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 3hn2_1_C DATA FIRST_RESID 1 DATA SEQUENCE LRIAIVGAGA LGLYYGALLQ RSGEDVHFLL RRDYEAIAGN GLKVFSINGD DATA SEQUENCE FTLPHVKGYR APEEIGPMDL VLVGLKTFAN SRYEELIRPL VEEGTQILTL DATA SEQUENCE QNGLGNEEAL ATLFGAERII GGVAFLCSNR GEPGEVHHLG AGRIILGEFL DATA SEQUENCE PRDTGRIEEL AAMFRQAGVD CRTTDDLKRA RWEKLVWNIP FNGLCALLQQ DATA SEQUENCE PVNLILARDV SRKLVRGIML EVIAGANAQG LATFIADGYV DDMLEFTDAM DATA SEQUENCE GEYKPSMEID REEGRPLEIA AIFRTPLAYG AREGIAMPRV EMLATLLEQA DATA SEQUENCE TG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.844 176.870 -0.043 0.000 1.165 1 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 1 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 2 R N 1.068 121.554 120.500 -0.024 0.000 2.215 2 R HA 0.689 5.030 4.340 0.001 0.000 0.336 2 R C -1.331 174.971 176.300 0.002 0.000 0.996 2 R CA -0.358 55.758 56.100 0.026 0.000 0.847 2 R CB 0.783 31.098 30.300 0.025 0.000 1.127 2 R HN 0.324 nan 8.270 nan 0.000 0.465 3 I N 2.768 123.357 120.570 0.032 0.000 2.433 3 I HA 0.413 4.584 4.170 0.001 0.000 0.292 3 I C -0.377 175.736 176.117 -0.007 0.000 1.001 3 I CA -0.233 61.042 61.300 -0.042 0.000 1.119 3 I CB 2.177 40.102 38.000 -0.124 0.000 1.289 3 I HN 0.600 nan 8.210 nan 0.000 0.438 4 A N 7.116 129.897 122.820 -0.065 0.000 2.318 4 A HA 0.796 5.116 4.320 0.001 0.000 0.324 4 A C -0.719 176.806 177.584 -0.097 0.000 1.170 4 A CA -0.491 51.504 52.037 -0.071 0.000 0.810 4 A CB 0.635 19.578 19.000 -0.094 0.000 1.198 4 A HN 0.514 nan 8.150 nan 0.000 0.484 5 I N 4.207 124.708 120.570 -0.115 0.000 2.330 5 I HA 0.289 4.460 4.170 0.001 0.000 0.286 5 I C 0.174 176.316 176.117 0.042 0.000 1.025 5 I CA -0.382 60.882 61.300 -0.060 0.000 1.197 5 I CB 0.729 38.650 38.000 -0.132 0.000 1.358 5 I HN 0.461 nan 8.210 nan 0.000 0.467 6 V N 3.301 123.240 119.914 0.042 0.000 2.435 6 V HA 0.967 5.088 4.120 0.001 0.000 0.290 6 V C 0.437 176.584 176.094 0.088 0.000 1.030 6 V CA -0.228 62.113 62.300 0.069 0.000 0.881 6 V CB 1.133 32.983 31.823 0.046 0.000 0.983 6 V HN 1.084 nan 8.190 nan 0.000 0.445 7 G N 3.689 112.548 108.800 0.100 0.000 2.788 7 G HA2 0.219 4.180 3.960 0.001 0.000 0.249 7 G HA3 0.219 4.180 3.960 0.001 0.000 0.249 7 G C 0.147 175.120 174.900 0.123 0.000 1.008 7 G CA -0.039 45.116 45.100 0.092 0.000 1.220 7 G HN 2.342 nan 8.290 nan 0.000 0.506 8 A N 1.713 124.619 122.820 0.143 0.000 3.260 8 A HA 0.748 5.069 4.320 0.001 0.000 0.268 8 A C 1.465 179.131 177.584 0.138 0.000 1.491 8 A CA 1.062 53.206 52.037 0.179 0.000 1.181 8 A CB -0.232 18.897 19.000 0.214 0.000 1.137 8 A HN 1.872 nan 8.150 nan 0.000 0.642 9 G N -0.142 108.733 108.800 0.125 0.000 2.624 9 G HA2 0.401 4.362 3.960 0.001 0.000 0.217 9 G HA3 0.401 4.362 3.960 0.001 0.000 0.217 9 G C 1.226 176.193 174.900 0.112 0.000 1.506 9 G CA 0.304 45.469 45.100 0.108 0.000 1.072 9 G HN 0.749 nan 8.290 nan 0.000 0.568 10 A N -1.278 121.603 122.820 0.102 0.000 2.072 10 A HA 0.240 4.560 4.320 0.001 0.000 0.216 10 A C 2.199 179.837 177.584 0.089 0.000 1.156 10 A CA 1.321 53.413 52.037 0.093 0.000 0.701 10 A CB -0.300 18.748 19.000 0.081 0.000 0.816 10 A HN 0.472 nan 8.150 nan 0.000 0.458 11 L N -0.960 120.328 121.223 0.109 0.000 2.130 11 L HA 0.230 4.571 4.340 0.001 0.000 0.200 11 L C 2.353 179.352 176.870 0.214 0.000 1.075 11 L CA 1.732 56.646 54.840 0.124 0.000 0.768 11 L CB -0.561 41.606 42.059 0.179 0.000 0.933 11 L HN 0.252 nan 8.230 nan 0.000 0.451 12 G N -0.289 108.650 108.800 0.232 0.000 2.422 12 G HA2 -0.167 3.794 3.960 0.001 0.000 0.218 12 G HA3 -0.167 3.794 3.960 0.001 0.000 0.218 12 G C 1.557 176.642 174.900 0.307 0.000 1.140 12 G CA 0.837 46.096 45.100 0.266 0.000 0.775 12 G HN 0.359 nan 8.290 nan 0.000 0.545 13 L N -1.038 120.350 121.223 0.274 0.000 2.156 13 L HA 0.038 4.379 4.340 0.001 0.000 0.208 13 L C 2.497 179.508 176.870 0.235 0.000 1.095 13 L CA 0.739 55.749 54.840 0.283 0.000 0.770 13 L CB -0.237 41.894 42.059 0.120 0.000 0.914 13 L HN 0.338 nan 8.230 nan 0.000 0.439 14 Y N -0.527 119.791 120.300 0.030 0.000 2.176 14 Y HA -0.249 4.301 4.550 0.001 0.000 0.291 14 Y C 2.349 178.249 175.900 -0.000 0.000 1.122 14 Y CA 1.417 59.470 58.100 -0.079 0.000 1.128 14 Y CB -0.435 37.860 38.460 -0.274 0.000 1.005 14 Y HN 0.021 nan 8.280 nan 0.000 0.509 15 Y N 0.184 120.490 120.300 0.010 0.000 2.293 15 Y HA 0.006 4.556 4.550 0.001 0.000 0.291 15 Y C 2.693 178.598 175.900 0.009 0.000 1.137 15 Y CA 1.038 59.121 58.100 -0.028 0.000 1.202 15 Y CB -1.141 37.425 38.460 0.177 0.000 0.990 15 Y HN 0.229 nan 8.280 nan 0.000 0.537 16 G N -0.548 108.390 108.800 0.230 0.000 2.408 16 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 16 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 16 G C 1.934 176.979 174.900 0.242 0.000 1.150 16 G CA 0.957 46.133 45.100 0.127 0.000 0.776 16 G HN 0.456 nan 8.290 nan 0.000 0.542 17 A N 0.586 123.589 122.820 0.304 0.000 1.898 17 A HA 0.150 4.470 4.320 0.001 0.000 0.216 17 A C 2.403 180.099 177.584 0.187 0.000 1.181 17 A CA 1.076 53.263 52.037 0.251 0.000 0.620 17 A CB -0.366 18.717 19.000 0.138 0.000 0.819 17 A HN 0.336 nan 8.150 nan 0.000 0.442 18 L N -0.781 120.473 121.223 0.051 0.000 2.141 18 L HA -0.140 4.200 4.340 0.001 0.000 0.209 18 L C 2.514 179.356 176.870 -0.046 0.000 1.094 18 L CA 0.812 55.633 54.840 -0.032 0.000 0.763 18 L CB -0.542 41.420 42.059 -0.160 0.000 0.908 18 L HN 0.375 nan 8.230 nan 0.000 0.437 19 L N -0.232 120.965 121.223 -0.043 0.000 2.027 19 L HA -0.224 4.117 4.340 0.001 0.000 0.206 19 L C 2.744 179.565 176.870 -0.081 0.000 1.074 19 L CA 1.466 56.239 54.840 -0.112 0.000 0.745 19 L CB -0.453 41.496 42.059 -0.182 0.000 0.898 19 L HN 0.379 nan 8.230 nan 0.000 0.433 20 Q N -0.457 119.325 119.800 -0.028 0.000 2.369 20 Q HA -0.180 4.161 4.340 0.001 0.000 0.206 20 Q C 2.241 178.244 176.000 0.004 0.000 0.963 20 Q CA 0.818 56.616 55.803 -0.008 0.000 0.894 20 Q CB -0.182 28.578 28.738 0.036 0.000 0.965 20 Q HN 0.248 nan 8.270 nan 0.000 0.475 21 R N 1.072 121.574 120.500 0.004 0.000 2.115 21 R HA -0.057 4.284 4.340 0.001 0.000 0.226 21 R C 1.748 177.994 176.300 -0.090 0.000 1.100 21 R CA 1.571 57.641 56.100 -0.051 0.000 0.980 21 R CB -0.159 30.044 30.300 -0.161 0.000 0.875 21 R HN 0.476 nan 8.270 nan 0.000 0.445 22 S N -1.103 114.545 115.700 -0.088 0.000 2.631 22 S HA 0.137 4.608 4.470 0.001 0.000 0.217 22 S C 0.742 175.301 174.600 -0.068 0.000 0.958 22 S CA 0.379 58.529 58.200 -0.084 0.000 0.920 22 S CB 0.315 63.461 63.200 -0.089 0.000 0.776 22 S HN 0.463 nan 8.310 nan 0.000 0.517 23 G N 0.130 108.896 108.800 -0.057 0.000 2.452 23 G HA2 -0.142 3.819 3.960 0.001 0.000 0.275 23 G HA3 -0.142 3.819 3.960 0.001 0.000 0.275 23 G C -0.502 174.365 174.900 -0.056 0.000 1.131 23 G CA -0.140 44.932 45.100 -0.046 0.000 1.031 23 G HN 0.574 nan 8.290 nan 0.000 0.511 24 E N -0.512 119.648 120.200 -0.066 0.000 2.277 24 E HA 0.536 4.886 4.350 0.001 0.000 0.266 24 E C -0.774 175.776 176.600 -0.082 0.000 0.901 24 E CA -0.872 55.479 56.400 -0.082 0.000 0.782 24 E CB 1.274 30.902 29.700 -0.120 0.000 1.228 24 E HN 0.076 nan 8.360 nan 0.000 0.424 25 D N 1.760 122.113 120.400 -0.078 0.000 2.453 25 D HA 0.194 4.835 4.640 0.001 0.000 0.223 25 D C -1.274 174.916 176.300 -0.182 0.000 1.183 25 D CA -0.067 53.868 54.000 -0.109 0.000 0.933 25 D CB 0.194 40.989 40.800 -0.008 0.000 1.038 25 D HN 0.024 nan 8.370 nan 0.000 0.513 26 V N 5.500 125.255 119.914 -0.266 0.000 2.370 26 V HA 0.232 4.352 4.120 0.001 0.000 0.283 26 V C 0.040 175.889 176.094 -0.409 0.000 1.023 26 V CA -0.734 61.375 62.300 -0.318 0.000 0.857 26 V CB 1.359 32.978 31.823 -0.340 0.000 0.985 26 V HN 0.479 nan 8.190 nan 0.000 0.443 27 H N 5.109 124.078 119.070 -0.169 0.000 2.595 27 H HA 0.394 4.951 4.556 0.001 0.000 0.313 27 H C -0.873 174.445 175.328 -0.017 0.000 1.023 27 H CA -0.324 55.761 56.048 0.062 0.000 1.218 27 H CB 1.126 30.937 29.762 0.082 0.000 1.403 27 H HN 0.448 nan 8.280 nan 0.000 0.477 28 F N 2.453 122.568 119.950 0.276 0.000 2.396 28 F HA 0.126 4.654 4.527 0.001 0.000 0.343 28 F C 0.373 176.333 175.800 0.266 0.000 1.104 28 F CA -0.786 57.333 58.000 0.199 0.000 1.161 28 F CB 0.971 40.036 39.000 0.109 0.000 1.146 28 F HN 0.318 nan 8.300 nan 0.000 0.522 29 L N 5.387 126.825 121.223 0.358 0.000 2.277 29 L HA 0.472 4.812 4.340 0.001 0.000 0.284 29 L C -1.393 175.627 176.870 0.251 0.000 1.028 29 L CA -0.363 54.641 54.840 0.274 0.000 0.835 29 L CB 0.151 42.307 42.059 0.162 0.000 1.215 29 L HN 0.315 nan 8.230 nan 0.000 0.425 30 L N 5.288 126.666 121.223 0.259 0.000 2.325 30 L HA 0.560 4.900 4.340 0.001 0.000 0.278 30 L C 0.849 177.815 176.870 0.161 0.000 1.023 30 L CA -0.053 54.920 54.840 0.221 0.000 0.811 30 L CB 1.300 43.522 42.059 0.272 0.000 1.249 30 L HN 0.728 nan 8.230 nan 0.000 0.431 31 R N 1.223 121.801 120.500 0.131 0.000 2.207 31 R HA 0.162 4.503 4.340 0.001 0.000 0.180 31 R C 1.848 178.207 176.300 0.099 0.000 1.445 31 R CA 0.084 56.243 56.100 0.098 0.000 1.217 31 R CB 0.281 30.633 30.300 0.087 0.000 1.135 31 R HN 0.652 nan 8.270 nan 0.000 0.481 32 R N 1.041 121.596 120.500 0.092 0.000 2.073 32 R HA -0.118 4.222 4.340 0.001 0.000 0.234 32 R C -0.469 175.880 176.300 0.080 0.000 1.134 32 R CA 2.330 58.477 56.100 0.078 0.000 0.952 32 R CB -0.019 30.323 30.300 0.070 0.000 0.850 32 R HN 0.345 nan 8.270 nan 0.000 0.433 33 D N -1.066 119.385 120.400 0.085 0.000 2.613 33 D HA 0.024 4.665 4.640 0.001 0.000 0.312 33 D C -0.044 176.301 176.300 0.075 0.000 1.202 33 D CA -0.565 53.473 54.000 0.064 0.000 0.825 33 D CB 0.021 40.836 40.800 0.025 0.000 1.113 33 D HN 0.235 nan 8.370 nan 0.000 0.502 34 Y N 2.107 122.407 120.300 0.001 0.000 2.220 34 Y HA -0.147 4.404 4.550 0.001 0.000 0.291 34 Y C 2.062 177.948 175.900 -0.024 0.000 1.129 34 Y CA 1.559 59.654 58.100 -0.008 0.000 1.161 34 Y CB 0.347 38.816 38.460 0.014 0.000 0.997 34 Y HN 0.177 nan 8.280 nan 0.000 0.522 35 E N 0.068 120.277 120.200 0.015 0.000 2.268 35 E HA -0.151 4.200 4.350 0.001 0.000 0.195 35 E C 2.005 178.530 176.600 -0.125 0.000 0.995 35 E CA 1.097 57.458 56.400 -0.064 0.000 0.836 35 E CB -0.343 29.391 29.700 0.058 0.000 0.763 35 E HN 0.539 nan 8.360 nan 0.000 0.491 36 A N 1.510 124.268 122.820 -0.104 0.000 1.943 36 A HA 0.119 4.439 4.320 0.001 0.000 0.213 36 A C 2.220 179.715 177.584 -0.149 0.000 1.181 36 A CA 0.354 52.332 52.037 -0.098 0.000 0.653 36 A CB -0.252 18.714 19.000 -0.056 0.000 0.833 36 A HN 0.173 nan 8.150 nan 0.000 0.451 37 I N -0.262 120.189 120.570 -0.198 0.000 2.406 37 I HA -0.105 4.066 4.170 0.001 0.000 0.249 37 I C 2.742 178.681 176.117 -0.296 0.000 1.122 37 I CA 0.880 62.035 61.300 -0.240 0.000 1.431 37 I CB -0.216 37.629 38.000 -0.258 0.000 1.087 37 I HN 0.292 nan 8.210 nan 0.000 0.424 38 A N 0.971 123.543 122.820 -0.413 0.000 2.067 38 A HA 0.010 4.331 4.320 0.001 0.000 0.219 38 A C 2.273 179.706 177.584 -0.251 0.000 1.158 38 A CA 1.612 53.393 52.037 -0.428 0.000 0.661 38 A CB -0.977 17.571 19.000 -0.753 0.000 0.801 38 A HN 0.454 nan 8.150 nan 0.000 0.452 39 G N -0.503 108.174 108.800 -0.204 0.000 2.557 39 G HA2 -0.130 3.830 3.960 0.001 0.000 0.213 39 G HA3 -0.130 3.830 3.960 0.001 0.000 0.213 39 G C 1.458 176.302 174.900 -0.095 0.000 1.221 39 G CA 0.739 45.767 45.100 -0.120 0.000 0.832 39 G HN 0.565 nan 8.290 nan 0.000 0.556 40 N N -0.235 118.404 118.700 -0.101 0.000 2.251 40 N HA 0.249 4.990 4.740 0.001 0.000 0.181 40 N C 1.168 176.617 175.510 -0.100 0.000 1.019 40 N CA 0.652 53.652 53.050 -0.083 0.000 0.862 40 N CB 0.552 38.996 38.487 -0.072 0.000 0.992 40 N HN 0.521 nan 8.380 nan 0.000 0.429 41 G N 0.497 109.210 108.800 -0.145 0.000 2.384 41 G HA2 -0.037 3.924 3.960 0.001 0.000 0.204 41 G HA3 -0.037 3.924 3.960 0.001 0.000 0.204 41 G C -1.741 173.034 174.900 -0.208 0.000 1.237 41 G CA -0.396 44.597 45.100 -0.177 0.000 1.060 41 G HN 0.270 nan 8.290 nan 0.000 0.514 42 L N -2.834 118.245 121.223 -0.239 0.000 2.436 42 L HA 0.893 5.234 4.340 0.001 0.000 0.268 42 L C -0.370 176.301 176.870 -0.332 0.000 0.974 42 L CA -1.109 53.569 54.840 -0.270 0.000 0.826 42 L CB 1.938 43.804 42.059 -0.322 0.000 1.291 42 L HN 0.599 nan 8.230 nan 0.000 0.406 43 K N 2.840 123.025 120.400 -0.358 0.000 2.211 43 K HA 0.663 4.984 4.320 0.001 0.000 0.275 43 K C -1.051 175.091 176.600 -0.764 0.000 1.024 43 K CA -0.815 55.113 56.287 -0.598 0.000 0.887 43 K CB 2.355 34.500 32.500 -0.592 0.000 1.084 43 K HN 0.495 nan 8.250 nan 0.000 0.463 44 V N 4.664 124.010 119.914 -0.946 0.000 2.347 44 V HA 0.266 4.386 4.120 0.001 0.000 0.280 44 V C -0.733 174.925 176.094 -0.727 0.000 1.021 44 V CA -0.688 61.155 62.300 -0.760 0.000 0.847 44 V CB 0.102 31.419 31.823 -0.844 0.000 0.990 44 V HN 0.586 nan 8.190 nan 0.000 0.444 45 F N 2.862 122.650 119.950 -0.271 0.000 2.329 45 F HA 0.430 4.958 4.527 0.001 0.000 0.362 45 F C 1.048 176.839 175.800 -0.015 0.000 1.113 45 F CA -0.025 57.872 58.000 -0.172 0.000 1.212 45 F CB 0.859 39.668 39.000 -0.319 0.000 1.509 45 F HN 0.409 nan 8.300 nan 0.000 0.546 46 S N 2.479 118.305 115.700 0.210 0.000 2.672 46 S HA 0.350 4.821 4.470 0.001 0.000 0.276 46 S C 1.689 176.386 174.600 0.161 0.000 1.207 46 S CA -0.749 57.613 58.200 0.270 0.000 1.002 46 S CB 1.105 64.573 63.200 0.446 0.000 0.998 46 S HN 0.640 nan 8.310 nan 0.000 0.542 47 I N -0.173 120.415 120.570 0.030 0.000 2.439 47 I HA 0.006 4.176 4.170 0.001 0.000 0.251 47 I C 0.574 176.734 176.117 0.073 0.000 1.139 47 I CA 1.054 62.347 61.300 -0.013 0.000 1.438 47 I CB -0.309 37.596 38.000 -0.158 0.000 1.085 47 I HN 0.302 nan 8.210 nan 0.000 0.427 48 N N 2.454 121.251 118.700 0.162 0.000 2.466 48 N HA 0.280 5.021 4.740 0.001 0.000 0.251 48 N C 0.338 175.951 175.510 0.170 0.000 1.164 48 N CA 0.817 53.969 53.050 0.169 0.000 0.888 48 N CB 0.320 38.939 38.487 0.220 0.000 1.177 48 N HN 0.616 nan 8.380 nan 0.000 0.498 49 G N 1.066 109.963 108.800 0.161 0.000 3.190 49 G HA2 -0.176 3.784 3.960 0.001 0.000 0.686 49 G HA3 -0.176 3.784 3.960 0.001 0.000 0.686 49 G C -1.191 173.842 174.900 0.222 0.000 1.033 49 G CA -0.936 44.259 45.100 0.158 0.000 0.797 49 G HN 0.201 nan 8.290 nan 0.000 0.567 50 D N 1.026 121.534 120.400 0.181 0.000 2.345 50 D HA 0.620 5.261 4.640 0.001 0.000 0.247 50 D C 0.593 176.987 176.300 0.156 0.000 1.108 50 D CA 0.848 54.921 54.000 0.122 0.000 0.894 50 D CB 1.156 42.022 40.800 0.110 0.000 1.203 50 D HN 0.686 nan 8.370 nan 0.000 0.430 51 F N -1.773 118.096 119.950 -0.134 0.000 2.645 51 F HA 0.609 5.137 4.527 0.001 0.000 0.310 51 F C -0.876 174.806 175.800 -0.197 0.000 1.102 51 F CA -1.051 56.875 58.000 -0.124 0.000 0.952 51 F CB 1.461 40.422 39.000 -0.066 0.000 1.326 51 F HN 0.173 nan 8.300 nan 0.000 0.456 52 T N 0.653 115.138 114.554 -0.115 0.000 2.876 52 T HA 0.721 5.072 4.350 0.001 0.000 0.289 52 T C -1.171 173.503 174.700 -0.042 0.000 1.014 52 T CA -0.725 61.240 62.100 -0.225 0.000 0.986 52 T CB 1.656 70.424 68.868 -0.168 0.000 1.021 52 T HN 0.831 nan 8.240 nan 0.000 0.458 53 L N 4.232 125.393 121.223 -0.104 0.000 2.283 53 L HA 0.352 4.693 4.340 0.001 0.000 0.281 53 L C -1.707 175.132 176.870 -0.051 0.000 1.033 53 L CA -2.306 52.523 54.840 -0.017 0.000 0.848 53 L CB 1.677 43.731 42.059 -0.008 0.000 1.226 53 L HN 0.488 nan 8.230 nan 0.000 0.429 54 P HA -0.150 nan 4.420 nan 0.000 0.217 54 P C 0.052 177.369 177.300 0.029 0.000 1.150 54 P CA 1.292 64.391 63.100 -0.002 0.000 0.832 54 P CB 0.122 31.834 31.700 0.020 0.000 0.787 55 H N -0.605 118.435 119.070 -0.050 0.000 2.505 55 H HA 0.436 4.992 4.556 0.001 0.000 0.338 55 H C -1.542 173.756 175.328 -0.049 0.000 1.057 55 H CA -0.746 55.269 56.048 -0.055 0.000 1.202 55 H CB 1.362 31.101 29.762 -0.039 0.000 1.466 55 H HN -0.301 nan 8.280 nan 0.000 0.499 56 V N 6.252 125.791 119.914 -0.625 0.000 2.531 56 V HA 0.155 4.276 4.120 0.001 0.000 0.301 56 V C -0.132 175.658 176.094 -0.506 0.000 1.034 56 V CA -0.976 61.051 62.300 -0.454 0.000 0.865 56 V CB 1.778 33.391 31.823 -0.350 0.000 0.995 56 V HN 0.714 nan 8.190 nan 0.000 0.424 57 K N 3.833 124.060 120.400 -0.288 0.000 2.237 57 K HA 0.373 4.694 4.320 0.001 0.000 0.283 57 K C 0.503 177.077 176.600 -0.042 0.000 1.080 57 K CA 0.042 56.228 56.287 -0.169 0.000 0.965 57 K CB 0.624 33.098 32.500 -0.043 0.000 1.098 57 K HN 0.856 nan 8.250 nan 0.000 0.434 58 G N 2.330 110.991 108.800 -0.232 0.000 2.388 58 G HA2 0.530 4.491 3.960 0.001 0.000 0.330 58 G HA3 0.530 4.491 3.960 0.001 0.000 0.330 58 G C -1.333 173.488 174.900 -0.131 0.000 1.142 58 G CA -0.395 44.677 45.100 -0.047 0.000 0.908 58 G HN 0.401 nan 8.290 nan 0.000 0.473 59 Y N -0.770 119.770 120.300 0.401 0.000 2.562 59 Y HA 0.434 4.985 4.550 0.001 0.000 0.345 59 Y C 1.159 177.090 175.900 0.051 0.000 1.045 59 Y CA -1.132 57.103 58.100 0.225 0.000 1.028 59 Y CB 2.617 41.161 38.460 0.140 0.000 1.297 59 Y HN 0.635 nan 8.280 nan 0.000 0.463 60 R N 0.465 120.930 120.500 -0.059 0.000 2.287 60 R HA 0.732 5.073 4.340 0.001 0.000 0.197 60 R C -0.173 176.106 176.300 -0.035 0.000 0.900 60 R CA 0.260 56.262 56.100 -0.163 0.000 1.052 60 R CB 0.715 30.728 30.300 -0.477 0.000 1.117 60 R HN 0.424 nan 8.270 nan 0.000 0.568 61 A N 2.183 125.005 122.820 0.003 0.000 2.355 61 A HA 0.500 4.821 4.320 0.001 0.000 0.317 61 A C -2.189 175.399 177.584 0.007 0.000 1.094 61 A CA -2.126 49.915 52.037 0.007 0.000 0.764 61 A CB 1.578 20.574 19.000 -0.007 0.000 1.230 61 A HN 0.008 nan 8.150 nan 0.000 0.448 62 P HA -0.165 nan 4.420 nan 0.000 0.220 62 P C 0.730 177.972 177.300 -0.096 0.000 1.148 62 P CA 1.184 64.251 63.100 -0.055 0.000 0.803 62 P CB 0.230 31.914 31.700 -0.027 0.000 0.782 63 E N 0.737 120.901 120.200 -0.060 0.000 2.418 63 E HA -0.136 4.215 4.350 0.001 0.000 0.197 63 E C 1.356 177.910 176.600 -0.077 0.000 1.026 63 E CA 0.754 57.117 56.400 -0.061 0.000 0.862 63 E CB -0.625 29.058 29.700 -0.028 0.000 0.799 63 E HN 0.442 nan 8.360 nan 0.000 0.518 64 E N 0.600 120.750 120.200 -0.084 0.000 2.299 64 E HA 0.062 4.412 4.350 0.001 0.000 0.193 64 E C 2.020 178.435 176.600 -0.309 0.000 0.998 64 E CA 0.313 56.672 56.400 -0.070 0.000 0.851 64 E CB 0.047 29.819 29.700 0.119 0.000 0.795 64 E HN 0.308 nan 8.360 nan 0.000 0.492 65 I N 0.179 120.455 120.570 -0.489 0.000 2.429 65 I HA 0.085 4.256 4.170 0.001 0.000 0.247 65 I C 1.370 177.229 176.117 -0.429 0.000 1.099 65 I CA 0.581 61.452 61.300 -0.716 0.000 1.422 65 I CB -0.494 37.110 38.000 -0.660 0.000 1.112 65 I HN 0.127 nan 8.210 nan 0.000 0.430 66 G N 0.979 109.612 108.800 -0.278 0.000 2.760 66 G HA2 -0.165 3.796 3.960 0.001 0.000 0.246 66 G HA3 -0.165 3.796 3.960 0.001 0.000 0.246 66 G C -2.787 171.995 174.900 -0.196 0.000 1.359 66 G CA -1.126 43.858 45.100 -0.194 0.000 0.861 66 G HN 0.076 nan 8.290 nan 0.000 0.541 67 P HA 0.272 nan 4.420 nan 0.000 0.262 67 P C 0.347 177.556 177.300 -0.151 0.000 1.182 67 P CA 0.471 63.493 63.100 -0.129 0.000 0.761 67 P CB 0.403 32.048 31.700 -0.091 0.000 0.795 68 M N 2.115 121.628 119.600 -0.146 0.000 2.861 68 M HA 0.269 4.750 4.480 0.001 0.000 0.294 68 M C 0.798 177.037 176.300 -0.102 0.000 1.185 68 M CA -0.488 54.730 55.300 -0.136 0.000 0.809 68 M CB 1.145 33.657 32.600 -0.147 0.000 1.722 68 M HN 0.226 nan 8.290 nan 0.000 0.496 69 D N 0.155 120.504 120.400 -0.085 0.000 2.394 69 D HA 0.228 4.869 4.640 0.001 0.000 0.226 69 D C -0.231 176.020 176.300 -0.081 0.000 0.990 69 D CA 0.690 54.646 54.000 -0.073 0.000 0.902 69 D CB 0.970 41.735 40.800 -0.058 0.000 1.038 69 D HN 0.172 nan 8.370 nan 0.000 0.499 70 L N 0.856 122.027 121.223 -0.088 0.000 2.436 70 L HA 0.431 4.772 4.340 0.001 0.000 0.268 70 L C -1.534 175.273 176.870 -0.104 0.000 0.974 70 L CA -0.928 53.856 54.840 -0.093 0.000 0.826 70 L CB 2.441 44.448 42.059 -0.088 0.000 1.291 70 L HN -0.248 nan 8.230 nan 0.000 0.406 71 V N 6.368 126.212 119.914 -0.117 0.000 2.378 71 V HA 0.571 4.692 4.120 0.001 0.000 0.288 71 V C -1.004 175.036 176.094 -0.091 0.000 1.016 71 V CA -0.466 61.762 62.300 -0.119 0.000 0.840 71 V CB 1.590 33.314 31.823 -0.164 0.000 0.994 71 V HN 0.738 nan 8.190 nan 0.000 0.431 72 L N 7.091 128.279 121.223 -0.058 0.000 2.281 72 L HA 0.460 4.801 4.340 0.001 0.000 0.285 72 L C -0.077 176.791 176.870 -0.003 0.000 1.074 72 L CA 0.277 55.109 54.840 -0.013 0.000 0.817 72 L CB 1.683 43.759 42.059 0.029 0.000 1.168 72 L HN 0.546 nan 8.230 nan 0.000 0.434 73 V N 3.213 123.126 119.914 -0.002 0.000 2.333 73 V HA 0.427 4.548 4.120 0.001 0.000 0.274 73 V C 0.911 177.040 176.094 0.058 0.000 1.028 73 V CA -0.215 62.101 62.300 0.027 0.000 0.851 73 V CB 0.950 32.779 31.823 0.011 0.000 1.000 73 V HN 0.891 nan 8.190 nan 0.000 0.456 74 G N 4.794 113.641 108.800 0.079 0.000 3.899 74 G HA2 0.354 4.315 3.960 0.001 0.000 0.293 74 G HA3 0.354 4.315 3.960 0.001 0.000 0.293 74 G C 0.115 175.051 174.900 0.061 0.000 1.054 74 G CA -0.280 44.875 45.100 0.091 0.000 0.846 74 G HN 0.544 nan 8.290 nan 0.000 0.525 75 L N 0.406 121.655 121.223 0.044 0.000 2.461 75 L HA 0.284 4.625 4.340 0.001 0.000 0.272 75 L C 0.579 177.380 176.870 -0.114 0.000 1.197 75 L CA -0.509 54.319 54.840 -0.019 0.000 0.836 75 L CB 0.795 42.852 42.059 -0.002 0.000 1.105 75 L HN -0.074 nan 8.230 nan 0.000 0.477 76 K N 0.263 120.506 120.400 -0.261 0.000 2.326 76 K HA 0.057 4.377 4.320 0.001 0.000 0.275 76 K C 1.073 177.277 176.600 -0.660 0.000 1.018 76 K CA 0.193 56.171 56.287 -0.516 0.000 0.962 76 K CB 0.860 32.840 32.500 -0.866 0.000 0.953 76 K HN 0.655 nan 8.250 nan 0.000 0.475 77 T N 0.045 114.319 114.554 -0.467 0.000 3.118 77 T HA -0.064 4.286 4.350 0.001 0.000 0.260 77 T C 1.408 175.976 174.700 -0.219 0.000 1.139 77 T CA 0.581 62.520 62.100 -0.267 0.000 1.085 77 T CB -0.546 68.265 68.868 -0.095 0.000 0.934 77 T HN 0.588 nan 8.240 nan 0.000 0.518 78 F N 1.096 121.031 119.950 -0.024 0.000 2.456 78 F HA 0.573 5.100 4.527 0.001 0.000 0.298 78 F C 2.130 177.893 175.800 -0.061 0.000 1.104 78 F CA -0.201 57.779 58.000 -0.033 0.000 1.435 78 F CB -0.550 38.444 39.000 -0.009 0.000 1.078 78 F HN 0.184 nan 8.300 nan 0.000 0.546 79 A N 0.415 123.156 122.820 -0.131 0.000 2.302 79 A HA 0.134 4.455 4.320 0.001 0.000 0.219 79 A C 1.291 178.744 177.584 -0.218 0.000 1.243 79 A CA 0.057 52.052 52.037 -0.070 0.000 0.856 79 A CB -0.995 17.953 19.000 -0.087 0.000 0.893 79 A HN 0.313 nan 8.150 nan 0.000 0.491 80 N N 0.692 119.189 118.700 -0.340 0.000 2.520 80 N HA -0.116 4.625 4.740 0.001 0.000 0.185 80 N C 1.837 176.993 175.510 -0.589 0.000 1.068 80 N CA 1.370 53.974 53.050 -0.745 0.000 0.911 80 N CB -0.160 37.949 38.487 -0.630 0.000 0.961 80 N HN 0.617 nan 8.380 nan 0.000 0.446 81 S N -0.325 115.229 115.700 -0.243 0.000 2.481 81 S HA 0.008 4.479 4.470 0.001 0.000 0.231 81 S C 1.542 176.109 174.600 -0.055 0.000 0.996 81 S CA 0.458 58.592 58.200 -0.110 0.000 0.942 81 S CB -0.033 63.141 63.200 -0.044 0.000 0.768 81 S HN 0.235 nan 8.310 nan 0.000 0.520 82 R N -0.541 119.918 120.500 -0.068 0.000 2.334 82 R HA 0.314 4.655 4.340 0.001 0.000 0.220 82 R C 1.113 177.495 176.300 0.136 0.000 0.917 82 R CA -0.060 56.057 56.100 0.027 0.000 1.073 82 R CB -0.319 29.998 30.300 0.027 0.000 1.056 82 R HN 0.527 nan 8.270 nan 0.000 0.506 83 Y N 1.003 121.346 120.300 0.073 0.000 2.069 83 Y HA -0.382 4.168 4.550 0.001 0.000 0.278 83 Y C 2.585 178.616 175.900 0.218 0.000 1.175 83 Y CA 1.298 59.481 58.100 0.137 0.000 1.134 83 Y CB 0.103 38.651 38.460 0.146 0.000 0.965 83 Y HN 0.166 nan 8.280 nan 0.000 0.498 84 E N 1.175 121.560 120.200 0.308 0.000 2.031 84 E HA -0.259 4.092 4.350 0.001 0.000 0.193 84 E C 1.736 178.450 176.600 0.190 0.000 0.994 84 E CA 1.941 58.466 56.400 0.209 0.000 0.800 84 E CB -0.289 29.444 29.700 0.055 0.000 0.752 84 E HN 0.632 nan 8.360 nan 0.000 0.447 85 E N -0.087 120.192 120.200 0.132 0.000 2.268 85 E HA -0.118 4.233 4.350 0.001 0.000 0.195 85 E C 1.973 178.627 176.600 0.090 0.000 0.995 85 E CA 1.165 57.620 56.400 0.091 0.000 0.836 85 E CB -0.206 29.532 29.700 0.063 0.000 0.763 85 E HN 0.381 nan 8.360 nan 0.000 0.491 86 L N -0.191 121.103 121.223 0.118 0.000 2.357 86 L HA 0.210 4.551 4.340 0.001 0.000 0.211 86 L C 2.178 179.080 176.870 0.053 0.000 1.075 86 L CA 0.329 55.220 54.840 0.086 0.000 0.830 86 L CB 0.073 42.193 42.059 0.102 0.000 0.996 86 L HN 0.153 nan 8.230 nan 0.000 0.467 87 I N -1.085 119.534 120.570 0.082 0.000 3.081 87 I HA -0.040 4.131 4.170 0.001 0.000 0.274 87 I C 2.486 178.551 176.117 -0.086 0.000 1.178 87 I CA 0.050 61.301 61.300 -0.082 0.000 1.460 87 I CB 0.040 37.867 38.000 -0.288 0.000 1.137 87 I HN 0.087 nan 8.210 nan 0.000 0.443 88 R N 2.324 122.916 120.500 0.153 0.000 2.113 88 R HA -0.167 4.174 4.340 0.001 0.000 0.244 88 R C -0.763 175.566 176.300 0.049 0.000 1.142 88 R CA 2.204 58.424 56.100 0.200 0.000 0.953 88 R CB -1.675 28.759 30.300 0.224 0.000 0.860 88 R HN 0.189 nan 8.270 nan 0.000 0.438 89 P HA -0.036 nan 4.420 nan 0.000 0.230 89 P C 0.328 177.582 177.300 -0.077 0.000 1.158 89 P CA 1.046 64.127 63.100 -0.032 0.000 0.769 89 P CB 0.042 31.717 31.700 -0.041 0.000 0.807 90 L N -2.317 118.844 121.223 -0.104 0.000 2.592 90 L HA 0.127 4.468 4.340 0.001 0.000 0.227 90 L C 0.362 177.142 176.870 -0.149 0.000 1.127 90 L CA -0.079 54.674 54.840 -0.146 0.000 0.884 90 L CB -0.056 41.903 42.059 -0.167 0.000 1.065 90 L HN -0.257 nan 8.230 nan 0.000 0.457 91 V N 0.304 120.144 119.914 -0.124 0.000 2.394 91 V HA 0.385 4.505 4.120 0.001 0.000 0.282 91 V C -0.334 175.726 176.094 -0.057 0.000 1.031 91 V CA -0.401 61.831 62.300 -0.113 0.000 0.881 91 V CB 1.781 33.533 31.823 -0.118 0.000 0.982 91 V HN 0.107 nan 8.190 nan 0.000 0.451 92 E N 2.292 122.457 120.200 -0.058 0.000 2.392 92 E HA 0.327 4.678 4.350 0.001 0.000 0.269 92 E C -0.420 176.163 176.600 -0.028 0.000 0.924 92 E CA -0.797 55.581 56.400 -0.037 0.000 0.784 92 E CB 1.702 31.375 29.700 -0.045 0.000 1.292 92 E HN 0.691 nan 8.360 nan 0.000 0.447 93 E N 1.201 121.391 120.200 -0.016 0.000 2.481 93 E HA 0.157 4.508 4.350 0.001 0.000 0.240 93 E C 0.126 176.716 176.600 -0.017 0.000 1.193 93 E CA 1.252 57.645 56.400 -0.010 0.000 0.955 93 E CB -0.808 28.889 29.700 -0.006 0.000 1.006 93 E HN 0.744 nan 8.360 nan 0.000 0.483 94 G N 3.176 111.964 108.800 -0.020 0.000 2.421 94 G HA2 -0.195 3.766 3.960 0.001 0.000 0.188 94 G HA3 -0.195 3.766 3.960 0.001 0.000 0.188 94 G C 0.275 175.152 174.900 -0.038 0.000 1.001 94 G CA -0.118 44.967 45.100 -0.025 0.000 0.693 94 G HN 0.501 nan 8.290 nan 0.000 0.479 95 T N 3.340 117.862 114.554 -0.052 0.000 2.817 95 T HA 0.448 4.798 4.350 0.001 0.000 0.295 95 T C 0.448 175.099 174.700 -0.081 0.000 0.958 95 T CA 0.453 62.507 62.100 -0.078 0.000 1.157 95 T CB 0.948 69.751 68.868 -0.107 0.000 0.898 95 T HN 0.627 nan 8.240 nan 0.000 0.536 96 Q N 3.203 122.956 119.800 -0.078 0.000 2.245 96 Q HA 0.617 4.958 4.340 0.001 0.000 0.256 96 Q C -0.888 175.048 176.000 -0.105 0.000 0.942 96 Q CA -0.836 54.923 55.803 -0.074 0.000 0.896 96 Q CB 1.477 30.188 28.738 -0.045 0.000 1.272 96 Q HN 0.582 nan 8.270 nan 0.000 0.442 97 I N 2.732 123.232 120.570 -0.118 0.000 2.378 97 I HA 0.295 4.466 4.170 0.001 0.000 0.291 97 I C -0.955 175.099 176.117 -0.106 0.000 0.992 97 I CA -1.109 60.098 61.300 -0.155 0.000 1.154 97 I CB 1.653 39.506 38.000 -0.245 0.000 1.315 97 I HN 0.518 nan 8.210 nan 0.000 0.448 98 L N 6.488 127.659 121.223 -0.086 0.000 2.319 98 L HA 0.509 4.850 4.340 0.001 0.000 0.281 98 L C -0.225 176.611 176.870 -0.056 0.000 1.005 98 L CA 0.159 54.968 54.840 -0.052 0.000 0.828 98 L CB 1.695 43.751 42.059 -0.005 0.000 1.227 98 L HN 0.588 nan 8.230 nan 0.000 0.415 99 T N 5.706 120.221 114.554 -0.064 0.000 2.767 99 T HA 0.493 4.844 4.350 0.001 0.000 0.284 99 T C 0.504 175.175 174.700 -0.048 0.000 0.973 99 T CA -0.382 61.688 62.100 -0.050 0.000 0.996 99 T CB 0.438 69.271 68.868 -0.058 0.000 0.927 99 T HN 0.675 nan 8.240 nan 0.000 0.456 100 L N 3.896 125.103 121.223 -0.026 0.000 2.959 100 L HA 0.299 4.640 4.340 0.001 0.000 0.259 100 L C 0.919 177.781 176.870 -0.013 0.000 1.185 100 L CA -0.419 54.397 54.840 -0.041 0.000 0.998 100 L CB 0.190 42.235 42.059 -0.024 0.000 1.337 100 L HN 0.618 nan 8.230 nan 0.000 0.555 101 Q N 0.521 120.320 119.800 -0.002 0.000 2.354 101 Q HA 0.198 4.538 4.340 0.001 0.000 0.244 101 Q C -0.259 175.731 176.000 -0.016 0.000 0.969 101 Q CA -0.514 55.291 55.803 0.005 0.000 0.885 101 Q CB 0.645 29.393 28.738 0.018 0.000 1.241 101 Q HN 0.151 nan 8.270 nan 0.000 0.461 102 N N 0.587 119.284 118.700 -0.006 0.000 2.415 102 N HA 0.322 5.063 4.740 0.001 0.000 0.248 102 N C 0.486 175.979 175.510 -0.028 0.000 1.271 102 N CA 1.014 54.058 53.050 -0.011 0.000 0.913 102 N CB 0.572 39.077 38.487 0.031 0.000 1.129 102 N HN 0.855 nan 8.380 nan 0.000 0.444 103 G N -0.668 108.096 108.800 -0.061 0.000 2.660 103 G HA2 -0.190 3.770 3.960 0.001 0.000 0.215 103 G HA3 -0.190 3.770 3.960 0.001 0.000 0.215 103 G C -0.797 174.031 174.900 -0.121 0.000 1.345 103 G CA -0.580 44.463 45.100 -0.096 0.000 0.877 103 G HN 0.439 nan 8.290 nan 0.000 0.549 104 L N 0.192 121.345 121.223 -0.115 0.000 2.347 104 L HA 0.644 4.985 4.340 0.001 0.000 0.268 104 L C 1.967 178.860 176.870 0.038 0.000 1.019 104 L CA 0.394 55.176 54.840 -0.097 0.000 0.806 104 L CB 1.294 43.264 42.059 -0.149 0.000 1.339 104 L HN 2.361 nan 8.230 nan 0.000 0.463 105 G N 0.110 108.971 108.800 0.101 0.000 2.196 105 G HA2 -0.320 3.641 3.960 0.001 0.000 0.268 105 G HA3 -0.320 3.641 3.960 0.001 0.000 0.268 105 G C 0.822 175.774 174.900 0.086 0.000 0.975 105 G CA 0.705 45.911 45.100 0.176 0.000 0.648 105 G HN 0.671 nan 8.290 nan 0.000 0.538 106 N N 0.657 119.389 118.700 0.053 0.000 2.142 106 N HA -0.016 4.724 4.740 0.001 0.000 0.186 106 N C 1.973 177.455 175.510 -0.046 0.000 1.023 106 N CA 1.670 54.770 53.050 0.083 0.000 0.852 106 N CB -0.295 38.244 38.487 0.087 0.000 0.998 106 N HN 0.610 nan 8.380 nan 0.000 0.424 107 E N 1.121 121.234 120.200 -0.145 0.000 2.085 107 E HA -0.150 4.200 4.350 0.001 0.000 0.194 107 E C 1.830 178.053 176.600 -0.628 0.000 0.994 107 E CA 1.067 57.247 56.400 -0.367 0.000 0.801 107 E CB -0.114 29.376 29.700 -0.350 0.000 0.743 107 E HN 0.373 nan 8.360 nan 0.000 0.453 108 E N 0.281 120.207 120.200 -0.457 0.000 2.077 108 E HA -0.123 4.228 4.350 0.001 0.000 0.193 108 E C 1.917 178.431 176.600 -0.144 0.000 0.989 108 E CA 1.233 57.443 56.400 -0.318 0.000 0.800 108 E CB -0.268 29.460 29.700 0.047 0.000 0.746 108 E HN 0.308 nan 8.360 nan 0.000 0.452 109 A N 0.440 123.234 122.820 -0.043 0.000 1.873 109 A HA -0.132 4.189 4.320 0.001 0.000 0.215 109 A C 2.157 179.732 177.584 -0.015 0.000 1.186 109 A CA 1.127 53.194 52.037 0.050 0.000 0.616 109 A CB -0.634 18.507 19.000 0.235 0.000 0.823 109 A HN 0.196 nan 8.150 nan 0.000 0.442 110 L N -0.855 120.294 121.223 -0.123 0.000 2.217 110 L HA -0.108 4.233 4.340 0.001 0.000 0.211 110 L C 2.964 179.824 176.870 -0.017 0.000 1.107 110 L CA 0.800 55.571 54.840 -0.115 0.000 0.783 110 L CB -0.360 41.543 42.059 -0.261 0.000 0.919 110 L HN 0.427 nan 8.230 nan 0.000 0.442 111 A N -0.446 122.291 122.820 -0.139 0.000 1.929 111 A HA -0.138 4.183 4.320 0.001 0.000 0.216 111 A C 2.280 179.849 177.584 -0.025 0.000 1.176 111 A CA 1.961 53.948 52.037 -0.083 0.000 0.628 111 A CB -0.693 18.191 19.000 -0.193 0.000 0.816 111 A HN 0.381 nan 8.150 nan 0.000 0.444 112 T N -0.464 114.059 114.554 -0.051 0.000 3.055 112 T HA 0.122 4.473 4.350 0.001 0.000 0.265 112 T C 1.532 176.160 174.700 -0.119 0.000 1.111 112 T CA 0.859 62.932 62.100 -0.045 0.000 1.118 112 T CB -0.048 68.806 68.868 -0.023 0.000 0.909 112 T HN 0.306 nan 8.240 nan 0.000 0.501 113 L N -1.298 119.798 121.223 -0.213 0.000 2.515 113 L HA 0.331 4.671 4.340 0.001 0.000 0.223 113 L C 0.966 177.347 176.870 -0.814 0.000 1.079 113 L CA 0.612 55.135 54.840 -0.529 0.000 0.857 113 L CB 0.344 42.001 42.059 -0.670 0.000 1.050 113 L HN 0.212 nan 8.230 nan 0.000 0.476 114 F N -1.160 118.756 119.950 -0.057 0.000 2.835 114 F HA 0.483 5.010 4.527 0.001 0.000 0.341 114 F C 0.754 176.532 175.800 -0.036 0.000 0.940 114 F CA 0.192 58.160 58.000 -0.054 0.000 1.125 114 F CB 0.766 39.716 39.000 -0.083 0.000 0.974 114 F HN -0.152 nan 8.300 nan 0.000 0.601 115 G N 0.416 109.290 108.800 0.123 0.000 2.801 115 G HA2 0.354 4.315 3.960 0.001 0.000 0.648 115 G HA3 0.354 4.315 3.960 0.001 0.000 0.648 115 G C 0.281 175.237 174.900 0.095 0.000 1.415 115 G CA -0.511 44.643 45.100 0.090 0.000 0.887 115 G HN 0.358 nan 8.290 nan 0.000 0.627 116 A N 1.103 123.994 122.820 0.119 0.000 2.015 116 A HA 0.082 4.403 4.320 0.001 0.000 0.219 116 A C 2.145 179.842 177.584 0.189 0.000 1.163 116 A CA 2.073 54.235 52.037 0.207 0.000 0.646 116 A CB -0.260 18.906 19.000 0.277 0.000 0.806 116 A HN 1.133 nan 8.150 nan 0.000 0.448 117 E N 0.784 121.051 120.200 0.111 0.000 2.274 117 E HA -0.196 4.155 4.350 0.001 0.000 0.194 117 E C 1.597 178.232 176.600 0.060 0.000 0.996 117 E CA 1.051 57.497 56.400 0.078 0.000 0.840 117 E CB -0.393 29.336 29.700 0.049 0.000 0.772 117 E HN 0.727 nan 8.360 nan 0.000 0.491 118 R N 0.489 121.019 120.500 0.049 0.000 2.275 118 R HA 0.194 4.534 4.340 0.001 0.000 0.199 118 R C 0.469 176.767 176.300 -0.003 0.000 0.989 118 R CA 0.132 56.238 56.100 0.010 0.000 1.016 118 R CB 0.174 30.469 30.300 -0.007 0.000 0.918 118 R HN 0.105 nan 8.270 nan 0.000 0.473 119 I N 2.093 122.679 120.570 0.027 0.000 2.325 119 I HA 0.217 4.388 4.170 0.001 0.000 0.291 119 I C -0.178 175.966 176.117 0.046 0.000 1.019 119 I CA -1.035 60.263 61.300 -0.004 0.000 1.302 119 I CB 0.759 38.714 38.000 -0.076 0.000 1.401 119 I HN -0.065 nan 8.210 nan 0.000 0.485 120 I N 5.044 125.617 120.570 0.005 0.000 2.418 120 I HA 0.479 4.650 4.170 0.001 0.000 0.287 120 I C 0.667 176.781 176.117 -0.005 0.000 1.008 120 I CA -0.061 61.250 61.300 0.018 0.000 1.104 120 I CB 1.998 40.003 38.000 0.008 0.000 1.264 120 I HN 0.627 nan 8.210 nan 0.000 0.438 121 G N 3.530 112.337 108.800 0.011 0.000 2.377 121 G HA2 0.589 4.550 3.960 0.001 0.000 0.299 121 G HA3 0.589 4.550 3.960 0.001 0.000 0.299 121 G C -0.237 174.630 174.900 -0.055 0.000 1.150 121 G CA -0.580 44.509 45.100 -0.018 0.000 0.847 121 G HN 0.805 nan 8.290 nan 0.000 0.501 122 G N 0.360 109.103 108.800 -0.095 0.000 3.003 122 G HA2 0.492 4.453 3.960 0.001 0.000 0.293 122 G HA3 0.492 4.453 3.960 0.001 0.000 0.293 122 G C -0.633 174.149 174.900 -0.195 0.000 1.553 122 G CA -0.370 44.634 45.100 -0.160 0.000 1.078 122 G HN 1.131 nan 8.290 nan 0.000 0.550 123 V N 2.672 122.458 119.914 -0.214 0.000 2.455 123 V HA 0.777 4.897 4.120 0.001 0.000 0.273 123 V C 0.222 176.009 176.094 -0.511 0.000 1.045 123 V CA 0.091 62.203 62.300 -0.313 0.000 0.976 123 V CB 0.558 32.223 31.823 -0.265 0.000 0.993 123 V HN 1.049 nan 8.190 nan 0.000 0.475 124 A N 6.692 129.198 122.820 -0.524 0.000 2.365 124 A HA 0.881 5.202 4.320 0.001 0.000 0.318 124 A C -1.062 176.204 177.584 -0.529 0.000 1.091 124 A CA -0.607 51.156 52.037 -0.457 0.000 0.763 124 A CB 1.172 20.086 19.000 -0.143 0.000 1.248 124 A HN 0.878 nan 8.150 nan 0.000 0.442 125 F N 2.036 122.005 119.950 0.031 0.000 2.375 125 F HA 0.605 5.132 4.527 0.001 0.000 0.361 125 F C -0.183 175.643 175.800 0.043 0.000 1.117 125 F CA -0.515 57.486 58.000 0.001 0.000 1.037 125 F CB 1.320 40.284 39.000 -0.060 0.000 1.192 125 F HN 0.368 nan 8.300 nan 0.000 0.452 126 L N 3.607 124.932 121.223 0.170 0.000 2.476 126 L HA 0.459 4.799 4.340 0.001 0.000 0.269 126 L C -1.325 175.603 176.870 0.098 0.000 0.965 126 L CA -0.490 54.426 54.840 0.126 0.000 0.845 126 L CB 1.531 43.651 42.059 0.101 0.000 1.259 126 L HN 0.670 nan 8.230 nan 0.000 0.403 127 C N 3.205 122.539 119.300 0.056 0.000 2.227 127 C HA 0.573 5.034 4.460 0.001 0.000 0.333 127 C C 0.337 175.369 174.990 0.069 0.000 1.145 127 C CA -0.504 58.559 59.018 0.076 0.000 1.643 127 C CB -0.804 26.903 27.740 -0.055 0.000 2.185 127 C HN 0.744 nan 8.230 nan 0.000 0.497 128 S N 3.172 118.928 115.700 0.094 0.000 2.603 128 S HA 0.521 4.992 4.470 0.001 0.000 0.274 128 S C -1.279 173.371 174.600 0.083 0.000 1.168 128 S CA -0.690 57.545 58.200 0.058 0.000 0.963 128 S CB 1.069 64.255 63.200 -0.023 0.000 1.078 128 S HN 0.790 nan 8.310 nan 0.000 0.477 129 N N 2.536 121.288 118.700 0.085 0.000 2.372 129 N HA 0.480 5.221 4.740 0.001 0.000 0.291 129 N C -0.382 175.191 175.510 0.105 0.000 1.024 129 N CA -0.765 52.327 53.050 0.070 0.000 0.873 129 N CB 1.757 40.258 38.487 0.023 0.000 1.206 129 N HN 0.919 nan 8.380 nan 0.000 0.486 130 R N 0.155 120.715 120.500 0.100 0.000 2.782 130 R HA 0.784 5.125 4.340 0.001 0.000 0.258 130 R C 0.172 176.526 176.300 0.090 0.000 1.055 130 R CA -0.799 55.380 56.100 0.132 0.000 1.065 130 R CB 1.101 31.466 30.300 0.108 0.000 1.172 130 R HN 0.629 nan 8.270 nan 0.000 0.510 131 G N 0.168 109.028 108.800 0.101 0.000 4.718 131 G HA2 -0.010 3.951 3.960 0.001 0.000 0.221 131 G HA3 -0.010 3.951 3.960 0.001 0.000 0.221 131 G C -1.116 173.817 174.900 0.056 0.000 0.720 131 G CA -0.329 44.806 45.100 0.059 0.000 1.094 131 G HN 0.666 nan 8.290 nan 0.000 0.760 132 E N 0.644 120.892 120.200 0.080 0.000 2.334 132 E HA 0.377 4.728 4.350 0.001 0.000 0.280 132 E C -2.980 173.653 176.600 0.054 0.000 0.899 132 E CA -2.177 54.260 56.400 0.061 0.000 0.813 132 E CB 2.149 31.886 29.700 0.061 0.000 1.318 132 E HN -0.079 nan 8.360 nan 0.000 0.399 133 P HA -0.140 nan 4.420 nan 0.000 0.128 133 P C 0.677 177.973 177.300 -0.006 0.000 0.697 133 P CA 2.140 65.249 63.100 0.016 0.000 1.191 133 P CB -0.565 31.142 31.700 0.012 0.000 1.488 134 G N 1.139 109.929 108.800 -0.017 0.000 2.148 134 G HA2 -0.156 3.804 3.960 0.001 0.000 0.157 134 G HA3 -0.156 3.804 3.960 0.001 0.000 0.157 134 G C -0.305 174.560 174.900 -0.059 0.000 1.012 134 G CA -0.634 44.427 45.100 -0.066 0.000 0.677 134 G HN 0.491 nan 8.290 nan 0.000 0.506 135 E N -0.153 120.052 120.200 0.007 0.000 2.246 135 E HA 0.551 4.902 4.350 0.001 0.000 0.266 135 E C -0.482 176.156 176.600 0.064 0.000 0.880 135 E CA -0.849 55.578 56.400 0.043 0.000 0.762 135 E CB 2.879 32.696 29.700 0.194 0.000 1.180 135 E HN 0.182 nan 8.360 nan 0.000 0.416 136 V N 2.282 122.183 119.914 -0.021 0.000 2.555 136 V HA 0.356 4.477 4.120 0.001 0.000 0.302 136 V C -0.813 175.266 176.094 -0.026 0.000 1.038 136 V CA -0.976 61.346 62.300 0.036 0.000 0.887 136 V CB 1.325 33.167 31.823 0.031 0.000 0.991 136 V HN 0.672 nan 8.190 nan 0.000 0.434 137 H N 2.362 121.501 119.070 0.114 0.000 2.595 137 H HA 0.376 4.933 4.556 0.001 0.000 0.313 137 H C -0.175 175.183 175.328 0.050 0.000 1.023 137 H CA -0.295 55.825 56.048 0.120 0.000 1.218 137 H CB 0.658 30.467 29.762 0.078 0.000 1.403 137 H HN 0.786 nan 8.280 nan 0.000 0.477 138 H N 5.262 124.317 119.070 -0.025 0.000 2.782 138 H HA 0.123 4.679 4.556 0.001 0.000 0.285 138 H C 0.053 175.343 175.328 -0.063 0.000 1.093 138 H CA -0.223 55.697 56.048 -0.213 0.000 1.410 138 H CB 0.652 30.166 29.762 -0.413 0.000 1.439 138 H HN 0.694 nan 8.280 nan 0.000 0.469 139 L N 4.133 125.231 121.223 -0.209 0.000 2.556 139 L HA 0.340 4.681 4.340 0.001 0.000 0.226 139 L C 0.947 177.647 176.870 -0.282 0.000 1.089 139 L CA 0.470 55.198 54.840 -0.187 0.000 0.864 139 L CB 0.723 42.761 42.059 -0.036 0.000 1.067 139 L HN 0.728 nan 8.230 nan 0.000 0.477 140 G N -1.763 106.818 108.800 -0.364 0.000 2.387 140 G HA2 0.492 4.453 3.960 0.001 0.000 0.294 140 G HA3 0.492 4.453 3.960 0.001 0.000 0.294 140 G C -0.401 174.482 174.900 -0.027 0.000 1.509 140 G CA -0.075 44.886 45.100 -0.232 0.000 0.806 140 G HN 0.094 nan 8.290 nan 0.000 0.546 141 A N -0.628 122.217 122.820 0.042 0.000 5.584 141 A HA 0.381 4.702 4.320 0.001 0.000 0.303 141 A C 2.222 179.988 177.584 0.305 0.000 1.923 141 A CA 3.359 55.484 52.037 0.146 0.000 0.717 141 A CB -1.346 17.717 19.000 0.104 0.000 1.281 141 A HN 3.150 nan 8.150 nan 0.000 0.379 142 G N -2.648 106.316 108.800 0.274 0.000 2.273 142 G HA2 0.115 4.076 3.960 0.001 0.000 0.162 142 G HA3 0.115 4.076 3.960 0.001 0.000 0.162 142 G C 0.087 175.194 174.900 0.346 0.000 1.006 142 G CA 1.033 46.330 45.100 0.329 0.000 0.704 142 G HN 1.822 nan 8.290 nan 0.000 0.487 143 R N 0.481 121.140 120.500 0.265 0.000 2.590 143 R HA 0.645 4.986 4.340 0.001 0.000 0.274 143 R C -0.316 176.059 176.300 0.126 0.000 1.061 143 R CA 0.006 56.222 56.100 0.195 0.000 1.081 143 R CB 0.797 31.212 30.300 0.190 0.000 0.984 143 R HN 0.255 nan 8.270 nan 0.000 0.448 144 I N 2.890 123.431 120.570 -0.048 0.000 2.569 144 I HA 0.373 4.544 4.170 0.001 0.000 0.296 144 I C -0.219 175.820 176.117 -0.131 0.000 1.028 144 I CA -1.181 59.988 61.300 -0.218 0.000 1.082 144 I CB 2.116 39.785 38.000 -0.552 0.000 1.264 144 I HN 0.519 nan 8.210 nan 0.000 0.429 145 I N 6.294 126.785 120.570 -0.130 0.000 2.382 145 I HA 0.355 4.526 4.170 0.001 0.000 0.286 145 I C -0.520 175.535 176.117 -0.103 0.000 1.002 145 I CA -0.391 60.869 61.300 -0.067 0.000 1.135 145 I CB 1.276 39.284 38.000 0.013 0.000 1.288 145 I HN 0.270 nan 8.210 nan 0.000 0.448 146 L N 5.884 127.056 121.223 -0.084 0.000 2.312 146 L HA 0.779 5.119 4.340 0.001 0.000 0.281 146 L C 0.472 177.325 176.870 -0.028 0.000 1.070 146 L CA -0.336 54.464 54.840 -0.067 0.000 0.805 146 L CB 1.500 43.530 42.059 -0.048 0.000 1.174 146 L HN 0.707 nan 8.230 nan 0.000 0.434 147 G N 1.766 110.557 108.800 -0.016 0.000 2.718 147 G HA2 0.503 4.464 3.960 0.001 0.000 0.295 147 G HA3 0.503 4.464 3.960 0.001 0.000 0.295 147 G C -1.513 173.403 174.900 0.026 0.000 1.421 147 G CA -0.523 44.580 45.100 0.005 0.000 0.902 147 G HN 0.602 nan 8.290 nan 0.000 0.501 148 E N 0.331 120.552 120.200 0.034 0.000 2.250 148 E HA 0.474 4.825 4.350 0.001 0.000 0.269 148 E C -0.006 176.657 176.600 0.105 0.000 1.018 148 E CA -0.883 55.557 56.400 0.066 0.000 0.873 148 E CB 2.120 31.847 29.700 0.045 0.000 1.134 148 E HN 0.252 nan 8.360 nan 0.000 0.403 149 F N 1.484 121.429 119.950 -0.009 0.000 2.149 149 F HA 0.132 4.659 4.527 0.001 0.000 0.294 149 F C 0.648 176.450 175.800 0.004 0.000 1.095 149 F CA 0.625 58.624 58.000 -0.002 0.000 1.276 149 F CB 0.406 39.407 39.000 0.002 0.000 1.023 149 F HN 0.324 nan 8.300 nan 0.000 0.480 150 L N 3.474 124.704 121.223 0.011 0.000 2.265 150 L HA 0.332 4.673 4.340 0.001 0.000 0.289 150 L C -2.177 174.672 176.870 -0.036 0.000 1.033 150 L CA -1.577 53.216 54.840 -0.079 0.000 0.814 150 L CB 1.193 43.262 42.059 0.017 0.000 1.203 150 L HN 0.022 nan 8.230 nan 0.000 0.423 151 P HA 0.166 nan 4.420 nan 0.000 0.236 151 P C -0.684 176.602 177.300 -0.024 0.000 1.749 151 P CA -0.200 62.874 63.100 -0.043 0.000 0.994 151 P CB -0.053 31.609 31.700 -0.062 0.000 1.599 152 R N -0.884 119.608 120.500 -0.013 0.000 2.778 152 R HA 0.486 4.827 4.340 0.001 0.000 0.277 152 R C -0.312 175.988 176.300 0.001 0.000 0.977 152 R CA -0.757 55.339 56.100 -0.007 0.000 0.950 152 R CB 0.700 30.996 30.300 -0.006 0.000 1.165 152 R HN -0.246 nan 8.270 nan 0.000 0.474 153 D N 0.003 120.404 120.400 0.000 0.000 2.541 153 D HA 0.011 4.652 4.640 0.001 0.000 0.261 153 D C 0.951 177.251 176.300 -0.000 0.000 1.415 153 D CA 0.642 54.641 54.000 -0.002 0.000 1.059 153 D CB -0.502 40.297 40.800 -0.003 0.000 0.971 153 D HN 0.575 nan 8.370 nan 0.000 0.308 154 T N -1.888 112.666 114.554 0.000 0.000 3.426 154 T HA 0.278 4.629 4.350 0.001 0.000 0.195 154 T C 1.921 176.622 174.700 0.002 0.000 0.963 154 T CA 0.594 62.695 62.100 0.000 0.000 1.154 154 T CB -0.485 68.383 68.868 -0.001 0.000 1.377 154 T HN 0.150 nan 8.240 nan 0.000 0.342 155 G N 1.897 110.697 108.800 0.000 0.000 2.443 155 G HA2 -0.084 3.877 3.960 0.001 0.000 0.219 155 G HA3 -0.084 3.877 3.960 0.001 0.000 0.219 155 G C 1.723 176.623 174.900 -0.000 0.000 1.131 155 G CA 0.323 45.423 45.100 -0.000 0.000 0.775 155 G HN 0.417 nan 8.290 nan 0.000 0.547 156 R N 0.250 120.750 120.500 -0.000 0.000 2.113 156 R HA -0.106 4.234 4.340 0.001 0.000 0.244 156 R C 2.358 178.661 176.300 0.005 0.000 1.142 156 R CA 1.046 57.146 56.100 0.000 0.000 0.953 156 R CB -0.706 29.596 30.300 0.002 0.000 0.860 156 R HN 0.335 nan 8.270 nan 0.000 0.438 157 I N 0.963 121.539 120.570 0.009 0.000 2.333 157 I HA -0.139 4.032 4.170 0.001 0.000 0.246 157 I C 2.174 178.303 176.117 0.019 0.000 1.106 157 I CA 1.031 62.340 61.300 0.014 0.000 1.411 157 I CB -0.851 37.156 38.000 0.011 0.000 1.082 157 I HN 0.122 nan 8.210 nan 0.000 0.420 158 E N 0.751 120.959 120.200 0.013 0.000 2.152 158 E HA -0.158 4.192 4.350 0.001 0.000 0.192 158 E C 2.008 178.618 176.600 0.016 0.000 0.983 158 E CA 0.692 57.101 56.400 0.015 0.000 0.818 158 E CB 0.061 29.765 29.700 0.008 0.000 0.758 158 E HN 0.543 nan 8.360 nan 0.000 0.467 159 E N 0.511 120.716 120.200 0.007 0.000 2.106 159 E HA -0.099 4.251 4.350 0.001 0.000 0.192 159 E C 2.234 178.832 176.600 -0.003 0.000 0.984 159 E CA 0.593 56.991 56.400 -0.003 0.000 0.806 159 E CB -0.016 29.675 29.700 -0.015 0.000 0.750 159 E HN 0.186 nan 8.360 nan 0.000 0.458 160 L N 0.410 121.642 121.223 0.015 0.000 2.093 160 L HA -0.101 4.239 4.340 0.001 0.000 0.208 160 L C 2.579 179.541 176.870 0.153 0.000 1.085 160 L CA 0.805 55.669 54.840 0.039 0.000 0.755 160 L CB -0.481 41.627 42.059 0.082 0.000 0.904 160 L HN 0.121 nan 8.230 nan 0.000 0.435 161 A N 0.412 123.309 122.820 0.128 0.000 1.902 161 A HA -0.153 4.168 4.320 0.001 0.000 0.217 161 A C 2.539 180.192 177.584 0.115 0.000 1.181 161 A CA 1.834 53.950 52.037 0.132 0.000 0.623 161 A CB -0.664 18.372 19.000 0.060 0.000 0.818 161 A HN 0.385 nan 8.150 nan 0.000 0.443 162 A N -0.878 121.977 122.820 0.059 0.000 1.929 162 A HA -0.031 4.290 4.320 0.001 0.000 0.216 162 A C 2.229 179.823 177.584 0.017 0.000 1.176 162 A CA 1.610 53.668 52.037 0.034 0.000 0.628 162 A CB -0.511 18.496 19.000 0.012 0.000 0.816 162 A HN 0.601 nan 8.150 nan 0.000 0.444 163 M N -1.600 117.991 119.600 -0.016 0.000 2.108 163 M HA -0.145 4.336 4.480 0.001 0.000 0.261 163 M C 1.783 178.007 176.300 -0.127 0.000 1.066 163 M CA 1.935 57.173 55.300 -0.104 0.000 1.107 163 M CB -0.295 32.193 32.600 -0.188 0.000 1.356 163 M HN 0.365 nan 8.290 nan 0.000 0.406 164 F N 0.523 120.441 119.950 -0.053 0.000 2.146 164 F HA -0.118 4.410 4.527 0.001 0.000 0.298 164 F C 2.538 178.318 175.800 -0.033 0.000 1.096 164 F CA 1.525 59.490 58.000 -0.058 0.000 1.275 164 F CB -0.493 38.456 39.000 -0.086 0.000 1.008 164 F HN 0.136 nan 8.300 nan 0.000 0.480 165 R N -0.449 120.147 120.500 0.162 0.000 2.115 165 R HA -0.161 4.180 4.340 0.001 0.000 0.230 165 R C 2.158 178.486 176.300 0.048 0.000 1.111 165 R CA 0.998 57.153 56.100 0.091 0.000 0.976 165 R CB -0.434 29.904 30.300 0.064 0.000 0.870 165 R HN 0.295 nan 8.270 nan 0.000 0.445 166 Q N 0.009 119.820 119.800 0.019 0.000 2.369 166 Q HA -0.017 4.323 4.340 0.001 0.000 0.206 166 Q C 1.357 177.341 176.000 -0.027 0.000 0.963 166 Q CA 1.037 56.833 55.803 -0.012 0.000 0.894 166 Q CB 0.328 29.048 28.738 -0.030 0.000 0.965 166 Q HN 0.312 nan 8.270 nan 0.000 0.475 167 A N -0.895 121.916 122.820 -0.016 0.000 2.195 167 A HA 0.306 4.626 4.320 0.001 0.000 0.210 167 A C 1.277 178.861 177.584 0.000 0.000 1.165 167 A CA 0.893 52.913 52.037 -0.028 0.000 0.806 167 A CB 0.099 19.077 19.000 -0.036 0.000 0.847 167 A HN 0.414 nan 8.150 nan 0.000 0.482 168 G N -1.199 107.624 108.800 0.039 0.000 2.140 168 G HA2 -0.115 3.846 3.960 0.001 0.000 0.211 168 G HA3 -0.115 3.846 3.960 0.001 0.000 0.211 168 G C -0.143 174.823 174.900 0.109 0.000 1.013 168 G CA -0.006 45.128 45.100 0.056 0.000 0.705 168 G HN 0.823 nan 8.290 nan 0.000 0.508 169 V N 0.543 120.545 119.914 0.148 0.000 2.398 169 V HA 0.456 4.576 4.120 0.001 0.000 0.286 169 V C 0.277 176.442 176.094 0.117 0.000 1.026 169 V CA -0.747 61.661 62.300 0.180 0.000 0.868 169 V CB 1.820 33.795 31.823 0.254 0.000 0.982 169 V HN 0.339 nan 8.190 nan 0.000 0.443 170 D N 3.466 123.928 120.400 0.104 0.000 2.357 170 D HA 0.048 4.688 4.640 0.001 0.000 0.265 170 D C -0.459 175.858 176.300 0.027 0.000 1.334 170 D CA 0.278 54.319 54.000 0.068 0.000 0.984 170 D CB 0.229 41.074 40.800 0.076 0.000 1.077 170 D HN 0.584 nan 8.370 nan 0.000 0.514 171 C N 5.417 124.726 119.300 0.015 0.000 2.271 171 C HA 0.609 5.070 4.460 0.001 0.000 0.323 171 C C 0.011 174.998 174.990 -0.006 0.000 1.245 171 C CA -0.746 58.254 59.018 -0.031 0.000 1.548 171 C CB -0.103 27.628 27.740 -0.016 0.000 2.214 171 C HN 0.619 nan 8.230 nan 0.000 0.477 172 R N 2.649 123.142 120.500 -0.011 0.000 2.782 172 R HA 0.771 5.111 4.340 0.001 0.000 0.258 172 R C -0.513 175.783 176.300 -0.007 0.000 1.055 172 R CA -0.059 56.043 56.100 0.003 0.000 1.065 172 R CB 1.302 31.613 30.300 0.017 0.000 1.172 172 R HN 0.648 nan 8.270 nan 0.000 0.510 173 T N 0.547 115.101 114.554 0.001 0.000 2.886 173 T HA 0.501 4.852 4.350 0.001 0.000 0.292 173 T C -1.314 173.387 174.700 0.002 0.000 1.012 173 T CA -0.424 61.675 62.100 -0.001 0.000 0.982 173 T CB 1.532 70.402 68.868 0.003 0.000 1.018 173 T HN 0.547 nan 8.240 nan 0.000 0.451 174 T N 0.948 115.502 114.554 0.000 0.000 2.903 174 T HA 0.370 4.720 4.350 0.001 0.000 0.299 174 T C -0.158 174.542 174.700 0.000 0.000 1.093 174 T CA -0.686 61.415 62.100 0.002 0.000 1.002 174 T CB 1.372 70.243 68.868 0.006 0.000 1.127 174 T HN 0.430 nan 8.240 nan 0.000 0.488 175 D N 1.380 121.779 120.400 -0.002 0.000 2.333 175 D HA 0.101 4.742 4.640 0.001 0.000 0.208 175 D C 0.020 176.315 176.300 -0.009 0.000 0.984 175 D CA 0.489 54.485 54.000 -0.006 0.000 0.873 175 D CB 0.345 41.140 40.800 -0.008 0.000 0.935 175 D HN 0.458 nan 8.370 nan 0.000 0.521 176 D N 0.776 121.173 120.400 -0.004 0.000 2.479 176 D HA 0.057 4.697 4.640 0.001 0.000 0.247 176 D C 1.010 177.315 176.300 0.009 0.000 1.119 176 D CA -0.417 53.581 54.000 -0.003 0.000 0.922 176 D CB 0.862 41.659 40.800 -0.005 0.000 1.014 176 D HN -0.135 nan 8.370 nan 0.000 0.510 177 L N 3.843 125.074 121.223 0.013 0.000 2.141 177 L HA 0.035 4.376 4.340 0.001 0.000 0.209 177 L C 1.937 178.836 176.870 0.049 0.000 1.094 177 L CA 1.703 56.560 54.840 0.029 0.000 0.763 177 L CB -0.202 41.884 42.059 0.046 0.000 0.908 177 L HN 0.185 nan 8.230 nan 0.000 0.437 178 K N -0.682 119.752 120.400 0.057 0.000 2.026 178 K HA -0.211 4.110 4.320 0.001 0.000 0.208 178 K C 2.416 179.127 176.600 0.185 0.000 1.048 178 K CA 1.521 57.877 56.287 0.116 0.000 0.929 178 K CB -0.165 32.375 32.500 0.067 0.000 0.713 178 K HN 0.257 nan 8.250 nan 0.000 0.439 179 R N -0.004 120.547 120.500 0.084 0.000 2.096 179 R HA -0.103 4.238 4.340 0.001 0.000 0.235 179 R C 2.066 178.419 176.300 0.087 0.000 1.127 179 R CA 1.328 57.464 56.100 0.059 0.000 0.968 179 R CB -0.158 30.136 30.300 -0.010 0.000 0.861 179 R HN 0.210 nan 8.270 nan 0.000 0.440 180 A N 0.938 123.798 122.820 0.067 0.000 1.930 180 A HA -0.089 4.232 4.320 0.001 0.000 0.217 180 A C 2.093 179.717 177.584 0.067 0.000 1.175 180 A CA 0.800 52.877 52.037 0.066 0.000 0.627 180 A CB -0.289 18.733 19.000 0.036 0.000 0.815 180 A HN 0.172 nan 8.150 nan 0.000 0.443 181 R N -1.405 119.121 120.500 0.044 0.000 2.075 181 R HA -0.143 4.198 4.340 0.001 0.000 0.232 181 R C 1.896 178.176 176.300 -0.033 0.000 1.126 181 R CA 1.351 57.429 56.100 -0.036 0.000 0.963 181 R CB -0.731 29.505 30.300 -0.106 0.000 0.858 181 R HN 0.777 nan 8.270 nan 0.000 0.435 182 W N 1.397 122.684 121.300 -0.022 0.000 2.425 182 W HA -0.048 4.613 4.660 0.002 0.000 0.277 182 W C 2.118 178.663 176.519 0.043 0.000 1.231 182 W CA 0.601 57.939 57.345 -0.013 0.000 1.248 182 W CB -0.050 29.374 29.460 -0.059 0.000 1.117 182 W HN 0.237 nan 8.180 nan 0.000 0.568 183 E N 0.132 120.486 120.200 0.256 0.000 2.150 183 E HA -0.211 4.140 4.350 0.001 0.000 0.193 183 E C 2.039 178.869 176.600 0.382 0.000 0.985 183 E CA 0.910 57.463 56.400 0.255 0.000 0.814 183 E CB -0.125 29.646 29.700 0.118 0.000 0.752 183 E HN 0.197 nan 8.360 nan 0.000 0.466 184 K N 0.413 120.990 120.400 0.296 0.000 2.155 184 K HA -0.105 4.215 4.320 0.001 0.000 0.203 184 K C 1.921 178.692 176.600 0.284 0.000 1.052 184 K CA 0.341 56.824 56.287 0.326 0.000 0.948 184 K CB 0.138 32.732 32.500 0.157 0.000 0.728 184 K HN 0.035 nan 8.250 nan 0.000 0.448 185 L N 0.887 122.200 121.223 0.150 0.000 2.191 185 L HA -0.142 4.199 4.340 0.001 0.000 0.212 185 L C 2.070 179.036 176.870 0.160 0.000 1.103 185 L CA 1.173 56.046 54.840 0.055 0.000 0.769 185 L CB -0.568 41.407 42.059 -0.140 0.000 0.908 185 L HN -0.042 nan 8.230 nan 0.000 0.438 186 V N -2.351 117.739 119.914 0.293 0.000 2.490 186 V HA -0.294 3.826 4.120 0.001 0.000 0.250 186 V C 2.039 178.328 176.094 0.324 0.000 1.061 186 V CA 1.662 64.151 62.300 0.315 0.000 1.064 186 V CB -0.593 31.499 31.823 0.447 0.000 0.670 186 V HN 0.638 nan 8.190 nan 0.000 0.461 187 W N 0.491 121.940 121.300 0.248 0.000 2.574 187 W HA 0.063 4.723 4.660 0.001 0.000 0.282 187 W C 2.171 178.892 176.519 0.336 0.000 1.197 187 W CA 0.730 58.285 57.345 0.350 0.000 1.376 187 W CB -0.013 29.659 29.460 0.352 0.000 1.091 187 W HN 0.175 nan 8.180 nan 0.000 0.569 188 N N 0.348 119.325 118.700 0.461 0.000 2.396 188 N HA -0.072 4.669 4.740 0.001 0.000 0.180 188 N C 1.600 177.093 175.510 -0.028 0.000 1.028 188 N CA 1.434 54.653 53.050 0.282 0.000 0.893 188 N CB -0.283 38.346 38.487 0.237 0.000 0.967 188 N HN 0.192 nan 8.380 nan 0.000 0.440 189 I N 1.123 121.616 120.570 -0.129 0.000 2.206 189 I HA -0.087 4.084 4.170 0.001 0.000 0.239 189 I C -0.753 175.314 176.117 -0.083 0.000 1.078 189 I CA 0.828 61.949 61.300 -0.299 0.000 1.367 189 I CB -1.108 36.715 38.000 -0.295 0.000 1.078 189 I HN 0.068 nan 8.210 nan 0.000 0.413 190 P HA -0.148 nan 4.420 nan 0.000 0.216 190 P C 1.656 178.684 177.300 -0.454 0.000 1.153 190 P CA 1.836 64.727 63.100 -0.348 0.000 0.848 190 P CB -0.079 31.263 31.700 -0.597 0.000 0.787 191 F N 0.524 120.279 119.950 -0.325 0.000 2.147 191 F HA 0.002 4.530 4.527 0.001 0.000 0.291 191 F C 2.232 177.916 175.800 -0.193 0.000 1.093 191 F CA 1.054 58.803 58.000 -0.419 0.000 1.263 191 F CB -1.510 36.878 39.000 -1.020 0.000 1.036 191 F HN -0.159 nan 8.300 nan 0.000 0.481 192 N N 0.021 118.764 118.700 0.071 0.000 2.430 192 N HA -0.099 4.642 4.740 0.001 0.000 0.186 192 N C 1.892 177.551 175.510 0.248 0.000 1.032 192 N CA 0.941 54.098 53.050 0.179 0.000 0.893 192 N CB -0.365 38.260 38.487 0.229 0.000 0.957 192 N HN 0.332 nan 8.380 nan 0.000 0.442 193 G N 0.284 109.268 108.800 0.307 0.000 2.456 193 G HA2 -0.109 3.852 3.960 0.001 0.000 0.213 193 G HA3 -0.109 3.852 3.960 0.001 0.000 0.213 193 G C 1.219 176.155 174.900 0.060 0.000 1.215 193 G CA 0.218 45.481 45.100 0.271 0.000 0.805 193 G HN 0.047 nan 8.290 nan 0.000 0.537 194 L N 0.905 122.138 121.223 0.018 0.000 2.046 194 L HA -0.021 4.320 4.340 0.001 0.000 0.208 194 L C 3.027 179.901 176.870 0.007 0.000 1.077 194 L CA 0.847 55.676 54.840 -0.018 0.000 0.747 194 L CB -0.963 41.056 42.059 -0.068 0.000 0.896 194 L HN 0.311 nan 8.230 nan 0.000 0.432 195 C N -1.276 118.046 119.300 0.035 0.000 2.440 195 C HA -0.038 4.423 4.460 0.001 0.000 0.278 195 C C 2.930 177.929 174.990 0.015 0.000 1.295 195 C CA 0.397 59.435 59.018 0.033 0.000 1.738 195 C CB -1.402 26.365 27.740 0.045 0.000 1.987 195 C HN 0.583 nan 8.230 nan 0.000 0.492 196 A N 0.232 123.067 122.820 0.024 0.000 1.929 196 A HA -0.014 4.307 4.320 0.001 0.000 0.216 196 A C 2.032 179.609 177.584 -0.012 0.000 1.176 196 A CA 1.251 53.296 52.037 0.012 0.000 0.628 196 A CB -0.524 18.497 19.000 0.034 0.000 0.816 196 A HN 0.478 nan 8.150 nan 0.000 0.444 197 L N -0.271 120.939 121.223 -0.023 0.000 2.005 197 L HA 0.008 4.349 4.340 0.001 0.000 0.207 197 L C 1.891 178.744 176.870 -0.028 0.000 1.072 197 L CA 1.829 56.645 54.840 -0.040 0.000 0.744 197 L CB -0.399 41.627 42.059 -0.055 0.000 0.895 197 L HN 0.345 nan 8.230 nan 0.000 0.433 198 L N 0.388 121.599 121.223 -0.019 0.000 2.591 198 L HA 0.057 4.398 4.340 0.001 0.000 0.228 198 L C 0.419 177.282 176.870 -0.011 0.000 1.133 198 L CA 0.079 54.910 54.840 -0.015 0.000 0.880 198 L CB -0.679 41.374 42.059 -0.010 0.000 1.033 198 L HN 0.466 nan 8.230 nan 0.000 0.450 199 Q N 0.267 120.060 119.800 -0.011 0.000 2.426 199 Q HA -0.270 4.071 4.340 0.001 0.000 0.359 199 Q C -0.589 175.405 176.000 -0.010 0.000 1.381 199 Q CA 0.727 56.523 55.803 -0.012 0.000 1.060 199 Q CB -1.942 26.787 28.738 -0.015 0.000 1.253 199 Q HN 0.610 nan 8.270 nan 0.000 0.363 200 Q N 0.473 120.270 119.800 -0.005 0.000 2.345 200 Q HA 0.552 4.893 4.340 0.001 0.000 0.275 200 Q C -2.554 173.447 176.000 0.003 0.000 1.063 200 Q CA -2.297 53.506 55.803 -0.001 0.000 0.819 200 Q CB 2.685 31.427 28.738 0.007 0.000 1.356 200 Q HN 0.191 nan 8.270 nan 0.000 0.418 201 P HA -0.066 nan 4.420 nan 0.000 0.272 201 P C 0.897 178.218 177.300 0.036 0.000 1.240 201 P CA -0.092 63.008 63.100 -0.000 0.000 0.791 201 P CB 0.682 32.380 31.700 -0.003 0.000 0.978 202 V N -0.764 119.180 119.914 0.051 0.000 2.469 202 V HA -0.257 3.864 4.120 0.001 0.000 0.251 202 V C 1.996 178.136 176.094 0.076 0.000 1.064 202 V CA 2.205 64.549 62.300 0.074 0.000 1.066 202 V CB -1.862 29.940 31.823 -0.035 0.000 0.667 202 V HN 0.536 nan 8.190 nan 0.000 0.461 203 N N 1.409 120.136 118.700 0.046 0.000 2.244 203 N HA -0.139 4.601 4.740 0.001 0.000 0.183 203 N C 1.786 177.322 175.510 0.044 0.000 1.016 203 N CA 2.020 55.093 53.050 0.038 0.000 0.866 203 N CB -0.658 37.842 38.487 0.021 0.000 0.980 203 N HN 0.554 nan 8.380 nan 0.000 0.430 204 L N 0.070 121.318 121.223 0.042 0.000 2.044 204 L HA -0.029 4.312 4.340 0.001 0.000 0.205 204 L C 2.312 179.209 176.870 0.046 0.000 1.075 204 L CA 0.685 55.547 54.840 0.035 0.000 0.747 204 L CB -0.385 41.688 42.059 0.025 0.000 0.903 204 L HN -0.003 nan 8.230 nan 0.000 0.435 205 I N -0.458 120.153 120.570 0.069 0.000 2.208 205 I HA -0.304 3.867 4.170 0.001 0.000 0.245 205 I C 2.010 178.178 176.117 0.085 0.000 1.097 205 I CA 1.330 62.676 61.300 0.076 0.000 1.363 205 I CB -0.255 37.818 38.000 0.121 0.000 1.051 205 I HN 0.150 nan 8.210 nan 0.000 0.413 206 L N -0.051 121.243 121.223 0.118 0.000 2.554 206 L HA 0.113 4.454 4.340 0.001 0.000 0.226 206 L C 2.325 179.233 176.870 0.063 0.000 1.137 206 L CA 1.064 55.969 54.840 0.109 0.000 0.863 206 L CB -1.484 40.657 42.059 0.137 0.000 0.985 206 L HN 0.192 nan 8.230 nan 0.000 0.451 207 A N -0.805 122.043 122.820 0.048 0.000 1.968 207 A HA -0.041 4.280 4.320 0.001 0.000 0.217 207 A C 1.451 179.051 177.584 0.026 0.000 1.169 207 A CA 0.555 52.611 52.037 0.032 0.000 0.638 207 A CB -0.131 18.883 19.000 0.025 0.000 0.812 207 A HN 0.261 nan 8.150 nan 0.000 0.446 208 R N 0.290 120.804 120.500 0.025 0.000 2.368 208 R HA 0.265 4.606 4.340 0.001 0.000 0.302 208 R C 0.186 176.496 176.300 0.018 0.000 1.002 208 R CA 0.137 56.248 56.100 0.017 0.000 0.929 208 R CB 0.939 31.247 30.300 0.012 0.000 1.073 208 R HN 0.487 nan 8.270 nan 0.000 0.464 209 D N 2.069 122.478 120.400 0.015 0.000 2.117 209 D HA -0.185 4.456 4.640 0.001 0.000 0.197 209 D C 1.567 177.873 176.300 0.011 0.000 0.987 209 D CA 1.392 55.401 54.000 0.015 0.000 0.829 209 D CB -0.309 40.499 40.800 0.013 0.000 0.961 209 D HN 0.363 nan 8.370 nan 0.000 0.460 210 V N -1.504 118.414 119.914 0.007 0.000 2.667 210 V HA -0.087 4.034 4.120 0.001 0.000 0.252 210 V C 2.124 178.216 176.094 -0.003 0.000 1.065 210 V CA 1.468 63.770 62.300 0.002 0.000 1.083 210 V CB -0.694 31.130 31.823 0.001 0.000 0.692 210 V HN 0.102 nan 8.190 nan 0.000 0.468 211 S N 0.395 116.094 115.700 -0.002 0.000 2.387 211 S HA -0.031 4.440 4.470 0.001 0.000 0.226 211 S C 2.095 176.686 174.600 -0.015 0.000 1.026 211 S CA 1.354 59.549 58.200 -0.009 0.000 0.972 211 S CB -0.322 62.878 63.200 -0.001 0.000 0.814 211 S HN 0.602 nan 8.310 nan 0.000 0.477 212 R N 1.359 121.861 120.500 0.004 0.000 2.096 212 R HA -0.034 4.307 4.340 0.001 0.000 0.235 212 R C 2.375 178.673 176.300 -0.003 0.000 1.127 212 R CA 1.221 57.327 56.100 0.010 0.000 0.968 212 R CB -0.218 30.100 30.300 0.030 0.000 0.861 212 R HN 0.305 nan 8.270 nan 0.000 0.440 213 K N 1.016 121.415 120.400 -0.001 0.000 2.147 213 K HA -0.101 4.220 4.320 0.001 0.000 0.205 213 K C 2.055 178.647 176.600 -0.013 0.000 1.049 213 K CA 0.885 57.171 56.287 -0.002 0.000 0.936 213 K CB -0.011 32.490 32.500 0.002 0.000 0.722 213 K HN 0.144 nan 8.250 nan 0.000 0.446 214 L N 0.565 121.773 121.223 -0.025 0.000 2.005 214 L HA -0.166 4.174 4.340 0.001 0.000 0.207 214 L C 2.119 178.950 176.870 -0.066 0.000 1.072 214 L CA 1.222 56.039 54.840 -0.038 0.000 0.744 214 L CB -0.263 41.771 42.059 -0.042 0.000 0.895 214 L HN 0.066 nan 8.230 nan 0.000 0.433 215 V N 0.329 120.178 119.914 -0.108 0.000 2.324 215 V HA -0.351 3.770 4.120 0.001 0.000 0.250 215 V C 2.672 178.699 176.094 -0.112 0.000 1.060 215 V CA 2.311 64.496 62.300 -0.191 0.000 1.042 215 V CB -0.909 30.744 31.823 -0.283 0.000 0.650 215 V HN 0.555 nan 8.190 nan 0.000 0.450 216 R N 0.820 121.290 120.500 -0.049 0.000 2.096 216 R HA -0.159 4.181 4.340 0.001 0.000 0.240 216 R C 2.274 178.575 176.300 0.002 0.000 1.139 216 R CA 2.196 58.292 56.100 -0.007 0.000 0.952 216 R CB -0.879 29.427 30.300 0.010 0.000 0.854 216 R HN 0.492 nan 8.270 nan 0.000 0.436 217 G N 0.379 109.176 108.800 -0.005 0.000 2.448 217 G HA2 -0.115 3.846 3.960 0.001 0.000 0.218 217 G HA3 -0.115 3.846 3.960 0.001 0.000 0.218 217 G C 1.458 176.365 174.900 0.011 0.000 1.135 217 G CA 0.600 45.704 45.100 0.007 0.000 0.784 217 G HN 0.297 nan 8.290 nan 0.000 0.543 218 I N 0.325 120.891 120.570 -0.008 0.000 2.202 218 I HA -0.143 4.028 4.170 0.001 0.000 0.242 218 I C 2.900 179.032 176.117 0.025 0.000 1.091 218 I CA 0.982 62.284 61.300 0.003 0.000 1.368 218 I CB -0.183 37.795 38.000 -0.036 0.000 1.058 218 I HN 0.148 nan 8.210 nan 0.000 0.410 219 M N 0.105 119.712 119.600 0.012 0.000 2.149 219 M HA -0.236 4.245 4.480 0.001 0.000 0.261 219 M C 2.312 178.666 176.300 0.090 0.000 1.064 219 M CA 1.863 57.200 55.300 0.062 0.000 1.102 219 M CB -0.343 32.293 32.600 0.060 0.000 1.369 219 M HN 0.256 nan 8.290 nan 0.000 0.408 220 L N -0.479 120.783 121.223 0.065 0.000 2.217 220 L HA -0.163 4.177 4.340 0.001 0.000 0.211 220 L C 2.219 179.121 176.870 0.053 0.000 1.107 220 L CA 1.058 55.934 54.840 0.061 0.000 0.783 220 L CB -0.384 41.703 42.059 0.047 0.000 0.919 220 L HN 0.316 nan 8.230 nan 0.000 0.442 221 E N -0.611 119.625 120.200 0.059 0.000 2.107 221 E HA -0.154 4.196 4.350 0.001 0.000 0.191 221 E C 2.246 178.899 176.600 0.089 0.000 0.982 221 E CA 1.086 57.524 56.400 0.064 0.000 0.809 221 E CB 0.092 29.835 29.700 0.071 0.000 0.756 221 E HN 0.272 nan 8.360 nan 0.000 0.459 222 V N 1.294 121.287 119.914 0.133 0.000 2.358 222 V HA -0.242 3.879 4.120 0.001 0.000 0.246 222 V C 2.231 178.413 176.094 0.148 0.000 1.047 222 V CA 1.398 63.841 62.300 0.238 0.000 1.035 222 V CB -0.359 31.620 31.823 0.261 0.000 0.658 222 V HN 0.240 nan 8.190 nan 0.000 0.452 223 I N 0.672 121.295 120.570 0.088 0.000 2.226 223 I HA -0.246 3.924 4.170 0.001 0.000 0.245 223 I C 2.625 178.667 176.117 -0.124 0.000 1.100 223 I CA 1.624 62.924 61.300 -0.000 0.000 1.374 223 I CB -0.492 37.543 38.000 0.059 0.000 1.057 223 I HN 0.278 nan 8.210 nan 0.000 0.413 224 A N 0.404 123.178 122.820 -0.076 0.000 2.015 224 A HA -0.079 4.241 4.320 0.001 0.000 0.219 224 A C 2.359 179.827 177.584 -0.194 0.000 1.163 224 A CA 1.704 53.676 52.037 -0.108 0.000 0.646 224 A CB -1.183 17.795 19.000 -0.037 0.000 0.806 224 A HN 0.479 nan 8.150 nan 0.000 0.448 225 G N -1.016 107.657 108.800 -0.212 0.000 2.464 225 G HA2 0.183 4.143 3.960 0.001 0.000 0.217 225 G HA3 0.183 4.143 3.960 0.001 0.000 0.217 225 G C 1.577 175.923 174.900 -0.924 0.000 1.138 225 G CA 1.056 45.956 45.100 -0.333 0.000 0.793 225 G HN 0.677 nan 8.290 nan 0.000 0.539 226 A N 1.442 123.603 122.820 -1.100 0.000 1.872 226 A HA 0.003 4.323 4.320 0.001 0.000 0.214 226 A C 2.114 179.151 177.584 -0.912 0.000 1.187 226 A CA 1.382 52.535 52.037 -1.472 0.000 0.614 226 A CB -0.352 18.169 19.000 -0.798 0.000 0.826 226 A HN 0.277 nan 8.150 nan 0.000 0.442 227 N N 0.200 118.491 118.700 -0.681 0.000 2.573 227 N HA 0.026 4.767 4.740 0.001 0.000 0.187 227 N C 0.889 175.933 175.510 -0.776 0.000 1.107 227 N CA 1.033 53.584 53.050 -0.831 0.000 0.918 227 N CB -0.126 37.937 38.487 -0.707 0.000 0.966 227 N HN 0.472 nan 8.380 nan 0.000 0.448 228 A N -0.541 121.981 122.820 -0.496 0.000 2.594 228 A HA 0.227 4.548 4.320 0.001 0.000 0.287 228 A C 1.179 178.619 177.584 -0.239 0.000 1.227 228 A CA -0.235 51.628 52.037 -0.291 0.000 0.952 228 A CB 0.366 19.266 19.000 -0.167 0.000 1.161 228 A HN -0.054 nan 8.150 nan 0.000 0.524 229 Q N -0.110 119.488 119.800 -0.338 0.000 2.246 229 Q HA 0.336 4.676 4.340 0.001 0.000 0.202 229 Q C 0.920 176.835 176.000 -0.141 0.000 0.883 229 Q CA 0.666 56.334 55.803 -0.225 0.000 0.952 229 Q CB -0.079 28.452 28.738 -0.345 0.000 1.078 229 Q HN 1.018 nan 8.270 nan 0.000 0.493 230 G N 0.675 109.394 108.800 -0.135 0.000 2.289 230 G HA2 -0.253 3.708 3.960 0.001 0.000 0.280 230 G HA3 -0.253 3.708 3.960 0.001 0.000 0.280 230 G C -0.590 174.264 174.900 -0.076 0.000 1.089 230 G CA -0.089 44.971 45.100 -0.068 0.000 0.939 230 G HN 0.206 nan 8.290 nan 0.000 0.499 231 L N -0.173 120.968 121.223 -0.135 0.000 2.452 231 L HA 0.621 4.962 4.340 0.001 0.000 0.267 231 L C 1.919 178.788 176.870 -0.001 0.000 1.188 231 L CA 1.093 55.869 54.840 -0.107 0.000 0.821 231 L CB 0.773 42.701 42.059 -0.218 0.000 1.102 231 L HN 0.496 nan 8.230 nan 0.000 0.470 232 A N 1.397 124.220 122.820 0.004 0.000 1.968 232 A HA 0.032 4.352 4.320 0.001 0.000 0.217 232 A C 0.992 178.619 177.584 0.071 0.000 1.169 232 A CA 1.487 53.542 52.037 0.030 0.000 0.638 232 A CB -0.179 18.825 19.000 0.007 0.000 0.812 232 A HN 0.651 nan 8.150 nan 0.000 0.446 233 T N -1.768 112.833 114.554 0.077 0.000 2.952 233 T HA 0.539 4.889 4.350 0.001 0.000 0.305 233 T C -1.101 173.698 174.700 0.165 0.000 1.064 233 T CA -0.679 61.495 62.100 0.125 0.000 1.008 233 T CB 0.421 69.320 68.868 0.052 0.000 1.078 233 T HN 0.134 nan 8.240 nan 0.000 0.459 234 F N 3.665 123.575 119.950 -0.067 0.000 2.484 234 F HA 0.435 4.963 4.527 0.001 0.000 0.360 234 F C 0.956 176.704 175.800 -0.086 0.000 1.101 234 F CA -0.794 57.159 58.000 -0.079 0.000 1.251 234 F CB 0.746 39.709 39.000 -0.063 0.000 1.132 234 F HN 0.418 nan 8.300 nan 0.000 0.570 235 I N 4.274 124.812 120.570 -0.052 0.000 2.363 235 I HA 0.188 4.359 4.170 0.001 0.000 0.292 235 I C 0.410 176.533 176.117 0.009 0.000 1.075 235 I CA -0.295 60.954 61.300 -0.085 0.000 1.333 235 I CB 0.384 38.278 38.000 -0.176 0.000 1.415 235 I HN 0.573 nan 8.210 nan 0.000 0.502 236 A N 5.371 128.219 122.820 0.048 0.000 2.351 236 A HA 0.298 4.619 4.320 0.001 0.000 0.257 236 A C -0.321 177.329 177.584 0.109 0.000 1.087 236 A CA -0.706 51.383 52.037 0.086 0.000 0.798 236 A CB 0.171 19.220 19.000 0.081 0.000 1.033 236 A HN 0.765 nan 8.150 nan 0.000 0.488 237 D N 0.086 120.549 120.400 0.105 0.000 2.345 237 D HA 0.469 5.110 4.640 0.001 0.000 0.247 237 D C 0.903 177.273 176.300 0.117 0.000 1.108 237 D CA 0.449 54.521 54.000 0.120 0.000 0.894 237 D CB 0.871 41.725 40.800 0.090 0.000 1.203 237 D HN 1.051 nan 8.370 nan 0.000 0.430 238 G N 0.483 109.361 108.800 0.130 0.000 2.428 238 G HA2 -0.325 3.635 3.960 0.001 0.000 0.199 238 G HA3 -0.325 3.635 3.960 0.001 0.000 0.199 238 G C 0.700 175.689 174.900 0.149 0.000 1.005 238 G CA -0.014 45.154 45.100 0.114 0.000 0.671 238 G HN 0.523 nan 8.290 nan 0.000 0.485 239 Y N 1.861 122.196 120.300 0.058 0.000 2.352 239 Y HA 0.098 4.649 4.550 0.001 0.000 0.292 239 Y C 2.759 178.716 175.900 0.095 0.000 1.136 239 Y CA 2.139 60.279 58.100 0.067 0.000 1.227 239 Y CB 0.088 38.588 38.460 0.067 0.000 0.991 239 Y HN 0.185 nan 8.280 nan 0.000 0.545 240 V N 0.566 120.547 119.914 0.112 0.000 2.255 240 V HA -0.361 3.760 4.120 0.001 0.000 0.247 240 V C 1.720 177.830 176.094 0.027 0.000 1.051 240 V CA 2.385 64.722 62.300 0.062 0.000 1.018 240 V CB -0.761 31.113 31.823 0.085 0.000 0.641 240 V HN 0.385 nan 8.190 nan 0.000 0.445 241 D N -0.010 120.414 120.400 0.040 0.000 2.149 241 D HA -0.164 4.476 4.640 0.001 0.000 0.198 241 D C 1.881 178.196 176.300 0.026 0.000 0.990 241 D CA 1.351 55.376 54.000 0.041 0.000 0.839 241 D CB -0.361 40.467 40.800 0.046 0.000 0.948 241 D HN 0.434 nan 8.370 nan 0.000 0.460 242 D N -0.160 120.225 120.400 -0.025 0.000 2.097 242 D HA -0.104 4.537 4.640 0.001 0.000 0.195 242 D C 1.963 178.237 176.300 -0.043 0.000 0.989 242 D CA 0.823 54.786 54.000 -0.061 0.000 0.827 242 D CB -0.129 40.590 40.800 -0.134 0.000 0.966 242 D HN 0.142 nan 8.370 nan 0.000 0.456 243 M N -0.038 119.494 119.600 -0.114 0.000 2.319 243 M HA -0.031 4.450 4.480 0.001 0.000 0.265 243 M C 2.086 178.573 176.300 0.313 0.000 1.068 243 M CA 0.453 55.815 55.300 0.103 0.000 1.118 243 M CB -0.691 31.953 32.600 0.074 0.000 1.395 243 M HN 0.015 nan 8.290 nan 0.000 0.435 244 L N 0.443 121.791 121.223 0.209 0.000 2.044 244 L HA -0.130 4.211 4.340 0.001 0.000 0.205 244 L C 2.209 179.182 176.870 0.171 0.000 1.075 244 L CA 1.798 56.775 54.840 0.228 0.000 0.747 244 L CB -0.573 41.576 42.059 0.151 0.000 0.903 244 L HN 0.311 nan 8.230 nan 0.000 0.435 245 E N -1.684 118.594 120.200 0.129 0.000 2.204 245 E HA -0.234 4.117 4.350 0.001 0.000 0.194 245 E C 1.965 178.631 176.600 0.109 0.000 0.989 245 E CA 0.947 57.404 56.400 0.095 0.000 0.824 245 E CB -0.204 29.541 29.700 0.075 0.000 0.756 245 E HN 0.395 nan 8.360 nan 0.000 0.477 246 F N 1.491 121.436 119.950 -0.009 0.000 2.186 246 F HA -0.146 4.382 4.527 0.001 0.000 0.299 246 F C 2.017 177.792 175.800 -0.041 0.000 1.090 246 F CA 1.501 59.470 58.000 -0.052 0.000 1.307 246 F CB -0.297 38.642 39.000 -0.101 0.000 1.019 246 F HN -0.141 nan 8.300 nan 0.000 0.489 247 T N -0.808 113.695 114.554 -0.085 0.000 3.023 247 T HA -0.128 4.223 4.350 0.001 0.000 0.266 247 T C 1.668 176.269 174.700 -0.166 0.000 1.093 247 T CA 1.050 63.035 62.100 -0.192 0.000 1.129 247 T CB -0.339 68.423 68.868 -0.177 0.000 0.899 247 T HN 0.320 nan 8.240 nan 0.000 0.491 248 D N 1.433 121.791 120.400 -0.071 0.000 2.219 248 D HA 0.024 4.664 4.640 0.001 0.000 0.205 248 D C 1.937 178.194 176.300 -0.073 0.000 0.970 248 D CA 0.652 54.629 54.000 -0.038 0.000 0.851 248 D CB 0.070 40.876 40.800 0.010 0.000 0.943 248 D HN 0.435 nan 8.370 nan 0.000 0.488 249 A N -0.326 122.416 122.820 -0.130 0.000 2.275 249 A HA 0.151 4.472 4.320 0.001 0.000 0.212 249 A C 1.955 179.421 177.584 -0.197 0.000 1.201 249 A CA -0.146 51.809 52.037 -0.137 0.000 0.843 249 A CB -0.152 18.775 19.000 -0.121 0.000 0.873 249 A HN 0.138 nan 8.150 nan 0.000 0.492 250 M N -0.951 118.495 119.600 -0.256 0.000 2.492 250 M HA 0.134 4.615 4.480 0.001 0.000 0.262 250 M C 1.594 177.827 176.300 -0.112 0.000 1.090 250 M CA 1.016 56.159 55.300 -0.263 0.000 1.110 250 M CB -0.105 32.302 32.600 -0.321 0.000 1.407 250 M HN 0.637 nan 8.290 nan 0.000 0.470 251 G N 0.803 109.560 108.800 -0.070 0.000 2.536 251 G HA2 -0.342 3.619 3.960 0.001 0.000 0.280 251 G HA3 -0.342 3.619 3.960 0.001 0.000 0.280 251 G C 0.060 174.970 174.900 0.016 0.000 1.152 251 G CA 0.155 45.240 45.100 -0.024 0.000 0.970 251 G HN 0.498 nan 8.290 nan 0.000 0.549 252 E N 0.634 120.853 120.200 0.032 0.000 2.280 252 E HA 0.438 4.789 4.350 0.001 0.000 0.279 252 E C -0.446 176.209 176.600 0.091 0.000 1.325 252 E CA -0.488 55.938 56.400 0.043 0.000 1.486 252 E CB -0.300 29.412 29.700 0.019 0.000 1.466 252 E HN 0.461 nan 8.360 nan 0.000 0.473 253 Y N 1.627 121.912 120.300 -0.026 0.000 2.316 253 Y HA 0.183 4.733 4.550 0.001 0.000 0.331 253 Y C -0.381 175.536 175.900 0.029 0.000 1.083 253 Y CA -0.445 57.652 58.100 -0.004 0.000 1.206 253 Y CB 0.576 39.033 38.460 -0.005 0.000 1.195 253 Y HN -0.036 nan 8.280 nan 0.000 0.497 254 K N 8.841 128.916 120.400 -0.542 0.000 2.389 254 K HA 0.323 4.643 4.320 0.001 0.000 0.261 254 K C -2.666 173.476 176.600 -0.764 0.000 1.014 254 K CA -1.853 54.157 56.287 -0.461 0.000 0.920 254 K CB 1.320 33.690 32.500 -0.217 0.000 1.149 254 K HN 0.475 nan 8.250 nan 0.000 0.444 255 P HA -0.078 nan 4.420 nan 0.000 0.271 255 P C 0.897 178.159 177.300 -0.063 0.000 1.238 255 P CA 0.023 62.976 63.100 -0.245 0.000 0.794 255 P CB 0.577 32.338 31.700 0.102 0.000 0.959 256 S N 0.055 115.815 115.700 0.100 0.000 2.383 256 S HA -0.211 4.260 4.470 0.001 0.000 0.229 256 S C 1.867 176.525 174.600 0.098 0.000 1.030 256 S CA 1.321 59.586 58.200 0.108 0.000 1.002 256 S CB -1.051 62.246 63.200 0.162 0.000 0.829 256 S HN 0.330 nan 8.310 nan 0.000 0.467 257 M N 1.115 120.787 119.600 0.119 0.000 2.175 257 M HA -0.037 4.444 4.480 0.001 0.000 0.264 257 M C 2.590 178.928 176.300 0.063 0.000 1.063 257 M CA 1.560 56.928 55.300 0.113 0.000 1.119 257 M CB -0.310 32.381 32.600 0.152 0.000 1.377 257 M HN 0.508 nan 8.290 nan 0.000 0.415 258 E N 0.587 120.807 120.200 0.032 0.000 2.106 258 E HA -0.178 4.172 4.350 0.001 0.000 0.192 258 E C 1.818 178.412 176.600 -0.010 0.000 0.984 258 E CA 0.876 57.275 56.400 -0.001 0.000 0.806 258 E CB 0.247 29.928 29.700 -0.031 0.000 0.750 258 E HN 0.354 nan 8.360 nan 0.000 0.458 259 I N 1.900 122.463 120.570 -0.013 0.000 2.252 259 I HA -0.222 3.949 4.170 0.001 0.000 0.245 259 I C 1.741 177.869 176.117 0.018 0.000 1.102 259 I CA 1.232 62.528 61.300 -0.007 0.000 1.385 259 I CB -1.098 36.898 38.000 -0.007 0.000 1.064 259 I HN 0.105 nan 8.210 nan 0.000 0.414 260 D N 0.428 120.853 120.400 0.042 0.000 2.219 260 D HA -0.173 4.467 4.640 0.001 0.000 0.205 260 D C 2.249 178.568 176.300 0.031 0.000 0.970 260 D CA 0.790 54.824 54.000 0.057 0.000 0.851 260 D CB -0.101 40.760 40.800 0.101 0.000 0.943 260 D HN 0.226 nan 8.370 nan 0.000 0.488 261 R N 1.303 121.815 120.500 0.021 0.000 2.066 261 R HA -0.063 4.278 4.340 0.001 0.000 0.232 261 R C 1.862 178.159 176.300 -0.005 0.000 1.131 261 R CA 1.276 57.378 56.100 0.003 0.000 0.955 261 R CB -0.108 30.192 30.300 -0.000 0.000 0.851 261 R HN 0.085 nan 8.270 nan 0.000 0.432 262 E N -0.129 120.068 120.200 -0.005 0.000 2.150 262 E HA -0.162 4.189 4.350 0.001 0.000 0.193 262 E C 1.706 178.301 176.600 -0.008 0.000 0.985 262 E CA 1.336 57.730 56.400 -0.010 0.000 0.814 262 E CB 0.086 29.777 29.700 -0.015 0.000 0.752 262 E HN 0.504 nan 8.360 nan 0.000 0.466 263 E N -0.867 119.333 120.200 -0.000 0.000 2.299 263 E HA 0.009 4.359 4.350 0.001 0.000 0.193 263 E C 1.017 177.616 176.600 -0.002 0.000 0.998 263 E CA 0.421 56.823 56.400 0.003 0.000 0.851 263 E CB 0.466 30.175 29.700 0.016 0.000 0.795 263 E HN 0.341 nan 8.360 nan 0.000 0.492 264 G N 2.216 111.012 108.800 -0.007 0.000 2.141 264 G HA2 -0.298 3.663 3.960 0.001 0.000 0.231 264 G HA3 -0.298 3.663 3.960 0.001 0.000 0.231 264 G C 0.145 175.025 174.900 -0.033 0.000 0.984 264 G CA 0.287 45.375 45.100 -0.020 0.000 0.660 264 G HN 0.309 nan 8.290 nan 0.000 0.525 265 R N 0.368 120.855 120.500 -0.022 0.000 2.500 265 R HA 0.731 5.071 4.340 0.001 0.000 0.277 265 R C -2.051 174.188 176.300 -0.103 0.000 1.026 265 R CA -1.559 54.510 56.100 -0.052 0.000 1.058 265 R CB 0.950 31.264 30.300 0.022 0.000 1.078 265 R HN 0.128 nan 8.270 nan 0.000 0.509 266 P HA 0.016 nan 4.420 nan 0.000 0.271 266 P C -0.753 176.476 177.300 -0.119 0.000 1.233 266 P CA -0.133 62.760 63.100 -0.345 0.000 0.789 266 P CB 0.584 31.836 31.700 -0.746 0.000 0.951 267 L N 0.655 121.879 121.223 0.001 0.000 2.330 267 L HA 0.333 4.673 4.340 0.001 0.000 0.271 267 L C 1.036 178.061 176.870 0.258 0.000 1.013 267 L CA -0.647 54.288 54.840 0.157 0.000 0.816 267 L CB 1.153 43.267 42.059 0.091 0.000 1.287 267 L HN 0.300 nan 8.230 nan 0.000 0.435 268 E N 2.389 122.759 120.200 0.283 0.000 2.422 268 E HA 0.065 4.415 4.350 0.001 0.000 0.267 268 E C 0.966 177.708 176.600 0.237 0.000 1.466 268 E CA -0.150 56.402 56.400 0.252 0.000 1.767 268 E CB 0.115 29.918 29.700 0.172 0.000 1.471 268 E HN 0.485 nan 8.360 nan 0.000 0.446 269 I N 0.621 121.324 120.570 0.223 0.000 2.226 269 I HA -0.274 3.897 4.170 0.001 0.000 0.245 269 I C 2.446 178.706 176.117 0.238 0.000 1.100 269 I CA 1.071 62.521 61.300 0.250 0.000 1.374 269 I CB -1.362 36.687 38.000 0.081 0.000 1.057 269 I HN 0.227 nan 8.210 nan 0.000 0.413 270 A N 1.366 124.280 122.820 0.156 0.000 1.873 270 A HA -0.165 4.156 4.320 0.001 0.000 0.218 270 A C 2.600 180.249 177.584 0.108 0.000 1.193 270 A CA 2.679 54.786 52.037 0.117 0.000 0.629 270 A CB -0.911 18.142 19.000 0.087 0.000 0.826 270 A HN 0.454 nan 8.150 nan 0.000 0.447 271 A N -0.753 122.123 122.820 0.094 0.000 1.874 271 A HA 0.095 4.415 4.320 0.001 0.000 0.214 271 A C 2.122 179.710 177.584 0.006 0.000 1.189 271 A CA 1.366 53.432 52.037 0.049 0.000 0.615 271 A CB -0.526 18.492 19.000 0.030 0.000 0.830 271 A HN 0.451 nan 8.150 nan 0.000 0.443 272 I N -2.191 118.391 120.570 0.019 0.000 2.286 272 I HA -0.155 4.016 4.170 0.001 0.000 0.245 272 I C 2.052 177.999 176.117 -0.284 0.000 1.104 272 I CA 1.325 62.539 61.300 -0.143 0.000 1.397 272 I CB -0.136 37.785 38.000 -0.132 0.000 1.072 272 I HN 0.342 nan 8.210 nan 0.000 0.417 273 F N -0.798 119.160 119.950 0.013 0.000 2.480 273 F HA 0.153 4.680 4.527 0.001 0.000 0.280 273 F C 2.442 178.259 175.800 0.028 0.000 1.002 273 F CA 0.076 58.088 58.000 0.019 0.000 1.325 273 F CB -0.303 38.711 39.000 0.024 0.000 1.134 273 F HN -0.334 nan 8.300 nan 0.000 0.646 274 R N 0.366 121.003 120.500 0.228 0.000 2.090 274 R HA -0.030 4.310 4.340 0.001 0.000 0.228 274 R C 1.918 178.279 176.300 0.102 0.000 1.110 274 R CA 1.757 57.941 56.100 0.140 0.000 0.973 274 R CB -1.392 28.970 30.300 0.102 0.000 0.869 274 R HN 0.274 nan 8.270 nan 0.000 0.440 275 T N 0.956 115.566 114.554 0.093 0.000 2.737 275 T HA -0.042 4.309 4.350 0.001 0.000 0.265 275 T C -1.060 173.759 174.700 0.198 0.000 1.038 275 T CA 0.948 63.113 62.100 0.109 0.000 1.144 275 T CB -1.075 67.869 68.868 0.127 0.000 0.866 275 T HN 0.185 nan 8.240 nan 0.000 0.434 276 P HA 0.050 nan 4.420 nan 0.000 0.219 276 P C 1.357 178.824 177.300 0.278 0.000 1.146 276 P CA 0.738 63.897 63.100 0.099 0.000 0.808 276 P CB -0.209 31.379 31.700 -0.187 0.000 0.779 277 L N -1.089 120.249 121.223 0.193 0.000 2.044 277 L HA -0.088 4.253 4.340 0.001 0.000 0.205 277 L C 2.523 179.483 176.870 0.151 0.000 1.075 277 L CA 1.430 56.375 54.840 0.176 0.000 0.747 277 L CB -1.236 40.907 42.059 0.139 0.000 0.903 277 L HN -0.078 nan 8.230 nan 0.000 0.435 278 A N -0.728 122.155 122.820 0.105 0.000 1.908 278 A HA -0.263 4.057 4.320 0.001 0.000 0.218 278 A C 2.075 179.674 177.584 0.025 0.000 1.181 278 A CA 1.715 53.764 52.037 0.020 0.000 0.627 278 A CB -0.841 18.115 19.000 -0.073 0.000 0.818 278 A HN 0.377 nan 8.150 nan 0.000 0.445 279 Y N -0.170 120.220 120.300 0.150 0.000 2.220 279 Y HA 0.031 4.581 4.550 0.001 0.000 0.291 279 Y C 2.758 178.771 175.900 0.187 0.000 1.129 279 Y CA 0.926 59.145 58.100 0.198 0.000 1.161 279 Y CB -0.751 37.898 38.460 0.314 0.000 0.997 279 Y HN 0.321 nan 8.280 nan 0.000 0.522 280 G N -0.929 108.093 108.800 0.369 0.000 2.421 280 G HA2 -0.158 3.803 3.960 0.001 0.000 0.217 280 G HA3 -0.158 3.803 3.960 0.001 0.000 0.217 280 G C 1.837 176.813 174.900 0.127 0.000 1.143 280 G CA 0.775 46.001 45.100 0.210 0.000 0.784 280 G HN 0.436 nan 8.290 nan 0.000 0.541 281 A N 0.329 123.220 122.820 0.119 0.000 2.014 281 A HA 0.134 4.454 4.320 0.001 0.000 0.218 281 A C 2.245 179.864 177.584 0.059 0.000 1.163 281 A CA 1.334 53.415 52.037 0.073 0.000 0.652 281 A CB -0.263 18.773 19.000 0.060 0.000 0.808 281 A HN 0.306 nan 8.150 nan 0.000 0.449 282 R N -0.557 119.987 120.500 0.072 0.000 2.323 282 R HA 0.026 4.367 4.340 0.001 0.000 0.198 282 R C 0.562 176.905 176.300 0.071 0.000 0.988 282 R CA 0.749 56.885 56.100 0.060 0.000 1.041 282 R CB 0.177 30.507 30.300 0.050 0.000 0.926 282 R HN 0.346 nan 8.270 nan 0.000 0.476 283 E N -1.318 118.925 120.200 0.071 0.000 2.601 283 E HA 0.171 4.522 4.350 0.001 0.000 0.219 283 E C 0.276 176.892 176.600 0.026 0.000 0.964 283 E CA 0.512 56.938 56.400 0.044 0.000 1.050 283 E CB 1.514 31.230 29.700 0.028 0.000 1.068 283 E HN 0.322 nan 8.360 nan 0.000 0.496 284 G N 2.007 110.826 108.800 0.033 0.000 2.248 284 G HA2 -0.252 3.709 3.960 0.001 0.000 0.252 284 G HA3 -0.252 3.709 3.960 0.001 0.000 0.252 284 G C -0.159 174.754 174.900 0.022 0.000 1.085 284 G CA -0.029 45.086 45.100 0.026 0.000 0.845 284 G HN 0.131 nan 8.290 nan 0.000 0.494 285 I N 0.985 121.573 120.570 0.029 0.000 2.389 285 I HA 0.650 4.820 4.170 0.001 0.000 0.288 285 I C 0.676 176.818 176.117 0.042 0.000 0.999 285 I CA -0.461 60.854 61.300 0.025 0.000 1.129 285 I CB 1.891 39.894 38.000 0.005 0.000 1.288 285 I HN 0.419 nan 8.210 nan 0.000 0.444 286 A N 7.423 130.265 122.820 0.036 0.000 2.451 286 A HA 0.551 4.871 4.320 0.001 0.000 0.266 286 A C 0.105 177.720 177.584 0.051 0.000 1.119 286 A CA 0.019 52.081 52.037 0.042 0.000 0.786 286 A CB -0.121 18.898 19.000 0.033 0.000 1.061 286 A HN 0.758 nan 8.150 nan 0.000 0.503 287 M N 4.783 124.423 119.600 0.067 0.000 2.999 287 M HA 0.228 4.709 4.480 0.001 0.000 0.206 287 M C -1.933 174.411 176.300 0.072 0.000 1.111 287 M CA -1.433 53.914 55.300 0.079 0.000 0.946 287 M CB 1.552 34.221 32.600 0.115 0.000 1.330 287 M HN 0.433 nan 8.290 nan 0.000 0.533 288 P HA -0.075 nan 4.420 nan 0.000 0.217 288 P C 1.022 178.348 177.300 0.043 0.000 1.150 288 P CA 1.295 64.420 63.100 0.042 0.000 0.832 288 P CB 0.144 31.862 31.700 0.031 0.000 0.787 289 R N -0.674 119.854 120.500 0.046 0.000 2.090 289 R HA -0.021 4.320 4.340 0.001 0.000 0.228 289 R C 2.096 178.437 176.300 0.069 0.000 1.110 289 R CA 0.991 57.116 56.100 0.043 0.000 0.973 289 R CB -1.058 29.262 30.300 0.034 0.000 0.869 289 R HN 0.090 nan 8.270 nan 0.000 0.440 290 V N 1.227 121.204 119.914 0.104 0.000 2.343 290 V HA -0.245 3.876 4.120 0.001 0.000 0.247 290 V C 2.161 178.350 176.094 0.158 0.000 1.051 290 V CA 1.768 64.174 62.300 0.177 0.000 1.036 290 V CB -0.468 31.469 31.823 0.191 0.000 0.654 290 V HN 0.341 nan 8.190 nan 0.000 0.451 291 E N -0.353 119.908 120.200 0.102 0.000 2.007 291 E HA -0.285 4.066 4.350 0.001 0.000 0.194 291 E C 2.232 178.844 176.600 0.020 0.000 0.999 291 E CA 1.949 58.387 56.400 0.064 0.000 0.811 291 E CB -0.231 29.499 29.700 0.051 0.000 0.762 291 E HN 0.536 nan 8.360 nan 0.000 0.450 292 M N 0.642 120.250 119.600 0.014 0.000 2.113 292 M HA -0.275 4.205 4.480 0.001 0.000 0.255 292 M C 2.327 178.603 176.300 -0.041 0.000 1.073 292 M CA 1.571 56.865 55.300 -0.010 0.000 1.091 292 M CB -0.215 32.383 32.600 -0.003 0.000 1.309 292 M HN 0.181 nan 8.290 nan 0.000 0.407 293 L N 0.680 121.882 121.223 -0.035 0.000 2.013 293 L HA -0.171 4.170 4.340 0.001 0.000 0.212 293 L C 2.553 179.262 176.870 -0.269 0.000 1.073 293 L CA 2.491 57.268 54.840 -0.105 0.000 0.753 293 L CB -1.248 40.801 42.059 -0.017 0.000 0.890 293 L HN 0.433 nan 8.230 nan 0.000 0.432 294 A N -1.974 120.695 122.820 -0.253 0.000 1.902 294 A HA -0.196 4.125 4.320 0.001 0.000 0.217 294 A C 2.223 179.677 177.584 -0.217 0.000 1.181 294 A CA 2.274 54.095 52.037 -0.360 0.000 0.623 294 A CB -1.140 17.812 19.000 -0.080 0.000 0.818 294 A HN 0.537 nan 8.150 nan 0.000 0.443 295 T N 0.555 115.038 114.554 -0.117 0.000 2.737 295 T HA -0.082 4.269 4.350 0.001 0.000 0.265 295 T C 1.793 176.437 174.700 -0.093 0.000 1.038 295 T CA 1.484 63.535 62.100 -0.082 0.000 1.144 295 T CB -0.428 68.412 68.868 -0.046 0.000 0.866 295 T HN 0.330 nan 8.240 nan 0.000 0.434 296 L N 0.203 121.365 121.223 -0.102 0.000 2.191 296 L HA -0.050 4.291 4.340 0.001 0.000 0.212 296 L C 2.370 179.173 176.870 -0.112 0.000 1.103 296 L CA 0.468 55.253 54.840 -0.092 0.000 0.769 296 L CB -0.520 41.489 42.059 -0.083 0.000 0.908 296 L HN 0.173 nan 8.230 nan 0.000 0.438 297 L N 0.212 121.333 121.223 -0.170 0.000 2.005 297 L HA -0.192 4.149 4.340 0.001 0.000 0.207 297 L C 2.683 179.477 176.870 -0.127 0.000 1.072 297 L CA 1.901 56.630 54.840 -0.183 0.000 0.744 297 L CB -0.855 41.004 42.059 -0.333 0.000 0.895 297 L HN 0.453 nan 8.230 nan 0.000 0.433 298 E N -2.138 117.990 120.200 -0.120 0.000 2.358 298 E HA -0.191 4.160 4.350 0.001 0.000 0.195 298 E C 1.734 178.298 176.600 -0.061 0.000 1.010 298 E CA 0.273 56.626 56.400 -0.078 0.000 0.856 298 E CB -0.208 29.453 29.700 -0.064 0.000 0.795 298 E HN 0.450 nan 8.360 nan 0.000 0.504 299 Q N 0.980 120.743 119.800 -0.063 0.000 2.079 299 Q HA -0.043 4.297 4.340 0.001 0.000 0.200 299 Q C 2.180 178.152 176.000 -0.047 0.000 0.974 299 Q CA 1.864 57.637 55.803 -0.050 0.000 0.840 299 Q CB -0.237 28.473 28.738 -0.048 0.000 0.898 299 Q HN 0.459 nan 8.270 nan 0.000 0.430 300 A N 0.268 123.056 122.820 -0.054 0.000 1.968 300 A HA -0.069 4.252 4.320 0.001 0.000 0.217 300 A C 1.721 179.278 177.584 -0.044 0.000 1.169 300 A CA 1.682 53.691 52.037 -0.047 0.000 0.638 300 A CB -0.314 18.656 19.000 -0.050 0.000 0.812 300 A HN 0.416 nan 8.150 nan 0.000 0.446 301 T N -2.725 111.800 114.554 -0.049 0.000 3.264 301 T HA 0.528 4.879 4.350 0.001 0.000 0.257 301 T C 0.424 175.096 174.700 -0.048 0.000 0.976 301 T CA 0.178 62.250 62.100 -0.047 0.000 0.908 301 T CB 0.128 68.966 68.868 -0.049 0.000 1.082 301 T HN 0.495 nan 8.240 nan 0.000 0.567 302 G N 0.000 108.775 108.800 -0.042 0.000 5.446 302 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 302 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 302 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925