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 1c3o_1_D DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGISLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.006 0.000 1.063 2 I CA 0.000 61.302 61.300 0.004 0.000 1.566 2 I CB 0.000 38.002 38.000 0.003 0.000 1.214 3 K N 5.596 126.001 120.400 0.007 0.000 2.419 3 K HA 0.575 4.895 4.320 0.001 0.000 0.244 3 K C -0.466 176.142 176.600 0.013 0.000 1.045 3 K CA -0.482 55.810 56.287 0.008 0.000 1.004 3 K CB 1.155 33.658 32.500 0.006 0.000 1.376 3 K HN 0.639 nan 8.250 nan 0.000 0.460 4 S N 1.301 117.011 115.700 0.018 0.000 2.593 4 S HA 0.555 5.025 4.470 0.001 0.000 0.269 4 S C -0.148 174.468 174.600 0.027 0.000 1.334 4 S CA -0.634 57.584 58.200 0.030 0.000 1.015 4 S CB 1.237 64.462 63.200 0.041 0.000 0.912 4 S HN 0.659 nan 8.310 nan 0.000 0.541 5 A N 1.032 123.873 122.820 0.036 0.000 2.589 5 A HA 0.760 5.081 4.320 0.001 0.000 0.296 5 A C -1.574 176.019 177.584 0.015 0.000 1.062 5 A CA -0.661 51.387 52.037 0.018 0.000 0.686 5 A CB 1.222 20.223 19.000 0.002 0.000 1.282 5 A HN 0.777 nan 8.150 nan 0.000 0.404 6 L N 1.184 122.398 121.223 -0.015 0.000 2.466 6 L HA 0.916 5.256 4.340 0.001 0.000 0.258 6 L C -2.047 174.789 176.870 -0.058 0.000 0.973 6 L CA -0.605 54.192 54.840 -0.071 0.000 0.826 6 L CB 2.079 44.092 42.059 -0.077 0.000 1.372 6 L HN 0.966 nan 8.230 nan 0.000 0.409 7 L N 5.090 126.280 121.223 -0.055 0.000 2.376 7 L HA 0.868 5.208 4.340 0.001 0.000 0.275 7 L C -1.638 175.277 176.870 0.074 0.000 0.987 7 L CA -0.286 54.560 54.840 0.010 0.000 0.828 7 L CB 1.978 44.042 42.059 0.008 0.000 1.249 7 L HN 0.446 nan 8.230 nan 0.000 0.409 8 V N 5.609 125.548 119.914 0.042 0.000 2.656 8 V HA 0.500 4.621 4.120 0.001 0.000 0.307 8 V C 0.104 176.237 176.094 0.065 0.000 1.051 8 V CA -0.689 61.641 62.300 0.050 0.000 0.893 8 V CB 1.648 33.470 31.823 -0.001 0.000 0.999 8 V HN 0.683 nan 8.190 nan 0.000 0.426 9 L N 1.967 123.249 121.223 0.098 0.000 2.416 9 L HA 0.457 4.797 4.340 0.001 0.000 0.262 9 L C 1.644 178.548 176.870 0.057 0.000 1.093 9 L CA -0.396 54.495 54.840 0.086 0.000 0.801 9 L CB 1.125 43.262 42.059 0.129 0.000 1.191 9 L HN 0.725 nan 8.230 nan 0.000 0.459 10 E N 0.745 120.979 120.200 0.058 0.000 2.070 10 E HA -0.270 4.080 4.350 0.001 0.000 0.197 10 E C 1.150 177.777 176.600 0.044 0.000 1.004 10 E CA 1.878 58.311 56.400 0.056 0.000 0.805 10 E CB 0.049 29.788 29.700 0.065 0.000 0.744 10 E HN 0.774 nan 8.360 nan 0.000 0.451 11 D N -1.154 119.273 120.400 0.044 0.000 2.392 11 D HA -0.077 4.564 4.640 0.001 0.000 0.228 11 D C 1.253 177.563 176.300 0.018 0.000 1.003 11 D CA 1.135 55.154 54.000 0.032 0.000 0.917 11 D CB 0.187 41.008 40.800 0.035 0.000 0.890 11 D HN 0.340 nan 8.370 nan 0.000 0.532 12 G N -0.750 108.059 108.800 0.016 0.000 2.213 12 G HA2 -0.251 3.710 3.960 0.001 0.000 0.226 12 G HA3 -0.251 3.710 3.960 0.001 0.000 0.226 12 G C 0.445 175.325 174.900 -0.033 0.000 0.992 12 G CA 0.188 45.286 45.100 -0.004 0.000 0.632 12 G HN 0.477 nan 8.290 nan 0.000 0.511 13 T N 2.205 116.738 114.554 -0.035 0.000 2.902 13 T HA 0.432 4.783 4.350 0.001 0.000 0.301 13 T C 0.265 174.848 174.700 -0.195 0.000 1.012 13 T CA 0.596 62.617 62.100 -0.131 0.000 1.151 13 T CB 1.128 69.948 68.868 -0.081 0.000 0.946 13 T HN 0.484 nan 8.240 nan 0.000 0.542 14 Q N 1.600 121.160 119.800 -0.399 0.000 2.309 14 Q HA 0.569 4.909 4.340 0.001 0.000 0.264 14 Q C -1.218 174.340 176.000 -0.737 0.000 1.008 14 Q CA -0.570 54.993 55.803 -0.400 0.000 0.853 14 Q CB 1.694 30.302 28.738 -0.217 0.000 1.314 14 Q HN 0.596 nan 8.270 nan 0.000 0.448 15 F N 1.353 121.139 119.950 -0.275 0.000 2.539 15 F HA 0.316 4.843 4.527 0.001 0.000 0.328 15 F C -0.176 175.425 175.800 -0.332 0.000 1.148 15 F CA -0.794 57.086 58.000 -0.201 0.000 0.940 15 F CB 1.387 40.310 39.000 -0.127 0.000 1.194 15 F HN 0.416 nan 8.300 nan 0.000 0.438 16 H N 2.234 121.360 119.070 0.093 0.000 2.488 16 H HA 0.688 5.244 4.556 0.001 0.000 0.322 16 H C 0.191 175.545 175.328 0.043 0.000 1.078 16 H CA -0.339 55.737 56.048 0.048 0.000 1.260 16 H CB 1.751 31.517 29.762 0.005 0.000 1.425 16 H HN 0.885 nan 8.280 nan 0.000 0.471 17 G N 2.050 110.919 108.800 0.115 0.000 3.003 17 G HA2 0.369 4.329 3.960 0.001 0.000 0.243 17 G HA3 0.369 4.329 3.960 0.001 0.000 0.243 17 G C -0.989 173.936 174.900 0.042 0.000 1.176 17 G CA -0.797 44.340 45.100 0.063 0.000 0.812 17 G HN 0.514 nan 8.290 nan 0.000 0.584 18 R N -0.500 120.009 120.500 0.015 0.000 2.686 18 R HA 0.706 5.047 4.340 0.001 0.000 0.286 18 R C -0.640 175.659 176.300 -0.003 0.000 0.969 18 R CA -0.432 55.672 56.100 0.007 0.000 0.898 18 R CB 1.877 32.178 30.300 0.001 0.000 1.183 18 R HN 0.749 nan 8.270 nan 0.000 0.456 19 A N 4.708 127.528 122.820 -0.000 0.000 2.320 19 A HA 0.356 4.677 4.320 0.001 0.000 0.287 19 A C 0.730 178.310 177.584 -0.006 0.000 1.181 19 A CA -0.705 51.329 52.037 -0.005 0.000 0.831 19 A CB -0.133 18.867 19.000 -0.001 0.000 1.102 19 A HN 0.886 nan 8.150 nan 0.000 0.513 20 I N 0.053 120.617 120.570 -0.011 0.000 4.240 20 I HA 0.506 4.677 4.170 0.001 0.000 0.331 20 I C 0.594 176.712 176.117 0.000 0.000 1.381 20 I CA 0.080 61.376 61.300 -0.008 0.000 1.136 20 I CB 0.341 38.329 38.000 -0.020 0.000 1.137 20 I HN 0.542 nan 8.210 nan 0.000 0.411 21 G N 1.045 109.844 108.800 -0.001 0.000 3.183 21 G HA2 0.745 4.706 3.960 0.001 0.000 0.247 21 G HA3 0.745 4.706 3.960 0.001 0.000 0.247 21 G C -0.701 174.199 174.900 0.001 0.000 1.211 21 G CA -0.272 44.830 45.100 0.004 0.000 0.835 21 G HN 0.277 nan 8.290 nan 0.000 0.604 22 A N -0.704 122.114 122.820 -0.002 0.000 2.448 22 A HA 0.533 4.854 4.320 0.001 0.000 0.239 22 A C 0.557 178.137 177.584 -0.006 0.000 1.080 22 A CA 0.424 52.458 52.037 -0.006 0.000 0.779 22 A CB -0.260 18.734 19.000 -0.010 0.000 1.026 22 A HN 0.573 nan 8.150 nan 0.000 0.499 23 T N 1.019 115.570 114.554 -0.005 0.000 2.780 23 T HA 0.591 4.941 4.350 0.001 0.000 0.294 23 T C 0.699 175.397 174.700 -0.004 0.000 0.949 23 T CA 0.834 62.932 62.100 -0.003 0.000 1.074 23 T CB 0.777 69.644 68.868 -0.002 0.000 0.910 23 T HN 1.687 nan 8.240 nan 0.000 0.501 24 G N 2.150 110.948 108.800 -0.003 0.000 2.373 24 G HA2 0.403 4.363 3.960 0.001 0.000 0.250 24 G HA3 0.403 4.363 3.960 0.001 0.000 0.250 24 G C -0.947 173.950 174.900 -0.005 0.000 1.304 24 G CA -0.189 44.910 45.100 -0.003 0.000 0.948 24 G HN 1.053 nan 8.290 nan 0.000 0.474 25 S N -0.961 114.736 115.700 -0.005 0.000 2.568 25 S HA 0.967 5.437 4.470 0.001 0.000 0.293 25 S C -0.411 174.180 174.600 -0.015 0.000 1.089 25 S CA 0.435 58.629 58.200 -0.009 0.000 0.945 25 S CB 1.969 65.168 63.200 -0.002 0.000 1.077 25 S HN 2.461 nan 8.310 nan 0.000 0.485 26 A N 1.505 124.307 122.820 -0.029 0.000 2.427 26 A HA 0.758 5.078 4.320 0.001 0.000 0.298 26 A C -1.212 176.323 177.584 -0.081 0.000 1.036 26 A CA -0.730 51.279 52.037 -0.048 0.000 0.701 26 A CB 1.500 20.469 19.000 -0.052 0.000 1.250 26 A HN 1.306 nan 8.150 nan 0.000 0.412 27 V N 0.880 120.722 119.914 -0.119 0.000 2.709 27 V HA 0.976 5.096 4.120 0.001 0.000 0.308 27 V C 0.484 176.261 176.094 -0.528 0.000 1.062 27 V CA 0.209 62.369 62.300 -0.235 0.000 0.901 27 V CB 1.348 33.093 31.823 -0.130 0.000 1.003 27 V HN 1.904 nan 8.190 nan 0.000 0.425 28 G N 2.453 110.795 108.800 -0.764 0.000 2.342 28 G HA2 0.448 4.409 3.960 0.001 0.000 0.297 28 G HA3 0.448 4.409 3.960 0.001 0.000 0.297 28 G C -1.540 172.959 174.900 -0.669 0.000 1.313 28 G CA -0.670 43.762 45.100 -1.113 0.000 0.830 28 G HN 0.813 nan 8.290 nan 0.000 0.506 29 E N -0.458 119.532 120.200 -0.350 0.000 2.338 29 E HA 0.455 4.805 4.350 0.001 0.000 0.272 29 E C -0.357 176.198 176.600 -0.076 0.000 1.029 29 E CA -0.461 55.902 56.400 -0.061 0.000 0.872 29 E CB 1.176 30.938 29.700 0.104 0.000 1.015 29 E HN 0.271 nan 8.360 nan 0.000 0.417 30 V N 5.709 125.591 119.914 -0.054 0.000 2.439 30 V HA 0.339 4.460 4.120 0.001 0.000 0.282 30 V C 0.084 176.140 176.094 -0.063 0.000 1.039 30 V CA -0.392 61.867 62.300 -0.069 0.000 0.913 30 V CB 0.977 32.761 31.823 -0.065 0.000 0.983 30 V HN 0.583 nan 8.190 nan 0.000 0.460 31 V N 2.818 122.664 119.914 -0.114 0.000 3.130 31 V HA 0.823 4.943 4.120 0.001 0.000 0.310 31 V C -0.980 175.034 176.094 -0.133 0.000 1.158 31 V CA -1.058 61.111 62.300 -0.219 0.000 1.029 31 V CB 2.110 33.617 31.823 -0.527 0.000 1.057 31 V HN 0.753 nan 8.190 nan 0.000 0.436 32 F N 1.127 120.960 119.950 -0.196 0.000 2.520 32 F HA 0.789 5.316 4.527 0.001 0.000 0.322 32 F C -0.740 175.049 175.800 -0.018 0.000 1.103 32 F CA -0.902 57.025 58.000 -0.122 0.000 0.926 32 F CB 1.646 40.573 39.000 -0.123 0.000 1.154 32 F HN 0.686 nan 8.300 nan 0.000 0.453 33 N N 1.844 120.644 118.700 0.167 0.000 2.284 33 N HA 0.231 4.971 4.740 0.001 0.000 0.300 33 N C 0.157 175.821 175.510 0.258 0.000 1.047 33 N CA -0.117 53.051 53.050 0.197 0.000 0.821 33 N CB 2.232 40.804 38.487 0.142 0.000 1.337 33 N HN 0.915 nan 8.380 nan 0.000 0.482 34 T N -1.092 113.631 114.554 0.282 0.000 3.144 34 T HA 0.165 4.515 4.350 0.001 0.000 0.249 34 T C 0.179 174.999 174.700 0.199 0.000 1.089 34 T CA -0.261 61.992 62.100 0.254 0.000 0.989 34 T CB -0.328 68.706 68.868 0.277 0.000 0.992 34 T HN 0.263 nan 8.240 nan 0.000 0.540 35 S N 2.247 118.056 115.700 0.182 0.000 2.509 35 S HA 0.240 4.711 4.470 0.001 0.000 0.287 35 S C 1.165 175.847 174.600 0.138 0.000 1.248 35 S CA -0.310 57.977 58.200 0.144 0.000 1.089 35 S CB 0.308 63.586 63.200 0.131 0.000 0.900 35 S HN 0.440 nan 8.310 nan 0.000 0.496 36 M N 2.167 121.811 119.600 0.074 0.000 2.476 36 M HA -0.023 4.458 4.480 0.001 0.000 0.262 36 M C 0.960 177.245 176.300 -0.026 0.000 1.079 36 M CA 0.598 55.878 55.300 -0.032 0.000 1.104 36 M CB -0.298 32.173 32.600 -0.215 0.000 1.409 36 M HN 0.746 nan 8.290 nan 0.000 0.467 37 T N -4.256 110.313 114.554 0.026 0.000 2.865 37 T HA 0.656 5.006 4.350 0.001 0.000 0.294 37 T C 0.546 175.247 174.700 0.003 0.000 1.119 37 T CA -0.114 61.998 62.100 0.020 0.000 1.007 37 T CB 2.010 70.855 68.868 -0.038 0.000 1.225 37 T HN 0.277 nan 8.240 nan 0.000 0.515 38 G N 0.588 109.317 108.800 -0.118 0.000 2.142 38 G HA2 -0.298 3.662 3.960 0.001 0.000 0.225 38 G HA3 -0.298 3.662 3.960 0.001 0.000 0.225 38 G C 0.410 175.205 174.900 -0.174 0.000 1.015 38 G CA 0.760 45.751 45.100 -0.181 0.000 0.716 38 G HN 1.424 nan 8.290 nan 0.000 0.508 39 Y N -1.343 118.941 120.300 -0.027 0.000 2.165 39 Y HA -0.120 4.430 4.550 0.001 0.000 0.286 39 Y C 2.488 178.353 175.900 -0.058 0.000 1.155 39 Y CA 1.995 60.074 58.100 -0.036 0.000 1.164 39 Y CB -0.694 37.751 38.460 -0.024 0.000 0.978 39 Y HN 0.442 nan 8.280 nan 0.000 0.513 40 Q N 0.739 120.307 119.800 -0.387 0.000 2.061 40 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 40 Q C 1.888 177.831 176.000 -0.095 0.000 0.984 40 Q CA 2.304 57.988 55.803 -0.198 0.000 0.846 40 Q CB -0.065 28.440 28.738 -0.388 0.000 0.902 40 Q HN 0.670 nan 8.270 nan 0.000 0.421 41 E N 0.462 120.581 120.200 -0.134 0.000 2.085 41 E HA -0.191 4.159 4.350 0.001 0.000 0.194 41 E C 1.880 178.501 176.600 0.034 0.000 0.994 41 E CA 1.485 57.857 56.400 -0.048 0.000 0.801 41 E CB -0.158 29.502 29.700 -0.066 0.000 0.743 41 E HN 0.405 nan 8.360 nan 0.000 0.453 42 I N 0.312 120.901 120.570 0.031 0.000 2.179 42 I HA -0.277 3.893 4.170 0.001 0.000 0.242 42 I C 2.050 178.193 176.117 0.043 0.000 1.088 42 I CA 1.016 62.361 61.300 0.076 0.000 1.357 42 I CB -0.094 37.903 38.000 -0.004 0.000 1.051 42 I HN 0.106 nan 8.210 nan 0.000 0.409 43 L N -0.063 121.170 121.223 0.018 0.000 2.131 43 L HA -0.181 4.160 4.340 0.001 0.000 0.210 43 L C 2.274 179.212 176.870 0.113 0.000 1.092 43 L CA 1.744 56.602 54.840 0.031 0.000 0.759 43 L CB -0.852 41.250 42.059 0.073 0.000 0.903 43 L HN 0.412 nan 8.230 nan 0.000 0.435 44 T N -4.500 110.133 114.554 0.132 0.000 3.219 44 T HA 0.008 4.358 4.350 0.001 0.000 0.249 44 T C 0.422 175.281 174.700 0.264 0.000 1.099 44 T CA -0.377 61.830 62.100 0.179 0.000 0.988 44 T CB -0.350 68.595 68.868 0.129 0.000 0.999 44 T HN 0.009 nan 8.240 nan 0.000 0.550 45 D N 2.399 122.963 120.400 0.274 0.000 2.316 45 D HA 0.245 4.886 4.640 0.001 0.000 0.245 45 D C -1.660 174.756 176.300 0.193 0.000 1.171 45 D CA -2.654 51.481 54.000 0.226 0.000 0.856 45 D CB 1.840 42.808 40.800 0.279 0.000 1.090 45 D HN -0.029 nan 8.370 nan 0.000 0.476 46 P HA -0.110 nan 4.420 nan 0.000 0.219 46 P C 1.128 178.351 177.300 -0.129 0.000 1.146 46 P CA 0.859 63.694 63.100 -0.440 0.000 0.808 46 P CB 0.186 31.503 31.700 -0.638 0.000 0.779 47 S N -1.760 113.888 115.700 -0.087 0.000 2.440 47 S HA -0.188 4.282 4.470 0.001 0.000 0.240 47 S C 1.242 175.773 174.600 -0.114 0.000 1.014 47 S CA 1.202 59.330 58.200 -0.120 0.000 0.980 47 S CB -1.220 61.861 63.200 -0.197 0.000 0.775 47 S HN 0.274 nan 8.310 nan 0.000 0.499 48 Y N 1.815 122.163 120.300 0.080 0.000 2.471 48 Y HA 0.321 4.871 4.550 0.001 0.000 0.286 48 Y C 1.342 177.306 175.900 0.108 0.000 1.188 48 Y CA -0.642 57.513 58.100 0.093 0.000 1.286 48 Y CB -0.371 38.136 38.460 0.078 0.000 1.072 48 Y HN 0.099 nan 8.280 nan 0.000 0.517 49 S N 1.696 117.541 115.700 0.241 0.000 2.575 49 S HA -0.020 4.450 4.470 0.001 0.000 0.295 49 S C 0.907 175.621 174.600 0.189 0.000 1.267 49 S CA -0.063 58.271 58.200 0.223 0.000 1.074 49 S CB -0.038 63.281 63.200 0.198 0.000 0.829 49 S HN 0.662 nan 8.310 nan 0.000 0.497 50 R N 1.263 121.859 120.500 0.161 0.000 3.936 50 R HA -0.151 4.189 4.340 0.001 0.000 0.366 50 R C -0.433 175.898 176.300 0.051 0.000 1.158 50 R CA 0.968 57.147 56.100 0.130 0.000 0.969 50 R CB -2.332 28.134 30.300 0.277 0.000 1.504 50 R HN 0.778 nan 8.270 nan 0.000 0.538 51 Q N 0.360 120.206 119.800 0.077 0.000 2.377 51 Q HA 0.605 4.946 4.340 0.001 0.000 0.271 51 Q C -0.433 175.558 176.000 -0.015 0.000 1.077 51 Q CA -0.917 54.912 55.803 0.043 0.000 0.820 51 Q CB 2.213 31.050 28.738 0.164 0.000 1.347 51 Q HN 0.111 nan 8.270 nan 0.000 0.444 52 I N 2.122 122.646 120.570 -0.077 0.000 2.312 52 I HA 0.192 4.363 4.170 0.001 0.000 0.290 52 I C -0.649 175.399 176.117 -0.114 0.000 1.008 52 I CA -0.673 60.566 61.300 -0.102 0.000 1.226 52 I CB 1.329 39.253 38.000 -0.127 0.000 1.371 52 I HN 0.257 nan 8.210 nan 0.000 0.468 53 V N 5.694 125.523 119.914 -0.141 0.000 2.385 53 V HA 0.255 4.375 4.120 0.001 0.000 0.269 53 V C 0.337 176.338 176.094 -0.155 0.000 1.043 53 V CA -0.375 61.809 62.300 -0.194 0.000 0.906 53 V CB 0.828 32.446 31.823 -0.341 0.000 0.995 53 V HN 0.675 nan 8.190 nan 0.000 0.467 54 T N 6.884 121.362 114.554 -0.126 0.000 2.795 54 T HA 0.621 4.971 4.350 0.001 0.000 0.282 54 T C -0.218 174.454 174.700 -0.047 0.000 0.980 54 T CA -0.331 61.707 62.100 -0.103 0.000 1.012 54 T CB 1.003 69.809 68.868 -0.103 0.000 0.936 54 T HN 0.363 nan 8.240 nan 0.000 0.457 55 L N 3.171 124.361 121.223 -0.054 0.000 2.282 55 L HA 0.329 4.669 4.340 0.001 0.000 0.288 55 L C 2.010 178.878 176.870 -0.003 0.000 1.033 55 L CA -0.696 54.144 54.840 0.000 0.000 0.807 55 L CB 1.484 43.546 42.059 0.005 0.000 1.209 55 L HN 0.859 nan 8.230 nan 0.000 0.423 56 T N -0.379 114.211 114.554 0.061 0.000 2.904 56 T HA -0.168 4.183 4.350 0.001 0.000 0.267 56 T C 0.680 175.384 174.700 0.007 0.000 1.059 56 T CA 0.542 62.650 62.100 0.014 0.000 1.137 56 T CB -0.233 68.660 68.868 0.042 0.000 0.879 56 T HN 0.326 nan 8.240 nan 0.000 0.467 57 Y N 5.224 125.522 120.300 -0.003 0.000 2.605 57 Y HA 0.239 4.789 4.550 0.001 0.000 0.336 57 Y C -1.483 174.388 175.900 -0.048 0.000 1.111 57 Y CA -3.114 54.984 58.100 -0.003 0.000 1.422 57 Y CB 0.748 39.234 38.460 0.043 0.000 1.193 57 Y HN 0.018 nan 8.280 nan 0.000 0.526 58 P HA -0.223 nan 4.420 nan 0.000 0.215 58 P C -0.221 176.638 177.300 -0.735 0.000 1.157 58 P CA 1.685 64.337 63.100 -0.747 0.000 0.874 58 P CB 0.067 31.321 31.700 -0.743 0.000 0.790 59 H N 0.165 118.776 119.070 -0.764 0.000 2.761 59 H HA 0.237 4.794 4.556 0.001 0.000 0.284 59 H C 0.157 175.425 175.328 -0.100 0.000 1.105 59 H CA -0.245 55.632 56.048 -0.285 0.000 1.352 59 H CB 0.297 30.004 29.762 -0.091 0.000 1.423 59 H HN 0.052 nan 8.280 nan 0.000 0.464 60 I N 1.713 122.230 120.570 -0.088 0.000 2.382 60 I HA 0.229 4.400 4.170 0.001 0.000 0.286 60 I C 1.192 177.012 176.117 -0.495 0.000 1.002 60 I CA -0.175 60.947 61.300 -0.297 0.000 1.135 60 I CB 1.292 39.103 38.000 -0.316 0.000 1.288 60 I HN 0.898 nan 8.210 nan 0.000 0.448 61 G N 5.137 113.481 108.800 -0.760 0.000 2.198 61 G HA2 -0.225 3.735 3.960 0.001 0.000 0.156 61 G HA3 -0.225 3.735 3.960 0.001 0.000 0.156 61 G C 0.773 175.664 174.900 -0.014 0.000 1.012 61 G CA -0.316 44.516 45.100 -0.446 0.000 0.692 61 G HN 0.464 nan 8.290 nan 0.000 0.492 62 N N 0.358 119.098 118.700 0.067 0.000 2.192 62 N HA -0.119 4.621 4.740 0.001 0.000 0.188 62 N C 2.332 177.907 175.510 0.109 0.000 1.013 62 N CA 2.170 55.278 53.050 0.097 0.000 0.863 62 N CB -0.144 38.421 38.487 0.130 0.000 0.990 62 N HN 1.169 nan 8.380 nan 0.000 0.430 63 V N -4.009 116.016 119.914 0.185 0.000 3.483 63 V HA 0.530 4.651 4.120 0.001 0.000 0.301 63 V C 1.147 177.278 176.094 0.062 0.000 1.389 63 V CA 0.271 62.624 62.300 0.089 0.000 1.101 63 V CB -0.251 31.583 31.823 0.018 0.000 0.971 63 V HN 0.305 nan 8.190 nan 0.000 0.434 64 G N 1.697 110.573 108.800 0.126 0.000 2.574 64 G HA2 -0.162 3.799 3.960 0.001 0.000 0.286 64 G HA3 -0.162 3.799 3.960 0.001 0.000 0.286 64 G C 0.220 175.123 174.900 0.007 0.000 1.212 64 G CA 1.210 46.347 45.100 0.061 0.000 0.979 64 G HN 1.950 nan 8.290 nan 0.000 0.557 65 T N -2.319 112.161 114.554 -0.123 0.000 2.792 65 T HA 0.712 5.062 4.350 0.001 0.000 0.303 65 T C -0.707 173.859 174.700 -0.223 0.000 1.310 65 T CA 0.260 62.186 62.100 -0.290 0.000 1.007 65 T CB 2.072 70.554 68.868 -0.645 0.000 1.335 65 T HN 2.427 nan 8.240 nan 0.000 0.504 66 N N -1.195 117.362 118.700 -0.238 0.000 2.961 66 N HA 0.386 5.126 4.740 0.001 0.000 0.245 66 N C -0.502 174.958 175.510 -0.084 0.000 1.404 66 N CA -0.769 52.206 53.050 -0.126 0.000 0.880 66 N CB 0.654 39.058 38.487 -0.138 0.000 1.461 66 N HN 0.359 nan 8.380 nan 0.000 0.510 67 D N 0.330 120.729 120.400 -0.001 0.000 2.097 67 D HA -0.081 4.559 4.640 0.001 0.000 0.195 67 D C 1.885 178.198 176.300 0.023 0.000 0.989 67 D CA 2.241 56.270 54.000 0.048 0.000 0.827 67 D CB -0.667 40.181 40.800 0.079 0.000 0.966 67 D HN 0.704 nan 8.370 nan 0.000 0.456 68 A N 0.631 123.450 122.820 -0.002 0.000 2.084 68 A HA -0.175 4.146 4.320 0.001 0.000 0.221 68 A C 1.149 178.652 177.584 -0.135 0.000 1.161 68 A CA 1.486 53.507 52.037 -0.026 0.000 0.653 68 A CB -0.236 18.733 19.000 -0.050 0.000 0.802 68 A HN 0.045 nan 8.150 nan 0.000 0.457 69 D N 0.153 120.451 120.400 -0.170 0.000 2.342 69 D HA 0.126 4.767 4.640 0.001 0.000 0.221 69 D C -0.123 176.109 176.300 -0.113 0.000 1.101 69 D CA 0.116 53.992 54.000 -0.207 0.000 0.837 69 D CB 0.132 40.748 40.800 -0.307 0.000 0.938 69 D HN 0.568 nan 8.370 nan 0.000 0.508 70 E N 0.851 121.035 120.200 -0.026 0.000 2.174 70 E HA 0.120 4.471 4.350 0.001 0.000 0.282 70 E C 0.541 177.183 176.600 0.070 0.000 0.992 70 E CA -0.245 56.183 56.400 0.047 0.000 0.803 70 E CB 1.461 31.227 29.700 0.109 0.000 1.090 70 E HN -0.063 nan 8.360 nan 0.000 0.396 71 E N 1.111 121.358 120.200 0.077 0.000 2.479 71 E HA 0.028 4.378 4.350 0.001 0.000 0.193 71 E C 0.103 176.770 176.600 0.111 0.000 1.049 71 E CA 0.156 56.605 56.400 0.081 0.000 0.870 71 E CB 0.409 30.148 29.700 0.065 0.000 0.944 71 E HN 0.487 nan 8.360 nan 0.000 0.492 72 S N -1.843 113.950 115.700 0.156 0.000 2.636 72 S HA 0.122 4.592 4.470 0.001 0.000 0.266 72 S C 0.717 175.440 174.600 0.204 0.000 1.147 72 S CA -0.028 58.291 58.200 0.200 0.000 0.815 72 S CB 0.834 64.201 63.200 0.279 0.000 1.119 72 S HN -0.075 nan 8.310 nan 0.000 0.470 73 S N 0.156 115.983 115.700 0.211 0.000 2.507 73 S HA 0.111 4.582 4.470 0.001 0.000 0.235 73 S C 0.656 175.347 174.600 0.151 0.000 0.988 73 S CA 0.854 59.155 58.200 0.168 0.000 0.944 73 S CB -0.946 62.336 63.200 0.137 0.000 0.762 73 S HN 1.047 nan 8.310 nan 0.000 0.526 74 Q N -1.002 118.860 119.800 0.103 0.000 2.693 74 Q HA 0.655 4.995 4.340 0.001 0.000 0.306 74 Q C -1.692 174.211 176.000 -0.161 0.000 0.969 74 Q CA -1.226 54.577 55.803 0.000 0.000 0.757 74 Q CB 1.497 30.172 28.738 -0.104 0.000 1.494 74 Q HN -0.025 nan 8.270 nan 0.000 0.459 75 V N 2.202 121.978 119.914 -0.230 0.000 2.408 75 V HA 0.115 4.236 4.120 0.001 0.000 0.267 75 V C 0.510 176.485 176.094 -0.199 0.000 1.047 75 V CA -0.202 61.982 62.300 -0.193 0.000 0.937 75 V CB 0.478 32.166 31.823 -0.226 0.000 0.999 75 V HN 0.749 nan 8.190 nan 0.000 0.472 76 H N 2.951 122.063 119.070 0.070 0.000 2.547 76 H HA 0.276 4.832 4.556 0.001 0.000 0.272 76 H C 1.367 176.755 175.328 0.101 0.000 0.971 76 H CA 0.692 56.799 56.048 0.098 0.000 1.245 76 H CB 0.577 30.413 29.762 0.124 0.000 1.440 76 H HN 0.688 nan 8.280 nan 0.000 0.540 77 A N 1.444 124.367 122.820 0.171 0.000 2.531 77 A HA -0.043 4.278 4.320 0.001 0.000 0.236 77 A C 1.491 179.103 177.584 0.048 0.000 1.062 77 A CA -0.055 52.042 52.037 0.101 0.000 0.760 77 A CB 0.566 19.556 19.000 -0.017 0.000 0.995 77 A HN 0.223 nan 8.150 nan 0.000 0.501 78 Q N 0.997 120.817 119.800 0.033 0.000 2.123 78 Q HA 0.192 4.532 4.340 0.001 0.000 0.199 78 Q C 0.753 176.733 176.000 -0.033 0.000 0.966 78 Q CA 1.778 57.579 55.803 -0.004 0.000 0.845 78 Q CB 0.007 28.724 28.738 -0.036 0.000 0.907 78 Q HN 1.085 nan 8.270 nan 0.000 0.439 79 G N -0.989 107.781 108.800 -0.050 0.000 2.673 79 G HA2 0.478 4.439 3.960 0.001 0.000 0.292 79 G HA3 0.478 4.439 3.960 0.001 0.000 0.292 79 G C -2.316 172.538 174.900 -0.077 0.000 1.450 79 G CA -0.646 44.418 45.100 -0.061 0.000 0.837 79 G HN 0.105 nan 8.290 nan 0.000 0.505 80 L N 0.860 122.039 121.223 -0.073 0.000 2.362 80 L HA 0.844 5.185 4.340 0.001 0.000 0.275 80 L C -0.957 175.854 176.870 -0.097 0.000 0.998 80 L CA -0.847 53.941 54.840 -0.087 0.000 0.820 80 L CB 2.201 44.221 42.059 -0.064 0.000 1.270 80 L HN 0.378 nan 8.230 nan 0.000 0.415 81 V N 6.640 126.483 119.914 -0.119 0.000 2.407 81 V HA 0.551 4.672 4.120 0.001 0.000 0.291 81 V C -0.031 175.979 176.094 -0.140 0.000 1.018 81 V CA -0.385 61.832 62.300 -0.138 0.000 0.842 81 V CB 1.228 32.942 31.823 -0.181 0.000 0.996 81 V HN 0.778 nan 8.190 nan 0.000 0.426 82 I N 1.827 122.316 120.570 -0.135 0.000 3.145 82 I HA 0.727 4.898 4.170 0.001 0.000 0.313 82 I C 0.776 176.800 176.117 -0.154 0.000 1.122 82 I CA -1.063 60.149 61.300 -0.146 0.000 0.987 82 I CB 2.396 40.306 38.000 -0.149 0.000 1.236 82 I HN 0.418 nan 8.210 nan 0.000 0.453 83 R N 1.295 121.681 120.500 -0.189 0.000 2.090 83 R HA 0.233 4.574 4.340 0.001 0.000 0.219 83 R C -0.487 175.695 176.300 -0.196 0.000 1.100 83 R CA 1.357 57.340 56.100 -0.196 0.000 0.991 83 R CB -0.001 30.148 30.300 -0.251 0.000 0.893 83 R HN 0.896 nan 8.270 nan 0.000 0.443 84 D N -0.943 119.318 120.400 -0.232 0.000 2.990 84 D HA 0.240 4.880 4.640 0.001 0.000 0.227 84 D C -2.007 174.234 176.300 -0.099 0.000 1.249 84 D CA -0.624 53.269 54.000 -0.180 0.000 0.891 84 D CB 1.311 41.919 40.800 -0.320 0.000 1.647 84 D HN 0.038 nan 8.370 nan 0.000 0.530 85 L N 5.344 126.539 121.223 -0.046 0.000 2.262 85 L HA 0.604 4.944 4.340 0.001 0.000 0.288 85 L C -2.287 174.594 176.870 0.017 0.000 1.035 85 L CA -1.565 53.255 54.840 -0.033 0.000 0.820 85 L CB 0.824 42.854 42.059 -0.048 0.000 1.204 85 L HN 0.277 nan 8.230 nan 0.000 0.424 86 P HA -0.039 nan 4.420 nan 0.000 0.268 86 P C 0.736 178.040 177.300 0.007 0.000 1.208 86 P CA -0.373 62.744 63.100 0.028 0.000 0.777 86 P CB 0.773 32.471 31.700 -0.004 0.000 0.875 87 L N 1.270 122.495 121.223 0.003 0.000 2.083 87 L HA -0.016 4.324 4.340 0.001 0.000 0.209 87 L C 1.370 178.242 176.870 0.003 0.000 1.083 87 L CA 1.618 56.460 54.840 0.003 0.000 0.752 87 L CB -1.052 41.008 42.059 0.001 0.000 0.899 87 L HN 0.524 nan 8.230 nan 0.000 0.433 88 I N -5.292 115.278 120.570 0.001 0.000 3.095 88 I HA 0.712 4.883 4.170 0.001 0.000 0.310 88 I C -0.599 175.524 176.117 0.010 0.000 1.196 88 I CA -1.171 60.134 61.300 0.007 0.000 0.985 88 I CB 1.920 39.926 38.000 0.009 0.000 1.250 88 I HN -0.235 nan 8.210 nan 0.000 0.446 89 A N 2.248 125.079 122.820 0.018 0.000 2.309 89 A HA 0.709 5.030 4.320 0.001 0.000 0.298 89 A C -0.052 177.549 177.584 0.028 0.000 1.165 89 A CA -0.368 51.685 52.037 0.027 0.000 0.821 89 A CB 0.905 19.922 19.000 0.028 0.000 1.102 89 A HN 0.745 nan 8.150 nan 0.000 0.500 90 S N 2.625 118.346 115.700 0.034 0.000 2.279 90 S HA 0.446 4.916 4.470 0.001 0.000 0.176 90 S C -1.065 173.569 174.600 0.055 0.000 1.554 90 S CA -0.688 57.536 58.200 0.041 0.000 1.242 90 S CB -0.432 62.789 63.200 0.035 0.000 1.163 90 S HN 0.868 nan 8.310 nan 0.000 0.449 91 N N 2.600 121.331 118.700 0.051 0.000 2.516 91 N HA 0.121 4.862 4.740 0.001 0.000 0.268 91 N C 0.486 176.014 175.510 0.029 0.000 1.096 91 N CA -0.639 52.446 53.050 0.057 0.000 0.954 91 N CB 0.771 39.250 38.487 -0.013 0.000 1.676 91 N HN 0.390 nan 8.380 nan 0.000 0.490 92 F N 3.111 123.080 119.950 0.032 0.000 2.287 92 F HA 0.040 4.567 4.527 0.001 0.000 0.301 92 F C 1.546 177.372 175.800 0.043 0.000 1.069 92 F CA 0.826 58.849 58.000 0.038 0.000 1.372 92 F CB -0.013 39.013 39.000 0.043 0.000 1.056 92 F HN 0.373 nan 8.300 nan 0.000 0.523 93 R N 0.533 120.539 120.500 -0.824 0.000 2.246 93 R HA 0.010 4.350 4.340 0.001 0.000 0.199 93 R C 0.472 176.610 176.300 -0.271 0.000 0.984 93 R CA 0.284 56.011 56.100 -0.621 0.000 1.015 93 R CB -0.571 29.300 30.300 -0.714 0.000 0.930 93 R HN 0.312 nan 8.270 nan 0.000 0.475 94 N N 0.853 119.439 118.700 -0.190 0.000 2.395 94 N HA -0.085 4.656 4.740 0.001 0.000 0.246 94 N C 0.691 176.168 175.510 -0.055 0.000 1.246 94 N CA 0.898 53.887 53.050 -0.103 0.000 0.879 94 N CB 0.881 39.337 38.487 -0.051 0.000 1.098 94 N HN 0.060 nan 8.380 nan 0.000 0.444 95 T N -0.829 113.703 114.554 -0.037 0.000 3.009 95 T HA 0.236 4.586 4.350 0.001 0.000 0.267 95 T C -0.058 174.659 174.700 0.028 0.000 0.942 95 T CA -0.430 61.672 62.100 0.002 0.000 0.883 95 T CB -0.165 68.709 68.868 0.011 0.000 1.192 95 T HN 0.625 nan 8.240 nan 0.000 0.524 96 E N 2.015 122.230 120.200 0.025 0.000 2.481 96 E HA 0.227 4.578 4.350 0.001 0.000 0.301 96 E C -1.648 174.982 176.600 0.050 0.000 0.948 96 E CA -0.759 55.678 56.400 0.061 0.000 0.804 96 E CB 1.341 31.119 29.700 0.131 0.000 1.265 96 E HN 0.365 nan 8.360 nan 0.000 0.406 97 D N 4.002 124.436 120.400 0.058 0.000 2.400 97 D HA -0.075 4.565 4.640 0.001 0.000 0.238 97 D C 1.211 177.560 176.300 0.081 0.000 1.157 97 D CA -0.444 53.587 54.000 0.052 0.000 0.889 97 D CB 1.228 42.054 40.800 0.042 0.000 1.199 97 D HN 0.411 nan 8.370 nan 0.000 0.436 98 L N 2.374 123.630 121.223 0.055 0.000 1.997 98 L HA -0.254 4.086 4.340 0.001 0.000 0.216 98 L C 2.585 179.526 176.870 0.118 0.000 1.074 98 L CA 2.344 57.226 54.840 0.071 0.000 0.763 98 L CB -1.421 40.616 42.059 -0.038 0.000 0.890 98 L HN 0.688 nan 8.230 nan 0.000 0.434 99 S N -1.606 114.133 115.700 0.065 0.000 2.370 99 S HA -0.194 4.276 4.470 0.001 0.000 0.226 99 S C 2.082 176.734 174.600 0.086 0.000 1.033 99 S CA 1.674 59.909 58.200 0.060 0.000 1.011 99 S CB -0.343 62.874 63.200 0.029 0.000 0.852 99 S HN 0.661 nan 8.310 nan 0.000 0.457 100 S N -0.159 115.602 115.700 0.102 0.000 2.368 100 S HA -0.059 4.412 4.470 0.001 0.000 0.224 100 S C 1.520 176.214 174.600 0.156 0.000 1.029 100 S CA 1.239 59.502 58.200 0.105 0.000 0.988 100 S CB -0.611 62.647 63.200 0.096 0.000 0.838 100 S HN 0.726 nan 8.310 nan 0.000 0.462 101 Y N 2.294 122.635 120.300 0.067 0.000 2.145 101 Y HA -0.102 4.449 4.550 0.001 0.000 0.286 101 Y C 1.925 177.915 175.900 0.149 0.000 1.145 101 Y CA 1.239 59.410 58.100 0.117 0.000 1.148 101 Y CB -0.515 37.998 38.460 0.089 0.000 0.981 101 Y HN 0.131 nan 8.280 nan 0.000 0.507 102 L N 0.017 121.357 121.223 0.195 0.000 2.012 102 L HA -0.289 4.052 4.340 0.001 0.000 0.210 102 L C 2.453 179.338 176.870 0.025 0.000 1.073 102 L CA 1.926 56.811 54.840 0.075 0.000 0.748 102 L CB -0.545 41.561 42.059 0.078 0.000 0.891 102 L HN 0.142 nan 8.230 nan 0.000 0.431 103 K N -0.448 119.971 120.400 0.031 0.000 2.103 103 K HA -0.235 4.086 4.320 0.001 0.000 0.207 103 K C 2.205 178.787 176.600 -0.030 0.000 1.048 103 K CA 1.332 57.621 56.287 0.004 0.000 0.930 103 K CB -0.218 32.288 32.500 0.011 0.000 0.716 103 K HN 0.225 nan 8.250 nan 0.000 0.444 104 R N 0.644 121.119 120.500 -0.042 0.000 2.073 104 R HA -0.151 4.189 4.340 0.001 0.000 0.234 104 R C 1.557 177.702 176.300 -0.258 0.000 1.134 104 R CA 1.538 57.559 56.100 -0.132 0.000 0.952 104 R CB -0.163 30.065 30.300 -0.120 0.000 0.850 104 R HN 0.375 nan 8.270 nan 0.000 0.433 105 H N 0.488 119.410 119.070 -0.246 0.000 2.543 105 H HA 0.080 4.636 4.556 0.001 0.000 0.269 105 H C -0.006 175.235 175.328 -0.145 0.000 1.005 105 H CA 0.196 56.103 56.048 -0.235 0.000 1.146 105 H CB 0.009 29.563 29.762 -0.347 0.000 1.353 105 H HN 0.369 nan 8.280 nan 0.000 0.595 106 N N 0.990 119.668 118.700 -0.037 0.000 2.738 106 N HA -0.163 4.577 4.740 0.001 0.000 0.249 106 N C -0.787 174.717 175.510 -0.010 0.000 1.047 106 N CA 0.370 53.404 53.050 -0.027 0.000 0.707 106 N CB -0.938 37.526 38.487 -0.038 0.000 0.937 106 N HN 0.282 nan 8.380 nan 0.000 0.545 107 I N 0.959 121.528 120.570 -0.002 0.000 2.354 107 I HA 0.251 4.422 4.170 0.001 0.000 0.292 107 I C 0.983 177.095 176.117 -0.009 0.000 0.989 107 I CA -0.647 60.650 61.300 -0.005 0.000 1.188 107 I CB 1.578 39.576 38.000 -0.003 0.000 1.342 107 I HN -0.254 nan 8.210 nan 0.000 0.457 108 V N 6.060 125.964 119.914 -0.016 0.000 2.439 108 V HA 0.524 4.645 4.120 0.001 0.000 0.271 108 V C 0.609 176.686 176.094 -0.029 0.000 1.040 108 V CA -0.124 62.164 62.300 -0.020 0.000 1.002 108 V CB 0.749 32.559 31.823 -0.022 0.000 1.000 108 V HN 0.925 nan 8.190 nan 0.000 0.477 109 A N 6.137 128.941 122.820 -0.027 0.000 2.498 109 A HA 0.921 5.242 4.320 0.001 0.000 0.298 109 A C -1.079 176.482 177.584 -0.039 0.000 1.075 109 A CA -0.594 51.420 52.037 -0.038 0.000 0.714 109 A CB 1.747 20.728 19.000 -0.031 0.000 1.299 109 A HN 0.838 nan 8.150 nan 0.000 0.407 110 I N 0.567 121.105 120.570 -0.053 0.000 2.647 110 I HA 0.795 4.965 4.170 0.001 0.000 0.295 110 I C -0.168 175.912 176.117 -0.062 0.000 1.078 110 I CA -0.585 60.686 61.300 -0.048 0.000 1.048 110 I CB 1.957 39.928 38.000 -0.049 0.000 1.239 110 I HN 0.984 nan 8.210 nan 0.000 0.421 111 A N 3.862 126.653 122.820 -0.050 0.000 2.414 111 A HA 0.639 4.959 4.320 0.001 0.000 0.278 111 A C -0.453 177.103 177.584 -0.047 0.000 1.228 111 A CA -0.172 51.828 52.037 -0.063 0.000 0.857 111 A CB 0.706 19.670 19.000 -0.060 0.000 1.389 111 A HN 0.840 nan 8.150 nan 0.000 0.452 112 D N -1.397 118.968 120.400 -0.059 0.000 2.800 112 D HA -0.170 4.470 4.640 0.001 0.000 0.232 112 D C -0.215 176.074 176.300 -0.019 0.000 1.137 112 D CA 1.706 55.680 54.000 -0.043 0.000 0.718 112 D CB -1.816 38.972 40.800 -0.020 0.000 1.084 112 D HN 0.817 nan 8.370 nan 0.000 0.432 113 I N -3.626 116.925 120.570 -0.032 0.000 2.957 113 I HA 0.457 4.627 4.170 0.001 0.000 0.310 113 I C 0.337 176.447 176.117 -0.011 0.000 1.063 113 I CA -0.924 60.389 61.300 0.021 0.000 1.033 113 I CB 1.442 39.472 38.000 0.051 0.000 1.230 113 I HN -0.325 nan 8.210 nan 0.000 0.447 114 D N 2.914 123.352 120.400 0.063 0.000 2.598 114 D HA -0.004 4.636 4.640 0.001 0.000 0.231 114 D C 1.352 177.627 176.300 -0.041 0.000 1.127 114 D CA 0.553 54.568 54.000 0.025 0.000 1.126 114 D CB 0.194 41.046 40.800 0.085 0.000 1.124 114 D HN 0.818 nan 8.370 nan 0.000 0.485 115 T N -0.138 114.340 114.554 -0.128 0.000 2.946 115 T HA -0.238 4.112 4.350 0.001 0.000 0.271 115 T C 1.820 176.409 174.700 -0.186 0.000 1.104 115 T CA 0.836 62.819 62.100 -0.194 0.000 1.114 115 T CB 0.026 68.783 68.868 -0.184 0.000 0.867 115 T HN 0.303 nan 8.240 nan 0.000 0.513 116 R N 1.325 121.740 120.500 -0.141 0.000 2.093 116 R HA 0.116 4.457 4.340 0.001 0.000 0.224 116 R C 2.566 178.783 176.300 -0.138 0.000 1.101 116 R CA 1.002 57.010 56.100 -0.155 0.000 0.979 116 R CB -0.173 30.056 30.300 -0.118 0.000 0.877 116 R HN 0.453 nan 8.270 nan 0.000 0.441 117 K N 0.427 120.793 120.400 -0.058 0.000 2.057 117 K HA -0.142 4.178 4.320 0.001 0.000 0.206 117 K C 1.970 178.582 176.600 0.020 0.000 1.050 117 K CA 1.224 57.516 56.287 0.009 0.000 0.935 117 K CB -0.143 32.424 32.500 0.111 0.000 0.715 117 K HN 0.195 nan 8.250 nan 0.000 0.439 118 L N 1.731 122.941 121.223 -0.022 0.000 2.017 118 L HA -0.122 4.219 4.340 0.001 0.000 0.208 118 L C 1.973 178.727 176.870 -0.193 0.000 1.073 118 L CA 2.064 56.817 54.840 -0.145 0.000 0.745 118 L CB -1.077 40.672 42.059 -0.515 0.000 0.894 118 L HN 0.163 nan 8.230 nan 0.000 0.432 119 T N 0.048 114.415 114.554 -0.312 0.000 2.652 119 T HA -0.174 4.177 4.350 0.001 0.000 0.267 119 T C 1.984 176.353 174.700 -0.552 0.000 1.039 119 T CA 1.637 63.374 62.100 -0.605 0.000 1.153 119 T CB -0.223 68.189 68.868 -0.760 0.000 0.863 119 T HN 0.348 nan 8.240 nan 0.000 0.428 120 R N 0.407 120.691 120.500 -0.360 0.000 2.127 120 R HA -0.053 4.287 4.340 0.001 0.000 0.238 120 R C 2.383 178.587 176.300 -0.160 0.000 1.134 120 R CA 0.937 56.883 56.100 -0.256 0.000 0.975 120 R CB -0.636 29.566 30.300 -0.163 0.000 0.865 120 R HN 0.291 nan 8.270 nan 0.000 0.447 121 L N 0.875 122.036 121.223 -0.103 0.000 2.072 121 L HA -0.079 4.262 4.340 0.001 0.000 0.205 121 L C 1.984 178.847 176.870 -0.012 0.000 1.079 121 L CA 1.527 56.353 54.840 -0.024 0.000 0.752 121 L CB -0.349 41.738 42.059 0.047 0.000 0.906 121 L HN 0.068 nan 8.230 nan 0.000 0.436 122 L N -0.511 120.696 121.223 -0.028 0.000 2.093 122 L HA -0.151 4.189 4.340 0.001 0.000 0.208 122 L C 2.815 179.708 176.870 0.038 0.000 1.085 122 L CA 1.405 56.278 54.840 0.055 0.000 0.755 122 L CB -0.559 41.595 42.059 0.159 0.000 0.904 122 L HN 0.360 nan 8.230 nan 0.000 0.435 123 R N 0.158 120.570 120.500 -0.147 0.000 2.062 123 R HA -0.160 4.181 4.340 0.001 0.000 0.231 123 R C 2.174 178.487 176.300 0.023 0.000 1.136 123 R CA 1.359 57.286 56.100 -0.287 0.000 0.948 123 R CB -0.019 30.034 30.300 -0.413 0.000 0.845 123 R HN 0.226 nan 8.270 nan 0.000 0.430 124 E N 0.813 121.010 120.200 -0.005 0.000 2.047 124 E HA -0.158 4.193 4.350 0.001 0.000 0.191 124 E C 1.844 178.490 176.600 0.077 0.000 0.987 124 E CA 1.491 57.915 56.400 0.041 0.000 0.799 124 E CB 0.011 29.715 29.700 0.006 0.000 0.752 124 E HN 0.309 nan 8.360 nan 0.000 0.449 125 K N -0.764 119.678 120.400 0.071 0.000 2.356 125 K HA 0.191 4.511 4.320 0.001 0.000 0.195 125 K C 0.487 177.151 176.600 0.106 0.000 1.037 125 K CA 0.514 56.847 56.287 0.077 0.000 1.014 125 K CB 0.905 33.439 32.500 0.056 0.000 0.815 125 K HN 0.228 nan 8.250 nan 0.000 0.507 126 G N 0.528 109.422 108.800 0.157 0.000 2.663 126 G HA2 -0.006 3.954 3.960 0.001 0.000 0.686 126 G HA3 -0.006 3.954 3.960 0.001 0.000 0.686 126 G C -0.392 174.600 174.900 0.154 0.000 1.288 126 G CA -0.855 44.361 45.100 0.193 0.000 0.836 126 G HN 0.292 nan 8.290 nan 0.000 0.584 127 A N 0.097 123.007 122.820 0.150 0.000 2.609 127 A HA 0.492 4.813 4.320 0.001 0.000 0.235 127 A C 0.717 178.348 177.584 0.079 0.000 1.092 127 A CA 1.692 53.791 52.037 0.103 0.000 0.780 127 A CB 0.191 19.229 19.000 0.064 0.000 1.031 127 A HN 1.196 nan 8.150 nan 0.000 0.515 128 Q N 0.001 119.842 119.800 0.068 0.000 2.479 128 Q HA 0.207 4.548 4.340 0.001 0.000 0.276 128 Q C -1.427 174.608 176.000 0.058 0.000 0.989 128 Q CA -0.980 54.864 55.803 0.068 0.000 0.864 128 Q CB 1.623 30.400 28.738 0.065 0.000 1.444 128 Q HN 0.862 nan 8.270 nan 0.000 0.388 129 N N 0.085 118.836 118.700 0.085 0.000 2.483 129 N HA 0.644 5.385 4.740 0.001 0.000 0.269 129 N C -0.235 175.278 175.510 0.005 0.000 1.209 129 N CA 0.180 53.265 53.050 0.059 0.000 0.969 129 N CB 1.386 40.011 38.487 0.229 0.000 1.173 129 N HN 0.737 nan 8.380 nan 0.000 0.475 130 G N -1.429 107.325 108.800 -0.077 0.000 2.682 130 G HA2 0.510 4.471 3.960 0.001 0.000 0.290 130 G HA3 0.510 4.471 3.960 0.001 0.000 0.290 130 G C -1.714 173.132 174.900 -0.091 0.000 1.425 130 G CA -0.408 44.662 45.100 -0.050 0.000 0.807 130 G HN 0.682 nan 8.290 nan 0.000 0.482 131 C N 0.463 119.732 119.300 -0.051 0.000 2.608 131 C HA 0.798 5.258 4.460 0.001 0.000 0.325 131 C C -0.690 174.275 174.990 -0.042 0.000 1.147 131 C CA -0.691 58.295 59.018 -0.054 0.000 1.359 131 C CB -0.243 27.482 27.740 -0.024 0.000 1.912 131 C HN 0.630 nan 8.230 nan 0.000 0.466 132 I N 5.820 126.360 120.570 -0.050 0.000 2.412 132 I HA 0.543 4.713 4.170 0.001 0.000 0.296 132 I C -0.366 175.733 176.117 -0.029 0.000 0.987 132 I CA -0.470 60.805 61.300 -0.042 0.000 1.180 132 I CB 1.596 39.565 38.000 -0.052 0.000 1.340 132 I HN 0.542 nan 8.210 nan 0.000 0.455 133 I N 5.400 125.957 120.570 -0.022 0.000 2.447 133 I HA 0.552 4.722 4.170 0.001 0.000 0.287 133 I C -0.354 175.759 176.117 -0.007 0.000 1.023 133 I CA -0.450 60.843 61.300 -0.011 0.000 1.083 133 I CB 1.954 39.952 38.000 -0.003 0.000 1.245 133 I HN 0.582 nan 8.210 nan 0.000 0.434 134 A N 4.799 127.616 122.820 -0.005 0.000 2.319 134 A HA 0.975 5.296 4.320 0.001 0.000 0.310 134 A C -0.150 177.436 177.584 0.003 0.000 1.152 134 A CA -0.309 51.728 52.037 -0.001 0.000 0.783 134 A CB 1.296 20.293 19.000 -0.006 0.000 1.184 134 A HN 0.923 nan 8.150 nan 0.000 0.474 135 G N 0.573 109.377 108.800 0.008 0.000 2.320 135 G HA2 0.363 4.323 3.960 0.001 0.000 0.296 135 G HA3 0.363 4.323 3.960 0.001 0.000 0.296 135 G C -0.215 174.692 174.900 0.011 0.000 1.306 135 G CA -0.036 45.068 45.100 0.008 0.000 0.836 135 G HN 0.355 nan 8.290 nan 0.000 0.517 136 D N -0.093 120.313 120.400 0.010 0.000 2.137 136 D HA -0.114 4.527 4.640 0.001 0.000 0.189 136 D C 0.648 176.956 176.300 0.014 0.000 0.998 136 D CA 1.535 55.541 54.000 0.010 0.000 0.839 136 D CB 0.132 40.936 40.800 0.007 0.000 0.962 136 D HN 0.308 nan 8.370 nan 0.000 0.446 137 N N 0.517 119.226 118.700 0.015 0.000 2.623 137 N HA 0.240 4.981 4.740 0.001 0.000 0.256 137 N C -2.685 172.839 175.510 0.024 0.000 1.045 137 N CA -0.942 52.119 53.050 0.019 0.000 0.863 137 N CB 2.145 40.641 38.487 0.014 0.000 1.182 137 N HN -0.103 nan 8.380 nan 0.000 0.523 138 P HA 0.057 nan 4.420 nan 0.000 0.270 138 P C -0.808 176.516 177.300 0.039 0.000 1.242 138 P CA -0.163 62.958 63.100 0.034 0.000 0.768 138 P CB 0.557 32.279 31.700 0.037 0.000 0.820 139 D N 2.929 123.345 120.400 0.027 0.000 2.383 139 D HA 0.189 4.829 4.640 0.001 0.000 0.245 139 D C 1.247 177.562 176.300 0.025 0.000 1.263 139 D CA -0.128 53.887 54.000 0.025 0.000 0.936 139 D CB 0.489 41.300 40.800 0.019 0.000 1.053 139 D HN 0.288 nan 8.370 nan 0.000 0.507 140 A N 3.747 126.588 122.820 0.036 0.000 2.019 140 A HA -0.041 4.280 4.320 0.001 0.000 0.219 140 A C 2.027 179.623 177.584 0.019 0.000 1.164 140 A CA 1.636 53.690 52.037 0.029 0.000 0.644 140 A CB -0.237 18.796 19.000 0.055 0.000 0.805 140 A HN 0.596 nan 8.150 nan 0.000 0.449 141 A N -0.971 121.861 122.820 0.020 0.000 2.021 141 A HA 0.215 4.536 4.320 0.001 0.000 0.216 141 A C 1.988 179.582 177.584 0.017 0.000 1.163 141 A CA 1.256 53.303 52.037 0.017 0.000 0.676 141 A CB -0.373 18.636 19.000 0.015 0.000 0.818 141 A HN 0.544 nan 8.150 nan 0.000 0.453 142 L N 0.019 121.252 121.223 0.017 0.000 2.027 142 L HA 0.043 4.383 4.340 0.001 0.000 0.206 142 L C 2.623 179.504 176.870 0.018 0.000 1.074 142 L CA 2.144 56.995 54.840 0.017 0.000 0.745 142 L CB -1.062 41.007 42.059 0.016 0.000 0.898 142 L HN 0.316 nan 8.230 nan 0.000 0.433 143 A N -0.452 122.376 122.820 0.013 0.000 1.917 143 A HA -0.259 4.061 4.320 0.001 0.000 0.219 143 A C 2.295 179.888 177.584 0.015 0.000 1.182 143 A CA 2.202 54.245 52.037 0.009 0.000 0.633 143 A CB -1.148 17.851 19.000 -0.001 0.000 0.819 143 A HN 0.508 nan 8.150 nan 0.000 0.448 144 L N -0.279 120.954 121.223 0.016 0.000 2.141 144 L HA -0.116 4.225 4.340 0.001 0.000 0.209 144 L C 2.216 179.104 176.870 0.031 0.000 1.094 144 L CA 2.363 57.216 54.840 0.022 0.000 0.763 144 L CB -0.421 41.648 42.059 0.017 0.000 0.908 144 L HN 0.588 nan 8.230 nan 0.000 0.437 145 E N -0.359 119.858 120.200 0.029 0.000 2.006 145 E HA -0.251 4.100 4.350 0.001 0.000 0.192 145 E C 2.113 178.742 176.600 0.048 0.000 0.993 145 E CA 1.414 57.834 56.400 0.034 0.000 0.808 145 E CB -0.022 29.695 29.700 0.029 0.000 0.764 145 E HN 0.487 nan 8.360 nan 0.000 0.449 146 K N 0.205 120.632 120.400 0.046 0.000 2.059 146 K HA -0.221 4.099 4.320 0.001 0.000 0.212 146 K C 2.192 178.845 176.600 0.089 0.000 1.050 146 K CA 1.399 57.723 56.287 0.062 0.000 0.927 146 K CB -0.293 32.232 32.500 0.042 0.000 0.714 146 K HN 0.130 nan 8.250 nan 0.000 0.447 147 A N 1.575 124.434 122.820 0.064 0.000 1.902 147 A HA -0.167 4.154 4.320 0.001 0.000 0.217 147 A C 2.087 179.744 177.584 0.121 0.000 1.181 147 A CA 1.331 53.414 52.037 0.077 0.000 0.623 147 A CB -0.385 18.639 19.000 0.041 0.000 0.818 147 A HN 0.221 nan 8.150 nan 0.000 0.443 148 R N -0.903 119.650 120.500 0.089 0.000 2.148 148 R HA 0.023 4.363 4.340 0.001 0.000 0.223 148 R C 2.145 178.498 176.300 0.089 0.000 1.088 148 R CA 0.907 57.056 56.100 0.082 0.000 0.985 148 R CB -0.241 30.092 30.300 0.055 0.000 0.880 148 R HN 0.515 nan 8.270 nan 0.000 0.451 149 A N 0.476 123.356 122.820 0.100 0.000 2.123 149 A HA -0.007 4.314 4.320 0.001 0.000 0.214 149 A C 0.644 178.296 177.584 0.114 0.000 1.152 149 A CA -0.336 51.753 52.037 0.086 0.000 0.728 149 A CB -0.211 18.834 19.000 0.075 0.000 0.814 149 A HN 0.273 nan 8.150 nan 0.000 0.464 150 F N 1.608 121.572 119.950 0.022 0.000 2.612 150 F HA 0.117 4.644 4.527 0.001 0.000 0.389 150 F C -1.040 174.777 175.800 0.028 0.000 1.055 150 F CA -1.372 56.644 58.000 0.026 0.000 1.232 150 F CB 0.947 39.964 39.000 0.028 0.000 1.044 150 F HN 0.087 nan 8.300 nan 0.000 0.560 151 P HA 0.079 nan 4.420 nan 0.000 0.220 151 P C 0.241 177.263 177.300 -0.464 0.000 1.148 151 P CA 1.429 64.250 63.100 -0.466 0.000 0.803 151 P CB -0.183 31.289 31.700 -0.380 0.000 0.782 152 G N -1.100 107.173 108.800 -0.879 0.000 2.690 152 G HA2 -0.158 3.803 3.960 0.001 0.000 0.686 152 G HA3 -0.158 3.803 3.960 0.001 0.000 0.686 152 G C -0.081 174.746 174.900 -0.121 0.000 1.277 152 G CA -0.554 44.395 45.100 -0.251 0.000 0.799 152 G HN 0.096 nan 8.290 nan 0.000 0.613 153 L N 1.096 122.399 121.223 0.133 0.000 2.240 153 L HA 0.167 4.508 4.340 0.001 0.000 0.211 153 L C 1.800 178.827 176.870 0.261 0.000 1.106 153 L CA 1.000 55.965 54.840 0.209 0.000 0.793 153 L CB -0.677 41.554 42.059 0.287 0.000 0.927 153 L HN 0.688 nan 8.230 nan 0.000 0.446 154 N N -0.074 118.756 118.700 0.217 0.000 2.440 154 N HA 0.198 4.939 4.740 0.001 0.000 0.265 154 N C 1.082 176.662 175.510 0.116 0.000 1.239 154 N CA 0.705 53.913 53.050 0.263 0.000 0.909 154 N CB 0.188 38.766 38.487 0.151 0.000 1.066 154 N HN 0.350 nan 8.380 nan 0.000 0.474 155 G N 3.185 112.025 108.800 0.067 0.000 2.162 155 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 155 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 155 G C 0.073 174.950 174.900 -0.038 0.000 0.976 155 G CA 0.164 45.251 45.100 -0.022 0.000 0.655 155 G HN 0.597 nan 8.290 nan 0.000 0.533 156 M N 1.636 121.226 119.600 -0.017 0.000 2.113 156 M HA 0.442 4.922 4.480 0.001 0.000 0.352 156 M C -0.666 175.614 176.300 -0.033 0.000 1.170 156 M CA -0.771 54.519 55.300 -0.017 0.000 1.053 156 M CB 0.840 33.443 32.600 0.006 0.000 1.601 156 M HN 0.093 nan 8.290 nan 0.000 0.459 157 D N 5.097 125.482 120.400 -0.025 0.000 2.325 157 D HA 0.195 4.836 4.640 0.001 0.000 0.251 157 D C 0.038 176.355 176.300 0.028 0.000 1.196 157 D CA 0.076 54.066 54.000 -0.017 0.000 0.866 157 D CB 0.921 41.740 40.800 0.032 0.000 1.101 157 D HN 0.800 nan 8.370 nan 0.000 0.476 158 L N 3.192 124.432 121.223 0.029 0.000 2.749 158 L HA 0.198 4.538 4.340 0.001 0.000 0.242 158 L C 2.293 179.211 176.870 0.079 0.000 1.103 158 L CA 0.097 54.976 54.840 0.065 0.000 0.906 158 L CB 0.068 42.175 42.059 0.081 0.000 1.228 158 L HN 0.449 nan 8.230 nan 0.000 0.517 159 A N 1.783 124.647 122.820 0.074 0.000 1.940 159 A HA -0.248 4.072 4.320 0.001 0.000 0.219 159 A C 2.214 179.914 177.584 0.193 0.000 1.176 159 A CA 2.175 54.296 52.037 0.141 0.000 0.631 159 A CB -0.394 18.678 19.000 0.120 0.000 0.814 159 A HN 0.528 nan 8.150 nan 0.000 0.446 160 K N -0.923 119.585 120.400 0.180 0.000 2.365 160 K HA -0.037 4.283 4.320 0.001 0.000 0.199 160 K C 1.082 177.730 176.600 0.080 0.000 1.045 160 K CA 1.201 57.556 56.287 0.114 0.000 0.962 160 K CB 0.000 32.529 32.500 0.048 0.000 0.759 160 K HN 0.342 nan 8.250 nan 0.000 0.469 161 E N 1.256 121.511 120.200 0.091 0.000 2.112 161 E HA -0.087 4.264 4.350 0.001 0.000 0.190 161 E C 2.208 178.868 176.600 0.099 0.000 0.979 161 E CA 1.518 57.969 56.400 0.086 0.000 0.814 161 E CB 0.177 29.932 29.700 0.091 0.000 0.762 161 E HN 0.418 nan 8.360 nan 0.000 0.460 162 V N -1.439 118.536 119.914 0.103 0.000 3.307 162 V HA 0.122 4.243 4.120 0.001 0.000 0.253 162 V C 1.474 177.629 176.094 0.101 0.000 1.149 162 V CA 0.258 62.619 62.300 0.102 0.000 1.112 162 V CB -0.188 31.654 31.823 0.032 0.000 0.777 162 V HN -0.014 nan 8.190 nan 0.000 0.464 163 T N 1.554 116.174 114.554 0.110 0.000 2.788 163 T HA 0.081 4.431 4.350 0.001 0.000 0.333 163 T C 0.463 175.226 174.700 0.106 0.000 1.090 163 T CA 1.208 63.375 62.100 0.112 0.000 1.094 163 T CB 0.491 69.434 68.868 0.125 0.000 0.999 163 T HN 0.724 nan 8.240 nan 0.000 0.549 164 T N 1.473 116.102 114.554 0.124 0.000 2.913 164 T HA 0.499 4.850 4.350 0.001 0.000 0.297 164 T C 1.267 176.027 174.700 0.099 0.000 1.029 164 T CA -0.120 62.065 62.100 0.141 0.000 1.104 164 T CB 0.327 69.368 68.868 0.287 0.000 0.964 164 T HN 0.723 nan 8.240 nan 0.000 0.532 165 A N 4.204 127.070 122.820 0.077 0.000 1.854 165 A HA 0.148 4.468 4.320 0.001 0.000 0.214 165 A C 0.687 178.308 177.584 0.061 0.000 1.192 165 A CA 0.976 53.045 52.037 0.054 0.000 0.611 165 A CB -0.274 18.749 19.000 0.039 0.000 0.832 165 A HN 0.890 nan 8.150 nan 0.000 0.442 166 E N -1.125 119.126 120.200 0.086 0.000 2.277 166 E HA 0.643 4.993 4.350 0.001 0.000 0.266 166 E C -0.511 176.196 176.600 0.179 0.000 0.901 166 E CA -0.632 55.827 56.400 0.098 0.000 0.782 166 E CB 1.631 31.377 29.700 0.077 0.000 1.228 166 E HN 0.361 nan 8.360 nan 0.000 0.424 167 A N 1.681 124.580 122.820 0.132 0.000 2.406 167 A HA 0.482 4.803 4.320 0.001 0.000 0.243 167 A C -0.892 176.843 177.584 0.251 0.000 1.082 167 A CA 0.133 52.248 52.037 0.129 0.000 0.786 167 A CB -0.181 18.835 19.000 0.026 0.000 1.029 167 A HN 0.659 nan 8.150 nan 0.000 0.495 168 Y N -1.316 119.015 120.300 0.052 0.000 2.689 168 Y HA 0.687 5.238 4.550 0.001 0.000 0.333 168 Y C -0.359 175.611 175.900 0.116 0.000 1.208 168 Y CA -0.783 57.364 58.100 0.079 0.000 1.055 168 Y CB 0.533 39.047 38.460 0.090 0.000 1.304 168 Y HN 0.615 nan 8.280 nan 0.000 0.455 169 S N 1.746 117.560 115.700 0.189 0.000 2.578 169 S HA 0.544 5.015 4.470 0.001 0.000 0.283 169 S C -1.681 173.080 174.600 0.268 0.000 1.195 169 S CA -0.416 57.869 58.200 0.142 0.000 1.050 169 S CB 0.566 63.834 63.200 0.114 0.000 1.012 169 S HN 0.755 nan 8.310 nan 0.000 0.511 170 W N 4.246 125.558 121.300 0.020 0.000 2.830 170 W HA 0.389 5.049 4.660 0.001 0.000 0.335 170 W C -0.629 175.916 176.519 0.043 0.000 1.043 170 W CA -0.657 56.721 57.345 0.056 0.000 1.239 170 W CB 1.434 30.912 29.460 0.030 0.000 1.378 170 W HN 0.781 nan 8.180 nan 0.000 0.456 171 T N 0.995 115.468 114.554 -0.136 0.000 3.541 171 T HA 0.155 4.505 4.350 0.001 0.000 0.309 171 T C -0.352 174.260 174.700 -0.147 0.000 0.973 171 T CA -0.216 61.862 62.100 -0.036 0.000 0.993 171 T CB 0.284 69.132 68.868 -0.033 0.000 1.206 171 T HN 0.471 nan 8.240 nan 0.000 0.489 172 Q N 0.740 120.326 119.800 -0.357 0.000 2.293 172 Q HA 0.653 4.994 4.340 0.001 0.000 0.261 172 Q C 0.209 176.306 176.000 0.161 0.000 0.960 172 Q CA -0.719 54.967 55.803 -0.196 0.000 0.882 172 Q CB 1.459 29.945 28.738 -0.421 0.000 1.275 172 Q HN 0.513 nan 8.270 nan 0.000 0.445 173 G N 1.744 110.603 108.800 0.099 0.000 2.543 173 G HA2 0.265 4.226 3.960 0.001 0.000 0.290 173 G HA3 0.265 4.226 3.960 0.001 0.000 0.290 173 G C -0.499 174.489 174.900 0.147 0.000 1.310 173 G CA -0.533 44.639 45.100 0.120 0.000 1.025 173 G HN 0.625 nan 8.290 nan 0.000 0.502 174 S N -1.095 114.673 115.700 0.113 0.000 2.584 174 S HA 0.180 4.650 4.470 0.001 0.000 0.270 174 S C -0.389 174.319 174.600 0.180 0.000 1.346 174 S CA -0.312 57.974 58.200 0.144 0.000 1.018 174 S CB 0.478 63.729 63.200 0.085 0.000 0.899 174 S HN 0.470 nan 8.310 nan 0.000 0.542 175 W N 2.338 123.660 121.300 0.037 0.000 2.237 175 W HA 0.467 5.127 4.660 0.001 0.000 0.335 175 W C 0.060 176.601 176.519 0.036 0.000 1.230 175 W CA -0.265 57.103 57.345 0.038 0.000 1.253 175 W CB 0.523 30.008 29.460 0.042 0.000 1.129 175 W HN 0.605 nan 8.180 nan 0.000 0.590 176 T N 3.936 117.969 114.554 -0.868 0.000 2.912 176 T HA 0.222 4.573 4.350 0.001 0.000 0.299 176 T C 0.138 173.851 174.700 -1.646 0.000 1.052 176 T CA -0.789 60.743 62.100 -0.946 0.000 0.996 176 T CB 1.529 70.144 68.868 -0.421 0.000 1.070 176 T HN 0.688 nan 8.240 nan 0.000 0.465 177 L N 2.910 123.373 121.223 -1.267 0.000 1.990 177 L HA -0.018 4.323 4.340 0.001 0.000 0.213 177 L C 2.454 179.111 176.870 -0.354 0.000 1.072 177 L CA 2.453 56.880 54.840 -0.687 0.000 0.755 177 L CB -1.314 40.675 42.059 -0.117 0.000 0.889 177 L HN 0.961 nan 8.230 nan 0.000 0.432 178 T N -0.842 113.539 114.554 -0.288 0.000 2.668 178 T HA -0.061 4.289 4.350 0.001 0.000 0.262 178 T C 1.437 176.034 174.700 -0.172 0.000 1.045 178 T CA 1.469 63.468 62.100 -0.168 0.000 1.152 178 T CB -0.672 68.118 68.868 -0.130 0.000 0.864 178 T HN 0.584 nan 8.240 nan 0.000 0.419 179 G N -0.434 108.225 108.800 -0.235 0.000 2.838 179 G HA2 0.454 4.415 3.960 0.001 0.000 0.210 179 G HA3 0.454 4.415 3.960 0.001 0.000 0.210 179 G C 0.807 175.588 174.900 -0.198 0.000 1.153 179 G CA 0.503 45.498 45.100 -0.175 0.000 0.778 179 G HN 0.863 nan 8.290 nan 0.000 0.539 180 G N -0.211 108.348 108.800 -0.402 0.000 2.512 180 G HA2 -0.220 3.741 3.960 0.001 0.000 0.240 180 G HA3 -0.220 3.741 3.960 0.001 0.000 0.240 180 G C -0.268 174.526 174.900 -0.177 0.000 1.246 180 G CA -0.299 44.623 45.100 -0.296 0.000 0.919 180 G HN 0.555 nan 8.290 nan 0.000 0.577 181 L N 3.219 124.507 121.223 0.109 0.000 2.281 181 L HA 0.397 4.737 4.340 0.001 0.000 0.285 181 L C -0.996 175.902 176.870 0.048 0.000 1.074 181 L CA -1.587 53.338 54.840 0.142 0.000 0.817 181 L CB 1.187 43.360 42.059 0.190 0.000 1.168 181 L HN 0.552 nan 8.230 nan 0.000 0.434 182 P HA 0.026 nan 4.420 nan 0.000 0.271 182 P C -0.595 176.693 177.300 -0.020 0.000 1.244 182 P CA -0.347 62.748 63.100 -0.007 0.000 0.793 182 P CB 0.707 32.404 31.700 -0.005 0.000 0.984 183 E N -0.506 119.674 120.200 -0.033 0.000 2.343 183 E HA 0.392 4.742 4.350 0.001 0.000 0.269 183 E C -0.137 176.422 176.600 -0.069 0.000 1.047 183 E CA -0.722 55.649 56.400 -0.048 0.000 0.874 183 E CB 0.931 30.607 29.700 -0.041 0.000 1.033 183 E HN 0.504 nan 8.360 nan 0.000 0.409 184 A N 4.236 126.993 122.820 -0.106 0.000 2.546 184 A HA 0.015 4.335 4.320 0.001 0.000 0.243 184 A C 0.312 177.844 177.584 -0.087 0.000 1.063 184 A CA 0.274 52.228 52.037 -0.138 0.000 0.757 184 A CB 0.207 19.086 19.000 -0.201 0.000 0.991 184 A HN 0.558 nan 8.150 nan 0.000 0.503 185 K N 1.224 121.582 120.400 -0.070 0.000 2.188 185 K HA 0.110 4.431 4.320 0.001 0.000 0.246 185 K C -0.019 176.554 176.600 -0.046 0.000 1.026 185 K CA 0.205 56.464 56.287 -0.047 0.000 0.871 185 K CB 0.333 32.814 32.500 -0.032 0.000 1.042 185 K HN 0.656 nan 8.250 nan 0.000 0.509 186 K N 1.132 121.508 120.400 -0.039 0.000 2.118 186 K HA 0.043 4.363 4.320 0.001 0.000 0.267 186 K C 0.888 177.468 176.600 -0.033 0.000 0.991 186 K CA -0.096 56.169 56.287 -0.036 0.000 0.916 186 K CB 1.147 33.627 32.500 -0.034 0.000 1.041 186 K HN 0.439 nan 8.250 nan 0.000 0.455 187 E N 1.135 121.317 120.200 -0.031 0.000 2.118 187 E HA -0.217 4.133 4.350 0.001 0.000 0.195 187 E C 0.738 177.315 176.600 -0.039 0.000 0.992 187 E CA 1.529 57.910 56.400 -0.031 0.000 0.804 187 E CB 0.146 29.825 29.700 -0.036 0.000 0.741 187 E HN 0.609 nan 8.360 nan 0.000 0.458 188 D N 0.076 120.452 120.400 -0.039 0.000 2.378 188 D HA -0.138 4.503 4.640 0.001 0.000 0.227 188 D C 0.560 176.829 176.300 -0.053 0.000 1.012 188 D CA 0.580 54.554 54.000 -0.044 0.000 0.905 188 D CB -0.187 40.591 40.800 -0.038 0.000 0.895 188 D HN 0.299 nan 8.370 nan 0.000 0.532 189 E N -0.084 120.084 120.200 -0.052 0.000 2.476 189 E HA 0.249 4.599 4.350 0.001 0.000 0.196 189 E C 0.012 176.564 176.600 -0.081 0.000 1.029 189 E CA -0.102 56.261 56.400 -0.061 0.000 0.896 189 E CB 0.622 30.293 29.700 -0.049 0.000 1.012 189 E HN 0.249 nan 8.360 nan 0.000 0.475 190 L N 1.481 122.652 121.223 -0.086 0.000 2.372 190 L HA 0.301 4.641 4.340 0.001 0.000 0.274 190 L C -1.844 174.918 176.870 -0.181 0.000 0.988 190 L CA -1.971 52.799 54.840 -0.117 0.000 0.833 190 L CB 1.681 43.716 42.059 -0.040 0.000 1.236 190 L HN -0.153 nan 8.230 nan 0.000 0.410 191 P HA -0.102 nan 4.420 nan 0.000 0.214 191 P C 0.094 177.187 177.300 -0.345 0.000 1.162 191 P CA 1.256 64.048 63.100 -0.514 0.000 0.879 191 P CB 0.109 31.189 31.700 -1.032 0.000 0.786 192 F N -1.673 118.301 119.950 0.041 0.000 2.378 192 F HA 0.365 4.892 4.527 0.001 0.000 0.325 192 F C 1.209 177.088 175.800 0.131 0.000 1.097 192 F CA -0.864 57.174 58.000 0.063 0.000 1.079 192 F CB 0.439 39.449 39.000 0.017 0.000 1.240 192 F HN -0.071 nan 8.300 nan 0.000 0.519 193 H N 1.404 120.609 119.070 0.225 0.000 2.646 193 H HA 0.608 5.164 4.556 0.001 0.000 0.328 193 H C -1.768 173.637 175.328 0.130 0.000 0.998 193 H CA -0.636 55.494 56.048 0.137 0.000 1.225 193 H CB 1.470 31.291 29.762 0.098 0.000 1.457 193 H HN 0.468 nan 8.280 nan 0.000 0.505 194 V N 5.893 125.747 119.914 -0.100 0.000 2.628 194 V HA 0.212 4.333 4.120 0.001 0.000 0.306 194 V C -0.207 175.721 176.094 -0.277 0.000 1.045 194 V CA -0.834 61.383 62.300 -0.138 0.000 0.905 194 V CB 1.962 33.854 31.823 0.115 0.000 0.997 194 V HN 0.520 nan 8.190 nan 0.000 0.436 195 V N 3.749 123.522 119.914 -0.235 0.000 2.350 195 V HA 0.737 4.857 4.120 0.001 0.000 0.276 195 V C 0.351 176.398 176.094 -0.078 0.000 1.028 195 V CA -0.357 61.817 62.300 -0.209 0.000 0.860 195 V CB 1.331 33.017 31.823 -0.228 0.000 0.990 195 V HN 0.987 nan 8.190 nan 0.000 0.453 196 A N 4.831 127.597 122.820 -0.090 0.000 2.318 196 A HA 0.738 5.058 4.320 0.001 0.000 0.317 196 A C -1.057 176.419 177.584 -0.180 0.000 1.159 196 A CA -0.492 51.548 52.037 0.006 0.000 0.799 196 A CB 0.469 19.527 19.000 0.096 0.000 1.194 196 A HN 0.697 nan 8.150 nan 0.000 0.479 197 Y N 1.639 121.726 120.300 -0.356 0.000 2.436 197 Y HA 0.169 4.719 4.550 0.001 0.000 0.336 197 Y C 0.621 176.039 175.900 -0.803 0.000 1.049 197 Y CA 0.515 58.221 58.100 -0.657 0.000 1.294 197 Y CB 0.840 38.704 38.460 -0.993 0.000 1.179 197 Y HN 0.704 nan 8.280 nan 0.000 0.520 198 D N 3.984 124.124 120.400 -0.433 0.000 2.422 198 D HA 0.071 4.712 4.640 0.001 0.000 0.227 198 D C -0.522 175.684 176.300 -0.156 0.000 1.190 198 D CA -0.033 53.821 54.000 -0.243 0.000 0.905 198 D CB -0.129 40.630 40.800 -0.068 0.000 1.034 198 D HN 0.294 nan 8.370 nan 0.000 0.507 199 F N 1.437 121.420 119.950 0.055 0.000 2.645 199 F HA 0.352 4.880 4.527 0.001 0.000 0.300 199 F C 1.717 177.517 175.800 0.001 0.000 1.115 199 F CA -0.401 57.620 58.000 0.035 0.000 1.355 199 F CB 0.161 39.148 39.000 -0.023 0.000 1.026 199 F HN 0.537 nan 8.300 nan 0.000 0.536 200 G N 0.604 109.472 108.800 0.114 0.000 2.618 200 G HA2 0.124 4.084 3.960 0.001 0.000 0.180 200 G HA3 0.124 4.084 3.960 0.001 0.000 0.180 200 G C 0.057 174.960 174.900 0.005 0.000 1.092 200 G CA -0.524 44.588 45.100 0.020 0.000 0.856 200 G HN 0.561 nan 8.290 nan 0.000 0.496 201 A N 0.280 123.108 122.820 0.015 0.000 2.477 201 A HA 0.604 4.924 4.320 0.001 0.000 0.246 201 A C 0.789 178.364 177.584 -0.014 0.000 1.078 201 A CA 0.449 52.494 52.037 0.013 0.000 0.770 201 A CB 0.401 19.395 19.000 -0.010 0.000 1.011 201 A HN 0.531 nan 8.150 nan 0.000 0.494 202 K N 1.270 121.672 120.400 0.003 0.000 2.298 202 K HA 0.174 4.495 4.320 0.001 0.000 0.280 202 K C 1.041 177.590 176.600 -0.085 0.000 1.032 202 K CA -0.319 55.965 56.287 -0.006 0.000 0.958 202 K CB 0.844 33.367 32.500 0.038 0.000 0.978 202 K HN 0.723 nan 8.250 nan 0.000 0.472 203 R N 1.486 121.938 120.500 -0.081 0.000 2.105 203 R HA -0.207 4.133 4.340 0.001 0.000 0.239 203 R C 1.634 177.853 176.300 -0.136 0.000 1.135 203 R CA 1.573 57.564 56.100 -0.181 0.000 0.967 203 R CB -0.297 30.017 30.300 0.024 0.000 0.861 203 R HN 0.553 nan 8.270 nan 0.000 0.442 204 N N 0.828 119.511 118.700 -0.028 0.000 2.205 204 N HA -0.113 4.627 4.740 0.001 0.000 0.186 204 N C 1.572 177.052 175.510 -0.050 0.000 1.015 204 N CA 1.043 54.090 53.050 -0.005 0.000 0.862 204 N CB -0.047 38.458 38.487 0.029 0.000 0.986 204 N HN 0.176 nan 8.380 nan 0.000 0.429 205 I N 0.048 120.591 120.570 -0.046 0.000 2.179 205 I HA -0.271 3.900 4.170 0.001 0.000 0.242 205 I C 1.838 177.823 176.117 -0.219 0.000 1.088 205 I CA 0.829 62.102 61.300 -0.045 0.000 1.357 205 I CB -0.205 37.783 38.000 -0.020 0.000 1.051 205 I HN 0.182 nan 8.210 nan 0.000 0.409 206 L N -0.038 120.985 121.223 -0.333 0.000 2.017 206 L HA -0.203 4.138 4.340 0.001 0.000 0.208 206 L C 2.742 179.506 176.870 -0.176 0.000 1.073 206 L CA 1.485 56.040 54.840 -0.475 0.000 0.745 206 L CB -0.760 40.536 42.059 -1.271 0.000 0.894 206 L HN 0.177 nan 8.230 nan 0.000 0.432 207 R N -0.243 120.242 120.500 -0.026 0.000 2.081 207 R HA -0.124 4.217 4.340 0.001 0.000 0.235 207 R C 2.406 178.716 176.300 0.018 0.000 1.131 207 R CA 1.484 57.698 56.100 0.191 0.000 0.960 207 R CB -0.239 30.190 30.300 0.215 0.000 0.856 207 R HN 0.307 nan 8.270 nan 0.000 0.436 208 M N 0.186 119.702 119.600 -0.141 0.000 2.159 208 M HA -0.173 4.307 4.480 0.001 0.000 0.263 208 M C 2.117 178.210 176.300 -0.345 0.000 1.063 208 M CA 1.519 56.622 55.300 -0.327 0.000 1.110 208 M CB -0.202 32.018 32.600 -0.632 0.000 1.374 208 M HN 0.182 nan 8.290 nan 0.000 0.411 209 L N -0.750 120.318 121.223 -0.260 0.000 2.093 209 L HA -0.154 4.187 4.340 0.001 0.000 0.208 209 L C 2.347 179.230 176.870 0.022 0.000 1.085 209 L CA 0.694 55.483 54.840 -0.085 0.000 0.755 209 L CB -0.500 41.539 42.059 -0.033 0.000 0.904 209 L HN 0.107 nan 8.230 nan 0.000 0.435 210 V N -0.526 119.418 119.914 0.050 0.000 2.515 210 V HA -0.253 3.868 4.120 0.001 0.000 0.250 210 V C 1.942 178.063 176.094 0.045 0.000 1.058 210 V CA 1.574 63.934 62.300 0.100 0.000 1.064 210 V CB -0.504 31.429 31.823 0.183 0.000 0.675 210 V HN 0.410 nan 8.190 nan 0.000 0.461 211 D N 0.393 120.796 120.400 0.003 0.000 2.218 211 D HA -0.112 4.529 4.640 0.001 0.000 0.204 211 D C 2.146 178.442 176.300 -0.008 0.000 0.976 211 D CA 1.028 55.018 54.000 -0.017 0.000 0.853 211 D CB -0.159 40.605 40.800 -0.059 0.000 0.939 211 D HN 0.433 nan 8.370 nan 0.000 0.481 212 R N -0.746 119.761 120.500 0.010 0.000 2.388 212 R HA 0.307 4.648 4.340 0.001 0.000 0.247 212 R C 1.040 177.419 176.300 0.132 0.000 0.931 212 R CA 0.422 56.565 56.100 0.071 0.000 1.082 212 R CB 0.646 30.997 30.300 0.085 0.000 1.135 212 R HN 0.062 nan 8.270 nan 0.000 0.525 213 G N 0.502 109.336 108.800 0.057 0.000 2.131 213 G HA2 -0.251 3.710 3.960 0.001 0.000 0.223 213 G HA3 -0.251 3.710 3.960 0.001 0.000 0.223 213 G C -0.007 174.905 174.900 0.020 0.000 0.990 213 G CA -0.441 44.630 45.100 -0.050 0.000 0.671 213 G HN 0.340 nan 8.290 nan 0.000 0.521 214 C N 1.372 120.769 119.300 0.162 0.000 2.319 214 C HA 0.745 5.205 4.460 0.001 0.000 0.335 214 C C 0.938 176.027 174.990 0.165 0.000 1.274 214 C CA -0.926 58.225 59.018 0.221 0.000 1.806 214 C CB 0.568 28.448 27.740 0.234 0.000 2.329 214 C HN 0.723 nan 8.230 nan 0.000 0.524 215 R N 3.365 123.974 120.500 0.181 0.000 2.349 215 R HA 0.788 5.128 4.340 0.001 0.000 0.299 215 R C -1.435 175.022 176.300 0.261 0.000 1.027 215 R CA -0.384 55.827 56.100 0.185 0.000 0.958 215 R CB 0.529 30.905 30.300 0.128 0.000 1.047 215 R HN 0.685 nan 8.270 nan 0.000 0.468 216 L N 1.776 123.140 121.223 0.235 0.000 2.330 216 L HA 0.489 4.830 4.340 0.001 0.000 0.271 216 L C -0.237 176.727 176.870 0.158 0.000 1.013 216 L CA -1.007 53.943 54.840 0.182 0.000 0.816 216 L CB 2.468 44.599 42.059 0.120 0.000 1.287 216 L HN 0.709 nan 8.230 nan 0.000 0.435 217 T N 2.962 117.560 114.554 0.072 0.000 2.912 217 T HA 0.456 4.807 4.350 0.001 0.000 0.326 217 T C -0.326 174.276 174.700 -0.164 0.000 1.080 217 T CA -0.382 61.728 62.100 0.017 0.000 1.000 217 T CB 0.451 69.432 68.868 0.187 0.000 1.008 217 T HN 0.131 nan 8.240 nan 0.000 0.473 218 I N 4.985 125.345 120.570 -0.351 0.000 2.352 218 I HA 0.316 4.487 4.170 0.001 0.000 0.290 218 I C 0.590 176.495 176.117 -0.354 0.000 1.036 218 I CA -1.097 59.920 61.300 -0.471 0.000 1.336 218 I CB 0.125 37.548 38.000 -0.961 0.000 1.407 218 I HN 0.340 nan 8.210 nan 0.000 0.497 219 V N 6.019 125.743 119.914 -0.317 0.000 2.581 219 V HA 0.701 4.821 4.120 0.001 0.000 0.303 219 V C -2.634 173.307 176.094 -0.255 0.000 1.041 219 V CA -2.498 59.622 62.300 -0.299 0.000 0.907 219 V CB 1.676 33.206 31.823 -0.489 0.000 0.994 219 V HN 0.440 nan 8.190 nan 0.000 0.442 220 P HA 0.156 nan 4.420 nan 0.000 0.267 220 P C 0.887 178.207 177.300 0.034 0.000 1.200 220 P CA 0.736 63.825 63.100 -0.018 0.000 0.772 220 P CB 0.881 32.587 31.700 0.011 0.000 0.855 221 A N 3.395 126.315 122.820 0.167 0.000 1.997 221 A HA -0.277 4.044 4.320 0.001 0.000 0.221 221 A C 1.732 179.664 177.584 0.579 0.000 1.172 221 A CA 1.917 54.252 52.037 0.497 0.000 0.645 221 A CB -1.039 18.294 19.000 0.556 0.000 0.813 221 A HN 0.615 nan 8.150 nan 0.000 0.454 222 Q N -0.456 119.437 119.800 0.155 0.000 2.425 222 Q HA 0.101 4.442 4.340 0.001 0.000 0.204 222 Q C 0.208 176.322 176.000 0.190 0.000 0.933 222 Q CA 0.341 56.151 55.803 0.010 0.000 0.939 222 Q CB -0.073 28.468 28.738 -0.328 0.000 1.044 222 Q HN 0.484 nan 8.270 nan 0.000 0.513 223 T N 1.805 116.496 114.554 0.228 0.000 2.891 223 T HA 0.032 4.383 4.350 0.001 0.000 0.296 223 T C 0.404 175.297 174.700 0.322 0.000 1.025 223 T CA 0.148 62.357 62.100 0.182 0.000 1.149 223 T CB 0.334 69.193 68.868 -0.015 0.000 1.007 223 T HN 0.386 nan 8.240 nan 0.000 0.528 224 S N 2.537 118.350 115.700 0.189 0.000 2.585 224 S HA 0.426 4.897 4.470 0.001 0.000 0.273 224 S C 1.676 176.386 174.600 0.182 0.000 1.339 224 S CA -0.514 57.774 58.200 0.147 0.000 1.028 224 S CB 1.000 64.245 63.200 0.076 0.000 0.906 224 S HN 0.773 nan 8.310 nan 0.000 0.528 225 A N 1.573 124.402 122.820 0.014 0.000 1.902 225 A HA -0.055 4.266 4.320 0.001 0.000 0.217 225 A C 2.012 179.671 177.584 0.124 0.000 1.181 225 A CA 1.716 53.691 52.037 -0.104 0.000 0.623 225 A CB -1.159 17.423 19.000 -0.697 0.000 0.818 225 A HN 0.894 nan 8.150 nan 0.000 0.443 226 E N 0.679 120.914 120.200 0.058 0.000 2.070 226 E HA -0.185 4.165 4.350 0.001 0.000 0.197 226 E C 1.591 178.258 176.600 0.111 0.000 1.004 226 E CA 1.626 58.073 56.400 0.078 0.000 0.805 226 E CB -0.332 29.395 29.700 0.045 0.000 0.744 226 E HN 0.585 nan 8.360 nan 0.000 0.451 227 D N -0.399 120.067 120.400 0.110 0.000 2.144 227 D HA -0.108 4.532 4.640 0.001 0.000 0.199 227 D C 1.970 178.345 176.300 0.126 0.000 0.984 227 D CA 0.668 54.728 54.000 0.101 0.000 0.834 227 D CB -0.315 40.532 40.800 0.077 0.000 0.955 227 D HN 0.018 nan 8.370 nan 0.000 0.465 228 V N 1.172 121.203 119.914 0.195 0.000 2.223 228 V HA -0.227 3.893 4.120 0.001 0.000 0.244 228 V C 2.663 178.869 176.094 0.187 0.000 1.045 228 V CA 1.184 63.607 62.300 0.205 0.000 1.000 228 V CB -0.611 31.447 31.823 0.392 0.000 0.635 228 V HN 0.244 nan 8.190 nan 0.000 0.445 229 L N -0.361 121.018 121.223 0.259 0.000 2.230 229 L HA -0.314 4.027 4.340 0.001 0.000 0.217 229 L C 2.475 179.431 176.870 0.144 0.000 1.090 229 L CA 1.777 56.740 54.840 0.205 0.000 0.771 229 L CB -0.751 41.434 42.059 0.209 0.000 0.892 229 L HN 0.420 nan 8.230 nan 0.000 0.438 230 K N -0.413 120.063 120.400 0.127 0.000 2.365 230 K HA -0.051 4.269 4.320 0.001 0.000 0.199 230 K C 1.862 178.523 176.600 0.103 0.000 1.045 230 K CA 0.863 57.211 56.287 0.100 0.000 0.962 230 K CB 0.024 32.574 32.500 0.084 0.000 0.759 230 K HN 0.412 nan 8.250 nan 0.000 0.469 231 M N -0.024 119.648 119.600 0.120 0.000 2.556 231 M HA 0.042 4.523 4.480 0.001 0.000 0.245 231 M C -0.175 176.231 176.300 0.177 0.000 1.128 231 M CA 0.061 55.447 55.300 0.144 0.000 1.069 231 M CB -0.272 32.437 32.600 0.181 0.000 1.469 231 M HN -0.005 nan 8.290 nan 0.000 0.494 232 N N 1.259 120.052 118.700 0.154 0.000 2.648 232 N HA -0.073 4.667 4.740 0.001 0.000 0.265 232 N C -2.748 172.886 175.510 0.207 0.000 1.100 232 N CA 0.164 53.315 53.050 0.167 0.000 0.715 232 N CB -0.575 37.998 38.487 0.143 0.000 0.881 232 N HN 0.180 nan 8.380 nan 0.000 0.548 233 P HA 0.205 nan 4.420 nan 0.000 0.275 233 P C 0.147 177.511 177.300 0.106 0.000 1.228 233 P CA -0.142 62.978 63.100 0.034 0.000 0.786 233 P CB 0.704 32.346 31.700 -0.096 0.000 0.927 234 D N 0.298 120.753 120.400 0.091 0.000 2.305 234 D HA 0.140 4.781 4.640 0.001 0.000 0.206 234 D C 1.028 177.303 176.300 -0.042 0.000 0.974 234 D CA 1.029 55.119 54.000 0.150 0.000 0.871 234 D CB 0.292 41.194 40.800 0.169 0.000 0.947 234 D HN 0.570 nan 8.370 nan 0.000 0.516 235 G N -0.132 108.612 108.800 -0.093 0.000 2.632 235 G HA2 0.528 4.488 3.960 0.001 0.000 0.292 235 G HA3 0.528 4.488 3.960 0.001 0.000 0.292 235 G C -1.631 173.284 174.900 0.026 0.000 1.465 235 G CA -0.738 44.314 45.100 -0.080 0.000 0.824 235 G HN -0.013 nan 8.290 nan 0.000 0.509 236 I N 0.842 121.456 120.570 0.073 0.000 2.406 236 I HA 0.475 4.645 4.170 0.001 0.000 0.290 236 I C -1.109 175.066 176.117 0.096 0.000 0.999 236 I CA -0.724 60.550 61.300 -0.043 0.000 1.124 236 I CB 1.987 39.730 38.000 -0.429 0.000 1.289 236 I HN 0.439 nan 8.210 nan 0.000 0.441 237 F N 7.494 127.409 119.950 -0.058 0.000 2.482 237 F HA 0.631 5.159 4.527 0.001 0.000 0.331 237 F C -1.140 174.559 175.800 -0.168 0.000 1.115 237 F CA -0.746 57.147 58.000 -0.179 0.000 0.955 237 F CB 1.176 40.082 39.000 -0.156 0.000 1.136 237 F HN 0.184 nan 8.300 nan 0.000 0.452 238 L N 6.499 126.964 121.223 -1.262 0.000 2.283 238 L HA 0.389 4.729 4.340 0.001 0.000 0.281 238 L C 0.456 176.630 176.870 -1.160 0.000 1.033 238 L CA -0.757 53.583 54.840 -0.832 0.000 0.848 238 L CB 0.699 42.538 42.059 -0.365 0.000 1.226 238 L HN 0.744 nan 8.230 nan 0.000 0.429 239 S N 2.536 117.796 115.700 -0.732 0.000 2.598 239 S HA 0.132 4.603 4.470 0.001 0.000 0.256 239 S C 0.325 174.900 174.600 -0.041 0.000 1.350 239 S CA -0.622 57.427 58.200 -0.252 0.000 0.984 239 S CB 0.541 63.745 63.200 0.007 0.000 0.930 239 S HN 0.746 nan 8.310 nan 0.000 0.577 240 N N 0.515 119.238 118.700 0.038 0.000 2.379 240 N HA 0.611 5.352 4.740 0.001 0.000 0.260 240 N C 0.177 175.737 175.510 0.083 0.000 1.254 240 N CA -0.042 53.039 53.050 0.052 0.000 0.958 240 N CB 0.454 39.035 38.487 0.157 0.000 1.208 240 N HN 1.116 nan 8.380 nan 0.000 0.532 241 G N -1.405 107.421 108.800 0.043 0.000 2.316 241 G HA2 0.295 4.255 3.960 0.001 0.000 0.296 241 G HA3 0.295 4.255 3.960 0.001 0.000 0.296 241 G C -3.350 171.548 174.900 -0.003 0.000 1.399 241 G CA -0.871 44.247 45.100 0.030 0.000 0.833 241 G HN 0.553 nan 8.290 nan 0.000 0.565 242 P HA 0.566 nan 4.420 nan 0.000 0.276 242 P C 0.947 178.261 177.300 0.024 0.000 1.261 242 P CA 1.263 64.379 63.100 0.028 0.000 0.800 242 P CB 1.187 32.920 31.700 0.054 0.000 1.066 243 G N 0.376 109.225 108.800 0.082 0.000 2.593 243 G HA2 -0.177 3.783 3.960 0.001 0.000 0.237 243 G HA3 -0.177 3.783 3.960 0.001 0.000 0.237 243 G C -0.885 173.951 174.900 -0.105 0.000 1.312 243 G CA -0.120 45.023 45.100 0.070 0.000 0.896 243 G HN 0.707 nan 8.290 nan 0.000 0.574 244 D N 1.025 121.209 120.400 -0.360 0.000 2.256 244 D HA 0.492 5.133 4.640 0.001 0.000 0.250 244 D C -0.441 175.465 176.300 -0.657 0.000 1.093 244 D CA -1.522 51.870 54.000 -1.014 0.000 0.882 244 D CB 1.675 42.076 40.800 -0.665 0.000 1.185 244 D HN 0.058 nan 8.370 nan 0.000 0.437 245 P HA -0.034 nan 4.420 nan 0.000 0.217 245 P C 1.115 178.138 177.300 -0.462 0.000 1.154 245 P CA 0.947 63.741 63.100 -0.510 0.000 0.841 245 P CB 0.081 31.507 31.700 -0.457 0.000 0.790 246 A N 1.996 124.556 122.820 -0.433 0.000 1.900 246 A HA -0.191 4.130 4.320 0.001 0.000 0.225 246 A C -0.204 177.210 177.584 -0.284 0.000 1.414 246 A CA 3.126 54.969 52.037 -0.323 0.000 0.702 246 A CB -2.654 16.185 19.000 -0.268 0.000 0.845 246 A HN 0.268 nan 8.150 nan 0.000 0.478 247 P HA 0.072 nan 4.420 nan 0.000 0.247 247 P C -0.189 176.963 177.300 -0.247 0.000 1.225 247 P CA 0.314 63.296 63.100 -0.198 0.000 0.768 247 P CB -0.686 30.932 31.700 -0.137 0.000 1.020 248 C N 2.231 121.289 119.300 -0.403 0.000 3.057 248 C HA 0.058 4.519 4.460 0.001 0.000 0.563 248 C C 1.836 176.320 174.990 -0.843 0.000 1.129 248 C CA -0.505 58.081 59.018 -0.721 0.000 1.284 248 C CB -1.925 25.309 27.740 -0.843 0.000 1.532 248 C HN 0.370 nan 8.230 nan 0.000 0.631 249 D N 1.498 121.628 120.400 -0.449 0.000 2.157 249 D HA -0.327 4.313 4.640 0.001 0.000 0.191 249 D C 1.425 177.567 176.300 -0.262 0.000 1.004 249 D CA 2.235 56.075 54.000 -0.268 0.000 0.854 249 D CB -0.811 39.934 40.800 -0.091 0.000 0.936 249 D HN 0.685 nan 8.370 nan 0.000 0.446 250 Y N -0.122 120.127 120.300 -0.086 0.000 2.165 250 Y HA 0.087 4.638 4.550 0.001 0.000 0.286 250 Y C 2.739 178.586 175.900 -0.088 0.000 1.155 250 Y CA 0.982 59.046 58.100 -0.060 0.000 1.164 250 Y CB -1.069 37.390 38.460 -0.002 0.000 0.978 250 Y HN 0.124 nan 8.280 nan 0.000 0.513 251 A N 1.588 124.081 122.820 -0.545 0.000 1.873 251 A HA -0.069 4.252 4.320 0.001 0.000 0.215 251 A C 2.270 179.649 177.584 -0.341 0.000 1.186 251 A CA 1.771 53.587 52.037 -0.368 0.000 0.616 251 A CB -1.134 17.487 19.000 -0.632 0.000 0.823 251 A HN 0.556 nan 8.150 nan 0.000 0.442 252 I N -0.241 120.099 120.570 -0.383 0.000 2.208 252 I HA -0.262 3.908 4.170 0.001 0.000 0.245 252 I C 2.584 178.565 176.117 -0.227 0.000 1.097 252 I CA 1.765 62.889 61.300 -0.292 0.000 1.363 252 I CB -0.829 37.001 38.000 -0.282 0.000 1.051 252 I HN 0.260 nan 8.210 nan 0.000 0.413 253 T N 0.852 115.285 114.554 -0.203 0.000 2.643 253 T HA -0.176 4.175 4.350 0.001 0.000 0.264 253 T C 2.129 176.699 174.700 -0.217 0.000 1.045 253 T CA 1.649 63.651 62.100 -0.164 0.000 1.155 253 T CB -0.415 68.388 68.868 -0.107 0.000 0.863 253 T HN 0.491 nan 8.240 nan 0.000 0.420 254 A N 1.013 123.686 122.820 -0.246 0.000 1.917 254 A HA -0.096 4.225 4.320 0.001 0.000 0.219 254 A C 2.310 179.470 177.584 -0.707 0.000 1.182 254 A CA 1.533 53.304 52.037 -0.444 0.000 0.633 254 A CB -0.957 17.852 19.000 -0.319 0.000 0.819 254 A HN 0.540 nan 8.150 nan 0.000 0.448 255 I N -0.790 119.555 120.570 -0.376 0.000 2.208 255 I HA -0.340 3.831 4.170 0.001 0.000 0.245 255 I C 2.790 178.837 176.117 -0.117 0.000 1.097 255 I CA 1.717 62.947 61.300 -0.117 0.000 1.363 255 I CB -0.360 37.584 38.000 -0.094 0.000 1.051 255 I HN 0.437 nan 8.210 nan 0.000 0.413 256 Q N 0.326 120.024 119.800 -0.170 0.000 2.135 256 Q HA -0.263 4.078 4.340 0.001 0.000 0.204 256 Q C 2.165 178.096 176.000 -0.115 0.000 0.981 256 Q CA 1.580 57.312 55.803 -0.117 0.000 0.856 256 Q CB 0.008 28.674 28.738 -0.119 0.000 0.902 256 Q HN 0.291 nan 8.270 nan 0.000 0.425 257 K N -0.192 120.072 120.400 -0.227 0.000 2.025 257 K HA -0.121 4.200 4.320 0.001 0.000 0.207 257 K C 1.583 178.129 176.600 -0.089 0.000 1.049 257 K CA 1.271 57.430 56.287 -0.213 0.000 0.933 257 K CB -0.157 32.134 32.500 -0.349 0.000 0.714 257 K HN 0.085 nan 8.250 nan 0.000 0.438 258 F N 0.875 120.815 119.950 -0.016 0.000 2.161 258 F HA -0.127 4.401 4.527 0.001 0.000 0.300 258 F C 1.683 177.472 175.800 -0.018 0.000 1.089 258 F CA 0.925 58.918 58.000 -0.012 0.000 1.282 258 F CB -0.752 38.235 39.000 -0.022 0.000 1.010 258 F HN -0.039 nan 8.300 nan 0.000 0.485 259 L N -0.289 121.025 121.223 0.151 0.000 2.633 259 L HA -0.149 4.192 4.340 0.001 0.000 0.235 259 L C 1.768 178.672 176.870 0.056 0.000 1.163 259 L CA 0.922 55.810 54.840 0.080 0.000 0.859 259 L CB -0.568 41.512 42.059 0.035 0.000 0.973 259 L HN 0.268 nan 8.230 nan 0.000 0.451 260 E N -0.854 119.380 120.200 0.057 0.000 2.340 260 E HA -0.033 4.317 4.350 0.001 0.000 0.194 260 E C 1.194 177.831 176.600 0.061 0.000 0.996 260 E CA 0.400 56.826 56.400 0.043 0.000 0.869 260 E CB 0.405 30.121 29.700 0.026 0.000 0.835 260 E HN 0.442 nan 8.360 nan 0.000 0.493 261 T N -1.409 113.196 114.554 0.085 0.000 2.814 261 T HA 0.114 4.464 4.350 0.001 0.000 0.284 261 T C 0.492 175.231 174.700 0.066 0.000 0.998 261 T CA -0.608 61.546 62.100 0.090 0.000 0.935 261 T CB 1.079 70.016 68.868 0.116 0.000 1.167 261 T HN -0.292 nan 8.240 nan 0.000 0.545 262 D N -0.143 120.296 120.400 0.064 0.000 2.402 262 D HA 0.329 4.969 4.640 0.001 0.000 0.216 262 D C 0.219 176.416 176.300 -0.171 0.000 1.128 262 D CA -0.109 53.919 54.000 0.047 0.000 0.833 262 D CB -0.112 40.791 40.800 0.171 0.000 0.971 262 D HN 0.527 nan 8.370 nan 0.000 0.503 263 I N 2.749 123.154 120.570 -0.276 0.000 2.496 263 I HA 0.113 4.283 4.170 0.001 0.000 0.285 263 I C -2.061 173.861 176.117 -0.326 0.000 1.080 263 I CA -1.640 59.312 61.300 -0.580 0.000 1.404 263 I CB 0.762 38.542 38.000 -0.367 0.000 1.403 263 I HN -0.312 nan 8.210 nan 0.000 0.539 264 P HA 0.148 nan 4.420 nan 0.000 0.271 264 P C -0.787 176.572 177.300 0.098 0.000 1.216 264 P CA -0.051 62.999 63.100 -0.083 0.000 0.771 264 P CB 0.843 32.467 31.700 -0.127 0.000 0.864 265 V N 4.673 124.693 119.914 0.178 0.000 2.588 265 V HA 0.567 4.687 4.120 0.001 0.000 0.304 265 V C -0.715 175.451 176.094 0.119 0.000 1.042 265 V CA -0.442 61.932 62.300 0.123 0.000 0.877 265 V CB 1.576 33.399 31.823 -0.001 0.000 0.996 265 V HN 0.424 nan 8.190 nan 0.000 0.425 266 F N 2.946 122.667 119.950 -0.381 0.000 2.569 266 F HA 0.897 5.424 4.527 0.001 0.000 0.312 266 F C 0.036 175.396 175.800 -0.733 0.000 1.109 266 F CA -0.887 56.625 58.000 -0.814 0.000 0.919 266 F CB 2.086 40.169 39.000 -1.529 0.000 1.211 266 F HN 0.626 nan 8.300 nan 0.000 0.446 267 G N 5.542 113.693 108.800 -1.082 0.000 2.620 267 G HA2 0.657 4.618 3.960 0.001 0.000 0.301 267 G HA3 0.657 4.618 3.960 0.001 0.000 0.301 267 G C -1.968 172.283 174.900 -1.081 0.000 1.347 267 G CA -0.765 43.655 45.100 -1.135 0.000 0.971 267 G HN 0.662 nan 8.290 nan 0.000 0.488 268 I N 1.795 121.837 120.570 -0.880 0.000 2.389 268 I HA 0.380 4.550 4.170 0.001 0.000 0.288 268 I C 1.043 176.903 176.117 -0.429 0.000 0.999 268 I CA -0.045 60.910 61.300 -0.575 0.000 1.129 268 I CB 1.693 39.466 38.000 -0.379 0.000 1.288 268 I HN 0.767 nan 8.210 nan 0.000 0.444 269 S N 3.788 119.213 115.700 -0.457 0.000 4.158 269 S HA -0.312 4.159 4.470 0.001 0.000 0.542 269 S C 1.115 175.582 174.600 -0.222 0.000 1.865 269 S CA 2.030 60.000 58.200 -0.383 0.000 4.248 269 S CB -0.993 62.002 63.200 -0.342 0.000 0.232 269 S HN 0.707 nan 8.310 nan 0.000 0.455 270 L N 2.546 123.661 121.223 -0.181 0.000 2.083 270 L HA 0.156 4.496 4.340 0.001 0.000 0.209 270 L C 2.368 179.073 176.870 -0.274 0.000 1.083 270 L CA 2.756 57.475 54.840 -0.202 0.000 0.752 270 L CB -1.136 40.826 42.059 -0.161 0.000 0.899 270 L HN 0.623 nan 8.230 nan 0.000 0.433 271 G N -2.131 106.513 108.800 -0.261 0.000 2.422 271 G HA2 -0.345 3.616 3.960 0.001 0.000 0.218 271 G HA3 -0.345 3.616 3.960 0.001 0.000 0.218 271 G C 1.456 176.162 174.900 -0.324 0.000 1.140 271 G CA 0.931 45.839 45.100 -0.321 0.000 0.775 271 G HN 0.634 nan 8.290 nan 0.000 0.545 272 H N 0.255 119.084 119.070 -0.402 0.000 2.326 272 H HA 0.026 4.583 4.556 0.001 0.000 0.301 272 H C 2.575 177.728 175.328 -0.291 0.000 1.081 272 H CA 2.050 57.889 56.048 -0.348 0.000 1.334 272 H CB -0.211 29.331 29.762 -0.366 0.000 1.385 272 H HN 0.370 nan 8.280 nan 0.000 0.504 273 Q N 0.155 119.755 119.800 -0.334 0.000 2.030 273 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 273 Q C 2.586 178.358 176.000 -0.380 0.000 0.986 273 Q CA 1.910 57.485 55.803 -0.381 0.000 0.843 273 Q CB -0.130 28.445 28.738 -0.272 0.000 0.904 273 Q HN 0.481 nan 8.270 nan 0.000 0.420 274 L N 0.176 121.170 121.223 -0.383 0.000 2.043 274 L HA -0.237 4.104 4.340 0.001 0.000 0.212 274 L C 2.455 179.132 176.870 -0.322 0.000 1.075 274 L CA 0.811 55.413 54.840 -0.396 0.000 0.752 274 L CB -0.540 41.224 42.059 -0.491 0.000 0.891 274 L HN 0.323 nan 8.230 nan 0.000 0.432 275 L N 0.245 121.285 121.223 -0.305 0.000 2.017 275 L HA -0.155 4.186 4.340 0.001 0.000 0.208 275 L C 2.646 179.374 176.870 -0.236 0.000 1.073 275 L CA 2.057 56.751 54.840 -0.243 0.000 0.745 275 L CB -0.640 41.280 42.059 -0.232 0.000 0.894 275 L HN 0.128 nan 8.230 nan 0.000 0.432 276 A N -0.515 122.117 122.820 -0.313 0.000 1.933 276 A HA -0.158 4.162 4.320 0.001 0.000 0.218 276 A C 2.244 179.699 177.584 -0.214 0.000 1.175 276 A CA 1.986 53.859 52.037 -0.274 0.000 0.628 276 A CB -0.932 17.843 19.000 -0.374 0.000 0.814 276 A HN 0.539 nan 8.150 nan 0.000 0.444 277 L N -0.822 120.258 121.223 -0.238 0.000 2.017 277 L HA -0.179 4.162 4.340 0.001 0.000 0.208 277 L C 3.025 179.790 176.870 -0.175 0.000 1.073 277 L CA 1.165 55.880 54.840 -0.208 0.000 0.745 277 L CB -0.485 41.425 42.059 -0.248 0.000 0.894 277 L HN 0.402 nan 8.230 nan 0.000 0.432 278 A N -1.066 121.645 122.820 -0.181 0.000 2.070 278 A HA -0.126 4.195 4.320 0.001 0.000 0.220 278 A C 2.280 179.799 177.584 -0.109 0.000 1.159 278 A CA 1.737 53.685 52.037 -0.148 0.000 0.656 278 A CB -0.375 18.535 19.000 -0.149 0.000 0.800 278 A HN 0.403 nan 8.150 nan 0.000 0.453 279 S N -1.604 114.031 115.700 -0.109 0.000 2.575 279 S HA 0.381 4.851 4.470 0.001 0.000 0.215 279 S C 1.276 175.833 174.600 -0.072 0.000 0.966 279 S CA 0.619 58.773 58.200 -0.077 0.000 0.911 279 S CB 0.213 63.373 63.200 -0.067 0.000 0.780 279 S HN 1.592 nan 8.310 nan 0.000 0.514 280 G N 1.249 109.996 108.800 -0.088 0.000 2.132 280 G HA2 -0.114 3.846 3.960 0.001 0.000 0.234 280 G HA3 -0.114 3.846 3.960 0.001 0.000 0.234 280 G C 0.088 174.941 174.900 -0.078 0.000 0.989 280 G CA -0.074 44.980 45.100 -0.078 0.000 0.676 280 G HN 0.811 nan 8.290 nan 0.000 0.522 281 A N -0.439 122.323 122.820 -0.097 0.000 2.256 281 A HA 0.839 5.159 4.320 0.001 0.000 0.318 281 A C 0.418 177.939 177.584 -0.105 0.000 1.103 281 A CA -0.369 51.612 52.037 -0.094 0.000 0.860 281 A CB 0.878 19.815 19.000 -0.105 0.000 1.182 281 A HN 0.318 nan 8.150 nan 0.000 0.501 282 K N 0.443 120.790 120.400 -0.089 0.000 2.156 282 K HA 0.566 4.886 4.320 0.001 0.000 0.250 282 K C -0.668 175.880 176.600 -0.087 0.000 0.955 282 K CA -0.405 55.831 56.287 -0.085 0.000 0.855 282 K CB 1.796 34.261 32.500 -0.058 0.000 1.101 282 K HN 0.820 nan 8.250 nan 0.000 0.434 283 T N -1.901 112.601 114.554 -0.085 0.000 2.855 283 T HA 0.560 4.911 4.350 0.001 0.000 0.281 283 T C 0.067 174.778 174.700 0.020 0.000 1.007 283 T CA -0.795 61.271 62.100 -0.056 0.000 1.009 283 T CB 1.157 69.960 68.868 -0.109 0.000 0.983 283 T HN 0.386 nan 8.240 nan 0.000 0.455 284 V N -0.040 119.917 119.914 0.072 0.000 3.019 284 V HA 0.709 4.829 4.120 0.001 0.000 0.317 284 V C -0.278 175.912 176.094 0.160 0.000 1.094 284 V CA -1.380 60.977 62.300 0.094 0.000 1.000 284 V CB 1.687 33.520 31.823 0.017 0.000 1.060 284 V HN 1.062 nan 8.190 nan 0.000 0.443 285 K N 2.372 122.796 120.400 0.039 0.000 2.234 285 K HA 0.540 4.860 4.320 0.001 0.000 0.277 285 K C -0.277 176.170 176.600 -0.255 0.000 1.038 285 K CA -0.526 55.583 56.287 -0.297 0.000 0.888 285 K CB 1.132 33.403 32.500 -0.382 0.000 1.091 285 K HN 0.792 nan 8.250 nan 0.000 0.467 286 M N 3.085 122.492 119.600 -0.322 0.000 2.226 286 M HA 0.003 4.484 4.480 0.001 0.000 0.324 286 M C 1.582 177.743 176.300 -0.232 0.000 1.112 286 M CA 0.417 55.551 55.300 -0.276 0.000 1.176 286 M CB 0.725 33.096 32.600 -0.380 0.000 1.430 286 M HN 0.626 nan 8.290 nan 0.000 0.462 287 K N 1.419 121.698 120.400 -0.202 0.000 2.009 287 K HA -0.196 4.125 4.320 0.001 0.000 0.210 287 K C 1.084 177.701 176.600 0.028 0.000 1.049 287 K CA 2.274 58.513 56.287 -0.079 0.000 0.929 287 K CB 0.046 32.530 32.500 -0.027 0.000 0.714 287 K HN 0.714 nan 8.250 nan 0.000 0.440 288 F N -2.551 117.384 119.950 -0.025 0.000 2.876 288 F HA 0.438 4.966 4.527 0.001 0.000 0.344 288 F C 0.427 176.211 175.800 -0.026 0.000 1.029 288 F CA 0.151 58.148 58.000 -0.004 0.000 1.154 288 F CB 0.382 39.432 39.000 0.083 0.000 1.040 288 F HN 0.203 nan 8.300 nan 0.000 0.576 289 G N 1.148 109.720 108.800 -0.381 0.000 2.660 289 G HA2 -0.138 3.823 3.960 0.001 0.000 0.215 289 G HA3 -0.138 3.823 3.960 0.001 0.000 0.215 289 G C -1.251 173.386 174.900 -0.438 0.000 1.345 289 G CA -0.363 44.423 45.100 -0.523 0.000 0.877 289 G HN 0.793 nan 8.290 nan 0.000 0.549 290 H N 0.280 118.796 119.070 -0.924 0.000 2.708 290 H HA 0.557 5.114 4.556 0.001 0.000 0.320 290 H C -0.926 173.995 175.328 -0.677 0.000 0.991 290 H CA -0.596 55.097 56.048 -0.592 0.000 1.243 290 H CB 1.169 30.555 29.762 -0.627 0.000 1.446 290 H HN 0.581 nan 8.280 nan 0.000 0.502 291 H N 2.264 121.384 119.070 0.082 0.000 3.036 291 H HA 0.536 5.092 4.556 0.001 0.000 0.295 291 H C 0.095 175.512 175.328 0.148 0.000 1.124 291 H CA -0.522 55.576 56.048 0.083 0.000 1.507 291 H CB 1.591 31.367 29.762 0.024 0.000 1.591 291 H HN 0.927 nan 8.280 nan 0.000 0.510 292 G N 0.014 108.975 108.800 0.269 0.000 2.320 292 G HA2 0.407 4.368 3.960 0.001 0.000 0.296 292 G HA3 0.407 4.368 3.960 0.001 0.000 0.296 292 G C -0.231 174.801 174.900 0.219 0.000 1.306 292 G CA -0.272 44.981 45.100 0.255 0.000 0.836 292 G HN 0.564 nan 8.290 nan 0.000 0.517 293 G N -0.579 108.339 108.800 0.196 0.000 3.863 293 G HA2 0.388 4.349 3.960 0.001 0.000 0.290 293 G HA3 0.388 4.349 3.960 0.001 0.000 0.290 293 G C 0.338 175.327 174.900 0.148 0.000 1.018 293 G CA 0.601 45.798 45.100 0.162 0.000 0.824 293 G HN 0.980 nan 8.290 nan 0.000 0.507 294 N N -0.954 117.853 118.700 0.178 0.000 2.305 294 N HA 0.090 4.830 4.740 0.001 0.000 0.248 294 N C -0.543 174.990 175.510 0.039 0.000 1.290 294 N CA -0.663 52.465 53.050 0.129 0.000 0.873 294 N CB -0.628 37.963 38.487 0.174 0.000 1.261 294 N HN 0.322 nan 8.380 nan 0.000 0.504 295 H N 2.315 121.335 119.070 -0.084 0.000 2.800 295 H HA 0.283 4.839 4.556 0.001 0.000 0.291 295 H C -2.268 172.810 175.328 -0.417 0.000 1.076 295 H CA -1.471 54.331 56.048 -0.409 0.000 1.452 295 H CB 1.075 30.725 29.762 -0.187 0.000 1.461 295 H HN 0.094 nan 8.280 nan 0.000 0.488 296 P HA 0.029 nan 4.420 nan 0.000 0.282 296 P C -1.007 176.267 177.300 -0.044 0.000 1.262 296 P CA -0.184 62.760 63.100 -0.260 0.000 0.773 296 P CB 1.448 32.943 31.700 -0.341 0.000 0.879 297 V N 4.715 124.672 119.914 0.072 0.000 2.444 297 V HA 0.305 4.425 4.120 0.001 0.000 0.294 297 V C 0.417 176.618 176.094 0.179 0.000 1.022 297 V CA -0.703 61.691 62.300 0.157 0.000 0.850 297 V CB 1.754 33.716 31.823 0.232 0.000 0.992 297 V HN 0.457 nan 8.190 nan 0.000 0.426 298 K N 3.330 123.826 120.400 0.159 0.000 2.201 298 K HA 0.282 4.602 4.320 0.001 0.000 0.278 298 K C -0.355 176.340 176.600 0.159 0.000 1.027 298 K CA -0.544 55.824 56.287 0.135 0.000 0.909 298 K CB 0.979 33.525 32.500 0.077 0.000 1.062 298 K HN 0.716 nan 8.250 nan 0.000 0.465 299 D N 5.062 125.527 120.400 0.108 0.000 2.374 299 D HA -0.026 4.615 4.640 0.001 0.000 0.240 299 D C 1.159 177.387 176.300 -0.119 0.000 1.229 299 D CA -0.407 53.515 54.000 -0.131 0.000 0.895 299 D CB 1.004 41.773 40.800 -0.051 0.000 1.046 299 D HN 0.406 nan 8.370 nan 0.000 0.498 300 V N 1.801 121.633 119.914 -0.136 0.000 2.720 300 V HA -0.147 3.974 4.120 0.001 0.000 0.256 300 V C 1.778 177.830 176.094 -0.071 0.000 1.082 300 V CA 1.365 63.624 62.300 -0.068 0.000 1.101 300 V CB -0.587 31.213 31.823 -0.038 0.000 0.693 300 V HN 0.372 nan 8.190 nan 0.000 0.479 301 E N 0.705 120.839 120.200 -0.110 0.000 2.046 301 E HA -0.094 4.257 4.350 0.001 0.000 0.190 301 E C 2.196 178.753 176.600 -0.072 0.000 0.982 301 E CA 1.474 57.818 56.400 -0.094 0.000 0.800 301 E CB -0.035 29.590 29.700 -0.125 0.000 0.756 301 E HN 0.640 nan 8.360 nan 0.000 0.449 302 K N -0.138 120.219 120.400 -0.072 0.000 2.356 302 K HA 0.072 4.392 4.320 0.001 0.000 0.195 302 K C 0.203 176.787 176.600 -0.026 0.000 1.037 302 K CA 0.397 56.657 56.287 -0.046 0.000 1.014 302 K CB 0.340 32.816 32.500 -0.041 0.000 0.815 302 K HN -0.015 nan 8.250 nan 0.000 0.507 303 N N 0.432 119.116 118.700 -0.025 0.000 2.746 303 N HA -0.145 4.596 4.740 0.001 0.000 0.250 303 N C -1.216 174.297 175.510 0.005 0.000 1.055 303 N CA 0.728 53.774 53.050 -0.007 0.000 0.699 303 N CB -1.206 37.277 38.487 -0.006 0.000 0.919 303 N HN 0.104 nan 8.380 nan 0.000 0.548 304 V N -2.648 117.274 119.914 0.013 0.000 2.914 304 V HA 0.914 5.035 4.120 0.001 0.000 0.314 304 V C 0.245 176.367 176.094 0.047 0.000 1.084 304 V CA -0.859 61.457 62.300 0.026 0.000 0.963 304 V CB 2.360 34.197 31.823 0.023 0.000 1.025 304 V HN -0.013 nan 8.190 nan 0.000 0.432 305 V N 4.857 124.798 119.914 0.045 0.000 2.630 305 V HA 0.674 4.795 4.120 0.001 0.000 0.305 305 V C 0.152 176.282 176.094 0.060 0.000 1.046 305 V CA -0.494 61.839 62.300 0.054 0.000 0.934 305 V CB 1.640 33.482 31.823 0.031 0.000 1.003 305 V HN 1.073 nan 8.190 nan 0.000 0.451 306 M N 3.901 123.548 119.600 0.078 0.000 2.457 306 M HA 0.672 5.153 4.480 0.001 0.000 0.300 306 M C -1.447 174.894 176.300 0.068 0.000 1.141 306 M CA -0.746 54.600 55.300 0.076 0.000 0.901 306 M CB 2.345 34.994 32.600 0.082 0.000 1.687 306 M HN 0.197 nan 8.290 nan 0.000 0.449 307 I N 3.101 123.706 120.570 0.058 0.000 2.325 307 I HA 0.424 4.595 4.170 0.001 0.000 0.291 307 I C 0.425 176.600 176.117 0.097 0.000 1.019 307 I CA 0.158 61.487 61.300 0.048 0.000 1.302 307 I CB 0.965 38.986 38.000 0.035 0.000 1.401 307 I HN 0.954 nan 8.210 nan 0.000 0.485 308 T N 2.429 117.054 114.554 0.119 0.000 2.907 308 T HA 0.827 5.178 4.350 0.001 0.000 0.290 308 T C -0.414 174.393 174.700 0.178 0.000 1.066 308 T CA -0.936 61.267 62.100 0.171 0.000 1.012 308 T CB 2.202 71.200 68.868 0.217 0.000 1.184 308 T HN 0.625 nan 8.240 nan 0.000 0.522 309 A N 1.847 124.792 122.820 0.209 0.000 2.260 309 A HA 0.664 4.984 4.320 0.001 0.000 0.308 309 A C -0.139 177.595 177.584 0.251 0.000 1.254 309 A CA -0.666 51.497 52.037 0.211 0.000 0.874 309 A CB 0.386 19.510 19.000 0.207 0.000 1.153 309 A HN 0.673 nan 8.150 nan 0.000 0.527 310 Q N 1.329 121.256 119.800 0.211 0.000 2.365 310 Q HA 0.428 4.768 4.340 0.001 0.000 0.269 310 Q C -1.180 174.922 176.000 0.171 0.000 1.061 310 Q CA -0.568 55.367 55.803 0.219 0.000 0.816 310 Q CB 2.176 30.974 28.738 0.100 0.000 1.325 310 Q HN 0.756 nan 8.270 nan 0.000 0.446 311 N N 1.561 120.381 118.700 0.200 0.000 2.732 311 N HA 0.105 4.845 4.740 0.001 0.000 0.230 311 N C -2.069 173.439 175.510 -0.003 0.000 1.487 311 N CA -0.207 52.851 53.050 0.013 0.000 0.765 311 N CB 0.182 38.593 38.487 -0.127 0.000 1.384 311 N HN 0.734 nan 8.380 nan 0.000 0.530 312 H N -2.591 116.271 119.070 -0.348 0.000 3.038 312 H HA 0.618 5.175 4.556 0.001 0.000 0.362 312 H C 0.432 175.558 175.328 -0.337 0.000 1.167 312 H CA -1.048 54.852 56.048 -0.247 0.000 1.197 312 H CB 1.320 30.969 29.762 -0.189 0.000 1.840 312 H HN 0.027 nan 8.280 nan 0.000 0.540 313 G N 1.170 109.904 108.800 -0.110 0.000 2.850 313 G HA2 0.186 4.147 3.960 0.001 0.000 0.211 313 G HA3 0.186 4.147 3.960 0.001 0.000 0.211 313 G C -0.563 174.095 174.900 -0.403 0.000 1.124 313 G CA -0.049 44.898 45.100 -0.255 0.000 0.769 313 G HN 0.360 nan 8.290 nan 0.000 0.535 314 F N 0.278 120.203 119.950 -0.042 0.000 2.556 314 F HA 0.781 5.308 4.527 0.001 0.000 0.327 314 F C 0.339 176.123 175.800 -0.026 0.000 1.059 314 F CA -0.945 57.024 58.000 -0.050 0.000 0.953 314 F CB 2.384 41.345 39.000 -0.065 0.000 1.227 314 F HN 0.094 nan 8.300 nan 0.000 0.478 315 A N 0.634 123.531 122.820 0.128 0.000 2.566 315 A HA 0.777 5.097 4.320 0.001 0.000 0.292 315 A C -1.685 175.900 177.584 0.002 0.000 1.112 315 A CA -0.778 51.279 52.037 0.033 0.000 0.707 315 A CB 1.296 20.287 19.000 -0.016 0.000 1.302 315 A HN 0.456 nan 8.150 nan 0.000 0.409 316 V N 2.139 122.039 119.914 -0.022 0.000 2.432 316 V HA 0.171 4.292 4.120 0.001 0.000 0.271 316 V C -0.021 176.054 176.094 -0.031 0.000 1.046 316 V CA -0.242 62.017 62.300 -0.067 0.000 0.945 316 V CB 1.110 32.845 31.823 -0.146 0.000 0.992 316 V HN 0.858 nan 8.190 nan 0.000 0.471 317 D N 3.808 124.186 120.400 -0.036 0.000 2.382 317 D HA -0.020 4.621 4.640 0.001 0.000 0.259 317 D C 1.134 177.424 176.300 -0.018 0.000 1.224 317 D CA 0.286 54.273 54.000 -0.022 0.000 0.894 317 D CB 1.069 41.855 40.800 -0.023 0.000 1.127 317 D HN 0.779 nan 8.370 nan 0.000 0.487 318 E N 3.144 123.343 120.200 -0.002 0.000 2.208 318 E HA -0.139 4.212 4.350 0.001 0.000 0.193 318 E C 1.190 177.791 176.600 0.002 0.000 0.988 318 E CA 0.617 57.021 56.400 0.007 0.000 0.828 318 E CB 0.092 29.805 29.700 0.022 0.000 0.763 318 E HN 0.478 nan 8.360 nan 0.000 0.478 319 A N 0.615 123.434 122.820 -0.001 0.000 2.252 319 A HA -0.014 4.306 4.320 0.001 0.000 0.207 319 A C 1.693 179.272 177.584 -0.009 0.000 1.194 319 A CA 1.142 53.178 52.037 -0.003 0.000 0.809 319 A CB -0.366 18.633 19.000 -0.001 0.000 0.814 319 A HN 0.372 nan 8.150 nan 0.000 0.482 320 T N -4.090 110.454 114.554 -0.016 0.000 3.111 320 T HA 0.371 4.721 4.350 0.001 0.000 0.284 320 T C 0.026 174.709 174.700 -0.027 0.000 0.983 320 T CA -0.392 61.694 62.100 -0.023 0.000 0.900 320 T CB -0.389 68.460 68.868 -0.031 0.000 1.132 320 T HN -0.001 nan 8.240 nan 0.000 0.531 321 L N 4.433 125.643 121.223 -0.022 0.000 2.462 321 L HA 0.383 4.724 4.340 0.001 0.000 0.272 321 L C -1.984 174.877 176.870 -0.015 0.000 1.166 321 L CA -1.618 53.209 54.840 -0.022 0.000 0.880 321 L CB 0.185 42.239 42.059 -0.008 0.000 1.142 321 L HN 0.097 nan 8.230 nan 0.000 0.473 322 P HA 0.061 nan 4.420 nan 0.000 0.269 322 P C 0.002 177.301 177.300 -0.002 0.000 1.215 322 P CA -0.218 62.874 63.100 -0.014 0.000 0.780 322 P CB 0.633 32.321 31.700 -0.019 0.000 0.898 323 A N 2.758 125.578 122.820 0.000 0.000 2.125 323 A HA -0.204 4.117 4.320 0.001 0.000 0.219 323 A C 1.575 179.167 177.584 0.014 0.000 1.156 323 A CA 1.691 53.731 52.037 0.006 0.000 0.671 323 A CB -1.476 17.525 19.000 0.003 0.000 0.794 323 A HN 0.810 nan 8.150 nan 0.000 0.459 324 N N -1.330 117.379 118.700 0.015 0.000 2.461 324 N HA 0.178 4.919 4.740 0.001 0.000 0.188 324 N C 0.003 175.541 175.510 0.045 0.000 1.134 324 N CA 0.010 53.076 53.050 0.028 0.000 0.878 324 N CB 0.008 38.509 38.487 0.023 0.000 0.972 324 N HN 0.360 nan 8.380 nan 0.000 0.456 325 L N 2.085 123.330 121.223 0.037 0.000 2.318 325 L HA 0.358 4.699 4.340 0.001 0.000 0.277 325 L C -0.295 176.612 176.870 0.061 0.000 1.008 325 L CA -0.946 53.926 54.840 0.054 0.000 0.846 325 L CB 1.243 43.315 42.059 0.021 0.000 1.220 325 L HN 0.319 nan 8.230 nan 0.000 0.423 326 R N 3.542 124.098 120.500 0.093 0.000 2.428 326 R HA 0.538 4.878 4.340 0.001 0.000 0.294 326 R C -1.111 175.253 176.300 0.106 0.000 1.000 326 R CA -0.631 55.515 56.100 0.078 0.000 0.960 326 R CB 1.553 31.883 30.300 0.050 0.000 1.076 326 R HN 0.269 nan 8.270 nan 0.000 0.475 327 V N 3.749 123.709 119.914 0.078 0.000 2.572 327 V HA 0.040 4.160 4.120 0.001 0.000 0.291 327 V C 1.254 177.400 176.094 0.087 0.000 1.039 327 V CA 0.412 62.769 62.300 0.094 0.000 1.055 327 V CB 1.096 32.958 31.823 0.066 0.000 0.969 327 V HN 1.102 nan 8.190 nan 0.000 0.482 328 T N 0.423 115.062 114.554 0.142 0.000 2.971 328 T HA 0.279 4.629 4.350 0.001 0.000 0.252 328 T C 0.276 174.830 174.700 -0.244 0.000 1.022 328 T CA 0.105 62.217 62.100 0.021 0.000 0.980 328 T CB 0.107 69.082 68.868 0.178 0.000 1.044 328 T HN 0.695 nan 8.240 nan 0.000 0.501 329 H N -0.223 118.931 119.070 0.141 0.000 3.079 329 H HA 0.721 5.277 4.556 0.001 0.000 0.356 329 H C -1.232 174.148 175.328 0.087 0.000 1.221 329 H CA -0.810 55.324 56.048 0.143 0.000 1.185 329 H CB 1.837 31.759 29.762 0.267 0.000 1.882 329 H HN 0.030 nan 8.280 nan 0.000 0.543 330 K N 0.483 121.005 120.400 0.203 0.000 2.482 330 K HA 0.499 4.820 4.320 0.001 0.000 0.257 330 K C -0.721 175.962 176.600 0.137 0.000 0.969 330 K CA -0.987 55.380 56.287 0.133 0.000 0.842 330 K CB 2.721 35.282 32.500 0.101 0.000 1.359 330 K HN 0.458 nan 8.250 nan 0.000 0.441 331 S N 1.501 117.289 115.700 0.147 0.000 2.528 331 S HA 0.115 4.586 4.470 0.001 0.000 0.277 331 S C 0.645 175.348 174.600 0.171 0.000 1.297 331 S CA -0.471 57.861 58.200 0.219 0.000 1.052 331 S CB 0.348 63.796 63.200 0.414 0.000 0.917 331 S HN 0.487 nan 8.310 nan 0.000 0.492 332 L N 5.372 126.650 121.223 0.090 0.000 2.509 332 L HA 0.309 4.649 4.340 0.001 0.000 0.222 332 L C 1.288 178.230 176.870 0.121 0.000 1.123 332 L CA 0.882 55.757 54.840 0.057 0.000 0.856 332 L CB -1.001 41.051 42.059 -0.011 0.000 0.985 332 L HN 0.695 nan 8.230 nan 0.000 0.456 333 F N 0.606 120.530 119.950 -0.045 0.000 2.094 333 F HA -0.073 4.454 4.527 0.001 0.000 0.291 333 F C 1.963 177.764 175.800 0.001 0.000 1.109 333 F CA 1.426 59.340 58.000 -0.143 0.000 1.221 333 F CB -0.472 38.222 39.000 -0.511 0.000 1.014 333 F HN 0.333 nan 8.300 nan 0.000 0.473 334 D N -2.983 117.606 120.400 0.316 0.000 2.500 334 D HA 0.241 4.881 4.640 0.001 0.000 0.217 334 D C 1.544 177.949 176.300 0.176 0.000 1.159 334 D CA 0.776 54.912 54.000 0.226 0.000 0.828 334 D CB 0.080 41.019 40.800 0.232 0.000 1.039 334 D HN 0.319 nan 8.370 nan 0.000 0.512 335 G N 0.582 109.490 108.800 0.180 0.000 2.157 335 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 335 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 335 G C 0.522 175.492 174.900 0.117 0.000 0.979 335 G CA 0.530 45.706 45.100 0.127 0.000 0.650 335 G HN 0.803 nan 8.290 nan 0.000 0.529 336 T N -1.141 113.504 114.554 0.153 0.000 2.860 336 T HA 0.596 4.946 4.350 0.001 0.000 0.299 336 T C 0.620 175.368 174.700 0.080 0.000 1.045 336 T CA -0.289 61.876 62.100 0.108 0.000 1.071 336 T CB 2.130 71.057 68.868 0.098 0.000 0.985 336 T HN 1.063 nan 8.240 nan 0.000 0.537 337 L N 2.057 123.306 121.223 0.044 0.000 2.455 337 L HA 0.217 4.558 4.340 0.001 0.000 0.272 337 L C 1.020 177.866 176.870 -0.040 0.000 1.174 337 L CA 0.642 55.506 54.840 0.040 0.000 0.869 337 L CB 0.281 42.376 42.059 0.060 0.000 1.130 337 L HN 0.723 nan 8.230 nan 0.000 0.474 338 Q N 3.557 123.320 119.800 -0.061 0.000 2.210 338 Q HA 0.402 4.742 4.340 0.001 0.000 0.252 338 Q C 0.103 175.880 176.000 -0.373 0.000 0.811 338 Q CA 0.549 56.158 55.803 -0.323 0.000 0.953 338 Q CB 1.503 30.095 28.738 -0.243 0.000 1.136 338 Q HN 0.837 nan 8.270 nan 0.000 0.491 339 G N 1.284 110.130 108.800 0.078 0.000 2.703 339 G HA2 0.630 4.591 3.960 0.001 0.000 0.294 339 G HA3 0.630 4.591 3.960 0.001 0.000 0.294 339 G C -1.219 173.906 174.900 0.375 0.000 1.451 339 G CA -0.542 44.748 45.100 0.316 0.000 0.869 339 G HN 0.088 nan 8.290 nan 0.000 0.516 340 I N -1.414 119.391 120.570 0.392 0.000 2.913 340 I HA 0.715 4.886 4.170 0.001 0.000 0.302 340 I C -1.979 174.351 176.117 0.356 0.000 1.246 340 I CA -1.114 60.367 61.300 0.301 0.000 1.010 340 I CB 2.927 41.033 38.000 0.177 0.000 1.259 340 I HN 0.573 nan 8.210 nan 0.000 0.434 341 H N 3.654 122.854 119.070 0.217 0.000 2.771 341 H HA 0.503 5.060 4.556 0.001 0.000 0.361 341 H C -1.124 174.286 175.328 0.137 0.000 1.108 341 H CA -0.733 55.452 56.048 0.228 0.000 1.201 341 H CB 2.458 32.337 29.762 0.195 0.000 1.681 341 H HN 0.554 nan 8.280 nan 0.000 0.534 342 R N 2.157 122.904 120.500 0.412 0.000 2.370 342 R HA 0.037 4.377 4.340 0.001 0.000 0.309 342 R C 1.192 177.668 176.300 0.293 0.000 1.059 342 R CA 0.316 56.573 56.100 0.261 0.000 0.981 342 R CB 0.331 30.734 30.300 0.173 0.000 0.972 342 R HN 0.822 nan 8.270 nan 0.000 0.437 343 T N -1.825 112.816 114.554 0.145 0.000 3.007 343 T HA -0.123 4.227 4.350 0.001 0.000 0.270 343 T C 0.834 175.568 174.700 0.056 0.000 1.107 343 T CA 1.265 63.404 62.100 0.065 0.000 1.118 343 T CB 0.052 68.942 68.868 0.037 0.000 0.889 343 T HN 0.586 nan 8.240 nan 0.000 0.506 344 D N -0.674 119.773 120.400 0.080 0.000 2.469 344 D HA 0.179 4.819 4.640 0.001 0.000 0.213 344 D C 0.404 176.754 176.300 0.083 0.000 1.135 344 D CA -0.261 53.778 54.000 0.064 0.000 0.834 344 D CB 0.378 41.206 40.800 0.047 0.000 1.009 344 D HN 0.201 nan 8.370 nan 0.000 0.507 345 K N 0.647 121.121 120.400 0.123 0.000 2.512 345 K HA 0.353 4.674 4.320 0.001 0.000 0.263 345 K C -2.797 173.910 176.600 0.179 0.000 0.966 345 K CA -1.684 54.676 56.287 0.121 0.000 0.851 345 K CB 2.480 35.034 32.500 0.090 0.000 1.395 345 K HN -0.256 nan 8.250 nan 0.000 0.440 346 P HA 0.167 nan 4.420 nan 0.000 0.225 346 P C -1.164 176.212 177.300 0.127 0.000 1.768 346 P CA -0.053 63.132 63.100 0.141 0.000 0.943 346 P CB -0.156 31.578 31.700 0.057 0.000 1.936 347 A N 1.835 124.721 122.820 0.110 0.000 2.398 347 A HA 0.794 5.114 4.320 0.001 0.000 0.301 347 A C -0.927 176.672 177.584 0.024 0.000 1.041 347 A CA -0.673 51.423 52.037 0.097 0.000 0.711 347 A CB 1.263 20.300 19.000 0.062 0.000 1.240 347 A HN 0.290 nan 8.150 nan 0.000 0.420 348 F N 0.616 120.447 119.950 -0.199 0.000 2.662 348 F HA 0.871 5.399 4.527 0.001 0.000 0.312 348 F C -0.360 175.520 175.800 0.133 0.000 1.113 348 F CA -0.382 57.528 58.000 -0.152 0.000 0.951 348 F CB 1.677 40.441 39.000 -0.394 0.000 1.344 348 F HN 0.837 nan 8.300 nan 0.000 0.462 349 S N 1.327 117.032 115.700 0.009 0.000 2.570 349 S HA 0.761 5.232 4.470 0.001 0.000 0.270 349 S C -2.043 172.650 174.600 0.155 0.000 1.149 349 S CA -0.652 57.515 58.200 -0.055 0.000 0.837 349 S CB 2.170 65.330 63.200 -0.066 0.000 1.124 349 S HN 0.957 nan 8.310 nan 0.000 0.465 350 F N 1.637 121.422 119.950 -0.275 0.000 2.507 350 F HA 0.575 5.102 4.527 0.001 0.000 0.325 350 F C 1.073 176.445 175.800 -0.714 0.000 1.116 350 F CA -0.880 56.859 58.000 -0.435 0.000 0.930 350 F CB 2.502 41.319 39.000 -0.305 0.000 1.146 350 F HN 0.804 nan 8.300 nan 0.000 0.447 351 Q N 3.446 122.322 119.800 -1.541 0.000 2.167 351 Q HA 0.179 4.519 4.340 0.001 0.000 0.202 351 Q C 0.969 176.313 176.000 -1.093 0.000 0.970 351 Q CA 1.350 56.339 55.803 -1.358 0.000 0.855 351 Q CB -0.323 27.630 28.738 -1.309 0.000 0.911 351 Q HN 0.843 nan 8.270 nan 0.000 0.438 352 G N -1.048 106.966 108.800 -1.311 0.000 2.535 352 G HA2 0.150 4.111 3.960 0.001 0.000 0.282 352 G HA3 0.150 4.111 3.960 0.001 0.000 0.282 352 G C -0.887 173.785 174.900 -0.379 0.000 1.350 352 G CA -0.517 44.222 45.100 -0.601 0.000 1.039 352 G HN 0.411 nan 8.290 nan 0.000 0.509 353 H N 0.603 119.765 119.070 0.153 0.000 2.683 353 H HA 0.203 4.760 4.556 0.001 0.000 0.270 353 H C -1.608 173.846 175.328 0.209 0.000 1.201 353 H CA -1.348 54.793 56.048 0.156 0.000 1.277 353 H CB 1.823 31.651 29.762 0.110 0.000 1.400 353 H HN 0.212 nan 8.280 nan 0.000 0.504 354 P HA -0.189 nan 4.420 nan 0.000 0.219 354 P C 1.582 179.119 177.300 0.395 0.000 1.146 354 P CA 1.067 64.282 63.100 0.192 0.000 0.808 354 P CB 0.416 32.070 31.700 -0.077 0.000 0.779 355 E N 0.042 120.510 120.200 0.447 0.000 2.427 355 E HA -0.017 4.333 4.350 0.001 0.000 0.196 355 E C 1.092 177.815 176.600 0.205 0.000 1.028 355 E CA 0.884 57.490 56.400 0.345 0.000 0.864 355 E CB -0.890 28.996 29.700 0.310 0.000 0.813 355 E HN 0.080 nan 8.360 nan 0.000 0.514 356 A N 1.145 124.114 122.820 0.248 0.000 5.395 356 A HA -0.359 3.961 4.320 0.001 0.000 0.324 356 A C 0.886 178.551 177.584 0.134 0.000 1.813 356 A CA 2.623 54.785 52.037 0.209 0.000 0.714 356 A CB -1.927 17.220 19.000 0.245 0.000 1.374 356 A HN 1.098 nan 8.150 nan 0.000 0.390 357 S N -0.705 115.064 115.700 0.116 0.000 3.530 357 S HA -0.038 4.433 4.470 0.001 0.000 0.472 357 S C -1.804 172.812 174.600 0.026 0.000 0.818 357 S CA 0.942 59.174 58.200 0.054 0.000 1.367 357 S CB -0.918 62.306 63.200 0.040 0.000 0.912 357 S HN 1.208 nan 8.310 nan 0.000 0.672 358 P HA 0.812 nan 4.420 nan 0.000 0.285 358 P C 0.493 177.841 177.300 0.081 0.000 1.280 358 P CA 0.530 63.650 63.100 0.033 0.000 0.862 358 P CB 1.546 33.245 31.700 -0.001 0.000 1.153 359 G N 0.193 109.048 108.800 0.092 0.000 2.353 359 G HA2 0.108 4.069 3.960 0.001 0.000 0.424 359 G HA3 0.108 4.069 3.960 0.001 0.000 0.424 359 G C -3.341 171.644 174.900 0.141 0.000 1.320 359 G CA -0.942 44.225 45.100 0.112 0.000 0.995 359 G HN 0.392 nan 8.290 nan 0.000 0.580 360 P HA 0.313 nan 4.420 nan 0.000 0.268 360 P C 0.306 177.760 177.300 0.257 0.000 1.205 360 P CA -0.014 63.148 63.100 0.103 0.000 0.771 360 P CB 0.177 31.929 31.700 0.086 0.000 0.858 361 H N 0.155 119.275 119.070 0.083 0.000 2.547 361 H HA -0.034 4.523 4.556 0.001 0.000 0.266 361 H C 0.631 176.008 175.328 0.081 0.000 0.988 361 H CA -0.120 55.982 56.048 0.090 0.000 1.147 361 H CB 0.147 29.957 29.762 0.081 0.000 1.365 361 H HN 0.443 nan 8.280 nan 0.000 0.589 362 D N 1.346 121.854 120.400 0.180 0.000 2.228 362 D HA -0.153 4.488 4.640 0.001 0.000 0.203 362 D C 1.929 178.275 176.300 0.076 0.000 0.988 362 D CA 1.129 55.197 54.000 0.114 0.000 0.864 362 D CB -0.006 40.846 40.800 0.087 0.000 0.928 362 D HN 0.459 nan 8.370 nan 0.000 0.469 363 A N -0.037 122.825 122.820 0.070 0.000 2.308 363 A HA 0.470 4.790 4.320 0.001 0.000 0.217 363 A C 2.085 179.655 177.584 -0.023 0.000 1.216 363 A CA 0.704 52.704 52.037 -0.062 0.000 0.864 363 A CB 0.003 18.913 19.000 -0.148 0.000 0.902 363 A HN 0.142 nan 8.150 nan 0.000 0.499 364 A N 1.461 124.355 122.820 0.123 0.000 2.024 364 A HA -0.045 4.275 4.320 0.001 0.000 0.220 364 A C -0.147 177.596 177.584 0.266 0.000 1.164 364 A CA 1.726 53.926 52.037 0.272 0.000 0.643 364 A CB -1.346 17.762 19.000 0.179 0.000 0.806 364 A HN 0.429 nan 8.150 nan 0.000 0.451 365 P HA -0.092 nan 4.420 nan 0.000 0.226 365 P C 1.180 178.530 177.300 0.083 0.000 1.146 365 P CA 0.535 63.697 63.100 0.104 0.000 0.773 365 P CB -0.149 31.585 31.700 0.057 0.000 0.772 366 L N -2.406 118.811 121.223 -0.010 0.000 2.127 366 L HA -0.154 4.186 4.340 0.001 0.000 0.211 366 L C 2.140 178.926 176.870 -0.140 0.000 1.089 366 L CA 1.541 56.315 54.840 -0.110 0.000 0.757 366 L CB -0.857 41.002 42.059 -0.333 0.000 0.899 366 L HN -0.091 nan 8.230 nan 0.000 0.434 367 F N -0.196 119.754 119.950 -0.001 0.000 2.186 367 F HA -0.210 4.317 4.527 0.001 0.000 0.299 367 F C 2.307 178.146 175.800 0.064 0.000 1.090 367 F CA 1.256 59.270 58.000 0.023 0.000 1.307 367 F CB -0.482 38.566 39.000 0.080 0.000 1.019 367 F HN 0.153 nan 8.300 nan 0.000 0.489 368 D N -1.129 119.429 120.400 0.263 0.000 2.149 368 D HA -0.237 4.404 4.640 0.001 0.000 0.198 368 D C 2.012 178.386 176.300 0.123 0.000 0.990 368 D CA 1.580 55.678 54.000 0.164 0.000 0.839 368 D CB -0.645 40.228 40.800 0.122 0.000 0.948 368 D HN 0.325 nan 8.370 nan 0.000 0.460 369 H N 0.271 119.328 119.070 -0.022 0.000 2.353 369 H HA -0.145 4.411 4.556 0.001 0.000 0.300 369 H C 1.739 177.004 175.328 -0.105 0.000 1.090 369 H CA 1.058 57.013 56.048 -0.156 0.000 1.327 369 H CB -0.680 28.852 29.762 -0.383 0.000 1.383 369 H HN 0.062 nan 8.280 nan 0.000 0.508 370 F N 0.515 120.282 119.950 -0.305 0.000 2.269 370 F HA -0.086 4.441 4.527 0.001 0.000 0.301 370 F C 1.918 177.612 175.800 -0.177 0.000 1.082 370 F CA 0.682 58.539 58.000 -0.237 0.000 1.360 370 F CB -0.243 38.606 39.000 -0.251 0.000 1.041 370 F HN 0.167 nan 8.300 nan 0.000 0.512 371 I N -0.057 120.405 120.570 -0.179 0.000 2.333 371 I HA -0.189 3.982 4.170 0.001 0.000 0.246 371 I C 2.312 178.223 176.117 -0.344 0.000 1.106 371 I CA 0.940 62.043 61.300 -0.328 0.000 1.411 371 I CB -1.329 36.613 38.000 -0.097 0.000 1.082 371 I HN 0.192 nan 8.210 nan 0.000 0.420 372 E N 1.164 121.260 120.200 -0.174 0.000 2.045 372 E HA -0.261 4.089 4.350 0.001 0.000 0.212 372 E C 2.389 178.892 176.600 -0.161 0.000 1.039 372 E CA 1.738 58.077 56.400 -0.101 0.000 0.860 372 E CB -0.202 29.526 29.700 0.047 0.000 0.776 372 E HN 0.356 nan 8.360 nan 0.000 0.467 373 L N 0.573 121.664 121.223 -0.220 0.000 2.021 373 L HA -0.287 4.053 4.340 0.001 0.000 0.215 373 L C 2.620 179.370 176.870 -0.200 0.000 1.074 373 L CA 1.322 56.048 54.840 -0.190 0.000 0.760 373 L CB -0.617 41.293 42.059 -0.247 0.000 0.889 373 L HN 0.314 nan 8.230 nan 0.000 0.433 374 I N -0.407 119.926 120.570 -0.394 0.000 2.179 374 I HA -0.298 3.872 4.170 0.001 0.000 0.242 374 I C 2.503 178.431 176.117 -0.314 0.000 1.088 374 I CA 1.430 62.476 61.300 -0.425 0.000 1.357 374 I CB -0.331 37.197 38.000 -0.786 0.000 1.051 374 I HN 0.337 nan 8.210 nan 0.000 0.409 375 E N 0.437 120.418 120.200 -0.365 0.000 2.058 375 E HA -0.324 4.027 4.350 0.001 0.000 0.194 375 E C 2.153 178.706 176.600 -0.079 0.000 0.997 375 E CA 1.563 57.838 56.400 -0.208 0.000 0.801 375 E CB -0.190 29.432 29.700 -0.131 0.000 0.746 375 E HN 0.500 nan 8.360 nan 0.000 0.450 376 Q N 0.257 120.024 119.800 -0.055 0.000 2.096 376 Q HA -0.262 4.078 4.340 0.001 0.000 0.204 376 Q C 2.031 178.048 176.000 0.028 0.000 0.982 376 Q CA 1.679 57.479 55.803 -0.006 0.000 0.850 376 Q CB -0.354 28.389 28.738 0.009 0.000 0.901 376 Q HN 0.470 nan 8.270 nan 0.000 0.422 377 Y N 0.419 120.666 120.300 -0.088 0.000 2.352 377 Y HA -0.069 4.482 4.550 0.001 0.000 0.292 377 Y C 1.833 177.708 175.900 -0.043 0.000 1.136 377 Y CA 1.305 59.368 58.100 -0.062 0.000 1.227 377 Y CB 0.214 38.624 38.460 -0.083 0.000 0.991 377 Y HN 0.048 nan 8.280 nan 0.000 0.545 378 R N -0.096 120.316 120.500 -0.147 0.000 2.200 378 R HA -0.017 4.324 4.340 0.001 0.000 0.208 378 R C 2.138 178.350 176.300 -0.147 0.000 1.033 378 R CA 0.606 56.587 56.100 -0.199 0.000 1.000 378 R CB -0.009 30.270 30.300 -0.035 0.000 0.906 378 R HN 0.218 nan 8.270 nan 0.000 0.462 379 K N 0.232 120.576 120.400 -0.093 0.000 1.991 379 K HA -0.066 4.255 4.320 0.001 0.000 0.212 379 K C 0.570 177.115 176.600 -0.092 0.000 1.049 379 K CA 1.508 57.758 56.287 -0.062 0.000 0.932 379 K CB -0.042 32.440 32.500 -0.030 0.000 0.717 379 K HN 0.099 nan 8.250 nan 0.000 0.441 380 T N 0.000 114.482 114.554 -0.120 0.000 3.816 380 T HA 0.000 4.350 4.350 0.001 0.000 0.228 380 T CA 0.000 62.022 62.100 -0.130 0.000 1.349 380 T CB 0.000 68.818 68.868 -0.084 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658