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 2wn5_1_A DATA FIRST_RESID 24 DATA SEQUENCE KEWERKEAER IEQKLERSEK EALESYKKDS VEISKYSQTR NYFYDYQIEA DATA SEQUENCE NSREKEYKEL RNAISKNKID KPMYVYYFES PEKFAFNKVI RTENQNEISL DATA SEQUENCE EKFNEFKETI QNKLFKQDGF KDISLYEPGK GDEKPTPLLM HLKLPRNTGM DATA SEQUENCE LPYTNXNNVS TLIEQGYSIK IDKIVRIVID GKHYIKAEAS VVSSLDFKDD DATA SEQUENCE VSKGDSWGKA NYNDWSNKLT PNELADVNDY MRGGYTAINN YLISNGPVNN DATA SEQUENCE PNPELDSKIT NIENALKREP IPTNLTVYRR SGPQEFGLTL TSPEYDFNKL DATA SEQUENCE ENIDAFKSKW EGQALSYPNF ISTSIGSVNM SAFAKRKIVL RITIPKGSPG DATA SEQUENCE AYLSAIPGYX XEYEVLLNHG SKFKINKIDS YKDGTITKLI VDATLIP 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.497 176.600 -0.172 0.000 0.988 24 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 24 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 25 E N 1.112 121.305 120.200 -0.012 0.000 2.267 25 E HA -0.157 4.244 4.350 0.086 0.000 0.197 25 E C 1.710 178.315 176.600 0.010 0.000 0.998 25 E CA 1.848 58.240 56.400 -0.014 0.000 0.830 25 E CB -1.318 28.405 29.700 0.038 0.000 0.751 25 E HN 0.994 nan 8.360 nan 0.000 0.491 26 W N 0.012 121.315 121.300 0.005 0.000 2.425 26 W HA -0.003 4.709 4.660 0.086 0.000 0.277 26 W C 1.759 178.291 176.519 0.021 0.000 1.231 26 W CA 1.603 58.955 57.345 0.013 0.000 1.248 26 W CB -0.658 28.810 29.460 0.015 0.000 1.117 26 W HN 0.455 nan 8.180 nan 0.000 0.568 27 E N 2.382 122.052 120.200 -0.884 0.000 2.072 27 E HA -0.229 4.173 4.350 0.086 0.000 0.191 27 E C 2.121 178.526 176.600 -0.326 0.000 0.985 27 E CA 1.844 57.737 56.400 -0.845 0.000 0.801 27 E CB -0.973 28.201 29.700 -0.878 0.000 0.750 27 E HN 0.460 nan 8.360 nan 0.000 0.452 28 R N -0.172 120.196 120.500 -0.221 0.000 2.092 28 R HA -0.112 4.280 4.340 0.086 0.000 0.231 28 R C 2.340 178.612 176.300 -0.045 0.000 1.119 28 R CA 1.355 57.388 56.100 -0.112 0.000 0.970 28 R CB 0.028 30.276 30.300 -0.086 0.000 0.864 28 R HN 0.179 nan 8.270 nan 0.000 0.440 29 K N 0.532 120.927 120.400 -0.009 0.000 2.097 29 K HA -0.176 4.196 4.320 0.086 0.000 0.205 29 K C 1.912 178.548 176.600 0.060 0.000 1.050 29 K CA 1.405 57.718 56.287 0.043 0.000 0.938 29 K CB -0.139 32.413 32.500 0.087 0.000 0.718 29 K HN 0.195 nan 8.250 nan 0.000 0.442 30 E N 1.284 121.529 120.200 0.075 0.000 2.110 30 E HA -0.112 4.289 4.350 0.086 0.000 0.193 30 E C 1.761 178.391 176.600 0.050 0.000 0.988 30 E CA 1.443 57.902 56.400 0.098 0.000 0.804 30 E CB -0.182 29.615 29.700 0.162 0.000 0.745 30 E HN 0.222 nan 8.360 nan 0.000 0.458 31 A N 0.683 123.507 122.820 0.008 0.000 1.933 31 A HA -0.228 4.144 4.320 0.086 0.000 0.218 31 A C 2.064 179.669 177.584 0.035 0.000 1.175 31 A CA 1.785 53.830 52.037 0.013 0.000 0.628 31 A CB -0.622 18.364 19.000 -0.024 0.000 0.814 31 A HN 0.394 nan 8.150 nan 0.000 0.444 32 E N -0.871 119.347 120.200 0.030 0.000 2.077 32 E HA -0.200 4.201 4.350 0.086 0.000 0.193 32 E C 2.311 178.934 176.600 0.038 0.000 0.989 32 E CA 1.083 57.504 56.400 0.035 0.000 0.800 32 E CB -0.177 29.541 29.700 0.030 0.000 0.746 32 E HN 0.587 nan 8.360 nan 0.000 0.452 33 R N 0.735 121.262 120.500 0.044 0.000 2.081 33 R HA -0.142 4.250 4.340 0.086 0.000 0.235 33 R C 2.178 178.501 176.300 0.040 0.000 1.131 33 R CA 1.092 57.219 56.100 0.045 0.000 0.960 33 R CB -0.032 30.303 30.300 0.058 0.000 0.856 33 R HN 0.130 nan 8.270 nan 0.000 0.436 34 I N 1.143 121.739 120.570 0.043 0.000 2.286 34 I HA -0.203 4.018 4.170 0.086 0.000 0.248 34 I C 1.977 178.111 176.117 0.029 0.000 1.115 34 I CA 1.356 62.678 61.300 0.037 0.000 1.392 34 I CB -1.126 36.900 38.000 0.043 0.000 1.065 34 I HN 0.263 nan 8.210 nan 0.000 0.418 35 E N 0.476 120.697 120.200 0.035 0.000 2.130 35 E HA -0.234 4.168 4.350 0.086 0.000 0.196 35 E C 2.005 178.614 176.600 0.014 0.000 0.998 35 E CA 1.084 57.500 56.400 0.027 0.000 0.806 35 E CB 0.061 29.785 29.700 0.039 0.000 0.738 35 E HN 0.434 nan 8.360 nan 0.000 0.459 36 Q N -0.073 119.737 119.800 0.018 0.000 2.472 36 Q HA -0.050 4.342 4.340 0.086 0.000 0.208 36 Q C 1.368 177.373 176.000 0.009 0.000 0.958 36 Q CA 0.639 56.449 55.803 0.013 0.000 0.932 36 Q CB 0.196 28.945 28.738 0.017 0.000 1.007 36 Q HN 0.241 nan 8.270 nan 0.000 0.508 37 K N 0.041 120.446 120.400 0.009 0.000 2.365 37 K HA 0.070 4.442 4.320 0.086 0.000 0.199 37 K C 0.601 177.199 176.600 -0.004 0.000 1.045 37 K CA 0.203 56.493 56.287 0.005 0.000 0.962 37 K CB 0.211 32.715 32.500 0.008 0.000 0.759 37 K HN 0.127 nan 8.250 nan 0.000 0.469 38 L N 1.894 123.112 121.223 -0.009 0.000 2.395 38 L HA 0.105 4.497 4.340 0.086 0.000 0.269 38 L C 0.655 177.515 176.870 -0.018 0.000 1.133 38 L CA -0.699 54.129 54.840 -0.020 0.000 0.812 38 L CB 0.570 42.609 42.059 -0.032 0.000 1.125 38 L HN 0.072 nan 8.230 nan 0.000 0.452 39 E N 1.807 121.994 120.200 -0.022 0.000 2.422 39 E HA 0.016 4.418 4.350 0.086 0.000 0.260 39 E C 0.995 177.584 176.600 -0.020 0.000 1.108 39 E CA -0.193 56.196 56.400 -0.018 0.000 0.943 39 E CB 0.589 30.278 29.700 -0.019 0.000 0.961 39 E HN 0.391 nan 8.360 nan 0.000 0.443 40 R N 0.862 121.354 120.500 -0.014 0.000 2.091 40 R HA -0.134 4.258 4.340 0.086 0.000 0.238 40 R C 2.148 178.437 176.300 -0.018 0.000 1.136 40 R CA 1.704 57.796 56.100 -0.013 0.000 0.959 40 R CB -0.959 29.336 30.300 -0.008 0.000 0.856 40 R HN 0.624 nan 8.270 nan 0.000 0.437 41 S N 0.537 116.226 115.700 -0.019 0.000 2.423 41 S HA -0.105 4.417 4.470 0.086 0.000 0.231 41 S C 1.762 176.341 174.600 -0.035 0.000 1.014 41 S CA 0.966 59.153 58.200 -0.022 0.000 0.965 41 S CB -0.085 63.105 63.200 -0.017 0.000 0.785 41 S HN 0.384 nan 8.310 nan 0.000 0.495 42 E N 1.554 121.728 120.200 -0.043 0.000 2.072 42 E HA -0.032 4.370 4.350 0.086 0.000 0.190 42 E C 2.188 178.743 176.600 -0.075 0.000 0.982 42 E CA 0.918 57.278 56.400 -0.067 0.000 0.803 42 E CB -0.110 29.550 29.700 -0.067 0.000 0.755 42 E HN 0.547 nan 8.360 nan 0.000 0.453 43 K N 0.959 121.327 120.400 -0.053 0.000 2.074 43 K HA -0.241 4.131 4.320 0.086 0.000 0.209 43 K C 2.220 178.794 176.600 -0.044 0.000 1.048 43 K CA 1.453 57.712 56.287 -0.046 0.000 0.926 43 K CB -0.110 32.375 32.500 -0.025 0.000 0.713 43 K HN 0.137 nan 8.250 nan 0.000 0.444 44 E N 0.667 120.846 120.200 -0.036 0.000 2.058 44 E HA -0.216 4.185 4.350 0.086 0.000 0.194 44 E C 1.965 178.544 176.600 -0.035 0.000 0.997 44 E CA 1.166 57.549 56.400 -0.028 0.000 0.801 44 E CB -0.056 29.632 29.700 -0.020 0.000 0.746 44 E HN 0.331 nan 8.360 nan 0.000 0.450 45 A N 1.366 124.155 122.820 -0.051 0.000 1.902 45 A HA -0.154 4.218 4.320 0.086 0.000 0.217 45 A C 2.245 179.777 177.584 -0.086 0.000 1.181 45 A CA 1.008 53.008 52.037 -0.062 0.000 0.623 45 A CB -0.667 18.283 19.000 -0.084 0.000 0.818 45 A HN 0.419 nan 8.150 nan 0.000 0.443 46 L N -0.654 120.494 121.223 -0.125 0.000 2.046 46 L HA -0.153 4.238 4.340 0.086 0.000 0.208 46 L C 2.548 179.372 176.870 -0.077 0.000 1.077 46 L CA 1.549 56.286 54.840 -0.172 0.000 0.747 46 L CB -0.426 41.518 42.059 -0.192 0.000 0.896 46 L HN 0.417 nan 8.230 nan 0.000 0.432 47 E N -0.310 119.865 120.200 -0.041 0.000 2.077 47 E HA -0.178 4.224 4.350 0.086 0.000 0.193 47 E C 2.247 178.846 176.600 -0.002 0.000 0.989 47 E CA 1.366 57.760 56.400 -0.010 0.000 0.800 47 E CB -0.128 29.567 29.700 -0.007 0.000 0.746 47 E HN 0.410 nan 8.360 nan 0.000 0.452 48 S N 0.392 116.089 115.700 -0.005 0.000 2.383 48 S HA -0.148 4.374 4.470 0.086 0.000 0.227 48 S C 1.777 176.379 174.600 0.003 0.000 1.026 48 S CA 0.856 59.055 58.200 -0.002 0.000 0.981 48 S CB -0.380 62.820 63.200 -0.000 0.000 0.818 48 S HN 0.350 nan 8.310 nan 0.000 0.472 49 Y N 2.571 122.798 120.300 -0.121 0.000 2.128 49 Y HA -0.186 4.416 4.550 0.086 0.000 0.284 49 Y C 2.009 177.852 175.900 -0.095 0.000 1.154 49 Y CA 1.650 59.663 58.100 -0.146 0.000 1.149 49 Y CB -0.294 37.990 38.460 -0.292 0.000 0.976 49 Y HN 0.091 nan 8.280 nan 0.000 0.505 50 K N 0.047 120.440 120.400 -0.012 0.000 2.173 50 K HA -0.225 4.147 4.320 0.086 0.000 0.207 50 K C 1.800 178.360 176.600 -0.068 0.000 1.046 50 K CA 2.059 58.345 56.287 -0.002 0.000 0.929 50 K CB -0.149 32.401 32.500 0.083 0.000 0.720 50 K HN 0.401 nan 8.250 nan 0.000 0.453 51 K N -0.456 119.899 120.400 -0.075 0.000 2.334 51 K HA -0.017 4.355 4.320 0.086 0.000 0.195 51 K C 0.425 176.973 176.600 -0.087 0.000 1.045 51 K CA 0.618 56.868 56.287 -0.061 0.000 1.004 51 K CB 0.482 32.962 32.500 -0.034 0.000 0.837 51 K HN -0.047 nan 8.250 nan 0.000 0.510 52 D N -0.175 120.142 120.400 -0.138 0.000 2.914 52 D HA 0.028 4.720 4.640 0.086 0.000 0.349 52 D C 0.865 177.052 176.300 -0.188 0.000 1.540 52 D CA 0.011 53.941 54.000 -0.116 0.000 0.778 52 D CB 0.269 41.035 40.800 -0.057 0.000 1.213 52 D HN -0.014 nan 8.370 nan 0.000 0.451 53 S N -1.577 113.896 115.700 -0.379 0.000 2.383 53 S HA -0.179 4.343 4.470 0.086 0.000 0.229 53 S C 1.969 176.462 174.600 -0.178 0.000 1.030 53 S CA 1.372 59.196 58.200 -0.627 0.000 1.002 53 S CB -0.476 62.201 63.200 -0.872 0.000 0.829 53 S HN 0.096 nan 8.310 nan 0.000 0.467 54 V N 2.320 122.182 119.914 -0.086 0.000 2.233 54 V HA -0.146 4.026 4.120 0.086 0.000 0.247 54 V C 3.078 179.207 176.094 0.058 0.000 1.050 54 V CA 2.215 64.520 62.300 0.009 0.000 1.010 54 V CB -0.781 31.047 31.823 0.008 0.000 0.637 54 V HN 0.453 nan 8.190 nan 0.000 0.444 55 E N -0.290 119.938 120.200 0.046 0.000 2.107 55 E HA -0.079 4.323 4.350 0.086 0.000 0.191 55 E C 2.140 178.831 176.600 0.151 0.000 0.982 55 E CA 1.064 57.513 56.400 0.082 0.000 0.809 55 E CB -0.280 29.448 29.700 0.046 0.000 0.756 55 E HN 0.589 nan 8.360 nan 0.000 0.459 56 I N 0.936 121.603 120.570 0.162 0.000 2.179 56 I HA -0.264 3.958 4.170 0.086 0.000 0.242 56 I C 2.277 178.669 176.117 0.457 0.000 1.088 56 I CA 0.994 62.479 61.300 0.308 0.000 1.357 56 I CB -0.181 38.002 38.000 0.305 0.000 1.051 56 I HN -0.035 nan 8.210 nan 0.000 0.409 57 S N 0.262 116.207 115.700 0.408 0.000 2.368 57 S HA -0.209 4.313 4.470 0.086 0.000 0.225 57 S C 1.987 176.710 174.600 0.205 0.000 1.030 57 S CA 1.231 59.670 58.200 0.397 0.000 0.999 57 S CB -0.219 63.188 63.200 0.345 0.000 0.844 57 S HN 0.315 nan 8.310 nan 0.000 0.459 58 K N 0.067 120.570 120.400 0.173 0.000 2.032 58 K HA -0.181 4.191 4.320 0.086 0.000 0.209 58 K C 2.061 178.732 176.600 0.118 0.000 1.048 58 K CA 1.561 57.920 56.287 0.121 0.000 0.927 58 K CB -0.329 32.243 32.500 0.120 0.000 0.712 58 K HN 0.405 nan 8.250 nan 0.000 0.441 59 Y N 1.380 121.714 120.300 0.056 0.000 2.165 59 Y HA -0.283 4.320 4.550 0.088 0.000 0.286 59 Y C 2.411 178.260 175.900 -0.084 0.000 1.155 59 Y CA 2.091 60.201 58.100 0.016 0.000 1.164 59 Y CB -0.549 37.933 38.460 0.037 0.000 0.978 59 Y HN 0.202 nan 8.280 nan 0.000 0.513 60 S N -0.492 115.138 115.700 -0.118 0.000 2.442 60 S HA -0.252 4.270 4.470 0.086 0.000 0.236 60 S C 1.683 176.024 174.600 -0.432 0.000 1.007 60 S CA 1.473 59.420 58.200 -0.422 0.000 0.965 60 S CB -0.540 62.339 63.200 -0.534 0.000 0.773 60 S HN 0.729 nan 8.310 nan 0.000 0.504 61 Q N 0.847 120.491 119.800 -0.261 0.000 2.137 61 Q HA 0.011 4.403 4.340 0.086 0.000 0.198 61 Q C 1.822 177.713 176.000 -0.182 0.000 0.960 61 Q CA 1.543 57.229 55.803 -0.196 0.000 0.847 61 Q CB -0.128 28.547 28.738 -0.104 0.000 0.915 61 Q HN 0.891 nan 8.270 nan 0.000 0.448 62 T N -2.631 111.797 114.554 -0.209 0.000 3.091 62 T HA 0.179 4.581 4.350 0.086 0.000 0.277 62 T C 1.306 175.891 174.700 -0.192 0.000 0.996 62 T CA -0.465 61.545 62.100 -0.149 0.000 0.897 62 T CB 0.156 68.903 68.868 -0.202 0.000 1.109 62 T HN 0.235 nan 8.240 nan 0.000 0.534 63 R N 2.834 123.043 120.500 -0.485 0.000 2.127 63 R HA -0.098 4.293 4.340 0.086 0.000 0.238 63 R C 1.835 177.948 176.300 -0.311 0.000 1.134 63 R CA 1.882 57.622 56.100 -0.600 0.000 0.975 63 R CB -0.924 28.597 30.300 -1.298 0.000 0.865 63 R HN 0.500 nan 8.270 nan 0.000 0.447 64 N N -0.004 118.381 118.700 -0.526 0.000 2.461 64 N HA -0.125 4.666 4.740 0.086 0.000 0.188 64 N C 0.347 175.413 175.510 -0.740 0.000 1.134 64 N CA 0.561 53.247 53.050 -0.607 0.000 0.878 64 N CB -0.064 37.996 38.487 -0.712 0.000 0.972 64 N HN 0.382 nan 8.380 nan 0.000 0.456 65 Y N -0.111 119.867 120.300 -0.537 0.000 2.466 65 Y HA 0.314 4.915 4.550 0.086 0.000 0.272 65 Y C 0.468 175.971 175.900 -0.662 0.000 1.169 65 Y CA -0.300 57.389 58.100 -0.685 0.000 1.285 65 Y CB -0.079 37.780 38.460 -1.001 0.000 1.078 65 Y HN -0.149 nan 8.280 nan 0.000 0.523 66 F N -2.016 117.841 119.950 -0.154 0.000 2.364 66 F HA 0.336 4.917 4.527 0.089 0.000 0.316 66 F C 0.181 175.831 175.800 -0.250 0.000 1.133 66 F CA -1.650 56.264 58.000 -0.142 0.000 1.051 66 F CB -0.009 38.961 39.000 -0.051 0.000 1.342 66 F HN -0.276 nan 8.300 nan 0.000 0.507 67 Y N 1.495 121.773 120.300 -0.037 0.000 2.457 67 Y HA -0.020 4.583 4.550 0.088 0.000 0.341 67 Y C 1.676 177.392 175.900 -0.307 0.000 1.240 67 Y CA -0.209 57.700 58.100 -0.318 0.000 1.437 67 Y CB 0.211 38.116 38.460 -0.925 0.000 1.328 67 Y HN 0.552 nan 8.280 nan 0.000 0.588 68 D N 0.928 121.308 120.400 -0.032 0.000 2.133 68 D HA -0.320 4.372 4.640 0.086 0.000 0.195 68 D C 1.577 177.895 176.300 0.031 0.000 0.997 68 D CA 2.216 56.222 54.000 0.010 0.000 0.840 68 D CB -1.166 39.678 40.800 0.074 0.000 0.947 68 D HN 0.765 nan 8.370 nan 0.000 0.452 69 Y N -0.027 120.355 120.300 0.137 0.000 2.352 69 Y HA 0.069 4.671 4.550 0.087 0.000 0.292 69 Y C 2.282 178.234 175.900 0.087 0.000 1.136 69 Y CA 0.818 58.968 58.100 0.083 0.000 1.227 69 Y CB -0.978 37.504 38.460 0.036 0.000 0.991 69 Y HN -0.016 nan 8.280 nan 0.000 0.545 70 Q N 0.691 120.417 119.800 -0.124 0.000 2.083 70 Q HA -0.034 4.358 4.340 0.086 0.000 0.198 70 Q C 2.302 178.312 176.000 0.015 0.000 0.969 70 Q CA 1.706 57.509 55.803 0.000 0.000 0.838 70 Q CB -0.142 28.587 28.738 -0.016 0.000 0.900 70 Q HN 0.581 nan 8.270 nan 0.000 0.436 71 I N 0.790 121.378 120.570 0.030 0.000 2.127 71 I HA -0.289 3.933 4.170 0.086 0.000 0.241 71 I C 2.463 178.629 176.117 0.083 0.000 1.075 71 I CA 1.280 62.618 61.300 0.065 0.000 1.334 71 I CB -0.217 37.803 38.000 0.033 0.000 1.040 71 I HN 0.189 nan 8.210 nan 0.000 0.405 72 E N 1.490 121.738 120.200 0.079 0.000 2.085 72 E HA -0.233 4.169 4.350 0.086 0.000 0.194 72 E C 2.017 178.658 176.600 0.068 0.000 0.994 72 E CA 1.889 58.338 56.400 0.082 0.000 0.801 72 E CB -0.207 29.549 29.700 0.093 0.000 0.743 72 E HN 0.446 nan 8.360 nan 0.000 0.453 73 A N 0.483 123.346 122.820 0.072 0.000 2.014 73 A HA -0.084 4.287 4.320 0.086 0.000 0.218 73 A C 1.349 178.937 177.584 0.007 0.000 1.163 73 A CA 0.468 52.535 52.037 0.050 0.000 0.652 73 A CB -0.591 18.454 19.000 0.075 0.000 0.808 73 A HN 0.283 nan 8.150 nan 0.000 0.449 74 N N 0.916 119.611 118.700 -0.008 0.000 2.454 74 N HA -0.027 4.765 4.740 0.086 0.000 0.260 74 N C 1.350 176.789 175.510 -0.118 0.000 1.218 74 N CA 0.770 53.772 53.050 -0.080 0.000 0.904 74 N CB 0.828 39.268 38.487 -0.079 0.000 1.065 74 N HN 0.383 nan 8.380 nan 0.000 0.462 75 S N 3.990 119.605 115.700 -0.141 0.000 2.442 75 S HA -0.073 4.449 4.470 0.086 0.000 0.236 75 S C 1.356 175.858 174.600 -0.163 0.000 1.007 75 S CA 0.765 58.893 58.200 -0.120 0.000 0.965 75 S CB 0.054 63.197 63.200 -0.095 0.000 0.773 75 S HN 0.646 nan 8.310 nan 0.000 0.504 76 R N 0.280 120.581 120.500 -0.332 0.000 2.300 76 R HA 0.231 4.622 4.340 0.086 0.000 0.199 76 R C 2.004 178.163 176.300 -0.235 0.000 0.920 76 R CA 0.595 56.461 56.100 -0.390 0.000 1.046 76 R CB -0.072 29.777 30.300 -0.752 0.000 0.984 76 R HN 0.436 nan 8.270 nan 0.000 0.493 77 E N 1.986 122.104 120.200 -0.136 0.000 2.051 77 E HA -0.153 4.249 4.350 0.086 0.000 0.192 77 E C 1.438 178.162 176.600 0.206 0.000 0.991 77 E CA 1.584 58.081 56.400 0.162 0.000 0.799 77 E CB 0.150 29.944 29.700 0.158 0.000 0.748 77 E HN 0.054 nan 8.360 nan 0.000 0.449 78 K N 0.107 120.567 120.400 0.101 0.000 2.063 78 K HA -0.156 4.216 4.320 0.086 0.000 0.208 78 K C 2.104 178.756 176.600 0.086 0.000 1.048 78 K CA 1.498 57.836 56.287 0.085 0.000 0.928 78 K CB -0.089 32.436 32.500 0.042 0.000 0.713 78 K HN 0.189 nan 8.250 nan 0.000 0.442 79 E N -0.013 120.237 120.200 0.082 0.000 2.106 79 E HA -0.203 4.199 4.350 0.086 0.000 0.192 79 E C 1.875 178.560 176.600 0.141 0.000 0.984 79 E CA 0.917 57.362 56.400 0.074 0.000 0.806 79 E CB -0.294 29.439 29.700 0.054 0.000 0.750 79 E HN 0.385 nan 8.360 nan 0.000 0.458 80 Y N 2.445 122.849 120.300 0.174 0.000 2.097 80 Y HA -0.250 4.352 4.550 0.087 0.000 0.282 80 Y C 2.112 178.151 175.900 0.233 0.000 1.152 80 Y CA 1.924 60.213 58.100 0.314 0.000 1.136 80 Y CB -0.094 38.591 38.460 0.374 0.000 0.975 80 Y HN -0.133 nan 8.280 nan 0.000 0.498 81 K N -0.171 120.238 120.400 0.014 0.000 2.057 81 K HA -0.173 4.199 4.320 0.086 0.000 0.207 81 K C 1.973 178.494 176.600 -0.131 0.000 1.049 81 K CA 1.583 57.806 56.287 -0.107 0.000 0.931 81 K CB -0.149 32.389 32.500 0.063 0.000 0.714 81 K HN 0.389 nan 8.250 nan 0.000 0.440 82 E N 0.860 121.019 120.200 -0.068 0.000 2.072 82 E HA -0.173 4.229 4.350 0.086 0.000 0.191 82 E C 2.054 178.577 176.600 -0.128 0.000 0.985 82 E CA 0.786 57.140 56.400 -0.077 0.000 0.801 82 E CB -0.172 29.498 29.700 -0.050 0.000 0.750 82 E HN 0.126 nan 8.360 nan 0.000 0.452 83 L N 1.379 122.504 121.223 -0.164 0.000 2.093 83 L HA -0.091 4.301 4.340 0.086 0.000 0.208 83 L C 2.537 179.276 176.870 -0.218 0.000 1.085 83 L CA 1.507 56.179 54.840 -0.279 0.000 0.755 83 L CB -0.450 41.319 42.059 -0.484 0.000 0.904 83 L HN -0.029 nan 8.230 nan 0.000 0.435 84 R N -0.592 119.806 120.500 -0.169 0.000 2.096 84 R HA -0.210 4.181 4.340 0.086 0.000 0.240 84 R C 1.993 178.227 176.300 -0.111 0.000 1.139 84 R CA 1.963 57.975 56.100 -0.146 0.000 0.952 84 R CB -0.234 29.816 30.300 -0.416 0.000 0.854 84 R HN 0.422 nan 8.270 nan 0.000 0.436 85 N N 0.597 119.225 118.700 -0.120 0.000 2.120 85 N HA -0.141 4.651 4.740 0.086 0.000 0.188 85 N C 1.643 177.108 175.510 -0.075 0.000 1.024 85 N CA 1.552 54.554 53.050 -0.079 0.000 0.852 85 N CB -0.571 37.876 38.487 -0.066 0.000 1.003 85 N HN 0.364 nan 8.380 nan 0.000 0.424 86 A N 1.407 124.166 122.820 -0.101 0.000 1.892 86 A HA -0.139 4.233 4.320 0.086 0.000 0.218 86 A C 2.313 179.843 177.584 -0.090 0.000 1.188 86 A CA 1.278 53.252 52.037 -0.105 0.000 0.631 86 A CB -0.891 18.015 19.000 -0.156 0.000 0.822 86 A HN 0.260 nan 8.150 nan 0.000 0.447 87 I N -0.056 120.454 120.570 -0.101 0.000 2.286 87 I HA -0.211 4.011 4.170 0.086 0.000 0.248 87 I C 2.224 178.323 176.117 -0.031 0.000 1.115 87 I CA 1.444 62.705 61.300 -0.064 0.000 1.392 87 I CB -0.222 37.752 38.000 -0.043 0.000 1.065 87 I HN 0.192 nan 8.210 nan 0.000 0.418 88 S N 0.327 116.009 115.700 -0.031 0.000 2.555 88 S HA -0.043 4.479 4.470 0.086 0.000 0.230 88 S C 1.719 176.309 174.600 -0.016 0.000 0.978 88 S CA 0.618 58.806 58.200 -0.019 0.000 0.934 88 S CB -0.104 63.083 63.200 -0.021 0.000 0.766 88 S HN 0.300 nan 8.310 nan 0.000 0.533 89 K N 1.488 121.875 120.400 -0.021 0.000 2.366 89 K HA 0.139 4.511 4.320 0.086 0.000 0.198 89 K C 0.322 176.919 176.600 -0.005 0.000 1.044 89 K CA 0.409 56.687 56.287 -0.014 0.000 0.973 89 K CB -0.231 32.257 32.500 -0.020 0.000 0.767 89 K HN 0.212 nan 8.250 nan 0.000 0.475 90 N N 1.220 119.919 118.700 -0.003 0.000 2.716 90 N HA 0.087 4.879 4.740 0.086 0.000 0.253 90 N C -1.560 173.955 175.510 0.008 0.000 1.170 90 N CA -0.196 52.858 53.050 0.007 0.000 0.807 90 N CB 0.544 39.039 38.487 0.013 0.000 1.183 90 N HN -0.177 nan 8.380 nan 0.000 0.524 91 K N 2.429 122.833 120.400 0.007 0.000 2.183 91 K HA 0.402 4.774 4.320 0.086 0.000 0.274 91 K C 0.274 176.877 176.600 0.005 0.000 1.009 91 K CA -0.807 55.483 56.287 0.004 0.000 0.888 91 K CB 1.499 33.999 32.500 0.001 0.000 1.078 91 K HN 0.514 nan 8.250 nan 0.000 0.459 92 I N -0.731 119.839 120.570 0.001 0.000 2.648 92 I HA 0.024 4.246 4.170 0.086 0.000 0.284 92 I C 0.543 176.655 176.117 -0.007 0.000 1.153 92 I CA -0.062 61.236 61.300 -0.002 0.000 1.426 92 I CB 0.721 38.714 38.000 -0.011 0.000 1.381 92 I HN 0.585 nan 8.210 nan 0.000 0.571 93 D N 3.889 124.288 120.400 -0.001 0.000 2.289 93 D HA 0.010 4.701 4.640 0.086 0.000 0.207 93 D C 0.258 176.552 176.300 -0.010 0.000 0.966 93 D CA 0.932 54.931 54.000 -0.002 0.000 0.868 93 D CB 0.372 41.176 40.800 0.006 0.000 0.943 93 D HN 0.787 nan 8.370 nan 0.000 0.514 94 K N -1.113 119.278 120.400 -0.014 0.000 2.466 94 K HA 0.643 5.015 4.320 0.086 0.000 0.260 94 K C -2.940 173.629 176.600 -0.051 0.000 1.011 94 K CA -1.952 54.320 56.287 -0.024 0.000 0.871 94 K CB 1.272 33.767 32.500 -0.007 0.000 1.404 94 K HN -0.355 nan 8.250 nan 0.000 0.450 95 P HA 0.019 nan 4.420 nan 0.000 0.267 95 P C -1.133 176.066 177.300 -0.168 0.000 1.200 95 P CA -0.021 62.984 63.100 -0.159 0.000 0.772 95 P CB 0.405 31.984 31.700 -0.202 0.000 0.855 96 M N 2.988 122.448 119.600 -0.233 0.000 2.326 96 M HA 0.396 4.928 4.480 0.086 0.000 0.292 96 M C -1.632 174.508 176.300 -0.266 0.000 1.081 96 M CA -0.632 54.576 55.300 -0.154 0.000 0.919 96 M CB 1.385 33.949 32.600 -0.060 0.000 1.634 96 M HN 0.173 nan 8.290 nan 0.000 0.451 97 Y N 3.706 123.951 120.300 -0.092 0.000 2.316 97 Y HA 0.565 5.167 4.550 0.086 0.000 0.331 97 Y C 0.061 175.896 175.900 -0.108 0.000 1.083 97 Y CA -0.473 57.529 58.100 -0.164 0.000 1.206 97 Y CB 1.103 39.467 38.460 -0.161 0.000 1.195 97 Y HN 0.483 nan 8.280 nan 0.000 0.497 98 V N 0.492 120.406 119.914 0.000 0.000 2.914 98 V HA 0.631 4.803 4.120 0.086 0.000 0.314 98 V C -1.583 174.503 176.094 -0.012 0.000 1.084 98 V CA -1.427 60.909 62.300 0.061 0.000 0.963 98 V CB 1.838 33.744 31.823 0.138 0.000 1.025 98 V HN 0.583 nan 8.190 nan 0.000 0.432 99 Y N 3.451 123.856 120.300 0.175 0.000 2.393 99 Y HA 0.848 5.450 4.550 0.087 0.000 0.341 99 Y C -0.314 175.673 175.900 0.144 0.000 0.988 99 Y CA -0.459 57.671 58.100 0.050 0.000 1.078 99 Y CB 2.048 40.474 38.460 -0.057 0.000 1.203 99 Y HN 0.915 nan 8.280 nan 0.000 0.453 100 Y N -0.427 119.918 120.300 0.074 0.000 2.604 100 Y HA 0.662 5.264 4.550 0.085 0.000 0.331 100 Y C -2.026 173.839 175.900 -0.059 0.000 1.158 100 Y CA -2.393 55.752 58.100 0.075 0.000 1.056 100 Y CB 0.688 39.239 38.460 0.151 0.000 1.330 100 Y HN 0.375 nan 8.280 nan 0.000 0.457 101 F N 1.822 121.921 119.950 0.248 0.000 2.375 101 F HA 0.611 5.189 4.527 0.086 0.000 0.333 101 F C 0.233 176.193 175.800 0.267 0.000 1.104 101 F CA 0.031 58.130 58.000 0.165 0.000 1.149 101 F CB 1.583 40.660 39.000 0.128 0.000 1.190 101 F HN 0.628 nan 8.300 nan 0.000 0.533 102 E N 0.610 121.034 120.200 0.374 0.000 2.343 102 E HA 0.285 4.687 4.350 0.086 0.000 0.278 102 E C -1.129 175.635 176.600 0.273 0.000 0.910 102 E CA -0.655 55.949 56.400 0.340 0.000 0.757 102 E CB 1.897 31.835 29.700 0.396 0.000 1.218 102 E HN 0.385 nan 8.360 nan 0.000 0.435 103 S N 4.215 120.041 115.700 0.211 0.000 2.549 103 S HA 0.229 4.751 4.470 0.086 0.000 0.279 103 S C -1.544 173.188 174.600 0.221 0.000 1.321 103 S CA -1.004 57.303 58.200 0.179 0.000 1.054 103 S CB 0.626 63.902 63.200 0.127 0.000 0.899 103 S HN 0.456 nan 8.310 nan 0.000 0.497 104 P HA -0.148 nan 4.420 nan 0.000 0.218 104 P C 1.115 178.649 177.300 0.390 0.000 1.146 104 P CA 0.995 64.344 63.100 0.413 0.000 0.813 104 P CB 0.065 32.014 31.700 0.415 0.000 0.778 105 E N 0.390 120.730 120.200 0.233 0.000 2.160 105 E HA -0.240 4.162 4.350 0.086 0.000 0.195 105 E C 1.970 178.590 176.600 0.034 0.000 0.991 105 E CA 1.133 57.615 56.400 0.137 0.000 0.810 105 E CB -0.130 29.622 29.700 0.086 0.000 0.742 105 E HN -0.067 nan 8.360 nan 0.000 0.466 106 K N -0.194 120.162 120.400 -0.074 0.000 2.211 106 K HA -0.133 4.238 4.320 0.086 0.000 0.204 106 K C 0.495 176.676 176.600 -0.699 0.000 1.047 106 K CA 1.120 57.176 56.287 -0.385 0.000 0.935 106 K CB -0.116 32.062 32.500 -0.538 0.000 0.728 106 K HN 0.105 nan 8.250 nan 0.000 0.452 107 F N -0.428 119.440 119.950 -0.136 0.000 2.772 107 F HA 0.417 4.994 4.527 0.083 0.000 0.302 107 F C 0.604 176.331 175.800 -0.122 0.000 1.136 107 F CA -0.110 57.585 58.000 -0.508 0.000 1.322 107 F CB 0.168 38.731 39.000 -0.729 0.000 0.967 107 F HN 0.036 nan 8.300 nan 0.000 0.513 108 A N -0.183 122.733 122.820 0.161 0.000 2.905 108 A HA -0.326 4.046 4.320 0.086 0.000 0.260 108 A C 0.117 177.848 177.584 0.245 0.000 1.398 108 A CA 0.484 52.648 52.037 0.212 0.000 0.840 108 A CB -2.631 16.537 19.000 0.279 0.000 1.059 108 A HN 0.368 nan 8.150 nan 0.000 0.647 109 F N 1.512 121.540 119.950 0.130 0.000 2.309 109 F HA 0.461 5.039 4.527 0.084 0.000 0.366 109 F C 0.435 176.312 175.800 0.129 0.000 1.104 109 F CA -1.010 57.083 58.000 0.155 0.000 1.179 109 F CB 0.429 39.603 39.000 0.291 0.000 1.437 109 F HN 0.211 nan 8.300 nan 0.000 0.528 110 N N 6.356 124.977 118.700 -0.131 0.000 2.802 110 N HA 0.078 4.870 4.740 0.086 0.000 0.288 110 N C -0.728 174.696 175.510 -0.144 0.000 1.268 110 N CA 0.029 53.035 53.050 -0.074 0.000 1.035 110 N CB 0.038 38.504 38.487 -0.036 0.000 1.353 110 N HN 0.636 nan 8.380 nan 0.000 0.522 111 K N -2.791 117.496 120.400 -0.188 0.000 2.617 111 K HA 0.340 4.712 4.320 0.086 0.000 0.293 111 K C -0.526 176.109 176.600 0.059 0.000 1.034 111 K CA -0.962 55.251 56.287 -0.123 0.000 0.884 111 K CB 1.053 33.408 32.500 -0.242 0.000 1.541 111 K HN -0.157 nan 8.250 nan 0.000 0.409 112 V N -0.579 119.389 119.914 0.089 0.000 2.686 112 V HA 0.222 4.394 4.120 0.086 0.000 0.295 112 V C 1.345 177.583 176.094 0.240 0.000 1.055 112 V CA -0.326 62.061 62.300 0.145 0.000 1.050 112 V CB 0.419 32.286 31.823 0.073 0.000 0.984 112 V HN 0.827 nan 8.190 nan 0.000 0.482 113 I N 2.765 123.446 120.570 0.185 0.000 2.286 113 I HA 0.037 4.259 4.170 0.086 0.000 0.245 113 I C 1.374 177.496 176.117 0.009 0.000 1.104 113 I CA 1.353 62.685 61.300 0.054 0.000 1.397 113 I CB -0.085 37.798 38.000 -0.194 0.000 1.072 113 I HN 0.938 nan 8.210 nan 0.000 0.417 114 R N -0.637 119.862 120.500 -0.003 0.000 2.716 114 R HA 0.392 4.784 4.340 0.086 0.000 0.271 114 R C -0.513 175.784 176.300 -0.005 0.000 1.028 114 R CA -0.785 55.308 56.100 -0.012 0.000 0.883 114 R CB 0.555 30.825 30.300 -0.050 0.000 1.250 114 R HN -0.089 nan 8.270 nan 0.000 0.465 115 T N -1.239 113.311 114.554 -0.006 0.000 2.860 115 T HA 0.137 4.539 4.350 0.086 0.000 0.299 115 T C 0.600 175.289 174.700 -0.019 0.000 1.045 115 T CA -0.656 61.442 62.100 -0.004 0.000 1.071 115 T CB 0.952 69.819 68.868 -0.001 0.000 0.985 115 T HN 0.616 nan 8.240 nan 0.000 0.537 116 E N 1.324 121.517 120.200 -0.012 0.000 2.418 116 E HA -0.072 4.330 4.350 0.086 0.000 0.197 116 E C 1.536 178.123 176.600 -0.021 0.000 1.026 116 E CA 0.492 56.880 56.400 -0.019 0.000 0.862 116 E CB -0.171 29.524 29.700 -0.007 0.000 0.799 116 E HN 0.824 nan 8.360 nan 0.000 0.518 117 N N 0.173 118.864 118.700 -0.015 0.000 2.336 117 N HA -0.068 4.723 4.740 0.086 0.000 0.189 117 N C 0.413 175.913 175.510 -0.016 0.000 1.113 117 N CA 0.060 53.103 53.050 -0.013 0.000 0.858 117 N CB 0.079 38.562 38.487 -0.007 0.000 0.970 117 N HN 0.076 nan 8.380 nan 0.000 0.471 118 Q N -0.087 119.698 119.800 -0.025 0.000 2.227 118 Q HA 0.311 4.703 4.340 0.086 0.000 0.245 118 Q C 0.195 176.173 176.000 -0.037 0.000 0.926 118 Q CA -0.639 55.147 55.803 -0.028 0.000 0.895 118 Q CB 1.165 29.884 28.738 -0.032 0.000 1.230 118 Q HN 0.092 nan 8.270 nan 0.000 0.450 119 N N 0.711 119.399 118.700 -0.020 0.000 2.368 119 N HA -0.024 4.768 4.740 0.086 0.000 0.178 119 N C -0.461 175.059 175.510 0.017 0.000 1.021 119 N CA 0.756 53.817 53.050 0.019 0.000 0.875 119 N CB 0.462 38.986 38.487 0.061 0.000 1.020 119 N HN 0.499 nan 8.380 nan 0.000 0.433 120 E N 0.187 120.327 120.200 -0.099 0.000 2.283 120 E HA 0.450 4.851 4.350 0.086 0.000 0.271 120 E C -0.325 176.173 176.600 -0.169 0.000 1.031 120 E CA -0.202 56.018 56.400 -0.299 0.000 0.868 120 E CB 1.788 31.322 29.700 -0.276 0.000 1.094 120 E HN 0.074 nan 8.360 nan 0.000 0.401 121 I N 1.515 121.990 120.570 -0.158 0.000 2.406 121 I HA 0.216 4.438 4.170 0.086 0.000 0.290 121 I C -0.039 176.119 176.117 0.069 0.000 0.999 121 I CA -0.936 60.370 61.300 0.010 0.000 1.124 121 I CB 1.766 39.834 38.000 0.115 0.000 1.289 121 I HN 0.487 nan 8.210 nan 0.000 0.441 122 S N 5.864 121.607 115.700 0.071 0.000 2.585 122 S HA 0.281 4.802 4.470 0.086 0.000 0.273 122 S C 1.044 175.753 174.600 0.181 0.000 1.339 122 S CA -0.535 57.713 58.200 0.080 0.000 1.028 122 S CB 0.986 64.221 63.200 0.058 0.000 0.906 122 S HN 0.619 nan 8.310 nan 0.000 0.528 123 L N 1.301 122.589 121.223 0.109 0.000 2.083 123 L HA -0.095 4.297 4.340 0.086 0.000 0.209 123 L C 2.913 179.880 176.870 0.162 0.000 1.083 123 L CA 1.508 56.416 54.840 0.113 0.000 0.752 123 L CB -0.573 41.498 42.059 0.021 0.000 0.899 123 L HN 0.809 nan 8.230 nan 0.000 0.433 124 E N -0.022 120.252 120.200 0.123 0.000 2.118 124 E HA -0.278 4.123 4.350 0.086 0.000 0.195 124 E C 2.100 178.797 176.600 0.162 0.000 0.992 124 E CA 1.182 57.656 56.400 0.123 0.000 0.804 124 E CB 0.061 29.816 29.700 0.092 0.000 0.741 124 E HN 0.192 nan 8.360 nan 0.000 0.458 125 K N 0.454 120.955 120.400 0.168 0.000 2.057 125 K HA -0.124 4.248 4.320 0.086 0.000 0.206 125 K C 1.687 178.342 176.600 0.091 0.000 1.050 125 K CA 1.022 57.401 56.287 0.152 0.000 0.935 125 K CB -0.417 32.141 32.500 0.096 0.000 0.715 125 K HN 0.000 nan 8.250 nan 0.000 0.439 126 F N 1.488 121.454 119.950 0.027 0.000 2.065 126 F HA -0.269 4.310 4.527 0.086 0.000 0.298 126 F C 1.994 177.837 175.800 0.072 0.000 1.112 126 F CA 1.773 59.788 58.000 0.025 0.000 1.212 126 F CB -0.369 38.641 39.000 0.016 0.000 0.975 126 F HN 0.182 nan 8.300 nan 0.000 0.476 127 N N -0.027 118.833 118.700 0.268 0.000 2.166 127 N HA -0.196 4.596 4.740 0.086 0.000 0.186 127 N C 1.855 177.458 175.510 0.156 0.000 1.019 127 N CA 1.257 54.415 53.050 0.179 0.000 0.856 127 N CB -0.551 38.018 38.487 0.137 0.000 0.993 127 N HN 0.455 nan 8.380 nan 0.000 0.426 128 E N -0.058 120.252 120.200 0.184 0.000 2.072 128 E HA -0.147 4.254 4.350 0.086 0.000 0.191 128 E C 1.694 178.439 176.600 0.243 0.000 0.985 128 E CA 0.620 57.167 56.400 0.245 0.000 0.801 128 E CB -0.098 29.818 29.700 0.360 0.000 0.750 128 E HN 0.233 nan 8.360 nan 0.000 0.452 129 F N 1.845 121.714 119.950 -0.136 0.000 2.146 129 F HA -0.141 4.441 4.527 0.092 0.000 0.298 129 F C 2.266 177.984 175.800 -0.136 0.000 1.096 129 F CA 1.585 59.340 58.000 -0.409 0.000 1.275 129 F CB -0.120 38.445 39.000 -0.725 0.000 1.008 129 F HN -0.141 nan 8.300 nan 0.000 0.480 130 K N 0.570 120.987 120.400 0.028 0.000 2.020 130 K HA -0.299 4.072 4.320 0.086 0.000 0.212 130 K C 2.203 178.784 176.600 -0.032 0.000 1.050 130 K CA 2.112 58.401 56.287 0.003 0.000 0.929 130 K CB -0.520 32.038 32.500 0.097 0.000 0.714 130 K HN 0.441 nan 8.250 nan 0.000 0.443 131 E N -0.464 119.751 120.200 0.025 0.000 2.118 131 E HA -0.156 4.246 4.350 0.086 0.000 0.195 131 E C 1.604 178.222 176.600 0.030 0.000 0.992 131 E CA 1.707 58.131 56.400 0.039 0.000 0.804 131 E CB 0.074 29.817 29.700 0.071 0.000 0.741 131 E HN 0.342 nan 8.360 nan 0.000 0.458 132 T N 0.903 115.468 114.554 0.018 0.000 2.788 132 T HA -0.148 4.254 4.350 0.086 0.000 0.268 132 T C 1.790 176.513 174.700 0.039 0.000 1.044 132 T CA 1.567 63.697 62.100 0.050 0.000 1.139 132 T CB -0.184 68.760 68.868 0.127 0.000 0.867 132 T HN 0.371 nan 8.240 nan 0.000 0.454 133 I N -0.896 119.609 120.570 -0.109 0.000 3.783 133 I HA 0.287 4.509 4.170 0.086 0.000 0.310 133 I C 0.597 176.764 176.117 0.083 0.000 1.274 133 I CA -0.233 61.085 61.300 0.031 0.000 1.294 133 I CB -0.690 37.114 38.000 -0.326 0.000 1.051 133 I HN -0.031 nan 8.210 nan 0.000 0.435 134 Q N 2.980 122.788 119.800 0.014 0.000 2.283 134 Q HA -0.004 4.388 4.340 0.086 0.000 0.301 134 Q C -0.065 175.941 176.000 0.010 0.000 1.063 134 Q CA 0.504 56.316 55.803 0.014 0.000 0.952 134 Q CB -0.002 28.742 28.738 0.010 0.000 1.166 134 Q HN 0.423 nan 8.270 nan 0.000 0.381 135 N N 1.624 120.325 118.700 0.000 0.000 2.725 135 N HA -0.184 4.607 4.740 0.086 0.000 0.249 135 N C -1.325 174.147 175.510 -0.062 0.000 1.103 135 N CA 1.278 54.315 53.050 -0.022 0.000 0.707 135 N CB -0.724 37.752 38.487 -0.018 0.000 1.043 135 N HN 0.496 nan 8.380 nan 0.000 0.553 136 K N 0.202 120.543 120.400 -0.099 0.000 2.318 136 K HA 0.605 4.977 4.320 0.086 0.000 0.249 136 K C 0.056 176.446 176.600 -0.351 0.000 0.942 136 K CA -0.652 55.459 56.287 -0.293 0.000 0.808 136 K CB 1.878 34.073 32.500 -0.509 0.000 1.189 136 K HN -0.040 nan 8.250 nan 0.000 0.428 137 L N 2.913 123.904 121.223 -0.386 0.000 2.295 137 L HA 0.504 4.896 4.340 0.086 0.000 0.285 137 L C -0.958 175.680 176.870 -0.386 0.000 1.035 137 L CA -0.728 53.972 54.840 -0.232 0.000 0.806 137 L CB 0.507 42.506 42.059 -0.099 0.000 1.214 137 L HN 0.441 nan 8.230 nan 0.000 0.426 138 F N 1.616 121.651 119.950 0.141 0.000 2.449 138 F HA 0.390 4.972 4.527 0.091 0.000 0.342 138 F C 0.270 176.138 175.800 0.114 0.000 1.127 138 F CA -0.912 57.177 58.000 0.149 0.000 0.975 138 F CB 1.436 40.604 39.000 0.280 0.000 1.146 138 F HN 0.277 nan 8.300 nan 0.000 0.444 139 K N 3.799 124.316 120.400 0.195 0.000 2.379 139 K HA 0.207 4.578 4.320 0.086 0.000 0.284 139 K C -0.395 176.245 176.600 0.066 0.000 1.044 139 K CA -0.393 55.953 56.287 0.098 0.000 0.974 139 K CB 0.483 33.002 32.500 0.032 0.000 0.962 139 K HN 0.443 nan 8.250 nan 0.000 0.474 140 Q N 2.718 122.524 119.800 0.009 0.000 2.337 140 Q HA 0.383 4.775 4.340 0.086 0.000 0.266 140 Q C -0.864 174.987 176.000 -0.249 0.000 1.023 140 Q CA -0.392 55.359 55.803 -0.086 0.000 0.829 140 Q CB 2.283 31.013 28.738 -0.013 0.000 1.306 140 Q HN 0.571 nan 8.270 nan 0.000 0.449 141 D N 0.128 120.405 120.400 -0.204 0.000 2.661 141 D HA 0.634 5.326 4.640 0.086 0.000 0.228 141 D C -0.046 176.128 176.300 -0.210 0.000 1.210 141 D CA -0.162 53.701 54.000 -0.229 0.000 0.826 141 D CB 2.421 43.119 40.800 -0.170 0.000 1.542 141 D HN 0.641 nan 8.370 nan 0.000 0.447 142 G N 0.061 108.704 108.800 -0.260 0.000 2.712 142 G HA2 -0.119 3.893 3.960 0.086 0.000 0.683 142 G HA3 -0.119 3.893 3.960 0.086 0.000 0.683 142 G C -0.821 173.949 174.900 -0.216 0.000 1.320 142 G CA -1.076 43.845 45.100 -0.299 0.000 0.847 142 G HN 0.234 nan 8.290 nan 0.000 0.553 143 F N 0.567 120.539 119.950 0.037 0.000 2.506 143 F HA 0.634 5.214 4.527 0.088 0.000 0.351 143 F C 0.969 176.783 175.800 0.023 0.000 1.136 143 F CA 0.437 58.450 58.000 0.021 0.000 1.298 143 F CB 1.386 40.426 39.000 0.066 0.000 1.145 143 F HN 0.626 nan 8.300 nan 0.000 0.593 144 K N 1.780 122.300 120.400 0.199 0.000 2.550 144 K HA 0.232 4.603 4.320 0.086 0.000 0.252 144 K C -1.748 174.912 176.600 0.100 0.000 0.943 144 K CA -0.657 55.675 56.287 0.075 0.000 0.806 144 K CB 1.238 33.646 32.500 -0.154 0.000 1.289 144 K HN 0.506 nan 8.250 nan 0.000 0.435 145 D N 4.448 124.948 120.400 0.167 0.000 2.308 145 D HA 0.265 4.957 4.640 0.086 0.000 0.251 145 D C 0.018 176.414 176.300 0.160 0.000 1.127 145 D CA 0.041 54.160 54.000 0.199 0.000 0.876 145 D CB 0.895 41.853 40.800 0.264 0.000 1.176 145 D HN 0.450 nan 8.370 nan 0.000 0.446 146 I N -1.445 119.220 120.570 0.159 0.000 3.108 146 I HA 0.571 4.792 4.170 0.086 0.000 0.312 146 I C -0.448 175.778 176.117 0.181 0.000 1.095 146 I CA -0.898 60.525 61.300 0.205 0.000 1.000 146 I CB 2.043 40.162 38.000 0.199 0.000 1.229 146 I HN 0.087 nan 8.210 nan 0.000 0.454 147 S N 1.417 117.250 115.700 0.223 0.000 2.536 147 S HA 0.635 5.157 4.470 0.086 0.000 0.298 147 S C 0.342 175.047 174.600 0.176 0.000 1.083 147 S CA -0.802 57.506 58.200 0.181 0.000 0.995 147 S CB 1.219 64.534 63.200 0.192 0.000 1.058 147 S HN 0.734 nan 8.310 nan 0.000 0.488 148 L N 2.442 123.649 121.223 -0.026 0.000 2.558 148 L HA 0.261 4.652 4.340 0.086 0.000 0.225 148 L C -0.695 175.986 176.870 -0.316 0.000 1.128 148 L CA 0.314 55.014 54.840 -0.232 0.000 0.868 148 L CB -0.227 41.510 42.059 -0.537 0.000 1.006 148 L HN 0.594 nan 8.230 nan 0.000 0.454 149 Y N -0.738 119.654 120.300 0.153 0.000 2.446 149 Y HA 0.287 4.889 4.550 0.087 0.000 0.345 149 Y C 0.420 175.999 175.900 -0.535 0.000 0.984 149 Y CA -1.533 56.516 58.100 -0.085 0.000 1.058 149 Y CB 0.894 39.309 38.460 -0.075 0.000 1.220 149 Y HN -0.117 nan 8.280 nan 0.000 0.455 150 E N 5.315 124.999 120.200 -0.861 0.000 2.558 150 E HA 0.005 4.407 4.350 0.086 0.000 0.255 150 E C -2.164 174.180 176.600 -0.426 0.000 0.968 150 E CA -1.235 54.525 56.400 -1.066 0.000 0.939 150 E CB 0.474 29.738 29.700 -0.728 0.000 0.921 150 E HN 0.331 nan 8.360 nan 0.000 0.477 151 P HA 0.100 nan 4.420 nan 0.000 0.269 151 P C -0.328 176.914 177.300 -0.096 0.000 1.209 151 P CA -0.186 62.863 63.100 -0.084 0.000 0.776 151 P CB 1.209 32.983 31.700 0.124 0.000 0.876 152 G N 0.157 108.921 108.800 -0.061 0.000 3.251 152 G HA2 0.628 4.640 3.960 0.086 0.000 0.248 152 G HA3 0.628 4.640 3.960 0.086 0.000 0.248 152 G C -0.815 174.064 174.900 -0.035 0.000 1.320 152 G CA -0.594 44.471 45.100 -0.057 0.000 0.982 152 G HN 0.587 nan 8.290 nan 0.000 0.575 153 K N -0.861 119.524 120.400 -0.025 0.000 2.416 153 K HA 0.565 4.936 4.320 0.086 0.000 0.283 153 K C 1.189 177.776 176.600 -0.022 0.000 1.037 153 K CA 0.807 57.085 56.287 -0.015 0.000 0.995 153 K CB 0.151 32.646 32.500 -0.009 0.000 0.938 153 K HN 2.490 nan 8.250 nan 0.000 0.475 154 G N 1.300 110.088 108.800 -0.020 0.000 2.424 154 G HA2 -0.182 3.830 3.960 0.086 0.000 0.207 154 G HA3 -0.182 3.830 3.960 0.086 0.000 0.207 154 G C 0.035 174.920 174.900 -0.025 0.000 1.061 154 G CA 0.050 45.136 45.100 -0.023 0.000 0.657 154 G HN 0.756 nan 8.290 nan 0.000 0.508 155 D N 2.474 122.858 120.400 -0.025 0.000 2.362 155 D HA 0.506 5.197 4.640 0.086 0.000 0.242 155 D C 0.768 177.039 176.300 -0.048 0.000 1.132 155 D CA 0.812 54.801 54.000 -0.018 0.000 0.907 155 D CB 0.692 41.497 40.800 0.008 0.000 1.195 155 D HN 0.822 nan 8.370 nan 0.000 0.429 156 E N 1.307 121.478 120.200 -0.048 0.000 2.217 156 E HA 0.152 4.554 4.350 0.086 0.000 0.279 156 E C -0.160 176.274 176.600 -0.277 0.000 1.068 156 E CA -0.440 55.899 56.400 -0.102 0.000 0.882 156 E CB -0.050 29.621 29.700 -0.048 0.000 1.039 156 E HN 0.282 nan 8.360 nan 0.000 0.418 157 K N 3.937 124.088 120.400 -0.414 0.000 2.606 157 K HA 0.233 4.605 4.320 0.086 0.000 0.196 157 K C -2.042 174.207 176.600 -0.585 0.000 1.048 157 K CA -1.421 54.280 56.287 -0.976 0.000 1.017 157 K CB 1.886 33.956 32.500 -0.718 0.000 1.413 157 K HN 0.388 nan 8.250 nan 0.000 0.568 158 P HA -0.030 nan 4.420 nan 0.000 0.249 158 P C -0.078 177.203 177.300 -0.032 0.000 1.229 158 P CA 0.428 63.443 63.100 -0.141 0.000 0.788 158 P CB 0.556 32.219 31.700 -0.060 0.000 1.072 159 T N -0.085 114.472 114.554 0.004 0.000 2.843 159 T HA 0.457 4.858 4.350 0.086 0.000 0.302 159 T C -2.725 172.162 174.700 0.312 0.000 1.232 159 T CA -1.758 60.441 62.100 0.164 0.000 1.009 159 T CB 1.854 70.864 68.868 0.236 0.000 1.254 159 T HN -0.321 nan 8.240 nan 0.000 0.504 160 P HA 0.276 nan 4.420 nan 0.000 0.253 160 P C -0.457 176.973 177.300 0.216 0.000 1.260 160 P CA -0.063 63.144 63.100 0.179 0.000 0.800 160 P CB 0.004 31.665 31.700 -0.065 0.000 1.162 161 L N 0.524 121.879 121.223 0.220 0.000 2.316 161 L HA 0.499 4.891 4.340 0.086 0.000 0.280 161 L C -1.063 175.825 176.870 0.030 0.000 1.006 161 L CA -1.172 53.683 54.840 0.024 0.000 0.836 161 L CB 0.997 43.000 42.059 -0.094 0.000 1.221 161 L HN -0.243 nan 8.230 nan 0.000 0.418 162 L N 6.155 127.282 121.223 -0.161 0.000 2.265 162 L HA 0.568 4.960 4.340 0.086 0.000 0.289 162 L C -0.632 176.030 176.870 -0.347 0.000 1.033 162 L CA -0.220 54.313 54.840 -0.512 0.000 0.814 162 L CB 1.081 42.752 42.059 -0.646 0.000 1.203 162 L HN 0.548 nan 8.230 nan 0.000 0.423 163 M N 5.016 124.340 119.600 -0.460 0.000 2.185 163 M HA 0.224 4.755 4.480 0.086 0.000 0.357 163 M C -0.290 175.803 176.300 -0.345 0.000 1.260 163 M CA 0.250 55.267 55.300 -0.472 0.000 1.124 163 M CB 0.317 32.365 32.600 -0.920 0.000 1.600 163 M HN 0.620 nan 8.290 nan 0.000 0.467 164 H N 3.860 122.729 119.070 -0.335 0.000 2.736 164 H HA 0.466 5.074 4.556 0.086 0.000 0.271 164 H C -1.797 173.406 175.328 -0.208 0.000 1.184 164 H CA -0.726 55.092 56.048 -0.383 0.000 1.378 164 H CB 0.959 30.510 29.762 -0.351 0.000 1.428 164 H HN 0.534 nan 8.280 nan 0.000 0.500 165 L N 4.646 125.733 121.223 -0.227 0.000 2.317 165 L HA 0.320 4.712 4.340 0.086 0.000 0.281 165 L C -0.435 176.278 176.870 -0.262 0.000 1.024 165 L CA -0.509 54.233 54.840 -0.164 0.000 0.810 165 L CB 1.430 43.510 42.059 0.034 0.000 1.240 165 L HN 0.469 nan 8.230 nan 0.000 0.427 166 K N 5.628 125.814 120.400 -0.357 0.000 2.273 166 K HA 0.391 4.763 4.320 0.086 0.000 0.287 166 K C -1.198 175.148 176.600 -0.424 0.000 1.089 166 K CA -0.382 55.533 56.287 -0.619 0.000 0.909 166 K CB 0.246 32.344 32.500 -0.670 0.000 1.123 166 K HN 0.685 nan 8.250 nan 0.000 0.473 167 L N 7.434 128.434 121.223 -0.370 0.000 2.305 167 L HA 0.356 4.748 4.340 0.086 0.000 0.281 167 L C -1.779 174.934 176.870 -0.262 0.000 1.085 167 L CA -2.148 52.521 54.840 -0.285 0.000 0.813 167 L CB 0.943 42.901 42.059 -0.169 0.000 1.157 167 L HN 0.568 nan 8.230 nan 0.000 0.436 168 P HA 0.029 nan 4.420 nan 0.000 0.272 168 P C -0.612 176.616 177.300 -0.121 0.000 1.240 168 P CA -0.636 62.360 63.100 -0.173 0.000 0.791 168 P CB 0.599 32.207 31.700 -0.153 0.000 0.978 169 R N 1.718 122.162 120.500 -0.094 0.000 2.638 169 R HA -0.146 4.246 4.340 0.086 0.000 0.268 169 R C 0.478 176.750 176.300 -0.047 0.000 1.006 169 R CA 0.754 56.817 56.100 -0.061 0.000 1.088 169 R CB -0.772 29.500 30.300 -0.048 0.000 0.950 169 R HN 0.564 nan 8.270 nan 0.000 0.419 170 N N 0.548 119.229 118.700 -0.032 0.000 2.948 170 N HA -0.151 4.640 4.740 0.086 0.000 0.239 170 N C -1.299 174.202 175.510 -0.014 0.000 0.954 170 N CA 1.596 54.635 53.050 -0.019 0.000 0.941 170 N CB -0.880 37.597 38.487 -0.017 0.000 1.101 170 N HN 0.697 nan 8.380 nan 0.000 0.579 171 T N 0.368 114.910 114.554 -0.019 0.000 2.870 171 T HA 0.433 4.835 4.350 0.086 0.000 0.300 171 T C 1.025 175.731 174.700 0.010 0.000 0.989 171 T CA 0.275 62.376 62.100 0.001 0.000 1.139 171 T CB 0.956 69.817 68.868 -0.011 0.000 0.920 171 T HN 0.396 nan 8.240 nan 0.000 0.537 172 G N 2.849 111.662 108.800 0.022 0.000 2.378 172 G HA2 0.470 4.481 3.960 0.086 0.000 0.255 172 G HA3 0.470 4.481 3.960 0.086 0.000 0.255 172 G C -0.573 174.342 174.900 0.025 0.000 1.270 172 G CA -0.393 44.717 45.100 0.017 0.000 0.876 172 G HN 0.695 nan 8.290 nan 0.000 0.521 173 M N 2.932 122.543 119.600 0.019 0.000 2.224 173 M HA 0.359 4.891 4.480 0.086 0.000 0.281 173 M C -1.718 174.599 176.300 0.027 0.000 1.025 173 M CA -0.891 54.426 55.300 0.028 0.000 0.954 173 M CB 2.019 34.636 32.600 0.029 0.000 1.639 173 M HN 0.402 nan 8.290 nan 0.000 0.461 174 L N 8.334 129.577 121.223 0.032 0.000 2.337 174 L HA 0.640 5.031 4.340 0.086 0.000 0.269 174 L C -2.530 174.415 176.870 0.125 0.000 1.018 174 L CA -1.601 53.264 54.840 0.041 0.000 0.876 174 L CB 0.985 43.028 42.059 -0.027 0.000 1.236 174 L HN 0.343 nan 8.230 nan 0.000 0.436 175 P HA 0.279 nan 4.420 nan 0.000 0.271 175 P C -1.765 175.633 177.300 0.162 0.000 1.216 175 P CA 0.281 63.430 63.100 0.082 0.000 0.776 175 P CB 0.393 32.111 31.700 0.029 0.000 0.881 176 Y N -1.369 118.924 120.300 -0.012 0.000 2.581 176 Y HA 0.659 5.260 4.550 0.086 0.000 0.337 176 Y C -0.680 175.222 175.900 0.004 0.000 1.108 176 Y CA -1.275 56.821 58.100 -0.008 0.000 1.033 176 Y CB 0.577 39.028 38.460 -0.015 0.000 1.318 176 Y HN 0.375 nan 8.280 nan 0.000 0.459 177 T N 0.841 115.437 114.554 0.070 0.000 2.882 177 T HA 0.571 4.973 4.350 0.086 0.000 0.287 177 T C -0.715 174.033 174.700 0.080 0.000 0.992 177 T CA -0.323 61.771 62.100 -0.010 0.000 1.076 177 T CB 1.430 70.308 68.868 0.017 0.000 0.961 177 T HN 0.807 nan 8.240 nan 0.000 0.490 181 N N 0.879 119.553 118.700 -0.043 0.000 2.477 181 N HA 0.549 5.340 4.740 0.086 0.000 0.284 181 N C -0.943 174.500 175.510 -0.111 0.000 1.182 181 N CA -0.102 52.908 53.050 -0.067 0.000 0.949 181 N CB 2.007 40.460 38.487 -0.057 0.000 1.204 181 N HN -0.228 nan 8.380 nan 0.000 0.526 182 V N 0.537 120.367 119.914 -0.140 0.000 2.588 182 V HA 0.530 4.702 4.120 0.086 0.000 0.304 182 V C -0.035 175.909 176.094 -0.249 0.000 1.042 182 V CA -0.565 61.611 62.300 -0.206 0.000 0.877 182 V CB 1.517 33.245 31.823 -0.158 0.000 0.996 182 V HN 0.674 nan 8.190 nan 0.000 0.425 183 S N 2.369 117.786 115.700 -0.470 0.000 2.704 183 S HA 0.821 5.343 4.470 0.086 0.000 0.296 183 S C -0.762 173.645 174.600 -0.322 0.000 1.138 183 S CA -0.393 57.575 58.200 -0.387 0.000 0.875 183 S CB 2.352 65.314 63.200 -0.396 0.000 1.151 183 S HN 0.770 nan 8.310 nan 0.000 0.500 184 T N 2.394 116.920 114.554 -0.047 0.000 2.881 184 T HA 0.491 4.893 4.350 0.086 0.000 0.291 184 T C -1.326 173.478 174.700 0.173 0.000 0.990 184 T CA -0.352 61.797 62.100 0.081 0.000 0.976 184 T CB 1.189 70.088 68.868 0.052 0.000 0.970 184 T HN 0.435 nan 8.240 nan 0.000 0.438 185 L N 5.531 126.876 121.223 0.204 0.000 2.295 185 L HA 0.782 5.174 4.340 0.086 0.000 0.285 185 L C -0.595 176.297 176.870 0.036 0.000 1.035 185 L CA -0.565 54.326 54.840 0.085 0.000 0.806 185 L CB 0.469 42.442 42.059 -0.144 0.000 1.214 185 L HN 0.727 nan 8.230 nan 0.000 0.426 186 I N 0.420 121.023 120.570 0.055 0.000 3.002 186 I HA 0.638 4.860 4.170 0.086 0.000 0.310 186 I C -0.912 175.281 176.117 0.127 0.000 1.087 186 I CA -0.778 60.566 61.300 0.073 0.000 1.017 186 I CB 2.076 40.124 38.000 0.079 0.000 1.226 186 I HN 0.666 nan 8.210 nan 0.000 0.443 187 E N 2.809 123.081 120.200 0.120 0.000 2.155 187 E HA 0.318 4.720 4.350 0.086 0.000 0.264 187 E C -1.250 175.317 176.600 -0.056 0.000 0.886 187 E CA -0.639 55.809 56.400 0.081 0.000 0.752 187 E CB 1.438 31.198 29.700 0.099 0.000 1.133 187 E HN 0.651 nan 8.360 nan 0.000 0.414 188 Q N 1.644 121.329 119.800 -0.191 0.000 2.327 188 Q HA 0.481 4.873 4.340 0.086 0.000 0.254 188 Q C 0.172 175.825 176.000 -0.578 0.000 0.952 188 Q CA -0.119 55.364 55.803 -0.534 0.000 0.884 188 Q CB 1.408 29.846 28.738 -0.500 0.000 1.224 188 Q HN 0.642 nan 8.270 nan 0.000 0.422 189 G N 2.411 110.686 108.800 -0.876 0.000 4.574 189 G HA2 0.386 4.397 3.960 0.086 0.000 0.236 189 G HA3 0.386 4.397 3.960 0.086 0.000 0.236 189 G C -1.373 173.362 174.900 -0.276 0.000 1.733 189 G CA -0.299 44.545 45.100 -0.426 0.000 0.605 189 G HN 0.531 nan 8.290 nan 0.000 0.352 190 Y N -2.338 117.944 120.300 -0.030 0.000 2.779 190 Y HA 0.807 5.408 4.550 0.085 0.000 0.340 190 Y C -0.289 175.618 175.900 0.010 0.000 1.252 190 Y CA -1.846 56.240 58.100 -0.024 0.000 1.072 190 Y CB 0.309 38.757 38.460 -0.019 0.000 1.343 190 Y HN 0.027 nan 8.280 nan 0.000 0.450 191 S N 1.518 117.386 115.700 0.281 0.000 2.608 191 S HA 0.810 5.332 4.470 0.086 0.000 0.291 191 S C -0.525 174.247 174.600 0.286 0.000 1.146 191 S CA -0.704 57.638 58.200 0.236 0.000 1.043 191 S CB 0.786 64.053 63.200 0.111 0.000 1.037 191 S HN 0.727 nan 8.310 nan 0.000 0.520 192 I N 0.020 120.782 120.570 0.319 0.000 2.646 192 I HA 0.730 4.951 4.170 0.086 0.000 0.299 192 I C -0.848 175.430 176.117 0.269 0.000 1.036 192 I CA -1.084 60.377 61.300 0.270 0.000 1.074 192 I CB 1.914 40.113 38.000 0.331 0.000 1.258 192 I HN 0.540 nan 8.210 nan 0.000 0.430 193 K N 5.399 125.891 120.400 0.153 0.000 2.259 193 K HA 0.671 5.043 4.320 0.086 0.000 0.252 193 K C -1.397 175.251 176.600 0.079 0.000 0.936 193 K CA -0.713 55.654 56.287 0.133 0.000 0.810 193 K CB 2.450 34.983 32.500 0.055 0.000 1.143 193 K HN 0.706 nan 8.250 nan 0.000 0.427 194 I N 3.698 124.306 120.570 0.063 0.000 2.297 194 I HA 0.033 4.254 4.170 0.086 0.000 0.291 194 I C 0.271 176.386 176.117 -0.004 0.000 1.033 194 I CA -0.477 60.808 61.300 -0.024 0.000 1.253 194 I CB 1.137 39.059 38.000 -0.130 0.000 1.396 194 I HN 0.745 nan 8.210 nan 0.000 0.476 195 D N 5.166 125.563 120.400 -0.005 0.000 2.183 195 D HA -0.014 4.678 4.640 0.086 0.000 0.205 195 D C 0.702 177.009 176.300 0.012 0.000 0.962 195 D CA 1.122 55.124 54.000 0.003 0.000 0.849 195 D CB 0.483 41.283 40.800 0.000 0.000 0.978 195 D HN 0.419 nan 8.370 nan 0.000 0.488 196 K N 0.503 120.913 120.400 0.016 0.000 2.557 196 K HA 0.368 4.740 4.320 0.086 0.000 0.261 196 K C -1.563 175.071 176.600 0.056 0.000 0.932 196 K CA -0.606 55.702 56.287 0.036 0.000 0.829 196 K CB 1.942 34.462 32.500 0.033 0.000 1.358 196 K HN -0.034 nan 8.250 nan 0.000 0.430 197 I N 0.217 120.845 120.570 0.097 0.000 2.603 197 I HA 0.770 4.992 4.170 0.086 0.000 0.300 197 I C -1.180 175.050 176.117 0.187 0.000 1.017 197 I CA -0.947 60.442 61.300 0.150 0.000 1.098 197 I CB 2.099 40.229 38.000 0.216 0.000 1.279 197 I HN 0.236 nan 8.210 nan 0.000 0.437 198 V N 3.972 124.019 119.914 0.223 0.000 3.012 198 V HA 0.456 4.628 4.120 0.086 0.000 0.307 198 V C -0.390 175.885 176.094 0.302 0.000 1.166 198 V CA -0.733 61.677 62.300 0.184 0.000 0.974 198 V CB 2.360 34.238 31.823 0.091 0.000 1.040 198 V HN 0.846 nan 8.190 nan 0.000 0.428 199 R N 3.860 124.450 120.500 0.150 0.000 2.340 199 R HA 0.680 5.072 4.340 0.086 0.000 0.300 199 R C -0.593 175.790 176.300 0.139 0.000 1.069 199 R CA -0.113 56.125 56.100 0.229 0.000 0.984 199 R CB 0.632 30.870 30.300 -0.103 0.000 1.003 199 R HN 0.740 nan 8.270 nan 0.000 0.459 200 I N 0.636 121.316 120.570 0.183 0.000 2.785 200 I HA 0.572 4.794 4.170 0.086 0.000 0.302 200 I C -1.222 174.951 176.117 0.093 0.000 1.069 200 I CA -1.258 60.100 61.300 0.096 0.000 1.045 200 I CB 2.454 40.495 38.000 0.067 0.000 1.236 200 I HN 0.219 nan 8.210 nan 0.000 0.429 201 V N 5.764 125.672 119.914 -0.011 0.000 2.487 201 V HA 0.549 4.721 4.120 0.086 0.000 0.298 201 V C -0.231 175.880 176.094 0.028 0.000 1.028 201 V CA -0.333 61.920 62.300 -0.079 0.000 0.860 201 V CB 1.554 33.201 31.823 -0.293 0.000 0.991 201 V HN 0.563 nan 8.190 nan 0.000 0.427 202 I N 3.248 123.912 120.570 0.156 0.000 2.478 202 I HA 0.443 4.665 4.170 0.086 0.000 0.287 202 I C 0.091 176.291 176.117 0.138 0.000 1.042 202 I CA -0.479 60.893 61.300 0.120 0.000 1.067 202 I CB 1.718 39.760 38.000 0.070 0.000 1.233 202 I HN 0.709 nan 8.210 nan 0.000 0.431 203 D N 5.045 125.480 120.400 0.057 0.000 2.751 203 D HA -0.202 4.489 4.640 0.086 0.000 0.233 203 D C 1.163 177.491 176.300 0.046 0.000 1.149 203 D CA 1.785 55.813 54.000 0.046 0.000 0.682 203 D CB -0.695 40.137 40.800 0.054 0.000 1.068 203 D HN 1.139 nan 8.370 nan 0.000 0.429 204 G N -0.981 107.835 108.800 0.027 0.000 2.234 204 G HA2 -0.378 3.634 3.960 0.086 0.000 0.260 204 G HA3 -0.378 3.634 3.960 0.086 0.000 0.260 204 G C 0.461 175.384 174.900 0.038 0.000 0.987 204 G CA 0.665 45.778 45.100 0.021 0.000 0.625 204 G HN 0.590 nan 8.290 nan 0.000 0.532 205 K N 1.024 121.453 120.400 0.048 0.000 2.174 205 K HA 0.452 4.824 4.320 0.086 0.000 0.275 205 K C -0.008 176.540 176.600 -0.087 0.000 1.015 205 K CA -0.610 55.671 56.287 -0.010 0.000 0.933 205 K CB 0.555 33.000 32.500 -0.092 0.000 1.025 205 K HN 0.443 nan 8.250 nan 0.000 0.463 206 H N 1.933 120.877 119.070 -0.210 0.000 2.481 206 H HA 0.232 4.839 4.556 0.086 0.000 0.339 206 H C -0.808 174.306 175.328 -0.356 0.000 1.131 206 H CA -0.139 55.843 56.048 -0.109 0.000 1.301 206 H CB 0.866 30.628 29.762 0.000 0.000 1.476 206 H HN 0.460 nan 8.280 nan 0.000 0.529 207 Y N 0.397 120.803 120.300 0.177 0.000 2.553 207 Y HA 0.303 4.905 4.550 0.086 0.000 0.347 207 Y C 0.060 176.005 175.900 0.074 0.000 1.019 207 Y CA -0.879 57.279 58.100 0.098 0.000 1.032 207 Y CB 1.706 40.234 38.460 0.113 0.000 1.284 207 Y HN 0.388 nan 8.280 nan 0.000 0.466 208 I N 2.715 123.298 120.570 0.022 0.000 2.312 208 I HA 0.226 4.448 4.170 0.086 0.000 0.291 208 I C -0.229 175.858 176.117 -0.051 0.000 1.031 208 I CA -0.503 60.712 61.300 -0.143 0.000 1.293 208 I CB 0.899 38.489 38.000 -0.683 0.000 1.403 208 I HN 0.396 nan 8.210 nan 0.000 0.484 209 K N 6.333 126.760 120.400 0.045 0.000 2.262 209 K HA 0.583 4.955 4.320 0.086 0.000 0.282 209 K C -0.527 176.075 176.600 0.004 0.000 1.066 209 K CA -0.446 55.842 56.287 0.002 0.000 0.901 209 K CB 0.990 33.512 32.500 0.037 0.000 1.089 209 K HN 0.713 nan 8.250 nan 0.000 0.476 210 A N 5.017 127.804 122.820 -0.054 0.000 2.253 210 A HA 0.227 4.599 4.320 0.086 0.000 0.316 210 A C -0.745 176.812 177.584 -0.045 0.000 1.327 210 A CA -0.671 51.338 52.037 -0.046 0.000 0.917 210 A CB 0.320 19.255 19.000 -0.109 0.000 1.162 210 A HN 0.839 nan 8.150 nan 0.000 0.535 211 E N 1.559 121.755 120.200 -0.007 0.000 2.180 211 E HA 0.460 4.862 4.350 0.086 0.000 0.283 211 E C 0.007 176.577 176.600 -0.049 0.000 1.061 211 E CA -0.040 56.349 56.400 -0.018 0.000 0.861 211 E CB 1.183 30.893 29.700 0.016 0.000 1.056 211 E HN 0.704 nan 8.360 nan 0.000 0.407 212 A N 2.847 125.620 122.820 -0.080 0.000 2.413 212 A HA 0.680 5.052 4.320 0.086 0.000 0.307 212 A C -0.574 176.965 177.584 -0.076 0.000 1.087 212 A CA -0.616 51.385 52.037 -0.059 0.000 0.750 212 A CB 2.024 20.999 19.000 -0.042 0.000 1.296 212 A HN 0.459 nan 8.150 nan 0.000 0.423 213 S N -0.547 115.121 115.700 -0.054 0.000 2.599 213 S HA 0.628 5.149 4.470 0.086 0.000 0.294 213 S C -0.661 173.886 174.600 -0.089 0.000 1.094 213 S CA -0.430 57.714 58.200 -0.094 0.000 0.931 213 S CB 1.750 64.907 63.200 -0.072 0.000 1.093 213 S HN 0.676 nan 8.310 nan 0.000 0.488 214 V N 2.654 122.466 119.914 -0.170 0.000 2.465 214 V HA 0.435 4.607 4.120 0.086 0.000 0.279 214 V C -0.469 175.561 176.094 -0.107 0.000 1.045 214 V CA -0.381 61.794 62.300 -0.209 0.000 0.938 214 V CB 1.439 32.984 31.823 -0.463 0.000 0.986 214 V HN 0.635 nan 8.190 nan 0.000 0.467 215 V N 4.244 124.138 119.914 -0.032 0.000 2.409 215 V HA 0.371 4.543 4.120 0.086 0.000 0.291 215 V C 0.258 176.358 176.094 0.010 0.000 1.020 215 V CA -0.335 61.957 62.300 -0.014 0.000 0.848 215 V CB 1.838 33.663 31.823 0.002 0.000 0.990 215 V HN 0.898 nan 8.190 nan 0.000 0.430 216 S N 2.933 118.625 115.700 -0.013 0.000 2.584 216 S HA 0.607 5.129 4.470 0.086 0.000 0.273 216 S C 0.069 174.652 174.600 -0.029 0.000 1.311 216 S CA -0.246 57.950 58.200 -0.008 0.000 1.034 216 S CB 1.324 64.508 63.200 -0.028 0.000 0.939 216 S HN 0.833 nan 8.310 nan 0.000 0.513 217 S N 1.672 117.341 115.700 -0.052 0.000 2.566 217 S HA 0.388 4.910 4.470 0.086 0.000 0.273 217 S C -1.269 173.221 174.600 -0.182 0.000 1.157 217 S CA -0.744 57.395 58.200 -0.102 0.000 0.938 217 S CB 0.653 63.799 63.200 -0.089 0.000 1.087 217 S HN 0.527 nan 8.310 nan 0.000 0.474 218 L N 4.265 125.331 121.223 -0.262 0.000 2.562 218 L HA 0.433 4.825 4.340 0.086 0.000 0.271 218 L C -0.470 176.092 176.870 -0.514 0.000 1.167 218 L CA 1.031 55.588 54.840 -0.472 0.000 0.917 218 L CB 0.218 41.922 42.059 -0.592 0.000 1.187 218 L HN 0.639 nan 8.230 nan 0.000 0.482 219 D N 3.969 124.040 120.400 -0.548 0.000 2.542 219 D HA 0.161 4.853 4.640 0.086 0.000 0.252 219 D C 0.274 176.324 176.300 -0.416 0.000 1.222 219 D CA -0.315 53.475 54.000 -0.349 0.000 0.895 219 D CB 0.631 41.323 40.800 -0.179 0.000 1.207 219 D HN 0.346 nan 8.370 nan 0.000 0.558 220 F N 2.805 122.693 119.950 -0.102 0.000 2.615 220 F HA 0.148 4.726 4.527 0.085 0.000 0.297 220 F C 1.936 177.643 175.800 -0.154 0.000 1.124 220 F CA 0.029 57.955 58.000 -0.125 0.000 1.451 220 F CB -0.055 38.864 39.000 -0.135 0.000 1.103 220 F HN 0.265 nan 8.300 nan 0.000 0.569 221 K N 0.223 120.601 120.400 -0.036 0.000 1.721 221 K HA -0.336 4.036 4.320 0.086 0.000 0.121 221 K C 1.129 177.528 176.600 -0.335 0.000 1.152 221 K CA 1.955 58.066 56.287 -0.293 0.000 0.360 221 K CB -1.405 30.920 32.500 -0.291 0.000 0.626 221 K HN 0.366 nan 8.250 nan 0.000 0.878 222 D N 1.273 121.487 120.400 -0.310 0.000 2.347 222 D HA -0.091 4.601 4.640 0.086 0.000 0.215 222 D C 0.476 176.674 176.300 -0.170 0.000 0.976 222 D CA 0.727 54.569 54.000 -0.265 0.000 0.884 222 D CB -0.285 40.368 40.800 -0.244 0.000 0.915 222 D HN 0.293 nan 8.370 nan 0.000 0.526 223 D N 1.704 122.043 120.400 -0.102 0.000 2.551 223 D HA 0.000 4.692 4.640 0.086 0.000 0.223 223 D C 1.838 178.054 176.300 -0.140 0.000 1.144 223 D CA -0.193 53.768 54.000 -0.065 0.000 1.025 223 D CB 0.765 41.579 40.800 0.024 0.000 1.085 223 D HN 0.027 nan 8.370 nan 0.000 0.506 224 V N 0.807 120.557 119.914 -0.274 0.000 2.515 224 V HA -0.154 4.018 4.120 0.086 0.000 0.250 224 V C 2.264 178.086 176.094 -0.454 0.000 1.058 224 V CA 1.518 63.487 62.300 -0.551 0.000 1.064 224 V CB -0.657 30.545 31.823 -1.035 0.000 0.675 224 V HN 0.313 nan 8.190 nan 0.000 0.461 225 S N 0.011 115.576 115.700 -0.224 0.000 2.356 225 S HA -0.192 4.330 4.470 0.086 0.000 0.223 225 S C 2.107 176.651 174.600 -0.093 0.000 1.032 225 S CA 1.666 59.819 58.200 -0.077 0.000 1.005 225 S CB -0.326 62.869 63.200 -0.010 0.000 0.867 225 S HN 0.628 nan 8.310 nan 0.000 0.449 226 K N 0.524 120.857 120.400 -0.110 0.000 2.097 226 K HA 0.024 4.395 4.320 0.086 0.000 0.205 226 K C 2.241 178.564 176.600 -0.461 0.000 1.050 226 K CA 1.113 57.339 56.287 -0.102 0.000 0.938 226 K CB -1.133 31.421 32.500 0.090 0.000 0.718 226 K HN 0.486 nan 8.250 nan 0.000 0.442 227 G N 1.442 109.740 108.800 -0.836 0.000 2.418 227 G HA2 -0.302 3.710 3.960 0.086 0.000 0.217 227 G HA3 -0.302 3.710 3.960 0.086 0.000 0.217 227 G C 1.336 175.891 174.900 -0.576 0.000 1.158 227 G CA 1.120 45.387 45.100 -1.389 0.000 0.771 227 G HN 0.326 nan 8.290 nan 0.000 0.545 228 D N 0.371 120.629 120.400 -0.235 0.000 2.117 228 D HA -0.081 4.610 4.640 0.086 0.000 0.197 228 D C 2.707 178.953 176.300 -0.091 0.000 0.987 228 D CA 1.433 55.441 54.000 0.013 0.000 0.829 228 D CB -0.143 40.825 40.800 0.280 0.000 0.961 228 D HN 0.227 nan 8.370 nan 0.000 0.460 229 S N -0.708 114.947 115.700 -0.074 0.000 2.359 229 S HA -0.160 4.362 4.470 0.086 0.000 0.224 229 S C 1.539 176.110 174.600 -0.048 0.000 1.035 229 S CA 1.177 59.356 58.200 -0.035 0.000 1.018 229 S CB -0.641 62.560 63.200 0.002 0.000 0.876 229 S HN 0.547 nan 8.310 nan 0.000 0.448 230 W N 2.307 123.448 121.300 -0.264 0.000 2.355 230 W HA -0.087 4.624 4.660 0.086 0.000 0.309 230 W C 2.324 178.687 176.519 -0.260 0.000 1.206 230 W CA 1.466 58.693 57.345 -0.197 0.000 1.284 230 W CB -0.988 28.385 29.460 -0.145 0.000 1.145 230 W HN 0.269 nan 8.180 nan 0.000 0.502 231 G N 0.320 108.901 108.800 -0.364 0.000 2.418 231 G HA2 -0.286 3.726 3.960 0.086 0.000 0.217 231 G HA3 -0.286 3.726 3.960 0.086 0.000 0.217 231 G C 1.488 176.109 174.900 -0.466 0.000 1.158 231 G CA 1.237 45.778 45.100 -0.931 0.000 0.771 231 G HN 0.289 nan 8.290 nan 0.000 0.545 232 K N 0.426 120.669 120.400 -0.262 0.000 2.057 232 K HA 0.128 4.500 4.320 0.086 0.000 0.206 232 K C 2.974 179.513 176.600 -0.102 0.000 1.050 232 K CA 0.849 57.119 56.287 -0.029 0.000 0.935 232 K CB -0.225 32.296 32.500 0.036 0.000 0.715 232 K HN 0.243 nan 8.250 nan 0.000 0.439 233 A N 1.968 124.675 122.820 -0.189 0.000 1.917 233 A HA -0.216 4.156 4.320 0.086 0.000 0.219 233 A C 1.746 179.137 177.584 -0.323 0.000 1.182 233 A CA 1.816 53.723 52.037 -0.216 0.000 0.633 233 A CB -0.476 18.393 19.000 -0.217 0.000 0.819 233 A HN 0.298 nan 8.150 nan 0.000 0.448 234 N N -2.579 115.798 118.700 -0.539 0.000 2.424 234 N HA 0.026 4.818 4.740 0.086 0.000 0.178 234 N C 0.175 175.192 175.510 -0.821 0.000 1.060 234 N CA 0.910 53.520 53.050 -0.734 0.000 0.901 234 N CB 0.173 37.974 38.487 -1.143 0.000 0.979 234 N HN 0.653 nan 8.380 nan 0.000 0.451 235 Y N -0.522 119.658 120.300 -0.199 0.000 2.610 235 Y HA 0.290 4.893 4.550 0.087 0.000 0.254 235 Y C 1.272 177.240 175.900 0.114 0.000 1.110 235 Y CA -0.541 57.546 58.100 -0.022 0.000 1.238 235 Y CB 0.178 38.594 38.460 -0.074 0.000 1.322 235 Y HN -0.149 nan 8.280 nan 0.000 0.547 236 N N 1.018 119.798 118.700 0.134 0.000 2.205 236 N HA -0.149 4.642 4.740 0.086 0.000 0.186 236 N C 1.012 176.600 175.510 0.129 0.000 1.015 236 N CA 1.907 55.033 53.050 0.128 0.000 0.862 236 N CB -0.160 38.361 38.487 0.057 0.000 0.986 236 N HN 0.547 nan 8.380 nan 0.000 0.429 237 D N -2.068 118.394 120.400 0.104 0.000 2.342 237 D HA -0.051 4.641 4.640 0.086 0.000 0.221 237 D C 1.572 177.960 176.300 0.146 0.000 1.101 237 D CA -0.382 53.669 54.000 0.084 0.000 0.837 237 D CB -0.813 40.001 40.800 0.024 0.000 0.938 237 D HN 0.267 nan 8.370 nan 0.000 0.508 238 W N 1.626 122.951 121.300 0.042 0.000 2.409 238 W HA -0.039 4.673 4.660 0.087 0.000 0.299 238 W C 2.342 178.900 176.519 0.066 0.000 1.203 238 W CA 1.780 59.177 57.345 0.087 0.000 1.298 238 W CB -0.348 29.262 29.460 0.249 0.000 1.127 238 W HN -0.007 nan 8.180 nan 0.000 0.528 239 S N 0.764 116.460 115.700 -0.006 0.000 2.387 239 S HA -0.253 4.268 4.470 0.086 0.000 0.230 239 S C 1.632 176.108 174.600 -0.207 0.000 1.035 239 S CA 1.981 60.048 58.200 -0.222 0.000 1.014 239 S CB -0.646 62.535 63.200 -0.032 0.000 0.836 239 S HN 0.353 nan 8.310 nan 0.000 0.466 240 N N 0.850 119.490 118.700 -0.100 0.000 2.494 240 N HA 0.104 4.896 4.740 0.086 0.000 0.182 240 N C 1.194 176.646 175.510 -0.095 0.000 1.076 240 N CA 0.569 53.572 53.050 -0.079 0.000 0.908 240 N CB -0.102 38.365 38.487 -0.033 0.000 0.967 240 N HN 0.557 nan 8.380 nan 0.000 0.449 241 K N -0.101 120.220 120.400 -0.132 0.000 2.404 241 K HA 0.196 4.568 4.320 0.086 0.000 0.194 241 K C 0.206 176.704 176.600 -0.169 0.000 1.023 241 K CA 0.103 56.321 56.287 -0.114 0.000 1.094 241 K CB 0.511 32.977 32.500 -0.058 0.000 0.841 241 K HN 0.080 nan 8.250 nan 0.000 0.523 242 L N 1.357 122.425 121.223 -0.259 0.000 2.379 242 L HA 0.185 4.577 4.340 0.086 0.000 0.269 242 L C 0.887 177.664 176.870 -0.156 0.000 1.084 242 L CA -0.809 53.875 54.840 -0.260 0.000 0.802 242 L CB 1.060 42.873 42.059 -0.410 0.000 1.175 242 L HN 0.080 nan 8.230 nan 0.000 0.448 243 T N -1.925 112.558 114.554 -0.118 0.000 2.868 243 T HA 0.190 4.592 4.350 0.086 0.000 0.292 243 T C -1.883 172.768 174.700 -0.082 0.000 1.028 243 T CA -1.474 60.578 62.100 -0.079 0.000 1.059 243 T CB 1.186 70.022 68.868 -0.053 0.000 0.991 243 T HN 0.342 nan 8.240 nan 0.000 0.531 244 P HA -0.119 nan 4.420 nan 0.000 0.215 244 P C 1.538 178.808 177.300 -0.049 0.000 1.157 244 P CA 1.028 64.097 63.100 -0.053 0.000 0.874 244 P CB -0.024 31.654 31.700 -0.037 0.000 0.790 245 N N -0.439 118.237 118.700 -0.041 0.000 2.084 245 N HA -0.157 4.634 4.740 0.086 0.000 0.190 245 N C 1.671 177.155 175.510 -0.043 0.000 1.030 245 N CA 1.288 54.318 53.050 -0.033 0.000 0.849 245 N CB -0.574 37.900 38.487 -0.021 0.000 1.012 245 N HN 0.339 nan 8.380 nan 0.000 0.423 246 E N 0.437 120.601 120.200 -0.061 0.000 2.051 246 E HA -0.162 4.240 4.350 0.086 0.000 0.192 246 E C 1.929 178.462 176.600 -0.113 0.000 0.991 246 E CA 0.663 57.014 56.400 -0.083 0.000 0.799 246 E CB -0.156 29.480 29.700 -0.107 0.000 0.748 246 E HN 0.106 nan 8.360 nan 0.000 0.449 247 L N 1.014 122.156 121.223 -0.135 0.000 2.046 247 L HA -0.134 4.258 4.340 0.086 0.000 0.208 247 L C 2.186 179.017 176.870 -0.066 0.000 1.077 247 L CA 2.054 56.812 54.840 -0.136 0.000 0.747 247 L CB -0.723 41.255 42.059 -0.135 0.000 0.896 247 L HN 0.061 nan 8.230 nan 0.000 0.432 248 A N -0.845 121.948 122.820 -0.046 0.000 1.908 248 A HA -0.225 4.147 4.320 0.086 0.000 0.218 248 A C 1.965 179.548 177.584 -0.003 0.000 1.181 248 A CA 2.025 54.051 52.037 -0.019 0.000 0.627 248 A CB -0.791 18.198 19.000 -0.018 0.000 0.818 248 A HN 0.541 nan 8.150 nan 0.000 0.445 249 D N -0.774 119.619 120.400 -0.011 0.000 2.194 249 D HA -0.011 4.681 4.640 0.086 0.000 0.204 249 D C 1.991 178.306 176.300 0.025 0.000 0.964 249 D CA 0.905 54.909 54.000 0.006 0.000 0.846 249 D CB -0.236 40.560 40.800 -0.008 0.000 0.962 249 D HN 0.207 nan 8.370 nan 0.000 0.490 250 V N 1.451 121.364 119.914 -0.001 0.000 2.358 250 V HA -0.197 3.974 4.120 0.086 0.000 0.246 250 V C 2.060 178.223 176.094 0.115 0.000 1.047 250 V CA 1.318 63.639 62.300 0.034 0.000 1.035 250 V CB -0.367 31.461 31.823 0.007 0.000 0.658 250 V HN 0.156 nan 8.190 nan 0.000 0.452 251 N N 0.407 119.153 118.700 0.078 0.000 2.084 251 N HA -0.169 4.622 4.740 0.086 0.000 0.190 251 N C 1.559 177.138 175.510 0.115 0.000 1.030 251 N CA 1.749 54.858 53.050 0.099 0.000 0.849 251 N CB -0.526 37.994 38.487 0.055 0.000 1.012 251 N HN 0.456 nan 8.380 nan 0.000 0.423 252 D N -0.145 120.307 120.400 0.087 0.000 2.116 252 D HA -0.175 4.517 4.640 0.086 0.000 0.193 252 D C 1.838 178.199 176.300 0.101 0.000 0.998 252 D CA 0.859 54.903 54.000 0.073 0.000 0.836 252 D CB -0.504 40.325 40.800 0.049 0.000 0.951 252 D HN 0.342 nan 8.370 nan 0.000 0.449 253 Y N 0.660 120.971 120.300 0.017 0.000 2.097 253 Y HA -0.244 4.357 4.550 0.084 0.000 0.282 253 Y C 2.323 178.301 175.900 0.130 0.000 1.152 253 Y CA 1.709 59.836 58.100 0.045 0.000 1.136 253 Y CB -0.186 38.253 38.460 -0.035 0.000 0.975 253 Y HN -0.071 nan 8.280 nan 0.000 0.498 254 M N -0.499 119.277 119.600 0.293 0.000 2.229 254 M HA -0.180 4.352 4.480 0.086 0.000 0.264 254 M C 2.017 178.375 176.300 0.096 0.000 1.063 254 M CA 1.509 56.940 55.300 0.217 0.000 1.114 254 M CB -0.224 32.540 32.600 0.273 0.000 1.387 254 M HN 0.163 nan 8.290 nan 0.000 0.420 255 R N -0.196 120.374 120.500 0.116 0.000 2.280 255 R HA 0.001 4.393 4.340 0.086 0.000 0.207 255 R C 1.274 177.543 176.300 -0.052 0.000 1.043 255 R CA 1.025 57.177 56.100 0.087 0.000 1.006 255 R CB 0.076 30.437 30.300 0.101 0.000 0.885 255 R HN 0.604 nan 8.270 nan 0.000 0.467 256 G N -1.526 107.189 108.800 -0.141 0.000 2.559 256 G HA2 -0.155 3.857 3.960 0.086 0.000 0.202 256 G HA3 -0.155 3.857 3.960 0.086 0.000 0.202 256 G C 0.815 175.434 174.900 -0.469 0.000 0.992 256 G CA -0.200 44.673 45.100 -0.378 0.000 0.764 256 G HN 0.366 nan 8.290 nan 0.000 0.525 257 G N 0.838 109.473 108.800 -0.275 0.000 2.509 257 G HA2 0.058 4.070 3.960 0.086 0.000 0.218 257 G HA3 0.058 4.070 3.960 0.086 0.000 0.218 257 G C 1.447 176.177 174.900 -0.282 0.000 1.124 257 G CA 1.766 46.741 45.100 -0.209 0.000 0.776 257 G HN 0.983 nan 8.290 nan 0.000 0.547 258 Y N 0.392 120.366 120.300 -0.543 0.000 2.274 258 Y HA -0.039 4.562 4.550 0.086 0.000 0.290 258 Y C 2.527 178.290 175.900 -0.229 0.000 1.145 258 Y CA 1.254 58.914 58.100 -0.733 0.000 1.203 258 Y CB -1.122 36.511 38.460 -1.378 0.000 0.984 258 Y HN 0.033 nan 8.280 nan 0.000 0.533 259 T N 1.234 115.471 114.554 -0.529 0.000 2.622 259 T HA -0.258 4.144 4.350 0.086 0.000 0.266 259 T C 2.295 176.959 174.700 -0.060 0.000 1.047 259 T CA 2.199 64.149 62.100 -0.250 0.000 1.159 259 T CB -0.854 67.804 68.868 -0.350 0.000 0.863 259 T HN 0.596 nan 8.240 nan 0.000 0.422 260 A N 0.865 123.634 122.820 -0.084 0.000 1.877 260 A HA -0.048 4.324 4.320 0.086 0.000 0.216 260 A C 2.339 179.974 177.584 0.085 0.000 1.186 260 A CA 1.429 53.460 52.037 -0.010 0.000 0.620 260 A CB -0.878 18.091 19.000 -0.051 0.000 0.822 260 A HN 0.519 nan 8.150 nan 0.000 0.443 261 I N -0.001 120.638 120.570 0.115 0.000 2.179 261 I HA -0.274 3.947 4.170 0.086 0.000 0.242 261 I C 2.162 178.486 176.117 0.345 0.000 1.088 261 I CA 1.413 62.867 61.300 0.256 0.000 1.357 261 I CB -0.384 37.824 38.000 0.347 0.000 1.051 261 I HN 0.308 nan 8.210 nan 0.000 0.409 262 N N 0.746 119.638 118.700 0.320 0.000 2.216 262 N HA -0.121 4.670 4.740 0.086 0.000 0.183 262 N C 1.569 177.208 175.510 0.216 0.000 1.017 262 N CA 0.994 54.230 53.050 0.310 0.000 0.861 262 N CB -0.567 38.124 38.487 0.340 0.000 0.986 262 N HN 0.313 nan 8.380 nan 0.000 0.428 263 N N 0.494 119.301 118.700 0.179 0.000 2.166 263 N HA -0.170 4.621 4.740 0.086 0.000 0.186 263 N C 1.662 177.267 175.510 0.159 0.000 1.019 263 N CA 0.621 53.754 53.050 0.137 0.000 0.856 263 N CB -0.576 37.972 38.487 0.103 0.000 0.993 263 N HN 0.363 nan 8.380 nan 0.000 0.426 264 Y N 1.592 121.931 120.300 0.065 0.000 2.145 264 Y HA -0.090 4.514 4.550 0.091 0.000 0.286 264 Y C 2.187 178.122 175.900 0.060 0.000 1.145 264 Y CA 1.362 59.496 58.100 0.056 0.000 1.148 264 Y CB -0.516 37.980 38.460 0.060 0.000 0.981 264 Y HN -0.033 nan 8.280 nan 0.000 0.507 265 L N -0.462 120.801 121.223 0.067 0.000 2.046 265 L HA -0.231 4.161 4.340 0.086 0.000 0.208 265 L C 2.475 179.322 176.870 -0.038 0.000 1.077 265 L CA 1.540 56.361 54.840 -0.031 0.000 0.747 265 L CB -0.547 41.565 42.059 0.089 0.000 0.896 265 L HN 0.261 nan 8.230 nan 0.000 0.432 266 I N -0.367 120.215 120.570 0.021 0.000 2.226 266 I HA -0.271 3.950 4.170 0.086 0.000 0.245 266 I C 2.445 178.547 176.117 -0.025 0.000 1.100 266 I CA 1.608 62.911 61.300 0.005 0.000 1.374 266 I CB -0.222 37.799 38.000 0.034 0.000 1.057 266 I HN 0.318 nan 8.210 nan 0.000 0.413 267 S N 0.256 115.939 115.700 -0.029 0.000 2.660 267 S HA -0.036 4.486 4.470 0.086 0.000 0.223 267 S C 0.990 175.542 174.600 -0.080 0.000 0.963 267 S CA 0.349 58.527 58.200 -0.037 0.000 0.932 267 S CB -0.434 62.761 63.200 -0.008 0.000 0.775 267 S HN 0.572 nan 8.310 nan 0.000 0.531 268 N N 0.553 119.179 118.700 -0.124 0.000 2.747 268 N HA -0.143 4.648 4.740 0.086 0.000 0.249 268 N C 0.755 176.123 175.510 -0.236 0.000 1.107 268 N CA 0.858 53.816 53.050 -0.154 0.000 0.707 268 N CB -1.678 36.755 38.487 -0.089 0.000 1.054 268 N HN 0.540 nan 8.380 nan 0.000 0.555 269 G N -0.085 108.462 108.800 -0.422 0.000 2.469 269 G HA2 -0.229 3.783 3.960 0.086 0.000 0.219 269 G HA3 -0.229 3.783 3.960 0.086 0.000 0.219 269 G C -0.722 173.893 174.900 -0.474 0.000 1.150 269 G CA 1.120 45.886 45.100 -0.557 0.000 0.763 269 G HN 0.470 nan 8.290 nan 0.000 0.561 270 P HA -0.032 nan 4.420 nan 0.000 0.219 270 P C 1.878 179.151 177.300 -0.045 0.000 1.146 270 P CA 0.767 63.783 63.100 -0.140 0.000 0.808 270 P CB 0.064 31.701 31.700 -0.105 0.000 0.779 271 V N 0.178 120.045 119.914 -0.079 0.000 2.403 271 V HA -0.112 4.060 4.120 0.086 0.000 0.239 271 V C 1.924 178.007 176.094 -0.019 0.000 1.041 271 V CA 2.163 64.441 62.300 -0.036 0.000 1.051 271 V CB -1.246 30.552 31.823 -0.041 0.000 0.704 271 V HN 0.209 nan 8.190 nan 0.000 0.472 272 N N -0.546 118.135 118.700 -0.032 0.000 2.373 272 N HA 0.014 4.806 4.740 0.086 0.000 0.181 272 N C 0.525 176.046 175.510 0.018 0.000 1.082 272 N CA 0.538 53.584 53.050 -0.008 0.000 0.885 272 N CB 0.006 38.484 38.487 -0.015 0.000 0.977 272 N HN 0.423 nan 8.380 nan 0.000 0.462 273 N N -0.168 118.557 118.700 0.040 0.000 2.679 273 N HA 0.285 5.077 4.740 0.086 0.000 0.240 273 N C -3.063 172.559 175.510 0.188 0.000 1.537 273 N CA -1.322 51.784 53.050 0.094 0.000 0.793 273 N CB 0.644 39.190 38.487 0.099 0.000 1.391 273 N HN -0.037 nan 8.380 nan 0.000 0.524 274 P HA 0.125 nan 4.420 nan 0.000 0.265 274 P C -0.661 176.762 177.300 0.206 0.000 1.193 274 P CA 0.212 63.446 63.100 0.224 0.000 0.765 274 P CB 0.448 32.223 31.700 0.125 0.000 0.823 275 N N 3.868 122.699 118.700 0.218 0.000 2.617 275 N HA 0.187 4.979 4.740 0.086 0.000 0.263 275 N C -2.045 173.436 175.510 -0.049 0.000 1.074 275 N CA -2.376 50.647 53.050 -0.045 0.000 0.841 275 N CB 1.167 39.444 38.487 -0.350 0.000 1.221 275 N HN 0.094 nan 8.380 nan 0.000 0.529 276 P HA -0.120 nan 4.420 nan 0.000 0.222 276 P C 0.975 178.267 177.300 -0.014 0.000 1.147 276 P CA 0.836 63.946 63.100 0.017 0.000 0.790 276 P CB 0.688 32.402 31.700 0.023 0.000 0.780 277 E N 0.007 120.177 120.200 -0.050 0.000 2.028 277 E HA -0.163 4.239 4.350 0.086 0.000 0.191 277 E C 1.859 178.411 176.600 -0.079 0.000 0.988 277 E CA 0.986 57.352 56.400 -0.057 0.000 0.799 277 E CB -0.391 29.271 29.700 -0.064 0.000 0.755 277 E HN 0.004 nan 8.360 nan 0.000 0.447 278 L N 2.066 123.185 121.223 -0.173 0.000 2.046 278 L HA -0.171 4.220 4.340 0.086 0.000 0.208 278 L C 2.035 178.868 176.870 -0.062 0.000 1.077 278 L CA 1.712 56.422 54.840 -0.216 0.000 0.747 278 L CB -0.832 40.854 42.059 -0.621 0.000 0.896 278 L HN 0.144 nan 8.230 nan 0.000 0.432 279 D N -1.083 119.314 120.400 -0.004 0.000 2.123 279 D HA -0.158 4.534 4.640 0.086 0.000 0.196 279 D C 2.262 178.605 176.300 0.072 0.000 0.992 279 D CA 1.532 55.599 54.000 0.111 0.000 0.833 279 D CB -0.011 40.867 40.800 0.131 0.000 0.954 279 D HN 0.239 nan 8.370 nan 0.000 0.455 280 S N 0.409 116.132 115.700 0.038 0.000 2.368 280 S HA -0.107 4.414 4.470 0.086 0.000 0.224 280 S C 1.814 176.434 174.600 0.033 0.000 1.029 280 S CA 0.823 59.043 58.200 0.033 0.000 0.988 280 S CB 0.029 63.240 63.200 0.017 0.000 0.838 280 S HN 0.285 nan 8.310 nan 0.000 0.462 281 K N 0.878 121.294 120.400 0.026 0.000 2.063 281 K HA -0.067 4.305 4.320 0.086 0.000 0.208 281 K C 1.966 178.598 176.600 0.052 0.000 1.048 281 K CA 1.358 57.664 56.287 0.031 0.000 0.928 281 K CB -0.420 32.100 32.500 0.033 0.000 0.713 281 K HN 0.328 nan 8.250 nan 0.000 0.442 282 I N 0.886 121.512 120.570 0.095 0.000 2.226 282 I HA -0.287 3.935 4.170 0.086 0.000 0.245 282 I C 2.249 178.438 176.117 0.119 0.000 1.100 282 I CA 1.353 62.739 61.300 0.145 0.000 1.374 282 I CB -0.470 37.574 38.000 0.073 0.000 1.057 282 I HN 0.193 nan 8.210 nan 0.000 0.413 283 T N 0.561 115.169 114.554 0.090 0.000 2.708 283 T HA -0.148 4.254 4.350 0.086 0.000 0.266 283 T C 1.759 176.515 174.700 0.094 0.000 1.037 283 T CA 1.418 63.581 62.100 0.105 0.000 1.146 283 T CB -0.321 68.596 68.868 0.083 0.000 0.865 283 T HN 0.291 nan 8.240 nan 0.000 0.435 284 N N 1.013 119.747 118.700 0.056 0.000 2.166 284 N HA 0.028 4.820 4.740 0.086 0.000 0.186 284 N C 1.887 177.409 175.510 0.021 0.000 1.019 284 N CA 0.915 53.982 53.050 0.028 0.000 0.856 284 N CB -0.329 38.159 38.487 0.002 0.000 0.993 284 N HN 0.402 nan 8.380 nan 0.000 0.426 285 I N 1.188 121.756 120.570 -0.004 0.000 2.252 285 I HA -0.204 4.018 4.170 0.086 0.000 0.245 285 I C 2.470 178.627 176.117 0.067 0.000 1.102 285 I CA 0.883 62.124 61.300 -0.098 0.000 1.385 285 I CB -0.221 37.495 38.000 -0.474 0.000 1.064 285 I HN 0.187 nan 8.210 nan 0.000 0.414 286 E N 1.362 121.708 120.200 0.244 0.000 2.058 286 E HA -0.281 4.120 4.350 0.086 0.000 0.194 286 E C 1.927 178.653 176.600 0.211 0.000 0.997 286 E CA 1.751 58.352 56.400 0.336 0.000 0.801 286 E CB 0.026 29.962 29.700 0.393 0.000 0.746 286 E HN 0.405 nan 8.360 nan 0.000 0.450 287 N N 0.477 119.269 118.700 0.153 0.000 2.104 287 N HA -0.160 4.632 4.740 0.086 0.000 0.190 287 N C 1.642 177.229 175.510 0.128 0.000 1.024 287 N CA 1.403 54.523 53.050 0.117 0.000 0.853 287 N CB -0.591 37.941 38.487 0.076 0.000 1.008 287 N HN 0.306 nan 8.380 nan 0.000 0.424 288 A N 1.044 123.937 122.820 0.123 0.000 1.933 288 A HA -0.061 4.311 4.320 0.086 0.000 0.218 288 A C 2.285 180.137 177.584 0.448 0.000 1.175 288 A CA 0.962 53.104 52.037 0.176 0.000 0.628 288 A CB -0.679 18.372 19.000 0.085 0.000 0.814 288 A HN 0.246 nan 8.150 nan 0.000 0.444 289 L N -1.267 120.157 121.223 0.335 0.000 2.291 289 L HA -0.086 4.306 4.340 0.086 0.000 0.214 289 L C 2.108 179.116 176.870 0.230 0.000 1.120 289 L CA 1.138 56.141 54.840 0.272 0.000 0.799 289 L CB -0.285 41.882 42.059 0.180 0.000 0.925 289 L HN 0.339 nan 8.230 nan 0.000 0.446 290 K N -0.519 120.007 120.400 0.210 0.000 2.426 290 K HA -0.052 4.320 4.320 0.086 0.000 0.193 290 K C 1.943 178.650 176.600 0.178 0.000 1.028 290 K CA -0.045 56.340 56.287 0.163 0.000 1.047 290 K CB 0.215 32.788 32.500 0.123 0.000 0.821 290 K HN -0.006 nan 8.250 nan 0.000 0.513 291 R N 1.882 122.530 120.500 0.248 0.000 2.066 291 R HA -0.064 4.328 4.340 0.086 0.000 0.232 291 R C 0.122 176.569 176.300 0.245 0.000 1.131 291 R CA 1.464 57.701 56.100 0.229 0.000 0.955 291 R CB 0.139 30.576 30.300 0.228 0.000 0.851 291 R HN -0.106 nan 8.270 nan 0.000 0.432 292 E N 0.253 120.665 120.200 0.353 0.000 2.675 292 E HA 0.333 4.735 4.350 0.086 0.000 0.236 292 E C -2.580 174.165 176.600 0.242 0.000 1.059 292 E CA -2.913 53.639 56.400 0.254 0.000 0.775 292 E CB 1.069 30.921 29.700 0.252 0.000 1.356 292 E HN 0.042 nan 8.360 nan 0.000 0.403 293 P HA 0.018 nan 4.420 nan 0.000 0.268 293 P C -0.074 177.344 177.300 0.196 0.000 1.208 293 P CA -0.308 62.889 63.100 0.160 0.000 0.777 293 P CB 0.452 32.217 31.700 0.109 0.000 0.875 294 I N 4.640 125.338 120.570 0.214 0.000 2.845 294 I HA -0.082 4.140 4.170 0.086 0.000 0.290 294 I C -1.083 175.166 176.117 0.221 0.000 1.202 294 I CA -0.877 60.591 61.300 0.279 0.000 1.406 294 I CB -0.298 37.834 38.000 0.220 0.000 1.383 294 I HN 0.348 nan 8.210 nan 0.000 0.549 295 P HA -0.008 nan 4.420 nan 0.000 0.241 295 P C 0.511 177.913 177.300 0.171 0.000 1.191 295 P CA 0.647 63.845 63.100 0.164 0.000 0.771 295 P CB 0.639 32.406 31.700 0.112 0.000 0.929 296 T N -0.493 114.188 114.554 0.213 0.000 2.889 296 T HA 0.289 4.691 4.350 0.086 0.000 0.315 296 T C -0.942 173.800 174.700 0.071 0.000 1.291 296 T CA -0.733 61.444 62.100 0.128 0.000 1.028 296 T CB 0.526 69.476 68.868 0.136 0.000 1.235 296 T HN -0.307 nan 8.240 nan 0.000 0.491 297 N N 2.238 120.948 118.700 0.017 0.000 2.301 297 N HA 0.239 5.031 4.740 0.086 0.000 0.267 297 N C -0.703 174.762 175.510 -0.075 0.000 1.304 297 N CA 0.264 53.301 53.050 -0.022 0.000 0.851 297 N CB 0.045 38.512 38.487 -0.034 0.000 1.070 297 N HN 0.535 nan 8.380 nan 0.000 0.483 298 L N 2.026 123.200 121.223 -0.082 0.000 2.436 298 L HA 0.436 4.827 4.340 0.086 0.000 0.268 298 L C -0.582 176.201 176.870 -0.144 0.000 0.974 298 L CA -0.391 54.355 54.840 -0.156 0.000 0.826 298 L CB 2.028 44.001 42.059 -0.144 0.000 1.291 298 L HN 0.358 nan 8.230 nan 0.000 0.406 299 T N 4.671 119.112 114.554 -0.188 0.000 2.771 299 T HA 0.664 5.066 4.350 0.086 0.000 0.291 299 T C -0.255 174.303 174.700 -0.235 0.000 0.954 299 T CA -0.220 61.739 62.100 -0.234 0.000 1.045 299 T CB 1.057 69.775 68.868 -0.249 0.000 0.917 299 T HN 0.629 nan 8.240 nan 0.000 0.484 300 V N 1.070 120.782 119.914 -0.337 0.000 3.141 300 V HA 0.798 4.970 4.120 0.086 0.000 0.312 300 V C -1.882 173.909 176.094 -0.506 0.000 1.157 300 V CA -1.318 60.838 62.300 -0.240 0.000 1.041 300 V CB 1.680 33.462 31.823 -0.069 0.000 1.071 300 V HN 0.790 nan 8.190 nan 0.000 0.441 301 Y N 0.632 120.886 120.300 -0.077 0.000 2.373 301 Y HA 0.774 5.379 4.550 0.090 0.000 0.336 301 Y C 0.060 175.863 175.900 -0.162 0.000 0.979 301 Y CA -0.580 57.457 58.100 -0.104 0.000 1.080 301 Y CB 2.153 40.562 38.460 -0.085 0.000 1.190 301 Y HN 0.817 nan 8.280 nan 0.000 0.446 302 R N 3.288 123.741 120.500 -0.079 0.000 2.480 302 R HA 0.532 4.923 4.340 0.086 0.000 0.306 302 R C -1.020 175.160 176.300 -0.198 0.000 0.958 302 R CA -0.936 55.050 56.100 -0.189 0.000 0.861 302 R CB 0.920 31.088 30.300 -0.220 0.000 1.171 302 R HN 0.613 nan 8.270 nan 0.000 0.445 303 R N 2.644 122.907 120.500 -0.395 0.000 2.210 303 R HA 0.225 4.617 4.340 0.086 0.000 0.338 303 R C -0.693 175.526 176.300 -0.136 0.000 1.062 303 R CA -0.303 55.617 56.100 -0.300 0.000 0.902 303 R CB 1.257 31.259 30.300 -0.497 0.000 1.050 303 R HN 0.512 nan 8.270 nan 0.000 0.461 304 S N 0.863 116.572 115.700 0.016 0.000 2.541 304 S HA 0.510 5.032 4.470 0.086 0.000 0.283 304 S C 0.582 175.285 174.600 0.171 0.000 1.196 304 S CA -0.639 57.644 58.200 0.138 0.000 1.062 304 S CB 1.865 65.268 63.200 0.338 0.000 1.009 304 S HN 0.700 nan 8.310 nan 0.000 0.502 305 G N 2.096 110.988 108.800 0.154 0.000 2.562 305 G HA2 0.388 4.400 3.960 0.086 0.000 0.275 305 G HA3 0.388 4.400 3.960 0.086 0.000 0.275 305 G C -1.615 173.323 174.900 0.063 0.000 1.196 305 G CA -1.444 43.718 45.100 0.104 0.000 0.908 305 G HN 0.437 nan 8.290 nan 0.000 0.524 306 P HA -0.144 nan 4.420 nan 0.000 0.216 306 P C 1.244 178.530 177.300 -0.023 0.000 1.150 306 P CA 1.181 64.095 63.100 -0.309 0.000 0.837 306 P CB 0.258 31.475 31.700 -0.805 0.000 0.786 307 Q N 0.501 120.282 119.800 -0.031 0.000 2.181 307 Q HA -0.159 4.232 4.340 0.086 0.000 0.205 307 Q C 2.059 178.038 176.000 -0.034 0.000 0.980 307 Q CA 1.412 57.209 55.803 -0.010 0.000 0.862 307 Q CB -0.885 27.846 28.738 -0.012 0.000 0.905 307 Q HN 0.468 nan 8.270 nan 0.000 0.429 308 E N -0.673 119.492 120.200 -0.059 0.000 2.268 308 E HA -0.108 4.294 4.350 0.086 0.000 0.195 308 E C 0.239 176.477 176.600 -0.604 0.000 0.995 308 E CA 0.643 56.837 56.400 -0.345 0.000 0.836 308 E CB 0.065 29.578 29.700 -0.311 0.000 0.763 308 E HN 0.376 nan 8.360 nan 0.000 0.491 309 F N -0.801 119.076 119.950 -0.122 0.000 2.698 309 F HA 0.325 4.912 4.527 0.099 0.000 0.304 309 F C 1.209 177.167 175.800 0.263 0.000 1.108 309 F CA 0.015 57.975 58.000 -0.066 0.000 1.263 309 F CB 1.394 40.355 39.000 -0.066 0.000 1.013 309 F HN -0.013 nan 8.300 nan 0.000 0.532 310 G N 0.964 109.908 108.800 0.239 0.000 2.136 310 G HA2 -0.269 3.743 3.960 0.086 0.000 0.242 310 G HA3 -0.269 3.743 3.960 0.086 0.000 0.242 310 G C -0.056 174.941 174.900 0.162 0.000 0.989 310 G CA 0.094 45.309 45.100 0.192 0.000 0.682 310 G HN 0.309 nan 8.290 nan 0.000 0.522 311 L N -0.270 121.040 121.223 0.146 0.000 2.299 311 L HA 0.904 5.296 4.340 0.086 0.000 0.268 311 L C 0.969 177.819 176.870 -0.034 0.000 1.012 311 L CA -0.474 54.409 54.840 0.071 0.000 0.816 311 L CB 1.948 44.061 42.059 0.090 0.000 1.355 311 L HN 0.357 nan 8.230 nan 0.000 0.457 312 T N -3.225 111.289 114.554 -0.067 0.000 2.907 312 T HA 0.410 4.811 4.350 0.086 0.000 0.290 312 T C 0.801 175.414 174.700 -0.145 0.000 1.066 312 T CA -0.798 61.248 62.100 -0.090 0.000 1.012 312 T CB 1.223 70.076 68.868 -0.024 0.000 1.184 312 T HN 0.447 nan 8.240 nan 0.000 0.522 313 L N 0.720 121.888 121.223 -0.091 0.000 2.127 313 L HA -0.057 4.335 4.340 0.086 0.000 0.211 313 L C 2.721 179.647 176.870 0.094 0.000 1.089 313 L CA 1.871 56.718 54.840 0.013 0.000 0.757 313 L CB -0.521 41.564 42.059 0.045 0.000 0.899 313 L HN 0.995 nan 8.230 nan 0.000 0.434 314 T N -4.659 109.922 114.554 0.045 0.000 3.065 314 T HA 0.078 4.480 4.350 0.086 0.000 0.252 314 T C 0.909 175.636 174.700 0.044 0.000 1.099 314 T CA -0.174 61.953 62.100 0.045 0.000 1.063 314 T CB -0.110 68.775 68.868 0.027 0.000 0.948 314 T HN 0.071 nan 8.240 nan 0.000 0.506 315 S N 4.121 119.850 115.700 0.048 0.000 2.544 315 S HA 0.129 4.651 4.470 0.086 0.000 0.290 315 S C -1.152 173.477 174.600 0.050 0.000 1.276 315 S CA -0.920 57.310 58.200 0.050 0.000 1.075 315 S CB 0.944 64.178 63.200 0.057 0.000 0.849 315 S HN 0.356 nan 8.310 nan 0.000 0.494 316 P HA -0.033 nan 4.420 nan 0.000 0.229 316 P C 0.402 177.688 177.300 -0.023 0.000 1.160 316 P CA 0.737 63.833 63.100 -0.005 0.000 0.777 316 P CB 0.172 31.872 31.700 0.001 0.000 0.814 317 E N -1.389 118.824 120.200 0.020 0.000 2.358 317 E HA -0.139 4.263 4.350 0.086 0.000 0.195 317 E C 1.464 178.019 176.600 -0.074 0.000 1.010 317 E CA 0.517 56.943 56.400 0.043 0.000 0.856 317 E CB -0.776 29.007 29.700 0.138 0.000 0.795 317 E HN 0.247 nan 8.360 nan 0.000 0.504 318 Y N 1.403 121.517 120.300 -0.310 0.000 2.529 318 Y HA 0.028 4.630 4.550 0.086 0.000 0.290 318 Y C 0.150 175.480 175.900 -0.950 0.000 1.177 318 Y CA 0.048 57.759 58.100 -0.650 0.000 1.305 318 Y CB 0.252 38.535 38.460 -0.296 0.000 1.047 318 Y HN -0.169 nan 8.280 nan 0.000 0.522 319 D N 0.314 120.329 120.400 -0.641 0.000 2.441 319 D HA 0.008 4.700 4.640 0.086 0.000 0.221 319 D C -0.101 175.921 176.300 -0.464 0.000 1.156 319 D CA -0.151 53.530 54.000 -0.531 0.000 0.896 319 D CB -0.228 40.425 40.800 -0.246 0.000 1.028 319 D HN 0.118 nan 8.370 nan 0.000 0.509 320 F N 1.785 121.594 119.950 -0.236 0.000 2.811 320 F HA 0.087 4.664 4.527 0.084 0.000 0.301 320 F C 1.857 177.562 175.800 -0.159 0.000 1.151 320 F CA -0.266 57.610 58.000 -0.207 0.000 1.412 320 F CB -0.317 38.504 39.000 -0.297 0.000 1.113 320 F HN 0.255 nan 8.300 nan 0.000 0.579 321 N N 0.789 119.471 118.700 -0.030 0.000 2.459 321 N HA -0.089 4.703 4.740 0.086 0.000 0.181 321 N C 0.192 175.695 175.510 -0.011 0.000 1.046 321 N CA 0.642 53.673 53.050 -0.031 0.000 0.904 321 N CB -0.068 38.386 38.487 -0.056 0.000 0.964 321 N HN 0.290 nan 8.380 nan 0.000 0.444 322 K N 0.699 121.098 120.400 -0.003 0.000 2.240 322 K HA 0.211 4.582 4.320 0.086 0.000 0.271 322 K C 0.528 177.153 176.600 0.041 0.000 1.018 322 K CA -0.508 55.785 56.287 0.011 0.000 0.874 322 K CB 1.834 34.334 32.500 0.001 0.000 1.098 322 K HN -0.189 nan 8.250 nan 0.000 0.458 323 L N 3.005 124.248 121.223 0.033 0.000 2.127 323 L HA -0.244 4.148 4.340 0.086 0.000 0.211 323 L C 2.447 179.351 176.870 0.056 0.000 1.089 323 L CA 1.650 56.514 54.840 0.040 0.000 0.757 323 L CB -0.503 41.572 42.059 0.026 0.000 0.899 323 L HN 0.707 nan 8.230 nan 0.000 0.434 324 E N -0.694 119.536 120.200 0.051 0.000 2.118 324 E HA -0.248 4.154 4.350 0.086 0.000 0.195 324 E C 1.513 178.170 176.600 0.095 0.000 0.992 324 E CA 1.514 57.949 56.400 0.059 0.000 0.804 324 E CB -0.700 29.025 29.700 0.042 0.000 0.741 324 E HN 0.510 nan 8.360 nan 0.000 0.458 325 N N 1.117 119.886 118.700 0.115 0.000 2.244 325 N HA -0.010 4.782 4.740 0.086 0.000 0.183 325 N C 2.138 177.833 175.510 0.308 0.000 1.016 325 N CA 0.853 54.018 53.050 0.192 0.000 0.866 325 N CB -0.243 38.325 38.487 0.135 0.000 0.980 325 N HN 0.281 nan 8.380 nan 0.000 0.430 326 I N 0.978 121.687 120.570 0.231 0.000 2.202 326 I HA -0.229 3.993 4.170 0.086 0.000 0.242 326 I C 1.452 177.667 176.117 0.163 0.000 1.091 326 I CA 1.165 62.555 61.300 0.150 0.000 1.368 326 I CB -0.232 37.789 38.000 0.034 0.000 1.058 326 I HN -0.042 nan 8.210 nan 0.000 0.410 327 D N 1.177 121.649 120.400 0.120 0.000 2.123 327 D HA -0.172 4.520 4.640 0.086 0.000 0.196 327 D C 2.222 178.589 176.300 0.113 0.000 0.992 327 D CA 1.631 55.688 54.000 0.094 0.000 0.833 327 D CB -0.207 40.628 40.800 0.058 0.000 0.954 327 D HN 0.355 nan 8.370 nan 0.000 0.455 328 A N -0.157 122.748 122.820 0.142 0.000 1.898 328 A HA -0.126 4.246 4.320 0.086 0.000 0.216 328 A C 2.113 179.805 177.584 0.180 0.000 1.181 328 A CA 0.855 52.971 52.037 0.132 0.000 0.620 328 A CB -0.965 18.116 19.000 0.135 0.000 0.819 328 A HN 0.258 nan 8.150 nan 0.000 0.442 329 F N 0.696 120.737 119.950 0.152 0.000 2.102 329 F HA -0.138 4.453 4.527 0.108 0.000 0.298 329 F C 2.262 178.180 175.800 0.197 0.000 1.105 329 F CA 2.082 60.221 58.000 0.233 0.000 1.239 329 F CB -0.041 39.098 39.000 0.231 0.000 0.991 329 F HN 0.087 nan 8.300 nan 0.000 0.474 330 K N -0.688 119.899 120.400 0.313 0.000 2.057 330 K HA -0.179 4.193 4.320 0.086 0.000 0.207 330 K C 2.415 179.066 176.600 0.085 0.000 1.049 330 K CA 1.437 57.842 56.287 0.196 0.000 0.931 330 K CB -0.559 32.028 32.500 0.144 0.000 0.714 330 K HN 0.209 nan 8.250 nan 0.000 0.440 331 S N 1.054 116.778 115.700 0.040 0.000 2.383 331 S HA -0.143 4.378 4.470 0.086 0.000 0.227 331 S C 1.930 176.471 174.600 -0.100 0.000 1.026 331 S CA 1.322 59.510 58.200 -0.020 0.000 0.981 331 S CB 0.030 63.218 63.200 -0.020 0.000 0.818 331 S HN 0.231 nan 8.310 nan 0.000 0.472 332 K N -1.360 118.926 120.400 -0.191 0.000 2.116 332 K HA -0.042 4.330 4.320 0.086 0.000 0.203 332 K C 1.470 177.717 176.600 -0.588 0.000 1.052 332 K CA 1.187 57.194 56.287 -0.466 0.000 0.952 332 K CB -0.101 32.002 32.500 -0.663 0.000 0.729 332 K HN 0.523 nan 8.250 nan 0.000 0.446 333 W N 1.142 122.337 121.300 -0.174 0.000 2.777 333 W HA 0.199 4.840 4.660 -0.030 0.000 0.260 333 W C 0.010 176.513 176.519 -0.026 0.000 1.194 333 W CA -0.657 56.607 57.345 -0.135 0.000 1.447 333 W CB 0.488 29.779 29.460 -0.281 0.000 1.009 333 W HN -0.126 nan 8.180 nan 0.000 0.613 334 E N 0.651 120.970 120.200 0.198 0.000 2.480 334 E HA 0.227 4.629 4.350 0.086 0.000 0.258 334 E C 1.071 177.747 176.600 0.127 0.000 0.984 334 E CA 1.144 57.645 56.400 0.168 0.000 0.930 334 E CB 0.407 30.196 29.700 0.148 0.000 0.936 334 E HN 0.345 nan 8.360 nan 0.000 0.466 335 G N 2.890 111.768 108.800 0.131 0.000 2.241 335 G HA2 -0.244 3.767 3.960 0.086 0.000 0.244 335 G HA3 -0.244 3.767 3.960 0.086 0.000 0.244 335 G C 0.298 175.249 174.900 0.085 0.000 0.998 335 G CA -0.170 44.987 45.100 0.096 0.000 0.621 335 G HN 0.446 nan 8.290 nan 0.000 0.519 336 Q N 0.330 120.201 119.800 0.117 0.000 2.212 336 Q HA 0.718 5.110 4.340 0.086 0.000 0.238 336 Q C 0.357 176.464 176.000 0.177 0.000 0.955 336 Q CA 0.191 56.065 55.803 0.119 0.000 0.906 336 Q CB 1.459 30.250 28.738 0.088 0.000 1.215 336 Q HN 0.884 nan 8.270 nan 0.000 0.478 337 A N 1.481 124.392 122.820 0.152 0.000 2.289 337 A HA 0.462 4.834 4.320 0.086 0.000 0.298 337 A C -0.756 176.976 177.584 0.246 0.000 1.208 337 A CA -0.480 51.654 52.037 0.161 0.000 0.845 337 A CB 0.162 19.211 19.000 0.080 0.000 1.125 337 A HN 0.511 nan 8.150 nan 0.000 0.517 338 L N 3.696 125.070 121.223 0.252 0.000 2.272 338 L HA 0.582 4.974 4.340 0.086 0.000 0.289 338 L C 0.280 177.271 176.870 0.202 0.000 1.032 338 L CA 0.237 55.181 54.840 0.173 0.000 0.810 338 L CB 1.320 43.367 42.059 -0.020 0.000 1.205 338 L HN 0.628 nan 8.230 nan 0.000 0.422 339 S N 3.596 119.339 115.700 0.072 0.000 2.475 339 S HA 0.585 5.107 4.470 0.086 0.000 0.298 339 S C -0.875 173.712 174.600 -0.021 0.000 1.119 339 S CA -0.546 57.698 58.200 0.073 0.000 1.085 339 S CB 0.838 64.046 63.200 0.014 0.000 1.028 339 S HN 0.495 nan 8.310 nan 0.000 0.489 340 Y N 2.587 122.906 120.300 0.031 0.000 2.334 340 Y HA 0.384 4.984 4.550 0.082 0.000 0.336 340 Y C -1.945 173.941 175.900 -0.025 0.000 0.960 340 Y CA -2.042 56.067 58.100 0.016 0.000 1.164 340 Y CB 2.187 40.705 38.460 0.098 0.000 1.155 340 Y HN 0.530 nan 8.280 nan 0.000 0.478 341 P HA -0.101 nan 4.420 nan 0.000 0.222 341 P C -0.328 177.005 177.300 0.055 0.000 1.153 341 P CA 1.019 64.134 63.100 0.026 0.000 0.798 341 P CB 0.238 31.937 31.700 -0.002 0.000 0.796 342 N N -0.108 118.665 118.700 0.123 0.000 2.458 342 N HA 0.071 4.863 4.740 0.086 0.000 0.271 342 N C -0.309 175.265 175.510 0.107 0.000 1.210 342 N CA -0.564 52.574 53.050 0.147 0.000 0.978 342 N CB 0.265 38.901 38.487 0.248 0.000 1.206 342 N HN -0.139 nan 8.380 nan 0.000 0.536 343 F N -0.352 119.753 119.950 0.257 0.000 2.506 343 F HA 0.227 4.812 4.527 0.096 0.000 0.351 343 F C 0.498 176.370 175.800 0.121 0.000 1.136 343 F CA -0.309 57.795 58.000 0.174 0.000 1.298 343 F CB 0.261 39.323 39.000 0.102 0.000 1.145 343 F HN 0.261 nan 8.300 nan 0.000 0.593 344 I N 1.795 122.480 120.570 0.192 0.000 2.354 344 I HA 0.163 4.385 4.170 0.086 0.000 0.286 344 I C -0.041 176.063 176.117 -0.022 0.000 1.007 344 I CA -0.204 61.078 61.300 -0.029 0.000 1.167 344 I CB 1.385 39.234 38.000 -0.252 0.000 1.320 344 I HN 0.428 nan 8.210 nan 0.000 0.458 345 S N 4.818 120.498 115.700 -0.034 0.000 2.474 345 S HA 0.613 5.134 4.470 0.086 0.000 0.276 345 S C 0.169 174.708 174.600 -0.102 0.000 1.227 345 S CA -0.298 57.866 58.200 -0.061 0.000 1.050 345 S CB -0.039 63.106 63.200 -0.091 0.000 0.939 345 S HN 0.762 nan 8.310 nan 0.000 0.490 346 T N 1.540 116.047 114.554 -0.080 0.000 2.888 346 T HA 0.713 5.115 4.350 0.086 0.000 0.288 346 T C -0.290 174.412 174.700 0.003 0.000 1.063 346 T CA -0.825 61.232 62.100 -0.072 0.000 1.010 346 T CB 1.581 70.401 68.868 -0.080 0.000 1.214 346 T HN 0.495 nan 8.240 nan 0.000 0.533 347 S N -0.569 115.165 115.700 0.057 0.000 2.568 347 S HA 0.493 5.015 4.470 0.086 0.000 0.302 347 S C 0.919 175.644 174.600 0.209 0.000 1.082 347 S CA -0.958 57.336 58.200 0.156 0.000 1.009 347 S CB 0.518 63.826 63.200 0.180 0.000 1.069 347 S HN 0.786 nan 8.310 nan 0.000 0.500 348 I N 1.582 122.305 120.570 0.256 0.000 3.291 348 I HA 0.401 4.622 4.170 0.086 0.000 0.279 348 I C 0.951 177.181 176.117 0.188 0.000 1.294 348 I CA -0.061 61.379 61.300 0.233 0.000 1.428 348 I CB -0.869 37.239 38.000 0.181 0.000 1.070 348 I HN 0.444 nan 8.210 nan 0.000 0.478 349 G N 0.269 109.123 108.800 0.091 0.000 2.420 349 G HA2 0.477 4.488 3.960 0.086 0.000 0.331 349 G HA3 0.477 4.488 3.960 0.086 0.000 0.331 349 G C 0.469 175.193 174.900 -0.293 0.000 1.168 349 G CA 0.061 45.092 45.100 -0.114 0.000 0.936 349 G HN 0.192 nan 8.290 nan 0.000 0.479 350 S N -0.111 115.145 115.700 -0.740 0.000 2.524 350 S HA 0.050 4.572 4.470 0.086 0.000 0.216 350 S C 1.243 175.506 174.600 -0.562 0.000 0.987 350 S CA 0.464 57.991 58.200 -1.121 0.000 0.909 350 S CB -0.579 61.527 63.200 -1.823 0.000 0.781 350 S HN 1.235 nan 8.310 nan 0.000 0.521 351 V N 1.149 120.838 119.914 -0.375 0.000 3.032 351 V HA 0.268 4.440 4.120 0.086 0.000 0.307 351 V C 0.493 176.490 176.094 -0.160 0.000 1.097 351 V CA -0.865 61.286 62.300 -0.249 0.000 1.191 351 V CB -0.266 31.466 31.823 -0.153 0.000 0.964 351 V HN 0.322 nan 8.190 nan 0.000 0.494 352 N N 3.165 121.695 118.700 -0.283 0.000 2.482 352 N HA 0.343 5.135 4.740 0.086 0.000 0.260 352 N C -0.525 174.801 175.510 -0.307 0.000 1.236 352 N CA -0.153 52.674 53.050 -0.373 0.000 0.938 352 N CB 0.549 38.520 38.487 -0.860 0.000 1.128 352 N HN 0.758 nan 8.380 nan 0.000 0.448 353 M N 0.855 120.440 119.600 -0.025 0.000 2.550 353 M HA 0.201 4.733 4.480 0.086 0.000 0.292 353 M C 1.166 177.427 176.300 -0.065 0.000 1.221 353 M CA -0.628 54.667 55.300 -0.009 0.000 0.873 353 M CB 1.178 33.660 32.600 -0.197 0.000 1.727 353 M HN 0.442 nan 8.290 nan 0.000 0.459 354 S N 1.370 117.148 115.700 0.130 0.000 2.400 354 S HA -0.090 4.432 4.470 0.086 0.000 0.232 354 S C 1.657 176.206 174.600 -0.085 0.000 1.025 354 S CA 1.888 60.155 58.200 0.113 0.000 0.993 354 S CB 0.031 63.279 63.200 0.081 0.000 0.808 354 S HN 0.772 nan 8.310 nan 0.000 0.478 355 A N 0.649 123.266 122.820 -0.338 0.000 1.978 355 A HA -0.005 4.367 4.320 0.086 0.000 0.220 355 A C 1.119 178.562 177.584 -0.234 0.000 1.170 355 A CA 1.314 53.143 52.037 -0.347 0.000 0.636 355 A CB -0.544 18.182 19.000 -0.456 0.000 0.810 355 A HN 0.679 nan 8.150 nan 0.000 0.448 356 F N -3.075 116.931 119.950 0.093 0.000 2.881 356 F HA 0.712 5.294 4.527 0.091 0.000 0.343 356 F C 1.446 177.293 175.800 0.078 0.000 1.233 356 F CA -0.874 57.172 58.000 0.078 0.000 1.262 356 F CB -0.869 38.167 39.000 0.060 0.000 0.980 356 F HN 0.086 nan 8.300 nan 0.000 0.506 357 A N 1.082 124.017 122.820 0.191 0.000 1.917 357 A HA -0.156 4.216 4.320 0.086 0.000 0.219 357 A C 2.189 179.882 177.584 0.182 0.000 1.182 357 A CA 1.584 53.752 52.037 0.218 0.000 0.633 357 A CB -0.235 18.916 19.000 0.253 0.000 0.819 357 A HN 0.283 nan 8.150 nan 0.000 0.448 358 K N -0.419 120.080 120.400 0.165 0.000 2.367 358 K HA 0.117 4.488 4.320 0.086 0.000 0.194 358 K C 0.263 176.942 176.600 0.132 0.000 1.027 358 K CA -0.096 56.268 56.287 0.128 0.000 1.075 358 K CB 0.155 32.724 32.500 0.115 0.000 0.845 358 K HN 0.446 nan 8.250 nan 0.000 0.529 359 R N 1.512 122.118 120.500 0.177 0.000 2.522 359 R HA 0.029 4.421 4.340 0.086 0.000 0.284 359 R C 0.869 177.238 176.300 0.115 0.000 1.032 359 R CA 0.481 56.697 56.100 0.193 0.000 1.049 359 R CB 0.361 30.776 30.300 0.190 0.000 0.956 359 R HN 0.025 nan 8.270 nan 0.000 0.422 360 K N 2.076 122.564 120.400 0.147 0.000 2.358 360 K HA 0.216 4.588 4.320 0.086 0.000 0.197 360 K C 0.111 176.686 176.600 -0.041 0.000 1.025 360 K CA 0.406 56.695 56.287 0.003 0.000 1.104 360 K CB 0.517 32.938 32.500 -0.132 0.000 0.855 360 K HN 0.445 nan 8.250 nan 0.000 0.531 361 I N 1.582 122.152 120.570 0.001 0.000 2.410 361 I HA 0.174 4.396 4.170 0.086 0.000 0.286 361 I C -0.791 175.277 176.117 -0.082 0.000 1.009 361 I CA -1.033 60.181 61.300 -0.143 0.000 1.111 361 I CB 2.129 39.989 38.000 -0.233 0.000 1.262 361 I HN -0.316 nan 8.210 nan 0.000 0.443 362 V N 6.940 126.788 119.914 -0.111 0.000 2.350 362 V HA 0.260 4.432 4.120 0.086 0.000 0.276 362 V C -0.143 175.923 176.094 -0.047 0.000 1.028 362 V CA -0.605 61.663 62.300 -0.052 0.000 0.860 362 V CB 1.497 33.304 31.823 -0.028 0.000 0.990 362 V HN 0.405 nan 8.190 nan 0.000 0.453 363 L N 6.500 127.705 121.223 -0.030 0.000 2.261 363 L HA 0.453 4.845 4.340 0.086 0.000 0.289 363 L C 0.314 177.110 176.870 -0.124 0.000 1.059 363 L CA 0.140 54.942 54.840 -0.063 0.000 0.816 363 L CB 0.576 42.584 42.059 -0.085 0.000 1.191 363 L HN 0.645 nan 8.230 nan 0.000 0.431 364 R N 6.102 126.521 120.500 -0.134 0.000 2.233 364 R HA 0.500 4.892 4.340 0.086 0.000 0.334 364 R C -1.173 174.964 176.300 -0.273 0.000 1.037 364 R CA -0.404 55.529 56.100 -0.278 0.000 0.920 364 R CB 0.235 30.454 30.300 -0.134 0.000 1.137 364 R HN 0.696 nan 8.270 nan 0.000 0.492 365 I N 3.239 123.610 120.570 -0.333 0.000 2.336 365 I HA 0.196 4.418 4.170 0.086 0.000 0.292 365 I C 0.075 176.094 176.117 -0.164 0.000 0.991 365 I CA -0.531 60.654 61.300 -0.192 0.000 1.227 365 I CB 2.218 40.111 38.000 -0.178 0.000 1.366 365 I HN 0.457 nan 8.210 nan 0.000 0.466 366 T N 7.301 121.806 114.554 -0.083 0.000 2.728 366 T HA 0.478 4.880 4.350 0.086 0.000 0.296 366 T C 0.082 174.772 174.700 -0.017 0.000 0.940 366 T CA -0.196 61.862 62.100 -0.070 0.000 1.013 366 T CB 0.204 69.035 68.868 -0.062 0.000 0.912 366 T HN 0.261 nan 8.240 nan 0.000 0.484 367 I N 6.623 127.179 120.570 -0.022 0.000 2.297 367 I HA 0.265 4.487 4.170 0.086 0.000 0.291 367 I C -2.143 173.973 176.117 -0.001 0.000 1.033 367 I CA -2.527 58.777 61.300 0.006 0.000 1.253 367 I CB 1.108 39.121 38.000 0.022 0.000 1.396 367 I HN 0.290 nan 8.210 nan 0.000 0.476 368 P HA 0.007 nan 4.420 nan 0.000 0.268 368 P C -0.463 176.848 177.300 0.018 0.000 1.205 368 P CA -0.457 62.642 63.100 -0.002 0.000 0.771 368 P CB 0.511 32.203 31.700 -0.013 0.000 0.858 369 K N 2.127 122.542 120.400 0.024 0.000 2.524 369 K HA 0.142 4.514 4.320 0.086 0.000 0.279 369 K C 1.154 177.780 176.600 0.043 0.000 0.993 369 K CA 1.185 57.500 56.287 0.047 0.000 1.030 369 K CB -0.716 31.808 32.500 0.040 0.000 0.891 369 K HN 0.773 nan 8.250 nan 0.000 0.488 370 G N 2.044 110.881 108.800 0.062 0.000 2.175 370 G HA2 -0.248 3.763 3.960 0.086 0.000 0.244 370 G HA3 -0.248 3.763 3.960 0.086 0.000 0.244 370 G C -0.096 174.835 174.900 0.051 0.000 0.982 370 G CA 0.230 45.363 45.100 0.054 0.000 0.641 370 G HN 0.640 nan 8.290 nan 0.000 0.527 371 S N 2.337 118.066 115.700 0.048 0.000 2.572 371 S HA 0.478 5.000 4.470 0.086 0.000 0.279 371 S C -1.872 172.762 174.600 0.057 0.000 1.341 371 S CA -0.544 57.677 58.200 0.034 0.000 1.043 371 S CB 1.161 64.374 63.200 0.020 0.000 0.887 371 S HN 0.277 nan 8.310 nan 0.000 0.516 372 P HA 0.403 nan 4.420 nan 0.000 0.267 372 P C 0.108 177.441 177.300 0.056 0.000 1.200 372 P CA 0.314 63.456 63.100 0.070 0.000 0.772 372 P CB 0.340 32.080 31.700 0.067 0.000 0.855 373 G N 0.012 108.837 108.800 0.042 0.000 2.347 373 G HA2 0.547 4.559 3.960 0.086 0.000 0.303 373 G HA3 0.547 4.559 3.960 0.086 0.000 0.303 373 G C -2.136 172.617 174.900 -0.244 0.000 1.481 373 G CA 0.084 45.152 45.100 -0.053 0.000 0.914 373 G HN 0.552 nan 8.290 nan 0.000 0.638 374 A N -0.523 121.983 122.820 -0.522 0.000 2.589 374 A HA 0.681 5.053 4.320 0.086 0.000 0.296 374 A C -1.608 175.386 177.584 -0.982 0.000 1.062 374 A CA -0.622 50.685 52.037 -1.216 0.000 0.686 374 A CB 1.500 19.485 19.000 -1.691 0.000 1.282 374 A HN 1.898 nan 8.150 nan 0.000 0.404 375 Y N 3.568 123.028 120.300 -1.401 0.000 2.616 375 Y HA 0.344 4.945 4.550 0.085 0.000 0.350 375 Y C 0.903 176.550 175.900 -0.422 0.000 1.119 375 Y CA -0.417 57.316 58.100 -0.611 0.000 1.467 375 Y CB 0.005 38.270 38.460 -0.325 0.000 1.287 375 Y HN 0.595 nan 8.280 nan 0.000 0.504 376 L N 2.194 123.109 121.223 -0.514 0.000 2.127 376 L HA -0.219 4.173 4.340 0.086 0.000 0.211 376 L C 1.958 178.695 176.870 -0.222 0.000 1.089 376 L CA 1.332 56.005 54.840 -0.278 0.000 0.757 376 L CB -0.427 41.535 42.059 -0.163 0.000 0.899 376 L HN 0.508 nan 8.230 nan 0.000 0.434 377 S N -0.005 115.364 115.700 -0.552 0.000 2.595 377 S HA -0.016 4.506 4.470 0.086 0.000 0.235 377 S C 2.019 176.576 174.600 -0.071 0.000 0.974 377 S CA 0.723 58.688 58.200 -0.391 0.000 0.942 377 S CB -0.069 62.765 63.200 -0.610 0.000 0.766 377 S HN 0.476 nan 8.310 nan 0.000 0.536 378 A N 1.135 124.010 122.820 0.092 0.000 2.014 378 A HA 0.176 4.548 4.320 0.086 0.000 0.218 378 A C 0.870 178.558 177.584 0.174 0.000 1.163 378 A CA 0.448 52.642 52.037 0.261 0.000 0.652 378 A CB -0.301 18.921 19.000 0.369 0.000 0.808 378 A HN 0.482 nan 8.150 nan 0.000 0.449 379 I N 1.723 122.384 120.570 0.152 0.000 2.379 379 I HA 0.159 4.381 4.170 0.086 0.000 0.290 379 I C -2.305 173.843 176.117 0.052 0.000 1.063 379 I CA -1.929 59.446 61.300 0.124 0.000 1.351 379 I CB 0.943 39.043 38.000 0.166 0.000 1.410 379 I HN 0.042 nan 8.210 nan 0.000 0.505 380 P HA 0.106 nan 4.420 nan 0.000 0.264 380 P C 0.681 177.909 177.300 -0.120 0.000 1.193 380 P CA 0.390 63.468 63.100 -0.037 0.000 0.763 380 P CB 0.824 32.507 31.700 -0.029 0.000 0.810 381 G N 1.097 109.759 108.800 -0.230 0.000 4.018 381 G HA2 -0.030 3.982 3.960 0.086 0.000 0.195 381 G HA3 -0.030 3.982 3.960 0.086 0.000 0.195 381 G C -0.720 173.651 174.900 -0.883 0.000 1.019 381 G CA -0.183 44.566 45.100 -0.585 0.000 0.871 381 G HN 0.466 nan 8.290 nan 0.000 0.339 386 Y N -1.009 119.297 120.300 0.010 0.000 3.305 386 Y HA -0.193 4.409 4.550 0.085 0.000 0.212 386 Y C 0.476 176.349 175.900 -0.045 0.000 1.248 386 Y CA 1.284 59.429 58.100 0.074 0.000 1.359 386 Y CB -1.506 37.057 38.460 0.172 0.000 1.407 386 Y HN 0.864 nan 8.280 nan 0.000 0.572 387 E N 0.472 120.523 120.200 -0.248 0.000 2.227 387 E HA 0.562 4.964 4.350 0.086 0.000 0.282 387 E C -0.859 175.589 176.600 -0.254 0.000 1.015 387 E CA -0.611 55.680 56.400 -0.181 0.000 0.823 387 E CB 0.992 30.593 29.700 -0.166 0.000 1.081 387 E HN 0.132 nan 8.360 nan 0.000 0.396 388 V N 6.072 125.947 119.914 -0.066 0.000 2.384 388 V HA 0.265 4.437 4.120 0.086 0.000 0.287 388 V C -0.372 175.667 176.094 -0.092 0.000 1.020 388 V CA -0.787 61.473 62.300 -0.066 0.000 0.850 388 V CB 1.324 33.184 31.823 0.061 0.000 0.987 388 V HN 0.637 nan 8.190 nan 0.000 0.436 389 L N 6.620 127.755 121.223 -0.148 0.000 2.289 389 L HA 0.622 5.014 4.340 0.086 0.000 0.285 389 L C -0.554 176.292 176.870 -0.040 0.000 1.049 389 L CA 0.302 55.085 54.840 -0.094 0.000 0.804 389 L CB 1.109 43.073 42.059 -0.158 0.000 1.195 389 L HN 0.511 nan 8.230 nan 0.000 0.428 390 L N 3.498 124.746 121.223 0.042 0.000 2.330 390 L HA 0.497 4.888 4.340 0.086 0.000 0.271 390 L C -0.055 176.930 176.870 0.191 0.000 1.013 390 L CA -1.020 53.873 54.840 0.089 0.000 0.816 390 L CB 1.606 43.723 42.059 0.098 0.000 1.287 390 L HN 0.597 nan 8.230 nan 0.000 0.435 391 N N 0.916 119.708 118.700 0.154 0.000 2.492 391 N HA -0.013 4.779 4.740 0.086 0.000 0.260 391 N C -0.302 175.186 175.510 -0.037 0.000 1.215 391 N CA -0.153 53.010 53.050 0.188 0.000 0.923 391 N CB 0.431 38.974 38.487 0.094 0.000 1.092 391 N HN 0.474 nan 8.380 nan 0.000 0.448 392 H N 1.792 120.516 119.070 -0.577 0.000 2.972 392 H HA 0.171 4.782 4.556 0.092 0.000 0.343 392 H C 1.094 176.250 175.328 -0.286 0.000 1.054 392 H CA 0.669 56.322 56.048 -0.658 0.000 1.412 392 H CB -0.087 28.942 29.762 -1.222 0.000 1.385 392 H HN 0.802 nan 8.280 nan 0.000 0.600 393 G N 2.644 111.276 108.800 -0.280 0.000 2.179 393 G HA2 -0.311 3.701 3.960 0.086 0.000 0.260 393 G HA3 -0.311 3.701 3.960 0.086 0.000 0.260 393 G C 0.201 174.981 174.900 -0.200 0.000 0.977 393 G CA 0.297 45.242 45.100 -0.258 0.000 0.641 393 G HN 0.822 nan 8.290 nan 0.000 0.533 394 S N 0.145 115.737 115.700 -0.179 0.000 2.568 394 S HA 0.420 4.942 4.470 0.086 0.000 0.282 394 S C 0.395 174.772 174.600 -0.371 0.000 1.338 394 S CA 0.409 58.419 58.200 -0.318 0.000 1.045 394 S CB 1.394 64.364 63.200 -0.382 0.000 0.873 394 S HN 0.541 nan 8.310 nan 0.000 0.516 395 K N 1.963 122.031 120.400 -0.553 0.000 2.345 395 K HA 0.478 4.850 4.320 0.086 0.000 0.255 395 K C -1.816 174.437 176.600 -0.578 0.000 0.934 395 K CA -0.459 55.607 56.287 -0.368 0.000 0.801 395 K CB 0.685 33.071 32.500 -0.191 0.000 1.137 395 K HN 0.472 nan 8.250 nan 0.000 0.424 396 F N 3.079 123.044 119.950 0.024 0.000 2.477 396 F HA 0.338 4.900 4.527 0.059 0.000 0.335 396 F C 0.183 175.999 175.800 0.027 0.000 1.130 396 F CA -0.875 57.132 58.000 0.012 0.000 0.948 396 F CB 1.646 40.655 39.000 0.015 0.000 1.154 396 F HN 0.277 nan 8.300 nan 0.000 0.439 397 K N 4.665 125.152 120.400 0.146 0.000 2.312 397 K HA 0.445 4.816 4.320 0.086 0.000 0.287 397 K C -0.593 176.072 176.600 0.109 0.000 1.062 397 K CA -0.263 56.085 56.287 0.100 0.000 0.934 397 K CB 0.476 32.993 32.500 0.028 0.000 1.027 397 K HN 0.678 nan 8.250 nan 0.000 0.478 398 I N 5.580 126.233 120.570 0.138 0.000 2.322 398 I HA -0.013 4.209 4.170 0.086 0.000 0.292 398 I C 1.002 177.175 176.117 0.094 0.000 1.060 398 I CA -0.458 60.923 61.300 0.135 0.000 1.309 398 I CB 0.831 38.957 38.000 0.209 0.000 1.415 398 I HN 0.717 nan 8.210 nan 0.000 0.492 399 N N 4.887 123.610 118.700 0.039 0.000 2.251 399 N HA -0.023 4.769 4.740 0.086 0.000 0.181 399 N C 0.430 176.060 175.510 0.199 0.000 1.019 399 N CA 0.910 53.952 53.050 -0.014 0.000 0.862 399 N CB 0.177 38.510 38.487 -0.256 0.000 0.992 399 N HN 0.466 nan 8.380 nan 0.000 0.429 400 K N 0.049 120.560 120.400 0.185 0.000 2.572 400 K HA 0.427 4.799 4.320 0.086 0.000 0.263 400 K C -2.131 174.540 176.600 0.118 0.000 0.932 400 K CA -0.324 56.088 56.287 0.207 0.000 0.838 400 K CB 1.190 33.860 32.500 0.284 0.000 1.366 400 K HN -0.134 nan 8.250 nan 0.000 0.425 401 I N 2.749 123.376 120.570 0.096 0.000 2.436 401 I HA 0.416 4.637 4.170 0.086 0.000 0.289 401 I C -0.698 175.411 176.117 -0.012 0.000 1.010 401 I CA -0.742 60.581 61.300 0.038 0.000 1.098 401 I CB 1.968 40.023 38.000 0.091 0.000 1.266 401 I HN 0.636 nan 8.210 nan 0.000 0.434 402 D N 3.218 123.578 120.400 -0.067 0.000 2.450 402 D HA 0.664 5.356 4.640 0.086 0.000 0.238 402 D C -1.041 175.188 176.300 -0.119 0.000 1.020 402 D CA -0.152 53.801 54.000 -0.077 0.000 1.010 402 D CB 2.338 43.094 40.800 -0.073 0.000 1.342 402 D HN 0.508 nan 8.370 nan 0.000 0.530 403 S N -0.046 115.604 115.700 -0.083 0.000 2.570 403 S HA 0.819 5.341 4.470 0.086 0.000 0.286 403 S C -1.136 173.481 174.600 0.029 0.000 1.099 403 S CA -0.776 57.366 58.200 -0.097 0.000 0.913 403 S CB 1.618 64.726 63.200 -0.153 0.000 1.085 403 S HN 0.516 nan 8.310 nan 0.000 0.480 404 Y N -1.047 119.144 120.300 -0.182 0.000 2.609 404 Y HA 0.726 5.326 4.550 0.084 0.000 0.336 404 Y C -1.343 174.515 175.900 -0.069 0.000 1.129 404 Y CA -1.328 56.703 58.100 -0.115 0.000 1.040 404 Y CB 1.038 39.402 38.460 -0.159 0.000 1.310 404 Y HN 0.492 nan 8.280 nan 0.000 0.460 405 K N 2.126 122.533 120.400 0.010 0.000 2.201 405 K HA 0.192 4.564 4.320 0.086 0.000 0.278 405 K C -1.436 175.238 176.600 0.122 0.000 1.027 405 K CA -0.378 55.891 56.287 -0.031 0.000 0.909 405 K CB 1.381 33.915 32.500 0.056 0.000 1.062 405 K HN 0.812 nan 8.250 nan 0.000 0.465 406 D N 2.258 122.654 120.400 -0.008 0.000 2.477 406 D HA 0.311 5.003 4.640 0.086 0.000 0.239 406 D C 0.761 177.157 176.300 0.160 0.000 1.102 406 D CA 0.302 54.440 54.000 0.230 0.000 0.901 406 D CB 0.403 41.230 40.800 0.045 0.000 1.026 406 D HN 0.761 nan 8.370 nan 0.000 0.515 407 G N 3.172 112.078 108.800 0.178 0.000 2.561 407 G HA2 -0.373 3.639 3.960 0.086 0.000 0.289 407 G HA3 -0.373 3.639 3.960 0.086 0.000 0.289 407 G C 1.098 176.030 174.900 0.052 0.000 1.169 407 G CA 0.860 46.017 45.100 0.096 0.000 0.980 407 G HN 0.685 nan 8.290 nan 0.000 0.550 408 T N -0.893 113.677 114.554 0.027 0.000 3.081 408 T HA 0.457 4.859 4.350 0.086 0.000 0.250 408 T C 1.163 175.847 174.700 -0.026 0.000 1.100 408 T CA 0.875 62.977 62.100 0.002 0.000 1.038 408 T CB 0.079 68.947 68.868 -0.000 0.000 0.962 408 T HN 0.629 nan 8.240 nan 0.000 0.516 409 I N 3.315 123.862 120.570 -0.039 0.000 2.352 409 I HA 0.245 4.467 4.170 0.086 0.000 0.290 409 I C 0.212 176.238 176.117 -0.151 0.000 1.036 409 I CA -0.424 60.823 61.300 -0.089 0.000 1.336 409 I CB 0.428 38.374 38.000 -0.090 0.000 1.407 409 I HN 0.082 nan 8.210 nan 0.000 0.497 410 T N 7.707 122.170 114.554 -0.152 0.000 2.814 410 T HA 0.246 4.648 4.350 0.086 0.000 0.297 410 T C 0.400 174.928 174.700 -0.286 0.000 0.956 410 T CA -0.253 61.717 62.100 -0.216 0.000 1.123 410 T CB 0.731 69.530 68.868 -0.115 0.000 0.902 410 T HN 0.429 nan 8.240 nan 0.000 0.528 411 K N 2.333 122.392 120.400 -0.568 0.000 2.295 411 K HA 0.677 5.049 4.320 0.086 0.000 0.239 411 K C -0.732 175.524 176.600 -0.572 0.000 0.991 411 K CA -0.883 55.058 56.287 -0.576 0.000 0.845 411 K CB 1.757 33.826 32.500 -0.718 0.000 1.197 411 K HN 0.386 nan 8.250 nan 0.000 0.441 412 L N 2.326 123.250 121.223 -0.499 0.000 2.334 412 L HA 0.561 4.952 4.340 0.086 0.000 0.273 412 L C -0.567 176.126 176.870 -0.296 0.000 1.013 412 L CA -0.970 53.581 54.840 -0.482 0.000 0.816 412 L CB 1.407 42.960 42.059 -0.843 0.000 1.278 412 L HN 0.434 nan 8.230 nan 0.000 0.431 413 I N 2.730 123.155 120.570 -0.243 0.000 2.355 413 I HA 0.285 4.507 4.170 0.086 0.000 0.288 413 I C -0.515 175.512 176.117 -0.149 0.000 0.999 413 I CA -0.653 60.507 61.300 -0.234 0.000 1.163 413 I CB 1.877 39.660 38.000 -0.362 0.000 1.316 413 I HN 0.188 nan 8.210 nan 0.000 0.454 414 V N 4.948 124.797 119.914 -0.107 0.000 2.333 414 V HA 0.150 4.322 4.120 0.086 0.000 0.274 414 V C -0.055 176.028 176.094 -0.019 0.000 1.028 414 V CA -0.466 61.814 62.300 -0.033 0.000 0.851 414 V CB 1.261 33.089 31.823 0.007 0.000 1.000 414 V HN 0.632 nan 8.190 nan 0.000 0.456 415 D N 4.924 125.327 120.400 0.005 0.000 2.393 415 D HA 0.516 5.207 4.640 0.086 0.000 0.232 415 D C -0.032 176.273 176.300 0.007 0.000 1.192 415 D CA 0.129 54.129 54.000 -0.001 0.000 0.882 415 D CB 1.247 42.066 40.800 0.033 0.000 1.038 415 D HN 0.671 nan 8.370 nan 0.000 0.499 416 A N 3.074 125.886 122.820 -0.013 0.000 2.413 416 A HA 0.715 5.087 4.320 0.086 0.000 0.307 416 A C -0.348 177.262 177.584 0.042 0.000 1.087 416 A CA -0.723 51.334 52.037 0.034 0.000 0.750 416 A CB 1.648 20.681 19.000 0.055 0.000 1.296 416 A HN 0.418 nan 8.150 nan 0.000 0.423 417 T N 2.031 116.630 114.554 0.075 0.000 2.792 417 T HA 0.427 4.829 4.350 0.086 0.000 0.280 417 T C -0.365 174.396 174.700 0.103 0.000 0.990 417 T CA -0.310 61.823 62.100 0.056 0.000 0.960 417 T CB 0.960 69.817 68.868 -0.019 0.000 0.939 417 T HN 0.607 nan 8.240 nan 0.000 0.439 418 L N 6.014 127.294 121.223 0.095 0.000 2.477 418 L HA 0.422 4.814 4.340 0.086 0.000 0.272 418 L C -0.309 176.484 176.870 -0.129 0.000 1.157 418 L CA 0.111 54.892 54.840 -0.099 0.000 0.889 418 L CB -0.411 41.600 42.059 -0.079 0.000 1.158 418 L HN 0.601 nan 8.230 nan 0.000 0.473 419 I N 4.506 124.961 120.570 -0.192 0.000 2.530 419 I HA 0.670 4.892 4.170 0.086 0.000 0.297 419 I C -2.152 173.881 176.117 -0.140 0.000 1.011 419 I CA -1.871 59.353 61.300 -0.127 0.000 1.107 419 I CB 1.345 39.291 38.000 -0.088 0.000 1.285 419 I HN 0.472 nan 8.210 nan 0.000 0.436 420 P HA 0.000 nan 4.420 nan 0.000 0.216 420 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 420 P CB 0.000 31.665 31.700 -0.059 0.000 0.726