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 1xj5_1_B DATA FIRST_RESID 38 DATA SEQUENCE ACFSTVIPGW FSEXSPXWPG EAHSLKVEKV LFQGKSDYQD VIVFQSATYG DATA SEQUENCE KVLVLDGVIQ LTERDECAYQ EXITHLPLCS IPNPKKVLVI GGGDGGVLRE DATA SEQUENCE VARHASIEQI DXCEIDKXVV DVSKQFFPDV AIGYEDPRVN LVIGDGVAFL DATA SEQUENCE KNAAEGSYDA VIVDSSDPIG PAKELFEKPF FQSVARALRP GGVVCTQAES DATA SEQUENCE LWLHXDIIED IVSNCREIFK GSVNYAWTSV PTYPSGVIGF XLCSTEGPDV DATA SEQUENCE DFKHPLNPIX XXXXXXXGPL KFYNAEIHSA AFCLPSFAKK VIE 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.537 177.584 -0.078 0.000 1.274 38 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 38 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 39 C N 0.625 119.844 119.300 -0.136 0.000 2.377 39 C HA 0.448 4.908 4.460 -0.000 0.000 0.341 39 C C 0.811 175.974 174.990 0.288 0.000 1.304 39 C CA 0.302 59.360 59.018 0.067 0.000 1.690 39 C CB -2.169 25.600 27.740 0.048 0.000 1.808 39 C HN 0.637 nan 8.230 nan 0.000 0.592 40 F N 0.926 120.900 119.950 0.040 0.000 2.678 40 F HA 0.209 4.736 4.527 -0.000 0.000 0.291 40 F C 2.093 177.896 175.800 0.005 0.000 1.123 40 F CA 0.323 58.333 58.000 0.018 0.000 1.395 40 F CB -0.990 38.016 39.000 0.009 0.000 1.121 40 F HN 0.341 nan 8.300 nan 0.000 0.592 41 S N 0.501 116.321 115.700 0.201 0.000 3.806 41 S HA 0.222 4.692 4.470 -0.000 0.000 0.218 41 S C 0.249 174.826 174.600 -0.037 0.000 1.146 41 S CA 0.142 58.382 58.200 0.066 0.000 1.030 41 S CB -0.655 62.580 63.200 0.058 0.000 1.617 41 S HN 0.202 nan 8.310 nan 0.000 0.487 42 T N 0.605 115.154 114.554 -0.009 0.000 2.982 42 T HA 0.418 4.768 4.350 -0.000 0.000 0.321 42 T C 0.249 174.920 174.700 -0.047 0.000 1.229 42 T CA -0.243 61.835 62.100 -0.036 0.000 1.044 42 T CB 1.507 70.397 68.868 0.038 0.000 1.184 42 T HN 0.820 nan 8.240 nan 0.000 0.477 43 V N 2.344 122.213 119.914 -0.076 0.000 3.427 43 V HA 0.629 4.749 4.120 -0.000 0.000 0.305 43 V C -0.012 175.991 176.094 -0.150 0.000 1.412 43 V CA 0.058 62.299 62.300 -0.098 0.000 1.086 43 V CB -0.598 31.169 31.823 -0.095 0.000 0.964 43 V HN 0.687 nan 8.190 nan 0.000 0.439 44 I N 0.848 121.324 120.570 -0.157 0.000 2.610 44 I HA 0.468 4.637 4.170 -0.000 0.000 0.289 44 I C -2.883 173.177 176.117 -0.094 0.000 1.163 44 I CA -2.079 59.053 61.300 -0.281 0.000 1.044 44 I CB 2.697 40.252 38.000 -0.742 0.000 1.251 44 I HN -0.065 nan 8.210 nan 0.000 0.424 45 P HA 0.031 nan 4.420 nan 0.000 0.262 45 P C 0.849 178.294 177.300 0.243 0.000 1.182 45 P CA 0.834 63.974 63.100 0.066 0.000 0.761 45 P CB 0.439 32.157 31.700 0.030 0.000 0.795 46 G N 0.526 109.451 108.800 0.209 0.000 2.179 46 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.257 46 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.257 46 G C -0.591 174.465 174.900 0.260 0.000 1.010 46 G CA -0.409 44.815 45.100 0.207 0.000 0.736 46 G HN 0.365 nan 8.290 nan 0.000 0.513 47 W N -1.332 119.950 121.300 -0.031 0.000 2.902 47 W HA 0.763 5.423 4.660 -0.000 0.000 0.346 47 W C -0.259 176.240 176.519 -0.034 0.000 1.139 47 W CA -1.750 55.575 57.345 -0.034 0.000 1.139 47 W CB 0.865 30.312 29.460 -0.023 0.000 1.439 47 W HN 0.154 nan 8.180 nan 0.000 0.558 48 F N 1.795 121.783 119.950 0.063 0.000 2.444 48 F HA 0.687 5.214 4.527 -0.000 0.000 0.342 48 F C -0.321 175.574 175.800 0.157 0.000 1.121 48 F CA -0.603 57.395 58.000 -0.004 0.000 0.997 48 F CB 1.066 39.914 39.000 -0.253 0.000 1.130 48 F HN 0.048 nan 8.300 nan 0.000 0.454 49 S N 5.438 120.621 115.700 -0.862 0.000 2.449 49 S HA 0.264 4.734 4.470 -0.000 0.000 0.310 49 S C -0.410 173.689 174.600 -0.835 0.000 1.096 49 S CA -0.742 57.105 58.200 -0.587 0.000 1.095 49 S CB 1.348 64.410 63.200 -0.229 0.000 1.007 49 S HN 0.834 nan 8.310 nan 0.000 0.474 56 P HA 0.287 nan 4.420 nan 0.000 0.269 56 P C 1.112 178.439 177.300 0.045 0.000 1.209 56 P CA 1.594 64.699 63.100 0.009 0.000 0.776 56 P CB 1.328 33.021 31.700 -0.011 0.000 0.876 57 G N 1.037 109.851 108.800 0.024 0.000 2.168 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.263 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.263 57 G C -0.052 174.873 174.900 0.041 0.000 0.977 57 G CA 0.724 45.838 45.100 0.022 0.000 0.659 57 G HN 0.934 nan 8.290 nan 0.000 0.533 58 E N -1.426 118.827 120.200 0.088 0.000 2.433 58 E HA 0.826 5.176 4.350 -0.000 0.000 0.278 58 E C -0.629 176.064 176.600 0.156 0.000 0.976 58 E CA -0.755 55.704 56.400 0.099 0.000 0.793 58 E CB 1.860 31.611 29.700 0.085 0.000 1.311 58 E HN 1.553 nan 8.360 nan 0.000 0.460 59 A N 1.337 124.231 122.820 0.122 0.000 2.577 59 A HA 0.510 4.830 4.320 -0.000 0.000 0.297 59 A C -1.910 175.797 177.584 0.205 0.000 1.060 59 A CA -0.804 51.315 52.037 0.137 0.000 0.697 59 A CB 1.268 20.316 19.000 0.080 0.000 1.281 59 A HN 0.618 nan 8.150 nan 0.000 0.402 60 H N 0.591 119.674 119.070 0.021 0.000 2.458 60 H HA 0.801 5.357 4.556 -0.000 0.000 0.330 60 H C -0.261 175.087 175.328 0.033 0.000 1.111 60 H CA -0.455 55.595 56.048 0.003 0.000 1.245 60 H CB 1.769 31.519 29.762 -0.021 0.000 1.456 60 H HN 0.535 nan 8.280 nan 0.000 0.488 61 S N 2.767 118.579 115.700 0.187 0.000 2.536 61 S HA 0.613 5.083 4.470 -0.000 0.000 0.287 61 S C -0.696 174.138 174.600 0.389 0.000 1.101 61 S CA -0.812 57.549 58.200 0.269 0.000 0.950 61 S CB 1.388 64.739 63.200 0.252 0.000 1.056 61 S HN 0.343 nan 8.310 nan 0.000 0.481 62 L N 2.036 123.494 121.223 0.391 0.000 2.386 62 L HA 0.542 4.882 4.340 -0.000 0.000 0.271 62 L C -0.171 176.584 176.870 -0.192 0.000 0.993 62 L CA -0.882 54.045 54.840 0.145 0.000 0.819 62 L CB 1.931 44.132 42.059 0.237 0.000 1.294 62 L HN 0.513 nan 8.230 nan 0.000 0.414 63 K N 1.926 121.810 120.400 -0.861 0.000 2.412 63 K HA 0.279 4.599 4.320 -0.000 0.000 0.284 63 K C -0.814 175.486 176.600 -0.499 0.000 1.046 63 K CA -0.376 55.135 56.287 -1.294 0.000 0.999 63 K CB 0.838 32.539 32.500 -1.331 0.000 0.941 63 K HN 0.348 nan 8.250 nan 0.000 0.474 64 V N 5.030 124.686 119.914 -0.430 0.000 2.432 64 V HA 0.025 4.145 4.120 -0.000 0.000 0.271 64 V C 1.236 177.243 176.094 -0.144 0.000 1.046 64 V CA -0.074 62.064 62.300 -0.270 0.000 0.945 64 V CB 1.115 32.699 31.823 -0.398 0.000 0.992 64 V HN 0.968 nan 8.190 nan 0.000 0.471 65 E N 4.170 124.350 120.200 -0.032 0.000 2.075 65 E HA 0.112 4.462 4.350 -0.000 0.000 0.190 65 E C 0.754 177.355 176.600 0.000 0.000 0.969 65 E CA 0.537 56.926 56.400 -0.019 0.000 0.815 65 E CB 0.439 30.144 29.700 0.008 0.000 0.776 65 E HN 0.628 nan 8.360 nan 0.000 0.457 66 K N -0.168 120.254 120.400 0.037 0.000 2.572 66 K HA 0.229 4.548 4.320 -0.000 0.000 0.263 66 K C -1.837 174.805 176.600 0.070 0.000 0.932 66 K CA -0.581 55.726 56.287 0.034 0.000 0.838 66 K CB 2.136 34.655 32.500 0.031 0.000 1.366 66 K HN -0.089 nan 8.250 nan 0.000 0.425 67 V N 6.432 126.372 119.914 0.042 0.000 2.389 67 V HA 0.136 4.256 4.120 -0.000 0.000 0.264 67 V C 1.209 177.312 176.094 0.014 0.000 1.049 67 V CA -0.174 62.160 62.300 0.056 0.000 0.932 67 V CB 0.808 32.641 31.823 0.017 0.000 1.011 67 V HN 0.752 nan 8.190 nan 0.000 0.475 68 L N 4.613 125.812 121.223 -0.040 0.000 2.127 68 L HA 0.264 4.604 4.340 -0.000 0.000 0.203 68 L C 0.484 177.307 176.870 -0.079 0.000 1.080 68 L CA 1.209 55.989 54.840 -0.100 0.000 0.768 68 L CB 0.012 41.872 42.059 -0.331 0.000 0.924 68 L HN 0.548 nan 8.230 nan 0.000 0.444 69 F N 0.103 119.847 119.950 -0.343 0.000 2.581 69 F HA 0.499 5.026 4.527 -0.000 0.000 0.311 69 F C -0.790 174.952 175.800 -0.097 0.000 1.113 69 F CA -0.662 57.221 58.000 -0.196 0.000 0.935 69 F CB 1.597 40.413 39.000 -0.308 0.000 1.232 69 F HN -0.213 nan 8.300 nan 0.000 0.445 70 Q N 4.241 123.597 119.800 -0.739 0.000 2.269 70 Q HA 0.683 5.023 4.340 -0.000 0.000 0.263 70 Q C -1.359 174.226 176.000 -0.693 0.000 0.983 70 Q CA -0.646 54.895 55.803 -0.437 0.000 0.777 70 Q CB 2.077 30.684 28.738 -0.218 0.000 1.273 70 Q HN 1.092 nan 8.270 nan 0.000 0.440 71 G N 2.319 110.918 108.800 -0.335 0.000 2.623 71 G HA2 0.451 4.411 3.960 -0.000 0.000 0.290 71 G HA3 0.451 4.411 3.960 -0.000 0.000 0.290 71 G C -2.078 172.865 174.900 0.071 0.000 1.437 71 G CA -0.717 44.289 45.100 -0.158 0.000 0.798 71 G HN 0.406 nan 8.290 nan 0.000 0.488 72 K N 0.208 120.647 120.400 0.065 0.000 2.463 72 K HA 0.600 4.920 4.320 -0.000 0.000 0.255 72 K C 0.369 177.022 176.600 0.089 0.000 0.942 72 K CA -0.512 55.820 56.287 0.074 0.000 0.814 72 K CB 1.651 34.166 32.500 0.025 0.000 1.122 72 K HN 0.762 nan 8.250 nan 0.000 0.425 73 S N 2.068 117.836 115.700 0.113 0.000 2.666 73 S HA 0.213 4.683 4.470 -0.000 0.000 0.279 73 S C 0.448 175.068 174.600 0.033 0.000 1.149 73 S CA -0.362 57.906 58.200 0.113 0.000 1.020 73 S CB 0.736 64.052 63.200 0.194 0.000 1.127 73 S HN 0.637 nan 8.310 nan 0.000 0.537 74 D N -0.515 119.859 120.400 -0.042 0.000 2.349 74 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 74 D C 0.398 176.402 176.300 -0.493 0.000 1.029 74 D CA 0.822 54.649 54.000 -0.289 0.000 0.879 74 D CB -0.060 40.473 40.800 -0.444 0.000 0.906 74 D HN 0.600 nan 8.370 nan 0.000 0.528 75 Y N 0.144 120.457 120.300 0.022 0.000 2.585 75 Y HA 0.135 4.685 4.550 -0.000 0.000 0.272 75 Y C 1.187 177.099 175.900 0.021 0.000 1.119 75 Y CA -0.205 57.905 58.100 0.017 0.000 1.255 75 Y CB 0.737 39.206 38.460 0.015 0.000 1.284 75 Y HN -0.144 nan 8.280 nan 0.000 0.499 76 Q N -1.030 118.876 119.800 0.177 0.000 2.804 76 Q HA 0.230 4.570 4.340 -0.000 0.000 0.302 76 Q C -1.988 174.076 176.000 0.108 0.000 0.885 76 Q CA -0.924 54.951 55.803 0.121 0.000 0.759 76 Q CB 1.389 30.201 28.738 0.123 0.000 1.465 76 Q HN -0.076 nan 8.270 nan 0.000 0.432 77 D N 1.164 121.618 120.400 0.091 0.000 2.277 77 D HA 0.402 5.042 4.640 -0.000 0.000 0.249 77 D C -0.597 175.777 176.300 0.122 0.000 1.134 77 D CA -0.069 53.987 54.000 0.093 0.000 0.863 77 D CB 1.868 42.710 40.800 0.071 0.000 1.143 77 D HN 0.287 nan 8.370 nan 0.000 0.458 78 V N 4.094 124.110 119.914 0.170 0.000 2.448 78 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 78 V C 0.320 176.579 176.094 0.275 0.000 1.025 78 V CA -0.668 61.763 62.300 0.218 0.000 0.859 78 V CB 1.625 33.619 31.823 0.284 0.000 0.988 78 V HN 0.386 nan 8.190 nan 0.000 0.431 79 I N 4.426 125.110 120.570 0.189 0.000 2.619 79 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 79 I C -1.173 174.998 176.117 0.089 0.000 1.100 79 I CA -0.854 60.549 61.300 0.171 0.000 1.043 79 I CB 2.617 40.677 38.000 0.101 0.000 1.239 79 I HN 0.276 nan 8.210 nan 0.000 0.420 80 V N 6.354 126.302 119.914 0.056 0.000 2.525 80 V HA 0.510 4.630 4.120 -0.000 0.000 0.299 80 V C -0.882 175.135 176.094 -0.128 0.000 1.034 80 V CA -0.575 61.637 62.300 -0.148 0.000 0.863 80 V CB 1.547 33.125 31.823 -0.407 0.000 0.999 80 V HN 0.566 nan 8.190 nan 0.000 0.423 81 F N 2.138 121.993 119.950 -0.158 0.000 2.588 81 F HA 0.834 5.361 4.527 -0.000 0.000 0.314 81 F C -0.475 175.263 175.800 -0.104 0.000 1.069 81 F CA -1.527 56.389 58.000 -0.139 0.000 0.931 81 F CB 1.800 40.731 39.000 -0.115 0.000 1.260 81 F HN 0.415 nan 8.300 nan 0.000 0.465 82 Q N 2.621 122.517 119.800 0.161 0.000 2.337 82 Q HA 0.392 4.732 4.340 -0.000 0.000 0.255 82 Q C -0.282 175.861 176.000 0.237 0.000 0.997 82 Q CA -0.221 55.634 55.803 0.087 0.000 0.925 82 Q CB 0.861 29.628 28.738 0.049 0.000 1.212 82 Q HN 0.891 nan 8.270 nan 0.000 0.436 83 S N 2.904 118.719 115.700 0.191 0.000 2.645 83 S HA 0.594 5.064 4.470 -0.000 0.000 0.266 83 S C 0.862 175.524 174.600 0.104 0.000 1.258 83 S CA -0.201 58.151 58.200 0.254 0.000 0.990 83 S CB 1.292 64.644 63.200 0.253 0.000 0.967 83 S HN 0.758 nan 8.310 nan 0.000 0.556 84 A N 1.018 123.860 122.820 0.035 0.000 1.930 84 A HA 0.127 4.447 4.320 -0.000 0.000 0.215 84 A C 2.035 179.632 177.584 0.023 0.000 1.176 84 A CA 1.477 53.508 52.037 -0.011 0.000 0.632 84 A CB -1.044 17.896 19.000 -0.099 0.000 0.819 84 A HN 1.286 nan 8.150 nan 0.000 0.445 85 T N -6.541 108.062 114.554 0.082 0.000 3.058 85 T HA 0.308 4.658 4.350 -0.000 0.000 0.278 85 T C 0.364 175.084 174.700 0.032 0.000 0.974 85 T CA -0.065 62.077 62.100 0.069 0.000 0.893 85 T CB -0.211 68.711 68.868 0.090 0.000 1.138 85 T HN 0.223 nan 8.240 nan 0.000 0.529 86 Y N 2.091 122.386 120.300 -0.008 0.000 2.612 86 Y HA 0.546 5.096 4.550 -0.000 0.000 0.250 86 Y C 1.631 177.521 175.900 -0.016 0.000 1.175 86 Y CA -0.261 57.832 58.100 -0.012 0.000 1.205 86 Y CB 0.579 39.034 38.460 -0.008 0.000 1.201 86 Y HN 0.579 nan 8.280 nan 0.000 0.532 87 G N 0.936 109.772 108.800 0.060 0.000 2.553 87 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 87 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 87 G C -0.356 174.559 174.900 0.026 0.000 1.277 87 G CA -0.720 44.401 45.100 0.034 0.000 0.910 87 G HN 0.166 nan 8.290 nan 0.000 0.576 88 K N -0.606 119.806 120.400 0.020 0.000 2.185 88 K HA 0.582 4.902 4.320 -0.000 0.000 0.271 88 K C -0.211 176.421 176.600 0.054 0.000 1.013 88 K CA -0.454 55.803 56.287 -0.051 0.000 0.943 88 K CB 1.726 34.075 32.500 -0.252 0.000 0.998 88 K HN 0.469 nan 8.250 nan 0.000 0.468 89 V N 3.449 123.227 119.914 -0.228 0.000 2.588 89 V HA 0.274 4.394 4.120 -0.000 0.000 0.304 89 V C -1.056 174.882 176.094 -0.259 0.000 1.042 89 V CA -1.040 61.046 62.300 -0.357 0.000 0.877 89 V CB 1.627 32.887 31.823 -0.939 0.000 0.996 89 V HN 0.518 nan 8.190 nan 0.000 0.425 90 L N 6.377 127.511 121.223 -0.148 0.000 2.295 90 L HA 0.794 5.134 4.340 -0.000 0.000 0.285 90 L C -0.635 176.152 176.870 -0.138 0.000 1.035 90 L CA 0.096 54.868 54.840 -0.113 0.000 0.806 90 L CB 1.623 43.538 42.059 -0.241 0.000 1.214 90 L HN 0.458 nan 8.230 nan 0.000 0.426 91 V N 6.537 126.398 119.914 -0.089 0.000 2.483 91 V HA 0.491 4.611 4.120 -0.000 0.000 0.297 91 V C -0.359 175.760 176.094 0.040 0.000 1.027 91 V CA -0.569 61.708 62.300 -0.038 0.000 0.855 91 V CB 1.608 33.352 31.823 -0.133 0.000 0.995 91 V HN 0.618 nan 8.190 nan 0.000 0.424 92 L N 3.487 124.753 121.223 0.072 0.000 2.356 92 L HA 0.594 4.934 4.340 -0.000 0.000 0.277 92 L C -0.039 176.895 176.870 0.107 0.000 0.996 92 L CA -0.668 54.222 54.840 0.084 0.000 0.822 92 L CB 1.668 43.765 42.059 0.063 0.000 1.256 92 L HN 0.617 nan 8.230 nan 0.000 0.413 93 D N 3.433 123.894 120.400 0.103 0.000 2.686 93 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 93 D C 1.234 177.612 176.300 0.129 0.000 1.160 93 D CA 1.549 55.607 54.000 0.096 0.000 0.645 93 D CB -0.542 40.300 40.800 0.069 0.000 1.039 93 D HN 1.107 nan 8.370 nan 0.000 0.423 94 G N -2.199 106.715 108.800 0.190 0.000 2.189 94 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 94 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 94 G C 0.450 175.596 174.900 0.410 0.000 0.975 94 G CA 0.455 45.743 45.100 0.313 0.000 0.644 94 G HN 0.619 nan 8.290 nan 0.000 0.537 95 V N 2.070 122.170 119.914 0.309 0.000 2.427 95 V HA 0.477 4.596 4.120 -0.000 0.000 0.286 95 V C 1.077 177.339 176.094 0.281 0.000 1.034 95 V CA -0.852 61.668 62.300 0.368 0.000 0.893 95 V CB 1.659 33.678 31.823 0.326 0.000 0.982 95 V HN 0.310 nan 8.190 nan 0.000 0.452 96 I N 3.998 124.757 120.570 0.315 0.000 2.587 96 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 96 I C 1.165 177.373 176.117 0.153 0.000 1.134 96 I CA 0.281 61.694 61.300 0.188 0.000 1.410 96 I CB 0.750 38.872 38.000 0.204 0.000 1.392 96 I HN 0.700 nan 8.210 nan 0.000 0.545 97 Q N 5.992 125.822 119.800 0.050 0.000 2.297 97 Q HA 0.252 4.592 4.340 -0.000 0.000 0.203 97 Q C -0.702 175.286 176.000 -0.021 0.000 0.931 97 Q CA 0.737 56.559 55.803 0.032 0.000 0.885 97 Q CB 0.473 29.189 28.738 -0.036 0.000 0.991 97 Q HN 0.646 nan 8.270 nan 0.000 0.498 98 L N -4.401 116.744 121.223 -0.130 0.000 2.992 98 L HA 0.633 4.973 4.340 -0.000 0.000 0.252 98 L C -1.232 175.518 176.870 -0.200 0.000 0.983 98 L CA -0.573 54.141 54.840 -0.210 0.000 1.005 98 L CB 1.351 43.265 42.059 -0.243 0.000 1.506 98 L HN -0.109 nan 8.230 nan 0.000 0.414 99 T N -3.331 111.139 114.554 -0.140 0.000 2.933 99 T HA 0.516 4.865 4.350 -0.000 0.000 0.305 99 T C 0.418 175.127 174.700 0.015 0.000 1.092 99 T CA -0.189 61.895 62.100 -0.026 0.000 1.008 99 T CB 1.991 70.894 68.868 0.059 0.000 1.102 99 T HN 0.851 nan 8.240 nan 0.000 0.469 100 E N 0.806 121.062 120.200 0.093 0.000 2.171 100 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 100 E C 2.066 178.676 176.600 0.018 0.000 0.997 100 E CA 1.123 57.573 56.400 0.083 0.000 0.810 100 E CB -0.019 29.748 29.700 0.112 0.000 0.738 100 E HN 0.636 nan 8.360 nan 0.000 0.467 101 R N 0.970 121.466 120.500 -0.007 0.000 2.120 101 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 101 R C 0.975 177.237 176.300 -0.063 0.000 1.123 101 R CA 1.821 57.867 56.100 -0.090 0.000 0.975 101 R CB 0.220 30.340 30.300 -0.300 0.000 0.866 101 R HN 0.186 nan 8.270 nan 0.000 0.446 102 D N -1.754 118.628 120.400 -0.030 0.000 2.582 102 D HA -0.011 4.629 4.640 -0.000 0.000 0.246 102 D C 0.406 176.647 176.300 -0.097 0.000 1.334 102 D CA -0.204 53.759 54.000 -0.062 0.000 0.805 102 D CB -0.043 40.723 40.800 -0.056 0.000 1.087 102 D HN 0.236 nan 8.370 nan 0.000 0.499 103 E N 0.415 120.575 120.200 -0.067 0.000 2.097 103 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 103 E C 2.145 178.739 176.600 -0.010 0.000 1.000 103 E CA 2.128 58.500 56.400 -0.047 0.000 0.804 103 E CB -0.415 29.264 29.700 -0.035 0.000 0.740 103 E HN 0.603 nan 8.360 nan 0.000 0.454 104 C N 1.060 120.354 119.300 -0.011 0.000 2.375 104 C HA -0.218 4.242 4.460 -0.000 0.000 0.274 104 C C 2.881 177.854 174.990 -0.029 0.000 1.190 104 C CA 0.823 59.852 59.018 0.018 0.000 1.775 104 C CB -1.402 26.375 27.740 0.062 0.000 2.067 104 C HN 0.430 nan 8.230 nan 0.000 0.463 105 A N 0.029 122.721 122.820 -0.213 0.000 1.851 105 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 105 A C 2.122 179.585 177.584 -0.200 0.000 1.195 105 A CA 2.039 53.710 52.037 -0.611 0.000 0.622 105 A CB -1.351 17.062 19.000 -0.978 0.000 0.831 105 A HN 0.803 nan 8.150 nan 0.000 0.444 106 Y N 0.336 120.552 120.300 -0.140 0.000 2.089 106 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 106 Y C 2.641 178.565 175.900 0.040 0.000 1.139 106 Y CA 2.392 60.540 58.100 0.080 0.000 1.123 106 Y CB -0.745 37.818 38.460 0.172 0.000 0.980 106 Y HN 0.439 nan 8.280 nan 0.000 0.493 107 Q N 0.428 120.239 119.800 0.017 0.000 2.152 107 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 107 Q C 0.858 176.731 176.000 -0.212 0.000 0.985 107 Q CA 1.467 57.194 55.803 -0.125 0.000 0.863 107 Q CB -0.146 28.577 28.738 -0.025 0.000 0.904 107 Q HN 0.560 nan 8.270 nan 0.000 0.422 111 T N 0.038 114.224 114.554 -0.613 0.000 2.866 111 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 111 T C 1.529 175.908 174.700 -0.535 0.000 1.033 111 T CA 1.268 63.022 62.100 -0.577 0.000 1.145 111 T CB -0.230 68.220 68.868 -0.696 0.000 0.866 111 T HN 0.284 nan 8.240 nan 0.000 0.434 112 H N 0.990 119.881 119.070 -0.299 0.000 2.470 112 H HA 0.265 4.821 4.556 -0.000 0.000 0.289 112 H C 2.288 177.540 175.328 -0.127 0.000 1.033 112 H CA 0.345 56.197 56.048 -0.325 0.000 1.331 112 H CB -0.407 28.819 29.762 -0.894 0.000 1.414 112 H HN 0.245 nan 8.280 nan 0.000 0.545 113 L N 1.213 122.409 121.223 -0.046 0.000 1.989 113 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 113 L C -0.157 176.868 176.870 0.257 0.000 1.071 113 L CA 1.593 56.495 54.840 0.103 0.000 0.749 113 L CB -1.369 40.569 42.059 -0.201 0.000 0.890 113 L HN 0.288 nan 8.230 nan 0.000 0.431 114 P HA -0.146 nan 4.420 nan 0.000 0.214 114 P C 1.929 179.296 177.300 0.111 0.000 1.162 114 P CA 1.164 64.354 63.100 0.150 0.000 0.871 114 P CB 0.020 31.703 31.700 -0.028 0.000 0.783 115 L N -0.131 121.065 121.223 -0.045 0.000 2.079 115 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 115 L C 2.354 179.197 176.870 -0.044 0.000 1.081 115 L CA 1.660 56.393 54.840 -0.178 0.000 0.752 115 L CB -1.730 39.998 42.059 -0.553 0.000 0.896 115 L HN 0.092 nan 8.230 nan 0.000 0.433 116 C N -1.200 118.177 119.300 0.129 0.000 2.626 116 C HA 0.080 4.540 4.460 -0.000 0.000 0.266 116 C C 2.386 177.442 174.990 0.109 0.000 1.317 116 C CA 0.053 59.172 59.018 0.168 0.000 1.716 116 C CB -0.830 27.049 27.740 0.231 0.000 1.819 116 C HN 0.411 nan 8.230 nan 0.000 0.578 117 S N 0.683 116.461 115.700 0.129 0.000 2.524 117 S HA 0.303 4.773 4.470 -0.000 0.000 0.215 117 S C 0.465 175.028 174.600 -0.063 0.000 0.986 117 S CA 0.006 58.236 58.200 0.051 0.000 0.911 117 S CB -0.050 63.240 63.200 0.151 0.000 0.805 117 S HN 0.731 nan 8.310 nan 0.000 0.501 118 I N -0.409 120.144 120.570 -0.028 0.000 2.689 118 I HA 0.626 4.796 4.170 -0.000 0.000 0.299 118 I C -3.068 173.036 176.117 -0.022 0.000 1.059 118 I CA -2.981 58.290 61.300 -0.048 0.000 1.055 118 I CB 2.260 40.236 38.000 -0.040 0.000 1.243 118 I HN -0.257 nan 8.210 nan 0.000 0.425 119 P HA 0.132 nan 4.420 nan 0.000 0.279 119 P C -0.638 176.662 177.300 -0.000 0.000 1.239 119 P CA 0.079 63.175 63.100 -0.007 0.000 0.789 119 P CB 0.638 32.330 31.700 -0.014 0.000 0.933 120 N N 0.737 119.445 118.700 0.013 0.000 2.689 120 N HA -0.132 4.608 4.740 -0.000 0.000 0.263 120 N C -1.839 173.678 175.510 0.012 0.000 0.987 120 N CA -0.313 52.748 53.050 0.018 0.000 0.782 120 N CB -0.690 37.804 38.487 0.012 0.000 0.903 120 N HN 0.457 nan 8.380 nan 0.000 0.547 121 P HA -0.014 nan 4.420 nan 0.000 0.268 121 P C -0.083 177.223 177.300 0.011 0.000 1.204 121 P CA 0.298 63.395 63.100 -0.006 0.000 0.768 121 P CB 1.174 32.843 31.700 -0.053 0.000 0.842 122 K N 1.691 122.101 120.400 0.017 0.000 2.362 122 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 122 K C 0.764 177.383 176.600 0.033 0.000 1.198 122 K CA 0.273 56.573 56.287 0.022 0.000 0.908 122 K CB 0.470 32.977 32.500 0.011 0.000 1.236 122 K HN 0.312 nan 8.250 nan 0.000 0.487 123 K N 1.864 122.290 120.400 0.044 0.000 2.323 123 K HA 0.377 4.697 4.320 -0.000 0.000 0.259 123 K C -1.509 175.208 176.600 0.195 0.000 0.947 123 K CA -0.394 55.943 56.287 0.083 0.000 0.819 123 K CB 1.803 34.296 32.500 -0.012 0.000 1.109 123 K HN -0.193 nan 8.250 nan 0.000 0.429 124 V N 4.807 124.854 119.914 0.221 0.000 2.789 124 V HA 0.423 4.543 4.120 -0.000 0.000 0.311 124 V C -1.207 174.988 176.094 0.167 0.000 1.073 124 V CA -1.063 61.346 62.300 0.182 0.000 0.921 124 V CB 1.787 33.636 31.823 0.043 0.000 1.009 124 V HN 0.660 nan 8.190 nan 0.000 0.426 125 L N 5.714 126.919 121.223 -0.031 0.000 2.322 125 L HA 0.810 5.150 4.340 -0.000 0.000 0.281 125 L C -0.792 175.987 176.870 -0.150 0.000 1.014 125 L CA -0.072 54.654 54.840 -0.191 0.000 0.815 125 L CB 1.821 43.480 42.059 -0.668 0.000 1.247 125 L HN 0.426 nan 8.230 nan 0.000 0.421 126 V N 6.640 126.476 119.914 -0.130 0.000 2.448 126 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 126 V C -0.039 175.979 176.094 -0.126 0.000 1.025 126 V CA -0.437 61.797 62.300 -0.111 0.000 0.859 126 V CB 1.654 33.421 31.823 -0.093 0.000 0.988 126 V HN 0.637 nan 8.190 nan 0.000 0.431 127 I N 3.840 124.358 120.570 -0.088 0.000 2.339 127 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 127 I C 0.933 177.011 176.117 -0.066 0.000 0.994 127 I CA -0.208 61.041 61.300 -0.086 0.000 1.191 127 I CB 1.548 39.535 38.000 -0.022 0.000 1.343 127 I HN 0.896 nan 8.210 nan 0.000 0.458 128 G N 4.270 113.022 108.800 -0.080 0.000 2.422 128 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.290 128 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.290 128 G C 0.419 175.308 174.900 -0.017 0.000 1.059 128 G CA 0.077 45.143 45.100 -0.056 0.000 1.242 128 G HN 1.063 nan 8.290 nan 0.000 0.520 129 G N 0.098 108.894 108.800 -0.006 0.000 3.949 129 G HA2 0.577 4.537 3.960 -0.000 0.000 0.295 129 G HA3 0.577 4.537 3.960 -0.000 0.000 0.295 129 G C 0.933 175.865 174.900 0.054 0.000 1.286 129 G CA 0.486 45.590 45.100 0.007 0.000 1.171 129 G HN 1.393 nan 8.290 nan 0.000 0.586 130 G N 0.550 109.382 108.800 0.054 0.000 2.576 130 G HA2 0.353 4.312 3.960 -0.000 0.000 0.291 130 G HA3 0.353 4.312 3.960 -0.000 0.000 0.291 130 G C 0.380 175.312 174.900 0.054 0.000 0.782 130 G CA 0.690 45.842 45.100 0.086 0.000 1.886 130 G HN 0.470 nan 8.290 nan 0.000 0.493 131 D N 0.019 120.487 120.400 0.113 0.000 1.422 131 D HA -0.044 4.596 4.640 -0.000 0.000 0.858 131 D C 1.675 177.867 176.300 -0.179 0.000 0.332 131 D CA 1.342 55.321 54.000 -0.035 0.000 1.358 131 D CB -0.940 39.789 40.800 -0.119 0.000 1.120 131 D HN 1.254 nan 8.370 nan 0.000 0.376 132 G N 0.020 108.546 108.800 -0.456 0.000 2.234 132 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.235 132 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.235 132 G C 1.474 176.154 174.900 -0.367 0.000 0.997 132 G CA 0.883 45.499 45.100 -0.807 0.000 0.623 132 G HN 1.060 nan 8.290 nan 0.000 0.514 133 G N 0.503 109.176 108.800 -0.212 0.000 2.446 133 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.217 133 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.217 133 G C 1.819 176.646 174.900 -0.121 0.000 1.168 133 G CA 2.347 47.373 45.100 -0.123 0.000 0.771 133 G HN 1.026 nan 8.290 nan 0.000 0.551 134 V N 0.858 120.695 119.914 -0.129 0.000 2.343 134 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 134 V C 2.916 178.921 176.094 -0.148 0.000 1.051 134 V CA 1.383 63.595 62.300 -0.147 0.000 1.036 134 V CB -0.415 31.328 31.823 -0.134 0.000 0.654 134 V HN 0.344 nan 8.190 nan 0.000 0.451 135 L N -0.360 120.763 121.223 -0.167 0.000 2.012 135 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 135 L C 2.767 179.577 176.870 -0.101 0.000 1.073 135 L CA 2.181 56.934 54.840 -0.144 0.000 0.748 135 L CB -0.611 41.318 42.059 -0.217 0.000 0.891 135 L HN 0.301 nan 8.230 nan 0.000 0.431 136 R N -0.025 120.406 120.500 -0.115 0.000 2.083 136 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 136 R C 2.207 178.495 176.300 -0.021 0.000 1.137 136 R CA 1.582 57.645 56.100 -0.061 0.000 0.951 136 R CB -0.038 30.226 30.300 -0.060 0.000 0.851 136 R HN 0.287 nan 8.270 nan 0.000 0.434 137 E N 0.082 120.259 120.200 -0.038 0.000 2.072 137 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 137 E C 2.102 178.736 176.600 0.057 0.000 0.985 137 E CA 1.198 57.596 56.400 -0.003 0.000 0.801 137 E CB -0.221 29.389 29.700 -0.151 0.000 0.750 137 E HN 0.230 nan 8.360 nan 0.000 0.452 138 V N 1.731 121.639 119.914 -0.010 0.000 2.261 138 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 138 V C 2.427 178.613 176.094 0.154 0.000 1.047 138 V CA 1.873 64.206 62.300 0.055 0.000 1.015 138 V CB -0.966 30.837 31.823 -0.033 0.000 0.642 138 V HN 0.251 nan 8.190 nan 0.000 0.446 139 A N -0.248 122.616 122.820 0.072 0.000 2.131 139 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 139 A C 2.343 179.968 177.584 0.069 0.000 1.158 139 A CA 1.746 53.822 52.037 0.064 0.000 0.665 139 A CB -0.755 18.260 19.000 0.026 0.000 0.795 139 A HN 0.503 nan 8.150 nan 0.000 0.460 140 R N -0.408 120.137 120.500 0.076 0.000 2.285 140 R HA -0.082 4.258 4.340 -0.000 0.000 0.213 140 R C -0.255 175.971 176.300 -0.123 0.000 1.068 140 R CA 0.478 56.564 56.100 -0.022 0.000 1.004 140 R CB -0.213 30.069 30.300 -0.030 0.000 0.873 140 R HN 0.629 nan 8.270 nan 0.000 0.467 141 H N -0.278 118.813 119.070 0.035 0.000 2.741 141 H HA 0.148 4.704 4.556 -0.000 0.000 0.282 141 H C 0.794 176.131 175.328 0.015 0.000 1.122 141 H CA 0.162 56.224 56.048 0.025 0.000 1.293 141 H CB 1.724 31.507 29.762 0.035 0.000 1.415 141 H HN 0.220 nan 8.280 nan 0.000 0.472 142 A N 3.415 126.273 122.820 0.065 0.000 1.948 142 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 142 A C 2.464 180.083 177.584 0.058 0.000 1.177 142 A CA 2.085 54.150 52.037 0.046 0.000 0.636 142 A CB -0.479 18.533 19.000 0.020 0.000 0.815 142 A HN 0.707 nan 8.150 nan 0.000 0.449 143 S N -0.488 115.257 115.700 0.075 0.000 2.419 143 S HA -0.021 4.449 4.470 -0.000 0.000 0.233 143 S C 0.897 175.529 174.600 0.053 0.000 1.016 143 S CA 0.403 58.637 58.200 0.057 0.000 0.974 143 S CB -0.631 62.603 63.200 0.058 0.000 0.786 143 S HN 0.322 nan 8.310 nan 0.000 0.492 144 I N 2.733 123.346 120.570 0.072 0.000 2.775 144 I HA 0.075 4.245 4.170 -0.000 0.000 0.290 144 I C 1.300 177.444 176.117 0.044 0.000 1.203 144 I CA 0.646 61.979 61.300 0.055 0.000 1.433 144 I CB 0.102 38.142 38.000 0.066 0.000 1.354 144 I HN 0.468 nan 8.210 nan 0.000 0.579 145 E N 3.350 123.572 120.200 0.036 0.000 2.399 145 E HA 0.114 4.463 4.350 -0.000 0.000 0.205 145 E C 0.323 176.944 176.600 0.035 0.000 0.906 145 E CA 0.070 56.489 56.400 0.030 0.000 0.998 145 E CB 0.910 30.622 29.700 0.020 0.000 1.002 145 E HN 0.590 nan 8.360 nan 0.000 0.501 146 Q N 0.929 120.756 119.800 0.045 0.000 2.284 146 Q HA 0.406 4.746 4.340 -0.000 0.000 0.269 146 Q C -1.767 174.283 176.000 0.084 0.000 1.026 146 Q CA -0.361 55.477 55.803 0.059 0.000 0.831 146 Q CB 1.816 30.586 28.738 0.053 0.000 1.322 146 Q HN 0.055 nan 8.270 nan 0.000 0.419 147 I N 3.452 124.072 120.570 0.082 0.000 2.437 147 I HA 0.311 4.480 4.170 -0.000 0.000 0.279 147 I C -0.625 175.546 176.117 0.091 0.000 1.028 147 I CA -0.753 60.595 61.300 0.081 0.000 1.142 147 I CB 1.278 39.303 38.000 0.041 0.000 1.266 147 I HN 0.513 nan 8.210 nan 0.000 0.461 151 E N 3.745 123.856 120.200 -0.148 0.000 2.158 151 E HA 0.459 4.808 4.350 -0.000 0.000 0.271 151 E C 0.302 176.806 176.600 -0.160 0.000 0.911 151 E CA -0.536 55.789 56.400 -0.125 0.000 0.767 151 E CB 1.235 30.892 29.700 -0.072 0.000 1.120 151 E HN 0.676 nan 8.360 nan 0.000 0.405 152 I N 2.494 122.928 120.570 -0.227 0.000 2.617 152 I HA 0.010 4.180 4.170 -0.000 0.000 0.256 152 I C 0.083 175.895 176.117 -0.508 0.000 1.167 152 I CA 0.685 61.772 61.300 -0.355 0.000 1.469 152 I CB 0.499 38.219 38.000 -0.466 0.000 1.098 152 I HN 0.422 nan 8.210 nan 0.000 0.436 153 D N 2.051 122.212 120.400 -0.399 0.000 2.454 153 D HA 0.112 4.752 4.640 -0.000 0.000 0.225 153 D C -0.166 176.092 176.300 -0.070 0.000 1.081 153 D CA -0.289 53.571 54.000 -0.233 0.000 0.864 153 D CB 0.885 41.604 40.800 -0.135 0.000 1.040 153 D HN 0.074 nan 8.370 nan 0.000 0.517 157 V N 1.236 121.111 119.914 -0.065 0.000 2.332 157 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 157 V C 2.223 178.224 176.094 -0.155 0.000 1.055 157 V CA 2.753 64.956 62.300 -0.163 0.000 1.038 157 V CB -0.600 31.037 31.823 -0.310 0.000 0.651 157 V HN 0.585 nan 8.190 nan 0.000 0.450 158 D N 0.199 120.527 120.400 -0.119 0.000 2.084 158 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 158 D C 2.250 178.500 176.300 -0.083 0.000 0.990 158 D CA 1.475 55.414 54.000 -0.102 0.000 0.826 158 D CB -0.449 40.307 40.800 -0.074 0.000 0.971 158 D HN 0.314 nan 8.370 nan 0.000 0.453 159 V N 1.061 120.907 119.914 -0.114 0.000 2.332 159 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 159 V C 2.579 178.775 176.094 0.170 0.000 1.055 159 V CA 1.737 63.978 62.300 -0.098 0.000 1.038 159 V CB -0.547 31.074 31.823 -0.336 0.000 0.651 159 V HN 0.131 nan 8.190 nan 0.000 0.450 160 S N -0.703 115.102 115.700 0.174 0.000 2.359 160 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 160 S C 2.006 176.787 174.600 0.303 0.000 1.035 160 S CA 1.596 60.002 58.200 0.344 0.000 1.018 160 S CB -0.291 63.072 63.200 0.271 0.000 0.876 160 S HN 0.573 nan 8.310 nan 0.000 0.448 161 K N 0.783 121.273 120.400 0.149 0.000 2.097 161 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 161 K C 2.451 179.046 176.600 -0.008 0.000 1.049 161 K CA 1.145 57.484 56.287 0.087 0.000 0.933 161 K CB -0.148 32.338 32.500 -0.023 0.000 0.717 161 K HN 0.400 nan 8.250 nan 0.000 0.442 162 Q N -0.432 119.307 119.800 -0.103 0.000 2.062 162 Q HA -0.084 4.256 4.340 -0.000 0.000 0.196 162 Q C 1.372 177.070 176.000 -0.502 0.000 0.967 162 Q CA 1.355 56.943 55.803 -0.358 0.000 0.832 162 Q CB 0.189 28.579 28.738 -0.580 0.000 0.899 162 Q HN 0.238 nan 8.270 nan 0.000 0.442 163 F N -1.530 118.333 119.950 -0.143 0.000 2.717 163 F HA 0.192 4.718 4.527 -0.000 0.000 0.295 163 F C 0.078 175.530 175.800 -0.581 0.000 1.117 163 F CA -0.063 57.712 58.000 -0.375 0.000 1.361 163 F CB 0.680 39.353 39.000 -0.545 0.000 1.112 163 F HN -0.094 nan 8.300 nan 0.000 0.594 164 F N 0.871 120.898 119.950 0.129 0.000 2.371 164 F HA 0.376 4.903 4.527 -0.000 0.000 0.343 164 F C -1.934 173.892 175.800 0.044 0.000 1.150 164 F CA -2.603 55.441 58.000 0.073 0.000 1.220 164 F CB 0.344 39.379 39.000 0.059 0.000 1.475 164 F HN -0.194 nan 8.300 nan 0.000 0.521 165 P HA -0.147 nan 4.420 nan 0.000 0.214 165 P C 0.459 177.806 177.300 0.078 0.000 1.163 165 P CA 1.409 64.553 63.100 0.073 0.000 0.883 165 P CB 0.190 31.904 31.700 0.024 0.000 0.788 166 D N -1.486 118.964 120.400 0.083 0.000 2.403 166 D HA -0.024 4.616 4.640 -0.000 0.000 0.260 166 D C 1.105 177.438 176.300 0.054 0.000 1.243 166 D CA 0.534 54.571 54.000 0.061 0.000 0.918 166 D CB -0.329 40.505 40.800 0.057 0.000 0.939 166 D HN 0.174 nan 8.370 nan 0.000 0.507 167 V N -5.212 114.738 119.914 0.059 0.000 3.041 167 V HA 0.270 4.390 4.120 -0.000 0.000 0.243 167 V C 1.772 177.843 176.094 -0.039 0.000 1.684 167 V CA 0.133 62.433 62.300 0.001 0.000 1.063 167 V CB -0.278 31.543 31.823 -0.003 0.000 0.978 167 V HN 0.027 nan 8.190 nan 0.000 0.413 168 A N 0.671 123.535 122.820 0.072 0.000 2.125 168 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 168 A C 1.929 179.582 177.584 0.115 0.000 1.156 168 A CA 1.998 54.135 52.037 0.166 0.000 0.671 168 A CB -0.587 18.559 19.000 0.244 0.000 0.794 168 A HN 0.596 nan 8.150 nan 0.000 0.459 169 I N 0.391 120.988 120.570 0.045 0.000 2.423 169 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 169 I C 2.286 178.401 176.117 -0.003 0.000 1.151 169 I CA 1.149 62.468 61.300 0.031 0.000 1.421 169 I CB -0.666 37.344 38.000 0.017 0.000 1.079 169 I HN 0.249 nan 8.210 nan 0.000 0.431 170 G N -0.852 107.892 108.800 -0.094 0.000 2.432 170 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 170 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 170 G C 1.436 176.258 174.900 -0.130 0.000 1.135 170 G CA 0.794 45.800 45.100 -0.156 0.000 0.767 170 G HN 0.430 nan 8.290 nan 0.000 0.550 171 Y N 1.182 121.483 120.300 0.003 0.000 2.421 171 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 171 Y C 2.519 178.420 175.900 0.002 0.000 1.136 171 Y CA 0.997 59.096 58.100 -0.002 0.000 1.255 171 Y CB 0.159 38.617 38.460 -0.004 0.000 0.991 171 Y HN 0.174 nan 8.280 nan 0.000 0.552 172 E N -0.020 120.264 120.200 0.140 0.000 2.482 172 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 172 E C 0.267 176.900 176.600 0.055 0.000 1.047 172 E CA 0.235 56.687 56.400 0.086 0.000 0.869 172 E CB -0.435 29.304 29.700 0.065 0.000 0.836 172 E HN 0.442 nan 8.360 nan 0.000 0.520 173 D N 1.496 121.923 120.400 0.045 0.000 2.472 173 D HA -0.035 4.605 4.640 -0.000 0.000 0.237 173 D C -1.608 174.715 176.300 0.039 0.000 1.141 173 D CA -1.428 52.591 54.000 0.033 0.000 0.875 173 D CB 1.563 42.377 40.800 0.024 0.000 1.192 173 D HN -0.154 nan 8.370 nan 0.000 0.450 174 P HA -0.051 nan 4.420 nan 0.000 0.220 174 P C 0.844 178.165 177.300 0.035 0.000 1.148 174 P CA 1.024 64.143 63.100 0.031 0.000 0.803 174 P CB 0.246 31.961 31.700 0.025 0.000 0.782 175 R N -1.205 119.317 120.500 0.036 0.000 2.297 175 R HA 0.107 4.447 4.340 -0.000 0.000 0.197 175 R C 0.094 176.424 176.300 0.049 0.000 0.943 175 R CA 0.021 56.145 56.100 0.041 0.000 1.038 175 R CB -0.087 30.236 30.300 0.039 0.000 0.957 175 R HN 0.063 nan 8.270 nan 0.000 0.484 176 V N 2.448 122.393 119.914 0.051 0.000 2.470 176 V HA 0.019 4.139 4.120 -0.000 0.000 0.276 176 V C -0.089 176.045 176.094 0.066 0.000 1.040 176 V CA -0.399 61.936 62.300 0.060 0.000 1.008 176 V CB 0.967 32.832 31.823 0.070 0.000 0.990 176 V HN 0.157 nan 8.190 nan 0.000 0.477 177 N N 4.789 123.531 118.700 0.070 0.000 2.707 177 N HA 0.273 5.013 4.740 -0.000 0.000 0.235 177 N C -0.919 174.623 175.510 0.054 0.000 1.028 177 N CA -0.534 52.561 53.050 0.074 0.000 0.906 177 N CB 0.888 39.438 38.487 0.104 0.000 1.131 177 N HN 0.574 nan 8.380 nan 0.000 0.509 178 L N 3.963 125.213 121.223 0.046 0.000 2.360 178 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 178 L C -1.008 175.859 176.870 -0.006 0.000 1.121 178 L CA -0.037 54.815 54.840 0.020 0.000 0.845 178 L CB 0.774 42.845 42.059 0.019 0.000 1.143 178 L HN 0.248 nan 8.230 nan 0.000 0.452 179 V N 6.872 126.754 119.914 -0.054 0.000 2.487 179 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 179 V C -0.176 175.877 176.094 -0.069 0.000 1.028 179 V CA -0.645 61.630 62.300 -0.043 0.000 0.860 179 V CB 1.825 33.613 31.823 -0.059 0.000 0.991 179 V HN 0.494 nan 8.190 nan 0.000 0.427 180 I N 4.896 125.448 120.570 -0.031 0.000 2.287 180 I HA 0.743 4.913 4.170 -0.000 0.000 0.290 180 I C 0.722 176.831 176.117 -0.013 0.000 1.069 180 I CA 0.487 61.761 61.300 -0.042 0.000 1.237 180 I CB 0.400 38.383 38.000 -0.028 0.000 1.418 180 I HN 0.824 nan 8.210 nan 0.000 0.481 181 G N 5.112 113.890 108.800 -0.037 0.000 2.428 181 G HA2 0.172 4.132 3.960 -0.000 0.000 0.304 181 G HA3 0.172 4.132 3.960 -0.000 0.000 0.304 181 G C -1.778 173.106 174.900 -0.026 0.000 1.303 181 G CA -0.660 44.443 45.100 0.005 0.000 0.825 181 G HN 0.389 nan 8.290 nan 0.000 0.484 182 D N -0.359 120.056 120.400 0.024 0.000 2.317 182 D HA 0.483 5.122 4.640 -0.000 0.000 0.252 182 D C 1.548 177.884 176.300 0.060 0.000 1.174 182 D CA 0.768 54.775 54.000 0.011 0.000 0.866 182 D CB 1.165 41.989 40.800 0.039 0.000 1.127 182 D HN 0.554 nan 8.370 nan 0.000 0.467 183 G N 2.644 111.447 108.800 0.005 0.000 2.446 183 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 183 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 183 G C 1.506 176.523 174.900 0.195 0.000 1.168 183 G CA 0.734 45.873 45.100 0.065 0.000 0.771 183 G HN 0.499 nan 8.290 nan 0.000 0.551 184 V N 1.122 121.102 119.914 0.110 0.000 2.594 184 V HA 0.008 4.128 4.120 -0.000 0.000 0.253 184 V C 3.034 179.245 176.094 0.195 0.000 1.069 184 V CA 2.390 64.815 62.300 0.208 0.000 1.082 184 V CB -0.461 31.401 31.823 0.066 0.000 0.680 184 V HN 0.450 nan 8.190 nan 0.000 0.469 185 A N -0.744 122.167 122.820 0.153 0.000 1.874 185 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 185 A C 2.085 179.762 177.584 0.155 0.000 1.189 185 A CA 1.636 53.751 52.037 0.130 0.000 0.615 185 A CB -0.889 18.176 19.000 0.108 0.000 0.830 185 A HN 0.621 nan 8.150 nan 0.000 0.443 186 F N 0.236 120.220 119.950 0.057 0.000 2.091 186 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 186 F C 1.874 177.718 175.800 0.073 0.000 1.103 186 F CA 1.977 60.013 58.000 0.060 0.000 1.228 186 F CB -0.179 38.850 39.000 0.049 0.000 0.984 186 F HN 0.203 nan 8.300 nan 0.000 0.477 187 L N 0.909 122.303 121.223 0.286 0.000 2.141 187 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 187 L C 2.311 179.210 176.870 0.048 0.000 1.094 187 L CA 1.762 56.696 54.840 0.157 0.000 0.763 187 L CB -1.201 40.978 42.059 0.200 0.000 0.908 187 L HN 0.208 nan 8.230 nan 0.000 0.437 188 K N -0.828 119.611 120.400 0.064 0.000 2.211 188 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 188 K C 1.101 177.695 176.600 -0.010 0.000 1.050 188 K CA 1.043 57.350 56.287 0.032 0.000 0.945 188 K CB 0.136 32.668 32.500 0.052 0.000 0.732 188 K HN 0.353 nan 8.250 nan 0.000 0.451 189 N N 0.449 119.118 118.700 -0.052 0.000 2.280 189 N HA 0.067 4.807 4.740 -0.000 0.000 0.192 189 N C -0.378 175.050 175.510 -0.137 0.000 1.109 189 N CA 0.190 53.187 53.050 -0.088 0.000 0.855 189 N CB 0.634 39.060 38.487 -0.102 0.000 0.974 189 N HN 0.127 nan 8.380 nan 0.000 0.482 190 A N 0.736 123.477 122.820 -0.133 0.000 2.445 190 A HA 0.564 4.884 4.320 -0.000 0.000 0.242 190 A C 0.589 178.150 177.584 -0.039 0.000 1.075 190 A CA -0.398 51.584 52.037 -0.091 0.000 0.777 190 A CB 0.198 19.239 19.000 0.067 0.000 1.013 190 A HN 0.261 nan 8.150 nan 0.000 0.493 191 A N 1.325 124.115 122.820 -0.052 0.000 2.462 191 A HA 0.424 4.744 4.320 -0.000 0.000 0.243 191 A C 0.508 178.081 177.584 -0.018 0.000 1.076 191 A CA -0.034 51.974 52.037 -0.050 0.000 0.773 191 A CB -0.069 18.883 19.000 -0.081 0.000 1.010 191 A HN 0.925 nan 8.150 nan 0.000 0.493 192 E N 1.457 121.649 120.200 -0.013 0.000 2.384 192 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 192 E C 1.059 177.661 176.600 0.003 0.000 1.012 192 E CA 0.662 57.064 56.400 0.004 0.000 0.901 192 E CB 0.120 29.819 29.700 -0.002 0.000 0.967 192 E HN 1.499 nan 8.360 nan 0.000 0.435 193 G N 3.407 112.225 108.800 0.030 0.000 2.356 193 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.296 193 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.296 193 G C 0.507 175.403 174.900 -0.006 0.000 1.022 193 G CA 0.834 45.952 45.100 0.029 0.000 0.961 193 G HN 0.657 nan 8.290 nan 0.000 0.510 194 S N -2.046 113.634 115.700 -0.034 0.000 2.523 194 S HA 0.462 4.932 4.470 -0.000 0.000 0.217 194 S C 0.407 174.813 174.600 -0.324 0.000 0.996 194 S CA -0.142 57.940 58.200 -0.197 0.000 0.921 194 S CB 0.522 63.534 63.200 -0.313 0.000 0.829 194 S HN 0.448 nan 8.310 nan 0.000 0.495 195 Y N 1.395 121.711 120.300 0.026 0.000 2.485 195 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 195 Y C 0.654 176.570 175.900 0.026 0.000 0.998 195 Y CA -1.168 56.952 58.100 0.033 0.000 1.059 195 Y CB 1.406 39.896 38.460 0.050 0.000 1.234 195 Y HN -0.033 nan 8.280 nan 0.000 0.461 196 D N 1.342 121.854 120.400 0.187 0.000 2.240 196 D HA 0.231 4.871 4.640 -0.000 0.000 0.206 196 D C -0.005 176.353 176.300 0.097 0.000 0.963 196 D CA 0.809 54.870 54.000 0.103 0.000 0.863 196 D CB 0.581 41.416 40.800 0.057 0.000 0.973 196 D HN 0.485 nan 8.370 nan 0.000 0.501 197 A N 0.310 123.198 122.820 0.113 0.000 2.547 197 A HA 0.539 4.858 4.320 -0.000 0.000 0.297 197 A C -1.273 176.311 177.584 0.000 0.000 1.056 197 A CA -0.533 51.532 52.037 0.047 0.000 0.688 197 A CB 1.872 20.872 19.000 0.001 0.000 1.282 197 A HN -0.107 nan 8.150 nan 0.000 0.400 198 V N 2.584 122.472 119.914 -0.043 0.000 2.531 198 V HA 0.519 4.639 4.120 -0.000 0.000 0.301 198 V C -0.620 175.427 176.094 -0.078 0.000 1.034 198 V CA -0.214 62.025 62.300 -0.101 0.000 0.865 198 V CB 1.552 33.310 31.823 -0.108 0.000 0.995 198 V HN 0.725 nan 8.190 nan 0.000 0.424 199 I N 4.567 125.084 120.570 -0.087 0.000 2.389 199 I HA 0.422 4.591 4.170 -0.000 0.000 0.288 199 I C -0.514 175.578 176.117 -0.042 0.000 0.999 199 I CA -0.768 60.480 61.300 -0.087 0.000 1.129 199 I CB 2.102 40.023 38.000 -0.133 0.000 1.288 199 I HN 0.283 nan 8.210 nan 0.000 0.444 200 V N 5.088 125.003 119.914 0.003 0.000 2.270 200 V HA 0.115 4.235 4.120 -0.000 0.000 0.263 200 V C 0.095 176.207 176.094 0.030 0.000 1.066 200 V CA -0.329 61.992 62.300 0.034 0.000 0.857 200 V CB 0.911 32.793 31.823 0.098 0.000 1.099 200 V HN 0.634 nan 8.190 nan 0.000 0.476 201 D N 3.791 124.209 120.400 0.031 0.000 2.713 201 D HA 0.108 4.748 4.640 -0.000 0.000 0.229 201 D C 0.990 177.335 176.300 0.075 0.000 1.136 201 D CA 0.077 54.143 54.000 0.110 0.000 1.010 201 D CB 0.182 41.051 40.800 0.115 0.000 1.084 201 D HN 0.616 nan 8.370 nan 0.000 0.495 202 S N 0.032 115.754 115.700 0.037 0.000 2.633 202 S HA 0.468 4.938 4.470 -0.000 0.000 0.257 202 S C 0.708 175.351 174.600 0.073 0.000 1.265 202 S CA -0.673 57.531 58.200 0.006 0.000 0.980 202 S CB 1.060 64.196 63.200 -0.107 0.000 1.017 202 S HN 0.169 nan 8.310 nan 0.000 0.577 203 S N -0.164 115.596 115.700 0.100 0.000 2.721 203 S HA 0.418 4.888 4.470 -0.000 0.000 0.296 203 S C -0.740 173.949 174.600 0.149 0.000 1.093 203 S CA -0.871 57.378 58.200 0.082 0.000 0.959 203 S CB 0.050 63.282 63.200 0.053 0.000 1.301 203 S HN 0.770 nan 8.310 nan 0.000 0.550 204 D N 3.238 123.678 120.400 0.065 0.000 2.382 204 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 204 D C -2.088 174.148 176.300 -0.105 0.000 1.120 204 D CA -0.939 53.048 54.000 -0.022 0.000 0.890 204 D CB 0.418 41.214 40.800 -0.006 0.000 1.201 204 D HN 0.190 nan 8.370 nan 0.000 0.433 205 P HA 0.048 nan 4.420 nan 0.000 0.225 205 P C 0.534 177.672 177.300 -0.271 0.000 1.768 205 P CA -0.055 62.737 63.100 -0.512 0.000 0.943 205 P CB 0.084 31.030 31.700 -1.256 0.000 1.936 206 I N 0.298 120.778 120.570 -0.150 0.000 2.947 206 I HA 0.280 4.450 4.170 -0.000 0.000 0.263 206 I C 1.338 177.412 176.117 -0.072 0.000 1.130 206 I CA 1.026 62.256 61.300 -0.117 0.000 1.448 206 I CB -0.109 37.826 38.000 -0.110 0.000 1.222 206 I HN 0.106 nan 8.210 nan 0.000 0.453 207 G N -0.459 108.317 108.800 -0.041 0.000 3.310 207 G HA2 0.286 4.246 3.960 -0.000 0.000 0.176 207 G HA3 0.286 4.246 3.960 -0.000 0.000 0.176 207 G C -1.713 173.183 174.900 -0.006 0.000 1.307 207 G CA 0.060 45.149 45.100 -0.019 0.000 0.935 207 G HN 0.055 nan 8.290 nan 0.000 0.628 208 P HA -0.021 nan 4.420 nan 0.000 0.220 208 P C 1.588 178.885 177.300 -0.006 0.000 1.144 208 P CA 1.758 64.863 63.100 0.008 0.000 0.800 208 P CB 0.069 31.788 31.700 0.031 0.000 0.772 209 A N -0.567 122.259 122.820 0.010 0.000 2.235 209 A HA -0.099 4.221 4.320 -0.000 0.000 0.208 209 A C 2.102 179.767 177.584 0.135 0.000 1.172 209 A CA 0.759 52.814 52.037 0.029 0.000 0.786 209 A CB -0.989 18.052 19.000 0.068 0.000 0.804 209 A HN 0.130 nan 8.150 nan 0.000 0.479 210 K N 0.187 120.634 120.400 0.079 0.000 2.283 210 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 210 K C 1.724 178.413 176.600 0.148 0.000 1.048 210 K CA 1.278 57.631 56.287 0.110 0.000 0.948 210 K CB -0.078 32.417 32.500 -0.008 0.000 0.742 210 K HN 0.632 nan 8.250 nan 0.000 0.458 211 E N 0.642 120.849 120.200 0.011 0.000 2.153 211 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 211 E C 1.468 177.914 176.600 -0.257 0.000 0.988 211 E CA 0.706 57.056 56.400 -0.082 0.000 0.811 211 E CB 0.021 29.653 29.700 -0.115 0.000 0.746 211 E HN 0.329 nan 8.360 nan 0.000 0.466 212 L N 0.174 121.140 121.223 -0.428 0.000 2.633 212 L HA -0.054 4.285 4.340 -0.000 0.000 0.235 212 L C 0.608 177.022 176.870 -0.760 0.000 1.163 212 L CA 0.296 54.550 54.840 -0.978 0.000 0.859 212 L CB -0.014 41.488 42.059 -0.928 0.000 0.973 212 L HN 0.182 nan 8.230 nan 0.000 0.451 213 F N -1.283 118.513 119.950 -0.257 0.000 2.746 213 F HA 0.236 4.763 4.527 -0.000 0.000 0.320 213 F C 0.942 176.731 175.800 -0.017 0.000 1.097 213 F CA -0.547 57.413 58.000 -0.067 0.000 1.195 213 F CB 0.458 39.495 39.000 0.062 0.000 1.056 213 F HN -0.037 nan 8.300 nan 0.000 0.562 214 E N 0.235 120.427 120.200 -0.013 0.000 2.232 214 E HA 0.260 4.610 4.350 -0.000 0.000 0.265 214 E C 0.655 177.303 176.600 0.079 0.000 1.001 214 E CA -0.741 55.717 56.400 0.096 0.000 0.870 214 E CB 1.472 31.221 29.700 0.083 0.000 1.175 214 E HN -0.007 nan 8.360 nan 0.000 0.407 215 K N 0.790 121.323 120.400 0.221 0.000 2.059 215 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 215 K C -0.945 175.740 176.600 0.141 0.000 1.050 215 K CA 1.747 58.180 56.287 0.244 0.000 0.927 215 K CB -1.047 31.553 32.500 0.166 0.000 0.714 215 K HN 0.299 nan 8.250 nan 0.000 0.447 216 P HA -0.192 nan 4.420 nan 0.000 0.215 216 P C 1.267 178.610 177.300 0.072 0.000 1.157 216 P CA 1.123 64.264 63.100 0.068 0.000 0.874 216 P CB -0.064 31.677 31.700 0.068 0.000 0.790 217 F N -0.732 119.148 119.950 -0.116 0.000 2.134 217 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 217 F C 1.923 177.663 175.800 -0.100 0.000 1.097 217 F CA 1.401 59.298 58.000 -0.172 0.000 1.264 217 F CB -0.939 37.857 39.000 -0.339 0.000 1.001 217 F HN -0.227 nan 8.300 nan 0.000 0.479 218 F N 0.625 120.537 119.950 -0.064 0.000 2.134 218 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 218 F C 2.650 178.301 175.800 -0.247 0.000 1.097 218 F CA 1.580 59.502 58.000 -0.130 0.000 1.264 218 F CB -1.461 37.586 39.000 0.078 0.000 1.001 218 F HN 0.085 nan 8.300 nan 0.000 0.479 219 Q N 0.100 119.886 119.800 -0.024 0.000 2.124 219 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 219 Q C 2.410 178.346 176.000 -0.107 0.000 0.977 219 Q CA 2.002 57.737 55.803 -0.113 0.000 0.850 219 Q CB -0.586 28.118 28.738 -0.057 0.000 0.901 219 Q HN 0.230 nan 8.270 nan 0.000 0.429 220 S N -1.449 114.185 115.700 -0.110 0.000 2.368 220 S HA -0.105 4.364 4.470 -0.000 0.000 0.225 220 S C 1.792 176.312 174.600 -0.133 0.000 1.030 220 S CA 1.316 59.451 58.200 -0.108 0.000 0.999 220 S CB -0.349 62.791 63.200 -0.101 0.000 0.844 220 S HN 0.317 nan 8.310 nan 0.000 0.459 221 V N 2.007 121.784 119.914 -0.229 0.000 2.307 221 V HA -0.083 4.037 4.120 -0.000 0.000 0.245 221 V C 2.851 178.973 176.094 0.047 0.000 1.045 221 V CA 1.691 63.916 62.300 -0.125 0.000 1.024 221 V CB -1.312 30.438 31.823 -0.123 0.000 0.651 221 V HN 0.600 nan 8.190 nan 0.000 0.449 222 A N -0.299 122.540 122.820 0.032 0.000 1.978 222 A HA -0.259 4.060 4.320 -0.000 0.000 0.220 222 A C 2.412 180.008 177.584 0.020 0.000 1.170 222 A CA 2.030 54.085 52.037 0.030 0.000 0.636 222 A CB -0.562 18.235 19.000 -0.339 0.000 0.810 222 A HN 0.468 nan 8.150 nan 0.000 0.448 223 R N -0.661 119.830 120.500 -0.013 0.000 2.090 223 R HA -0.020 4.320 4.340 -0.000 0.000 0.228 223 R C 2.216 178.542 176.300 0.044 0.000 1.110 223 R CA 1.134 57.236 56.100 0.003 0.000 0.973 223 R CB -0.285 30.007 30.300 -0.012 0.000 0.869 223 R HN 0.457 nan 8.270 nan 0.000 0.440 224 A N 0.748 123.609 122.820 0.069 0.000 2.066 224 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 224 A C 0.941 178.653 177.584 0.213 0.000 1.157 224 A CA 0.404 52.533 52.037 0.154 0.000 0.670 224 A CB -0.103 19.002 19.000 0.174 0.000 0.804 224 A HN 0.188 nan 8.150 nan 0.000 0.453 225 L N 0.928 122.246 121.223 0.159 0.000 2.371 225 L HA 0.237 4.576 4.340 -0.000 0.000 0.272 225 L C 1.142 178.081 176.870 0.114 0.000 1.124 225 L CA -0.814 54.125 54.840 0.164 0.000 0.816 225 L CB 0.748 42.908 42.059 0.168 0.000 1.129 225 L HN 0.479 nan 8.230 nan 0.000 0.448 226 R N 5.127 125.686 120.500 0.097 0.000 2.774 226 R HA 0.235 4.575 4.340 -0.000 0.000 0.269 226 R C -2.501 173.833 176.300 0.058 0.000 1.068 226 R CA -1.181 54.953 56.100 0.057 0.000 1.180 226 R CB 0.116 30.440 30.300 0.040 0.000 1.077 226 R HN 0.276 nan 8.270 nan 0.000 0.513 227 P HA 0.051 nan 4.420 nan 0.000 0.271 227 P C 0.189 177.510 177.300 0.035 0.000 1.220 227 P CA 0.919 64.043 63.100 0.039 0.000 0.768 227 P CB 0.659 32.374 31.700 0.024 0.000 0.848 228 G N 1.984 110.810 108.800 0.045 0.000 2.157 228 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.248 228 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.248 228 G C 0.508 175.423 174.900 0.025 0.000 0.979 228 G CA -0.173 44.939 45.100 0.021 0.000 0.650 228 G HN 0.884 nan 8.290 nan 0.000 0.529 229 G N -1.008 107.830 108.800 0.062 0.000 2.572 229 G HA2 0.723 4.683 3.960 -0.000 0.000 0.261 229 G HA3 0.723 4.683 3.960 -0.000 0.000 0.261 229 G C 0.245 175.200 174.900 0.092 0.000 1.197 229 G CA 0.382 45.527 45.100 0.074 0.000 0.870 229 G HN 1.642 nan 8.290 nan 0.000 0.548 230 V N -1.679 118.291 119.914 0.093 0.000 2.914 230 V HA 0.831 4.951 4.120 -0.000 0.000 0.314 230 V C -0.499 175.615 176.094 0.033 0.000 1.084 230 V CA -1.079 61.297 62.300 0.127 0.000 0.963 230 V CB 1.463 33.462 31.823 0.294 0.000 1.025 230 V HN 0.880 nan 8.190 nan 0.000 0.432 231 V N 3.279 123.142 119.914 -0.085 0.000 2.735 231 V HA 0.752 4.872 4.120 -0.000 0.000 0.310 231 V C -0.707 175.267 176.094 -0.199 0.000 1.061 231 V CA -0.226 61.993 62.300 -0.135 0.000 0.913 231 V CB 1.774 33.495 31.823 -0.170 0.000 1.005 231 V HN 1.428 nan 8.190 nan 0.000 0.428 232 C N 5.317 124.529 119.300 -0.147 0.000 2.344 232 C HA 0.776 5.236 4.460 -0.000 0.000 0.326 232 C C 0.107 175.061 174.990 -0.059 0.000 1.201 232 C CA -0.065 58.851 59.018 -0.171 0.000 1.410 232 C CB 0.321 27.915 27.740 -0.243 0.000 2.070 232 C HN 1.030 nan 8.230 nan 0.000 0.445 233 T N 4.796 119.354 114.554 0.007 0.000 2.855 233 T HA 0.293 4.643 4.350 -0.000 0.000 0.281 233 T C -0.498 174.309 174.700 0.179 0.000 1.007 233 T CA -0.032 62.125 62.100 0.094 0.000 1.009 233 T CB 1.340 70.295 68.868 0.145 0.000 0.983 233 T HN 0.811 nan 8.240 nan 0.000 0.455 234 Q N 2.230 122.145 119.800 0.190 0.000 2.286 234 Q HA 0.365 4.705 4.340 -0.000 0.000 0.267 234 Q C -0.813 175.283 176.000 0.160 0.000 1.028 234 Q CA -0.195 55.726 55.803 0.197 0.000 0.901 234 Q CB 0.691 29.576 28.738 0.245 0.000 1.183 234 Q HN 0.734 nan 8.270 nan 0.000 0.392 235 A N 5.843 128.690 122.820 0.045 0.000 3.214 235 A HA 0.317 4.637 4.320 -0.000 0.000 0.304 235 A C -0.154 177.558 177.584 0.213 0.000 0.969 235 A CA -0.496 51.663 52.037 0.204 0.000 0.986 235 A CB 0.269 19.390 19.000 0.202 0.000 1.073 235 A HN 0.874 nan 8.150 nan 0.000 0.487 236 E N -0.174 120.114 120.200 0.147 0.000 5.391 236 E HA -0.217 4.133 4.350 -0.000 0.000 0.186 236 E C 0.299 177.060 176.600 0.269 0.000 1.508 236 E CA 1.243 57.747 56.400 0.173 0.000 2.573 236 E CB -0.883 28.926 29.700 0.182 0.000 2.040 236 E HN 0.819 nan 8.360 nan 0.000 0.432 237 S N -0.477 115.458 115.700 0.391 0.000 2.462 237 S HA 0.423 4.892 4.470 -0.000 0.000 0.294 237 S C 1.457 176.207 174.600 0.250 0.000 1.144 237 S CA -0.533 57.863 58.200 0.327 0.000 1.088 237 S CB 0.568 63.926 63.200 0.265 0.000 1.009 237 S HN 0.430 nan 8.310 nan 0.000 0.484 238 L N 3.502 124.843 121.223 0.197 0.000 2.191 238 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 238 L C 1.517 178.441 176.870 0.090 0.000 1.103 238 L CA 1.230 56.061 54.840 -0.016 0.000 0.769 238 L CB -0.273 41.562 42.059 -0.372 0.000 0.908 238 L HN 0.753 nan 8.230 nan 0.000 0.438 239 W N -0.341 121.072 121.300 0.188 0.000 2.467 239 W HA -0.046 4.613 4.660 -0.000 0.000 0.275 239 W C 2.058 178.525 176.519 -0.087 0.000 1.239 239 W CA 0.446 57.837 57.345 0.077 0.000 1.266 239 W CB 0.045 29.565 29.460 0.101 0.000 1.112 239 W HN 0.039 nan 8.180 nan 0.000 0.576 240 L N -2.595 118.633 121.223 0.009 0.000 2.467 240 L HA 0.231 4.571 4.340 -0.000 0.000 0.213 240 L C 0.183 176.767 176.870 -0.476 0.000 1.053 240 L CA 0.304 54.941 54.840 -0.339 0.000 0.847 240 L CB -0.414 41.233 42.059 -0.686 0.000 1.075 240 L HN -0.145 nan 8.230 nan 0.000 0.479 244 I N 2.243 122.858 120.570 0.074 0.000 2.163 244 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 244 I C 2.527 178.698 176.117 0.090 0.000 1.085 244 I CA 1.251 62.586 61.300 0.058 0.000 1.347 244 I CB -0.258 37.749 38.000 0.013 0.000 1.044 244 I HN 0.039 nan 8.210 nan 0.000 0.408 245 I N 0.444 121.073 120.570 0.098 0.000 2.423 245 I HA -0.287 3.883 4.170 -0.000 0.000 0.254 245 I C 2.482 178.626 176.117 0.046 0.000 1.151 245 I CA 1.351 62.705 61.300 0.090 0.000 1.421 245 I CB -0.407 37.584 38.000 -0.015 0.000 1.079 245 I HN 0.316 nan 8.210 nan 0.000 0.431 246 E N 0.788 121.002 120.200 0.025 0.000 2.047 246 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 246 E C 1.663 178.296 176.600 0.054 0.000 0.987 246 E CA 1.305 57.715 56.400 0.016 0.000 0.799 246 E CB 0.120 29.826 29.700 0.011 0.000 0.752 246 E HN 0.446 nan 8.360 nan 0.000 0.449 247 D N 0.310 120.757 120.400 0.079 0.000 2.117 247 D HA -0.120 4.519 4.640 -0.000 0.000 0.198 247 D C 2.025 178.419 176.300 0.158 0.000 0.982 247 D CA 0.749 54.813 54.000 0.107 0.000 0.828 247 D CB -0.152 40.712 40.800 0.107 0.000 0.967 247 D HN 0.243 nan 8.370 nan 0.000 0.464 248 I N 0.675 121.363 120.570 0.196 0.000 2.142 248 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 248 I C 2.473 178.675 176.117 0.141 0.000 1.078 248 I CA 0.715 62.172 61.300 0.262 0.000 1.343 248 I CB -0.316 37.885 38.000 0.336 0.000 1.046 248 I HN -0.126 nan 8.210 nan 0.000 0.405 249 V N 0.162 120.144 119.914 0.113 0.000 2.392 249 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 249 V C 2.634 178.762 176.094 0.057 0.000 1.059 249 V CA 2.263 64.606 62.300 0.070 0.000 1.051 249 V CB -0.650 31.202 31.823 0.049 0.000 0.658 249 V HN 0.502 nan 8.190 nan 0.000 0.455 250 S N 0.407 116.148 115.700 0.069 0.000 2.345 250 S HA -0.208 4.262 4.470 -0.000 0.000 0.220 250 S C 1.943 176.591 174.600 0.080 0.000 1.031 250 S CA 1.812 60.052 58.200 0.066 0.000 0.996 250 S CB -0.418 62.823 63.200 0.067 0.000 0.882 250 S HN 0.661 nan 8.310 nan 0.000 0.445 251 N N 1.098 119.868 118.700 0.117 0.000 2.069 251 N HA -0.076 4.664 4.740 -0.000 0.000 0.191 251 N C 1.994 177.552 175.510 0.080 0.000 1.031 251 N CA 1.565 54.705 53.050 0.150 0.000 0.852 251 N CB -1.252 37.425 38.487 0.316 0.000 1.018 251 N HN 0.474 nan 8.380 nan 0.000 0.423 252 C N 0.586 119.877 119.300 -0.017 0.000 2.429 252 C HA -0.017 4.443 4.460 -0.000 0.000 0.277 252 C C 2.649 177.736 174.990 0.160 0.000 1.262 252 C CA 0.155 59.194 59.018 0.034 0.000 1.733 252 C CB -0.983 26.689 27.740 -0.113 0.000 2.010 252 C HN 0.460 nan 8.230 nan 0.000 0.483 253 R N 0.700 121.253 120.500 0.088 0.000 2.237 253 R HA -0.114 4.226 4.340 -0.000 0.000 0.219 253 R C 2.067 178.407 176.300 0.066 0.000 1.080 253 R CA 1.087 57.238 56.100 0.086 0.000 0.995 253 R CB -0.174 30.162 30.300 0.059 0.000 0.875 253 R HN 0.649 nan 8.270 nan 0.000 0.462 254 E N -0.424 119.805 120.200 0.049 0.000 2.190 254 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 254 E C 1.395 177.979 176.600 -0.026 0.000 0.978 254 E CA 0.378 56.791 56.400 0.022 0.000 0.839 254 E CB 0.342 30.062 29.700 0.033 0.000 0.787 254 E HN 0.208 nan 8.360 nan 0.000 0.473 255 I N 0.379 120.897 120.570 -0.086 0.000 2.494 255 I HA -0.014 4.156 4.170 -0.000 0.000 0.250 255 I C 0.437 176.296 176.117 -0.430 0.000 1.112 255 I CA 0.690 61.810 61.300 -0.298 0.000 1.438 255 I CB -0.547 37.154 38.000 -0.498 0.000 1.111 255 I HN -0.051 nan 8.210 nan 0.000 0.431 256 F N 1.491 121.433 119.950 -0.014 0.000 2.411 256 F HA 0.274 4.801 4.527 -0.000 0.000 0.355 256 F C 1.426 177.230 175.800 0.008 0.000 1.117 256 F CA -0.223 57.775 58.000 -0.004 0.000 1.139 256 F CB 0.712 39.702 39.000 -0.018 0.000 1.120 256 F HN -0.200 nan 8.300 nan 0.000 0.493 257 K N 1.614 122.106 120.400 0.153 0.000 2.374 257 K HA 0.202 4.522 4.320 -0.000 0.000 0.196 257 K C 1.310 177.972 176.600 0.103 0.000 1.023 257 K CA -0.064 56.282 56.287 0.097 0.000 1.103 257 K CB 0.413 32.944 32.500 0.051 0.000 0.848 257 K HN 0.863 nan 8.250 nan 0.000 0.528 258 G N -0.001 108.887 108.800 0.147 0.000 3.137 258 G HA2 0.099 4.059 3.960 -0.000 0.000 0.163 258 G HA3 0.099 4.059 3.960 -0.000 0.000 0.163 258 G C -0.375 174.588 174.900 0.106 0.000 1.602 258 G CA -0.429 44.733 45.100 0.104 0.000 1.067 258 G HN 0.067 nan 8.290 nan 0.000 0.568 259 S N -1.246 114.522 115.700 0.112 0.000 2.585 259 S HA 0.548 5.018 4.470 -0.000 0.000 0.277 259 S C -0.654 174.055 174.600 0.181 0.000 1.241 259 S CA -0.320 57.968 58.200 0.146 0.000 1.041 259 S CB 1.744 65.038 63.200 0.156 0.000 0.987 259 S HN 0.360 nan 8.310 nan 0.000 0.512 260 V N 3.637 123.626 119.914 0.125 0.000 2.462 260 V HA 0.424 4.544 4.120 -0.000 0.000 0.288 260 V C -0.904 175.227 176.094 0.062 0.000 1.020 260 V CA -0.751 61.580 62.300 0.052 0.000 0.857 260 V CB 1.172 33.028 31.823 0.054 0.000 1.013 260 V HN 0.851 nan 8.190 nan 0.000 0.431 261 N N 2.567 121.285 118.700 0.030 0.000 2.312 261 N HA 0.663 5.403 4.740 -0.000 0.000 0.296 261 N C -1.599 174.025 175.510 0.189 0.000 1.193 261 N CA -0.684 52.447 53.050 0.135 0.000 0.773 261 N CB 2.359 40.938 38.487 0.154 0.000 1.435 261 N HN 0.637 nan 8.380 nan 0.000 0.484 262 Y N 0.746 121.137 120.300 0.151 0.000 2.364 262 Y HA 0.754 5.304 4.550 -0.000 0.000 0.340 262 Y C -1.145 174.784 175.900 0.048 0.000 0.975 262 Y CA -0.797 57.344 58.100 0.068 0.000 1.089 262 Y CB 0.941 39.394 38.460 -0.010 0.000 1.192 262 Y HN 0.666 nan 8.280 nan 0.000 0.454 263 A N 6.021 128.612 122.820 -0.381 0.000 2.413 263 A HA 0.839 5.159 4.320 -0.000 0.000 0.307 263 A C -1.854 175.644 177.584 -0.143 0.000 1.087 263 A CA -0.601 51.187 52.037 -0.414 0.000 0.750 263 A CB 1.278 19.625 19.000 -1.088 0.000 1.296 263 A HN 0.831 nan 8.150 nan 0.000 0.423 264 W N 0.233 121.429 121.300 -0.174 0.000 3.031 264 W HA 0.840 5.500 4.660 -0.000 0.000 0.337 264 W C -1.161 175.380 176.519 0.037 0.000 1.187 264 W CA -0.994 56.315 57.345 -0.060 0.000 1.166 264 W CB 0.687 30.201 29.460 0.090 0.000 1.437 264 W HN 0.926 nan 8.180 nan 0.000 0.551 265 T N 0.741 115.301 114.554 0.010 0.000 2.868 265 T HA 0.397 4.746 4.350 -0.000 0.000 0.306 265 T C -1.065 173.567 174.700 -0.113 0.000 1.224 265 T CA -0.350 61.714 62.100 -0.061 0.000 1.012 265 T CB 1.532 70.506 68.868 0.177 0.000 1.221 265 T HN 0.665 nan 8.240 nan 0.000 0.499 266 S N 1.658 117.303 115.700 -0.092 0.000 2.505 266 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 266 S C -0.697 173.838 174.600 -0.107 0.000 1.274 266 S CA -0.312 57.842 58.200 -0.076 0.000 1.053 266 S CB -0.206 63.004 63.200 0.017 0.000 0.919 266 S HN 0.574 nan 8.310 nan 0.000 0.490 267 V N 8.429 128.311 119.914 -0.054 0.000 2.629 267 V HA 0.262 4.382 4.120 -0.000 0.000 0.263 267 V C -1.916 174.120 176.094 -0.097 0.000 0.959 267 V CA -1.201 61.029 62.300 -0.117 0.000 0.869 267 V CB 1.173 32.953 31.823 -0.071 0.000 1.060 267 V HN 0.610 nan 8.190 nan 0.000 0.474 268 P HA -0.188 nan 4.420 nan 0.000 0.219 268 P C 1.480 178.736 177.300 -0.072 0.000 1.153 268 P CA 1.888 64.967 63.100 -0.035 0.000 0.865 268 P CB 0.149 31.877 31.700 0.047 0.000 0.788 269 T N -3.412 111.055 114.554 -0.145 0.000 3.113 269 T HA -0.016 4.334 4.350 -0.000 0.000 0.256 269 T C 0.283 174.960 174.700 -0.038 0.000 1.131 269 T CA 0.573 62.585 62.100 -0.147 0.000 1.074 269 T CB -0.439 68.286 68.868 -0.240 0.000 0.944 269 T HN -0.029 nan 8.240 nan 0.000 0.516 270 Y N 2.234 122.514 120.300 -0.034 0.000 2.310 270 Y HA 0.344 4.893 4.550 -0.000 0.000 0.326 270 Y C -2.182 173.590 175.900 -0.214 0.000 1.151 270 Y CA -4.042 53.965 58.100 -0.155 0.000 1.195 270 Y CB 0.312 38.672 38.460 -0.166 0.000 1.210 270 Y HN -0.083 nan 8.280 nan 0.000 0.483 271 P HA -0.106 nan 4.420 nan 0.000 0.261 271 P C 0.515 177.655 177.300 -0.267 0.000 1.173 271 P CA 1.582 64.225 63.100 -0.762 0.000 0.760 271 P CB 1.005 31.825 31.700 -1.467 0.000 0.783 272 S N 1.578 117.196 115.700 -0.138 0.000 2.765 272 S HA -0.186 4.284 4.470 -0.000 0.000 0.266 272 S C 1.322 175.961 174.600 0.065 0.000 1.302 272 S CA 1.742 59.935 58.200 -0.012 0.000 1.274 272 S CB -2.591 60.646 63.200 0.061 0.000 1.559 272 S HN 1.204 nan 8.310 nan 0.000 0.658 273 G N -0.728 108.146 108.800 0.124 0.000 2.212 273 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.266 273 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.266 273 G C 0.710 175.666 174.900 0.094 0.000 0.978 273 G CA 0.900 46.054 45.100 0.089 0.000 0.632 273 G HN 2.254 nan 8.290 nan 0.000 0.537 274 V N -2.381 117.635 119.914 0.170 0.000 3.078 274 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 274 V C -0.412 175.812 176.094 0.217 0.000 1.138 274 V CA -1.295 61.117 62.300 0.187 0.000 1.007 274 V CB 2.205 34.216 31.823 0.313 0.000 1.045 274 V HN 0.829 nan 8.190 nan 0.000 0.432 275 I N 1.019 121.683 120.570 0.155 0.000 2.802 275 I HA 0.935 5.105 4.170 -0.000 0.000 0.298 275 I C 0.277 176.304 176.117 -0.150 0.000 1.176 275 I CA 0.113 61.417 61.300 0.008 0.000 1.025 275 I CB 2.152 40.127 38.000 -0.043 0.000 1.243 275 I HN 1.119 nan 8.210 nan 0.000 0.424 276 G N 3.961 112.607 108.800 -0.256 0.000 2.597 276 G HA2 0.758 4.718 3.960 -0.000 0.000 0.317 276 G HA3 0.758 4.718 3.960 -0.000 0.000 0.317 276 G C -1.528 172.781 174.900 -0.985 0.000 1.230 276 G CA -0.321 44.482 45.100 -0.495 0.000 0.996 276 G HN 0.373 nan 8.290 nan 0.000 0.490 280 C N 1.616 120.561 119.300 -0.591 0.000 2.712 280 C HA 0.879 5.339 4.460 -0.000 0.000 0.308 280 C C 0.335 175.252 174.990 -0.122 0.000 1.201 280 C CA -0.752 58.006 59.018 -0.434 0.000 1.554 280 C CB 2.079 29.103 27.740 -1.194 0.000 2.117 280 C HN 0.879 nan 8.230 nan 0.000 0.480 281 S N 0.379 116.123 115.700 0.074 0.000 2.548 281 S HA 0.813 5.283 4.470 -0.000 0.000 0.286 281 S C -0.451 174.275 174.600 0.210 0.000 1.098 281 S CA -0.367 57.912 58.200 0.132 0.000 0.930 281 S CB 1.437 64.675 63.200 0.063 0.000 1.070 281 S HN 0.972 nan 8.310 nan 0.000 0.480 282 T N -0.877 113.822 114.554 0.242 0.000 2.824 282 T HA 0.508 4.857 4.350 -0.000 0.000 0.277 282 T C 0.107 174.885 174.700 0.130 0.000 0.975 282 T CA -0.545 61.709 62.100 0.256 0.000 0.966 282 T CB 0.335 69.332 68.868 0.217 0.000 1.054 282 T HN 0.817 nan 8.240 nan 0.000 0.533 283 E N -0.021 120.236 120.200 0.096 0.000 2.529 283 E HA 0.419 4.769 4.350 -0.000 0.000 0.259 283 E C 0.587 177.211 176.600 0.040 0.000 0.966 283 E CA 1.541 57.973 56.400 0.054 0.000 0.937 283 E CB -0.643 29.078 29.700 0.035 0.000 0.923 283 E HN 1.143 nan 8.360 nan 0.000 0.468 284 G N 3.548 112.362 108.800 0.024 0.000 2.291 284 G HA2 0.002 3.961 3.960 -0.000 0.000 0.249 284 G HA3 0.002 3.961 3.960 -0.000 0.000 0.249 284 G C -2.464 172.435 174.900 -0.002 0.000 1.340 284 G CA -0.556 44.551 45.100 0.012 0.000 1.017 284 G HN 0.594 nan 8.290 nan 0.000 0.470 285 P HA 0.261 nan 4.420 nan 0.000 0.265 285 P C -0.567 176.708 177.300 -0.043 0.000 1.187 285 P CA 0.031 63.115 63.100 -0.026 0.000 0.766 285 P CB 0.302 31.985 31.700 -0.029 0.000 0.820 286 D N 1.094 121.464 120.400 -0.050 0.000 2.382 286 D HA 0.137 4.777 4.640 -0.000 0.000 0.240 286 D C -0.236 175.989 176.300 -0.125 0.000 1.146 286 D CA 0.404 54.362 54.000 -0.071 0.000 0.897 286 D CB 0.631 41.397 40.800 -0.057 0.000 1.197 286 D HN -0.034 nan 8.370 nan 0.000 0.432 287 V N 2.002 121.799 119.914 -0.194 0.000 2.482 287 V HA 0.075 4.195 4.120 -0.000 0.000 0.295 287 V C -0.442 175.406 176.094 -0.410 0.000 1.026 287 V CA -0.827 61.254 62.300 -0.364 0.000 0.856 287 V CB 1.959 33.431 31.823 -0.586 0.000 1.001 287 V HN 0.404 nan 8.190 nan 0.000 0.424 288 D N 3.843 124.059 120.400 -0.308 0.000 2.479 288 D HA 0.314 4.954 4.640 -0.000 0.000 0.218 288 D C 0.617 176.790 176.300 -0.212 0.000 1.131 288 D CA -0.354 53.532 54.000 -0.189 0.000 0.916 288 D CB 0.684 41.461 40.800 -0.039 0.000 1.022 288 D HN 0.327 nan 8.370 nan 0.000 0.515 289 F N 2.031 121.890 119.950 -0.152 0.000 2.365 289 F HA -0.007 4.519 4.527 -0.000 0.000 0.300 289 F C 2.197 177.758 175.800 -0.399 0.000 1.090 289 F CA 0.772 58.652 58.000 -0.199 0.000 1.408 289 F CB -0.021 38.799 39.000 -0.299 0.000 1.060 289 F HN 0.297 nan 8.300 nan 0.000 0.534 290 K N -0.832 119.309 120.400 -0.431 0.000 2.155 290 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 290 K C -0.233 176.130 176.600 -0.395 0.000 1.052 290 K CA 1.016 56.967 56.287 -0.560 0.000 0.948 290 K CB -0.245 31.882 32.500 -0.621 0.000 0.728 290 K HN 0.298 nan 8.250 nan 0.000 0.448 291 H N 0.913 120.000 119.070 0.029 0.000 2.786 291 H HA 0.176 4.732 4.556 -0.000 0.000 0.284 291 H C -2.520 172.748 175.328 -0.099 0.000 1.104 291 H CA -2.353 53.692 56.048 -0.006 0.000 1.339 291 H CB 0.580 30.330 29.762 -0.020 0.000 1.427 291 H HN 0.007 nan 8.280 nan 0.000 0.497 292 P HA -0.147 nan 4.420 nan 0.000 0.255 292 P C 0.569 177.817 177.300 -0.087 0.000 1.161 292 P CA 0.114 63.038 63.100 -0.294 0.000 0.768 292 P CB 1.130 32.495 31.700 -0.559 0.000 0.746 293 L N 3.652 124.846 121.223 -0.049 0.000 2.307 293 L HA 0.199 4.539 4.340 -0.000 0.000 0.211 293 L C 0.665 177.528 176.870 -0.012 0.000 1.099 293 L CA 1.403 56.226 54.840 -0.028 0.000 0.816 293 L CB -0.536 41.500 42.059 -0.038 0.000 0.952 293 L HN 0.268 nan 8.230 nan 0.000 0.455 294 N N 0.763 119.466 118.700 0.005 0.000 2.813 294 N HA 0.285 5.025 4.740 -0.000 0.000 0.282 294 N C -2.802 172.747 175.510 0.065 0.000 1.748 294 N CA -2.085 50.986 53.050 0.035 0.000 0.860 294 N CB 0.681 39.197 38.487 0.048 0.000 1.204 294 N HN 0.083 nan 8.380 nan 0.000 0.490 295 P HA 0.158 nan 4.420 nan 0.000 0.275 295 P C 0.277 177.602 177.300 0.041 0.000 1.227 295 P CA -0.112 63.031 63.100 0.071 0.000 0.781 295 P CB 1.570 33.294 31.700 0.039 0.000 0.906 306 P HA 0.465 nan 4.420 nan 0.000 0.274 306 P C -0.175 177.139 177.300 0.022 0.000 1.246 306 P CA -0.502 62.601 63.100 0.003 0.000 0.795 306 P CB 1.021 32.723 31.700 0.003 0.000 1.006 307 L N 1.360 122.600 121.223 0.029 0.000 2.416 307 L HA 0.111 4.450 4.340 -0.000 0.000 0.272 307 L C 1.593 178.516 176.870 0.087 0.000 1.161 307 L CA 0.036 54.921 54.840 0.074 0.000 0.845 307 L CB 0.214 42.332 42.059 0.098 0.000 1.119 307 L HN 0.427 nan 8.230 nan 0.000 0.464 308 K N 2.137 122.614 120.400 0.127 0.000 2.367 308 K HA 0.095 4.414 4.320 -0.000 0.000 0.194 308 K C 0.386 177.111 176.600 0.210 0.000 1.027 308 K CA 0.502 56.868 56.287 0.131 0.000 1.075 308 K CB 0.509 33.079 32.500 0.118 0.000 0.845 308 K HN 0.501 nan 8.250 nan 0.000 0.529 309 F N -1.074 118.921 119.950 0.076 0.000 1.901 309 F HA 0.170 4.697 4.527 -0.000 0.000 0.239 309 F C -0.184 175.674 175.800 0.097 0.000 1.133 309 F CA -0.860 57.187 58.000 0.077 0.000 1.271 309 F CB 0.169 39.224 39.000 0.091 0.000 1.652 309 F HN -0.168 nan 8.300 nan 0.000 0.543 310 Y N 3.952 124.402 120.300 0.249 0.000 2.683 310 Y HA 0.276 4.826 4.550 -0.000 0.000 0.340 310 Y C -0.380 175.530 175.900 0.017 0.000 1.245 310 Y CA 0.486 58.673 58.100 0.144 0.000 1.485 310 Y CB 0.007 38.618 38.460 0.251 0.000 1.328 310 Y HN 0.476 nan 8.280 nan 0.000 0.603 311 N N 2.090 120.294 118.700 -0.826 0.000 3.127 311 N HA 0.422 5.162 4.740 -0.000 0.000 0.239 311 N C -0.371 174.745 175.510 -0.657 0.000 1.407 311 N CA -0.378 52.335 53.050 -0.562 0.000 0.891 311 N CB 0.578 38.916 38.487 -0.249 0.000 1.447 311 N HN 0.616 nan 8.380 nan 0.000 0.507 312 A N 0.084 122.723 122.820 -0.303 0.000 1.917 312 A HA -0.225 4.094 4.320 -0.000 0.000 0.219 312 A C 1.547 179.084 177.584 -0.078 0.000 1.182 312 A CA 2.157 54.105 52.037 -0.148 0.000 0.633 312 A CB -0.980 17.984 19.000 -0.060 0.000 0.819 312 A HN 0.792 nan 8.150 nan 0.000 0.448 313 E N -0.130 120.010 120.200 -0.101 0.000 2.028 313 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 313 E C 1.908 178.475 176.600 -0.056 0.000 0.988 313 E CA 0.965 57.334 56.400 -0.052 0.000 0.799 313 E CB -0.307 29.353 29.700 -0.066 0.000 0.755 313 E HN 0.497 nan 8.360 nan 0.000 0.447 314 I N 0.934 121.409 120.570 -0.158 0.000 2.248 314 I HA -0.290 3.879 4.170 -0.000 0.000 0.248 314 I C 2.299 178.370 176.117 -0.076 0.000 1.107 314 I CA 1.679 62.880 61.300 -0.164 0.000 1.373 314 I CB -0.887 36.927 38.000 -0.311 0.000 1.055 314 I HN 0.280 nan 8.210 nan 0.000 0.418 315 H N 1.161 120.114 119.070 -0.195 0.000 2.290 315 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 315 H C 2.437 177.876 175.328 0.186 0.000 1.087 315 H CA 2.554 58.611 56.048 0.015 0.000 1.291 315 H CB 0.222 30.001 29.762 0.029 0.000 1.369 315 H HN 0.356 nan 8.280 nan 0.000 0.492 316 S N -0.287 115.612 115.700 0.332 0.000 2.446 316 S HA 0.076 4.545 4.470 -0.000 0.000 0.225 316 S C 2.345 177.089 174.600 0.239 0.000 1.016 316 S CA 0.329 58.719 58.200 0.317 0.000 0.943 316 S CB -0.225 63.057 63.200 0.137 0.000 0.786 316 S HN 0.550 nan 8.310 nan 0.000 0.508 317 A N 2.189 125.092 122.820 0.138 0.000 1.978 317 A HA 0.247 4.567 4.320 -0.000 0.000 0.220 317 A C 2.450 180.117 177.584 0.138 0.000 1.170 317 A CA 1.592 53.698 52.037 0.115 0.000 0.636 317 A CB -1.380 17.651 19.000 0.051 0.000 0.810 317 A HN 0.845 nan 8.150 nan 0.000 0.448 318 A N -1.610 121.245 122.820 0.057 0.000 2.125 318 A HA 0.039 4.358 4.320 -0.000 0.000 0.219 318 A C 1.540 179.081 177.584 -0.071 0.000 1.156 318 A CA 1.166 53.188 52.037 -0.025 0.000 0.671 318 A CB -0.668 18.194 19.000 -0.231 0.000 0.794 318 A HN 0.484 nan 8.150 nan 0.000 0.459 319 F N -1.089 118.956 119.950 0.157 0.000 2.765 319 F HA 0.141 4.668 4.527 -0.000 0.000 0.302 319 F C 0.599 176.461 175.800 0.102 0.000 1.111 319 F CA -0.487 57.586 58.000 0.122 0.000 1.359 319 F CB -0.076 38.960 39.000 0.061 0.000 1.097 319 F HN 0.025 nan 8.300 nan 0.000 0.577 320 C N 3.337 122.790 119.300 0.255 0.000 2.192 320 C HA 0.433 4.892 4.460 -0.000 0.000 0.337 320 C C 0.635 175.691 174.990 0.110 0.000 1.103 320 C CA -1.280 57.840 59.018 0.170 0.000 1.581 320 C CB -1.616 26.228 27.740 0.173 0.000 2.070 320 C HN 0.153 nan 8.230 nan 0.000 0.485 321 L N 5.461 126.633 121.223 -0.084 0.000 2.421 321 L HA 0.469 4.809 4.340 -0.000 0.000 0.263 321 L C -1.620 175.022 176.870 -0.379 0.000 1.122 321 L CA -1.373 53.228 54.840 -0.399 0.000 0.804 321 L CB 0.421 42.190 42.059 -0.483 0.000 1.150 321 L HN 0.349 nan 8.230 nan 0.000 0.457 322 P HA 0.147 nan 4.420 nan 0.000 0.274 322 P C 0.224 177.193 177.300 -0.552 0.000 1.237 322 P CA -0.370 62.428 63.100 -0.502 0.000 0.793 322 P CB 1.138 32.432 31.700 -0.677 0.000 0.977 323 S N 1.244 116.770 115.700 -0.290 0.000 2.368 323 S HA -0.225 4.244 4.470 -0.000 0.000 0.226 323 S C 1.656 176.118 174.600 -0.231 0.000 1.044 323 S CA 2.095 60.178 58.200 -0.195 0.000 1.062 323 S CB -1.228 61.938 63.200 -0.056 0.000 0.931 323 S HN 0.730 nan 8.310 nan 0.000 0.440 324 F N 2.125 121.966 119.950 -0.182 0.000 2.202 324 F HA -0.007 4.520 4.527 -0.000 0.000 0.301 324 F C 2.154 177.810 175.800 -0.239 0.000 1.082 324 F CA 0.634 58.518 58.000 -0.193 0.000 1.313 324 F CB -0.993 37.878 39.000 -0.214 0.000 1.024 324 F HN 0.166 nan 8.300 nan 0.000 0.495 325 A N 0.648 122.822 122.820 -1.077 0.000 1.903 325 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 325 A C 2.333 179.631 177.584 -0.477 0.000 1.185 325 A CA 1.077 52.642 52.037 -0.787 0.000 0.628 325 A CB -0.781 17.515 19.000 -1.172 0.000 0.830 325 A HN 0.417 nan 8.150 nan 0.000 0.446 326 K N -0.113 120.012 120.400 -0.458 0.000 2.113 326 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 326 K C 2.191 178.684 176.600 -0.178 0.000 1.047 326 K CA 1.620 57.742 56.287 -0.276 0.000 0.928 326 K CB -0.084 32.282 32.500 -0.223 0.000 0.716 326 K HN 0.233 nan 8.250 nan 0.000 0.446 327 K N 0.855 121.162 120.400 -0.155 0.000 1.987 327 K HA -0.151 4.169 4.320 -0.000 0.000 0.216 327 K C 2.010 178.561 176.600 -0.080 0.000 1.051 327 K CA 1.855 58.090 56.287 -0.087 0.000 0.942 327 K CB -0.647 31.822 32.500 -0.052 0.000 0.722 327 K HN 0.062 nan 8.250 nan 0.000 0.444 328 V N 1.721 121.580 119.914 -0.092 0.000 2.261 328 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 328 V C 2.585 178.625 176.094 -0.091 0.000 1.047 328 V CA 1.937 64.190 62.300 -0.078 0.000 1.015 328 V CB -0.369 31.409 31.823 -0.074 0.000 0.642 328 V HN 0.264 nan 8.190 nan 0.000 0.446 329 I N -1.247 119.237 120.570 -0.143 0.000 2.226 329 I HA -0.135 4.034 4.170 -0.000 0.000 0.245 329 I C 1.412 177.486 176.117 -0.073 0.000 1.100 329 I CA 0.583 61.804 61.300 -0.131 0.000 1.374 329 I CB -0.296 37.575 38.000 -0.215 0.000 1.057 329 I HN 0.348 nan 8.210 nan 0.000 0.413 330 E N 0.000 120.155 120.200 -0.075 0.000 2.725 330 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 330 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 330 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440