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 3aq0_1_E DATA FIRST_RESID 8 DATA SEQUENCE LDPFSLVADE LSLLSNKLRE MVLAEVPKLA SAAEYFFKRG VQGKQFRSTI DATA SEQUENCE LLLMATALDX XXXXXXXXXX XXXXTSELRV RQRGIAEITE MIHVASLLHD DATA SEQUENCE DVLDDADTRR GVGSLNVVMG NKMSVLAGDF LLSRACGALA ALKNTEVVAL DATA SEQUENCE LATAVEHLVT GETMEITSST AARYSMDYYM QKTYYKTASL ISNSCKAVAV DATA SEQUENCE LTGQTAEVAV LAFEYGRNLG LAFQLIDDIL DFTGTSASLG KGSLSDIRHG DATA SEQUENCE VITAPILFAM EEFPQLREVV DQVAADPRNV DIALEYLGKS KGIQRARELA DATA SEQUENCE MEHANLAAAA IGSLPETDNE DVKRSRRALI DLTHRVITRN 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.875 176.870 0.008 0.000 1.165 8 L CA 0.000 54.846 54.840 0.010 0.000 0.813 8 L CB 0.000 42.069 42.059 0.016 0.000 0.961 9 D N 4.337 124.754 120.400 0.029 0.000 2.533 9 D HA 0.001 4.638 4.640 -0.005 0.000 0.236 9 D C -1.636 174.669 176.300 0.008 0.000 1.137 9 D CA -0.942 53.085 54.000 0.045 0.000 0.867 9 D CB 1.531 42.391 40.800 0.099 0.000 1.170 9 D HN 0.031 nan 8.370 nan 0.000 0.474 10 P HA -0.186 nan 4.420 nan 0.000 0.216 10 P C 1.451 178.595 177.300 -0.260 0.000 1.153 10 P CA 1.278 64.226 63.100 -0.253 0.000 0.858 10 P CB -0.125 31.292 31.700 -0.472 0.000 0.789 11 F N 0.739 120.691 119.950 0.004 0.000 2.259 11 F HA -0.073 4.451 4.527 -0.005 0.000 0.298 11 F C 2.550 178.368 175.800 0.030 0.000 1.088 11 F CA 1.361 59.375 58.000 0.023 0.000 1.358 11 F CB -1.342 37.682 39.000 0.040 0.000 1.040 11 F HN -0.082 nan 8.300 nan 0.000 0.505 12 S N 0.256 116.072 115.700 0.193 0.000 2.406 12 S HA -0.110 4.357 4.470 -0.005 0.000 0.228 12 S C 1.904 176.546 174.600 0.069 0.000 1.020 12 S CA 0.493 58.764 58.200 0.119 0.000 0.965 12 S CB -0.603 62.654 63.200 0.096 0.000 0.798 12 S HN 0.221 nan 8.310 nan 0.000 0.488 13 L N 1.307 122.553 121.223 0.039 0.000 2.187 13 L HA 0.059 4.396 4.340 -0.005 0.000 0.213 13 L C 1.830 178.710 176.870 0.016 0.000 1.100 13 L CA 1.392 56.239 54.840 0.011 0.000 0.765 13 L CB -0.223 41.823 42.059 -0.021 0.000 0.904 13 L HN 0.246 nan 8.230 nan 0.000 0.437 14 V N -1.844 118.089 119.914 0.032 0.000 3.432 14 V HA 0.288 4.405 4.120 -0.005 0.000 0.298 14 V C 1.972 178.104 176.094 0.063 0.000 1.464 14 V CA 0.662 62.983 62.300 0.035 0.000 1.046 14 V CB 0.621 32.457 31.823 0.021 0.000 0.887 14 V HN 0.399 nan 8.190 nan 0.000 0.441 15 A N -0.002 122.866 122.820 0.079 0.000 1.898 15 A HA -0.182 4.135 4.320 -0.005 0.000 0.216 15 A C 1.763 179.385 177.584 0.063 0.000 1.181 15 A CA 2.186 54.276 52.037 0.088 0.000 0.620 15 A CB -0.396 18.661 19.000 0.095 0.000 0.819 15 A HN 0.533 nan 8.150 nan 0.000 0.442 16 D N -0.649 119.780 120.400 0.049 0.000 2.117 16 D HA -0.148 4.489 4.640 -0.005 0.000 0.197 16 D C 1.901 178.223 176.300 0.037 0.000 0.987 16 D CA 1.545 55.568 54.000 0.039 0.000 0.829 16 D CB -0.271 40.547 40.800 0.030 0.000 0.961 16 D HN 0.703 nan 8.370 nan 0.000 0.460 17 E N -0.079 120.143 120.200 0.036 0.000 2.208 17 E HA -0.070 4.277 4.350 -0.005 0.000 0.193 17 E C 2.109 178.733 176.600 0.041 0.000 0.988 17 E CA 0.176 56.596 56.400 0.032 0.000 0.828 17 E CB 0.003 29.719 29.700 0.026 0.000 0.763 17 E HN 0.233 nan 8.360 nan 0.000 0.478 18 L N 0.215 121.470 121.223 0.054 0.000 2.083 18 L HA -0.157 4.180 4.340 -0.005 0.000 0.209 18 L C 2.620 179.527 176.870 0.062 0.000 1.083 18 L CA 0.956 55.836 54.840 0.066 0.000 0.752 18 L CB -0.311 41.800 42.059 0.087 0.000 0.899 18 L HN 0.180 nan 8.230 nan 0.000 0.433 19 S N -0.359 115.373 115.700 0.054 0.000 2.402 19 S HA -0.138 4.329 4.470 -0.005 0.000 0.229 19 S C 1.858 176.483 174.600 0.041 0.000 1.021 19 S CA 0.860 59.089 58.200 0.048 0.000 0.974 19 S CB -0.012 63.212 63.200 0.041 0.000 0.800 19 S HN 0.156 nan 8.310 nan 0.000 0.484 20 L N 1.105 122.349 121.223 0.035 0.000 1.994 20 L HA 0.017 4.354 4.340 -0.005 0.000 0.208 20 L C 2.095 178.983 176.870 0.029 0.000 1.071 20 L CA 1.327 56.184 54.840 0.028 0.000 0.745 20 L CB -0.920 41.152 42.059 0.023 0.000 0.892 20 L HN 0.289 nan 8.230 nan 0.000 0.431 21 L N -1.045 120.201 121.223 0.037 0.000 2.081 21 L HA -0.220 4.117 4.340 -0.005 0.000 0.212 21 L C 2.580 179.480 176.870 0.050 0.000 1.080 21 L CA 1.585 56.449 54.840 0.041 0.000 0.754 21 L CB -1.099 40.992 42.059 0.053 0.000 0.893 21 L HN 0.240 nan 8.230 nan 0.000 0.433 22 S N -0.685 115.054 115.700 0.065 0.000 2.368 22 S HA -0.122 4.345 4.470 -0.005 0.000 0.224 22 S C 1.763 176.397 174.600 0.057 0.000 1.029 22 S CA 1.002 59.254 58.200 0.087 0.000 0.988 22 S CB -0.319 62.935 63.200 0.090 0.000 0.838 22 S HN 0.486 nan 8.310 nan 0.000 0.462 23 N N 1.413 120.135 118.700 0.037 0.000 2.084 23 N HA -0.078 4.659 4.740 -0.005 0.000 0.190 23 N C 1.741 177.252 175.510 0.001 0.000 1.030 23 N CA 1.135 54.197 53.050 0.021 0.000 0.849 23 N CB -0.340 38.158 38.487 0.018 0.000 1.012 23 N HN 0.231 nan 8.380 nan 0.000 0.423 24 K N 1.011 121.409 120.400 -0.003 0.000 2.032 24 K HA -0.032 4.285 4.320 -0.005 0.000 0.209 24 K C 1.804 178.370 176.600 -0.056 0.000 1.048 24 K CA 0.628 56.902 56.287 -0.020 0.000 0.927 24 K CB -0.505 31.988 32.500 -0.012 0.000 0.712 24 K HN -0.027 nan 8.250 nan 0.000 0.441 25 L N 1.158 122.338 121.223 -0.071 0.000 2.079 25 L HA -0.140 4.197 4.340 -0.005 0.000 0.210 25 L C 2.117 178.832 176.870 -0.259 0.000 1.081 25 L CA 1.699 56.421 54.840 -0.197 0.000 0.752 25 L CB -0.755 41.201 42.059 -0.172 0.000 0.896 25 L HN 0.226 nan 8.230 nan 0.000 0.433 26 R N -0.817 119.614 120.500 -0.115 0.000 2.092 26 R HA -0.131 4.206 4.340 -0.005 0.000 0.231 26 R C 2.073 178.341 176.300 -0.053 0.000 1.119 26 R CA 1.070 57.129 56.100 -0.067 0.000 0.970 26 R CB -0.126 30.176 30.300 0.003 0.000 0.864 26 R HN 0.480 nan 8.270 nan 0.000 0.440 27 E N 0.327 120.499 120.200 -0.045 0.000 2.072 27 E HA -0.159 4.188 4.350 -0.005 0.000 0.191 27 E C 1.941 178.522 176.600 -0.031 0.000 0.985 27 E CA 1.187 57.571 56.400 -0.027 0.000 0.801 27 E CB 0.018 29.706 29.700 -0.021 0.000 0.750 27 E HN 0.314 nan 8.360 nan 0.000 0.452 28 M N 0.071 119.629 119.600 -0.070 0.000 2.319 28 M HA -0.085 4.392 4.480 -0.005 0.000 0.265 28 M C 1.820 178.089 176.300 -0.051 0.000 1.068 28 M CA 0.775 56.031 55.300 -0.074 0.000 1.118 28 M CB 0.437 32.967 32.600 -0.116 0.000 1.395 28 M HN -0.028 nan 8.290 nan 0.000 0.435 29 V N -0.001 119.881 119.914 -0.053 0.000 3.650 29 V HA 0.064 4.181 4.120 -0.005 0.000 0.271 29 V C 0.596 176.834 176.094 0.241 0.000 1.281 29 V CA 0.021 62.370 62.300 0.083 0.000 1.120 29 V CB -0.162 31.597 31.823 -0.107 0.000 0.856 29 V HN 0.239 nan 8.190 nan 0.000 0.443 30 L N 1.998 123.296 121.223 0.124 0.000 2.513 30 L HA 0.431 4.768 4.340 -0.005 0.000 0.272 30 L C 0.403 177.364 176.870 0.152 0.000 1.187 30 L CA 0.375 55.272 54.840 0.094 0.000 0.895 30 L CB 0.212 42.299 42.059 0.047 0.000 1.147 30 L HN 0.202 nan 8.230 nan 0.000 0.483 31 A N 4.237 127.067 122.820 0.017 0.000 2.350 31 A HA 0.577 4.894 4.320 -0.005 0.000 0.318 31 A C 0.737 178.296 177.584 -0.043 0.000 1.132 31 A CA -0.422 51.579 52.037 -0.059 0.000 0.811 31 A CB 0.733 19.440 19.000 -0.488 0.000 1.313 31 A HN 0.829 nan 8.150 nan 0.000 0.454 32 E N 0.113 120.301 120.200 -0.020 0.000 2.158 32 E HA 0.020 4.367 4.350 -0.005 0.000 0.191 32 E C -0.152 176.426 176.600 -0.036 0.000 0.982 32 E CA 0.680 57.072 56.400 -0.012 0.000 0.823 32 E CB -0.275 29.430 29.700 0.009 0.000 0.766 32 E HN 0.294 nan 8.360 nan 0.000 0.468 33 V N 3.388 123.263 119.914 -0.067 0.000 2.406 33 V HA 0.049 4.166 4.120 -0.005 0.000 0.272 33 V C -1.586 174.458 176.094 -0.084 0.000 1.043 33 V CA -1.326 60.933 62.300 -0.068 0.000 0.915 33 V CB 1.247 33.028 31.823 -0.069 0.000 0.988 33 V HN -0.066 nan 8.190 nan 0.000 0.466 34 P HA -0.186 nan 4.420 nan 0.000 0.216 34 P C 1.625 178.886 177.300 -0.066 0.000 1.154 34 P CA 1.327 64.395 63.100 -0.054 0.000 0.865 34 P CB 0.330 32.008 31.700 -0.037 0.000 0.789 35 K N -1.104 119.254 120.400 -0.070 0.000 2.025 35 K HA -0.113 4.204 4.320 -0.005 0.000 0.207 35 K C 1.947 178.484 176.600 -0.105 0.000 1.049 35 K CA 0.902 57.145 56.287 -0.074 0.000 0.933 35 K CB -0.793 31.668 32.500 -0.065 0.000 0.714 35 K HN -0.039 nan 8.250 nan 0.000 0.438 36 L N 0.640 121.776 121.223 -0.145 0.000 2.093 36 L HA -0.057 4.280 4.340 -0.005 0.000 0.208 36 L C 2.033 178.739 176.870 -0.274 0.000 1.085 36 L CA 1.865 56.563 54.840 -0.238 0.000 0.755 36 L CB -0.679 41.183 42.059 -0.328 0.000 0.904 36 L HN 0.179 nan 8.230 nan 0.000 0.435 37 A N -1.532 121.164 122.820 -0.208 0.000 1.883 37 A HA -0.215 4.102 4.320 -0.005 0.000 0.217 37 A C 2.432 179.980 177.584 -0.061 0.000 1.186 37 A CA 2.063 54.016 52.037 -0.140 0.000 0.624 37 A CB -1.070 17.878 19.000 -0.086 0.000 0.822 37 A HN 0.488 nan 8.150 nan 0.000 0.444 38 S N -0.500 115.172 115.700 -0.047 0.000 2.370 38 S HA -0.092 4.375 4.470 -0.005 0.000 0.226 38 S C 2.269 176.883 174.600 0.024 0.000 1.033 38 S CA 1.396 59.595 58.200 -0.002 0.000 1.011 38 S CB -0.422 62.772 63.200 -0.010 0.000 0.852 38 S HN 0.801 nan 8.310 nan 0.000 0.457 39 A N 1.185 123.984 122.820 -0.034 0.000 1.872 39 A HA 0.266 4.583 4.320 -0.005 0.000 0.214 39 A C 2.338 179.948 177.584 0.043 0.000 1.187 39 A CA 1.487 53.496 52.037 -0.047 0.000 0.614 39 A CB -1.066 17.878 19.000 -0.093 0.000 0.826 39 A HN 0.507 nan 8.150 nan 0.000 0.442 40 A N -0.589 122.257 122.820 0.043 0.000 1.972 40 A HA -0.138 4.179 4.320 -0.005 0.000 0.219 40 A C 1.873 179.663 177.584 0.343 0.000 1.169 40 A CA 1.910 54.066 52.037 0.198 0.000 0.635 40 A CB -0.342 18.721 19.000 0.104 0.000 0.810 40 A HN 0.558 nan 8.150 nan 0.000 0.446 41 E N -2.382 117.956 120.200 0.230 0.000 2.474 41 E HA 0.087 4.435 4.350 -0.005 0.000 0.195 41 E C 1.212 177.938 176.600 0.210 0.000 1.039 41 E CA -0.224 56.340 56.400 0.274 0.000 0.881 41 E CB -0.193 29.587 29.700 0.133 0.000 0.970 41 E HN 0.673 nan 8.360 nan 0.000 0.486 42 Y N 0.078 120.352 120.300 -0.042 0.000 2.070 42 Y HA -0.198 4.349 4.550 -0.005 0.000 0.280 42 Y C 0.311 175.995 175.900 -0.360 0.000 1.148 42 Y CA 1.387 59.317 58.100 -0.284 0.000 1.125 42 Y CB -0.046 38.103 38.460 -0.518 0.000 0.975 42 Y HN -0.091 nan 8.280 nan 0.000 0.492 43 F N -1.191 118.808 119.950 0.082 0.000 2.408 43 F HA 0.182 4.707 4.527 -0.003 0.000 0.303 43 F C 0.577 176.279 175.800 -0.163 0.000 1.268 43 F CA -0.118 57.772 58.000 -0.184 0.000 1.218 43 F CB -0.329 38.485 39.000 -0.309 0.000 1.283 43 F HN 0.133 nan 8.300 nan 0.000 0.545 44 F N -2.683 117.387 119.950 0.200 0.000 2.611 44 F HA -0.300 4.223 4.527 -0.006 0.000 0.542 44 F C 0.700 176.525 175.800 0.042 0.000 0.522 44 F CA 0.214 58.276 58.000 0.103 0.000 0.997 44 F CB -1.928 37.134 39.000 0.103 0.000 1.739 44 F HN 0.248 nan 8.300 nan 0.000 0.263 45 K N 2.303 122.781 120.400 0.130 0.000 2.295 45 K HA 0.373 4.690 4.320 -0.005 0.000 0.270 45 K C 0.443 177.062 176.600 0.031 0.000 1.011 45 K CA -0.650 55.661 56.287 0.041 0.000 0.953 45 K CB 0.365 32.827 32.500 -0.064 0.000 0.956 45 K HN 0.125 nan 8.250 nan 0.000 0.477 46 R N 0.758 121.272 120.500 0.025 0.000 2.504 46 R HA -0.046 4.291 4.340 -0.005 0.000 0.291 46 R C 1.020 177.318 176.300 -0.004 0.000 0.974 46 R CA 1.106 57.217 56.100 0.018 0.000 1.077 46 R CB -0.188 30.120 30.300 0.014 0.000 0.926 46 R HN 1.055 nan 8.270 nan 0.000 0.407 47 G N 1.272 110.073 108.800 0.001 0.000 2.195 47 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.246 47 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.246 47 G C 0.362 175.253 174.900 -0.015 0.000 0.984 47 G CA 0.115 45.208 45.100 -0.011 0.000 0.633 47 G HN 0.486 nan 8.290 nan 0.000 0.525 48 V N -0.399 119.510 119.914 -0.007 0.000 3.329 48 V HA 0.217 4.334 4.120 -0.005 0.000 0.317 48 V C 1.548 177.672 176.094 0.051 0.000 1.495 48 V CA 0.860 63.172 62.300 0.020 0.000 1.105 48 V CB 0.520 32.324 31.823 -0.031 0.000 0.985 48 V HN 0.343 nan 8.190 nan 0.000 0.475 49 Q N 1.651 121.466 119.800 0.025 0.000 2.435 49 Q HA 0.457 4.794 4.340 -0.005 0.000 0.207 49 Q C 1.429 177.406 176.000 -0.038 0.000 0.956 49 Q CA 0.940 56.752 55.803 0.015 0.000 0.917 49 Q CB 0.039 28.823 28.738 0.076 0.000 0.997 49 Q HN 0.757 nan 8.270 nan 0.000 0.497 50 G N 1.065 109.834 108.800 -0.052 0.000 2.741 50 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.222 50 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.222 50 G C -1.114 173.699 174.900 -0.144 0.000 1.364 50 G CA -0.603 44.432 45.100 -0.108 0.000 0.866 50 G HN 0.203 nan 8.290 nan 0.000 0.555 51 K N 0.501 120.729 120.400 -0.288 0.000 2.339 51 K HA 0.300 4.617 4.320 -0.005 0.000 0.286 51 K C 0.562 176.946 176.600 -0.361 0.000 1.050 51 K CA 0.015 56.024 56.287 -0.463 0.000 0.956 51 K CB 0.924 32.748 32.500 -1.126 0.000 0.990 51 K HN 0.520 nan 8.250 nan 0.000 0.475 52 Q N 2.754 122.507 119.800 -0.078 0.000 2.894 52 Q HA 0.079 4.416 4.340 -0.005 0.000 0.358 52 Q C 0.146 176.256 176.000 0.184 0.000 1.155 52 Q CA -0.292 55.533 55.803 0.036 0.000 0.960 52 Q CB 0.057 28.846 28.738 0.085 0.000 1.428 52 Q HN 0.568 nan 8.270 nan 0.000 0.437 53 F N 0.429 120.359 119.950 -0.033 0.000 2.171 53 F HA -0.135 4.390 4.527 -0.004 0.000 0.300 53 F C 2.029 177.777 175.800 -0.087 0.000 1.090 53 F CA 1.110 59.084 58.000 -0.044 0.000 1.293 53 F CB -0.264 38.634 39.000 -0.170 0.000 1.013 53 F HN 0.262 nan 8.300 nan 0.000 0.486 54 R N -0.140 120.393 120.500 0.055 0.000 2.070 54 R HA -0.118 4.219 4.340 -0.005 0.000 0.233 54 R C 2.400 178.715 176.300 0.026 0.000 1.137 54 R CA 1.732 57.822 56.100 -0.017 0.000 0.945 54 R CB -0.779 29.460 30.300 -0.102 0.000 0.845 54 R HN 0.108 nan 8.270 nan 0.000 0.430 55 S N 0.117 115.845 115.700 0.048 0.000 2.370 55 S HA -0.155 4.312 4.470 -0.005 0.000 0.226 55 S C 1.959 176.596 174.600 0.060 0.000 1.033 55 S CA 1.916 60.151 58.200 0.058 0.000 1.011 55 S CB -0.367 62.879 63.200 0.075 0.000 0.852 55 S HN 0.413 nan 8.310 nan 0.000 0.457 56 T N 2.326 116.935 114.554 0.091 0.000 2.708 56 T HA -0.041 4.307 4.350 -0.005 0.000 0.266 56 T C 1.716 176.422 174.700 0.009 0.000 1.037 56 T CA 1.106 63.249 62.100 0.071 0.000 1.146 56 T CB -0.392 68.559 68.868 0.139 0.000 0.865 56 T HN 0.169 nan 8.240 nan 0.000 0.435 57 I N 1.072 121.651 120.570 0.015 0.000 2.226 57 I HA -0.072 4.095 4.170 -0.005 0.000 0.245 57 I C 2.238 178.360 176.117 0.008 0.000 1.100 57 I CA 0.866 62.175 61.300 0.016 0.000 1.374 57 I CB -0.816 37.217 38.000 0.056 0.000 1.057 57 I HN 0.219 nan 8.210 nan 0.000 0.413 58 L N -0.885 120.347 121.223 0.015 0.000 2.046 58 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 58 L C 2.453 179.321 176.870 -0.004 0.000 1.077 58 L CA 1.178 56.024 54.840 0.010 0.000 0.747 58 L CB -0.553 41.517 42.059 0.019 0.000 0.896 58 L HN 0.225 nan 8.230 nan 0.000 0.432 59 L N -0.631 120.592 121.223 -0.001 0.000 2.056 59 L HA -0.209 4.128 4.340 -0.005 0.000 0.207 59 L C 2.489 179.341 176.870 -0.030 0.000 1.078 59 L CA 1.126 55.962 54.840 -0.007 0.000 0.749 59 L CB -0.452 41.611 42.059 0.007 0.000 0.901 59 L HN 0.284 nan 8.230 nan 0.000 0.433 60 L N -1.166 120.027 121.223 -0.050 0.000 2.093 60 L HA -0.217 4.120 4.340 -0.005 0.000 0.208 60 L C 2.616 179.425 176.870 -0.101 0.000 1.085 60 L CA 0.801 55.591 54.840 -0.083 0.000 0.755 60 L CB -0.394 41.595 42.059 -0.116 0.000 0.904 60 L HN 0.303 nan 8.230 nan 0.000 0.435 61 M N 0.447 119.989 119.600 -0.097 0.000 2.086 61 M HA -0.144 4.333 4.480 -0.005 0.000 0.261 61 M C 2.350 178.610 176.300 -0.066 0.000 1.067 61 M CA 2.061 57.299 55.300 -0.104 0.000 1.116 61 M CB -0.512 32.046 32.600 -0.070 0.000 1.348 61 M HN 0.175 nan 8.290 nan 0.000 0.407 62 A N -1.254 121.542 122.820 -0.041 0.000 1.917 62 A HA -0.193 4.124 4.320 -0.005 0.000 0.219 62 A C 2.200 179.764 177.584 -0.033 0.000 1.182 62 A CA 2.464 54.485 52.037 -0.027 0.000 0.633 62 A CB -1.441 17.550 19.000 -0.016 0.000 0.819 62 A HN 0.598 nan 8.150 nan 0.000 0.448 63 T N -0.155 114.374 114.554 -0.041 0.000 2.985 63 T HA 0.174 4.521 4.350 -0.005 0.000 0.266 63 T C 2.074 176.743 174.700 -0.051 0.000 1.076 63 T CA 1.020 63.096 62.100 -0.040 0.000 1.135 63 T CB -0.237 68.607 68.868 -0.040 0.000 0.890 63 T HN 0.575 nan 8.240 nan 0.000 0.480 64 A N 0.639 123.416 122.820 -0.071 0.000 2.067 64 A HA 0.253 4.570 4.320 -0.005 0.000 0.219 64 A C 1.177 178.723 177.584 -0.063 0.000 1.158 64 A CA 0.749 52.736 52.037 -0.083 0.000 0.661 64 A CB -0.362 18.559 19.000 -0.131 0.000 0.801 64 A HN 0.420 nan 8.150 nan 0.000 0.452 65 L N -1.023 120.171 121.223 -0.049 0.000 2.687 65 L HA 0.508 4.845 4.340 -0.005 0.000 0.252 65 L C -0.014 176.842 176.870 -0.024 0.000 1.115 65 L CA -0.556 54.264 54.840 -0.033 0.000 0.893 65 L CB 0.582 42.626 42.059 -0.025 0.000 1.670 65 L HN 0.525 nan 8.230 nan 0.000 0.531 83 S N 0.173 115.873 115.700 -0.001 0.000 2.584 83 S HA 0.260 4.727 4.470 -0.005 0.000 0.270 83 S C 1.005 175.604 174.600 -0.001 0.000 1.346 83 S CA -0.360 57.839 58.200 -0.001 0.000 1.018 83 S CB 0.571 63.769 63.200 -0.002 0.000 0.899 83 S HN 0.730 nan 8.310 nan 0.000 0.542 84 E N 0.136 120.335 120.200 -0.001 0.000 2.106 84 E HA -0.113 4.234 4.350 -0.005 0.000 0.192 84 E C 1.795 178.394 176.600 -0.001 0.000 0.984 84 E CA 0.899 57.298 56.400 -0.001 0.000 0.806 84 E CB -0.395 29.304 29.700 -0.002 0.000 0.750 84 E HN 0.731 nan 8.360 nan 0.000 0.458 85 L N 1.252 122.474 121.223 -0.002 0.000 2.013 85 L HA -0.210 4.127 4.340 -0.005 0.000 0.212 85 L C 2.443 179.313 176.870 -0.001 0.000 1.073 85 L CA 1.842 56.681 54.840 -0.001 0.000 0.753 85 L CB -0.365 41.693 42.059 -0.002 0.000 0.890 85 L HN -0.086 nan 8.230 nan 0.000 0.432 86 R N -0.713 119.786 120.500 -0.001 0.000 2.073 86 R HA -0.112 4.225 4.340 -0.005 0.000 0.234 86 R C 2.153 178.454 176.300 0.001 0.000 1.134 86 R CA 1.875 57.975 56.100 -0.001 0.000 0.952 86 R CB -0.923 29.376 30.300 -0.001 0.000 0.850 86 R HN 0.372 nan 8.270 nan 0.000 0.433 87 V N 0.549 120.464 119.914 0.001 0.000 2.332 87 V HA -0.290 3.828 4.120 -0.005 0.000 0.248 87 V C 2.249 178.344 176.094 0.001 0.000 1.055 87 V CA 2.261 64.561 62.300 0.001 0.000 1.038 87 V CB -0.439 31.384 31.823 -0.000 0.000 0.651 87 V HN 0.336 nan 8.190 nan 0.000 0.450 88 R N -0.681 119.819 120.500 0.000 0.000 2.115 88 R HA -0.106 4.231 4.340 -0.005 0.000 0.226 88 R C 2.402 178.704 176.300 0.004 0.000 1.100 88 R CA 1.100 57.201 56.100 0.001 0.000 0.980 88 R CB -0.238 30.062 30.300 0.000 0.000 0.875 88 R HN 0.592 nan 8.270 nan 0.000 0.445 89 Q N 0.030 119.832 119.800 0.004 0.000 2.083 89 Q HA -0.069 4.268 4.340 -0.005 0.000 0.198 89 Q C 2.046 178.051 176.000 0.009 0.000 0.969 89 Q CA 1.189 56.995 55.803 0.006 0.000 0.838 89 Q CB 0.070 28.810 28.738 0.003 0.000 0.900 89 Q HN 0.246 nan 8.270 nan 0.000 0.436 90 R N -0.120 120.385 120.500 0.008 0.000 2.105 90 R HA -0.126 4.211 4.340 -0.005 0.000 0.239 90 R C 2.358 178.665 176.300 0.012 0.000 1.135 90 R CA 1.197 57.304 56.100 0.012 0.000 0.967 90 R CB -0.610 29.696 30.300 0.010 0.000 0.861 90 R HN 0.337 nan 8.270 nan 0.000 0.442 91 G N 1.772 110.576 108.800 0.006 0.000 2.469 91 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.219 91 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.219 91 G C 1.364 176.269 174.900 0.008 0.000 1.150 91 G CA 0.645 45.747 45.100 0.003 0.000 0.763 91 G HN 0.095 nan 8.290 nan 0.000 0.561 92 I N 1.830 122.407 120.570 0.012 0.000 2.226 92 I HA -0.140 4.027 4.170 -0.005 0.000 0.245 92 I C 3.258 179.390 176.117 0.025 0.000 1.100 92 I CA 1.173 62.483 61.300 0.018 0.000 1.374 92 I CB -1.327 36.684 38.000 0.019 0.000 1.057 92 I HN 0.275 nan 8.210 nan 0.000 0.413 93 A N 0.534 123.370 122.820 0.026 0.000 1.902 93 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 93 A C 2.249 179.864 177.584 0.050 0.000 1.181 93 A CA 1.694 53.753 52.037 0.036 0.000 0.623 93 A CB -0.604 18.418 19.000 0.036 0.000 0.818 93 A HN 0.476 nan 8.150 nan 0.000 0.443 94 E N -0.291 119.932 120.200 0.040 0.000 2.051 94 E HA -0.156 4.191 4.350 -0.005 0.000 0.192 94 E C 1.851 178.480 176.600 0.047 0.000 0.991 94 E CA 1.346 57.770 56.400 0.039 0.000 0.799 94 E CB -0.330 29.372 29.700 0.004 0.000 0.748 94 E HN 0.678 nan 8.360 nan 0.000 0.449 95 I N 1.023 121.611 120.570 0.030 0.000 2.208 95 I HA -0.301 3.866 4.170 -0.005 0.000 0.245 95 I C 2.340 178.493 176.117 0.060 0.000 1.097 95 I CA 1.252 62.571 61.300 0.031 0.000 1.363 95 I CB -0.329 37.680 38.000 0.014 0.000 1.051 95 I HN 0.134 nan 8.210 nan 0.000 0.413 96 T N -0.504 114.087 114.554 0.061 0.000 2.746 96 T HA -0.192 4.155 4.350 -0.005 0.000 0.267 96 T C 1.811 176.583 174.700 0.121 0.000 1.039 96 T CA 1.360 63.501 62.100 0.068 0.000 1.142 96 T CB -0.161 68.730 68.868 0.038 0.000 0.866 96 T HN 0.241 nan 8.240 nan 0.000 0.444 97 E N 0.898 121.190 120.200 0.154 0.000 2.072 97 E HA 0.029 4.376 4.350 -0.005 0.000 0.191 97 E C 2.170 178.975 176.600 0.341 0.000 0.985 97 E CA 1.011 57.562 56.400 0.253 0.000 0.801 97 E CB -0.268 29.609 29.700 0.295 0.000 0.750 97 E HN 0.460 nan 8.360 nan 0.000 0.452 98 M N -0.399 119.389 119.600 0.313 0.000 2.108 98 M HA -0.161 4.316 4.480 -0.005 0.000 0.261 98 M C 2.098 178.534 176.300 0.226 0.000 1.066 98 M CA 1.312 56.815 55.300 0.338 0.000 1.107 98 M CB -0.327 32.364 32.600 0.153 0.000 1.356 98 M HN 0.146 nan 8.290 nan 0.000 0.406 99 I N -1.004 119.659 120.570 0.156 0.000 2.315 99 I HA -0.294 3.873 4.170 -0.005 0.000 0.248 99 I C 2.547 178.739 176.117 0.126 0.000 1.117 99 I CA 1.294 62.662 61.300 0.112 0.000 1.404 99 I CB -0.544 37.503 38.000 0.078 0.000 1.071 99 I HN 0.317 nan 8.210 nan 0.000 0.419 100 H N 0.782 119.879 119.070 0.046 0.000 2.326 100 H HA -0.107 4.446 4.556 -0.004 0.000 0.301 100 H C 2.132 177.446 175.328 -0.024 0.000 1.081 100 H CA 1.860 57.908 56.048 -0.001 0.000 1.334 100 H CB -0.287 29.462 29.762 -0.021 0.000 1.385 100 H HN 0.012 nan 8.280 nan 0.000 0.504 101 V N 0.979 120.803 119.914 -0.151 0.000 2.332 101 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 101 V C 2.767 178.811 176.094 -0.084 0.000 1.055 101 V CA 1.718 63.864 62.300 -0.256 0.000 1.038 101 V CB -1.357 30.321 31.823 -0.241 0.000 0.651 101 V HN 0.700 nan 8.190 nan 0.000 0.450 102 A N -0.803 122.056 122.820 0.065 0.000 1.908 102 A HA -0.250 4.067 4.320 -0.005 0.000 0.218 102 A C 2.501 180.175 177.584 0.149 0.000 1.181 102 A CA 2.218 54.345 52.037 0.149 0.000 0.627 102 A CB -0.886 18.215 19.000 0.168 0.000 0.818 102 A HN 0.466 nan 8.150 nan 0.000 0.445 103 S N -0.322 115.402 115.700 0.040 0.000 2.378 103 S HA -0.218 4.250 4.470 -0.005 0.000 0.229 103 S C 1.828 176.416 174.600 -0.020 0.000 1.052 103 S CA 1.923 60.125 58.200 0.003 0.000 1.084 103 S CB -0.531 62.642 63.200 -0.045 0.000 0.950 103 S HN 0.524 nan 8.310 nan 0.000 0.440 104 L N 0.833 121.960 121.223 -0.159 0.000 2.093 104 L HA -0.060 4.277 4.340 -0.005 0.000 0.208 104 L C 2.252 179.070 176.870 -0.086 0.000 1.085 104 L CA 0.741 55.461 54.840 -0.201 0.000 0.755 104 L CB -0.610 41.183 42.059 -0.443 0.000 0.904 104 L HN 0.303 nan 8.230 nan 0.000 0.435 105 L N -0.883 120.326 121.223 -0.022 0.000 1.989 105 L HA -0.249 4.088 4.340 -0.005 0.000 0.211 105 L C 2.800 179.634 176.870 -0.060 0.000 1.071 105 L CA 1.391 56.231 54.840 0.000 0.000 0.749 105 L CB -0.987 41.080 42.059 0.014 0.000 0.890 105 L HN 0.380 nan 8.230 nan 0.000 0.431 106 H N -0.775 118.293 119.070 -0.003 0.000 2.357 106 H HA -0.186 4.368 4.556 -0.004 0.000 0.301 106 H C 1.836 177.157 175.328 -0.011 0.000 1.082 106 H CA 1.997 58.043 56.048 -0.003 0.000 1.342 106 H CB -0.021 29.741 29.762 -0.000 0.000 1.389 106 H HN 0.394 nan 8.280 nan 0.000 0.511 107 D N 0.449 120.902 120.400 0.088 0.000 2.178 107 D HA -0.117 4.520 4.640 -0.005 0.000 0.202 107 D C 1.484 177.795 176.300 0.018 0.000 0.974 107 D CA 0.847 54.871 54.000 0.041 0.000 0.841 107 D CB 0.010 40.818 40.800 0.013 0.000 0.953 107 D HN 0.168 nan 8.370 nan 0.000 0.478 108 D N -0.652 119.749 120.400 0.002 0.000 2.219 108 D HA -0.081 4.556 4.640 -0.005 0.000 0.205 108 D C 2.149 178.444 176.300 -0.008 0.000 0.970 108 D CA 0.377 54.375 54.000 -0.002 0.000 0.851 108 D CB 0.090 40.892 40.800 0.003 0.000 0.943 108 D HN 0.185 nan 8.370 nan 0.000 0.488 109 V N 0.975 120.881 119.914 -0.013 0.000 2.283 109 V HA -0.100 4.017 4.120 -0.005 0.000 0.243 109 V C 1.503 177.597 176.094 -0.000 0.000 1.039 109 V CA 0.634 62.922 62.300 -0.019 0.000 1.016 109 V CB -0.339 31.462 31.823 -0.036 0.000 0.650 109 V HN 0.102 nan 8.190 nan 0.000 0.449 110 L N 0.826 122.061 121.223 0.019 0.000 2.483 110 L HA 0.077 4.414 4.340 -0.005 0.000 0.277 110 L C 1.094 177.970 176.870 0.010 0.000 1.248 110 L CA 0.342 55.195 54.840 0.021 0.000 0.825 110 L CB -0.288 41.792 42.059 0.036 0.000 1.096 110 L HN 0.324 nan 8.230 nan 0.000 0.512 111 D N -0.732 119.672 120.400 0.005 0.000 3.079 111 D HA -0.181 4.456 4.640 -0.005 0.000 0.214 111 D C -0.270 176.018 176.300 -0.020 0.000 1.145 111 D CA 1.226 55.225 54.000 -0.003 0.000 0.958 111 D CB -1.477 39.332 40.800 0.015 0.000 1.117 111 D HN 0.827 nan 8.370 nan 0.000 0.416 112 D N -0.526 119.861 120.400 -0.021 0.000 8.243 112 D HA 0.068 4.706 4.640 -0.005 0.000 0.131 112 D C 0.523 176.807 176.300 -0.027 0.000 1.185 112 D CA 1.351 55.335 54.000 -0.027 0.000 0.889 112 D CB -0.406 40.374 40.800 -0.034 0.000 1.714 112 D HN 0.532 nan 8.370 nan 0.000 0.978 113 A N 1.987 124.799 122.820 -0.014 0.000 2.247 113 A HA 0.618 4.935 4.320 -0.005 0.000 0.313 113 A C 0.719 178.304 177.584 0.001 0.000 1.109 113 A CA -0.569 51.467 52.037 -0.001 0.000 0.890 113 A CB 1.075 20.083 19.000 0.013 0.000 1.239 113 A HN 0.360 nan 8.150 nan 0.000 0.506 114 D N -1.548 118.861 120.400 0.016 0.000 2.318 114 D HA 0.133 4.770 4.640 -0.005 0.000 0.294 114 D C 0.051 176.375 176.300 0.040 0.000 1.091 114 D CA 1.504 55.515 54.000 0.019 0.000 0.883 114 D CB 0.597 41.406 40.800 0.015 0.000 1.545 114 D HN 0.707 nan 8.370 nan 0.000 0.513 115 T N -1.194 113.392 114.554 0.053 0.000 2.909 115 T HA 0.757 5.104 4.350 -0.005 0.000 0.299 115 T C -0.655 174.097 174.700 0.088 0.000 1.073 115 T CA -0.889 61.257 62.100 0.078 0.000 0.999 115 T CB 3.183 72.089 68.868 0.063 0.000 1.098 115 T HN -0.058 nan 8.240 nan 0.000 0.477 116 R N 0.980 121.565 120.500 0.141 0.000 2.604 116 R HA 0.691 5.028 4.340 -0.005 0.000 0.281 116 R C 0.395 176.778 176.300 0.137 0.000 1.020 116 R CA -0.488 55.676 56.100 0.108 0.000 0.899 116 R CB 1.241 31.611 30.300 0.118 0.000 1.205 116 R HN 0.973 nan 8.270 nan 0.000 0.450 117 R N 1.200 121.717 120.500 0.027 0.000 3.750 117 R HA -0.259 4.078 4.340 -0.005 0.000 0.495 117 R C 0.722 177.054 176.300 0.053 0.000 0.241 117 R CA 1.771 57.886 56.100 0.025 0.000 1.551 117 R CB -1.572 28.749 30.300 0.036 0.000 0.956 117 R HN 0.849 nan 8.270 nan 0.000 0.584 118 G N 0.221 109.056 108.800 0.058 0.000 3.233 118 G HA2 0.416 4.373 3.960 -0.005 0.000 0.227 118 G HA3 0.416 4.373 3.960 -0.005 0.000 0.227 118 G C -0.333 174.598 174.900 0.052 0.000 1.175 118 G CA 0.296 45.419 45.100 0.039 0.000 0.781 118 G HN 0.160 nan 8.290 nan 0.000 0.542 119 V N -1.300 118.671 119.914 0.096 0.000 3.182 119 V HA 0.718 4.835 4.120 -0.005 0.000 0.308 119 V C 0.713 176.904 176.094 0.160 0.000 1.240 119 V CA -0.648 61.718 62.300 0.109 0.000 1.063 119 V CB 1.656 33.523 31.823 0.073 0.000 1.076 119 V HN 0.176 nan 8.190 nan 0.000 0.446 120 G N 1.455 110.346 108.800 0.153 0.000 2.353 120 G HA2 0.350 4.307 3.960 -0.005 0.000 0.239 120 G HA3 0.350 4.307 3.960 -0.005 0.000 0.239 120 G C 0.366 175.359 174.900 0.156 0.000 1.295 120 G CA 0.624 45.800 45.100 0.126 0.000 0.884 120 G HN 1.052 nan 8.290 nan 0.000 0.537 121 S N 2.012 117.772 115.700 0.101 0.000 2.585 121 S HA 0.090 4.557 4.470 -0.005 0.000 0.273 121 S C 1.377 175.921 174.600 -0.092 0.000 1.339 121 S CA -0.685 57.576 58.200 0.102 0.000 1.028 121 S CB 1.360 64.611 63.200 0.084 0.000 0.906 121 S HN 0.471 nan 8.310 nan 0.000 0.528 122 L N 2.323 123.446 121.223 -0.166 0.000 2.141 122 L HA -0.058 4.279 4.340 -0.005 0.000 0.209 122 L C 2.238 178.974 176.870 -0.222 0.000 1.094 122 L CA 2.177 56.780 54.840 -0.394 0.000 0.763 122 L CB -1.189 40.641 42.059 -0.382 0.000 0.908 122 L HN 0.989 nan 8.230 nan 0.000 0.437 123 N N -2.160 116.469 118.700 -0.119 0.000 2.289 123 N HA -0.166 4.571 4.740 -0.005 0.000 0.184 123 N C 1.381 176.841 175.510 -0.083 0.000 1.016 123 N CA 1.389 54.384 53.050 -0.091 0.000 0.872 123 N CB -0.318 38.134 38.487 -0.058 0.000 0.973 123 N HN 0.199 nan 8.380 nan 0.000 0.433 124 V N 0.029 119.895 119.914 -0.081 0.000 2.500 124 V HA -0.039 4.078 4.120 -0.005 0.000 0.243 124 V C 2.355 178.400 176.094 -0.083 0.000 1.039 124 V CA 0.638 62.899 62.300 -0.064 0.000 1.053 124 V CB 0.016 31.816 31.823 -0.037 0.000 0.695 124 V HN 0.201 nan 8.190 nan 0.000 0.463 125 V N -0.461 119.377 119.914 -0.127 0.000 2.270 125 V HA -0.209 3.908 4.120 -0.005 0.000 0.245 125 V C 2.083 178.091 176.094 -0.143 0.000 1.043 125 V CA 2.275 64.492 62.300 -0.139 0.000 1.014 125 V CB -0.426 31.271 31.823 -0.210 0.000 0.645 125 V HN 0.434 nan 8.190 nan 0.000 0.447 126 M N -1.531 117.955 119.600 -0.190 0.000 2.379 126 M HA 0.442 4.919 4.480 -0.005 0.000 0.265 126 M C 0.807 177.038 176.300 -0.115 0.000 1.095 126 M CA 0.792 56.001 55.300 -0.153 0.000 1.075 126 M CB 1.315 33.800 32.600 -0.192 0.000 1.443 126 M HN 0.531 nan 8.290 nan 0.000 0.519 127 G N 0.741 109.473 108.800 -0.112 0.000 2.497 127 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.686 127 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.686 127 G C -0.318 174.530 174.900 -0.086 0.000 1.288 127 G CA -0.712 44.338 45.100 -0.084 0.000 0.899 127 G HN 0.149 nan 8.290 nan 0.000 0.608 128 N N -0.003 118.657 118.700 -0.068 0.000 2.084 128 N HA -0.096 4.641 4.740 -0.005 0.000 0.190 128 N C 2.186 177.651 175.510 -0.075 0.000 1.030 128 N CA 1.723 54.733 53.050 -0.066 0.000 0.849 128 N CB -0.271 38.189 38.487 -0.046 0.000 1.012 128 N HN 0.710 nan 8.380 nan 0.000 0.423 129 K N 0.270 120.634 120.400 -0.060 0.000 2.001 129 K HA -0.004 4.313 4.320 -0.005 0.000 0.208 129 K C 1.934 178.495 176.600 -0.066 0.000 1.048 129 K CA 1.034 57.289 56.287 -0.053 0.000 0.932 129 K CB -0.048 32.430 32.500 -0.036 0.000 0.715 129 K HN -0.096 nan 8.250 nan 0.000 0.437 130 M N 0.957 120.513 119.600 -0.074 0.000 2.149 130 M HA -0.134 4.343 4.480 -0.005 0.000 0.261 130 M C 2.280 178.523 176.300 -0.096 0.000 1.064 130 M CA 1.455 56.705 55.300 -0.082 0.000 1.102 130 M CB -1.074 31.469 32.600 -0.095 0.000 1.369 130 M HN 0.161 nan 8.290 nan 0.000 0.408 131 S N 0.049 115.678 115.700 -0.118 0.000 2.356 131 S HA -0.091 4.376 4.470 -0.005 0.000 0.223 131 S C 2.098 176.570 174.600 -0.213 0.000 1.032 131 S CA 1.237 59.353 58.200 -0.140 0.000 1.005 131 S CB -0.153 62.965 63.200 -0.137 0.000 0.867 131 S HN 0.288 nan 8.310 nan 0.000 0.449 132 V N 2.023 121.797 119.914 -0.232 0.000 2.358 132 V HA -0.108 4.009 4.120 -0.005 0.000 0.246 132 V C 2.151 178.170 176.094 -0.124 0.000 1.047 132 V CA 1.386 63.487 62.300 -0.332 0.000 1.035 132 V CB -0.636 31.097 31.823 -0.151 0.000 0.658 132 V HN 0.420 nan 8.190 nan 0.000 0.452 133 L N 0.061 121.258 121.223 -0.042 0.000 2.046 133 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 133 L C 2.781 179.700 176.870 0.082 0.000 1.077 133 L CA 1.595 56.453 54.840 0.030 0.000 0.747 133 L CB -0.911 41.152 42.059 0.006 0.000 0.896 133 L HN 0.370 nan 8.230 nan 0.000 0.432 134 A N 0.575 123.417 122.820 0.037 0.000 1.883 134 A HA -0.172 4.145 4.320 -0.005 0.000 0.217 134 A C 2.417 180.133 177.584 0.219 0.000 1.186 134 A CA 1.930 54.033 52.037 0.110 0.000 0.624 134 A CB -1.350 17.681 19.000 0.052 0.000 0.822 134 A HN 0.453 nan 8.150 nan 0.000 0.444 135 G N -0.077 108.804 108.800 0.135 0.000 2.446 135 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.217 135 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.217 135 G C 1.130 176.216 174.900 0.308 0.000 1.168 135 G CA 1.293 46.543 45.100 0.250 0.000 0.771 135 G HN 0.489 nan 8.290 nan 0.000 0.551 136 D N 0.137 120.721 120.400 0.306 0.000 2.117 136 D HA -0.124 4.513 4.640 -0.005 0.000 0.197 136 D C 1.983 178.389 176.300 0.177 0.000 0.987 136 D CA 0.661 54.788 54.000 0.212 0.000 0.829 136 D CB -0.515 40.394 40.800 0.181 0.000 0.961 136 D HN 0.317 nan 8.370 nan 0.000 0.460 137 F N 1.457 121.453 119.950 0.077 0.000 2.095 137 F HA -0.180 4.346 4.527 -0.003 0.000 0.298 137 F C 2.149 177.990 175.800 0.068 0.000 1.104 137 F CA 1.292 59.328 58.000 0.060 0.000 1.232 137 F CB -0.353 38.679 39.000 0.053 0.000 0.987 137 F HN -0.117 nan 8.300 nan 0.000 0.475 138 L N -0.278 121.037 121.223 0.154 0.000 2.131 138 L HA -0.224 4.113 4.340 -0.005 0.000 0.210 138 L C 2.565 179.425 176.870 -0.016 0.000 1.092 138 L CA 0.843 55.722 54.840 0.066 0.000 0.759 138 L CB -0.641 41.574 42.059 0.261 0.000 0.903 138 L HN 0.318 nan 8.230 nan 0.000 0.435 139 L N -0.500 120.734 121.223 0.019 0.000 2.072 139 L HA -0.178 4.159 4.340 -0.005 0.000 0.205 139 L C 2.876 179.710 176.870 -0.060 0.000 1.079 139 L CA 1.690 56.529 54.840 -0.002 0.000 0.752 139 L CB -0.156 41.916 42.059 0.021 0.000 0.906 139 L HN 0.446 nan 8.230 nan 0.000 0.436 140 S N -0.654 114.985 115.700 -0.101 0.000 2.368 140 S HA -0.181 4.286 4.470 -0.005 0.000 0.224 140 S C 2.064 176.549 174.600 -0.192 0.000 1.029 140 S CA 0.446 58.568 58.200 -0.131 0.000 0.988 140 S CB -0.362 62.760 63.200 -0.129 0.000 0.838 140 S HN 0.347 nan 8.310 nan 0.000 0.462 141 R N 1.724 122.030 120.500 -0.323 0.000 2.120 141 R HA 0.166 4.503 4.340 -0.005 0.000 0.234 141 R C 2.622 178.829 176.300 -0.155 0.000 1.123 141 R CA 1.301 57.225 56.100 -0.294 0.000 0.975 141 R CB -1.534 28.511 30.300 -0.424 0.000 0.866 141 R HN 0.641 nan 8.270 nan 0.000 0.446 142 A N 0.184 122.937 122.820 -0.111 0.000 1.898 142 A HA -0.136 4.181 4.320 -0.005 0.000 0.216 142 A C 2.590 180.146 177.584 -0.047 0.000 1.181 142 A CA 1.333 53.338 52.037 -0.054 0.000 0.620 142 A CB -0.732 18.258 19.000 -0.017 0.000 0.819 142 A HN 0.373 nan 8.150 nan 0.000 0.442 143 C N -0.909 118.359 119.300 -0.054 0.000 2.432 143 C HA 0.011 4.468 4.460 -0.005 0.000 0.277 143 C C 3.022 177.984 174.990 -0.046 0.000 1.249 143 C CA 0.574 59.565 59.018 -0.044 0.000 1.725 143 C CB -1.636 26.079 27.740 -0.042 0.000 2.028 143 C HN 0.692 nan 8.230 nan 0.000 0.477 144 G N 0.584 109.346 108.800 -0.062 0.000 2.476 144 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.218 144 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.218 144 G C 1.885 176.757 174.900 -0.046 0.000 1.164 144 G CA 1.241 46.306 45.100 -0.057 0.000 0.768 144 G HN 0.638 nan 8.290 nan 0.000 0.560 145 A N 0.255 123.045 122.820 -0.051 0.000 1.933 145 A HA 0.121 4.438 4.320 -0.005 0.000 0.218 145 A C 2.452 180.021 177.584 -0.026 0.000 1.175 145 A CA 1.284 53.298 52.037 -0.038 0.000 0.628 145 A CB -0.346 18.629 19.000 -0.041 0.000 0.814 145 A HN 0.373 nan 8.150 nan 0.000 0.444 146 L N -1.007 120.202 121.223 -0.025 0.000 2.056 146 L HA -0.158 4.179 4.340 -0.005 0.000 0.207 146 L C 3.072 179.933 176.870 -0.016 0.000 1.078 146 L CA 1.004 55.834 54.840 -0.017 0.000 0.749 146 L CB -0.414 41.635 42.059 -0.015 0.000 0.901 146 L HN 0.436 nan 8.230 nan 0.000 0.433 147 A N -0.194 122.615 122.820 -0.020 0.000 1.930 147 A HA -0.105 4.213 4.320 -0.005 0.000 0.217 147 A C 2.453 180.028 177.584 -0.015 0.000 1.175 147 A CA 1.429 53.455 52.037 -0.017 0.000 0.627 147 A CB -0.624 18.364 19.000 -0.019 0.000 0.815 147 A HN 0.384 nan 8.150 nan 0.000 0.443 148 A N -0.434 122.376 122.820 -0.017 0.000 2.070 148 A HA 0.051 4.368 4.320 -0.005 0.000 0.220 148 A C 1.953 179.530 177.584 -0.011 0.000 1.159 148 A CA 1.164 53.192 52.037 -0.015 0.000 0.656 148 A CB -0.518 18.472 19.000 -0.018 0.000 0.800 148 A HN 0.476 nan 8.150 nan 0.000 0.453 149 L N -1.755 119.462 121.223 -0.010 0.000 2.478 149 L HA -0.026 4.311 4.340 -0.005 0.000 0.223 149 L C 0.689 177.556 176.870 -0.006 0.000 1.140 149 L CA 0.662 55.498 54.840 -0.007 0.000 0.842 149 L CB -0.216 41.840 42.059 -0.005 0.000 0.953 149 L HN 0.363 nan 8.230 nan 0.000 0.452 150 K N 0.308 120.704 120.400 -0.007 0.000 3.069 150 K HA -0.224 4.093 4.320 -0.005 0.000 0.267 150 K C 0.067 176.664 176.600 -0.005 0.000 1.082 150 K CA 0.497 56.780 56.287 -0.006 0.000 0.782 150 K CB -1.488 31.009 32.500 -0.006 0.000 1.230 150 K HN 0.267 nan 8.250 nan 0.000 0.488 151 N N 0.478 119.175 118.700 -0.004 0.000 2.524 151 N HA 0.095 4.832 4.740 -0.005 0.000 0.261 151 N C 0.822 176.330 175.510 -0.003 0.000 0.998 151 N CA 0.318 53.366 53.050 -0.003 0.000 0.915 151 N CB 1.370 39.857 38.487 -0.000 0.000 1.187 151 N HN 0.162 nan 8.380 nan 0.000 0.507 152 T N 0.138 114.690 114.554 -0.004 0.000 2.788 152 T HA -0.105 4.242 4.350 -0.005 0.000 0.268 152 T C 1.286 175.983 174.700 -0.005 0.000 1.044 152 T CA 1.034 63.131 62.100 -0.006 0.000 1.139 152 T CB -0.021 68.843 68.868 -0.006 0.000 0.867 152 T HN 0.557 nan 8.240 nan 0.000 0.454 153 E N 0.375 120.573 120.200 -0.003 0.000 2.106 153 E HA -0.082 4.265 4.350 -0.005 0.000 0.192 153 E C 2.229 178.831 176.600 0.003 0.000 0.984 153 E CA 0.961 57.360 56.400 -0.002 0.000 0.806 153 E CB -0.077 29.623 29.700 -0.001 0.000 0.750 153 E HN 0.415 nan 8.360 nan 0.000 0.458 154 V N 0.445 120.362 119.914 0.005 0.000 2.358 154 V HA -0.221 3.896 4.120 -0.005 0.000 0.246 154 V C 2.398 178.495 176.094 0.005 0.000 1.047 154 V CA 1.155 63.461 62.300 0.010 0.000 1.035 154 V CB -0.178 31.650 31.823 0.009 0.000 0.658 154 V HN 0.161 nan 8.190 nan 0.000 0.452 155 V N 0.536 120.449 119.914 -0.002 0.000 2.282 155 V HA -0.318 3.799 4.120 -0.005 0.000 0.249 155 V C 2.721 178.809 176.094 -0.010 0.000 1.057 155 V CA 2.254 64.549 62.300 -0.007 0.000 1.032 155 V CB -1.248 30.569 31.823 -0.010 0.000 0.645 155 V HN 0.572 nan 8.190 nan 0.000 0.447 156 A N -0.325 122.490 122.820 -0.009 0.000 1.902 156 A HA -0.146 4.171 4.320 -0.005 0.000 0.217 156 A C 2.219 179.795 177.584 -0.013 0.000 1.181 156 A CA 1.819 53.847 52.037 -0.014 0.000 0.623 156 A CB -0.539 18.453 19.000 -0.013 0.000 0.818 156 A HN 0.516 nan 8.150 nan 0.000 0.443 157 L N -1.108 120.118 121.223 0.004 0.000 2.046 157 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 157 L C 2.517 179.396 176.870 0.015 0.000 1.077 157 L CA 1.131 55.986 54.840 0.025 0.000 0.747 157 L CB -0.477 41.615 42.059 0.054 0.000 0.896 157 L HN 0.344 nan 8.230 nan 0.000 0.432 158 L N -0.743 120.484 121.223 0.006 0.000 2.179 158 L HA -0.035 4.302 4.340 -0.005 0.000 0.208 158 L C 2.773 179.630 176.870 -0.023 0.000 1.096 158 L CA 0.787 55.626 54.840 -0.001 0.000 0.779 158 L CB -0.524 41.538 42.059 0.006 0.000 0.922 158 L HN 0.165 nan 8.230 nan 0.000 0.443 159 A N -0.685 122.116 122.820 -0.031 0.000 2.024 159 A HA -0.206 4.111 4.320 -0.005 0.000 0.220 159 A C 2.341 179.876 177.584 -0.082 0.000 1.164 159 A CA 2.318 54.327 52.037 -0.046 0.000 0.643 159 A CB -0.773 18.204 19.000 -0.039 0.000 0.806 159 A HN 0.370 nan 8.150 nan 0.000 0.451 160 T N -0.142 114.348 114.554 -0.106 0.000 2.770 160 T HA 0.081 4.428 4.350 -0.005 0.000 0.263 160 T C 2.314 176.824 174.700 -0.316 0.000 1.039 160 T CA 1.361 63.322 62.100 -0.232 0.000 1.142 160 T CB -0.448 68.305 68.868 -0.191 0.000 0.868 160 T HN 0.604 nan 8.240 nan 0.000 0.435 161 A N 1.244 123.983 122.820 -0.136 0.000 1.884 161 A HA -0.138 4.179 4.320 -0.005 0.000 0.219 161 A C 2.558 180.124 177.584 -0.030 0.000 1.197 161 A CA 1.918 53.928 52.037 -0.046 0.000 0.637 161 A CB -1.271 17.727 19.000 -0.004 0.000 0.827 161 A HN 0.349 nan 8.150 nan 0.000 0.450 162 V N -0.042 119.847 119.914 -0.043 0.000 2.287 162 V HA -0.311 3.806 4.120 -0.005 0.000 0.248 162 V C 2.426 178.496 176.094 -0.040 0.000 1.053 162 V CA 2.431 64.710 62.300 -0.034 0.000 1.027 162 V CB -0.939 30.861 31.823 -0.038 0.000 0.646 162 V HN 0.654 nan 8.190 nan 0.000 0.447 163 E N -0.919 119.238 120.200 -0.071 0.000 2.110 163 E HA -0.223 4.124 4.350 -0.005 0.000 0.193 163 E C 2.118 178.729 176.600 0.018 0.000 0.988 163 E CA 1.499 57.865 56.400 -0.057 0.000 0.804 163 E CB -0.210 29.436 29.700 -0.091 0.000 0.745 163 E HN 0.759 nan 8.360 nan 0.000 0.458 164 H N 0.053 119.101 119.070 -0.038 0.000 2.395 164 H HA -0.038 4.516 4.556 -0.005 0.000 0.299 164 H C 2.281 177.586 175.328 -0.040 0.000 1.070 164 H CA 0.390 56.424 56.048 -0.023 0.000 1.356 164 H CB 0.171 30.012 29.762 0.132 0.000 1.401 164 H HN 0.081 nan 8.280 nan 0.000 0.524 165 L N 0.152 121.425 121.223 0.083 0.000 2.012 165 L HA -0.213 4.125 4.340 -0.005 0.000 0.210 165 L C 2.449 179.313 176.870 -0.009 0.000 1.073 165 L CA 0.939 55.793 54.840 0.024 0.000 0.748 165 L CB -0.298 41.765 42.059 0.007 0.000 0.891 165 L HN 0.151 nan 8.230 nan 0.000 0.431 166 V N -0.824 119.071 119.914 -0.032 0.000 2.343 166 V HA -0.287 3.830 4.120 -0.005 0.000 0.247 166 V C 2.502 178.556 176.094 -0.067 0.000 1.051 166 V CA 2.340 64.607 62.300 -0.054 0.000 1.036 166 V CB -0.897 30.887 31.823 -0.066 0.000 0.654 166 V HN 0.505 nan 8.190 nan 0.000 0.451 167 T N 0.376 114.864 114.554 -0.109 0.000 2.788 167 T HA -0.103 4.244 4.350 -0.005 0.000 0.268 167 T C 1.926 176.539 174.700 -0.146 0.000 1.044 167 T CA 1.512 63.486 62.100 -0.209 0.000 1.139 167 T CB -0.622 67.948 68.868 -0.495 0.000 0.867 167 T HN 0.619 nan 8.240 nan 0.000 0.454 168 G N 1.079 109.843 108.800 -0.059 0.000 2.404 168 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.215 168 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.215 168 G C 1.479 176.382 174.900 0.005 0.000 1.174 168 G CA 0.999 46.109 45.100 0.016 0.000 0.780 168 G HN 0.476 nan 8.290 nan 0.000 0.537 169 E N 0.290 120.491 120.200 0.000 0.000 2.118 169 E HA -0.089 4.258 4.350 -0.005 0.000 0.195 169 E C 2.636 179.246 176.600 0.016 0.000 0.992 169 E CA 1.742 58.148 56.400 0.011 0.000 0.804 169 E CB -0.399 29.303 29.700 0.004 0.000 0.741 169 E HN 0.367 nan 8.360 nan 0.000 0.458 170 T N 0.113 114.666 114.554 -0.002 0.000 2.812 170 T HA -0.089 4.258 4.350 -0.005 0.000 0.264 170 T C 1.856 176.579 174.700 0.038 0.000 1.042 170 T CA 1.352 63.456 62.100 0.006 0.000 1.140 170 T CB -0.192 68.665 68.868 -0.018 0.000 0.870 170 T HN 0.171 nan 8.240 nan 0.000 0.445 171 M N 0.787 120.410 119.600 0.038 0.000 2.159 171 M HA -0.104 4.373 4.480 -0.005 0.000 0.263 171 M C 2.431 178.856 176.300 0.208 0.000 1.063 171 M CA 1.472 56.841 55.300 0.115 0.000 1.110 171 M CB -0.301 32.282 32.600 -0.029 0.000 1.374 171 M HN 0.282 nan 8.290 nan 0.000 0.411 172 E N 0.624 120.903 120.200 0.133 0.000 2.051 172 E HA -0.182 4.165 4.350 -0.005 0.000 0.192 172 E C 1.739 178.400 176.600 0.103 0.000 0.991 172 E CA 1.225 57.708 56.400 0.138 0.000 0.799 172 E CB -0.003 29.755 29.700 0.096 0.000 0.748 172 E HN 0.490 nan 8.360 nan 0.000 0.449 173 I N -0.561 120.053 120.570 0.073 0.000 2.876 173 I HA -0.118 4.049 4.170 -0.005 0.000 0.264 173 I C 2.113 178.253 176.117 0.039 0.000 1.204 173 I CA 0.764 62.092 61.300 0.047 0.000 1.485 173 I CB 0.281 38.302 38.000 0.035 0.000 1.103 173 I HN 0.059 nan 8.210 nan 0.000 0.446 174 T N -0.328 114.263 114.554 0.062 0.000 3.010 174 T HA 0.094 4.441 4.350 -0.005 0.000 0.257 174 T C 0.816 175.544 174.700 0.046 0.000 1.020 174 T CA -0.009 62.121 62.100 0.050 0.000 0.938 174 T CB 0.009 68.909 68.868 0.053 0.000 1.049 174 T HN 0.372 nan 8.240 nan 0.000 0.522 175 S N 2.479 118.211 115.700 0.053 0.000 2.642 175 S HA 0.099 4.566 4.470 -0.005 0.000 0.308 175 S C 0.564 175.070 174.600 -0.157 0.000 1.255 175 S CA -0.286 57.845 58.200 -0.116 0.000 1.057 175 S CB 0.225 63.231 63.200 -0.323 0.000 0.785 175 S HN 0.554 nan 8.310 nan 0.000 0.500 176 S N 2.897 118.492 115.700 -0.175 0.000 2.568 176 S HA 0.104 4.571 4.470 -0.005 0.000 0.282 176 S C 1.303 175.768 174.600 -0.226 0.000 1.338 176 S CA -0.045 58.067 58.200 -0.147 0.000 1.045 176 S CB 0.382 63.516 63.200 -0.110 0.000 0.873 176 S HN 0.755 nan 8.310 nan 0.000 0.516 177 T N 3.116 117.566 114.554 -0.175 0.000 2.624 177 T HA -0.212 4.135 4.350 -0.005 0.000 0.268 177 T C 2.169 176.707 174.700 -0.270 0.000 1.041 177 T CA 2.204 64.175 62.100 -0.215 0.000 1.159 177 T CB -1.093 67.713 68.868 -0.103 0.000 0.863 177 T HN 0.925 nan 8.240 nan 0.000 0.434 178 A N 0.838 123.564 122.820 -0.157 0.000 1.978 178 A HA 0.096 4.413 4.320 -0.005 0.000 0.220 178 A C 2.393 179.880 177.584 -0.161 0.000 1.170 178 A CA 1.987 53.963 52.037 -0.103 0.000 0.636 178 A CB -0.740 18.228 19.000 -0.053 0.000 0.810 178 A HN 0.563 nan 8.150 nan 0.000 0.448 179 A N -1.881 120.772 122.820 -0.279 0.000 2.238 179 A HA 0.172 4.489 4.320 -0.005 0.000 0.210 179 A C 1.953 179.157 177.584 -0.634 0.000 1.179 179 A CA 0.513 52.316 52.037 -0.389 0.000 0.827 179 A CB -0.254 18.488 19.000 -0.431 0.000 0.856 179 A HN 0.243 nan 8.150 nan 0.000 0.488 180 R N -0.707 119.401 120.500 -0.653 0.000 2.237 180 R HA -0.062 4.275 4.340 -0.005 0.000 0.219 180 R C -0.036 175.995 176.300 -0.448 0.000 1.080 180 R CA 1.013 56.725 56.100 -0.646 0.000 0.995 180 R CB -0.502 29.347 30.300 -0.752 0.000 0.875 180 R HN 0.606 nan 8.270 nan 0.000 0.462 181 Y N -0.735 119.494 120.300 -0.117 0.000 2.555 181 Y HA 0.260 4.808 4.550 -0.005 0.000 0.259 181 Y C 0.527 176.391 175.900 -0.061 0.000 1.179 181 Y CA -0.832 57.222 58.100 -0.078 0.000 1.230 181 Y CB -0.093 38.324 38.460 -0.071 0.000 1.146 181 Y HN -0.114 nan 8.280 nan 0.000 0.526 182 S N -0.872 114.871 115.700 0.071 0.000 2.489 182 S HA 0.267 4.734 4.470 -0.005 0.000 0.291 182 S C 1.111 175.780 174.600 0.116 0.000 1.151 182 S CA -0.711 57.537 58.200 0.080 0.000 1.082 182 S CB 1.370 64.617 63.200 0.079 0.000 1.019 182 S HN 0.095 nan 8.310 nan 0.000 0.492 183 M N 1.585 121.206 119.600 0.035 0.000 2.229 183 M HA -0.062 4.415 4.480 -0.005 0.000 0.264 183 M C 0.835 177.206 176.300 0.118 0.000 1.063 183 M CA 1.237 56.549 55.300 0.021 0.000 1.114 183 M CB -1.318 31.179 32.600 -0.172 0.000 1.387 183 M HN 0.740 nan 8.290 nan 0.000 0.420 184 D N -1.009 119.457 120.400 0.110 0.000 2.144 184 D HA -0.180 4.457 4.640 -0.005 0.000 0.200 184 D C 1.814 178.183 176.300 0.114 0.000 0.978 184 D CA 1.076 55.135 54.000 0.097 0.000 0.833 184 D CB -0.389 40.461 40.800 0.083 0.000 0.961 184 D HN 0.405 nan 8.370 nan 0.000 0.470 185 Y N -0.058 120.272 120.300 0.050 0.000 2.163 185 Y HA -0.296 4.251 4.550 -0.005 0.000 0.288 185 Y C 2.334 178.272 175.900 0.064 0.000 1.136 185 Y CA 1.384 59.517 58.100 0.054 0.000 1.147 185 Y CB -0.363 38.129 38.460 0.053 0.000 0.987 185 Y HN -0.050 nan 8.280 nan 0.000 0.509 186 Y N -0.137 120.281 120.300 0.197 0.000 2.165 186 Y HA -0.306 4.241 4.550 -0.005 0.000 0.286 186 Y C 2.087 177.988 175.900 0.001 0.000 1.155 186 Y CA 1.906 60.068 58.100 0.102 0.000 1.164 186 Y CB -0.328 38.169 38.460 0.062 0.000 0.978 186 Y HN 0.132 nan 8.280 nan 0.000 0.513 187 M N -0.083 119.479 119.600 -0.062 0.000 2.254 187 M HA -0.182 4.295 4.480 -0.005 0.000 0.265 187 M C 2.051 178.227 176.300 -0.206 0.000 1.066 187 M CA 1.279 56.491 55.300 -0.147 0.000 1.123 187 M CB -1.138 31.454 32.600 -0.014 0.000 1.388 187 M HN 0.342 nan 8.290 nan 0.000 0.425 188 Q N 0.493 120.166 119.800 -0.211 0.000 2.020 188 Q HA -0.193 4.144 4.340 -0.005 0.000 0.202 188 Q C 2.111 177.934 176.000 -0.295 0.000 0.982 188 Q CA 1.538 57.165 55.803 -0.294 0.000 0.838 188 Q CB -0.449 28.141 28.738 -0.247 0.000 0.899 188 Q HN 0.545 nan 8.270 nan 0.000 0.423 189 K N -0.056 120.179 120.400 -0.276 0.000 2.063 189 K HA -0.143 4.174 4.320 -0.005 0.000 0.208 189 K C 1.884 178.372 176.600 -0.187 0.000 1.048 189 K CA 1.772 57.953 56.287 -0.177 0.000 0.928 189 K CB -0.026 32.353 32.500 -0.203 0.000 0.713 189 K HN 0.115 nan 8.250 nan 0.000 0.442 190 T N 0.364 114.725 114.554 -0.322 0.000 2.746 190 T HA -0.173 4.174 4.350 -0.005 0.000 0.267 190 T C 1.488 176.070 174.700 -0.197 0.000 1.039 190 T CA 1.466 63.389 62.100 -0.295 0.000 1.142 190 T CB -0.506 68.114 68.868 -0.413 0.000 0.866 190 T HN 0.381 nan 8.240 nan 0.000 0.444 191 Y N 1.167 121.275 120.300 -0.321 0.000 2.070 191 Y HA -0.252 4.295 4.550 -0.005 0.000 0.280 191 Y C 2.177 177.930 175.900 -0.245 0.000 1.148 191 Y CA 1.148 59.051 58.100 -0.327 0.000 1.125 191 Y CB -0.801 37.390 38.460 -0.448 0.000 0.975 191 Y HN 0.165 nan 8.280 nan 0.000 0.492 192 Y N 0.772 120.894 120.300 -0.297 0.000 2.081 192 Y HA -0.283 4.264 4.550 -0.005 0.000 0.280 192 Y C 2.736 178.480 175.900 -0.260 0.000 1.163 192 Y CA 2.123 60.015 58.100 -0.346 0.000 1.135 192 Y CB -0.924 37.406 38.460 -0.216 0.000 0.970 192 Y HN 0.158 nan 8.280 nan 0.000 0.498 193 K N -1.194 119.187 120.400 -0.033 0.000 2.155 193 K HA -0.086 4.231 4.320 -0.005 0.000 0.203 193 K C 1.175 177.737 176.600 -0.064 0.000 1.052 193 K CA 1.780 58.047 56.287 -0.033 0.000 0.948 193 K CB 0.094 32.579 32.500 -0.024 0.000 0.728 193 K HN 0.333 nan 8.250 nan 0.000 0.448 194 T N -1.099 113.379 114.554 -0.126 0.000 3.174 194 T HA 0.197 4.544 4.350 -0.005 0.000 0.252 194 T C 1.625 176.216 174.700 -0.180 0.000 0.984 194 T CA 0.306 62.341 62.100 -0.108 0.000 1.113 194 T CB 0.068 68.903 68.868 -0.056 0.000 1.088 194 T HN 0.187 nan 8.240 nan 0.000 0.442 195 A N 1.351 124.014 122.820 -0.261 0.000 1.968 195 A HA 0.056 4.373 4.320 -0.005 0.000 0.217 195 A C 2.428 179.768 177.584 -0.407 0.000 1.169 195 A CA 1.885 53.761 52.037 -0.268 0.000 0.638 195 A CB -0.843 18.088 19.000 -0.115 0.000 0.812 195 A HN 0.397 nan 8.150 nan 0.000 0.446 196 S N -0.393 114.867 115.700 -0.733 0.000 2.370 196 S HA -0.177 4.290 4.470 -0.005 0.000 0.226 196 S C 1.939 176.434 174.600 -0.176 0.000 1.033 196 S CA 1.654 59.484 58.200 -0.616 0.000 1.011 196 S CB -0.456 62.438 63.200 -0.510 0.000 0.852 196 S HN 0.506 nan 8.310 nan 0.000 0.457 197 L N 1.358 122.498 121.223 -0.138 0.000 2.079 197 L HA 0.057 4.395 4.340 -0.005 0.000 0.210 197 L C 1.953 178.784 176.870 -0.065 0.000 1.081 197 L CA 1.707 56.510 54.840 -0.062 0.000 0.752 197 L CB -0.523 41.508 42.059 -0.047 0.000 0.896 197 L HN 0.457 nan 8.230 nan 0.000 0.433 198 I N -1.266 119.237 120.570 -0.111 0.000 2.277 198 I HA -0.199 3.968 4.170 -0.005 0.000 0.243 198 I C 2.559 178.617 176.117 -0.097 0.000 1.094 198 I CA 1.087 62.327 61.300 -0.099 0.000 1.393 198 I CB -0.578 37.344 38.000 -0.130 0.000 1.078 198 I HN 0.375 nan 8.210 nan 0.000 0.417 199 S N 1.145 116.736 115.700 -0.181 0.000 2.356 199 S HA -0.182 4.285 4.470 -0.005 0.000 0.223 199 S C 1.873 176.437 174.600 -0.061 0.000 1.032 199 S CA 1.328 59.321 58.200 -0.344 0.000 1.005 199 S CB -0.679 62.024 63.200 -0.829 0.000 0.867 199 S HN 0.400 nan 8.310 nan 0.000 0.449 200 N N 2.139 120.895 118.700 0.093 0.000 2.188 200 N HA -0.062 4.675 4.740 -0.005 0.000 0.184 200 N C 2.179 177.765 175.510 0.127 0.000 1.018 200 N CA 1.681 54.860 53.050 0.215 0.000 0.858 200 N CB -0.538 38.059 38.487 0.183 0.000 0.989 200 N HN 0.759 nan 8.380 nan 0.000 0.426 201 S N 0.148 115.887 115.700 0.064 0.000 2.383 201 S HA -0.078 4.389 4.470 -0.005 0.000 0.227 201 S C 2.518 177.152 174.600 0.057 0.000 1.026 201 S CA 0.663 58.892 58.200 0.048 0.000 0.981 201 S CB -0.773 62.441 63.200 0.024 0.000 0.818 201 S HN 0.315 nan 8.310 nan 0.000 0.472 202 C N 1.963 121.299 119.300 0.060 0.000 2.413 202 C HA 0.005 4.462 4.460 -0.005 0.000 0.276 202 C C 2.865 177.917 174.990 0.103 0.000 1.236 202 C CA 1.184 60.246 59.018 0.074 0.000 1.735 202 C CB -1.049 26.742 27.740 0.085 0.000 2.031 202 C HN 0.681 nan 8.230 nan 0.000 0.474 203 K N 0.623 121.123 120.400 0.166 0.000 2.103 203 K HA -0.177 4.140 4.320 -0.005 0.000 0.207 203 K C 2.056 178.721 176.600 0.108 0.000 1.048 203 K CA 1.636 58.035 56.287 0.188 0.000 0.930 203 K CB -0.261 32.423 32.500 0.307 0.000 0.716 203 K HN 0.473 nan 8.250 nan 0.000 0.444 204 A N 0.405 123.279 122.820 0.090 0.000 1.930 204 A HA -0.097 4.220 4.320 -0.005 0.000 0.217 204 A C 2.198 179.806 177.584 0.040 0.000 1.175 204 A CA 1.328 53.399 52.037 0.056 0.000 0.627 204 A CB -0.480 18.548 19.000 0.048 0.000 0.815 204 A HN 0.161 nan 8.150 nan 0.000 0.443 205 V N -0.209 119.729 119.914 0.040 0.000 2.343 205 V HA -0.260 3.858 4.120 -0.005 0.000 0.247 205 V C 3.042 179.149 176.094 0.021 0.000 1.051 205 V CA 2.000 64.315 62.300 0.025 0.000 1.036 205 V CB -1.038 30.797 31.823 0.020 0.000 0.654 205 V HN 0.621 nan 8.190 nan 0.000 0.451 206 A N -0.561 122.278 122.820 0.031 0.000 1.898 206 A HA -0.141 4.176 4.320 -0.005 0.000 0.216 206 A C 2.383 179.979 177.584 0.021 0.000 1.181 206 A CA 1.854 53.906 52.037 0.025 0.000 0.620 206 A CB -0.668 18.355 19.000 0.038 0.000 0.819 206 A HN 0.313 nan 8.150 nan 0.000 0.442 207 V N -0.065 119.865 119.914 0.027 0.000 2.332 207 V HA -0.258 3.860 4.120 -0.005 0.000 0.248 207 V C 2.517 178.618 176.094 0.012 0.000 1.055 207 V CA 1.922 64.233 62.300 0.018 0.000 1.038 207 V CB -0.779 31.057 31.823 0.021 0.000 0.651 207 V HN 0.493 nan 8.190 nan 0.000 0.450 208 L N 0.898 122.128 121.223 0.012 0.000 2.051 208 L HA -0.209 4.128 4.340 -0.005 0.000 0.214 208 L C 2.795 179.668 176.870 0.004 0.000 1.076 208 L CA 2.825 57.669 54.840 0.007 0.000 0.758 208 L CB -1.510 40.554 42.059 0.008 0.000 0.890 208 L HN 0.676 nan 8.230 nan 0.000 0.433 209 T N -3.302 111.254 114.554 0.004 0.000 3.113 209 T HA 0.124 4.471 4.350 -0.005 0.000 0.263 209 T C 1.428 176.129 174.700 0.000 0.000 1.143 209 T CA 0.623 62.723 62.100 0.001 0.000 1.090 209 T CB -0.491 68.377 68.868 -0.001 0.000 0.922 209 T HN 0.539 nan 8.240 nan 0.000 0.521 210 G N 1.244 110.045 108.800 0.002 0.000 2.198 210 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.260 210 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.260 210 G C 0.036 174.936 174.900 0.000 0.000 1.025 210 G CA 0.183 45.284 45.100 0.001 0.000 0.769 210 G HN 0.635 nan 8.290 nan 0.000 0.507 211 Q N 0.214 120.015 119.800 0.002 0.000 2.697 211 Q HA 0.349 4.686 4.340 -0.005 0.000 0.196 211 Q C 1.345 177.346 176.000 0.002 0.000 1.121 211 Q CA 0.699 56.503 55.803 0.001 0.000 1.151 211 Q CB -0.156 28.584 28.738 0.003 0.000 1.250 211 Q HN 0.469 nan 8.270 nan 0.000 0.658 212 T N 0.018 114.573 114.554 0.001 0.000 2.802 212 T HA 0.196 4.543 4.350 -0.005 0.000 0.305 212 T C 1.315 176.016 174.700 0.002 0.000 1.053 212 T CA 0.084 62.184 62.100 0.000 0.000 1.058 212 T CB 0.392 69.260 68.868 0.000 0.000 0.988 212 T HN 0.628 nan 8.240 nan 0.000 0.539 213 A N 0.379 123.198 122.820 -0.002 0.000 1.902 213 A HA -0.123 4.194 4.320 -0.005 0.000 0.217 213 A C 2.268 179.852 177.584 -0.001 0.000 1.181 213 A CA 1.517 53.550 52.037 -0.005 0.000 0.623 213 A CB -0.721 18.271 19.000 -0.013 0.000 0.818 213 A HN 0.935 nan 8.150 nan 0.000 0.443 214 E N 0.230 120.431 120.200 0.002 0.000 2.085 214 E HA -0.152 4.195 4.350 -0.005 0.000 0.194 214 E C 2.003 178.616 176.600 0.021 0.000 0.994 214 E CA 1.718 58.123 56.400 0.009 0.000 0.801 214 E CB -0.194 29.510 29.700 0.007 0.000 0.743 214 E HN 0.344 nan 8.360 nan 0.000 0.453 215 V N 1.299 121.223 119.914 0.017 0.000 2.427 215 V HA -0.240 3.877 4.120 -0.005 0.000 0.248 215 V C 2.589 178.706 176.094 0.039 0.000 1.051 215 V CA 1.629 63.942 62.300 0.022 0.000 1.048 215 V CB -0.840 30.989 31.823 0.011 0.000 0.666 215 V HN 0.354 nan 8.190 nan 0.000 0.456 216 A N -0.168 122.674 122.820 0.037 0.000 1.902 216 A HA -0.193 4.125 4.320 -0.005 0.000 0.217 216 A C 2.480 180.123 177.584 0.099 0.000 1.181 216 A CA 2.149 54.221 52.037 0.057 0.000 0.623 216 A CB -0.738 18.281 19.000 0.032 0.000 0.818 216 A HN 0.441 nan 8.150 nan 0.000 0.443 217 V N -0.142 119.814 119.914 0.070 0.000 2.548 217 V HA -0.124 3.993 4.120 -0.005 0.000 0.249 217 V C 2.198 178.394 176.094 0.171 0.000 1.055 217 V CA 1.788 64.147 62.300 0.099 0.000 1.065 217 V CB -0.439 31.390 31.823 0.011 0.000 0.681 217 V HN 0.540 nan 8.190 nan 0.000 0.462 218 L N 0.504 121.797 121.223 0.116 0.000 2.017 218 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 218 L C 2.930 179.889 176.870 0.149 0.000 1.073 218 L CA 1.818 56.727 54.840 0.115 0.000 0.745 218 L CB -0.999 41.099 42.059 0.065 0.000 0.894 218 L HN 0.453 nan 8.230 nan 0.000 0.432 219 A N -0.131 122.771 122.820 0.137 0.000 1.902 219 A HA -0.277 4.040 4.320 -0.005 0.000 0.217 219 A C 2.183 179.892 177.584 0.208 0.000 1.181 219 A CA 1.603 53.725 52.037 0.141 0.000 0.623 219 A CB -0.877 18.183 19.000 0.100 0.000 0.818 219 A HN 0.401 nan 8.150 nan 0.000 0.443 220 F N 0.945 120.947 119.950 0.087 0.000 2.069 220 F HA -0.196 4.328 4.527 -0.005 0.000 0.298 220 F C 2.305 178.169 175.800 0.106 0.000 1.113 220 F CA 2.287 60.344 58.000 0.094 0.000 1.214 220 F CB -0.074 38.971 39.000 0.075 0.000 0.978 220 F HN 0.223 nan 8.300 nan 0.000 0.474 221 E N -0.638 119.715 120.200 0.256 0.000 2.150 221 E HA -0.248 4.099 4.350 -0.005 0.000 0.193 221 E C 1.986 178.623 176.600 0.061 0.000 0.985 221 E CA 1.203 57.687 56.400 0.140 0.000 0.814 221 E CB -0.890 28.926 29.700 0.193 0.000 0.752 221 E HN 0.625 nan 8.360 nan 0.000 0.466 222 Y N 1.285 121.581 120.300 -0.005 0.000 2.097 222 Y HA -0.185 4.362 4.550 -0.005 0.000 0.282 222 Y C 2.396 178.258 175.900 -0.064 0.000 1.152 222 Y CA 2.189 60.272 58.100 -0.028 0.000 1.136 222 Y CB -0.686 37.758 38.460 -0.028 0.000 0.975 222 Y HN 0.021 nan 8.280 nan 0.000 0.498 223 G N -0.174 108.591 108.800 -0.058 0.000 2.408 223 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.217 223 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.217 223 G C 1.817 176.572 174.900 -0.242 0.000 1.150 223 G CA 0.699 45.699 45.100 -0.167 0.000 0.776 223 G HN 0.357 nan 8.290 nan 0.000 0.542 224 R N 0.291 120.621 120.500 -0.283 0.000 2.080 224 R HA -0.084 4.253 4.340 -0.005 0.000 0.236 224 R C 2.305 178.529 176.300 -0.127 0.000 1.137 224 R CA 1.615 57.588 56.100 -0.211 0.000 0.943 224 R CB -0.241 29.882 30.300 -0.294 0.000 0.846 224 R HN 0.290 nan 8.270 nan 0.000 0.431 225 N N 0.437 119.066 118.700 -0.118 0.000 2.300 225 N HA -0.133 4.604 4.740 -0.005 0.000 0.179 225 N C 1.741 177.179 175.510 -0.121 0.000 1.016 225 N CA 0.580 53.612 53.050 -0.030 0.000 0.876 225 N CB -0.088 38.427 38.487 0.047 0.000 0.979 225 N HN 0.137 nan 8.380 nan 0.000 0.432 226 L N 1.428 122.472 121.223 -0.299 0.000 2.056 226 L HA 0.035 4.372 4.340 -0.005 0.000 0.207 226 L C 2.189 178.976 176.870 -0.138 0.000 1.078 226 L CA 1.579 56.236 54.840 -0.304 0.000 0.749 226 L CB -1.081 40.614 42.059 -0.606 0.000 0.901 226 L HN 0.078 nan 8.230 nan 0.000 0.433 227 G N -0.369 108.337 108.800 -0.156 0.000 2.446 227 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.217 227 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.217 227 G C 1.606 176.486 174.900 -0.034 0.000 1.168 227 G CA 1.217 46.264 45.100 -0.088 0.000 0.771 227 G HN 0.423 nan 8.290 nan 0.000 0.551 228 L N 0.599 121.749 121.223 -0.121 0.000 2.046 228 L HA -0.072 4.265 4.340 -0.005 0.000 0.208 228 L C 3.450 180.244 176.870 -0.127 0.000 1.077 228 L CA 1.037 55.749 54.840 -0.212 0.000 0.747 228 L CB -0.489 41.241 42.059 -0.548 0.000 0.896 228 L HN 0.328 nan 8.230 nan 0.000 0.432 229 A N -0.085 122.704 122.820 -0.052 0.000 1.877 229 A HA -0.275 4.042 4.320 -0.005 0.000 0.216 229 A C 2.179 179.814 177.584 0.086 0.000 1.186 229 A CA 1.567 53.634 52.037 0.050 0.000 0.620 229 A CB -0.876 18.171 19.000 0.079 0.000 0.822 229 A HN 0.372 nan 8.150 nan 0.000 0.443 230 F N 0.456 120.390 119.950 -0.028 0.000 2.046 230 F HA -0.275 4.249 4.527 -0.005 0.000 0.297 230 F C 2.534 178.352 175.800 0.030 0.000 1.123 230 F CA 2.549 60.553 58.000 0.007 0.000 1.199 230 F CB -0.383 38.620 39.000 0.005 0.000 0.972 230 F HN 0.302 nan 8.300 nan 0.000 0.474 231 Q N 0.749 120.674 119.800 0.209 0.000 2.112 231 Q HA -0.205 4.133 4.340 -0.005 0.000 0.206 231 Q C 2.112 178.142 176.000 0.051 0.000 0.987 231 Q CA 2.112 57.983 55.803 0.113 0.000 0.858 231 Q CB -0.705 28.090 28.738 0.095 0.000 0.905 231 Q HN 0.634 nan 8.270 nan 0.000 0.420 232 L N -0.600 120.658 121.223 0.059 0.000 2.083 232 L HA -0.165 4.172 4.340 -0.005 0.000 0.209 232 L C 2.061 178.963 176.870 0.054 0.000 1.083 232 L CA 0.580 55.481 54.840 0.101 0.000 0.752 232 L CB -0.380 41.750 42.059 0.119 0.000 0.899 232 L HN 0.308 nan 8.230 nan 0.000 0.433 233 I N -0.390 120.161 120.570 -0.032 0.000 2.252 233 I HA -0.255 3.912 4.170 -0.005 0.000 0.245 233 I C 2.113 178.159 176.117 -0.118 0.000 1.102 233 I CA 1.326 62.582 61.300 -0.073 0.000 1.385 233 I CB -1.100 36.831 38.000 -0.116 0.000 1.064 233 I HN 0.237 nan 8.210 nan 0.000 0.414 234 D N 1.281 121.542 120.400 -0.232 0.000 2.116 234 D HA -0.202 4.435 4.640 -0.005 0.000 0.193 234 D C 1.724 177.993 176.300 -0.052 0.000 0.998 234 D CA 1.331 55.216 54.000 -0.190 0.000 0.836 234 D CB -0.114 40.552 40.800 -0.223 0.000 0.951 234 D HN 0.251 nan 8.370 nan 0.000 0.449 235 D N -0.210 120.204 120.400 0.024 0.000 2.116 235 D HA -0.140 4.497 4.640 -0.005 0.000 0.193 235 D C 2.218 178.621 176.300 0.172 0.000 0.998 235 D CA 0.659 54.719 54.000 0.100 0.000 0.836 235 D CB -0.344 40.565 40.800 0.182 0.000 0.951 235 D HN 0.311 nan 8.370 nan 0.000 0.449 236 I N 0.254 120.924 120.570 0.165 0.000 2.226 236 I HA -0.219 3.948 4.170 -0.005 0.000 0.245 236 I C 2.316 178.523 176.117 0.150 0.000 1.100 236 I CA 0.686 62.107 61.300 0.201 0.000 1.374 236 I CB -0.206 37.861 38.000 0.111 0.000 1.057 236 I HN -0.005 nan 8.210 nan 0.000 0.413 237 L N 0.242 121.494 121.223 0.049 0.000 2.201 237 L HA -0.225 4.112 4.340 -0.005 0.000 0.212 237 L C 2.070 178.932 176.870 -0.013 0.000 1.105 237 L CA 1.244 56.090 54.840 0.011 0.000 0.775 237 L CB -0.612 41.426 42.059 -0.035 0.000 0.913 237 L HN 0.263 nan 8.230 nan 0.000 0.440 238 D N -0.240 120.121 120.400 -0.065 0.000 2.144 238 D HA -0.202 4.435 4.640 -0.005 0.000 0.199 238 D C 1.921 178.078 176.300 -0.238 0.000 0.984 238 D CA 1.520 55.402 54.000 -0.198 0.000 0.834 238 D CB 0.095 40.697 40.800 -0.330 0.000 0.955 238 D HN 0.157 nan 8.370 nan 0.000 0.465 239 F N -0.100 119.846 119.950 -0.006 0.000 2.147 239 F HA 0.019 4.543 4.527 -0.004 0.000 0.291 239 F C 2.824 178.625 175.800 0.001 0.000 1.093 239 F CA 1.440 59.440 58.000 0.000 0.000 1.263 239 F CB -1.030 37.976 39.000 0.009 0.000 1.036 239 F HN -0.002 nan 8.300 nan 0.000 0.481 240 T N -2.252 112.419 114.554 0.195 0.000 2.942 240 T HA 0.362 4.709 4.350 -0.005 0.000 0.265 240 T C 1.409 176.146 174.700 0.061 0.000 1.062 240 T CA 0.577 62.742 62.100 0.108 0.000 1.139 240 T CB -0.903 68.012 68.868 0.080 0.000 0.883 240 T HN 0.520 nan 8.240 nan 0.000 0.468 241 G N 0.195 109.019 108.800 0.041 0.000 2.804 241 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.230 241 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.230 241 G C 0.634 175.544 174.900 0.017 0.000 1.386 241 G CA 0.270 45.381 45.100 0.017 0.000 0.875 241 G HN 0.445 nan 8.290 nan 0.000 0.557 242 T N -0.830 113.731 114.554 0.012 0.000 2.881 242 T HA -0.091 4.257 4.350 -0.005 0.000 0.270 242 T C 2.651 177.360 174.700 0.015 0.000 1.068 242 T CA 2.698 64.806 62.100 0.012 0.000 1.131 242 T CB -0.352 68.523 68.868 0.011 0.000 0.871 242 T HN 1.340 nan 8.240 nan 0.000 0.479 243 S N -0.119 115.590 115.700 0.016 0.000 2.428 243 S HA 0.254 4.721 4.470 -0.005 0.000 0.230 243 S C 1.456 176.067 174.600 0.017 0.000 1.014 243 S CA 1.384 59.593 58.200 0.016 0.000 0.957 243 S CB -0.564 62.646 63.200 0.015 0.000 0.784 243 S HN 1.123 nan 8.310 nan 0.000 0.499 244 A N -0.398 122.435 122.820 0.021 0.000 3.157 244 A HA -0.104 4.213 4.320 -0.005 0.000 0.237 244 A C 0.514 178.113 177.584 0.024 0.000 1.330 244 A CA 0.752 52.803 52.037 0.023 0.000 0.992 244 A CB -2.311 16.699 19.000 0.018 0.000 1.131 244 A HN 0.499 nan 8.150 nan 0.000 0.781 245 S N -0.614 115.102 115.700 0.027 0.000 2.478 245 S HA 0.600 5.067 4.470 -0.005 0.000 0.312 245 S C -0.082 174.543 174.600 0.041 0.000 1.094 245 S CA -0.483 57.733 58.200 0.027 0.000 1.081 245 S CB 0.968 64.180 63.200 0.021 0.000 1.007 245 S HN 1.178 nan 8.310 nan 0.000 0.475 246 L N 4.781 126.031 121.223 0.046 0.000 2.628 246 L HA 0.368 4.705 4.340 -0.005 0.000 0.274 246 L C 1.254 178.163 176.870 0.064 0.000 1.209 246 L CA 2.169 57.050 54.840 0.069 0.000 0.930 246 L CB -0.253 41.836 42.059 0.051 0.000 1.183 246 L HN 0.995 nan 8.230 nan 0.000 0.492 247 G N 3.200 112.048 108.800 0.080 0.000 3.330 247 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.197 247 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.197 247 G C 0.971 175.896 174.900 0.042 0.000 1.284 247 G CA 0.286 45.421 45.100 0.059 0.000 0.921 247 G HN 0.707 nan 8.290 nan 0.000 0.466 248 K N 1.908 122.329 120.400 0.035 0.000 2.089 248 K HA 0.113 4.430 4.320 -0.005 0.000 0.210 248 K C 1.556 178.164 176.600 0.013 0.000 1.048 248 K CA 2.106 58.406 56.287 0.022 0.000 0.926 248 K CB -0.995 31.517 32.500 0.021 0.000 0.714 248 K HN 0.890 nan 8.250 nan 0.000 0.448 249 G N -0.567 108.242 108.800 0.015 0.000 2.606 249 G HA2 0.114 4.071 3.960 -0.005 0.000 0.252 249 G HA3 0.114 4.071 3.960 -0.005 0.000 0.252 249 G C 0.630 175.508 174.900 -0.035 0.000 1.206 249 G CA 0.032 45.125 45.100 -0.012 0.000 0.861 249 G HN 0.359 nan 8.290 nan 0.000 0.561 250 S N 0.132 115.797 115.700 -0.058 0.000 2.442 250 S HA -0.115 4.353 4.470 -0.005 0.000 0.236 250 S C 1.664 176.198 174.600 -0.111 0.000 1.007 250 S CA 1.139 59.297 58.200 -0.070 0.000 0.965 250 S CB -0.583 62.575 63.200 -0.069 0.000 0.773 250 S HN 1.084 nan 8.310 nan 0.000 0.504 251 L N 1.226 122.345 121.223 -0.172 0.000 4.001 251 L HA -0.223 4.114 4.340 -0.005 0.000 0.413 251 L C 1.751 178.458 176.870 -0.272 0.000 1.185 251 L CA 0.457 55.144 54.840 -0.256 0.000 0.963 251 L CB -2.907 39.071 42.059 -0.134 0.000 1.976 251 L HN 0.608 nan 8.230 nan 0.000 0.939 252 S N -1.345 114.189 115.700 -0.277 0.000 2.474 252 S HA -0.126 4.341 4.470 -0.005 0.000 0.235 252 S C 1.372 175.688 174.600 -0.473 0.000 0.997 252 S CA 1.266 59.242 58.200 -0.372 0.000 0.949 252 S CB 0.095 63.126 63.200 -0.282 0.000 0.766 252 S HN 0.543 nan 8.310 nan 0.000 0.517 253 D N 1.501 121.698 120.400 -0.337 0.000 2.091 253 D HA 0.016 4.653 4.640 -0.005 0.000 0.199 253 D C 1.891 178.096 176.300 -0.159 0.000 0.980 253 D CA 1.154 55.016 54.000 -0.230 0.000 0.831 253 D CB -0.447 40.232 40.800 -0.202 0.000 0.987 253 D HN 0.465 nan 8.370 nan 0.000 0.460 254 I N 0.921 121.384 120.570 -0.178 0.000 2.361 254 I HA -0.229 3.938 4.170 -0.005 0.000 0.251 254 I C 2.241 178.350 176.117 -0.014 0.000 1.133 254 I CA 0.903 62.182 61.300 -0.035 0.000 1.413 254 I CB 0.180 38.205 38.000 0.040 0.000 1.073 254 I HN -0.144 nan 8.210 nan 0.000 0.424 255 R N 0.191 120.636 120.500 -0.091 0.000 2.120 255 R HA -0.145 4.192 4.340 -0.005 0.000 0.234 255 R C 1.434 177.835 176.300 0.169 0.000 1.123 255 R CA 1.146 57.237 56.100 -0.016 0.000 0.975 255 R CB -0.737 29.502 30.300 -0.102 0.000 0.866 255 R HN 0.524 nan 8.270 nan 0.000 0.446 256 H N -1.107 117.965 119.070 0.005 0.000 2.517 256 H HA 0.239 4.792 4.556 -0.005 0.000 0.282 256 H C 0.621 175.965 175.328 0.025 0.000 1.023 256 H CA -0.011 56.045 56.048 0.013 0.000 1.169 256 H CB -0.073 29.695 29.762 0.009 0.000 1.454 256 H HN 0.285 nan 8.280 nan 0.000 0.556 257 G N 1.370 110.250 108.800 0.133 0.000 2.372 257 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.297 257 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.297 257 G C -0.221 174.744 174.900 0.109 0.000 1.005 257 G CA 0.464 45.627 45.100 0.106 0.000 1.173 257 G HN 0.257 nan 8.290 nan 0.000 0.511 258 V N 2.247 122.219 119.914 0.098 0.000 2.370 258 V HA 0.506 4.623 4.120 -0.005 0.000 0.283 258 V C 0.426 176.583 176.094 0.106 0.000 1.023 258 V CA -1.291 61.072 62.300 0.104 0.000 0.857 258 V CB 1.686 33.566 31.823 0.095 0.000 0.985 258 V HN 0.321 nan 8.190 nan 0.000 0.443 259 I N 4.942 125.587 120.570 0.125 0.000 2.297 259 I HA 0.396 4.563 4.170 -0.005 0.000 0.291 259 I C 0.730 176.840 176.117 -0.013 0.000 1.033 259 I CA 0.054 61.415 61.300 0.101 0.000 1.253 259 I CB 0.948 39.048 38.000 0.168 0.000 1.396 259 I HN 0.801 nan 8.210 nan 0.000 0.476 260 T N 1.782 116.309 114.554 -0.045 0.000 2.952 260 T HA 0.652 4.999 4.350 -0.005 0.000 0.286 260 T C 1.322 175.786 174.700 -0.394 0.000 1.024 260 T CA -0.200 61.760 62.100 -0.233 0.000 1.029 260 T CB 2.063 70.986 68.868 0.092 0.000 1.094 260 T HN 0.524 nan 8.240 nan 0.000 0.515 261 A N 1.353 123.807 122.820 -0.609 0.000 1.940 261 A HA -0.018 4.299 4.320 -0.005 0.000 0.221 261 A C -0.316 177.207 177.584 -0.101 0.000 1.190 261 A CA 1.850 53.641 52.037 -0.410 0.000 0.647 261 A CB -2.169 16.779 19.000 -0.086 0.000 0.821 261 A HN 0.754 nan 8.150 nan 0.000 0.457 262 P HA -0.149 nan 4.420 nan 0.000 0.215 262 P C 1.450 178.703 177.300 -0.078 0.000 1.157 262 P CA 0.958 64.067 63.100 0.014 0.000 0.868 262 P CB -0.102 31.491 31.700 -0.177 0.000 0.788 263 I N -1.380 119.108 120.570 -0.136 0.000 2.226 263 I HA -0.180 3.987 4.170 -0.005 0.000 0.245 263 I C 2.312 178.369 176.117 -0.099 0.000 1.100 263 I CA 1.487 62.723 61.300 -0.107 0.000 1.374 263 I CB -1.313 36.675 38.000 -0.018 0.000 1.057 263 I HN -0.015 nan 8.210 nan 0.000 0.413 264 L N -0.527 120.599 121.223 -0.163 0.000 2.083 264 L HA -0.223 4.114 4.340 -0.005 0.000 0.209 264 L C 2.491 179.248 176.870 -0.188 0.000 1.083 264 L CA 1.321 56.035 54.840 -0.210 0.000 0.752 264 L CB -0.548 41.303 42.059 -0.346 0.000 0.899 264 L HN 0.056 nan 8.230 nan 0.000 0.433 265 F N -0.359 119.540 119.950 -0.085 0.000 2.186 265 F HA -0.138 4.386 4.527 -0.005 0.000 0.299 265 F C 2.521 178.254 175.800 -0.111 0.000 1.090 265 F CA 0.936 58.886 58.000 -0.082 0.000 1.307 265 F CB -0.932 38.023 39.000 -0.076 0.000 1.019 265 F HN 0.005 nan 8.300 nan 0.000 0.489 266 A N -0.231 122.634 122.820 0.076 0.000 1.933 266 A HA -0.217 4.100 4.320 -0.005 0.000 0.218 266 A C 2.221 179.799 177.584 -0.009 0.000 1.175 266 A CA 1.702 53.752 52.037 0.022 0.000 0.628 266 A CB -0.794 18.248 19.000 0.071 0.000 0.814 266 A HN 0.355 nan 8.150 nan 0.000 0.444 267 M N -0.854 118.721 119.600 -0.041 0.000 2.358 267 M HA -0.145 4.332 4.480 -0.005 0.000 0.264 267 M C 1.851 178.116 176.300 -0.058 0.000 1.064 267 M CA 1.302 56.554 55.300 -0.079 0.000 1.093 267 M CB -0.313 32.185 32.600 -0.169 0.000 1.401 267 M HN 0.480 nan 8.290 nan 0.000 0.440 268 E N 0.404 120.578 120.200 -0.043 0.000 2.150 268 E HA -0.180 4.167 4.350 -0.005 0.000 0.193 268 E C 1.724 178.269 176.600 -0.093 0.000 0.985 268 E CA 1.164 57.547 56.400 -0.029 0.000 0.814 268 E CB 0.067 29.793 29.700 0.043 0.000 0.752 268 E HN 0.647 nan 8.360 nan 0.000 0.466 269 E N -0.276 119.790 120.200 -0.223 0.000 2.216 269 E HA -0.017 4.330 4.350 -0.005 0.000 0.192 269 E C -0.068 176.280 176.600 -0.421 0.000 0.973 269 E CA 0.338 56.473 56.400 -0.441 0.000 0.851 269 E CB 0.184 29.392 29.700 -0.821 0.000 0.804 269 E HN 0.096 nan 8.360 nan 0.000 0.477 270 F N 1.172 121.138 119.950 0.028 0.000 2.366 270 F HA 0.349 4.873 4.527 -0.005 0.000 0.357 270 F C -2.032 173.735 175.800 -0.055 0.000 1.107 270 F CA -3.286 54.735 58.000 0.034 0.000 1.208 270 F CB 1.245 40.334 39.000 0.149 0.000 1.464 270 F HN -0.164 nan 8.300 nan 0.000 0.501 271 P HA -0.236 nan 4.420 nan 0.000 0.217 271 P C 1.181 178.457 177.300 -0.040 0.000 1.151 271 P CA 1.756 64.863 63.100 0.011 0.000 0.849 271 P CB 0.172 31.889 31.700 0.028 0.000 0.787 272 Q N -1.076 118.714 119.800 -0.017 0.000 2.226 272 Q HA -0.133 4.204 4.340 -0.005 0.000 0.204 272 Q C 1.980 177.846 176.000 -0.224 0.000 0.975 272 Q CA 0.809 56.562 55.803 -0.083 0.000 0.866 272 Q CB -1.211 27.510 28.738 -0.028 0.000 0.915 272 Q HN 0.171 nan 8.270 nan 0.000 0.440 273 L N 1.284 122.305 121.223 -0.336 0.000 2.129 273 L HA -0.202 4.135 4.340 -0.005 0.000 0.212 273 L C 1.928 178.566 176.870 -0.386 0.000 1.087 273 L CA 1.689 56.232 54.840 -0.495 0.000 0.757 273 L CB -0.336 41.443 42.059 -0.467 0.000 0.896 273 L HN 0.120 nan 8.230 nan 0.000 0.434 274 R N -0.284 119.987 120.500 -0.382 0.000 2.136 274 R HA -0.282 4.055 4.340 -0.005 0.000 0.242 274 R C 2.164 178.319 176.300 -0.242 0.000 1.131 274 R CA 2.082 57.901 56.100 -0.470 0.000 0.937 274 R CB -0.879 29.239 30.300 -0.302 0.000 0.863 274 R HN 0.612 nan 8.270 nan 0.000 0.435 275 E N 0.996 121.104 120.200 -0.153 0.000 2.097 275 E HA -0.192 4.155 4.350 -0.005 0.000 0.196 275 E C 1.947 178.496 176.600 -0.085 0.000 1.000 275 E CA 1.701 58.051 56.400 -0.083 0.000 0.804 275 E CB 0.035 29.697 29.700 -0.063 0.000 0.740 275 E HN 0.178 nan 8.360 nan 0.000 0.454 276 V N 0.793 120.620 119.914 -0.145 0.000 2.407 276 V HA -0.191 3.926 4.120 -0.005 0.000 0.248 276 V C 2.386 178.434 176.094 -0.077 0.000 1.055 276 V CA 1.481 63.711 62.300 -0.118 0.000 1.049 276 V CB -0.014 31.685 31.823 -0.206 0.000 0.662 276 V HN 0.273 nan 8.190 nan 0.000 0.455 277 V N -0.129 119.722 119.914 -0.106 0.000 2.951 277 V HA -0.122 3.995 4.120 -0.005 0.000 0.255 277 V C 2.000 178.114 176.094 0.033 0.000 1.088 277 V CA 1.718 63.991 62.300 -0.045 0.000 1.109 277 V CB -0.154 31.607 31.823 -0.104 0.000 0.724 277 V HN 0.567 nan 8.190 nan 0.000 0.471 278 D N -0.281 120.142 120.400 0.038 0.000 2.103 278 D HA -0.151 4.486 4.640 -0.005 0.000 0.199 278 D C 2.105 178.431 176.300 0.043 0.000 0.978 278 D CA 1.080 55.124 54.000 0.072 0.000 0.829 278 D CB -0.236 40.607 40.800 0.072 0.000 0.981 278 D HN 0.371 nan 8.370 nan 0.000 0.464 279 Q N 0.093 119.907 119.800 0.023 0.000 2.500 279 Q HA 0.007 4.344 4.340 -0.005 0.000 0.213 279 Q C 1.771 177.785 176.000 0.025 0.000 0.974 279 Q CA -0.004 55.811 55.803 0.020 0.000 0.918 279 Q CB -0.007 28.737 28.738 0.010 0.000 0.980 279 Q HN 0.092 nan 8.270 nan 0.000 0.505 280 V N -0.322 119.610 119.914 0.031 0.000 2.913 280 V HA -0.171 3.946 4.120 -0.005 0.000 0.260 280 V C 1.704 177.824 176.094 0.043 0.000 1.098 280 V CA 1.420 63.743 62.300 0.039 0.000 1.121 280 V CB -0.348 31.503 31.823 0.047 0.000 0.714 280 V HN 0.440 nan 8.190 nan 0.000 0.487 281 A N -0.592 122.253 122.820 0.041 0.000 1.968 281 A HA 0.102 4.420 4.320 -0.005 0.000 0.217 281 A C 2.263 179.864 177.584 0.028 0.000 1.169 281 A CA 1.793 53.852 52.037 0.037 0.000 0.638 281 A CB -0.437 18.583 19.000 0.035 0.000 0.812 281 A HN 0.668 nan 8.150 nan 0.000 0.446 282 A N -0.825 122.010 122.820 0.025 0.000 1.859 282 A HA 0.198 4.516 4.320 -0.005 0.000 0.212 282 A C 0.863 178.460 177.584 0.022 0.000 1.238 282 A CA 0.987 53.036 52.037 0.020 0.000 0.613 282 A CB -0.207 18.803 19.000 0.017 0.000 0.904 282 A HN 0.378 nan 8.150 nan 0.000 0.457 283 D N -0.800 119.614 120.400 0.023 0.000 2.168 283 D HA 0.423 5.060 4.640 -0.005 0.000 0.246 283 D C -2.270 174.048 176.300 0.030 0.000 1.050 283 D CA -2.014 52.000 54.000 0.024 0.000 0.857 283 D CB 1.826 42.638 40.800 0.021 0.000 1.169 283 D HN 0.038 nan 8.370 nan 0.000 0.453 284 P HA 0.203 nan 4.420 nan 0.000 0.267 284 P C 0.980 178.301 177.300 0.034 0.000 1.289 284 P CA -0.052 63.070 63.100 0.036 0.000 0.866 284 P CB 0.583 32.305 31.700 0.036 0.000 1.309 285 R N 0.550 121.067 120.500 0.029 0.000 2.127 285 R HA -0.065 4.273 4.340 -0.005 0.000 0.238 285 R C 1.383 177.705 176.300 0.037 0.000 1.134 285 R CA 1.108 57.225 56.100 0.029 0.000 0.975 285 R CB -0.542 29.772 30.300 0.024 0.000 0.865 285 R HN 0.214 nan 8.270 nan 0.000 0.447 286 N N 0.566 119.289 118.700 0.039 0.000 2.453 286 N HA -0.116 4.621 4.740 -0.005 0.000 0.183 286 N C 1.653 177.199 175.510 0.059 0.000 1.041 286 N CA 0.453 53.531 53.050 0.047 0.000 0.900 286 N CB -0.266 38.242 38.487 0.035 0.000 0.961 286 N HN 0.051 nan 8.380 nan 0.000 0.443 287 V N 1.398 121.347 119.914 0.058 0.000 2.255 287 V HA -0.254 3.863 4.120 -0.005 0.000 0.247 287 V C 1.356 177.498 176.094 0.080 0.000 1.051 287 V CA 2.036 64.378 62.300 0.070 0.000 1.018 287 V CB -0.304 31.552 31.823 0.056 0.000 0.641 287 V HN 0.099 nan 8.190 nan 0.000 0.445 288 D N -0.178 120.260 120.400 0.063 0.000 2.117 288 D HA -0.107 4.530 4.640 -0.005 0.000 0.197 288 D C 2.010 178.349 176.300 0.064 0.000 0.987 288 D CA 1.774 55.808 54.000 0.056 0.000 0.829 288 D CB -0.261 40.561 40.800 0.037 0.000 0.961 288 D HN 0.526 nan 8.370 nan 0.000 0.460 289 I N 0.819 121.435 120.570 0.077 0.000 2.226 289 I HA -0.250 3.917 4.170 -0.005 0.000 0.245 289 I C 2.403 178.649 176.117 0.215 0.000 1.100 289 I CA 0.946 62.317 61.300 0.118 0.000 1.374 289 I CB -0.250 37.827 38.000 0.129 0.000 1.057 289 I HN -0.055 nan 8.210 nan 0.000 0.413 290 A N 0.859 123.778 122.820 0.165 0.000 1.883 290 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 290 A C 2.177 179.855 177.584 0.157 0.000 1.186 290 A CA 1.620 53.751 52.037 0.157 0.000 0.624 290 A CB -0.809 18.252 19.000 0.102 0.000 0.822 290 A HN 0.304 nan 8.150 nan 0.000 0.444 291 L N -0.274 121.024 121.223 0.124 0.000 2.083 291 L HA -0.160 4.177 4.340 -0.005 0.000 0.209 291 L C 2.537 179.439 176.870 0.053 0.000 1.083 291 L CA 1.846 56.739 54.840 0.088 0.000 0.752 291 L CB -0.544 41.576 42.059 0.101 0.000 0.899 291 L HN 0.406 nan 8.230 nan 0.000 0.433 292 E N -1.047 119.175 120.200 0.037 0.000 2.085 292 E HA -0.253 4.094 4.350 -0.005 0.000 0.194 292 E C 2.313 178.854 176.600 -0.100 0.000 0.994 292 E CA 1.541 57.909 56.400 -0.052 0.000 0.801 292 E CB -0.149 29.487 29.700 -0.107 0.000 0.743 292 E HN 0.505 nan 8.360 nan 0.000 0.453 293 Y N 0.148 120.410 120.300 -0.063 0.000 2.163 293 Y HA -0.202 4.345 4.550 -0.005 0.000 0.288 293 Y C 2.323 178.267 175.900 0.074 0.000 1.136 293 Y CA 1.167 59.233 58.100 -0.057 0.000 1.147 293 Y CB -0.342 38.095 38.460 -0.038 0.000 0.987 293 Y HN 0.084 nan 8.280 nan 0.000 0.509 294 L N -0.201 121.125 121.223 0.171 0.000 2.046 294 L HA -0.057 4.280 4.340 -0.005 0.000 0.208 294 L C 2.401 179.290 176.870 0.032 0.000 1.077 294 L CA 2.152 57.019 54.840 0.045 0.000 0.747 294 L CB -1.197 40.773 42.059 -0.147 0.000 0.896 294 L HN 0.195 nan 8.230 nan 0.000 0.432 295 G N -0.710 108.103 108.800 0.021 0.000 2.440 295 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.218 295 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.218 295 G C 1.655 176.576 174.900 0.035 0.000 1.154 295 G CA 0.915 46.021 45.100 0.010 0.000 0.767 295 G HN 0.438 nan 8.290 nan 0.000 0.552 296 K N 0.600 121.041 120.400 0.069 0.000 2.366 296 K HA 0.081 4.398 4.320 -0.005 0.000 0.198 296 K C 1.521 178.274 176.600 0.255 0.000 1.044 296 K CA 0.521 56.886 56.287 0.128 0.000 0.973 296 K CB 0.145 32.679 32.500 0.057 0.000 0.767 296 K HN 0.431 nan 8.250 nan 0.000 0.475 297 S N 0.358 116.210 115.700 0.253 0.000 2.693 297 S HA 0.229 4.696 4.470 -0.005 0.000 0.276 297 S C 0.356 174.955 174.600 -0.002 0.000 1.192 297 S CA -0.748 57.519 58.200 0.111 0.000 0.994 297 S CB 1.491 64.755 63.200 0.107 0.000 1.012 297 S HN -0.019 nan 8.310 nan 0.000 0.550 298 K N 0.451 120.807 120.400 -0.073 0.000 2.500 298 K HA 0.249 4.567 4.320 -0.005 0.000 0.206 298 K C 1.665 178.189 176.600 -0.126 0.000 1.034 298 K CA 0.133 56.361 56.287 -0.098 0.000 1.179 298 K CB -0.328 32.096 32.500 -0.126 0.000 0.884 298 K HN 0.795 nan 8.250 nan 0.000 0.493 299 G N 1.263 110.019 108.800 -0.073 0.000 2.422 299 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.218 299 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.218 299 G C 1.364 176.249 174.900 -0.025 0.000 1.146 299 G CA 0.460 45.552 45.100 -0.014 0.000 0.769 299 G HN 0.185 nan 8.290 nan 0.000 0.547 300 I N 1.170 121.700 120.570 -0.066 0.000 2.252 300 I HA -0.180 3.987 4.170 -0.005 0.000 0.245 300 I C 2.947 179.035 176.117 -0.047 0.000 1.102 300 I CA 1.869 63.143 61.300 -0.044 0.000 1.385 300 I CB -0.442 37.529 38.000 -0.048 0.000 1.064 300 I HN 0.399 nan 8.210 nan 0.000 0.414 301 Q N 1.177 120.925 119.800 -0.085 0.000 2.187 301 Q HA -0.116 4.221 4.340 -0.005 0.000 0.199 301 Q C 2.113 178.011 176.000 -0.171 0.000 0.957 301 Q CA 1.207 56.952 55.803 -0.098 0.000 0.857 301 Q CB -0.355 28.334 28.738 -0.082 0.000 0.929 301 Q HN 0.278 nan 8.270 nan 0.000 0.453 302 R N 0.156 120.466 120.500 -0.316 0.000 2.120 302 R HA 0.001 4.338 4.340 -0.005 0.000 0.234 302 R C 2.252 178.257 176.300 -0.492 0.000 1.123 302 R CA 1.279 56.998 56.100 -0.635 0.000 0.975 302 R CB -0.410 29.120 30.300 -1.284 0.000 0.866 302 R HN 0.464 nan 8.270 nan 0.000 0.446 303 A N 0.928 123.668 122.820 -0.132 0.000 1.929 303 A HA -0.144 4.173 4.320 -0.005 0.000 0.216 303 A C 2.091 179.741 177.584 0.110 0.000 1.176 303 A CA 1.080 53.237 52.037 0.201 0.000 0.628 303 A CB -0.333 18.824 19.000 0.262 0.000 0.816 303 A HN 0.216 nan 8.150 nan 0.000 0.444 304 R N -0.070 120.451 120.500 0.034 0.000 2.081 304 R HA -0.193 4.144 4.340 -0.005 0.000 0.235 304 R C 2.057 178.371 176.300 0.023 0.000 1.131 304 R CA 1.921 58.039 56.100 0.030 0.000 0.960 304 R CB -0.267 30.037 30.300 0.006 0.000 0.856 304 R HN 0.451 nan 8.270 nan 0.000 0.436 305 E N 0.592 120.781 120.200 -0.019 0.000 2.085 305 E HA -0.212 4.135 4.350 -0.005 0.000 0.194 305 E C 1.749 178.366 176.600 0.029 0.000 0.994 305 E CA 1.401 57.788 56.400 -0.020 0.000 0.801 305 E CB -0.367 29.288 29.700 -0.075 0.000 0.743 305 E HN 0.358 nan 8.360 nan 0.000 0.453 306 L N 0.037 121.306 121.223 0.076 0.000 2.141 306 L HA 0.096 4.433 4.340 -0.005 0.000 0.209 306 L C 2.151 179.173 176.870 0.253 0.000 1.094 306 L CA 1.981 56.928 54.840 0.178 0.000 0.763 306 L CB -0.948 41.289 42.059 0.296 0.000 0.908 306 L HN 0.198 nan 8.230 nan 0.000 0.437 307 A N -0.640 122.295 122.820 0.191 0.000 1.902 307 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 307 A C 2.271 179.943 177.584 0.147 0.000 1.181 307 A CA 2.110 54.249 52.037 0.171 0.000 0.623 307 A CB -0.512 18.553 19.000 0.108 0.000 0.818 307 A HN 0.508 nan 8.150 nan 0.000 0.443 308 M N -1.063 118.594 119.600 0.095 0.000 2.117 308 M HA -0.176 4.301 4.480 -0.005 0.000 0.262 308 M C 2.024 178.352 176.300 0.047 0.000 1.065 308 M CA 1.748 57.088 55.300 0.067 0.000 1.114 308 M CB -0.530 32.095 32.600 0.041 0.000 1.361 308 M HN 0.477 nan 8.290 nan 0.000 0.408 309 E N -0.585 119.624 120.200 0.015 0.000 2.160 309 E HA -0.207 4.140 4.350 -0.005 0.000 0.195 309 E C 1.936 178.459 176.600 -0.129 0.000 0.991 309 E CA 0.986 57.343 56.400 -0.073 0.000 0.810 309 E CB -0.059 29.561 29.700 -0.133 0.000 0.742 309 E HN 0.551 nan 8.360 nan 0.000 0.466 310 H N -0.724 118.355 119.070 0.015 0.000 2.415 310 H HA 0.113 4.666 4.556 -0.005 0.000 0.297 310 H C 2.127 177.442 175.328 -0.022 0.000 1.048 310 H CA 1.096 57.141 56.048 -0.004 0.000 1.365 310 H CB -0.019 29.744 29.762 0.001 0.000 1.421 310 H HN 0.188 nan 8.280 nan 0.000 0.533 311 A N 1.503 124.387 122.820 0.107 0.000 1.908 311 A HA -0.225 4.092 4.320 -0.005 0.000 0.218 311 A C 2.224 179.827 177.584 0.032 0.000 1.181 311 A CA 1.887 53.953 52.037 0.048 0.000 0.627 311 A CB -0.784 18.257 19.000 0.069 0.000 0.818 311 A HN 0.515 nan 8.150 nan 0.000 0.445 312 N N -0.113 118.611 118.700 0.039 0.000 2.069 312 N HA -0.113 4.624 4.740 -0.005 0.000 0.191 312 N C 1.627 177.152 175.510 0.024 0.000 1.031 312 N CA 1.449 54.519 53.050 0.034 0.000 0.852 312 N CB -0.319 38.180 38.487 0.020 0.000 1.018 312 N HN 0.430 nan 8.380 nan 0.000 0.423 313 L N 0.612 121.839 121.223 0.007 0.000 2.131 313 L HA -0.136 4.202 4.340 -0.005 0.000 0.210 313 L C 2.529 179.424 176.870 0.043 0.000 1.092 313 L CA 0.686 55.534 54.840 0.013 0.000 0.759 313 L CB -0.545 41.509 42.059 -0.009 0.000 0.903 313 L HN 0.259 nan 8.230 nan 0.000 0.435 314 A N 0.196 123.030 122.820 0.024 0.000 1.858 314 A HA -0.173 4.144 4.320 -0.005 0.000 0.216 314 A C 2.570 180.268 177.584 0.190 0.000 1.190 314 A CA 1.715 53.773 52.037 0.035 0.000 0.617 314 A CB -0.761 18.102 19.000 -0.229 0.000 0.827 314 A HN 0.381 nan 8.150 nan 0.000 0.443 315 A N -0.059 122.821 122.820 0.099 0.000 1.883 315 A HA 0.067 4.384 4.320 -0.005 0.000 0.217 315 A C 2.531 180.154 177.584 0.064 0.000 1.186 315 A CA 2.481 54.560 52.037 0.070 0.000 0.624 315 A CB -1.158 17.849 19.000 0.011 0.000 0.822 315 A HN 1.170 nan 8.150 nan 0.000 0.444 316 A N -0.231 122.625 122.820 0.059 0.000 1.908 316 A HA 0.094 4.411 4.320 -0.005 0.000 0.218 316 A C 2.523 180.138 177.584 0.051 0.000 1.181 316 A CA 2.355 54.419 52.037 0.046 0.000 0.627 316 A CB -1.069 17.953 19.000 0.037 0.000 0.818 316 A HN 1.144 nan 8.150 nan 0.000 0.445 317 A N 0.001 122.870 122.820 0.082 0.000 1.877 317 A HA -0.075 4.243 4.320 -0.005 0.000 0.216 317 A C 1.995 179.607 177.584 0.046 0.000 1.186 317 A CA 1.680 53.768 52.037 0.085 0.000 0.620 317 A CB -0.516 18.571 19.000 0.144 0.000 0.822 317 A HN 0.409 nan 8.150 nan 0.000 0.443 318 I N 0.211 120.799 120.570 0.030 0.000 2.163 318 I HA -0.204 3.963 4.170 -0.005 0.000 0.243 318 I C 2.689 178.786 176.117 -0.032 0.000 1.085 318 I CA 1.574 62.840 61.300 -0.058 0.000 1.347 318 I CB -2.068 35.859 38.000 -0.122 0.000 1.044 318 I HN 0.346 nan 8.210 nan 0.000 0.408 319 G N -0.242 108.554 108.800 -0.006 0.000 2.448 319 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.219 319 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.219 319 G C 1.638 176.538 174.900 0.000 0.000 1.127 319 G CA 0.781 45.880 45.100 -0.002 0.000 0.766 319 G HN 0.420 nan 8.290 nan 0.000 0.552 320 S N 0.120 115.824 115.700 0.007 0.000 2.650 320 S HA 0.280 4.747 4.470 -0.005 0.000 0.219 320 S C 0.897 175.498 174.600 0.002 0.000 0.960 320 S CA -0.383 57.822 58.200 0.008 0.000 0.925 320 S CB -0.114 63.097 63.200 0.018 0.000 0.775 320 S HN 0.229 nan 8.310 nan 0.000 0.525 321 L N 2.446 123.664 121.223 -0.008 0.000 2.467 321 L HA 0.201 4.538 4.340 -0.005 0.000 0.270 321 L C -2.060 174.803 176.870 -0.012 0.000 1.205 321 L CA -1.866 52.966 54.840 -0.014 0.000 0.828 321 L CB -0.276 41.764 42.059 -0.032 0.000 1.101 321 L HN -0.026 nan 8.230 nan 0.000 0.479 322 P HA -0.024 nan 4.420 nan 0.000 0.264 322 P C -0.826 176.467 177.300 -0.012 0.000 1.183 322 P CA -0.178 62.916 63.100 -0.009 0.000 0.763 322 P CB 0.273 31.968 31.700 -0.009 0.000 0.807 323 E N 1.442 121.637 120.200 -0.009 0.000 2.384 323 E HA 0.225 4.572 4.350 -0.005 0.000 0.266 323 E C -0.441 176.153 176.600 -0.011 0.000 1.012 323 E CA -0.303 56.091 56.400 -0.010 0.000 0.901 323 E CB 0.396 30.091 29.700 -0.007 0.000 0.967 323 E HN 0.263 nan 8.360 nan 0.000 0.435 324 T N 1.648 116.194 114.554 -0.014 0.000 2.924 324 T HA 0.236 4.583 4.350 -0.005 0.000 0.291 324 T C -0.515 174.178 174.700 -0.012 0.000 1.045 324 T CA -0.451 61.641 62.100 -0.014 0.000 1.015 324 T CB 1.098 69.955 68.868 -0.018 0.000 1.103 324 T HN 0.672 nan 8.240 nan 0.000 0.496 325 D N 1.351 121.745 120.400 -0.010 0.000 2.440 325 D HA 0.135 4.772 4.640 -0.005 0.000 0.216 325 D C 0.132 176.426 176.300 -0.009 0.000 1.150 325 D CA -0.327 53.668 54.000 -0.009 0.000 0.832 325 D CB -0.143 40.653 40.800 -0.007 0.000 0.992 325 D HN 0.305 nan 8.370 nan 0.000 0.502 326 N N 1.217 119.910 118.700 -0.012 0.000 2.422 326 N HA 0.059 4.796 4.740 -0.005 0.000 0.266 326 N C 0.678 176.179 175.510 -0.014 0.000 1.007 326 N CA -0.147 52.896 53.050 -0.012 0.000 0.941 326 N CB 1.836 40.315 38.487 -0.013 0.000 1.115 326 N HN -0.237 nan 8.380 nan 0.000 0.492 327 E N 2.203 122.395 120.200 -0.012 0.000 2.204 327 E HA -0.110 4.237 4.350 -0.005 0.000 0.194 327 E C 0.445 177.036 176.600 -0.016 0.000 0.989 327 E CA 1.099 57.491 56.400 -0.013 0.000 0.824 327 E CB 0.128 29.822 29.700 -0.009 0.000 0.756 327 E HN 0.693 nan 8.360 nan 0.000 0.477 328 D N -1.439 118.952 120.400 -0.016 0.000 2.137 328 D HA -0.071 4.566 4.640 -0.005 0.000 0.202 328 D C 1.743 178.027 176.300 -0.027 0.000 0.970 328 D CA 0.740 54.729 54.000 -0.019 0.000 0.837 328 D CB 0.196 40.987 40.800 -0.016 0.000 0.981 328 D HN 0.033 nan 8.370 nan 0.000 0.475 329 V N 0.615 120.512 119.914 -0.027 0.000 2.407 329 V HA -0.205 3.912 4.120 -0.005 0.000 0.248 329 V C 2.265 178.335 176.094 -0.041 0.000 1.055 329 V CA 1.509 63.788 62.300 -0.035 0.000 1.049 329 V CB -0.336 31.469 31.823 -0.030 0.000 0.662 329 V HN 0.193 nan 8.190 nan 0.000 0.455 330 K N -0.277 120.103 120.400 -0.033 0.000 2.097 330 K HA -0.179 4.138 4.320 -0.005 0.000 0.205 330 K C 2.405 178.983 176.600 -0.037 0.000 1.050 330 K CA 1.357 57.625 56.287 -0.032 0.000 0.938 330 K CB -0.216 32.270 32.500 -0.022 0.000 0.718 330 K HN 0.296 nan 8.250 nan 0.000 0.442 331 R N 0.630 121.109 120.500 -0.034 0.000 2.081 331 R HA -0.090 4.247 4.340 -0.005 0.000 0.235 331 R C 2.184 178.453 176.300 -0.053 0.000 1.131 331 R CA 1.680 57.759 56.100 -0.036 0.000 0.960 331 R CB -0.035 30.249 30.300 -0.027 0.000 0.856 331 R HN 0.024 nan 8.270 nan 0.000 0.436 332 S N 0.130 115.794 115.700 -0.061 0.000 2.383 332 S HA -0.061 4.406 4.470 -0.005 0.000 0.227 332 S C 1.766 176.299 174.600 -0.112 0.000 1.026 332 S CA 1.009 59.158 58.200 -0.084 0.000 0.981 332 S CB -0.101 63.051 63.200 -0.079 0.000 0.818 332 S HN 0.379 nan 8.310 nan 0.000 0.472 333 R N 0.898 121.338 120.500 -0.100 0.000 2.075 333 R HA 0.074 4.411 4.340 -0.005 0.000 0.232 333 R C 2.572 178.809 176.300 -0.106 0.000 1.126 333 R CA 0.955 56.985 56.100 -0.117 0.000 0.963 333 R CB -0.191 30.056 30.300 -0.089 0.000 0.858 333 R HN 0.295 nan 8.270 nan 0.000 0.435 334 R N 0.318 120.773 120.500 -0.074 0.000 2.091 334 R HA -0.106 4.231 4.340 -0.005 0.000 0.238 334 R C 2.343 178.597 176.300 -0.076 0.000 1.136 334 R CA 1.445 57.511 56.100 -0.058 0.000 0.959 334 R CB -0.371 29.909 30.300 -0.033 0.000 0.856 334 R HN 0.214 nan 8.270 nan 0.000 0.437 335 A N 1.210 123.973 122.820 -0.095 0.000 1.877 335 A HA -0.148 4.169 4.320 -0.005 0.000 0.216 335 A C 2.190 179.687 177.584 -0.145 0.000 1.186 335 A CA 1.222 53.185 52.037 -0.123 0.000 0.620 335 A CB -0.561 18.358 19.000 -0.136 0.000 0.822 335 A HN 0.184 nan 8.150 nan 0.000 0.443 336 L N -0.627 120.497 121.223 -0.165 0.000 2.083 336 L HA -0.171 4.166 4.340 -0.005 0.000 0.209 336 L C 2.480 179.316 176.870 -0.056 0.000 1.083 336 L CA 1.145 55.881 54.840 -0.173 0.000 0.752 336 L CB -0.469 41.310 42.059 -0.465 0.000 0.899 336 L HN 0.386 nan 8.230 nan 0.000 0.433 337 I N -0.310 120.194 120.570 -0.110 0.000 2.179 337 I HA -0.314 3.853 4.170 -0.005 0.000 0.242 337 I C 2.478 178.420 176.117 -0.292 0.000 1.088 337 I CA 1.501 62.711 61.300 -0.150 0.000 1.357 337 I CB -0.500 37.423 38.000 -0.128 0.000 1.051 337 I HN 0.412 nan 8.210 nan 0.000 0.409 338 D N 1.347 121.642 120.400 -0.175 0.000 2.133 338 D HA -0.233 4.404 4.640 -0.005 0.000 0.192 338 D C 2.127 178.370 176.300 -0.096 0.000 1.001 338 D CA 1.658 55.599 54.000 -0.098 0.000 0.844 338 D CB -0.034 40.746 40.800 -0.032 0.000 0.944 338 D HN 0.093 nan 8.370 nan 0.000 0.447 339 L N 0.965 122.123 121.223 -0.110 0.000 2.189 339 L HA -0.120 4.217 4.340 -0.005 0.000 0.214 339 L C 2.724 179.568 176.870 -0.045 0.000 1.097 339 L CA 1.323 56.109 54.840 -0.089 0.000 0.764 339 L CB -1.461 40.534 42.059 -0.106 0.000 0.900 339 L HN 0.113 nan 8.230 nan 0.000 0.436 340 T N -2.039 112.461 114.554 -0.090 0.000 2.867 340 T HA -0.162 4.185 4.350 -0.005 0.000 0.268 340 T C 1.678 176.358 174.700 -0.034 0.000 1.057 340 T CA 1.360 63.400 62.100 -0.099 0.000 1.136 340 T CB -0.136 68.642 68.868 -0.150 0.000 0.874 340 T HN 0.548 nan 8.240 nan 0.000 0.466 341 H N -0.278 118.813 119.070 0.034 0.000 2.431 341 H HA 0.222 4.775 4.556 -0.005 0.000 0.295 341 H C 2.604 177.954 175.328 0.037 0.000 1.038 341 H CA 0.474 56.541 56.048 0.031 0.000 1.360 341 H CB 0.278 30.056 29.762 0.026 0.000 1.433 341 H HN 0.117 nan 8.280 nan 0.000 0.536 342 R N 0.314 120.906 120.500 0.153 0.000 2.115 342 R HA -0.069 4.268 4.340 -0.005 0.000 0.226 342 R C 2.263 178.631 176.300 0.114 0.000 1.100 342 R CA 0.671 56.846 56.100 0.125 0.000 0.980 342 R CB -0.171 30.204 30.300 0.125 0.000 0.875 342 R HN 0.149 nan 8.270 nan 0.000 0.445 343 V N 1.332 121.311 119.914 0.108 0.000 2.594 343 V HA -0.199 3.918 4.120 -0.005 0.000 0.253 343 V C 1.757 177.896 176.094 0.075 0.000 1.069 343 V CA 1.514 63.891 62.300 0.128 0.000 1.082 343 V CB -0.167 31.738 31.823 0.137 0.000 0.680 343 V HN 0.238 nan 8.190 nan 0.000 0.469 344 I N -0.078 120.538 120.570 0.077 0.000 2.703 344 I HA -0.023 4.145 4.170 -0.005 0.000 0.259 344 I C 2.036 178.181 176.117 0.046 0.000 1.151 344 I CA 1.546 62.881 61.300 0.058 0.000 1.470 344 I CB -1.367 36.676 38.000 0.072 0.000 1.112 344 I HN 0.359 nan 8.210 nan 0.000 0.437 345 T N 1.702 116.291 114.554 0.059 0.000 3.054 345 T HA 0.141 4.488 4.350 -0.005 0.000 0.255 345 T C 0.926 175.655 174.700 0.048 0.000 1.035 345 T CA -0.482 61.647 62.100 0.049 0.000 0.941 345 T CB 0.032 68.932 68.868 0.054 0.000 1.026 345 T HN 0.367 nan 8.240 nan 0.000 0.533 346 R N 2.812 123.344 120.500 0.053 0.000 2.861 346 R HA 0.328 4.665 4.340 -0.005 0.000 0.268 346 R C -0.226 176.093 176.300 0.031 0.000 1.027 346 R CA -0.176 55.956 56.100 0.053 0.000 1.163 346 R CB -0.066 30.276 30.300 0.069 0.000 1.060 346 R HN 0.241 nan 8.270 nan 0.000 0.483 347 N N 0.000 118.720 118.700 0.034 0.000 1.763 347 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 347 N CA 0.000 53.064 53.050 0.023 0.000 0.885 347 N CB 0.000 38.501 38.487 0.023 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667