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 1q5d_1_A DATA FIRST_RESID 16 DATA SEQUENCE DFKPFAPGYA EDPFPAIERL REATPIFYWD EGRSWVLTRY HDVSAVFRDE DATA SEQUENCE RFAVSREEWE SSAEYSSAIP ELSDMKKYGL FGLPPEDHAR VRKLVNPSFT DATA SEQUENCE SRAIDLLRAE IQRTVDQLLD ARSGQEEFDV VRDYAEGIPM RAISALLKVP DATA SEQUENCE AECDEKFRRF GSATARALGV GLVPRVDEET KTLVASVTEG LALLHGVLDE DATA SEQUENCE RRRNPLENDV LTMLLQAEAD GSRLSTKELV ALVGAIIAAG TDTTIYLIAF DATA SEQUENCE AVLNLLRSPE ALELVKAEPG LMRNALDEVL RFDNILRIGT VRFARQDLEY DATA SEQUENCE CGASIKKGEM VFLLIPSALR DGTVFSRPDV FDVRRDTSAS LAYGRGPHVC DATA SEQUENCE PGVSLARLEA EIAVGTIFRR FPEMKLKETP VFGYHPAFRN IESLNVILKP DATA SEQUENCE S 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.256 176.300 -0.074 0.000 2.045 16 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 16 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 17 F N 4.015 123.798 119.950 -0.278 0.000 2.434 17 F HA 0.465 4.994 4.527 0.003 0.000 0.355 17 F C -0.750 174.884 175.800 -0.276 0.000 1.115 17 F CA -0.512 57.289 58.000 -0.331 0.000 1.010 17 F CB 0.895 39.638 39.000 -0.428 0.000 1.234 17 F HN 0.115 nan 8.300 nan 0.000 0.439 18 K N 7.892 127.904 120.400 -0.646 0.000 2.679 18 K HA 0.270 4.592 4.320 0.003 0.000 0.188 18 K C -2.176 173.844 176.600 -0.966 0.000 1.055 18 K CA -1.434 54.495 56.287 -0.597 0.000 1.006 18 K CB 1.121 33.482 32.500 -0.231 0.000 1.317 18 K HN 0.281 nan 8.250 nan 0.000 0.584 19 P HA -0.061 nan 4.420 nan 0.000 0.242 19 P C 0.103 176.545 177.300 -1.429 0.000 1.197 19 P CA 0.664 62.399 63.100 -2.276 0.000 0.765 19 P CB 0.098 30.535 31.700 -2.104 0.000 0.936 20 F N -0.208 119.464 119.950 -0.463 0.000 2.678 20 F HA 0.377 4.905 4.527 0.003 0.000 0.305 20 F C 1.474 177.279 175.800 0.008 0.000 1.090 20 F CA -0.645 57.293 58.000 -0.103 0.000 1.272 20 F CB -0.207 38.750 39.000 -0.072 0.000 1.060 20 F HN -0.165 nan 8.300 nan 0.000 0.576 21 A N 1.503 124.338 122.820 0.025 0.000 2.498 21 A HA 0.308 4.629 4.320 0.003 0.000 0.239 21 A C -2.164 175.539 177.584 0.198 0.000 1.068 21 A CA -1.173 50.914 52.037 0.083 0.000 0.766 21 A CB -0.471 18.534 19.000 0.009 0.000 1.003 21 A HN -0.048 nan 8.150 nan 0.000 0.497 22 P HA 0.225 nan 4.420 nan 0.000 0.264 22 P C 1.135 178.491 177.300 0.094 0.000 1.183 22 P CA 1.809 65.040 63.100 0.217 0.000 0.763 22 P CB 0.578 32.382 31.700 0.173 0.000 0.807 23 G N 1.840 110.657 108.800 0.027 0.000 2.268 23 G HA2 -0.404 3.558 3.960 0.003 0.000 0.240 23 G HA3 -0.404 3.558 3.960 0.003 0.000 0.240 23 G C 0.968 175.798 174.900 -0.117 0.000 1.010 23 G CA 0.421 45.490 45.100 -0.051 0.000 0.618 23 G HN 0.546 nan 8.290 nan 0.000 0.516 24 Y N 1.702 121.890 120.300 -0.187 0.000 2.133 24 Y HA 0.183 4.735 4.550 0.003 0.000 0.287 24 Y C 2.986 178.668 175.900 -0.364 0.000 1.134 24 Y CA 2.803 60.748 58.100 -0.259 0.000 1.133 24 Y CB -0.554 37.756 38.460 -0.251 0.000 0.987 24 Y HN 0.504 nan 8.280 nan 0.000 0.502 25 A N 0.442 123.161 122.820 -0.168 0.000 1.892 25 A HA -0.331 3.990 4.320 0.003 0.000 0.218 25 A C 2.223 179.265 177.584 -0.903 0.000 1.188 25 A CA 2.192 54.003 52.037 -0.376 0.000 0.631 25 A CB -1.159 17.734 19.000 -0.178 0.000 0.822 25 A HN 0.697 nan 8.150 nan 0.000 0.447 26 E N -0.953 118.612 120.200 -1.057 0.000 2.118 26 E HA -0.221 4.131 4.350 0.003 0.000 0.195 26 E C -0.379 175.781 176.600 -0.733 0.000 0.992 26 E CA 1.413 57.039 56.400 -1.290 0.000 0.804 26 E CB 0.060 29.395 29.700 -0.609 0.000 0.741 26 E HN 0.452 nan 8.360 nan 0.000 0.458 27 D N -1.581 118.480 120.400 -0.565 0.000 2.634 27 D HA 0.088 4.729 4.640 0.003 0.000 0.236 27 D C -2.333 173.626 176.300 -0.568 0.000 1.323 27 D CA -1.179 52.567 54.000 -0.424 0.000 0.884 27 D CB 1.346 42.020 40.800 -0.212 0.000 1.496 27 D HN -0.053 nan 8.370 nan 0.000 0.525 28 P HA 0.085 nan 4.420 nan 0.000 0.249 28 P C 1.285 178.106 177.300 -0.798 0.000 1.229 28 P CA 0.026 62.379 63.100 -1.245 0.000 0.788 28 P CB -0.002 30.563 31.700 -1.891 0.000 1.072 29 F N 1.292 121.051 119.950 -0.319 0.000 2.113 29 F HA 0.014 4.542 4.527 0.003 0.000 0.297 29 F C -0.232 175.492 175.800 -0.127 0.000 1.103 29 F CA 1.123 58.997 58.000 -0.209 0.000 1.248 29 F CB -2.365 36.506 39.000 -0.215 0.000 0.999 29 F HN 0.054 nan 8.300 nan 0.000 0.475 30 P HA -0.204 nan 4.420 nan 0.000 0.215 30 P C 1.471 178.770 177.300 -0.001 0.000 1.153 30 P CA 2.183 65.292 63.100 0.015 0.000 0.853 30 P CB -0.185 31.513 31.700 -0.004 0.000 0.788 31 A N 0.142 122.945 122.820 -0.028 0.000 1.877 31 A HA -0.169 4.153 4.320 0.003 0.000 0.216 31 A C 2.164 179.766 177.584 0.030 0.000 1.186 31 A CA 1.841 53.885 52.037 0.012 0.000 0.620 31 A CB -1.661 17.378 19.000 0.065 0.000 0.822 31 A HN 0.316 nan 8.150 nan 0.000 0.443 32 I N -2.533 118.045 120.570 0.014 0.000 2.617 32 I HA -0.082 4.090 4.170 0.003 0.000 0.256 32 I C 2.063 178.198 176.117 0.029 0.000 1.167 32 I CA 1.939 63.251 61.300 0.021 0.000 1.469 32 I CB -0.571 37.427 38.000 -0.004 0.000 1.098 32 I HN 0.493 nan 8.210 nan 0.000 0.436 33 E N 2.170 122.397 120.200 0.045 0.000 2.051 33 E HA -0.241 4.110 4.350 0.003 0.000 0.192 33 E C 2.376 178.996 176.600 0.032 0.000 0.991 33 E CA 1.220 57.652 56.400 0.054 0.000 0.799 33 E CB -0.055 29.683 29.700 0.062 0.000 0.748 33 E HN 0.474 nan 8.360 nan 0.000 0.449 34 R N 0.134 120.644 120.500 0.017 0.000 2.103 34 R HA -0.171 4.171 4.340 0.003 0.000 0.242 34 R C 2.620 178.912 176.300 -0.012 0.000 1.142 34 R CA 1.601 57.702 56.100 0.002 0.000 0.960 34 R CB -0.424 29.871 30.300 -0.009 0.000 0.858 34 R HN 0.306 nan 8.270 nan 0.000 0.439 35 L N -0.147 121.058 121.223 -0.030 0.000 1.994 35 L HA -0.187 4.154 4.340 0.003 0.000 0.208 35 L C 2.827 179.710 176.870 0.022 0.000 1.071 35 L CA 1.403 56.209 54.840 -0.056 0.000 0.745 35 L CB -0.480 41.514 42.059 -0.110 0.000 0.892 35 L HN 0.189 nan 8.230 nan 0.000 0.431 36 R N 0.384 120.908 120.500 0.041 0.000 2.091 36 R HA -0.217 4.125 4.340 0.003 0.000 0.238 36 R C 2.133 178.471 176.300 0.062 0.000 1.136 36 R CA 1.878 58.016 56.100 0.064 0.000 0.959 36 R CB -0.100 30.241 30.300 0.069 0.000 0.856 36 R HN 0.397 nan 8.270 nan 0.000 0.437 37 E N -0.730 119.499 120.200 0.048 0.000 2.152 37 E HA -0.122 4.230 4.350 0.003 0.000 0.192 37 E C 1.759 178.383 176.600 0.040 0.000 0.983 37 E CA 0.971 57.397 56.400 0.044 0.000 0.818 37 E CB 0.051 29.773 29.700 0.037 0.000 0.758 37 E HN 0.476 nan 8.360 nan 0.000 0.467 38 A N 0.214 123.054 122.820 0.034 0.000 1.975 38 A HA 0.012 4.333 4.320 0.003 0.000 0.215 38 A C 1.264 178.881 177.584 0.055 0.000 1.170 38 A CA 1.026 53.082 52.037 0.033 0.000 0.656 38 A CB 0.491 19.498 19.000 0.012 0.000 0.821 38 A HN 0.177 nan 8.150 nan 0.000 0.449 39 T N -2.681 111.919 114.554 0.077 0.000 2.957 39 T HA 0.431 4.782 4.350 0.003 0.000 0.336 39 T C -2.748 172.029 174.700 0.128 0.000 1.462 39 T CA -0.592 61.575 62.100 0.111 0.000 1.073 39 T CB 1.977 70.937 68.868 0.154 0.000 1.319 39 T HN -0.092 nan 8.240 nan 0.000 0.485 40 P HA 0.324 nan 4.420 nan 0.000 0.235 40 P C 0.259 177.622 177.300 0.105 0.000 1.177 40 P CA 0.254 63.413 63.100 0.098 0.000 0.785 40 P CB 0.740 32.484 31.700 0.074 0.000 0.885 41 I N -0.503 120.163 120.570 0.159 0.000 2.787 41 I HA 0.441 4.613 4.170 0.003 0.000 0.294 41 I C -1.749 174.587 176.117 0.366 0.000 1.365 41 I CA -1.440 59.957 61.300 0.162 0.000 1.029 41 I CB 1.941 40.005 38.000 0.106 0.000 1.313 41 I HN -0.234 nan 8.210 nan 0.000 0.431 42 F N 5.180 125.307 119.950 0.294 0.000 2.668 42 F HA 0.521 5.049 4.527 0.003 0.000 0.309 42 F C -2.082 173.938 175.800 0.367 0.000 1.117 42 F CA -1.060 57.143 58.000 0.338 0.000 0.951 42 F CB 0.872 39.962 39.000 0.150 0.000 1.323 42 F HN 0.377 nan 8.300 nan 0.000 0.451 43 Y N 2.403 122.855 120.300 0.254 0.000 2.327 43 Y HA 0.368 4.920 4.550 0.003 0.000 0.336 43 Y C -1.019 175.040 175.900 0.264 0.000 1.035 43 Y CA -0.819 57.165 58.100 -0.194 0.000 1.165 43 Y CB 0.920 38.964 38.460 -0.693 0.000 1.181 43 Y HN 0.781 nan 8.280 nan 0.000 0.494 44 W N 9.185 130.255 121.300 -0.382 0.000 2.311 44 W HA 0.226 4.888 4.660 0.002 0.000 0.317 44 W C 0.570 177.026 176.519 -0.106 0.000 1.065 44 W CA -1.807 55.536 57.345 -0.003 0.000 1.364 44 W CB 0.168 29.644 29.460 0.027 0.000 1.233 44 W HN 0.800 nan 8.180 nan 0.000 0.409 45 D N 2.140 122.691 120.400 0.251 0.000 2.103 45 D HA -0.330 4.312 4.640 0.003 0.000 0.190 45 D C 1.355 177.542 176.300 -0.189 0.000 0.997 45 D CA 2.110 56.176 54.000 0.110 0.000 0.833 45 D CB -0.679 40.210 40.800 0.149 0.000 0.961 45 D HN 0.631 nan 8.370 nan 0.000 0.447 46 E N 0.413 120.384 120.200 -0.382 0.000 2.150 46 E HA -0.052 4.300 4.350 0.003 0.000 0.193 46 E C 2.184 178.272 176.600 -0.853 0.000 0.985 46 E CA 1.032 57.139 56.400 -0.488 0.000 0.814 46 E CB -0.438 29.080 29.700 -0.303 0.000 0.752 46 E HN 0.434 nan 8.360 nan 0.000 0.466 47 G N 0.302 108.055 108.800 -1.745 0.000 2.650 47 G HA2 -0.170 3.792 3.960 0.003 0.000 0.214 47 G HA3 -0.170 3.792 3.960 0.003 0.000 0.214 47 G C 0.342 174.932 174.900 -0.516 0.000 1.136 47 G CA 0.222 44.426 45.100 -1.493 0.000 0.789 47 G HN 0.235 nan 8.290 nan 0.000 0.536 48 R N -0.533 119.717 120.500 -0.417 0.000 3.333 48 R HA -0.179 4.163 4.340 0.003 0.000 0.256 48 R C -0.193 175.985 176.300 -0.203 0.000 1.010 48 R CA 0.678 56.694 56.100 -0.141 0.000 0.680 48 R CB -2.441 27.905 30.300 0.077 0.000 1.102 48 R HN 0.656 nan 8.270 nan 0.000 0.440 49 S N -2.539 112.769 115.700 -0.654 0.000 2.587 49 S HA 0.580 5.052 4.470 0.003 0.000 0.269 49 S C -0.752 173.438 174.600 -0.685 0.000 1.154 49 S CA -1.367 56.566 58.200 -0.445 0.000 0.824 49 S CB 1.006 64.183 63.200 -0.037 0.000 1.118 49 S HN 0.308 nan 8.310 nan 0.000 0.462 50 W N 0.697 121.857 121.300 -0.233 0.000 2.150 50 W HA 0.585 5.247 4.660 0.003 0.000 0.341 50 W C -0.322 176.019 176.519 -0.296 0.000 1.276 50 W CA -0.345 56.884 57.345 -0.194 0.000 1.238 50 W CB 0.798 30.232 29.460 -0.042 0.000 1.128 50 W HN 0.534 nan 8.180 nan 0.000 0.581 51 V N 3.901 123.648 119.914 -0.278 0.000 2.525 51 V HA 0.341 4.462 4.120 0.003 0.000 0.299 51 V C -0.376 175.449 176.094 -0.448 0.000 1.034 51 V CA -1.050 60.908 62.300 -0.571 0.000 0.863 51 V CB 1.196 32.192 31.823 -1.378 0.000 0.999 51 V HN 0.318 nan 8.190 nan 0.000 0.423 52 L N 4.342 125.395 121.223 -0.283 0.000 2.275 52 L HA 0.460 4.802 4.340 0.003 0.000 0.288 52 L C 1.330 178.115 176.870 -0.142 0.000 1.046 52 L CA -0.147 54.586 54.840 -0.179 0.000 0.805 52 L CB 1.950 43.896 42.059 -0.189 0.000 1.193 52 L HN 0.870 nan 8.230 nan 0.000 0.426 53 T N -1.128 113.395 114.554 -0.052 0.000 3.022 53 T HA 0.225 4.576 4.350 0.003 0.000 0.250 53 T C 0.825 175.549 174.700 0.040 0.000 1.060 53 T CA -0.151 61.945 62.100 -0.007 0.000 1.013 53 T CB 0.177 69.079 68.868 0.057 0.000 0.982 53 T HN 0.406 nan 8.240 nan 0.000 0.508 54 R N -0.280 120.253 120.500 0.054 0.000 2.589 54 R HA 0.486 4.827 4.340 0.003 0.000 0.293 54 R C 0.225 176.597 176.300 0.120 0.000 0.963 54 R CA -0.866 55.300 56.100 0.109 0.000 0.905 54 R CB 1.057 31.432 30.300 0.125 0.000 1.144 54 R HN 0.066 nan 8.270 nan 0.000 0.459 55 Y N 1.739 122.059 120.300 0.034 0.000 2.069 55 Y HA -0.367 4.184 4.550 0.003 0.000 0.278 55 Y C 1.754 177.620 175.900 -0.058 0.000 1.175 55 Y CA 2.276 60.360 58.100 -0.027 0.000 1.134 55 Y CB -0.054 38.329 38.460 -0.127 0.000 0.965 55 Y HN 0.710 nan 8.280 nan 0.000 0.498 56 H N -0.495 118.738 119.070 0.271 0.000 2.387 56 H HA -0.156 4.402 4.556 0.003 0.000 0.299 56 H C 1.858 177.220 175.328 0.057 0.000 1.090 56 H CA 1.581 57.736 56.048 0.179 0.000 1.332 56 H CB -0.051 29.804 29.762 0.155 0.000 1.386 56 H HN 0.452 nan 8.280 nan 0.000 0.516 57 D N -0.060 120.432 120.400 0.154 0.000 2.123 57 D HA -0.111 4.530 4.640 0.003 0.000 0.200 57 D C 2.316 178.613 176.300 -0.005 0.000 0.976 57 D CA 0.817 54.892 54.000 0.124 0.000 0.831 57 D CB -0.331 40.555 40.800 0.143 0.000 0.974 57 D HN 0.179 nan 8.370 nan 0.000 0.469 58 V N 1.221 121.081 119.914 -0.089 0.000 2.255 58 V HA -0.250 3.872 4.120 0.003 0.000 0.247 58 V C 2.720 178.735 176.094 -0.132 0.000 1.051 58 V CA 2.049 64.235 62.300 -0.190 0.000 1.018 58 V CB -0.633 31.093 31.823 -0.163 0.000 0.641 58 V HN 0.207 nan 8.190 nan 0.000 0.445 59 S N -0.256 115.343 115.700 -0.170 0.000 2.368 59 S HA -0.200 4.272 4.470 0.003 0.000 0.225 59 S C 2.111 176.757 174.600 0.076 0.000 1.030 59 S CA 1.723 59.886 58.200 -0.063 0.000 0.999 59 S CB -0.365 62.633 63.200 -0.337 0.000 0.844 59 S HN 0.615 nan 8.310 nan 0.000 0.459 60 A N 0.814 123.666 122.820 0.054 0.000 1.902 60 A HA -0.011 4.311 4.320 0.003 0.000 0.217 60 A C 2.365 179.976 177.584 0.045 0.000 1.181 60 A CA 1.822 53.916 52.037 0.096 0.000 0.623 60 A CB -1.123 17.966 19.000 0.149 0.000 0.818 60 A HN 0.470 nan 8.150 nan 0.000 0.443 61 V N -1.201 118.638 119.914 -0.125 0.000 2.407 61 V HA -0.252 3.870 4.120 0.003 0.000 0.248 61 V C 2.268 178.215 176.094 -0.246 0.000 1.055 61 V CA 1.974 64.041 62.300 -0.388 0.000 1.049 61 V CB -1.014 30.297 31.823 -0.852 0.000 0.662 61 V HN 0.549 nan 8.190 nan 0.000 0.455 62 F N 0.219 120.065 119.950 -0.174 0.000 2.154 62 F HA -0.169 4.359 4.527 0.003 0.000 0.301 62 F C 2.206 177.987 175.800 -0.032 0.000 1.087 62 F CA 1.485 59.419 58.000 -0.110 0.000 1.274 62 F CB -0.114 38.833 39.000 -0.088 0.000 1.009 62 F HN 0.042 nan 8.300 nan 0.000 0.485 63 R N -0.101 120.506 120.500 0.177 0.000 2.552 63 R HA 0.110 4.451 4.340 0.003 0.000 0.314 63 R C -0.529 175.849 176.300 0.129 0.000 1.041 63 R CA 0.070 56.256 56.100 0.143 0.000 1.076 63 R CB -0.599 29.777 30.300 0.127 0.000 1.290 63 R HN 0.083 nan 8.270 nan 0.000 0.563 64 D N 0.588 121.071 120.400 0.137 0.000 2.427 64 D HA 0.093 4.735 4.640 0.003 0.000 0.226 64 D C 0.316 176.733 176.300 0.195 0.000 1.076 64 D CA -0.208 53.911 54.000 0.199 0.000 0.849 64 D CB 1.195 42.187 40.800 0.320 0.000 1.052 64 D HN -0.115 nan 8.370 nan 0.000 0.515 65 E N 1.869 122.143 120.200 0.123 0.000 2.409 65 E HA -0.067 4.285 4.350 0.003 0.000 0.198 65 E C 1.610 178.228 176.600 0.031 0.000 1.024 65 E CA 0.609 57.057 56.400 0.081 0.000 0.861 65 E CB 0.210 29.948 29.700 0.063 0.000 0.788 65 E HN 0.402 nan 8.360 nan 0.000 0.521 66 R N -0.603 119.895 120.500 -0.004 0.000 2.189 66 R HA -0.028 4.314 4.340 0.003 0.000 0.223 66 R C -0.187 175.881 176.300 -0.387 0.000 1.092 66 R CA 0.493 56.468 56.100 -0.209 0.000 0.989 66 R CB 0.029 30.141 30.300 -0.314 0.000 0.876 66 R HN 0.075 nan 8.270 nan 0.000 0.457 67 F N 0.425 120.330 119.950 -0.075 0.000 2.388 67 F HA 0.407 4.936 4.527 0.003 0.000 0.358 67 F C 0.390 176.131 175.800 -0.098 0.000 1.122 67 F CA -1.015 56.912 58.000 -0.121 0.000 1.056 67 F CB 1.266 40.131 39.000 -0.225 0.000 1.155 67 F HN -0.086 nan 8.300 nan 0.000 0.461 68 A N 2.760 125.631 122.820 0.084 0.000 2.279 68 A HA 0.614 4.935 4.320 0.003 0.000 0.303 68 A C 0.622 178.234 177.584 0.046 0.000 1.108 68 A CA -0.478 51.596 52.037 0.061 0.000 0.830 68 A CB 0.924 19.964 19.000 0.067 0.000 1.106 68 A HN 0.636 nan 8.150 nan 0.000 0.493 69 V N 0.990 120.873 119.914 -0.053 0.000 2.685 69 V HA -0.018 4.104 4.120 0.003 0.000 0.244 69 V C 1.604 177.689 176.094 -0.015 0.000 1.054 69 V CA 1.554 63.744 62.300 -0.182 0.000 1.076 69 V CB -0.311 31.199 31.823 -0.522 0.000 0.725 69 V HN 0.919 nan 8.190 nan 0.000 0.467 70 S N 0.633 116.333 115.700 0.001 0.000 2.544 70 S HA -0.019 4.453 4.470 0.003 0.000 0.290 70 S C 1.196 175.666 174.600 -0.217 0.000 1.276 70 S CA -0.262 57.924 58.200 -0.024 0.000 1.075 70 S CB 0.417 63.614 63.200 -0.006 0.000 0.849 70 S HN 0.351 nan 8.310 nan 0.000 0.494 71 R N 3.346 123.701 120.500 -0.240 0.000 2.285 71 R HA 0.050 4.391 4.340 0.003 0.000 0.213 71 R C 1.830 177.920 176.300 -0.350 0.000 1.068 71 R CA 1.277 57.043 56.100 -0.557 0.000 1.004 71 R CB -0.234 29.927 30.300 -0.231 0.000 0.873 71 R HN 0.784 nan 8.270 nan 0.000 0.467 72 E N 0.356 120.458 120.200 -0.163 0.000 2.478 72 E HA -0.102 4.249 4.350 0.003 0.000 0.198 72 E C 0.828 177.365 176.600 -0.106 0.000 1.046 72 E CA 0.407 56.758 56.400 -0.081 0.000 0.870 72 E CB 0.173 29.848 29.700 -0.042 0.000 0.818 72 E HN 0.354 nan 8.360 nan 0.000 0.527 73 E N -0.110 119.975 120.200 -0.191 0.000 2.478 73 E HA -0.066 4.285 4.350 0.003 0.000 0.194 73 E C 0.220 176.775 176.600 -0.075 0.000 1.045 73 E CA 0.036 56.369 56.400 -0.112 0.000 0.868 73 E CB 0.061 29.729 29.700 -0.054 0.000 0.885 73 E HN 0.190 nan 8.360 nan 0.000 0.505 74 W N 3.472 124.458 121.300 -0.523 0.000 2.158 74 W HA -0.023 4.638 4.660 0.003 0.000 0.339 74 W C 1.456 177.893 176.519 -0.138 0.000 1.294 74 W CA -0.507 56.615 57.345 -0.373 0.000 1.231 74 W CB 0.660 29.768 29.460 -0.587 0.000 1.143 74 W HN 0.034 nan 8.180 nan 0.000 0.571 75 E N 0.689 120.804 120.200 -0.142 0.000 2.268 75 E HA -0.119 4.232 4.350 0.003 0.000 0.195 75 E C 1.026 177.309 176.600 -0.528 0.000 0.995 75 E CA 1.292 57.527 56.400 -0.275 0.000 0.836 75 E CB -0.184 29.416 29.700 -0.167 0.000 0.763 75 E HN 0.216 nan 8.360 nan 0.000 0.491 76 S N 0.539 115.554 115.700 -1.142 0.000 2.561 76 S HA 0.094 4.565 4.470 0.003 0.000 0.245 76 S C 1.177 175.456 174.600 -0.535 0.000 1.001 76 S CA 0.070 57.651 58.200 -1.032 0.000 1.002 76 S CB 0.487 62.676 63.200 -1.685 0.000 0.805 76 S HN 0.303 nan 8.310 nan 0.000 0.458 77 S N 2.721 118.284 115.700 -0.228 0.000 2.365 77 S HA -0.210 4.262 4.470 0.003 0.000 0.225 77 S C 2.175 176.800 174.600 0.041 0.000 1.039 77 S CA 1.554 59.777 58.200 0.039 0.000 1.033 77 S CB -0.342 62.862 63.200 0.006 0.000 0.887 77 S HN 0.663 nan 8.310 nan 0.000 0.447 78 A N 1.940 124.734 122.820 -0.045 0.000 1.865 78 A HA -0.159 4.162 4.320 0.003 0.000 0.217 78 A C 2.200 179.771 177.584 -0.022 0.000 1.191 78 A CA 1.968 53.983 52.037 -0.036 0.000 0.623 78 A CB -1.091 17.873 19.000 -0.060 0.000 0.826 78 A HN 0.716 nan 8.150 nan 0.000 0.444 79 E N -1.132 119.041 120.200 -0.045 0.000 2.085 79 E HA -0.247 4.105 4.350 0.003 0.000 0.194 79 E C 1.837 178.484 176.600 0.078 0.000 0.994 79 E CA 1.851 58.242 56.400 -0.016 0.000 0.801 79 E CB -0.443 29.215 29.700 -0.070 0.000 0.743 79 E HN 0.672 nan 8.360 nan 0.000 0.453 80 Y N 1.314 121.627 120.300 0.022 0.000 2.184 80 Y HA -0.080 4.472 4.550 0.003 0.000 0.290 80 Y C 2.650 178.590 175.900 0.068 0.000 1.129 80 Y CA 1.938 60.110 58.100 0.121 0.000 1.144 80 Y CB -0.523 38.109 38.460 0.286 0.000 0.995 80 Y HN -0.019 nan 8.280 nan 0.000 0.513 81 S N -0.445 115.232 115.700 -0.038 0.000 2.399 81 S HA -0.186 4.286 4.470 0.003 0.000 0.231 81 S C 2.158 176.679 174.600 -0.131 0.000 1.022 81 S CA 1.391 59.512 58.200 -0.132 0.000 0.983 81 S CB -0.613 62.565 63.200 -0.037 0.000 0.803 81 S HN 0.698 nan 8.310 nan 0.000 0.480 82 S N 1.475 117.126 115.700 -0.081 0.000 2.461 82 S HA 0.314 4.785 4.470 0.003 0.000 0.228 82 S C 0.850 175.407 174.600 -0.072 0.000 1.005 82 S CA 0.255 58.418 58.200 -0.062 0.000 0.942 82 S CB -0.319 62.859 63.200 -0.037 0.000 0.776 82 S HN 0.446 nan 8.310 nan 0.000 0.514 83 A N 2.635 125.397 122.820 -0.098 0.000 2.440 83 A HA 0.521 4.843 4.320 0.003 0.000 0.251 83 A C 0.799 178.316 177.584 -0.112 0.000 1.089 83 A CA -0.494 51.494 52.037 -0.082 0.000 0.779 83 A CB -0.559 18.414 19.000 -0.046 0.000 1.022 83 A HN 0.716 nan 8.150 nan 0.000 0.492 84 I N 1.643 122.178 120.570 -0.058 0.000 7.277 84 I HA -0.182 3.990 4.170 0.003 0.000 0.126 84 I C -1.830 174.258 176.117 -0.049 0.000 1.720 84 I CA 0.326 61.600 61.300 -0.042 0.000 2.268 84 I CB -1.961 36.019 38.000 -0.034 0.000 3.404 84 I HN 0.461 nan 8.210 nan 0.000 0.234 85 P HA -0.112 nan 4.420 nan 0.000 0.225 85 P C 1.341 178.640 177.300 -0.003 0.000 1.148 85 P CA 1.261 64.345 63.100 -0.026 0.000 0.779 85 P CB 0.364 32.055 31.700 -0.016 0.000 0.780 86 E N -0.907 119.299 120.200 0.010 0.000 2.338 86 E HA -0.053 4.299 4.350 0.003 0.000 0.197 86 E C 1.376 178.007 176.600 0.053 0.000 1.007 86 E CA 0.758 57.179 56.400 0.035 0.000 0.849 86 E CB -0.576 29.153 29.700 0.049 0.000 0.774 86 E HN 0.287 nan 8.360 nan 0.000 0.506 87 L N -0.443 120.798 121.223 0.029 0.000 2.728 87 L HA 0.195 4.536 4.340 0.003 0.000 0.238 87 L C 1.847 178.727 176.870 0.016 0.000 1.143 87 L CA -0.107 54.756 54.840 0.038 0.000 0.937 87 L CB 0.217 42.288 42.059 0.020 0.000 1.225 87 L HN 0.077 nan 8.230 nan 0.000 0.507 88 S N 0.628 116.329 115.700 0.002 0.000 2.359 88 S HA -0.225 4.247 4.470 0.003 0.000 0.224 88 S C 1.536 176.157 174.600 0.036 0.000 1.035 88 S CA 1.984 60.177 58.200 -0.011 0.000 1.018 88 S CB 0.039 63.237 63.200 -0.003 0.000 0.876 88 S HN 0.434 nan 8.310 nan 0.000 0.448 89 D N 0.758 121.225 120.400 0.111 0.000 2.104 89 D HA -0.111 4.531 4.640 0.003 0.000 0.194 89 D C 1.912 178.345 176.300 0.222 0.000 0.994 89 D CA 1.166 55.314 54.000 0.246 0.000 0.830 89 D CB -0.400 40.543 40.800 0.238 0.000 0.959 89 D HN 0.438 nan 8.370 nan 0.000 0.452 90 M N 0.179 119.869 119.600 0.150 0.000 2.213 90 M HA -0.170 4.312 4.480 0.003 0.000 0.263 90 M C 1.631 177.993 176.300 0.104 0.000 1.062 90 M CA 1.421 56.803 55.300 0.136 0.000 1.105 90 M CB 0.146 32.820 32.600 0.123 0.000 1.385 90 M HN -0.133 nan 8.290 nan 0.000 0.417 91 K N 0.320 120.762 120.400 0.071 0.000 2.103 91 K HA -0.141 4.181 4.320 0.003 0.000 0.204 91 K C 1.940 178.560 176.600 0.032 0.000 1.052 91 K CA 1.602 57.938 56.287 0.082 0.000 0.945 91 K CB 0.005 32.527 32.500 0.037 0.000 0.722 91 K HN 0.520 nan 8.250 nan 0.000 0.443 92 K N -0.677 119.666 120.400 -0.095 0.000 2.202 92 K HA -0.019 4.302 4.320 0.003 0.000 0.201 92 K C 1.180 177.546 176.600 -0.390 0.000 1.051 92 K CA 0.812 56.917 56.287 -0.304 0.000 0.977 92 K CB -0.010 32.168 32.500 -0.536 0.000 0.792 92 K HN 0.114 nan 8.250 nan 0.000 0.469 93 Y N 2.163 122.512 120.300 0.081 0.000 2.457 93 Y HA 0.283 4.835 4.550 0.003 0.000 0.263 93 Y C 1.430 177.383 175.900 0.089 0.000 1.164 93 Y CA -0.514 57.634 58.100 0.080 0.000 1.274 93 Y CB 0.529 39.027 38.460 0.062 0.000 1.097 93 Y HN 0.136 nan 8.280 nan 0.000 0.523 94 G N -0.058 108.847 108.800 0.175 0.000 2.621 94 G HA2 0.206 4.168 3.960 0.003 0.000 0.271 94 G HA3 0.206 4.168 3.960 0.003 0.000 0.271 94 G C 0.794 175.792 174.900 0.163 0.000 1.236 94 G CA -0.488 44.694 45.100 0.136 0.000 0.958 94 G HN 0.244 nan 8.290 nan 0.000 0.512 95 L N -0.828 120.472 121.223 0.128 0.000 2.201 95 L HA 0.012 4.354 4.340 0.003 0.000 0.212 95 L C 2.387 179.552 176.870 0.492 0.000 1.105 95 L CA 0.958 55.971 54.840 0.288 0.000 0.775 95 L CB -0.239 41.942 42.059 0.204 0.000 0.913 95 L HN 0.520 nan 8.230 nan 0.000 0.440 96 F N -1.102 118.971 119.950 0.205 0.000 2.710 96 F HA 0.025 4.554 4.527 0.003 0.000 0.298 96 F C 2.156 178.005 175.800 0.083 0.000 1.137 96 F CA 0.204 58.274 58.000 0.116 0.000 1.444 96 F CB 0.063 39.101 39.000 0.063 0.000 1.111 96 F HN 0.111 nan 8.300 nan 0.000 0.580 97 G N 0.039 109.003 108.800 0.272 0.000 2.743 97 G HA2 0.171 4.133 3.960 0.003 0.000 0.206 97 G HA3 0.171 4.133 3.960 0.003 0.000 0.206 97 G C 0.591 175.556 174.900 0.110 0.000 1.115 97 G CA -0.266 44.919 45.100 0.142 0.000 0.782 97 G HN -0.010 nan 8.290 nan 0.000 0.524 98 L N 2.005 123.328 121.223 0.166 0.000 2.485 98 L HA 0.197 4.538 4.340 0.003 0.000 0.275 98 L C -1.901 175.062 176.870 0.155 0.000 1.207 98 L CA -1.461 53.477 54.840 0.163 0.000 0.855 98 L CB 0.534 42.726 42.059 0.222 0.000 1.114 98 L HN 0.002 nan 8.230 nan 0.000 0.485 99 P HA 0.075 nan 4.420 nan 0.000 0.269 99 P C -2.072 175.313 177.300 0.140 0.000 1.215 99 P CA -1.109 62.055 63.100 0.107 0.000 0.780 99 P CB 0.100 31.850 31.700 0.083 0.000 0.898 100 P HA -0.232 nan 4.420 nan 0.000 0.216 100 P C 1.095 178.486 177.300 0.152 0.000 1.157 100 P CA 1.706 64.894 63.100 0.146 0.000 0.880 100 P CB -0.036 31.729 31.700 0.107 0.000 0.791 101 E N -0.549 119.716 120.200 0.110 0.000 2.077 101 E HA -0.174 4.178 4.350 0.003 0.000 0.193 101 E C 1.806 178.460 176.600 0.089 0.000 0.989 101 E CA 1.332 57.785 56.400 0.088 0.000 0.800 101 E CB -0.911 28.829 29.700 0.068 0.000 0.746 101 E HN 0.346 nan 8.360 nan 0.000 0.452 102 D N -0.379 120.085 120.400 0.107 0.000 2.144 102 D HA -0.158 4.483 4.640 0.003 0.000 0.200 102 D C 1.872 178.238 176.300 0.109 0.000 0.978 102 D CA 0.978 55.040 54.000 0.104 0.000 0.833 102 D CB -0.324 40.550 40.800 0.123 0.000 0.961 102 D HN 0.334 nan 8.370 nan 0.000 0.470 103 H N 1.359 120.463 119.070 0.058 0.000 2.319 103 H HA -0.084 4.474 4.556 0.003 0.000 0.299 103 H C 1.858 177.182 175.328 -0.007 0.000 1.092 103 H CA 1.799 57.865 56.048 0.030 0.000 1.302 103 H CB 0.186 29.962 29.762 0.022 0.000 1.373 103 H HN 0.045 nan 8.280 nan 0.000 0.497 104 A N 1.544 124.344 122.820 -0.034 0.000 1.933 104 A HA -0.180 4.142 4.320 0.003 0.000 0.218 104 A C 2.632 180.156 177.584 -0.100 0.000 1.175 104 A CA 1.513 53.496 52.037 -0.090 0.000 0.628 104 A CB -0.715 18.302 19.000 0.029 0.000 0.814 104 A HN 0.521 nan 8.150 nan 0.000 0.444 105 R N -0.273 120.201 120.500 -0.044 0.000 2.070 105 R HA -0.112 4.230 4.340 0.003 0.000 0.233 105 R C 1.925 178.196 176.300 -0.049 0.000 1.137 105 R CA 2.029 58.113 56.100 -0.026 0.000 0.945 105 R CB -0.542 29.762 30.300 0.007 0.000 0.845 105 R HN 0.266 nan 8.270 nan 0.000 0.430 106 V N 1.576 121.450 119.914 -0.065 0.000 2.287 106 V HA -0.256 3.866 4.120 0.003 0.000 0.248 106 V C 2.606 178.639 176.094 -0.102 0.000 1.053 106 V CA 1.845 64.108 62.300 -0.063 0.000 1.027 106 V CB -0.633 31.166 31.823 -0.040 0.000 0.646 106 V HN 0.349 nan 8.190 nan 0.000 0.447 107 R N 0.385 120.752 120.500 -0.221 0.000 2.081 107 R HA -0.167 4.175 4.340 0.003 0.000 0.235 107 R C 2.300 178.547 176.300 -0.088 0.000 1.131 107 R CA 1.750 57.732 56.100 -0.197 0.000 0.960 107 R CB -0.712 29.383 30.300 -0.343 0.000 0.856 107 R HN 0.556 nan 8.270 nan 0.000 0.436 108 K N 0.649 121.002 120.400 -0.079 0.000 2.103 108 K HA -0.144 4.178 4.320 0.003 0.000 0.207 108 K C 2.057 178.650 176.600 -0.012 0.000 1.048 108 K CA 1.023 57.290 56.287 -0.033 0.000 0.930 108 K CB -0.196 32.289 32.500 -0.025 0.000 0.716 108 K HN 0.004 nan 8.250 nan 0.000 0.444 109 L N 0.209 121.424 121.223 -0.013 0.000 2.056 109 L HA -0.082 4.260 4.340 0.003 0.000 0.207 109 L C 2.036 178.920 176.870 0.023 0.000 1.078 109 L CA 1.379 56.221 54.840 0.003 0.000 0.749 109 L CB -0.257 41.803 42.059 0.002 0.000 0.901 109 L HN 0.101 nan 8.230 nan 0.000 0.433 110 V N -0.917 119.022 119.914 0.042 0.000 3.307 110 V HA -0.031 4.090 4.120 0.003 0.000 0.253 110 V C 2.075 178.275 176.094 0.177 0.000 1.149 110 V CA 0.753 63.119 62.300 0.110 0.000 1.112 110 V CB -0.369 31.547 31.823 0.154 0.000 0.777 110 V HN 0.491 nan 8.190 nan 0.000 0.464 111 N N 1.448 120.215 118.700 0.112 0.000 2.094 111 N HA -0.122 4.619 4.740 0.003 0.000 0.191 111 N C -0.662 174.927 175.510 0.132 0.000 1.023 111 N CA 2.224 55.350 53.050 0.126 0.000 0.857 111 N CB -1.696 36.819 38.487 0.047 0.000 1.013 111 N HN 0.429 nan 8.380 nan 0.000 0.426 112 P HA -0.013 nan 4.420 nan 0.000 0.218 112 P C 1.108 178.418 177.300 0.016 0.000 1.148 112 P CA 1.144 64.267 63.100 0.037 0.000 0.822 112 P CB 0.027 31.736 31.700 0.015 0.000 0.784 113 S N -2.142 113.558 115.700 0.000 0.000 2.515 113 S HA 0.027 4.498 4.470 0.003 0.000 0.231 113 S C 0.956 175.387 174.600 -0.282 0.000 0.987 113 S CA 0.787 58.897 58.200 -0.150 0.000 0.936 113 S CB -0.734 62.328 63.200 -0.229 0.000 0.766 113 S HN 0.173 nan 8.310 nan 0.000 0.528 114 F N 1.646 121.586 119.950 -0.017 0.000 2.661 114 F HA 0.167 4.695 4.527 0.002 0.000 0.306 114 F C 1.409 177.195 175.800 -0.022 0.000 1.094 114 F CA -0.478 57.511 58.000 -0.018 0.000 1.254 114 F CB -0.063 38.928 39.000 -0.015 0.000 1.040 114 F HN 0.028 nan 8.300 nan 0.000 0.562 115 T N -2.791 111.825 114.554 0.104 0.000 2.855 115 T HA 0.010 4.362 4.350 0.003 0.000 0.314 115 T C 1.582 176.303 174.700 0.035 0.000 1.077 115 T CA -0.091 62.043 62.100 0.057 0.000 1.095 115 T CB 1.295 70.180 68.868 0.028 0.000 0.987 115 T HN 0.055 nan 8.240 nan 0.000 0.546 116 S N 0.238 115.951 115.700 0.021 0.000 2.387 116 S HA -0.150 4.322 4.470 0.003 0.000 0.230 116 S C 2.079 176.681 174.600 0.003 0.000 1.035 116 S CA 1.250 59.457 58.200 0.010 0.000 1.014 116 S CB -0.476 62.726 63.200 0.003 0.000 0.836 116 S HN 0.745 nan 8.310 nan 0.000 0.466 117 R N 0.890 121.390 120.500 -0.000 0.000 2.066 117 R HA -0.064 4.278 4.340 0.003 0.000 0.232 117 R C 2.444 178.734 176.300 -0.017 0.000 1.131 117 R CA 1.375 57.471 56.100 -0.007 0.000 0.955 117 R CB -0.504 29.793 30.300 -0.006 0.000 0.851 117 R HN 0.397 nan 8.270 nan 0.000 0.432 118 A N 1.353 124.159 122.820 -0.023 0.000 1.902 118 A HA -0.157 4.165 4.320 0.003 0.000 0.217 118 A C 2.013 179.560 177.584 -0.062 0.000 1.181 118 A CA 1.652 53.660 52.037 -0.049 0.000 0.623 118 A CB -0.506 18.453 19.000 -0.068 0.000 0.818 118 A HN 0.535 nan 8.150 nan 0.000 0.443 119 I N -2.581 117.961 120.570 -0.048 0.000 3.564 119 I HA 0.113 4.284 4.170 0.003 0.000 0.294 119 I C 1.294 177.396 176.117 -0.024 0.000 1.289 119 I CA 1.468 62.740 61.300 -0.046 0.000 1.325 119 I CB -0.400 37.590 38.000 -0.017 0.000 1.039 119 I HN 0.142 nan 8.210 nan 0.000 0.474 120 D N 1.590 121.979 120.400 -0.017 0.000 2.182 120 D HA -0.179 4.463 4.640 0.003 0.000 0.201 120 D C 2.010 178.302 176.300 -0.013 0.000 0.986 120 D CA 1.419 55.413 54.000 -0.010 0.000 0.847 120 D CB -0.110 40.686 40.800 -0.007 0.000 0.942 120 D HN 0.509 nan 8.370 nan 0.000 0.467 121 L N -0.111 121.099 121.223 -0.022 0.000 2.265 121 L HA -0.116 4.226 4.340 0.003 0.000 0.215 121 L C 2.073 178.932 176.870 -0.019 0.000 1.117 121 L CA 0.470 55.296 54.840 -0.022 0.000 0.782 121 L CB -0.449 41.591 42.059 -0.032 0.000 0.914 121 L HN 0.208 nan 8.230 nan 0.000 0.441 122 L N -0.496 120.715 121.223 -0.021 0.000 2.552 122 L HA -0.064 4.278 4.340 0.003 0.000 0.227 122 L C 2.636 179.504 176.870 -0.004 0.000 1.146 122 L CA 0.296 55.127 54.840 -0.015 0.000 0.858 122 L CB -0.500 41.548 42.059 -0.018 0.000 0.969 122 L HN 0.270 nan 8.230 nan 0.000 0.451 123 R N 1.040 121.540 120.500 -0.001 0.000 2.103 123 R HA -0.218 4.124 4.340 0.003 0.000 0.242 123 R C 2.366 178.672 176.300 0.010 0.000 1.142 123 R CA 1.724 57.829 56.100 0.007 0.000 0.960 123 R CB -0.163 30.142 30.300 0.008 0.000 0.858 123 R HN 0.355 nan 8.270 nan 0.000 0.439 124 A N 0.506 123.330 122.820 0.007 0.000 1.873 124 A HA -0.204 4.117 4.320 0.003 0.000 0.215 124 A C 2.004 179.594 177.584 0.011 0.000 1.186 124 A CA 1.725 53.767 52.037 0.009 0.000 0.616 124 A CB -0.560 18.443 19.000 0.005 0.000 0.823 124 A HN 0.480 nan 8.150 nan 0.000 0.442 125 E N 0.309 120.513 120.200 0.007 0.000 2.072 125 E HA -0.125 4.227 4.350 0.003 0.000 0.191 125 E C 1.673 178.279 176.600 0.010 0.000 0.985 125 E CA 1.402 57.807 56.400 0.008 0.000 0.801 125 E CB -0.420 29.282 29.700 0.003 0.000 0.750 125 E HN 0.638 nan 8.360 nan 0.000 0.452 126 I N 0.276 120.851 120.570 0.008 0.000 2.179 126 I HA -0.276 3.895 4.170 0.003 0.000 0.242 126 I C 2.541 178.668 176.117 0.017 0.000 1.088 126 I CA 1.373 62.676 61.300 0.006 0.000 1.357 126 I CB -0.342 37.661 38.000 0.006 0.000 1.051 126 I HN 0.212 nan 8.210 nan 0.000 0.409 127 Q N 1.317 121.132 119.800 0.026 0.000 2.061 127 Q HA -0.254 4.088 4.340 0.003 0.000 0.204 127 Q C 2.218 178.245 176.000 0.045 0.000 0.984 127 Q CA 1.825 57.652 55.803 0.040 0.000 0.846 127 Q CB -0.284 28.475 28.738 0.035 0.000 0.902 127 Q HN 0.274 nan 8.270 nan 0.000 0.421 128 R N -0.998 119.522 120.500 0.034 0.000 2.112 128 R HA -0.172 4.170 4.340 0.003 0.000 0.242 128 R C 2.032 178.359 176.300 0.044 0.000 1.137 128 R CA 2.233 58.355 56.100 0.036 0.000 0.944 128 R CB -0.627 29.688 30.300 0.026 0.000 0.857 128 R HN 0.345 nan 8.270 nan 0.000 0.435 129 T N 0.103 114.678 114.554 0.035 0.000 2.708 129 T HA -0.110 4.242 4.350 0.003 0.000 0.266 129 T C 1.837 176.572 174.700 0.057 0.000 1.037 129 T CA 1.464 63.584 62.100 0.034 0.000 1.146 129 T CB -0.241 68.632 68.868 0.008 0.000 0.865 129 T HN 0.054 nan 8.240 nan 0.000 0.435 130 V N 2.139 122.087 119.914 0.057 0.000 2.332 130 V HA -0.204 3.917 4.120 0.003 0.000 0.248 130 V C 2.364 178.583 176.094 0.210 0.000 1.055 130 V CA 1.823 64.202 62.300 0.132 0.000 1.038 130 V CB -0.587 31.306 31.823 0.117 0.000 0.651 130 V HN 0.453 nan 8.190 nan 0.000 0.450 131 D N -0.104 120.375 120.400 0.133 0.000 2.097 131 D HA -0.210 4.431 4.640 0.003 0.000 0.195 131 D C 2.324 178.694 176.300 0.116 0.000 0.989 131 D CA 1.796 55.864 54.000 0.114 0.000 0.827 131 D CB -0.381 40.462 40.800 0.072 0.000 0.966 131 D HN 0.750 nan 8.370 nan 0.000 0.456 132 Q N 0.413 120.274 119.800 0.102 0.000 2.167 132 Q HA -0.071 4.270 4.340 0.003 0.000 0.202 132 Q C 2.308 178.383 176.000 0.125 0.000 0.970 132 Q CA 0.830 56.689 55.803 0.093 0.000 0.855 132 Q CB -0.475 28.304 28.738 0.068 0.000 0.911 132 Q HN 0.261 nan 8.270 nan 0.000 0.438 133 L N 0.451 121.777 121.223 0.171 0.000 2.056 133 L HA -0.147 4.195 4.340 0.003 0.000 0.207 133 L C 2.489 179.531 176.870 0.287 0.000 1.078 133 L CA 0.970 55.957 54.840 0.245 0.000 0.749 133 L CB -0.333 41.920 42.059 0.324 0.000 0.901 133 L HN 0.262 nan 8.230 nan 0.000 0.433 134 L N -0.684 120.687 121.223 0.248 0.000 2.109 134 L HA -0.187 4.155 4.340 0.003 0.000 0.207 134 L C 2.178 179.100 176.870 0.086 0.000 1.086 134 L CA 0.885 55.788 54.840 0.105 0.000 0.760 134 L CB -0.504 41.619 42.059 0.108 0.000 0.910 134 L HN 0.261 nan 8.230 nan 0.000 0.437 135 D N 0.276 120.740 120.400 0.106 0.000 2.117 135 D HA -0.140 4.502 4.640 0.003 0.000 0.198 135 D C 2.231 178.580 176.300 0.080 0.000 0.982 135 D CA 1.439 55.488 54.000 0.082 0.000 0.828 135 D CB -0.035 40.806 40.800 0.069 0.000 0.967 135 D HN 0.273 nan 8.370 nan 0.000 0.464 136 A N 0.249 123.129 122.820 0.100 0.000 2.019 136 A HA -0.117 4.205 4.320 0.003 0.000 0.219 136 A C 1.952 179.601 177.584 0.108 0.000 1.164 136 A CA 1.269 53.363 52.037 0.095 0.000 0.644 136 A CB -0.020 19.039 19.000 0.097 0.000 0.805 136 A HN 0.124 nan 8.150 nan 0.000 0.449 137 R N -1.517 119.076 120.500 0.156 0.000 2.555 137 R HA 0.046 4.388 4.340 0.003 0.000 0.312 137 R C 1.759 178.150 176.300 0.152 0.000 0.938 137 R CA 0.812 57.036 56.100 0.207 0.000 1.112 137 R CB 0.053 30.550 30.300 0.329 0.000 1.535 137 R HN 0.578 nan 8.270 nan 0.000 0.525 138 S N 0.124 115.798 115.700 -0.043 0.000 2.500 138 S HA -0.079 4.392 4.470 0.003 0.000 0.239 138 S C 1.813 176.333 174.600 -0.133 0.000 0.989 138 S CA 1.177 59.193 58.200 -0.307 0.000 0.951 138 S CB -0.185 62.858 63.200 -0.261 0.000 0.759 138 S HN 0.393 nan 8.310 nan 0.000 0.523 139 G N 1.234 110.023 108.800 -0.018 0.000 2.511 139 G HA2 0.044 4.006 3.960 0.003 0.000 0.217 139 G HA3 0.044 4.006 3.960 0.003 0.000 0.217 139 G C 0.760 175.663 174.900 0.005 0.000 1.133 139 G CA -0.162 44.940 45.100 0.003 0.000 0.792 139 G HN 0.501 nan 8.290 nan 0.000 0.539 140 Q N 0.368 120.180 119.800 0.020 0.000 2.584 140 Q HA 0.145 4.486 4.340 0.003 0.000 0.218 140 Q C 0.875 176.881 176.000 0.009 0.000 1.079 140 Q CA -0.186 55.632 55.803 0.025 0.000 1.008 140 Q CB 0.527 29.293 28.738 0.047 0.000 1.267 140 Q HN 0.169 nan 8.270 nan 0.000 0.586 141 E N 0.655 120.861 120.200 0.010 0.000 2.072 141 E HA -0.116 4.236 4.350 0.003 0.000 0.190 141 E C -0.109 176.495 176.600 0.007 0.000 0.982 141 E CA 1.002 57.404 56.400 0.003 0.000 0.803 141 E CB 0.331 30.033 29.700 0.004 0.000 0.755 141 E HN 0.547 nan 8.360 nan 0.000 0.453 142 E N -0.218 119.993 120.200 0.020 0.000 2.183 142 E HA 0.250 4.602 4.350 0.003 0.000 0.271 142 E C -1.195 175.453 176.600 0.079 0.000 0.919 142 E CA -0.768 55.648 56.400 0.027 0.000 0.781 142 E CB 1.209 30.909 29.700 0.000 0.000 1.140 142 E HN 0.020 nan 8.360 nan 0.000 0.402 143 F N 2.127 122.008 119.950 -0.116 0.000 2.507 143 F HA 0.245 4.773 4.527 0.003 0.000 0.328 143 F C -0.970 174.761 175.800 -0.115 0.000 1.136 143 F CA -1.068 56.848 58.000 -0.140 0.000 0.930 143 F CB 1.690 40.550 39.000 -0.234 0.000 1.166 143 F HN 0.357 nan 8.300 nan 0.000 0.436 144 D N 5.223 125.308 120.400 -0.525 0.000 2.396 144 D HA 0.188 4.830 4.640 0.003 0.000 0.225 144 D C 0.891 176.916 176.300 -0.459 0.000 1.121 144 D CA 0.003 53.784 54.000 -0.364 0.000 0.853 144 D CB 1.637 42.279 40.800 -0.264 0.000 1.043 144 D HN 0.400 nan 8.370 nan 0.000 0.500 145 V N 3.777 123.573 119.914 -0.197 0.000 2.720 145 V HA -0.189 3.933 4.120 0.003 0.000 0.256 145 V C 2.139 178.241 176.094 0.013 0.000 1.082 145 V CA 1.035 63.323 62.300 -0.020 0.000 1.101 145 V CB -0.170 31.696 31.823 0.073 0.000 0.693 145 V HN 0.479 nan 8.190 nan 0.000 0.479 146 V N 0.019 119.899 119.914 -0.058 0.000 2.251 146 V HA -0.155 3.967 4.120 0.003 0.000 0.237 146 V C 2.463 178.506 176.094 -0.084 0.000 1.040 146 V CA 2.143 64.415 62.300 -0.046 0.000 1.005 146 V CB -0.683 31.122 31.823 -0.031 0.000 0.645 146 V HN 0.433 nan 8.190 nan 0.000 0.458 147 R N 0.108 120.537 120.500 -0.118 0.000 2.115 147 R HA -0.159 4.183 4.340 0.003 0.000 0.230 147 R C 1.536 177.749 176.300 -0.145 0.000 1.111 147 R CA 1.876 57.908 56.100 -0.114 0.000 0.976 147 R CB -0.219 30.019 30.300 -0.103 0.000 0.870 147 R HN 0.542 nan 8.270 nan 0.000 0.445 148 D N -1.393 118.843 120.400 -0.274 0.000 2.339 148 D HA -0.028 4.614 4.640 0.003 0.000 0.217 148 D C 0.282 176.529 176.300 -0.089 0.000 1.050 148 D CA 0.563 54.367 54.000 -0.328 0.000 0.856 148 D CB 0.470 40.766 40.800 -0.840 0.000 0.922 148 D HN 0.254 nan 8.370 nan 0.000 0.518 149 Y N 0.350 120.532 120.300 -0.196 0.000 3.261 149 Y HA 0.350 4.901 4.550 0.002 0.000 0.157 149 Y C 1.904 177.792 175.900 -0.019 0.000 0.889 149 Y CA 0.547 58.636 58.100 -0.019 0.000 1.869 149 Y CB -0.360 38.157 38.460 0.094 0.000 1.379 149 Y HN -0.171 nan 8.280 nan 0.000 0.306 150 A N 0.697 123.496 122.820 -0.034 0.000 1.940 150 A HA -0.213 4.108 4.320 0.003 0.000 0.219 150 A C 2.006 179.494 177.584 -0.159 0.000 1.176 150 A CA 2.183 54.127 52.037 -0.153 0.000 0.631 150 A CB -0.872 18.099 19.000 -0.049 0.000 0.814 150 A HN 0.667 nan 8.150 nan 0.000 0.446 151 E N -0.766 119.364 120.200 -0.116 0.000 2.204 151 E HA -0.117 4.234 4.350 0.003 0.000 0.195 151 E C 1.643 178.191 176.600 -0.087 0.000 0.990 151 E CA 0.919 57.253 56.400 -0.110 0.000 0.821 151 E CB -0.274 29.380 29.700 -0.078 0.000 0.750 151 E HN 0.541 nan 8.360 nan 0.000 0.477 152 G N -0.417 108.334 108.800 -0.082 0.000 3.189 152 G HA2 0.104 4.066 3.960 0.003 0.000 0.225 152 G HA3 0.104 4.066 3.960 0.003 0.000 0.225 152 G C 1.103 175.961 174.900 -0.071 0.000 1.159 152 G CA -0.227 44.841 45.100 -0.054 0.000 0.763 152 G HN 0.146 nan 8.290 nan 0.000 0.549 153 I N 0.399 120.897 120.570 -0.119 0.000 2.681 153 I HA 0.092 4.264 4.170 0.003 0.000 0.247 153 I C -0.537 175.537 176.117 -0.071 0.000 1.091 153 I CA -0.138 61.090 61.300 -0.120 0.000 1.442 153 I CB -0.264 37.611 38.000 -0.209 0.000 1.219 153 I HN -0.075 nan 8.210 nan 0.000 0.451 154 P HA -0.188 nan 4.420 nan 0.000 0.216 154 P C 1.706 179.000 177.300 -0.009 0.000 1.150 154 P CA 1.499 64.573 63.100 -0.043 0.000 0.837 154 P CB 0.028 31.687 31.700 -0.069 0.000 0.786 155 M N -1.070 118.531 119.600 0.003 0.000 2.288 155 M HA -0.020 4.461 4.480 0.003 0.000 0.266 155 M C 2.147 178.469 176.300 0.036 0.000 1.072 155 M CA 1.514 56.838 55.300 0.040 0.000 1.132 155 M CB -0.616 32.034 32.600 0.083 0.000 1.386 155 M HN -0.357 nan 8.290 nan 0.000 0.432 156 R N 0.309 120.822 120.500 0.021 0.000 2.091 156 R HA -0.070 4.271 4.340 0.003 0.000 0.238 156 R C 1.947 178.253 176.300 0.010 0.000 1.136 156 R CA 2.084 58.196 56.100 0.019 0.000 0.959 156 R CB -0.873 29.431 30.300 0.008 0.000 0.856 156 R HN 0.431 nan 8.270 nan 0.000 0.437 157 A N 0.611 123.433 122.820 0.003 0.000 1.865 157 A HA -0.138 4.184 4.320 0.003 0.000 0.217 157 A C 2.318 179.905 177.584 0.006 0.000 1.191 157 A CA 1.820 53.859 52.037 0.004 0.000 0.623 157 A CB -0.684 18.321 19.000 0.009 0.000 0.826 157 A HN 0.393 nan 8.150 nan 0.000 0.444 158 I N -0.441 120.138 120.570 0.015 0.000 2.226 158 I HA -0.223 3.949 4.170 0.003 0.000 0.245 158 I C 2.679 178.780 176.117 -0.027 0.000 1.100 158 I CA 1.493 62.799 61.300 0.010 0.000 1.374 158 I CB -0.319 37.694 38.000 0.021 0.000 1.057 158 I HN 0.236 nan 8.210 nan 0.000 0.413 159 S N 0.533 116.222 115.700 -0.018 0.000 2.382 159 S HA -0.132 4.339 4.470 0.003 0.000 0.228 159 S C 2.222 176.813 174.600 -0.016 0.000 1.027 159 S CA 1.256 59.444 58.200 -0.019 0.000 0.991 159 S CB -0.245 62.979 63.200 0.040 0.000 0.823 159 S HN 0.539 nan 8.310 nan 0.000 0.469 160 A N 1.222 124.036 122.820 -0.011 0.000 1.902 160 A HA -0.050 4.271 4.320 0.003 0.000 0.217 160 A C 2.095 179.656 177.584 -0.038 0.000 1.181 160 A CA 1.391 53.418 52.037 -0.017 0.000 0.623 160 A CB -0.691 18.302 19.000 -0.012 0.000 0.818 160 A HN 0.455 nan 8.150 nan 0.000 0.443 161 L N -1.233 119.959 121.223 -0.052 0.000 2.131 161 L HA -0.038 4.304 4.340 0.003 0.000 0.210 161 L C 1.666 178.481 176.870 -0.092 0.000 1.092 161 L CA 1.520 56.306 54.840 -0.089 0.000 0.759 161 L CB -0.231 41.758 42.059 -0.116 0.000 0.903 161 L HN 0.235 nan 8.230 nan 0.000 0.435 162 L N -0.105 121.073 121.223 -0.075 0.000 2.592 162 L HA 0.122 4.463 4.340 0.003 0.000 0.227 162 L C 0.923 177.761 176.870 -0.054 0.000 1.127 162 L CA 0.326 55.119 54.840 -0.077 0.000 0.884 162 L CB -0.824 41.170 42.059 -0.108 0.000 1.065 162 L HN 0.276 nan 8.230 nan 0.000 0.457 163 K N -0.373 120.003 120.400 -0.039 0.000 3.244 163 K HA -0.141 4.181 4.320 0.003 0.000 0.270 163 K C -0.462 176.137 176.600 -0.003 0.000 1.016 163 K CA 0.065 56.339 56.287 -0.021 0.000 0.754 163 K CB -1.949 30.537 32.500 -0.024 0.000 1.326 163 K HN 0.048 nan 8.250 nan 0.000 0.465 164 V N 0.900 120.820 119.914 0.010 0.000 2.483 164 V HA 0.275 4.397 4.120 0.003 0.000 0.295 164 V C -1.767 174.364 176.094 0.062 0.000 1.035 164 V CA -1.854 60.480 62.300 0.056 0.000 0.896 164 V CB 1.578 33.458 31.823 0.095 0.000 0.986 164 V HN 0.108 nan 8.190 nan 0.000 0.447 165 P HA 0.112 nan 4.420 nan 0.000 0.267 165 P C 0.597 177.934 177.300 0.061 0.000 1.200 165 P CA -0.041 63.088 63.100 0.049 0.000 0.772 165 P CB 0.683 32.406 31.700 0.039 0.000 0.855 166 A N 2.602 125.449 122.820 0.045 0.000 2.131 166 A HA -0.231 4.091 4.320 0.003 0.000 0.220 166 A C 2.043 179.655 177.584 0.046 0.000 1.158 166 A CA 1.510 53.576 52.037 0.047 0.000 0.665 166 A CB -1.035 17.986 19.000 0.034 0.000 0.795 166 A HN 0.695 nan 8.150 nan 0.000 0.460 167 E N -0.652 119.570 120.200 0.037 0.000 2.153 167 E HA -0.189 4.163 4.350 0.003 0.000 0.194 167 E C 1.206 177.816 176.600 0.016 0.000 0.988 167 E CA 1.460 57.873 56.400 0.022 0.000 0.811 167 E CB -0.187 29.520 29.700 0.012 0.000 0.746 167 E HN 0.661 nan 8.360 nan 0.000 0.466 168 C N 1.401 120.725 119.300 0.039 0.000 2.626 168 C HA 0.073 4.535 4.460 0.003 0.000 0.266 168 C C 1.649 176.689 174.990 0.084 0.000 1.317 168 C CA -0.544 58.480 59.018 0.010 0.000 1.716 168 C CB -0.878 26.900 27.740 0.062 0.000 1.819 168 C HN 0.413 nan 8.230 nan 0.000 0.578 169 D N 1.481 121.949 120.400 0.114 0.000 2.092 169 D HA -0.121 4.520 4.640 0.003 0.000 0.193 169 D C 2.204 178.578 176.300 0.123 0.000 0.994 169 D CA 1.310 55.398 54.000 0.147 0.000 0.828 169 D CB -0.198 40.657 40.800 0.092 0.000 0.963 169 D HN 0.383 nan 8.370 nan 0.000 0.450 170 E N 0.637 120.874 120.200 0.062 0.000 2.077 170 E HA -0.132 4.220 4.350 0.003 0.000 0.193 170 E C 2.010 178.639 176.600 0.047 0.000 0.989 170 E CA 0.772 57.201 56.400 0.048 0.000 0.800 170 E CB -0.061 29.653 29.700 0.023 0.000 0.746 170 E HN 0.356 nan 8.360 nan 0.000 0.452 171 K N -0.533 119.860 120.400 -0.012 0.000 2.097 171 K HA -0.049 4.272 4.320 0.003 0.000 0.205 171 K C 2.204 178.802 176.600 -0.003 0.000 1.050 171 K CA 0.807 57.052 56.287 -0.070 0.000 0.938 171 K CB -0.197 32.170 32.500 -0.222 0.000 0.718 171 K HN 0.120 nan 8.250 nan 0.000 0.442 172 F N 0.917 120.926 119.950 0.098 0.000 2.206 172 F HA -0.105 4.425 4.527 0.004 0.000 0.298 172 F C 2.699 178.624 175.800 0.208 0.000 1.090 172 F CA 0.597 58.695 58.000 0.163 0.000 1.323 172 F CB 0.028 39.092 39.000 0.106 0.000 1.028 172 F HN -0.011 nan 8.300 nan 0.000 0.492 173 R N 0.812 121.493 120.500 0.301 0.000 2.096 173 R HA -0.137 4.205 4.340 0.003 0.000 0.235 173 R C 2.233 178.634 176.300 0.167 0.000 1.127 173 R CA 1.335 57.548 56.100 0.189 0.000 0.968 173 R CB -0.131 30.233 30.300 0.107 0.000 0.861 173 R HN 0.177 nan 8.270 nan 0.000 0.440 174 R N -0.601 119.999 120.500 0.167 0.000 2.075 174 R HA -0.138 4.203 4.340 0.003 0.000 0.232 174 R C 2.193 178.601 176.300 0.179 0.000 1.126 174 R CA 1.601 57.785 56.100 0.140 0.000 0.963 174 R CB -0.479 29.886 30.300 0.108 0.000 0.858 174 R HN 0.242 nan 8.270 nan 0.000 0.435 175 F N 1.106 121.125 119.950 0.115 0.000 2.095 175 F HA -0.102 4.427 4.527 0.002 0.000 0.298 175 F C 2.121 178.009 175.800 0.148 0.000 1.104 175 F CA 1.788 59.871 58.000 0.139 0.000 1.232 175 F CB -0.822 38.304 39.000 0.212 0.000 0.987 175 F HN -0.019 nan 8.300 nan 0.000 0.475 176 G N -0.913 107.894 108.800 0.013 0.000 2.459 176 G HA2 -0.328 3.634 3.960 0.003 0.000 0.217 176 G HA3 -0.328 3.634 3.960 0.003 0.000 0.217 176 G C 1.814 176.669 174.900 -0.076 0.000 1.183 176 G CA 1.051 46.085 45.100 -0.111 0.000 0.776 176 G HN 0.482 nan 8.290 nan 0.000 0.552 177 S N 0.635 116.354 115.700 0.030 0.000 2.383 177 S HA 0.088 4.560 4.470 0.003 0.000 0.227 177 S C 2.704 177.358 174.600 0.089 0.000 1.026 177 S CA 1.568 59.830 58.200 0.103 0.000 0.981 177 S CB -0.444 62.828 63.200 0.119 0.000 0.818 177 S HN 0.553 nan 8.310 nan 0.000 0.472 178 A N 0.501 123.334 122.820 0.022 0.000 1.898 178 A HA -0.035 4.287 4.320 0.003 0.000 0.216 178 A C 2.374 179.931 177.584 -0.045 0.000 1.181 178 A CA 2.176 54.218 52.037 0.009 0.000 0.620 178 A CB -1.548 17.468 19.000 0.026 0.000 0.819 178 A HN 0.561 nan 8.150 nan 0.000 0.442 179 T N 0.290 114.729 114.554 -0.191 0.000 2.708 179 T HA -0.051 4.300 4.350 0.003 0.000 0.266 179 T C 2.226 176.892 174.700 -0.056 0.000 1.037 179 T CA 1.669 63.640 62.100 -0.215 0.000 1.146 179 T CB -0.463 68.077 68.868 -0.547 0.000 0.865 179 T HN 0.598 nan 8.240 nan 0.000 0.435 180 A N 1.627 124.449 122.820 0.003 0.000 1.908 180 A HA -0.144 4.178 4.320 0.003 0.000 0.218 180 A C 2.376 180.043 177.584 0.139 0.000 1.181 180 A CA 1.565 53.675 52.037 0.122 0.000 0.627 180 A CB -0.484 18.663 19.000 0.245 0.000 0.818 180 A HN 0.420 nan 8.150 nan 0.000 0.445 181 R N -0.739 119.824 120.500 0.105 0.000 2.075 181 R HA -0.026 4.316 4.340 0.003 0.000 0.232 181 R C 2.502 178.822 176.300 0.032 0.000 1.126 181 R CA 1.156 57.263 56.100 0.011 0.000 0.963 181 R CB -0.443 29.832 30.300 -0.041 0.000 0.858 181 R HN 0.505 nan 8.270 nan 0.000 0.435 182 A N 1.146 123.988 122.820 0.036 0.000 1.933 182 A HA -0.108 4.214 4.320 0.003 0.000 0.218 182 A C 2.086 179.718 177.584 0.081 0.000 1.175 182 A CA 1.070 53.132 52.037 0.042 0.000 0.628 182 A CB -0.502 18.512 19.000 0.023 0.000 0.814 182 A HN 0.201 nan 8.150 nan 0.000 0.444 183 L N -0.701 120.585 121.223 0.105 0.000 2.353 183 L HA -0.109 4.232 4.340 0.003 0.000 0.220 183 L C 2.423 179.462 176.870 0.283 0.000 1.133 183 L CA 0.704 55.660 54.840 0.194 0.000 0.798 183 L CB -0.338 41.834 42.059 0.189 0.000 0.922 183 L HN 0.516 nan 8.230 nan 0.000 0.445 184 G N -0.926 107.985 108.800 0.185 0.000 2.777 184 G HA2 0.039 4.001 3.960 0.003 0.000 0.211 184 G HA3 0.039 4.001 3.960 0.003 0.000 0.211 184 G C 0.636 175.648 174.900 0.188 0.000 1.149 184 G CA -0.188 45.013 45.100 0.167 0.000 0.785 184 G HN 0.079 nan 8.290 nan 0.000 0.536 185 V N 1.355 121.379 119.914 0.184 0.000 2.450 185 V HA 0.449 4.570 4.120 0.003 0.000 0.281 185 V C 1.558 177.804 176.094 0.253 0.000 1.019 185 V CA 1.269 63.657 62.300 0.148 0.000 1.062 185 V CB 0.219 32.090 31.823 0.080 0.000 0.979 185 V HN 0.680 nan 8.190 nan 0.000 0.477 186 G N 4.071 113.007 108.800 0.227 0.000 2.199 186 G HA2 -0.217 3.745 3.960 0.003 0.000 0.254 186 G HA3 -0.217 3.745 3.960 0.003 0.000 0.254 186 G C 0.550 175.729 174.900 0.465 0.000 0.982 186 G CA 0.350 45.640 45.100 0.317 0.000 0.632 186 G HN 0.588 nan 8.290 nan 0.000 0.529 187 L N 0.301 121.706 121.223 0.305 0.000 2.519 187 L HA 0.561 4.902 4.340 0.003 0.000 0.194 187 L C 1.291 178.163 176.870 0.002 0.000 1.072 187 L CA 1.915 56.755 54.840 -0.001 0.000 0.845 187 L CB 0.164 42.020 42.059 -0.338 0.000 1.138 187 L HN 0.664 nan 8.230 nan 0.000 0.487 188 V N -2.967 116.990 119.914 0.071 0.000 2.667 188 V HA 0.495 4.617 4.120 0.003 0.000 0.308 188 V C -1.576 174.551 176.094 0.054 0.000 1.048 188 V CA -1.448 60.922 62.300 0.116 0.000 0.928 188 V CB 0.965 32.925 31.823 0.228 0.000 1.004 188 V HN -0.007 nan 8.190 nan 0.000 0.444 189 P HA -0.099 nan 4.420 nan 0.000 0.216 189 P C 0.297 177.443 177.300 -0.256 0.000 1.154 189 P CA 1.577 64.580 63.100 -0.162 0.000 0.865 189 P CB 0.059 31.631 31.700 -0.214 0.000 0.789 190 R N -1.160 119.118 120.500 -0.370 0.000 2.734 190 R HA 0.306 4.648 4.340 0.003 0.000 0.268 190 R C -1.339 174.800 176.300 -0.268 0.000 1.785 190 R CA -0.440 55.379 56.100 -0.470 0.000 1.461 190 R CB 1.261 30.983 30.300 -0.963 0.000 1.308 190 R HN -0.129 nan 8.270 nan 0.000 0.586 191 V N 2.998 122.836 119.914 -0.128 0.000 2.521 191 V HA -0.026 4.096 4.120 0.003 0.000 0.286 191 V C 0.867 176.917 176.094 -0.072 0.000 1.034 191 V CA 0.054 62.311 62.300 -0.072 0.000 1.045 191 V CB 0.883 32.686 31.823 -0.034 0.000 0.974 191 V HN 0.601 nan 8.190 nan 0.000 0.480 192 D N 3.790 124.161 120.400 -0.048 0.000 3.060 192 D HA 0.171 4.812 4.640 0.003 0.000 0.245 192 D C 0.063 176.369 176.300 0.010 0.000 1.274 192 D CA -0.067 53.930 54.000 -0.005 0.000 0.864 192 D CB 0.484 41.336 40.800 0.086 0.000 1.073 192 D HN 0.722 nan 8.370 nan 0.000 0.473 193 E N -0.095 120.101 120.200 -0.007 0.000 2.407 193 E HA 0.151 4.502 4.350 0.003 0.000 0.279 193 E C -1.118 175.483 176.600 0.001 0.000 1.012 193 E CA -0.723 55.681 56.400 0.008 0.000 0.800 193 E CB 1.642 31.353 29.700 0.017 0.000 1.276 193 E HN 0.029 nan 8.360 nan 0.000 0.452 194 E N 1.272 121.477 120.200 0.007 0.000 2.376 194 E HA 0.033 4.385 4.350 0.003 0.000 0.266 194 E C 0.416 177.021 176.600 0.008 0.000 1.009 194 E CA 0.327 56.730 56.400 0.005 0.000 0.902 194 E CB 0.920 30.625 29.700 0.008 0.000 0.972 194 E HN 0.503 nan 8.360 nan 0.000 0.439 195 T N 3.513 118.069 114.554 0.004 0.000 2.720 195 T HA -0.164 4.188 4.350 0.003 0.000 0.268 195 T C 1.517 176.225 174.700 0.013 0.000 1.037 195 T CA 0.957 63.062 62.100 0.007 0.000 1.144 195 T CB 0.065 68.935 68.868 0.003 0.000 0.864 195 T HN 0.332 nan 8.240 nan 0.000 0.444 196 K N 0.887 121.294 120.400 0.012 0.000 2.057 196 K HA -0.064 4.258 4.320 0.003 0.000 0.207 196 K C 2.556 179.169 176.600 0.022 0.000 1.049 196 K CA 1.385 57.681 56.287 0.015 0.000 0.931 196 K CB -0.814 31.692 32.500 0.011 0.000 0.714 196 K HN 0.359 nan 8.250 nan 0.000 0.440 197 T N 2.547 117.115 114.554 0.023 0.000 2.737 197 T HA -0.064 4.288 4.350 0.003 0.000 0.265 197 T C 2.081 176.804 174.700 0.038 0.000 1.038 197 T CA 0.845 62.963 62.100 0.030 0.000 1.144 197 T CB -0.204 68.681 68.868 0.029 0.000 0.866 197 T HN 0.095 nan 8.240 nan 0.000 0.434 198 L N 0.763 122.006 121.223 0.034 0.000 2.012 198 L HA -0.121 4.221 4.340 0.003 0.000 0.210 198 L C 2.679 179.578 176.870 0.048 0.000 1.073 198 L CA 1.223 56.086 54.840 0.038 0.000 0.748 198 L CB -0.719 41.356 42.059 0.027 0.000 0.891 198 L HN 0.164 nan 8.230 nan 0.000 0.431 199 V N -0.187 119.752 119.914 0.042 0.000 2.427 199 V HA -0.251 3.870 4.120 0.003 0.000 0.248 199 V C 2.679 178.810 176.094 0.061 0.000 1.051 199 V CA 1.589 63.917 62.300 0.048 0.000 1.048 199 V CB -0.752 31.090 31.823 0.032 0.000 0.666 199 V HN 0.474 nan 8.190 nan 0.000 0.456 200 A N -0.102 122.749 122.820 0.052 0.000 1.858 200 A HA -0.212 4.110 4.320 0.003 0.000 0.216 200 A C 2.500 180.130 177.584 0.077 0.000 1.190 200 A CA 2.305 54.373 52.037 0.052 0.000 0.617 200 A CB -0.843 18.180 19.000 0.038 0.000 0.827 200 A HN 0.503 nan 8.150 nan 0.000 0.443 201 S N -0.417 115.337 115.700 0.091 0.000 2.383 201 S HA -0.144 4.328 4.470 0.003 0.000 0.229 201 S C 1.869 176.616 174.600 0.244 0.000 1.030 201 S CA 1.477 59.758 58.200 0.136 0.000 1.002 201 S CB -0.508 62.763 63.200 0.119 0.000 0.829 201 S HN 0.338 nan 8.310 nan 0.000 0.467 202 V N 1.625 121.671 119.914 0.220 0.000 2.307 202 V HA -0.169 3.953 4.120 0.003 0.000 0.245 202 V C 2.537 178.812 176.094 0.303 0.000 1.045 202 V CA 2.074 64.576 62.300 0.336 0.000 1.024 202 V CB -1.327 30.607 31.823 0.186 0.000 0.651 202 V HN 0.501 nan 8.190 nan 0.000 0.449 203 T N -0.380 114.270 114.554 0.159 0.000 2.684 203 T HA -0.268 4.084 4.350 0.003 0.000 0.267 203 T C 1.873 176.607 174.700 0.057 0.000 1.036 203 T CA 1.960 64.115 62.100 0.092 0.000 1.148 203 T CB -0.251 68.650 68.868 0.056 0.000 0.863 203 T HN 0.667 nan 8.240 nan 0.000 0.436 204 E N 0.571 120.804 120.200 0.055 0.000 2.058 204 E HA -0.134 4.217 4.350 0.003 0.000 0.194 204 E C 2.461 179.021 176.600 -0.066 0.000 0.997 204 E CA 1.332 57.732 56.400 -0.001 0.000 0.801 204 E CB -0.540 29.163 29.700 0.005 0.000 0.746 204 E HN 0.504 nan 8.360 nan 0.000 0.450 205 G N 1.109 109.892 108.800 -0.028 0.000 2.418 205 G HA2 -0.231 3.730 3.960 0.003 0.000 0.217 205 G HA3 -0.231 3.730 3.960 0.003 0.000 0.217 205 G C 1.600 176.186 174.900 -0.523 0.000 1.158 205 G CA 0.771 45.656 45.100 -0.358 0.000 0.771 205 G HN 0.224 nan 8.290 nan 0.000 0.545 206 L N 0.629 121.680 121.223 -0.288 0.000 2.083 206 L HA -0.036 4.306 4.340 0.003 0.000 0.209 206 L C 3.410 180.250 176.870 -0.050 0.000 1.083 206 L CA 0.921 55.675 54.840 -0.142 0.000 0.752 206 L CB -0.374 41.702 42.059 0.028 0.000 0.899 206 L HN 0.309 nan 8.230 nan 0.000 0.433 207 A N 0.060 122.857 122.820 -0.038 0.000 1.858 207 A HA -0.228 4.093 4.320 0.003 0.000 0.216 207 A C 2.302 179.901 177.584 0.024 0.000 1.190 207 A CA 1.591 53.631 52.037 0.006 0.000 0.617 207 A CB -0.817 18.176 19.000 -0.012 0.000 0.827 207 A HN 0.362 nan 8.150 nan 0.000 0.443 208 L N -1.016 120.168 121.223 -0.063 0.000 2.012 208 L HA -0.195 4.147 4.340 0.003 0.000 0.210 208 L C 2.530 179.457 176.870 0.095 0.000 1.073 208 L CA 1.743 56.531 54.840 -0.086 0.000 0.748 208 L CB -0.268 41.559 42.059 -0.386 0.000 0.891 208 L HN 0.489 nan 8.230 nan 0.000 0.431 209 L N -0.571 120.741 121.223 0.147 0.000 2.042 209 L HA -0.307 4.034 4.340 0.003 0.000 0.210 209 L C 2.466 179.402 176.870 0.109 0.000 1.076 209 L CA 2.197 57.135 54.840 0.163 0.000 0.749 209 L CB -0.825 41.244 42.059 0.016 0.000 0.893 209 L HN 0.359 nan 8.230 nan 0.000 0.432 210 H N -0.755 118.318 119.070 0.005 0.000 2.352 210 H HA -0.076 4.482 4.556 0.002 0.000 0.299 210 H C 2.067 177.399 175.328 0.008 0.000 1.097 210 H CA 1.847 57.896 56.048 0.002 0.000 1.311 210 H CB -0.565 29.194 29.762 -0.006 0.000 1.377 210 H HN 0.419 nan 8.280 nan 0.000 0.504 211 G N -0.440 108.354 108.800 -0.011 0.000 2.402 211 G HA2 -0.198 3.763 3.960 0.003 0.000 0.216 211 G HA3 -0.198 3.763 3.960 0.003 0.000 0.216 211 G C 1.866 176.737 174.900 -0.049 0.000 1.162 211 G CA 1.014 46.078 45.100 -0.059 0.000 0.777 211 G HN 0.384 nan 8.290 nan 0.000 0.539 212 V N 0.927 120.850 119.914 0.016 0.000 2.343 212 V HA -0.110 4.012 4.120 0.003 0.000 0.247 212 V C 2.913 178.992 176.094 -0.025 0.000 1.051 212 V CA 1.417 63.733 62.300 0.027 0.000 1.036 212 V CB -0.392 31.489 31.823 0.096 0.000 0.654 212 V HN 0.338 nan 8.190 nan 0.000 0.451 213 L N -0.416 120.778 121.223 -0.047 0.000 2.056 213 L HA -0.160 4.182 4.340 0.003 0.000 0.207 213 L C 2.389 179.198 176.870 -0.103 0.000 1.078 213 L CA 1.512 56.313 54.840 -0.066 0.000 0.749 213 L CB -0.768 41.262 42.059 -0.049 0.000 0.901 213 L HN 0.322 nan 8.230 nan 0.000 0.433 214 D N -0.253 120.038 120.400 -0.182 0.000 2.144 214 D HA -0.202 4.439 4.640 0.003 0.000 0.199 214 D C 2.138 178.379 176.300 -0.098 0.000 0.984 214 D CA 0.966 54.860 54.000 -0.177 0.000 0.834 214 D CB -0.028 40.612 40.800 -0.267 0.000 0.955 214 D HN 0.271 nan 8.370 nan 0.000 0.465 215 E N 0.788 120.942 120.200 -0.077 0.000 2.106 215 E HA -0.168 4.184 4.350 0.003 0.000 0.192 215 E C 2.028 178.606 176.600 -0.037 0.000 0.984 215 E CA 0.618 56.991 56.400 -0.046 0.000 0.806 215 E CB 0.126 29.808 29.700 -0.030 0.000 0.750 215 E HN -0.001 nan 8.360 nan 0.000 0.458 216 R N 0.736 121.213 120.500 -0.038 0.000 2.148 216 R HA 0.022 4.363 4.340 0.003 0.000 0.227 216 R C 2.310 178.590 176.300 -0.032 0.000 1.103 216 R CA 1.037 57.118 56.100 -0.031 0.000 0.983 216 R CB -0.112 30.169 30.300 -0.031 0.000 0.874 216 R HN 0.042 nan 8.270 nan 0.000 0.451 217 R N -0.567 119.909 120.500 -0.040 0.000 2.115 217 R HA -0.050 4.292 4.340 0.003 0.000 0.226 217 R C 2.264 178.547 176.300 -0.029 0.000 1.100 217 R CA 1.490 57.569 56.100 -0.035 0.000 0.980 217 R CB -0.209 30.066 30.300 -0.042 0.000 0.875 217 R HN 0.202 nan 8.270 nan 0.000 0.445 218 R N 0.630 121.111 120.500 -0.032 0.000 2.073 218 R HA -0.016 4.326 4.340 0.003 0.000 0.229 218 R C -0.023 176.265 176.300 -0.020 0.000 1.120 218 R CA 1.197 57.282 56.100 -0.025 0.000 0.967 218 R CB 0.229 30.512 30.300 -0.027 0.000 0.862 218 R HN 0.082 nan 8.270 nan 0.000 0.436 219 N N 2.336 121.024 118.700 -0.021 0.000 3.012 219 N HA 0.257 4.998 4.740 0.003 0.000 0.270 219 N C -2.619 172.880 175.510 -0.019 0.000 1.469 219 N CA -1.285 51.755 53.050 -0.018 0.000 0.928 219 N CB 1.561 40.039 38.487 -0.015 0.000 1.219 219 N HN 0.291 nan 8.380 nan 0.000 0.492 220 P HA 0.161 nan 4.420 nan 0.000 0.270 220 P C -0.198 177.090 177.300 -0.019 0.000 1.223 220 P CA -0.080 63.008 63.100 -0.020 0.000 0.785 220 P CB 1.460 33.149 31.700 -0.018 0.000 0.923 221 L N 0.389 121.599 121.223 -0.021 0.000 2.309 221 L HA 0.441 4.783 4.340 0.003 0.000 0.261 221 L C 0.758 177.615 176.870 -0.022 0.000 1.021 221 L CA -1.050 53.777 54.840 -0.021 0.000 0.823 221 L CB 1.803 43.848 42.059 -0.023 0.000 1.366 221 L HN 0.304 nan 8.230 nan 0.000 0.423 222 E N 1.022 121.209 120.200 -0.021 0.000 2.343 222 E HA 0.144 4.496 4.350 0.003 0.000 0.269 222 E C -0.574 176.010 176.600 -0.027 0.000 1.047 222 E CA -0.388 55.998 56.400 -0.022 0.000 0.874 222 E CB 0.471 30.160 29.700 -0.018 0.000 1.033 222 E HN 0.476 nan 8.360 nan 0.000 0.409 223 N N 2.703 121.386 118.700 -0.029 0.000 2.688 223 N HA -0.236 4.506 4.740 0.003 0.000 0.258 223 N C -1.329 174.153 175.510 -0.046 0.000 1.016 223 N CA 1.158 54.186 53.050 -0.036 0.000 0.747 223 N CB -0.881 37.586 38.487 -0.034 0.000 0.895 223 N HN 0.500 nan 8.380 nan 0.000 0.543 224 D N -1.478 118.894 120.400 -0.047 0.000 2.863 224 D HA 0.445 5.087 4.640 0.003 0.000 0.245 224 D C 1.022 177.285 176.300 -0.062 0.000 1.211 224 D CA -0.771 53.196 54.000 -0.055 0.000 0.888 224 D CB 1.595 42.369 40.800 -0.043 0.000 1.483 224 D HN -0.176 nan 8.370 nan 0.000 0.533 225 V N 3.781 123.644 119.914 -0.084 0.000 2.261 225 V HA -0.191 3.931 4.120 0.003 0.000 0.246 225 V C 2.376 178.436 176.094 -0.057 0.000 1.047 225 V CA 1.366 63.611 62.300 -0.091 0.000 1.015 225 V CB -0.639 31.095 31.823 -0.148 0.000 0.642 225 V HN 0.670 nan 8.190 nan 0.000 0.446 226 L N -0.353 120.838 121.223 -0.053 0.000 2.012 226 L HA -0.207 4.135 4.340 0.003 0.000 0.210 226 L C 2.686 179.538 176.870 -0.030 0.000 1.073 226 L CA 2.151 56.969 54.840 -0.037 0.000 0.748 226 L CB -1.038 40.997 42.059 -0.040 0.000 0.891 226 L HN 0.372 nan 8.230 nan 0.000 0.431 227 T N -0.261 114.273 114.554 -0.032 0.000 2.699 227 T HA -0.282 4.070 4.350 0.003 0.000 0.268 227 T C 1.897 176.584 174.700 -0.023 0.000 1.036 227 T CA 1.594 63.678 62.100 -0.027 0.000 1.147 227 T CB -0.211 68.641 68.868 -0.027 0.000 0.862 227 T HN 0.236 nan 8.240 nan 0.000 0.446 228 M N 0.816 120.400 119.600 -0.026 0.000 2.080 228 M HA -0.059 4.423 4.480 0.003 0.000 0.260 228 M C 2.118 178.410 176.300 -0.013 0.000 1.068 228 M CA 1.699 56.986 55.300 -0.021 0.000 1.109 228 M CB -0.862 31.723 32.600 -0.026 0.000 1.342 228 M HN 0.286 nan 8.290 nan 0.000 0.405 229 L N 0.023 121.239 121.223 -0.012 0.000 2.046 229 L HA -0.245 4.097 4.340 0.003 0.000 0.208 229 L C 2.496 179.363 176.870 -0.004 0.000 1.077 229 L CA 1.012 55.851 54.840 -0.003 0.000 0.747 229 L CB -0.757 41.304 42.059 0.004 0.000 0.896 229 L HN 0.312 nan 8.230 nan 0.000 0.432 230 L N -0.813 120.404 121.223 -0.010 0.000 2.083 230 L HA -0.243 4.099 4.340 0.003 0.000 0.209 230 L C 2.724 179.588 176.870 -0.009 0.000 1.083 230 L CA 1.329 56.163 54.840 -0.010 0.000 0.752 230 L CB -0.486 41.563 42.059 -0.016 0.000 0.899 230 L HN 0.321 nan 8.230 nan 0.000 0.433 231 Q N -0.461 119.333 119.800 -0.010 0.000 2.079 231 Q HA -0.177 4.165 4.340 0.003 0.000 0.200 231 Q C 2.494 178.491 176.000 -0.006 0.000 0.974 231 Q CA 1.438 57.236 55.803 -0.009 0.000 0.840 231 Q CB -0.293 28.439 28.738 -0.010 0.000 0.898 231 Q HN 0.570 nan 8.270 nan 0.000 0.430 232 A N 1.501 124.319 122.820 -0.004 0.000 1.908 232 A HA -0.275 4.047 4.320 0.003 0.000 0.218 232 A C 1.983 179.566 177.584 -0.001 0.000 1.181 232 A CA 1.733 53.769 52.037 -0.002 0.000 0.627 232 A CB -0.565 18.435 19.000 0.001 0.000 0.818 232 A HN 0.434 nan 8.150 nan 0.000 0.445 233 E N -0.143 120.056 120.200 -0.002 0.000 2.106 233 E HA -0.090 4.262 4.350 0.003 0.000 0.192 233 E C 2.106 178.703 176.600 -0.005 0.000 0.984 233 E CA 0.991 57.389 56.400 -0.003 0.000 0.806 233 E CB -0.203 29.494 29.700 -0.004 0.000 0.750 233 E HN 0.525 nan 8.360 nan 0.000 0.458 234 A N 1.228 124.045 122.820 -0.005 0.000 1.872 234 A HA -0.093 4.228 4.320 0.003 0.000 0.214 234 A C 1.385 178.967 177.584 -0.004 0.000 1.187 234 A CA 1.250 53.283 52.037 -0.005 0.000 0.614 234 A CB -0.321 18.676 19.000 -0.006 0.000 0.826 234 A HN 0.227 nan 8.150 nan 0.000 0.442 235 D N -0.319 120.080 120.400 -0.003 0.000 1.962 235 D HA 0.319 4.961 4.640 0.003 0.000 0.273 235 D C 1.455 177.755 176.300 -0.000 0.000 1.105 235 D CA 0.738 54.737 54.000 -0.002 0.000 0.975 235 D CB -1.073 39.726 40.800 -0.002 0.000 1.186 235 D HN 0.289 nan 8.370 nan 0.000 0.468 236 G N -0.822 107.979 108.800 0.001 0.000 2.518 236 G HA2 0.132 4.093 3.960 0.003 0.000 0.284 236 G HA3 0.132 4.093 3.960 0.003 0.000 0.284 236 G C -0.235 174.667 174.900 0.004 0.000 1.362 236 G CA -0.167 44.935 45.100 0.003 0.000 1.065 236 G HN 0.278 nan 8.290 nan 0.000 0.561 237 S N -0.108 115.595 115.700 0.006 0.000 3.965 237 S HA 0.215 4.687 4.470 0.003 0.000 0.195 237 S C 1.148 175.755 174.600 0.011 0.000 1.449 237 S CA -0.507 57.698 58.200 0.008 0.000 0.965 237 S CB 0.191 63.398 63.200 0.011 0.000 1.459 237 S HN 0.627 nan 8.310 nan 0.000 0.476 238 R N 0.421 120.926 120.500 0.008 0.000 2.307 238 R HA 0.465 4.807 4.340 0.003 0.000 0.200 238 R C -0.352 175.954 176.300 0.011 0.000 0.893 238 R CA -0.232 55.873 56.100 0.009 0.000 1.042 238 R CB 0.116 30.419 30.300 0.006 0.000 1.059 238 R HN 0.379 nan 8.270 nan 0.000 0.530 239 L N 1.071 122.300 121.223 0.009 0.000 2.641 239 L HA 0.242 4.584 4.340 0.003 0.000 0.261 239 L C -0.902 175.968 176.870 0.000 0.000 0.926 239 L CA -0.454 54.392 54.840 0.010 0.000 0.917 239 L CB 2.270 44.336 42.059 0.010 0.000 1.361 239 L HN 0.204 nan 8.230 nan 0.000 0.417 240 S N 1.740 117.436 115.700 -0.006 0.000 2.652 240 S HA 0.422 4.894 4.470 0.003 0.000 0.270 240 S C 0.886 175.460 174.600 -0.043 0.000 1.243 240 S CA 0.296 58.474 58.200 -0.037 0.000 0.999 240 S CB 1.350 64.503 63.200 -0.078 0.000 0.973 240 S HN 0.718 nan 8.310 nan 0.000 0.544 241 T N 1.821 116.342 114.554 -0.056 0.000 2.720 241 T HA -0.097 4.254 4.350 0.003 0.000 0.268 241 T C 1.618 176.288 174.700 -0.050 0.000 1.037 241 T CA 1.755 63.832 62.100 -0.038 0.000 1.144 241 T CB -0.387 68.463 68.868 -0.031 0.000 0.864 241 T HN 0.669 nan 8.240 nan 0.000 0.444 242 K N 0.662 120.981 120.400 -0.135 0.000 2.097 242 K HA -0.033 4.289 4.320 0.003 0.000 0.205 242 K C 2.437 179.026 176.600 -0.019 0.000 1.050 242 K CA 1.040 57.237 56.287 -0.150 0.000 0.938 242 K CB -0.032 32.169 32.500 -0.498 0.000 0.718 242 K HN 0.424 nan 8.250 nan 0.000 0.442 243 E N 0.954 121.145 120.200 -0.015 0.000 2.077 243 E HA -0.182 4.169 4.350 0.003 0.000 0.193 243 E C 2.024 178.663 176.600 0.066 0.000 0.989 243 E CA 0.837 57.286 56.400 0.081 0.000 0.800 243 E CB -0.032 29.711 29.700 0.072 0.000 0.746 243 E HN 0.216 nan 8.360 nan 0.000 0.452 244 L N 0.602 121.846 121.223 0.035 0.000 2.017 244 L HA -0.176 4.166 4.340 0.003 0.000 0.208 244 L C 2.258 179.158 176.870 0.050 0.000 1.073 244 L CA 1.030 55.892 54.840 0.037 0.000 0.745 244 L CB -0.064 42.008 42.059 0.021 0.000 0.894 244 L HN -0.000 nan 8.230 nan 0.000 0.432 245 V N 0.283 120.230 119.914 0.054 0.000 2.358 245 V HA -0.251 3.871 4.120 0.003 0.000 0.246 245 V C 2.819 178.972 176.094 0.098 0.000 1.047 245 V CA 1.608 63.952 62.300 0.073 0.000 1.035 245 V CB -1.055 30.813 31.823 0.076 0.000 0.658 245 V HN 0.602 nan 8.190 nan 0.000 0.452 246 A N -0.217 122.669 122.820 0.110 0.000 1.972 246 A HA -0.172 4.149 4.320 0.003 0.000 0.219 246 A C 2.146 179.790 177.584 0.101 0.000 1.169 246 A CA 1.954 54.069 52.037 0.128 0.000 0.635 246 A CB -0.481 18.616 19.000 0.161 0.000 0.810 246 A HN 0.460 nan 8.150 nan 0.000 0.446 247 L N -0.120 121.153 121.223 0.085 0.000 2.027 247 L HA -0.083 4.259 4.340 0.003 0.000 0.206 247 L C 2.357 179.270 176.870 0.072 0.000 1.074 247 L CA 1.985 56.865 54.840 0.067 0.000 0.745 247 L CB -0.510 41.587 42.059 0.063 0.000 0.898 247 L HN 0.140 nan 8.230 nan 0.000 0.433 248 V N 0.123 120.080 119.914 0.072 0.000 2.358 248 V HA -0.149 3.972 4.120 0.003 0.000 0.246 248 V C 2.625 178.776 176.094 0.095 0.000 1.047 248 V CA 1.625 63.962 62.300 0.061 0.000 1.035 248 V CB -1.667 30.168 31.823 0.019 0.000 0.658 248 V HN 0.622 nan 8.190 nan 0.000 0.452 249 G N -0.211 108.678 108.800 0.149 0.000 2.418 249 G HA2 -0.202 3.760 3.960 0.003 0.000 0.217 249 G HA3 -0.202 3.760 3.960 0.003 0.000 0.217 249 G C 1.744 176.772 174.900 0.213 0.000 1.158 249 G CA 1.062 46.343 45.100 0.302 0.000 0.771 249 G HN 0.604 nan 8.290 nan 0.000 0.545 250 A N 0.580 123.461 122.820 0.103 0.000 1.930 250 A HA 0.131 4.453 4.320 0.003 0.000 0.217 250 A C 2.382 179.975 177.584 0.014 0.000 1.175 250 A CA 1.060 53.107 52.037 0.016 0.000 0.627 250 A CB -0.302 18.666 19.000 -0.053 0.000 0.815 250 A HN 0.366 nan 8.150 nan 0.000 0.443 251 I N -0.292 120.304 120.570 0.043 0.000 2.208 251 I HA -0.280 3.892 4.170 0.003 0.000 0.245 251 I C 2.283 178.442 176.117 0.070 0.000 1.097 251 I CA 1.390 62.722 61.300 0.053 0.000 1.363 251 I CB -0.291 37.784 38.000 0.125 0.000 1.051 251 I HN 0.316 nan 8.210 nan 0.000 0.413 252 I N 0.558 121.183 120.570 0.092 0.000 2.179 252 I HA -0.274 3.898 4.170 0.003 0.000 0.242 252 I C 2.736 178.906 176.117 0.088 0.000 1.088 252 I CA 1.435 62.798 61.300 0.106 0.000 1.357 252 I CB -0.464 37.649 38.000 0.189 0.000 1.051 252 I HN 0.169 nan 8.210 nan 0.000 0.409 253 A N 0.450 123.301 122.820 0.052 0.000 1.969 253 A HA -0.033 4.289 4.320 0.003 0.000 0.218 253 A C 2.447 180.062 177.584 0.053 0.000 1.169 253 A CA 1.619 53.650 52.037 -0.009 0.000 0.635 253 A CB -0.643 18.301 19.000 -0.093 0.000 0.810 253 A HN 0.427 nan 8.150 nan 0.000 0.445 254 A N -1.005 121.844 122.820 0.047 0.000 2.016 254 A HA 0.311 4.633 4.320 0.003 0.000 0.217 254 A C 2.086 179.719 177.584 0.082 0.000 1.162 254 A CA 1.411 53.493 52.037 0.074 0.000 0.662 254 A CB -0.652 18.362 19.000 0.024 0.000 0.812 254 A HN 0.701 nan 8.150 nan 0.000 0.450 255 G N -2.061 106.772 108.800 0.055 0.000 3.088 255 G HA2 0.237 4.198 3.960 0.003 0.000 0.217 255 G HA3 0.237 4.198 3.960 0.003 0.000 0.217 255 G C 1.125 176.035 174.900 0.016 0.000 1.159 255 G CA 1.043 46.170 45.100 0.046 0.000 0.760 255 G HN 0.358 nan 8.290 nan 0.000 0.550 256 T N 0.701 115.260 114.554 0.008 0.000 2.837 256 T HA 0.001 4.353 4.350 0.003 0.000 0.242 256 T C 1.846 176.459 174.700 -0.145 0.000 1.044 256 T CA 1.080 63.159 62.100 -0.035 0.000 1.202 256 T CB -0.156 68.718 68.868 0.009 0.000 0.905 256 T HN 0.022 nan 8.240 nan 0.000 0.413 257 D N 1.404 121.706 120.400 -0.162 0.000 2.144 257 D HA -0.079 4.563 4.640 0.003 0.000 0.200 257 D C 2.511 178.409 176.300 -0.670 0.000 0.978 257 D CA 1.670 55.413 54.000 -0.428 0.000 0.833 257 D CB -0.751 39.914 40.800 -0.225 0.000 0.961 257 D HN 0.536 nan 8.370 nan 0.000 0.470 258 T N -1.525 112.770 114.554 -0.433 0.000 2.635 258 T HA -0.194 4.157 4.350 0.003 0.000 0.267 258 T C 2.022 176.564 174.700 -0.264 0.000 1.040 258 T CA 2.125 64.013 62.100 -0.355 0.000 1.156 258 T CB -1.040 67.810 68.868 -0.030 0.000 0.863 258 T HN 0.013 nan 8.240 nan 0.000 0.430 259 T N 2.082 116.528 114.554 -0.180 0.000 2.867 259 T HA 0.167 4.519 4.350 0.003 0.000 0.268 259 T C 1.996 176.587 174.700 -0.181 0.000 1.057 259 T CA 1.074 63.104 62.100 -0.115 0.000 1.136 259 T CB -0.473 68.361 68.868 -0.057 0.000 0.874 259 T HN 0.406 nan 8.240 nan 0.000 0.466 260 I N 0.178 120.548 120.570 -0.332 0.000 2.163 260 I HA -0.223 3.949 4.170 0.003 0.000 0.243 260 I C 2.163 178.080 176.117 -0.332 0.000 1.085 260 I CA 1.639 62.700 61.300 -0.399 0.000 1.347 260 I CB -0.442 37.177 38.000 -0.634 0.000 1.044 260 I HN 0.230 nan 8.210 nan 0.000 0.408 261 Y N 0.042 120.227 120.300 -0.192 0.000 2.314 261 Y HA -0.168 4.383 4.550 0.003 0.000 0.293 261 Y C 2.207 178.051 175.900 -0.093 0.000 1.129 261 Y CA 0.558 58.563 58.100 -0.158 0.000 1.201 261 Y CB -0.854 37.352 38.460 -0.422 0.000 0.999 261 Y HN 0.109 nan 8.280 nan 0.000 0.541 262 L N 0.366 121.579 121.223 -0.017 0.000 1.989 262 L HA -0.206 4.135 4.340 0.003 0.000 0.211 262 L C 2.057 179.017 176.870 0.149 0.000 1.071 262 L CA 1.740 56.608 54.840 0.046 0.000 0.749 262 L CB -0.955 41.126 42.059 0.037 0.000 0.890 262 L HN 0.198 nan 8.230 nan 0.000 0.431 263 I N -0.335 120.298 120.570 0.104 0.000 2.179 263 I HA -0.311 3.861 4.170 0.003 0.000 0.242 263 I C 2.612 178.848 176.117 0.198 0.000 1.088 263 I CA 1.333 62.712 61.300 0.132 0.000 1.357 263 I CB -0.721 37.305 38.000 0.044 0.000 1.051 263 I HN 0.401 nan 8.210 nan 0.000 0.409 264 A N 0.581 123.526 122.820 0.209 0.000 1.877 264 A HA -0.199 4.123 4.320 0.003 0.000 0.216 264 A C 2.102 179.856 177.584 0.282 0.000 1.186 264 A CA 1.504 53.682 52.037 0.235 0.000 0.620 264 A CB -0.954 18.194 19.000 0.246 0.000 0.822 264 A HN 0.316 nan 8.150 nan 0.000 0.443 265 F N 0.243 120.259 119.950 0.110 0.000 2.216 265 F HA -0.065 4.463 4.527 0.002 0.000 0.300 265 F C 2.741 178.598 175.800 0.094 0.000 1.085 265 F CA 0.597 58.657 58.000 0.101 0.000 1.326 265 F CB -0.612 38.450 39.000 0.104 0.000 1.027 265 F HN 0.267 nan 8.300 nan 0.000 0.497 266 A N -0.332 122.676 122.820 0.313 0.000 1.877 266 A HA -0.123 4.199 4.320 0.003 0.000 0.216 266 A C 2.415 180.161 177.584 0.271 0.000 1.186 266 A CA 1.897 54.094 52.037 0.266 0.000 0.620 266 A CB -1.214 17.948 19.000 0.270 0.000 0.822 266 A HN 0.147 nan 8.150 nan 0.000 0.443 267 V N -0.111 119.975 119.914 0.288 0.000 2.295 267 V HA -0.232 3.890 4.120 0.003 0.000 0.246 267 V C 2.506 178.746 176.094 0.243 0.000 1.049 267 V CA 1.968 64.467 62.300 0.331 0.000 1.024 267 V CB -0.823 31.107 31.823 0.179 0.000 0.648 267 V HN 0.604 nan 8.190 nan 0.000 0.447 268 L N 0.832 122.126 121.223 0.119 0.000 2.012 268 L HA -0.187 4.155 4.340 0.003 0.000 0.210 268 L C 2.147 179.019 176.870 0.003 0.000 1.073 268 L CA 2.064 56.922 54.840 0.029 0.000 0.748 268 L CB -1.162 40.849 42.059 -0.081 0.000 0.891 268 L HN 0.331 nan 8.230 nan 0.000 0.431 269 N N -0.652 118.017 118.700 -0.050 0.000 2.309 269 N HA -0.106 4.636 4.740 0.003 0.000 0.182 269 N C 1.862 177.279 175.510 -0.155 0.000 1.018 269 N CA 1.399 54.300 53.050 -0.249 0.000 0.876 269 N CB -0.043 38.093 38.487 -0.585 0.000 0.972 269 N HN 0.418 nan 8.380 nan 0.000 0.434 270 L N 0.590 121.837 121.223 0.041 0.000 2.179 270 L HA 0.012 4.354 4.340 0.003 0.000 0.208 270 L C 2.190 179.081 176.870 0.036 0.000 1.096 270 L CA 0.378 55.246 54.840 0.047 0.000 0.779 270 L CB -0.203 41.812 42.059 -0.075 0.000 0.922 270 L HN 0.079 nan 8.230 nan 0.000 0.443 271 L N -0.607 120.706 121.223 0.150 0.000 2.093 271 L HA -0.169 4.172 4.340 0.003 0.000 0.208 271 L C 2.643 179.550 176.870 0.061 0.000 1.085 271 L CA 1.188 56.111 54.840 0.138 0.000 0.755 271 L CB -0.421 41.733 42.059 0.158 0.000 0.904 271 L HN 0.196 nan 8.230 nan 0.000 0.435 272 R N -0.792 119.726 120.500 0.029 0.000 2.189 272 R HA 0.030 4.372 4.340 0.003 0.000 0.218 272 R C 0.272 176.582 176.300 0.016 0.000 1.074 272 R CA 0.413 56.519 56.100 0.011 0.000 0.991 272 R CB 0.162 30.452 30.300 -0.015 0.000 0.883 272 R HN 0.137 nan 8.270 nan 0.000 0.457 273 S N 0.879 116.599 115.700 0.033 0.000 2.406 273 S HA 0.230 4.702 4.470 0.003 0.000 0.224 273 S C -2.143 172.477 174.600 0.032 0.000 1.426 273 S CA -1.186 57.052 58.200 0.062 0.000 1.179 273 S CB 1.747 65.061 63.200 0.190 0.000 1.042 273 S HN -0.042 nan 8.310 nan 0.000 0.479 274 P HA -0.225 nan 4.420 nan 0.000 0.217 274 P C 1.367 178.651 177.300 -0.025 0.000 1.148 274 P CA 1.190 64.284 63.100 -0.011 0.000 0.828 274 P CB 0.129 31.828 31.700 -0.002 0.000 0.783 275 E N -0.263 119.925 120.200 -0.020 0.000 2.072 275 E HA -0.138 4.214 4.350 0.003 0.000 0.191 275 E C 2.059 178.625 176.600 -0.057 0.000 0.985 275 E CA 1.197 57.574 56.400 -0.038 0.000 0.801 275 E CB -1.083 28.592 29.700 -0.042 0.000 0.750 275 E HN 0.115 nan 8.360 nan 0.000 0.452 276 A N 1.921 124.716 122.820 -0.041 0.000 1.858 276 A HA -0.149 4.173 4.320 0.003 0.000 0.216 276 A C 2.279 179.817 177.584 -0.077 0.000 1.190 276 A CA 1.376 53.373 52.037 -0.068 0.000 0.617 276 A CB -0.734 18.291 19.000 0.042 0.000 0.827 276 A HN 0.273 nan 8.150 nan 0.000 0.443 277 L N -0.052 121.118 121.223 -0.089 0.000 2.043 277 L HA -0.180 4.162 4.340 0.003 0.000 0.212 277 L C 2.157 178.940 176.870 -0.146 0.000 1.075 277 L CA 2.366 57.087 54.840 -0.199 0.000 0.752 277 L CB -0.730 41.170 42.059 -0.265 0.000 0.891 277 L HN 0.379 nan 8.230 nan 0.000 0.432 278 E N -0.407 119.737 120.200 -0.094 0.000 2.153 278 E HA -0.178 4.173 4.350 0.003 0.000 0.194 278 E C 2.313 178.875 176.600 -0.063 0.000 0.988 278 E CA 1.325 57.685 56.400 -0.067 0.000 0.811 278 E CB -0.296 29.375 29.700 -0.048 0.000 0.746 278 E HN 0.542 nan 8.360 nan 0.000 0.466 279 L N 0.064 121.244 121.223 -0.072 0.000 2.109 279 L HA -0.108 4.234 4.340 0.003 0.000 0.207 279 L C 2.368 179.201 176.870 -0.061 0.000 1.086 279 L CA 0.522 55.321 54.840 -0.067 0.000 0.760 279 L CB -0.168 41.841 42.059 -0.084 0.000 0.910 279 L HN -0.032 nan 8.230 nan 0.000 0.437 280 V N -0.504 119.367 119.914 -0.072 0.000 2.719 280 V HA -0.176 3.946 4.120 0.003 0.000 0.252 280 V C 2.317 178.387 176.094 -0.040 0.000 1.065 280 V CA 1.308 63.575 62.300 -0.055 0.000 1.086 280 V CB -0.381 31.405 31.823 -0.061 0.000 0.700 280 V HN 0.374 nan 8.190 nan 0.000 0.467 281 K N 0.483 120.852 120.400 -0.052 0.000 2.062 281 K HA -0.017 4.305 4.320 0.003 0.000 0.205 281 K C 2.334 178.922 176.600 -0.019 0.000 1.051 281 K CA 1.343 57.613 56.287 -0.029 0.000 0.941 281 K CB -0.311 32.169 32.500 -0.034 0.000 0.719 281 K HN 0.449 nan 8.250 nan 0.000 0.440 282 A N 1.381 124.185 122.820 -0.027 0.000 1.873 282 A HA -0.109 4.212 4.320 0.003 0.000 0.215 282 A C 0.543 178.116 177.584 -0.018 0.000 1.186 282 A CA 1.189 53.212 52.037 -0.022 0.000 0.616 282 A CB -0.020 18.964 19.000 -0.027 0.000 0.823 282 A HN 0.229 nan 8.150 nan 0.000 0.442 283 E N -0.678 119.509 120.200 -0.021 0.000 2.489 283 E HA 0.259 4.611 4.350 0.003 0.000 0.232 283 E C -2.229 174.365 176.600 -0.010 0.000 0.990 283 E CA -1.854 54.536 56.400 -0.016 0.000 0.768 283 E CB 1.408 31.095 29.700 -0.022 0.000 1.270 283 E HN 0.202 nan 8.360 nan 0.000 0.423 284 P HA -0.174 nan 4.420 nan 0.000 0.218 284 P C 1.430 178.739 177.300 0.014 0.000 1.146 284 P CA 0.918 64.025 63.100 0.012 0.000 0.813 284 P CB 0.271 31.982 31.700 0.018 0.000 0.778 285 G N -0.734 108.070 108.800 0.007 0.000 2.535 285 G HA2 -0.200 3.761 3.960 0.003 0.000 0.218 285 G HA3 -0.200 3.761 3.960 0.003 0.000 0.218 285 G C 1.224 176.127 174.900 0.005 0.000 1.122 285 G CA 0.174 45.278 45.100 0.007 0.000 0.769 285 G HN 0.209 nan 8.290 nan 0.000 0.549 286 L N -0.025 121.197 121.223 -0.002 0.000 2.554 286 L HA 0.320 4.662 4.340 0.003 0.000 0.226 286 L C 2.433 179.305 176.870 0.003 0.000 1.137 286 L CA 0.710 55.543 54.840 -0.011 0.000 0.863 286 L CB -0.159 41.880 42.059 -0.033 0.000 0.985 286 L HN 0.218 nan 8.230 nan 0.000 0.451 287 M N -0.857 118.757 119.600 0.023 0.000 2.108 287 M HA -0.185 4.296 4.480 0.003 0.000 0.261 287 M C 2.297 178.635 176.300 0.063 0.000 1.066 287 M CA 1.634 56.965 55.300 0.051 0.000 1.107 287 M CB -0.456 32.186 32.600 0.070 0.000 1.356 287 M HN 0.062 nan 8.290 nan 0.000 0.406 288 R N 0.095 120.625 120.500 0.052 0.000 2.094 288 R HA -0.185 4.157 4.340 0.003 0.000 0.239 288 R C 2.091 178.426 176.300 0.059 0.000 1.137 288 R CA 2.096 58.229 56.100 0.055 0.000 0.943 288 R CB -1.328 28.994 30.300 0.038 0.000 0.850 288 R HN 0.547 nan 8.270 nan 0.000 0.433 289 N N 0.145 118.866 118.700 0.036 0.000 2.188 289 N HA -0.100 4.642 4.740 0.003 0.000 0.184 289 N C 1.500 177.025 175.510 0.026 0.000 1.018 289 N CA 1.586 54.652 53.050 0.026 0.000 0.858 289 N CB -0.161 38.323 38.487 -0.004 0.000 0.989 289 N HN 0.263 nan 8.380 nan 0.000 0.426 290 A N 0.245 123.077 122.820 0.020 0.000 1.933 290 A HA -0.054 4.267 4.320 0.003 0.000 0.218 290 A C 2.194 179.878 177.584 0.166 0.000 1.175 290 A CA 0.969 53.026 52.037 0.033 0.000 0.628 290 A CB -0.657 18.367 19.000 0.040 0.000 0.814 290 A HN 0.365 nan 8.150 nan 0.000 0.444 291 L N -0.750 120.570 121.223 0.161 0.000 2.156 291 L HA -0.112 4.230 4.340 0.003 0.000 0.208 291 L C 1.839 178.835 176.870 0.209 0.000 1.095 291 L CA 1.011 55.972 54.840 0.202 0.000 0.770 291 L CB -0.504 41.660 42.059 0.175 0.000 0.914 291 L HN 0.268 nan 8.230 nan 0.000 0.439 292 D N -0.045 120.462 120.400 0.178 0.000 2.144 292 D HA -0.198 4.443 4.640 0.003 0.000 0.200 292 D C 2.027 178.426 176.300 0.165 0.000 0.978 292 D CA 1.040 55.153 54.000 0.188 0.000 0.833 292 D CB 0.079 40.973 40.800 0.156 0.000 0.961 292 D HN 0.247 nan 8.370 nan 0.000 0.470 293 E N 0.800 121.091 120.200 0.150 0.000 2.204 293 E HA -0.096 4.256 4.350 0.003 0.000 0.194 293 E C 1.908 178.741 176.600 0.388 0.000 0.989 293 E CA 0.418 56.916 56.400 0.164 0.000 0.824 293 E CB -0.118 29.574 29.700 -0.012 0.000 0.756 293 E HN -0.019 nan 8.360 nan 0.000 0.477 294 V N 0.678 120.858 119.914 0.443 0.000 2.287 294 V HA -0.256 3.866 4.120 0.003 0.000 0.248 294 V C 2.360 178.621 176.094 0.278 0.000 1.053 294 V CA 1.814 64.367 62.300 0.422 0.000 1.027 294 V CB -0.431 31.588 31.823 0.326 0.000 0.646 294 V HN 0.364 nan 8.190 nan 0.000 0.447 295 L N -0.768 120.560 121.223 0.175 0.000 2.217 295 L HA -0.053 4.289 4.340 0.003 0.000 0.211 295 L C 2.711 179.607 176.870 0.044 0.000 1.107 295 L CA 0.874 55.750 54.840 0.060 0.000 0.783 295 L CB -0.544 41.491 42.059 -0.040 0.000 0.919 295 L HN 0.239 nan 8.230 nan 0.000 0.442 296 R N 0.362 120.898 120.500 0.061 0.000 2.062 296 R HA -0.154 4.187 4.340 0.003 0.000 0.226 296 R C 2.252 178.525 176.300 -0.046 0.000 1.125 296 R CA 1.611 57.674 56.100 -0.061 0.000 0.966 296 R CB -0.532 29.680 30.300 -0.146 0.000 0.861 296 R HN 0.253 nan 8.270 nan 0.000 0.433 297 F N 0.907 120.820 119.950 -0.063 0.000 2.234 297 F HA 0.008 4.537 4.527 0.003 0.000 0.296 297 F C 0.260 175.968 175.800 -0.154 0.000 1.089 297 F CA 1.049 58.985 58.000 -0.105 0.000 1.343 297 F CB 0.121 39.180 39.000 0.099 0.000 1.040 297 F HN -0.065 nan 8.300 nan 0.000 0.498 298 D N 0.726 121.077 120.400 -0.082 0.000 2.772 298 D HA 0.086 4.727 4.640 0.003 0.000 0.326 298 D C -0.948 175.500 176.300 0.245 0.000 1.207 298 D CA -0.270 53.739 54.000 0.014 0.000 0.777 298 D CB -0.684 40.159 40.800 0.071 0.000 1.169 298 D HN 0.123 nan 8.370 nan 0.000 0.506 299 N N 1.522 120.324 118.700 0.170 0.000 2.412 299 N HA -0.029 4.713 4.740 0.003 0.000 0.254 299 N C 1.759 177.249 175.510 -0.034 0.000 1.232 299 N CA 0.052 53.129 53.050 0.045 0.000 0.880 299 N CB 0.864 39.376 38.487 0.041 0.000 1.076 299 N HN 0.422 nan 8.380 nan 0.000 0.458 300 I N 1.307 121.726 120.570 -0.252 0.000 3.001 300 I HA 0.023 4.195 4.170 0.003 0.000 0.268 300 I C 0.305 176.383 176.117 -0.065 0.000 1.267 300 I CA 0.369 61.396 61.300 -0.455 0.000 1.472 300 I CB 0.006 37.637 38.000 -0.615 0.000 1.089 300 I HN 0.298 nan 8.210 nan 0.000 0.468 301 L N 1.998 123.226 121.223 0.007 0.000 2.367 301 L HA 0.236 4.577 4.340 0.003 0.000 0.275 301 L C 1.731 178.596 176.870 -0.008 0.000 1.129 301 L CA 0.013 54.876 54.840 0.038 0.000 0.839 301 L CB 1.076 43.148 42.059 0.022 0.000 1.133 301 L HN 0.230 nan 8.230 nan 0.000 0.453 302 R N 2.894 123.385 120.500 -0.016 0.000 2.066 302 R HA -0.106 4.235 4.340 0.003 0.000 0.232 302 R C 1.295 177.581 176.300 -0.024 0.000 1.131 302 R CA 1.860 57.953 56.100 -0.011 0.000 0.955 302 R CB 0.147 30.388 30.300 -0.099 0.000 0.851 302 R HN 0.692 nan 8.270 nan 0.000 0.432 303 I N -2.431 118.075 120.570 -0.106 0.000 3.632 303 I HA 0.366 4.538 4.170 0.003 0.000 0.246 303 I C 1.129 177.214 176.117 -0.054 0.000 1.125 303 I CA 0.495 61.693 61.300 -0.171 0.000 1.519 303 I CB 0.947 38.621 38.000 -0.544 0.000 1.555 303 I HN 0.405 nan 8.210 nan 0.000 0.452 304 G N -0.395 108.452 108.800 0.079 0.000 2.534 304 G HA2 0.236 4.197 3.960 0.003 0.000 0.142 304 G HA3 0.236 4.197 3.960 0.003 0.000 0.142 304 G C -0.983 174.004 174.900 0.146 0.000 1.178 304 G CA 0.206 45.375 45.100 0.114 0.000 1.037 304 G HN 0.176 nan 8.290 nan 0.000 0.474 305 T N -0.861 113.692 114.554 -0.002 0.000 2.907 305 T HA 0.729 5.081 4.350 0.003 0.000 0.290 305 T C -0.581 173.781 174.700 -0.564 0.000 1.066 305 T CA 0.282 62.243 62.100 -0.231 0.000 1.012 305 T CB 1.310 70.056 68.868 -0.203 0.000 1.184 305 T HN 1.738 nan 8.240 nan 0.000 0.522 306 V N 1.001 120.434 119.914 -0.802 0.000 2.815 306 V HA 0.928 5.049 4.120 0.003 0.000 0.314 306 V C -0.786 174.709 176.094 -0.998 0.000 1.064 306 V CA -1.009 60.633 62.300 -1.097 0.000 0.952 306 V CB 1.837 32.821 31.823 -1.398 0.000 1.020 306 V HN 0.827 nan 8.190 nan 0.000 0.439 307 R N 1.523 121.390 120.500 -1.054 0.000 2.855 307 R HA 0.704 5.046 4.340 0.003 0.000 0.266 307 R C -1.805 173.910 176.300 -0.974 0.000 1.034 307 R CA -0.581 55.031 56.100 -0.814 0.000 0.944 307 R CB 2.121 32.129 30.300 -0.488 0.000 1.219 307 R HN 0.797 nan 8.270 nan 0.000 0.474 308 F N -0.217 119.663 119.950 -0.117 0.000 2.556 308 F HA 0.556 5.085 4.527 0.003 0.000 0.314 308 F C 0.398 176.191 175.800 -0.012 0.000 1.106 308 F CA -1.124 56.848 58.000 -0.046 0.000 0.911 308 F CB 1.928 40.883 39.000 -0.076 0.000 1.190 308 F HN 0.534 nan 8.300 nan 0.000 0.448 309 A N 3.223 126.124 122.820 0.136 0.000 2.491 309 A HA 0.330 4.652 4.320 0.003 0.000 0.261 309 A C 1.041 178.585 177.584 -0.066 0.000 1.101 309 A CA -0.339 51.624 52.037 -0.124 0.000 0.772 309 A CB 0.148 19.094 19.000 -0.091 0.000 1.043 309 A HN 0.982 nan 8.150 nan 0.000 0.501 310 R N 0.563 120.972 120.500 -0.152 0.000 2.299 310 R HA 0.041 4.382 4.340 0.003 0.000 0.197 310 R C 0.418 176.674 176.300 -0.074 0.000 0.971 310 R CA 0.999 57.052 56.100 -0.078 0.000 1.030 310 R CB -0.005 30.247 30.300 -0.079 0.000 0.932 310 R HN 0.954 nan 8.270 nan 0.000 0.477 311 Q N -0.898 118.839 119.800 -0.105 0.000 2.702 311 Q HA 0.191 4.533 4.340 0.003 0.000 0.289 311 Q C -1.897 174.056 176.000 -0.079 0.000 0.923 311 Q CA -1.053 54.705 55.803 -0.075 0.000 0.787 311 Q CB 0.862 29.553 28.738 -0.078 0.000 1.476 311 Q HN -0.226 nan 8.270 nan 0.000 0.402 312 D N 1.652 122.026 120.400 -0.042 0.000 2.443 312 D HA 0.490 5.131 4.640 0.003 0.000 0.239 312 D C -0.218 176.052 176.300 -0.049 0.000 1.136 312 D CA 0.549 54.532 54.000 -0.029 0.000 0.879 312 D CB 0.615 41.410 40.800 -0.007 0.000 1.195 312 D HN 0.566 nan 8.370 nan 0.000 0.443 313 L N -1.608 119.587 121.223 -0.046 0.000 2.710 313 L HA 0.630 4.971 4.340 0.003 0.000 0.260 313 L C -0.951 175.912 176.870 -0.011 0.000 0.993 313 L CA -1.178 53.643 54.840 -0.032 0.000 0.877 313 L CB 1.816 43.843 42.059 -0.054 0.000 1.461 313 L HN -0.115 nan 8.230 nan 0.000 0.413 314 E N 0.690 120.896 120.200 0.011 0.000 2.175 314 E HA 0.597 4.949 4.350 0.003 0.000 0.278 314 E C -1.988 174.649 176.600 0.062 0.000 0.969 314 E CA -0.130 56.271 56.400 0.001 0.000 0.796 314 E CB 1.664 31.352 29.700 -0.020 0.000 1.104 314 E HN 0.521 nan 8.360 nan 0.000 0.395 315 Y N 2.361 122.592 120.300 -0.115 0.000 2.330 315 Y HA 0.178 4.730 4.550 0.003 0.000 0.324 315 Y C -0.387 175.442 175.900 -0.119 0.000 1.093 315 Y CA -0.777 57.272 58.100 -0.086 0.000 1.103 315 Y CB 1.075 39.511 38.460 -0.039 0.000 1.183 315 Y HN 0.689 nan 8.280 nan 0.000 0.433 316 C N 3.697 122.892 119.300 -0.176 0.000 4.331 316 C HA -0.154 4.307 4.460 0.003 0.000 0.293 316 C C 1.510 176.478 174.990 -0.037 0.000 1.436 316 C CA 1.458 60.426 59.018 -0.082 0.000 1.993 316 C CB -2.004 25.753 27.740 0.029 0.000 1.266 316 C HN 1.801 nan 8.230 nan 0.000 0.795 317 G N -1.684 107.084 108.800 -0.053 0.000 2.141 317 G HA2 0.274 4.235 3.960 0.003 0.000 0.231 317 G HA3 0.274 4.235 3.960 0.003 0.000 0.231 317 G C -0.167 174.711 174.900 -0.037 0.000 0.984 317 G CA 0.500 45.583 45.100 -0.028 0.000 0.660 317 G HN 2.284 nan 8.290 nan 0.000 0.525 318 A N -0.216 122.535 122.820 -0.115 0.000 2.355 318 A HA 0.839 5.160 4.320 0.003 0.000 0.324 318 A C 0.322 177.763 177.584 -0.238 0.000 1.117 318 A CA 0.242 52.127 52.037 -0.254 0.000 0.785 318 A CB 1.400 19.979 19.000 -0.702 0.000 1.254 318 A HN 0.944 nan 8.150 nan 0.000 0.453 319 S N 2.005 117.618 115.700 -0.144 0.000 2.592 319 S HA 0.352 4.824 4.470 0.003 0.000 0.305 319 S C -0.146 174.433 174.600 -0.035 0.000 1.118 319 S CA -0.106 58.063 58.200 -0.052 0.000 1.075 319 S CB -0.627 62.594 63.200 0.036 0.000 1.107 319 S HN 0.500 nan 8.310 nan 0.000 0.503 320 I N 3.722 124.214 120.570 -0.131 0.000 2.371 320 I HA 0.267 4.439 4.170 0.003 0.000 0.290 320 I C 0.359 176.517 176.117 0.069 0.000 1.028 320 I CA -0.701 60.568 61.300 -0.051 0.000 1.345 320 I CB 0.669 38.539 38.000 -0.217 0.000 1.407 320 I HN 0.177 nan 8.210 nan 0.000 0.501 321 K N 5.421 125.930 120.400 0.181 0.000 2.087 321 K HA 0.303 4.625 4.320 0.003 0.000 0.255 321 K C -0.266 176.396 176.600 0.104 0.000 0.988 321 K CA -0.966 55.393 56.287 0.121 0.000 0.915 321 K CB 0.990 33.568 32.500 0.130 0.000 1.043 321 K HN 0.434 nan 8.250 nan 0.000 0.457 322 K N 0.194 120.627 120.400 0.054 0.000 2.511 322 K HA -0.015 4.307 4.320 0.003 0.000 0.280 322 K C 0.688 177.341 176.600 0.089 0.000 1.008 322 K CA 1.426 57.738 56.287 0.041 0.000 1.050 322 K CB -0.215 32.294 32.500 0.016 0.000 0.889 322 K HN 0.764 nan 8.250 nan 0.000 0.484 323 G N 2.651 111.523 108.800 0.120 0.000 2.179 323 G HA2 -0.264 3.698 3.960 0.003 0.000 0.260 323 G HA3 -0.264 3.698 3.960 0.003 0.000 0.260 323 G C -0.289 174.824 174.900 0.354 0.000 0.977 323 G CA 0.262 45.476 45.100 0.190 0.000 0.641 323 G HN 0.696 nan 8.290 nan 0.000 0.533 324 E N 0.000 120.404 120.200 0.339 0.000 2.331 324 E HA 0.469 4.821 4.350 0.003 0.000 0.272 324 E C 0.602 177.465 176.600 0.439 0.000 1.036 324 E CA -0.456 56.209 56.400 0.441 0.000 0.864 324 E CB 0.966 30.946 29.700 0.466 0.000 1.035 324 E HN 0.431 nan 8.360 nan 0.000 0.408 325 M N 2.751 122.593 119.600 0.404 0.000 2.250 325 M HA 0.203 4.685 4.480 0.003 0.000 0.344 325 M C -1.263 174.985 176.300 -0.087 0.000 1.150 325 M CA -0.329 54.934 55.300 -0.061 0.000 1.147 325 M CB 0.737 33.170 32.600 -0.279 0.000 1.498 325 M HN 0.191 nan 8.290 nan 0.000 0.461 326 V N 5.220 124.916 119.914 -0.362 0.000 2.577 326 V HA 0.416 4.538 4.120 0.003 0.000 0.303 326 V C -1.059 174.757 176.094 -0.462 0.000 1.042 326 V CA -0.640 61.509 62.300 -0.252 0.000 0.872 326 V CB 1.577 33.251 31.823 -0.249 0.000 0.998 326 V HN 0.724 nan 8.190 nan 0.000 0.423 327 F N 4.360 124.116 119.950 -0.324 0.000 2.411 327 F HA 0.539 5.068 4.527 0.003 0.000 0.350 327 F C -0.103 175.475 175.800 -0.370 0.000 1.114 327 F CA -0.537 57.264 58.000 -0.331 0.000 1.135 327 F CB 1.526 40.400 39.000 -0.210 0.000 1.120 327 F HN 0.255 nan 8.300 nan 0.000 0.495 328 L N 5.732 126.848 121.223 -0.179 0.000 2.261 328 L HA 0.203 4.545 4.340 0.003 0.000 0.289 328 L C -0.281 176.526 176.870 -0.104 0.000 1.059 328 L CA -0.370 54.326 54.840 -0.240 0.000 0.816 328 L CB 0.693 42.501 42.059 -0.419 0.000 1.191 328 L HN 0.422 nan 8.230 nan 0.000 0.431 329 L N 5.372 126.517 121.223 -0.129 0.000 2.415 329 L HA 0.136 4.478 4.340 0.003 0.000 0.269 329 L C 1.286 178.130 176.870 -0.043 0.000 1.244 329 L CA 0.541 55.310 54.840 -0.119 0.000 1.113 329 L CB -0.409 41.529 42.059 -0.202 0.000 1.352 329 L HN 0.478 nan 8.230 nan 0.000 0.433 330 I N 4.294 124.860 120.570 -0.007 0.000 2.163 330 I HA -0.158 4.014 4.170 0.003 0.000 0.243 330 I C -0.301 175.852 176.117 0.060 0.000 1.085 330 I CA 1.296 62.620 61.300 0.040 0.000 1.347 330 I CB -2.205 35.829 38.000 0.056 0.000 1.044 330 I HN 0.426 nan 8.210 nan 0.000 0.408 331 P HA -0.088 nan 4.420 nan 0.000 0.222 331 P C 2.059 179.460 177.300 0.169 0.000 1.147 331 P CA 1.341 64.506 63.100 0.109 0.000 0.790 331 P CB 0.083 31.771 31.700 -0.021 0.000 0.780 332 S N -0.506 115.247 115.700 0.088 0.000 2.348 332 S HA -0.018 4.454 4.470 0.003 0.000 0.219 332 S C 2.034 176.716 174.600 0.137 0.000 1.033 332 S CA 0.982 59.243 58.200 0.102 0.000 0.974 332 S CB -1.060 62.160 63.200 0.034 0.000 0.868 332 S HN 0.055 nan 8.310 nan 0.000 0.459 333 A N 1.487 124.384 122.820 0.129 0.000 1.986 333 A HA 0.017 4.339 4.320 0.003 0.000 0.220 333 A C 2.015 179.815 177.584 0.361 0.000 1.171 333 A CA 1.387 53.550 52.037 0.211 0.000 0.640 333 A CB -0.760 18.312 19.000 0.119 0.000 0.811 333 A HN 0.605 nan 8.150 nan 0.000 0.451 334 L N -1.385 119.986 121.223 0.248 0.000 2.599 334 L HA 0.067 4.408 4.340 0.003 0.000 0.230 334 L C 1.593 178.471 176.870 0.012 0.000 1.141 334 L CA 0.113 55.045 54.840 0.153 0.000 0.877 334 L CB -0.167 41.898 42.059 0.010 0.000 1.009 334 L HN 0.203 nan 8.230 nan 0.000 0.447 335 R N -0.350 120.223 120.500 0.121 0.000 2.507 335 R HA 0.138 4.480 4.340 0.003 0.000 0.298 335 R C -0.179 176.227 176.300 0.176 0.000 0.999 335 R CA -0.076 56.076 56.100 0.087 0.000 1.082 335 R CB -0.152 30.171 30.300 0.038 0.000 1.246 335 R HN 0.076 nan 8.270 nan 0.000 0.553 336 D N 0.378 120.941 120.400 0.272 0.000 2.346 336 D HA 0.045 4.686 4.640 0.003 0.000 0.260 336 D C 1.117 177.521 176.300 0.174 0.000 1.252 336 D CA 0.187 54.314 54.000 0.212 0.000 0.895 336 D CB 1.234 42.172 40.800 0.229 0.000 1.097 336 D HN 0.252 nan 8.370 nan 0.000 0.489 337 G N 2.392 111.262 108.800 0.116 0.000 2.598 337 G HA2 -0.204 3.758 3.960 0.003 0.000 0.215 337 G HA3 -0.204 3.758 3.960 0.003 0.000 0.215 337 G C 1.400 176.320 174.900 0.032 0.000 1.131 337 G CA 1.060 46.210 45.100 0.082 0.000 0.785 337 G HN 0.591 nan 8.290 nan 0.000 0.539 338 T N -2.387 112.181 114.554 0.024 0.000 3.118 338 T HA 0.158 4.510 4.350 0.003 0.000 0.260 338 T C 1.745 176.386 174.700 -0.098 0.000 1.139 338 T CA 0.990 63.090 62.100 0.001 0.000 1.085 338 T CB 0.385 69.292 68.868 0.065 0.000 0.934 338 T HN 0.022 nan 8.240 nan 0.000 0.518 339 V N -1.145 118.627 119.914 -0.236 0.000 3.137 339 V HA 0.421 4.543 4.120 0.003 0.000 0.236 339 V C -0.165 175.488 176.094 -0.736 0.000 1.260 339 V CA -0.093 61.831 62.300 -0.626 0.000 1.244 339 V CB 0.189 31.313 31.823 -1.165 0.000 1.016 339 V HN 0.412 nan 8.190 nan 0.000 0.477 340 F N 0.695 120.571 119.950 -0.124 0.000 2.426 340 F HA 0.586 5.115 4.527 0.003 0.000 0.348 340 F C 0.623 176.399 175.800 -0.041 0.000 1.124 340 F CA -0.520 57.435 58.000 -0.074 0.000 1.008 340 F CB 1.403 40.376 39.000 -0.045 0.000 1.139 340 F HN -0.205 nan 8.300 nan 0.000 0.452 341 S N 2.760 118.519 115.700 0.100 0.000 2.564 341 S HA 0.281 4.753 4.470 0.003 0.000 0.278 341 S C 0.369 175.009 174.600 0.067 0.000 1.333 341 S CA -0.654 57.580 58.200 0.057 0.000 1.048 341 S CB 0.337 63.549 63.200 0.021 0.000 0.900 341 S HN 0.672 nan 8.310 nan 0.000 0.505 342 R N 0.610 121.138 120.500 0.047 0.000 3.188 342 R HA -0.131 4.210 4.340 0.003 0.000 0.247 342 R C -2.131 174.204 176.300 0.059 0.000 0.918 342 R CA 0.364 56.486 56.100 0.038 0.000 0.629 342 R CB -1.531 28.775 30.300 0.010 0.000 1.087 342 R HN 0.546 nan 8.270 nan 0.000 0.462 343 P HA -0.130 nan 4.420 nan 0.000 0.222 343 P C 0.199 177.559 177.300 0.100 0.000 1.147 343 P CA 1.100 64.265 63.100 0.108 0.000 0.790 343 P CB 0.216 31.995 31.700 0.133 0.000 0.780 344 D N -0.338 120.118 120.400 0.092 0.000 2.358 344 D HA 0.115 4.757 4.640 0.003 0.000 0.224 344 D C 0.127 176.545 176.300 0.197 0.000 1.123 344 D CA 0.068 54.155 54.000 0.145 0.000 0.833 344 D CB 0.566 41.405 40.800 0.066 0.000 0.946 344 D HN 0.076 nan 8.370 nan 0.000 0.505 345 V N 1.596 121.548 119.914 0.063 0.000 2.448 345 V HA 0.209 4.330 4.120 0.003 0.000 0.295 345 V C -0.354 175.523 176.094 -0.363 0.000 1.025 345 V CA -1.075 61.152 62.300 -0.122 0.000 0.859 345 V CB 1.876 33.650 31.823 -0.082 0.000 0.988 345 V HN -0.033 nan 8.190 nan 0.000 0.431 346 F N 4.924 124.284 119.950 -0.982 0.000 2.462 346 F HA 0.412 4.940 4.527 0.003 0.000 0.360 346 F C 0.100 175.641 175.800 -0.431 0.000 1.134 346 F CA -0.530 56.863 58.000 -1.012 0.000 1.148 346 F CB 0.228 38.511 39.000 -1.194 0.000 1.147 346 F HN 0.552 nan 8.300 nan 0.000 0.550 347 D N 5.685 125.724 120.400 -0.602 0.000 2.420 347 D HA 0.132 4.774 4.640 0.003 0.000 0.255 347 D C 0.676 176.683 176.300 -0.488 0.000 1.185 347 D CA -0.372 53.351 54.000 -0.461 0.000 0.904 347 D CB 1.122 41.781 40.800 -0.235 0.000 1.102 347 D HN 0.347 nan 8.370 nan 0.000 0.534 348 V N 2.205 121.765 119.914 -0.591 0.000 3.444 348 V HA 0.087 4.209 4.120 0.003 0.000 0.271 348 V C 1.472 177.436 176.094 -0.218 0.000 1.188 348 V CA 0.845 62.888 62.300 -0.428 0.000 1.168 348 V CB -0.602 30.979 31.823 -0.404 0.000 0.810 348 V HN 0.338 nan 8.190 nan 0.000 0.500 349 R N 0.723 121.111 120.500 -0.186 0.000 2.308 349 R HA 0.245 4.586 4.340 0.003 0.000 0.202 349 R C 1.224 177.477 176.300 -0.079 0.000 0.898 349 R CA -0.178 55.856 56.100 -0.110 0.000 1.046 349 R CB 0.146 30.388 30.300 -0.097 0.000 1.026 349 R HN 0.734 nan 8.270 nan 0.000 0.512 350 R N 1.376 121.822 120.500 -0.089 0.000 2.784 350 R HA 0.001 4.342 4.340 0.003 0.000 0.266 350 R C -0.377 175.922 176.300 -0.001 0.000 1.044 350 R CA -0.276 55.802 56.100 -0.035 0.000 1.151 350 R CB 0.334 30.621 30.300 -0.021 0.000 1.037 350 R HN -0.236 nan 8.270 nan 0.000 0.478 351 D N 1.445 121.861 120.400 0.027 0.000 2.358 351 D HA -0.016 4.626 4.640 0.003 0.000 0.258 351 D C 0.266 176.629 176.300 0.106 0.000 1.223 351 D CA 0.208 54.236 54.000 0.046 0.000 0.886 351 D CB 1.146 41.965 40.800 0.031 0.000 1.120 351 D HN 0.685 nan 8.370 nan 0.000 0.482 352 T N -0.344 114.273 114.554 0.104 0.000 3.134 352 T HA 0.079 4.431 4.350 0.003 0.000 0.260 352 T C 1.621 176.432 174.700 0.184 0.000 1.027 352 T CA -0.291 61.904 62.100 0.158 0.000 0.913 352 T CB 0.093 69.024 68.868 0.106 0.000 1.046 352 T HN 0.127 nan 8.240 nan 0.000 0.553 353 S N 2.070 117.851 115.700 0.135 0.000 2.387 353 S HA -0.047 4.425 4.470 0.003 0.000 0.230 353 S C 2.343 177.031 174.600 0.147 0.000 1.035 353 S CA 1.253 59.518 58.200 0.110 0.000 1.014 353 S CB -0.561 62.676 63.200 0.061 0.000 0.836 353 S HN 0.818 nan 8.310 nan 0.000 0.466 354 A N 0.872 123.797 122.820 0.176 0.000 2.206 354 A HA 0.236 4.557 4.320 0.003 0.000 0.211 354 A C 1.193 179.058 177.584 0.470 0.000 1.158 354 A CA 0.087 52.237 52.037 0.188 0.000 0.761 354 A CB -0.299 18.562 19.000 -0.233 0.000 0.801 354 A HN 0.351 nan 8.150 nan 0.000 0.473 355 S N -0.342 115.632 115.700 0.456 0.000 2.563 355 S HA 0.197 4.669 4.470 0.003 0.000 0.294 355 S C 0.668 175.425 174.600 0.262 0.000 1.279 355 S CA -0.160 58.259 58.200 0.365 0.000 1.069 355 S CB 0.037 63.352 63.200 0.192 0.000 0.828 355 S HN 0.384 nan 8.310 nan 0.000 0.497 356 L N 4.854 126.203 121.223 0.211 0.000 2.667 356 L HA 0.262 4.604 4.340 0.003 0.000 0.232 356 L C 2.294 179.158 176.870 -0.010 0.000 1.138 356 L CA 0.254 55.108 54.840 0.025 0.000 0.921 356 L CB -0.580 41.456 42.059 -0.037 0.000 1.180 356 L HN 0.833 nan 8.230 nan 0.000 0.487 357 A N 0.035 122.862 122.820 0.011 0.000 1.997 357 A HA -0.228 4.093 4.320 0.003 0.000 0.221 357 A C 1.548 178.978 177.584 -0.257 0.000 1.172 357 A CA 1.772 53.730 52.037 -0.131 0.000 0.645 357 A CB -0.606 18.271 19.000 -0.206 0.000 0.813 357 A HN 0.523 nan 8.150 nan 0.000 0.454 358 Y N -0.734 119.570 120.300 0.006 0.000 2.607 358 Y HA 0.428 4.980 4.550 0.003 0.000 0.266 358 Y C 1.434 177.301 175.900 -0.054 0.000 1.178 358 Y CA 0.133 58.233 58.100 0.002 0.000 1.226 358 Y CB -0.043 38.421 38.460 0.006 0.000 1.144 358 Y HN 0.574 nan 8.280 nan 0.000 0.528 359 G N 0.939 109.694 108.800 -0.076 0.000 2.760 359 G HA2 -0.119 3.843 3.960 0.003 0.000 0.246 359 G HA3 -0.119 3.843 3.960 0.003 0.000 0.246 359 G C -0.990 173.596 174.900 -0.523 0.000 1.359 359 G CA -1.014 43.856 45.100 -0.383 0.000 0.861 359 G HN 0.101 nan 8.290 nan 0.000 0.541 360 R N -0.391 119.675 120.500 -0.724 0.000 2.707 360 R HA 0.763 5.105 4.340 0.003 0.000 0.272 360 R C 0.644 176.901 176.300 -0.072 0.000 1.011 360 R CA 0.618 56.492 56.100 -0.377 0.000 0.893 360 R CB 1.040 31.058 30.300 -0.470 0.000 1.233 360 R HN 2.803 nan 8.270 nan 0.000 0.464 361 G N 2.379 111.190 108.800 0.019 0.000 2.615 361 G HA2 -0.208 3.754 3.960 0.003 0.000 0.218 361 G HA3 -0.208 3.754 3.960 0.003 0.000 0.218 361 G C -1.788 173.189 174.900 0.128 0.000 1.339 361 G CA -0.218 44.943 45.100 0.103 0.000 0.884 361 G HN 0.417 nan 8.290 nan 0.000 0.559 362 P HA -0.051 nan 4.420 nan 0.000 0.220 362 P C 0.949 178.359 177.300 0.184 0.000 1.148 362 P CA 1.625 64.823 63.100 0.163 0.000 0.803 362 P CB -0.133 31.672 31.700 0.175 0.000 0.782 363 H N -0.982 118.218 119.070 0.217 0.000 2.529 363 H HA 0.154 4.711 4.556 0.003 0.000 0.277 363 H C 0.603 176.049 175.328 0.196 0.000 1.004 363 H CA -0.435 55.761 56.048 0.248 0.000 1.167 363 H CB 0.228 30.100 29.762 0.183 0.000 1.445 363 H HN -0.028 nan 8.280 nan 0.000 0.554 364 V N 1.872 121.904 119.914 0.196 0.000 2.814 364 V HA -0.138 3.983 4.120 0.003 0.000 0.307 364 V C 0.747 176.907 176.094 0.111 0.000 1.089 364 V CA -0.186 62.182 62.300 0.113 0.000 1.212 364 V CB 0.370 32.221 31.823 0.048 0.000 0.912 364 V HN 0.549 nan 8.190 nan 0.000 0.497 365 C N 10.078 129.453 119.300 0.126 0.000 2.592 365 C HA 0.274 4.736 4.460 0.003 0.000 0.408 365 C C -0.207 174.769 174.990 -0.022 0.000 1.436 365 C CA -0.637 58.443 59.018 0.103 0.000 1.595 365 C CB 0.004 27.881 27.740 0.229 0.000 2.487 365 C HN 0.936 nan 8.230 nan 0.000 0.610 366 P HA 0.075 nan 4.420 nan 0.000 0.225 366 P C 1.229 178.292 177.300 -0.396 0.000 1.156 366 P CA 1.573 64.487 63.100 -0.310 0.000 0.787 366 P CB -0.077 31.302 31.700 -0.536 0.000 0.802 367 G N 0.222 108.837 108.800 -0.308 0.000 3.088 367 G HA2 -0.037 3.925 3.960 0.003 0.000 0.212 367 G HA3 -0.037 3.925 3.960 0.003 0.000 0.212 367 G C 1.406 176.282 174.900 -0.041 0.000 1.173 367 G CA -0.016 44.996 45.100 -0.148 0.000 0.779 367 G HN 0.201 nan 8.290 nan 0.000 0.540 368 V N 0.803 120.631 119.914 -0.143 0.000 2.324 368 V HA -0.223 3.898 4.120 0.003 0.000 0.250 368 V C 2.799 178.738 176.094 -0.257 0.000 1.060 368 V CA 3.009 65.055 62.300 -0.425 0.000 1.042 368 V CB -0.270 31.151 31.823 -0.671 0.000 0.650 368 V HN 0.362 nan 8.190 nan 0.000 0.450 369 S N -0.341 115.298 115.700 -0.102 0.000 2.368 369 S HA -0.119 4.352 4.470 0.003 0.000 0.224 369 S C 1.702 176.313 174.600 0.017 0.000 1.029 369 S CA 1.617 59.797 58.200 -0.034 0.000 0.988 369 S CB -0.401 62.807 63.200 0.014 0.000 0.838 369 S HN 0.521 nan 8.310 nan 0.000 0.462 370 L N 2.133 123.403 121.223 0.078 0.000 2.012 370 L HA -0.035 4.307 4.340 0.003 0.000 0.210 370 L C 2.369 179.278 176.870 0.066 0.000 1.073 370 L CA 1.970 56.866 54.840 0.093 0.000 0.748 370 L CB -1.208 40.957 42.059 0.177 0.000 0.891 370 L HN 0.251 nan 8.230 nan 0.000 0.431 371 A N -0.508 122.352 122.820 0.067 0.000 1.883 371 A HA -0.249 4.072 4.320 0.003 0.000 0.217 371 A C 2.445 180.078 177.584 0.081 0.000 1.186 371 A CA 1.994 54.085 52.037 0.090 0.000 0.624 371 A CB -0.568 18.539 19.000 0.178 0.000 0.822 371 A HN 0.499 nan 8.150 nan 0.000 0.444 372 R N -1.289 119.237 120.500 0.044 0.000 2.081 372 R HA -0.083 4.258 4.340 0.003 0.000 0.235 372 R C 2.142 178.474 176.300 0.052 0.000 1.131 372 R CA 1.346 57.478 56.100 0.052 0.000 0.960 372 R CB -0.507 29.794 30.300 0.003 0.000 0.856 372 R HN 0.505 nan 8.270 nan 0.000 0.436 373 L N 1.628 122.874 121.223 0.038 0.000 2.017 373 L HA -0.167 4.175 4.340 0.003 0.000 0.208 373 L C 1.740 178.635 176.870 0.042 0.000 1.073 373 L CA 1.856 56.718 54.840 0.037 0.000 0.745 373 L CB -0.349 41.727 42.059 0.028 0.000 0.894 373 L HN 0.123 nan 8.230 nan 0.000 0.432 374 E N -0.324 119.899 120.200 0.038 0.000 2.085 374 E HA -0.246 4.106 4.350 0.003 0.000 0.194 374 E C 2.126 178.748 176.600 0.036 0.000 0.994 374 E CA 1.274 57.689 56.400 0.025 0.000 0.801 374 E CB -0.376 29.331 29.700 0.012 0.000 0.743 374 E HN 0.672 nan 8.360 nan 0.000 0.453 375 A N 1.212 124.068 122.820 0.061 0.000 1.929 375 A HA -0.210 4.111 4.320 0.003 0.000 0.216 375 A C 2.028 179.679 177.584 0.113 0.000 1.176 375 A CA 1.258 53.349 52.037 0.090 0.000 0.628 375 A CB -0.337 18.733 19.000 0.115 0.000 0.816 375 A HN 0.192 nan 8.150 nan 0.000 0.444 376 E N -0.191 120.067 120.200 0.097 0.000 2.058 376 E HA -0.187 4.165 4.350 0.003 0.000 0.194 376 E C 1.870 178.533 176.600 0.105 0.000 0.997 376 E CA 1.419 57.880 56.400 0.100 0.000 0.801 376 E CB -0.205 29.540 29.700 0.075 0.000 0.746 376 E HN 0.681 nan 8.360 nan 0.000 0.450 377 I N 0.588 121.208 120.570 0.084 0.000 2.179 377 I HA -0.264 3.907 4.170 0.003 0.000 0.242 377 I C 2.530 178.720 176.117 0.122 0.000 1.088 377 I CA 1.060 62.411 61.300 0.086 0.000 1.357 377 I CB -0.278 37.756 38.000 0.057 0.000 1.051 377 I HN 0.151 nan 8.210 nan 0.000 0.409 378 A N 0.258 123.144 122.820 0.109 0.000 1.873 378 A HA -0.120 4.202 4.320 0.003 0.000 0.215 378 A C 2.378 180.144 177.584 0.303 0.000 1.186 378 A CA 1.716 53.846 52.037 0.156 0.000 0.616 378 A CB -0.856 18.128 19.000 -0.026 0.000 0.823 378 A HN 0.232 nan 8.150 nan 0.000 0.442 379 V N -0.173 119.892 119.914 0.252 0.000 2.407 379 V HA -0.069 4.053 4.120 0.003 0.000 0.245 379 V C 2.829 179.121 176.094 0.330 0.000 1.041 379 V CA 1.619 64.105 62.300 0.310 0.000 1.040 379 V CB -1.544 30.471 31.823 0.319 0.000 0.671 379 V HN 0.579 nan 8.190 nan 0.000 0.455 380 G N 0.133 109.081 108.800 0.247 0.000 2.491 380 G HA2 -0.281 3.681 3.960 0.003 0.000 0.218 380 G HA3 -0.281 3.681 3.960 0.003 0.000 0.218 380 G C 1.708 176.725 174.900 0.195 0.000 1.180 380 G CA 1.788 47.014 45.100 0.210 0.000 0.774 380 G HN 0.447 nan 8.290 nan 0.000 0.562 381 T N 0.856 115.512 114.554 0.171 0.000 2.684 381 T HA -0.112 4.240 4.350 0.003 0.000 0.267 381 T C 2.282 177.053 174.700 0.118 0.000 1.036 381 T CA 1.115 63.297 62.100 0.138 0.000 1.148 381 T CB -0.192 68.774 68.868 0.162 0.000 0.863 381 T HN 0.245 nan 8.240 nan 0.000 0.436 382 I N -0.181 120.455 120.570 0.111 0.000 2.286 382 I HA -0.161 4.011 4.170 0.003 0.000 0.248 382 I C 1.753 177.843 176.117 -0.046 0.000 1.115 382 I CA 1.565 62.840 61.300 -0.042 0.000 1.392 382 I CB -0.090 37.720 38.000 -0.317 0.000 1.065 382 I HN 0.226 nan 8.210 nan 0.000 0.418 383 F N 0.291 120.304 119.950 0.105 0.000 2.367 383 F HA -0.022 4.507 4.527 0.004 0.000 0.298 383 F C 2.582 178.405 175.800 0.038 0.000 1.094 383 F CA 0.593 58.642 58.000 0.081 0.000 1.409 383 F CB -0.147 38.898 39.000 0.075 0.000 1.064 383 F HN -0.130 nan 8.300 nan 0.000 0.528 384 R N -0.256 120.349 120.500 0.176 0.000 2.090 384 R HA -0.060 4.282 4.340 0.003 0.000 0.228 384 R C 2.115 178.380 176.300 -0.058 0.000 1.110 384 R CA 0.909 57.046 56.100 0.062 0.000 0.973 384 R CB -0.132 30.195 30.300 0.045 0.000 0.869 384 R HN 0.090 nan 8.270 nan 0.000 0.440 385 R N -0.844 119.570 120.500 -0.145 0.000 2.161 385 R HA 0.042 4.384 4.340 0.003 0.000 0.213 385 R C -0.064 175.718 176.300 -0.864 0.000 1.055 385 R CA 0.957 56.750 56.100 -0.512 0.000 0.996 385 R CB 0.439 30.380 30.300 -0.598 0.000 0.901 385 R HN 0.014 nan 8.270 nan 0.000 0.456 386 F N -0.086 119.817 119.950 -0.079 0.000 2.646 386 F HA 0.337 4.866 4.527 0.003 0.000 0.336 386 F C -1.755 174.050 175.800 0.008 0.000 1.437 386 F CA -2.039 55.910 58.000 -0.085 0.000 1.142 386 F CB 1.826 40.710 39.000 -0.193 0.000 1.530 386 F HN -0.105 nan 8.300 nan 0.000 0.591 387 P HA -0.148 nan 4.420 nan 0.000 0.225 387 P C 0.632 178.048 177.300 0.193 0.000 1.148 387 P CA 1.395 64.615 63.100 0.199 0.000 0.779 387 P CB 0.447 32.205 31.700 0.096 0.000 0.780 388 E N -0.785 119.505 120.200 0.150 0.000 2.463 388 E HA 0.105 4.456 4.350 0.003 0.000 0.193 388 E C 0.992 177.665 176.600 0.121 0.000 1.041 388 E CA -0.560 55.911 56.400 0.117 0.000 0.879 388 E CB -0.453 29.294 29.700 0.078 0.000 0.997 388 E HN 0.374 nan 8.360 nan 0.000 0.478 389 M N 1.667 121.357 119.600 0.150 0.000 2.240 389 M HA -0.081 4.400 4.480 0.003 0.000 0.346 389 M C -0.321 176.040 176.300 0.103 0.000 1.236 389 M CA 1.113 56.460 55.300 0.080 0.000 0.986 389 M CB 0.346 32.942 32.600 -0.007 0.000 1.786 389 M HN -0.250 nan 8.290 nan 0.000 0.457 390 K N 5.008 125.439 120.400 0.050 0.000 2.426 390 K HA 0.443 4.765 4.320 0.003 0.000 0.251 390 K C -1.252 175.368 176.600 0.033 0.000 0.941 390 K CA -0.912 55.408 56.287 0.055 0.000 0.808 390 K CB 2.064 34.589 32.500 0.041 0.000 1.265 390 K HN 0.729 nan 8.250 nan 0.000 0.432 391 L N 3.415 124.662 121.223 0.038 0.000 2.534 391 L HA -0.008 4.334 4.340 0.003 0.000 0.271 391 L C 1.555 178.432 176.870 0.012 0.000 1.178 391 L CA 0.579 55.432 54.840 0.022 0.000 0.907 391 L CB 0.470 42.543 42.059 0.023 0.000 1.164 391 L HN 0.678 nan 8.230 nan 0.000 0.482 392 K N 3.167 123.569 120.400 0.003 0.000 2.116 392 K HA -0.041 4.280 4.320 0.003 0.000 0.203 392 K C 0.442 177.042 176.600 0.000 0.000 1.052 392 K CA 1.001 57.288 56.287 0.000 0.000 0.952 392 K CB 0.423 32.920 32.500 -0.004 0.000 0.729 392 K HN 0.748 nan 8.250 nan 0.000 0.446 393 E N -0.540 119.658 120.200 -0.004 0.000 2.417 393 E HA 0.029 4.381 4.350 0.003 0.000 0.280 393 E C -1.471 175.125 176.600 -0.007 0.000 1.112 393 E CA -0.497 55.901 56.400 -0.002 0.000 0.863 393 E CB 0.398 30.096 29.700 -0.003 0.000 1.346 393 E HN -0.029 nan 8.360 nan 0.000 0.443 394 T N 3.376 117.931 114.554 0.001 0.000 2.905 394 T HA 0.176 4.528 4.350 0.003 0.000 0.299 394 T C -2.054 172.638 174.700 -0.015 0.000 1.024 394 T CA -0.339 61.766 62.100 0.008 0.000 1.151 394 T CB -0.201 68.683 68.868 0.027 0.000 0.987 394 T HN 0.276 nan 8.240 nan 0.000 0.535 395 P HA 0.172 nan 4.420 nan 0.000 0.269 395 P C -0.589 176.617 177.300 -0.157 0.000 1.209 395 P CA -0.364 62.641 63.100 -0.159 0.000 0.776 395 P CB 0.463 31.989 31.700 -0.289 0.000 0.876 396 V N 3.658 123.439 119.914 -0.222 0.000 2.439 396 V HA 0.309 4.431 4.120 0.003 0.000 0.282 396 V C 0.250 176.163 176.094 -0.301 0.000 1.039 396 V CA -0.147 62.068 62.300 -0.141 0.000 0.913 396 V CB 0.129 31.907 31.823 -0.075 0.000 0.983 396 V HN 0.364 nan 8.190 nan 0.000 0.460 397 F N 2.023 121.913 119.950 -0.101 0.000 2.483 397 F HA 0.810 5.339 4.527 0.004 0.000 0.329 397 F C 0.942 176.620 175.800 -0.202 0.000 1.064 397 F CA -0.043 57.876 58.000 -0.135 0.000 0.986 397 F CB 1.964 40.868 39.000 -0.160 0.000 1.218 397 F HN 0.620 nan 8.300 nan 0.000 0.484 398 G N -0.236 108.554 108.800 -0.017 0.000 3.122 398 G HA2 0.359 4.320 3.960 0.003 0.000 0.180 398 G HA3 0.359 4.320 3.960 0.003 0.000 0.180 398 G C -1.441 173.268 174.900 -0.318 0.000 1.279 398 G CA -0.368 44.637 45.100 -0.157 0.000 0.987 398 G HN 0.571 nan 8.290 nan 0.000 0.589 399 Y N -0.286 120.146 120.300 0.220 0.000 2.696 399 Y HA 0.319 4.870 4.550 0.002 0.000 0.255 399 Y C 0.675 176.764 175.900 0.314 0.000 1.103 399 Y CA -0.765 57.495 58.100 0.268 0.000 1.126 399 Y CB 0.021 38.617 38.460 0.228 0.000 1.197 399 Y HN 0.421 nan 8.280 nan 0.000 0.574 400 H N 4.347 123.595 119.070 0.297 0.000 3.094 400 H HA -0.008 4.550 4.556 0.002 0.000 0.320 400 H C -1.662 173.845 175.328 0.298 0.000 1.000 400 H CA -0.961 55.255 56.048 0.280 0.000 1.413 400 H CB 1.560 31.498 29.762 0.293 0.000 1.405 400 H HN 0.176 nan 8.280 nan 0.000 0.586 401 P HA -0.081 nan 4.420 nan 0.000 0.222 401 P C 0.574 178.062 177.300 0.313 0.000 1.147 401 P CA 1.609 64.943 63.100 0.390 0.000 0.790 401 P CB 0.306 32.107 31.700 0.168 0.000 0.780 402 A N -2.162 120.877 122.820 0.365 0.000 2.127 402 A HA 0.334 4.656 4.320 0.003 0.000 0.204 402 A C 0.710 178.076 177.584 -0.364 0.000 1.243 402 A CA 0.023 51.984 52.037 -0.127 0.000 0.887 402 A CB -0.082 18.641 19.000 -0.462 0.000 0.933 402 A HN 0.070 nan 8.150 nan 0.000 0.479 403 F N -0.199 119.787 119.950 0.060 0.000 2.546 403 F HA 0.468 4.997 4.527 0.003 0.000 0.320 403 F C 0.481 176.213 175.800 -0.113 0.000 1.076 403 F CA -1.040 56.859 58.000 -0.167 0.000 0.928 403 F CB 1.614 40.346 39.000 -0.446 0.000 1.189 403 F HN -0.136 nan 8.300 nan 0.000 0.465 404 R N 2.274 122.830 120.500 0.094 0.000 3.688 404 R HA 0.082 4.424 4.340 0.003 0.000 0.194 404 R C -0.559 175.816 176.300 0.124 0.000 1.677 404 R CA -0.419 55.760 56.100 0.131 0.000 1.351 404 R CB -1.011 29.388 30.300 0.166 0.000 1.338 404 R HN 0.461 nan 8.270 nan 0.000 0.731 405 N N 2.750 121.409 118.700 -0.068 0.000 2.442 405 N HA 0.025 4.767 4.740 0.003 0.000 0.265 405 N C -0.198 175.209 175.510 -0.172 0.000 1.138 405 N CA 0.018 52.768 53.050 -0.501 0.000 0.956 405 N CB 1.044 39.420 38.487 -0.184 0.000 1.067 405 N HN 0.269 nan 8.380 nan 0.000 0.474 406 I N 1.724 122.157 120.570 -0.230 0.000 2.396 406 I HA 0.022 4.194 4.170 0.003 0.000 0.289 406 I C 1.352 177.425 176.117 -0.073 0.000 1.056 406 I CA -0.248 60.838 61.300 -0.356 0.000 1.365 406 I CB 0.738 38.525 38.000 -0.356 0.000 1.407 406 I HN 0.553 nan 8.210 nan 0.000 0.509 407 E N 3.380 123.496 120.200 -0.140 0.000 2.190 407 E HA -0.015 4.336 4.350 0.003 0.000 0.191 407 E C 0.119 176.683 176.600 -0.060 0.000 0.978 407 E CA 0.499 56.879 56.400 -0.033 0.000 0.839 407 E CB 0.347 30.034 29.700 -0.021 0.000 0.787 407 E HN 0.729 nan 8.360 nan 0.000 0.473 408 S N 0.199 115.823 115.700 -0.127 0.000 2.533 408 S HA 0.505 4.977 4.470 0.003 0.000 0.271 408 S C -1.274 173.237 174.600 -0.149 0.000 1.143 408 S CA -1.033 57.099 58.200 -0.114 0.000 0.891 408 S CB 1.984 65.131 63.200 -0.087 0.000 1.105 408 S HN 0.042 nan 8.310 nan 0.000 0.468 409 L N 2.570 123.723 121.223 -0.116 0.000 2.490 409 L HA 0.570 4.912 4.340 0.003 0.000 0.256 409 L C -1.345 175.483 176.870 -0.071 0.000 1.089 409 L CA -0.323 54.456 54.840 -0.101 0.000 0.916 409 L CB 0.453 42.464 42.059 -0.079 0.000 1.188 409 L HN 0.854 nan 8.230 nan 0.000 0.476 410 N N 2.582 121.246 118.700 -0.061 0.000 2.444 410 N HA 0.674 5.416 4.740 0.003 0.000 0.271 410 N C -0.578 174.921 175.510 -0.017 0.000 1.069 410 N CA -0.209 52.815 53.050 -0.043 0.000 0.965 410 N CB 1.653 40.115 38.487 -0.041 0.000 1.092 410 N HN 0.424 nan 8.380 nan 0.000 0.476 411 V N -0.340 119.577 119.914 0.005 0.000 3.141 411 V HA 0.662 4.783 4.120 0.003 0.000 0.312 411 V C -0.595 175.495 176.094 -0.005 0.000 1.157 411 V CA -1.013 61.288 62.300 0.002 0.000 1.041 411 V CB 1.685 33.503 31.823 -0.009 0.000 1.071 411 V HN 0.425 nan 8.190 nan 0.000 0.441 412 I N 2.010 122.564 120.570 -0.026 0.000 2.355 412 I HA 0.382 4.554 4.170 0.003 0.000 0.288 412 I C 0.880 176.944 176.117 -0.089 0.000 0.999 412 I CA -0.345 60.928 61.300 -0.045 0.000 1.163 412 I CB 1.659 39.648 38.000 -0.018 0.000 1.316 412 I HN 0.642 nan 8.210 nan 0.000 0.454 413 L N 5.297 126.404 121.223 -0.194 0.000 2.005 413 L HA -0.037 4.304 4.340 0.003 0.000 0.207 413 L C 0.638 177.486 176.870 -0.038 0.000 1.072 413 L CA 1.320 55.978 54.840 -0.303 0.000 0.744 413 L CB -0.284 41.255 42.059 -0.867 0.000 0.895 413 L HN 0.532 nan 8.230 nan 0.000 0.433 414 K N 0.563 120.964 120.400 0.002 0.000 2.540 414 K HA 0.391 4.713 4.320 0.003 0.000 0.218 414 K C -2.510 174.108 176.600 0.029 0.000 1.017 414 K CA -1.645 54.682 56.287 0.066 0.000 1.029 414 K CB 0.602 33.166 32.500 0.107 0.000 1.348 414 K HN -0.072 nan 8.250 nan 0.000 0.508 415 P HA 0.235 nan 4.420 nan 0.000 0.275 415 P C -0.442 176.870 177.300 0.019 0.000 1.228 415 P CA -0.337 62.774 63.100 0.018 0.000 0.786 415 P CB 1.355 33.068 31.700 0.020 0.000 0.927 416 S N 0.000 115.709 115.700 0.014 0.000 2.498 416 S HA 0.000 4.472 4.470 0.003 0.000 0.327 416 S CA 0.000 58.208 58.200 0.013 0.000 1.107 416 S CB 0.000 63.208 63.200 0.014 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517