0.799 399 A CB 0.915 19.965 19.000 0.084 0.000 1.194 399 A HN 0.712 nan 8.150 nan 0.000 0.479 400 R N 0.714 121.288 120.500 0.124 0.000 2.474 400 R HA 0.561 4.899 4.340 -0.003 0.000 0.295 400 R C -0.826 175.573 176.300 0.165 0.000 0.980 400 R CA -0.620 55.586 56.100 0.177 0.000 0.934 400 R CB 1.816 32.223 30.300 0.179 0.000 1.101 400 R HN 0.628 nan 8.270 nan 0.000 0.469 401 V N 0.506 120.549 119.914 0.214 0.000 2.383 401 V HA 0.276 4.394 4.120 -0.003 0.000 0.264 401 V C -2.337 173.805 176.094 0.080 0.000 1.001 401 V CA -1.812 60.578 62.300 0.149 0.000 0.828 401 V CB 1.190 33.113 31.823 0.167 0.000 1.069 401 V HN 0.621 nan 8.190 nan 0.000 0.451 402 P HA -0.053 nan 4.420 nan 0.000 0.219 402 P C 1.290 178.276 177.300 -0.522 0.000 1.146 402 P CA 1.214 63.894 63.100 -0.699 0.000 0.808 402 P CB 0.069 31.235 31.700 -0.889 0.000 0.779 403 F N -0.820 118.976 119.950 -0.256 0.000 2.451 403 F HA -0.013 4.512 4.527 -0.003 0.000 0.299 403 F C 1.900 177.786 175.800 0.142 0.000 1.101 403 F CA 1.101 59.003 58.000 -0.164 0.000 1.436 403 F CB -0.639 38.333 39.000 -0.047 0.000 1.074 403 F HN -0.154 nan 8.300 nan 0.000 0.553 404 L N -1.114 120.282 121.223 0.288 0.000 2.640 404 L HA 0.132 4.470 4.340 -0.003 0.000 0.230 404 L C 0.118 177.247 176.870 0.431 0.000 1.123 404 L CA -0.252 54.791 54.840 0.338 0.000 0.900 404 L CB -0.453 41.754 42.059 0.247 0.000 1.146 404 L HN -0.123 nan 8.230 nan 0.000 0.484 405 D N 0.828 121.436 120.400 0.347 0.000 2.488 405 D HA -0.083 4.555 4.640 -0.003 0.000 0.238 405 D C 1.295 177.774 176.300 0.299 0.000 1.138 405 D CA 0.326 54.537 54.000 0.351 0.000 0.873 405 D CB 1.013 41.930 40.800 0.195 0.000 1.183 405 D HN -0.057 nan 8.370 nan 0.000 0.458 406 K N 2.400 122.858 120.400 0.096 0.000 2.001 406 K HA -0.268 4.050 4.320 -0.003 0.000 0.223 406 K C 1.689 178.377 176.600 0.146 0.000 1.055 406 K CA 1.845 58.082 56.287 -0.084 0.000 0.965 406 K CB 0.076 32.456 32.500 -0.200 0.000 0.730 406 K HN 0.390 nan 8.250 nan 0.000 0.449 407 K N -0.517 119.978 120.400 0.159 0.000 2.032 407 K HA -0.195 4.123 4.320 -0.003 0.000 0.209 407 K C 2.111 178.810 176.600 0.165 0.000 1.048 407 K CA 1.718 58.103 56.287 0.164 0.000 0.927 407 K CB -0.369 32.222 32.500 0.151 0.000 0.712 407 K HN 0.149 nan 8.250 nan 0.000 0.441 408 F N 2.149 122.130 119.950 0.050 0.000 2.091 408 F HA -0.224 4.301 4.527 -0.003 0.000 0.299 408 F C 1.775 177.574 175.800 -0.002 0.000 1.103 408 F CA 1.459 59.469 58.000 0.018 0.000 1.228 408 F CB -0.373 38.613 39.000 -0.024 0.000 0.984 408 F HN -0.074 nan 8.300 nan 0.000 0.477 409 L N -0.090 121.075 121.223 -0.097 0.000 2.187 409 L HA -0.223 4.115 4.340 -0.003 0.000 0.213 409 L C 1.658 178.258 176.870 -0.449 0.000 1.100 409 L CA 1.356 56.014 54.840 -0.303 0.000 0.765 409 L CB -0.840 41.258 42.059 0.064 0.000 0.904 409 L HN 0.127 nan 8.230 nan 0.000 0.437 410 D N -1.008 119.328 120.400 -0.107 0.000 2.347 410 D HA -0.060 4.578 4.640 -0.003 0.000 0.215 410 D C 2.087 178.295 176.300 -0.154 0.000 0.976 410 D CA 0.601 54.609 54.000 0.014 0.000 0.884 410 D CB 0.412 41.355 40.800 0.238 0.000 0.915 410 D HN 0.106 nan 8.370 nan 0.000 0.526 411 V N 0.486 120.235 119.914 -0.276 0.000 2.521 411 V HA 0.046 4.164 4.120 -0.003 0.000 0.239 411 V C 2.365 178.245 176.094 -0.357 0.000 1.053 411 V CA 1.207 63.367 62.300 -0.234 0.000 1.073 411 V CB -0.374 31.355 31.823 -0.157 0.000 0.746 411 V HN 0.123 nan 8.190 nan 0.000 0.476 412 A N -0.071 122.343 122.820 -0.677 0.000 1.933 412 A HA -0.194 4.123 4.320 -0.003 0.000 0.218 412 A C 2.125 179.348 177.584 -0.602 0.000 1.175 412 A CA 1.878 53.496 52.037 -0.698 0.000 0.628 412 A CB -0.391 17.884 19.000 -1.209 0.000 0.814 412 A HN 0.424 nan 8.150 nan 0.000 0.444 413 M N -1.013 118.149 119.600 -0.730 0.000 2.447 413 M HA 0.077 4.555 4.480 -0.003 0.000 0.264 413 M C 1.433 177.542 176.300 -0.318 0.000 1.095 413 M CA 0.830 55.694 55.300 -0.727 0.000 1.125 413 M CB -0.779 30.896 32.600 -1.541 0.000 1.389 413 M HN 0.331 nan 8.290 nan 0.000 0.459 414 R N 1.024 121.378 120.500 -0.245 0.000 2.391 414 R HA 0.277 4.615 4.340 -0.003 0.000 0.249 414 R C 0.715 177.012 176.300 -0.006 0.000 0.957 414 R CA -0.123 55.961 56.100 -0.027 0.000 1.093 414 R CB -0.347 29.980 30.300 0.045 0.000 1.156 414 R HN 0.409 nan 8.270 nan 0.000 0.526 415 I N -3.116 117.437 120.570 -0.028 0.000 3.223 415 I HA 0.243 4.411 4.170 -0.003 0.000 0.317 415 I C 0.229 176.378 176.117 0.052 0.000 1.050 415 I CA -0.942 60.368 61.300 0.017 0.000 1.069 415 I CB 0.553 38.571 38.000 0.029 0.000 1.406 415 I HN -0.207 nan 8.210 nan 0.000 0.596 416 N N 2.744 121.482 118.700 0.063 0.000 2.438 416 N HA 0.140 4.878 4.740 -0.003 0.000 0.267 416 N C -1.783 173.793 175.510 0.109 0.000 1.222 416 N CA -1.290 51.809 53.050 0.082 0.000 0.930 416 N CB 1.063 39.592 38.487 0.070 0.000 1.083 416 N HN 0.437 nan 8.380 nan 0.000 0.476 417 P HA -0.150 nan 4.420 nan 0.000 0.221 417 P C 1.173 178.547 177.300 0.125 0.000 1.145 417 P CA 0.861 64.074 63.100 0.189 0.000 0.795 417 P CB 0.468 32.369 31.700 0.335 0.000 0.775 418 Q N 0.580 120.451 119.800 0.118 0.000 2.061 418 Q HA -0.167 4.171 4.340 -0.003 0.000 0.204 418 Q C 1.449 177.489 176.000 0.067 0.000 0.984 418 Q CA 1.591 57.445 55.803 0.085 0.000 0.846 418 Q CB -1.224 27.561 28.738 0.079 0.000 0.902 418 Q HN 0.291 nan 8.270 nan 0.000 0.421 419 D N -0.317 120.127 120.400 0.073 0.000 2.403 419 D HA -0.104 4.534 4.640 -0.003 0.000 0.227 419 D C 1.080 177.432 176.300 0.088 0.000 0.995 419 D CA 0.590 54.634 54.000 0.074 0.000 0.928 419 D CB 0.216 41.066 40.800 0.084 0.000 0.887 419 D HN 0.345 nan 8.370 nan 0.000 0.529 420 K N -0.465 119.981 120.400 0.076 0.000 2.335 420 K HA 0.090 4.408 4.320 -0.003 0.000 0.195 420 K C 0.781 177.395 176.600 0.023 0.000 1.058 420 K CA -0.347 55.976 56.287 0.060 0.000 0.988 420 K CB 0.397 32.906 32.500 0.015 0.000 0.880 420 K HN -0.010 nan 8.250 nan 0.000 0.513 421 M N 2.034 121.654 119.600 0.035 0.000 2.274 421 M HA -0.084 4.394 4.480 -0.003 0.000 0.377 421 M C 0.599 176.907 176.300 0.013 0.000 1.428 421 M CA 0.443 55.761 55.300 0.031 0.000 0.907 421 M CB -1.006 31.616 32.600 0.038 0.000 1.974 421 M HN 0.261 nan 8.290 nan 0.000 0.479 427 M N 1.750 121.532 119.600 0.303 0.000 2.336 427 M HA 0.294 4.772 4.480 -0.003 0.000 0.342 427 M C 0.525 176.955 176.300 0.216 0.000 1.128 427 M CA -0.164 55.340 55.300 0.340 0.000 1.016 427 M CB 1.297 34.196 32.600 0.499 0.000 1.665 427 M HN 0.912 nan 8.290 nan 0.000 0.445 428 E N 2.523 122.771 120.200 0.080 0.000 2.336 428 E HA -0.283 4.065 4.350 -0.003 0.000 0.247 428 E C 0.108 176.656 176.600 -0.085 0.000 0.953 428 E CA 2.325 58.685 56.400 -0.067 0.000 0.997 428 E CB -0.055 29.613 29.700 -0.054 0.000 0.972 428 E HN 0.487 nan 8.360 nan 0.000 0.542 429 K N 0.381 120.695 120.400 -0.144 0.000 3.041 429 K HA 0.038 4.356 4.320 -0.003 0.000 0.243 429 K C 0.862 177.310 176.600 -0.253 0.000 1.167 429 K CA -0.024 56.122 56.287 -0.235 0.000 1.235 429 K CB -0.122 32.173 32.500 -0.341 0.000 1.205 429 K HN 0.287 nan 8.250 nan 0.000 0.448 430 H N 0.832 119.831 119.070 -0.118 0.000 2.260 430 H HA -0.263 4.291 4.556 -0.003 0.000 0.288 430 H C 1.718 177.018 175.328 -0.047 0.000 1.094 430 H CA 2.440 58.485 56.048 -0.006 0.000 1.197 430 H CB 0.137 29.966 29.762 0.112 0.000 1.346 430 H HN 0.456 nan 8.280 nan 0.000 0.486 431 I N 0.214 120.861 120.570 0.128 0.000 2.493 431 I HA -0.217 3.951 4.170 -0.003 0.000 0.254 431 I C 2.405 178.448 176.117 -0.124 0.000 1.160 431 I CA 0.696 62.044 61.300 0.081 0.000 1.445 431 I CB -0.032 38.038 38.000 0.117 0.000 1.086 431 I HN 0.165 nan 8.210 nan 0.000 0.433 432 L N 1.219 122.237 121.223 -0.340 0.000 2.095 432 L HA -0.087 4.251 4.340 -0.003 0.000 0.204 432 L C 2.658 179.374 176.870 -0.257 0.000 1.080 432 L CA 1.471 56.079 54.840 -0.387 0.000 0.759 432 L CB -0.631 40.927 42.059 -0.836 0.000 0.914 432 L HN 0.164 nan 8.230 nan 0.000 0.439 433 R N -0.604 119.591 120.500 -0.508 0.000 2.120 433 R HA -0.185 4.153 4.340 -0.003 0.000 0.234 433 R C 2.062 178.053 176.300 -0.515 0.000 1.123 433 R CA 1.523 57.176 56.100 -0.745 0.000 0.975 433 R CB -0.802 28.576 30.300 -1.537 0.000 0.866 433 R HN 0.496 nan 8.270 nan 0.000 0.446 434 E N 0.896 120.901 120.200 -0.325 0.000 2.038 434 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 434 E C 2.030 178.608 176.600 -0.038 0.000 1.000 434 E CA 1.784 58.191 56.400 0.010 0.000 0.803 434 E CB -0.001 29.759 29.700 0.100 0.000 0.750 434 E HN 0.373 nan 8.360 nan 0.000 0.448 435 C N -0.400 118.821 119.300 -0.133 0.000 2.429 435 C HA -0.100 4.358 4.460 -0.003 0.000 0.277 435 C C 1.882 176.558 174.990 -0.525 0.000 1.262 435 C CA 0.420 59.223 59.018 -0.359 0.000 1.733 435 C CB -0.885 26.516 27.740 -0.566 0.000 2.010 435 C HN 0.345 nan 8.230 nan 0.000 0.483 436 F N 0.433 120.337 119.950 -0.076 0.000 2.647 436 F HA 0.175 4.700 4.527 -0.003 0.000 0.300 436 F C 1.873 177.695 175.800 0.038 0.000 1.106 436 F CA -0.118 57.861 58.000 -0.035 0.000 1.313 436 F CB -0.725 38.114 39.000 -0.270 0.000 1.007 436 F HN 0.242 nan 8.300 nan 0.000 0.536 437 E N 1.162 121.423 120.200 0.102 0.000 2.114 437 E HA -0.301 4.047 4.350 -0.003 0.000 0.199 437 E C 2.424 179.114 176.600 0.150 0.000 1.008 437 E CA 1.325 57.783 56.400 0.097 0.000 0.810 437 E CB 0.034 29.846 29.700 0.186 0.000 0.739 437 E HN 0.448 nan 8.360 nan 0.000 0.456 438 A N 0.038 122.965 122.820 0.180 0.000 1.917 438 A HA -0.212 4.106 4.320 -0.003 0.000 0.219 438 A C 1.808 179.477 177.584 0.141 0.000 1.182 438 A CA 1.634 53.749 52.037 0.130 0.000 0.633 438 A CB -0.851 18.190 19.000 0.068 0.000 0.819 438 A HN 0.449 nan 8.150 nan 0.000 0.448 439 Y N -0.754 119.584 120.300 0.063 0.000 2.420 439 Y HA 0.249 4.797 4.550 -0.003 0.000 0.292 439 Y C 1.081 176.966 175.900 -0.026 0.000 1.119 439 Y CA -0.295 57.848 58.100 0.072 0.000 1.229 439 Y CB 0.009 38.521 38.460 0.087 0.000 1.026 439 Y HN 0.102 nan 8.280 nan 0.000 0.554 440 L N 0.867 122.123 121.223 0.055 0.000 2.416 440 L HA 0.368 4.706 4.340 -0.003 0.000 0.263 440 L C -2.417 174.241 176.870 -0.353 0.000 1.065 440 L CA -2.145 52.529 54.840 -0.277 0.000 0.798 440 L CB 0.498 42.449 42.059 -0.180 0.000 1.267 440 L HN -0.251 nan 8.230 nan 0.000 0.467 441 P HA 0.161 nan 4.420 nan 0.000 0.287 441 P C 0.012 177.296 177.300 -0.026 0.000 1.281 441 P CA -0.298 62.699 63.100 -0.172 0.000 0.781 441 P CB 1.361 32.998 31.700 -0.106 0.000 0.903 442 A N 3.313 126.176 122.820 0.072 0.000 2.148 442 A HA -0.222 4.096 4.320 -0.003 0.000 0.222 442 A C 2.054 179.733 177.584 0.159 0.000 1.161 442 A CA 2.356 54.490 52.037 0.161 0.000 0.662 442 A CB -1.305 17.794 19.000 0.165 0.000 0.799 442 A HN 0.580 nan 8.150 nan 0.000 0.466 443 S N -1.482 114.267 115.700 0.082 0.000 2.522 443 S HA 0.049 4.517 4.470 -0.003 0.000 0.227 443 S C 1.385 176.010 174.600 0.043 0.000 0.986 443 S CA 1.174 59.415 58.200 0.068 0.000 0.929 443 S CB -0.059 63.170 63.200 0.047 0.000 0.769 443 S HN 0.264 nan 8.310 nan 0.000 0.529 444 V N 0.966 120.880 119.914 0.000 0.000 3.151 444 V HA 0.354 4.472 4.120 -0.003 0.000 0.241 444 V C 2.894 178.914 176.094 -0.123 0.000 1.173 444 V CA 0.666 62.933 62.300 -0.056 0.000 1.154 444 V CB -0.806 30.964 31.823 -0.089 0.000 0.898 444 V HN 0.519 nan 8.190 nan 0.000 0.473 445 A N -0.398 122.339 122.820 -0.138 0.000 2.032 445 A HA -0.194 4.124 4.320 -0.003 0.000 0.221 445 A C 0.710 177.771 177.584 -0.872 0.000 1.165 445 A CA 1.491 53.299 52.037 -0.382 0.000 0.645 445 A CB -0.482 18.415 19.000 -0.171 0.000 0.807 445 A HN 0.695 nan 8.150 nan 0.000 0.453 446 W N -1.807 119.463 121.300 -0.050 0.000 2.481 446 W HA 0.650 5.308 4.660 -0.003 0.000 0.285 446 W C 0.218 176.727 176.519 -0.018 0.000 1.017 446 W CA 0.093 57.413 57.345 -0.042 0.000 1.499 446 W CB 0.307 29.747 29.460 -0.034 0.000 1.381 446 W HN 0.384 nan 8.180 nan 0.000 0.390 447 R N 0.061 120.612 120.500 0.085 0.000 3.003 447 R HA 1.042 5.380 4.340 -0.003 0.000 0.251 447 R C -0.631 175.711 176.300 0.069 0.000 1.265 447 R CA -0.007 56.139 56.100 0.077 0.000 1.026 447 R CB 0.747 31.069 30.300 0.038 0.000 1.307 447 R HN 0.670 nan 8.270 nan 0.000 0.475 455 G N 0.343 109.241 108.800 0.164 0.000 2.539 455 G HA2 0.037 3.995 3.960 -0.003 0.000 0.215 455 G HA3 0.037 3.995 3.960 -0.003 0.000 0.215 455 G C 1.308 176.298 174.900 0.149 0.000 1.141 455 G CA 0.860 46.045 45.100 0.142 0.000 0.806 455 G HN 0.255 nan 8.290 nan 0.000 0.533 456 V N 0.409 120.431 119.914 0.180 0.000 3.623 456 V HA 0.469 4.587 4.120 -0.003 0.000 0.271 456 V C 1.119 177.293 176.094 0.132 0.000 1.248 456 V CA 1.247 63.656 62.300 0.183 0.000 1.156 456 V CB -0.556 31.412 31.823 0.243 0.000 0.870 456 V HN 0.759 nan 8.190 nan 0.000 0.453 457 G N -0.765 108.126 108.800 0.152 0.000 2.525 457 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.685 457 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.685 457 G C -0.299 174.715 174.900 0.190 0.000 1.285 457 G CA -0.134 45.031 45.100 0.109 0.000 0.849 457 G HN 0.402 nan 8.290 nan 0.000 0.653 458 Y N -0.150 120.216 120.300 0.109 0.000 2.314 458 Y HA 0.330 4.878 4.550 -0.003 0.000 0.294 458 Y C 2.715 178.685 175.900 0.116 0.000 1.119 458 Y CA 1.713 59.876 58.100 0.104 0.000 1.179 458 Y CB -0.492 38.007 38.460 0.065 0.000 1.025 458 Y HN 0.541 nan 8.280 nan 0.000 0.541 459 S N 1.245 116.710 115.700 -0.392 0.000 2.442 459 S HA -0.174 4.294 4.470 -0.003 0.000 0.236 459 S C 1.683 176.325 174.600 0.071 0.000 1.007 459 S CA 1.099 59.165 58.200 -0.225 0.000 0.965 459 S CB -0.729 62.260 63.200 -0.352 0.000 0.773 459 S HN 0.747 nan 8.310 nan 0.000 0.504 460 W N 1.601 122.861 121.300 -0.068 0.000 2.260 460 W HA -0.275 4.383 4.660 -0.004 0.000 0.326 460 W C 1.642 178.207 176.519 0.077 0.000 1.229 460 W CA 1.674 59.041 57.345 0.036 0.000 1.190 460 W CB -0.662 28.864 29.460 0.111 0.000 1.177 460 W HN 0.275 nan 8.180 nan 0.000 0.457 461 I N 1.489 121.971 120.570 -0.146 0.000 2.118 461 I HA -0.389 3.779 4.170 -0.003 0.000 0.241 461 I C 2.073 178.100 176.117 -0.149 0.000 1.070 461 I CA 2.122 63.255 61.300 -0.278 0.000 1.327 461 I CB -1.176 36.753 38.000 -0.119 0.000 1.034 461 I HN 0.031 nan 8.210 nan 0.000 0.405 462 D N 0.526 120.912 120.400 -0.024 0.000 2.172 462 D HA -0.189 4.449 4.640 -0.003 0.000 0.196 462 D C 2.173 178.462 176.300 -0.017 0.000 0.999 462 D CA 1.934 55.938 54.000 0.007 0.000 0.856 462 D CB -0.800 40.045 40.800 0.076 0.000 0.934 462 D HN 0.354 nan 8.370 nan 0.000 0.453 463 T N 0.650 115.193 114.554 -0.019 0.000 2.904 463 T HA -0.036 4.312 4.350 -0.003 0.000 0.267 463 T C 1.791 176.454 174.700 -0.062 0.000 1.059 463 T CA 0.023 62.121 62.100 -0.004 0.000 1.137 463 T CB -0.051 68.859 68.868 0.071 0.000 0.879 463 T HN -0.013 nan 8.240 nan 0.000 0.467 464 L N 1.830 122.942 121.223 -0.186 0.000 1.976 464 L HA -0.026 4.312 4.340 -0.003 0.000 0.209 464 L C 2.288 179.086 176.870 -0.120 0.000 1.071 464 L CA 1.807 56.519 54.840 -0.214 0.000 0.746 464 L CB -0.832 41.015 42.059 -0.353 0.000 0.890 464 L HN 0.215 nan 8.230 nan 0.000 0.432 465 K N -0.732 119.599 120.400 -0.114 0.000 2.103 465 K HA -0.245 4.073 4.320 -0.003 0.000 0.207 465 K C 1.953 178.517 176.600 -0.061 0.000 1.048 465 K CA 1.509 57.743 56.287 -0.087 0.000 0.930 465 K CB -0.214 32.246 32.500 -0.067 0.000 0.716 465 K HN 0.384 nan 8.250 nan 0.000 0.444 466 E N 0.992 121.167 120.200 -0.042 0.000 2.038 466 E HA -0.195 4.153 4.350 -0.003 0.000 0.195 466 E C 1.935 178.521 176.600 -0.023 0.000 1.000 466 E CA 1.609 57.995 56.400 -0.022 0.000 0.803 466 E CB 0.107 29.804 29.700 -0.005 0.000 0.750 466 E HN 0.082 nan 8.360 nan 0.000 0.448 467 V N 1.006 120.908 119.914 -0.020 0.000 2.490 467 V HA -0.239 3.879 4.120 -0.003 0.000 0.250 467 V C 2.337 178.418 176.094 -0.021 0.000 1.061 467 V CA 1.643 63.938 62.300 -0.007 0.000 1.064 467 V CB -0.868 30.966 31.823 0.018 0.000 0.670 467 V HN 0.407 nan 8.190 nan 0.000 0.461 468 A N 0.521 123.309 122.820 -0.054 0.000 1.855 468 A HA -0.035 4.283 4.320 -0.003 0.000 0.215 468 A C 2.451 179.995 177.584 -0.065 0.000 1.191 468 A CA 1.876 53.866 52.037 -0.077 0.000 0.613 468 A CB -0.938 17.975 19.000 -0.146 0.000 0.829 468 A HN 0.577 nan 8.150 nan 0.000 0.442 469 A N -1.003 121.779 122.820 -0.063 0.000 2.024 469 A HA -0.209 4.109 4.320 -0.003 0.000 0.220 469 A C 2.095 179.652 177.584 -0.046 0.000 1.164 469 A CA 1.757 53.760 52.037 -0.058 0.000 0.643 469 A CB -0.479 18.492 19.000 -0.048 0.000 0.806 469 A HN 0.696 nan 8.150 nan 0.000 0.451 470 Q N -0.744 119.036 119.800 -0.032 0.000 1.916 470 Q HA -0.181 4.157 4.340 -0.003 0.000 0.203 470 Q C 2.452 178.439 176.000 -0.022 0.000 0.983 470 Q CA 1.628 57.420 55.803 -0.020 0.000 0.846 470 Q CB -0.242 28.493 28.738 -0.005 0.000 0.909 470 Q HN 0.785 nan 8.270 nan 0.000 0.427 471 Q N -0.055 119.737 119.800 -0.013 0.000 2.124 471 Q HA -0.056 4.282 4.340 -0.003 0.000 0.202 471 Q C 0.640 176.626 176.000 -0.023 0.000 0.977 471 Q CA 0.723 56.525 55.803 -0.002 0.000 0.850 471 Q CB -0.130 28.623 28.738 0.026 0.000 0.901 471 Q HN 0.174 nan 8.270 nan 0.000 0.429 472 V N 2.399 122.277 119.914 -0.059 0.000 2.583 472 V HA 0.129 4.247 4.120 -0.003 0.000 0.287 472 V C 0.511 176.503 176.094 -0.170 0.000 1.051 472 V CA -0.394 61.813 62.300 -0.155 0.000 1.010 472 V CB 1.377 33.065 31.823 -0.224 0.000 0.988 472 V HN 0.259 nan 8.190 nan 0.000 0.478 473 S N 2.137 117.708 115.700 -0.216 0.000 2.713 473 S HA 0.276 4.744 4.470 -0.003 0.000 0.283 473 S C 0.643 175.143 174.600 -0.167 0.000 1.161 473 S CA -0.529 57.579 58.200 -0.153 0.000 0.999 473 S CB 1.478 64.614 63.200 -0.107 0.000 1.039 473 S HN 0.663 nan 8.310 nan 0.000 0.548 474 D N 0.630 120.967 120.400 -0.104 0.000 2.117 474 D HA -0.111 4.527 4.640 -0.003 0.000 0.198 474 D C 1.932 178.185 176.300 -0.077 0.000 0.982 474 D CA 1.616 55.566 54.000 -0.084 0.000 0.828 474 D CB -0.350 40.418 40.800 -0.054 0.000 0.967 474 D HN 0.812 nan 8.370 nan 0.000 0.464 475 Q N 0.456 120.215 119.800 -0.068 0.000 2.079 475 Q HA -0.186 4.152 4.340 -0.003 0.000 0.200 475 Q C 2.004 177.977 176.000 -0.045 0.000 0.974 475 Q CA 1.220 56.998 55.803 -0.043 0.000 0.840 475 Q CB 0.031 28.750 28.738 -0.032 0.000 0.898 475 Q HN 0.295 nan 8.270 nan 0.000 0.430 476 Q N 0.203 119.937 119.800 -0.111 0.000 2.030 476 Q HA -0.200 4.138 4.340 -0.003 0.000 0.204 476 Q C 2.243 178.161 176.000 -0.136 0.000 0.986 476 Q CA 1.629 57.344 55.803 -0.147 0.000 0.843 476 Q CB -0.224 28.256 28.738 -0.429 0.000 0.904 476 Q HN 0.364 nan 8.270 nan 0.000 0.420 477 L N 1.166 122.239 121.223 -0.251 0.000 2.042 477 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 477 L C 2.132 179.017 176.870 0.026 0.000 1.076 477 L CA 1.780 56.556 54.840 -0.108 0.000 0.749 477 L CB -0.326 41.654 42.059 -0.131 0.000 0.893 477 L HN 0.203 nan 8.230 nan 0.000 0.432 478 E N -1.040 119.164 120.200 0.007 0.000 2.038 478 E HA -0.246 4.101 4.350 -0.003 0.000 0.195 478 E C 1.655 178.318 176.600 0.105 0.000 1.000 478 E CA 1.948 58.373 56.400 0.043 0.000 0.803 478 E CB -0.119 29.599 29.700 0.030 0.000 0.750 478 E HN 0.685 nan 8.360 nan 0.000 0.448 479 T N -2.048 112.597 114.554 0.153 0.000 3.169 479 T HA 0.324 4.672 4.350 -0.003 0.000 0.250 479 T C 1.606 176.473 174.700 0.278 0.000 1.111 479 T CA 0.466 62.754 62.100 0.313 0.000 1.010 479 T CB 0.384 69.409 68.868 0.261 0.000 0.984 479 T HN 0.184 nan 8.240 nan 0.000 0.537 480 A N 3.541 126.483 122.820 0.205 0.000 1.915 480 A HA -0.288 4.030 4.320 -0.003 0.000 0.220 480 A C 2.501 180.134 177.584 0.082 0.000 1.198 480 A CA 2.212 54.400 52.037 0.252 0.000 0.647 480 A CB -0.925 18.262 19.000 0.312 0.000 0.825 480 A HN 0.709 nan 8.150 nan 0.000 0.456 481 R N -1.484 118.967 120.500 -0.082 0.000 2.159 481 R HA -0.164 4.174 4.340 -0.003 0.000 0.237 481 R C 1.540 177.620 176.300 -0.366 0.000 1.131 481 R CA 2.031 57.974 56.100 -0.261 0.000 0.982 481 R CB -0.654 29.421 30.300 -0.374 0.000 0.868 481 R HN 0.433 nan 8.270 nan 0.000 0.453 482 F N 0.842 120.777 119.950 -0.025 0.000 2.325 482 F HA 0.092 4.617 4.527 -0.003 0.000 0.299 482 F C 2.757 178.482 175.800 -0.125 0.000 1.090 482 F CA 1.224 59.191 58.000 -0.056 0.000 1.392 482 F CB -0.203 38.769 39.000 -0.047 0.000 1.053 482 F HN 0.043 nan 8.300 nan 0.000 0.521 483 R N -0.970 119.479 120.500 -0.085 0.000 2.142 483 R HA 0.116 4.454 4.340 -0.003 0.000 0.204 483 R C -0.337 175.603 176.300 -0.599 0.000 1.059 483 R CA 0.530 56.373 56.100 -0.430 0.000 1.055 483 R CB 0.176 30.052 30.300 -0.707 0.000 0.976 483 R HN 0.096 nan 8.270 nan 0.000 0.483 484 F N 1.337 121.264 119.950 -0.038 0.000 2.449 484 F HA 0.441 4.966 4.527 -0.003 0.000 0.344 484 F C -1.961 173.791 175.800 -0.079 0.000 1.180 484 F CA -2.755 55.193 58.000 -0.087 0.000 1.209 484 F CB 1.779 40.665 39.000 -0.190 0.000 1.440 484 F HN -0.056 nan 8.300 nan 0.000 0.526 485 P HA -0.184 nan 4.420 nan 0.000 0.218 485 P C 0.078 177.423 177.300 0.075 0.000 1.149 485 P CA 1.322 64.441 63.100 0.031 0.000 0.817 485 P CB 0.159 31.881 31.700 0.037 0.000 0.785 486 Y N 1.137 121.446 120.300 0.015 0.000 2.341 486 Y HA 0.343 4.891 4.550 -0.004 0.000 0.340 486 Y C 0.303 176.196 175.900 -0.012 0.000 0.997 486 Y CA -0.734 57.372 58.100 0.010 0.000 1.149 486 Y CB -0.044 38.432 38.460 0.028 0.000 1.171 486 Y HN -0.179 nan 8.280 nan 0.000 0.494 487 N N 3.115 121.388 118.700 -0.712 0.000 2.714 487 N HA -0.191 4.547 4.740 -0.003 0.000 0.253 487 N C -0.877 174.496 175.510 -0.229 0.000 1.024 487 N CA 1.370 54.133 53.050 -0.477 0.000 0.726 487 N CB -1.170 37.105 38.487 -0.353 0.000 0.908 487 N HN 0.719 nan 8.380 nan 0.000 0.542 488 T N 0.995 115.462 114.554 -0.145 0.000 2.905 488 T HA 0.147 4.495 4.350 -0.003 0.000 0.299 488 T C -1.865 172.797 174.700 -0.063 0.000 1.024 488 T CA -0.587 61.481 62.100 -0.053 0.000 1.151 488 T CB 0.509 69.365 68.868 -0.019 0.000 0.987 488 T HN 0.133 nan 8.240 nan 0.000 0.535 489 P HA 0.164 nan 4.420 nan 0.000 0.268 489 P C 0.633 177.949 177.300 0.026 0.000 1.205 489 P CA -0.278 62.794 63.100 -0.046 0.000 0.771 489 P CB 0.403 32.065 31.700 -0.063 0.000 0.858 490 T N -1.824 112.732 114.554 0.004 0.000 3.069 490 T HA 0.165 4.513 4.350 -0.003 0.000 0.252 490 T C 0.722 175.424 174.700 0.003 0.000 1.053 490 T CA -0.066 62.035 62.100 0.002 0.000 0.964 490 T CB -0.126 68.731 68.868 -0.018 0.000 1.005 490 T HN 0.613 nan 8.240 nan 0.000 0.532 491 S N -0.121 115.583 115.700 0.006 0.000 2.618 491 S HA 0.492 4.960 4.470 -0.003 0.000 0.277 491 S C 0.410 175.005 174.600 -0.009 0.000 1.138 491 S CA -1.090 57.101 58.200 -0.016 0.000 0.844 491 S CB 2.146 65.322 63.200 -0.040 0.000 1.127 491 S HN -0.031 nan 8.310 nan 0.000 0.474 492 K N 0.699 121.070 120.400 -0.048 0.000 2.103 492 K HA -0.134 4.184 4.320 -0.003 0.000 0.207 492 K C 1.851 178.399 176.600 -0.087 0.000 1.048 492 K CA 1.675 57.924 56.287 -0.062 0.000 0.930 492 K CB -0.209 32.232 32.500 -0.099 0.000 0.716 492 K HN 0.768 nan 8.250 nan 0.000 0.444 493 E N 0.740 120.826 120.200 -0.191 0.000 2.047 493 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 493 E C 2.019 178.254 176.600 -0.608 0.000 0.987 493 E CA 0.906 57.039 56.400 -0.445 0.000 0.799 493 E CB -0.020 29.444 29.700 -0.393 0.000 0.752 493 E HN 0.301 nan 8.360 nan 0.000 0.449 494 A N 0.227 122.878 122.820 -0.283 0.000 1.972 494 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 494 A C 1.993 179.485 177.584 -0.153 0.000 1.169 494 A CA 1.428 53.371 52.037 -0.157 0.000 0.635 494 A CB -0.833 18.138 19.000 -0.049 0.000 0.810 494 A HN 0.542 nan 8.150 nan 0.000 0.446 495 Y N -0.124 120.042 120.300 -0.222 0.000 2.114 495 Y HA -0.161 4.387 4.550 -0.004 0.000 0.284 495 Y C 2.099 177.888 175.900 -0.184 0.000 1.143 495 Y CA 1.893 59.885 58.100 -0.179 0.000 1.135 495 Y CB -0.365 38.052 38.460 -0.072 0.000 0.980 495 Y HN 0.259 nan 8.280 nan 0.000 0.499 496 L N -0.932 120.306 121.223 0.024 0.000 2.013 496 L HA -0.329 4.009 4.340 -0.003 0.000 0.212 496 L C 2.196 179.102 176.870 0.060 0.000 1.073 496 L CA 1.596 56.444 54.840 0.014 0.000 0.753 496 L CB -0.591 41.394 42.059 -0.123 0.000 0.890 496 L HN 0.275 nan 8.230 nan 0.000 0.432 497 Y N -0.498 119.796 120.300 -0.010 0.000 2.145 497 Y HA -0.264 4.283 4.550 -0.004 0.000 0.286 497 Y C 2.796 178.672 175.900 -0.040 0.000 1.145 497 Y CA 1.294 59.399 58.100 0.009 0.000 1.148 497 Y CB -1.071 37.413 38.460 0.042 0.000 0.981 497 Y HN 0.171 nan 8.280 nan 0.000 0.507 498 R N 0.853 121.278 120.500 -0.127 0.000 2.083 498 R HA -0.185 4.153 4.340 -0.003 0.000 0.237 498 R C 2.200 178.210 176.300 -0.484 0.000 1.137 498 R CA 1.954 57.726 56.100 -0.547 0.000 0.951 498 R CB -0.697 28.901 30.300 -1.169 0.000 0.851 498 R HN 0.500 nan 8.270 nan 0.000 0.434 499 E N -0.472 119.478 120.200 -0.417 0.000 2.085 499 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 499 E C 1.926 178.554 176.600 0.045 0.000 0.994 499 E CA 1.736 58.090 56.400 -0.077 0.000 0.801 499 E CB -0.142 29.578 29.700 0.033 0.000 0.743 499 E HN 0.400 nan 8.360 nan 0.000 0.453 500 I N 0.147 120.756 120.570 0.066 0.000 2.252 500 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 500 I C 2.215 178.379 176.117 0.079 0.000 1.102 500 I CA 0.649 61.991 61.300 0.071 0.000 1.385 500 I CB -0.280 37.781 38.000 0.102 0.000 1.064 500 I HN 0.187 nan 8.210 nan 0.000 0.414 501 F N 2.035 121.993 119.950 0.014 0.000 2.095 501 F HA -0.258 4.267 4.527 -0.003 0.000 0.298 501 F C 2.404 178.257 175.800 0.088 0.000 1.104 501 F CA 1.981 60.047 58.000 0.110 0.000 1.232 501 F CB -0.346 38.815 39.000 0.269 0.000 0.987 501 F HN -0.013 nan 8.300 nan 0.000 0.475 502 E N -0.069 120.351 120.200 0.365 0.000 2.153 502 E HA -0.250 4.098 4.350 -0.003 0.000 0.194 502 E C 2.155 178.787 176.600 0.054 0.000 0.988 502 E CA 1.243 57.795 56.400 0.253 0.000 0.811 502 E CB -0.222 29.663 29.700 0.309 0.000 0.746 502 E HN 0.641 nan 8.360 nan 0.000 0.466 503 E N -0.209 119.988 120.200 -0.004 0.000 2.150 503 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 503 E C 1.693 178.161 176.600 -0.220 0.000 0.985 503 E CA 0.705 57.060 56.400 -0.075 0.000 0.814 503 E CB 0.133 29.797 29.700 -0.060 0.000 0.752 503 E HN 0.275 nan 8.360 nan 0.000 0.466 504 L N -0.790 120.188 121.223 -0.408 0.000 2.307 504 L HA 0.102 4.440 4.340 -0.003 0.000 0.211 504 L C 0.295 176.635 176.870 -0.882 0.000 1.099 504 L CA 0.268 54.638 54.840 -0.782 0.000 0.816 504 L CB 0.338 41.659 42.059 -1.230 0.000 0.952 504 L HN 0.049 nan 8.230 nan 0.000 0.455 505 F N 0.191 119.967 119.950 -0.291 0.000 2.622 505 F HA 0.308 4.834 4.527 -0.003 0.000 0.338 505 F C -2.186 173.525 175.800 -0.148 0.000 1.334 505 F CA -1.847 55.964 58.000 -0.315 0.000 1.179 505 F CB 0.552 39.150 39.000 -0.671 0.000 1.471 505 F HN -0.200 nan 8.300 nan 0.000 0.576 506 P HA 0.096 nan 4.420 nan 0.000 0.235 506 P C -0.581 176.756 177.300 0.062 0.000 1.765 506 P CA 0.357 63.494 63.100 0.061 0.000 1.034 506 P CB 0.452 32.164 31.700 0.021 0.000 1.984 507 L N 3.248 124.524 121.223 0.089 0.000 2.666 507 L HA 0.361 4.698 4.340 -0.003 0.000 0.258 507 L C -1.991 174.927 176.870 0.079 0.000 0.991 507 L CA -1.763 53.111 54.840 0.058 0.000 0.916 507 L CB 1.831 43.904 42.059 0.023 0.000 1.199 507 L HN -0.137 nan 8.230 nan 0.000 0.439 508 P HA -0.299 nan 4.420 nan 0.000 0.226 508 P C 1.361 178.664 177.300 0.006 0.000 1.154 508 P CA 2.304 65.433 63.100 0.049 0.000 0.918 508 P CB -0.048 31.661 31.700 0.015 0.000 0.790 509 S N -0.758 114.938 115.700 -0.008 0.000 2.442 509 S HA -0.067 4.401 4.470 -0.003 0.000 0.236 509 S C 2.082 176.684 174.600 0.004 0.000 1.007 509 S CA 1.114 59.296 58.200 -0.031 0.000 0.965 509 S CB -1.172 62.020 63.200 -0.014 0.000 0.773 509 S HN 0.270 nan 8.310 nan 0.000 0.504 510 A N 2.258 125.113 122.820 0.059 0.000 1.858 510 A HA 0.260 4.577 4.320 -0.003 0.000 0.216 510 A C 2.483 180.255 177.584 0.312 0.000 1.190 510 A CA 1.578 53.688 52.037 0.122 0.000 0.617 510 A CB -1.373 17.675 19.000 0.080 0.000 0.827 510 A HN 0.701 nan 8.150 nan 0.000 0.443 511 A N -0.099 122.944 122.820 0.372 0.000 2.067 511 A HA -0.093 4.225 4.320 -0.003 0.000 0.219 511 A C 1.673 179.393 177.584 0.227 0.000 1.158 511 A CA 1.343 53.620 52.037 0.399 0.000 0.661 511 A CB -0.489 18.705 19.000 0.322 0.000 0.801 511 A HN 0.671 nan 8.150 nan 0.000 0.452 512 E N -1.044 119.129 120.200 -0.044 0.000 2.511 512 E HA -0.044 4.304 4.350 -0.003 0.000 0.196 512 E C 1.365 177.943 176.600 -0.036 0.000 1.066 512 E CA 0.320 56.575 56.400 -0.243 0.000 0.871 512 E CB -0.298 29.156 29.700 -0.410 0.000 0.863 512 E HN 0.682 nan 8.360 nan 0.000 0.520 513 C N 0.578 119.899 119.300 0.035 0.000 2.492 513 C HA 0.034 4.492 4.460 -0.003 0.000 0.279 513 C C 1.181 176.164 174.990 -0.012 0.000 1.335 513 C CA -0.316 58.733 59.018 0.052 0.000 1.734 513 C CB -0.074 27.739 27.740 0.123 0.000 2.027 513 C HN 0.094 nan 8.230 nan 0.000 0.496 514 V N 3.977 123.842 119.914 -0.082 0.000 2.479 514 V HA 0.153 4.271 4.120 -0.003 0.000 0.281 514 V C -1.901 174.118 176.094 -0.125 0.000 1.031 514 V CA -1.199 60.933 62.300 -0.280 0.000 1.038 514 V CB -0.457 30.870 31.823 -0.827 0.000 0.981 514 V HN 0.323 nan 8.190 nan 0.000 0.478 515 P HA -0.026 nan 4.420 nan 0.000 0.263 515 P C 0.431 177.743 177.300 0.021 0.000 1.162 515 P CA 0.629 63.695 63.100 -0.056 0.000 0.758 515 P CB 0.347 31.996 31.700 -0.085 0.000 0.773 516 G N 0.000 108.838 108.800 0.064 0.000 5.446 516 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 516 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 516 G CA 0.000 45.109 45.100 0.016 0.000 0.502 516 G HN 0.000 nan 8.290 nan 0.000 0.925