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 2z95_1_B DATA FIRST_RESID 3 DATA SEQUENCE GKRALITGIR GQDGAYLAKL LLEKGYEVYG ADXXXXXXAS WRLKELGIEN DATA SEQUENCE DVKIIHMDLL EFSNIIRTIE KVQPDEVYNL AAQSFVGVSF EQPILTAEVD DATA SEQUENCE AIGVLRILEA LRTVKPDTKF YQASTSEMFG KVQEIPQTEK TPFYPRSPYA DATA SEQUENCE VAKLFGHWIT VNYREAYNMF ACSGILFNHE SPLRGIEFVT RKITYSLARI DATA SEQUENCE KYGLQDKLVL GNLNAKRDWG YAPEYVEAMW LMMQQPEPDD YVIATGETHT DATA SEQUENCE VREFVEKAAK IAGFDIEWVG EGINEKGIDR NTGKVIVEVS EEFFRPAEVD DATA SEQUENCE ILVGNPEKAM KKLGWKPRTT FDELVEIMME ADLKRVRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 3 G C 0.000 174.818 174.900 -0.137 0.000 0.946 3 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 4 K N 1.011 121.218 120.400 -0.322 0.000 2.286 4 K HA 0.311 4.627 4.320 -0.006 0.000 0.256 4 K C 0.248 176.779 176.600 -0.115 0.000 0.999 4 K CA -0.152 55.942 56.287 -0.321 0.000 0.908 4 K CB 1.296 33.424 32.500 -0.622 0.000 0.981 4 K HN 0.425 nan 8.250 nan 0.000 0.500 5 R N 0.297 120.838 120.500 0.068 0.000 2.387 5 R HA 0.417 4.753 4.340 -0.006 0.000 0.314 5 R C -1.349 175.165 176.300 0.356 0.000 0.958 5 R CA -0.298 55.952 56.100 0.250 0.000 0.846 5 R CB 1.514 31.951 30.300 0.230 0.000 1.147 5 R HN 0.726 nan 8.270 nan 0.000 0.447 6 A N 3.987 127.078 122.820 0.452 0.000 2.365 6 A HA 0.566 4.882 4.320 -0.006 0.000 0.318 6 A C -1.746 176.055 177.584 0.362 0.000 1.091 6 A CA -0.673 51.616 52.037 0.419 0.000 0.763 6 A CB 1.545 20.796 19.000 0.418 0.000 1.248 6 A HN 0.534 nan 8.150 nan 0.000 0.442 7 L N 2.773 124.180 121.223 0.306 0.000 2.325 7 L HA 0.706 5.043 4.340 -0.006 0.000 0.281 7 L C -1.191 175.823 176.870 0.240 0.000 1.004 7 L CA -0.295 54.694 54.840 0.248 0.000 0.823 7 L CB 0.908 43.065 42.059 0.163 0.000 1.236 7 L HN 0.566 nan 8.230 nan 0.000 0.415 8 I N 4.506 125.184 120.570 0.180 0.000 2.382 8 I HA 0.336 4.502 4.170 -0.006 0.000 0.286 8 I C 0.169 176.343 176.117 0.095 0.000 1.002 8 I CA -0.560 60.825 61.300 0.142 0.000 1.135 8 I CB 1.904 39.937 38.000 0.055 0.000 1.288 8 I HN 0.675 nan 8.210 nan 0.000 0.448 9 T N 1.408 116.023 114.554 0.101 0.000 2.909 9 T HA 0.527 4.873 4.350 -0.006 0.000 0.289 9 T C 0.969 175.698 174.700 0.048 0.000 1.005 9 T CA 0.110 62.249 62.100 0.064 0.000 1.084 9 T CB 1.581 70.492 68.868 0.070 0.000 0.975 9 T HN 1.055 nan 8.240 nan 0.000 0.509 10 G N 1.700 110.514 108.800 0.023 0.000 2.225 10 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.264 10 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.264 10 G C 0.436 175.328 174.900 -0.013 0.000 1.060 10 G CA 0.199 45.306 45.100 0.010 0.000 0.833 10 G HN 0.986 nan 8.290 nan 0.000 0.498 11 I N -0.179 120.379 120.570 -0.020 0.000 2.361 11 I HA -0.009 4.157 4.170 -0.006 0.000 0.251 11 I C 2.368 178.427 176.117 -0.096 0.000 1.133 11 I CA 1.729 62.998 61.300 -0.052 0.000 1.413 11 I CB -0.100 37.877 38.000 -0.038 0.000 1.073 11 I HN 0.377 nan 8.210 nan 0.000 0.424 12 R N 0.426 120.876 120.500 -0.082 0.000 2.313 12 R HA 0.167 4.503 4.340 -0.006 0.000 0.199 12 R C 1.032 177.237 176.300 -0.159 0.000 0.958 12 R CA 0.403 56.427 56.100 -0.126 0.000 1.047 12 R CB -0.340 29.920 30.300 -0.067 0.000 0.955 12 R HN 0.442 nan 8.270 nan 0.000 0.481 13 G N 0.104 108.834 108.800 -0.117 0.000 2.528 13 G HA2 -0.043 3.914 3.960 -0.006 0.000 0.289 13 G HA3 -0.043 3.914 3.960 -0.006 0.000 0.289 13 G C 0.390 175.183 174.900 -0.177 0.000 1.192 13 G CA -0.508 44.527 45.100 -0.108 0.000 0.921 13 G HN 0.119 nan 8.290 nan 0.000 0.512 14 Q N -0.561 119.146 119.800 -0.155 0.000 2.029 14 Q HA -0.228 4.109 4.340 -0.006 0.000 0.209 14 Q C 1.581 177.535 176.000 -0.077 0.000 0.999 14 Q CA 2.505 58.211 55.803 -0.161 0.000 0.857 14 Q CB -0.204 28.487 28.738 -0.079 0.000 0.926 14 Q HN 0.583 nan 8.270 nan 0.000 0.415 15 D N -0.374 120.029 120.400 0.005 0.000 2.097 15 D HA -0.109 4.527 4.640 -0.006 0.000 0.195 15 D C 1.838 178.119 176.300 -0.030 0.000 0.989 15 D CA 1.476 55.514 54.000 0.063 0.000 0.827 15 D CB -0.839 40.027 40.800 0.110 0.000 0.966 15 D HN 0.539 nan 8.370 nan 0.000 0.456 16 G N 0.847 109.604 108.800 -0.070 0.000 2.469 16 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.219 16 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.219 16 G C 1.716 176.519 174.900 -0.163 0.000 1.150 16 G CA 1.574 46.611 45.100 -0.105 0.000 0.763 16 G HN 0.420 nan 8.290 nan 0.000 0.561 17 A N 0.030 122.709 122.820 -0.235 0.000 1.877 17 A HA 0.005 4.322 4.320 -0.006 0.000 0.216 17 A C 2.272 179.674 177.584 -0.304 0.000 1.186 17 A CA 1.661 53.497 52.037 -0.335 0.000 0.620 17 A CB -0.649 18.037 19.000 -0.524 0.000 0.822 17 A HN 0.379 nan 8.150 nan 0.000 0.443 18 Y N -0.977 119.213 120.300 -0.183 0.000 2.293 18 Y HA -0.073 4.473 4.550 -0.007 0.000 0.291 18 Y C 2.183 177.951 175.900 -0.219 0.000 1.137 18 Y CA 0.984 58.972 58.100 -0.187 0.000 1.202 18 Y CB -0.532 37.820 38.460 -0.180 0.000 0.990 18 Y HN 0.327 nan 8.280 nan 0.000 0.537 19 L N 0.072 121.238 121.223 -0.095 0.000 2.056 19 L HA -0.081 4.255 4.340 -0.006 0.000 0.207 19 L C 2.332 179.029 176.870 -0.290 0.000 1.078 19 L CA 1.971 56.659 54.840 -0.253 0.000 0.749 19 L CB -1.101 40.744 42.059 -0.356 0.000 0.901 19 L HN 0.102 nan 8.230 nan 0.000 0.433 20 A N -0.518 122.166 122.820 -0.227 0.000 1.933 20 A HA -0.261 4.056 4.320 -0.006 0.000 0.218 20 A C 2.450 179.921 177.584 -0.189 0.000 1.175 20 A CA 1.932 53.844 52.037 -0.207 0.000 0.628 20 A CB -0.608 18.293 19.000 -0.166 0.000 0.814 20 A HN 0.533 nan 8.150 nan 0.000 0.444 21 K N -0.696 119.610 120.400 -0.157 0.000 2.057 21 K HA -0.103 4.213 4.320 -0.006 0.000 0.206 21 K C 1.902 178.410 176.600 -0.154 0.000 1.050 21 K CA 1.440 57.654 56.287 -0.122 0.000 0.935 21 K CB -0.282 32.181 32.500 -0.062 0.000 0.715 21 K HN 0.323 nan 8.250 nan 0.000 0.439 22 L N 1.486 122.589 121.223 -0.201 0.000 2.027 22 L HA -0.106 4.230 4.340 -0.006 0.000 0.206 22 L C 1.958 178.590 176.870 -0.397 0.000 1.074 22 L CA 1.496 56.161 54.840 -0.292 0.000 0.745 22 L CB -0.281 41.579 42.059 -0.333 0.000 0.898 22 L HN 0.225 nan 8.230 nan 0.000 0.433 23 L N -1.298 119.655 121.223 -0.449 0.000 2.141 23 L HA -0.208 4.129 4.340 -0.006 0.000 0.209 23 L C 2.501 179.243 176.870 -0.212 0.000 1.094 23 L CA 1.074 55.578 54.840 -0.560 0.000 0.763 23 L CB -0.572 41.067 42.059 -0.699 0.000 0.908 23 L HN 0.343 nan 8.230 nan 0.000 0.437 24 L N -0.359 120.770 121.223 -0.156 0.000 2.072 24 L HA -0.173 4.163 4.340 -0.006 0.000 0.205 24 L C 2.422 179.259 176.870 -0.056 0.000 1.079 24 L CA 1.170 55.969 54.840 -0.069 0.000 0.752 24 L CB -0.368 41.641 42.059 -0.084 0.000 0.906 24 L HN 0.270 nan 8.230 nan 0.000 0.436 25 E N 0.225 120.366 120.200 -0.099 0.000 2.204 25 E HA -0.196 4.150 4.350 -0.006 0.000 0.195 25 E C 1.436 177.993 176.600 -0.072 0.000 0.990 25 E CA 0.853 57.201 56.400 -0.087 0.000 0.821 25 E CB 0.070 29.703 29.700 -0.113 0.000 0.750 25 E HN 0.417 nan 8.360 nan 0.000 0.477 26 K N -0.483 119.875 120.400 -0.070 0.000 2.437 26 K HA 0.129 4.446 4.320 -0.006 0.000 0.198 26 K C 0.759 177.423 176.600 0.107 0.000 1.024 26 K CA 0.423 56.709 56.287 -0.001 0.000 1.148 26 K CB 0.899 33.370 32.500 -0.048 0.000 0.860 26 K HN 0.207 nan 8.250 nan 0.000 0.515 27 G N 0.932 109.781 108.800 0.081 0.000 2.157 27 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.248 27 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.248 27 G C -0.109 174.836 174.900 0.075 0.000 0.979 27 G CA -0.191 44.941 45.100 0.053 0.000 0.650 27 G HN 0.315 nan 8.290 nan 0.000 0.529 28 Y N 0.814 121.094 120.300 -0.033 0.000 2.330 28 Y HA 0.430 4.977 4.550 -0.006 0.000 0.341 28 Y C 1.195 177.075 175.900 -0.033 0.000 1.278 28 Y CA -0.007 58.089 58.100 -0.008 0.000 1.453 28 Y CB 0.561 39.021 38.460 0.000 0.000 1.342 28 Y HN 0.142 nan 8.280 nan 0.000 0.590 29 E N 1.374 121.672 120.200 0.162 0.000 2.109 29 E HA 0.311 4.657 4.350 -0.006 0.000 0.278 29 E C -1.360 175.239 176.600 -0.003 0.000 0.954 29 E CA -0.518 55.888 56.400 0.010 0.000 0.779 29 E CB 1.531 31.255 29.700 0.039 0.000 1.093 29 E HN 0.241 nan 8.360 nan 0.000 0.401 30 V N 4.670 124.495 119.914 -0.148 0.000 2.370 30 V HA 0.230 4.347 4.120 -0.006 0.000 0.279 30 V C -0.882 175.046 176.094 -0.278 0.000 1.029 30 V CA -0.614 61.617 62.300 -0.114 0.000 0.870 30 V CB 0.193 31.959 31.823 -0.094 0.000 0.984 30 V HN 0.555 nan 8.190 nan 0.000 0.451 31 Y N 2.360 122.688 120.300 0.047 0.000 2.335 31 Y HA 0.698 5.245 4.550 -0.005 0.000 0.338 31 Y C 0.745 176.661 175.900 0.027 0.000 0.977 31 Y CA -0.522 57.600 58.100 0.036 0.000 1.114 31 Y CB 2.169 40.658 38.460 0.049 0.000 1.182 31 Y HN 0.685 nan 8.280 nan 0.000 0.463 32 G N 1.654 110.536 108.800 0.137 0.000 2.487 32 G HA2 0.617 4.573 3.960 -0.006 0.000 0.314 32 G HA3 0.617 4.573 3.960 -0.006 0.000 0.314 32 G C -1.025 173.917 174.900 0.070 0.000 1.267 32 G CA -0.784 44.360 45.100 0.075 0.000 0.937 32 G HN 0.818 nan 8.290 nan 0.000 0.481 33 A N 1.717 124.569 122.820 0.053 0.000 2.331 33 A HA 0.786 5.102 4.320 -0.006 0.000 0.283 33 A C 0.392 177.970 177.584 -0.011 0.000 1.142 33 A CA 0.430 52.476 52.037 0.015 0.000 0.812 33 A CB 0.282 19.282 19.000 0.000 0.000 1.074 33 A HN 1.121 nan 8.150 nan 0.000 0.497 42 S N 1.066 116.779 115.700 0.022 0.000 2.647 42 S HA 0.518 4.985 4.470 -0.006 0.000 0.300 42 S C 0.696 175.282 174.600 -0.024 0.000 1.129 42 S CA -0.116 58.080 58.200 -0.008 0.000 1.029 42 S CB 0.830 63.963 63.200 -0.112 0.000 1.007 42 S HN 1.885 nan 8.310 nan 0.000 0.484 43 W N 3.978 125.256 121.300 -0.036 0.000 2.392 43 W HA -0.091 4.564 4.660 -0.009 0.000 0.279 43 W C 1.041 177.523 176.519 -0.061 0.000 1.225 43 W CA 0.624 57.944 57.345 -0.042 0.000 1.233 43 W CB -0.886 28.551 29.460 -0.038 0.000 1.122 43 W HN 0.681 nan 8.180 nan 0.000 0.561 44 R N 0.787 120.718 120.500 -0.949 0.000 2.062 44 R HA -0.033 4.303 4.340 -0.006 0.000 0.229 44 R C 2.630 178.651 176.300 -0.465 0.000 1.128 44 R CA 1.691 57.234 56.100 -0.928 0.000 0.960 44 R CB -0.797 28.864 30.300 -1.066 0.000 0.855 44 R HN 0.204 nan 8.270 nan 0.000 0.432 45 L N 1.115 122.131 121.223 -0.346 0.000 2.042 45 L HA -0.211 4.125 4.340 -0.006 0.000 0.210 45 L C 2.334 179.113 176.870 -0.151 0.000 1.076 45 L CA 1.506 56.210 54.840 -0.225 0.000 0.749 45 L CB -0.406 41.553 42.059 -0.165 0.000 0.893 45 L HN 0.178 nan 8.230 nan 0.000 0.432 46 K N -0.152 120.184 120.400 -0.107 0.000 2.148 46 K HA -0.205 4.111 4.320 -0.006 0.000 0.204 46 K C 1.930 178.511 176.600 -0.032 0.000 1.050 46 K CA 1.140 57.402 56.287 -0.043 0.000 0.942 46 K CB -0.076 32.429 32.500 0.009 0.000 0.724 46 K HN 0.340 nan 8.250 nan 0.000 0.446 47 E N 0.928 121.099 120.200 -0.048 0.000 2.285 47 E HA -0.057 4.289 4.350 -0.006 0.000 0.194 47 E C 1.518 178.087 176.600 -0.051 0.000 0.997 47 E CA 0.319 56.711 56.400 -0.014 0.000 0.845 47 E CB 0.224 29.939 29.700 0.026 0.000 0.782 47 E HN 0.216 nan 8.360 nan 0.000 0.491 48 L N -0.952 120.205 121.223 -0.110 0.000 2.585 48 L HA 0.243 4.580 4.340 -0.006 0.000 0.226 48 L C 1.313 178.144 176.870 -0.065 0.000 1.113 48 L CA 0.404 55.186 54.840 -0.097 0.000 0.876 48 L CB 0.369 42.328 42.059 -0.167 0.000 1.072 48 L HN 0.326 nan 8.230 nan 0.000 0.468 49 G N 1.753 110.518 108.800 -0.059 0.000 2.143 49 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.248 49 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.248 49 G C 0.684 175.551 174.900 -0.054 0.000 0.991 49 G CA 0.559 45.633 45.100 -0.043 0.000 0.689 49 G HN 0.577 nan 8.290 nan 0.000 0.522 50 I N -2.173 118.352 120.570 -0.075 0.000 3.927 50 I HA 0.339 4.506 4.170 -0.006 0.000 0.332 50 I C 1.939 178.009 176.117 -0.079 0.000 1.485 50 I CA 0.430 61.682 61.300 -0.080 0.000 1.131 50 I CB 0.144 38.084 38.000 -0.099 0.000 1.092 50 I HN 0.108 nan 8.210 nan 0.000 0.410 51 E N 1.949 122.107 120.200 -0.069 0.000 2.118 51 E HA -0.250 4.096 4.350 -0.006 0.000 0.195 51 E C 0.792 177.363 176.600 -0.048 0.000 0.992 51 E CA 1.556 57.921 56.400 -0.059 0.000 0.804 51 E CB -0.779 28.896 29.700 -0.042 0.000 0.741 51 E HN 0.563 nan 8.360 nan 0.000 0.458 52 N N 1.036 119.710 118.700 -0.043 0.000 2.412 52 N HA -0.021 4.715 4.740 -0.006 0.000 0.184 52 N C 0.106 175.586 175.510 -0.049 0.000 1.101 52 N CA 0.927 53.954 53.050 -0.038 0.000 0.881 52 N CB 0.208 38.678 38.487 -0.028 0.000 0.969 52 N HN 0.300 nan 8.380 nan 0.000 0.459 53 D N -0.703 119.660 120.400 -0.062 0.000 2.379 53 D HA 0.083 4.719 4.640 -0.006 0.000 0.208 53 D C -0.079 176.159 176.300 -0.103 0.000 1.065 53 D CA 0.160 54.114 54.000 -0.076 0.000 0.848 53 D CB 0.935 41.693 40.800 -0.070 0.000 0.949 53 D HN -0.116 nan 8.370 nan 0.000 0.509 54 V N 1.279 121.133 119.914 -0.100 0.000 2.370 54 V HA 0.473 4.589 4.120 -0.006 0.000 0.279 54 V C 0.465 176.494 176.094 -0.108 0.000 1.029 54 V CA -0.975 61.255 62.300 -0.117 0.000 0.870 54 V CB 0.802 32.567 31.823 -0.096 0.000 0.984 54 V HN 0.118 nan 8.190 nan 0.000 0.451 55 K N 6.009 126.304 120.400 -0.175 0.000 2.315 55 K HA 0.435 4.751 4.320 -0.006 0.000 0.291 55 K C -0.326 176.291 176.600 0.029 0.000 1.074 55 K CA -0.273 55.949 56.287 -0.108 0.000 0.936 55 K CB -0.011 32.323 32.500 -0.276 0.000 1.049 55 K HN 0.562 nan 8.250 nan 0.000 0.471 56 I N 4.020 124.616 120.570 0.043 0.000 2.416 56 I HA 0.404 4.571 4.170 -0.006 0.000 0.288 56 I C 0.646 176.828 176.117 0.107 0.000 1.051 56 I CA -0.827 60.513 61.300 0.067 0.000 1.375 56 I CB 0.287 38.310 38.000 0.038 0.000 1.407 56 I HN 0.795 nan 8.210 nan 0.000 0.516 57 I N 3.447 124.089 120.570 0.120 0.000 3.174 57 I HA 0.489 4.656 4.170 -0.006 0.000 0.313 57 I C -0.570 175.616 176.117 0.114 0.000 1.155 57 I CA -0.890 60.484 61.300 0.124 0.000 0.977 57 I CB 2.612 40.687 38.000 0.126 0.000 1.248 57 I HN 0.454 nan 8.210 nan 0.000 0.453 58 H N 4.838 123.925 119.070 0.029 0.000 2.487 58 H HA 0.645 5.197 4.556 -0.006 0.000 0.333 58 H C -1.738 173.595 175.328 0.009 0.000 1.114 58 H CA -0.492 55.568 56.048 0.019 0.000 1.310 58 H CB 1.848 31.619 29.762 0.014 0.000 1.462 58 H HN 0.794 nan 8.280 nan 0.000 0.516 59 M N 4.446 123.673 119.600 -0.621 0.000 2.346 59 M HA 0.120 4.597 4.480 -0.006 0.000 0.287 59 M C -2.291 173.742 176.300 -0.445 0.000 1.100 59 M CA -0.567 54.521 55.300 -0.353 0.000 0.950 59 M CB 2.062 34.590 32.600 -0.121 0.000 1.815 59 M HN 0.593 nan 8.290 nan 0.000 0.497 60 D N 4.007 124.256 120.400 -0.252 0.000 2.492 60 D HA 0.326 4.962 4.640 -0.006 0.000 0.248 60 D C 0.140 176.420 176.300 -0.033 0.000 1.101 60 D CA -0.377 53.547 54.000 -0.126 0.000 0.840 60 D CB 2.010 42.795 40.800 -0.025 0.000 1.209 60 D HN 0.569 nan 8.370 nan 0.000 0.524 61 L N 3.454 124.667 121.223 -0.017 0.000 2.456 61 L HA 0.030 4.366 4.340 -0.006 0.000 0.224 61 L C 2.098 178.989 176.870 0.034 0.000 1.148 61 L CA 0.872 55.721 54.840 0.015 0.000 0.825 61 L CB -0.233 41.839 42.059 0.023 0.000 0.937 61 L HN 0.516 nan 8.230 nan 0.000 0.450 62 L N -1.649 119.593 121.223 0.033 0.000 2.492 62 L HA 0.057 4.393 4.340 -0.006 0.000 0.223 62 L C 0.941 177.847 176.870 0.060 0.000 1.132 62 L CA 0.290 55.154 54.840 0.040 0.000 0.850 62 L CB -0.004 42.076 42.059 0.036 0.000 0.966 62 L HN 0.155 nan 8.230 nan 0.000 0.454 63 E N -0.909 119.334 120.200 0.073 0.000 2.293 63 E HA 0.085 4.431 4.350 -0.006 0.000 0.270 63 E C -0.362 176.315 176.600 0.128 0.000 0.879 63 E CA -0.519 55.941 56.400 0.100 0.000 0.756 63 E CB 2.368 32.119 29.700 0.085 0.000 1.208 63 E HN -0.044 nan 8.360 nan 0.000 0.428 64 F N 3.262 123.217 119.950 0.007 0.000 2.149 64 F HA -0.141 4.382 4.527 -0.006 0.000 0.294 64 F C 2.305 178.108 175.800 0.004 0.000 1.095 64 F CA 1.952 59.952 58.000 0.000 0.000 1.276 64 F CB -0.039 38.958 39.000 -0.006 0.000 1.023 64 F HN 0.533 nan 8.300 nan 0.000 0.480 65 S N 0.808 116.520 115.700 0.021 0.000 2.383 65 S HA -0.298 4.169 4.470 -0.006 0.000 0.229 65 S C 1.749 176.263 174.600 -0.144 0.000 1.030 65 S CA 1.568 59.717 58.200 -0.086 0.000 1.002 65 S CB -1.545 61.680 63.200 0.042 0.000 0.829 65 S HN 0.709 nan 8.310 nan 0.000 0.467 66 N N 1.701 120.360 118.700 -0.070 0.000 2.309 66 N HA -0.022 4.715 4.740 -0.006 0.000 0.182 66 N C 1.661 177.120 175.510 -0.085 0.000 1.018 66 N CA 1.456 54.489 53.050 -0.027 0.000 0.876 66 N CB -0.655 37.885 38.487 0.087 0.000 0.972 66 N HN 0.557 nan 8.380 nan 0.000 0.434 67 I N -0.032 120.426 120.570 -0.187 0.000 2.286 67 I HA -0.163 4.004 4.170 -0.006 0.000 0.245 67 I C 2.092 178.046 176.117 -0.272 0.000 1.104 67 I CA 0.519 61.687 61.300 -0.220 0.000 1.397 67 I CB -0.240 37.597 38.000 -0.272 0.000 1.072 67 I HN 0.198 nan 8.210 nan 0.000 0.417 68 I N 0.988 121.305 120.570 -0.420 0.000 2.127 68 I HA -0.277 3.889 4.170 -0.006 0.000 0.241 68 I C 2.703 178.716 176.117 -0.173 0.000 1.075 68 I CA 1.721 62.821 61.300 -0.334 0.000 1.334 68 I CB -0.897 36.889 38.000 -0.356 0.000 1.040 68 I HN 0.282 nan 8.210 nan 0.000 0.405 69 R N -0.006 120.412 120.500 -0.136 0.000 2.120 69 R HA -0.092 4.244 4.340 -0.006 0.000 0.234 69 R C 2.118 178.372 176.300 -0.077 0.000 1.123 69 R CA 1.268 57.318 56.100 -0.083 0.000 0.975 69 R CB -1.449 28.816 30.300 -0.058 0.000 0.866 69 R HN 0.378 nan 8.270 nan 0.000 0.446 70 T N 1.910 116.415 114.554 -0.081 0.000 2.821 70 T HA -0.009 4.338 4.350 -0.006 0.000 0.267 70 T C 1.891 176.534 174.700 -0.096 0.000 1.046 70 T CA 0.756 62.812 62.100 -0.074 0.000 1.139 70 T CB -0.005 68.831 68.868 -0.054 0.000 0.871 70 T HN 0.007 nan 8.240 nan 0.000 0.454 71 I N 1.433 121.945 120.570 -0.097 0.000 2.252 71 I HA -0.053 4.113 4.170 -0.006 0.000 0.245 71 I C 2.363 178.432 176.117 -0.080 0.000 1.102 71 I CA 1.360 62.609 61.300 -0.085 0.000 1.385 71 I CB -1.090 36.860 38.000 -0.083 0.000 1.064 71 I HN 0.368 nan 8.210 nan 0.000 0.414 72 E N 0.445 120.598 120.200 -0.077 0.000 2.265 72 E HA -0.233 4.113 4.350 -0.006 0.000 0.196 72 E C 2.106 178.667 176.600 -0.064 0.000 0.996 72 E CA 0.921 57.284 56.400 -0.061 0.000 0.832 72 E CB 0.072 29.740 29.700 -0.053 0.000 0.756 72 E HN 0.384 nan 8.360 nan 0.000 0.491 73 K N 0.168 120.519 120.400 -0.081 0.000 2.202 73 K HA -0.006 4.311 4.320 -0.006 0.000 0.201 73 K C 1.779 178.295 176.600 -0.140 0.000 1.051 73 K CA 0.414 56.647 56.287 -0.090 0.000 0.977 73 K CB 0.534 32.986 32.500 -0.081 0.000 0.792 73 K HN -0.060 nan 8.250 nan 0.000 0.469 74 V N 1.089 120.884 119.914 -0.198 0.000 2.878 74 V HA -0.045 4.072 4.120 -0.006 0.000 0.250 74 V C 0.226 176.209 176.094 -0.186 0.000 1.075 74 V CA 0.525 62.626 62.300 -0.333 0.000 1.096 74 V CB -0.401 31.148 31.823 -0.457 0.000 0.724 74 V HN 0.419 nan 8.190 nan 0.000 0.467 75 Q N 0.024 119.760 119.800 -0.106 0.000 2.423 75 Q HA -0.169 4.167 4.340 -0.006 0.000 0.332 75 Q C -2.136 173.851 176.000 -0.022 0.000 1.355 75 Q CA 0.174 55.947 55.803 -0.050 0.000 0.947 75 Q CB -1.331 27.386 28.738 -0.035 0.000 1.189 75 Q HN 0.516 nan 8.270 nan 0.000 0.418 76 P HA -0.039 nan 4.420 nan 0.000 0.272 76 P C -0.179 177.158 177.300 0.061 0.000 1.223 76 P CA 0.020 63.152 63.100 0.053 0.000 0.784 76 P CB 0.829 32.571 31.700 0.070 0.000 0.923 77 D N 0.741 121.195 120.400 0.089 0.000 2.277 77 D HA 0.033 4.669 4.640 -0.006 0.000 0.209 77 D C 0.144 176.480 176.300 0.059 0.000 0.970 77 D CA 1.132 55.166 54.000 0.056 0.000 0.874 77 D CB 0.703 41.527 40.800 0.041 0.000 0.982 77 D HN 0.539 nan 8.370 nan 0.000 0.504 78 E N 0.370 120.645 120.200 0.125 0.000 2.256 78 E HA 0.459 4.805 4.350 -0.006 0.000 0.268 78 E C -1.273 175.364 176.600 0.061 0.000 0.877 78 E CA -0.501 55.937 56.400 0.062 0.000 0.757 78 E CB 3.431 33.242 29.700 0.185 0.000 1.183 78 E HN -0.253 nan 8.360 nan 0.000 0.418 79 V N 3.493 123.364 119.914 -0.072 0.000 2.487 79 V HA 0.317 4.433 4.120 -0.006 0.000 0.298 79 V C -1.402 174.562 176.094 -0.216 0.000 1.028 79 V CA -0.714 61.600 62.300 0.024 0.000 0.860 79 V CB 0.892 32.838 31.823 0.204 0.000 0.991 79 V HN 0.619 nan 8.190 nan 0.000 0.427 80 Y N 3.040 123.373 120.300 0.054 0.000 2.478 80 Y HA 0.372 4.919 4.550 -0.005 0.000 0.329 80 Y C 0.592 176.516 175.900 0.040 0.000 0.967 80 Y CA -0.628 57.498 58.100 0.042 0.000 1.255 80 Y CB 0.994 39.464 38.460 0.016 0.000 1.103 80 Y HN 0.637 nan 8.280 nan 0.000 0.497 81 N N 4.237 122.963 118.700 0.043 0.000 2.739 81 N HA 0.148 4.885 4.740 -0.006 0.000 0.266 81 N C 0.023 175.594 175.510 0.102 0.000 1.168 81 N CA 0.240 53.331 53.050 0.068 0.000 1.055 81 N CB 0.157 38.672 38.487 0.046 0.000 1.393 81 N HN 0.723 nan 8.380 nan 0.000 0.514 82 L N 0.553 121.857 121.223 0.135 0.000 2.607 82 L HA 0.389 4.725 4.340 -0.006 0.000 0.228 82 L C 0.837 177.750 176.870 0.073 0.000 1.123 82 L CA -0.367 54.547 54.840 0.123 0.000 0.890 82 L CB -0.154 41.974 42.059 0.114 0.000 1.103 82 L HN 0.371 nan 8.230 nan 0.000 0.468 83 A N 0.992 123.849 122.820 0.063 0.000 2.354 83 A HA 0.743 5.060 4.320 -0.006 0.000 0.269 83 A C 0.151 177.760 177.584 0.043 0.000 1.109 83 A CA 0.387 52.450 52.037 0.042 0.000 0.800 83 A CB 0.522 19.544 19.000 0.037 0.000 1.045 83 A HN 0.289 nan 8.150 nan 0.000 0.489 84 A N 1.163 124.002 122.820 0.031 0.000 2.550 84 A HA 0.517 4.834 4.320 -0.006 0.000 0.295 84 A C -0.983 176.611 177.584 0.018 0.000 1.001 84 A CA -0.525 51.538 52.037 0.043 0.000 0.660 84 A CB 0.632 19.676 19.000 0.074 0.000 1.308 84 A HN 0.787 nan 8.150 nan 0.000 0.426 85 Q N 1.637 121.468 119.800 0.051 0.000 2.681 85 Q HA 0.288 4.625 4.340 -0.006 0.000 0.222 85 Q C 0.418 176.412 176.000 -0.009 0.000 1.258 85 Q CA 0.452 56.276 55.803 0.035 0.000 1.014 85 Q CB -0.090 28.701 28.738 0.088 0.000 1.384 85 Q HN 0.967 nan 8.270 nan 0.000 0.570 86 S N 2.401 117.933 115.700 -0.282 0.000 2.667 86 S HA 0.283 4.750 4.470 -0.006 0.000 0.251 86 S C -0.264 173.723 174.600 -1.021 0.000 1.075 86 S CA -0.495 57.356 58.200 -0.581 0.000 1.130 86 S CB -0.468 62.507 63.200 -0.376 0.000 0.795 86 S HN 0.265 nan 8.310 nan 0.000 0.462 87 F N 0.756 120.481 119.950 -0.375 0.000 2.347 87 F HA 0.427 4.950 4.527 -0.007 0.000 0.366 87 F C 1.212 176.855 175.800 -0.261 0.000 1.107 87 F CA -1.671 56.160 58.000 -0.281 0.000 1.058 87 F CB 1.118 40.048 39.000 -0.116 0.000 1.236 87 F HN -0.078 nan 8.300 nan 0.000 0.456 88 V N 3.063 122.906 119.914 -0.119 0.000 2.282 88 V HA -0.297 3.819 4.120 -0.006 0.000 0.249 88 V C 2.351 178.565 176.094 0.199 0.000 1.057 88 V CA 2.545 64.858 62.300 0.021 0.000 1.032 88 V CB -1.121 30.767 31.823 0.108 0.000 0.645 88 V HN 0.960 nan 8.190 nan 0.000 0.447 89 G N -0.206 108.731 108.800 0.229 0.000 2.459 89 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.217 89 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.217 89 G C 1.651 176.693 174.900 0.237 0.000 1.183 89 G CA 1.240 46.500 45.100 0.267 0.000 0.776 89 G HN 0.396 nan 8.290 nan 0.000 0.552 90 V N 2.008 122.016 119.914 0.156 0.000 2.490 90 V HA -0.201 3.915 4.120 -0.006 0.000 0.250 90 V C 3.214 179.387 176.094 0.132 0.000 1.061 90 V CA 2.248 64.624 62.300 0.128 0.000 1.064 90 V CB -0.497 31.406 31.823 0.133 0.000 0.670 90 V HN 0.630 nan 8.190 nan 0.000 0.461 91 S N -0.373 115.394 115.700 0.110 0.000 2.423 91 S HA -0.140 4.326 4.470 -0.006 0.000 0.231 91 S C 1.820 176.402 174.600 -0.030 0.000 1.014 91 S CA 1.165 59.382 58.200 0.028 0.000 0.965 91 S CB -0.655 62.546 63.200 0.002 0.000 0.785 91 S HN 0.465 nan 8.310 nan 0.000 0.495 92 F N 2.224 122.218 119.950 0.075 0.000 2.259 92 F HA 0.151 4.674 4.527 -0.006 0.000 0.298 92 F C 2.561 178.388 175.800 0.045 0.000 1.088 92 F CA 1.142 59.177 58.000 0.058 0.000 1.358 92 F CB -0.224 38.807 39.000 0.051 0.000 1.040 92 F HN 0.325 nan 8.300 nan 0.000 0.505 93 E N -1.048 119.279 120.200 0.211 0.000 2.250 93 E HA -0.019 4.327 4.350 -0.006 0.000 0.192 93 E C 0.674 177.326 176.600 0.087 0.000 0.986 93 E CA 0.498 56.975 56.400 0.129 0.000 0.849 93 E CB 0.062 29.823 29.700 0.101 0.000 0.797 93 E HN 0.324 nan 8.360 nan 0.000 0.482 94 Q N 0.433 120.278 119.800 0.076 0.000 2.470 94 Q HA 0.131 4.467 4.340 -0.006 0.000 0.389 94 Q C -2.059 173.962 176.000 0.034 0.000 0.888 94 Q CA -1.205 54.630 55.803 0.052 0.000 1.106 94 Q CB 1.236 30.008 28.738 0.056 0.000 1.368 94 Q HN 0.188 nan 8.270 nan 0.000 0.403 95 P HA -0.177 nan 4.420 nan 0.000 0.215 95 P C 1.363 178.652 177.300 -0.019 0.000 1.157 95 P CA 1.201 64.294 63.100 -0.013 0.000 0.868 95 P CB 0.376 32.069 31.700 -0.013 0.000 0.788 96 I N -0.969 119.595 120.570 -0.011 0.000 2.202 96 I HA -0.214 3.952 4.170 -0.006 0.000 0.242 96 I C 2.636 178.741 176.117 -0.019 0.000 1.091 96 I CA 0.885 62.171 61.300 -0.023 0.000 1.368 96 I CB -0.788 37.204 38.000 -0.015 0.000 1.058 96 I HN -0.109 nan 8.210 nan 0.000 0.410 97 L N 0.457 121.681 121.223 0.001 0.000 2.042 97 L HA -0.209 4.127 4.340 -0.006 0.000 0.210 97 L C 2.476 179.352 176.870 0.010 0.000 1.076 97 L CA 2.119 56.965 54.840 0.010 0.000 0.749 97 L CB -0.876 41.199 42.059 0.027 0.000 0.893 97 L HN 0.168 nan 8.230 nan 0.000 0.432 98 T N -0.112 114.452 114.554 0.017 0.000 2.684 98 T HA -0.202 4.145 4.350 -0.006 0.000 0.267 98 T C 1.902 176.596 174.700 -0.011 0.000 1.036 98 T CA 1.496 63.614 62.100 0.030 0.000 1.148 98 T CB -0.587 68.309 68.868 0.046 0.000 0.863 98 T HN 0.557 nan 8.240 nan 0.000 0.436 99 A N 1.656 124.445 122.820 -0.050 0.000 1.902 99 A HA -0.124 4.193 4.320 -0.006 0.000 0.217 99 A C 2.294 179.809 177.584 -0.114 0.000 1.181 99 A CA 1.278 53.250 52.037 -0.109 0.000 0.623 99 A CB -0.411 18.506 19.000 -0.138 0.000 0.818 99 A HN 0.324 nan 8.150 nan 0.000 0.443 100 E N -0.205 119.950 120.200 -0.075 0.000 2.153 100 E HA -0.111 4.235 4.350 -0.006 0.000 0.194 100 E C 2.094 178.676 176.600 -0.029 0.000 0.988 100 E CA 1.419 57.784 56.400 -0.058 0.000 0.811 100 E CB -0.301 29.382 29.700 -0.029 0.000 0.746 100 E HN 0.476 nan 8.360 nan 0.000 0.466 101 V N 1.282 121.190 119.914 -0.011 0.000 2.436 101 V HA -0.100 4.017 4.120 -0.006 0.000 0.240 101 V C 1.605 177.707 176.094 0.014 0.000 1.040 101 V CA 1.352 63.659 62.300 0.012 0.000 1.052 101 V CB -0.244 31.596 31.823 0.028 0.000 0.707 101 V HN 0.048 nan 8.190 nan 0.000 0.469 102 D N 0.450 120.852 120.400 0.003 0.000 2.317 102 D HA 0.072 4.708 4.640 -0.006 0.000 0.211 102 D C 1.692 177.983 176.300 -0.014 0.000 0.966 102 D CA 1.410 55.404 54.000 -0.009 0.000 0.876 102 D CB 0.413 41.192 40.800 -0.035 0.000 0.927 102 D HN 0.475 nan 8.370 nan 0.000 0.519 103 A N 0.384 123.178 122.820 -0.043 0.000 2.042 103 A HA 0.104 4.420 4.320 -0.006 0.000 0.207 103 A C 1.852 179.413 177.584 -0.039 0.000 1.598 103 A CA -0.097 51.916 52.037 -0.040 0.000 0.818 103 A CB 0.041 18.848 19.000 -0.322 0.000 1.169 103 A HN -0.031 nan 8.150 nan 0.000 0.548 104 I N 1.148 121.615 120.570 -0.172 0.000 2.439 104 I HA -0.089 4.077 4.170 -0.006 0.000 0.251 104 I C 2.599 178.731 176.117 0.025 0.000 1.139 104 I CA 1.453 62.701 61.300 -0.086 0.000 1.438 104 I CB -2.024 35.903 38.000 -0.121 0.000 1.085 104 I HN 0.348 nan 8.210 nan 0.000 0.427 105 G N 1.103 109.916 108.800 0.023 0.000 2.440 105 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.218 105 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.218 105 G C 1.844 176.782 174.900 0.062 0.000 1.154 105 G CA 1.086 46.215 45.100 0.047 0.000 0.767 105 G HN 0.286 nan 8.290 nan 0.000 0.552 106 V N 0.780 120.743 119.914 0.082 0.000 2.343 106 V HA -0.143 3.973 4.120 -0.006 0.000 0.247 106 V C 2.664 178.731 176.094 -0.046 0.000 1.051 106 V CA 1.670 64.023 62.300 0.089 0.000 1.036 106 V CB -0.506 31.396 31.823 0.132 0.000 0.654 106 V HN 0.376 nan 8.190 nan 0.000 0.451 107 L N 0.160 121.390 121.223 0.012 0.000 2.141 107 L HA -0.102 4.235 4.340 -0.006 0.000 0.209 107 L C 2.539 179.364 176.870 -0.075 0.000 1.094 107 L CA 1.776 56.569 54.840 -0.078 0.000 0.763 107 L CB -0.641 41.496 42.059 0.130 0.000 0.908 107 L HN 0.163 nan 8.230 nan 0.000 0.437 108 R N -0.411 120.118 120.500 0.049 0.000 2.081 108 R HA -0.104 4.233 4.340 -0.006 0.000 0.235 108 R C 2.254 178.615 176.300 0.102 0.000 1.131 108 R CA 1.919 58.151 56.100 0.221 0.000 0.960 108 R CB -0.511 29.942 30.300 0.254 0.000 0.856 108 R HN 0.428 nan 8.270 nan 0.000 0.436 109 I N 0.950 121.489 120.570 -0.051 0.000 2.133 109 I HA -0.298 3.868 4.170 -0.006 0.000 0.238 109 I C 2.365 178.303 176.117 -0.299 0.000 1.074 109 I CA 1.333 62.551 61.300 -0.137 0.000 1.342 109 I CB -0.377 37.583 38.000 -0.067 0.000 1.053 109 I HN 0.120 nan 8.210 nan 0.000 0.404 110 L N 0.448 121.331 121.223 -0.567 0.000 2.043 110 L HA -0.258 4.079 4.340 -0.006 0.000 0.212 110 L C 2.608 179.229 176.870 -0.415 0.000 1.075 110 L CA 1.489 55.879 54.840 -0.749 0.000 0.752 110 L CB -0.542 40.801 42.059 -1.193 0.000 0.891 110 L HN 0.271 nan 8.230 nan 0.000 0.432 111 E N 0.137 120.198 120.200 -0.232 0.000 2.150 111 E HA -0.165 4.181 4.350 -0.006 0.000 0.193 111 E C 2.038 178.736 176.600 0.162 0.000 0.985 111 E CA 1.271 57.710 56.400 0.064 0.000 0.814 111 E CB -0.014 29.769 29.700 0.140 0.000 0.752 111 E HN 0.394 nan 8.360 nan 0.000 0.466 112 A N 0.504 123.389 122.820 0.110 0.000 1.855 112 A HA -0.096 4.221 4.320 -0.006 0.000 0.215 112 A C 2.261 179.825 177.584 -0.034 0.000 1.191 112 A CA 1.358 53.386 52.037 -0.015 0.000 0.613 112 A CB -0.776 18.101 19.000 -0.205 0.000 0.829 112 A HN 0.321 nan 8.150 nan 0.000 0.442 113 L N -0.687 120.496 121.223 -0.067 0.000 2.012 113 L HA -0.216 4.120 4.340 -0.006 0.000 0.210 113 L C 2.828 179.686 176.870 -0.021 0.000 1.073 113 L CA 1.702 56.515 54.840 -0.046 0.000 0.748 113 L CB -0.655 41.365 42.059 -0.064 0.000 0.891 113 L HN 0.422 nan 8.230 nan 0.000 0.431 114 R N 0.241 120.731 120.500 -0.016 0.000 2.105 114 R HA -0.142 4.195 4.340 -0.006 0.000 0.239 114 R C 1.910 178.169 176.300 -0.069 0.000 1.135 114 R CA 2.164 58.234 56.100 -0.050 0.000 0.967 114 R CB -0.564 29.699 30.300 -0.062 0.000 0.861 114 R HN 0.314 nan 8.270 nan 0.000 0.442 115 T N -0.357 114.185 114.554 -0.019 0.000 2.976 115 T HA 0.057 4.404 4.350 -0.006 0.000 0.257 115 T C 1.641 176.337 174.700 -0.007 0.000 1.051 115 T CA 0.998 63.096 62.100 -0.005 0.000 1.141 115 T CB 0.261 69.167 68.868 0.062 0.000 0.881 115 T HN 0.034 nan 8.240 nan 0.000 0.461 116 V N -0.053 119.854 119.914 -0.011 0.000 3.379 116 V HA 0.358 4.474 4.120 -0.006 0.000 0.249 116 V C 0.661 176.745 176.094 -0.017 0.000 1.184 116 V CA 0.414 62.703 62.300 -0.018 0.000 1.106 116 V CB 0.346 32.150 31.823 -0.032 0.000 0.826 116 V HN 0.192 nan 8.190 nan 0.000 0.465 117 K N 0.070 120.462 120.400 -0.014 0.000 3.098 117 K HA 0.245 4.561 4.320 -0.006 0.000 0.204 117 K C -2.514 174.092 176.600 0.009 0.000 1.210 117 K CA -0.997 55.288 56.287 -0.004 0.000 0.899 117 K CB 1.837 34.333 32.500 -0.006 0.000 1.176 117 K HN 0.044 nan 8.250 nan 0.000 0.585 118 P HA -0.187 nan 4.420 nan 0.000 0.220 118 P C 0.480 177.816 177.300 0.061 0.000 1.144 118 P CA 1.154 64.273 63.100 0.032 0.000 0.800 118 P CB 0.134 31.846 31.700 0.020 0.000 0.772 119 D N -2.109 118.321 120.400 0.050 0.000 2.319 119 D HA -0.021 4.615 4.640 -0.006 0.000 0.230 119 D C -0.205 176.128 176.300 0.057 0.000 1.094 119 D CA 0.241 54.277 54.000 0.061 0.000 0.856 119 D CB -0.904 39.920 40.800 0.040 0.000 0.915 119 D HN 0.019 nan 8.370 nan 0.000 0.517 120 T N 1.085 115.675 114.554 0.060 0.000 2.851 120 T HA 0.116 4.462 4.350 -0.006 0.000 0.298 120 T C 0.346 175.105 174.700 0.098 0.000 0.977 120 T CA -0.235 61.901 62.100 0.060 0.000 1.126 120 T CB 1.452 70.356 68.868 0.059 0.000 0.916 120 T HN 0.003 nan 8.240 nan 0.000 0.529 121 K N 2.173 122.596 120.400 0.038 0.000 2.249 121 K HA 0.396 4.712 4.320 -0.006 0.000 0.280 121 K C -0.836 175.835 176.600 0.119 0.000 1.033 121 K CA -0.342 55.961 56.287 0.028 0.000 0.946 121 K CB 0.578 32.922 32.500 -0.261 0.000 1.005 121 K HN 0.491 nan 8.250 nan 0.000 0.469 122 F N 3.930 123.908 119.950 0.047 0.000 2.518 122 F HA 0.276 4.800 4.527 -0.006 0.000 0.323 122 F C -1.496 174.321 175.800 0.027 0.000 1.129 122 F CA -0.975 57.022 58.000 -0.006 0.000 0.920 122 F CB 0.968 39.971 39.000 0.006 0.000 1.160 122 F HN 0.459 nan 8.300 nan 0.000 0.440 123 Y N 5.919 125.652 120.300 -0.946 0.000 2.328 123 Y HA 0.534 5.080 4.550 -0.005 0.000 0.336 123 Y C -1.037 174.309 175.900 -0.922 0.000 0.960 123 Y CA -0.703 56.980 58.100 -0.696 0.000 1.134 123 Y CB 1.073 39.276 38.460 -0.427 0.000 1.166 123 Y HN 0.686 nan 8.280 nan 0.000 0.464 124 Q N 4.858 123.872 119.800 -1.308 0.000 2.256 124 Q HA 0.699 5.035 4.340 -0.006 0.000 0.257 124 Q C -1.453 173.956 176.000 -0.985 0.000 0.936 124 Q CA -0.634 54.648 55.803 -0.869 0.000 0.903 124 Q CB 1.716 30.249 28.738 -0.342 0.000 1.263 124 Q HN 0.794 nan 8.270 nan 0.000 0.440 125 A N 3.657 126.210 122.820 -0.446 0.000 2.478 125 A HA 0.586 4.902 4.320 -0.006 0.000 0.327 125 A C -0.419 177.104 177.584 -0.102 0.000 1.431 125 A CA -0.404 51.540 52.037 -0.156 0.000 1.014 125 A CB 0.065 19.139 19.000 0.124 0.000 1.143 125 A HN 0.723 nan 8.150 nan 0.000 0.532 126 S N 0.421 116.047 115.700 -0.124 0.000 2.707 126 S HA 0.752 5.219 4.470 -0.006 0.000 0.276 126 S C 0.475 175.030 174.600 -0.074 0.000 1.179 126 S CA -0.240 57.880 58.200 -0.135 0.000 0.992 126 S CB 1.414 64.504 63.200 -0.184 0.000 1.030 126 S HN 0.906 nan 8.310 nan 0.000 0.554 127 T N -0.907 113.557 114.554 -0.151 0.000 2.896 127 T HA 0.360 4.707 4.350 -0.006 0.000 0.297 127 T C 0.949 175.489 174.700 -0.265 0.000 1.108 127 T CA -0.257 61.776 62.100 -0.112 0.000 1.004 127 T CB 1.097 69.963 68.868 -0.004 0.000 1.159 127 T HN 0.501 nan 8.240 nan 0.000 0.499 128 S N 1.489 116.977 115.700 -0.353 0.000 2.507 128 S HA -0.040 4.426 4.470 -0.006 0.000 0.235 128 S C 1.352 175.824 174.600 -0.214 0.000 0.988 128 S CA 0.457 58.347 58.200 -0.517 0.000 0.944 128 S CB -0.344 62.034 63.200 -1.369 0.000 0.762 128 S HN 0.759 nan 8.310 nan 0.000 0.526 129 E N 1.819 121.942 120.200 -0.129 0.000 2.267 129 E HA -0.068 4.278 4.350 -0.006 0.000 0.197 129 E C 1.719 178.286 176.600 -0.055 0.000 0.998 129 E CA 0.975 57.375 56.400 -0.001 0.000 0.830 129 E CB -0.466 29.326 29.700 0.153 0.000 0.751 129 E HN 0.715 nan 8.360 nan 0.000 0.491 130 M N -0.561 118.896 119.600 -0.240 0.000 2.476 130 M HA -0.029 4.447 4.480 -0.006 0.000 0.262 130 M C 1.352 177.627 176.300 -0.042 0.000 1.079 130 M CA 0.839 55.979 55.300 -0.266 0.000 1.104 130 M CB -0.226 32.015 32.600 -0.598 0.000 1.409 130 M HN -0.024 nan 8.290 nan 0.000 0.467 131 F N 0.625 120.689 119.950 0.191 0.000 2.512 131 F HA 0.211 4.734 4.527 -0.006 0.000 0.296 131 F C 2.225 178.125 175.800 0.167 0.000 1.110 131 F CA 0.501 58.616 58.000 0.192 0.000 1.446 131 F CB -1.290 37.773 39.000 0.104 0.000 1.092 131 F HN 0.277 nan 8.300 nan 0.000 0.554 132 G N 0.508 109.470 108.800 0.270 0.000 2.669 132 G HA2 -0.465 3.492 3.960 -0.006 0.000 0.365 132 G HA3 -0.465 3.492 3.960 -0.006 0.000 0.365 132 G C 0.860 175.858 174.900 0.162 0.000 1.119 132 G CA 0.818 46.047 45.100 0.215 0.000 0.908 132 G HN 0.344 nan 8.290 nan 0.000 0.615 133 K N 1.789 122.249 120.400 0.099 0.000 2.054 133 K HA 0.380 4.696 4.320 -0.006 0.000 0.242 133 K C 1.045 177.635 176.600 -0.017 0.000 1.157 133 K CA 0.075 56.299 56.287 -0.105 0.000 1.079 133 K CB -0.510 31.652 32.500 -0.563 0.000 1.331 133 K HN 0.826 nan 8.250 nan 0.000 0.317 134 V N 1.642 121.590 119.914 0.057 0.000 2.742 134 V HA -0.126 3.991 4.120 -0.006 0.000 0.302 134 V C 0.676 176.778 176.094 0.013 0.000 1.133 134 V CA 0.253 62.590 62.300 0.063 0.000 1.284 134 V CB 0.705 32.538 31.823 0.017 0.000 0.850 134 V HN 0.683 nan 8.190 nan 0.000 0.494 135 Q N 2.846 122.666 119.800 0.034 0.000 2.319 135 Q HA 0.374 4.710 4.340 -0.006 0.000 0.202 135 Q C 0.205 176.189 176.000 -0.026 0.000 0.896 135 Q CA 0.443 56.257 55.803 0.018 0.000 0.942 135 Q CB 0.578 29.358 28.738 0.071 0.000 1.083 135 Q HN 1.011 nan 8.270 nan 0.000 0.510 136 E N -0.230 119.931 120.200 -0.064 0.000 2.401 136 E HA 0.490 4.836 4.350 -0.006 0.000 0.280 136 E C -1.083 175.453 176.600 -0.106 0.000 1.039 136 E CA -0.497 55.853 56.400 -0.084 0.000 0.814 136 E CB 1.944 31.582 29.700 -0.103 0.000 1.275 136 E HN -0.067 nan 8.360 nan 0.000 0.448 137 I N 2.354 122.868 120.570 -0.093 0.000 2.534 137 I HA 0.308 4.474 4.170 -0.006 0.000 0.286 137 I C -2.134 173.927 176.117 -0.093 0.000 1.094 137 I CA -1.626 59.617 61.300 -0.095 0.000 1.055 137 I CB 1.601 39.558 38.000 -0.071 0.000 1.225 137 I HN 0.387 nan 8.210 nan 0.000 0.435 138 P HA 0.332 nan 4.420 nan 0.000 0.286 138 P C -1.187 175.992 177.300 -0.203 0.000 1.293 138 P CA -0.480 62.530 63.100 -0.151 0.000 0.770 138 P CB 0.723 32.328 31.700 -0.159 0.000 1.206 139 Q N -0.381 119.247 119.800 -0.287 0.000 2.256 139 Q HA 0.542 4.878 4.340 -0.006 0.000 0.257 139 Q C 0.306 176.102 176.000 -0.340 0.000 0.936 139 Q CA -0.258 55.259 55.803 -0.477 0.000 0.903 139 Q CB 1.479 29.591 28.738 -1.042 0.000 1.263 139 Q HN 0.612 nan 8.270 nan 0.000 0.440 140 T N -2.180 112.222 114.554 -0.252 0.000 2.858 140 T HA 0.381 4.727 4.350 -0.006 0.000 0.285 140 T C 0.408 175.119 174.700 0.018 0.000 1.052 140 T CA -0.765 61.290 62.100 -0.075 0.000 1.009 140 T CB 0.855 69.690 68.868 -0.056 0.000 1.241 140 T HN 0.410 nan 8.240 nan 0.000 0.542 141 E N 0.092 120.333 120.200 0.067 0.000 2.267 141 E HA -0.026 4.320 4.350 -0.006 0.000 0.197 141 E C 1.472 178.080 176.600 0.014 0.000 0.998 141 E CA 1.143 57.591 56.400 0.080 0.000 0.830 141 E CB -0.209 29.509 29.700 0.031 0.000 0.751 141 E HN 0.599 nan 8.360 nan 0.000 0.491 142 K N -0.047 120.342 120.400 -0.018 0.000 2.404 142 K HA 0.119 4.435 4.320 -0.006 0.000 0.194 142 K C -0.096 176.459 176.600 -0.075 0.000 1.023 142 K CA 0.133 56.402 56.287 -0.031 0.000 1.094 142 K CB 0.633 33.123 32.500 -0.018 0.000 0.841 142 K HN -0.057 nan 8.250 nan 0.000 0.523 143 T N 3.646 118.126 114.554 -0.122 0.000 2.794 143 T HA 0.158 4.505 4.350 -0.006 0.000 0.296 143 T C -2.486 172.070 174.700 -0.239 0.000 0.949 143 T CA -1.388 60.618 62.100 -0.155 0.000 1.101 143 T CB 0.996 69.712 68.868 -0.253 0.000 0.905 143 T HN -0.094 nan 8.240 nan 0.000 0.516 144 P HA 0.147 nan 4.420 nan 0.000 0.265 144 P C -0.446 176.829 177.300 -0.042 0.000 1.193 144 P CA -0.156 62.897 63.100 -0.080 0.000 0.765 144 P CB 0.234 31.964 31.700 0.050 0.000 0.823 145 F N 2.142 122.233 119.950 0.234 0.000 2.406 145 F HA 0.340 4.863 4.527 -0.006 0.000 0.327 145 F C 0.628 176.559 175.800 0.220 0.000 1.153 145 F CA 0.361 58.474 58.000 0.187 0.000 1.218 145 F CB 0.387 39.418 39.000 0.052 0.000 1.215 145 F HN 0.307 nan 8.300 nan 0.000 0.570 146 Y N 2.623 123.095 120.300 0.287 0.000 2.632 146 Y HA 0.213 4.759 4.550 -0.006 0.000 0.291 146 Y C -2.656 173.328 175.900 0.140 0.000 1.098 146 Y CA -2.096 56.112 58.100 0.180 0.000 1.271 146 Y CB 0.597 39.146 38.460 0.148 0.000 1.120 146 Y HN 0.293 nan 8.280 nan 0.000 0.574 147 P HA 0.086 nan 4.420 nan 0.000 0.265 147 P C -0.273 177.151 177.300 0.206 0.000 1.193 147 P CA 0.189 63.374 63.100 0.141 0.000 0.765 147 P CB 1.036 32.744 31.700 0.014 0.000 0.823 148 R N 0.965 121.586 120.500 0.200 0.000 2.509 148 R HA 0.233 4.569 4.340 -0.006 0.000 0.300 148 R C 0.322 176.749 176.300 0.213 0.000 0.985 148 R CA -0.031 56.211 56.100 0.237 0.000 1.092 148 R CB 0.291 30.735 30.300 0.241 0.000 1.237 148 R HN 0.648 nan 8.270 nan 0.000 0.546 149 S N -1.605 114.130 115.700 0.059 0.000 2.547 149 S HA 0.332 4.798 4.470 -0.006 0.000 0.270 149 S C -2.687 171.764 174.600 -0.249 0.000 1.150 149 S CA -1.182 56.886 58.200 -0.220 0.000 0.850 149 S CB 2.746 65.820 63.200 -0.211 0.000 1.118 149 S HN -0.306 nan 8.310 nan 0.000 0.461 150 P HA -0.159 nan 4.420 nan 0.000 0.217 150 P C 1.131 178.350 177.300 -0.136 0.000 1.151 150 P CA 1.317 64.281 63.100 -0.228 0.000 0.849 150 P CB -0.184 31.364 31.700 -0.254 0.000 0.787 151 Y N 0.705 120.868 120.300 -0.227 0.000 2.114 151 Y HA -0.225 4.321 4.550 -0.006 0.000 0.284 151 Y C 2.359 178.196 175.900 -0.106 0.000 1.143 151 Y CA 1.894 59.913 58.100 -0.135 0.000 1.135 151 Y CB -1.155 37.241 38.460 -0.107 0.000 0.980 151 Y HN -0.112 nan 8.280 nan 0.000 0.499 152 A N -0.239 122.449 122.820 -0.221 0.000 1.908 152 A HA -0.170 4.146 4.320 -0.006 0.000 0.218 152 A C 2.327 179.758 177.584 -0.254 0.000 1.181 152 A CA 2.233 54.098 52.037 -0.288 0.000 0.627 152 A CB -1.408 17.558 19.000 -0.057 0.000 0.818 152 A HN 0.394 nan 8.150 nan 0.000 0.445 153 V N -0.143 119.676 119.914 -0.158 0.000 2.343 153 V HA -0.263 3.853 4.120 -0.006 0.000 0.247 153 V C 3.044 179.077 176.094 -0.100 0.000 1.051 153 V CA 1.986 64.224 62.300 -0.103 0.000 1.036 153 V CB -1.379 30.401 31.823 -0.071 0.000 0.654 153 V HN 0.627 nan 8.190 nan 0.000 0.451 154 A N -0.132 122.597 122.820 -0.151 0.000 1.877 154 A HA -0.200 4.116 4.320 -0.006 0.000 0.216 154 A C 2.271 179.786 177.584 -0.115 0.000 1.186 154 A CA 1.692 53.653 52.037 -0.127 0.000 0.620 154 A CB -0.454 18.455 19.000 -0.151 0.000 0.822 154 A HN 0.413 nan 8.150 nan 0.000 0.443 155 K N -0.568 119.654 120.400 -0.296 0.000 2.152 155 K HA -0.123 4.193 4.320 -0.006 0.000 0.206 155 K C 1.821 178.293 176.600 -0.213 0.000 1.048 155 K CA 1.144 57.248 56.287 -0.304 0.000 0.933 155 K CB -0.822 31.363 32.500 -0.526 0.000 0.721 155 K HN 0.450 nan 8.250 nan 0.000 0.447 156 L N 0.489 121.587 121.223 -0.208 0.000 2.046 156 L HA -0.109 4.228 4.340 -0.006 0.000 0.208 156 L C 2.174 179.071 176.870 0.045 0.000 1.077 156 L CA 1.366 56.090 54.840 -0.193 0.000 0.747 156 L CB -0.612 41.366 42.059 -0.135 0.000 0.896 156 L HN 0.090 nan 8.230 nan 0.000 0.432 157 F N 0.031 119.961 119.950 -0.034 0.000 2.134 157 F HA -0.058 4.466 4.527 -0.006 0.000 0.299 157 F C 2.205 178.011 175.800 0.010 0.000 1.097 157 F CA 1.665 59.684 58.000 0.031 0.000 1.264 157 F CB -0.764 38.227 39.000 -0.014 0.000 1.001 157 F HN 0.133 nan 8.300 nan 0.000 0.479 158 G N -1.164 107.764 108.800 0.213 0.000 2.440 158 G HA2 -0.393 3.563 3.960 -0.006 0.000 0.218 158 G HA3 -0.393 3.563 3.960 -0.006 0.000 0.218 158 G C 1.409 176.275 174.900 -0.056 0.000 1.154 158 G CA 1.369 46.524 45.100 0.092 0.000 0.767 158 G HN 0.559 nan 8.290 nan 0.000 0.552 159 H N -0.962 117.963 119.070 -0.242 0.000 2.299 159 H HA -0.072 4.480 4.556 -0.006 0.000 0.302 159 H C 2.331 177.425 175.328 -0.389 0.000 1.078 159 H CA 1.876 57.682 56.048 -0.402 0.000 1.323 159 H CB -0.312 29.044 29.762 -0.677 0.000 1.381 159 H HN 0.497 nan 8.280 nan 0.000 0.498 160 W N -0.328 120.807 121.300 -0.275 0.000 2.388 160 W HA -0.061 4.596 4.660 -0.005 0.000 0.294 160 W C 2.323 178.643 176.519 -0.332 0.000 1.212 160 W CA 0.437 57.596 57.345 -0.310 0.000 1.271 160 W CB -0.156 29.164 29.460 -0.233 0.000 1.126 160 W HN 0.247 nan 8.180 nan 0.000 0.535 161 I N 0.264 120.709 120.570 -0.208 0.000 2.493 161 I HA -0.232 3.934 4.170 -0.006 0.000 0.254 161 I C 2.134 178.232 176.117 -0.032 0.000 1.160 161 I CA 1.718 62.901 61.300 -0.196 0.000 1.445 161 I CB -0.648 37.122 38.000 -0.383 0.000 1.086 161 I HN -0.176 nan 8.210 nan 0.000 0.433 162 T N -0.691 113.799 114.554 -0.107 0.000 2.857 162 T HA -0.076 4.271 4.350 -0.006 0.000 0.266 162 T C 1.998 176.664 174.700 -0.057 0.000 1.048 162 T CA 1.497 63.566 62.100 -0.051 0.000 1.139 162 T CB -0.223 68.611 68.868 -0.056 0.000 0.874 162 T HN 0.156 nan 8.240 nan 0.000 0.455 163 V N 2.449 122.255 119.914 -0.179 0.000 2.427 163 V HA -0.155 3.961 4.120 -0.006 0.000 0.248 163 V C 2.389 178.473 176.094 -0.017 0.000 1.051 163 V CA 1.460 63.676 62.300 -0.139 0.000 1.048 163 V CB -0.645 31.078 31.823 -0.167 0.000 0.666 163 V HN 0.590 nan 8.190 nan 0.000 0.456 164 N N -0.947 117.770 118.700 0.029 0.000 2.244 164 N HA -0.180 4.557 4.740 -0.006 0.000 0.183 164 N C 1.907 177.362 175.510 -0.092 0.000 1.016 164 N CA 1.207 54.242 53.050 -0.026 0.000 0.866 164 N CB -0.078 38.391 38.487 -0.030 0.000 0.980 164 N HN 0.569 nan 8.380 nan 0.000 0.430 165 Y N 0.874 121.133 120.300 -0.068 0.000 2.373 165 Y HA -0.017 4.529 4.550 -0.006 0.000 0.293 165 Y C 2.704 178.613 175.900 0.015 0.000 1.129 165 Y CA 0.772 58.893 58.100 0.034 0.000 1.226 165 Y CB 0.036 38.539 38.460 0.071 0.000 1.000 165 Y HN 0.043 nan 8.280 nan 0.000 0.549 166 R N 0.751 121.299 120.500 0.081 0.000 2.062 166 R HA -0.137 4.199 4.340 -0.006 0.000 0.229 166 R C 1.658 177.926 176.300 -0.053 0.000 1.128 166 R CA 1.860 57.967 56.100 0.012 0.000 0.960 166 R CB -0.112 30.163 30.300 -0.042 0.000 0.855 166 R HN 0.347 nan 8.270 nan 0.000 0.432 167 E N -0.471 119.675 120.200 -0.091 0.000 2.285 167 E HA -0.058 4.289 4.350 -0.006 0.000 0.194 167 E C 1.604 178.087 176.600 -0.196 0.000 0.997 167 E CA 0.791 57.120 56.400 -0.118 0.000 0.845 167 E CB 0.236 29.880 29.700 -0.093 0.000 0.782 167 E HN 0.451 nan 8.360 nan 0.000 0.491 168 A N 0.272 122.887 122.820 -0.342 0.000 1.924 168 A HA 0.001 4.317 4.320 -0.006 0.000 0.211 168 A C 1.106 178.321 177.584 -0.616 0.000 1.198 168 A CA 0.509 52.195 52.037 -0.585 0.000 0.657 168 A CB -0.083 18.343 19.000 -0.957 0.000 0.852 168 A HN 0.178 nan 8.150 nan 0.000 0.454 169 Y N -0.968 119.238 120.300 -0.156 0.000 2.507 169 Y HA 0.248 4.795 4.550 -0.006 0.000 0.254 169 Y C 0.752 176.626 175.900 -0.043 0.000 1.171 169 Y CA -0.612 57.424 58.100 -0.107 0.000 1.238 169 Y CB -0.366 38.017 38.460 -0.129 0.000 1.148 169 Y HN 0.463 nan 8.280 nan 0.000 0.525 170 N N 0.478 119.199 118.700 0.035 0.000 2.740 170 N HA -0.230 4.507 4.740 -0.006 0.000 0.248 170 N C -0.694 174.866 175.510 0.083 0.000 1.062 170 N CA 0.490 53.560 53.050 0.033 0.000 0.704 170 N CB -1.065 37.438 38.487 0.027 0.000 0.968 170 N HN 0.336 nan 8.380 nan 0.000 0.547 171 M N -0.304 119.370 119.600 0.124 0.000 2.291 171 M HA 0.237 4.714 4.480 -0.006 0.000 0.324 171 M C 0.371 176.767 176.300 0.160 0.000 1.148 171 M CA -0.606 54.797 55.300 0.171 0.000 1.104 171 M CB 0.625 33.358 32.600 0.222 0.000 1.483 171 M HN 0.213 nan 8.290 nan 0.000 0.467 172 F N 2.062 122.065 119.950 0.088 0.000 2.567 172 F HA 0.465 4.989 4.527 -0.006 0.000 0.352 172 F C -0.275 175.593 175.800 0.114 0.000 1.229 172 F CA -0.524 57.523 58.000 0.078 0.000 1.228 172 F CB -0.080 38.955 39.000 0.058 0.000 1.568 172 F HN 0.511 nan 8.300 nan 0.000 0.634 173 A N 4.824 127.755 122.820 0.186 0.000 2.291 173 A HA 0.619 4.936 4.320 -0.006 0.000 0.311 173 A C -0.947 176.692 177.584 0.091 0.000 1.224 173 A CA -0.510 51.684 52.037 0.262 0.000 0.821 173 A CB 0.182 19.334 19.000 0.252 0.000 1.172 173 A HN 0.640 nan 8.150 nan 0.000 0.494 174 C N 0.976 120.340 119.300 0.107 0.000 2.397 174 C HA 0.863 5.319 4.460 -0.006 0.000 0.343 174 C C 0.764 175.665 174.990 -0.149 0.000 1.188 174 C CA -0.483 58.549 59.018 0.022 0.000 1.992 174 C CB 1.473 29.337 27.740 0.207 0.000 2.358 174 C HN 0.854 nan 8.230 nan 0.000 0.518 175 S N 0.489 116.102 115.700 -0.145 0.000 2.756 175 S HA 0.655 5.121 4.470 -0.006 0.000 0.303 175 S C -0.381 174.182 174.600 -0.062 0.000 1.135 175 S CA -0.169 57.893 58.200 -0.229 0.000 1.066 175 S CB 0.596 63.677 63.200 -0.198 0.000 1.008 175 S HN 1.118 nan 8.310 nan 0.000 0.482 176 G N 4.359 113.098 108.800 -0.101 0.000 2.329 176 G HA2 0.531 4.487 3.960 -0.006 0.000 0.309 176 G HA3 0.531 4.487 3.960 -0.006 0.000 0.309 176 G C -0.255 174.704 174.900 0.097 0.000 1.110 176 G CA -0.637 44.559 45.100 0.160 0.000 0.923 176 G HN 0.808 nan 8.290 nan 0.000 0.430 177 I N 3.545 124.189 120.570 0.124 0.000 2.243 177 I HA 0.099 4.265 4.170 -0.006 0.000 0.297 177 I C -0.445 175.822 176.117 0.251 0.000 1.161 177 I CA -0.388 60.982 61.300 0.116 0.000 1.298 177 I CB 0.395 38.492 38.000 0.162 0.000 1.475 177 I HN 0.072 nan 8.210 nan 0.000 0.561 178 L N 6.229 127.582 121.223 0.216 0.000 2.312 178 L HA 0.431 4.767 4.340 -0.006 0.000 0.281 178 L C -0.050 177.061 176.870 0.402 0.000 1.070 178 L CA 0.312 55.355 54.840 0.339 0.000 0.805 178 L CB 0.531 42.759 42.059 0.283 0.000 1.174 178 L HN 0.237 nan 8.230 nan 0.000 0.434 179 F N 0.509 120.687 119.950 0.379 0.000 2.403 179 F HA 0.327 4.850 4.527 -0.006 0.000 0.326 179 F C 0.928 176.984 175.800 0.426 0.000 1.099 179 F CA -0.893 57.319 58.000 0.353 0.000 1.036 179 F CB 0.574 39.758 39.000 0.306 0.000 1.336 179 F HN 0.422 nan 8.300 nan 0.000 0.497 180 N N 0.919 119.884 118.700 0.441 0.000 2.292 180 N HA -0.002 4.734 4.740 -0.006 0.000 0.258 180 N C -1.068 174.630 175.510 0.314 0.000 1.261 180 N CA 0.498 53.733 53.050 0.309 0.000 0.845 180 N CB -0.131 38.505 38.487 0.248 0.000 1.064 180 N HN 0.400 nan 8.380 nan 0.000 0.471 181 H N -0.158 118.884 119.070 -0.046 0.000 2.759 181 H HA 0.524 5.076 4.556 -0.006 0.000 0.354 181 H C -0.921 174.357 175.328 -0.084 0.000 1.074 181 H CA -0.814 55.069 56.048 -0.275 0.000 1.226 181 H CB 1.169 30.404 29.762 -0.879 0.000 1.648 181 H HN 0.369 nan 8.280 nan 0.000 0.529 182 E N 1.665 121.915 120.200 0.084 0.000 2.316 182 E HA 0.645 4.992 4.350 -0.006 0.000 0.258 182 E C -0.250 176.460 176.600 0.185 0.000 0.952 182 E CA -0.931 55.510 56.400 0.070 0.000 0.818 182 E CB 2.542 32.280 29.700 0.063 0.000 1.260 182 E HN 0.820 nan 8.360 nan 0.000 0.416 183 S N -1.802 114.015 115.700 0.194 0.000 2.656 183 S HA 0.314 4.780 4.470 -0.006 0.000 0.265 183 S C -2.702 172.056 174.600 0.264 0.000 1.132 183 S CA -0.953 57.434 58.200 0.311 0.000 0.819 183 S CB 1.158 64.553 63.200 0.325 0.000 1.119 183 S HN 0.129 nan 8.310 nan 0.000 0.476 184 P HA 0.236 nan 4.420 nan 0.000 0.234 184 P C 0.812 178.268 177.300 0.259 0.000 1.167 184 P CA 0.534 63.779 63.100 0.241 0.000 0.763 184 P CB -0.036 31.802 31.700 0.229 0.000 0.835 185 L N -2.012 119.349 121.223 0.230 0.000 2.592 185 L HA 0.143 4.479 4.340 -0.006 0.000 0.227 185 L C 1.179 178.173 176.870 0.206 0.000 1.127 185 L CA -0.335 54.581 54.840 0.127 0.000 0.884 185 L CB -0.171 41.755 42.059 -0.223 0.000 1.065 185 L HN -0.123 nan 8.230 nan 0.000 0.457 186 R N 1.328 121.941 120.500 0.189 0.000 2.623 186 R HA 0.190 4.526 4.340 -0.006 0.000 0.271 186 R C 0.497 176.976 176.300 0.300 0.000 1.043 186 R CA 0.188 56.373 56.100 0.142 0.000 1.083 186 R CB 0.471 30.806 30.300 0.059 0.000 0.974 186 R HN 0.096 nan 8.270 nan 0.000 0.436 187 G N 3.357 112.411 108.800 0.422 0.000 2.594 187 G HA2 0.078 4.034 3.960 -0.006 0.000 0.243 187 G HA3 0.078 4.034 3.960 -0.006 0.000 0.243 187 G C 0.903 175.971 174.900 0.281 0.000 1.229 187 G CA -0.637 44.715 45.100 0.420 0.000 0.843 187 G HN 0.619 nan 8.290 nan 0.000 0.578 188 I N 0.878 121.487 120.570 0.065 0.000 2.614 188 I HA -0.099 4.068 4.170 -0.006 0.000 0.258 188 I C 2.624 178.734 176.117 -0.011 0.000 1.189 188 I CA 1.002 62.303 61.300 0.001 0.000 1.462 188 I CB -0.729 37.211 38.000 -0.100 0.000 1.092 188 I HN 0.747 nan 8.210 nan 0.000 0.442 189 E N 0.900 121.042 120.200 -0.096 0.000 2.418 189 E HA -0.147 4.200 4.350 -0.006 0.000 0.197 189 E C 0.230 176.594 176.600 -0.392 0.000 1.026 189 E CA 0.367 56.592 56.400 -0.291 0.000 0.862 189 E CB -0.361 29.080 29.700 -0.432 0.000 0.799 189 E HN 0.263 nan 8.360 nan 0.000 0.518 190 F N 1.060 121.008 119.950 -0.003 0.000 2.394 190 F HA 0.097 4.620 4.527 -0.007 0.000 0.340 190 F C 1.730 177.498 175.800 -0.054 0.000 1.105 190 F CA -0.779 57.218 58.000 -0.005 0.000 1.124 190 F CB 1.467 40.480 39.000 0.022 0.000 1.145 190 F HN -0.339 nan 8.300 nan 0.000 0.505 191 V N 1.102 121.073 119.914 0.095 0.000 2.252 191 V HA -0.413 3.703 4.120 -0.006 0.000 0.255 191 V C 2.326 178.325 176.094 -0.158 0.000 1.071 191 V CA 2.771 65.056 62.300 -0.026 0.000 1.050 191 V CB -1.563 30.273 31.823 0.021 0.000 0.654 191 V HN 1.009 nan 8.190 nan 0.000 0.448 192 T N -1.499 112.872 114.554 -0.305 0.000 2.684 192 T HA -0.260 4.086 4.350 -0.006 0.000 0.267 192 T C 2.045 176.676 174.700 -0.115 0.000 1.036 192 T CA 1.448 63.204 62.100 -0.573 0.000 1.148 192 T CB -0.365 68.083 68.868 -0.701 0.000 0.863 192 T HN 0.251 nan 8.240 nan 0.000 0.436 193 R N 1.419 121.936 120.500 0.028 0.000 2.075 193 R HA 0.104 4.440 4.340 -0.006 0.000 0.232 193 R C 2.579 178.972 176.300 0.155 0.000 1.126 193 R CA 1.579 57.751 56.100 0.120 0.000 0.963 193 R CB -0.753 29.628 30.300 0.134 0.000 0.858 193 R HN 0.601 nan 8.270 nan 0.000 0.435 194 K N 0.424 120.889 120.400 0.109 0.000 2.113 194 K HA -0.126 4.191 4.320 -0.006 0.000 0.208 194 K C 2.114 178.789 176.600 0.126 0.000 1.047 194 K CA 1.347 57.708 56.287 0.124 0.000 0.928 194 K CB -0.131 32.387 32.500 0.030 0.000 0.716 194 K HN 0.087 nan 8.250 nan 0.000 0.446 195 I N 0.791 121.416 120.570 0.091 0.000 2.090 195 I HA -0.310 3.857 4.170 -0.006 0.000 0.236 195 I C 2.575 178.796 176.117 0.173 0.000 1.064 195 I CA 1.954 63.333 61.300 0.131 0.000 1.324 195 I CB -0.759 37.334 38.000 0.156 0.000 1.044 195 I HN 0.446 nan 8.210 nan 0.000 0.399 196 T N -0.980 113.704 114.554 0.216 0.000 2.684 196 T HA -0.318 4.028 4.350 -0.006 0.000 0.267 196 T C 1.944 176.768 174.700 0.206 0.000 1.036 196 T CA 1.621 63.843 62.100 0.202 0.000 1.148 196 T CB -1.058 67.932 68.868 0.204 0.000 0.863 196 T HN 0.365 nan 8.240 nan 0.000 0.436 197 Y N 2.335 122.688 120.300 0.089 0.000 2.165 197 Y HA -0.084 4.461 4.550 -0.008 0.000 0.286 197 Y C 2.703 178.649 175.900 0.076 0.000 1.155 197 Y CA 1.154 59.298 58.100 0.074 0.000 1.164 197 Y CB -0.779 37.711 38.460 0.049 0.000 0.978 197 Y HN 0.265 nan 8.280 nan 0.000 0.513 198 S N 0.426 116.098 115.700 -0.045 0.000 2.345 198 S HA -0.158 4.309 4.470 -0.006 0.000 0.220 198 S C 2.139 176.702 174.600 -0.061 0.000 1.031 198 S CA 1.464 59.585 58.200 -0.133 0.000 0.996 198 S CB -0.647 62.542 63.200 -0.017 0.000 0.882 198 S HN 0.467 nan 8.310 nan 0.000 0.445 199 L N 1.280 122.525 121.223 0.038 0.000 2.043 199 L HA -0.218 4.119 4.340 -0.006 0.000 0.212 199 L C 2.811 179.762 176.870 0.135 0.000 1.075 199 L CA 1.293 56.208 54.840 0.124 0.000 0.752 199 L CB -0.836 41.336 42.059 0.188 0.000 0.891 199 L HN 0.331 nan 8.230 nan 0.000 0.432 200 A N 0.326 123.189 122.820 0.072 0.000 1.865 200 A HA -0.260 4.057 4.320 -0.006 0.000 0.217 200 A C 2.364 179.978 177.584 0.050 0.000 1.191 200 A CA 1.967 54.044 52.037 0.068 0.000 0.623 200 A CB -0.571 18.513 19.000 0.140 0.000 0.826 200 A HN 0.329 nan 8.150 nan 0.000 0.444 201 R N -0.550 119.932 120.500 -0.030 0.000 2.083 201 R HA -0.078 4.258 4.340 -0.006 0.000 0.237 201 R C 2.029 178.335 176.300 0.010 0.000 1.137 201 R CA 1.724 57.806 56.100 -0.030 0.000 0.951 201 R CB -0.549 29.626 30.300 -0.207 0.000 0.851 201 R HN 0.611 nan 8.270 nan 0.000 0.434 202 I N 0.917 121.493 120.570 0.009 0.000 2.335 202 I HA -0.298 3.869 4.170 -0.006 0.000 0.251 202 I C 2.504 178.686 176.117 0.107 0.000 1.129 202 I CA 1.257 62.591 61.300 0.057 0.000 1.402 202 I CB -0.280 37.745 38.000 0.041 0.000 1.069 202 I HN 0.177 nan 8.210 nan 0.000 0.424 203 K N 0.486 120.902 120.400 0.026 0.000 2.365 203 K HA -0.148 4.168 4.320 -0.006 0.000 0.199 203 K C 0.641 176.926 176.600 -0.525 0.000 1.045 203 K CA 1.207 57.302 56.287 -0.320 0.000 0.962 203 K CB 0.182 32.286 32.500 -0.660 0.000 0.759 203 K HN 0.277 nan 8.250 nan 0.000 0.469 204 Y N -0.586 119.718 120.300 0.007 0.000 2.720 204 Y HA 0.277 4.826 4.550 -0.002 0.000 0.268 204 Y C 1.139 177.037 175.900 -0.003 0.000 1.142 204 Y CA -0.191 57.904 58.100 -0.009 0.000 1.193 204 Y CB 0.911 39.363 38.460 -0.015 0.000 1.176 204 Y HN 0.239 nan 8.280 nan 0.000 0.542 205 G N -0.097 108.756 108.800 0.089 0.000 2.353 205 G HA2 -0.411 3.546 3.960 -0.006 0.000 0.258 205 G HA3 -0.411 3.546 3.960 -0.006 0.000 0.258 205 G C 1.133 176.061 174.900 0.046 0.000 1.013 205 G CA 0.888 46.025 45.100 0.061 0.000 0.622 205 G HN 0.336 nan 8.290 nan 0.000 0.535 206 L N 0.498 121.756 121.223 0.058 0.000 2.197 206 L HA 0.128 4.464 4.340 -0.006 0.000 0.215 206 L C 1.536 178.405 176.870 -0.003 0.000 1.095 206 L CA 2.469 57.325 54.840 0.026 0.000 0.764 206 L CB -0.305 41.767 42.059 0.022 0.000 0.897 206 L HN 0.727 nan 8.230 nan 0.000 0.436 207 Q N -2.342 117.451 119.800 -0.010 0.000 2.456 207 Q HA 0.156 4.492 4.340 -0.006 0.000 0.283 207 Q C -0.152 175.839 176.000 -0.015 0.000 1.084 207 Q CA -0.479 55.310 55.803 -0.024 0.000 0.801 207 Q CB 2.084 30.785 28.738 -0.061 0.000 1.434 207 Q HN -0.014 nan 8.270 nan 0.000 0.419 208 D N 0.546 120.936 120.400 -0.018 0.000 2.355 208 D HA 0.144 4.780 4.640 -0.006 0.000 0.233 208 D C -0.602 175.674 176.300 -0.041 0.000 0.997 208 D CA 1.218 55.205 54.000 -0.021 0.000 0.920 208 D CB 0.631 41.422 40.800 -0.016 0.000 1.063 208 D HN 0.350 nan 8.370 nan 0.000 0.465 209 K N -0.625 119.753 120.400 -0.036 0.000 2.480 209 K HA 0.434 4.751 4.320 -0.006 0.000 0.258 209 K C -1.581 175.006 176.600 -0.020 0.000 0.990 209 K CA -1.104 55.154 56.287 -0.049 0.000 0.857 209 K CB 2.446 34.923 32.500 -0.038 0.000 1.384 209 K HN -0.041 nan 8.250 nan 0.000 0.446 210 L N 1.953 123.165 121.223 -0.019 0.000 2.257 210 L HA 0.343 4.679 4.340 -0.006 0.000 0.290 210 L C -1.287 175.638 176.870 0.093 0.000 1.044 210 L CA -0.348 54.514 54.840 0.035 0.000 0.810 210 L CB 1.384 43.460 42.059 0.028 0.000 1.193 210 L HN 0.366 nan 8.230 nan 0.000 0.425 211 V N 7.278 127.280 119.914 0.147 0.000 2.311 211 V HA 0.428 4.545 4.120 -0.006 0.000 0.275 211 V C 0.406 176.722 176.094 0.370 0.000 1.022 211 V CA -0.343 62.090 62.300 0.220 0.000 0.830 211 V CB 0.843 32.790 31.823 0.207 0.000 1.012 211 V HN 0.721 nan 8.190 nan 0.000 0.452 212 L N 3.151 124.572 121.223 0.329 0.000 2.343 212 L HA 0.897 5.233 4.340 -0.006 0.000 0.264 212 L C 1.081 178.208 176.870 0.428 0.000 1.050 212 L CA -0.507 54.539 54.840 0.342 0.000 0.956 212 L CB 1.341 43.530 42.059 0.216 0.000 1.576 212 L HN 0.654 nan 8.230 nan 0.000 0.521 213 G N -1.323 107.677 108.800 0.333 0.000 3.008 213 G HA2 0.115 4.071 3.960 -0.006 0.000 0.181 213 G HA3 0.115 4.071 3.960 -0.006 0.000 0.181 213 G C -0.594 174.504 174.900 0.330 0.000 1.309 213 G CA -0.525 44.793 45.100 0.362 0.000 1.009 213 G HN 0.456 nan 8.290 nan 0.000 0.584 214 N N 0.849 119.694 118.700 0.241 0.000 2.355 214 N HA -0.037 4.699 4.740 -0.006 0.000 0.282 214 N C 1.545 177.138 175.510 0.139 0.000 1.374 214 N CA 0.060 53.228 53.050 0.197 0.000 0.929 214 N CB 0.171 38.507 38.487 -0.252 0.000 1.278 214 N HN 0.356 nan 8.380 nan 0.000 0.491 215 L N 2.437 123.746 121.223 0.142 0.000 2.549 215 L HA -0.071 4.266 4.340 -0.006 0.000 0.229 215 L C 1.521 178.392 176.870 0.001 0.000 1.158 215 L CA 0.445 55.303 54.840 0.030 0.000 0.842 215 L CB -0.213 41.772 42.059 -0.123 0.000 0.952 215 L HN 0.490 nan 8.230 nan 0.000 0.452 216 N N 0.495 119.213 118.700 0.029 0.000 2.422 216 N HA 0.071 4.807 4.740 -0.006 0.000 0.181 216 N C 0.814 176.326 175.510 0.004 0.000 1.080 216 N CA 0.210 53.265 53.050 0.008 0.000 0.893 216 N CB 0.271 38.770 38.487 0.021 0.000 0.973 216 N HN 0.174 nan 8.380 nan 0.000 0.456 217 A N 1.468 124.294 122.820 0.011 0.000 2.567 217 A HA 0.005 4.321 4.320 -0.006 0.000 0.240 217 A C 0.492 178.062 177.584 -0.024 0.000 1.053 217 A CA 0.522 52.553 52.037 -0.010 0.000 0.755 217 A CB 0.158 19.165 19.000 0.012 0.000 0.978 217 A HN 0.097 nan 8.150 nan 0.000 0.507 218 K N 1.863 122.211 120.400 -0.086 0.000 2.182 218 K HA 0.551 4.868 4.320 -0.006 0.000 0.262 218 K C -0.478 175.942 176.600 -0.300 0.000 0.957 218 K CA -0.647 55.547 56.287 -0.154 0.000 0.842 218 K CB 0.857 33.285 32.500 -0.121 0.000 1.099 218 K HN 0.806 nan 8.250 nan 0.000 0.438 219 R N 1.695 121.865 120.500 -0.551 0.000 2.740 219 R HA 0.150 4.486 4.340 -0.006 0.000 0.273 219 R C -1.438 174.460 176.300 -0.670 0.000 0.998 219 R CA -0.902 54.709 56.100 -0.815 0.000 0.900 219 R CB 1.613 30.874 30.300 -1.732 0.000 1.223 219 R HN 0.648 nan 8.270 nan 0.000 0.466 220 D N 1.884 122.060 120.400 -0.373 0.000 2.456 220 D HA 0.158 4.795 4.640 -0.006 0.000 0.219 220 D C -0.719 175.606 176.300 0.042 0.000 1.126 220 D CA -0.108 53.842 54.000 -0.084 0.000 0.890 220 D CB 0.472 41.309 40.800 0.061 0.000 1.025 220 D HN 0.247 nan 8.370 nan 0.000 0.511 221 W N 3.190 124.657 121.300 0.279 0.000 2.429 221 W HA 0.550 5.208 4.660 -0.004 0.000 0.314 221 W C 0.482 177.223 176.519 0.369 0.000 1.062 221 W CA -0.979 56.565 57.345 0.331 0.000 1.211 221 W CB 1.875 31.599 29.460 0.442 0.000 1.305 221 W HN 0.324 nan 8.180 nan 0.000 0.476 222 G N 1.714 110.819 108.800 0.507 0.000 2.932 222 G HA2 0.435 4.391 3.960 -0.006 0.000 0.283 222 G HA3 0.435 4.391 3.960 -0.006 0.000 0.283 222 G C -2.274 172.803 174.900 0.296 0.000 1.336 222 G CA -0.589 44.770 45.100 0.431 0.000 1.056 222 G HN 0.246 nan 8.290 nan 0.000 0.522 223 Y N 1.271 121.681 120.300 0.183 0.000 2.385 223 Y HA 0.510 5.056 4.550 -0.007 0.000 0.341 223 Y C 1.256 177.185 175.900 0.047 0.000 0.965 223 Y CA -1.015 57.143 58.100 0.097 0.000 1.180 223 Y CB 1.066 39.594 38.460 0.113 0.000 1.139 223 Y HN 0.639 nan 8.280 nan 0.000 0.502 224 A N 7.418 130.109 122.820 -0.215 0.000 1.915 224 A HA -0.210 4.107 4.320 -0.006 0.000 0.220 224 A C -0.580 176.766 177.584 -0.395 0.000 1.198 224 A CA 2.216 54.138 52.037 -0.192 0.000 0.647 224 A CB -1.722 17.268 19.000 -0.017 0.000 0.825 224 A HN 0.699 nan 8.150 nan 0.000 0.456 225 P HA -0.158 nan 4.420 nan 0.000 0.216 225 P C 1.065 178.202 177.300 -0.272 0.000 1.150 225 P CA 1.577 64.189 63.100 -0.813 0.000 0.843 225 P CB -0.102 30.913 31.700 -1.142 0.000 0.787 226 E N -2.330 117.834 120.200 -0.061 0.000 2.216 226 E HA -0.144 4.202 4.350 -0.006 0.000 0.192 226 E C 1.551 178.408 176.600 0.429 0.000 0.988 226 E CA 0.807 57.390 56.400 0.306 0.000 0.834 226 E CB -0.416 29.562 29.700 0.464 0.000 0.772 226 E HN 0.372 nan 8.360 nan 0.000 0.479 227 Y N 0.388 120.685 120.300 -0.005 0.000 2.337 227 Y HA -0.122 4.424 4.550 -0.006 0.000 0.293 227 Y C 2.448 178.175 175.900 -0.288 0.000 1.123 227 Y CA 0.731 58.690 58.100 -0.235 0.000 1.201 227 Y CB -0.363 37.822 38.460 -0.459 0.000 1.011 227 Y HN -0.014 nan 8.280 nan 0.000 0.545 228 V N -1.998 117.882 119.914 -0.056 0.000 3.041 228 V HA -0.112 4.004 4.120 -0.006 0.000 0.260 228 V C 1.840 177.853 176.094 -0.134 0.000 1.105 228 V CA 1.851 64.067 62.300 -0.140 0.000 1.125 228 V CB -0.352 31.398 31.823 -0.122 0.000 0.730 228 V HN 0.391 nan 8.190 nan 0.000 0.479 229 E N 1.240 121.414 120.200 -0.044 0.000 2.107 229 E HA -0.111 4.236 4.350 -0.006 0.000 0.191 229 E C 2.171 178.816 176.600 0.074 0.000 0.982 229 E CA 1.249 57.693 56.400 0.073 0.000 0.809 229 E CB -0.134 29.660 29.700 0.156 0.000 0.756 229 E HN 0.686 nan 8.360 nan 0.000 0.459 230 A N 0.957 123.664 122.820 -0.189 0.000 1.969 230 A HA -0.148 4.168 4.320 -0.006 0.000 0.218 230 A C 2.172 179.576 177.584 -0.300 0.000 1.169 230 A CA 1.230 52.981 52.037 -0.477 0.000 0.635 230 A CB -0.408 17.854 19.000 -1.230 0.000 0.810 230 A HN 0.263 nan 8.150 nan 0.000 0.445 231 M N -2.444 116.985 119.600 -0.285 0.000 2.067 231 M HA -0.181 4.296 4.480 -0.006 0.000 0.260 231 M C 2.178 178.420 176.300 -0.097 0.000 1.069 231 M CA 2.084 57.154 55.300 -0.382 0.000 1.117 231 M CB -0.476 31.750 32.600 -0.622 0.000 1.334 231 M HN 0.743 nan 8.290 nan 0.000 0.407 232 W N 1.373 122.567 121.300 -0.176 0.000 2.338 232 W HA -0.180 4.477 4.660 -0.004 0.000 0.304 232 W C 1.832 178.352 176.519 0.002 0.000 1.212 232 W CA 1.436 58.755 57.345 -0.043 0.000 1.264 232 W CB -0.455 28.923 29.460 -0.136 0.000 1.142 232 W HN 0.068 nan 8.180 nan 0.000 0.512 233 L N 0.104 121.244 121.223 -0.139 0.000 2.012 233 L HA -0.320 4.016 4.340 -0.006 0.000 0.210 233 L C 2.673 179.375 176.870 -0.280 0.000 1.073 233 L CA 1.977 56.630 54.840 -0.312 0.000 0.748 233 L CB -0.762 41.240 42.059 -0.095 0.000 0.891 233 L HN 0.055 nan 8.230 nan 0.000 0.431 234 M N -1.465 118.031 119.600 -0.174 0.000 2.108 234 M HA -0.268 4.208 4.480 -0.006 0.000 0.261 234 M C 2.128 178.495 176.300 0.112 0.000 1.066 234 M CA 1.681 56.964 55.300 -0.028 0.000 1.107 234 M CB -0.219 32.449 32.600 0.113 0.000 1.356 234 M HN 0.252 nan 8.290 nan 0.000 0.406 235 M N -0.536 119.064 119.600 0.000 0.000 2.557 235 M HA -0.084 4.392 4.480 -0.006 0.000 0.259 235 M C 1.233 177.364 176.300 -0.282 0.000 1.086 235 M CA 1.075 56.341 55.300 -0.058 0.000 1.096 235 M CB -0.515 32.020 32.600 -0.109 0.000 1.424 235 M HN 0.253 nan 8.290 nan 0.000 0.488 236 Q N -0.434 119.164 119.800 -0.337 0.000 2.282 236 Q HA 0.177 4.514 4.340 -0.006 0.000 0.206 236 Q C 0.520 176.443 176.000 -0.128 0.000 0.878 236 Q CA 0.182 55.769 55.803 -0.360 0.000 0.944 236 Q CB 0.317 28.646 28.738 -0.682 0.000 1.100 236 Q HN 0.425 nan 8.270 nan 0.000 0.509 237 Q N 0.836 120.663 119.800 0.045 0.000 2.492 237 Q HA 0.077 4.414 4.340 -0.006 0.000 0.238 237 Q C -1.364 174.769 176.000 0.221 0.000 1.045 237 Q CA -1.223 54.656 55.803 0.126 0.000 0.934 237 Q CB -0.179 28.656 28.738 0.162 0.000 1.276 237 Q HN -0.026 nan 8.270 nan 0.000 0.521 238 P HA -0.051 nan 4.420 nan 0.000 0.216 238 P C -0.233 177.179 177.300 0.186 0.000 1.153 238 P CA 1.268 64.457 63.100 0.148 0.000 0.844 238 P CB 0.467 32.216 31.700 0.081 0.000 0.787 239 E N -0.436 119.817 120.200 0.088 0.000 2.227 239 E HA 0.330 4.676 4.350 -0.006 0.000 0.268 239 E C -2.473 173.955 176.600 -0.286 0.000 0.907 239 E CA -2.438 53.915 56.400 -0.078 0.000 0.786 239 E CB 1.259 30.924 29.700 -0.058 0.000 1.191 239 E HN 0.095 nan 8.360 nan 0.000 0.411 240 P HA 0.313 nan 4.420 nan 0.000 0.284 240 P C -0.654 176.454 177.300 -0.320 0.000 1.253 240 P CA -0.096 62.504 63.100 -0.833 0.000 0.800 240 P CB 1.570 32.536 31.700 -1.224 0.000 0.961 241 D N 0.764 121.070 120.400 -0.156 0.000 2.643 241 D HA 0.286 4.923 4.640 -0.006 0.000 0.283 241 D C -1.458 174.681 176.300 -0.269 0.000 1.242 241 D CA -0.229 53.631 54.000 -0.235 0.000 0.863 241 D CB 2.288 42.901 40.800 -0.312 0.000 1.382 241 D HN 0.223 nan 8.370 nan 0.000 0.444 242 D N 0.252 120.383 120.400 -0.448 0.000 2.252 242 D HA 0.472 5.108 4.640 -0.006 0.000 0.245 242 D C -0.772 175.200 176.300 -0.547 0.000 1.009 242 D CA -0.020 53.811 54.000 -0.281 0.000 0.870 242 D CB 1.439 42.176 40.800 -0.104 0.000 1.251 242 D HN 0.268 nan 8.370 nan 0.000 0.460 243 Y N -0.748 119.583 120.300 0.052 0.000 2.534 243 Y HA 0.324 4.871 4.550 -0.006 0.000 0.345 243 Y C -0.184 175.756 175.900 0.066 0.000 1.031 243 Y CA -1.160 56.967 58.100 0.045 0.000 1.022 243 Y CB 1.803 40.263 38.460 0.001 0.000 1.292 243 Y HN 0.004 nan 8.280 nan 0.000 0.459 244 V N 4.892 124.954 119.914 0.247 0.000 2.385 244 V HA 0.284 4.400 4.120 -0.006 0.000 0.269 244 V C -0.472 175.684 176.094 0.103 0.000 1.043 244 V CA -0.426 62.021 62.300 0.244 0.000 0.906 244 V CB 0.602 32.572 31.823 0.246 0.000 0.995 244 V HN 0.437 nan 8.190 nan 0.000 0.467 245 I N 5.472 126.060 120.570 0.031 0.000 2.330 245 I HA 0.769 4.935 4.170 -0.006 0.000 0.286 245 I C 0.330 176.373 176.117 -0.124 0.000 1.025 245 I CA 0.038 61.125 61.300 -0.354 0.000 1.197 245 I CB 0.824 38.383 38.000 -0.735 0.000 1.358 245 I HN 0.725 nan 8.210 nan 0.000 0.467 246 A N 4.371 127.173 122.820 -0.031 0.000 2.557 246 A HA 0.636 4.953 4.320 -0.006 0.000 0.292 246 A C 0.559 178.292 177.584 0.248 0.000 1.139 246 A CA 0.148 52.269 52.037 0.141 0.000 0.665 246 A CB 1.078 19.869 19.000 -0.348 0.000 1.285 246 A HN 0.593 nan 8.150 nan 0.000 0.433 247 T N -3.384 111.316 114.554 0.244 0.000 3.051 247 T HA 0.429 4.775 4.350 -0.006 0.000 0.255 247 T C 1.552 176.288 174.700 0.059 0.000 1.085 247 T CA 1.450 63.672 62.100 0.203 0.000 1.109 247 T CB 0.189 69.221 68.868 0.274 0.000 0.921 247 T HN 2.703 nan 8.240 nan 0.000 0.488 248 G N 1.752 110.530 108.800 -0.037 0.000 2.199 248 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.254 248 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.254 248 G C -0.136 174.710 174.900 -0.091 0.000 0.982 248 G CA 0.328 45.375 45.100 -0.089 0.000 0.632 248 G HN 1.011 nan 8.290 nan 0.000 0.529 249 E N -0.403 119.755 120.200 -0.070 0.000 2.392 249 E HA 0.759 5.105 4.350 -0.006 0.000 0.269 249 E C -0.300 176.179 176.600 -0.201 0.000 0.924 249 E CA -0.398 55.921 56.400 -0.136 0.000 0.784 249 E CB 1.934 31.563 29.700 -0.118 0.000 1.292 249 E HN 0.579 nan 8.360 nan 0.000 0.447 250 T N -1.410 112.927 114.554 -0.363 0.000 2.901 250 T HA 0.538 4.885 4.350 -0.006 0.000 0.293 250 T C -0.741 173.529 174.700 -0.715 0.000 1.084 250 T CA -0.796 61.058 62.100 -0.410 0.000 1.008 250 T CB 1.511 70.214 68.868 -0.276 0.000 1.170 250 T HN 0.570 nan 8.240 nan 0.000 0.509 251 H N 0.098 119.004 119.070 -0.273 0.000 2.980 251 H HA 0.497 5.050 4.556 -0.005 0.000 0.367 251 H C -0.090 175.230 175.328 -0.014 0.000 1.206 251 H CA -0.617 55.311 56.048 -0.199 0.000 1.126 251 H CB 2.013 31.435 29.762 -0.567 0.000 1.838 251 H HN 1.011 nan 8.280 nan 0.000 0.552 252 T N -1.813 112.876 114.554 0.225 0.000 2.849 252 T HA 0.180 4.526 4.350 -0.006 0.000 0.284 252 T C 1.508 176.476 174.700 0.445 0.000 1.004 252 T CA -0.664 61.565 62.100 0.214 0.000 1.021 252 T CB 0.812 69.742 68.868 0.104 0.000 1.013 252 T HN 0.246 nan 8.240 nan 0.000 0.527 253 V N 1.028 121.164 119.914 0.371 0.000 2.594 253 V HA -0.087 4.029 4.120 -0.006 0.000 0.253 253 V C 2.939 179.210 176.094 0.296 0.000 1.069 253 V CA 1.855 64.405 62.300 0.416 0.000 1.082 253 V CB -1.043 30.938 31.823 0.263 0.000 0.680 253 V HN 0.898 nan 8.190 nan 0.000 0.469 254 R N 0.242 120.815 120.500 0.120 0.000 2.066 254 R HA -0.175 4.161 4.340 -0.006 0.000 0.232 254 R C 2.307 178.717 176.300 0.183 0.000 1.131 254 R CA 1.845 57.896 56.100 -0.082 0.000 0.955 254 R CB -0.174 29.861 30.300 -0.442 0.000 0.851 254 R HN 0.598 nan 8.270 nan 0.000 0.432 255 E N -0.513 119.851 120.200 0.273 0.000 2.118 255 E HA -0.237 4.110 4.350 -0.006 0.000 0.195 255 E C 1.743 178.603 176.600 0.434 0.000 0.992 255 E CA 1.470 58.094 56.400 0.373 0.000 0.804 255 E CB -0.188 29.777 29.700 0.443 0.000 0.741 255 E HN 0.330 nan 8.360 nan 0.000 0.458 256 F N 0.801 120.978 119.950 0.379 0.000 2.084 256 F HA -0.224 4.299 4.527 -0.006 0.000 0.296 256 F C 2.254 178.125 175.800 0.118 0.000 1.111 256 F CA 1.017 59.141 58.000 0.208 0.000 1.224 256 F CB -0.102 38.950 39.000 0.087 0.000 0.991 256 F HN -0.194 nan 8.300 nan 0.000 0.471 257 V N 0.345 120.552 119.914 0.489 0.000 2.252 257 V HA -0.369 3.748 4.120 -0.006 0.000 0.249 257 V C 2.277 178.568 176.094 0.328 0.000 1.056 257 V CA 2.395 64.940 62.300 0.408 0.000 1.022 257 V CB -0.813 31.304 31.823 0.491 0.000 0.641 257 V HN 0.409 nan 8.190 nan 0.000 0.445 258 E N 0.191 120.641 120.200 0.417 0.000 2.012 258 E HA -0.277 4.069 4.350 -0.006 0.000 0.197 258 E C 2.332 179.019 176.600 0.145 0.000 1.007 258 E CA 1.770 58.370 56.400 0.333 0.000 0.816 258 E CB -0.124 29.858 29.700 0.469 0.000 0.762 258 E HN 0.563 nan 8.360 nan 0.000 0.451 259 K N -0.049 120.394 120.400 0.071 0.000 2.074 259 K HA -0.199 4.117 4.320 -0.006 0.000 0.209 259 K C 2.124 178.654 176.600 -0.117 0.000 1.048 259 K CA 1.236 57.481 56.287 -0.071 0.000 0.926 259 K CB -0.195 32.169 32.500 -0.226 0.000 0.713 259 K HN 0.162 nan 8.250 nan 0.000 0.444 260 A N 1.475 124.218 122.820 -0.129 0.000 1.873 260 A HA -0.062 4.255 4.320 -0.006 0.000 0.215 260 A C 2.411 180.014 177.584 0.032 0.000 1.186 260 A CA 1.655 53.638 52.037 -0.090 0.000 0.616 260 A CB -0.734 18.242 19.000 -0.039 0.000 0.823 260 A HN 0.322 nan 8.150 nan 0.000 0.442 261 A N -0.148 122.737 122.820 0.108 0.000 1.940 261 A HA -0.222 4.094 4.320 -0.006 0.000 0.219 261 A C 2.125 179.811 177.584 0.169 0.000 1.176 261 A CA 2.093 54.266 52.037 0.227 0.000 0.631 261 A CB -0.482 18.613 19.000 0.157 0.000 0.814 261 A HN 0.551 nan 8.150 nan 0.000 0.446 262 K N -0.510 119.931 120.400 0.069 0.000 2.283 262 K HA -0.051 4.265 4.320 -0.006 0.000 0.202 262 K C 1.440 178.022 176.600 -0.030 0.000 1.048 262 K CA 1.056 57.354 56.287 0.019 0.000 0.948 262 K CB -0.139 32.364 32.500 0.005 0.000 0.742 262 K HN 0.443 nan 8.250 nan 0.000 0.458 263 I N 0.665 121.211 120.570 -0.040 0.000 2.716 263 I HA -0.062 4.104 4.170 -0.006 0.000 0.259 263 I C 1.773 177.838 176.117 -0.087 0.000 1.172 263 I CA 0.629 61.889 61.300 -0.066 0.000 1.478 263 I CB -0.570 37.385 38.000 -0.076 0.000 1.104 263 I HN 0.079 nan 8.210 nan 0.000 0.439 264 A N 0.272 123.039 122.820 -0.088 0.000 2.370 264 A HA 0.448 4.765 4.320 -0.006 0.000 0.238 264 A C 1.804 179.083 177.584 -0.508 0.000 1.289 264 A CA 0.646 52.552 52.037 -0.219 0.000 0.885 264 A CB -0.691 18.260 19.000 -0.082 0.000 0.961 264 A HN 0.523 nan 8.150 nan 0.000 0.499 265 G N -1.369 107.231 108.800 -0.333 0.000 2.234 265 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.260 265 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.260 265 G C 0.135 174.841 174.900 -0.324 0.000 0.987 265 G CA 0.400 45.285 45.100 -0.359 0.000 0.625 265 G HN 0.370 nan 8.290 nan 0.000 0.532 266 F N 0.768 120.664 119.950 -0.090 0.000 2.426 266 F HA 0.571 5.096 4.527 -0.003 0.000 0.309 266 F C 0.999 176.746 175.800 -0.088 0.000 1.246 266 F CA -0.074 57.869 58.000 -0.095 0.000 1.229 266 F CB 0.537 39.474 39.000 -0.105 0.000 1.255 266 F HN 0.001 nan 8.300 nan 0.000 0.558 267 D N 0.590 121.067 120.400 0.129 0.000 2.846 267 D HA 0.229 4.865 4.640 -0.006 0.000 0.279 267 D C -0.867 175.393 176.300 -0.067 0.000 1.222 267 D CA -0.129 53.881 54.000 0.017 0.000 0.769 267 D CB -0.039 40.763 40.800 0.004 0.000 1.299 267 D HN 0.109 nan 8.370 nan 0.000 0.537 268 I N 1.572 122.056 120.570 -0.144 0.000 2.845 268 I HA 0.212 4.378 4.170 -0.006 0.000 0.296 268 I C 0.955 176.826 176.117 -0.409 0.000 1.216 268 I CA 0.606 61.675 61.300 -0.384 0.000 1.438 268 I CB -0.455 37.175 38.000 -0.617 0.000 1.342 268 I HN 0.409 nan 8.210 nan 0.000 0.577 269 E N 6.911 126.844 120.200 -0.446 0.000 2.218 269 E HA 0.411 4.758 4.350 -0.006 0.000 0.263 269 E C -1.531 174.879 176.600 -0.317 0.000 0.879 269 E CA -0.717 55.522 56.400 -0.269 0.000 0.762 269 E CB 0.945 30.571 29.700 -0.123 0.000 1.166 269 E HN 0.516 nan 8.360 nan 0.000 0.415 270 W N 1.630 122.946 121.300 0.026 0.000 2.335 270 W HA 0.525 5.181 4.660 -0.006 0.000 0.306 270 W C -0.194 176.338 176.519 0.022 0.000 1.216 270 W CA -0.489 56.872 57.345 0.028 0.000 1.237 270 W CB 1.434 30.919 29.460 0.043 0.000 1.243 270 W HN 0.457 nan 8.180 nan 0.000 0.493 271 V N 3.666 123.730 119.914 0.250 0.000 2.789 271 V HA 0.916 5.032 4.120 -0.006 0.000 0.311 271 V C 0.472 176.649 176.094 0.139 0.000 1.073 271 V CA -0.393 61.995 62.300 0.146 0.000 0.921 271 V CB 1.157 33.023 31.823 0.071 0.000 1.009 271 V HN 0.937 nan 8.190 nan 0.000 0.426 272 G N 3.195 112.052 108.800 0.095 0.000 2.655 272 G HA2 0.071 4.027 3.960 -0.006 0.000 0.680 272 G HA3 0.071 4.027 3.960 -0.006 0.000 0.680 272 G C -0.981 173.955 174.900 0.061 0.000 1.302 272 G CA 0.098 45.237 45.100 0.065 0.000 0.872 272 G HN 1.019 nan 8.290 nan 0.000 0.540 273 E N -0.969 119.247 120.200 0.026 0.000 2.412 273 E HA 0.550 4.896 4.350 -0.006 0.000 0.279 273 E C 0.995 177.579 176.600 -0.026 0.000 0.984 273 E CA 0.349 56.757 56.400 0.015 0.000 0.788 273 E CB 1.426 31.135 29.700 0.015 0.000 1.277 273 E HN 2.461 nan 8.360 nan 0.000 0.455 274 G N 2.785 111.580 108.800 -0.008 0.000 2.672 274 G HA2 -0.376 3.580 3.960 -0.006 0.000 0.324 274 G HA3 -0.376 3.580 3.960 -0.006 0.000 0.324 274 G C 0.884 175.609 174.900 -0.292 0.000 1.286 274 G CA 0.517 45.574 45.100 -0.072 0.000 1.004 274 G HN 0.731 nan 8.290 nan 0.000 0.548 275 I N 1.800 121.977 120.570 -0.656 0.000 3.083 275 I HA 0.022 4.188 4.170 -0.006 0.000 0.273 275 I C 1.352 177.313 176.117 -0.259 0.000 1.297 275 I CA 1.083 61.987 61.300 -0.660 0.000 1.452 275 I CB -0.222 37.325 38.000 -0.755 0.000 1.078 275 I HN 0.386 nan 8.210 nan 0.000 0.484 276 N N 1.187 119.790 118.700 -0.162 0.000 2.275 276 N HA 0.081 4.817 4.740 -0.006 0.000 0.236 276 N C -0.179 175.328 175.510 -0.006 0.000 1.154 276 N CA 0.011 53.019 53.050 -0.071 0.000 0.866 276 N CB 0.429 38.880 38.487 -0.060 0.000 1.093 276 N HN 0.445 nan 8.380 nan 0.000 0.515 277 E N 1.287 121.499 120.200 0.019 0.000 2.331 277 E HA 0.200 4.546 4.350 -0.006 0.000 0.272 277 E C -0.666 176.037 176.600 0.171 0.000 1.036 277 E CA 0.192 56.656 56.400 0.106 0.000 0.864 277 E CB 0.719 30.480 29.700 0.101 0.000 1.035 277 E HN -0.008 nan 8.360 nan 0.000 0.408 278 K N 1.291 121.835 120.400 0.240 0.000 2.527 278 K HA 0.445 4.761 4.320 -0.006 0.000 0.260 278 K C -0.822 175.891 176.600 0.187 0.000 0.937 278 K CA -0.933 55.475 56.287 0.201 0.000 0.826 278 K CB 2.160 34.704 32.500 0.074 0.000 1.359 278 K HN 0.531 nan 8.250 nan 0.000 0.434 279 G N 2.102 110.877 108.800 -0.043 0.000 2.379 279 G HA2 0.667 4.623 3.960 -0.006 0.000 0.327 279 G HA3 0.667 4.623 3.960 -0.006 0.000 0.327 279 G C -0.592 174.069 174.900 -0.399 0.000 1.145 279 G CA -0.567 44.175 45.100 -0.596 0.000 0.905 279 G HN 0.430 nan 8.290 nan 0.000 0.466 280 I N 1.271 121.607 120.570 -0.391 0.000 2.509 280 I HA 0.198 4.364 4.170 -0.006 0.000 0.293 280 I C -1.057 174.917 176.117 -0.238 0.000 1.020 280 I CA -0.860 60.291 61.300 -0.249 0.000 1.088 280 I CB 2.501 40.412 38.000 -0.148 0.000 1.267 280 I HN 0.379 nan 8.210 nan 0.000 0.430 281 D N 5.689 125.983 120.400 -0.176 0.000 2.365 281 D HA 0.168 4.804 4.640 -0.006 0.000 0.237 281 D C 1.184 177.459 176.300 -0.042 0.000 1.190 281 D CA -0.236 53.715 54.000 -0.083 0.000 0.867 281 D CB 0.848 41.658 40.800 0.018 0.000 1.050 281 D HN 0.254 nan 8.370 nan 0.000 0.491 282 R N 3.292 123.765 120.500 -0.044 0.000 2.083 282 R HA -0.136 4.201 4.340 -0.006 0.000 0.237 282 R C 1.426 177.720 176.300 -0.011 0.000 1.137 282 R CA 0.858 56.940 56.100 -0.030 0.000 0.951 282 R CB -0.906 29.378 30.300 -0.028 0.000 0.851 282 R HN 0.574 nan 8.270 nan 0.000 0.434 283 N N 0.311 119.012 118.700 0.001 0.000 2.144 283 N HA -0.167 4.569 4.740 -0.006 0.000 0.195 283 N C 1.445 176.957 175.510 0.004 0.000 1.006 283 N CA 2.314 55.365 53.050 0.002 0.000 0.880 283 N CB -0.252 38.237 38.487 0.004 0.000 1.018 283 N HN 0.501 nan 8.380 nan 0.000 0.443 284 T N -4.451 110.113 114.554 0.016 0.000 3.170 284 T HA 0.369 4.715 4.350 -0.006 0.000 0.288 284 T C 0.804 175.502 174.700 -0.002 0.000 0.992 284 T CA 0.275 62.382 62.100 0.012 0.000 0.909 284 T CB 0.212 69.100 68.868 0.034 0.000 1.133 284 T HN 0.263 nan 8.240 nan 0.000 0.530 285 G N 2.136 110.928 108.800 -0.014 0.000 2.357 285 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.282 285 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.282 285 G C -0.400 174.480 174.900 -0.032 0.000 0.910 285 G CA 0.399 45.483 45.100 -0.026 0.000 1.267 285 G HN 0.748 nan 8.290 nan 0.000 0.476 286 K N -0.768 119.603 120.400 -0.048 0.000 2.502 286 K HA 0.491 4.807 4.320 -0.006 0.000 0.257 286 K C -0.332 176.208 176.600 -0.100 0.000 0.938 286 K CA -1.145 55.107 56.287 -0.058 0.000 0.819 286 K CB 2.649 35.124 32.500 -0.042 0.000 1.333 286 K HN 0.008 nan 8.250 nan 0.000 0.434 287 V N 4.512 124.372 119.914 -0.090 0.000 2.405 287 V HA 0.090 4.207 4.120 -0.006 0.000 0.264 287 V C 0.986 176.998 176.094 -0.136 0.000 1.048 287 V CA 0.333 62.569 62.300 -0.108 0.000 0.966 287 V CB -0.039 31.745 31.823 -0.065 0.000 1.015 287 V HN 0.710 nan 8.190 nan 0.000 0.477 288 I N 4.361 124.803 120.570 -0.212 0.000 2.729 288 I HA 0.104 4.271 4.170 -0.006 0.000 0.256 288 I C 0.386 176.400 176.117 -0.172 0.000 1.115 288 I CA 0.688 61.827 61.300 -0.267 0.000 1.446 288 I CB 0.356 38.042 38.000 -0.524 0.000 1.176 288 I HN 0.326 nan 8.210 nan 0.000 0.446 289 V N 2.926 122.756 119.914 -0.140 0.000 2.427 289 V HA 0.304 4.421 4.120 -0.006 0.000 0.286 289 V C -0.397 175.754 176.094 0.095 0.000 1.034 289 V CA -0.441 61.870 62.300 0.019 0.000 0.893 289 V CB 1.071 32.975 31.823 0.135 0.000 0.982 289 V HN 0.392 nan 8.190 nan 0.000 0.452 290 E N 3.611 123.880 120.200 0.115 0.000 2.356 290 E HA 0.732 5.078 4.350 -0.006 0.000 0.275 290 E C -1.846 174.831 176.600 0.128 0.000 0.904 290 E CA -0.902 55.563 56.400 0.109 0.000 0.757 290 E CB 2.325 32.054 29.700 0.048 0.000 1.232 290 E HN 0.262 nan 8.360 nan 0.000 0.442 291 V N 1.671 121.651 119.914 0.110 0.000 2.617 291 V HA 0.588 4.704 4.120 -0.006 0.000 0.298 291 V C -0.044 176.072 176.094 0.036 0.000 1.048 291 V CA -0.309 62.061 62.300 0.116 0.000 0.964 291 V CB 1.328 33.215 31.823 0.107 0.000 1.004 291 V HN 0.825 nan 8.190 nan 0.000 0.466 292 S N 1.387 117.109 115.700 0.036 0.000 2.548 292 S HA 0.401 4.867 4.470 -0.006 0.000 0.286 292 S C 0.520 175.095 174.600 -0.042 0.000 1.098 292 S CA -0.484 57.671 58.200 -0.075 0.000 0.930 292 S CB 1.873 64.947 63.200 -0.211 0.000 1.070 292 S HN 0.801 nan 8.310 nan 0.000 0.480 293 E N 0.890 121.050 120.200 -0.065 0.000 2.267 293 E HA -0.220 4.126 4.350 -0.006 0.000 0.197 293 E C 1.546 178.147 176.600 0.002 0.000 0.998 293 E CA 1.491 57.891 56.400 -0.000 0.000 0.830 293 E CB -0.029 29.649 29.700 -0.036 0.000 0.751 293 E HN 0.812 nan 8.360 nan 0.000 0.491 294 E N -0.539 119.565 120.200 -0.159 0.000 2.072 294 E HA -0.146 4.201 4.350 -0.006 0.000 0.191 294 E C 1.102 177.694 176.600 -0.014 0.000 0.985 294 E CA 0.961 57.225 56.400 -0.227 0.000 0.801 294 E CB -0.050 29.294 29.700 -0.594 0.000 0.750 294 E HN 0.423 nan 8.360 nan 0.000 0.452 295 F N -0.615 119.390 119.950 0.091 0.000 2.695 295 F HA 0.184 4.708 4.527 -0.006 0.000 0.303 295 F C 0.466 176.337 175.800 0.119 0.000 1.091 295 F CA -0.994 57.056 58.000 0.084 0.000 1.300 295 F CB 0.444 39.491 39.000 0.079 0.000 1.071 295 F HN -0.068 nan 8.300 nan 0.000 0.578 296 F N 3.093 123.129 119.950 0.144 0.000 2.420 296 F HA 0.467 4.990 4.527 -0.006 0.000 0.352 296 F C 0.140 175.981 175.800 0.069 0.000 1.108 296 F CA -0.730 57.326 58.000 0.093 0.000 1.162 296 F CB 0.303 39.333 39.000 0.050 0.000 1.118 296 F HN -0.198 nan 8.300 nan 0.000 0.510 297 R N 6.167 126.257 120.500 -0.682 0.000 2.725 297 R HA 0.433 4.770 4.340 -0.006 0.000 0.277 297 R C -2.781 173.086 176.300 -0.722 0.000 0.987 297 R CA -2.486 53.334 56.100 -0.468 0.000 0.901 297 R CB 1.119 31.293 30.300 -0.210 0.000 1.207 297 R HN 0.394 nan 8.270 nan 0.000 0.463 298 P HA 0.054 nan 4.420 nan 0.000 0.269 298 P C -0.460 176.725 177.300 -0.192 0.000 1.209 298 P CA -0.282 62.669 63.100 -0.248 0.000 0.776 298 P CB 0.466 32.120 31.700 -0.076 0.000 0.876 299 A N 3.129 125.874 122.820 -0.124 0.000 2.524 299 A HA -0.009 4.307 4.320 -0.006 0.000 0.271 299 A C 0.313 177.862 177.584 -0.058 0.000 1.097 299 A CA 0.072 52.062 52.037 -0.078 0.000 0.791 299 A CB -1.009 17.972 19.000 -0.032 0.000 1.028 299 A HN 0.492 nan 8.150 nan 0.000 0.518 300 E N 1.827 121.993 120.200 -0.058 0.000 2.568 300 E HA 0.084 4.431 4.350 -0.006 0.000 0.262 300 E C 1.019 177.601 176.600 -0.029 0.000 0.961 300 E CA 0.443 56.821 56.400 -0.037 0.000 0.945 300 E CB 0.195 29.879 29.700 -0.026 0.000 0.924 300 E HN 0.370 nan 8.360 nan 0.000 0.467 301 V N 1.559 121.459 119.914 -0.023 0.000 2.788 301 V HA -0.096 4.021 4.120 -0.006 0.000 0.251 301 V C 0.265 176.345 176.094 -0.023 0.000 1.068 301 V CA 0.943 63.229 62.300 -0.024 0.000 1.090 301 V CB -0.205 31.603 31.823 -0.025 0.000 0.710 301 V HN 0.583 nan 8.190 nan 0.000 0.467 302 D N 2.219 122.609 120.400 -0.015 0.000 2.402 302 D HA 0.265 4.901 4.640 -0.006 0.000 0.235 302 D C 0.144 176.445 176.300 0.002 0.000 1.226 302 D CA 0.127 54.124 54.000 -0.004 0.000 0.918 302 D CB 0.442 41.252 40.800 0.017 0.000 1.043 302 D HN 0.375 nan 8.370 nan 0.000 0.506 303 I N 1.993 122.556 120.570 -0.011 0.000 2.494 303 I HA 0.027 4.193 4.170 -0.006 0.000 0.289 303 I C 0.616 176.742 176.117 0.014 0.000 1.106 303 I CA -0.067 61.223 61.300 -0.017 0.000 1.369 303 I CB 0.222 38.200 38.000 -0.036 0.000 1.410 303 I HN 0.098 nan 8.210 nan 0.000 0.523 304 L N 7.911 129.162 121.223 0.048 0.000 2.259 304 L HA 0.541 4.878 4.340 -0.006 0.000 0.288 304 L C -0.507 176.488 176.870 0.208 0.000 1.051 304 L CA -0.365 54.575 54.840 0.168 0.000 0.824 304 L CB 1.358 43.524 42.059 0.178 0.000 1.206 304 L HN 0.480 nan 8.230 nan 0.000 0.429 305 V N 3.750 123.761 119.914 0.161 0.000 2.711 305 V HA 0.725 4.841 4.120 -0.006 0.000 0.304 305 V C -0.133 175.714 176.094 -0.411 0.000 1.097 305 V CA -0.242 62.002 62.300 -0.093 0.000 0.906 305 V CB 2.087 33.838 31.823 -0.120 0.000 1.015 305 V HN 0.660 nan 8.190 nan 0.000 0.427 306 G N 3.371 111.568 108.800 -1.004 0.000 2.367 306 G HA2 0.376 4.332 3.960 -0.006 0.000 0.314 306 G HA3 0.376 4.332 3.960 -0.006 0.000 0.314 306 G C -0.562 174.077 174.900 -0.435 0.000 1.130 306 G CA -0.551 43.935 45.100 -1.022 0.000 0.864 306 G HN 0.723 nan 8.290 nan 0.000 0.486 307 N N 2.224 120.766 118.700 -0.264 0.000 2.589 307 N HA 0.286 5.022 4.740 -0.006 0.000 0.232 307 N C -1.787 173.690 175.510 -0.056 0.000 1.015 307 N CA -2.318 50.655 53.050 -0.129 0.000 0.931 307 N CB 1.881 40.308 38.487 -0.100 0.000 1.150 307 N HN 0.188 nan 8.380 nan 0.000 0.512 308 P HA 0.062 nan 4.420 nan 0.000 0.255 308 P C 0.505 177.876 177.300 0.118 0.000 1.427 308 P CA 0.152 63.309 63.100 0.095 0.000 0.863 308 P CB -0.024 31.801 31.700 0.209 0.000 1.444 309 E N 1.133 121.374 120.200 0.068 0.000 2.110 309 E HA -0.215 4.131 4.350 -0.006 0.000 0.193 309 E C 1.931 178.592 176.600 0.101 0.000 0.988 309 E CA 0.797 57.237 56.400 0.067 0.000 0.804 309 E CB -0.456 29.264 29.700 0.033 0.000 0.745 309 E HN 0.140 nan 8.360 nan 0.000 0.458 310 K N 0.775 121.250 120.400 0.125 0.000 2.147 310 K HA -0.122 4.194 4.320 -0.006 0.000 0.205 310 K C 2.128 178.890 176.600 0.269 0.000 1.049 310 K CA 1.168 57.564 56.287 0.181 0.000 0.936 310 K CB -0.207 32.399 32.500 0.176 0.000 0.722 310 K HN 0.234 nan 8.250 nan 0.000 0.446 311 A N 0.734 123.702 122.820 0.247 0.000 2.015 311 A HA -0.143 4.174 4.320 -0.006 0.000 0.219 311 A C 1.972 179.633 177.584 0.129 0.000 1.163 311 A CA 1.336 53.459 52.037 0.143 0.000 0.646 311 A CB -0.371 18.730 19.000 0.169 0.000 0.806 311 A HN 0.432 nan 8.150 nan 0.000 0.448 312 M N 0.095 119.779 119.600 0.140 0.000 2.098 312 M HA -0.017 4.460 4.480 -0.006 0.000 0.262 312 M C 1.990 178.328 176.300 0.064 0.000 1.072 312 M CA 2.219 57.571 55.300 0.086 0.000 1.133 312 M CB -0.428 32.204 32.600 0.053 0.000 1.344 312 M HN 0.368 nan 8.290 nan 0.000 0.414 313 K N -0.116 120.329 120.400 0.075 0.000 2.044 313 K HA -0.225 4.092 4.320 -0.006 0.000 0.210 313 K C 1.672 178.316 176.600 0.073 0.000 1.049 313 K CA 1.947 58.275 56.287 0.069 0.000 0.927 313 K CB -0.055 32.491 32.500 0.078 0.000 0.713 313 K HN 0.424 nan 8.250 nan 0.000 0.443 314 K N -0.388 120.072 120.400 0.102 0.000 2.276 314 K HA 0.100 4.416 4.320 -0.006 0.000 0.198 314 K C 1.973 178.575 176.600 0.003 0.000 1.052 314 K CA 0.445 56.788 56.287 0.094 0.000 0.984 314 K CB 0.340 32.984 32.500 0.241 0.000 0.836 314 K HN 0.150 nan 8.250 nan 0.000 0.490 315 L N -0.436 120.748 121.223 -0.064 0.000 2.515 315 L HA 0.247 4.583 4.340 -0.006 0.000 0.223 315 L C 1.028 177.908 176.870 0.018 0.000 1.079 315 L CA 0.359 55.145 54.840 -0.090 0.000 0.857 315 L CB 0.153 42.080 42.059 -0.219 0.000 1.050 315 L HN 0.390 nan 8.230 nan 0.000 0.476 316 G N 0.149 108.976 108.800 0.044 0.000 2.147 316 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.244 316 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.244 316 G C -0.329 174.609 174.900 0.064 0.000 1.005 316 G CA 0.069 45.195 45.100 0.043 0.000 0.713 316 G HN 0.375 nan 8.290 nan 0.000 0.515 317 W N 1.340 122.595 121.300 -0.074 0.000 2.438 317 W HA 0.689 5.345 4.660 -0.007 0.000 0.324 317 W C 0.339 176.819 176.519 -0.065 0.000 1.119 317 W CA -0.208 57.092 57.345 -0.075 0.000 1.221 317 W CB 0.812 30.198 29.460 -0.124 0.000 1.253 317 W HN 0.481 nan 8.180 nan 0.000 0.555 318 K N 4.256 123.925 120.400 -1.218 0.000 2.625 318 K HA 0.502 4.818 4.320 -0.006 0.000 0.284 318 K C -3.064 172.672 176.600 -1.440 0.000 0.984 318 K CA -1.837 53.780 56.287 -1.116 0.000 0.865 318 K CB 1.553 33.792 32.500 -0.435 0.000 1.468 318 K HN 0.079 nan 8.250 nan 0.000 0.407 319 P HA 0.133 nan 4.420 nan 0.000 0.268 319 P C -0.779 176.357 177.300 -0.273 0.000 1.204 319 P CA -0.426 62.405 63.100 -0.448 0.000 0.768 319 P CB 0.454 32.108 31.700 -0.076 0.000 0.842 320 R N 0.590 121.003 120.500 -0.145 0.000 2.629 320 R HA 0.262 4.598 4.340 -0.006 0.000 0.408 320 R C -0.442 175.853 176.300 -0.008 0.000 1.057 320 R CA -0.038 56.010 56.100 -0.086 0.000 1.119 320 R CB 0.585 30.826 30.300 -0.098 0.000 1.403 320 R HN 0.407 nan 8.270 nan 0.000 0.576 321 T N 0.738 115.313 114.554 0.034 0.000 2.971 321 T HA 0.188 4.534 4.350 -0.006 0.000 0.304 321 T C -0.043 174.693 174.700 0.060 0.000 1.038 321 T CA -0.649 61.466 62.100 0.026 0.000 1.007 321 T CB 2.280 71.163 68.868 0.026 0.000 1.055 321 T HN 0.158 nan 8.240 nan 0.000 0.451 322 T N 0.341 114.912 114.554 0.028 0.000 2.882 322 T HA 0.385 4.731 4.350 -0.006 0.000 0.287 322 T C 1.159 175.924 174.700 0.108 0.000 1.014 322 T CA -0.710 61.440 62.100 0.083 0.000 1.049 322 T CB 0.427 69.322 68.868 0.044 0.000 1.001 322 T HN 0.370 nan 8.240 nan 0.000 0.525 323 F N 1.317 121.282 119.950 0.024 0.000 2.126 323 F HA -0.106 4.418 4.527 -0.004 0.000 0.299 323 F C 1.857 177.565 175.800 -0.152 0.000 1.096 323 F CA 1.791 59.769 58.000 -0.036 0.000 1.255 323 F CB -0.667 38.222 39.000 -0.185 0.000 0.997 323 F HN 0.646 nan 8.300 nan 0.000 0.479 324 D N 0.311 120.573 120.400 -0.230 0.000 2.097 324 D HA -0.193 4.443 4.640 -0.006 0.000 0.195 324 D C 2.134 178.235 176.300 -0.330 0.000 0.989 324 D CA 1.747 55.540 54.000 -0.345 0.000 0.827 324 D CB -0.368 40.342 40.800 -0.150 0.000 0.966 324 D HN 0.500 nan 8.370 nan 0.000 0.456 325 E N 0.144 120.213 120.200 -0.219 0.000 2.110 325 E HA -0.151 4.196 4.350 -0.006 0.000 0.193 325 E C 2.093 178.514 176.600 -0.297 0.000 0.988 325 E CA 0.231 56.499 56.400 -0.220 0.000 0.804 325 E CB -0.036 29.564 29.700 -0.166 0.000 0.745 325 E HN 0.091 nan 8.360 nan 0.000 0.458 326 L N 0.496 121.537 121.223 -0.303 0.000 2.017 326 L HA -0.161 4.175 4.340 -0.006 0.000 0.208 326 L C 2.139 178.794 176.870 -0.358 0.000 1.073 326 L CA 1.489 56.151 54.840 -0.296 0.000 0.745 326 L CB -0.419 41.585 42.059 -0.092 0.000 0.894 326 L HN -0.050 nan 8.230 nan 0.000 0.432 327 V N 0.095 119.637 119.914 -0.621 0.000 2.343 327 V HA -0.298 3.818 4.120 -0.006 0.000 0.247 327 V C 2.630 178.469 176.094 -0.425 0.000 1.051 327 V CA 2.047 63.876 62.300 -0.786 0.000 1.036 327 V CB -0.791 30.344 31.823 -1.146 0.000 0.654 327 V HN 0.648 nan 8.190 nan 0.000 0.451 328 E N 0.201 120.196 120.200 -0.343 0.000 2.051 328 E HA -0.214 4.133 4.350 -0.006 0.000 0.192 328 E C 2.246 178.752 176.600 -0.156 0.000 0.991 328 E CA 1.646 57.917 56.400 -0.216 0.000 0.799 328 E CB -0.172 29.415 29.700 -0.189 0.000 0.748 328 E HN 0.599 nan 8.360 nan 0.000 0.449 329 I N 0.567 121.028 120.570 -0.182 0.000 2.163 329 I HA -0.339 3.827 4.170 -0.006 0.000 0.243 329 I C 2.680 178.772 176.117 -0.041 0.000 1.085 329 I CA 1.284 62.506 61.300 -0.130 0.000 1.347 329 I CB -0.233 37.621 38.000 -0.242 0.000 1.044 329 I HN 0.286 nan 8.210 nan 0.000 0.408 330 M N -0.974 118.604 119.600 -0.037 0.000 2.123 330 M HA -0.197 4.279 4.480 -0.006 0.000 0.263 330 M C 2.405 178.737 176.300 0.053 0.000 1.069 330 M CA 1.594 56.925 55.300 0.051 0.000 1.133 330 M CB -0.312 32.351 32.600 0.105 0.000 1.356 330 M HN 0.221 nan 8.290 nan 0.000 0.415 331 M N 0.819 120.417 119.600 -0.004 0.000 2.086 331 M HA -0.160 4.316 4.480 -0.006 0.000 0.261 331 M C 1.898 178.216 176.300 0.030 0.000 1.067 331 M CA 1.853 57.163 55.300 0.017 0.000 1.116 331 M CB -0.434 32.141 32.600 -0.042 0.000 1.348 331 M HN 0.036 nan 8.290 nan 0.000 0.407 332 E N 0.150 120.350 120.200 -0.000 0.000 2.058 332 E HA -0.178 4.169 4.350 -0.006 0.000 0.194 332 E C 2.098 178.727 176.600 0.048 0.000 0.997 332 E CA 1.657 58.065 56.400 0.014 0.000 0.801 332 E CB -0.826 28.868 29.700 -0.010 0.000 0.746 332 E HN 0.621 nan 8.360 nan 0.000 0.450 333 A N 1.612 124.466 122.820 0.057 0.000 1.908 333 A HA -0.202 4.114 4.320 -0.006 0.000 0.218 333 A C 1.876 179.525 177.584 0.107 0.000 1.181 333 A CA 1.856 53.943 52.037 0.084 0.000 0.627 333 A CB -0.371 18.692 19.000 0.104 0.000 0.818 333 A HN 0.085 nan 8.150 nan 0.000 0.445 334 D N -0.660 119.816 120.400 0.128 0.000 2.347 334 D HA 0.043 4.679 4.640 -0.006 0.000 0.215 334 D C 1.824 178.230 176.300 0.177 0.000 0.976 334 D CA 0.390 54.493 54.000 0.173 0.000 0.884 334 D CB 0.038 40.973 40.800 0.224 0.000 0.915 334 D HN 0.445 nan 8.370 nan 0.000 0.526 335 L N 0.397 121.707 121.223 0.145 0.000 2.095 335 L HA -0.068 4.269 4.340 -0.006 0.000 0.204 335 L C 2.480 179.438 176.870 0.147 0.000 1.080 335 L CA 0.798 55.748 54.840 0.183 0.000 0.759 335 L CB -0.099 42.043 42.059 0.139 0.000 0.914 335 L HN -0.108 nan 8.230 nan 0.000 0.439 336 K N 0.285 120.741 120.400 0.094 0.000 2.057 336 K HA -0.187 4.129 4.320 -0.006 0.000 0.207 336 K C 2.258 178.884 176.600 0.043 0.000 1.049 336 K CA 1.256 57.575 56.287 0.053 0.000 0.931 336 K CB 0.082 32.610 32.500 0.046 0.000 0.714 336 K HN 0.152 nan 8.250 nan 0.000 0.440 337 R N 0.045 120.590 120.500 0.075 0.000 2.073 337 R HA -0.106 4.230 4.340 -0.006 0.000 0.234 337 R C 2.294 178.632 176.300 0.063 0.000 1.134 337 R CA 1.579 57.723 56.100 0.072 0.000 0.952 337 R CB -0.422 29.938 30.300 0.099 0.000 0.850 337 R HN 0.041 nan 8.270 nan 0.000 0.433 338 V N 1.200 121.176 119.914 0.102 0.000 2.332 338 V HA -0.287 3.829 4.120 -0.006 0.000 0.248 338 V C 2.346 178.383 176.094 -0.095 0.000 1.055 338 V CA 1.772 64.118 62.300 0.075 0.000 1.038 338 V CB -0.532 31.407 31.823 0.193 0.000 0.651 338 V HN 0.325 nan 8.190 nan 0.000 0.450 339 R N 0.114 120.505 120.500 -0.181 0.000 2.096 339 R HA -0.093 4.243 4.340 -0.006 0.000 0.229 339 R C 0.937 177.140 176.300 -0.161 0.000 1.134 339 R CA 1.431 57.346 56.100 -0.309 0.000 0.917 339 R CB -0.576 29.583 30.300 -0.236 0.000 0.832 339 R HN 0.532 nan 8.270 nan 0.000 0.430 340 D N 0.000 120.350 120.400 -0.084 0.000 6.856 340 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 340 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 340 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 340 D HN 0.000 nan 8.370 nan 0.000 0.683