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 1dmh_1_B DATA FIRST_RESID 3 DATA SEQUENCE VKIFNTQDVQ DFLRVASGLE QEGGNPRVKQ IIHRVLSDLY KAIEDLNITS DATA SEQUENCE DEYWAGVAYL NQLGANQEAG LLSPGLGFDH YLDMRMDAED AALGIENATP DATA SEQUENCE RTIEGPLYVA GAPESVGYAR MDDGSDPNGH TLILHGTIFD ADGKPLPNAK DATA SEQUENCE VEIWHANTKG FYSHFDPTGE QQAFNMRRSI ITDENGQYRV RTILPAGYGC DATA SEQUENCE PPEGPTQQLL NQLGRHGNRP AHIHYFVSAD GHRKLTTQIN VAGDPYTYDD DATA SEQUENCE FAYATREGLV VDAVEHTDPE AIKANDVEGP FAEMVFDLKL TRLVDGVDNQ DATA SEQUENCE VVDRPRLAV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.109 176.094 0.025 0.000 1.182 3 V CA 0.000 62.310 62.300 0.016 0.000 1.235 3 V CB 0.000 31.829 31.823 0.011 0.000 1.184 4 K N 5.180 125.601 120.400 0.034 0.000 2.541 4 K HA 0.627 4.947 4.320 -0.000 0.000 0.250 4 K C 0.200 176.841 176.600 0.067 0.000 0.950 4 K CA -0.364 55.957 56.287 0.057 0.000 0.805 4 K CB 2.706 35.242 32.500 0.060 0.000 1.166 4 K HN 0.773 nan 8.250 nan 0.000 0.430 5 I N -1.869 118.757 120.570 0.093 0.000 4.439 5 I HA 0.198 4.368 4.170 -0.000 0.000 0.331 5 I C 1.475 177.659 176.117 0.112 0.000 1.345 5 I CA -0.290 61.057 61.300 0.079 0.000 1.193 5 I CB 0.052 38.081 38.000 0.048 0.000 1.221 5 I HN 0.295 nan 8.210 nan 0.000 0.429 6 F N 3.599 123.580 119.950 0.052 0.000 2.091 6 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 6 F C 1.374 177.214 175.800 0.067 0.000 1.103 6 F CA 2.066 60.114 58.000 0.079 0.000 1.228 6 F CB -0.465 38.578 39.000 0.072 0.000 0.984 6 F HN 0.114 nan 8.300 nan 0.000 0.477 7 N N -0.361 118.347 118.700 0.013 0.000 2.375 7 N HA 0.059 4.799 4.740 -0.000 0.000 0.220 7 N C -0.564 174.901 175.510 -0.074 0.000 1.170 7 N CA 0.336 53.333 53.050 -0.088 0.000 0.833 7 N CB 0.001 38.540 38.487 0.086 0.000 1.069 7 N HN 0.280 nan 8.380 nan 0.000 0.479 8 T N -3.166 111.340 114.554 -0.079 0.000 2.928 8 T HA 0.172 4.522 4.350 -0.000 0.000 0.284 8 T C 1.196 175.859 174.700 -0.062 0.000 1.008 8 T CA -0.737 61.336 62.100 -0.044 0.000 1.057 8 T CB 1.822 70.679 68.868 -0.019 0.000 1.018 8 T HN -0.123 nan 8.240 nan 0.000 0.493 9 Q N 0.813 120.591 119.800 -0.035 0.000 2.096 9 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 9 Q C 1.778 177.770 176.000 -0.012 0.000 0.982 9 Q CA 1.854 57.640 55.803 -0.027 0.000 0.850 9 Q CB -0.442 28.288 28.738 -0.013 0.000 0.901 9 Q HN 0.754 nan 8.270 nan 0.000 0.422 10 D N -0.430 119.966 120.400 -0.007 0.000 2.106 10 D HA -0.140 4.500 4.640 -0.000 0.000 0.191 10 D C 2.016 178.347 176.300 0.052 0.000 0.997 10 D CA 1.306 55.312 54.000 0.010 0.000 0.834 10 D CB -0.040 40.752 40.800 -0.014 0.000 0.956 10 D HN 0.101 nan 8.370 nan 0.000 0.448 11 V N 1.484 121.416 119.914 0.029 0.000 2.379 11 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 11 V C 2.539 178.656 176.094 0.039 0.000 1.044 11 V CA 1.305 63.660 62.300 0.092 0.000 1.036 11 V CB -0.380 31.460 31.823 0.029 0.000 0.664 11 V HN 0.116 nan 8.190 nan 0.000 0.453 12 Q N -0.191 119.553 119.800 -0.093 0.000 2.124 12 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 12 Q C 2.010 178.010 176.000 0.000 0.000 0.977 12 Q CA 1.592 57.331 55.803 -0.106 0.000 0.850 12 Q CB -0.549 28.111 28.738 -0.129 0.000 0.901 12 Q HN 0.616 nan 8.270 nan 0.000 0.429 13 D N -0.099 120.322 120.400 0.035 0.000 2.144 13 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 13 D C 1.590 177.959 176.300 0.114 0.000 0.978 13 D CA 0.494 54.527 54.000 0.055 0.000 0.833 13 D CB -0.344 40.489 40.800 0.056 0.000 0.961 13 D HN 0.149 nan 8.370 nan 0.000 0.470 14 F N 1.108 121.057 119.950 -0.002 0.000 2.171 14 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 14 F C 1.874 177.689 175.800 0.024 0.000 1.090 14 F CA 0.644 58.661 58.000 0.028 0.000 1.293 14 F CB -0.144 38.895 39.000 0.064 0.000 1.013 14 F HN -0.123 nan 8.300 nan 0.000 0.486 15 L N 0.648 121.816 121.223 -0.091 0.000 2.083 15 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 15 L C 2.462 179.286 176.870 -0.076 0.000 1.083 15 L CA 1.570 56.285 54.840 -0.209 0.000 0.752 15 L CB -1.162 40.809 42.059 -0.147 0.000 0.899 15 L HN 0.155 nan 8.230 nan 0.000 0.433 16 R N -1.637 118.833 120.500 -0.050 0.000 2.073 16 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 16 R C 2.160 178.385 176.300 -0.125 0.000 1.120 16 R CA 1.052 57.069 56.100 -0.138 0.000 0.967 16 R CB -0.397 29.822 30.300 -0.136 0.000 0.862 16 R HN 0.192 nan 8.270 nan 0.000 0.436 17 V N 1.265 121.117 119.914 -0.104 0.000 2.261 17 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 17 V C 2.489 178.500 176.094 -0.139 0.000 1.047 17 V CA 2.053 64.303 62.300 -0.084 0.000 1.015 17 V CB -0.779 31.038 31.823 -0.009 0.000 0.642 17 V HN 0.395 nan 8.190 nan 0.000 0.446 18 A N -0.347 122.301 122.820 -0.286 0.000 1.978 18 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 18 A C 2.332 179.832 177.584 -0.140 0.000 1.170 18 A CA 2.199 54.074 52.037 -0.271 0.000 0.636 18 A CB -0.568 18.145 19.000 -0.479 0.000 0.810 18 A HN 0.532 nan 8.150 nan 0.000 0.448 19 S N -1.554 114.076 115.700 -0.116 0.000 2.562 19 S HA 0.322 4.792 4.470 -0.000 0.000 0.221 19 S C 1.466 176.031 174.600 -0.059 0.000 0.975 19 S CA 0.775 58.942 58.200 -0.055 0.000 0.918 19 S CB -0.098 63.107 63.200 0.008 0.000 0.772 19 S HN 1.620 nan 8.310 nan 0.000 0.531 20 G N 1.290 110.049 108.800 -0.069 0.000 2.153 20 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 20 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 20 G C 0.643 175.505 174.900 -0.064 0.000 0.994 20 G CA 0.377 45.445 45.100 -0.053 0.000 0.698 20 G HN 0.407 nan 8.290 nan 0.000 0.521 21 L N -0.076 121.088 121.223 -0.099 0.000 2.081 21 L HA 0.021 4.361 4.340 -0.000 0.000 0.212 21 L C 2.389 179.208 176.870 -0.085 0.000 1.080 21 L CA 2.568 57.336 54.840 -0.119 0.000 0.754 21 L CB -0.420 41.513 42.059 -0.210 0.000 0.893 21 L HN 0.339 nan 8.230 nan 0.000 0.433 22 E N -1.348 118.810 120.200 -0.070 0.000 2.465 22 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 22 E C 0.304 176.884 176.600 -0.033 0.000 1.053 22 E CA -0.044 56.328 56.400 -0.048 0.000 0.869 22 E CB 0.033 29.709 29.700 -0.041 0.000 0.977 22 E HN 0.309 nan 8.360 nan 0.000 0.483 23 Q N 0.204 119.985 119.800 -0.033 0.000 2.293 23 Q HA 0.064 4.404 4.340 -0.000 0.000 0.251 23 Q C 0.776 176.764 176.000 -0.020 0.000 0.930 23 Q CA 0.169 55.959 55.803 -0.022 0.000 0.893 23 Q CB 1.390 30.116 28.738 -0.020 0.000 1.215 23 Q HN 0.248 nan 8.270 nan 0.000 0.425 24 E N 1.530 121.721 120.200 -0.014 0.000 2.112 24 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 24 E C 0.638 177.231 176.600 -0.011 0.000 0.979 24 E CA 0.591 56.983 56.400 -0.013 0.000 0.814 24 E CB 0.171 29.865 29.700 -0.009 0.000 0.762 24 E HN 0.724 nan 8.360 nan 0.000 0.460 25 G N -0.614 108.181 108.800 -0.009 0.000 2.588 25 G HA2 0.476 4.436 3.960 -0.000 0.000 0.281 25 G HA3 0.476 4.436 3.960 -0.000 0.000 0.281 25 G C 0.167 175.062 174.900 -0.009 0.000 1.236 25 G CA -0.058 45.038 45.100 -0.007 0.000 0.969 25 G HN 0.516 nan 8.290 nan 0.000 0.504 26 G N -1.109 107.687 108.800 -0.007 0.000 2.631 26 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.504 26 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.504 26 G C -0.422 174.473 174.900 -0.007 0.000 1.306 26 G CA -0.019 45.077 45.100 -0.007 0.000 0.897 26 G HN 1.069 nan 8.290 nan 0.000 0.520 27 N N 1.229 119.925 118.700 -0.006 0.000 2.476 27 N HA 0.547 5.287 4.740 -0.000 0.000 0.257 27 N C -0.510 174.996 175.510 -0.007 0.000 0.970 27 N CA -1.854 51.193 53.050 -0.006 0.000 0.938 27 N CB 1.908 40.393 38.487 -0.003 0.000 1.144 27 N HN 0.289 nan 8.380 nan 0.000 0.500 28 P HA -0.203 nan 4.420 nan 0.000 0.217 28 P C 1.101 178.398 177.300 -0.006 0.000 1.148 28 P CA 1.018 64.111 63.100 -0.012 0.000 0.828 28 P CB 0.351 32.043 31.700 -0.013 0.000 0.783 29 R N 0.676 121.174 120.500 -0.002 0.000 2.075 29 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 29 R C 2.184 178.488 176.300 0.007 0.000 1.126 29 R CA 1.365 57.466 56.100 0.003 0.000 0.963 29 R CB -1.590 28.711 30.300 0.002 0.000 0.858 29 R HN -0.016 nan 8.270 nan 0.000 0.435 30 V N 1.322 121.238 119.914 0.004 0.000 2.343 30 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 30 V C 2.128 178.228 176.094 0.009 0.000 1.051 30 V CA 2.142 64.445 62.300 0.006 0.000 1.036 30 V CB -0.434 31.391 31.823 0.003 0.000 0.654 30 V HN 0.354 nan 8.190 nan 0.000 0.451 31 K N -0.123 120.279 120.400 0.003 0.000 2.063 31 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 31 K C 2.287 178.903 176.600 0.026 0.000 1.048 31 K CA 1.954 58.242 56.287 0.002 0.000 0.928 31 K CB -0.262 32.226 32.500 -0.021 0.000 0.713 31 K HN 0.547 nan 8.250 nan 0.000 0.442 32 Q N 1.175 120.989 119.800 0.023 0.000 2.050 32 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 32 Q C 2.063 178.102 176.000 0.065 0.000 0.980 32 Q CA 1.470 57.301 55.803 0.047 0.000 0.840 32 Q CB -0.046 28.708 28.738 0.027 0.000 0.898 32 Q HN 0.325 nan 8.270 nan 0.000 0.424 33 I N 0.536 121.130 120.570 0.040 0.000 2.202 33 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 33 I C 2.241 178.376 176.117 0.029 0.000 1.091 33 I CA 0.539 61.859 61.300 0.032 0.000 1.368 33 I CB -0.266 37.747 38.000 0.022 0.000 1.058 33 I HN 0.307 nan 8.210 nan 0.000 0.410 34 I N 0.536 121.124 120.570 0.030 0.000 2.208 34 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 34 I C 2.638 178.767 176.117 0.021 0.000 1.097 34 I CA 1.896 63.208 61.300 0.020 0.000 1.363 34 I CB -1.539 36.470 38.000 0.016 0.000 1.051 34 I HN 0.345 nan 8.210 nan 0.000 0.413 35 H N 1.191 120.228 119.070 -0.055 0.000 2.352 35 H HA -0.215 4.341 4.556 -0.000 0.000 0.299 35 H C 2.317 177.612 175.328 -0.056 0.000 1.097 35 H CA 2.325 58.327 56.048 -0.076 0.000 1.311 35 H CB -0.047 29.677 29.762 -0.063 0.000 1.377 35 H HN 0.062 nan 8.280 nan 0.000 0.504 36 R N 0.223 120.675 120.500 -0.080 0.000 2.066 36 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 36 R C 2.307 178.549 176.300 -0.097 0.000 1.131 36 R CA 1.741 57.774 56.100 -0.112 0.000 0.955 36 R CB -0.951 29.340 30.300 -0.015 0.000 0.851 36 R HN 0.298 nan 8.270 nan 0.000 0.432 37 V N 1.023 120.907 119.914 -0.050 0.000 2.295 37 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 37 V C 2.415 178.486 176.094 -0.039 0.000 1.049 37 V CA 1.943 64.229 62.300 -0.024 0.000 1.024 37 V CB -0.500 31.325 31.823 0.002 0.000 0.648 37 V HN 0.292 nan 8.190 nan 0.000 0.447 38 L N -0.345 120.825 121.223 -0.088 0.000 2.017 38 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 38 L C 2.671 179.410 176.870 -0.218 0.000 1.073 38 L CA 1.743 56.497 54.840 -0.143 0.000 0.745 38 L CB -0.718 41.177 42.059 -0.273 0.000 0.894 38 L HN 0.318 nan 8.230 nan 0.000 0.432 39 S N -0.175 115.372 115.700 -0.255 0.000 2.359 39 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 39 S C 1.551 176.146 174.600 -0.008 0.000 1.035 39 S CA 1.627 59.774 58.200 -0.089 0.000 1.018 39 S CB -0.340 62.766 63.200 -0.157 0.000 0.876 39 S HN 0.443 nan 8.310 nan 0.000 0.448 40 D N 1.315 121.678 120.400 -0.061 0.000 2.117 40 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 40 D C 1.893 178.162 176.300 -0.052 0.000 0.987 40 D CA 0.808 54.762 54.000 -0.076 0.000 0.829 40 D CB -0.359 40.415 40.800 -0.044 0.000 0.961 40 D HN 0.313 nan 8.370 nan 0.000 0.460 41 L N -0.475 120.770 121.223 0.036 0.000 2.072 41 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 41 L C 2.382 179.348 176.870 0.160 0.000 1.079 41 L CA 0.713 55.611 54.840 0.097 0.000 0.752 41 L CB -0.376 41.773 42.059 0.152 0.000 0.906 41 L HN 0.025 nan 8.230 nan 0.000 0.436 42 Y N 0.561 120.855 120.300 -0.011 0.000 2.165 42 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 42 Y C 2.697 178.527 175.900 -0.116 0.000 1.155 42 Y CA 1.373 59.500 58.100 0.045 0.000 1.164 42 Y CB -0.499 38.125 38.460 0.274 0.000 0.978 42 Y HN 0.117 nan 8.280 nan 0.000 0.513 43 K N -0.047 120.166 120.400 -0.312 0.000 2.057 43 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 43 K C 2.271 178.682 176.600 -0.315 0.000 1.050 43 K CA 1.130 56.953 56.287 -0.773 0.000 0.935 43 K CB -0.253 31.526 32.500 -1.202 0.000 0.715 43 K HN 0.204 nan 8.250 nan 0.000 0.439 44 A N 1.295 124.005 122.820 -0.183 0.000 1.933 44 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 44 A C 2.051 179.595 177.584 -0.067 0.000 1.175 44 A CA 1.337 53.312 52.037 -0.103 0.000 0.628 44 A CB -0.544 18.421 19.000 -0.058 0.000 0.814 44 A HN 0.361 nan 8.150 nan 0.000 0.444 45 I N -0.748 119.792 120.570 -0.051 0.000 2.286 45 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 45 I C 2.575 178.664 176.117 -0.047 0.000 1.115 45 I CA 1.880 63.152 61.300 -0.047 0.000 1.392 45 I CB -0.227 37.721 38.000 -0.086 0.000 1.065 45 I HN 0.562 nan 8.210 nan 0.000 0.418 46 E N 0.976 121.147 120.200 -0.049 0.000 2.028 46 E HA -0.229 4.121 4.350 -0.000 0.000 0.190 46 E C 1.697 178.276 176.600 -0.035 0.000 0.984 46 E CA 1.362 57.746 56.400 -0.026 0.000 0.800 46 E CB 0.116 29.823 29.700 0.011 0.000 0.758 46 E HN 0.335 nan 8.360 nan 0.000 0.448 47 D N 0.514 120.875 120.400 -0.065 0.000 2.123 47 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 47 D C 1.747 178.025 176.300 -0.038 0.000 0.992 47 D CA 1.032 54.999 54.000 -0.055 0.000 0.833 47 D CB -0.036 40.717 40.800 -0.079 0.000 0.954 47 D HN 0.261 nan 8.370 nan 0.000 0.455 48 L N 0.007 121.208 121.223 -0.037 0.000 2.592 48 L HA 0.122 4.462 4.340 -0.000 0.000 0.227 48 L C 0.419 177.278 176.870 -0.017 0.000 1.127 48 L CA -0.100 54.725 54.840 -0.026 0.000 0.884 48 L CB -0.413 41.631 42.059 -0.026 0.000 1.065 48 L HN 0.098 nan 8.230 nan 0.000 0.457 49 N N 1.634 120.323 118.700 -0.018 0.000 2.714 49 N HA -0.212 4.528 4.740 -0.000 0.000 0.253 49 N C -0.117 175.388 175.510 -0.008 0.000 1.024 49 N CA -0.228 52.816 53.050 -0.011 0.000 0.726 49 N CB -0.519 37.965 38.487 -0.005 0.000 0.908 49 N HN 0.309 nan 8.380 nan 0.000 0.542 50 I N 1.723 122.286 120.570 -0.011 0.000 2.533 50 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 50 I C 1.549 177.668 176.117 0.004 0.000 1.109 50 I CA -0.040 61.260 61.300 0.001 0.000 1.412 50 I CB 0.798 38.803 38.000 0.008 0.000 1.396 50 I HN 0.218 nan 8.210 nan 0.000 0.543 51 T N 1.426 115.995 114.554 0.023 0.000 2.816 51 T HA 0.161 4.511 4.350 -0.000 0.000 0.282 51 T C 1.160 175.900 174.700 0.066 0.000 0.993 51 T CA -0.734 61.388 62.100 0.037 0.000 0.994 51 T CB 1.398 70.295 68.868 0.048 0.000 1.025 51 T HN 0.529 nan 8.240 nan 0.000 0.529 52 S N 0.649 116.407 115.700 0.096 0.000 2.382 52 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 52 S C 1.631 176.413 174.600 0.303 0.000 1.027 52 S CA 1.309 59.623 58.200 0.190 0.000 0.991 52 S CB -0.614 62.755 63.200 0.281 0.000 0.823 52 S HN 0.792 nan 8.310 nan 0.000 0.469 53 D N 1.343 121.880 120.400 0.228 0.000 2.123 53 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 53 D C 2.006 178.405 176.300 0.165 0.000 0.992 53 D CA 1.075 55.203 54.000 0.213 0.000 0.833 53 D CB -0.304 40.574 40.800 0.130 0.000 0.954 53 D HN 0.506 nan 8.370 nan 0.000 0.455 54 E N -0.633 119.631 120.200 0.107 0.000 2.047 54 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 54 E C 1.982 178.598 176.600 0.027 0.000 0.987 54 E CA 0.576 57.011 56.400 0.058 0.000 0.799 54 E CB -0.227 29.495 29.700 0.038 0.000 0.752 54 E HN 0.321 nan 8.360 nan 0.000 0.449 55 Y N 0.234 120.469 120.300 -0.108 0.000 2.081 55 Y HA -0.289 4.261 4.550 -0.000 0.000 0.280 55 Y C 1.683 177.408 175.900 -0.292 0.000 1.163 55 Y CA 1.877 59.815 58.100 -0.270 0.000 1.135 55 Y CB -0.574 37.601 38.460 -0.474 0.000 0.970 55 Y HN 0.106 nan 8.280 nan 0.000 0.498 56 W N -0.365 120.927 121.300 -0.013 0.000 2.465 56 W HA -0.071 4.589 4.660 0.000 0.000 0.268 56 W C 2.563 179.031 176.519 -0.085 0.000 1.242 56 W CA 1.074 58.375 57.345 -0.074 0.000 1.248 56 W CB -0.446 29.049 29.460 0.058 0.000 1.118 56 W HN 0.171 nan 8.180 nan 0.000 0.587 57 A N 0.337 123.219 122.820 0.104 0.000 1.968 57 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 57 A C 2.237 179.836 177.584 0.025 0.000 1.169 57 A CA 1.679 53.762 52.037 0.076 0.000 0.638 57 A CB -1.305 17.728 19.000 0.056 0.000 0.812 57 A HN 0.296 nan 8.150 nan 0.000 0.446 58 G N -0.519 108.223 108.800 -0.098 0.000 2.402 58 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 58 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 58 G C 1.480 176.324 174.900 -0.093 0.000 1.162 58 G CA 1.163 46.193 45.100 -0.117 0.000 0.777 58 G HN 0.283 nan 8.290 nan 0.000 0.539 59 V N 1.568 121.337 119.914 -0.242 0.000 2.343 59 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 59 V C 3.314 179.435 176.094 0.045 0.000 1.051 59 V CA 1.959 64.184 62.300 -0.124 0.000 1.036 59 V CB -0.757 30.997 31.823 -0.114 0.000 0.654 59 V HN 0.465 nan 8.190 nan 0.000 0.451 60 A N -0.893 121.984 122.820 0.094 0.000 1.902 60 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 60 A C 2.161 179.794 177.584 0.082 0.000 1.181 60 A CA 2.057 54.153 52.037 0.098 0.000 0.623 60 A CB -0.775 18.291 19.000 0.111 0.000 0.818 60 A HN 0.644 nan 8.150 nan 0.000 0.443 61 Y N -0.049 120.250 120.300 -0.002 0.000 2.181 61 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 61 Y C 1.921 177.820 175.900 -0.000 0.000 1.146 61 Y CA 1.587 59.686 58.100 -0.001 0.000 1.164 61 Y CB -0.237 38.218 38.460 -0.009 0.000 0.982 61 Y HN 0.199 nan 8.280 nan 0.000 0.515 62 L N 0.925 122.164 121.223 0.026 0.000 2.042 62 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 62 L C 2.135 178.950 176.870 -0.092 0.000 1.076 62 L CA 1.596 56.411 54.840 -0.041 0.000 0.749 62 L CB -1.443 40.629 42.059 0.022 0.000 0.893 62 L HN 0.311 nan 8.230 nan 0.000 0.432 63 N N -0.170 118.501 118.700 -0.049 0.000 2.084 63 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 63 N C 1.787 177.246 175.510 -0.086 0.000 1.030 63 N CA 1.519 54.544 53.050 -0.041 0.000 0.849 63 N CB -0.194 38.291 38.487 -0.004 0.000 1.012 63 N HN 0.643 nan 8.380 nan 0.000 0.423 64 Q N 0.048 119.768 119.800 -0.134 0.000 2.230 64 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 64 Q C 2.024 177.895 176.000 -0.215 0.000 0.963 64 Q CA 0.669 56.382 55.803 -0.150 0.000 0.866 64 Q CB -0.349 28.310 28.738 -0.131 0.000 0.931 64 Q HN 0.204 nan 8.270 nan 0.000 0.452 65 L N 1.578 122.591 121.223 -0.349 0.000 1.994 65 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 65 L C 2.276 179.063 176.870 -0.139 0.000 1.071 65 L CA 2.530 57.180 54.840 -0.316 0.000 0.745 65 L CB -0.973 40.867 42.059 -0.365 0.000 0.892 65 L HN 0.308 nan 8.230 nan 0.000 0.431 66 G N -1.430 107.308 108.800 -0.105 0.000 2.403 66 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 66 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 66 G C 1.603 176.479 174.900 -0.039 0.000 1.154 66 G CA 0.628 45.696 45.100 -0.052 0.000 0.784 66 G HN 0.637 nan 8.290 nan 0.000 0.538 67 A N 1.197 123.988 122.820 -0.048 0.000 1.978 67 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 67 A C 1.979 179.548 177.584 -0.026 0.000 1.170 67 A CA 1.851 53.869 52.037 -0.032 0.000 0.636 67 A CB -0.376 18.603 19.000 -0.035 0.000 0.810 67 A HN 0.408 nan 8.150 nan 0.000 0.448 68 N N -0.212 118.467 118.700 -0.036 0.000 2.322 68 N HA 0.090 4.830 4.740 -0.000 0.000 0.194 68 N C -0.379 175.133 175.510 0.003 0.000 1.126 68 N CA 0.137 53.177 53.050 -0.017 0.000 0.845 68 N CB 0.304 38.776 38.487 -0.025 0.000 0.976 68 N HN 0.231 nan 8.380 nan 0.000 0.475 69 Q N -0.177 119.623 119.800 -0.000 0.000 2.453 69 Q HA -0.244 4.096 4.340 -0.000 0.000 0.294 69 Q C -0.391 175.625 176.000 0.026 0.000 1.295 69 Q CA 0.766 56.580 55.803 0.018 0.000 0.853 69 Q CB -1.939 26.823 28.738 0.041 0.000 1.193 69 Q HN 0.639 nan 8.270 nan 0.000 0.461 70 E N -1.381 118.825 120.200 0.010 0.000 2.501 70 E HA 0.219 4.569 4.350 -0.000 0.000 0.201 70 E C 1.537 178.161 176.600 0.039 0.000 1.016 70 E CA 0.468 56.886 56.400 0.031 0.000 0.920 70 E CB 0.322 30.041 29.700 0.032 0.000 1.023 70 E HN 0.451 nan 8.360 nan 0.000 0.474 71 A N 0.884 123.715 122.820 0.019 0.000 1.940 71 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 71 A C 2.247 179.853 177.584 0.037 0.000 1.176 71 A CA 1.705 53.756 52.037 0.023 0.000 0.631 71 A CB -0.784 18.215 19.000 -0.002 0.000 0.814 71 A HN 0.343 nan 8.150 nan 0.000 0.446 72 G N -1.404 107.414 108.800 0.029 0.000 2.679 72 G HA2 0.127 4.087 3.960 -0.000 0.000 0.212 72 G HA3 0.127 4.087 3.960 -0.000 0.000 0.212 72 G C 1.250 176.178 174.900 0.047 0.000 1.137 72 G CA 0.971 46.087 45.100 0.027 0.000 0.787 72 G HN 0.423 nan 8.290 nan 0.000 0.534 73 L N -0.348 120.926 121.223 0.085 0.000 2.316 73 L HA 0.436 4.776 4.340 -0.000 0.000 0.207 73 L C 2.297 179.314 176.870 0.244 0.000 1.070 73 L CA 0.665 55.601 54.840 0.159 0.000 0.820 73 L CB -0.243 41.916 42.059 0.166 0.000 0.992 73 L HN 0.114 nan 8.230 nan 0.000 0.466 74 L N -1.373 119.972 121.223 0.203 0.000 2.109 74 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 74 L C 2.503 179.521 176.870 0.247 0.000 1.086 74 L CA 1.506 56.494 54.840 0.246 0.000 0.760 74 L CB -0.215 41.976 42.059 0.220 0.000 0.910 74 L HN 0.439 nan 8.230 nan 0.000 0.437 75 S N 0.329 116.142 115.700 0.188 0.000 2.369 75 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 75 S C -0.267 174.500 174.600 0.278 0.000 1.043 75 S CA 2.131 60.465 58.200 0.223 0.000 1.074 75 S CB -1.075 62.184 63.200 0.099 0.000 0.962 75 S HN 0.359 nan 8.310 nan 0.000 0.433 76 P HA 0.032 nan 4.420 nan 0.000 0.219 76 P C 1.639 178.923 177.300 -0.026 0.000 1.150 76 P CA 1.559 64.683 63.100 0.040 0.000 0.814 76 P CB -0.741 30.895 31.700 -0.106 0.000 0.787 77 G N 0.499 109.311 108.800 0.021 0.000 2.448 77 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 77 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 77 G C 1.486 176.531 174.900 0.242 0.000 1.127 77 G CA 0.251 45.431 45.100 0.132 0.000 0.766 77 G HN 0.258 nan 8.290 nan 0.000 0.552 78 L N 0.305 121.676 121.223 0.247 0.000 2.629 78 L HA 0.279 4.619 4.340 -0.000 0.000 0.230 78 L C 2.008 178.870 176.870 -0.013 0.000 1.151 78 L CA 0.353 55.297 54.840 0.173 0.000 0.924 78 L CB 0.057 42.279 42.059 0.273 0.000 1.137 78 L HN 0.363 nan 8.230 nan 0.000 0.457 79 G N -0.292 108.573 108.800 0.109 0.000 2.205 79 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.261 79 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.261 79 G C 0.682 175.590 174.900 0.014 0.000 0.980 79 G CA 0.471 45.584 45.100 0.022 0.000 0.632 79 G HN 0.282 nan 8.290 nan 0.000 0.533 80 F N 1.531 121.550 119.950 0.115 0.000 2.091 80 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 80 F C 2.530 178.427 175.800 0.162 0.000 1.103 80 F CA 2.134 60.225 58.000 0.151 0.000 1.228 80 F CB -0.481 38.587 39.000 0.114 0.000 0.984 80 F HN 0.195 nan 8.300 nan 0.000 0.477 81 D N -1.481 119.104 120.400 0.308 0.000 2.104 81 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 81 D C 2.030 178.441 176.300 0.186 0.000 0.994 81 D CA 1.884 56.006 54.000 0.203 0.000 0.830 81 D CB -0.610 40.275 40.800 0.141 0.000 0.959 81 D HN 0.322 nan 8.370 nan 0.000 0.452 82 H N -1.023 118.114 119.070 0.112 0.000 2.357 82 H HA -0.156 4.400 4.556 -0.000 0.000 0.301 82 H C 1.895 177.289 175.328 0.109 0.000 1.082 82 H CA 1.360 57.462 56.048 0.089 0.000 1.342 82 H CB -0.470 29.345 29.762 0.088 0.000 1.389 82 H HN 0.188 nan 8.280 nan 0.000 0.511 83 Y N 0.753 120.974 120.300 -0.132 0.000 2.165 83 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 83 Y C 2.173 178.004 175.900 -0.114 0.000 1.155 83 Y CA 1.743 59.736 58.100 -0.178 0.000 1.164 83 Y CB -0.602 37.787 38.460 -0.119 0.000 0.978 83 Y HN 0.260 nan 8.280 nan 0.000 0.513 84 L N -0.282 120.889 121.223 -0.086 0.000 2.083 84 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 84 L C 2.066 178.844 176.870 -0.153 0.000 1.083 84 L CA 1.518 56.267 54.840 -0.150 0.000 0.752 84 L CB -0.592 41.471 42.059 0.006 0.000 0.899 84 L HN 0.159 nan 8.230 nan 0.000 0.433 85 D N -0.191 120.141 120.400 -0.113 0.000 2.144 85 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 85 D C 2.343 178.546 176.300 -0.162 0.000 0.978 85 D CA 1.227 55.171 54.000 -0.094 0.000 0.833 85 D CB -0.062 40.722 40.800 -0.027 0.000 0.961 85 D HN 0.298 nan 8.370 nan 0.000 0.470 86 M N 0.030 119.462 119.600 -0.280 0.000 2.117 86 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 86 M C 2.237 178.416 176.300 -0.202 0.000 1.065 86 M CA 1.308 56.463 55.300 -0.242 0.000 1.114 86 M CB -0.112 32.332 32.600 -0.261 0.000 1.361 86 M HN -0.098 nan 8.290 nan 0.000 0.408 87 R N -0.090 120.238 120.500 -0.287 0.000 2.081 87 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 87 R C 2.187 178.404 176.300 -0.139 0.000 1.131 87 R CA 1.424 57.378 56.100 -0.243 0.000 0.960 87 R CB -0.272 29.826 30.300 -0.336 0.000 0.856 87 R HN 0.403 nan 8.270 nan 0.000 0.436 88 M N 0.311 119.842 119.600 -0.115 0.000 2.132 88 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 88 M C 1.369 177.640 176.300 -0.048 0.000 1.065 88 M CA 1.407 56.669 55.300 -0.064 0.000 1.122 88 M CB -0.213 32.362 32.600 -0.041 0.000 1.365 88 M HN 0.035 nan 8.290 nan 0.000 0.411 89 D N 0.685 121.054 120.400 -0.052 0.000 2.123 89 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 89 D C 1.982 178.263 176.300 -0.033 0.000 0.992 89 D CA 1.693 55.674 54.000 -0.032 0.000 0.833 89 D CB -0.197 40.585 40.800 -0.029 0.000 0.954 89 D HN 0.327 nan 8.370 nan 0.000 0.455 90 A N 0.819 123.609 122.820 -0.050 0.000 1.902 90 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 90 A C 2.129 179.693 177.584 -0.034 0.000 1.181 90 A CA 1.929 53.941 52.037 -0.041 0.000 0.623 90 A CB -0.636 18.331 19.000 -0.055 0.000 0.818 90 A HN 0.315 nan 8.150 nan 0.000 0.443 91 E N -0.351 119.825 120.200 -0.040 0.000 2.110 91 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 91 E C 1.242 177.830 176.600 -0.021 0.000 0.988 91 E CA 1.381 57.762 56.400 -0.031 0.000 0.804 91 E CB -0.145 29.533 29.700 -0.036 0.000 0.745 91 E HN 0.516 nan 8.360 nan 0.000 0.458 92 D N 0.299 120.688 120.400 -0.018 0.000 2.117 92 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 92 D C 1.847 178.142 176.300 -0.008 0.000 0.987 92 D CA 1.407 55.401 54.000 -0.010 0.000 0.829 92 D CB -0.380 40.418 40.800 -0.004 0.000 0.961 92 D HN 0.318 nan 8.370 nan 0.000 0.460 93 A N 0.980 123.794 122.820 -0.009 0.000 1.940 93 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 93 A C 2.299 179.878 177.584 -0.008 0.000 1.176 93 A CA 2.249 54.282 52.037 -0.007 0.000 0.631 93 A CB -0.725 18.271 19.000 -0.007 0.000 0.814 93 A HN 0.237 nan 8.150 nan 0.000 0.446 94 A N -0.482 122.331 122.820 -0.011 0.000 1.972 94 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 94 A C 1.939 179.517 177.584 -0.009 0.000 1.169 94 A CA 1.389 53.420 52.037 -0.010 0.000 0.635 94 A CB -0.480 18.512 19.000 -0.013 0.000 0.810 94 A HN 0.475 nan 8.150 nan 0.000 0.446 95 L N -1.173 120.045 121.223 -0.009 0.000 2.591 95 L HA 0.197 4.537 4.340 -0.000 0.000 0.228 95 L C 1.594 178.460 176.870 -0.006 0.000 1.133 95 L CA 0.465 55.300 54.840 -0.008 0.000 0.880 95 L CB -0.220 41.834 42.059 -0.009 0.000 1.033 95 L HN 0.574 nan 8.230 nan 0.000 0.450 96 G N 0.964 109.761 108.800 -0.005 0.000 2.143 96 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 96 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 96 G C 0.200 175.099 174.900 -0.001 0.000 0.991 96 G CA -0.200 44.898 45.100 -0.003 0.000 0.689 96 G HN 0.315 nan 8.290 nan 0.000 0.522 97 I N 0.859 121.429 120.570 -0.001 0.000 2.352 97 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 97 I C 0.450 176.570 176.117 0.006 0.000 1.036 97 I CA -0.620 60.682 61.300 0.003 0.000 1.336 97 I CB 1.321 39.323 38.000 0.004 0.000 1.407 97 I HN 0.143 nan 8.210 nan 0.000 0.497 98 E N 7.058 127.263 120.200 0.008 0.000 2.130 98 E HA 0.148 4.498 4.350 -0.000 0.000 0.284 98 E C -0.707 175.902 176.600 0.014 0.000 1.018 98 E CA -0.330 56.075 56.400 0.008 0.000 0.817 98 E CB 0.497 30.200 29.700 0.004 0.000 1.078 98 E HN 0.336 nan 8.360 nan 0.000 0.396 99 N N 4.647 123.357 118.700 0.017 0.000 2.602 99 N HA 0.117 4.857 4.740 -0.000 0.000 0.238 99 N C 0.313 175.835 175.510 0.020 0.000 1.084 99 N CA 0.284 53.348 53.050 0.024 0.000 0.952 99 N CB 1.422 39.926 38.487 0.029 0.000 1.244 99 N HN 0.625 nan 8.380 nan 0.000 0.512 100 A N 2.091 124.918 122.820 0.013 0.000 1.873 100 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 100 A C 1.042 178.627 177.584 0.002 0.000 1.193 100 A CA 1.344 53.379 52.037 -0.004 0.000 0.629 100 A CB -0.230 18.757 19.000 -0.021 0.000 0.826 100 A HN 0.439 nan 8.150 nan 0.000 0.447 101 T N 2.446 117.005 114.554 0.009 0.000 2.743 101 T HA 0.478 4.828 4.350 -0.000 0.000 0.292 101 T C -2.639 172.094 174.700 0.056 0.000 0.972 101 T CA -1.073 61.041 62.100 0.023 0.000 0.967 101 T CB 1.517 70.377 68.868 -0.013 0.000 0.926 101 T HN 0.269 nan 8.240 nan 0.000 0.459 102 P HA 0.156 nan 4.420 nan 0.000 0.271 102 P C -0.175 177.176 177.300 0.085 0.000 1.216 102 P CA -0.583 62.561 63.100 0.074 0.000 0.776 102 P CB 0.872 32.617 31.700 0.076 0.000 0.881 103 R N 0.872 121.419 120.500 0.079 0.000 2.560 103 R HA 0.711 5.051 4.340 -0.000 0.000 0.270 103 R C 0.068 176.423 176.300 0.092 0.000 1.074 103 R CA -0.542 55.612 56.100 0.090 0.000 1.140 103 R CB 0.436 30.785 30.300 0.081 0.000 1.073 103 R HN 0.431 nan 8.270 nan 0.000 0.527 104 T N 0.553 115.165 114.554 0.097 0.000 2.731 104 T HA 0.356 4.706 4.350 -0.000 0.000 0.300 104 T C -0.530 174.230 174.700 0.100 0.000 1.283 104 T CA -0.996 61.161 62.100 0.094 0.000 1.005 104 T CB 0.788 69.687 68.868 0.051 0.000 1.420 104 T HN 0.671 nan 8.240 nan 0.000 0.503 105 I N 0.815 121.438 120.570 0.089 0.000 2.813 105 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 105 I C 1.343 177.537 176.117 0.128 0.000 1.196 105 I CA 0.018 61.376 61.300 0.098 0.000 1.421 105 I CB 0.650 38.691 38.000 0.067 0.000 1.365 105 I HN 0.911 nan 8.210 nan 0.000 0.591 106 E N 4.448 124.744 120.200 0.159 0.000 2.112 106 E HA 0.178 4.528 4.350 -0.000 0.000 0.190 106 E C 0.989 177.689 176.600 0.166 0.000 0.979 106 E CA 0.820 57.342 56.400 0.203 0.000 0.814 106 E CB -0.048 29.793 29.700 0.235 0.000 0.762 106 E HN 1.125 nan 8.360 nan 0.000 0.460 107 G N 0.781 109.637 108.800 0.093 0.000 2.781 107 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.683 107 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.683 107 G C -2.157 172.719 174.900 -0.040 0.000 1.390 107 G CA -0.173 44.932 45.100 0.008 0.000 0.850 107 G HN 0.224 nan 8.290 nan 0.000 0.557 108 P HA 0.237 nan 4.420 nan 0.000 0.266 108 P C 1.021 178.123 177.300 -0.330 0.000 1.381 108 P CA 0.212 63.215 63.100 -0.162 0.000 0.940 108 P CB 0.022 31.634 31.700 -0.146 0.000 1.435 109 L N -1.177 119.791 121.223 -0.426 0.000 2.910 109 L HA 0.298 4.638 4.340 -0.000 0.000 0.252 109 L C 0.633 177.282 176.870 -0.369 0.000 1.195 109 L CA -0.842 53.595 54.840 -0.673 0.000 1.003 109 L CB -0.442 40.973 42.059 -1.073 0.000 1.328 109 L HN -0.074 nan 8.230 nan 0.000 0.540 110 Y N 1.211 121.213 120.300 -0.496 0.000 2.397 110 Y HA 0.378 4.928 4.550 -0.000 0.000 0.335 110 Y C -0.303 175.321 175.900 -0.460 0.000 1.213 110 Y CA -0.238 57.284 58.100 -0.963 0.000 1.391 110 Y CB 0.889 38.796 38.460 -0.923 0.000 1.293 110 Y HN -0.224 nan 8.280 nan 0.000 0.557 111 V N 5.864 124.928 119.914 -1.416 0.000 2.577 111 V HA 0.652 4.772 4.120 -0.000 0.000 0.303 111 V C -0.311 175.121 176.094 -1.102 0.000 1.042 111 V CA -0.857 60.881 62.300 -0.936 0.000 0.872 111 V CB 1.161 32.508 31.823 -0.793 0.000 0.998 111 V HN 1.042 nan 8.190 nan 0.000 0.423 112 A N 3.009 125.479 122.820 -0.583 0.000 2.340 112 A HA 0.741 5.061 4.320 -0.000 0.000 0.268 112 A C 1.209 178.783 177.584 -0.016 0.000 1.100 112 A CA 0.509 52.418 52.037 -0.214 0.000 0.803 112 A CB 0.571 19.596 19.000 0.042 0.000 1.043 112 A HN 2.204 nan 8.150 nan 0.000 0.488 113 G N -0.519 108.243 108.800 -0.063 0.000 2.175 113 G HA2 0.253 4.213 3.960 -0.000 0.000 0.182 113 G HA3 0.253 4.213 3.960 -0.000 0.000 0.182 113 G C 0.505 174.898 174.900 -0.845 0.000 1.003 113 G CA 0.162 45.130 45.100 -0.219 0.000 0.666 113 G HN 2.010 nan 8.290 nan 0.000 0.506 114 A N 0.521 122.908 122.820 -0.721 0.000 2.466 114 A HA 0.644 4.964 4.320 -0.000 0.000 0.238 114 A C -1.277 176.009 177.584 -0.496 0.000 1.074 114 A CA -0.354 51.173 52.037 -0.849 0.000 0.774 114 A CB -0.127 18.773 19.000 -0.167 0.000 1.015 114 A HN 0.193 nan 8.150 nan 0.000 0.498 115 P HA 0.162 nan 4.420 nan 0.000 0.266 115 P C -0.415 176.820 177.300 -0.109 0.000 1.195 115 P CA 0.225 63.204 63.100 -0.202 0.000 0.768 115 P CB 0.501 32.128 31.700 -0.121 0.000 0.838 116 E N 1.483 121.639 120.200 -0.073 0.000 2.238 116 E HA 0.585 4.935 4.350 -0.000 0.000 0.267 116 E C -1.095 175.501 176.600 -0.006 0.000 0.887 116 E CA -0.685 55.698 56.400 -0.028 0.000 0.769 116 E CB 1.132 30.817 29.700 -0.025 0.000 1.187 116 E HN 0.483 nan 8.360 nan 0.000 0.416 117 S N 1.394 117.103 115.700 0.016 0.000 2.625 117 S HA 0.526 4.996 4.470 -0.000 0.000 0.271 117 S C -1.155 173.477 174.600 0.054 0.000 1.161 117 S CA -0.880 57.340 58.200 0.033 0.000 0.820 117 S CB 1.359 64.581 63.200 0.037 0.000 1.137 117 S HN 0.270 nan 8.310 nan 0.000 0.470 118 V N 1.827 121.781 119.914 0.067 0.000 2.427 118 V HA 0.661 4.781 4.120 -0.000 0.000 0.286 118 V C 1.647 177.808 176.094 0.110 0.000 1.034 118 V CA 0.587 62.933 62.300 0.077 0.000 0.893 118 V CB 0.206 32.065 31.823 0.059 0.000 0.982 118 V HN 1.782 nan 8.190 nan 0.000 0.452 119 G N 3.916 112.790 108.800 0.123 0.000 2.746 119 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.236 119 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.236 119 G C -0.053 174.985 174.900 0.231 0.000 1.172 119 G CA 1.476 46.670 45.100 0.156 0.000 0.736 119 G HN 1.142 nan 8.290 nan 0.000 0.519 120 Y N 0.545 120.891 120.300 0.076 0.000 2.597 120 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 120 Y C -0.534 175.411 175.900 0.074 0.000 1.097 120 Y CA -0.006 58.140 58.100 0.077 0.000 1.037 120 Y CB 1.688 40.171 38.460 0.039 0.000 1.305 120 Y HN 1.197 nan 8.280 nan 0.000 0.463 121 A N 4.381 126.616 122.820 -0.974 0.000 2.594 121 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 121 A C -1.929 175.166 177.584 -0.814 0.000 1.061 121 A CA -0.899 50.743 52.037 -0.658 0.000 0.689 121 A CB 1.554 20.423 19.000 -0.218 0.000 1.280 121 A HN 0.867 nan 8.150 nan 0.000 0.406 122 R N 2.272 122.532 120.500 -0.400 0.000 2.312 122 R HA 0.635 4.975 4.340 -0.000 0.000 0.311 122 R C 0.390 176.642 176.300 -0.080 0.000 1.004 122 R CA -0.526 55.467 56.100 -0.178 0.000 0.902 122 R CB 0.676 30.978 30.300 0.002 0.000 1.073 122 R HN 0.824 nan 8.270 nan 0.000 0.457 123 M N 1.720 121.302 119.600 -0.029 0.000 2.486 123 M HA 0.042 4.522 4.480 -0.000 0.000 0.264 123 M C 0.237 176.549 176.300 0.021 0.000 1.125 123 M CA 0.445 55.750 55.300 0.009 0.000 1.144 123 M CB 0.081 32.708 32.600 0.044 0.000 1.353 123 M HN 0.624 nan 8.290 nan 0.000 0.466 124 D N 0.371 120.792 120.400 0.034 0.000 2.326 124 D HA 0.100 4.740 4.640 -0.000 0.000 0.251 124 D C -0.568 175.753 176.300 0.034 0.000 1.023 124 D CA -0.301 53.720 54.000 0.035 0.000 0.966 124 D CB 1.100 41.932 40.800 0.054 0.000 1.156 124 D HN 0.094 nan 8.370 nan 0.000 0.494 125 D N -1.623 118.796 120.400 0.032 0.000 2.402 125 D HA 0.167 4.807 4.640 -0.000 0.000 0.216 125 D C 1.443 177.760 176.300 0.030 0.000 1.128 125 D CA 0.064 54.082 54.000 0.030 0.000 0.833 125 D CB -0.189 40.627 40.800 0.025 0.000 0.971 125 D HN 0.771 nan 8.370 nan 0.000 0.503 126 G N 0.913 109.734 108.800 0.034 0.000 2.155 126 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 126 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 126 G C 1.003 175.922 174.900 0.031 0.000 0.983 126 G CA 0.823 45.944 45.100 0.034 0.000 0.676 126 G HN 0.714 nan 8.290 nan 0.000 0.528 127 S N -1.009 114.708 115.700 0.029 0.000 2.603 127 S HA 0.251 4.721 4.470 -0.000 0.000 0.220 127 S C 0.439 175.058 174.600 0.031 0.000 0.967 127 S CA 0.608 58.824 58.200 0.026 0.000 0.920 127 S CB 0.532 63.744 63.200 0.021 0.000 0.773 127 S HN 0.419 nan 8.310 nan 0.000 0.529 128 D N 2.180 122.602 120.400 0.036 0.000 2.329 128 D HA 0.366 5.006 4.640 -0.000 0.000 0.232 128 D C -1.798 174.525 176.300 0.037 0.000 1.088 128 D CA -2.110 51.913 54.000 0.038 0.000 0.835 128 D CB 1.962 42.787 40.800 0.042 0.000 1.078 128 D HN -0.023 nan 8.370 nan 0.000 0.495 129 P HA -0.067 nan 4.420 nan 0.000 0.215 129 P C 0.604 177.924 177.300 0.034 0.000 1.157 129 P CA 0.852 63.970 63.100 0.030 0.000 0.868 129 P CB 0.337 32.052 31.700 0.024 0.000 0.788 130 N N -0.480 118.238 118.700 0.030 0.000 2.370 130 N HA 0.055 4.795 4.740 -0.000 0.000 0.198 130 N C 0.903 176.444 175.510 0.053 0.000 1.156 130 N CA 0.290 53.358 53.050 0.031 0.000 0.839 130 N CB -0.170 38.323 38.487 0.011 0.000 0.989 130 N HN 0.105 nan 8.380 nan 0.000 0.468 131 G N 0.303 109.141 108.800 0.063 0.000 2.340 131 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.245 131 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.245 131 G C -0.686 174.297 174.900 0.140 0.000 1.294 131 G CA 0.163 45.314 45.100 0.086 0.000 0.896 131 G HN 0.309 nan 8.290 nan 0.000 0.522 132 H N 1.113 120.203 119.070 0.035 0.000 2.511 132 H HA 0.426 4.982 4.556 -0.000 0.000 0.328 132 H C 0.507 175.879 175.328 0.074 0.000 1.044 132 H CA -0.472 55.606 56.048 0.049 0.000 1.212 132 H CB 0.712 30.491 29.762 0.029 0.000 1.428 132 H HN 0.391 nan 8.280 nan 0.000 0.483 133 T N 6.258 120.669 114.554 -0.238 0.000 2.905 133 T HA 0.093 4.443 4.350 -0.000 0.000 0.299 133 T C 0.001 174.620 174.700 -0.134 0.000 1.024 133 T CA 0.142 62.163 62.100 -0.132 0.000 1.151 133 T CB -0.055 68.783 68.868 -0.050 0.000 0.987 133 T HN 0.423 nan 8.240 nan 0.000 0.535 134 L N 4.616 125.844 121.223 0.009 0.000 2.385 134 L HA 0.534 4.874 4.340 -0.000 0.000 0.273 134 L C -1.275 175.682 176.870 0.145 0.000 0.990 134 L CA -0.982 53.904 54.840 0.077 0.000 0.821 134 L CB 1.441 43.513 42.059 0.022 0.000 1.279 134 L HN 0.488 nan 8.230 nan 0.000 0.412 135 I N 5.888 126.607 120.570 0.248 0.000 2.355 135 I HA 0.318 4.487 4.170 -0.000 0.000 0.288 135 I C -0.506 175.783 176.117 0.287 0.000 0.999 135 I CA -0.538 60.921 61.300 0.264 0.000 1.163 135 I CB 1.609 39.797 38.000 0.313 0.000 1.316 135 I HN 0.382 nan 8.210 nan 0.000 0.454 136 L N 9.132 130.507 121.223 0.252 0.000 2.333 136 L HA 0.629 4.969 4.340 -0.000 0.000 0.280 136 L C -0.774 176.260 176.870 0.274 0.000 1.004 136 L CA 0.171 55.150 54.840 0.233 0.000 0.820 136 L CB 1.125 43.320 42.059 0.227 0.000 1.247 136 L HN 0.755 nan 8.230 nan 0.000 0.416 137 H N 2.285 121.389 119.070 0.058 0.000 2.990 137 H HA 0.993 5.549 4.556 -0.000 0.000 0.336 137 H C -0.591 174.454 175.328 -0.471 0.000 1.306 137 H CA -0.597 55.264 56.048 -0.312 0.000 1.118 137 H CB 1.560 31.230 29.762 -0.153 0.000 1.856 137 H HN 0.845 nan 8.280 nan 0.000 0.538 138 G N -0.588 107.717 108.800 -0.824 0.000 2.342 138 G HA2 0.465 4.425 3.960 -0.000 0.000 0.297 138 G HA3 0.465 4.425 3.960 -0.000 0.000 0.297 138 G C -1.578 173.138 174.900 -0.306 0.000 1.313 138 G CA -0.539 44.305 45.100 -0.426 0.000 0.830 138 G HN 0.728 nan 8.290 nan 0.000 0.506 139 T N 0.811 115.300 114.554 -0.109 0.000 2.863 139 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 139 T C -0.412 174.125 174.700 -0.272 0.000 1.009 139 T CA -0.423 61.535 62.100 -0.238 0.000 0.989 139 T CB 1.383 69.984 68.868 -0.445 0.000 1.004 139 T HN 0.401 nan 8.240 nan 0.000 0.455 140 I N 3.109 123.501 120.570 -0.297 0.000 2.354 140 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 140 I C -0.658 175.189 176.117 -0.450 0.000 0.989 140 I CA -0.908 60.262 61.300 -0.216 0.000 1.188 140 I CB 0.696 38.660 38.000 -0.060 0.000 1.342 140 I HN 0.563 nan 8.210 nan 0.000 0.457 141 F N 3.896 123.812 119.950 -0.058 0.000 2.450 141 F HA 0.315 4.842 4.527 -0.000 0.000 0.332 141 F C 0.728 176.464 175.800 -0.107 0.000 1.093 141 F CA -0.875 57.087 58.000 -0.062 0.000 1.003 141 F CB 1.076 40.047 39.000 -0.048 0.000 1.151 141 F HN 0.487 nan 8.300 nan 0.000 0.474 142 D N 1.141 121.579 120.400 0.065 0.000 2.414 142 D HA 0.318 4.958 4.640 -0.000 0.000 0.259 142 D C 1.072 177.459 176.300 0.145 0.000 1.269 142 D CA -0.362 53.606 54.000 -0.053 0.000 1.028 142 D CB 0.315 41.127 40.800 0.019 0.000 1.093 142 D HN 0.531 nan 8.370 nan 0.000 0.545 143 A N -0.495 122.535 122.820 0.351 0.000 2.131 143 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 143 A C 1.245 178.909 177.584 0.132 0.000 1.158 143 A CA 1.321 53.499 52.037 0.236 0.000 0.665 143 A CB -0.531 18.600 19.000 0.218 0.000 0.795 143 A HN 0.546 nan 8.150 nan 0.000 0.460 144 D N -1.537 118.942 120.400 0.132 0.000 2.349 144 D HA 0.269 4.909 4.640 -0.000 0.000 0.214 144 D C 1.259 177.603 176.300 0.073 0.000 1.063 144 D CA 0.939 54.990 54.000 0.084 0.000 0.847 144 D CB 0.254 41.102 40.800 0.079 0.000 0.933 144 D HN 0.558 nan 8.370 nan 0.000 0.513 145 G N 1.544 110.403 108.800 0.099 0.000 2.141 145 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 145 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 145 G C 0.153 175.197 174.900 0.241 0.000 0.982 145 G CA -0.093 45.053 45.100 0.076 0.000 0.662 145 G HN 0.293 nan 8.290 nan 0.000 0.527 146 K N 0.561 121.112 120.400 0.252 0.000 2.164 146 K HA 0.521 4.841 4.320 -0.000 0.000 0.258 146 K C -2.679 174.032 176.600 0.185 0.000 0.951 146 K CA -2.296 54.129 56.287 0.230 0.000 0.844 146 K CB 1.780 34.351 32.500 0.118 0.000 1.099 146 K HN -0.062 nan 8.250 nan 0.000 0.435 147 P HA -0.073 nan 4.420 nan 0.000 0.264 147 P C -0.918 176.312 177.300 -0.118 0.000 1.183 147 P CA 0.237 63.205 63.100 -0.221 0.000 0.763 147 P CB 0.442 32.037 31.700 -0.175 0.000 0.807 148 L N 6.363 127.490 121.223 -0.160 0.000 2.301 148 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 148 L C -2.399 174.433 176.870 -0.064 0.000 1.022 148 L CA -2.318 52.466 54.840 -0.093 0.000 0.854 148 L CB 1.874 43.856 42.059 -0.128 0.000 1.226 148 L HN 0.198 nan 8.230 nan 0.000 0.429 149 P HA 0.183 nan 4.420 nan 0.000 0.274 149 P C -0.381 176.921 177.300 0.003 0.000 1.237 149 P CA -0.068 63.027 63.100 -0.009 0.000 0.793 149 P CB 0.388 32.088 31.700 -0.001 0.000 0.977 150 N N -2.288 116.422 118.700 0.017 0.000 2.741 150 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 150 N C -0.346 175.179 175.510 0.024 0.000 1.112 150 N CA 0.015 53.080 53.050 0.024 0.000 0.750 150 N CB -1.195 37.306 38.487 0.023 0.000 1.119 150 N HN 0.491 nan 8.380 nan 0.000 0.561 151 A N 1.004 123.836 122.820 0.020 0.000 2.316 151 A HA 0.429 4.749 4.320 -0.000 0.000 0.284 151 A C 0.394 178.004 177.584 0.043 0.000 1.115 151 A CA -0.242 51.806 52.037 0.018 0.000 0.812 151 A CB 0.838 19.834 19.000 -0.008 0.000 1.064 151 A HN 0.246 nan 8.150 nan 0.000 0.489 152 K N 2.208 122.638 120.400 0.050 0.000 2.281 152 K HA 0.505 4.825 4.320 -0.000 0.000 0.272 152 K C -1.462 175.195 176.600 0.095 0.000 1.048 152 K CA -0.317 56.011 56.287 0.069 0.000 0.898 152 K CB 0.762 33.301 32.500 0.065 0.000 1.128 152 K HN 0.418 nan 8.250 nan 0.000 0.460 153 V N 4.852 124.819 119.914 0.088 0.000 2.370 153 V HA 0.232 4.352 4.120 -0.000 0.000 0.279 153 V C -0.383 175.789 176.094 0.130 0.000 1.029 153 V CA -0.646 61.705 62.300 0.086 0.000 0.870 153 V CB 1.214 32.990 31.823 -0.078 0.000 0.984 153 V HN 0.782 nan 8.190 nan 0.000 0.451 154 E N 5.539 125.890 120.200 0.251 0.000 2.158 154 E HA 0.656 5.006 4.350 -0.000 0.000 0.271 154 E C -1.100 175.693 176.600 0.322 0.000 0.911 154 E CA -0.498 56.102 56.400 0.334 0.000 0.767 154 E CB 2.503 32.517 29.700 0.523 0.000 1.120 154 E HN 0.547 nan 8.360 nan 0.000 0.405 155 I N 2.884 123.602 120.570 0.247 0.000 2.545 155 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 155 I C -1.092 175.257 176.117 0.387 0.000 1.040 155 I CA -0.943 60.416 61.300 0.099 0.000 1.068 155 I CB 1.164 39.076 38.000 -0.148 0.000 1.251 155 I HN 0.594 nan 8.210 nan 0.000 0.424 156 W N 5.093 126.432 121.300 0.064 0.000 3.256 156 W HA 0.769 5.429 4.660 -0.000 0.000 0.324 156 W C -1.457 175.217 176.519 0.258 0.000 1.196 156 W CA -0.685 56.728 57.345 0.114 0.000 1.206 156 W CB 0.601 30.150 29.460 0.149 0.000 1.385 156 W HN 0.670 nan 8.180 nan 0.000 0.522 157 H N 0.654 119.852 119.070 0.215 0.000 2.932 157 H HA 0.816 5.372 4.556 -0.000 0.000 0.307 157 H C -1.244 173.783 175.328 -0.502 0.000 1.391 157 H CA -1.001 54.976 56.048 -0.118 0.000 1.130 157 H CB 0.658 30.298 29.762 -0.203 0.000 1.836 157 H HN 0.826 nan 8.280 nan 0.000 0.522 158 A N 1.064 123.504 122.820 -0.632 0.000 2.271 158 A HA 0.412 4.732 4.320 -0.000 0.000 0.288 158 A C 0.233 177.748 177.584 -0.115 0.000 1.094 158 A CA -0.195 51.473 52.037 -0.615 0.000 0.828 158 A CB -0.023 18.662 19.000 -0.525 0.000 1.091 158 A HN 0.950 nan 8.150 nan 0.000 0.493 159 N N -0.940 117.712 118.700 -0.081 0.000 2.443 159 N HA 0.127 4.867 4.740 -0.000 0.000 0.294 159 N C 0.930 176.416 175.510 -0.041 0.000 1.289 159 N CA 0.378 53.426 53.050 -0.004 0.000 0.966 159 N CB -0.793 37.709 38.487 0.026 0.000 1.122 159 N HN 0.602 nan 8.380 nan 0.000 0.569 160 T N -3.510 111.027 114.554 -0.028 0.000 3.051 160 T HA -0.011 4.339 4.350 -0.000 0.000 0.269 160 T C 0.922 175.548 174.700 -0.125 0.000 1.127 160 T CA 0.935 63.003 62.100 -0.054 0.000 1.107 160 T CB -0.299 68.556 68.868 -0.022 0.000 0.898 160 T HN 0.532 nan 8.240 nan 0.000 0.517 161 K N 0.575 120.859 120.400 -0.193 0.000 2.404 161 K HA 0.356 4.676 4.320 -0.000 0.000 0.194 161 K C 1.426 177.620 176.600 -0.678 0.000 1.023 161 K CA 0.277 56.315 56.287 -0.414 0.000 1.094 161 K CB 0.174 32.410 32.500 -0.441 0.000 0.841 161 K HN 0.473 nan 8.250 nan 0.000 0.523 162 G N 1.562 110.136 108.800 -0.378 0.000 2.147 162 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 162 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 162 G C -0.306 174.543 174.900 -0.084 0.000 1.005 162 G CA -0.227 44.727 45.100 -0.244 0.000 0.713 162 G HN 0.127 nan 8.290 nan 0.000 0.515 163 F N -0.260 119.731 119.950 0.068 0.000 2.450 163 F HA 0.738 5.265 4.527 -0.000 0.000 0.332 163 F C 0.353 176.232 175.800 0.132 0.000 1.093 163 F CA -2.190 55.909 58.000 0.165 0.000 1.003 163 F CB 1.025 40.091 39.000 0.109 0.000 1.151 163 F HN 0.036 nan 8.300 nan 0.000 0.474 164 Y N 0.246 120.821 120.300 0.459 0.000 2.361 164 Y HA 0.365 4.915 4.550 -0.000 0.000 0.332 164 Y C 0.630 176.711 175.900 0.301 0.000 1.101 164 Y CA -0.970 57.347 58.100 0.362 0.000 1.137 164 Y CB 1.352 40.063 38.460 0.418 0.000 1.207 164 Y HN 0.588 nan 8.280 nan 0.000 0.463 165 S N 1.108 117.009 115.700 0.335 0.000 2.568 165 S HA 0.093 4.563 4.470 -0.000 0.000 0.282 165 S C -0.217 174.471 174.600 0.147 0.000 1.338 165 S CA 0.223 58.487 58.200 0.108 0.000 1.045 165 S CB 0.030 63.227 63.200 -0.004 0.000 0.873 165 S HN 0.971 nan 8.310 nan 0.000 0.516 166 H N -0.581 118.362 119.070 -0.213 0.000 3.863 166 H HA -0.173 4.383 4.556 -0.000 0.000 0.160 166 H C -0.233 174.605 175.328 -0.817 0.000 0.870 166 H CA 1.886 57.603 56.048 -0.551 0.000 1.247 166 H CB -1.861 27.447 29.762 -0.756 0.000 0.921 166 H HN 0.627 nan 8.280 nan 0.000 0.421 167 F N -0.152 119.842 119.950 0.074 0.000 2.837 167 F HA 0.226 4.753 4.527 -0.000 0.000 0.328 167 F C 0.355 176.159 175.800 0.008 0.000 1.173 167 F CA -0.690 57.346 58.000 0.060 0.000 1.160 167 F CB 0.929 40.005 39.000 0.126 0.000 1.115 167 F HN -0.013 nan 8.300 nan 0.000 0.512 168 D N 3.296 123.717 120.400 0.035 0.000 2.316 168 D HA 0.180 4.820 4.640 -0.000 0.000 0.245 168 D C -1.297 174.838 176.300 -0.275 0.000 1.171 168 D CA -1.910 52.000 54.000 -0.150 0.000 0.856 168 D CB 1.860 42.623 40.800 -0.062 0.000 1.090 168 D HN 0.034 nan 8.370 nan 0.000 0.476 169 P HA -0.127 nan 4.420 nan 0.000 0.219 169 P C 1.147 178.298 177.300 -0.249 0.000 1.150 169 P CA 1.007 63.908 63.100 -0.333 0.000 0.814 169 P CB -0.015 31.447 31.700 -0.397 0.000 0.787 170 T N -3.873 110.511 114.554 -0.283 0.000 3.098 170 T HA 0.127 4.477 4.350 -0.000 0.000 0.266 170 T C 1.651 176.299 174.700 -0.087 0.000 1.145 170 T CA 0.933 62.961 62.100 -0.120 0.000 1.092 170 T CB -1.490 67.362 68.868 -0.025 0.000 0.908 170 T HN 0.273 nan 8.240 nan 0.000 0.526 171 G N 1.298 110.030 108.800 -0.114 0.000 2.180 171 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 171 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 171 G C 0.636 175.493 174.900 -0.072 0.000 0.989 171 G CA 0.740 45.782 45.100 -0.097 0.000 0.692 171 G HN 0.635 nan 8.290 nan 0.000 0.526 172 E N -0.254 119.919 120.200 -0.046 0.000 2.106 172 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 172 E C 1.337 177.919 176.600 -0.029 0.000 0.984 172 E CA 0.717 57.106 56.400 -0.018 0.000 0.806 172 E CB 0.006 29.720 29.700 0.024 0.000 0.750 172 E HN 0.741 nan 8.360 nan 0.000 0.458 173 Q N 1.720 121.492 119.800 -0.047 0.000 2.261 173 Q HA 0.105 4.445 4.340 -0.000 0.000 0.252 173 Q C -0.157 175.769 176.000 -0.123 0.000 0.915 173 Q CA -0.402 55.362 55.803 -0.065 0.000 0.915 173 Q CB 1.094 29.802 28.738 -0.050 0.000 1.204 173 Q HN 0.176 nan 8.270 nan 0.000 0.421 174 Q N 0.615 120.360 119.800 -0.091 0.000 2.417 174 Q HA 0.488 4.828 4.340 -0.000 0.000 0.241 174 Q C -0.511 175.381 176.000 -0.179 0.000 1.008 174 Q CA -0.601 55.140 55.803 -0.104 0.000 0.901 174 Q CB 0.590 29.307 28.738 -0.035 0.000 1.259 174 Q HN 0.619 nan 8.270 nan 0.000 0.489 175 A N 1.545 124.239 122.820 -0.210 0.000 2.587 175 A HA 0.126 4.446 4.320 -0.000 0.000 0.233 175 A C -0.210 177.380 177.584 0.010 0.000 1.049 175 A CA 0.106 51.943 52.037 -0.334 0.000 0.754 175 A CB -0.855 18.098 19.000 -0.078 0.000 0.977 175 A HN 0.860 nan 8.150 nan 0.000 0.509 176 F N -0.935 119.160 119.950 0.242 0.000 3.048 176 F HA -0.240 4.287 4.527 0.000 0.000 0.287 176 F C 0.859 176.701 175.800 0.069 0.000 0.796 176 F CA 1.211 59.328 58.000 0.194 0.000 1.111 176 F CB -2.152 36.905 39.000 0.095 0.000 1.320 176 F HN 0.829 nan 8.300 nan 0.000 0.430 177 N N 0.822 119.589 118.700 0.112 0.000 2.458 177 N HA 0.199 4.939 4.740 -0.000 0.000 0.258 177 N C 0.919 176.451 175.510 0.037 0.000 1.219 177 N CA 0.639 53.725 53.050 0.060 0.000 0.902 177 N CB 0.216 38.709 38.487 0.010 0.000 1.076 177 N HN 0.388 nan 8.380 nan 0.000 0.455 178 M N 0.716 120.306 119.600 -0.016 0.000 2.576 178 M HA -0.266 4.214 4.480 -0.000 0.000 0.200 178 M C -0.913 175.340 176.300 -0.078 0.000 0.487 178 M CA 0.983 56.180 55.300 -0.173 0.000 0.553 178 M CB -1.146 31.190 32.600 -0.440 0.000 2.042 178 M HN 0.589 nan 8.290 nan 0.000 0.758 179 R N 0.305 120.858 120.500 0.089 0.000 2.510 179 R HA 0.655 4.995 4.340 -0.000 0.000 0.294 179 R C -0.562 175.827 176.300 0.148 0.000 1.056 179 R CA -0.943 55.270 56.100 0.188 0.000 0.918 179 R CB 1.786 32.251 30.300 0.275 0.000 1.187 179 R HN 0.090 nan 8.270 nan 0.000 0.437 180 R N 0.881 121.457 120.500 0.127 0.000 2.739 180 R HA 0.476 4.816 4.340 -0.000 0.000 0.271 180 R C -1.040 175.314 176.300 0.090 0.000 1.010 180 R CA -0.933 55.208 56.100 0.069 0.000 0.897 180 R CB 2.468 32.788 30.300 0.032 0.000 1.236 180 R HN 0.463 nan 8.270 nan 0.000 0.466 181 S N 1.368 117.100 115.700 0.054 0.000 2.449 181 S HA 0.618 5.088 4.470 -0.000 0.000 0.310 181 S C -0.430 174.203 174.600 0.055 0.000 1.096 181 S CA -0.572 57.673 58.200 0.075 0.000 1.095 181 S CB 0.908 64.144 63.200 0.059 0.000 1.007 181 S HN 0.299 nan 8.310 nan 0.000 0.474 182 I N 3.916 124.528 120.570 0.070 0.000 2.418 182 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 182 I C -0.600 175.572 176.117 0.091 0.000 1.008 182 I CA -0.414 60.935 61.300 0.082 0.000 1.104 182 I CB 1.341 39.415 38.000 0.124 0.000 1.264 182 I HN 0.429 nan 8.210 nan 0.000 0.438 183 I N 4.850 125.470 120.570 0.082 0.000 2.395 183 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 183 I C 0.901 177.073 176.117 0.092 0.000 1.023 183 I CA -0.350 60.994 61.300 0.074 0.000 1.350 183 I CB 1.157 39.190 38.000 0.055 0.000 1.409 183 I HN 0.650 nan 8.210 nan 0.000 0.507 184 T N 2.385 116.993 114.554 0.090 0.000 2.930 184 T HA 0.182 4.532 4.350 -0.000 0.000 0.306 184 T C 0.181 174.917 174.700 0.061 0.000 1.045 184 T CA -0.878 61.281 62.100 0.097 0.000 1.134 184 T CB 0.684 69.597 68.868 0.075 0.000 0.961 184 T HN 0.591 nan 8.240 nan 0.000 0.545 185 D N 1.792 122.227 120.400 0.059 0.000 2.398 185 D HA 0.105 4.745 4.640 -0.000 0.000 0.264 185 D C 1.013 177.322 176.300 0.015 0.000 1.263 185 D CA -0.593 53.429 54.000 0.037 0.000 1.037 185 D CB 0.209 41.032 40.800 0.037 0.000 1.101 185 D HN 0.531 nan 8.370 nan 0.000 0.551 186 E N -1.131 119.074 120.200 0.009 0.000 2.265 186 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 186 E C 0.670 177.264 176.600 -0.010 0.000 0.996 186 E CA 0.888 57.288 56.400 0.001 0.000 0.832 186 E CB -0.358 29.343 29.700 0.003 0.000 0.756 186 E HN 0.327 nan 8.360 nan 0.000 0.491 187 N N -0.178 118.512 118.700 -0.016 0.000 2.268 187 N HA 0.111 4.851 4.740 -0.000 0.000 0.204 187 N C 0.573 176.042 175.510 -0.070 0.000 1.124 187 N CA 0.734 53.764 53.050 -0.033 0.000 0.838 187 N CB 1.068 39.539 38.487 -0.027 0.000 0.994 187 N HN 0.248 nan 8.380 nan 0.000 0.489 188 G N 1.054 109.818 108.800 -0.061 0.000 2.179 188 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 188 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 188 G C -0.075 174.776 174.900 -0.081 0.000 1.010 188 G CA 0.233 45.275 45.100 -0.097 0.000 0.736 188 G HN 0.407 nan 8.290 nan 0.000 0.513 189 Q N -1.117 118.668 119.800 -0.026 0.000 2.248 189 Q HA 0.715 5.055 4.340 -0.000 0.000 0.263 189 Q C -0.241 175.824 176.000 0.107 0.000 1.007 189 Q CA -0.994 54.804 55.803 -0.008 0.000 0.877 189 Q CB 1.584 30.295 28.738 -0.045 0.000 1.315 189 Q HN 0.732 nan 8.270 nan 0.000 0.454 190 Y N -1.699 118.654 120.300 0.088 0.000 2.553 190 Y HA 0.785 5.335 4.550 -0.000 0.000 0.347 190 Y C -1.260 174.748 175.900 0.180 0.000 1.019 190 Y CA -1.274 56.900 58.100 0.123 0.000 1.032 190 Y CB 1.811 40.352 38.460 0.134 0.000 1.284 190 Y HN 0.626 nan 8.280 nan 0.000 0.466 191 R N 2.539 123.191 120.500 0.253 0.000 2.536 191 R HA 0.688 5.028 4.340 -0.000 0.000 0.269 191 R C -2.243 174.190 176.300 0.222 0.000 1.113 191 R CA -0.767 55.467 56.100 0.223 0.000 0.948 191 R CB 2.222 32.647 30.300 0.208 0.000 1.237 191 R HN 1.094 nan 8.270 nan 0.000 0.441 192 V N 0.581 120.613 119.914 0.196 0.000 2.962 192 V HA 0.715 4.835 4.120 -0.000 0.000 0.313 192 V C -1.063 175.071 176.094 0.066 0.000 1.099 192 V CA -1.140 61.158 62.300 -0.004 0.000 0.971 192 V CB 1.926 33.780 31.823 0.051 0.000 1.028 192 V HN 0.886 nan 8.190 nan 0.000 0.430 193 R N 1.632 122.117 120.500 -0.025 0.000 2.387 193 R HA 0.788 5.128 4.340 -0.000 0.000 0.314 193 R C -0.440 175.893 176.300 0.054 0.000 0.958 193 R CA 0.355 56.500 56.100 0.076 0.000 0.846 193 R CB 1.780 32.159 30.300 0.132 0.000 1.147 193 R HN 1.176 nan 8.270 nan 0.000 0.447 194 T N 3.302 117.907 114.554 0.084 0.000 2.606 194 T HA 0.526 4.876 4.350 -0.000 0.000 0.289 194 T C -1.206 173.548 174.700 0.089 0.000 1.113 194 T CA -0.604 61.567 62.100 0.119 0.000 1.106 194 T CB 0.620 69.631 68.868 0.238 0.000 1.611 194 T HN 0.594 nan 8.240 nan 0.000 0.471 195 I N -0.280 120.357 120.570 0.111 0.000 2.892 195 I HA 0.629 4.799 4.170 -0.000 0.000 0.306 195 I C -0.852 175.259 176.117 -0.011 0.000 1.078 195 I CA -1.411 59.926 61.300 0.061 0.000 1.032 195 I CB 1.726 39.779 38.000 0.089 0.000 1.229 195 I HN 0.512 nan 8.210 nan 0.000 0.435 196 L N 5.125 126.351 121.223 0.004 0.000 2.477 196 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 196 L C -1.848 174.977 176.870 -0.074 0.000 1.157 196 L CA -1.297 53.516 54.840 -0.045 0.000 0.889 196 L CB 0.395 42.486 42.059 0.054 0.000 1.158 196 L HN 0.493 nan 8.230 nan 0.000 0.473 197 P HA 0.194 nan 4.420 nan 0.000 0.274 197 P C -0.972 176.275 177.300 -0.087 0.000 1.246 197 P CA -0.504 62.523 63.100 -0.122 0.000 0.795 197 P CB 1.322 32.896 31.700 -0.211 0.000 1.006 198 A N 1.315 124.091 122.820 -0.074 0.000 2.281 198 A HA 0.674 4.994 4.320 -0.000 0.000 0.329 198 A C 0.618 178.183 177.584 -0.031 0.000 1.122 198 A CA -0.372 51.630 52.037 -0.058 0.000 0.850 198 A CB 0.234 19.183 19.000 -0.086 0.000 1.207 198 A HN 0.591 nan 8.150 nan 0.000 0.495 199 G N -1.122 107.683 108.800 0.008 0.000 2.594 199 G HA2 0.406 4.366 3.960 -0.000 0.000 0.243 199 G HA3 0.406 4.366 3.960 -0.000 0.000 0.243 199 G C -0.553 174.408 174.900 0.102 0.000 1.229 199 G CA -0.030 45.119 45.100 0.081 0.000 0.843 199 G HN 0.752 nan 8.290 nan 0.000 0.578 200 Y N 0.505 120.862 120.300 0.095 0.000 2.334 200 Y HA 0.596 5.146 4.550 -0.000 0.000 0.328 200 Y C 0.390 176.310 175.900 0.033 0.000 1.130 200 Y CA -0.477 57.700 58.100 0.129 0.000 1.163 200 Y CB 1.666 40.330 38.460 0.341 0.000 1.207 200 Y HN 0.653 nan 8.280 nan 0.000 0.471 201 G N 3.669 112.103 108.800 -0.609 0.000 2.542 201 G HA2 0.461 4.421 3.960 -0.000 0.000 0.311 201 G HA3 0.461 4.421 3.960 -0.000 0.000 0.311 201 G C -1.407 173.105 174.900 -0.648 0.000 1.298 201 G CA -0.702 44.127 45.100 -0.451 0.000 0.973 201 G HN 0.912 nan 8.290 nan 0.000 0.487 202 C N 1.521 120.603 119.300 -0.364 0.000 2.652 202 C HA 0.266 4.726 4.460 -0.000 0.000 0.412 202 C C -1.682 173.219 174.990 -0.150 0.000 1.294 202 C CA -0.556 58.343 59.018 -0.200 0.000 2.127 202 C CB 0.585 28.193 27.740 -0.220 0.000 2.691 202 C HN 0.498 nan 8.230 nan 0.000 0.615 203 P HA 0.032 nan 4.420 nan 0.000 0.258 203 P C -1.521 175.762 177.300 -0.029 0.000 1.187 203 P CA -0.352 62.735 63.100 -0.021 0.000 0.767 203 P CB 0.157 31.868 31.700 0.018 0.000 0.770 204 P HA -0.197 nan 4.420 nan 0.000 0.218 204 P C 0.664 177.962 177.300 -0.004 0.000 1.148 204 P CA 1.625 64.711 63.100 -0.024 0.000 0.822 204 P CB 0.312 32.000 31.700 -0.020 0.000 0.784 205 E N -0.214 119.988 120.200 0.003 0.000 2.474 205 E HA 0.139 4.489 4.350 -0.000 0.000 0.194 205 E C 1.439 178.049 176.600 0.017 0.000 1.041 205 E CA 0.090 56.497 56.400 0.011 0.000 0.874 205 E CB -0.332 29.374 29.700 0.009 0.000 0.914 205 E HN 0.222 nan 8.360 nan 0.000 0.498 206 G N 2.733 111.543 108.800 0.016 0.000 2.606 206 G HA2 0.129 4.089 3.960 -0.000 0.000 0.252 206 G HA3 0.129 4.089 3.960 -0.000 0.000 0.252 206 G C -1.415 173.510 174.900 0.042 0.000 1.206 206 G CA -0.898 44.214 45.100 0.021 0.000 0.861 206 G HN -0.099 nan 8.290 nan 0.000 0.561 207 P HA -0.102 nan 4.420 nan 0.000 0.218 207 P C 1.663 179.087 177.300 0.207 0.000 1.149 207 P CA 1.348 64.490 63.100 0.070 0.000 0.817 207 P CB 0.125 31.697 31.700 -0.214 0.000 0.785 208 T N 0.181 114.815 114.554 0.133 0.000 2.674 208 T HA -0.171 4.178 4.350 -0.000 0.000 0.265 208 T C 2.032 176.796 174.700 0.106 0.000 1.039 208 T CA 1.711 63.908 62.100 0.162 0.000 1.150 208 T CB -0.695 68.251 68.868 0.131 0.000 0.864 208 T HN 0.124 nan 8.240 nan 0.000 0.427 209 Q N 1.393 121.218 119.800 0.041 0.000 2.167 209 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 209 Q C 2.318 178.339 176.000 0.036 0.000 0.970 209 Q CA 1.646 57.448 55.803 -0.003 0.000 0.855 209 Q CB -0.388 28.330 28.738 -0.034 0.000 0.911 209 Q HN 0.774 nan 8.270 nan 0.000 0.438 210 Q N -0.669 119.179 119.800 0.080 0.000 2.119 210 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 210 Q C 1.992 178.029 176.000 0.063 0.000 0.972 210 Q CA 1.359 57.211 55.803 0.082 0.000 0.847 210 Q CB -0.506 28.303 28.738 0.119 0.000 0.903 210 Q HN 0.501 nan 8.270 nan 0.000 0.433 211 L N 0.461 121.736 121.223 0.087 0.000 2.056 211 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 211 L C 2.425 179.297 176.870 0.003 0.000 1.078 211 L CA 0.961 55.788 54.840 -0.022 0.000 0.749 211 L CB -0.175 41.853 42.059 -0.050 0.000 0.901 211 L HN 0.371 nan 8.230 nan 0.000 0.433 212 L N -0.078 121.166 121.223 0.035 0.000 2.079 212 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 212 L C 2.315 179.192 176.870 0.011 0.000 1.081 212 L CA 1.090 55.945 54.840 0.024 0.000 0.752 212 L CB -0.801 41.259 42.059 0.003 0.000 0.896 212 L HN 0.393 nan 8.230 nan 0.000 0.433 213 N N -0.237 118.470 118.700 0.012 0.000 2.149 213 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 213 N C 1.813 177.329 175.510 0.009 0.000 1.019 213 N CA 1.036 54.094 53.050 0.014 0.000 0.857 213 N CB -0.270 38.227 38.487 0.017 0.000 0.997 213 N HN 0.372 nan 8.380 nan 0.000 0.426 214 Q N 0.280 120.078 119.800 -0.002 0.000 2.364 214 Q HA 0.048 4.388 4.340 -0.000 0.000 0.207 214 Q C 1.582 177.577 176.000 -0.008 0.000 0.970 214 Q CA 0.522 56.317 55.803 -0.012 0.000 0.888 214 Q CB -0.021 28.694 28.738 -0.038 0.000 0.951 214 Q HN 0.481 nan 8.270 nan 0.000 0.469 215 L N -0.922 120.301 121.223 -0.000 0.000 2.607 215 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 215 L C 0.904 177.785 176.870 0.018 0.000 1.123 215 L CA 0.241 55.085 54.840 0.007 0.000 0.890 215 L CB -0.027 42.041 42.059 0.016 0.000 1.103 215 L HN 0.232 nan 8.230 nan 0.000 0.468 216 G N 1.338 110.150 108.800 0.020 0.000 2.198 216 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 216 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 216 G C 0.211 175.136 174.900 0.042 0.000 1.025 216 G CA 0.110 45.229 45.100 0.031 0.000 0.769 216 G HN 0.407 nan 8.290 nan 0.000 0.507 217 R N -0.020 120.497 120.500 0.028 0.000 2.778 217 R HA 0.581 4.921 4.340 -0.000 0.000 0.277 217 R C 0.694 176.990 176.300 -0.006 0.000 0.977 217 R CA -0.757 55.343 56.100 0.001 0.000 0.950 217 R CB 1.105 31.389 30.300 -0.026 0.000 1.165 217 R HN 0.610 nan 8.270 nan 0.000 0.474 218 H N -1.088 118.004 119.070 0.037 0.000 2.499 218 H HA 0.369 4.925 4.556 -0.000 0.000 0.352 218 H C -0.048 175.214 175.328 -0.110 0.000 1.237 218 H CA -0.731 55.305 56.048 -0.021 0.000 1.343 218 H CB 1.498 31.271 29.762 0.018 0.000 1.578 218 H HN 0.774 nan 8.280 nan 0.000 0.577 219 G N 1.546 110.289 108.800 -0.094 0.000 4.547 219 G HA2 0.085 4.045 3.960 -0.000 0.000 0.301 219 G HA3 0.085 4.045 3.960 -0.000 0.000 0.301 219 G C -0.530 174.096 174.900 -0.458 0.000 1.240 219 G CA -0.552 44.223 45.100 -0.542 0.000 0.970 219 G HN 0.562 nan 8.290 nan 0.000 0.574 220 N N 0.873 119.619 118.700 0.077 0.000 2.430 220 N HA 0.527 5.267 4.740 -0.000 0.000 0.298 220 N C -0.317 175.244 175.510 0.086 0.000 1.130 220 N CA -0.352 52.597 53.050 -0.168 0.000 0.894 220 N CB 1.903 39.817 38.487 -0.956 0.000 1.209 220 N HN 0.178 nan 8.380 nan 0.000 0.503 221 R N 0.838 121.400 120.500 0.104 0.000 2.750 221 R HA 0.513 4.853 4.340 -0.000 0.000 0.281 221 R C -2.403 173.964 176.300 0.112 0.000 0.972 221 R CA -1.538 54.661 56.100 0.165 0.000 0.912 221 R CB 2.324 32.767 30.300 0.239 0.000 1.187 221 R HN 0.405 nan 8.270 nan 0.000 0.464 222 P HA 0.089 nan 4.420 nan 0.000 0.274 222 P C -0.715 176.712 177.300 0.211 0.000 1.256 222 P CA -0.367 62.826 63.100 0.155 0.000 0.795 222 P CB 0.613 32.365 31.700 0.086 0.000 1.038 223 A N 1.944 124.838 122.820 0.123 0.000 2.520 223 A HA 0.334 4.654 4.320 -0.000 0.000 0.245 223 A C 0.583 178.194 177.584 0.045 0.000 1.072 223 A CA 0.327 52.395 52.037 0.052 0.000 0.761 223 A CB -0.762 18.225 19.000 -0.022 0.000 1.004 223 A HN 0.837 nan 8.150 nan 0.000 0.499 224 H N -0.185 118.818 119.070 -0.112 0.000 2.990 224 H HA 0.704 5.260 4.556 -0.000 0.000 0.336 224 H C -1.850 173.338 175.328 -0.234 0.000 1.306 224 H CA -1.277 54.652 56.048 -0.198 0.000 1.118 224 H CB 1.070 30.678 29.762 -0.256 0.000 1.856 224 H HN 0.441 nan 8.280 nan 0.000 0.538 225 I N 2.103 122.508 120.570 -0.276 0.000 2.466 225 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 225 I C -0.227 175.673 176.117 -0.362 0.000 1.026 225 I CA -0.644 60.472 61.300 -0.306 0.000 1.078 225 I CB 1.922 39.778 38.000 -0.239 0.000 1.249 225 I HN 0.433 nan 8.210 nan 0.000 0.429 226 H N 5.330 124.083 119.070 -0.527 0.000 2.511 226 H HA 0.420 4.976 4.556 -0.000 0.000 0.346 226 H C -1.373 173.470 175.328 -0.809 0.000 1.128 226 H CA 0.082 55.593 56.048 -0.896 0.000 1.342 226 H CB 1.548 29.967 29.762 -2.238 0.000 1.470 226 H HN 0.386 nan 8.280 nan 0.000 0.546 227 Y N 0.916 120.969 120.300 -0.411 0.000 2.492 227 Y HA 0.278 4.828 4.550 -0.000 0.000 0.346 227 Y C -0.797 175.168 175.900 0.108 0.000 0.997 227 Y CA -0.750 57.303 58.100 -0.078 0.000 1.025 227 Y CB 1.531 40.020 38.460 0.047 0.000 1.263 227 Y HN 0.396 nan 8.280 nan 0.000 0.454 228 F N 2.014 122.222 119.950 0.429 0.000 2.529 228 F HA 0.721 5.248 4.527 -0.000 0.000 0.320 228 F C -0.862 175.067 175.800 0.215 0.000 1.118 228 F CA -1.646 56.528 58.000 0.291 0.000 0.915 228 F CB 1.882 41.015 39.000 0.223 0.000 1.161 228 F HN 0.083 nan 8.300 nan 0.000 0.445 229 V N 2.836 122.952 119.914 0.336 0.000 2.577 229 V HA 0.674 4.794 4.120 -0.000 0.000 0.303 229 V C -0.785 175.375 176.094 0.110 0.000 1.042 229 V CA -0.796 61.617 62.300 0.188 0.000 0.872 229 V CB 1.944 33.841 31.823 0.123 0.000 0.998 229 V HN 0.770 nan 8.190 nan 0.000 0.423 230 S N 2.903 118.648 115.700 0.074 0.000 2.548 230 S HA 1.006 5.475 4.470 -0.000 0.000 0.286 230 S C -0.613 174.012 174.600 0.042 0.000 1.098 230 S CA -0.345 57.879 58.200 0.041 0.000 0.930 230 S CB 2.481 65.680 63.200 -0.001 0.000 1.070 230 S HN 1.708 nan 8.310 nan 0.000 0.480 231 A N 1.269 124.126 122.820 0.063 0.000 2.604 231 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 231 A C -1.443 176.223 177.584 0.138 0.000 1.067 231 A CA -0.918 51.162 52.037 0.072 0.000 0.683 231 A CB 0.771 19.773 19.000 0.003 0.000 1.281 231 A HN 0.790 nan 8.150 nan 0.000 0.407 232 D N 0.602 121.073 120.400 0.118 0.000 2.472 232 D HA 0.364 5.004 4.640 -0.000 0.000 0.237 232 D C 1.413 177.809 176.300 0.161 0.000 1.141 232 D CA 2.086 56.149 54.000 0.104 0.000 0.875 232 D CB 0.716 41.559 40.800 0.071 0.000 1.192 232 D HN 1.619 nan 8.370 nan 0.000 0.450 233 G N 1.433 110.256 108.800 0.037 0.000 2.189 233 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 233 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 233 G C 0.252 174.935 174.900 -0.361 0.000 0.975 233 G CA 0.393 45.425 45.100 -0.114 0.000 0.644 233 G HN 0.716 nan 8.290 nan 0.000 0.537 234 H N -0.407 118.667 119.070 0.007 0.000 2.797 234 H HA 0.468 5.024 4.556 -0.000 0.000 0.372 234 H C 0.421 175.751 175.328 0.003 0.000 1.168 234 H CA -0.919 55.135 56.048 0.010 0.000 1.163 234 H CB 1.197 30.971 29.762 0.019 0.000 1.778 234 H HN 0.204 nan 8.280 nan 0.000 0.551 235 R N 1.018 121.581 120.500 0.105 0.000 2.582 235 R HA 0.129 4.469 4.340 -0.000 0.000 0.271 235 R C 0.248 176.587 176.300 0.066 0.000 1.078 235 R CA -0.425 55.709 56.100 0.056 0.000 1.127 235 R CB 1.209 31.532 30.300 0.039 0.000 1.038 235 R HN 0.403 nan 8.270 nan 0.000 0.500 236 K N 2.818 123.230 120.400 0.020 0.000 2.349 236 K HA 0.121 4.441 4.320 -0.000 0.000 0.288 236 K C -0.482 176.146 176.600 0.046 0.000 1.058 236 K CA -0.203 56.085 56.287 0.001 0.000 0.953 236 K CB 0.501 32.940 32.500 -0.101 0.000 0.997 236 K HN 0.408 nan 8.250 nan 0.000 0.477 237 L N 4.686 125.968 121.223 0.099 0.000 2.276 237 L HA 0.273 4.612 4.340 -0.000 0.000 0.286 237 L C -0.868 176.161 176.870 0.266 0.000 1.061 237 L CA -0.110 54.817 54.840 0.145 0.000 0.807 237 L CB 1.461 43.593 42.059 0.122 0.000 1.177 237 L HN 0.731 nan 8.230 nan 0.000 0.429 238 T N 3.506 118.223 114.554 0.271 0.000 2.786 238 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 238 T C -0.182 174.658 174.700 0.232 0.000 0.992 238 T CA -0.195 62.134 62.100 0.383 0.000 0.954 238 T CB 1.620 70.732 68.868 0.406 0.000 0.934 238 T HN 0.756 nan 8.240 nan 0.000 0.440 239 T N 2.127 116.803 114.554 0.203 0.000 2.637 239 T HA 0.685 5.035 4.350 -0.000 0.000 0.303 239 T C -2.106 172.643 174.700 0.081 0.000 1.288 239 T CA -0.633 61.544 62.100 0.129 0.000 1.040 239 T CB 1.729 70.675 68.868 0.130 0.000 1.644 239 T HN 0.799 nan 8.240 nan 0.000 0.480 240 Q N 0.636 120.445 119.800 0.015 0.000 2.633 240 Q HA 0.685 5.025 4.340 -0.000 0.000 0.289 240 Q C -1.631 174.276 176.000 -0.156 0.000 0.940 240 Q CA -1.061 54.703 55.803 -0.064 0.000 0.785 240 Q CB 1.377 29.972 28.738 -0.238 0.000 1.467 240 Q HN 0.861 nan 8.270 nan 0.000 0.401 241 I N -0.832 119.619 120.570 -0.199 0.000 2.740 241 I HA 0.632 4.802 4.170 -0.000 0.000 0.303 241 I C -1.096 174.896 176.117 -0.209 0.000 1.044 241 I CA -1.055 60.036 61.300 -0.349 0.000 1.064 241 I CB 2.271 39.905 38.000 -0.610 0.000 1.249 241 I HN 0.551 nan 8.210 nan 0.000 0.433 242 N N 3.246 121.825 118.700 -0.202 0.000 2.399 242 N HA 0.372 5.112 4.740 -0.000 0.000 0.295 242 N C -0.885 174.549 175.510 -0.127 0.000 1.048 242 N CA -0.527 52.440 53.050 -0.138 0.000 0.886 242 N CB 2.920 41.307 38.487 -0.167 0.000 1.185 242 N HN 0.408 nan 8.380 nan 0.000 0.487 243 V N 2.017 121.876 119.914 -0.091 0.000 2.405 243 V HA 0.152 4.272 4.120 -0.000 0.000 0.264 243 V C 0.900 176.957 176.094 -0.062 0.000 1.048 243 V CA -0.715 61.540 62.300 -0.075 0.000 0.966 243 V CB 0.273 32.058 31.823 -0.062 0.000 1.015 243 V HN 0.734 nan 8.190 nan 0.000 0.477 244 A N 4.491 127.278 122.820 -0.054 0.000 2.561 244 A HA 0.474 4.794 4.320 -0.000 0.000 0.234 244 A C 1.606 179.175 177.584 -0.024 0.000 1.055 244 A CA 0.740 52.757 52.037 -0.033 0.000 0.756 244 A CB -0.299 18.692 19.000 -0.016 0.000 0.986 244 A HN 2.082 nan 8.150 nan 0.000 0.505 245 G N 0.795 109.589 108.800 -0.009 0.000 2.234 245 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 245 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 245 G C 0.225 175.115 174.900 -0.017 0.000 0.997 245 G CA 0.404 45.498 45.100 -0.010 0.000 0.623 245 G HN 1.088 nan 8.290 nan 0.000 0.514 246 D N 1.541 121.930 120.400 -0.019 0.000 2.455 246 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 246 D C -0.430 175.856 176.300 -0.023 0.000 1.138 246 D CA -0.862 53.135 54.000 -0.005 0.000 0.877 246 D CB 1.235 42.047 40.800 0.019 0.000 1.187 246 D HN 0.125 nan 8.370 nan 0.000 0.451 247 P HA -0.125 nan 4.420 nan 0.000 0.218 247 P C 0.171 177.284 177.300 -0.311 0.000 1.148 247 P CA 1.216 64.174 63.100 -0.236 0.000 0.822 247 P CB 0.020 31.489 31.700 -0.386 0.000 0.784 248 Y N -2.199 118.079 120.300 -0.036 0.000 2.571 248 Y HA 0.127 4.677 4.550 -0.000 0.000 0.275 248 Y C 1.990 177.855 175.900 -0.058 0.000 1.179 248 Y CA 0.240 58.323 58.100 -0.028 0.000 1.242 248 Y CB -0.970 37.475 38.460 -0.025 0.000 1.126 248 Y HN -0.137 nan 8.280 nan 0.000 0.524 249 T N -0.793 113.754 114.554 -0.013 0.000 2.699 249 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 249 T C 0.547 174.981 174.700 -0.443 0.000 1.036 249 T CA 1.809 63.758 62.100 -0.252 0.000 1.147 249 T CB -0.352 68.307 68.868 -0.348 0.000 0.862 249 T HN 0.360 nan 8.240 nan 0.000 0.446 250 Y N 0.457 120.779 120.300 0.037 0.000 2.751 250 Y HA 0.411 4.961 4.550 -0.000 0.000 0.289 250 Y C 0.362 176.306 175.900 0.074 0.000 1.110 250 Y CA -0.891 57.233 58.100 0.039 0.000 1.251 250 Y CB 0.444 38.917 38.460 0.021 0.000 1.178 250 Y HN 0.061 nan 8.280 nan 0.000 0.540 251 D N 0.043 120.554 120.400 0.184 0.000 3.256 251 D HA 0.029 4.669 4.640 -0.000 0.000 0.332 251 D C -1.311 175.183 176.300 0.324 0.000 1.327 251 D CA -0.180 53.977 54.000 0.262 0.000 0.735 251 D CB -0.001 40.971 40.800 0.287 0.000 1.280 251 D HN 0.071 nan 8.370 nan 0.000 0.572 252 D N -0.035 120.423 120.400 0.097 0.000 2.312 252 D HA 0.041 4.681 4.640 -0.000 0.000 0.252 252 D C 1.298 177.440 176.300 -0.263 0.000 1.150 252 D CA -0.565 53.432 54.000 -0.005 0.000 0.870 252 D CB 0.415 41.134 40.800 -0.135 0.000 1.153 252 D HN 0.213 nan 8.370 nan 0.000 0.457 253 F N 3.099 122.867 119.950 -0.302 0.000 2.451 253 F HA 0.124 4.651 4.527 0.000 0.000 0.299 253 F C 1.328 176.749 175.800 -0.631 0.000 1.101 253 F CA 0.755 58.429 58.000 -0.542 0.000 1.436 253 F CB -0.271 38.523 39.000 -0.342 0.000 1.074 253 F HN 0.296 nan 8.300 nan 0.000 0.553 254 A N -1.195 120.896 122.820 -1.215 0.000 2.308 254 A HA 0.215 4.535 4.320 -0.000 0.000 0.217 254 A C 0.070 177.386 177.584 -0.447 0.000 1.216 254 A CA -0.300 51.154 52.037 -0.972 0.000 0.864 254 A CB -1.279 17.183 19.000 -0.897 0.000 0.902 254 A HN 0.483 nan 8.150 nan 0.000 0.499 255 Y N -2.418 117.712 120.300 -0.282 0.000 3.108 255 Y HA -0.329 4.221 4.550 -0.000 0.000 0.208 255 Y C 1.475 177.156 175.900 -0.364 0.000 1.245 255 Y CA 0.310 58.234 58.100 -0.293 0.000 1.171 255 Y CB -2.188 36.086 38.460 -0.311 0.000 1.331 255 Y HN 0.406 nan 8.280 nan 0.000 0.534 256 A N -1.766 120.938 122.820 -0.192 0.000 2.220 256 A HA 0.163 4.483 4.320 -0.000 0.000 0.211 256 A C 1.187 178.692 177.584 -0.132 0.000 1.176 256 A CA 0.516 52.465 52.037 -0.148 0.000 0.834 256 A CB 0.087 18.973 19.000 -0.191 0.000 0.868 256 A HN 0.339 nan 8.150 nan 0.000 0.488 257 T N 1.736 116.198 114.554 -0.154 0.000 2.928 257 T HA 0.395 4.745 4.350 -0.000 0.000 0.305 257 T C 0.061 174.727 174.700 -0.056 0.000 1.035 257 T CA 0.452 62.467 62.100 -0.143 0.000 1.145 257 T CB 0.291 69.028 68.868 -0.219 0.000 0.963 257 T HN 0.449 nan 8.240 nan 0.000 0.545 258 R N 1.356 121.842 120.500 -0.024 0.000 2.707 258 R HA 0.279 4.619 4.340 -0.000 0.000 0.272 258 R C -0.998 175.339 176.300 0.062 0.000 1.011 258 R CA -1.092 55.036 56.100 0.046 0.000 0.893 258 R CB 1.511 31.848 30.300 0.061 0.000 1.233 258 R HN 0.472 nan 8.270 nan 0.000 0.464 259 E N 0.552 120.810 120.200 0.096 0.000 2.414 259 E HA 0.151 4.501 4.350 -0.000 0.000 0.263 259 E C 1.092 177.741 176.600 0.081 0.000 1.000 259 E CA 1.154 57.613 56.400 0.098 0.000 0.914 259 E CB 0.955 30.709 29.700 0.090 0.000 0.948 259 E HN 0.889 nan 8.360 nan 0.000 0.444 260 G N 2.363 111.213 108.800 0.083 0.000 2.232 260 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 260 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 260 G C 0.698 175.676 174.900 0.129 0.000 0.996 260 G CA 0.159 45.324 45.100 0.107 0.000 0.626 260 G HN 0.446 nan 8.290 nan 0.000 0.509 261 L N 0.972 122.220 121.223 0.041 0.000 2.693 261 L HA 0.367 4.707 4.340 -0.000 0.000 0.235 261 L C 0.577 177.348 176.870 -0.165 0.000 1.127 261 L CA -0.094 54.698 54.840 -0.079 0.000 0.914 261 L CB 0.976 42.986 42.059 -0.082 0.000 1.193 261 L HN 0.087 nan 8.230 nan 0.000 0.502 262 V N 1.302 121.166 119.914 -0.082 0.000 2.406 262 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 262 V C 0.115 176.167 176.094 -0.069 0.000 1.043 262 V CA -0.337 61.906 62.300 -0.094 0.000 0.915 262 V CB 1.925 33.719 31.823 -0.050 0.000 0.988 262 V HN -0.135 nan 8.190 nan 0.000 0.466 263 V N 4.119 123.971 119.914 -0.104 0.000 2.604 263 V HA 0.430 4.550 4.120 -0.000 0.000 0.305 263 V C -0.311 175.758 176.094 -0.041 0.000 1.043 263 V CA -0.908 61.353 62.300 -0.065 0.000 0.888 263 V CB 2.173 33.925 31.823 -0.118 0.000 0.995 263 V HN 0.779 nan 8.190 nan 0.000 0.429 264 D N 3.193 123.584 120.400 -0.014 0.000 2.308 264 D HA 0.444 5.084 4.640 -0.000 0.000 0.251 264 D C 0.051 176.338 176.300 -0.022 0.000 1.127 264 D CA 0.086 54.075 54.000 -0.018 0.000 0.876 264 D CB 2.079 42.873 40.800 -0.011 0.000 1.176 264 D HN 0.699 nan 8.370 nan 0.000 0.446 265 A N 3.048 125.848 122.820 -0.033 0.000 2.366 265 A HA 0.341 4.661 4.320 -0.000 0.000 0.322 265 A C 0.077 177.616 177.584 -0.075 0.000 1.397 265 A CA -0.644 51.373 52.037 -0.033 0.000 0.984 265 A CB 0.284 19.273 19.000 -0.018 0.000 1.149 265 A HN 0.370 nan 8.150 nan 0.000 0.540 266 V N 4.108 123.952 119.914 -0.116 0.000 2.470 266 V HA 0.105 4.225 4.120 -0.000 0.000 0.276 266 V C 0.265 176.100 176.094 -0.431 0.000 1.040 266 V CA -0.224 61.925 62.300 -0.252 0.000 1.008 266 V CB 0.800 32.458 31.823 -0.274 0.000 0.990 266 V HN 0.807 nan 8.190 nan 0.000 0.477 267 E N 4.226 124.200 120.200 -0.376 0.000 2.259 267 E HA 0.331 4.681 4.350 -0.000 0.000 0.281 267 E C -0.583 175.679 176.600 -0.563 0.000 1.027 267 E CA -0.349 55.837 56.400 -0.358 0.000 0.838 267 E CB 0.904 30.512 29.700 -0.153 0.000 1.066 267 E HN 0.557 nan 8.360 nan 0.000 0.401 268 H N 1.344 120.147 119.070 -0.444 0.000 2.481 268 H HA 0.241 4.797 4.556 -0.000 0.000 0.333 268 H C 0.334 175.528 175.328 -0.223 0.000 1.066 268 H CA -0.311 55.465 56.048 -0.453 0.000 1.209 268 H CB 1.917 31.121 29.762 -0.931 0.000 1.445 268 H HN 0.407 nan 8.280 nan 0.000 0.488 269 T N 1.264 115.848 114.554 0.049 0.000 2.954 269 T HA -0.001 4.349 4.350 -0.000 0.000 0.252 269 T C 0.041 174.797 174.700 0.093 0.000 0.983 269 T CA -0.194 61.949 62.100 0.072 0.000 0.941 269 T CB 0.257 69.147 68.868 0.037 0.000 1.141 269 T HN 0.760 nan 8.240 nan 0.000 0.500 270 D N 1.254 121.711 120.400 0.094 0.000 2.382 270 D HA 0.184 4.824 4.640 -0.000 0.000 0.245 270 D C -1.925 174.431 176.300 0.094 0.000 1.120 270 D CA -1.506 52.542 54.000 0.079 0.000 0.890 270 D CB 1.017 41.855 40.800 0.063 0.000 1.201 270 D HN -0.032 nan 8.370 nan 0.000 0.433 271 P HA -0.175 nan 4.420 nan 0.000 0.219 271 P C 0.985 178.317 177.300 0.052 0.000 1.146 271 P CA 0.930 64.068 63.100 0.063 0.000 0.808 271 P CB 0.155 31.881 31.700 0.043 0.000 0.779 272 E N -0.302 119.925 120.200 0.045 0.000 2.031 272 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 272 E C 2.114 178.733 176.600 0.030 0.000 0.994 272 E CA 1.584 58.000 56.400 0.028 0.000 0.800 272 E CB -1.042 28.670 29.700 0.021 0.000 0.752 272 E HN 0.169 nan 8.360 nan 0.000 0.447 273 A N 1.484 124.337 122.820 0.055 0.000 1.877 273 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 273 A C 2.384 180.059 177.584 0.151 0.000 1.186 273 A CA 1.233 53.314 52.037 0.072 0.000 0.620 273 A CB -0.769 18.246 19.000 0.026 0.000 0.822 273 A HN 0.174 nan 8.150 nan 0.000 0.443 274 I N -0.405 120.294 120.570 0.215 0.000 2.151 274 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 274 I C 2.506 178.599 176.117 -0.040 0.000 1.080 274 I CA 1.911 63.285 61.300 0.123 0.000 1.339 274 I CB -0.386 37.704 38.000 0.150 0.000 1.039 274 I HN 0.319 nan 8.210 nan 0.000 0.409 275 K N 0.823 121.215 120.400 -0.013 0.000 2.057 275 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 275 K C 2.262 178.820 176.600 -0.070 0.000 1.050 275 K CA 1.387 57.649 56.287 -0.043 0.000 0.935 275 K CB -0.255 32.232 32.500 -0.022 0.000 0.715 275 K HN 0.315 nan 8.250 nan 0.000 0.439 276 A N 1.782 124.567 122.820 -0.060 0.000 2.019 276 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 276 A C 1.293 178.805 177.584 -0.120 0.000 1.164 276 A CA 1.378 53.370 52.037 -0.075 0.000 0.644 276 A CB -0.150 18.818 19.000 -0.054 0.000 0.805 276 A HN 0.266 nan 8.150 nan 0.000 0.449 277 N N 1.196 119.791 118.700 -0.174 0.000 2.275 277 N HA 0.042 4.782 4.740 -0.000 0.000 0.236 277 N C -1.030 174.318 175.510 -0.271 0.000 1.154 277 N CA 0.386 53.283 53.050 -0.255 0.000 0.866 277 N CB 0.147 38.380 38.487 -0.424 0.000 1.093 277 N HN 0.610 nan 8.380 nan 0.000 0.515 278 D N 0.984 121.268 120.400 -0.192 0.000 4.847 278 D HA -0.160 4.480 4.640 -0.000 0.000 0.182 278 D C 0.363 176.561 176.300 -0.169 0.000 1.235 278 D CA 0.457 54.365 54.000 -0.154 0.000 0.808 278 D CB -1.114 39.615 40.800 -0.118 0.000 1.100 278 D HN 0.114 nan 8.370 nan 0.000 0.586 279 V N -2.258 117.537 119.914 -0.198 0.000 3.155 279 V HA 0.524 4.644 4.120 -0.000 0.000 0.313 279 V C 0.805 176.848 176.094 -0.084 0.000 1.162 279 V CA -0.868 61.326 62.300 -0.176 0.000 1.048 279 V CB 1.834 33.460 31.823 -0.329 0.000 1.092 279 V HN 0.061 nan 8.190 nan 0.000 0.447 280 E N 0.949 121.127 120.200 -0.037 0.000 2.442 280 E HA 0.500 4.850 4.350 -0.000 0.000 0.195 280 E C 0.684 177.307 176.600 0.038 0.000 1.030 280 E CA 1.122 57.523 56.400 0.003 0.000 0.869 280 E CB 0.349 30.057 29.700 0.013 0.000 0.857 280 E HN 1.149 nan 8.360 nan 0.000 0.505 281 G N 0.093 108.935 108.800 0.070 0.000 2.435 281 G HA2 0.212 4.172 3.960 -0.000 0.000 0.296 281 G HA3 0.212 4.172 3.960 -0.000 0.000 0.296 281 G C -2.820 172.227 174.900 0.244 0.000 1.240 281 G CA -0.922 44.255 45.100 0.128 0.000 0.872 281 G HN -0.168 nan 8.290 nan 0.000 0.480 282 P HA 0.392 nan 4.420 nan 0.000 0.264 282 P C -1.191 176.313 177.300 0.340 0.000 1.193 282 P CA 0.441 63.711 63.100 0.284 0.000 0.763 282 P CB 0.377 32.195 31.700 0.197 0.000 0.810 283 F N 0.559 120.542 119.950 0.055 0.000 2.692 283 F HA 0.833 5.360 4.527 -0.000 0.000 0.320 283 F C -1.321 174.465 175.800 -0.023 0.000 1.123 283 F CA -1.920 55.996 58.000 -0.140 0.000 0.961 283 F CB 0.697 39.657 39.000 -0.067 0.000 1.383 283 F HN 0.415 nan 8.300 nan 0.000 0.483 284 A N 0.433 123.213 122.820 -0.066 0.000 2.320 284 A HA 0.691 5.011 4.320 -0.000 0.000 0.334 284 A C -1.085 176.574 177.584 0.126 0.000 1.147 284 A CA -0.564 51.446 52.037 -0.045 0.000 0.820 284 A CB 1.287 20.327 19.000 0.066 0.000 1.218 284 A HN 0.909 nan 8.150 nan 0.000 0.482 285 E N 1.379 121.619 120.200 0.066 0.000 2.272 285 E HA 0.644 4.994 4.350 -0.000 0.000 0.269 285 E C -1.619 175.051 176.600 0.117 0.000 0.877 285 E CA -0.424 56.117 56.400 0.235 0.000 0.755 285 E CB 1.321 31.277 29.700 0.427 0.000 1.192 285 E HN 0.683 nan 8.360 nan 0.000 0.422 286 M N 3.178 122.845 119.600 0.111 0.000 2.393 286 M HA 0.415 4.895 4.480 -0.000 0.000 0.299 286 M C -1.262 175.006 176.300 -0.053 0.000 1.103 286 M CA -1.042 54.282 55.300 0.041 0.000 0.910 286 M CB 2.361 34.987 32.600 0.043 0.000 1.659 286 M HN 0.227 nan 8.290 nan 0.000 0.445 287 V N 2.839 122.713 119.914 -0.066 0.000 2.555 287 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 287 V C -1.388 174.779 176.094 0.122 0.000 1.038 287 V CA -0.599 61.590 62.300 -0.184 0.000 0.887 287 V CB 1.991 33.706 31.823 -0.180 0.000 0.991 287 V HN 0.717 nan 8.190 nan 0.000 0.434 288 F N 3.294 123.218 119.950 -0.043 0.000 2.787 288 F HA 0.532 5.059 4.527 -0.000 0.000 0.340 288 F C -0.806 175.059 175.800 0.109 0.000 1.232 288 F CA -0.812 57.216 58.000 0.046 0.000 1.051 288 F CB 1.435 40.481 39.000 0.077 0.000 1.330 288 F HN 0.516 nan 8.300 nan 0.000 0.522 289 D N 5.611 125.786 120.400 -0.374 0.000 2.229 289 D HA 0.654 5.294 4.640 -0.000 0.000 0.249 289 D C -0.940 175.009 176.300 -0.585 0.000 1.027 289 D CA -0.088 53.776 54.000 -0.227 0.000 0.923 289 D CB 2.357 43.230 40.800 0.123 0.000 1.174 289 D HN 0.344 nan 8.370 nan 0.000 0.443 290 L N 0.761 121.827 121.223 -0.262 0.000 2.401 290 L HA 0.409 4.749 4.340 -0.000 0.000 0.266 290 L C -0.091 176.783 176.870 0.006 0.000 0.991 290 L CA -0.685 53.992 54.840 -0.272 0.000 0.818 290 L CB 1.948 43.833 42.059 -0.291 0.000 1.321 290 L HN 0.133 nan 8.230 nan 0.000 0.413 291 K N 2.816 123.219 120.400 0.005 0.000 2.323 291 K HA 0.735 5.055 4.320 -0.000 0.000 0.259 291 K C -1.248 175.379 176.600 0.044 0.000 0.947 291 K CA -0.523 55.809 56.287 0.076 0.000 0.819 291 K CB 1.128 33.649 32.500 0.035 0.000 1.109 291 K HN 0.555 nan 8.250 nan 0.000 0.429 292 L N 2.362 123.611 121.223 0.044 0.000 2.416 292 L HA 0.448 4.788 4.340 -0.000 0.000 0.262 292 L C 0.458 177.430 176.870 0.171 0.000 1.093 292 L CA -0.884 53.999 54.840 0.072 0.000 0.801 292 L CB 1.564 43.607 42.059 -0.026 0.000 1.191 292 L HN 0.755 nan 8.230 nan 0.000 0.459 293 T N -1.573 113.098 114.554 0.195 0.000 2.888 293 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 293 T C -0.245 174.550 174.700 0.159 0.000 1.017 293 T CA -0.942 61.253 62.100 0.159 0.000 1.022 293 T CB 2.027 70.942 68.868 0.078 0.000 1.013 293 T HN 0.560 nan 8.240 nan 0.000 0.465 294 R N 1.552 122.064 120.500 0.020 0.000 2.615 294 R HA 0.442 4.782 4.340 -0.000 0.000 0.270 294 R C -0.006 176.229 176.300 -0.107 0.000 1.081 294 R CA -0.696 55.291 56.100 -0.189 0.000 1.154 294 R CB 0.266 30.455 30.300 -0.185 0.000 1.063 294 R HN 0.682 nan 8.270 nan 0.000 0.519 295 L N 2.136 123.276 121.223 -0.139 0.000 2.467 295 L HA 0.098 4.438 4.340 -0.000 0.000 0.270 295 L C -0.273 176.564 176.870 -0.056 0.000 1.205 295 L CA -0.354 54.442 54.840 -0.074 0.000 0.828 295 L CB 0.938 42.953 42.059 -0.073 0.000 1.101 295 L HN 0.383 nan 8.230 nan 0.000 0.479 296 V N 2.040 121.932 119.914 -0.036 0.000 2.334 296 V HA 0.102 4.222 4.120 -0.000 0.000 0.267 296 V C -0.204 175.873 176.094 -0.027 0.000 1.040 296 V CA -0.402 61.881 62.300 -0.029 0.000 0.866 296 V CB 0.629 32.439 31.823 -0.020 0.000 1.019 296 V HN 0.837 nan 8.190 nan 0.000 0.468 297 D N 4.563 124.946 120.400 -0.028 0.000 2.708 297 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 297 D C 1.332 177.617 176.300 -0.026 0.000 1.146 297 D CA 1.457 55.443 54.000 -0.025 0.000 0.662 297 D CB -1.028 39.761 40.800 -0.019 0.000 1.059 297 D HN 1.320 nan 8.370 nan 0.000 0.428 298 G N -2.081 106.700 108.800 -0.033 0.000 2.148 298 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 298 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 298 G C 0.283 175.167 174.900 -0.028 0.000 0.981 298 G CA 0.387 45.468 45.100 -0.032 0.000 0.670 298 G HN 0.625 nan 8.290 nan 0.000 0.528 299 V N 0.457 120.355 119.914 -0.027 0.000 2.604 299 V HA 0.555 4.675 4.120 -0.000 0.000 0.305 299 V C -0.504 175.576 176.094 -0.023 0.000 1.043 299 V CA -0.918 61.368 62.300 -0.023 0.000 0.888 299 V CB 2.027 33.838 31.823 -0.020 0.000 0.995 299 V HN 0.258 nan 8.190 nan 0.000 0.429 300 D N 2.847 123.234 120.400 -0.022 0.000 2.411 300 D HA 0.118 4.758 4.640 -0.000 0.000 0.225 300 D C 1.053 177.342 176.300 -0.018 0.000 1.156 300 D CA -0.279 53.710 54.000 -0.019 0.000 0.874 300 D CB 0.553 41.340 40.800 -0.021 0.000 1.034 300 D HN 0.759 nan 8.370 nan 0.000 0.502 301 N N 2.058 120.749 118.700 -0.015 0.000 2.521 301 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 301 N C 0.753 176.254 175.510 -0.014 0.000 1.146 301 N CA 0.397 53.437 53.050 -0.015 0.000 0.893 301 N CB 0.141 38.619 38.487 -0.015 0.000 0.975 301 N HN 0.275 nan 8.380 nan 0.000 0.451 302 Q N -0.717 119.076 119.800 -0.012 0.000 2.113 302 Q HA 0.233 4.573 4.340 -0.000 0.000 0.225 302 Q C -0.435 175.559 176.000 -0.010 0.000 0.786 302 Q CA -0.461 55.336 55.803 -0.009 0.000 0.989 302 Q CB 0.162 28.900 28.738 -0.000 0.000 1.174 302 Q HN 0.161 nan 8.270 nan 0.000 0.470 303 V N 0.212 120.112 119.914 -0.023 0.000 2.843 303 V HA 0.313 4.433 4.120 -0.000 0.000 0.305 303 V C 0.347 176.420 176.094 -0.035 0.000 1.065 303 V CA -0.854 61.420 62.300 -0.044 0.000 1.116 303 V CB 1.056 32.838 31.823 -0.068 0.000 0.968 303 V HN 0.106 nan 8.190 nan 0.000 0.487 304 V N 2.792 122.683 119.914 -0.038 0.000 2.417 304 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 304 V C -0.370 175.705 176.094 -0.031 0.000 1.024 304 V CA -0.321 61.968 62.300 -0.018 0.000 0.861 304 V CB 1.623 33.457 31.823 0.017 0.000 0.985 304 V HN 1.042 nan 8.190 nan 0.000 0.436 305 D N 5.517 125.905 120.400 -0.021 0.000 2.443 305 D HA 0.470 5.110 4.640 -0.000 0.000 0.221 305 D C 0.018 176.318 176.300 -0.000 0.000 1.097 305 D CA -0.420 53.569 54.000 -0.019 0.000 0.865 305 D CB 0.470 41.259 40.800 -0.019 0.000 1.034 305 D HN 0.671 nan 8.370 nan 0.000 0.511 306 R N 1.937 122.444 120.500 0.011 0.000 2.837 306 R HA 0.726 5.066 4.340 -0.000 0.000 0.271 306 R C -2.795 173.525 176.300 0.033 0.000 0.993 306 R CA -2.057 54.057 56.100 0.024 0.000 0.931 306 R CB 0.226 30.548 30.300 0.036 0.000 1.206 306 R HN 0.059 nan 8.270 nan 0.000 0.474 307 P HA 0.101 nan 4.420 nan 0.000 0.263 307 P C -1.140 176.194 177.300 0.057 0.000 1.195 307 P CA -0.003 63.118 63.100 0.036 0.000 0.762 307 P CB 0.490 32.206 31.700 0.027 0.000 0.799 308 R N 2.200 122.742 120.500 0.069 0.000 2.621 308 R HA 0.424 4.764 4.340 -0.000 0.000 0.284 308 R C -0.911 175.421 176.300 0.053 0.000 0.998 308 R CA -1.243 54.920 56.100 0.104 0.000 0.895 308 R CB 1.503 31.931 30.300 0.213 0.000 1.195 308 R HN 0.316 nan 8.270 nan 0.000 0.450 309 L N 2.358 123.593 121.223 0.020 0.000 2.499 309 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 309 L C -0.672 176.131 176.870 -0.111 0.000 1.195 309 L CA 0.718 55.526 54.840 -0.053 0.000 0.882 309 L CB 0.743 42.749 42.059 -0.088 0.000 1.133 309 L HN 0.788 nan 8.230 nan 0.000 0.483 310 A N 5.481 128.252 122.820 -0.081 0.000 2.343 310 A HA 0.770 5.090 4.320 -0.000 0.000 0.308 310 A C -0.910 176.649 177.584 -0.041 0.000 1.092 310 A CA -0.529 51.475 52.037 -0.055 0.000 0.751 310 A CB 1.290 20.285 19.000 -0.007 0.000 1.203 310 A HN 0.588 nan 8.150 nan 0.000 0.452 311 V N 0.000 119.923 119.914 0.015 0.000 2.409 311 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 311 V CA 0.000 62.344 62.300 0.074 0.000 1.235 311 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556