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_A DATA FIRST_RESID 8 DATA SEQUENCE LDPFSLVADE LSLLSNKLRE MVLAEVPKLA SAAEYFFKRG VQGKQFRSTI DATA SEQUENCE LLLMATALDV XXXXXXXXXX XXXXXSELRV 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 K 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 0.000 176.906 176.870 0.060 0.000 1.165 8 L CA 0.000 54.865 54.840 0.042 0.000 0.813 8 L CB 0.000 42.079 42.059 0.033 0.000 0.961 9 D N 4.272 124.718 120.400 0.077 0.000 2.493 9 D HA 0.093 4.732 4.640 -0.001 0.000 0.240 9 D C -1.289 175.105 176.300 0.157 0.000 1.142 9 D CA -0.727 53.345 54.000 0.120 0.000 0.872 9 D CB 1.691 42.562 40.800 0.119 0.000 1.173 9 D HN 0.078 nan 8.370 nan 0.000 0.467 10 P HA -0.141 nan 4.420 nan 0.000 0.218 10 P C 1.438 178.777 177.300 0.065 0.000 1.149 10 P CA 1.101 64.258 63.100 0.095 0.000 0.817 10 P CB -0.029 31.691 31.700 0.034 0.000 0.785 11 F N 0.033 120.020 119.950 0.062 0.000 2.163 11 F HA -0.036 4.490 4.527 -0.002 0.000 0.297 11 F C 2.830 178.667 175.800 0.063 0.000 1.094 11 F CA 1.056 59.106 58.000 0.083 0.000 1.290 11 F CB -1.019 38.048 39.000 0.111 0.000 1.017 11 F HN -0.115 nan 8.300 nan 0.000 0.483 12 S N 0.233 116.088 115.700 0.259 0.000 2.406 12 S HA -0.119 4.351 4.470 -0.001 0.000 0.228 12 S C 1.842 176.501 174.600 0.098 0.000 1.020 12 S CA 0.501 58.789 58.200 0.147 0.000 0.965 12 S CB -0.423 62.846 63.200 0.115 0.000 0.798 12 S HN 0.220 nan 8.310 nan 0.000 0.488 13 L N 0.750 122.026 121.223 0.089 0.000 2.549 13 L HA 0.183 4.522 4.340 -0.001 0.000 0.229 13 L C 1.378 178.268 176.870 0.034 0.000 1.158 13 L CA 1.125 55.996 54.840 0.051 0.000 0.842 13 L CB 0.095 42.179 42.059 0.041 0.000 0.952 13 L HN 0.201 nan 8.230 nan 0.000 0.452 14 V N -2.066 117.872 119.914 0.039 0.000 3.392 14 V HA 0.298 4.417 4.120 -0.001 0.000 0.285 14 V C 2.039 178.155 176.094 0.036 0.000 1.582 14 V CA 0.662 62.975 62.300 0.021 0.000 1.034 14 V CB 0.664 32.481 31.823 -0.010 0.000 0.846 14 V HN 0.364 nan 8.190 nan 0.000 0.431 15 A N 0.210 123.067 122.820 0.061 0.000 1.927 15 A HA -0.277 4.042 4.320 -0.001 0.000 0.220 15 A C 1.765 179.378 177.584 0.049 0.000 1.185 15 A CA 2.596 54.674 52.037 0.069 0.000 0.639 15 A CB -0.408 18.642 19.000 0.084 0.000 0.820 15 A HN 0.583 nan 8.150 nan 0.000 0.451 16 D N -1.259 119.165 120.400 0.039 0.000 2.162 16 D HA -0.077 4.562 4.640 -0.001 0.000 0.203 16 D C 1.880 178.196 176.300 0.026 0.000 0.967 16 D CA 1.230 55.249 54.000 0.031 0.000 0.840 16 D CB -0.342 40.474 40.800 0.026 0.000 0.972 16 D HN 0.718 nan 8.370 nan 0.000 0.482 17 E N 0.136 120.349 120.200 0.023 0.000 2.204 17 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 17 E C 2.055 178.668 176.600 0.022 0.000 0.990 17 E CA 0.243 56.654 56.400 0.018 0.000 0.821 17 E CB 0.025 29.732 29.700 0.012 0.000 0.750 17 E HN 0.069 nan 8.360 nan 0.000 0.477 18 L N -0.065 121.174 121.223 0.028 0.000 2.093 18 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 18 L C 2.358 179.251 176.870 0.038 0.000 1.085 18 L CA 1.463 56.323 54.840 0.033 0.000 0.755 18 L CB -0.301 41.781 42.059 0.038 0.000 0.904 18 L HN 0.035 nan 8.230 nan 0.000 0.435 19 S N -1.043 114.679 115.700 0.036 0.000 2.387 19 S HA -0.137 4.332 4.470 -0.001 0.000 0.226 19 S C 2.017 176.637 174.600 0.033 0.000 1.026 19 S CA 1.215 59.437 58.200 0.036 0.000 0.972 19 S CB -0.350 62.870 63.200 0.032 0.000 0.814 19 S HN 0.485 nan 8.310 nan 0.000 0.477 20 L N 0.667 121.906 121.223 0.027 0.000 1.994 20 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 20 L C 2.153 179.038 176.870 0.024 0.000 1.071 20 L CA 1.359 56.212 54.840 0.022 0.000 0.745 20 L CB -0.369 41.700 42.059 0.017 0.000 0.892 20 L HN 0.301 nan 8.230 nan 0.000 0.431 21 L N -0.402 120.838 121.223 0.028 0.000 2.012 21 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 21 L C 2.832 179.733 176.870 0.052 0.000 1.073 21 L CA 1.937 56.797 54.840 0.034 0.000 0.748 21 L CB -1.091 40.991 42.059 0.038 0.000 0.891 21 L HN 0.314 nan 8.230 nan 0.000 0.431 22 S N -0.658 115.081 115.700 0.065 0.000 2.365 22 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 22 S C 1.890 176.538 174.600 0.080 0.000 1.039 22 S CA 1.640 59.897 58.200 0.095 0.000 1.033 22 S CB -0.251 62.997 63.200 0.079 0.000 0.887 22 S HN 0.531 nan 8.310 nan 0.000 0.447 23 N N 0.433 119.162 118.700 0.048 0.000 2.270 23 N HA -0.082 4.657 4.740 -0.001 0.000 0.181 23 N C 1.779 177.295 175.510 0.011 0.000 1.016 23 N CA 0.910 53.978 53.050 0.030 0.000 0.870 23 N CB -0.201 38.300 38.487 0.023 0.000 0.979 23 N HN 0.343 nan 8.380 nan 0.000 0.431 24 K N 1.351 121.755 120.400 0.007 0.000 2.026 24 K HA -0.040 4.279 4.320 -0.001 0.000 0.208 24 K C 1.898 178.472 176.600 -0.043 0.000 1.048 24 K CA 0.656 56.936 56.287 -0.012 0.000 0.929 24 K CB -0.322 32.174 32.500 -0.006 0.000 0.713 24 K HN -0.068 nan 8.250 nan 0.000 0.439 25 L N 1.132 122.328 121.223 -0.044 0.000 2.089 25 L HA -0.226 4.113 4.340 -0.001 0.000 0.213 25 L C 2.303 179.028 176.870 -0.242 0.000 1.079 25 L CA 1.795 56.541 54.840 -0.157 0.000 0.758 25 L CB -0.983 41.036 42.059 -0.067 0.000 0.891 25 L HN 0.226 nan 8.230 nan 0.000 0.433 26 R N -0.220 120.218 120.500 -0.104 0.000 2.081 26 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 26 R C 2.240 178.503 176.300 -0.061 0.000 1.131 26 R CA 1.431 57.489 56.100 -0.070 0.000 0.960 26 R CB -0.147 30.157 30.300 0.007 0.000 0.856 26 R HN 0.644 nan 8.270 nan 0.000 0.436 27 E N 0.176 120.348 120.200 -0.046 0.000 2.072 27 E HA -0.181 4.168 4.350 -0.001 0.000 0.190 27 E C 1.889 178.465 176.600 -0.040 0.000 0.982 27 E CA 0.981 57.364 56.400 -0.030 0.000 0.803 27 E CB -0.347 29.342 29.700 -0.019 0.000 0.755 27 E HN 0.275 nan 8.360 nan 0.000 0.453 28 M N 1.007 120.563 119.600 -0.073 0.000 2.255 28 M HA -0.127 4.352 4.480 -0.001 0.000 0.259 28 M C 1.594 177.835 176.300 -0.098 0.000 1.071 28 M CA 1.148 56.392 55.300 -0.093 0.000 1.074 28 M CB 0.065 32.590 32.600 -0.126 0.000 1.384 28 M HN 0.031 nan 8.290 nan 0.000 0.415 29 V N -0.423 119.427 119.914 -0.108 0.000 3.578 29 V HA 0.108 4.227 4.120 -0.001 0.000 0.290 29 V C 0.307 176.502 176.094 0.167 0.000 1.376 29 V CA -0.097 62.196 62.300 -0.012 0.000 1.083 29 V CB 0.096 31.742 31.823 -0.294 0.000 0.911 29 V HN 0.202 nan 8.190 nan 0.000 0.433 30 L N 1.916 123.191 121.223 0.086 0.000 2.397 30 L HA 0.674 5.014 4.340 -0.001 0.000 0.271 30 L C 0.115 177.058 176.870 0.121 0.000 1.148 30 L CA 0.179 55.061 54.840 0.070 0.000 0.825 30 L CB 0.873 42.949 42.059 0.028 0.000 1.117 30 L HN 0.172 nan 8.230 nan 0.000 0.456 31 A N 4.667 127.506 122.820 0.031 0.000 2.540 31 A HA 0.594 4.913 4.320 -0.001 0.000 0.297 31 A C -1.179 176.373 177.584 -0.054 0.000 1.056 31 A CA -0.793 51.244 52.037 -0.000 0.000 0.700 31 A CB 0.991 19.900 19.000 -0.151 0.000 1.280 31 A HN 0.661 nan 8.150 nan 0.000 0.398 32 E N 1.486 121.671 120.200 -0.025 0.000 2.231 32 E HA 0.444 4.793 4.350 -0.001 0.000 0.277 32 E C -0.134 176.441 176.600 -0.042 0.000 0.999 32 E CA -0.853 55.526 56.400 -0.035 0.000 0.827 32 E CB 1.863 31.555 29.700 -0.014 0.000 1.101 32 E HN 0.463 nan 8.360 nan 0.000 0.393 33 V N 4.016 123.896 119.914 -0.058 0.000 2.843 33 V HA -0.098 4.022 4.120 -0.001 0.000 0.305 33 V C -1.037 175.010 176.094 -0.079 0.000 1.120 33 V CA -0.591 61.672 62.300 -0.062 0.000 1.254 33 V CB -0.019 31.767 31.823 -0.063 0.000 0.901 33 V HN 0.724 nan 8.190 nan 0.000 0.503 34 P HA -0.146 nan 4.420 nan 0.000 0.218 34 P C 1.432 178.697 177.300 -0.060 0.000 1.149 34 P CA 1.160 64.230 63.100 -0.051 0.000 0.817 34 P CB 0.375 32.055 31.700 -0.032 0.000 0.785 35 K N -0.531 119.831 120.400 -0.063 0.000 2.155 35 K HA -0.071 4.248 4.320 -0.001 0.000 0.203 35 K C 2.022 178.568 176.600 -0.091 0.000 1.052 35 K CA 0.531 56.780 56.287 -0.064 0.000 0.948 35 K CB -0.602 31.865 32.500 -0.054 0.000 0.728 35 K HN -0.069 nan 8.250 nan 0.000 0.448 36 L N 0.701 121.845 121.223 -0.132 0.000 2.156 36 L HA 0.076 4.415 4.340 -0.001 0.000 0.208 36 L C 1.974 178.694 176.870 -0.250 0.000 1.095 36 L CA 1.916 56.626 54.840 -0.218 0.000 0.770 36 L CB -1.069 40.809 42.059 -0.301 0.000 0.914 36 L HN 0.217 nan 8.230 nan 0.000 0.439 37 A N -1.236 121.474 122.820 -0.182 0.000 1.873 37 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 37 A C 2.403 179.961 177.584 -0.043 0.000 1.186 37 A CA 1.735 53.698 52.037 -0.123 0.000 0.616 37 A CB -0.839 18.115 19.000 -0.077 0.000 0.823 37 A HN 0.483 nan 8.150 nan 0.000 0.442 38 S N -0.177 115.505 115.700 -0.030 0.000 2.359 38 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 38 S C 2.308 176.935 174.600 0.046 0.000 1.035 38 S CA 1.381 59.591 58.200 0.016 0.000 1.018 38 S CB -0.473 62.727 63.200 0.000 0.000 0.876 38 S HN 0.793 nan 8.310 nan 0.000 0.448 39 A N 1.346 124.160 122.820 -0.011 0.000 1.873 39 A HA 0.136 4.455 4.320 -0.001 0.000 0.215 39 A C 2.349 179.992 177.584 0.098 0.000 1.186 39 A CA 1.740 53.770 52.037 -0.011 0.000 0.616 39 A CB -1.105 17.867 19.000 -0.046 0.000 0.823 39 A HN 0.527 nan 8.150 nan 0.000 0.442 40 A N -0.792 122.080 122.820 0.086 0.000 1.930 40 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 40 A C 1.928 179.724 177.584 0.354 0.000 1.175 40 A CA 1.863 54.034 52.037 0.224 0.000 0.627 40 A CB -0.377 18.702 19.000 0.132 0.000 0.815 40 A HN 0.531 nan 8.150 nan 0.000 0.443 41 E N -1.750 118.595 120.200 0.242 0.000 2.285 41 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 41 E C 1.468 178.249 176.600 0.302 0.000 0.997 41 E CA 0.434 57.004 56.400 0.282 0.000 0.845 41 E CB -0.377 29.403 29.700 0.134 0.000 0.782 41 E HN 0.648 nan 8.360 nan 0.000 0.491 42 Y N -0.416 119.909 120.300 0.041 0.000 2.133 42 Y HA -0.288 4.262 4.550 -0.001 0.000 0.279 42 Y C 0.848 176.555 175.900 -0.320 0.000 1.209 42 Y CA 1.772 59.752 58.100 -0.199 0.000 1.152 42 Y CB -0.092 38.146 38.460 -0.370 0.000 0.961 42 Y HN 0.077 nan 8.280 nan 0.000 0.512 43 F N -1.952 118.028 119.950 0.050 0.000 2.730 43 F HA 0.206 4.732 4.527 -0.001 0.000 0.295 43 F C 0.211 175.742 175.800 -0.448 0.000 1.143 43 F CA -0.194 57.668 58.000 -0.230 0.000 1.367 43 F CB -0.355 38.478 39.000 -0.279 0.000 0.970 43 F HN -0.057 nan 8.300 nan 0.000 0.514 44 F N -0.235 119.779 119.950 0.106 0.000 2.798 44 F HA 0.190 4.716 4.527 -0.002 0.000 0.328 44 F C 1.042 176.856 175.800 0.023 0.000 1.098 44 F CA -0.621 57.424 58.000 0.075 0.000 1.172 44 F CB 0.029 39.079 39.000 0.083 0.000 1.072 44 F HN -0.240 nan 8.300 nan 0.000 0.555 45 K N 0.907 121.373 120.400 0.110 0.000 2.107 45 K HA 0.292 4.611 4.320 -0.001 0.000 0.251 45 K C 0.401 177.013 176.600 0.020 0.000 1.012 45 K CA -0.840 55.473 56.287 0.045 0.000 0.920 45 K CB 1.024 33.511 32.500 -0.022 0.000 1.033 45 K HN -0.075 nan 8.250 nan 0.000 0.478 46 R N 0.186 120.695 120.500 0.014 0.000 2.504 46 R HA -0.079 4.261 4.340 -0.001 0.000 0.291 46 R C 0.637 176.930 176.300 -0.012 0.000 0.974 46 R CA 1.852 57.956 56.100 0.008 0.000 1.077 46 R CB -0.564 29.740 30.300 0.006 0.000 0.926 46 R HN 1.056 nan 8.270 nan 0.000 0.407 47 G N 2.214 111.009 108.800 -0.008 0.000 2.258 47 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.233 47 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.233 47 G C 0.232 175.118 174.900 -0.023 0.000 1.006 47 G CA 0.132 45.221 45.100 -0.017 0.000 0.620 47 G HN 0.521 nan 8.290 nan 0.000 0.511 48 V N 0.830 120.727 119.914 -0.029 0.000 3.070 48 V HA 0.249 4.368 4.120 -0.001 0.000 0.345 48 V C 1.592 177.697 176.094 0.018 0.000 1.403 48 V CA 0.982 63.272 62.300 -0.016 0.000 1.155 48 V CB 0.687 32.449 31.823 -0.102 0.000 1.140 48 V HN 0.400 nan 8.190 nan 0.000 0.505 49 Q N 1.367 121.162 119.800 -0.009 0.000 2.435 49 Q HA 0.443 4.782 4.340 -0.001 0.000 0.207 49 Q C 1.353 177.312 176.000 -0.068 0.000 0.956 49 Q CA 0.848 56.631 55.803 -0.034 0.000 0.917 49 Q CB 0.029 28.771 28.738 0.006 0.000 0.997 49 Q HN 0.698 nan 8.270 nan 0.000 0.497 50 G N 0.946 109.709 108.800 -0.062 0.000 2.796 50 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.571 50 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.571 50 G C -1.211 173.596 174.900 -0.154 0.000 1.370 50 G CA -0.699 44.339 45.100 -0.102 0.000 0.856 50 G HN 0.208 nan 8.290 nan 0.000 0.538 51 K N 0.444 120.680 120.400 -0.273 0.000 2.379 51 K HA 0.318 4.637 4.320 -0.001 0.000 0.284 51 K C 0.504 176.774 176.600 -0.550 0.000 1.044 51 K CA 0.129 56.113 56.287 -0.504 0.000 0.974 51 K CB 0.816 32.743 32.500 -0.956 0.000 0.962 51 K HN 0.521 nan 8.250 nan 0.000 0.474 52 Q N 2.878 122.481 119.800 -0.329 0.000 3.135 52 Q HA 0.100 4.439 4.340 -0.001 0.000 0.344 52 Q C -0.079 175.876 176.000 -0.075 0.000 1.321 52 Q CA -0.315 55.386 55.803 -0.169 0.000 1.050 52 Q CB 0.106 28.812 28.738 -0.055 0.000 1.498 52 Q HN 0.585 nan 8.270 nan 0.000 0.503 53 F N 0.172 120.046 119.950 -0.127 0.000 2.186 53 F HA -0.075 4.452 4.527 -0.001 0.000 0.299 53 F C 2.062 177.732 175.800 -0.216 0.000 1.090 53 F CA 0.942 58.822 58.000 -0.199 0.000 1.307 53 F CB -0.100 38.731 39.000 -0.283 0.000 1.019 53 F HN 0.274 nan 8.300 nan 0.000 0.489 54 R N -0.078 120.398 120.500 -0.041 0.000 2.070 54 R HA -0.131 4.208 4.340 -0.001 0.000 0.233 54 R C 2.404 178.676 176.300 -0.047 0.000 1.137 54 R CA 1.781 57.828 56.100 -0.089 0.000 0.945 54 R CB -0.824 29.381 30.300 -0.157 0.000 0.845 54 R HN 0.116 nan 8.270 nan 0.000 0.430 55 S N 0.048 115.729 115.700 -0.031 0.000 2.365 55 S HA -0.194 4.275 4.470 -0.001 0.000 0.225 55 S C 1.981 176.569 174.600 -0.020 0.000 1.039 55 S CA 1.988 60.181 58.200 -0.013 0.000 1.033 55 S CB -0.451 62.752 63.200 0.005 0.000 0.887 55 S HN 0.406 nan 8.310 nan 0.000 0.447 56 T N 2.333 116.873 114.554 -0.023 0.000 2.652 56 T HA -0.040 4.309 4.350 -0.001 0.000 0.267 56 T C 1.760 176.412 174.700 -0.081 0.000 1.039 56 T CA 1.342 63.404 62.100 -0.063 0.000 1.153 56 T CB -0.460 68.342 68.868 -0.110 0.000 0.863 56 T HN 0.284 nan 8.240 nan 0.000 0.428 57 I N 0.483 121.012 120.570 -0.069 0.000 2.286 57 I HA -0.138 4.031 4.170 -0.001 0.000 0.248 57 I C 2.211 178.309 176.117 -0.032 0.000 1.115 57 I CA 1.105 62.382 61.300 -0.038 0.000 1.392 57 I CB -0.265 37.737 38.000 0.004 0.000 1.065 57 I HN 0.209 nan 8.210 nan 0.000 0.418 58 L N -0.281 120.925 121.223 -0.028 0.000 2.027 58 L HA -0.198 4.141 4.340 -0.001 0.000 0.206 58 L C 2.454 179.307 176.870 -0.029 0.000 1.074 58 L CA 1.264 56.091 54.840 -0.022 0.000 0.745 58 L CB -0.475 41.575 42.059 -0.014 0.000 0.898 58 L HN 0.243 nan 8.230 nan 0.000 0.433 59 L N -0.630 120.575 121.223 -0.029 0.000 2.046 59 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 59 L C 2.506 179.352 176.870 -0.040 0.000 1.077 59 L CA 1.171 55.995 54.840 -0.027 0.000 0.747 59 L CB -0.543 41.504 42.059 -0.020 0.000 0.896 59 L HN 0.239 nan 8.230 nan 0.000 0.432 60 L N -1.133 120.056 121.223 -0.056 0.000 2.046 60 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 60 L C 2.645 179.460 176.870 -0.092 0.000 1.077 60 L CA 1.021 55.818 54.840 -0.072 0.000 0.747 60 L CB -0.347 41.658 42.059 -0.089 0.000 0.896 60 L HN 0.305 nan 8.230 nan 0.000 0.432 61 M N 0.015 119.554 119.600 -0.101 0.000 2.117 61 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 61 M C 2.334 178.590 176.300 -0.073 0.000 1.065 61 M CA 2.015 57.245 55.300 -0.117 0.000 1.114 61 M CB -0.523 32.021 32.600 -0.093 0.000 1.361 61 M HN 0.181 nan 8.290 nan 0.000 0.408 62 A N -1.052 121.739 122.820 -0.048 0.000 1.917 62 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 62 A C 2.204 179.768 177.584 -0.033 0.000 1.182 62 A CA 2.611 54.628 52.037 -0.032 0.000 0.633 62 A CB -1.510 17.477 19.000 -0.023 0.000 0.819 62 A HN 0.607 nan 8.150 nan 0.000 0.448 63 T N 0.004 114.535 114.554 -0.039 0.000 2.812 63 T HA 0.121 4.470 4.350 -0.001 0.000 0.264 63 T C 2.253 176.928 174.700 -0.041 0.000 1.042 63 T CA 1.310 63.390 62.100 -0.034 0.000 1.140 63 T CB -0.486 68.364 68.868 -0.031 0.000 0.870 63 T HN 0.617 nan 8.240 nan 0.000 0.445 64 A N 1.231 124.014 122.820 -0.061 0.000 1.917 64 A HA 0.038 4.357 4.320 -0.001 0.000 0.219 64 A C 0.928 178.479 177.584 -0.055 0.000 1.182 64 A CA 1.068 53.061 52.037 -0.072 0.000 0.633 64 A CB -0.827 18.100 19.000 -0.123 0.000 0.819 64 A HN 0.412 nan 8.150 nan 0.000 0.448 65 L N 0.682 121.875 121.223 -0.049 0.000 2.331 65 L HA 0.511 4.850 4.340 -0.001 0.000 0.278 65 L C -0.300 176.556 176.870 -0.023 0.000 1.106 65 L CA 0.252 55.073 54.840 -0.031 0.000 0.824 65 L CB 0.868 42.913 42.059 -0.024 0.000 1.142 65 L HN 0.242 nan 8.230 nan 0.000 0.443 66 D N -0.437 119.953 120.400 -0.017 0.000 2.792 66 D HA 0.394 5.033 4.640 -0.001 0.000 0.335 66 D C -1.092 175.202 176.300 -0.009 0.000 1.353 66 D CA -0.341 53.652 54.000 -0.013 0.000 0.839 66 D CB 1.608 42.399 40.800 -0.014 0.000 1.396 66 D HN 0.225 nan 8.370 nan 0.000 0.479 84 E N 1.398 121.596 120.200 -0.003 0.000 2.072 84 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 84 E C 1.997 178.594 176.600 -0.004 0.000 0.985 84 E CA 1.635 58.033 56.400 -0.003 0.000 0.801 84 E CB -0.143 29.555 29.700 -0.003 0.000 0.750 84 E HN 0.807 nan 8.360 nan 0.000 0.452 85 L N -0.833 120.387 121.223 -0.004 0.000 2.477 85 L HA 0.231 4.570 4.340 -0.001 0.000 0.220 85 L C 2.279 179.146 176.870 -0.005 0.000 1.106 85 L CA 0.417 55.254 54.840 -0.005 0.000 0.851 85 L CB 0.125 42.181 42.059 -0.005 0.000 0.994 85 L HN -0.130 nan 8.230 nan 0.000 0.462 86 R N 0.654 121.151 120.500 -0.005 0.000 2.096 86 R HA -0.072 4.267 4.340 -0.001 0.000 0.235 86 R C 2.093 178.391 176.300 -0.004 0.000 1.127 86 R CA 1.946 58.043 56.100 -0.005 0.000 0.968 86 R CB -0.843 29.454 30.300 -0.005 0.000 0.861 86 R HN 0.381 nan 8.270 nan 0.000 0.440 87 V N 0.536 120.448 119.914 -0.004 0.000 2.324 87 V HA -0.299 3.820 4.120 -0.001 0.000 0.250 87 V C 2.256 178.346 176.094 -0.006 0.000 1.060 87 V CA 2.200 64.497 62.300 -0.005 0.000 1.042 87 V CB -0.533 31.287 31.823 -0.005 0.000 0.650 87 V HN 0.322 nan 8.190 nan 0.000 0.450 88 R N -0.318 120.178 120.500 -0.006 0.000 2.066 88 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 88 R C 2.509 178.805 176.300 -0.005 0.000 1.131 88 R CA 1.603 57.699 56.100 -0.007 0.000 0.955 88 R CB -0.343 29.953 30.300 -0.006 0.000 0.851 88 R HN 0.605 nan 8.270 nan 0.000 0.432 89 Q N 0.030 119.828 119.800 -0.005 0.000 2.084 89 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 89 Q C 2.154 178.152 176.000 -0.003 0.000 0.978 89 Q CA 1.274 57.074 55.803 -0.004 0.000 0.844 89 Q CB -0.066 28.669 28.738 -0.006 0.000 0.898 89 Q HN 0.269 nan 8.270 nan 0.000 0.426 90 R N -0.031 120.468 120.500 -0.003 0.000 2.103 90 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 90 R C 2.389 178.689 176.300 -0.000 0.000 1.142 90 R CA 1.237 57.337 56.100 -0.001 0.000 0.960 90 R CB -0.660 29.640 30.300 -0.000 0.000 0.858 90 R HN 0.369 nan 8.270 nan 0.000 0.439 91 G N 1.817 110.614 108.800 -0.004 0.000 2.513 91 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.219 91 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.219 91 G C 1.378 176.275 174.900 -0.004 0.000 1.160 91 G CA 0.836 45.931 45.100 -0.008 0.000 0.767 91 G HN 0.128 nan 8.290 nan 0.000 0.571 92 I N 1.799 122.368 120.570 -0.002 0.000 2.208 92 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 92 I C 3.233 179.353 176.117 0.005 0.000 1.097 92 I CA 1.411 62.712 61.300 0.001 0.000 1.363 92 I CB -1.338 36.664 38.000 0.002 0.000 1.051 92 I HN 0.284 nan 8.210 nan 0.000 0.413 93 A N 0.510 123.334 122.820 0.007 0.000 1.930 93 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 93 A C 2.247 179.849 177.584 0.031 0.000 1.175 93 A CA 1.407 53.452 52.037 0.013 0.000 0.627 93 A CB -0.470 18.536 19.000 0.010 0.000 0.815 93 A HN 0.451 nan 8.150 nan 0.000 0.443 94 E N -0.197 120.019 120.200 0.026 0.000 2.046 94 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 94 E C 1.816 178.438 176.600 0.038 0.000 0.982 94 E CA 1.147 57.569 56.400 0.035 0.000 0.800 94 E CB -0.271 29.432 29.700 0.005 0.000 0.756 94 E HN 0.665 nan 8.360 nan 0.000 0.449 95 I N 0.944 121.522 120.570 0.014 0.000 2.163 95 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 95 I C 2.345 178.481 176.117 0.031 0.000 1.085 95 I CA 1.326 62.630 61.300 0.008 0.000 1.347 95 I CB -0.422 37.573 38.000 -0.009 0.000 1.044 95 I HN 0.128 nan 8.210 nan 0.000 0.408 96 T N -0.356 114.216 114.554 0.030 0.000 2.720 96 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 96 T C 1.826 176.575 174.700 0.082 0.000 1.037 96 T CA 1.584 63.704 62.100 0.034 0.000 1.144 96 T CB -0.211 68.661 68.868 0.007 0.000 0.864 96 T HN 0.244 nan 8.240 nan 0.000 0.444 97 E N 0.615 120.882 120.200 0.111 0.000 2.072 97 E HA 0.053 4.402 4.350 -0.001 0.000 0.191 97 E C 2.165 178.923 176.600 0.262 0.000 0.985 97 E CA 0.953 57.467 56.400 0.191 0.000 0.801 97 E CB -0.281 29.547 29.700 0.213 0.000 0.750 97 E HN 0.442 nan 8.360 nan 0.000 0.452 98 M N -0.385 119.363 119.600 0.247 0.000 2.065 98 M HA -0.182 4.297 4.480 -0.001 0.000 0.259 98 M C 2.088 178.476 176.300 0.146 0.000 1.069 98 M CA 1.414 56.865 55.300 0.253 0.000 1.110 98 M CB -0.321 32.335 32.600 0.093 0.000 1.328 98 M HN 0.152 nan 8.290 nan 0.000 0.405 99 I N -0.966 119.652 120.570 0.081 0.000 2.118 99 I HA -0.394 3.775 4.170 -0.001 0.000 0.241 99 I C 2.531 178.678 176.117 0.050 0.000 1.070 99 I CA 1.829 63.151 61.300 0.038 0.000 1.327 99 I CB -0.764 37.248 38.000 0.019 0.000 1.034 99 I HN 0.363 nan 8.210 nan 0.000 0.405 100 H N 0.904 119.964 119.070 -0.016 0.000 2.289 100 H HA -0.177 4.379 4.556 -0.001 0.000 0.296 100 H C 2.108 177.393 175.328 -0.072 0.000 1.091 100 H CA 2.335 58.353 56.048 -0.050 0.000 1.274 100 H CB -0.473 29.254 29.762 -0.059 0.000 1.364 100 H HN 0.076 nan 8.280 nan 0.000 0.490 101 V N 0.875 120.657 119.914 -0.220 0.000 2.490 101 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 101 V C 2.786 178.787 176.094 -0.155 0.000 1.061 101 V CA 1.497 63.608 62.300 -0.316 0.000 1.064 101 V CB -1.354 30.320 31.823 -0.248 0.000 0.670 101 V HN 0.713 nan 8.190 nan 0.000 0.461 102 A N 0.535 123.324 122.820 -0.052 0.000 1.883 102 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 102 A C 2.491 179.980 177.584 -0.159 0.000 1.186 102 A CA 2.475 54.467 52.037 -0.075 0.000 0.624 102 A CB -0.826 18.119 19.000 -0.092 0.000 0.822 102 A HN 0.589 nan 8.150 nan 0.000 0.444 103 S N 0.540 116.147 115.700 -0.155 0.000 2.359 103 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 103 S C 1.842 176.389 174.600 -0.088 0.000 1.035 103 S CA 1.638 59.770 58.200 -0.113 0.000 1.018 103 S CB -0.738 62.418 63.200 -0.074 0.000 0.876 103 S HN 0.498 nan 8.310 nan 0.000 0.448 104 L N 0.980 122.080 121.223 -0.205 0.000 2.012 104 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 104 L C 2.518 179.329 176.870 -0.098 0.000 1.073 104 L CA 1.204 55.907 54.840 -0.229 0.000 0.748 104 L CB -0.819 40.952 42.059 -0.481 0.000 0.891 104 L HN 0.269 nan 8.230 nan 0.000 0.431 105 L N -1.019 120.189 121.223 -0.025 0.000 2.012 105 L HA -0.289 4.050 4.340 -0.001 0.000 0.210 105 L C 2.678 179.655 176.870 0.179 0.000 1.073 105 L CA 1.531 56.450 54.840 0.131 0.000 0.748 105 L CB -0.753 41.435 42.059 0.215 0.000 0.891 105 L HN 0.353 nan 8.230 nan 0.000 0.431 106 H N -1.415 117.656 119.070 0.001 0.000 2.357 106 H HA -0.189 4.366 4.556 -0.001 0.000 0.301 106 H C 1.871 177.198 175.328 -0.001 0.000 1.082 106 H CA 1.226 57.277 56.048 0.006 0.000 1.342 106 H CB 0.144 29.910 29.762 0.007 0.000 1.389 106 H HN 0.344 nan 8.280 nan 0.000 0.511 107 D N 0.663 121.130 120.400 0.112 0.000 2.133 107 D HA -0.149 4.490 4.640 -0.001 0.000 0.195 107 D C 1.547 177.868 176.300 0.034 0.000 0.997 107 D CA 1.252 55.281 54.000 0.049 0.000 0.840 107 D CB -0.205 40.599 40.800 0.007 0.000 0.947 107 D HN 0.255 nan 8.370 nan 0.000 0.452 108 D N -0.806 119.612 120.400 0.031 0.000 2.224 108 D HA -0.068 4.571 4.640 -0.001 0.000 0.205 108 D C 2.189 178.506 176.300 0.028 0.000 0.965 108 D CA 0.314 54.334 54.000 0.033 0.000 0.852 108 D CB 0.111 40.941 40.800 0.050 0.000 0.947 108 D HN 0.190 nan 8.370 nan 0.000 0.494 109 V N 0.839 120.763 119.914 0.017 0.000 2.379 109 V HA -0.100 4.019 4.120 -0.001 0.000 0.245 109 V C 1.487 177.580 176.094 -0.001 0.000 1.044 109 V CA 0.853 63.148 62.300 -0.007 0.000 1.036 109 V CB -0.357 31.436 31.823 -0.050 0.000 0.664 109 V HN 0.058 nan 8.190 nan 0.000 0.453 110 L N -0.012 121.216 121.223 0.008 0.000 2.479 110 L HA 0.326 4.665 4.340 -0.001 0.000 0.249 110 L C 1.094 177.982 176.870 0.031 0.000 1.178 110 L CA -0.239 54.613 54.840 0.020 0.000 0.811 110 L CB -0.177 41.899 42.059 0.029 0.000 1.187 110 L HN 0.149 nan 8.230 nan 0.000 0.480 111 D N -0.841 119.583 120.400 0.040 0.000 3.068 111 D HA -0.258 4.381 4.640 -0.001 0.000 0.219 111 D C 0.299 176.629 176.300 0.050 0.000 1.175 111 D CA 1.473 55.504 54.000 0.052 0.000 0.942 111 D CB -1.342 39.486 40.800 0.048 0.000 1.127 111 D HN 0.765 nan 8.370 nan 0.000 0.404 112 D N -0.962 119.460 120.400 0.037 0.000 2.745 112 D HA -0.215 4.424 4.640 -0.001 0.000 0.225 112 D C 0.323 176.646 176.300 0.039 0.000 1.212 112 D CA 1.192 55.210 54.000 0.031 0.000 0.632 112 D CB -0.943 39.873 40.800 0.027 0.000 0.994 112 D HN 0.640 nan 8.370 nan 0.000 0.407 113 A N 0.690 123.535 122.820 0.042 0.000 2.296 113 A HA 0.435 4.754 4.320 -0.001 0.000 0.264 113 A C 1.132 178.745 177.584 0.048 0.000 1.097 113 A CA 0.301 52.369 52.037 0.051 0.000 0.811 113 A CB 0.519 19.550 19.000 0.052 0.000 1.072 113 A HN 0.352 nan 8.150 nan 0.000 0.495 114 D N -2.012 118.421 120.400 0.054 0.000 2.498 114 D HA 0.211 4.850 4.640 -0.001 0.000 0.223 114 D C 0.115 176.458 176.300 0.071 0.000 1.125 114 D CA 0.220 54.251 54.000 0.053 0.000 0.835 114 D CB 0.482 41.306 40.800 0.041 0.000 1.086 114 D HN 0.319 nan 8.370 nan 0.000 0.510 115 T N -0.008 114.592 114.554 0.077 0.000 2.876 115 T HA 0.658 5.007 4.350 -0.001 0.000 0.289 115 T C -1.463 173.299 174.700 0.103 0.000 1.014 115 T CA -0.693 61.462 62.100 0.091 0.000 0.986 115 T CB 1.950 70.859 68.868 0.068 0.000 1.021 115 T HN 0.064 nan 8.240 nan 0.000 0.458 116 R N 1.736 122.327 120.500 0.152 0.000 2.566 116 R HA 0.502 4.842 4.340 -0.001 0.000 0.271 116 R C -0.496 175.908 176.300 0.174 0.000 1.071 116 R CA -0.605 55.578 56.100 0.137 0.000 0.915 116 R CB 0.760 31.165 30.300 0.175 0.000 1.228 116 R HN 0.698 nan 8.270 nan 0.000 0.449 117 R N 2.756 123.305 120.500 0.081 0.000 3.405 117 R HA -0.220 4.119 4.340 -0.001 0.000 0.258 117 R C 0.512 176.856 176.300 0.073 0.000 1.030 117 R CA 1.016 57.160 56.100 0.074 0.000 0.691 117 R CB -1.763 28.605 30.300 0.113 0.000 1.093 117 R HN 1.145 nan 8.270 nan 0.000 0.448 118 G N -1.450 107.386 108.800 0.060 0.000 2.187 118 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.261 118 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.261 118 G C 0.027 174.959 174.900 0.053 0.000 1.000 118 G CA 0.275 45.403 45.100 0.047 0.000 0.718 118 G HN 0.470 nan 8.290 nan 0.000 0.519 119 V N -0.793 119.174 119.914 0.088 0.000 3.078 119 V HA 0.827 4.946 4.120 -0.001 0.000 0.311 119 V C 1.001 177.182 176.094 0.145 0.000 1.138 119 V CA -0.006 62.348 62.300 0.090 0.000 1.007 119 V CB 1.924 33.772 31.823 0.041 0.000 1.045 119 V HN 1.187 nan 8.190 nan 0.000 0.432 120 G N 2.831 111.713 108.800 0.136 0.000 2.178 120 G HA2 0.255 4.214 3.960 -0.001 0.000 0.244 120 G HA3 0.255 4.214 3.960 -0.001 0.000 0.244 120 G C 0.398 175.422 174.900 0.207 0.000 1.213 120 G CA 0.696 45.880 45.100 0.140 0.000 0.912 120 G HN 1.315 nan 8.290 nan 0.000 0.474 121 S N 2.210 118.009 115.700 0.165 0.000 2.593 121 S HA 0.131 4.600 4.470 -0.001 0.000 0.269 121 S C 1.402 176.016 174.600 0.023 0.000 1.334 121 S CA -0.686 57.637 58.200 0.205 0.000 1.015 121 S CB 1.354 64.649 63.200 0.158 0.000 0.912 121 S HN 0.482 nan 8.310 nan 0.000 0.541 122 L N 2.050 123.264 121.223 -0.016 0.000 2.141 122 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 122 L C 2.230 179.014 176.870 -0.143 0.000 1.094 122 L CA 2.167 56.843 54.840 -0.273 0.000 0.763 122 L CB -1.134 40.781 42.059 -0.240 0.000 0.908 122 L HN 0.980 nan 8.230 nan 0.000 0.437 123 N N -2.192 116.483 118.700 -0.042 0.000 2.289 123 N HA -0.168 4.571 4.740 -0.001 0.000 0.184 123 N C 1.498 176.986 175.510 -0.036 0.000 1.016 123 N CA 1.314 54.344 53.050 -0.033 0.000 0.872 123 N CB -0.444 38.039 38.487 -0.006 0.000 0.973 123 N HN 0.178 nan 8.380 nan 0.000 0.433 124 V N 0.141 120.037 119.914 -0.031 0.000 2.331 124 V HA -0.099 4.020 4.120 -0.001 0.000 0.242 124 V C 2.362 178.424 176.094 -0.052 0.000 1.034 124 V CA 0.911 63.195 62.300 -0.026 0.000 1.027 124 V CB -0.161 31.662 31.823 -0.000 0.000 0.667 124 V HN 0.225 nan 8.190 nan 0.000 0.457 125 V N -0.535 119.324 119.914 -0.092 0.000 2.270 125 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 125 V C 2.107 178.124 176.094 -0.128 0.000 1.043 125 V CA 2.319 64.549 62.300 -0.116 0.000 1.014 125 V CB -0.420 31.287 31.823 -0.193 0.000 0.645 125 V HN 0.433 nan 8.190 nan 0.000 0.447 126 M N -1.341 118.155 119.600 -0.174 0.000 2.367 126 M HA 0.401 4.880 4.480 -0.001 0.000 0.256 126 M C 0.837 177.082 176.300 -0.093 0.000 1.091 126 M CA 0.789 56.005 55.300 -0.140 0.000 1.049 126 M CB 0.979 33.467 32.600 -0.187 0.000 1.406 126 M HN 0.540 nan 8.290 nan 0.000 0.498 127 G N 1.046 109.797 108.800 -0.082 0.000 2.619 127 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.686 127 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.686 127 G C -0.137 174.732 174.900 -0.052 0.000 1.256 127 G CA -0.634 44.432 45.100 -0.056 0.000 0.826 127 G HN 0.241 nan 8.290 nan 0.000 0.619 128 N N 0.063 118.738 118.700 -0.042 0.000 2.084 128 N HA -0.100 4.639 4.740 -0.001 0.000 0.190 128 N C 2.202 177.683 175.510 -0.048 0.000 1.030 128 N CA 1.558 54.581 53.050 -0.044 0.000 0.849 128 N CB -0.174 38.289 38.487 -0.041 0.000 1.012 128 N HN 0.625 nan 8.380 nan 0.000 0.423 129 K N 0.300 120.676 120.400 -0.041 0.000 2.009 129 K HA -0.042 4.277 4.320 -0.001 0.000 0.210 129 K C 1.933 178.516 176.600 -0.028 0.000 1.049 129 K CA 0.989 57.254 56.287 -0.035 0.000 0.929 129 K CB -0.048 32.434 32.500 -0.029 0.000 0.714 129 K HN 0.063 nan 8.250 nan 0.000 0.440 130 M N 0.691 120.270 119.600 -0.035 0.000 2.213 130 M HA -0.113 4.366 4.480 -0.001 0.000 0.263 130 M C 2.115 178.409 176.300 -0.010 0.000 1.062 130 M CA 1.468 56.748 55.300 -0.033 0.000 1.105 130 M CB -0.905 31.660 32.600 -0.058 0.000 1.385 130 M HN 0.016 nan 8.290 nan 0.000 0.417 131 S N 0.133 115.824 115.700 -0.014 0.000 2.355 131 S HA -0.074 4.395 4.470 -0.001 0.000 0.222 131 S C 2.132 176.781 174.600 0.082 0.000 1.031 131 S CA 1.302 59.520 58.200 0.030 0.000 0.993 131 S CB -0.519 62.687 63.200 0.010 0.000 0.859 131 S HN 0.310 nan 8.310 nan 0.000 0.453 132 V N 2.450 122.360 119.914 -0.007 0.000 2.358 132 V HA -0.102 4.018 4.120 -0.001 0.000 0.246 132 V C 2.208 178.386 176.094 0.140 0.000 1.047 132 V CA 1.342 63.601 62.300 -0.069 0.000 1.035 132 V CB -0.862 30.829 31.823 -0.221 0.000 0.658 132 V HN 0.405 nan 8.190 nan 0.000 0.452 133 L N 0.228 121.503 121.223 0.087 0.000 2.056 133 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 133 L C 2.811 179.785 176.870 0.174 0.000 1.078 133 L CA 1.505 56.413 54.840 0.113 0.000 0.749 133 L CB -0.949 41.141 42.059 0.051 0.000 0.901 133 L HN 0.359 nan 8.230 nan 0.000 0.433 134 A N 0.689 123.599 122.820 0.150 0.000 1.908 134 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 134 A C 2.413 180.172 177.584 0.293 0.000 1.181 134 A CA 1.966 54.124 52.037 0.203 0.000 0.627 134 A CB -1.291 17.804 19.000 0.157 0.000 0.818 134 A HN 0.453 nan 8.150 nan 0.000 0.445 135 G N -0.368 108.597 108.800 0.276 0.000 2.421 135 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 135 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 135 G C 1.128 176.089 174.900 0.102 0.000 1.171 135 G CA 1.216 46.419 45.100 0.170 0.000 0.775 135 G HN 0.461 nan 8.290 nan 0.000 0.543 136 D N -0.007 120.518 120.400 0.208 0.000 2.117 136 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 136 D C 1.929 178.305 176.300 0.127 0.000 0.987 136 D CA 0.502 54.587 54.000 0.141 0.000 0.829 136 D CB -0.408 40.495 40.800 0.171 0.000 0.961 136 D HN 0.290 nan 8.370 nan 0.000 0.460 137 F N 1.237 121.218 119.950 0.052 0.000 2.095 137 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 137 F C 2.080 177.896 175.800 0.027 0.000 1.104 137 F CA 1.263 59.285 58.000 0.036 0.000 1.232 137 F CB -0.323 38.703 39.000 0.044 0.000 0.987 137 F HN -0.102 nan 8.300 nan 0.000 0.475 138 L N -0.324 120.938 121.223 0.065 0.000 2.056 138 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 138 L C 2.611 179.421 176.870 -0.100 0.000 1.078 138 L CA 1.046 55.867 54.840 -0.031 0.000 0.749 138 L CB -0.790 41.366 42.059 0.161 0.000 0.901 138 L HN 0.289 nan 8.230 nan 0.000 0.433 139 L N -0.100 121.084 121.223 -0.065 0.000 2.012 139 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 139 L C 2.910 179.716 176.870 -0.107 0.000 1.073 139 L CA 2.050 56.843 54.840 -0.078 0.000 0.748 139 L CB -0.201 41.816 42.059 -0.069 0.000 0.891 139 L HN 0.460 nan 8.230 nan 0.000 0.431 140 S N -0.918 114.701 115.700 -0.136 0.000 2.383 140 S HA -0.167 4.302 4.470 -0.001 0.000 0.227 140 S C 2.035 176.509 174.600 -0.211 0.000 1.026 140 S CA 0.432 58.542 58.200 -0.150 0.000 0.981 140 S CB -0.392 62.730 63.200 -0.130 0.000 0.818 140 S HN 0.382 nan 8.310 nan 0.000 0.472 141 R N 1.661 121.957 120.500 -0.339 0.000 2.092 141 R HA 0.182 4.521 4.340 -0.001 0.000 0.231 141 R C 2.672 178.864 176.300 -0.181 0.000 1.119 141 R CA 1.285 57.196 56.100 -0.316 0.000 0.970 141 R CB -1.433 28.593 30.300 -0.456 0.000 0.864 141 R HN 0.611 nan 8.270 nan 0.000 0.440 142 A N 0.488 123.222 122.820 -0.144 0.000 1.873 142 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 142 A C 2.605 180.145 177.584 -0.074 0.000 1.186 142 A CA 1.543 53.528 52.037 -0.087 0.000 0.616 142 A CB -0.880 18.085 19.000 -0.058 0.000 0.823 142 A HN 0.393 nan 8.150 nan 0.000 0.442 143 C N -0.853 118.400 119.300 -0.078 0.000 2.429 143 C HA 0.002 4.461 4.460 -0.001 0.000 0.277 143 C C 2.990 177.943 174.990 -0.062 0.000 1.262 143 C CA 0.476 59.456 59.018 -0.063 0.000 1.733 143 C CB -1.708 25.996 27.740 -0.059 0.000 2.010 143 C HN 0.710 nan 8.230 nan 0.000 0.483 144 G N 0.637 109.388 108.800 -0.080 0.000 2.491 144 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.218 144 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.218 144 G C 1.884 176.748 174.900 -0.060 0.000 1.180 144 G CA 1.230 46.286 45.100 -0.073 0.000 0.774 144 G HN 0.631 nan 8.290 nan 0.000 0.562 145 A N 0.216 122.997 122.820 -0.066 0.000 1.930 145 A HA 0.169 4.488 4.320 -0.001 0.000 0.217 145 A C 2.456 180.017 177.584 -0.039 0.000 1.175 145 A CA 1.186 53.192 52.037 -0.051 0.000 0.627 145 A CB -0.346 18.621 19.000 -0.055 0.000 0.815 145 A HN 0.362 nan 8.150 nan 0.000 0.443 146 L N -0.785 120.415 121.223 -0.039 0.000 2.046 146 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 146 L C 3.120 179.973 176.870 -0.028 0.000 1.077 146 L CA 1.099 55.920 54.840 -0.031 0.000 0.747 146 L CB -0.494 41.546 42.059 -0.032 0.000 0.896 146 L HN 0.447 nan 8.230 nan 0.000 0.432 147 A N -0.056 122.746 122.820 -0.031 0.000 1.877 147 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 147 A C 2.506 180.076 177.584 -0.024 0.000 1.186 147 A CA 1.774 53.795 52.037 -0.027 0.000 0.620 147 A CB -0.831 18.152 19.000 -0.029 0.000 0.822 147 A HN 0.413 nan 8.150 nan 0.000 0.443 148 A N -0.387 122.417 122.820 -0.026 0.000 2.024 148 A HA -0.060 4.259 4.320 -0.001 0.000 0.220 148 A C 2.038 179.611 177.584 -0.019 0.000 1.164 148 A CA 1.512 53.535 52.037 -0.023 0.000 0.643 148 A CB -0.617 18.368 19.000 -0.026 0.000 0.806 148 A HN 0.501 nan 8.150 nan 0.000 0.451 149 L N -1.435 119.777 121.223 -0.019 0.000 2.376 149 L HA -0.060 4.279 4.340 -0.001 0.000 0.219 149 L C 0.569 177.431 176.870 -0.013 0.000 1.133 149 L CA 0.729 55.560 54.840 -0.015 0.000 0.816 149 L CB -0.316 41.734 42.059 -0.014 0.000 0.933 149 L HN 0.360 nan 8.230 nan 0.000 0.449 150 K N 0.555 120.946 120.400 -0.014 0.000 3.035 150 K HA -0.222 4.097 4.320 -0.001 0.000 0.262 150 K C -0.061 176.532 176.600 -0.011 0.000 1.024 150 K CA 0.447 56.726 56.287 -0.013 0.000 0.748 150 K CB -1.803 30.690 32.500 -0.011 0.000 1.247 150 K HN 0.331 nan 8.250 nan 0.000 0.482 151 N N 0.776 119.469 118.700 -0.011 0.000 2.442 151 N HA 0.108 4.848 4.740 -0.001 0.000 0.274 151 N C 0.806 176.310 175.510 -0.011 0.000 1.002 151 N CA 0.210 53.254 53.050 -0.010 0.000 0.910 151 N CB 1.526 40.008 38.487 -0.007 0.000 1.244 151 N HN 0.152 nan 8.380 nan 0.000 0.492 152 T N 0.040 114.588 114.554 -0.011 0.000 2.951 152 T HA -0.053 4.296 4.350 -0.001 0.000 0.268 152 T C 1.247 175.939 174.700 -0.014 0.000 1.073 152 T CA 0.928 63.020 62.100 -0.013 0.000 1.134 152 T CB 0.060 68.921 68.868 -0.013 0.000 0.884 152 T HN 0.591 nan 8.240 nan 0.000 0.479 153 E N 0.418 120.611 120.200 -0.011 0.000 2.152 153 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 153 E C 2.080 178.676 176.600 -0.007 0.000 0.983 153 E CA 0.570 56.964 56.400 -0.010 0.000 0.818 153 E CB -0.005 29.690 29.700 -0.009 0.000 0.758 153 E HN 0.385 nan 8.360 nan 0.000 0.467 154 V N 0.418 120.329 119.914 -0.005 0.000 2.427 154 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 154 V C 2.314 178.402 176.094 -0.009 0.000 1.051 154 V CA 1.134 63.433 62.300 -0.002 0.000 1.048 154 V CB -0.045 31.777 31.823 -0.002 0.000 0.666 154 V HN 0.183 nan 8.190 nan 0.000 0.456 155 V N 0.583 120.488 119.914 -0.015 0.000 2.287 155 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 155 V C 2.714 178.792 176.094 -0.027 0.000 1.053 155 V CA 2.123 64.410 62.300 -0.022 0.000 1.027 155 V CB -1.280 30.529 31.823 -0.023 0.000 0.646 155 V HN 0.557 nan 8.190 nan 0.000 0.447 156 A N -0.448 122.357 122.820 -0.025 0.000 1.972 156 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 156 A C 2.245 179.809 177.584 -0.033 0.000 1.169 156 A CA 1.607 53.625 52.037 -0.032 0.000 0.635 156 A CB -0.486 18.498 19.000 -0.027 0.000 0.810 156 A HN 0.505 nan 8.150 nan 0.000 0.446 157 L N -1.344 119.871 121.223 -0.015 0.000 2.056 157 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 157 L C 2.336 179.201 176.870 -0.008 0.000 1.078 157 L CA 0.927 55.770 54.840 0.005 0.000 0.749 157 L CB -0.376 41.704 42.059 0.034 0.000 0.901 157 L HN 0.318 nan 8.230 nan 0.000 0.433 158 L N -0.731 120.482 121.223 -0.017 0.000 2.313 158 L HA -0.016 4.323 4.340 -0.001 0.000 0.214 158 L C 2.621 179.458 176.870 -0.055 0.000 1.119 158 L CA 1.157 55.980 54.840 -0.029 0.000 0.809 158 L CB -0.700 41.346 42.059 -0.020 0.000 0.933 158 L HN 0.118 nan 8.230 nan 0.000 0.449 159 A N -0.838 121.945 122.820 -0.062 0.000 1.898 159 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 159 A C 2.363 179.868 177.584 -0.131 0.000 1.181 159 A CA 2.216 54.205 52.037 -0.080 0.000 0.620 159 A CB -0.979 17.982 19.000 -0.066 0.000 0.819 159 A HN 0.380 nan 8.150 nan 0.000 0.442 160 T N 0.705 115.161 114.554 -0.164 0.000 2.635 160 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 160 T C 2.207 176.645 174.700 -0.438 0.000 1.040 160 T CA 2.003 63.904 62.100 -0.331 0.000 1.156 160 T CB -0.616 68.089 68.868 -0.271 0.000 0.863 160 T HN 0.637 nan 8.240 nan 0.000 0.430 161 A N 0.824 123.517 122.820 -0.212 0.000 1.908 161 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 161 A C 2.615 180.147 177.584 -0.087 0.000 1.181 161 A CA 1.665 53.636 52.037 -0.111 0.000 0.627 161 A CB -1.045 17.929 19.000 -0.043 0.000 0.818 161 A HN 0.384 nan 8.150 nan 0.000 0.445 162 V N -0.112 119.745 119.914 -0.095 0.000 2.427 162 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 162 V C 2.349 178.400 176.094 -0.072 0.000 1.051 162 V CA 2.092 64.350 62.300 -0.069 0.000 1.048 162 V CB -0.792 30.992 31.823 -0.065 0.000 0.666 162 V HN 0.624 nan 8.190 nan 0.000 0.456 163 E N -0.741 119.388 120.200 -0.118 0.000 2.153 163 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 163 E C 2.090 178.655 176.600 -0.059 0.000 0.988 163 E CA 1.431 57.766 56.400 -0.108 0.000 0.811 163 E CB -0.176 29.432 29.700 -0.154 0.000 0.746 163 E HN 0.754 nan 8.360 nan 0.000 0.466 164 H N 0.121 119.093 119.070 -0.163 0.000 2.363 164 H HA -0.017 4.538 4.556 -0.002 0.000 0.301 164 H C 2.329 177.576 175.328 -0.135 0.000 1.074 164 H CA 0.449 56.356 56.048 -0.234 0.000 1.354 164 H CB 0.181 29.851 29.762 -0.153 0.000 1.397 164 H HN 0.062 nan 8.280 nan 0.000 0.516 165 L N 0.183 121.432 121.223 0.042 0.000 2.013 165 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 165 L C 2.449 179.325 176.870 0.011 0.000 1.073 165 L CA 0.986 55.836 54.840 0.016 0.000 0.753 165 L CB -0.339 41.719 42.059 -0.001 0.000 0.890 165 L HN 0.153 nan 8.230 nan 0.000 0.432 166 V N -0.986 118.926 119.914 -0.004 0.000 2.358 166 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 166 V C 2.509 178.602 176.094 -0.003 0.000 1.047 166 V CA 2.215 64.517 62.300 0.002 0.000 1.035 166 V CB -0.687 31.134 31.823 -0.003 0.000 0.658 166 V HN 0.480 nan 8.190 nan 0.000 0.452 167 T N 0.443 114.971 114.554 -0.043 0.000 2.746 167 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 167 T C 1.903 176.614 174.700 0.018 0.000 1.039 167 T CA 1.628 63.687 62.100 -0.069 0.000 1.142 167 T CB -0.598 68.102 68.868 -0.279 0.000 0.866 167 T HN 0.619 nan 8.240 nan 0.000 0.444 168 G N 0.864 109.696 108.800 0.053 0.000 2.402 168 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 168 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 168 G C 1.486 176.422 174.900 0.061 0.000 1.162 168 G CA 0.977 46.134 45.100 0.094 0.000 0.777 168 G HN 0.484 nan 8.290 nan 0.000 0.539 169 E N 0.323 120.552 120.200 0.050 0.000 2.150 169 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 169 E C 2.544 179.183 176.600 0.064 0.000 0.985 169 E CA 1.521 57.954 56.400 0.054 0.000 0.814 169 E CB -0.419 29.310 29.700 0.049 0.000 0.752 169 E HN 0.304 nan 8.360 nan 0.000 0.466 170 T N 0.299 114.888 114.554 0.060 0.000 2.777 170 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 170 T C 1.814 176.572 174.700 0.096 0.000 1.040 170 T CA 1.493 63.632 62.100 0.065 0.000 1.141 170 T CB -0.202 68.695 68.868 0.048 0.000 0.868 170 T HN 0.187 nan 8.240 nan 0.000 0.444 171 M N 0.796 120.461 119.600 0.109 0.000 2.108 171 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 171 M C 2.386 178.844 176.300 0.262 0.000 1.066 171 M CA 1.599 57.009 55.300 0.183 0.000 1.107 171 M CB -0.347 32.273 32.600 0.033 0.000 1.356 171 M HN 0.235 nan 8.290 nan 0.000 0.406 172 E N 0.474 120.780 120.200 0.177 0.000 2.204 172 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 172 E C 1.617 178.294 176.600 0.130 0.000 0.990 172 E CA 0.917 57.418 56.400 0.168 0.000 0.821 172 E CB 0.097 29.867 29.700 0.117 0.000 0.750 172 E HN 0.516 nan 8.360 nan 0.000 0.477 173 I N -1.150 119.485 120.570 0.108 0.000 2.522 173 I HA -0.127 4.042 4.170 -0.001 0.000 0.240 173 I C 2.574 178.731 176.117 0.068 0.000 1.078 173 I CA 1.112 62.458 61.300 0.077 0.000 1.422 173 I CB -0.367 37.670 38.000 0.062 0.000 1.188 173 I HN 0.088 nan 8.210 nan 0.000 0.442 174 T N 0.660 115.264 114.554 0.083 0.000 2.896 174 T HA -0.024 4.325 4.350 -0.001 0.000 0.263 174 T C 1.144 175.874 174.700 0.050 0.000 1.050 174 T CA 0.692 62.830 62.100 0.064 0.000 1.140 174 T CB -0.319 68.591 68.868 0.070 0.000 0.877 174 T HN 0.440 nan 8.240 nan 0.000 0.457 175 S N 2.283 118.036 115.700 0.088 0.000 2.558 175 S HA 0.221 4.690 4.470 -0.001 0.000 0.287 175 S C 0.625 175.161 174.600 -0.108 0.000 1.321 175 S CA -0.204 58.003 58.200 0.012 0.000 1.048 175 S CB 0.391 63.536 63.200 -0.091 0.000 0.844 175 S HN 0.708 nan 8.310 nan 0.000 0.512 176 S N 1.452 117.078 115.700 -0.122 0.000 2.598 176 S HA 0.099 4.568 4.470 -0.001 0.000 0.256 176 S C 1.183 175.619 174.600 -0.274 0.000 1.350 176 S CA 0.139 58.248 58.200 -0.152 0.000 0.984 176 S CB -0.062 63.071 63.200 -0.112 0.000 0.930 176 S HN 0.821 nan 8.310 nan 0.000 0.577 177 T N 0.562 114.946 114.554 -0.283 0.000 2.777 177 T HA 0.021 4.370 4.350 -0.001 0.000 0.266 177 T C 2.049 176.385 174.700 -0.607 0.000 1.040 177 T CA 1.420 63.234 62.100 -0.478 0.000 1.141 177 T CB -1.029 67.630 68.868 -0.349 0.000 0.868 177 T HN 0.786 nan 8.240 nan 0.000 0.444 178 A N 0.904 123.522 122.820 -0.337 0.000 1.972 178 A HA 0.215 4.534 4.320 -0.001 0.000 0.219 178 A C 2.554 180.003 177.584 -0.224 0.000 1.169 178 A CA 1.865 53.767 52.037 -0.226 0.000 0.635 178 A CB -0.964 17.967 19.000 -0.115 0.000 0.810 178 A HN 0.553 nan 8.150 nan 0.000 0.446 179 A N -0.177 122.472 122.820 -0.285 0.000 1.841 179 A HA -0.141 4.178 4.320 -0.001 0.000 0.214 179 A C 2.220 179.462 177.584 -0.571 0.000 1.195 179 A CA 1.460 53.303 52.037 -0.324 0.000 0.611 179 A CB -0.547 18.254 19.000 -0.332 0.000 0.835 179 A HN 0.486 nan 8.150 nan 0.000 0.443 180 R N -1.544 118.473 120.500 -0.806 0.000 2.139 180 R HA -0.153 4.186 4.340 -0.001 0.000 0.243 180 R C 0.315 176.566 176.300 -0.081 0.000 1.145 180 R CA 1.329 57.010 56.100 -0.698 0.000 0.976 180 R CB -0.342 29.673 30.300 -0.475 0.000 0.866 180 R HN 0.609 nan 8.270 nan 0.000 0.449 181 Y N 0.254 120.459 120.300 -0.159 0.000 2.873 181 Y HA 0.177 4.726 4.550 -0.002 0.000 0.375 181 Y C 0.441 176.305 175.900 -0.060 0.000 1.070 181 Y CA -0.871 57.180 58.100 -0.082 0.000 1.644 181 Y CB -0.667 37.750 38.460 -0.072 0.000 1.495 181 Y HN -0.081 nan 8.280 nan 0.000 0.494 182 S N -1.481 114.291 115.700 0.119 0.000 2.570 182 S HA 0.418 4.887 4.470 -0.001 0.000 0.286 182 S C 0.755 175.399 174.600 0.072 0.000 1.099 182 S CA -0.824 57.417 58.200 0.069 0.000 0.913 182 S CB 1.483 64.726 63.200 0.071 0.000 1.085 182 S HN 0.064 nan 8.310 nan 0.000 0.480 183 M N 1.646 121.219 119.600 -0.046 0.000 2.374 183 M HA -0.016 4.463 4.480 -0.001 0.000 0.264 183 M C 0.773 177.116 176.300 0.071 0.000 1.067 183 M CA 1.186 56.434 55.300 -0.086 0.000 1.103 183 M CB -1.546 30.858 32.600 -0.326 0.000 1.402 183 M HN 0.740 nan 8.290 nan 0.000 0.444 184 D N -0.815 119.630 120.400 0.074 0.000 2.097 184 D HA -0.202 4.437 4.640 -0.001 0.000 0.195 184 D C 1.870 178.222 176.300 0.088 0.000 0.989 184 D CA 1.263 55.306 54.000 0.072 0.000 0.827 184 D CB -0.548 40.292 40.800 0.066 0.000 0.966 184 D HN 0.366 nan 8.370 nan 0.000 0.456 185 Y N 0.078 120.397 120.300 0.032 0.000 2.114 185 Y HA -0.317 4.232 4.550 -0.002 0.000 0.284 185 Y C 2.439 178.363 175.900 0.040 0.000 1.143 185 Y CA 1.595 59.715 58.100 0.033 0.000 1.135 185 Y CB -0.517 37.975 38.460 0.053 0.000 0.980 185 Y HN -0.003 nan 8.280 nan 0.000 0.499 186 Y N -0.359 120.043 120.300 0.171 0.000 2.151 186 Y HA -0.377 4.172 4.550 -0.002 0.000 0.284 186 Y C 2.380 178.272 175.900 -0.013 0.000 1.166 186 Y CA 2.197 60.348 58.100 0.085 0.000 1.163 186 Y CB -0.561 37.926 38.460 0.044 0.000 0.974 186 Y HN 0.240 nan 8.280 nan 0.000 0.511 187 M N 0.294 119.903 119.600 0.015 0.000 2.108 187 M HA -0.259 4.220 4.480 -0.001 0.000 0.261 187 M C 2.169 178.331 176.300 -0.230 0.000 1.066 187 M CA 1.796 57.050 55.300 -0.076 0.000 1.107 187 M CB -0.556 32.061 32.600 0.029 0.000 1.356 187 M HN 0.311 nan 8.290 nan 0.000 0.406 188 Q N -0.412 119.217 119.800 -0.285 0.000 2.016 188 Q HA -0.222 4.117 4.340 -0.001 0.000 0.200 188 Q C 2.195 177.879 176.000 -0.527 0.000 0.978 188 Q CA 1.622 57.140 55.803 -0.475 0.000 0.833 188 Q CB -0.485 27.971 28.738 -0.471 0.000 0.895 188 Q HN 0.580 nan 8.270 nan 0.000 0.427 189 K N 0.190 120.338 120.400 -0.420 0.000 2.103 189 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 189 K C 1.875 178.325 176.600 -0.250 0.000 1.048 189 K CA 1.680 57.800 56.287 -0.280 0.000 0.930 189 K CB 0.026 32.407 32.500 -0.198 0.000 0.716 189 K HN 0.093 nan 8.250 nan 0.000 0.444 190 T N 0.255 114.586 114.554 -0.372 0.000 2.777 190 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 190 T C 1.484 176.057 174.700 -0.213 0.000 1.040 190 T CA 1.343 63.236 62.100 -0.344 0.000 1.141 190 T CB -0.453 68.088 68.868 -0.546 0.000 0.868 190 T HN 0.365 nan 8.240 nan 0.000 0.444 191 Y N 0.988 121.086 120.300 -0.337 0.000 2.145 191 Y HA -0.190 4.359 4.550 -0.001 0.000 0.286 191 Y C 2.105 177.914 175.900 -0.152 0.000 1.145 191 Y CA 1.043 58.971 58.100 -0.287 0.000 1.148 191 Y CB -0.556 37.675 38.460 -0.381 0.000 0.981 191 Y HN 0.159 nan 8.280 nan 0.000 0.507 192 Y N 0.538 120.651 120.300 -0.311 0.000 2.145 192 Y HA -0.152 4.397 4.550 -0.001 0.000 0.286 192 Y C 2.612 178.364 175.900 -0.247 0.000 1.145 192 Y CA 1.511 59.396 58.100 -0.359 0.000 1.148 192 Y CB -0.885 37.441 38.460 -0.223 0.000 0.981 192 Y HN 0.123 nan 8.280 nan 0.000 0.507 193 K N -1.158 119.227 120.400 -0.025 0.000 2.228 193 K HA -0.046 4.274 4.320 -0.001 0.000 0.202 193 K C 1.118 177.683 176.600 -0.057 0.000 1.051 193 K CA 1.558 57.831 56.287 -0.024 0.000 0.960 193 K CB 0.225 32.716 32.500 -0.015 0.000 0.743 193 K HN 0.288 nan 8.250 nan 0.000 0.458 194 T N -1.325 113.160 114.554 -0.116 0.000 3.232 194 T HA 0.175 4.524 4.350 -0.001 0.000 0.259 194 T C 1.468 176.067 174.700 -0.168 0.000 0.987 194 T CA 0.320 62.356 62.100 -0.108 0.000 1.096 194 T CB 0.271 69.099 68.868 -0.067 0.000 1.131 194 T HN 0.143 nan 8.240 nan 0.000 0.445 195 A N 1.001 123.676 122.820 -0.241 0.000 2.081 195 A HA 0.235 4.554 4.320 -0.001 0.000 0.214 195 A C 2.320 179.685 177.584 -0.365 0.000 1.158 195 A CA 1.387 53.276 52.037 -0.247 0.000 0.724 195 A CB -0.581 18.348 19.000 -0.118 0.000 0.826 195 A HN 0.366 nan 8.150 nan 0.000 0.463 196 S N -0.351 115.002 115.700 -0.579 0.000 2.382 196 S HA -0.139 4.330 4.470 -0.001 0.000 0.228 196 S C 1.908 176.424 174.600 -0.141 0.000 1.027 196 S CA 1.535 59.472 58.200 -0.439 0.000 0.991 196 S CB -0.398 62.617 63.200 -0.308 0.000 0.823 196 S HN 0.460 nan 8.310 nan 0.000 0.469 197 L N 1.380 122.526 121.223 -0.129 0.000 2.046 197 L HA 0.065 4.404 4.340 -0.001 0.000 0.208 197 L C 1.932 178.750 176.870 -0.086 0.000 1.077 197 L CA 1.715 56.507 54.840 -0.079 0.000 0.747 197 L CB -0.714 41.301 42.059 -0.073 0.000 0.896 197 L HN 0.376 nan 8.230 nan 0.000 0.432 198 I N -0.938 119.555 120.570 -0.128 0.000 2.202 198 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 198 I C 2.598 178.645 176.117 -0.117 0.000 1.091 198 I CA 1.398 62.626 61.300 -0.121 0.000 1.368 198 I CB -0.656 37.253 38.000 -0.151 0.000 1.058 198 I HN 0.372 nan 8.210 nan 0.000 0.410 199 S N 0.823 116.401 115.700 -0.204 0.000 2.348 199 S HA -0.183 4.286 4.470 -0.001 0.000 0.221 199 S C 1.932 176.485 174.600 -0.077 0.000 1.033 199 S CA 1.371 59.351 58.200 -0.366 0.000 1.010 199 S CB -0.811 61.832 63.200 -0.929 0.000 0.891 199 S HN 0.407 nan 8.310 nan 0.000 0.442 200 N N 2.232 120.976 118.700 0.072 0.000 2.166 200 N HA -0.083 4.656 4.740 -0.001 0.000 0.186 200 N C 2.185 177.764 175.510 0.116 0.000 1.019 200 N CA 1.719 54.894 53.050 0.208 0.000 0.856 200 N CB -0.574 38.012 38.487 0.165 0.000 0.993 200 N HN 0.759 nan 8.380 nan 0.000 0.426 201 S N 0.055 115.783 115.700 0.047 0.000 2.383 201 S HA -0.064 4.405 4.470 -0.001 0.000 0.227 201 S C 2.494 177.118 174.600 0.040 0.000 1.026 201 S CA 0.634 58.851 58.200 0.030 0.000 0.981 201 S CB -0.722 62.479 63.200 0.001 0.000 0.818 201 S HN 0.317 nan 8.310 nan 0.000 0.472 202 C N 1.819 121.145 119.300 0.044 0.000 2.429 202 C HA 0.030 4.489 4.460 -0.001 0.000 0.277 202 C C 2.861 177.909 174.990 0.097 0.000 1.262 202 C CA 1.234 60.290 59.018 0.062 0.000 1.733 202 C CB -1.069 26.716 27.740 0.075 0.000 2.010 202 C HN 0.714 nan 8.230 nan 0.000 0.483 203 K N 0.704 121.200 120.400 0.160 0.000 2.057 203 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 203 K C 2.133 178.793 176.600 0.099 0.000 1.049 203 K CA 1.465 57.860 56.287 0.180 0.000 0.931 203 K CB -0.268 32.404 32.500 0.288 0.000 0.714 203 K HN 0.428 nan 8.250 nan 0.000 0.440 204 A N 0.637 123.505 122.820 0.080 0.000 1.883 204 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 204 A C 2.233 179.835 177.584 0.030 0.000 1.186 204 A CA 1.745 53.809 52.037 0.045 0.000 0.624 204 A CB -0.862 18.158 19.000 0.034 0.000 0.822 204 A HN 0.160 nan 8.150 nan 0.000 0.444 205 V N -0.127 119.803 119.914 0.028 0.000 2.278 205 V HA -0.350 3.769 4.120 -0.001 0.000 0.251 205 V C 3.057 179.159 176.094 0.015 0.000 1.062 205 V CA 2.333 64.642 62.300 0.015 0.000 1.038 205 V CB -1.210 30.618 31.823 0.008 0.000 0.646 205 V HN 0.658 nan 8.190 nan 0.000 0.447 206 A N -0.859 121.976 122.820 0.026 0.000 1.898 206 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 206 A C 2.369 179.964 177.584 0.019 0.000 1.181 206 A CA 1.936 53.987 52.037 0.023 0.000 0.620 206 A CB -0.609 18.415 19.000 0.039 0.000 0.819 206 A HN 0.342 nan 8.150 nan 0.000 0.442 207 V N 0.057 119.985 119.914 0.023 0.000 2.343 207 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 207 V C 2.497 178.595 176.094 0.008 0.000 1.051 207 V CA 1.785 64.094 62.300 0.015 0.000 1.036 207 V CB -0.646 31.187 31.823 0.017 0.000 0.654 207 V HN 0.582 nan 8.190 nan 0.000 0.451 208 L N 0.665 121.892 121.223 0.007 0.000 2.187 208 L HA -0.167 4.172 4.340 -0.001 0.000 0.213 208 L C 2.481 179.351 176.870 0.001 0.000 1.100 208 L CA 2.011 56.852 54.840 0.002 0.000 0.765 208 L CB -0.616 41.444 42.059 0.002 0.000 0.904 208 L HN 0.617 nan 8.230 nan 0.000 0.437 209 T N -3.811 110.744 114.554 0.002 0.000 3.129 209 T HA 0.134 4.483 4.350 -0.001 0.000 0.251 209 T C 1.374 176.073 174.700 -0.000 0.000 1.117 209 T CA 0.389 62.488 62.100 -0.001 0.000 1.034 209 T CB 0.157 69.024 68.868 -0.002 0.000 0.968 209 T HN 0.451 nan 8.240 nan 0.000 0.526 210 G N 1.715 110.516 108.800 0.001 0.000 2.258 210 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.274 210 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.274 210 G C -0.023 174.878 174.900 0.001 0.000 1.021 210 G CA 0.086 45.186 45.100 0.000 0.000 0.798 210 G HN 0.641 nan 8.290 nan 0.000 0.507 211 Q N 0.430 120.231 119.800 0.003 0.000 2.454 211 Q HA 0.335 4.675 4.340 -0.001 0.000 0.247 211 Q C 1.465 177.468 176.000 0.004 0.000 1.028 211 Q CA 0.698 56.504 55.803 0.004 0.000 0.910 211 Q CB 0.452 29.193 28.738 0.006 0.000 1.276 211 Q HN 0.731 nan 8.270 nan 0.000 0.489 212 T N -2.149 112.407 114.554 0.004 0.000 2.856 212 T HA 0.106 4.455 4.350 -0.001 0.000 0.329 212 T C 1.308 176.011 174.700 0.004 0.000 1.094 212 T CA 0.089 62.191 62.100 0.002 0.000 1.112 212 T CB 0.552 69.421 68.868 0.003 0.000 1.009 212 T HN 0.591 nan 8.240 nan 0.000 0.550 213 A N 1.726 124.545 122.820 -0.001 0.000 1.940 213 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 213 A C 2.358 179.942 177.584 -0.000 0.000 1.176 213 A CA 1.546 53.581 52.037 -0.005 0.000 0.631 213 A CB -0.703 18.290 19.000 -0.012 0.000 0.814 213 A HN 0.946 nan 8.150 nan 0.000 0.446 214 E N 0.099 120.301 120.200 0.004 0.000 2.106 214 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 214 E C 2.068 178.682 176.600 0.024 0.000 0.984 214 E CA 1.384 57.790 56.400 0.011 0.000 0.806 214 E CB -0.801 28.904 29.700 0.010 0.000 0.750 214 E HN 0.441 nan 8.360 nan 0.000 0.458 215 V N 2.027 121.954 119.914 0.021 0.000 2.427 215 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 215 V C 2.571 178.691 176.094 0.044 0.000 1.051 215 V CA 1.599 63.915 62.300 0.028 0.000 1.048 215 V CB -0.884 30.949 31.823 0.016 0.000 0.666 215 V HN 0.270 nan 8.190 nan 0.000 0.456 216 A N 0.125 122.969 122.820 0.041 0.000 1.908 216 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 216 A C 2.387 180.034 177.584 0.105 0.000 1.181 216 A CA 2.156 54.230 52.037 0.061 0.000 0.627 216 A CB -0.693 18.329 19.000 0.036 0.000 0.818 216 A HN 0.358 nan 8.150 nan 0.000 0.445 217 V N 0.391 120.350 119.914 0.074 0.000 2.407 217 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 217 V C 2.534 178.736 176.094 0.181 0.000 1.055 217 V CA 1.907 64.269 62.300 0.103 0.000 1.049 217 V CB -0.883 30.961 31.823 0.035 0.000 0.662 217 V HN 0.585 nan 8.190 nan 0.000 0.455 218 L N 0.431 121.729 121.223 0.125 0.000 2.046 218 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 218 L C 2.769 179.735 176.870 0.159 0.000 1.077 218 L CA 1.644 56.559 54.840 0.125 0.000 0.747 218 L CB -1.016 41.089 42.059 0.076 0.000 0.896 218 L HN 0.345 nan 8.230 nan 0.000 0.432 219 A N -0.116 122.789 122.820 0.142 0.000 1.972 219 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 219 A C 2.200 179.913 177.584 0.216 0.000 1.169 219 A CA 1.399 53.522 52.037 0.143 0.000 0.635 219 A CB -0.749 18.309 19.000 0.097 0.000 0.810 219 A HN 0.413 nan 8.150 nan 0.000 0.446 220 F N 0.879 120.884 119.950 0.092 0.000 2.113 220 F HA -0.122 4.404 4.527 -0.002 0.000 0.297 220 F C 2.296 178.160 175.800 0.108 0.000 1.103 220 F CA 1.916 59.975 58.000 0.098 0.000 1.248 220 F CB 0.009 39.058 39.000 0.082 0.000 0.999 220 F HN 0.210 nan 8.300 nan 0.000 0.475 221 E N -0.343 120.033 120.200 0.293 0.000 2.110 221 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 221 E C 1.978 178.613 176.600 0.058 0.000 0.988 221 E CA 1.435 57.933 56.400 0.163 0.000 0.804 221 E CB -1.075 28.735 29.700 0.184 0.000 0.745 221 E HN 0.606 nan 8.360 nan 0.000 0.458 222 Y N 1.599 121.900 120.300 0.002 0.000 2.070 222 Y HA -0.193 4.356 4.550 -0.001 0.000 0.280 222 Y C 2.497 178.354 175.900 -0.072 0.000 1.148 222 Y CA 2.222 60.307 58.100 -0.025 0.000 1.125 222 Y CB -0.776 37.674 38.460 -0.017 0.000 0.975 222 Y HN 0.037 nan 8.280 nan 0.000 0.492 223 G N 0.405 109.203 108.800 -0.003 0.000 2.446 223 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.217 223 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.217 223 G C 1.838 176.585 174.900 -0.255 0.000 1.168 223 G CA 0.971 45.992 45.100 -0.133 0.000 0.771 223 G HN 0.380 nan 8.290 nan 0.000 0.551 224 R N 0.472 120.789 120.500 -0.305 0.000 2.082 224 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 224 R C 2.357 178.542 176.300 -0.190 0.000 1.136 224 R CA 1.681 57.638 56.100 -0.238 0.000 0.935 224 R CB -0.518 29.611 30.300 -0.284 0.000 0.842 224 R HN 0.290 nan 8.270 nan 0.000 0.430 225 N N 0.907 119.500 118.700 -0.179 0.000 2.188 225 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 225 N C 1.846 177.235 175.510 -0.203 0.000 1.018 225 N CA 0.891 53.859 53.050 -0.138 0.000 0.858 225 N CB -0.271 38.200 38.487 -0.025 0.000 0.989 225 N HN 0.170 nan 8.380 nan 0.000 0.426 226 L N 1.215 122.238 121.223 -0.333 0.000 2.046 226 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 226 L C 2.183 178.953 176.870 -0.167 0.000 1.077 226 L CA 1.592 56.239 54.840 -0.321 0.000 0.747 226 L CB -0.951 40.759 42.059 -0.582 0.000 0.896 226 L HN 0.103 nan 8.230 nan 0.000 0.432 227 G N -0.605 108.084 108.800 -0.184 0.000 2.421 227 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 227 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 227 G C 1.579 176.439 174.900 -0.067 0.000 1.171 227 G CA 1.063 46.094 45.100 -0.116 0.000 0.775 227 G HN 0.407 nan 8.290 nan 0.000 0.543 228 L N 0.633 121.751 121.223 -0.176 0.000 2.056 228 L HA -0.036 4.303 4.340 -0.001 0.000 0.207 228 L C 3.424 180.219 176.870 -0.126 0.000 1.078 228 L CA 0.998 55.685 54.840 -0.256 0.000 0.749 228 L CB -0.442 41.207 42.059 -0.684 0.000 0.901 228 L HN 0.307 nan 8.230 nan 0.000 0.433 229 A N -0.192 122.578 122.820 -0.083 0.000 1.902 229 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 229 A C 2.184 179.807 177.584 0.064 0.000 1.181 229 A CA 1.511 53.576 52.037 0.047 0.000 0.623 229 A CB -0.839 18.191 19.000 0.051 0.000 0.818 229 A HN 0.397 nan 8.150 nan 0.000 0.443 230 F N 0.380 120.295 119.950 -0.059 0.000 2.102 230 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 230 F C 2.456 178.262 175.800 0.010 0.000 1.105 230 F CA 2.319 60.297 58.000 -0.037 0.000 1.239 230 F CB -0.215 38.746 39.000 -0.065 0.000 0.991 230 F HN 0.297 nan 8.300 nan 0.000 0.474 231 Q N 0.690 120.597 119.800 0.179 0.000 2.124 231 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 231 Q C 2.060 178.116 176.000 0.093 0.000 0.977 231 Q CA 1.920 57.801 55.803 0.130 0.000 0.850 231 Q CB -0.571 28.243 28.738 0.127 0.000 0.901 231 Q HN 0.583 nan 8.270 nan 0.000 0.429 232 L N -0.434 120.859 121.223 0.116 0.000 2.017 232 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 232 L C 2.108 179.012 176.870 0.057 0.000 1.073 232 L CA 0.796 55.726 54.840 0.149 0.000 0.745 232 L CB -0.472 41.698 42.059 0.185 0.000 0.894 232 L HN 0.291 nan 8.230 nan 0.000 0.432 233 I N -0.404 120.144 120.570 -0.037 0.000 2.315 233 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 233 I C 2.075 178.113 176.117 -0.132 0.000 1.117 233 I CA 1.484 62.729 61.300 -0.092 0.000 1.404 233 I CB -1.067 36.841 38.000 -0.152 0.000 1.071 233 I HN 0.287 nan 8.210 nan 0.000 0.419 234 D N 1.129 121.395 120.400 -0.225 0.000 2.144 234 D HA -0.184 4.455 4.640 -0.001 0.000 0.199 234 D C 1.659 177.930 176.300 -0.048 0.000 0.984 234 D CA 1.139 55.029 54.000 -0.184 0.000 0.834 234 D CB 0.080 40.760 40.800 -0.200 0.000 0.955 234 D HN 0.208 nan 8.370 nan 0.000 0.465 235 D N -0.527 119.886 120.400 0.023 0.000 2.178 235 D HA -0.075 4.564 4.640 -0.001 0.000 0.202 235 D C 2.069 178.453 176.300 0.139 0.000 0.974 235 D CA 0.478 54.526 54.000 0.079 0.000 0.841 235 D CB -0.124 40.769 40.800 0.154 0.000 0.953 235 D HN 0.341 nan 8.370 nan 0.000 0.478 236 I N 0.100 120.752 120.570 0.136 0.000 2.315 236 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 236 I C 2.077 178.283 176.117 0.148 0.000 1.117 236 I CA 0.598 62.012 61.300 0.191 0.000 1.404 236 I CB -0.027 38.032 38.000 0.098 0.000 1.071 236 I HN -0.049 nan 8.210 nan 0.000 0.419 237 L N 0.196 121.444 121.223 0.042 0.000 2.291 237 L HA -0.183 4.156 4.340 -0.001 0.000 0.214 237 L C 1.999 178.857 176.870 -0.019 0.000 1.120 237 L CA 0.907 55.753 54.840 0.010 0.000 0.799 237 L CB -0.483 41.559 42.059 -0.028 0.000 0.925 237 L HN 0.211 nan 8.230 nan 0.000 0.446 238 D N -0.206 120.145 120.400 -0.082 0.000 2.149 238 D HA -0.206 4.433 4.640 -0.001 0.000 0.198 238 D C 1.911 178.059 176.300 -0.255 0.000 0.990 238 D CA 1.617 55.485 54.000 -0.220 0.000 0.839 238 D CB 0.106 40.673 40.800 -0.388 0.000 0.948 238 D HN 0.201 nan 8.370 nan 0.000 0.460 239 F N -0.252 119.700 119.950 0.003 0.000 2.220 239 F HA 0.055 4.581 4.527 -0.001 0.000 0.290 239 F C 2.750 178.552 175.800 0.003 0.000 1.080 239 F CA 1.427 59.430 58.000 0.006 0.000 1.318 239 F CB -0.899 38.106 39.000 0.008 0.000 1.063 239 F HN 0.010 nan 8.300 nan 0.000 0.498 240 T N -2.501 112.165 114.554 0.186 0.000 2.939 240 T HA 0.464 4.813 4.350 -0.001 0.000 0.254 240 T C 1.369 176.103 174.700 0.058 0.000 1.041 240 T CA 0.671 62.832 62.100 0.103 0.000 1.142 240 T CB -0.592 68.321 68.868 0.075 0.000 0.874 240 T HN 0.512 nan 8.240 nan 0.000 0.452 241 G N 0.352 109.175 108.800 0.038 0.000 2.698 241 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.225 241 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.225 241 G C 0.623 175.532 174.900 0.014 0.000 1.345 241 G CA 0.059 45.170 45.100 0.018 0.000 0.871 241 G HN 0.381 nan 8.290 nan 0.000 0.540 242 T N 0.690 115.250 114.554 0.010 0.000 2.592 242 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 242 T C 2.082 176.788 174.700 0.009 0.000 1.060 242 T CA 2.674 64.779 62.100 0.008 0.000 1.167 242 T CB -0.814 68.059 68.868 0.008 0.000 0.863 242 T HN 1.908 nan 8.240 nan 0.000 0.431 243 S N 1.043 116.749 115.700 0.011 0.000 2.600 243 S HA 0.578 5.047 4.470 -0.001 0.000 0.265 243 S C 1.584 176.192 174.600 0.014 0.000 1.325 243 S CA -0.377 57.830 58.200 0.011 0.000 1.002 243 S CB 1.149 64.355 63.200 0.011 0.000 0.921 243 S HN 0.390 nan 8.310 nan 0.000 0.554 244 A N 1.740 124.568 122.820 0.012 0.000 1.930 244 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 244 A C 1.532 179.126 177.584 0.018 0.000 1.175 244 A CA 0.868 52.912 52.037 0.013 0.000 0.627 244 A CB -0.909 18.096 19.000 0.007 0.000 0.815 244 A HN 0.703 nan 8.150 nan 0.000 0.443 245 S N -1.372 114.338 115.700 0.017 0.000 2.634 245 S HA 0.459 4.928 4.470 -0.001 0.000 0.261 245 S C -0.068 174.551 174.600 0.032 0.000 1.271 245 S CA -0.533 57.678 58.200 0.018 0.000 0.985 245 S CB 0.722 63.929 63.200 0.012 0.000 0.968 245 S HN 0.460 nan 8.310 nan 0.000 0.568 246 L N 1.008 122.250 121.223 0.031 0.000 2.397 246 L HA 0.561 4.900 4.340 -0.001 0.000 0.271 246 L C 1.106 178.008 176.870 0.053 0.000 1.148 246 L CA 1.150 56.021 54.840 0.051 0.000 0.825 246 L CB 0.321 42.399 42.059 0.032 0.000 1.117 246 L HN 0.876 nan 8.230 nan 0.000 0.456 247 G N 2.811 111.658 108.800 0.079 0.000 2.232 247 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.226 247 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.226 247 G C 0.971 175.900 174.900 0.048 0.000 0.996 247 G CA 0.356 45.496 45.100 0.065 0.000 0.626 247 G HN 0.687 nan 8.290 nan 0.000 0.509 248 K N 1.766 122.191 120.400 0.042 0.000 2.155 248 K HA 0.247 4.566 4.320 -0.001 0.000 0.203 248 K C 1.784 178.398 176.600 0.024 0.000 1.052 248 K CA 1.477 57.781 56.287 0.029 0.000 0.948 248 K CB -0.950 31.565 32.500 0.024 0.000 0.728 248 K HN 0.748 nan 8.250 nan 0.000 0.448 249 G N -0.159 108.659 108.800 0.030 0.000 2.664 249 G HA2 0.066 4.025 3.960 -0.001 0.000 0.242 249 G HA3 0.066 4.025 3.960 -0.001 0.000 0.242 249 G C 0.803 175.695 174.900 -0.014 0.000 1.225 249 G CA 0.228 45.331 45.100 0.005 0.000 0.849 249 G HN 0.332 nan 8.290 nan 0.000 0.581 250 S N 0.013 115.689 115.700 -0.040 0.000 2.402 250 S HA -0.087 4.383 4.470 -0.001 0.000 0.229 250 S C 1.599 176.164 174.600 -0.060 0.000 1.021 250 S CA 1.068 59.245 58.200 -0.039 0.000 0.974 250 S CB -0.498 62.675 63.200 -0.044 0.000 0.800 250 S HN 1.175 nan 8.310 nan 0.000 0.484 251 L N 0.966 122.107 121.223 -0.137 0.000 4.040 251 L HA -0.241 4.098 4.340 -0.001 0.000 0.410 251 L C 1.616 178.393 176.870 -0.156 0.000 1.187 251 L CA 0.358 55.073 54.840 -0.209 0.000 0.956 251 L CB -3.269 38.746 42.059 -0.074 0.000 2.022 251 L HN 0.572 nan 8.230 nan 0.000 0.897 252 S N -1.236 114.369 115.700 -0.158 0.000 2.370 252 S HA -0.173 4.296 4.470 -0.001 0.000 0.226 252 S C 1.324 175.785 174.600 -0.232 0.000 1.033 252 S CA 1.427 59.523 58.200 -0.174 0.000 1.011 252 S CB -0.065 63.001 63.200 -0.223 0.000 0.852 252 S HN 0.550 nan 8.310 nan 0.000 0.457 253 D N 1.688 121.955 120.400 -0.221 0.000 2.087 253 D HA -0.048 4.591 4.640 -0.001 0.000 0.192 253 D C 1.888 178.170 176.300 -0.031 0.000 0.993 253 D CA 1.129 55.044 54.000 -0.142 0.000 0.828 253 D CB -0.526 40.189 40.800 -0.141 0.000 0.968 253 D HN 0.460 nan 8.370 nan 0.000 0.448 254 I N 0.837 121.369 120.570 -0.064 0.000 2.546 254 I HA -0.130 4.039 4.170 -0.001 0.000 0.255 254 I C 2.079 178.253 176.117 0.095 0.000 1.163 254 I CA 0.953 62.283 61.300 0.050 0.000 1.457 254 I CB 0.013 38.085 38.000 0.119 0.000 1.092 254 I HN -0.156 nan 8.210 nan 0.000 0.434 255 R N -0.459 120.109 120.500 0.114 0.000 2.105 255 R HA -0.177 4.162 4.340 -0.001 0.000 0.239 255 R C 1.631 178.039 176.300 0.179 0.000 1.135 255 R CA 1.564 57.762 56.100 0.163 0.000 0.967 255 R CB -0.567 29.864 30.300 0.218 0.000 0.861 255 R HN 0.498 nan 8.270 nan 0.000 0.442 256 H N -1.565 117.512 119.070 0.011 0.000 2.539 256 H HA 0.196 4.751 4.556 -0.001 0.000 0.269 256 H C 0.915 176.264 175.328 0.036 0.000 0.980 256 H CA 0.557 56.617 56.048 0.021 0.000 1.152 256 H CB 0.656 30.428 29.762 0.017 0.000 1.407 256 H HN 0.453 nan 8.280 nan 0.000 0.564 257 G N 0.528 109.422 108.800 0.157 0.000 2.171 257 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.238 257 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.238 257 G C -0.339 174.644 174.900 0.138 0.000 1.039 257 G CA 0.266 45.443 45.100 0.127 0.000 0.759 257 G HN 0.244 nan 8.290 nan 0.000 0.501 258 V N 0.756 120.745 119.914 0.126 0.000 2.383 258 V HA 0.570 4.689 4.120 -0.001 0.000 0.275 258 V C 0.381 176.549 176.094 0.123 0.000 1.036 258 V CA -0.644 61.728 62.300 0.121 0.000 0.889 258 V CB 1.500 33.376 31.823 0.087 0.000 0.985 258 V HN 0.263 nan 8.190 nan 0.000 0.459 259 I N 5.539 126.202 120.570 0.155 0.000 2.361 259 I HA 0.282 4.451 4.170 -0.001 0.000 0.282 259 I C 0.890 177.081 176.117 0.124 0.000 1.075 259 I CA 0.273 61.647 61.300 0.123 0.000 1.205 259 I CB 1.268 39.318 38.000 0.083 0.000 1.406 259 I HN 0.791 nan 8.210 nan 0.000 0.481 260 T N 1.553 116.179 114.554 0.119 0.000 2.824 260 T HA 0.601 4.950 4.350 -0.001 0.000 0.277 260 T C 1.504 176.089 174.700 -0.192 0.000 0.975 260 T CA -0.164 61.962 62.100 0.042 0.000 0.966 260 T CB 1.292 70.253 68.868 0.154 0.000 1.054 260 T HN 0.409 nan 8.240 nan 0.000 0.533 261 A N 0.920 123.424 122.820 -0.527 0.000 1.917 261 A HA 0.029 4.348 4.320 -0.001 0.000 0.219 261 A C -0.180 177.338 177.584 -0.111 0.000 1.182 261 A CA 1.544 53.242 52.037 -0.564 0.000 0.633 261 A CB -2.140 16.551 19.000 -0.514 0.000 0.819 261 A HN 0.733 nan 8.150 nan 0.000 0.448 262 P HA -0.192 nan 4.420 nan 0.000 0.214 262 P C 1.460 178.722 177.300 -0.064 0.000 1.169 262 P CA 1.183 64.287 63.100 0.007 0.000 0.908 262 P CB -0.136 31.476 31.700 -0.145 0.000 0.791 263 I N -1.509 118.992 120.570 -0.115 0.000 2.194 263 I HA -0.216 3.953 4.170 -0.001 0.000 0.246 263 I C 2.385 178.440 176.117 -0.104 0.000 1.093 263 I CA 1.639 62.876 61.300 -0.104 0.000 1.355 263 I CB -1.504 36.479 38.000 -0.028 0.000 1.046 263 I HN -0.017 nan 8.210 nan 0.000 0.413 264 L N -0.682 120.446 121.223 -0.159 0.000 2.017 264 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 264 L C 2.584 179.336 176.870 -0.197 0.000 1.073 264 L CA 1.365 56.073 54.840 -0.221 0.000 0.745 264 L CB -0.711 41.147 42.059 -0.335 0.000 0.894 264 L HN 0.043 nan 8.230 nan 0.000 0.432 265 F N 0.114 120.006 119.950 -0.097 0.000 2.120 265 F HA -0.282 4.244 4.527 -0.001 0.000 0.300 265 F C 2.604 178.360 175.800 -0.073 0.000 1.095 265 F CA 1.300 59.252 58.000 -0.080 0.000 1.249 265 F CB -1.083 37.868 39.000 -0.082 0.000 0.995 265 F HN 0.039 nan 8.300 nan 0.000 0.480 266 A N -0.320 122.575 122.820 0.124 0.000 1.908 266 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 266 A C 2.260 179.897 177.584 0.089 0.000 1.181 266 A CA 1.932 54.042 52.037 0.121 0.000 0.627 266 A CB -0.859 18.220 19.000 0.132 0.000 0.818 266 A HN 0.388 nan 8.150 nan 0.000 0.445 267 M N -0.935 118.672 119.600 0.010 0.000 2.267 267 M HA -0.190 4.289 4.480 -0.001 0.000 0.263 267 M C 1.937 178.217 176.300 -0.032 0.000 1.063 267 M CA 1.568 56.852 55.300 -0.028 0.000 1.090 267 M CB -0.352 32.195 32.600 -0.088 0.000 1.392 267 M HN 0.505 nan 8.290 nan 0.000 0.422 268 E N 0.043 120.227 120.200 -0.027 0.000 2.110 268 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 268 E C 1.822 178.352 176.600 -0.116 0.000 0.988 268 E CA 1.160 57.539 56.400 -0.035 0.000 0.804 268 E CB 0.009 29.726 29.700 0.028 0.000 0.745 268 E HN 0.578 nan 8.360 nan 0.000 0.458 269 E N -0.636 119.426 120.200 -0.229 0.000 2.122 269 E HA -0.029 4.320 4.350 -0.001 0.000 0.190 269 E C -0.201 175.954 176.600 -0.741 0.000 0.977 269 E CA 0.460 56.510 56.400 -0.584 0.000 0.820 269 E CB 0.292 29.421 29.700 -0.951 0.000 0.770 269 E HN 0.115 nan 8.360 nan 0.000 0.462 270 F N 0.059 120.019 119.950 0.017 0.000 2.564 270 F HA 0.298 4.824 4.527 -0.001 0.000 0.368 270 F C -2.087 173.660 175.800 -0.089 0.000 1.127 270 F CA -2.573 55.431 58.000 0.006 0.000 1.170 270 F CB 1.420 40.483 39.000 0.105 0.000 1.397 270 F HN -0.152 nan 8.300 nan 0.000 0.493 271 P HA -0.231 nan 4.420 nan 0.000 0.216 271 P C 1.158 178.438 177.300 -0.033 0.000 1.154 271 P CA 1.734 64.839 63.100 0.007 0.000 0.865 271 P CB 0.180 31.891 31.700 0.019 0.000 0.789 272 Q N -1.011 118.768 119.800 -0.035 0.000 2.368 272 Q HA -0.123 4.216 4.340 -0.001 0.000 0.210 272 Q C 1.885 177.722 176.000 -0.272 0.000 0.982 272 Q CA 0.750 56.493 55.803 -0.100 0.000 0.884 272 Q CB -1.200 27.517 28.738 -0.036 0.000 0.933 272 Q HN 0.205 nan 8.270 nan 0.000 0.460 273 L N 0.757 121.734 121.223 -0.411 0.000 2.265 273 L HA -0.108 4.231 4.340 -0.001 0.000 0.215 273 L C 1.760 178.458 176.870 -0.286 0.000 1.117 273 L CA 1.519 56.044 54.840 -0.525 0.000 0.782 273 L CB -0.184 41.597 42.059 -0.463 0.000 0.914 273 L HN 0.067 nan 8.230 nan 0.000 0.441 274 R N -0.288 120.103 120.500 -0.182 0.000 2.080 274 R HA -0.185 4.154 4.340 -0.001 0.000 0.236 274 R C 1.945 178.229 176.300 -0.027 0.000 1.137 274 R CA 1.780 57.817 56.100 -0.105 0.000 0.943 274 R CB -0.568 29.755 30.300 0.038 0.000 0.846 274 R HN 0.353 nan 8.270 nan 0.000 0.431 275 E N 0.522 120.709 120.200 -0.022 0.000 2.204 275 E HA -0.104 4.245 4.350 -0.001 0.000 0.195 275 E C 2.019 178.610 176.600 -0.015 0.000 0.990 275 E CA 0.806 57.209 56.400 0.004 0.000 0.821 275 E CB -0.216 29.482 29.700 -0.003 0.000 0.750 275 E HN 0.104 nan 8.360 nan 0.000 0.477 276 V N 0.049 119.922 119.914 -0.070 0.000 2.270 276 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 276 V C 2.169 178.240 176.094 -0.039 0.000 1.043 276 V CA 1.328 63.594 62.300 -0.057 0.000 1.014 276 V CB -0.437 31.319 31.823 -0.111 0.000 0.645 276 V HN 0.142 nan 8.190 nan 0.000 0.447 277 V N 0.708 120.569 119.914 -0.088 0.000 2.548 277 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 277 V C 2.267 178.367 176.094 0.009 0.000 1.055 277 V CA 2.190 64.440 62.300 -0.085 0.000 1.065 277 V CB -0.521 31.150 31.823 -0.253 0.000 0.681 277 V HN 0.693 nan 8.190 nan 0.000 0.462 278 D N -0.203 120.239 120.400 0.070 0.000 2.183 278 D HA -0.182 4.457 4.640 -0.001 0.000 0.203 278 D C 1.968 178.323 176.300 0.091 0.000 0.969 278 D CA 1.075 55.179 54.000 0.175 0.000 0.842 278 D CB -0.012 40.915 40.800 0.213 0.000 0.957 278 D HN 0.428 nan 8.370 nan 0.000 0.484 279 Q N -0.373 119.459 119.800 0.053 0.000 2.212 279 Q HA 0.149 4.488 4.340 -0.001 0.000 0.213 279 Q C 1.500 177.520 176.000 0.032 0.000 0.874 279 Q CA -0.272 55.553 55.803 0.037 0.000 0.965 279 Q CB 0.809 29.562 28.738 0.026 0.000 1.074 279 Q HN 0.200 nan 8.270 nan 0.000 0.473 280 V N -0.191 119.746 119.914 0.039 0.000 2.270 280 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 280 V C 1.922 178.033 176.094 0.028 0.000 1.043 280 V CA 2.219 64.541 62.300 0.037 0.000 1.014 280 V CB -0.424 31.427 31.823 0.048 0.000 0.645 280 V HN 0.470 nan 8.190 nan 0.000 0.447 281 A N 0.255 123.092 122.820 0.028 0.000 1.903 281 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 281 A C 2.490 180.077 177.584 0.005 0.000 1.191 281 A CA 3.045 55.089 52.037 0.011 0.000 0.638 281 A CB -1.367 17.641 19.000 0.014 0.000 0.823 281 A HN 1.012 nan 8.150 nan 0.000 0.451 282 A N -1.396 121.431 122.820 0.012 0.000 1.858 282 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 282 A C 1.107 178.696 177.584 0.008 0.000 1.190 282 A CA 1.707 53.749 52.037 0.009 0.000 0.617 282 A CB -0.214 18.794 19.000 0.012 0.000 0.827 282 A HN 0.410 nan 8.150 nan 0.000 0.443 283 D N -1.693 118.715 120.400 0.013 0.000 2.446 283 D HA 0.411 5.050 4.640 -0.001 0.000 0.251 283 D C -2.349 173.961 176.300 0.017 0.000 1.137 283 D CA -1.954 52.054 54.000 0.013 0.000 0.890 283 D CB 1.362 42.171 40.800 0.015 0.000 1.071 283 D HN -0.036 nan 8.370 nan 0.000 0.528 284 P HA 0.018 nan 4.420 nan 0.000 0.231 284 P C 1.041 178.355 177.300 0.022 0.000 1.158 284 P CA 0.543 63.653 63.100 0.017 0.000 0.763 284 P CB 0.304 32.010 31.700 0.008 0.000 0.805 285 R N -0.922 119.591 120.500 0.020 0.000 2.236 285 R HA 0.044 4.383 4.340 -0.001 0.000 0.208 285 R C 1.592 177.910 176.300 0.031 0.000 1.036 285 R CA 0.506 56.619 56.100 0.022 0.000 1.001 285 R CB -0.487 29.824 30.300 0.017 0.000 0.896 285 R HN 0.231 nan 8.270 nan 0.000 0.464 286 N N 0.549 119.268 118.700 0.033 0.000 2.453 286 N HA -0.083 4.656 4.740 -0.001 0.000 0.183 286 N C 1.618 177.159 175.510 0.052 0.000 1.041 286 N CA 0.647 53.721 53.050 0.041 0.000 0.900 286 N CB 0.204 38.710 38.487 0.032 0.000 0.961 286 N HN 0.033 nan 8.380 nan 0.000 0.443 287 V N 1.528 121.474 119.914 0.053 0.000 2.295 287 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 287 V C 1.635 177.773 176.094 0.074 0.000 1.049 287 V CA 1.716 64.058 62.300 0.070 0.000 1.024 287 V CB -0.417 31.445 31.823 0.065 0.000 0.648 287 V HN 0.166 nan 8.190 nan 0.000 0.447 288 D N 0.043 120.476 120.400 0.054 0.000 2.117 288 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 288 D C 2.042 178.366 176.300 0.040 0.000 0.987 288 D CA 1.310 55.335 54.000 0.042 0.000 0.829 288 D CB -0.275 40.539 40.800 0.025 0.000 0.961 288 D HN 0.405 nan 8.370 nan 0.000 0.460 289 I N 0.975 121.579 120.570 0.056 0.000 2.226 289 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 289 I C 2.410 178.636 176.117 0.181 0.000 1.100 289 I CA 1.016 62.370 61.300 0.091 0.000 1.374 289 I CB -0.284 37.790 38.000 0.124 0.000 1.057 289 I HN -0.060 nan 8.210 nan 0.000 0.413 290 A N 0.729 123.635 122.820 0.145 0.000 1.933 290 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 290 A C 2.123 179.769 177.584 0.104 0.000 1.175 290 A CA 1.363 53.482 52.037 0.137 0.000 0.628 290 A CB -0.540 18.505 19.000 0.075 0.000 0.814 290 A HN 0.286 nan 8.150 nan 0.000 0.444 291 L N 0.065 121.332 121.223 0.073 0.000 2.141 291 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 291 L C 2.295 179.152 176.870 -0.021 0.000 1.094 291 L CA 1.741 56.599 54.840 0.030 0.000 0.763 291 L CB -1.195 40.900 42.059 0.060 0.000 0.908 291 L HN 0.500 nan 8.230 nan 0.000 0.437 292 E N -1.652 118.520 120.200 -0.047 0.000 2.072 292 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 292 E C 2.186 178.634 176.600 -0.253 0.000 0.985 292 E CA 1.285 57.589 56.400 -0.161 0.000 0.801 292 E CB -0.221 29.340 29.700 -0.231 0.000 0.750 292 E HN 0.418 nan 8.360 nan 0.000 0.452 293 Y N 0.549 120.732 120.300 -0.194 0.000 2.200 293 Y HA -0.195 4.354 4.550 -0.001 0.000 0.290 293 Y C 2.266 178.082 175.900 -0.141 0.000 1.137 293 Y CA 0.879 58.804 58.100 -0.291 0.000 1.163 293 Y CB -0.336 37.994 38.460 -0.216 0.000 0.988 293 Y HN 0.073 nan 8.280 nan 0.000 0.518 294 L N 0.062 121.318 121.223 0.054 0.000 2.042 294 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 294 L C 2.391 179.244 176.870 -0.028 0.000 1.076 294 L CA 2.248 57.073 54.840 -0.026 0.000 0.749 294 L CB -1.276 40.671 42.059 -0.186 0.000 0.893 294 L HN 0.218 nan 8.230 nan 0.000 0.432 295 G N -0.711 108.057 108.800 -0.054 0.000 2.446 295 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 295 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 295 G C 1.622 176.506 174.900 -0.026 0.000 1.168 295 G CA 0.931 46.000 45.100 -0.052 0.000 0.771 295 G HN 0.478 nan 8.290 nan 0.000 0.551 296 K N 0.688 121.064 120.400 -0.041 0.000 2.288 296 K HA 0.068 4.387 4.320 -0.001 0.000 0.201 296 K C 1.749 178.487 176.600 0.230 0.000 1.048 296 K CA 0.600 56.904 56.287 0.028 0.000 0.956 296 K CB 0.039 32.465 32.500 -0.125 0.000 0.746 296 K HN 0.410 nan 8.250 nan 0.000 0.461 297 S N 0.663 116.542 115.700 0.299 0.000 2.655 297 S HA 0.177 4.646 4.470 -0.001 0.000 0.265 297 S C 0.491 175.145 174.600 0.089 0.000 1.240 297 S CA -0.544 57.839 58.200 0.304 0.000 0.986 297 S CB 1.177 64.580 63.200 0.338 0.000 0.985 297 S HN -0.125 nan 8.310 nan 0.000 0.562 298 K N 1.061 121.473 120.400 0.021 0.000 2.577 298 K HA 0.347 4.666 4.320 -0.001 0.000 0.210 298 K C 1.478 178.030 176.600 -0.080 0.000 1.048 298 K CA 0.329 56.589 56.287 -0.045 0.000 1.188 298 K CB -0.551 31.901 32.500 -0.080 0.000 0.910 298 K HN 0.742 nan 8.250 nan 0.000 0.483 299 G N 1.136 109.920 108.800 -0.027 0.000 2.433 299 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 299 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 299 G C 1.332 176.205 174.900 -0.045 0.000 1.186 299 G CA 0.499 45.599 45.100 0.000 0.000 0.779 299 G HN 0.243 nan 8.290 nan 0.000 0.543 300 I N 0.825 121.350 120.570 -0.076 0.000 2.208 300 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 300 I C 2.847 178.922 176.117 -0.069 0.000 1.097 300 I CA 1.404 62.667 61.300 -0.062 0.000 1.363 300 I CB -1.246 36.718 38.000 -0.061 0.000 1.051 300 I HN 0.222 nan 8.210 nan 0.000 0.413 301 Q N 0.616 120.358 119.800 -0.097 0.000 2.046 301 Q HA -0.125 4.214 4.340 -0.001 0.000 0.200 301 Q C 2.418 178.306 176.000 -0.187 0.000 0.975 301 Q CA 1.481 57.217 55.803 -0.113 0.000 0.836 301 Q CB -0.279 28.398 28.738 -0.101 0.000 0.896 301 Q HN 0.419 nan 8.270 nan 0.000 0.428 302 R N -0.000 120.306 120.500 -0.324 0.000 2.092 302 R HA -0.026 4.313 4.340 -0.001 0.000 0.231 302 R C 2.267 178.234 176.300 -0.555 0.000 1.119 302 R CA 1.080 56.824 56.100 -0.593 0.000 0.970 302 R CB -0.488 29.159 30.300 -1.090 0.000 0.864 302 R HN 0.255 nan 8.270 nan 0.000 0.440 303 A N 1.475 124.108 122.820 -0.311 0.000 1.908 303 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 303 A C 2.154 179.753 177.584 0.025 0.000 1.181 303 A CA 1.679 53.746 52.037 0.051 0.000 0.627 303 A CB -0.521 18.571 19.000 0.153 0.000 0.818 303 A HN 0.290 nan 8.150 nan 0.000 0.445 304 R N -0.654 119.830 120.500 -0.027 0.000 2.073 304 R HA -0.190 4.149 4.340 -0.001 0.000 0.234 304 R C 2.100 178.383 176.300 -0.028 0.000 1.134 304 R CA 1.852 57.943 56.100 -0.014 0.000 0.952 304 R CB -0.307 29.978 30.300 -0.026 0.000 0.850 304 R HN 0.389 nan 8.270 nan 0.000 0.433 305 E N 0.753 120.907 120.200 -0.078 0.000 2.085 305 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 305 E C 1.796 178.357 176.600 -0.066 0.000 0.994 305 E CA 1.152 57.500 56.400 -0.086 0.000 0.801 305 E CB -0.365 29.251 29.700 -0.139 0.000 0.743 305 E HN 0.330 nan 8.360 nan 0.000 0.453 306 L N 0.157 121.352 121.223 -0.045 0.000 2.017 306 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 306 L C 2.188 179.095 176.870 0.062 0.000 1.073 306 L CA 2.329 57.182 54.840 0.021 0.000 0.745 306 L CB -1.108 41.058 42.059 0.179 0.000 0.894 306 L HN 0.138 nan 8.230 nan 0.000 0.432 307 A N -0.722 122.169 122.820 0.119 0.000 1.883 307 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 307 A C 2.311 179.942 177.584 0.078 0.000 1.186 307 A CA 2.316 54.439 52.037 0.143 0.000 0.624 307 A CB -0.659 18.398 19.000 0.095 0.000 0.822 307 A HN 0.542 nan 8.150 nan 0.000 0.444 308 M N -1.086 118.529 119.600 0.024 0.000 2.202 308 M HA -0.161 4.318 4.480 -0.001 0.000 0.262 308 M C 2.152 178.441 176.300 -0.019 0.000 1.063 308 M CA 1.484 56.784 55.300 0.000 0.000 1.097 308 M CB -0.242 32.352 32.600 -0.010 0.000 1.382 308 M HN 0.450 nan 8.290 nan 0.000 0.413 309 E N -0.307 119.864 120.200 -0.050 0.000 2.072 309 E HA -0.168 4.181 4.350 -0.001 0.000 0.190 309 E C 1.938 178.471 176.600 -0.112 0.000 0.982 309 E CA 1.159 57.496 56.400 -0.105 0.000 0.803 309 E CB -0.091 29.506 29.700 -0.171 0.000 0.755 309 E HN 0.563 nan 8.360 nan 0.000 0.453 310 H N 0.166 119.228 119.070 -0.013 0.000 2.321 310 H HA -0.070 4.485 4.556 -0.001 0.000 0.300 310 H C 2.015 177.306 175.328 -0.062 0.000 1.087 310 H CA 1.455 57.485 56.048 -0.030 0.000 1.319 310 H CB -0.383 29.368 29.762 -0.018 0.000 1.379 310 H HN 0.209 nan 8.280 nan 0.000 0.501 311 A N 1.104 123.961 122.820 0.062 0.000 1.948 311 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 311 A C 2.330 179.879 177.584 -0.059 0.000 1.177 311 A CA 1.907 53.925 52.037 -0.031 0.000 0.636 311 A CB -0.806 18.169 19.000 -0.041 0.000 0.815 311 A HN 0.551 nan 8.150 nan 0.000 0.449 312 N N -0.461 118.216 118.700 -0.038 0.000 2.084 312 N HA -0.087 4.652 4.740 -0.001 0.000 0.190 312 N C 1.650 177.153 175.510 -0.012 0.000 1.030 312 N CA 1.337 54.365 53.050 -0.035 0.000 0.849 312 N CB -0.244 38.226 38.487 -0.028 0.000 1.012 312 N HN 0.465 nan 8.380 nan 0.000 0.423 313 L N 0.759 121.981 121.223 -0.001 0.000 2.083 313 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 313 L C 2.553 179.444 176.870 0.034 0.000 1.083 313 L CA 0.759 55.611 54.840 0.020 0.000 0.752 313 L CB -0.487 41.592 42.059 0.033 0.000 0.899 313 L HN 0.196 nan 8.230 nan 0.000 0.433 314 A N 0.298 123.115 122.820 -0.005 0.000 1.858 314 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 314 A C 2.581 180.262 177.584 0.162 0.000 1.190 314 A CA 1.832 53.856 52.037 -0.022 0.000 0.617 314 A CB -0.858 17.956 19.000 -0.311 0.000 0.827 314 A HN 0.375 nan 8.150 nan 0.000 0.443 315 A N -0.143 122.725 122.820 0.080 0.000 1.908 315 A HA 0.092 4.411 4.320 -0.001 0.000 0.218 315 A C 2.519 180.151 177.584 0.081 0.000 1.181 315 A CA 2.372 54.461 52.037 0.086 0.000 0.627 315 A CB -1.113 17.879 19.000 -0.013 0.000 0.818 315 A HN 1.168 nan 8.150 nan 0.000 0.445 316 A N -0.216 122.639 122.820 0.058 0.000 1.940 316 A HA 0.109 4.428 4.320 -0.001 0.000 0.219 316 A C 2.500 180.124 177.584 0.066 0.000 1.176 316 A CA 2.242 54.310 52.037 0.052 0.000 0.631 316 A CB -1.004 18.019 19.000 0.037 0.000 0.814 316 A HN 1.092 nan 8.150 nan 0.000 0.446 317 A N 0.099 122.978 122.820 0.098 0.000 1.877 317 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 317 A C 1.974 179.608 177.584 0.083 0.000 1.186 317 A CA 1.647 53.749 52.037 0.109 0.000 0.620 317 A CB -0.522 18.577 19.000 0.165 0.000 0.822 317 A HN 0.400 nan 8.150 nan 0.000 0.443 318 I N 0.271 120.894 120.570 0.088 0.000 2.264 318 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 318 I C 2.600 178.724 176.117 0.013 0.000 1.111 318 I CA 1.498 62.802 61.300 0.007 0.000 1.382 318 I CB -1.992 35.988 38.000 -0.033 0.000 1.060 318 I HN 0.364 nan 8.210 nan 0.000 0.418 319 G N 0.104 108.924 108.800 0.034 0.000 2.443 319 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.219 319 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.219 319 G C 1.617 176.531 174.900 0.023 0.000 1.131 319 G CA 0.795 45.912 45.100 0.028 0.000 0.775 319 G HN 0.469 nan 8.290 nan 0.000 0.547 320 S N 0.189 115.906 115.700 0.028 0.000 2.562 320 S HA 0.257 4.727 4.470 -0.001 0.000 0.221 320 S C 0.977 175.588 174.600 0.018 0.000 0.975 320 S CA -0.400 57.815 58.200 0.024 0.000 0.918 320 S CB 0.058 63.277 63.200 0.032 0.000 0.772 320 S HN 0.237 nan 8.310 nan 0.000 0.531 321 L N 3.225 124.455 121.223 0.012 0.000 2.499 321 L HA 0.125 4.465 4.340 -0.001 0.000 0.281 321 L C -1.792 175.080 176.870 0.003 0.000 1.234 321 L CA -1.339 53.503 54.840 0.004 0.000 0.839 321 L CB -0.217 41.835 42.059 -0.011 0.000 1.104 321 L HN 0.075 nan 8.230 nan 0.000 0.500 322 P HA 0.059 nan 4.420 nan 0.000 0.271 322 P C -1.018 176.282 177.300 -0.001 0.000 1.216 322 P CA -0.521 62.580 63.100 0.001 0.000 0.776 322 P CB 0.404 32.104 31.700 0.001 0.000 0.881 323 E N 0.817 121.018 120.200 0.001 0.000 2.413 323 E HA 0.260 4.609 4.350 -0.001 0.000 0.263 323 E C -0.348 176.251 176.600 -0.002 0.000 1.015 323 E CA -0.347 56.053 56.400 0.000 0.000 0.916 323 E CB 0.223 29.924 29.700 0.002 0.000 0.947 323 E HN 0.286 nan 8.360 nan 0.000 0.440 324 T N 0.949 115.501 114.554 -0.003 0.000 2.896 324 T HA 0.155 4.505 4.350 -0.001 0.000 0.297 324 T C -0.188 174.511 174.700 -0.002 0.000 1.108 324 T CA -0.696 61.402 62.100 -0.004 0.000 1.004 324 T CB 1.447 70.311 68.868 -0.007 0.000 1.159 324 T HN 0.585 nan 8.240 nan 0.000 0.499 325 D N 1.128 121.527 120.400 -0.002 0.000 2.201 325 D HA -0.005 4.634 4.640 -0.001 0.000 0.209 325 D C 0.780 177.079 176.300 -0.002 0.000 0.961 325 D CA 0.154 54.154 54.000 -0.001 0.000 0.861 325 D CB -0.291 40.508 40.800 -0.001 0.000 0.997 325 D HN 0.423 nan 8.370 nan 0.000 0.486 326 N N 1.771 120.470 118.700 -0.003 0.000 2.292 326 N HA -0.138 4.601 4.740 -0.001 0.000 0.258 326 N C 0.880 176.388 175.510 -0.003 0.000 1.261 326 N CA 0.356 53.404 53.050 -0.003 0.000 0.845 326 N CB 1.414 39.898 38.487 -0.005 0.000 1.064 326 N HN -0.079 nan 8.380 nan 0.000 0.471 327 E N 2.615 122.814 120.200 -0.001 0.000 2.072 327 E HA -0.096 4.253 4.350 -0.001 0.000 0.190 327 E C 0.822 177.421 176.600 -0.001 0.000 0.982 327 E CA 1.233 57.633 56.400 -0.000 0.000 0.803 327 E CB -0.147 29.554 29.700 0.002 0.000 0.755 327 E HN 0.726 nan 8.360 nan 0.000 0.453 328 D N -1.321 119.077 120.400 -0.002 0.000 2.178 328 D HA -0.114 4.525 4.640 -0.001 0.000 0.201 328 D C 1.674 177.969 176.300 -0.009 0.000 0.980 328 D CA 0.926 54.924 54.000 -0.003 0.000 0.842 328 D CB 0.277 41.075 40.800 -0.003 0.000 0.948 328 D HN 0.039 nan 8.370 nan 0.000 0.472 329 V N 0.253 120.161 119.914 -0.011 0.000 2.323 329 V HA -0.178 3.941 4.120 -0.001 0.000 0.244 329 V C 2.234 178.317 176.094 -0.018 0.000 1.041 329 V CA 1.415 63.705 62.300 -0.017 0.000 1.025 329 V CB -0.309 31.504 31.823 -0.016 0.000 0.656 329 V HN 0.162 nan 8.190 nan 0.000 0.451 330 K N -0.087 120.307 120.400 -0.011 0.000 2.032 330 K HA -0.245 4.074 4.320 -0.001 0.000 0.209 330 K C 2.387 178.983 176.600 -0.005 0.000 1.048 330 K CA 1.858 58.141 56.287 -0.007 0.000 0.927 330 K CB -0.290 32.209 32.500 -0.001 0.000 0.712 330 K HN 0.221 nan 8.250 nan 0.000 0.441 331 R N 0.357 120.855 120.500 -0.002 0.000 2.139 331 R HA -0.133 4.206 4.340 -0.001 0.000 0.243 331 R C 2.383 178.681 176.300 -0.003 0.000 1.145 331 R CA 1.666 57.767 56.100 0.002 0.000 0.976 331 R CB -0.144 30.159 30.300 0.005 0.000 0.866 331 R HN 0.046 nan 8.270 nan 0.000 0.449 332 S N -0.580 115.110 115.700 -0.016 0.000 2.406 332 S HA 0.046 4.515 4.470 -0.001 0.000 0.224 332 S C 1.716 176.285 174.600 -0.052 0.000 1.030 332 S CA 0.443 58.623 58.200 -0.033 0.000 0.958 332 S CB 0.068 63.245 63.200 -0.040 0.000 0.811 332 S HN 0.322 nan 8.310 nan 0.000 0.489 333 R N 0.716 121.186 120.500 -0.049 0.000 2.081 333 R HA 0.062 4.401 4.340 -0.001 0.000 0.235 333 R C 2.545 178.826 176.300 -0.032 0.000 1.131 333 R CA 1.185 57.248 56.100 -0.062 0.000 0.960 333 R CB -0.219 30.054 30.300 -0.045 0.000 0.856 333 R HN 0.314 nan 8.270 nan 0.000 0.436 334 R N 0.106 120.604 120.500 -0.004 0.000 2.120 334 R HA -0.064 4.275 4.340 -0.001 0.000 0.234 334 R C 2.203 178.528 176.300 0.041 0.000 1.123 334 R CA 1.292 57.408 56.100 0.026 0.000 0.975 334 R CB -0.222 30.094 30.300 0.027 0.000 0.866 334 R HN 0.204 nan 8.270 nan 0.000 0.446 335 A N 0.899 123.732 122.820 0.021 0.000 1.968 335 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 335 A C 2.105 179.707 177.584 0.029 0.000 1.169 335 A CA 0.754 52.810 52.037 0.032 0.000 0.638 335 A CB -0.263 18.744 19.000 0.013 0.000 0.812 335 A HN 0.152 nan 8.150 nan 0.000 0.446 336 L N -0.400 120.814 121.223 -0.016 0.000 2.093 336 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 336 L C 2.394 179.347 176.870 0.139 0.000 1.085 336 L CA 1.018 55.852 54.840 -0.011 0.000 0.755 336 L CB -0.441 41.428 42.059 -0.317 0.000 0.904 336 L HN 0.386 nan 8.230 nan 0.000 0.435 337 I N -0.405 120.222 120.570 0.094 0.000 2.202 337 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 337 I C 2.398 178.614 176.117 0.166 0.000 1.091 337 I CA 1.409 62.783 61.300 0.124 0.000 1.368 337 I CB -0.578 37.490 38.000 0.113 0.000 1.058 337 I HN 0.396 nan 8.210 nan 0.000 0.410 338 D N 1.624 122.135 120.400 0.185 0.000 2.149 338 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 338 D C 2.248 178.667 176.300 0.198 0.000 1.001 338 D CA 1.596 55.730 54.000 0.223 0.000 0.849 338 D CB -0.004 40.886 40.800 0.149 0.000 0.939 338 D HN 0.316 nan 8.370 nan 0.000 0.449 339 L N 0.195 121.502 121.223 0.139 0.000 2.131 339 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 339 L C 2.783 179.693 176.870 0.068 0.000 1.092 339 L CA 1.036 55.939 54.840 0.104 0.000 0.759 339 L CB -0.575 41.515 42.059 0.051 0.000 0.903 339 L HN 0.019 nan 8.230 nan 0.000 0.435 340 T N -1.411 113.165 114.554 0.037 0.000 2.720 340 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 340 T C 1.702 176.322 174.700 -0.133 0.000 1.037 340 T CA 1.811 63.857 62.100 -0.090 0.000 1.144 340 T CB -0.235 68.534 68.868 -0.164 0.000 0.864 340 T HN 0.477 nan 8.240 nan 0.000 0.444 341 H N -0.089 119.013 119.070 0.053 0.000 2.372 341 H HA 0.222 4.777 4.556 -0.001 0.000 0.301 341 H C 2.552 177.905 175.328 0.041 0.000 1.065 341 H CA 0.906 56.979 56.048 0.041 0.000 1.364 341 H CB 0.025 29.811 29.762 0.040 0.000 1.406 341 H HN 0.086 nan 8.280 nan 0.000 0.521 342 R N 0.503 121.111 120.500 0.180 0.000 2.120 342 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 342 R C 2.129 178.484 176.300 0.092 0.000 1.123 342 R CA 0.804 56.984 56.100 0.132 0.000 0.975 342 R CB -0.288 30.111 30.300 0.166 0.000 0.866 342 R HN 0.220 nan 8.270 nan 0.000 0.446 343 V N 0.766 120.727 119.914 0.078 0.000 2.515 343 V HA -0.185 3.934 4.120 -0.001 0.000 0.250 343 V C 1.846 177.945 176.094 0.010 0.000 1.058 343 V CA 1.344 63.679 62.300 0.059 0.000 1.064 343 V CB -0.121 31.744 31.823 0.071 0.000 0.675 343 V HN 0.276 nan 8.190 nan 0.000 0.461 344 I N -0.615 119.970 120.570 0.025 0.000 2.480 344 I HA -0.069 4.100 4.170 -0.001 0.000 0.251 344 I C 2.466 178.594 176.117 0.018 0.000 1.124 344 I CA 1.546 62.856 61.300 0.016 0.000 1.444 344 I CB -1.683 36.335 38.000 0.031 0.000 1.098 344 I HN 0.265 nan 8.210 nan 0.000 0.428 345 T N 1.052 115.629 114.554 0.040 0.000 2.812 345 T HA -0.026 4.323 4.350 -0.001 0.000 0.264 345 T C 0.735 175.445 174.700 0.017 0.000 1.042 345 T CA 0.015 62.136 62.100 0.035 0.000 1.140 345 T CB -0.168 68.732 68.868 0.054 0.000 0.870 345 T HN 0.252 nan 8.240 nan 0.000 0.445 346 R N 2.939 123.448 120.500 0.015 0.000 3.097 346 R HA -0.100 4.239 4.340 -0.001 0.000 0.253 346 R C 0.855 177.152 176.300 -0.005 0.000 0.766 346 R CA 0.045 56.147 56.100 0.004 0.000 1.062 346 R CB -0.051 30.241 30.300 -0.013 0.000 0.935 346 R HN 0.338 nan 8.270 nan 0.000 0.388 347 N N 1.883 120.582 118.700 -0.001 0.000 2.512 347 N HA -0.056 4.683 4.740 -0.001 0.000 0.183 347 N C 0.232 175.742 175.510 -0.001 0.000 1.073 347 N CA 1.227 54.277 53.050 -0.001 0.000 0.911 347 N CB 0.233 38.720 38.487 0.000 0.000 0.964 347 N HN 0.417 nan 8.380 nan 0.000 0.447 348 K N 0.000 120.401 120.400 0.002 0.000 2.780 348 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 348 K CA 0.000 56.292 56.287 0.009 0.000 0.838 348 K CB 0.000 32.509 32.500 0.016 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543