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 2gn4_1_B DATA FIRST_RESID 7 DATA SEQUENCE MLDNQTILIT GGTGSFGKCF VRKVLDTTNA KKIIVYSRDE LKQSEMAMEF DATA SEQUENCE NDPRMRFFIG DVRDLERLNY ALEGVDICIH AAALKHVPIA EYNPLECIKT DATA SEQUENCE NIMGASNVIN ACLKNAISQV IALSTDKAAN PINLYGATKL CSDKLFVSAN DATA SEQUENCE NFKGSSQTQF SVVRYGNVVG SRGSVVPFFK KLVQNKASEI PITDIRMTRF DATA SEQUENCE WITLDEGVSF VLKSLKRMHG GEIFVPKIPS MKMTDLAKAL APNTPTKIIG DATA SEQUENCE IRPGEKLHEV MIPKDESHLA LEFEDFFIIQ PTISFQTPKD YTLTKLHEKG DATA SEQUENCE QKVAPDFEYS SHNNNQWLEP DDLLKLL 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.276 176.300 -0.040 0.000 1.140 7 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 7 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 8 L N 0.998 122.197 121.223 -0.041 0.000 2.675 8 L HA 0.120 4.460 4.340 -0.000 0.000 0.239 8 L C 0.276 177.128 176.870 -0.028 0.000 1.151 8 L CA 0.057 54.877 54.840 -0.032 0.000 0.905 8 L CB -0.865 41.172 42.059 -0.036 0.000 1.057 8 L HN 0.589 nan 8.230 nan 0.000 0.435 9 D N 2.653 123.036 120.400 -0.028 0.000 2.479 9 D HA -0.176 4.464 4.640 -0.000 0.000 0.257 9 D C 0.969 177.257 176.300 -0.019 0.000 1.230 9 D CA 0.635 54.621 54.000 -0.023 0.000 0.912 9 D CB 0.140 40.927 40.800 -0.022 0.000 1.130 9 D HN 0.288 nan 8.370 nan 0.000 0.515 10 N N 2.927 121.617 118.700 -0.016 0.000 2.741 10 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 10 N C -0.816 174.686 175.510 -0.013 0.000 1.115 10 N CA 0.571 53.613 53.050 -0.013 0.000 0.724 10 N CB -0.256 38.225 38.487 -0.011 0.000 1.090 10 N HN 0.566 nan 8.380 nan 0.000 0.558 11 Q N 0.138 119.929 119.800 -0.014 0.000 2.205 11 Q HA 0.378 4.718 4.340 -0.000 0.000 0.249 11 Q C -0.211 175.785 176.000 -0.007 0.000 0.948 11 Q CA -0.008 55.787 55.803 -0.013 0.000 0.895 11 Q CB 1.465 30.194 28.738 -0.014 0.000 1.249 11 Q HN 0.134 nan 8.270 nan 0.000 0.458 12 T N 2.069 116.619 114.554 -0.007 0.000 2.770 12 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 12 T C 0.034 174.736 174.700 0.004 0.000 0.988 12 T CA -0.354 61.745 62.100 -0.001 0.000 0.957 12 T CB 0.308 69.173 68.868 -0.005 0.000 0.930 12 T HN 0.294 nan 8.240 nan 0.000 0.443 13 I N 3.709 124.293 120.570 0.022 0.000 2.474 13 I HA 0.553 4.723 4.170 -0.000 0.000 0.294 13 I C -0.687 175.456 176.117 0.043 0.000 1.005 13 I CA -1.002 60.325 61.300 0.045 0.000 1.113 13 I CB 2.087 40.154 38.000 0.111 0.000 1.289 13 I HN 0.351 nan 8.210 nan 0.000 0.436 14 L N 7.126 128.362 121.223 0.022 0.000 2.346 14 L HA 0.678 5.018 4.340 -0.000 0.000 0.276 14 L C -1.280 175.599 176.870 0.015 0.000 1.006 14 L CA -0.624 54.227 54.840 0.018 0.000 0.817 14 L CB 2.145 44.187 42.059 -0.029 0.000 1.272 14 L HN 0.636 nan 8.230 nan 0.000 0.421 15 I N 4.351 124.948 120.570 0.044 0.000 2.439 15 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 15 I C -0.043 176.132 176.117 0.096 0.000 1.021 15 I CA -0.225 61.090 61.300 0.025 0.000 1.091 15 I CB 1.824 39.831 38.000 0.012 0.000 1.242 15 I HN 0.778 nan 8.210 nan 0.000 0.439 16 T N 2.653 117.268 114.554 0.102 0.000 2.919 16 T HA 0.437 4.787 4.350 -0.000 0.000 0.302 16 T C 1.022 175.799 174.700 0.129 0.000 1.031 16 T CA 0.294 62.516 62.100 0.204 0.000 1.127 16 T CB 1.256 70.281 68.868 0.262 0.000 0.952 16 T HN 1.310 nan 8.240 nan 0.000 0.540 17 G N 1.657 110.557 108.800 0.165 0.000 2.221 17 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.265 17 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.265 17 G C 0.982 175.952 174.900 0.116 0.000 1.041 17 G CA 0.179 45.343 45.100 0.107 0.000 0.807 17 G HN 1.449 nan 8.290 nan 0.000 0.502 18 G N -0.346 108.532 108.800 0.129 0.000 2.498 18 G HA2 0.094 4.054 3.960 -0.000 0.000 0.219 18 G HA3 0.094 4.054 3.960 -0.000 0.000 0.219 18 G C 1.642 176.600 174.900 0.096 0.000 1.119 18 G CA 1.937 47.103 45.100 0.109 0.000 0.766 18 G HN 1.413 nan 8.290 nan 0.000 0.552 19 T N -1.903 112.719 114.554 0.114 0.000 3.129 19 T HA 0.397 4.747 4.350 -0.000 0.000 0.251 19 T C 1.385 176.148 174.700 0.104 0.000 1.117 19 T CA 0.304 62.468 62.100 0.107 0.000 1.034 19 T CB 0.555 69.486 68.868 0.106 0.000 0.968 19 T HN 0.226 nan 8.240 nan 0.000 0.526 20 G N 0.751 109.621 108.800 0.116 0.000 2.535 20 G HA2 0.390 4.350 3.960 -0.000 0.000 0.282 20 G HA3 0.390 4.350 3.960 -0.000 0.000 0.282 20 G C 0.919 175.906 174.900 0.144 0.000 1.350 20 G CA -0.211 44.963 45.100 0.124 0.000 1.039 20 G HN 0.197 nan 8.290 nan 0.000 0.509 21 S N -0.929 114.863 115.700 0.153 0.000 2.348 21 S HA -0.150 4.320 4.470 -0.000 0.000 0.221 21 S C 1.905 176.615 174.600 0.183 0.000 1.033 21 S CA 1.644 59.938 58.200 0.157 0.000 1.010 21 S CB -0.457 62.835 63.200 0.153 0.000 0.891 21 S HN 0.480 nan 8.310 nan 0.000 0.442 22 F N 2.375 122.388 119.950 0.105 0.000 2.102 22 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 22 F C 2.285 178.169 175.800 0.139 0.000 1.105 22 F CA 1.363 59.440 58.000 0.128 0.000 1.239 22 F CB -0.989 38.078 39.000 0.112 0.000 0.991 22 F HN 0.228 nan 8.300 nan 0.000 0.474 23 G N 0.621 109.604 108.800 0.305 0.000 2.514 23 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 23 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 23 G C 1.729 176.671 174.900 0.070 0.000 1.198 23 G CA 1.206 46.424 45.100 0.196 0.000 0.780 23 G HN 0.369 nan 8.290 nan 0.000 0.565 24 K N -0.544 119.890 120.400 0.058 0.000 2.097 24 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 24 K C 2.624 179.302 176.600 0.130 0.000 1.049 24 K CA 1.166 57.487 56.287 0.056 0.000 0.933 24 K CB -0.344 32.265 32.500 0.181 0.000 0.717 24 K HN 0.353 nan 8.250 nan 0.000 0.442 25 C N 0.140 119.470 119.300 0.050 0.000 2.457 25 C HA -0.055 4.405 4.460 -0.000 0.000 0.278 25 C C 2.354 177.296 174.990 -0.081 0.000 1.309 25 C CA -0.003 59.014 59.018 -0.001 0.000 1.735 25 C CB -0.822 26.885 27.740 -0.055 0.000 1.992 25 C HN 0.413 nan 8.230 nan 0.000 0.493 26 F N 1.600 121.343 119.950 -0.346 0.000 2.102 26 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 26 F C 2.257 177.976 175.800 -0.134 0.000 1.105 26 F CA 1.728 59.522 58.000 -0.343 0.000 1.239 26 F CB -0.446 38.273 39.000 -0.469 0.000 0.991 26 F HN 0.005 nan 8.300 nan 0.000 0.474 27 V N 0.698 120.635 119.914 0.038 0.000 2.287 27 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 27 V C 2.499 178.615 176.094 0.036 0.000 1.053 27 V CA 2.238 64.523 62.300 -0.026 0.000 1.027 27 V CB -0.785 30.919 31.823 -0.197 0.000 0.646 27 V HN 0.253 nan 8.190 nan 0.000 0.447 28 R N 1.073 121.689 120.500 0.194 0.000 2.073 28 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 28 R C 2.183 178.484 176.300 0.001 0.000 1.134 28 R CA 2.026 58.258 56.100 0.221 0.000 0.952 28 R CB -0.636 29.785 30.300 0.202 0.000 0.850 28 R HN 0.409 nan 8.270 nan 0.000 0.433 29 K N -0.461 119.872 120.400 -0.111 0.000 2.057 29 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 29 K C 1.801 178.260 176.600 -0.234 0.000 1.049 29 K CA 1.676 57.852 56.287 -0.186 0.000 0.931 29 K CB -0.387 31.957 32.500 -0.258 0.000 0.714 29 K HN 0.104 nan 8.250 nan 0.000 0.440 30 V N 0.848 120.558 119.914 -0.339 0.000 2.358 30 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 30 V C 2.257 178.269 176.094 -0.137 0.000 1.047 30 V CA 1.581 63.705 62.300 -0.295 0.000 1.035 30 V CB -0.366 31.237 31.823 -0.368 0.000 0.658 30 V HN 0.271 nan 8.190 nan 0.000 0.452 31 L N -0.173 121.005 121.223 -0.075 0.000 2.046 31 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 31 L C 2.203 179.057 176.870 -0.028 0.000 1.077 31 L CA 1.551 56.381 54.840 -0.018 0.000 0.747 31 L CB -0.548 41.543 42.059 0.054 0.000 0.896 31 L HN 0.355 nan 8.230 nan 0.000 0.432 32 D N -1.471 118.905 120.400 -0.040 0.000 2.249 32 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 32 D C 1.905 178.174 176.300 -0.052 0.000 0.962 32 D CA 1.570 55.545 54.000 -0.042 0.000 0.860 32 D CB 0.112 40.887 40.800 -0.041 0.000 0.955 32 D HN 0.360 nan 8.370 nan 0.000 0.505 33 T N -2.573 111.937 114.554 -0.073 0.000 3.040 33 T HA 0.182 4.532 4.350 -0.000 0.000 0.266 33 T C 0.691 175.348 174.700 -0.073 0.000 1.005 33 T CA -0.149 61.908 62.100 -0.071 0.000 0.906 33 T CB 0.223 69.041 68.868 -0.082 0.000 1.082 33 T HN 0.086 nan 8.240 nan 0.000 0.531 34 T N -1.005 113.505 114.554 -0.074 0.000 2.865 34 T HA 0.481 4.831 4.350 -0.000 0.000 0.294 34 T C -0.520 174.151 174.700 -0.048 0.000 1.119 34 T CA -0.931 61.130 62.100 -0.066 0.000 1.007 34 T CB 1.358 70.176 68.868 -0.084 0.000 1.225 34 T HN 0.029 nan 8.240 nan 0.000 0.515 35 N N 0.342 119.019 118.700 -0.039 0.000 2.320 35 N HA 0.450 5.190 4.740 -0.000 0.000 0.237 35 N C 0.344 175.839 175.510 -0.025 0.000 1.129 35 N CA -0.535 52.498 53.050 -0.028 0.000 0.854 35 N CB 0.369 38.842 38.487 -0.023 0.000 1.083 35 N HN 0.878 nan 8.380 nan 0.000 0.504 36 A N 1.111 123.913 122.820 -0.030 0.000 2.567 36 A HA -0.079 4.241 4.320 -0.000 0.000 0.240 36 A C 1.423 178.998 177.584 -0.014 0.000 1.053 36 A CA 0.324 52.348 52.037 -0.022 0.000 0.755 36 A CB 0.332 19.317 19.000 -0.025 0.000 0.978 36 A HN 0.373 nan 8.150 nan 0.000 0.507 37 K N 1.123 121.518 120.400 -0.010 0.000 2.167 37 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 37 K C 0.581 177.180 176.600 -0.003 0.000 1.052 37 K CA 1.394 57.678 56.287 -0.006 0.000 0.956 37 K CB -0.010 32.487 32.500 -0.005 0.000 0.735 37 K HN 0.671 nan 8.250 nan 0.000 0.451 38 K N 0.638 121.037 120.400 -0.003 0.000 2.543 38 K HA 0.300 4.620 4.320 -0.000 0.000 0.255 38 K C -1.713 174.884 176.600 -0.005 0.000 0.934 38 K CA -0.559 55.726 56.287 -0.004 0.000 0.810 38 K CB 1.433 33.936 32.500 0.004 0.000 1.315 38 K HN -0.018 nan 8.250 nan 0.000 0.433 39 I N 5.935 126.490 120.570 -0.025 0.000 2.411 39 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 39 I C -0.472 175.593 176.117 -0.086 0.000 1.012 39 I CA -0.813 60.468 61.300 -0.032 0.000 1.119 39 I CB 1.520 39.494 38.000 -0.043 0.000 1.261 39 I HN 0.446 nan 8.210 nan 0.000 0.448 40 I N 6.616 127.170 120.570 -0.027 0.000 2.336 40 I HA 0.347 4.516 4.170 -0.000 0.000 0.292 40 I C -0.243 175.872 176.117 -0.003 0.000 0.991 40 I CA -0.876 60.423 61.300 -0.000 0.000 1.227 40 I CB 1.854 39.944 38.000 0.149 0.000 1.366 40 I HN 0.189 nan 8.210 nan 0.000 0.466 41 V N 7.060 126.913 119.914 -0.102 0.000 2.394 41 V HA 0.212 4.332 4.120 -0.000 0.000 0.282 41 V C -0.897 175.328 176.094 0.219 0.000 1.031 41 V CA -0.537 61.760 62.300 -0.004 0.000 0.881 41 V CB 1.254 32.990 31.823 -0.146 0.000 0.982 41 V HN 0.506 nan 8.190 nan 0.000 0.451 42 Y N 5.406 125.775 120.300 0.115 0.000 2.338 42 Y HA 0.661 5.212 4.550 0.000 0.000 0.328 42 Y C 0.151 176.129 175.900 0.130 0.000 0.965 42 Y CA -0.096 58.093 58.100 0.149 0.000 1.208 42 Y CB 1.382 39.891 38.460 0.082 0.000 1.132 42 Y HN 0.776 nan 8.280 nan 0.000 0.469 43 S N 3.973 119.631 115.700 -0.071 0.000 2.643 43 S HA 0.502 4.972 4.470 -0.000 0.000 0.270 43 S C -0.119 174.424 174.600 -0.096 0.000 1.166 43 S CA -1.167 57.023 58.200 -0.016 0.000 0.815 43 S CB 1.916 65.165 63.200 0.081 0.000 1.139 43 S HN 0.720 nan 8.310 nan 0.000 0.472 44 R N 0.008 120.487 120.500 -0.034 0.000 2.100 44 R HA 0.198 4.537 4.340 -0.000 0.000 0.220 44 R C -0.288 176.005 176.300 -0.013 0.000 1.091 44 R CA 0.718 56.798 56.100 -0.033 0.000 0.986 44 R CB -0.342 29.956 30.300 -0.002 0.000 0.888 44 R HN 0.662 nan 8.270 nan 0.000 0.444 45 D N 1.771 122.174 120.400 0.005 0.000 2.339 45 D HA -0.040 4.600 4.640 -0.000 0.000 0.256 45 D C 0.864 177.162 176.300 -0.004 0.000 1.214 45 D CA -0.087 53.916 54.000 0.005 0.000 0.877 45 D CB 0.942 41.751 40.800 0.015 0.000 1.111 45 D HN 0.271 nan 8.370 nan 0.000 0.478 46 E N 4.364 124.556 120.200 -0.013 0.000 2.150 46 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 46 E C 1.740 178.316 176.600 -0.040 0.000 0.985 46 E CA 0.205 56.587 56.400 -0.029 0.000 0.814 46 E CB -0.057 29.628 29.700 -0.026 0.000 0.752 46 E HN 0.403 nan 8.360 nan 0.000 0.466 47 L N 1.591 122.800 121.223 -0.024 0.000 1.976 47 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 47 L C 2.117 178.972 176.870 -0.025 0.000 1.071 47 L CA 2.051 56.877 54.840 -0.022 0.000 0.746 47 L CB -0.543 41.512 42.059 -0.007 0.000 0.890 47 L HN 0.116 nan 8.230 nan 0.000 0.432 48 K N -0.620 119.775 120.400 -0.008 0.000 2.097 48 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 48 K C 2.021 178.603 176.600 -0.029 0.000 1.049 48 K CA 1.400 57.691 56.287 0.006 0.000 0.933 48 K CB -0.047 32.474 32.500 0.036 0.000 0.717 48 K HN 0.537 nan 8.250 nan 0.000 0.442 49 Q N 0.160 119.922 119.800 -0.063 0.000 2.119 49 Q HA -0.113 4.226 4.340 -0.000 0.000 0.201 49 Q C 2.303 178.067 176.000 -0.393 0.000 0.972 49 Q CA 1.674 57.358 55.803 -0.199 0.000 0.847 49 Q CB 0.005 28.676 28.738 -0.111 0.000 0.903 49 Q HN 0.365 nan 8.270 nan 0.000 0.433 50 S N 0.902 116.467 115.700 -0.225 0.000 2.368 50 S HA -0.171 4.298 4.470 -0.000 0.000 0.224 50 S C 1.694 176.195 174.600 -0.164 0.000 1.029 50 S CA 1.080 59.157 58.200 -0.205 0.000 0.988 50 S CB -0.267 62.866 63.200 -0.112 0.000 0.838 50 S HN 0.336 nan 8.310 nan 0.000 0.462 51 E N 0.847 120.989 120.200 -0.095 0.000 2.072 51 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 51 E C 2.103 178.708 176.600 0.009 0.000 0.985 51 E CA 1.243 57.625 56.400 -0.029 0.000 0.801 51 E CB -0.277 29.428 29.700 0.007 0.000 0.750 51 E HN 0.600 nan 8.360 nan 0.000 0.452 52 M N 0.665 120.259 119.600 -0.010 0.000 2.229 52 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 52 M C 2.203 178.591 176.300 0.146 0.000 1.063 52 M CA 1.332 56.717 55.300 0.141 0.000 1.114 52 M CB 0.045 32.725 32.600 0.133 0.000 1.387 52 M HN 0.110 nan 8.290 nan 0.000 0.420 53 A N 0.441 123.085 122.820 -0.294 0.000 1.969 53 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 53 A C 2.020 179.626 177.584 0.037 0.000 1.169 53 A CA 1.579 53.470 52.037 -0.243 0.000 0.635 53 A CB -0.572 18.093 19.000 -0.558 0.000 0.810 53 A HN 0.612 nan 8.150 nan 0.000 0.445 54 M N -0.264 119.339 119.600 0.005 0.000 2.156 54 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 54 M C 2.113 178.451 176.300 0.063 0.000 1.067 54 M CA 1.780 57.097 55.300 0.028 0.000 1.131 54 M CB -0.514 32.087 32.600 0.001 0.000 1.368 54 M HN 0.694 nan 8.290 nan 0.000 0.416 55 E N -0.130 120.136 120.200 0.111 0.000 2.285 55 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 55 E C 0.034 176.591 176.600 -0.071 0.000 0.997 55 E CA 0.757 57.176 56.400 0.032 0.000 0.845 55 E CB -0.058 29.677 29.700 0.059 0.000 0.782 55 E HN 0.398 nan 8.360 nan 0.000 0.491 56 F N 1.946 121.949 119.950 0.088 0.000 2.627 56 F HA 0.255 4.781 4.527 -0.000 0.000 0.329 56 F C 0.179 176.054 175.800 0.125 0.000 1.378 56 F CA -1.066 57.003 58.000 0.115 0.000 1.134 56 F CB 0.491 39.600 39.000 0.182 0.000 1.229 56 F HN -0.099 nan 8.300 nan 0.000 0.537 57 N N 2.580 121.389 118.700 0.181 0.000 2.819 57 N HA -0.045 4.695 4.740 -0.000 0.000 0.284 57 N C -1.075 174.506 175.510 0.119 0.000 1.196 57 N CA 0.542 53.674 53.050 0.137 0.000 1.114 57 N CB -0.086 38.443 38.487 0.069 0.000 1.437 57 N HN 0.321 nan 8.380 nan 0.000 0.518 58 D N 1.810 122.306 120.400 0.159 0.000 2.757 58 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 58 D C -1.979 174.379 176.300 0.098 0.000 1.168 58 D CA -1.781 52.287 54.000 0.113 0.000 0.870 58 D CB 2.388 43.265 40.800 0.129 0.000 1.411 58 D HN 0.091 nan 8.370 nan 0.000 0.525 59 P HA -0.063 nan 4.420 nan 0.000 0.223 59 P C 1.075 178.395 177.300 0.034 0.000 1.144 59 P CA 0.737 63.865 63.100 0.047 0.000 0.783 59 P CB 0.314 32.034 31.700 0.033 0.000 0.771 60 R N -1.864 118.655 120.500 0.033 0.000 2.235 60 R HA 0.092 4.431 4.340 -0.000 0.000 0.213 60 R C 0.801 177.095 176.300 -0.010 0.000 1.059 60 R CA 0.629 56.737 56.100 0.013 0.000 0.997 60 R CB -0.504 29.805 30.300 0.015 0.000 0.884 60 R HN 0.295 nan 8.270 nan 0.000 0.462 61 M N 0.938 120.535 119.600 -0.006 0.000 2.250 61 M HA 0.273 4.753 4.480 -0.000 0.000 0.344 61 M C 0.109 176.330 176.300 -0.132 0.000 1.150 61 M CA -0.191 55.043 55.300 -0.109 0.000 1.147 61 M CB 1.181 33.748 32.600 -0.054 0.000 1.498 61 M HN -0.111 nan 8.290 nan 0.000 0.461 62 R N 1.415 121.724 120.500 -0.318 0.000 2.548 62 R HA 0.580 4.920 4.340 -0.000 0.000 0.280 62 R C -2.141 173.913 176.300 -0.410 0.000 1.061 62 R CA -0.371 55.600 56.100 -0.215 0.000 0.915 62 R CB 1.548 31.790 30.300 -0.095 0.000 1.210 62 R HN 0.522 nan 8.270 nan 0.000 0.442 63 F N 4.124 124.023 119.950 -0.084 0.000 2.467 63 F HA 0.515 5.042 4.527 0.000 0.000 0.336 63 F C -0.675 175.046 175.800 -0.131 0.000 1.123 63 F CA -0.564 57.414 58.000 -0.037 0.000 0.964 63 F CB 1.469 40.448 39.000 -0.036 0.000 1.136 63 F HN 0.311 nan 8.300 nan 0.000 0.447 64 F N 4.142 124.189 119.950 0.162 0.000 2.449 64 F HA 0.463 4.990 4.527 0.000 0.000 0.342 64 F C -0.190 175.580 175.800 -0.050 0.000 1.127 64 F CA -0.924 57.132 58.000 0.093 0.000 0.975 64 F CB 1.178 40.273 39.000 0.158 0.000 1.146 64 F HN 0.152 nan 8.300 nan 0.000 0.444 65 I N 3.275 123.917 120.570 0.119 0.000 2.416 65 I HA 0.516 4.686 4.170 -0.000 0.000 0.288 65 I C 0.502 176.527 176.117 -0.154 0.000 1.051 65 I CA 0.148 61.434 61.300 -0.025 0.000 1.375 65 I CB 0.350 38.353 38.000 0.006 0.000 1.407 65 I HN 0.680 nan 8.210 nan 0.000 0.516 66 G N 5.619 114.169 108.800 -0.417 0.000 2.579 66 G HA2 0.236 4.196 3.960 -0.000 0.000 0.292 66 G HA3 0.236 4.196 3.960 -0.000 0.000 0.292 66 G C -2.024 172.628 174.900 -0.414 0.000 1.484 66 G CA -0.530 44.244 45.100 -0.542 0.000 0.813 66 G HN 0.453 nan 8.290 nan 0.000 0.515 67 D N 0.194 120.595 120.400 0.001 0.000 2.256 67 D HA 0.353 4.993 4.640 -0.000 0.000 0.246 67 D C 1.693 178.203 176.300 0.350 0.000 1.042 67 D CA -0.338 53.755 54.000 0.154 0.000 0.841 67 D CB 2.279 43.134 40.800 0.092 0.000 1.223 67 D HN 0.505 nan 8.370 nan 0.000 0.470 68 V N 2.314 122.430 119.914 0.337 0.000 3.305 68 V HA 0.030 4.150 4.120 -0.000 0.000 0.269 68 V C 1.662 177.830 176.094 0.124 0.000 1.157 68 V CA 0.823 63.268 62.300 0.241 0.000 1.157 68 V CB -0.622 31.345 31.823 0.240 0.000 0.772 68 V HN 0.421 nan 8.190 nan 0.000 0.498 69 R N 0.566 121.136 120.500 0.116 0.000 2.299 69 R HA 0.137 4.477 4.340 -0.000 0.000 0.197 69 R C 0.438 176.771 176.300 0.055 0.000 0.971 69 R CA 0.471 56.610 56.100 0.065 0.000 1.030 69 R CB -0.015 30.319 30.300 0.058 0.000 0.932 69 R HN 0.458 nan 8.270 nan 0.000 0.477 70 D N 0.972 121.424 120.400 0.087 0.000 2.485 70 D HA 0.009 4.649 4.640 -0.000 0.000 0.229 70 D C 0.717 177.054 176.300 0.062 0.000 1.101 70 D CA -0.275 53.772 54.000 0.078 0.000 0.906 70 D CB 1.200 42.066 40.800 0.110 0.000 1.019 70 D HN -0.078 nan 8.370 nan 0.000 0.516 71 L N 4.191 125.424 121.223 0.017 0.000 2.046 71 L HA -0.084 4.255 4.340 -0.000 0.000 0.208 71 L C 1.956 178.827 176.870 0.002 0.000 1.077 71 L CA 1.913 56.745 54.840 -0.013 0.000 0.747 71 L CB -0.407 41.631 42.059 -0.035 0.000 0.896 71 L HN 0.504 nan 8.230 nan 0.000 0.432 72 E N -0.768 119.443 120.200 0.019 0.000 2.085 72 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 72 E C 2.322 178.962 176.600 0.068 0.000 0.994 72 E CA 1.146 57.564 56.400 0.029 0.000 0.801 72 E CB -0.083 29.628 29.700 0.017 0.000 0.743 72 E HN 0.326 nan 8.360 nan 0.000 0.453 73 R N 0.628 121.188 120.500 0.099 0.000 2.075 73 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 73 R C 2.337 178.751 176.300 0.189 0.000 1.126 73 R CA 1.176 57.387 56.100 0.184 0.000 0.963 73 R CB -0.626 29.814 30.300 0.234 0.000 0.858 73 R HN 0.264 nan 8.270 nan 0.000 0.435 74 L N 0.028 121.289 121.223 0.063 0.000 2.056 74 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 74 L C 1.998 178.791 176.870 -0.128 0.000 1.078 74 L CA 1.842 56.580 54.840 -0.170 0.000 0.749 74 L CB -0.502 41.421 42.059 -0.228 0.000 0.901 74 L HN 0.370 nan 8.230 nan 0.000 0.433 75 N N -1.242 117.432 118.700 -0.043 0.000 2.094 75 N HA -0.288 4.452 4.740 -0.000 0.000 0.191 75 N C 1.838 177.353 175.510 0.009 0.000 1.023 75 N CA 1.438 54.473 53.050 -0.025 0.000 0.857 75 N CB -0.151 38.342 38.487 0.009 0.000 1.013 75 N HN 0.255 nan 8.380 nan 0.000 0.426 76 Y N 1.348 121.599 120.300 -0.081 0.000 2.184 76 Y HA -0.015 4.535 4.550 -0.000 0.000 0.290 76 Y C 2.289 178.072 175.900 -0.194 0.000 1.129 76 Y CA 1.289 59.343 58.100 -0.075 0.000 1.144 76 Y CB -0.518 37.936 38.460 -0.011 0.000 0.995 76 Y HN 0.008 nan 8.280 nan 0.000 0.513 77 A N -0.017 122.598 122.820 -0.342 0.000 1.972 77 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 77 A C 2.019 179.267 177.584 -0.559 0.000 1.169 77 A CA 1.584 53.110 52.037 -0.851 0.000 0.635 77 A CB -1.062 17.521 19.000 -0.695 0.000 0.810 77 A HN 0.521 nan 8.150 nan 0.000 0.446 78 L N 0.120 121.137 121.223 -0.343 0.000 2.627 78 L HA 0.053 4.393 4.340 -0.000 0.000 0.233 78 L C 0.890 177.655 176.870 -0.174 0.000 1.144 78 L CA -0.271 54.429 54.840 -0.234 0.000 0.892 78 L CB -0.073 41.871 42.059 -0.191 0.000 1.039 78 L HN 0.328 nan 8.230 nan 0.000 0.442 79 E N 1.170 121.249 120.200 -0.203 0.000 2.415 79 E HA 0.007 4.357 4.350 -0.000 0.000 0.263 79 E C 1.071 177.609 176.600 -0.104 0.000 0.995 79 E CA 0.885 57.200 56.400 -0.141 0.000 0.915 79 E CB 0.784 30.381 29.700 -0.171 0.000 0.951 79 E HN 0.349 nan 8.360 nan 0.000 0.449 80 G N 3.252 112.012 108.800 -0.067 0.000 2.155 80 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 80 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 80 G C 0.234 175.108 174.900 -0.043 0.000 0.983 80 G CA 0.401 45.474 45.100 -0.046 0.000 0.676 80 G HN 0.446 nan 8.290 nan 0.000 0.528 81 V N 0.717 120.596 119.914 -0.058 0.000 2.607 81 V HA 0.352 4.472 4.120 -0.000 0.000 0.289 81 V C 0.994 177.058 176.094 -0.050 0.000 1.053 81 V CA 0.133 62.402 62.300 -0.052 0.000 0.996 81 V CB 1.639 33.420 31.823 -0.071 0.000 0.995 81 V HN 0.263 nan 8.190 nan 0.000 0.476 82 D N 2.807 123.183 120.400 -0.040 0.000 2.323 82 D HA 0.254 4.894 4.640 -0.000 0.000 0.218 82 D C 0.267 176.535 176.300 -0.055 0.000 0.973 82 D CA 1.003 54.976 54.000 -0.044 0.000 0.890 82 D CB 1.012 41.792 40.800 -0.033 0.000 1.011 82 D HN 0.367 nan 8.370 nan 0.000 0.499 83 I N 0.651 121.198 120.570 -0.040 0.000 2.533 83 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 83 I C -0.871 175.225 176.117 -0.035 0.000 1.056 83 I CA -0.722 60.555 61.300 -0.040 0.000 1.057 83 I CB 3.087 41.084 38.000 -0.006 0.000 1.240 83 I HN -0.064 nan 8.210 nan 0.000 0.423 84 C N 7.899 127.165 119.300 -0.056 0.000 2.369 84 C HA 0.626 5.086 4.460 -0.000 0.000 0.322 84 C C -0.605 174.346 174.990 -0.066 0.000 1.258 84 C CA -0.421 58.567 59.018 -0.050 0.000 1.487 84 C CB 0.338 28.052 27.740 -0.043 0.000 2.165 84 C HN 0.560 nan 8.230 nan 0.000 0.483 85 I N 5.970 126.483 120.570 -0.095 0.000 2.355 85 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 85 I C -0.054 175.992 176.117 -0.119 0.000 0.999 85 I CA -0.076 61.111 61.300 -0.187 0.000 1.163 85 I CB 0.813 38.568 38.000 -0.409 0.000 1.316 85 I HN 0.767 nan 8.210 nan 0.000 0.454 86 H N 6.329 125.251 119.070 -0.247 0.000 2.741 86 H HA 0.583 5.139 4.556 -0.000 0.000 0.282 86 H C 0.272 175.454 175.328 -0.243 0.000 1.122 86 H CA -0.288 55.644 56.048 -0.194 0.000 1.293 86 H CB 1.050 30.709 29.762 -0.173 0.000 1.415 86 H HN 0.671 nan 8.280 nan 0.000 0.472 87 A N 3.988 126.544 122.820 -0.440 0.000 2.469 87 A HA 0.527 4.847 4.320 -0.000 0.000 0.245 87 A C 0.996 178.380 177.584 -0.334 0.000 1.221 87 A CA 0.266 52.039 52.037 -0.439 0.000 0.946 87 A CB 0.001 18.821 19.000 -0.301 0.000 1.049 87 A HN 0.729 nan 8.150 nan 0.000 0.529 88 A N 0.460 123.077 122.820 -0.338 0.000 2.477 88 A HA 0.648 4.968 4.320 -0.000 0.000 0.246 88 A C 0.398 177.903 177.584 -0.132 0.000 1.078 88 A CA 0.697 52.665 52.037 -0.116 0.000 0.770 88 A CB -0.158 18.888 19.000 0.077 0.000 1.011 88 A HN 1.878 nan 8.150 nan 0.000 0.494 89 A N 1.752 124.564 122.820 -0.014 0.000 2.549 89 A HA 0.577 4.897 4.320 -0.000 0.000 0.291 89 A C -1.377 176.248 177.584 0.069 0.000 1.034 89 A CA -0.615 51.448 52.037 0.044 0.000 0.655 89 A CB 0.347 19.377 19.000 0.050 0.000 1.299 89 A HN 0.865 nan 8.150 nan 0.000 0.427 90 L N 1.267 122.552 121.223 0.105 0.000 2.280 90 L HA 0.493 4.832 4.340 -0.000 0.000 0.287 90 L C 1.047 177.948 176.870 0.051 0.000 1.023 90 L CA -0.305 54.579 54.840 0.073 0.000 0.819 90 L CB 1.612 43.722 42.059 0.086 0.000 1.212 90 L HN 0.992 nan 8.230 nan 0.000 0.420 91 K N 1.043 121.371 120.400 -0.120 0.000 2.402 91 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 91 K C 0.625 176.836 176.600 -0.649 0.000 1.056 91 K CA -0.412 55.531 56.287 -0.573 0.000 1.069 91 K CB 0.401 32.695 32.500 -0.344 0.000 0.888 91 K HN 0.388 nan 8.250 nan 0.000 0.546 92 H N 2.322 121.186 119.070 -0.344 0.000 3.086 92 H HA 0.075 4.631 4.556 -0.000 0.000 0.265 92 H C 1.129 176.327 175.328 -0.217 0.000 1.092 92 H CA 0.007 55.913 56.048 -0.238 0.000 1.487 92 H CB 0.897 30.586 29.762 -0.121 0.000 1.514 92 H HN -0.067 nan 8.280 nan 0.000 0.497 93 V N 8.110 127.903 119.914 -0.201 0.000 2.252 93 V HA -0.225 3.894 4.120 -0.000 0.000 0.249 93 V C -0.674 175.490 176.094 0.117 0.000 1.056 93 V CA 2.049 64.323 62.300 -0.043 0.000 1.022 93 V CB -1.136 30.648 31.823 -0.066 0.000 0.641 93 V HN 0.616 nan 8.190 nan 0.000 0.445 94 P HA -0.119 nan 4.420 nan 0.000 0.215 94 P C 1.824 179.301 177.300 0.294 0.000 1.153 94 P CA 1.553 64.814 63.100 0.269 0.000 0.853 94 P CB -0.045 31.857 31.700 0.337 0.000 0.788 95 I N -0.932 119.794 120.570 0.260 0.000 2.394 95 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 95 I C 2.209 178.395 176.117 0.115 0.000 1.136 95 I CA 1.206 62.544 61.300 0.064 0.000 1.425 95 I CB -0.611 37.241 38.000 -0.247 0.000 1.079 95 I HN -0.082 nan 8.210 nan 0.000 0.425 96 A N 0.276 123.164 122.820 0.114 0.000 1.969 96 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 96 A C 2.187 179.807 177.584 0.060 0.000 1.169 96 A CA 1.207 53.301 52.037 0.094 0.000 0.635 96 A CB -0.294 18.783 19.000 0.129 0.000 0.810 96 A HN 0.302 nan 8.150 nan 0.000 0.445 97 E N -0.780 119.436 120.200 0.027 0.000 2.110 97 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 97 E C 1.558 178.049 176.600 -0.182 0.000 0.988 97 E CA 1.277 57.615 56.400 -0.104 0.000 0.804 97 E CB -0.383 29.197 29.700 -0.200 0.000 0.745 97 E HN 0.821 nan 8.360 nan 0.000 0.458 98 Y N 0.602 120.907 120.300 0.008 0.000 2.475 98 Y HA 0.069 4.619 4.550 -0.000 0.000 0.289 98 Y C 0.982 176.879 175.900 -0.005 0.000 1.121 98 Y CA 0.642 58.740 58.100 -0.004 0.000 1.257 98 Y CB 0.374 38.823 38.460 -0.018 0.000 1.026 98 Y HN -0.038 nan 8.280 nan 0.000 0.555 99 N N 0.932 119.707 118.700 0.125 0.000 2.696 99 N HA 0.126 4.866 4.740 -0.000 0.000 0.308 99 N C -2.314 173.228 175.510 0.053 0.000 1.915 99 N CA -0.817 52.279 53.050 0.076 0.000 0.906 99 N CB 0.784 39.308 38.487 0.061 0.000 1.284 99 N HN 0.165 nan 8.380 nan 0.000 0.488 100 P HA -0.170 nan 4.420 nan 0.000 0.215 100 P C 1.658 178.975 177.300 0.028 0.000 1.153 100 P CA 0.642 63.758 63.100 0.027 0.000 0.853 100 P CB 0.613 32.316 31.700 0.006 0.000 0.788 101 L N 0.182 121.420 121.223 0.024 0.000 2.141 101 L HA -0.089 4.250 4.340 -0.000 0.000 0.209 101 L C 2.380 179.266 176.870 0.027 0.000 1.094 101 L CA 1.889 56.741 54.840 0.020 0.000 0.763 101 L CB -1.260 40.808 42.059 0.016 0.000 0.908 101 L HN -0.185 nan 8.230 nan 0.000 0.437 102 E N -1.113 119.107 120.200 0.033 0.000 2.077 102 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 102 E C 2.362 178.992 176.600 0.049 0.000 0.989 102 E CA 1.471 57.894 56.400 0.038 0.000 0.800 102 E CB -0.969 28.753 29.700 0.036 0.000 0.746 102 E HN 0.618 nan 8.360 nan 0.000 0.452 103 C N 0.642 119.978 119.300 0.059 0.000 2.429 103 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 103 C C 2.776 177.807 174.990 0.068 0.000 1.262 103 C CA 0.269 59.336 59.018 0.082 0.000 1.733 103 C CB -1.114 26.690 27.740 0.106 0.000 2.010 103 C HN 0.326 nan 8.230 nan 0.000 0.483 104 I N 0.583 121.179 120.570 0.045 0.000 2.226 104 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 104 I C 2.619 178.751 176.117 0.026 0.000 1.100 104 I CA 1.659 62.975 61.300 0.027 0.000 1.374 104 I CB -0.391 37.617 38.000 0.013 0.000 1.057 104 I HN 0.363 nan 8.210 nan 0.000 0.413 105 K N 0.002 120.420 120.400 0.029 0.000 2.026 105 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 105 K C 2.127 178.753 176.600 0.044 0.000 1.048 105 K CA 1.990 58.293 56.287 0.028 0.000 0.929 105 K CB -0.328 32.189 32.500 0.028 0.000 0.713 105 K HN 0.276 nan 8.250 nan 0.000 0.439 106 T N 1.264 115.855 114.554 0.062 0.000 2.701 106 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 106 T C 1.568 176.334 174.700 0.111 0.000 1.040 106 T CA 1.538 63.691 62.100 0.088 0.000 1.147 106 T CB -0.257 68.666 68.868 0.092 0.000 0.865 106 T HN 0.178 nan 8.240 nan 0.000 0.426 107 N N 0.821 119.582 118.700 0.102 0.000 2.171 107 N HA 0.132 4.872 4.740 -0.000 0.000 0.184 107 N C 1.874 177.439 175.510 0.091 0.000 1.021 107 N CA 0.824 53.942 53.050 0.114 0.000 0.854 107 N CB -0.262 38.276 38.487 0.084 0.000 0.994 107 N HN 0.379 nan 8.380 nan 0.000 0.426 108 I N -0.012 120.581 120.570 0.038 0.000 2.364 108 I HA -0.054 4.116 4.170 -0.000 0.000 0.241 108 I C 1.671 177.768 176.117 -0.034 0.000 1.082 108 I CA 0.686 61.983 61.300 -0.005 0.000 1.401 108 I CB -0.148 37.839 38.000 -0.021 0.000 1.126 108 I HN -0.004 nan 8.210 nan 0.000 0.429 109 M N 0.971 120.558 119.600 -0.022 0.000 2.296 109 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 109 M C 2.320 178.593 176.300 -0.046 0.000 1.064 109 M CA 1.417 56.691 55.300 -0.043 0.000 1.109 109 M CB -1.896 30.690 32.600 -0.023 0.000 1.396 109 M HN 0.309 nan 8.290 nan 0.000 0.430 110 G N -0.018 108.786 108.800 0.007 0.000 2.418 110 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 110 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 110 G C 1.689 176.536 174.900 -0.089 0.000 1.158 110 G CA 1.160 46.276 45.100 0.028 0.000 0.771 110 G HN 0.534 nan 8.290 nan 0.000 0.545 111 A N 0.590 123.362 122.820 -0.079 0.000 1.902 111 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 111 A C 2.639 179.930 177.584 -0.488 0.000 1.181 111 A CA 2.320 54.197 52.037 -0.266 0.000 0.623 111 A CB -0.891 18.030 19.000 -0.132 0.000 0.818 111 A HN 0.425 nan 8.150 nan 0.000 0.443 112 S N 0.115 115.613 115.700 -0.336 0.000 2.370 112 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 112 S C 1.940 176.368 174.600 -0.287 0.000 1.033 112 S CA 1.717 59.719 58.200 -0.330 0.000 1.011 112 S CB -0.574 62.495 63.200 -0.217 0.000 0.852 112 S HN 0.657 nan 8.310 nan 0.000 0.457 113 N N 0.981 119.554 118.700 -0.212 0.000 2.142 113 N HA -0.031 4.709 4.740 -0.000 0.000 0.186 113 N C 1.812 177.204 175.510 -0.196 0.000 1.023 113 N CA 1.270 54.218 53.050 -0.169 0.000 0.852 113 N CB -0.867 37.557 38.487 -0.105 0.000 0.998 113 N HN 0.277 nan 8.380 nan 0.000 0.424 114 V N 1.924 121.695 119.914 -0.239 0.000 2.295 114 V HA -0.174 3.945 4.120 -0.000 0.000 0.246 114 V C 2.308 178.315 176.094 -0.145 0.000 1.049 114 V CA 1.189 63.363 62.300 -0.211 0.000 1.024 114 V CB -0.423 31.232 31.823 -0.279 0.000 0.648 114 V HN 0.197 nan 8.190 nan 0.000 0.447 115 I N 0.390 120.790 120.570 -0.283 0.000 2.163 115 I HA -0.289 3.880 4.170 -0.000 0.000 0.243 115 I C 2.571 178.562 176.117 -0.210 0.000 1.085 115 I CA 1.900 63.011 61.300 -0.315 0.000 1.347 115 I CB -0.570 36.981 38.000 -0.748 0.000 1.044 115 I HN 0.404 nan 8.210 nan 0.000 0.408 116 N N 1.243 119.792 118.700 -0.252 0.000 2.069 116 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 116 N C 1.864 177.282 175.510 -0.153 0.000 1.031 116 N CA 1.919 54.839 53.050 -0.218 0.000 0.852 116 N CB 0.006 38.378 38.487 -0.192 0.000 1.018 116 N HN 0.367 nan 8.380 nan 0.000 0.423 117 A N 0.276 123.019 122.820 -0.128 0.000 1.969 117 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 117 A C 2.815 180.352 177.584 -0.078 0.000 1.169 117 A CA 1.107 53.081 52.037 -0.105 0.000 0.635 117 A CB -0.884 18.038 19.000 -0.131 0.000 0.810 117 A HN 0.546 nan 8.150 nan 0.000 0.445 118 C N -0.784 118.495 119.300 -0.036 0.000 2.446 118 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 118 C C 2.629 177.623 174.990 0.007 0.000 1.275 118 C CA 0.915 59.936 59.018 0.005 0.000 1.727 118 C CB -1.403 26.408 27.740 0.117 0.000 2.010 118 C HN 0.628 nan 8.230 nan 0.000 0.486 119 L N 0.833 122.061 121.223 0.009 0.000 2.056 119 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 119 L C 2.688 179.534 176.870 -0.041 0.000 1.078 119 L CA 1.578 56.385 54.840 -0.055 0.000 0.749 119 L CB -0.751 41.074 42.059 -0.389 0.000 0.901 119 L HN 0.384 nan 8.230 nan 0.000 0.433 120 K N 0.301 120.658 120.400 -0.072 0.000 2.097 120 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 120 K C 1.402 177.994 176.600 -0.012 0.000 1.049 120 K CA 1.416 57.682 56.287 -0.036 0.000 0.933 120 K CB 0.036 32.507 32.500 -0.049 0.000 0.717 120 K HN 0.324 nan 8.250 nan 0.000 0.442 121 N N 0.301 118.984 118.700 -0.028 0.000 2.322 121 N HA 0.048 4.788 4.740 -0.000 0.000 0.194 121 N C -0.315 175.182 175.510 -0.022 0.000 1.126 121 N CA 0.767 53.798 53.050 -0.031 0.000 0.845 121 N CB 0.840 39.292 38.487 -0.058 0.000 0.976 121 N HN 0.290 nan 8.380 nan 0.000 0.475 122 A N 0.654 123.474 122.820 -0.001 0.000 2.687 122 A HA -0.222 4.098 4.320 -0.000 0.000 0.299 122 A C 0.245 177.809 177.584 -0.032 0.000 1.497 122 A CA 0.209 52.249 52.037 0.006 0.000 0.751 122 A CB -2.352 16.656 19.000 0.013 0.000 1.048 122 A HN 0.203 nan 8.150 nan 0.000 0.464 123 I N 0.395 120.929 120.570 -0.061 0.000 2.754 123 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 123 I C 1.726 177.766 176.117 -0.128 0.000 1.166 123 I CA 1.283 62.525 61.300 -0.096 0.000 1.417 123 I CB 1.169 39.098 38.000 -0.118 0.000 1.382 123 I HN 0.391 nan 8.210 nan 0.000 0.588 124 S N 3.453 119.084 115.700 -0.116 0.000 2.371 124 S HA 0.088 4.558 4.470 -0.000 0.000 0.221 124 S C 0.229 174.726 174.600 -0.171 0.000 1.036 124 S CA 0.605 58.734 58.200 -0.118 0.000 0.965 124 S CB 0.011 63.164 63.200 -0.079 0.000 0.845 124 S HN 0.663 nan 8.310 nan 0.000 0.475 125 Q N 0.247 119.944 119.800 -0.171 0.000 2.359 125 Q HA 0.667 5.007 4.340 -0.000 0.000 0.274 125 Q C -1.748 174.134 176.000 -0.196 0.000 1.074 125 Q CA -0.528 55.162 55.803 -0.189 0.000 0.810 125 Q CB 2.830 31.500 28.738 -0.114 0.000 1.342 125 Q HN 0.022 nan 8.270 nan 0.000 0.427 126 V N 2.905 122.685 119.914 -0.224 0.000 2.686 126 V HA 0.555 4.675 4.120 -0.000 0.000 0.306 126 V C -0.832 175.220 176.094 -0.070 0.000 1.065 126 V CA -0.544 61.679 62.300 -0.128 0.000 0.894 126 V CB 2.002 33.783 31.823 -0.069 0.000 1.004 126 V HN 0.677 nan 8.190 nan 0.000 0.424 127 I N 3.553 124.056 120.570 -0.111 0.000 2.466 127 I HA 0.756 4.926 4.170 -0.000 0.000 0.289 127 I C 0.111 176.049 176.117 -0.298 0.000 1.026 127 I CA -0.599 60.607 61.300 -0.158 0.000 1.078 127 I CB 2.041 39.968 38.000 -0.123 0.000 1.249 127 I HN 0.721 nan 8.210 nan 0.000 0.429 128 A N 7.473 130.009 122.820 -0.473 0.000 2.317 128 A HA 0.748 5.068 4.320 -0.000 0.000 0.327 128 A C -0.661 176.661 177.584 -0.437 0.000 1.178 128 A CA -0.551 51.116 52.037 -0.617 0.000 0.817 128 A CB 0.899 19.072 19.000 -1.378 0.000 1.189 128 A HN 0.696 nan 8.150 nan 0.000 0.489 129 L N 2.224 123.179 121.223 -0.446 0.000 2.319 129 L HA 0.389 4.729 4.340 -0.000 0.000 0.280 129 L C 0.851 177.498 176.870 -0.370 0.000 1.099 129 L CA -0.074 54.484 54.840 -0.469 0.000 0.828 129 L CB 1.341 43.038 42.059 -0.602 0.000 1.150 129 L HN 0.798 nan 8.230 nan 0.000 0.442 130 S N 1.950 117.434 115.700 -0.360 0.000 2.786 130 S HA 0.701 5.171 4.470 -0.000 0.000 0.307 130 S C -0.444 173.970 174.600 -0.309 0.000 1.121 130 S CA -0.359 57.677 58.200 -0.274 0.000 0.975 130 S CB 2.110 65.190 63.200 -0.199 0.000 1.220 130 S HN 0.672 nan 8.310 nan 0.000 0.550 131 T N -0.537 113.879 114.554 -0.231 0.000 2.868 131 T HA 0.363 4.713 4.350 -0.000 0.000 0.306 131 T C -0.339 174.278 174.700 -0.138 0.000 1.224 131 T CA -0.190 61.809 62.100 -0.168 0.000 1.012 131 T CB 1.144 69.976 68.868 -0.060 0.000 1.221 131 T HN 0.689 nan 8.240 nan 0.000 0.499 132 D N 1.628 121.967 120.400 -0.102 0.000 2.350 132 D HA -0.018 4.622 4.640 -0.000 0.000 0.216 132 D C 1.306 177.569 176.300 -0.062 0.000 0.968 132 D CA 0.813 54.755 54.000 -0.097 0.000 0.894 132 D CB -0.058 40.688 40.800 -0.090 0.000 0.909 132 D HN 0.583 nan 8.370 nan 0.000 0.520 133 K N -0.061 120.311 120.400 -0.047 0.000 2.439 133 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 133 K C 1.784 178.320 176.600 -0.106 0.000 1.041 133 K CA 0.733 56.999 56.287 -0.034 0.000 0.970 133 K CB 0.098 32.642 32.500 0.073 0.000 0.773 133 K HN 0.220 nan 8.250 nan 0.000 0.479 134 A N 1.035 123.765 122.820 -0.150 0.000 2.208 134 A HA 0.215 4.534 4.320 -0.000 0.000 0.209 134 A C 0.884 178.407 177.584 -0.101 0.000 1.161 134 A CA 0.168 52.111 52.037 -0.157 0.000 0.782 134 A CB 0.105 18.995 19.000 -0.182 0.000 0.816 134 A HN 0.201 nan 8.150 nan 0.000 0.477 135 A N 0.583 123.354 122.820 -0.081 0.000 2.276 135 A HA 0.486 4.806 4.320 -0.000 0.000 0.300 135 A C 0.246 177.803 177.584 -0.045 0.000 1.235 135 A CA -0.610 51.391 52.037 -0.060 0.000 0.867 135 A CB -0.188 18.776 19.000 -0.060 0.000 1.137 135 A HN 0.383 nan 8.150 nan 0.000 0.527 136 N N 0.912 119.589 118.700 -0.039 0.000 2.699 136 N HA -0.114 4.626 4.740 -0.000 0.000 0.256 136 N C -2.374 173.116 175.510 -0.033 0.000 0.993 136 N CA 1.173 54.204 53.050 -0.031 0.000 0.759 136 N CB -1.331 37.142 38.487 -0.024 0.000 0.906 136 N HN 0.623 nan 8.380 nan 0.000 0.541 137 P HA 0.047 nan 4.420 nan 0.000 0.269 137 P C 1.122 178.404 177.300 -0.030 0.000 1.215 137 P CA -0.002 63.074 63.100 -0.041 0.000 0.780 137 P CB 0.632 32.295 31.700 -0.062 0.000 0.898 138 I N -1.238 119.319 120.570 -0.022 0.000 4.433 138 I HA 0.191 4.361 4.170 -0.000 0.000 0.322 138 I C 0.171 176.280 176.117 -0.013 0.000 1.284 138 I CA -0.369 60.919 61.300 -0.019 0.000 1.269 138 I CB -0.186 37.803 38.000 -0.018 0.000 1.219 138 I HN 0.136 nan 8.210 nan 0.000 0.436 139 N N 1.479 120.180 118.700 0.001 0.000 2.489 139 N HA 0.267 5.007 4.740 -0.000 0.000 0.284 139 N C 0.533 176.058 175.510 0.025 0.000 1.158 139 N CA -0.807 52.254 53.050 0.019 0.000 0.965 139 N CB 1.629 40.148 38.487 0.053 0.000 1.195 139 N HN 0.148 nan 8.380 nan 0.000 0.506 140 L N 0.725 121.967 121.223 0.032 0.000 2.042 140 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 140 L C 1.973 178.881 176.870 0.064 0.000 1.076 140 L CA 1.645 56.504 54.840 0.032 0.000 0.749 140 L CB -0.819 41.259 42.059 0.031 0.000 0.893 140 L HN 0.758 nan 8.230 nan 0.000 0.432 141 Y N 0.449 120.741 120.300 -0.013 0.000 2.081 141 Y HA -0.221 4.329 4.550 -0.000 0.000 0.280 141 Y C 2.266 178.154 175.900 -0.020 0.000 1.163 141 Y CA 1.962 60.056 58.100 -0.010 0.000 1.135 141 Y CB -1.146 37.309 38.460 -0.008 0.000 0.970 141 Y HN 0.190 nan 8.280 nan 0.000 0.498 142 G N -0.274 108.402 108.800 -0.207 0.000 2.442 142 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.219 142 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.219 142 G C 1.804 176.570 174.900 -0.223 0.000 1.141 142 G CA 1.105 46.016 45.100 -0.315 0.000 0.763 142 G HN 0.691 nan 8.290 nan 0.000 0.554 143 A N 0.834 123.579 122.820 -0.125 0.000 1.930 143 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 143 A C 2.660 180.184 177.584 -0.099 0.000 1.175 143 A CA 2.615 54.598 52.037 -0.090 0.000 0.627 143 A CB -1.017 17.953 19.000 -0.050 0.000 0.815 143 A HN 0.531 nan 8.150 nan 0.000 0.443 144 T N -2.427 112.063 114.554 -0.107 0.000 2.821 144 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 144 T C 1.764 176.394 174.700 -0.116 0.000 1.046 144 T CA 1.337 63.388 62.100 -0.082 0.000 1.139 144 T CB -0.174 68.674 68.868 -0.034 0.000 0.871 144 T HN 0.282 nan 8.240 nan 0.000 0.454 145 K N 0.804 121.063 120.400 -0.234 0.000 2.155 145 K HA 0.175 4.495 4.320 -0.000 0.000 0.203 145 K C 2.182 178.701 176.600 -0.135 0.000 1.052 145 K CA 0.507 56.659 56.287 -0.225 0.000 0.948 145 K CB -0.761 31.486 32.500 -0.422 0.000 0.728 145 K HN 0.328 nan 8.250 nan 0.000 0.448 146 L N 1.107 122.250 121.223 -0.133 0.000 2.056 146 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 146 L C 2.096 178.934 176.870 -0.054 0.000 1.078 146 L CA 1.602 56.390 54.840 -0.087 0.000 0.749 146 L CB -0.712 41.298 42.059 -0.082 0.000 0.901 146 L HN 0.079 nan 8.230 nan 0.000 0.433 147 C N -1.412 117.855 119.300 -0.055 0.000 2.429 147 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 147 C C 3.188 178.160 174.990 -0.029 0.000 1.262 147 C CA 1.130 60.121 59.018 -0.044 0.000 1.733 147 C CB -1.002 26.709 27.740 -0.047 0.000 2.010 147 C HN 0.737 nan 8.230 nan 0.000 0.483 148 S N 0.890 116.591 115.700 0.001 0.000 2.359 148 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 148 S C 1.497 176.214 174.600 0.194 0.000 1.035 148 S CA 2.119 60.376 58.200 0.095 0.000 1.018 148 S CB -0.455 62.841 63.200 0.160 0.000 0.876 148 S HN 0.554 nan 8.310 nan 0.000 0.448 149 D N 1.208 121.675 120.400 0.112 0.000 2.104 149 D HA -0.079 4.561 4.640 -0.000 0.000 0.194 149 D C 2.137 178.490 176.300 0.089 0.000 0.994 149 D CA 1.002 55.066 54.000 0.106 0.000 0.830 149 D CB -0.259 40.544 40.800 0.006 0.000 0.959 149 D HN 0.329 nan 8.370 nan 0.000 0.452 150 K N 0.433 120.848 120.400 0.025 0.000 2.097 150 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 150 K C 2.413 178.997 176.600 -0.025 0.000 1.049 150 K CA 0.356 56.643 56.287 0.000 0.000 0.933 150 K CB -0.588 31.898 32.500 -0.024 0.000 0.717 150 K HN 0.270 nan 8.250 nan 0.000 0.442 151 L N -0.555 120.618 121.223 -0.083 0.000 2.027 151 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 151 L C 2.412 179.092 176.870 -0.315 0.000 1.074 151 L CA 1.186 55.886 54.840 -0.233 0.000 0.745 151 L CB -0.468 41.374 42.059 -0.360 0.000 0.898 151 L HN -0.011 nan 8.230 nan 0.000 0.433 152 F N -0.722 119.129 119.950 -0.166 0.000 2.134 152 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 152 F C 2.397 178.142 175.800 -0.092 0.000 1.097 152 F CA 1.294 59.181 58.000 -0.189 0.000 1.264 152 F CB -0.786 38.181 39.000 -0.054 0.000 1.001 152 F HN -0.223 nan 8.300 nan 0.000 0.479 153 V N -1.183 118.832 119.914 0.168 0.000 2.295 153 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 153 V C 2.516 178.752 176.094 0.236 0.000 1.049 153 V CA 2.089 64.513 62.300 0.206 0.000 1.024 153 V CB -0.907 31.013 31.823 0.161 0.000 0.648 153 V HN 0.419 nan 8.190 nan 0.000 0.447 154 S N 0.040 115.814 115.700 0.123 0.000 2.399 154 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 154 S C 2.068 176.682 174.600 0.023 0.000 1.022 154 S CA 1.424 59.703 58.200 0.131 0.000 0.983 154 S CB -0.369 62.843 63.200 0.019 0.000 0.803 154 S HN 0.618 nan 8.310 nan 0.000 0.480 155 A N 1.848 124.557 122.820 -0.184 0.000 2.131 155 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 155 A C 1.851 179.388 177.584 -0.078 0.000 1.158 155 A CA 1.372 53.199 52.037 -0.349 0.000 0.665 155 A CB -0.681 17.664 19.000 -1.091 0.000 0.795 155 A HN 0.683 nan 8.150 nan 0.000 0.460 156 N N 0.384 119.045 118.700 -0.064 0.000 2.520 156 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 156 N C 1.004 176.325 175.510 -0.315 0.000 1.068 156 N CA 0.497 53.420 53.050 -0.212 0.000 0.911 156 N CB -0.245 37.826 38.487 -0.693 0.000 0.961 156 N HN 0.442 nan 8.380 nan 0.000 0.446 157 N N 0.564 119.200 118.700 -0.106 0.000 2.396 157 N HA -0.073 4.667 4.740 -0.000 0.000 0.180 157 N C 0.220 175.787 175.510 0.096 0.000 1.028 157 N CA 0.079 53.165 53.050 0.059 0.000 0.893 157 N CB -0.141 38.459 38.487 0.189 0.000 0.967 157 N HN 0.122 nan 8.380 nan 0.000 0.440 158 F N 1.772 121.708 119.950 -0.024 0.000 2.553 158 F HA 0.052 4.579 4.527 -0.000 0.000 0.356 158 F C 0.286 176.087 175.800 0.002 0.000 1.142 158 F CA 0.331 58.331 58.000 0.000 0.000 1.322 158 F CB 0.548 39.562 39.000 0.023 0.000 1.126 158 F HN -0.236 nan 8.300 nan 0.000 0.599 159 K N 4.759 124.663 120.400 -0.827 0.000 2.865 159 K HA 0.321 4.641 4.320 -0.000 0.000 0.215 159 K C -0.015 176.120 176.600 -0.775 0.000 1.120 159 K CA -0.421 55.525 56.287 -0.568 0.000 1.037 159 K CB 1.048 33.378 32.500 -0.284 0.000 1.233 159 K HN 0.820 nan 8.250 nan 0.000 0.577 160 G N 0.138 108.457 108.800 -0.802 0.000 2.583 160 G HA2 0.107 4.067 3.960 -0.000 0.000 0.280 160 G HA3 0.107 4.067 3.960 -0.000 0.000 0.280 160 G C 1.132 175.952 174.900 -0.133 0.000 1.376 160 G CA -0.235 44.621 45.100 -0.407 0.000 1.043 160 G HN 0.346 nan 8.290 nan 0.000 0.538 161 S N -1.040 114.638 115.700 -0.037 0.000 2.380 161 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 161 S C 1.096 175.688 174.600 -0.013 0.000 1.043 161 S CA 1.535 59.723 58.200 -0.020 0.000 1.038 161 S CB -0.287 62.916 63.200 0.006 0.000 0.872 161 S HN 0.362 nan 8.310 nan 0.000 0.456 162 S N 1.738 117.447 115.700 0.015 0.000 2.498 162 S HA 0.491 4.961 4.470 -0.000 0.000 0.317 162 S C -0.721 173.895 174.600 0.027 0.000 1.090 162 S CA -0.653 57.554 58.200 0.012 0.000 1.089 162 S CB 1.658 64.867 63.200 0.014 0.000 0.997 162 S HN 0.519 nan 8.310 nan 0.000 0.470 163 Q N 2.124 121.922 119.800 -0.003 0.000 2.337 163 Q HA 0.263 4.603 4.340 -0.000 0.000 0.270 163 Q C -0.648 175.343 176.000 -0.016 0.000 1.002 163 Q CA 0.685 56.488 55.803 0.001 0.000 0.888 163 Q CB 0.412 29.136 28.738 -0.023 0.000 1.222 163 Q HN 0.560 nan 8.270 nan 0.000 0.400 164 T N 5.010 119.560 114.554 -0.006 0.000 2.812 164 T HA 0.364 4.714 4.350 -0.000 0.000 0.282 164 T C -0.974 173.551 174.700 -0.292 0.000 0.990 164 T CA -0.664 61.319 62.100 -0.194 0.000 0.960 164 T CB 1.092 69.808 68.868 -0.254 0.000 0.948 164 T HN 0.574 nan 8.240 nan 0.000 0.438 165 Q N 2.150 121.737 119.800 -0.354 0.000 2.271 165 Q HA 0.537 4.877 4.340 -0.000 0.000 0.258 165 Q C -1.220 174.552 176.000 -0.380 0.000 0.936 165 Q CA -0.471 55.197 55.803 -0.224 0.000 0.909 165 Q CB 1.402 30.086 28.738 -0.089 0.000 1.253 165 Q HN 0.550 nan 8.270 nan 0.000 0.440 166 F N 0.682 120.660 119.950 0.047 0.000 2.477 166 F HA 0.441 4.968 4.527 -0.000 0.000 0.335 166 F C 0.146 175.994 175.800 0.080 0.000 1.130 166 F CA -0.483 57.575 58.000 0.096 0.000 0.948 166 F CB 1.931 41.044 39.000 0.188 0.000 1.154 166 F HN 0.361 nan 8.300 nan 0.000 0.439 167 S N 1.491 117.302 115.700 0.186 0.000 2.671 167 S HA 0.841 5.311 4.470 -0.000 0.000 0.299 167 S C -1.042 173.573 174.600 0.025 0.000 1.116 167 S CA -0.785 57.484 58.200 0.116 0.000 0.912 167 S CB 2.488 65.798 63.200 0.184 0.000 1.130 167 S HN 0.240 nan 8.310 nan 0.000 0.501 168 V N 1.516 121.431 119.914 0.001 0.000 2.735 168 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 168 V C -0.911 175.209 176.094 0.044 0.000 1.061 168 V CA -0.635 61.632 62.300 -0.056 0.000 0.913 168 V CB 1.977 33.758 31.823 -0.070 0.000 1.005 168 V HN 0.632 nan 8.190 nan 0.000 0.428 169 V N 4.734 124.635 119.914 -0.021 0.000 2.378 169 V HA 0.525 4.645 4.120 -0.000 0.000 0.288 169 V C -0.033 175.994 176.094 -0.113 0.000 1.016 169 V CA -0.588 61.762 62.300 0.082 0.000 0.840 169 V CB 1.587 33.461 31.823 0.084 0.000 0.994 169 V HN 0.842 nan 8.190 nan 0.000 0.431 170 R N 5.319 125.816 120.500 -0.004 0.000 2.343 170 R HA 0.635 4.975 4.340 -0.000 0.000 0.320 170 R C -1.549 174.708 176.300 -0.072 0.000 0.956 170 R CA -0.359 55.653 56.100 -0.147 0.000 0.836 170 R CB 1.265 31.517 30.300 -0.080 0.000 1.151 170 R HN 0.728 nan 8.270 nan 0.000 0.450 171 Y N 0.943 121.207 120.300 -0.061 0.000 2.677 171 Y HA 0.712 5.262 4.550 -0.000 0.000 0.334 171 Y C 0.122 175.928 175.900 -0.155 0.000 1.154 171 Y CA -1.193 56.827 58.100 -0.135 0.000 1.070 171 Y CB 0.234 38.640 38.460 -0.089 0.000 1.294 171 Y HN 0.547 nan 8.280 nan 0.000 0.475 172 G N 0.241 109.094 108.800 0.088 0.000 2.485 172 G HA2 0.133 4.093 3.960 -0.000 0.000 0.260 172 G HA3 0.133 4.093 3.960 -0.000 0.000 0.260 172 G C -0.517 174.391 174.900 0.012 0.000 1.459 172 G CA -1.140 43.962 45.100 0.003 0.000 1.060 172 G HN 0.753 nan 8.290 nan 0.000 0.546 173 N N -0.637 117.915 118.700 -0.247 0.000 2.458 173 N HA 0.111 4.851 4.740 -0.000 0.000 0.258 173 N C -0.586 174.851 175.510 -0.121 0.000 1.219 173 N CA -0.059 52.783 53.050 -0.347 0.000 0.902 173 N CB 1.489 39.380 38.487 -0.994 0.000 1.076 173 N HN 0.021 nan 8.380 nan 0.000 0.455 174 V N 3.420 123.367 119.914 0.055 0.000 2.348 174 V HA 0.049 4.169 4.120 -0.000 0.000 0.270 174 V C 0.581 176.840 176.094 0.274 0.000 1.037 174 V CA -0.704 61.686 62.300 0.151 0.000 0.872 174 V CB 1.274 33.194 31.823 0.161 0.000 1.002 174 V HN 0.367 nan 8.190 nan 0.000 0.464 175 V N 5.408 125.550 119.914 0.380 0.000 2.555 175 V HA 0.149 4.269 4.120 -0.000 0.000 0.299 175 V C 1.524 177.733 176.094 0.191 0.000 1.012 175 V CA 1.443 63.947 62.300 0.340 0.000 1.180 175 V CB -0.245 31.684 31.823 0.176 0.000 0.887 175 V HN 1.330 nan 8.190 nan 0.000 0.476 176 G N 3.918 112.823 108.800 0.176 0.000 2.221 176 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.265 176 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.265 176 G C 0.322 175.293 174.900 0.118 0.000 1.041 176 G CA 0.352 45.523 45.100 0.118 0.000 0.807 176 G HN 1.400 nan 8.290 nan 0.000 0.502 177 S N -1.049 114.730 115.700 0.132 0.000 2.600 177 S HA 0.518 4.988 4.470 -0.000 0.000 0.265 177 S C 0.695 175.351 174.600 0.094 0.000 1.325 177 S CA -0.266 58.004 58.200 0.117 0.000 1.002 177 S CB 1.204 64.476 63.200 0.120 0.000 0.921 177 S HN 0.632 nan 8.310 nan 0.000 0.554 178 R N 0.419 120.973 120.500 0.090 0.000 2.486 178 R HA 0.300 4.640 4.340 -0.000 0.000 0.303 178 R C 1.555 177.890 176.300 0.057 0.000 0.958 178 R CA 1.438 57.584 56.100 0.078 0.000 1.077 178 R CB -0.745 29.603 30.300 0.080 0.000 0.921 178 R HN 1.263 nan 8.270 nan 0.000 0.406 179 G N 2.475 111.310 108.800 0.058 0.000 2.162 179 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 179 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 179 G C 0.124 175.018 174.900 -0.010 0.000 0.976 179 G CA 0.521 45.642 45.100 0.035 0.000 0.655 179 G HN 0.761 nan 8.290 nan 0.000 0.533 180 S N -1.573 114.139 115.700 0.020 0.000 2.671 180 S HA 0.652 5.122 4.470 -0.000 0.000 0.272 180 S C 1.494 176.109 174.600 0.026 0.000 1.174 180 S CA 0.277 58.479 58.200 0.005 0.000 1.004 180 S CB 1.708 64.945 63.200 0.061 0.000 1.077 180 S HN 1.147 nan 8.310 nan 0.000 0.553 181 V N 0.481 120.395 119.914 -0.001 0.000 2.323 181 V HA -0.092 4.028 4.120 -0.000 0.000 0.244 181 V C 2.266 178.276 176.094 -0.140 0.000 1.041 181 V CA 1.976 64.221 62.300 -0.093 0.000 1.025 181 V CB -0.777 30.886 31.823 -0.266 0.000 0.656 181 V HN 0.745 nan 8.190 nan 0.000 0.451 182 V N 2.150 122.015 119.914 -0.081 0.000 2.231 182 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 182 V C 0.379 176.517 176.094 0.074 0.000 1.058 182 V CA 2.996 65.270 62.300 -0.045 0.000 1.022 182 V CB -2.228 29.587 31.823 -0.013 0.000 0.640 182 V HN 0.587 nan 8.190 nan 0.000 0.445 183 P HA -0.213 nan 4.420 nan 0.000 0.218 183 P C 1.783 179.208 177.300 0.208 0.000 1.149 183 P CA 1.657 64.839 63.100 0.136 0.000 0.817 183 P CB -0.211 31.565 31.700 0.127 0.000 0.785 184 F N 0.401 120.404 119.950 0.089 0.000 2.134 184 F HA -0.146 4.380 4.527 -0.000 0.000 0.299 184 F C 1.977 177.962 175.800 0.307 0.000 1.097 184 F CA 1.223 59.318 58.000 0.157 0.000 1.264 184 F CB -0.979 38.102 39.000 0.135 0.000 1.001 184 F HN -0.279 nan 8.300 nan 0.000 0.479 185 F N 1.006 120.913 119.950 -0.072 0.000 2.259 185 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 185 F C 2.260 177.978 175.800 -0.138 0.000 1.088 185 F CA 0.985 58.877 58.000 -0.180 0.000 1.358 185 F CB -1.098 37.870 39.000 -0.053 0.000 1.040 185 F HN -0.004 nan 8.300 nan 0.000 0.505 186 K N 0.211 120.691 120.400 0.133 0.000 2.097 186 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 186 K C 1.994 178.602 176.600 0.012 0.000 1.050 186 K CA 1.076 57.398 56.287 0.058 0.000 0.938 186 K CB -0.115 32.424 32.500 0.064 0.000 0.718 186 K HN 0.200 nan 8.250 nan 0.000 0.442 187 K N 0.938 121.345 120.400 0.012 0.000 2.026 187 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 187 K C 2.158 178.714 176.600 -0.074 0.000 1.048 187 K CA 1.152 57.434 56.287 -0.007 0.000 0.929 187 K CB -0.169 32.356 32.500 0.042 0.000 0.713 187 K HN 0.071 nan 8.250 nan 0.000 0.439 188 L N 0.676 121.794 121.223 -0.176 0.000 2.017 188 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 188 L C 2.414 179.200 176.870 -0.140 0.000 1.073 188 L CA 1.019 55.732 54.840 -0.211 0.000 0.745 188 L CB -0.620 41.218 42.059 -0.369 0.000 0.894 188 L HN -0.003 nan 8.230 nan 0.000 0.432 189 V N -0.324 119.517 119.914 -0.122 0.000 2.332 189 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 189 V C 2.341 178.402 176.094 -0.055 0.000 1.055 189 V CA 2.082 64.331 62.300 -0.086 0.000 1.038 189 V CB -0.573 31.214 31.823 -0.061 0.000 0.651 189 V HN 0.547 nan 8.190 nan 0.000 0.450 190 Q N -0.141 119.635 119.800 -0.040 0.000 2.472 190 Q HA -0.098 4.242 4.340 -0.000 0.000 0.208 190 Q C 1.546 177.531 176.000 -0.025 0.000 0.958 190 Q CA 0.890 56.679 55.803 -0.024 0.000 0.932 190 Q CB -0.025 28.708 28.738 -0.009 0.000 1.007 190 Q HN 0.684 nan 8.270 nan 0.000 0.508 191 N N 0.125 118.803 118.700 -0.037 0.000 2.214 191 N HA 0.021 4.761 4.740 -0.000 0.000 0.214 191 N C -0.908 174.580 175.510 -0.038 0.000 1.132 191 N CA 0.035 53.066 53.050 -0.032 0.000 0.856 191 N CB 0.377 38.844 38.487 -0.033 0.000 1.020 191 N HN -0.040 nan 8.380 nan 0.000 0.509 192 K N -0.643 119.730 120.400 -0.044 0.000 3.244 192 K HA -0.174 4.146 4.320 -0.000 0.000 0.270 192 K C -0.717 175.850 176.600 -0.054 0.000 1.016 192 K CA 0.710 56.970 56.287 -0.045 0.000 0.754 192 K CB -2.439 30.042 32.500 -0.031 0.000 1.326 192 K HN 0.378 nan 8.250 nan 0.000 0.465 193 A N 0.672 123.446 122.820 -0.078 0.000 2.388 193 A HA 0.380 4.700 4.320 -0.000 0.000 0.257 193 A C 1.350 178.883 177.584 -0.085 0.000 1.095 193 A CA 0.352 52.335 52.037 -0.090 0.000 0.791 193 A CB 0.408 19.324 19.000 -0.139 0.000 1.029 193 A HN 0.522 nan 8.150 nan 0.000 0.489 194 S N 0.374 116.032 115.700 -0.069 0.000 2.575 194 S HA 0.203 4.673 4.470 -0.000 0.000 0.215 194 S C 0.181 174.739 174.600 -0.070 0.000 0.966 194 S CA 0.359 58.523 58.200 -0.060 0.000 0.911 194 S CB -0.426 62.749 63.200 -0.041 0.000 0.780 194 S HN 0.843 nan 8.310 nan 0.000 0.514 195 E N 0.457 120.601 120.200 -0.092 0.000 2.363 195 E HA 0.492 4.842 4.350 -0.000 0.000 0.281 195 E C -1.619 174.883 176.600 -0.163 0.000 0.953 195 E CA -1.072 55.267 56.400 -0.102 0.000 0.778 195 E CB 0.972 30.635 29.700 -0.061 0.000 1.220 195 E HN 0.000 nan 8.360 nan 0.000 0.431 196 I N 2.733 123.181 120.570 -0.204 0.000 2.330 196 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 196 I C -2.236 173.764 176.117 -0.194 0.000 1.001 196 I CA -2.844 58.242 61.300 -0.358 0.000 1.193 196 I CB 0.912 38.593 38.000 -0.532 0.000 1.345 196 I HN 0.422 nan 8.210 nan 0.000 0.461 197 P HA 0.185 nan 4.420 nan 0.000 0.270 197 P C -0.697 176.732 177.300 0.215 0.000 1.242 197 P CA -0.018 63.148 63.100 0.110 0.000 0.768 197 P CB 1.020 32.863 31.700 0.238 0.000 0.820 198 I N 4.353 125.017 120.570 0.157 0.000 2.406 198 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 198 I C 2.007 178.205 176.117 0.136 0.000 0.999 198 I CA -0.375 61.035 61.300 0.184 0.000 1.124 198 I CB 1.582 39.662 38.000 0.133 0.000 1.289 198 I HN 0.344 nan 8.210 nan 0.000 0.441 199 T N 1.279 115.914 114.554 0.136 0.000 2.701 199 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 199 T C 0.533 175.270 174.700 0.063 0.000 1.040 199 T CA 0.923 63.077 62.100 0.089 0.000 1.147 199 T CB 0.316 69.227 68.868 0.071 0.000 0.865 199 T HN 0.596 nan 8.240 nan 0.000 0.426 200 D N -0.774 119.664 120.400 0.062 0.000 2.931 200 D HA 0.236 4.876 4.640 -0.000 0.000 0.215 200 D C 0.651 176.984 176.300 0.054 0.000 1.297 200 D CA -0.535 53.491 54.000 0.042 0.000 0.892 200 D CB 1.613 42.420 40.800 0.012 0.000 1.642 200 D HN 0.175 nan 8.370 nan 0.000 0.560 201 I N 2.430 123.032 120.570 0.054 0.000 2.657 201 I HA -0.218 3.951 4.170 -0.000 0.000 0.261 201 I C 2.050 178.211 176.117 0.073 0.000 1.212 201 I CA 0.934 62.272 61.300 0.063 0.000 1.453 201 I CB -0.028 38.002 38.000 0.050 0.000 1.092 201 I HN 0.169 nan 8.210 nan 0.000 0.452 202 R N -0.367 120.168 120.500 0.059 0.000 2.280 202 R HA 0.135 4.475 4.340 -0.000 0.000 0.195 202 R C 0.693 177.032 176.300 0.065 0.000 0.935 202 R CA -0.278 55.870 56.100 0.081 0.000 1.033 202 R CB -0.007 30.325 30.300 0.054 0.000 0.964 202 R HN 0.128 nan 8.270 nan 0.000 0.489 203 M N 1.540 121.155 119.600 0.026 0.000 2.255 203 M HA -0.060 4.420 4.480 -0.000 0.000 0.356 203 M C -0.485 175.890 176.300 0.124 0.000 1.338 203 M CA 1.192 56.498 55.300 0.010 0.000 0.962 203 M CB 0.500 33.129 32.600 0.048 0.000 1.877 203 M HN -0.090 nan 8.290 nan 0.000 0.463 204 T N 6.164 120.791 114.554 0.122 0.000 2.900 204 T HA 0.803 5.153 4.350 -0.000 0.000 0.295 204 T C -0.734 173.998 174.700 0.052 0.000 1.044 204 T CA -0.990 61.244 62.100 0.223 0.000 0.995 204 T CB 1.655 70.790 68.868 0.447 0.000 1.072 204 T HN 0.516 nan 8.240 nan 0.000 0.473 205 R N 0.907 121.397 120.500 -0.017 0.000 2.710 205 R HA 0.451 4.791 4.340 -0.000 0.000 0.270 205 R C -1.506 174.521 176.300 -0.456 0.000 1.021 205 R CA -0.758 55.178 56.100 -0.273 0.000 0.889 205 R CB 1.453 31.520 30.300 -0.389 0.000 1.243 205 R HN 0.536 nan 8.270 nan 0.000 0.464 206 F N 0.255 119.923 119.950 -0.470 0.000 2.371 206 F HA 0.390 4.917 4.527 -0.000 0.000 0.329 206 F C -0.037 175.411 175.800 -0.586 0.000 1.107 206 F CA 0.181 57.955 58.000 -0.377 0.000 1.137 206 F CB 0.950 39.759 39.000 -0.319 0.000 1.214 206 F HN 0.278 nan 8.300 nan 0.000 0.536 207 W N 4.766 126.144 121.300 0.130 0.000 2.900 207 W HA 0.661 5.321 4.660 -0.000 0.000 0.336 207 W C -1.118 175.415 176.519 0.024 0.000 1.064 207 W CA -0.514 56.867 57.345 0.060 0.000 1.237 207 W CB 1.641 31.120 29.460 0.031 0.000 1.391 207 W HN 0.199 nan 8.180 nan 0.000 0.468 208 I N 2.942 123.625 120.570 0.188 0.000 2.647 208 I HA 0.516 4.686 4.170 -0.000 0.000 0.295 208 I C 0.299 176.440 176.117 0.040 0.000 1.078 208 I CA -0.593 60.723 61.300 0.026 0.000 1.048 208 I CB 1.975 39.853 38.000 -0.203 0.000 1.239 208 I HN 0.453 nan 8.210 nan 0.000 0.421 209 T N 3.441 118.006 114.554 0.018 0.000 2.849 209 T HA 0.184 4.534 4.350 -0.000 0.000 0.284 209 T C 0.935 175.630 174.700 -0.009 0.000 1.004 209 T CA -0.583 61.536 62.100 0.032 0.000 1.021 209 T CB 1.322 70.207 68.868 0.028 0.000 1.013 209 T HN 0.536 nan 8.240 nan 0.000 0.527 210 L N 0.858 122.097 121.223 0.026 0.000 2.046 210 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 210 L C 2.262 179.131 176.870 -0.001 0.000 1.077 210 L CA 1.999 56.857 54.840 0.030 0.000 0.747 210 L CB -1.280 40.809 42.059 0.049 0.000 0.896 210 L HN 0.996 nan 8.230 nan 0.000 0.432 211 D N -1.129 119.269 120.400 -0.003 0.000 2.144 211 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 211 D C 1.992 178.293 176.300 0.003 0.000 0.978 211 D CA 1.170 55.163 54.000 -0.010 0.000 0.833 211 D CB 0.139 40.935 40.800 -0.006 0.000 0.961 211 D HN 0.458 nan 8.370 nan 0.000 0.470 212 E N -0.405 119.792 120.200 -0.004 0.000 2.072 212 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 212 E C 2.201 178.811 176.600 0.017 0.000 0.985 212 E CA 0.907 57.307 56.400 0.000 0.000 0.801 212 E CB -0.250 29.431 29.700 -0.033 0.000 0.750 212 E HN 0.395 nan 8.360 nan 0.000 0.452 213 G N 1.055 109.817 108.800 -0.063 0.000 2.421 213 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 213 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 213 G C 1.763 176.875 174.900 0.354 0.000 1.171 213 G CA 0.782 45.865 45.100 -0.029 0.000 0.775 213 G HN 0.120 nan 8.290 nan 0.000 0.543 214 V N 1.121 121.166 119.914 0.218 0.000 2.332 214 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 214 V C 3.152 179.357 176.094 0.186 0.000 1.055 214 V CA 2.293 64.703 62.300 0.184 0.000 1.038 214 V CB -0.565 31.212 31.823 -0.077 0.000 0.651 214 V HN 0.367 nan 8.190 nan 0.000 0.450 215 S N -0.447 115.318 115.700 0.109 0.000 2.368 215 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 215 S C 1.784 176.447 174.600 0.105 0.000 1.030 215 S CA 1.666 59.907 58.200 0.069 0.000 0.999 215 S CB -0.450 62.780 63.200 0.051 0.000 0.844 215 S HN 0.577 nan 8.310 nan 0.000 0.459 216 F N 2.336 122.295 119.950 0.015 0.000 2.171 216 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 216 F C 2.121 177.893 175.800 -0.046 0.000 1.090 216 F CA 0.698 58.678 58.000 -0.033 0.000 1.293 216 F CB -0.504 38.517 39.000 0.035 0.000 1.013 216 F HN -0.046 nan 8.300 nan 0.000 0.486 217 V N 0.479 120.470 119.914 0.128 0.000 2.343 217 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 217 V C 2.507 178.574 176.094 -0.044 0.000 1.051 217 V CA 1.911 64.247 62.300 0.059 0.000 1.036 217 V CB -0.697 31.362 31.823 0.394 0.000 0.654 217 V HN 0.334 nan 8.190 nan 0.000 0.451 218 L N -0.529 120.721 121.223 0.044 0.000 2.083 218 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 218 L C 2.564 179.321 176.870 -0.188 0.000 1.083 218 L CA 1.699 56.520 54.840 -0.031 0.000 0.752 218 L CB -0.579 41.452 42.059 -0.047 0.000 0.899 218 L HN 0.307 nan 8.230 nan 0.000 0.433 219 K N -0.575 119.650 120.400 -0.290 0.000 2.155 219 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 219 K C 2.265 178.480 176.600 -0.642 0.000 1.052 219 K CA 1.250 57.291 56.287 -0.410 0.000 0.948 219 K CB -0.080 32.170 32.500 -0.418 0.000 0.728 219 K HN 0.139 nan 8.250 nan 0.000 0.448 220 S N 1.676 116.849 115.700 -0.880 0.000 2.383 220 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 220 S C 1.884 176.105 174.600 -0.632 0.000 1.030 220 S CA 0.993 58.467 58.200 -1.209 0.000 1.002 220 S CB -0.217 62.222 63.200 -1.269 0.000 0.829 220 S HN 0.207 nan 8.310 nan 0.000 0.467 221 L N 0.974 121.974 121.223 -0.371 0.000 2.083 221 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 221 L C 2.233 178.977 176.870 -0.210 0.000 1.083 221 L CA 1.303 56.018 54.840 -0.207 0.000 0.752 221 L CB -0.389 41.600 42.059 -0.116 0.000 0.899 221 L HN 0.286 nan 8.230 nan 0.000 0.433 222 K N -0.603 119.646 120.400 -0.252 0.000 2.296 222 K HA -0.055 4.265 4.320 -0.000 0.000 0.200 222 K C 2.084 178.532 176.600 -0.254 0.000 1.048 222 K CA 0.675 56.832 56.287 -0.217 0.000 0.966 222 K CB 0.092 32.474 32.500 -0.197 0.000 0.754 222 K HN 0.287 nan 8.250 nan 0.000 0.466 223 R N 0.723 121.016 120.500 -0.344 0.000 2.146 223 R HA 0.164 4.504 4.340 -0.000 0.000 0.206 223 R C 0.973 177.105 176.300 -0.281 0.000 1.049 223 R CA -0.039 55.863 56.100 -0.331 0.000 1.029 223 R CB -0.094 29.934 30.300 -0.452 0.000 0.949 223 R HN 0.186 nan 8.270 nan 0.000 0.471 224 M N 1.064 120.583 119.600 -0.136 0.000 2.245 224 M HA -0.042 4.438 4.480 -0.000 0.000 0.335 224 M C -0.079 176.146 176.300 -0.126 0.000 1.155 224 M CA 1.147 56.483 55.300 0.059 0.000 1.055 224 M CB 0.448 33.162 32.600 0.190 0.000 1.670 224 M HN 0.091 nan 8.290 nan 0.000 0.447 225 H N 1.874 121.068 119.070 0.206 0.000 2.885 225 H HA 0.353 4.909 4.556 -0.000 0.000 0.260 225 H C 0.781 176.188 175.328 0.132 0.000 0.985 225 H CA 0.751 56.873 56.048 0.123 0.000 1.210 225 H CB 0.746 30.558 29.762 0.084 0.000 1.466 225 H HN 1.050 nan 8.280 nan 0.000 0.493 226 G N -0.499 108.481 108.800 0.300 0.000 3.225 226 G HA2 0.172 4.132 3.960 -0.000 0.000 0.686 226 G HA3 0.172 4.132 3.960 -0.000 0.000 0.686 226 G C 0.643 175.741 174.900 0.330 0.000 1.105 226 G CA -0.026 45.206 45.100 0.220 0.000 0.831 226 G HN 0.678 nan 8.290 nan 0.000 0.578 227 G N 0.839 109.790 108.800 0.251 0.000 2.253 227 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.209 227 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.209 227 G C 0.245 175.142 174.900 -0.005 0.000 0.997 227 G CA 0.853 46.135 45.100 0.303 0.000 0.640 227 G HN 1.361 nan 8.290 nan 0.000 0.496 228 E N 0.096 120.178 120.200 -0.196 0.000 2.373 228 E HA 0.660 5.010 4.350 -0.000 0.000 0.263 228 E C 0.265 176.588 176.600 -0.462 0.000 1.073 228 E CA -0.072 55.998 56.400 -0.552 0.000 0.894 228 E CB 1.357 30.449 29.700 -1.014 0.000 1.008 228 E HN 0.347 nan 8.360 nan 0.000 0.420 229 I N 2.837 123.162 120.570 -0.407 0.000 2.390 229 I HA 0.229 4.399 4.170 -0.000 0.000 0.283 229 I C -0.946 175.076 176.117 -0.158 0.000 1.016 229 I CA -0.606 60.576 61.300 -0.198 0.000 1.151 229 I CB 0.481 38.426 38.000 -0.092 0.000 1.293 229 I HN 0.333 nan 8.210 nan 0.000 0.458 230 F N 6.056 126.081 119.950 0.124 0.000 2.410 230 F HA 0.391 4.918 4.527 -0.000 0.000 0.348 230 F C 0.258 176.328 175.800 0.450 0.000 1.106 230 F CA -0.516 57.655 58.000 0.286 0.000 1.163 230 F CB 1.242 40.285 39.000 0.073 0.000 1.129 230 F HN 0.008 nan 8.300 nan 0.000 0.516 231 V N 5.688 126.031 119.914 0.716 0.000 2.443 231 V HA 0.379 4.499 4.120 -0.000 0.000 0.293 231 V C -2.206 174.151 176.094 0.439 0.000 1.021 231 V CA -1.873 60.718 62.300 0.484 0.000 0.848 231 V CB 1.750 33.816 31.823 0.404 0.000 0.998 231 V HN 0.517 nan 8.190 nan 0.000 0.424 232 P HA 0.304 nan 4.420 nan 0.000 0.277 232 P C -0.929 176.438 177.300 0.111 0.000 1.240 232 P CA -0.677 62.202 63.100 -0.369 0.000 0.798 232 P CB 1.265 32.337 31.700 -1.048 0.000 0.979 233 K N 3.091 123.581 120.400 0.149 0.000 2.284 233 K HA 0.395 4.715 4.320 -0.000 0.000 0.287 233 K C 0.327 177.049 176.600 0.204 0.000 1.081 233 K CA -0.258 56.193 56.287 0.274 0.000 0.910 233 K CB -0.090 32.492 32.500 0.137 0.000 1.088 233 K HN 0.493 nan 8.250 nan 0.000 0.478 234 I N 0.039 120.778 120.570 0.281 0.000 2.934 234 I HA 0.604 4.774 4.170 -0.000 0.000 0.306 234 I C -2.873 173.416 176.117 0.287 0.000 1.110 234 I CA -3.395 58.023 61.300 0.196 0.000 1.019 234 I CB 2.181 40.236 38.000 0.092 0.000 1.227 234 I HN 0.223 nan 8.210 nan 0.000 0.434 235 P HA 0.315 nan 4.420 nan 0.000 0.276 235 P C -0.890 176.445 177.300 0.058 0.000 1.244 235 P CA -0.199 62.971 63.100 0.116 0.000 0.801 235 P CB 1.055 32.825 31.700 0.118 0.000 1.006 236 S N 0.987 116.506 115.700 -0.302 0.000 2.718 236 S HA 0.796 5.266 4.470 -0.000 0.000 0.300 236 S C -0.410 174.097 174.600 -0.155 0.000 1.117 236 S CA -0.582 57.307 58.200 -0.517 0.000 1.002 236 S CB 0.737 63.153 63.200 -1.307 0.000 1.092 236 S HN 0.499 nan 8.310 nan 0.000 0.542 237 M N 2.014 121.696 119.600 0.137 0.000 2.307 237 M HA 0.321 4.801 4.480 -0.000 0.000 0.279 237 M C -1.522 175.046 176.300 0.447 0.000 1.080 237 M CA -0.420 55.120 55.300 0.400 0.000 0.964 237 M CB 1.425 34.171 32.600 0.243 0.000 1.825 237 M HN 0.594 nan 8.290 nan 0.000 0.489 238 K N 3.222 123.910 120.400 0.480 0.000 2.412 238 K HA 0.069 4.389 4.320 -0.000 0.000 0.281 238 K C 0.761 177.513 176.600 0.254 0.000 1.027 238 K CA -0.162 56.335 56.287 0.349 0.000 0.989 238 K CB 0.940 33.592 32.500 0.253 0.000 0.935 238 K HN 0.865 nan 8.250 nan 0.000 0.475 239 M N 3.573 123.319 119.600 0.243 0.000 2.267 239 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 239 M C 1.432 177.841 176.300 0.183 0.000 1.063 239 M CA 1.904 57.336 55.300 0.220 0.000 1.090 239 M CB -0.204 32.522 32.600 0.210 0.000 1.392 239 M HN 0.818 nan 8.290 nan 0.000 0.422 240 T N 0.349 114.994 114.554 0.153 0.000 2.746 240 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 240 T C 1.169 175.927 174.700 0.097 0.000 1.039 240 T CA 1.867 64.037 62.100 0.117 0.000 1.142 240 T CB -0.447 68.473 68.868 0.087 0.000 0.866 240 T HN 0.437 nan 8.240 nan 0.000 0.444 241 D N 0.882 121.337 120.400 0.092 0.000 2.144 241 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 241 D C 1.889 178.216 176.300 0.045 0.000 0.978 241 D CA 0.341 54.378 54.000 0.062 0.000 0.833 241 D CB -0.391 40.451 40.800 0.069 0.000 0.961 241 D HN 0.151 nan 8.370 nan 0.000 0.470 242 L N 0.788 122.039 121.223 0.046 0.000 2.046 242 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 242 L C 1.953 178.886 176.870 0.106 0.000 1.077 242 L CA 1.739 56.578 54.840 -0.002 0.000 0.747 242 L CB -0.982 41.027 42.059 -0.083 0.000 0.896 242 L HN 0.017 nan 8.230 nan 0.000 0.432 243 A N -0.729 122.211 122.820 0.201 0.000 1.968 243 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 243 A C 2.420 180.039 177.584 0.058 0.000 1.169 243 A CA 1.509 53.672 52.037 0.211 0.000 0.638 243 A CB -0.576 18.541 19.000 0.196 0.000 0.812 243 A HN 0.509 nan 8.150 nan 0.000 0.446 244 K N -0.361 120.067 120.400 0.047 0.000 2.362 244 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 244 K C 1.815 178.419 176.600 0.008 0.000 1.046 244 K CA 0.962 57.258 56.287 0.015 0.000 0.952 244 K CB -0.183 32.327 32.500 0.018 0.000 0.753 244 K HN 0.400 nan 8.250 nan 0.000 0.466 245 A N 0.625 123.454 122.820 0.015 0.000 1.901 245 A HA 0.092 4.412 4.320 -0.000 0.000 0.210 245 A C 1.845 179.431 177.584 0.004 0.000 1.208 245 A CA 0.277 52.315 52.037 0.002 0.000 0.644 245 A CB -0.228 18.765 19.000 -0.012 0.000 0.863 245 A HN 0.237 nan 8.150 nan 0.000 0.454 246 L N -0.999 120.240 121.223 0.027 0.000 2.376 246 L HA 0.129 4.468 4.340 -0.000 0.000 0.219 246 L C 0.961 177.830 176.870 -0.000 0.000 1.133 246 L CA 0.810 55.670 54.840 0.034 0.000 0.816 246 L CB -0.075 42.052 42.059 0.113 0.000 0.933 246 L HN 0.421 nan 8.230 nan 0.000 0.449 247 A N -1.253 121.553 122.820 -0.022 0.000 3.200 247 A HA 0.414 4.734 4.320 -0.000 0.000 0.274 247 A C -2.181 175.372 177.584 -0.052 0.000 1.220 247 A CA -0.576 51.426 52.037 -0.058 0.000 0.904 247 A CB 0.109 19.037 19.000 -0.120 0.000 1.415 247 A HN -0.094 nan 8.150 nan 0.000 0.630 248 P HA -0.134 nan 4.420 nan 0.000 0.217 248 P C 1.328 178.609 177.300 -0.032 0.000 1.150 248 P CA 1.237 64.322 63.100 -0.026 0.000 0.832 248 P CB 0.323 32.012 31.700 -0.018 0.000 0.787 249 N N -0.571 118.107 118.700 -0.037 0.000 2.105 249 N HA -0.058 4.682 4.740 -0.000 0.000 0.190 249 N C 0.670 176.152 175.510 -0.046 0.000 1.066 249 N CA 1.418 54.446 53.050 -0.037 0.000 0.861 249 N CB -1.814 36.651 38.487 -0.035 0.000 1.048 249 N HN 0.176 nan 8.380 nan 0.000 0.442 250 T N 2.187 116.704 114.554 -0.061 0.000 2.872 250 T HA 0.015 4.365 4.350 -0.000 0.000 0.292 250 T C -2.245 172.409 174.700 -0.077 0.000 1.036 250 T CA -1.006 61.050 62.100 -0.074 0.000 1.136 250 T CB 0.295 69.101 68.868 -0.103 0.000 1.052 250 T HN 0.161 nan 8.240 nan 0.000 0.512 251 P HA 0.298 nan 4.420 nan 0.000 0.276 251 P C -0.255 177.001 177.300 -0.073 0.000 1.261 251 P CA -0.492 62.575 63.100 -0.055 0.000 0.800 251 P CB 0.680 32.357 31.700 -0.039 0.000 1.066 252 T N -2.448 112.074 114.554 -0.053 0.000 2.829 252 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 252 T C -0.410 174.277 174.700 -0.021 0.000 0.999 252 T CA -0.889 61.178 62.100 -0.054 0.000 0.983 252 T CB 1.814 70.662 68.868 -0.033 0.000 0.968 252 T HN 0.414 nan 8.240 nan 0.000 0.446 253 K N 2.362 122.754 120.400 -0.014 0.000 2.156 253 K HA 0.505 4.825 4.320 -0.000 0.000 0.250 253 K C -0.744 175.876 176.600 0.033 0.000 0.955 253 K CA -1.095 55.197 56.287 0.009 0.000 0.855 253 K CB 1.000 33.506 32.500 0.009 0.000 1.101 253 K HN 0.528 nan 8.250 nan 0.000 0.434 254 I N 6.565 127.156 120.570 0.035 0.000 2.297 254 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 254 I C 1.154 177.301 176.117 0.050 0.000 1.033 254 I CA -0.153 61.175 61.300 0.046 0.000 1.253 254 I CB 0.582 38.604 38.000 0.037 0.000 1.396 254 I HN 0.664 nan 8.210 nan 0.000 0.476 255 I N 2.610 123.220 120.570 0.066 0.000 3.603 255 I HA 0.477 4.646 4.170 -0.000 0.000 0.297 255 I C 0.877 177.029 176.117 0.058 0.000 1.269 255 I CA -0.055 61.285 61.300 0.067 0.000 1.361 255 I CB 0.025 38.080 38.000 0.091 0.000 1.063 255 I HN 0.633 nan 8.210 nan 0.000 0.448 256 G N 2.326 111.158 108.800 0.054 0.000 2.690 256 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 256 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 256 G C -0.558 174.367 174.900 0.041 0.000 1.277 256 G CA -0.634 44.492 45.100 0.042 0.000 0.799 256 G HN 0.305 nan 8.290 nan 0.000 0.613 257 I N 1.271 121.858 120.570 0.028 0.000 2.683 257 I HA 0.109 4.279 4.170 -0.000 0.000 0.286 257 I C 1.468 177.600 176.117 0.025 0.000 1.175 257 I CA 0.161 61.472 61.300 0.019 0.000 1.429 257 I CB 0.306 38.308 38.000 0.003 0.000 1.371 257 I HN 0.457 nan 8.210 nan 0.000 0.569 258 R N 6.561 127.076 120.500 0.025 0.000 2.577 258 R HA 0.317 4.656 4.340 -0.000 0.000 0.269 258 R C -2.343 173.973 176.300 0.027 0.000 1.084 258 R CA -1.519 54.603 56.100 0.037 0.000 1.163 258 R CB -0.224 30.098 30.300 0.036 0.000 1.100 258 R HN 0.330 nan 8.270 nan 0.000 0.547 259 P HA -0.036 nan 4.420 nan 0.000 0.260 259 P C 0.305 177.602 177.300 -0.004 0.000 1.185 259 P CA 1.292 64.395 63.100 0.004 0.000 0.763 259 P CB 0.423 32.118 31.700 -0.008 0.000 0.776 260 G N 1.973 110.764 108.800 -0.016 0.000 2.159 260 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.256 260 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.256 260 G C 0.040 174.937 174.900 -0.006 0.000 0.977 260 G CA -0.342 44.752 45.100 -0.010 0.000 0.652 260 G HN 0.540 nan 8.290 nan 0.000 0.531 261 E N 0.349 120.541 120.200 -0.012 0.000 2.343 261 E HA 0.493 4.843 4.350 -0.000 0.000 0.269 261 E C 0.248 176.828 176.600 -0.034 0.000 1.047 261 E CA -0.215 56.172 56.400 -0.022 0.000 0.874 261 E CB 1.004 30.690 29.700 -0.024 0.000 1.033 261 E HN 0.277 nan 8.360 nan 0.000 0.409 262 K N 1.795 122.168 120.400 -0.045 0.000 2.166 262 K HA 0.306 4.626 4.320 -0.000 0.000 0.245 262 K C 0.972 177.501 176.600 -0.119 0.000 0.967 262 K CA -0.513 55.735 56.287 -0.065 0.000 0.863 262 K CB 1.296 33.769 32.500 -0.045 0.000 1.107 262 K HN 0.357 nan 8.250 nan 0.000 0.436 263 L N 1.080 122.181 121.223 -0.203 0.000 2.131 263 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 263 L C 0.554 177.058 176.870 -0.611 0.000 1.087 263 L CA 0.976 55.565 54.840 -0.420 0.000 0.767 263 L CB -0.054 41.675 42.059 -0.550 0.000 0.917 263 L HN 0.500 nan 8.230 nan 0.000 0.441 264 H N -0.366 118.684 119.070 -0.034 0.000 2.768 264 H HA 0.426 4.982 4.556 -0.000 0.000 0.371 264 H C -0.722 174.575 175.328 -0.053 0.000 1.151 264 H CA -0.781 55.236 56.048 -0.050 0.000 1.165 264 H CB 1.740 31.471 29.762 -0.051 0.000 1.722 264 H HN -0.064 nan 8.280 nan 0.000 0.543 265 E N 1.534 121.768 120.200 0.056 0.000 2.222 265 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 265 E C -0.280 176.410 176.600 0.151 0.000 0.982 265 E CA -0.971 55.472 56.400 0.071 0.000 0.842 265 E CB 2.929 32.677 29.700 0.081 0.000 1.144 265 E HN 0.176 nan 8.360 nan 0.000 0.397 266 V N 2.380 122.355 119.914 0.102 0.000 2.581 266 V HA 0.261 4.381 4.120 -0.000 0.000 0.303 266 V C 0.634 176.716 176.094 -0.022 0.000 1.041 266 V CA -0.390 61.954 62.300 0.074 0.000 0.907 266 V CB 1.688 33.518 31.823 0.011 0.000 0.994 266 V HN 0.718 nan 8.190 nan 0.000 0.442 267 M N 3.531 123.047 119.600 -0.139 0.000 2.638 267 M HA 0.486 4.966 4.480 -0.000 0.000 0.256 267 M C -0.135 176.094 176.300 -0.119 0.000 1.282 267 M CA 1.190 56.332 55.300 -0.262 0.000 1.155 267 M CB 0.754 32.953 32.600 -0.668 0.000 1.345 267 M HN 0.475 nan 8.290 nan 0.000 0.523 268 I N 1.471 121.994 120.570 -0.077 0.000 2.517 268 I HA 0.366 4.536 4.170 -0.000 0.000 0.280 268 I C -2.496 173.574 176.117 -0.077 0.000 1.061 268 I CA -2.070 59.196 61.300 -0.058 0.000 1.091 268 I CB 1.639 39.602 38.000 -0.062 0.000 1.205 268 I HN -0.104 nan 8.210 nan 0.000 0.459 269 P HA 0.063 nan 4.420 nan 0.000 0.268 269 P C 0.608 177.894 177.300 -0.024 0.000 1.205 269 P CA -0.229 62.850 63.100 -0.035 0.000 0.771 269 P CB 0.955 32.645 31.700 -0.018 0.000 0.858 270 K N 2.613 122.996 120.400 -0.028 0.000 2.103 270 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 270 K C 0.907 177.537 176.600 0.051 0.000 1.048 270 K CA 1.596 57.880 56.287 -0.004 0.000 0.930 270 K CB -0.242 32.253 32.500 -0.009 0.000 0.716 270 K HN 0.406 nan 8.250 nan 0.000 0.444 271 D N 0.633 121.060 120.400 0.046 0.000 2.378 271 D HA -0.093 4.547 4.640 -0.000 0.000 0.222 271 D C 0.540 176.946 176.300 0.178 0.000 0.980 271 D CA 0.929 54.975 54.000 0.077 0.000 0.907 271 D CB 0.271 41.097 40.800 0.043 0.000 0.899 271 D HN 0.443 nan 8.370 nan 0.000 0.527 272 E N -0.336 119.946 120.200 0.135 0.000 2.538 272 E HA 0.036 4.386 4.350 -0.000 0.000 0.207 272 E C 1.509 178.154 176.600 0.075 0.000 1.002 272 E CA -0.159 56.294 56.400 0.089 0.000 0.952 272 E CB 0.711 30.409 29.700 -0.003 0.000 1.031 272 E HN -0.062 nan 8.360 nan 0.000 0.476 273 S N 1.616 117.428 115.700 0.188 0.000 2.359 273 S HA -0.259 4.211 4.470 -0.000 0.000 0.223 273 S C 2.035 176.738 174.600 0.171 0.000 1.039 273 S CA 2.228 60.550 58.200 0.202 0.000 1.042 273 S CB -0.346 62.986 63.200 0.219 0.000 0.915 273 S HN 0.656 nan 8.310 nan 0.000 0.439 274 H N -0.002 119.100 119.070 0.053 0.000 2.518 274 H HA 0.058 4.614 4.556 -0.000 0.000 0.294 274 H C 1.747 177.094 175.328 0.032 0.000 1.083 274 H CA 1.418 57.488 56.048 0.036 0.000 1.264 274 H CB -0.370 29.406 29.762 0.023 0.000 1.370 274 H HN 0.418 nan 8.280 nan 0.000 0.560 275 L N 0.188 121.173 121.223 -0.397 0.000 2.477 275 L HA 0.331 4.671 4.340 -0.000 0.000 0.220 275 L C 1.301 178.112 176.870 -0.098 0.000 1.106 275 L CA -0.097 54.561 54.840 -0.303 0.000 0.851 275 L CB 0.075 41.901 42.059 -0.390 0.000 0.994 275 L HN 0.344 nan 8.230 nan 0.000 0.462 276 A N 1.047 123.855 122.820 -0.021 0.000 2.388 276 A HA 0.584 4.904 4.320 -0.000 0.000 0.257 276 A C -0.469 177.162 177.584 0.079 0.000 1.095 276 A CA -0.030 52.048 52.037 0.069 0.000 0.791 276 A CB 0.312 19.383 19.000 0.118 0.000 1.029 276 A HN 0.191 nan 8.150 nan 0.000 0.489 277 L N 1.605 122.914 121.223 0.143 0.000 2.381 277 L HA 0.416 4.756 4.340 -0.000 0.000 0.274 277 L C 0.007 176.874 176.870 -0.006 0.000 0.988 277 L CA -0.330 54.522 54.840 0.018 0.000 0.824 277 L CB 1.952 44.039 42.059 0.046 0.000 1.263 277 L HN 0.932 nan 8.230 nan 0.000 0.410 278 E N 2.629 122.675 120.200 -0.256 0.000 2.216 278 E HA 0.553 4.903 4.350 -0.000 0.000 0.279 278 E C -1.423 174.697 176.600 -0.800 0.000 0.997 278 E CA -0.380 55.739 56.400 -0.468 0.000 0.817 278 E CB 1.160 30.609 29.700 -0.418 0.000 1.096 278 E HN 0.308 nan 8.360 nan 0.000 0.393 279 F N 1.392 120.919 119.950 -0.705 0.000 2.712 279 F HA 0.233 4.760 4.527 -0.000 0.000 0.367 279 F C 1.597 177.068 175.800 -0.549 0.000 1.132 279 F CA -0.728 56.870 58.000 -0.670 0.000 1.066 279 F CB 0.903 39.147 39.000 -1.260 0.000 1.416 279 F HN 0.582 nan 8.300 nan 0.000 0.515 280 E N 0.090 120.211 120.200 -0.132 0.000 2.051 280 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 280 E C 0.491 177.050 176.600 -0.069 0.000 0.991 280 E CA 1.931 58.280 56.400 -0.086 0.000 0.799 280 E CB 0.057 29.765 29.700 0.013 0.000 0.748 280 E HN 0.540 nan 8.360 nan 0.000 0.449 281 D N -1.204 119.226 120.400 0.050 0.000 2.433 281 D HA 0.142 4.782 4.640 -0.000 0.000 0.211 281 D C -0.134 176.330 176.300 0.274 0.000 1.114 281 D CA 0.084 54.183 54.000 0.166 0.000 0.837 281 D CB 0.571 41.536 40.800 0.276 0.000 0.984 281 D HN 0.157 nan 8.370 nan 0.000 0.505 282 F N -1.483 118.473 119.950 0.009 0.000 2.831 282 F HA 0.638 5.165 4.527 -0.000 0.000 0.318 282 F C -1.755 174.037 175.800 -0.013 0.000 1.174 282 F CA -1.497 56.555 58.000 0.088 0.000 0.918 282 F CB 0.875 40.120 39.000 0.409 0.000 1.364 282 F HN -0.373 nan 8.300 nan 0.000 0.475 283 F N 1.245 121.489 119.950 0.491 0.000 2.593 283 F HA 0.753 5.279 4.527 -0.000 0.000 0.320 283 F C -0.595 175.531 175.800 0.543 0.000 1.060 283 F CA -0.997 57.227 58.000 0.373 0.000 0.940 283 F CB 2.248 41.395 39.000 0.244 0.000 1.268 283 F HN 0.342 nan 8.300 nan 0.000 0.475 284 I N 3.190 124.130 120.570 0.617 0.000 2.466 284 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 284 I C -0.989 175.225 176.117 0.161 0.000 1.026 284 I CA -0.543 60.958 61.300 0.335 0.000 1.078 284 I CB 1.947 40.151 38.000 0.341 0.000 1.249 284 I HN 0.383 nan 8.210 nan 0.000 0.429 285 I N 6.402 126.977 120.570 0.009 0.000 2.307 285 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 285 I C 0.171 176.176 176.117 -0.186 0.000 1.021 285 I CA -0.481 60.788 61.300 -0.050 0.000 1.224 285 I CB 0.952 38.925 38.000 -0.046 0.000 1.376 285 I HN 0.527 nan 8.210 nan 0.000 0.470 286 Q N 6.888 126.566 119.800 -0.202 0.000 2.454 286 Q HA 0.216 4.556 4.340 -0.000 0.000 0.247 286 Q C -2.216 173.636 176.000 -0.247 0.000 1.028 286 Q CA -1.552 54.053 55.803 -0.329 0.000 0.910 286 Q CB 0.176 28.819 28.738 -0.158 0.000 1.276 286 Q HN 0.340 nan 8.270 nan 0.000 0.489 287 P HA -0.055 nan 4.420 nan 0.000 0.269 287 P C 0.110 177.310 177.300 -0.167 0.000 1.209 287 P CA 0.176 63.178 63.100 -0.164 0.000 0.776 287 P CB 0.606 32.191 31.700 -0.191 0.000 0.876 288 T N 1.213 115.687 114.554 -0.133 0.000 3.088 288 T HA 0.121 4.471 4.350 -0.000 0.000 0.259 288 T C 0.822 175.452 174.700 -0.116 0.000 1.122 288 T CA 0.093 62.131 62.100 -0.103 0.000 1.095 288 T CB -0.759 68.074 68.868 -0.058 0.000 0.930 288 T HN 0.340 nan 8.240 nan 0.000 0.508 289 I N -1.256 119.199 120.570 -0.192 0.000 2.822 289 I HA 0.675 4.845 4.170 -0.000 0.000 0.312 289 I C -0.577 175.299 176.117 -0.402 0.000 1.011 289 I CA -1.081 60.084 61.300 -0.225 0.000 1.105 289 I CB 2.143 40.040 38.000 -0.172 0.000 1.291 289 I HN -0.276 nan 8.210 nan 0.000 0.474 290 S N 2.991 118.523 115.700 -0.280 0.000 2.442 290 S HA 0.587 5.057 4.470 -0.000 0.000 0.297 290 S C -0.520 173.966 174.600 -0.189 0.000 1.131 290 S CA -0.451 57.594 58.200 -0.259 0.000 1.092 290 S CB 0.586 63.729 63.200 -0.096 0.000 0.998 290 S HN 0.348 nan 8.310 nan 0.000 0.478 291 F N 1.808 121.790 119.950 0.053 0.000 2.375 291 F HA 0.317 4.844 4.527 -0.000 0.000 0.313 291 F C 2.043 177.859 175.800 0.027 0.000 1.176 291 F CA -0.859 57.169 58.000 0.048 0.000 1.142 291 F CB 0.362 39.401 39.000 0.067 0.000 1.275 291 F HN 0.431 nan 8.300 nan 0.000 0.544 292 Q N -0.325 119.624 119.800 0.248 0.000 2.096 292 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 292 Q C 0.828 176.886 176.000 0.098 0.000 0.982 292 Q CA 1.499 57.374 55.803 0.119 0.000 0.850 292 Q CB -0.615 28.165 28.738 0.070 0.000 0.901 292 Q HN 0.592 nan 8.270 nan 0.000 0.422 293 T N 1.863 116.490 114.554 0.122 0.000 2.791 293 T HA 0.414 4.764 4.350 -0.000 0.000 0.288 293 T C -2.590 172.178 174.700 0.114 0.000 0.999 293 T CA -2.340 59.807 62.100 0.078 0.000 0.952 293 T CB 1.285 70.173 68.868 0.033 0.000 0.938 293 T HN -0.185 nan 8.240 nan 0.000 0.444 294 P HA 0.256 nan 4.420 nan 0.000 0.270 294 P C -0.814 176.468 177.300 -0.030 0.000 1.221 294 P CA -0.218 62.902 63.100 0.033 0.000 0.788 294 P CB 0.424 32.121 31.700 -0.005 0.000 0.904 295 K N 1.292 121.618 120.400 -0.124 0.000 2.498 295 K HA 0.341 4.661 4.320 -0.000 0.000 0.254 295 K C -1.325 174.976 176.600 -0.498 0.000 0.933 295 K CA -0.653 55.401 56.287 -0.387 0.000 0.806 295 K CB 1.891 34.031 32.500 -0.599 0.000 1.301 295 K HN 0.315 nan 8.250 nan 0.000 0.432 296 D N 1.598 121.684 120.400 -0.524 0.000 2.473 296 D HA 0.185 4.825 4.640 -0.000 0.000 0.226 296 D C -0.144 175.984 176.300 -0.287 0.000 1.089 296 D CA -0.346 53.468 54.000 -0.310 0.000 0.883 296 D CB 0.197 40.898 40.800 -0.166 0.000 1.029 296 D HN 0.324 nan 8.370 nan 0.000 0.517 297 Y N 1.196 121.538 120.300 0.070 0.000 2.578 297 Y HA -0.028 4.522 4.550 -0.000 0.000 0.297 297 Y C 2.524 178.618 175.900 0.324 0.000 1.176 297 Y CA 0.908 59.145 58.100 0.228 0.000 1.315 297 Y CB -0.317 38.265 38.460 0.204 0.000 1.031 297 Y HN 0.438 nan 8.280 nan 0.000 0.524 298 T N -2.585 112.153 114.554 0.306 0.000 3.035 298 T HA 0.030 4.380 4.350 -0.000 0.000 0.268 298 T C 0.449 175.346 174.700 0.330 0.000 1.109 298 T CA 0.597 62.839 62.100 0.236 0.000 1.119 298 T CB -0.240 68.683 68.868 0.091 0.000 0.900 298 T HN 0.145 nan 8.240 nan 0.000 0.503 299 L N 2.818 124.252 121.223 0.352 0.000 2.372 299 L HA 0.414 4.753 4.340 -0.000 0.000 0.273 299 L C 0.463 177.613 176.870 0.467 0.000 0.989 299 L CA -0.979 54.080 54.840 0.366 0.000 0.841 299 L CB 1.973 44.177 42.059 0.242 0.000 1.225 299 L HN 0.235 nan 8.230 nan 0.000 0.414 300 T N -1.456 113.329 114.554 0.386 0.000 2.766 300 T HA 0.141 4.491 4.350 -0.000 0.000 0.295 300 T C 1.132 175.834 174.700 0.003 0.000 1.024 300 T CA -0.616 61.592 62.100 0.179 0.000 1.018 300 T CB 1.012 69.897 68.868 0.028 0.000 1.002 300 T HN 0.372 nan 8.240 nan 0.000 0.532 301 K N 0.212 120.467 120.400 -0.243 0.000 2.442 301 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 301 K C 1.415 177.799 176.600 -0.360 0.000 1.044 301 K CA 0.669 56.800 56.287 -0.259 0.000 0.948 301 K CB -0.458 31.883 32.500 -0.266 0.000 0.762 301 K HN 0.594 nan 8.250 nan 0.000 0.472 302 L N 0.648 121.723 121.223 -0.247 0.000 2.685 302 L HA 0.106 4.446 4.340 -0.000 0.000 0.233 302 L C -0.345 176.494 176.870 -0.051 0.000 1.173 302 L CA -0.154 54.581 54.840 -0.174 0.000 0.961 302 L CB -0.472 41.538 42.059 -0.082 0.000 1.217 302 L HN 0.283 nan 8.230 nan 0.000 0.478 303 H N -0.790 118.336 119.070 0.093 0.000 2.820 303 H HA -0.168 4.387 4.556 -0.000 0.000 0.295 303 H C 0.123 175.537 175.328 0.144 0.000 1.187 303 H CA 0.551 56.668 56.048 0.114 0.000 1.144 303 H CB -1.721 28.088 29.762 0.078 0.000 1.354 303 H HN 0.548 nan 8.280 nan 0.000 0.395 304 E N 1.023 121.376 120.200 0.254 0.000 2.227 304 E HA 0.339 4.689 4.350 -0.000 0.000 0.282 304 E C 0.511 177.376 176.600 0.442 0.000 1.015 304 E CA -0.657 55.932 56.400 0.315 0.000 0.823 304 E CB 1.345 31.237 29.700 0.320 0.000 1.081 304 E HN 0.040 nan 8.360 nan 0.000 0.396 305 K N 1.526 122.109 120.400 0.306 0.000 2.183 305 K HA 0.456 4.776 4.320 -0.000 0.000 0.274 305 K C -0.514 176.005 176.600 -0.134 0.000 1.009 305 K CA -0.336 56.049 56.287 0.164 0.000 0.888 305 K CB 1.381 33.917 32.500 0.060 0.000 1.078 305 K HN 0.550 nan 8.250 nan 0.000 0.459 306 G N 2.745 111.247 108.800 -0.497 0.000 2.473 306 G HA2 0.531 4.491 3.960 -0.000 0.000 0.321 306 G HA3 0.531 4.491 3.960 -0.000 0.000 0.321 306 G C -1.464 173.094 174.900 -0.570 0.000 1.200 306 G CA -0.727 43.610 45.100 -1.272 0.000 0.963 306 G HN 0.673 nan 8.290 nan 0.000 0.483 307 Q N -0.088 119.411 119.800 -0.502 0.000 2.423 307 Q HA 0.533 4.873 4.340 -0.000 0.000 0.278 307 Q C -0.806 175.067 176.000 -0.211 0.000 1.097 307 Q CA -1.075 54.567 55.803 -0.268 0.000 0.809 307 Q CB 2.376 30.988 28.738 -0.210 0.000 1.391 307 Q HN 0.360 nan 8.270 nan 0.000 0.428 308 K N 0.626 120.953 120.400 -0.123 0.000 2.336 308 K HA 0.193 4.513 4.320 -0.000 0.000 0.262 308 K C 0.365 176.906 176.600 -0.100 0.000 0.992 308 K CA -0.106 56.136 56.287 -0.075 0.000 0.927 308 K CB 0.559 33.041 32.500 -0.031 0.000 0.956 308 K HN 0.540 nan 8.250 nan 0.000 0.495 309 V N -1.158 118.704 119.914 -0.087 0.000 3.336 309 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 309 V C 0.110 176.174 176.094 -0.050 0.000 1.088 309 V CA -1.053 61.145 62.300 -0.169 0.000 1.033 309 V CB 1.173 32.785 31.823 -0.352 0.000 1.181 309 V HN 0.824 nan 8.190 nan 0.000 0.449 310 A N 1.018 123.821 122.820 -0.028 0.000 2.462 310 A HA 0.479 4.799 4.320 -0.000 0.000 0.243 310 A C -1.168 176.493 177.584 0.129 0.000 1.076 310 A CA -0.744 51.332 52.037 0.064 0.000 0.773 310 A CB -0.444 18.614 19.000 0.097 0.000 1.010 310 A HN 0.845 nan 8.150 nan 0.000 0.493 311 P HA -0.171 nan 4.420 nan 0.000 0.218 311 P C 0.466 177.829 177.300 0.105 0.000 1.146 311 P CA 1.786 64.941 63.100 0.091 0.000 0.813 311 P CB 0.130 31.863 31.700 0.055 0.000 0.778 312 D N -2.629 117.842 120.400 0.118 0.000 2.402 312 D HA 0.002 4.642 4.640 -0.000 0.000 0.216 312 D C 0.190 176.570 176.300 0.134 0.000 1.128 312 D CA -0.581 53.480 54.000 0.102 0.000 0.833 312 D CB -0.619 40.227 40.800 0.077 0.000 0.971 312 D HN 0.086 nan 8.370 nan 0.000 0.503 313 F N 2.423 122.390 119.950 0.028 0.000 2.506 313 F HA 0.282 4.809 4.527 -0.000 0.000 0.351 313 F C 0.151 175.961 175.800 0.018 0.000 1.136 313 F CA -0.076 57.935 58.000 0.019 0.000 1.298 313 F CB 0.715 39.716 39.000 0.002 0.000 1.145 313 F HN -0.051 nan 8.300 nan 0.000 0.593 314 E N 5.508 125.056 120.200 -1.087 0.000 2.406 314 E HA 0.098 4.448 4.350 -0.000 0.000 0.297 314 E C -2.111 173.988 176.600 -0.835 0.000 0.917 314 E CA -0.611 55.330 56.400 -0.765 0.000 0.795 314 E CB 0.687 30.230 29.700 -0.262 0.000 1.285 314 E HN 0.767 nan 8.360 nan 0.000 0.400 315 Y N 3.945 123.758 120.300 -0.811 0.000 2.600 315 Y HA 0.332 4.882 4.550 -0.000 0.000 0.351 315 Y C -0.859 175.032 175.900 -0.015 0.000 1.042 315 Y CA -0.355 57.508 58.100 -0.394 0.000 1.333 315 Y CB 0.653 38.909 38.460 -0.341 0.000 1.172 315 Y HN 0.405 nan 8.280 nan 0.000 0.517 316 S N 1.655 117.486 115.700 0.220 0.000 2.607 316 S HA 0.106 4.576 4.470 -0.000 0.000 0.303 316 S C 0.774 175.350 174.600 -0.039 0.000 1.086 316 S CA -0.495 57.817 58.200 0.187 0.000 0.995 316 S CB 1.809 65.160 63.200 0.252 0.000 1.084 316 S HN 0.773 nan 8.310 nan 0.000 0.507 317 S N 0.933 116.370 115.700 -0.438 0.000 2.496 317 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 317 S C 1.561 175.865 174.600 -0.493 0.000 0.996 317 S CA 0.710 58.264 58.200 -1.075 0.000 0.927 317 S CB -0.546 61.949 63.200 -1.176 0.000 0.774 317 S HN 0.912 nan 8.310 nan 0.000 0.524 318 H N 2.787 121.668 119.070 -0.314 0.000 2.482 318 H HA 0.103 4.659 4.556 -0.000 0.000 0.286 318 H C 0.609 175.977 175.328 0.066 0.000 1.017 318 H CA 1.223 57.146 56.048 -0.209 0.000 1.322 318 H CB -0.570 28.806 29.762 -0.643 0.000 1.426 318 H HN 0.637 nan 8.280 nan 0.000 0.546 319 N N 0.819 119.118 118.700 -0.668 0.000 2.480 319 N HA 0.000 4.740 4.740 -0.000 0.000 0.281 319 N C -0.633 174.838 175.510 -0.065 0.000 1.381 319 N CA -0.449 52.359 53.050 -0.404 0.000 0.903 319 N CB -0.224 37.877 38.487 -0.643 0.000 1.274 319 N HN 0.078 nan 8.380 nan 0.000 0.505 320 N N 1.623 120.279 118.700 -0.074 0.000 2.525 320 N HA 0.019 4.759 4.740 -0.000 0.000 0.271 320 N C 0.873 176.460 175.510 0.129 0.000 1.194 320 N CA -0.051 52.975 53.050 -0.040 0.000 0.964 320 N CB 0.809 39.054 38.487 -0.403 0.000 1.126 320 N HN 0.383 nan 8.380 nan 0.000 0.452 321 N N 1.821 120.629 118.700 0.180 0.000 2.412 321 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 321 N C -0.619 175.037 175.510 0.245 0.000 1.101 321 N CA 0.529 53.718 53.050 0.231 0.000 0.881 321 N CB 0.346 38.939 38.487 0.177 0.000 0.969 321 N HN 0.558 nan 8.380 nan 0.000 0.459 322 Q N 0.041 119.919 119.800 0.131 0.000 2.333 322 Q HA 0.309 4.649 4.340 -0.000 0.000 0.268 322 Q C -1.653 174.308 176.000 -0.064 0.000 1.007 322 Q CA -0.547 55.329 55.803 0.121 0.000 0.810 322 Q CB 1.314 30.126 28.738 0.122 0.000 1.264 322 Q HN 0.204 nan 8.270 nan 0.000 0.452 323 W N 2.632 123.987 121.300 0.092 0.000 2.683 323 W HA 0.369 5.029 4.660 -0.000 0.000 0.329 323 W C -0.774 175.789 176.519 0.074 0.000 1.037 323 W CA -0.739 56.654 57.345 0.079 0.000 1.232 323 W CB 1.091 30.581 29.460 0.051 0.000 1.390 323 W HN 0.414 nan 8.180 nan 0.000 0.465 324 L N 3.940 125.312 121.223 0.249 0.000 2.477 324 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 324 L C 0.369 177.325 176.870 0.144 0.000 1.157 324 L CA 0.101 55.035 54.840 0.156 0.000 0.889 324 L CB 0.037 42.152 42.059 0.093 0.000 1.158 324 L HN 0.410 nan 8.230 nan 0.000 0.473 325 E N 7.762 128.024 120.200 0.102 0.000 2.324 325 E HA 0.071 4.421 4.350 -0.000 0.000 0.271 325 E C -1.548 175.071 176.600 0.033 0.000 1.028 325 E CA -1.228 55.215 56.400 0.072 0.000 0.890 325 E CB 0.343 30.077 29.700 0.057 0.000 1.004 325 E HN 0.531 nan 8.360 nan 0.000 0.431 326 P HA -0.242 nan 4.420 nan 0.000 0.218 326 P C 0.182 177.476 177.300 -0.009 0.000 1.146 326 P CA 1.397 64.497 63.100 0.000 0.000 0.820 326 P CB 0.380 32.086 31.700 0.010 0.000 0.778 327 D N -0.614 119.787 120.400 0.001 0.000 2.216 327 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 327 D C 1.773 178.071 176.300 -0.002 0.000 0.960 327 D CA 0.684 54.683 54.000 -0.001 0.000 0.861 327 D CB -0.595 40.208 40.800 0.005 0.000 0.985 327 D HN 0.174 nan 8.370 nan 0.000 0.493 328 D N 0.842 121.245 120.400 0.006 0.000 2.264 328 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 328 D C 2.151 178.446 176.300 -0.008 0.000 0.966 328 D CA 0.138 54.143 54.000 0.008 0.000 0.864 328 D CB 0.281 41.096 40.800 0.026 0.000 0.933 328 D HN 0.095 nan 8.370 nan 0.000 0.499 329 L N 0.586 121.791 121.223 -0.029 0.000 2.109 329 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 329 L C 2.253 179.087 176.870 -0.059 0.000 1.086 329 L CA 1.199 55.997 54.840 -0.071 0.000 0.760 329 L CB -0.556 41.425 42.059 -0.129 0.000 0.910 329 L HN 0.005 nan 8.230 nan 0.000 0.437 330 L N -0.515 120.685 121.223 -0.040 0.000 2.187 330 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 330 L C 2.379 179.238 176.870 -0.017 0.000 1.100 330 L CA 1.273 56.097 54.840 -0.027 0.000 0.765 330 L CB -0.671 41.378 42.059 -0.017 0.000 0.904 330 L HN 0.275 nan 8.230 nan 0.000 0.437 331 K N -0.083 120.310 120.400 -0.012 0.000 2.362 331 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 331 K C 1.830 178.427 176.600 -0.004 0.000 1.046 331 K CA 0.810 57.094 56.287 -0.004 0.000 0.952 331 K CB 0.080 32.581 32.500 0.002 0.000 0.753 331 K HN 0.348 nan 8.250 nan 0.000 0.466 332 L N -0.197 121.020 121.223 -0.011 0.000 2.265 332 L HA 0.096 4.436 4.340 -0.000 0.000 0.195 332 L C 0.817 177.682 176.870 -0.008 0.000 1.083 332 L CA -0.270 54.566 54.840 -0.006 0.000 0.798 332 L CB -0.309 41.744 42.059 -0.011 0.000 0.989 332 L HN 0.066 nan 8.230 nan 0.000 0.472 333 L N 0.000 121.208 121.223 -0.026 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 333 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502