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 2px2_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTLGEQWKEK LNAMGKEEFF SYRKEAILEV DRTEARRXXX XXXXVGGHPV DATA SEQUENCE SRGTAKLRWL VERRFVQPIG KVVDLGCGRG GWSYYAATMK NVQEVRGYTK DATA SEQUENCE GGPGHEEPML MQSYGWNIVT MKSGVDVFYK PSEISDTLLC DIGESSPSAE DATA SEQUENCE IEEQRTLRIL EMVSDWLSRG PKEFCIKILC PYMPKVIEKL ESLQRRFGGG DATA SEQUENCE LVRVPLSRNS NHEMYWVSGA SGNIVHAVNM TSQVLIGRMD KKIWKGPKYE DATA SEQUENCE EDVNLGSGTR AV 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.323 176.300 0.039 0.000 0.893 6 R CA 0.000 56.122 56.100 0.036 0.000 0.921 6 R CB 0.000 30.323 30.300 0.038 0.000 0.687 7 T N -0.689 113.898 114.554 0.055 0.000 2.813 7 T HA 0.206 4.556 4.350 -0.000 0.000 0.297 7 T C 1.427 176.137 174.700 0.017 0.000 1.036 7 T CA -0.697 61.433 62.100 0.049 0.000 1.044 7 T CB 0.580 69.506 68.868 0.096 0.000 0.993 7 T HN 0.542 nan 8.240 nan 0.000 0.535 8 L N 1.616 122.842 121.223 0.006 0.000 2.079 8 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 8 L C 3.002 179.837 176.870 -0.058 0.000 1.081 8 L CA 1.670 56.509 54.840 -0.002 0.000 0.752 8 L CB -1.122 40.944 42.059 0.011 0.000 0.896 8 L HN 1.039 nan 8.230 nan 0.000 0.433 9 G N -0.465 108.198 108.800 -0.228 0.000 2.446 9 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 9 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 9 G C 1.423 175.929 174.900 -0.657 0.000 1.168 9 G CA 0.772 45.363 45.100 -0.849 0.000 0.771 9 G HN 0.424 nan 8.290 nan 0.000 0.551 10 E N -0.322 119.726 120.200 -0.252 0.000 2.106 10 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 10 E C 2.445 179.042 176.600 -0.006 0.000 0.984 10 E CA 0.825 57.225 56.400 -0.000 0.000 0.806 10 E CB -0.118 29.640 29.700 0.097 0.000 0.750 10 E HN 0.586 nan 8.360 nan 0.000 0.458 11 Q N 0.070 119.870 119.800 0.001 0.000 2.050 11 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 11 Q C 1.964 177.984 176.000 0.032 0.000 0.980 11 Q CA 1.685 57.498 55.803 0.016 0.000 0.840 11 Q CB -0.227 28.529 28.738 0.030 0.000 0.898 11 Q HN 0.422 nan 8.270 nan 0.000 0.424 12 W N 1.689 122.924 121.300 -0.108 0.000 2.335 12 W HA -0.266 4.394 4.660 -0.001 0.000 0.311 12 W C 2.111 178.603 176.519 -0.046 0.000 1.213 12 W CA 2.056 59.360 57.345 -0.069 0.000 1.274 12 W CB -0.206 29.229 29.460 -0.040 0.000 1.148 12 W HN 0.061 nan 8.180 nan 0.000 0.498 13 K N 0.740 120.988 120.400 -0.254 0.000 2.026 13 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 13 K C 1.946 178.336 176.600 -0.350 0.000 1.048 13 K CA 2.352 58.334 56.287 -0.508 0.000 0.929 13 K CB -0.545 31.927 32.500 -0.045 0.000 0.713 13 K HN 0.350 nan 8.250 nan 0.000 0.439 14 E N 0.056 120.146 120.200 -0.183 0.000 2.051 14 E HA -0.176 4.173 4.350 -0.000 0.000 0.192 14 E C 1.981 178.485 176.600 -0.162 0.000 0.991 14 E CA 1.352 57.675 56.400 -0.130 0.000 0.799 14 E CB -0.026 29.633 29.700 -0.068 0.000 0.748 14 E HN 0.262 nan 8.360 nan 0.000 0.449 15 K N 0.576 120.866 120.400 -0.183 0.000 2.009 15 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 15 K C 2.249 178.695 176.600 -0.256 0.000 1.049 15 K CA 1.008 57.182 56.287 -0.188 0.000 0.929 15 K CB -0.281 32.120 32.500 -0.164 0.000 0.714 15 K HN 0.015 nan 8.250 nan 0.000 0.440 16 L N 2.114 123.084 121.223 -0.422 0.000 2.013 16 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 16 L C 1.556 178.308 176.870 -0.197 0.000 1.073 16 L CA 1.827 56.443 54.840 -0.373 0.000 0.753 16 L CB -0.559 41.117 42.059 -0.638 0.000 0.890 16 L HN 0.182 nan 8.230 nan 0.000 0.432 17 N N -0.049 118.514 118.700 -0.228 0.000 2.289 17 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 17 N C 1.633 177.061 175.510 -0.136 0.000 1.016 17 N CA 1.326 54.272 53.050 -0.174 0.000 0.872 17 N CB -0.404 37.995 38.487 -0.147 0.000 0.973 17 N HN 0.545 nan 8.380 nan 0.000 0.433 18 A N 0.302 123.050 122.820 -0.120 0.000 2.208 18 A HA 0.132 4.451 4.320 -0.000 0.000 0.209 18 A C 1.035 178.582 177.584 -0.061 0.000 1.161 18 A CA 0.000 51.987 52.037 -0.084 0.000 0.782 18 A CB -0.174 18.781 19.000 -0.074 0.000 0.816 18 A HN 0.149 nan 8.150 nan 0.000 0.477 19 M N 0.584 120.152 119.600 -0.054 0.000 2.238 19 M HA 0.283 4.763 4.480 -0.000 0.000 0.347 19 M C 0.982 177.293 176.300 0.018 0.000 1.173 19 M CA -0.068 55.237 55.300 0.008 0.000 1.147 19 M CB 0.755 33.407 32.600 0.087 0.000 1.547 19 M HN 0.321 nan 8.290 nan 0.000 0.455 20 G N 1.886 110.713 108.800 0.045 0.000 2.594 20 G HA2 0.102 4.062 3.960 -0.000 0.000 0.243 20 G HA3 0.102 4.062 3.960 -0.000 0.000 0.243 20 G C 0.553 175.504 174.900 0.084 0.000 1.229 20 G CA -0.518 44.607 45.100 0.040 0.000 0.843 20 G HN 0.737 nan 8.290 nan 0.000 0.578 21 K N 0.087 120.514 120.400 0.046 0.000 2.034 21 K HA -0.140 4.179 4.320 -0.000 0.000 0.214 21 K C 2.448 179.142 176.600 0.157 0.000 1.051 21 K CA 2.146 58.476 56.287 0.072 0.000 0.931 21 K CB -0.107 32.397 32.500 0.006 0.000 0.715 21 K HN 0.718 nan 8.250 nan 0.000 0.446 22 E N -0.093 120.169 120.200 0.104 0.000 2.017 22 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 22 E C 2.153 178.826 176.600 0.121 0.000 0.997 22 E CA 1.208 57.674 56.400 0.109 0.000 0.804 22 E CB -0.170 29.575 29.700 0.075 0.000 0.757 22 E HN 0.420 nan 8.360 nan 0.000 0.448 23 E N 0.588 120.860 120.200 0.119 0.000 2.086 23 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 23 E C 1.943 178.577 176.600 0.058 0.000 1.012 23 E CA 1.287 57.749 56.400 0.104 0.000 0.812 23 E CB -0.235 29.565 29.700 0.167 0.000 0.743 23 E HN 0.203 nan 8.360 nan 0.000 0.453 24 F N 0.210 120.174 119.950 0.023 0.000 2.126 24 F HA -0.206 4.320 4.527 -0.000 0.000 0.299 24 F C 1.950 177.789 175.800 0.066 0.000 1.096 24 F CA 1.661 59.700 58.000 0.064 0.000 1.255 24 F CB -0.469 38.569 39.000 0.064 0.000 0.997 24 F HN 0.125 nan 8.300 nan 0.000 0.479 25 F N 0.527 120.457 119.950 -0.033 0.000 2.134 25 F HA -0.173 4.353 4.527 -0.000 0.000 0.299 25 F C 2.591 178.187 175.800 -0.340 0.000 1.097 25 F CA 1.844 59.752 58.000 -0.153 0.000 1.264 25 F CB -1.035 37.939 39.000 -0.042 0.000 1.001 25 F HN -0.060 nan 8.300 nan 0.000 0.479 26 S N -0.751 114.691 115.700 -0.429 0.000 2.343 26 S HA -0.248 4.221 4.470 -0.000 0.000 0.219 26 S C 1.820 175.792 174.600 -1.046 0.000 1.033 26 S CA 1.328 59.012 58.200 -0.859 0.000 1.014 26 S CB -0.965 61.429 63.200 -1.344 0.000 0.915 26 S HN 0.592 nan 8.310 nan 0.000 0.435 27 Y N 2.707 122.308 120.300 -1.165 0.000 2.139 27 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 27 Y C 2.386 178.016 175.900 -0.452 0.000 1.179 27 Y CA 2.051 59.732 58.100 -0.699 0.000 1.161 27 Y CB -0.502 37.772 38.460 -0.311 0.000 0.970 27 Y HN 0.075 nan 8.280 nan 0.000 0.511 28 R N 0.510 120.586 120.500 -0.707 0.000 2.134 28 R HA -0.243 4.096 4.340 -0.000 0.000 0.248 28 R C 0.980 176.931 176.300 -0.583 0.000 1.143 28 R CA 2.468 58.139 56.100 -0.715 0.000 0.957 28 R CB -0.139 29.739 30.300 -0.703 0.000 0.867 28 R HN 0.414 nan 8.270 nan 0.000 0.441 29 K N -0.366 119.719 120.400 -0.524 0.000 2.537 29 K HA 0.193 4.513 4.320 -0.000 0.000 0.206 29 K C -0.568 175.852 176.600 -0.299 0.000 1.041 29 K CA -0.247 55.807 56.287 -0.388 0.000 1.090 29 K CB 0.754 33.038 32.500 -0.361 0.000 0.833 29 K HN -0.065 nan 8.250 nan 0.000 0.493 30 E N 1.761 121.793 120.200 -0.280 0.000 2.265 30 E HA 0.366 4.716 4.350 -0.000 0.000 0.272 30 E C 0.456 177.001 176.600 -0.091 0.000 1.067 30 E CA 0.755 57.113 56.400 -0.069 0.000 0.900 30 E CB 0.127 29.941 29.700 0.190 0.000 1.017 30 E HN 0.409 nan 8.360 nan 0.000 0.431 31 A N 3.392 126.168 122.820 -0.073 0.000 2.945 31 A HA -0.270 4.050 4.320 -0.000 0.000 0.263 31 A C 0.679 178.184 177.584 -0.133 0.000 1.293 31 A CA 1.247 53.234 52.037 -0.083 0.000 0.944 31 A CB -2.800 16.173 19.000 -0.045 0.000 1.093 31 A HN 0.793 nan 8.150 nan 0.000 0.786 32 I N -2.653 117.807 120.570 -0.184 0.000 2.886 32 I HA 0.707 4.877 4.170 -0.000 0.000 0.299 32 I C 0.351 176.340 176.117 -0.213 0.000 1.044 32 I CA -1.036 60.141 61.300 -0.205 0.000 1.310 32 I CB 0.700 38.560 38.000 -0.234 0.000 1.441 32 I HN 0.257 nan 8.210 nan 0.000 0.578 33 L N 3.318 124.424 121.223 -0.194 0.000 2.292 33 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 33 L C -0.496 176.272 176.870 -0.170 0.000 1.065 33 L CA 0.285 55.025 54.840 -0.167 0.000 0.806 33 L CB 0.882 42.877 42.059 -0.106 0.000 1.175 33 L HN 0.812 nan 8.230 nan 0.000 0.431 34 E N 3.919 124.008 120.200 -0.184 0.000 2.256 34 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 34 E C -1.390 175.246 176.600 0.060 0.000 0.877 34 E CA -0.839 55.491 56.400 -0.117 0.000 0.757 34 E CB 1.709 31.255 29.700 -0.256 0.000 1.183 34 E HN 0.422 nan 8.360 nan 0.000 0.418 35 V N 1.128 121.096 119.914 0.090 0.000 2.834 35 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 35 V C 0.118 176.317 176.094 0.174 0.000 1.066 35 V CA -0.712 61.667 62.300 0.132 0.000 1.052 35 V CB 1.355 33.231 31.823 0.088 0.000 1.021 35 V HN 0.815 nan 8.190 nan 0.000 0.480 36 D N 2.073 122.557 120.400 0.140 0.000 2.453 36 D HA 0.280 4.920 4.640 -0.000 0.000 0.223 36 D C 1.059 177.398 176.300 0.065 0.000 1.183 36 D CA -0.304 53.741 54.000 0.075 0.000 0.933 36 D CB 0.476 41.281 40.800 0.009 0.000 1.038 36 D HN 0.417 nan 8.370 nan 0.000 0.513 37 R N 1.661 122.200 120.500 0.066 0.000 2.280 37 R HA 0.020 4.359 4.340 -0.000 0.000 0.195 37 R C 1.358 177.682 176.300 0.039 0.000 0.935 37 R CA 0.285 56.421 56.100 0.060 0.000 1.033 37 R CB -0.217 30.118 30.300 0.059 0.000 0.964 37 R HN 0.383 nan 8.270 nan 0.000 0.489 38 T N 0.963 115.532 114.554 0.025 0.000 2.996 38 T HA -0.150 4.199 4.350 -0.000 0.000 0.271 38 T C 1.533 176.234 174.700 0.002 0.000 1.126 38 T CA 1.301 63.405 62.100 0.008 0.000 1.103 38 T CB 0.048 68.912 68.868 -0.006 0.000 0.870 38 T HN 0.421 nan 8.240 nan 0.000 0.528 39 E N 0.304 120.516 120.200 0.021 0.000 2.251 39 E HA 0.195 4.545 4.350 -0.000 0.000 0.194 39 E C 2.331 178.934 176.600 0.005 0.000 0.964 39 E CA 0.385 56.801 56.400 0.027 0.000 0.868 39 E CB -0.081 29.665 29.700 0.076 0.000 0.828 39 E HN 0.433 nan 8.360 nan 0.000 0.481 40 A N 2.224 125.075 122.820 0.053 0.000 2.070 40 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 40 A C 2.130 179.661 177.584 -0.089 0.000 1.159 40 A CA 1.369 53.428 52.037 0.036 0.000 0.656 40 A CB -0.599 18.462 19.000 0.102 0.000 0.800 40 A HN 0.340 nan 8.150 nan 0.000 0.453 41 R N 0.554 121.016 120.500 -0.063 0.000 2.189 41 R HA -0.055 4.285 4.340 -0.000 0.000 0.218 41 R C 1.265 177.506 176.300 -0.098 0.000 1.074 41 R CA 0.591 56.654 56.100 -0.062 0.000 0.991 41 R CB -0.512 29.769 30.300 -0.030 0.000 0.883 41 R HN 0.668 nan 8.270 nan 0.000 0.457 51 G N 0.654 109.537 108.800 0.138 0.000 3.591 51 G HA2 0.501 4.461 3.960 -0.000 0.000 0.282 51 G HA3 0.501 4.461 3.960 -0.000 0.000 0.282 51 G C 1.060 175.843 174.900 -0.195 0.000 1.238 51 G CA 0.519 45.684 45.100 0.109 0.000 0.993 51 G HN 2.157 nan 8.290 nan 0.000 0.542 52 G N 0.353 109.100 108.800 -0.088 0.000 2.283 52 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 52 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 52 G C -0.007 174.774 174.900 -0.199 0.000 1.029 52 G CA 0.266 45.294 45.100 -0.119 0.000 0.840 52 G HN 0.745 nan 8.290 nan 0.000 0.505 53 H N 0.604 119.681 119.070 0.011 0.000 2.640 53 H HA 0.451 5.007 4.556 -0.000 0.000 0.297 53 H C -1.938 173.404 175.328 0.024 0.000 1.073 53 H CA -1.590 54.469 56.048 0.018 0.000 1.305 53 H CB 0.920 30.684 29.762 0.004 0.000 1.404 53 H HN 0.174 nan 8.280 nan 0.000 0.459 54 P HA -0.116 nan 4.420 nan 0.000 0.268 54 P C 1.218 178.590 177.300 0.121 0.000 1.208 54 P CA -0.156 63.026 63.100 0.137 0.000 0.777 54 P CB 0.890 32.678 31.700 0.146 0.000 0.875 55 V N -0.415 119.574 119.914 0.125 0.000 2.515 55 V HA -0.062 4.058 4.120 -0.000 0.000 0.250 55 V C 0.711 176.859 176.094 0.090 0.000 1.058 55 V CA 1.924 64.285 62.300 0.102 0.000 1.064 55 V CB -1.136 30.768 31.823 0.135 0.000 0.675 55 V HN 0.707 nan 8.190 nan 0.000 0.461 56 S N -1.571 114.192 115.700 0.106 0.000 2.688 56 S HA 0.530 5.000 4.470 -0.000 0.000 0.275 56 S C 0.173 174.830 174.600 0.094 0.000 1.175 56 S CA -0.584 57.668 58.200 0.086 0.000 0.818 56 S CB 1.884 65.128 63.200 0.075 0.000 1.157 56 S HN 0.151 nan 8.310 nan 0.000 0.482 57 R N -0.338 120.208 120.500 0.077 0.000 2.299 57 R HA 0.174 4.514 4.340 -0.000 0.000 0.197 57 R C 1.986 178.349 176.300 0.104 0.000 0.971 57 R CA 0.888 57.033 56.100 0.076 0.000 1.030 57 R CB -0.790 29.543 30.300 0.054 0.000 0.932 57 R HN 0.856 nan 8.270 nan 0.000 0.477 58 G N -0.655 108.226 108.800 0.135 0.000 2.422 58 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.218 58 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.218 58 G C 1.233 176.361 174.900 0.379 0.000 1.140 58 G CA 0.947 46.204 45.100 0.261 0.000 0.775 58 G HN 0.242 nan 8.290 nan 0.000 0.545 59 T N 1.839 116.540 114.554 0.245 0.000 2.665 59 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 59 T C 2.805 177.439 174.700 -0.111 0.000 1.035 59 T CA 1.686 63.849 62.100 0.105 0.000 1.151 59 T CB -0.427 68.516 68.868 0.125 0.000 0.862 59 T HN 0.379 nan 8.240 nan 0.000 0.438 60 A N 1.478 124.286 122.820 -0.019 0.000 1.978 60 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 60 A C 2.239 179.799 177.584 -0.040 0.000 1.170 60 A CA 1.568 53.584 52.037 -0.034 0.000 0.636 60 A CB -0.401 18.616 19.000 0.028 0.000 0.810 60 A HN 0.508 nan 8.150 nan 0.000 0.448 61 K N -1.117 119.268 120.400 -0.026 0.000 2.116 61 K HA 0.014 4.333 4.320 -0.000 0.000 0.203 61 K C 1.857 178.337 176.600 -0.199 0.000 1.052 61 K CA 1.005 57.260 56.287 -0.055 0.000 0.952 61 K CB -0.275 32.221 32.500 -0.007 0.000 0.729 61 K HN 0.364 nan 8.250 nan 0.000 0.446 62 L N 1.823 122.792 121.223 -0.424 0.000 2.056 62 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 62 L C 2.344 178.883 176.870 -0.552 0.000 1.078 62 L CA 1.594 55.997 54.840 -0.729 0.000 0.749 62 L CB -0.456 40.899 42.059 -1.173 0.000 0.901 62 L HN 0.059 nan 8.230 nan 0.000 0.433 63 R N -1.174 118.903 120.500 -0.704 0.000 2.091 63 R HA -0.275 4.065 4.340 -0.000 0.000 0.238 63 R C 2.254 178.480 176.300 -0.125 0.000 1.136 63 R CA 2.146 57.937 56.100 -0.516 0.000 0.959 63 R CB -1.125 28.908 30.300 -0.444 0.000 0.856 63 R HN 0.589 nan 8.270 nan 0.000 0.437 64 W N 1.279 122.455 121.300 -0.206 0.000 2.335 64 W HA -0.218 4.441 4.660 -0.001 0.000 0.311 64 W C 2.087 178.588 176.519 -0.031 0.000 1.213 64 W CA 1.779 59.068 57.345 -0.094 0.000 1.274 64 W CB -0.431 28.982 29.460 -0.079 0.000 1.148 64 W HN 0.057 nan 8.180 nan 0.000 0.498 65 L N -0.699 120.676 121.223 0.254 0.000 2.017 65 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 65 L C 2.240 179.145 176.870 0.059 0.000 1.073 65 L CA 1.350 56.336 54.840 0.242 0.000 0.745 65 L CB -1.340 40.758 42.059 0.066 0.000 0.894 65 L HN -0.136 nan 8.230 nan 0.000 0.432 66 V N -0.143 119.752 119.914 -0.032 0.000 2.358 66 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 66 V C 2.452 178.494 176.094 -0.088 0.000 1.047 66 V CA 1.917 64.200 62.300 -0.029 0.000 1.035 66 V CB -0.529 31.341 31.823 0.079 0.000 0.658 66 V HN 0.531 nan 8.190 nan 0.000 0.452 67 E N 0.466 120.595 120.200 -0.118 0.000 2.219 67 E HA -0.250 4.099 4.350 -0.000 0.000 0.198 67 E C 2.044 178.480 176.600 -0.273 0.000 0.998 67 E CA 1.359 57.652 56.400 -0.178 0.000 0.818 67 E CB -0.007 29.567 29.700 -0.211 0.000 0.741 67 E HN 0.532 nan 8.360 nan 0.000 0.477 68 R N -0.422 119.858 120.500 -0.367 0.000 2.427 68 R HA 0.249 4.589 4.340 -0.000 0.000 0.262 68 R C -0.057 175.888 176.300 -0.592 0.000 0.943 68 R CA 0.005 55.792 56.100 -0.521 0.000 1.081 68 R CB 0.311 30.191 30.300 -0.700 0.000 1.166 68 R HN 0.073 nan 8.270 nan 0.000 0.534 69 R N -0.809 119.477 120.500 -0.357 0.000 3.525 69 R HA -0.203 4.136 4.340 -0.000 0.000 0.276 69 R C -0.218 175.917 176.300 -0.276 0.000 1.116 69 R CA 0.379 56.315 56.100 -0.274 0.000 0.745 69 R CB -1.878 28.271 30.300 -0.251 0.000 1.185 69 R HN 0.172 nan 8.270 nan 0.000 0.454 70 F N -0.935 118.951 119.950 -0.106 0.000 2.710 70 F HA 0.198 4.725 4.527 -0.000 0.000 0.298 70 F C 1.149 176.876 175.800 -0.123 0.000 1.137 70 F CA 0.547 58.499 58.000 -0.080 0.000 1.444 70 F CB 0.773 39.760 39.000 -0.022 0.000 1.111 70 F HN 0.047 nan 8.300 nan 0.000 0.580 71 V N 0.044 119.975 119.914 0.028 0.000 3.036 71 V HA 0.357 4.477 4.120 -0.000 0.000 0.288 71 V C -1.655 174.396 176.094 -0.072 0.000 1.407 71 V CA -0.551 61.707 62.300 -0.070 0.000 0.983 71 V CB 2.192 33.954 31.823 -0.103 0.000 1.128 71 V HN 0.068 nan 8.190 nan 0.000 0.439 72 Q N 6.311 126.061 119.800 -0.084 0.000 2.932 72 Q HA 0.382 4.722 4.340 -0.000 0.000 0.248 72 Q C -2.719 173.245 176.000 -0.061 0.000 0.982 72 Q CA -1.754 54.007 55.803 -0.069 0.000 0.730 72 Q CB 1.814 30.508 28.738 -0.073 0.000 1.249 72 Q HN 0.522 nan 8.270 nan 0.000 0.476 73 P HA 0.139 nan 4.420 nan 0.000 0.267 73 P C -0.636 176.641 177.300 -0.040 0.000 1.200 73 P CA 0.242 63.316 63.100 -0.043 0.000 0.772 73 P CB 0.825 32.502 31.700 -0.038 0.000 0.855 74 I N 0.211 120.765 120.570 -0.026 0.000 2.908 74 I HA 0.509 4.679 4.170 -0.000 0.000 0.300 74 I C 0.641 176.752 176.117 -0.010 0.000 1.385 74 I CA -0.134 61.153 61.300 -0.022 0.000 1.004 74 I CB 1.677 39.665 38.000 -0.021 0.000 1.309 74 I HN 0.681 nan 8.210 nan 0.000 0.449 75 G N 5.162 113.956 108.800 -0.010 0.000 2.634 75 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.309 75 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.309 75 G C -0.092 174.808 174.900 -0.000 0.000 1.265 75 G CA 0.703 45.801 45.100 -0.003 0.000 0.998 75 G HN 0.893 nan 8.290 nan 0.000 0.551 76 K N 0.198 120.606 120.400 0.014 0.000 2.338 76 K HA 0.500 4.820 4.320 -0.000 0.000 0.290 76 K C -0.201 176.417 176.600 0.029 0.000 1.069 76 K CA -0.427 55.873 56.287 0.022 0.000 0.941 76 K CB 0.622 33.147 32.500 0.042 0.000 1.023 76 K HN 0.442 nan 8.250 nan 0.000 0.477 77 V N 5.449 125.368 119.914 0.010 0.000 2.427 77 V HA 0.304 4.424 4.120 -0.000 0.000 0.286 77 V C -0.443 175.650 176.094 -0.002 0.000 1.034 77 V CA -0.887 61.418 62.300 0.009 0.000 0.893 77 V CB 1.611 33.431 31.823 -0.006 0.000 0.982 77 V HN 0.524 nan 8.190 nan 0.000 0.452 78 V N 3.530 123.447 119.914 0.006 0.000 2.459 78 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 78 V C -0.651 175.393 176.094 -0.084 0.000 1.029 78 V CA -0.478 61.795 62.300 -0.046 0.000 0.874 78 V CB 1.969 33.794 31.823 0.003 0.000 0.985 78 V HN 0.929 nan 8.190 nan 0.000 0.438 79 D N 4.522 124.850 120.400 -0.120 0.000 2.446 79 D HA 0.409 5.049 4.640 -0.000 0.000 0.251 79 D C -0.599 175.624 176.300 -0.128 0.000 1.137 79 D CA -0.252 53.713 54.000 -0.059 0.000 0.890 79 D CB 0.835 41.635 40.800 -0.001 0.000 1.071 79 D HN 0.388 nan 8.370 nan 0.000 0.528 80 L N 2.726 123.845 121.223 -0.172 0.000 2.290 80 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 80 L C 1.423 178.191 176.870 -0.171 0.000 1.078 80 L CA -0.576 54.139 54.840 -0.209 0.000 0.815 80 L CB 1.343 43.173 42.059 -0.382 0.000 1.162 80 L HN 0.687 nan 8.230 nan 0.000 0.435 81 G N 1.956 110.676 108.800 -0.134 0.000 2.326 81 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.286 81 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.286 81 G C 0.801 175.611 174.900 -0.150 0.000 1.096 81 G CA 0.156 45.179 45.100 -0.128 0.000 1.003 81 G HN 1.021 nan 8.290 nan 0.000 0.503 82 C N -0.642 118.594 119.300 -0.107 0.000 2.437 82 C HA 0.465 4.925 4.460 -0.000 0.000 0.283 82 C C 2.742 177.683 174.990 -0.082 0.000 1.424 82 C CA 0.776 59.731 59.018 -0.105 0.000 1.782 82 C CB -1.279 26.407 27.740 -0.089 0.000 1.833 82 C HN 2.450 nan 8.230 nan 0.000 0.532 83 G N 1.544 110.312 108.800 -0.054 0.000 2.652 83 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.318 83 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.318 83 G C 1.076 175.985 174.900 0.015 0.000 1.295 83 G CA 0.933 46.023 45.100 -0.016 0.000 0.999 83 G HN 0.600 nan 8.290 nan 0.000 0.548 84 R N 1.599 122.118 120.500 0.031 0.000 2.152 84 R HA 0.183 4.523 4.340 -0.000 0.000 0.232 84 R C 2.017 178.393 176.300 0.127 0.000 1.117 84 R CA 1.438 57.582 56.100 0.073 0.000 0.981 84 R CB -0.303 30.041 30.300 0.073 0.000 0.870 84 R HN 1.986 nan 8.270 nan 0.000 0.451 85 G N -1.023 107.841 108.800 0.107 0.000 2.155 85 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.135 85 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.135 85 G C 0.690 175.742 174.900 0.253 0.000 1.023 85 G CA -0.091 45.087 45.100 0.129 0.000 0.688 85 G HN 0.421 nan 8.290 nan 0.000 0.499 86 G N 0.080 109.020 108.800 0.233 0.000 2.446 86 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 86 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 86 G C 1.464 176.633 174.900 0.448 0.000 1.168 86 G CA 1.741 47.033 45.100 0.320 0.000 0.771 86 G HN 0.411 nan 8.290 nan 0.000 0.551 87 W N 1.135 122.492 121.300 0.096 0.000 2.388 87 W HA 0.141 4.800 4.660 -0.001 0.000 0.294 87 W C 3.026 179.601 176.519 0.094 0.000 1.212 87 W CA 0.755 58.157 57.345 0.095 0.000 1.271 87 W CB -0.965 28.517 29.460 0.037 0.000 1.126 87 W HN 0.163 nan 8.180 nan 0.000 0.535 88 S N -0.753 115.087 115.700 0.232 0.000 2.356 88 S HA -0.209 4.260 4.470 -0.000 0.000 0.223 88 S C 1.657 176.234 174.600 -0.038 0.000 1.032 88 S CA 1.442 59.645 58.200 0.005 0.000 1.005 88 S CB -0.684 62.409 63.200 -0.178 0.000 0.867 88 S HN 0.196 nan 8.310 nan 0.000 0.449 89 Y N -0.185 120.216 120.300 0.168 0.000 2.293 89 Y HA -0.072 4.479 4.550 0.000 0.000 0.291 89 Y C 2.167 178.165 175.900 0.164 0.000 1.137 89 Y CA 0.688 58.880 58.100 0.154 0.000 1.202 89 Y CB -0.685 37.868 38.460 0.156 0.000 0.990 89 Y HN 0.345 nan 8.280 nan 0.000 0.537 90 Y N 0.183 120.610 120.300 0.212 0.000 2.145 90 Y HA -0.212 4.338 4.550 -0.001 0.000 0.286 90 Y C 2.463 178.407 175.900 0.072 0.000 1.145 90 Y CA 1.323 59.497 58.100 0.124 0.000 1.148 90 Y CB -0.712 37.787 38.460 0.065 0.000 0.981 90 Y HN 0.025 nan 8.280 nan 0.000 0.507 91 A N 0.449 123.296 122.820 0.046 0.000 1.978 91 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 91 A C 2.354 179.888 177.584 -0.083 0.000 1.170 91 A CA 1.783 53.788 52.037 -0.053 0.000 0.636 91 A CB -1.450 17.562 19.000 0.020 0.000 0.810 91 A HN 0.602 nan 8.150 nan 0.000 0.448 92 A N -0.377 122.429 122.820 -0.024 0.000 2.067 92 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 92 A C 2.193 179.801 177.584 0.040 0.000 1.158 92 A CA 2.064 54.100 52.037 -0.002 0.000 0.661 92 A CB -1.040 17.990 19.000 0.049 0.000 0.801 92 A HN 0.796 nan 8.150 nan 0.000 0.452 93 T N -3.265 111.295 114.554 0.009 0.000 3.129 93 T HA 0.291 4.641 4.350 -0.000 0.000 0.251 93 T C 0.669 175.321 174.700 -0.080 0.000 1.117 93 T CA -0.168 61.972 62.100 0.065 0.000 1.034 93 T CB -0.325 68.526 68.868 -0.029 0.000 0.968 93 T HN 0.152 nan 8.240 nan 0.000 0.526 94 M N 2.552 122.069 119.600 -0.139 0.000 2.235 94 M HA 0.314 4.794 4.480 -0.000 0.000 0.351 94 M C 1.605 177.874 176.300 -0.052 0.000 1.178 94 M CA -0.318 54.901 55.300 -0.134 0.000 1.143 94 M CB 1.541 34.052 32.600 -0.148 0.000 1.530 94 M HN 0.309 nan 8.290 nan 0.000 0.461 95 K N 2.151 122.519 120.400 -0.053 0.000 2.097 95 K HA -0.137 4.182 4.320 -0.000 0.000 0.206 95 K C 0.621 177.210 176.600 -0.020 0.000 1.049 95 K CA 1.666 57.937 56.287 -0.026 0.000 0.933 95 K CB 0.038 32.514 32.500 -0.040 0.000 0.717 95 K HN 0.533 nan 8.250 nan 0.000 0.442 96 N N 0.957 119.638 118.700 -0.032 0.000 2.322 96 N HA 0.065 4.805 4.740 -0.000 0.000 0.194 96 N C -0.646 174.848 175.510 -0.026 0.000 1.126 96 N CA 0.081 53.114 53.050 -0.027 0.000 0.845 96 N CB 0.661 39.130 38.487 -0.030 0.000 0.976 96 N HN -0.005 nan 8.380 nan 0.000 0.475 97 V N 1.397 121.294 119.914 -0.029 0.000 2.498 97 V HA 0.128 4.247 4.120 -0.000 0.000 0.279 97 V C 1.075 177.150 176.094 -0.031 0.000 1.048 97 V CA -0.081 62.200 62.300 -0.030 0.000 0.967 97 V CB 1.878 33.678 31.823 -0.039 0.000 0.988 97 V HN 0.119 nan 8.190 nan 0.000 0.473 98 Q N 2.477 122.258 119.800 -0.031 0.000 2.391 98 Q HA 0.303 4.643 4.340 -0.000 0.000 0.243 98 Q C 0.392 176.364 176.000 -0.046 0.000 0.874 98 Q CA 0.205 55.986 55.803 -0.036 0.000 0.950 98 Q CB 1.439 30.162 28.738 -0.025 0.000 1.103 98 Q HN 0.832 nan 8.270 nan 0.000 0.544 99 E N 0.100 120.276 120.200 -0.040 0.000 2.381 99 E HA 0.359 4.709 4.350 -0.000 0.000 0.286 99 E C -1.851 174.720 176.600 -0.047 0.000 0.960 99 E CA -0.457 55.916 56.400 -0.045 0.000 0.793 99 E CB 2.263 31.946 29.700 -0.028 0.000 1.225 99 E HN -0.126 nan 8.360 nan 0.000 0.420 100 V N 3.323 123.195 119.914 -0.069 0.000 2.483 100 V HA 0.545 4.665 4.120 -0.000 0.000 0.297 100 V C -0.591 175.427 176.094 -0.127 0.000 1.027 100 V CA -0.794 61.454 62.300 -0.087 0.000 0.855 100 V CB 1.494 33.256 31.823 -0.102 0.000 0.995 100 V HN 0.601 nan 8.190 nan 0.000 0.424 101 R N 3.399 123.809 120.500 -0.150 0.000 2.360 101 R HA 0.725 5.064 4.340 -0.000 0.000 0.318 101 R C -0.086 175.951 176.300 -0.439 0.000 0.950 101 R CA -0.117 55.819 56.100 -0.273 0.000 0.837 101 R CB 1.386 31.560 30.300 -0.210 0.000 1.165 101 R HN 0.866 nan 8.270 nan 0.000 0.458 102 G N 3.040 111.547 108.800 -0.489 0.000 2.388 102 G HA2 0.526 4.486 3.960 -0.000 0.000 0.330 102 G HA3 0.526 4.486 3.960 -0.000 0.000 0.330 102 G C -1.564 172.964 174.900 -0.620 0.000 1.142 102 G CA -0.262 44.568 45.100 -0.450 0.000 0.908 102 G HN 0.439 nan 8.290 nan 0.000 0.473 103 Y N -0.133 120.124 120.300 -0.071 0.000 2.406 103 Y HA 0.700 5.250 4.550 0.001 0.000 0.340 103 Y C 0.425 176.281 175.900 -0.073 0.000 0.975 103 Y CA -0.910 57.156 58.100 -0.057 0.000 1.056 103 Y CB 2.845 41.267 38.460 -0.064 0.000 1.210 103 Y HN 0.606 nan 8.280 nan 0.000 0.448 104 T N 1.722 116.344 114.554 0.113 0.000 2.894 104 T HA 0.273 4.623 4.350 -0.000 0.000 0.309 104 T C 0.543 175.271 174.700 0.047 0.000 1.208 104 T CA -0.799 61.329 62.100 0.046 0.000 1.016 104 T CB 1.191 70.072 68.868 0.021 0.000 1.192 104 T HN 0.777 nan 8.240 nan 0.000 0.491 105 K N 1.716 122.127 120.400 0.018 0.000 2.103 105 K HA 0.386 4.706 4.320 -0.000 0.000 0.204 105 K C 1.273 177.870 176.600 -0.005 0.000 1.052 105 K CA 0.796 57.077 56.287 -0.011 0.000 0.945 105 K CB -0.744 31.706 32.500 -0.084 0.000 0.722 105 K HN 0.987 nan 8.250 nan 0.000 0.443 106 G N 0.841 109.660 108.800 0.032 0.000 2.692 106 G HA2 0.075 4.035 3.960 -0.000 0.000 0.248 106 G HA3 0.075 4.035 3.960 -0.000 0.000 0.248 106 G C 0.378 175.311 174.900 0.054 0.000 1.340 106 G CA 0.048 45.186 45.100 0.064 0.000 0.896 106 G HN 1.161 nan 8.290 nan 0.000 0.570 107 G N -2.000 106.841 108.800 0.068 0.000 2.685 107 G HA2 0.316 4.275 3.960 -0.000 0.000 0.387 107 G HA3 0.316 4.275 3.960 -0.000 0.000 0.387 107 G C -2.413 172.547 174.900 0.099 0.000 1.324 107 G CA 0.282 45.415 45.100 0.055 0.000 0.878 107 G HN 1.390 nan 8.290 nan 0.000 0.527 108 P HA 0.367 nan 4.420 nan 0.000 0.265 108 P C 1.128 178.534 177.300 0.176 0.000 1.193 108 P CA 2.102 65.260 63.100 0.097 0.000 0.765 108 P CB 0.597 32.337 31.700 0.067 0.000 0.823 109 G N 0.746 109.617 108.800 0.118 0.000 2.184 109 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.264 109 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.264 109 G C 0.164 175.022 174.900 -0.071 0.000 0.975 109 G CA -0.088 45.049 45.100 0.062 0.000 0.642 109 G HN 0.716 nan 8.290 nan 0.000 0.536 110 H N -0.073 119.009 119.070 0.020 0.000 2.797 110 H HA 0.471 5.028 4.556 0.000 0.000 0.372 110 H C -0.621 174.717 175.328 0.017 0.000 1.168 110 H CA -0.830 55.229 56.048 0.019 0.000 1.163 110 H CB 1.597 31.373 29.762 0.022 0.000 1.778 110 H HN 0.225 nan 8.280 nan 0.000 0.551 111 E N 1.831 122.095 120.200 0.106 0.000 2.290 111 E HA 0.070 4.420 4.350 -0.000 0.000 0.277 111 E C -0.267 176.376 176.600 0.071 0.000 1.035 111 E CA -0.233 56.204 56.400 0.062 0.000 0.873 111 E CB 0.752 30.472 29.700 0.032 0.000 1.029 111 E HN 0.269 nan 8.360 nan 0.000 0.419 112 E N 3.693 123.928 120.200 0.058 0.000 2.266 112 E HA 0.252 4.602 4.350 -0.000 0.000 0.277 112 E C -2.233 174.400 176.600 0.055 0.000 1.018 112 E CA -2.548 53.885 56.400 0.055 0.000 0.840 112 E CB 0.475 30.205 29.700 0.049 0.000 1.082 112 E HN 0.245 nan 8.360 nan 0.000 0.395 113 P HA -0.004 nan 4.420 nan 0.000 0.262 113 P C -0.392 176.964 177.300 0.093 0.000 1.182 113 P CA 0.729 63.872 63.100 0.071 0.000 0.761 113 P CB 0.331 32.063 31.700 0.054 0.000 0.795 114 M N 3.534 123.213 119.600 0.131 0.000 2.129 114 M HA 0.251 4.731 4.480 -0.000 0.000 0.348 114 M C -0.021 176.376 176.300 0.162 0.000 1.116 114 M CA -0.581 54.783 55.300 0.107 0.000 1.022 114 M CB 0.691 33.337 32.600 0.077 0.000 1.599 114 M HN 0.149 nan 8.290 nan 0.000 0.449 115 L N 5.127 126.405 121.223 0.091 0.000 2.360 115 L HA 0.308 4.647 4.340 -0.000 0.000 0.276 115 L C -0.179 176.633 176.870 -0.096 0.000 1.121 115 L CA 0.033 54.923 54.840 0.084 0.000 0.845 115 L CB 0.338 42.412 42.059 0.025 0.000 1.143 115 L HN 0.615 nan 8.230 nan 0.000 0.452 116 M N 2.940 122.382 119.600 -0.264 0.000 2.690 116 M HA 0.325 4.805 4.480 -0.000 0.000 0.302 116 M C -0.404 175.573 176.300 -0.539 0.000 1.234 116 M CA -0.424 54.568 55.300 -0.514 0.000 0.853 116 M CB 1.876 33.954 32.600 -0.870 0.000 1.748 116 M HN 0.462 nan 8.290 nan 0.000 0.469 117 Q N 0.621 120.104 119.800 -0.528 0.000 2.182 117 Q HA 0.238 4.578 4.340 -0.000 0.000 0.305 117 Q C -0.003 175.944 176.000 -0.089 0.000 0.880 117 Q CA -0.349 55.044 55.803 -0.682 0.000 1.131 117 Q CB 0.672 28.881 28.738 -0.882 0.000 1.237 117 Q HN 0.827 nan 8.270 nan 0.000 0.447 118 S N -0.592 115.078 115.700 -0.049 0.000 2.606 118 S HA 0.078 4.548 4.470 -0.000 0.000 0.257 118 S C -0.112 174.671 174.600 0.305 0.000 1.327 118 S CA -0.672 57.590 58.200 0.103 0.000 0.984 118 S CB 0.473 63.689 63.200 0.026 0.000 0.941 118 S HN 0.381 nan 8.310 nan 0.000 0.576 119 Y N 1.077 121.470 120.300 0.155 0.000 2.620 119 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 119 Y C 1.391 177.371 175.900 0.134 0.000 1.186 119 Y CA 0.969 59.149 58.100 0.132 0.000 1.467 119 Y CB -0.349 38.142 38.460 0.052 0.000 1.262 119 Y HN 1.260 nan 8.280 nan 0.000 0.550 120 G N 6.111 114.519 108.800 -0.655 0.000 2.143 120 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 120 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 120 G C 0.844 175.670 174.900 -0.122 0.000 0.991 120 G CA 0.397 45.199 45.100 -0.497 0.000 0.689 120 G HN 1.063 nan 8.290 nan 0.000 0.522 121 W N 1.631 122.925 121.300 -0.011 0.000 2.374 121 W HA -0.179 4.480 4.660 -0.001 0.000 0.288 121 W C 1.552 178.104 176.519 0.055 0.000 1.218 121 W CA 1.264 58.702 57.345 0.155 0.000 1.245 121 W CB -1.129 28.422 29.460 0.151 0.000 1.126 121 W HN 0.469 nan 8.180 nan 0.000 0.545 122 N N 3.313 121.593 118.700 -0.700 0.000 2.348 122 N HA -0.237 4.503 4.740 -0.000 0.000 0.185 122 N C 1.538 176.884 175.510 -0.273 0.000 1.019 122 N CA 2.142 54.791 53.050 -0.669 0.000 0.880 122 N CB -1.365 36.615 38.487 -0.846 0.000 0.965 122 N HN 0.632 nan 8.380 nan 0.000 0.437 123 I N -2.886 117.567 120.570 -0.196 0.000 3.956 123 I HA 0.285 4.455 4.170 -0.000 0.000 0.333 123 I C -0.480 175.586 176.117 -0.085 0.000 1.302 123 I CA -0.378 60.845 61.300 -0.129 0.000 1.122 123 I CB 0.349 38.268 38.000 -0.135 0.000 1.013 123 I HN -0.260 nan 8.210 nan 0.000 0.405 124 V N 1.910 121.792 119.914 -0.052 0.000 2.383 124 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 124 V C 0.028 176.082 176.094 -0.067 0.000 1.036 124 V CA -0.059 62.177 62.300 -0.107 0.000 0.889 124 V CB 1.128 32.811 31.823 -0.234 0.000 0.985 124 V HN 0.306 nan 8.190 nan 0.000 0.459 125 T N 6.940 121.433 114.554 -0.103 0.000 2.809 125 T HA 0.627 4.976 4.350 -0.000 0.000 0.284 125 T C -0.349 174.267 174.700 -0.139 0.000 0.992 125 T CA -0.333 61.721 62.100 -0.076 0.000 0.957 125 T CB 1.088 69.922 68.868 -0.057 0.000 0.942 125 T HN 0.487 nan 8.240 nan 0.000 0.439 126 M N 3.247 122.788 119.600 -0.098 0.000 2.243 126 M HA 0.434 4.914 4.480 -0.000 0.000 0.324 126 M C -0.312 175.964 176.300 -0.042 0.000 1.031 126 M CA -0.672 54.557 55.300 -0.117 0.000 0.949 126 M CB 2.005 34.552 32.600 -0.089 0.000 1.615 126 M HN 0.198 nan 8.290 nan 0.000 0.430 127 K N 1.880 122.264 120.400 -0.028 0.000 2.307 127 K HA 0.468 4.788 4.320 -0.000 0.000 0.263 127 K C -0.570 176.099 176.600 0.116 0.000 0.973 127 K CA -0.359 55.982 56.287 0.090 0.000 0.846 127 K CB 2.206 34.835 32.500 0.215 0.000 1.100 127 K HN 0.604 nan 8.250 nan 0.000 0.438 128 S N 0.550 116.299 115.700 0.083 0.000 2.669 128 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 128 S C 0.878 175.521 174.600 0.072 0.000 1.225 128 S CA 0.724 58.967 58.200 0.073 0.000 0.991 128 S CB 0.723 63.956 63.200 0.055 0.000 0.987 128 S HN 0.898 nan 8.310 nan 0.000 0.552 129 G N 0.243 109.075 108.800 0.053 0.000 2.176 129 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 129 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 129 G C -0.273 174.655 174.900 0.046 0.000 1.024 129 G CA 0.216 45.340 45.100 0.040 0.000 0.755 129 G HN 0.970 nan 8.290 nan 0.000 0.507 130 V N 0.744 120.693 119.914 0.058 0.000 2.350 130 V HA 0.443 4.562 4.120 -0.000 0.000 0.285 130 V C -0.282 175.837 176.094 0.041 0.000 1.014 130 V CA -1.013 61.318 62.300 0.052 0.000 0.831 130 V CB 1.847 33.714 31.823 0.073 0.000 1.000 130 V HN 0.336 nan 8.190 nan 0.000 0.433 131 D N 3.999 124.446 120.400 0.078 0.000 2.380 131 D HA 0.150 4.790 4.640 -0.000 0.000 0.230 131 D C 1.141 177.477 176.300 0.060 0.000 1.154 131 D CA -0.259 53.810 54.000 0.115 0.000 0.859 131 D CB 1.979 42.962 40.800 0.304 0.000 1.045 131 D HN 0.412 nan 8.370 nan 0.000 0.495 132 V N 2.377 122.215 119.914 -0.127 0.000 2.913 132 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 132 V C 1.804 177.776 176.094 -0.204 0.000 1.098 132 V CA 0.899 63.090 62.300 -0.181 0.000 1.121 132 V CB -1.162 30.493 31.823 -0.279 0.000 0.714 132 V HN 0.317 nan 8.190 nan 0.000 0.487 133 F N 0.122 119.999 119.950 -0.122 0.000 2.408 133 F HA 0.070 4.596 4.527 -0.001 0.000 0.300 133 F C 1.807 177.269 175.800 -0.563 0.000 1.090 133 F CA 1.122 58.902 58.000 -0.367 0.000 1.427 133 F CB -0.715 37.952 39.000 -0.556 0.000 1.070 133 F HN 0.250 nan 8.300 nan 0.000 0.549 134 Y N -0.946 119.450 120.300 0.161 0.000 2.481 134 Y HA 0.227 4.776 4.550 -0.001 0.000 0.247 134 Y C 0.758 176.681 175.900 0.037 0.000 1.151 134 Y CA -0.898 57.255 58.100 0.089 0.000 1.238 134 Y CB -0.046 38.455 38.460 0.068 0.000 1.179 134 Y HN -0.281 nan 8.280 nan 0.000 0.524 135 K N 2.730 123.200 120.400 0.117 0.000 2.276 135 K HA 0.311 4.631 4.320 -0.000 0.000 0.285 135 K C -2.883 173.726 176.600 0.015 0.000 1.062 135 K CA -2.079 54.237 56.287 0.048 0.000 0.918 135 K CB 0.510 33.013 32.500 0.005 0.000 1.055 135 K HN -0.132 nan 8.250 nan 0.000 0.477 136 P HA 0.022 nan 4.420 nan 0.000 0.268 136 P C -0.884 176.146 177.300 -0.449 0.000 1.204 136 P CA -0.333 62.657 63.100 -0.183 0.000 0.768 136 P CB 0.930 32.549 31.700 -0.134 0.000 0.842 137 S N 2.033 117.284 115.700 -0.748 0.000 2.573 137 S HA 0.208 4.678 4.470 -0.000 0.000 0.277 137 S C 0.045 174.062 174.600 -0.973 0.000 1.346 137 S CA -0.367 56.882 58.200 -1.586 0.000 1.034 137 S CB 0.325 62.724 63.200 -1.335 0.000 0.879 137 S HN 0.595 nan 8.310 nan 0.000 0.528 138 E N 0.989 120.571 120.200 -1.030 0.000 2.416 138 E HA 0.559 4.909 4.350 -0.000 0.000 0.273 138 E C -0.975 175.570 176.600 -0.091 0.000 0.935 138 E CA -1.178 55.030 56.400 -0.321 0.000 0.784 138 E CB 0.929 30.583 29.700 -0.076 0.000 1.301 138 E HN 0.601 nan 8.360 nan 0.000 0.454 139 I N 1.869 122.440 120.570 0.001 0.000 2.692 139 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 139 I C 0.280 176.478 176.117 0.135 0.000 1.159 139 I CA 0.526 61.863 61.300 0.061 0.000 1.423 139 I CB 0.704 38.728 38.000 0.039 0.000 1.380 139 I HN 0.655 nan 8.210 nan 0.000 0.580 140 S N 2.873 118.661 115.700 0.146 0.000 2.625 140 S HA 0.395 4.864 4.470 -0.000 0.000 0.271 140 S C -0.292 174.369 174.600 0.102 0.000 1.161 140 S CA -0.862 57.424 58.200 0.142 0.000 0.820 140 S CB 2.050 65.369 63.200 0.198 0.000 1.137 140 S HN 0.584 nan 8.310 nan 0.000 0.470 141 D N 0.685 121.131 120.400 0.077 0.000 2.338 141 D HA 0.192 4.832 4.640 -0.000 0.000 0.208 141 D C -0.246 176.088 176.300 0.057 0.000 0.997 141 D CA 0.938 54.973 54.000 0.059 0.000 0.880 141 D CB 0.563 41.385 40.800 0.037 0.000 0.980 141 D HN 0.618 nan 8.370 nan 0.000 0.509 142 T N 1.264 115.852 114.554 0.058 0.000 3.011 142 T HA 0.360 4.710 4.350 -0.000 0.000 0.303 142 T C -1.073 173.663 174.700 0.061 0.000 0.997 142 T CA -0.555 61.575 62.100 0.049 0.000 1.007 142 T CB 2.267 71.145 68.868 0.017 0.000 1.017 142 T HN -0.149 nan 8.240 nan 0.000 0.443 143 L N 4.953 126.223 121.223 0.079 0.000 2.305 143 L HA 0.682 5.022 4.340 -0.000 0.000 0.284 143 L C -1.409 175.501 176.870 0.066 0.000 1.013 143 L CA -0.579 54.287 54.840 0.044 0.000 0.819 143 L CB 0.619 42.689 42.059 0.018 0.000 1.227 143 L HN 0.596 nan 8.230 nan 0.000 0.417 144 L N 5.130 126.391 121.223 0.063 0.000 2.346 144 L HA 0.642 4.981 4.340 -0.000 0.000 0.276 144 L C -0.830 176.128 176.870 0.146 0.000 1.006 144 L CA -0.607 54.355 54.840 0.204 0.000 0.817 144 L CB 1.898 44.151 42.059 0.324 0.000 1.272 144 L HN 0.667 nan 8.230 nan 0.000 0.421 145 C N 1.846 121.287 119.300 0.235 0.000 2.551 145 C HA 0.453 4.912 4.460 -0.000 0.000 0.332 145 C C -0.318 174.711 174.990 0.065 0.000 1.139 145 C CA -0.387 58.661 59.018 0.050 0.000 1.328 145 C CB 1.338 29.059 27.740 -0.031 0.000 1.903 145 C HN 0.914 nan 8.230 nan 0.000 0.459 146 D N 4.135 124.424 120.400 -0.184 0.000 2.804 146 D HA 0.392 5.032 4.640 -0.000 0.000 0.308 146 D C -0.068 176.116 176.300 -0.193 0.000 1.371 146 D CA 0.026 53.837 54.000 -0.316 0.000 0.823 146 D CB -0.031 40.171 40.800 -0.997 0.000 1.126 146 D HN 0.630 nan 8.370 nan 0.000 0.467 147 I N 0.118 120.623 120.570 -0.108 0.000 2.440 147 I HA 0.632 4.802 4.170 -0.000 0.000 0.294 147 I C 0.713 176.822 176.117 -0.013 0.000 0.995 147 I CA -0.329 60.931 61.300 -0.065 0.000 1.306 147 I CB 1.960 39.911 38.000 -0.081 0.000 1.407 147 I HN 0.144 nan 8.210 nan 0.000 0.501 148 G N 4.171 112.979 108.800 0.014 0.000 1.853 148 G HA2 0.161 4.121 3.960 -0.000 0.000 0.225 148 G HA3 0.161 4.121 3.960 -0.000 0.000 0.225 148 G C -1.392 173.533 174.900 0.042 0.000 1.960 148 G CA -0.775 44.344 45.100 0.031 0.000 0.909 148 G HN 0.514 nan 8.290 nan 0.000 0.599 149 E N 1.602 121.840 120.200 0.064 0.000 2.194 149 E HA 0.567 4.917 4.350 -0.000 0.000 0.284 149 E C 1.044 177.678 176.600 0.055 0.000 1.035 149 E CA -0.154 56.283 56.400 0.063 0.000 0.836 149 E CB 0.802 30.552 29.700 0.084 0.000 1.070 149 E HN 0.678 nan 8.360 nan 0.000 0.401 150 S N 2.948 118.683 115.700 0.058 0.000 2.585 150 S HA 0.467 4.937 4.470 -0.000 0.000 0.273 150 S C 0.028 174.662 174.600 0.056 0.000 1.339 150 S CA -0.658 57.585 58.200 0.072 0.000 1.028 150 S CB 1.302 64.559 63.200 0.096 0.000 0.906 150 S HN 0.374 nan 8.310 nan 0.000 0.528 151 S N 1.100 116.836 115.700 0.060 0.000 2.533 151 S HA 0.524 4.993 4.470 -0.000 0.000 0.271 151 S C -2.375 172.247 174.600 0.037 0.000 1.143 151 S CA -1.393 56.829 58.200 0.036 0.000 0.891 151 S CB 1.723 64.939 63.200 0.027 0.000 1.105 151 S HN 0.560 nan 8.310 nan 0.000 0.468 152 P HA -0.024 nan 4.420 nan 0.000 0.222 152 P C 0.510 177.815 177.300 0.009 0.000 1.147 152 P CA 0.540 63.633 63.100 -0.011 0.000 0.790 152 P CB -0.060 31.614 31.700 -0.043 0.000 0.780 153 S N -0.525 115.185 115.700 0.017 0.000 2.405 153 S HA 0.426 4.896 4.470 -0.000 0.000 0.291 153 S C 1.553 176.182 174.600 0.047 0.000 1.137 153 S CA -0.109 58.106 58.200 0.025 0.000 1.061 153 S CB 0.055 63.261 63.200 0.010 0.000 1.001 153 S HN 0.121 nan 8.310 nan 0.000 0.507 154 A N 5.218 128.088 122.820 0.084 0.000 1.927 154 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 154 A C 1.880 179.474 177.584 0.018 0.000 1.185 154 A CA 2.193 54.293 52.037 0.106 0.000 0.639 154 A CB -0.780 18.347 19.000 0.212 0.000 0.820 154 A HN 0.821 nan 8.150 nan 0.000 0.451 155 E N 0.003 120.215 120.200 0.019 0.000 2.051 155 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 155 E C 1.828 178.418 176.600 -0.017 0.000 0.991 155 E CA 1.347 57.744 56.400 -0.005 0.000 0.799 155 E CB -0.397 29.304 29.700 0.001 0.000 0.748 155 E HN 0.711 nan 8.360 nan 0.000 0.449 156 I N 0.966 121.532 120.570 -0.007 0.000 2.179 156 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 156 I C 2.130 178.236 176.117 -0.018 0.000 1.088 156 I CA 1.353 62.646 61.300 -0.011 0.000 1.357 156 I CB -0.273 37.726 38.000 -0.001 0.000 1.051 156 I HN 0.154 nan 8.210 nan 0.000 0.409 157 E N 0.339 120.529 120.200 -0.015 0.000 2.106 157 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 157 E C 2.004 178.561 176.600 -0.072 0.000 0.984 157 E CA 1.009 57.392 56.400 -0.029 0.000 0.806 157 E CB -0.111 29.580 29.700 -0.016 0.000 0.750 157 E HN 0.490 nan 8.360 nan 0.000 0.458 158 E N 0.966 121.109 120.200 -0.094 0.000 2.033 158 E HA -0.266 4.083 4.350 -0.000 0.000 0.199 158 E C 2.140 178.695 176.600 -0.075 0.000 1.011 158 E CA 1.275 57.609 56.400 -0.109 0.000 0.815 158 E CB 0.151 29.794 29.700 -0.096 0.000 0.755 158 E HN 0.121 nan 8.360 nan 0.000 0.451 159 Q N 0.229 119.994 119.800 -0.058 0.000 2.124 159 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 159 Q C 2.278 178.242 176.000 -0.061 0.000 0.977 159 Q CA 1.383 57.153 55.803 -0.056 0.000 0.850 159 Q CB -0.319 28.388 28.738 -0.051 0.000 0.901 159 Q HN 0.344 nan 8.270 nan 0.000 0.429 160 R N -0.146 120.325 120.500 -0.048 0.000 2.073 160 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 160 R C 2.455 178.752 176.300 -0.004 0.000 1.134 160 R CA 1.686 57.767 56.100 -0.033 0.000 0.952 160 R CB -0.546 29.753 30.300 -0.001 0.000 0.850 160 R HN 0.213 nan 8.270 nan 0.000 0.433 161 T N 1.833 116.377 114.554 -0.018 0.000 2.699 161 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 161 T C 1.883 176.580 174.700 -0.006 0.000 1.036 161 T CA 1.209 63.300 62.100 -0.015 0.000 1.147 161 T CB -0.201 68.627 68.868 -0.066 0.000 0.862 161 T HN 0.130 nan 8.240 nan 0.000 0.446 162 L N 0.237 121.442 121.223 -0.030 0.000 2.093 162 L HA -0.041 4.298 4.340 -0.000 0.000 0.208 162 L C 2.921 179.789 176.870 -0.003 0.000 1.085 162 L CA 1.159 55.984 54.840 -0.025 0.000 0.755 162 L CB -0.425 41.609 42.059 -0.042 0.000 0.904 162 L HN 0.156 nan 8.230 nan 0.000 0.435 163 R N 0.615 121.100 120.500 -0.025 0.000 2.081 163 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 163 R C 2.271 178.662 176.300 0.153 0.000 1.131 163 R CA 1.468 57.536 56.100 -0.054 0.000 0.960 163 R CB -0.198 29.944 30.300 -0.263 0.000 0.856 163 R HN 0.310 nan 8.270 nan 0.000 0.436 164 I N 0.791 121.499 120.570 0.229 0.000 2.252 164 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 164 I C 2.181 178.400 176.117 0.170 0.000 1.102 164 I CA 1.020 62.495 61.300 0.292 0.000 1.385 164 I CB -0.159 37.959 38.000 0.195 0.000 1.064 164 I HN 0.197 nan 8.210 nan 0.000 0.414 165 L N 0.177 121.467 121.223 0.113 0.000 2.083 165 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 165 L C 2.536 179.471 176.870 0.109 0.000 1.083 165 L CA 1.204 56.102 54.840 0.097 0.000 0.752 165 L CB -0.468 41.611 42.059 0.033 0.000 0.899 165 L HN 0.203 nan 8.230 nan 0.000 0.433 166 E N -0.136 120.124 120.200 0.100 0.000 2.072 166 E HA -0.238 4.111 4.350 -0.000 0.000 0.191 166 E C 2.108 178.791 176.600 0.138 0.000 0.985 166 E CA 1.161 57.621 56.400 0.099 0.000 0.801 166 E CB -0.147 29.591 29.700 0.063 0.000 0.750 166 E HN 0.212 nan 8.360 nan 0.000 0.452 167 M N -0.047 119.668 119.600 0.192 0.000 2.132 167 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 167 M C 1.889 178.333 176.300 0.240 0.000 1.065 167 M CA 1.250 56.688 55.300 0.229 0.000 1.122 167 M CB -0.297 32.467 32.600 0.272 0.000 1.365 167 M HN 0.082 nan 8.290 nan 0.000 0.411 168 V N -0.098 119.909 119.914 0.156 0.000 2.343 168 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 168 V C 2.571 178.718 176.094 0.088 0.000 1.051 168 V CA 1.958 64.319 62.300 0.102 0.000 1.036 168 V CB -0.822 31.033 31.823 0.053 0.000 0.654 168 V HN 0.592 nan 8.190 nan 0.000 0.451 169 S N -0.135 115.621 115.700 0.094 0.000 2.387 169 S HA -0.262 4.207 4.470 -0.000 0.000 0.230 169 S C 1.640 176.287 174.600 0.078 0.000 1.035 169 S CA 2.081 60.327 58.200 0.076 0.000 1.014 169 S CB -0.417 62.883 63.200 0.167 0.000 0.836 169 S HN 0.705 nan 8.310 nan 0.000 0.466 170 D N -0.316 120.152 120.400 0.112 0.000 2.149 170 D HA -0.027 4.613 4.640 -0.000 0.000 0.201 170 D C 1.458 177.744 176.300 -0.022 0.000 0.972 170 D CA 0.829 54.852 54.000 0.037 0.000 0.835 170 D CB -0.442 40.353 40.800 -0.010 0.000 0.966 170 D HN 0.586 nan 8.370 nan 0.000 0.476 171 W N 1.059 122.321 121.300 -0.063 0.000 2.418 171 W HA 0.103 4.764 4.660 0.003 0.000 0.292 171 W C 2.172 178.616 176.519 -0.126 0.000 1.213 171 W CA 0.245 57.547 57.345 -0.072 0.000 1.283 171 W CB -0.605 28.814 29.460 -0.068 0.000 1.119 171 W HN -0.067 nan 8.180 nan 0.000 0.542 172 L N 0.491 121.687 121.223 -0.046 0.000 2.275 172 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 172 L C 2.503 179.274 176.870 -0.165 0.000 1.119 172 L CA 1.532 56.143 54.840 -0.381 0.000 0.790 172 L CB -1.000 40.366 42.059 -1.155 0.000 0.919 172 L HN 0.051 nan 8.230 nan 0.000 0.443 173 S N -0.534 115.188 115.700 0.036 0.000 2.555 173 S HA -0.050 4.419 4.470 -0.000 0.000 0.230 173 S C 1.687 176.356 174.600 0.114 0.000 0.978 173 S CA 0.137 58.459 58.200 0.203 0.000 0.934 173 S CB -0.098 63.212 63.200 0.184 0.000 0.766 173 S HN 0.328 nan 8.310 nan 0.000 0.533 174 R N 0.865 121.401 120.500 0.060 0.000 2.356 174 R HA 0.297 4.637 4.340 -0.000 0.000 0.234 174 R C 1.500 177.845 176.300 0.076 0.000 0.929 174 R CA 0.497 56.624 56.100 0.044 0.000 1.084 174 R CB -0.828 29.470 30.300 -0.003 0.000 1.105 174 R HN 0.636 nan 8.270 nan 0.000 0.515 175 G N 1.194 110.058 108.800 0.106 0.000 2.159 175 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.227 175 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.227 175 G C -2.155 172.813 174.900 0.114 0.000 0.986 175 G CA -0.647 44.522 45.100 0.115 0.000 0.651 175 G HN 0.241 nan 8.290 nan 0.000 0.523 176 P HA 0.324 nan 4.420 nan 0.000 0.271 176 P C 0.625 178.023 177.300 0.163 0.000 1.233 176 P CA 0.017 63.189 63.100 0.119 0.000 0.764 176 P CB 0.948 32.719 31.700 0.119 0.000 0.825 177 K N 0.985 121.458 120.400 0.120 0.000 2.400 177 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 177 K C 0.443 177.046 176.600 0.004 0.000 1.033 177 K CA 0.595 56.947 56.287 0.109 0.000 1.021 177 K CB 0.440 32.981 32.500 0.068 0.000 0.808 177 K HN 0.478 nan 8.250 nan 0.000 0.505 178 E N 1.071 121.269 120.200 -0.003 0.000 2.151 178 E HA 0.356 4.705 4.350 -0.000 0.000 0.275 178 E C -0.446 176.129 176.600 -0.042 0.000 0.936 178 E CA -0.653 55.673 56.400 -0.124 0.000 0.777 178 E CB 1.025 30.683 29.700 -0.072 0.000 1.108 178 E HN -0.030 nan 8.360 nan 0.000 0.401 179 F N -0.642 119.224 119.950 -0.140 0.000 2.668 179 F HA 0.601 5.128 4.527 0.000 0.000 0.309 179 F C -1.065 174.639 175.800 -0.159 0.000 1.117 179 F CA -1.400 56.494 58.000 -0.177 0.000 0.951 179 F CB 1.165 39.984 39.000 -0.302 0.000 1.323 179 F HN 0.325 nan 8.300 nan 0.000 0.451 180 C N 3.680 123.093 119.300 0.188 0.000 2.571 180 C HA 0.823 5.282 4.460 -0.000 0.000 0.343 180 C C -1.494 173.712 174.990 0.360 0.000 1.082 180 C CA -0.421 58.710 59.018 0.188 0.000 1.339 180 C CB -0.583 27.135 27.740 -0.037 0.000 1.893 180 C HN 0.665 nan 8.230 nan 0.000 0.445 181 I N 5.210 126.029 120.570 0.415 0.000 2.418 181 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 181 I C 0.112 176.470 176.117 0.402 0.000 1.008 181 I CA -0.194 61.336 61.300 0.384 0.000 1.104 181 I CB 1.427 39.605 38.000 0.297 0.000 1.264 181 I HN 0.489 nan 8.210 nan 0.000 0.438 182 K N 6.395 126.975 120.400 0.300 0.000 2.416 182 K HA 0.298 4.618 4.320 -0.000 0.000 0.283 182 K C -0.742 175.818 176.600 -0.066 0.000 1.037 182 K CA -0.209 56.026 56.287 -0.088 0.000 0.995 182 K CB 0.525 32.982 32.500 -0.070 0.000 0.938 182 K HN 0.470 nan 8.250 nan 0.000 0.475 183 I N 7.340 127.820 120.570 -0.150 0.000 2.330 183 I HA -0.010 4.160 4.170 -0.000 0.000 0.286 183 I C 1.030 177.082 176.117 -0.107 0.000 1.025 183 I CA -0.325 60.929 61.300 -0.077 0.000 1.197 183 I CB 0.864 38.841 38.000 -0.039 0.000 1.358 183 I HN 0.723 nan 8.210 nan 0.000 0.467 184 L N 6.722 127.901 121.223 -0.073 0.000 2.056 184 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 184 L C 1.023 177.869 176.870 -0.040 0.000 1.078 184 L CA 1.874 56.689 54.840 -0.042 0.000 0.749 184 L CB 0.133 42.184 42.059 -0.014 0.000 0.901 184 L HN 0.713 nan 8.230 nan 0.000 0.433 185 C N 1.362 120.585 119.300 -0.128 0.000 3.164 185 C HA 0.506 4.966 4.460 -0.000 0.000 0.250 185 C C -1.649 173.099 174.990 -0.404 0.000 1.151 185 C CA -1.258 57.570 59.018 -0.317 0.000 1.449 185 C CB 0.097 27.616 27.740 -0.367 0.000 1.825 185 C HN 0.366 nan 8.230 nan 0.000 0.478 186 P HA -0.016 nan 4.420 nan 0.000 0.241 186 P C 0.547 177.731 177.300 -0.193 0.000 1.191 186 P CA 0.933 63.926 63.100 -0.178 0.000 0.771 186 P CB -0.312 31.363 31.700 -0.040 0.000 0.929 187 Y N -3.360 116.805 120.300 -0.224 0.000 2.482 187 Y HA 0.381 4.931 4.550 0.000 0.000 0.270 187 Y C 0.947 176.780 175.900 -0.112 0.000 1.152 187 Y CA -0.799 57.174 58.100 -0.212 0.000 1.292 187 Y CB -0.795 37.438 38.460 -0.378 0.000 1.070 187 Y HN -0.261 nan 8.280 nan 0.000 0.528 188 M N 2.133 121.568 119.600 -0.275 0.000 2.235 188 M HA 0.221 4.701 4.480 -0.000 0.000 0.351 188 M C -1.618 174.641 176.300 -0.069 0.000 1.178 188 M CA -2.570 52.657 55.300 -0.122 0.000 1.143 188 M CB 0.907 33.391 32.600 -0.192 0.000 1.530 188 M HN -0.073 nan 8.290 nan 0.000 0.461 189 P HA -0.173 nan 4.420 nan 0.000 0.216 189 P C 0.835 178.113 177.300 -0.037 0.000 1.154 189 P CA 1.804 64.893 63.100 -0.018 0.000 0.865 189 P CB 0.148 31.846 31.700 -0.003 0.000 0.789 190 K N -0.943 119.430 120.400 -0.046 0.000 2.155 190 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 190 K C 1.918 178.478 176.600 -0.067 0.000 1.052 190 K CA 0.965 57.223 56.287 -0.049 0.000 0.948 190 K CB -0.612 31.861 32.500 -0.046 0.000 0.728 190 K HN 0.037 nan 8.250 nan 0.000 0.448 191 V N 1.807 121.667 119.914 -0.091 0.000 2.323 191 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 191 V C 2.197 178.225 176.094 -0.109 0.000 1.041 191 V CA 1.243 63.476 62.300 -0.111 0.000 1.025 191 V CB -0.327 31.405 31.823 -0.152 0.000 0.656 191 V HN 0.264 nan 8.190 nan 0.000 0.451 192 I N 0.249 120.764 120.570 -0.092 0.000 2.208 192 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 192 I C 2.534 178.608 176.117 -0.072 0.000 1.097 192 I CA 1.927 63.182 61.300 -0.074 0.000 1.363 192 I CB -0.864 37.112 38.000 -0.040 0.000 1.051 192 I HN 0.520 nan 8.210 nan 0.000 0.413 193 E N 0.800 120.964 120.200 -0.059 0.000 2.047 193 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 193 E C 2.148 178.709 176.600 -0.065 0.000 0.987 193 E CA 1.191 57.561 56.400 -0.050 0.000 0.799 193 E CB 0.108 29.787 29.700 -0.036 0.000 0.752 193 E HN 0.073 nan 8.360 nan 0.000 0.449 194 K N 0.815 121.169 120.400 -0.077 0.000 2.057 194 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 194 K C 2.027 178.536 176.600 -0.151 0.000 1.049 194 K CA 1.085 57.320 56.287 -0.087 0.000 0.931 194 K CB -0.473 31.982 32.500 -0.076 0.000 0.714 194 K HN 0.159 nan 8.250 nan 0.000 0.440 195 L N 0.477 121.578 121.223 -0.203 0.000 2.079 195 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 195 L C 2.229 178.939 176.870 -0.266 0.000 1.081 195 L CA 1.629 56.264 54.840 -0.342 0.000 0.752 195 L CB -0.344 41.528 42.059 -0.312 0.000 0.896 195 L HN 0.292 nan 8.230 nan 0.000 0.433 196 E N -0.447 119.667 120.200 -0.142 0.000 2.106 196 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 196 E C 2.315 178.885 176.600 -0.051 0.000 0.984 196 E CA 1.502 57.856 56.400 -0.076 0.000 0.806 196 E CB -0.022 29.652 29.700 -0.043 0.000 0.750 196 E HN 0.569 nan 8.360 nan 0.000 0.458 197 S N 1.050 116.717 115.700 -0.055 0.000 2.357 197 S HA -0.087 4.383 4.470 -0.000 0.000 0.221 197 S C 2.122 176.720 174.600 -0.002 0.000 1.031 197 S CA 0.554 58.739 58.200 -0.025 0.000 0.982 197 S CB -0.527 62.662 63.200 -0.019 0.000 0.853 197 S HN 0.138 nan 8.310 nan 0.000 0.458 198 L N 1.325 122.532 121.223 -0.026 0.000 2.083 198 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 198 L C 3.166 180.183 176.870 0.244 0.000 1.083 198 L CA 1.737 56.636 54.840 0.098 0.000 0.752 198 L CB -0.617 41.339 42.059 -0.172 0.000 0.899 198 L HN 0.482 nan 8.230 nan 0.000 0.433 199 Q N 0.471 120.304 119.800 0.055 0.000 2.046 199 Q HA -0.259 4.080 4.340 -0.000 0.000 0.200 199 Q C 2.391 178.523 176.000 0.219 0.000 0.975 199 Q CA 1.569 57.516 55.803 0.239 0.000 0.836 199 Q CB -0.034 28.760 28.738 0.094 0.000 0.896 199 Q HN 0.331 nan 8.270 nan 0.000 0.428 200 R N 0.051 120.610 120.500 0.098 0.000 2.103 200 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 200 R C 2.176 178.485 176.300 0.015 0.000 1.142 200 R CA 1.929 58.060 56.100 0.052 0.000 0.960 200 R CB -0.048 30.260 30.300 0.013 0.000 0.858 200 R HN 0.220 nan 8.270 nan 0.000 0.439 201 R N -1.453 119.018 120.500 -0.048 0.000 2.093 201 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 201 R C 1.313 177.353 176.300 -0.433 0.000 1.101 201 R CA 1.326 57.227 56.100 -0.332 0.000 0.979 201 R CB 0.112 30.063 30.300 -0.583 0.000 0.877 201 R HN 0.249 nan 8.270 nan 0.000 0.441 202 F N -0.996 119.119 119.950 0.274 0.000 2.767 202 F HA 0.368 4.894 4.527 -0.001 0.000 0.323 202 F C 1.195 177.253 175.800 0.430 0.000 1.091 202 F CA 0.322 58.514 58.000 0.320 0.000 1.192 202 F CB 0.898 40.050 39.000 0.254 0.000 1.056 202 F HN 0.163 nan 8.300 nan 0.000 0.571 203 G N 0.507 109.642 108.800 0.560 0.000 2.542 203 G HA2 0.298 4.258 3.960 -0.000 0.000 0.235 203 G HA3 0.298 4.258 3.960 -0.000 0.000 0.235 203 G C 0.368 175.663 174.900 0.658 0.000 1.286 203 G CA -0.354 45.024 45.100 0.463 0.000 0.904 203 G HN 1.282 nan 8.290 nan 0.000 0.577 204 G N -2.080 106.970 108.800 0.417 0.000 2.741 204 G HA2 0.554 4.513 3.960 -0.000 0.000 0.222 204 G HA3 0.554 4.513 3.960 -0.000 0.000 0.222 204 G C 0.961 176.155 174.900 0.490 0.000 1.364 204 G CA 0.732 46.064 45.100 0.387 0.000 0.866 204 G HN 2.941 nan 8.290 nan 0.000 0.555 205 G N -2.177 106.918 108.800 0.491 0.000 2.649 205 G HA2 0.695 4.655 3.960 -0.000 0.000 0.290 205 G HA3 0.695 4.655 3.960 -0.000 0.000 0.290 205 G C -1.730 173.397 174.900 0.378 0.000 1.426 205 G CA -0.541 44.790 45.100 0.384 0.000 0.794 205 G HN 1.144 nan 8.290 nan 0.000 0.483 206 L N 0.376 121.730 121.223 0.218 0.000 2.289 206 L HA 0.676 5.016 4.340 -0.000 0.000 0.285 206 L C -0.101 176.802 176.870 0.055 0.000 1.049 206 L CA -0.455 54.479 54.840 0.156 0.000 0.804 206 L CB 1.657 43.770 42.059 0.091 0.000 1.195 206 L HN 0.285 nan 8.230 nan 0.000 0.428 207 V N 3.564 123.488 119.914 0.016 0.000 2.588 207 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 207 V C -0.313 175.760 176.094 -0.034 0.000 1.042 207 V CA -0.979 61.261 62.300 -0.100 0.000 0.877 207 V CB 1.983 33.573 31.823 -0.388 0.000 0.996 207 V HN 0.623 nan 8.190 nan 0.000 0.425 208 R N 3.518 123.968 120.500 -0.083 0.000 2.202 208 R HA 0.544 4.884 4.340 -0.000 0.000 0.334 208 R C -1.075 175.055 176.300 -0.283 0.000 1.036 208 R CA -0.142 55.879 56.100 -0.132 0.000 0.878 208 R CB 1.007 31.207 30.300 -0.166 0.000 1.067 208 R HN 0.515 nan 8.270 nan 0.000 0.457 209 V N 8.595 128.329 119.914 -0.299 0.000 2.488 209 V HA 0.246 4.366 4.120 -0.000 0.000 0.277 209 V C -1.334 174.395 176.094 -0.608 0.000 1.046 209 V CA -1.300 60.595 62.300 -0.675 0.000 0.986 209 V CB 1.623 33.235 31.823 -0.353 0.000 0.989 209 V HN 0.880 nan 8.190 nan 0.000 0.475 210 P HA 0.034 nan 4.420 nan 0.000 0.245 210 P C 1.202 178.290 177.300 -0.352 0.000 1.212 210 P CA 0.483 63.296 63.100 -0.478 0.000 0.774 210 P CB 0.407 31.866 31.700 -0.402 0.000 0.999 211 L N -0.821 120.182 121.223 -0.367 0.000 2.313 211 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 211 L C 1.134 177.910 176.870 -0.158 0.000 1.119 211 L CA 0.469 55.180 54.840 -0.215 0.000 0.809 211 L CB -0.769 41.195 42.059 -0.158 0.000 0.933 211 L HN -0.171 nan 8.230 nan 0.000 0.449 212 S N 0.640 116.248 115.700 -0.155 0.000 2.546 212 S HA 0.096 4.566 4.470 -0.000 0.000 0.290 212 S C 0.466 174.981 174.600 -0.143 0.000 1.290 212 S CA -0.183 57.958 58.200 -0.100 0.000 1.069 212 S CB 0.282 63.432 63.200 -0.083 0.000 0.846 212 S HN 0.194 nan 8.310 nan 0.000 0.495 213 R N 2.102 122.531 120.500 -0.119 0.000 2.641 213 R HA 0.134 4.474 4.340 -0.000 0.000 0.269 213 R C 1.119 177.314 176.300 -0.175 0.000 1.074 213 R CA -0.463 55.532 56.100 -0.176 0.000 1.133 213 R CB 0.219 30.422 30.300 -0.162 0.000 1.029 213 R HN 0.552 nan 8.270 nan 0.000 0.488 214 N N 0.339 118.855 118.700 -0.307 0.000 2.520 214 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 214 N C 0.986 176.581 175.510 0.142 0.000 1.068 214 N CA 1.129 54.001 53.050 -0.296 0.000 0.911 214 N CB -0.063 37.889 38.487 -0.891 0.000 0.961 214 N HN 0.533 nan 8.380 nan 0.000 0.446 215 S N 0.067 115.819 115.700 0.086 0.000 2.603 215 S HA -0.054 4.416 4.470 -0.000 0.000 0.229 215 S C 0.469 175.412 174.600 0.572 0.000 0.972 215 S CA -0.162 58.247 58.200 0.349 0.000 0.935 215 S CB -0.603 62.644 63.200 0.077 0.000 0.769 215 S HN 0.553 nan 8.310 nan 0.000 0.536 216 N N -0.900 118.090 118.700 0.484 0.000 2.416 216 N HA 0.269 5.009 4.740 -0.000 0.000 0.276 216 N C -0.620 174.958 175.510 0.112 0.000 1.261 216 N CA -0.954 52.365 53.050 0.447 0.000 0.790 216 N CB 0.527 39.157 38.487 0.238 0.000 1.554 216 N HN 0.010 nan 8.380 nan 0.000 0.481 217 H N -0.413 118.646 119.070 -0.018 0.000 2.486 217 H HA 0.158 4.714 4.556 -0.000 0.000 0.284 217 H C -0.615 174.644 175.328 -0.116 0.000 1.103 217 H CA -0.292 55.591 56.048 -0.275 0.000 1.089 217 H CB 0.328 29.936 29.762 -0.258 0.000 1.603 217 H HN 0.794 nan 8.280 nan 0.000 0.557 218 E N 1.028 121.234 120.200 0.009 0.000 2.384 218 E HA 0.249 4.599 4.350 -0.000 0.000 0.266 218 E C -0.539 175.978 176.600 -0.137 0.000 1.012 218 E CA -0.036 56.318 56.400 -0.076 0.000 0.901 218 E CB 1.273 30.891 29.700 -0.136 0.000 0.967 218 E HN 0.193 nan 8.360 nan 0.000 0.435 219 M N 2.075 121.568 119.600 -0.178 0.000 2.658 219 M HA 0.359 4.839 4.480 -0.000 0.000 0.295 219 M C -1.483 174.665 176.300 -0.253 0.000 1.248 219 M CA -0.979 54.245 55.300 -0.126 0.000 0.843 219 M CB 2.160 34.757 32.600 -0.005 0.000 1.749 219 M HN 0.501 nan 8.290 nan 0.000 0.464 220 Y N 0.124 120.478 120.300 0.090 0.000 2.328 220 Y HA 0.267 4.817 4.550 -0.001 0.000 0.337 220 Y C -0.799 175.250 175.900 0.247 0.000 0.966 220 Y CA -0.337 57.863 58.100 0.167 0.000 1.136 220 Y CB 1.019 39.555 38.460 0.126 0.000 1.170 220 Y HN 0.579 nan 8.280 nan 0.000 0.470 221 W N 6.988 128.421 121.300 0.221 0.000 2.485 221 W HA 0.479 5.138 4.660 -0.001 0.000 0.315 221 W C -1.020 175.711 176.519 0.353 0.000 1.304 221 W CA -1.187 56.308 57.345 0.250 0.000 1.345 221 W CB 0.053 29.647 29.460 0.223 0.000 1.368 221 W HN 0.250 nan 8.180 nan 0.000 0.497 222 V N 4.172 124.246 119.914 0.266 0.000 2.604 222 V HA 0.454 4.573 4.120 -0.000 0.000 0.305 222 V C 0.882 176.814 176.094 -0.271 0.000 1.043 222 V CA -0.272 62.010 62.300 -0.029 0.000 0.888 222 V CB 1.239 33.079 31.823 0.029 0.000 0.995 222 V HN 0.570 nan 8.190 nan 0.000 0.429 223 S N 2.426 117.628 115.700 -0.829 0.000 2.474 223 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 223 S C 1.558 175.972 174.600 -0.309 0.000 0.997 223 S CA 1.002 58.616 58.200 -0.976 0.000 0.949 223 S CB -0.298 62.062 63.200 -1.401 0.000 0.766 223 S HN 1.423 nan 8.310 nan 0.000 0.517 224 G N 0.465 109.187 108.800 -0.130 0.000 3.042 224 G HA2 0.574 4.534 3.960 -0.000 0.000 0.212 224 G HA3 0.574 4.534 3.960 -0.000 0.000 0.212 224 G C 0.350 175.371 174.900 0.201 0.000 1.166 224 G CA 0.187 45.299 45.100 0.021 0.000 0.767 224 G HN 0.746 nan 8.290 nan 0.000 0.546 225 A N 0.108 123.088 122.820 0.267 0.000 2.242 225 A HA 0.871 5.191 4.320 -0.000 0.000 0.304 225 A C 0.452 178.171 177.584 0.225 0.000 1.100 225 A CA 0.322 52.558 52.037 0.331 0.000 0.860 225 A CB 1.132 20.263 19.000 0.219 0.000 1.168 225 A HN 0.964 nan 8.150 nan 0.000 0.503 226 S N -1.949 113.879 115.700 0.213 0.000 2.790 226 S HA 0.879 5.349 4.470 -0.000 0.000 0.292 226 S C -0.046 174.651 174.600 0.161 0.000 1.197 226 S CA 0.136 58.444 58.200 0.180 0.000 0.851 226 S CB 0.664 63.949 63.200 0.142 0.000 1.217 226 S HN 2.793 nan 8.310 nan 0.000 0.526 227 G N 0.747 109.627 108.800 0.134 0.000 2.612 227 G HA2 0.008 3.968 3.960 -0.000 0.000 0.686 227 G HA3 0.008 3.968 3.960 -0.000 0.000 0.686 227 G C -0.794 174.172 174.900 0.111 0.000 1.274 227 G CA -0.457 44.712 45.100 0.115 0.000 0.849 227 G HN 1.128 nan 8.290 nan 0.000 0.595 228 N N -0.128 118.632 118.700 0.099 0.000 2.417 228 N HA 0.243 4.982 4.740 -0.000 0.000 0.272 228 N C 1.963 177.542 175.510 0.115 0.000 1.304 228 N CA 0.391 53.499 53.050 0.097 0.000 0.906 228 N CB 0.120 38.660 38.487 0.089 0.000 1.135 228 N HN 0.489 nan 8.380 nan 0.000 0.483 229 I N 2.955 123.571 120.570 0.076 0.000 2.163 229 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 229 I C 1.893 178.046 176.117 0.059 0.000 1.085 229 I CA 0.897 62.228 61.300 0.052 0.000 1.347 229 I CB -0.129 37.870 38.000 -0.002 0.000 1.044 229 I HN 0.460 nan 8.210 nan 0.000 0.408 230 V N 0.322 120.274 119.914 0.064 0.000 2.343 230 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 230 V C 2.487 178.636 176.094 0.091 0.000 1.051 230 V CA 2.360 64.699 62.300 0.065 0.000 1.036 230 V CB -0.824 31.037 31.823 0.062 0.000 0.654 230 V HN 0.488 nan 8.190 nan 0.000 0.451 231 H N 0.591 119.679 119.070 0.030 0.000 2.293 231 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 231 H C 2.170 177.519 175.328 0.036 0.000 1.082 231 H CA 2.095 58.162 56.048 0.032 0.000 1.308 231 H CB -0.375 29.407 29.762 0.033 0.000 1.375 231 H HN 0.340 nan 8.280 nan 0.000 0.495 232 A N 0.011 122.855 122.820 0.040 0.000 1.908 232 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 232 A C 2.730 180.294 177.584 -0.033 0.000 1.181 232 A CA 1.999 54.026 52.037 -0.016 0.000 0.627 232 A CB -1.084 17.949 19.000 0.056 0.000 0.818 232 A HN 0.345 nan 8.150 nan 0.000 0.445 233 V N 0.906 120.830 119.914 0.016 0.000 2.295 233 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 233 V C 2.319 178.445 176.094 0.054 0.000 1.049 233 V CA 2.144 64.485 62.300 0.068 0.000 1.024 233 V CB -0.957 30.909 31.823 0.072 0.000 0.648 233 V HN 0.561 nan 8.190 nan 0.000 0.447 234 N N -0.239 118.456 118.700 -0.008 0.000 2.166 234 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 234 N C 1.797 177.252 175.510 -0.091 0.000 1.019 234 N CA 1.467 54.498 53.050 -0.033 0.000 0.856 234 N CB -0.292 38.177 38.487 -0.031 0.000 0.993 234 N HN 0.424 nan 8.380 nan 0.000 0.426 235 M N 0.126 119.615 119.600 -0.185 0.000 2.117 235 M HA -0.109 4.370 4.480 -0.000 0.000 0.262 235 M C 1.849 178.068 176.300 -0.136 0.000 1.065 235 M CA 1.250 56.435 55.300 -0.192 0.000 1.114 235 M CB -0.792 31.650 32.600 -0.264 0.000 1.361 235 M HN 0.074 nan 8.290 nan 0.000 0.408 236 T N 0.429 114.900 114.554 -0.138 0.000 2.737 236 T HA -0.090 4.259 4.350 -0.000 0.000 0.265 236 T C 2.025 176.547 174.700 -0.296 0.000 1.038 236 T CA 1.676 63.634 62.100 -0.236 0.000 1.144 236 T CB -0.166 68.530 68.868 -0.287 0.000 0.866 236 T HN 0.348 nan 8.240 nan 0.000 0.434 237 S N 1.367 116.997 115.700 -0.116 0.000 2.374 237 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 237 S C 2.206 176.761 174.600 -0.076 0.000 1.037 237 S CA 1.302 59.483 58.200 -0.032 0.000 1.024 237 S CB -0.339 62.904 63.200 0.072 0.000 0.861 237 S HN 0.558 nan 8.310 nan 0.000 0.456 238 Q N -0.046 119.719 119.800 -0.058 0.000 2.123 238 Q HA -0.018 4.322 4.340 -0.000 0.000 0.199 238 Q C 2.339 178.321 176.000 -0.030 0.000 0.966 238 Q CA 1.065 56.852 55.803 -0.028 0.000 0.845 238 Q CB -0.227 28.494 28.738 -0.029 0.000 0.907 238 Q HN 0.379 nan 8.270 nan 0.000 0.439 239 V N 1.376 121.246 119.914 -0.073 0.000 2.295 239 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 239 V C 2.232 178.301 176.094 -0.041 0.000 1.049 239 V CA 1.555 63.816 62.300 -0.065 0.000 1.024 239 V CB -0.519 31.241 31.823 -0.104 0.000 0.648 239 V HN 0.345 nan 8.190 nan 0.000 0.447 240 L N -0.750 120.407 121.223 -0.110 0.000 2.046 240 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 240 L C 2.373 179.391 176.870 0.246 0.000 1.077 240 L CA 1.714 56.537 54.840 -0.028 0.000 0.747 240 L CB -0.487 41.303 42.059 -0.449 0.000 0.896 240 L HN 0.276 nan 8.230 nan 0.000 0.432 241 I N -0.177 120.498 120.570 0.176 0.000 2.252 241 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 241 I C 2.569 178.778 176.117 0.154 0.000 1.102 241 I CA 1.343 62.773 61.300 0.216 0.000 1.385 241 I CB -0.829 37.258 38.000 0.145 0.000 1.064 241 I HN 0.279 nan 8.210 nan 0.000 0.414 242 G N 0.615 109.475 108.800 0.101 0.000 2.479 242 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 242 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 242 G C 1.731 176.693 174.900 0.102 0.000 1.115 242 G CA 0.323 45.466 45.100 0.072 0.000 0.757 242 G HN 0.349 nan 8.290 nan 0.000 0.560 243 R N -0.744 119.873 120.500 0.194 0.000 2.310 243 R HA 0.304 4.644 4.340 -0.000 0.000 0.202 243 R C 0.929 177.509 176.300 0.466 0.000 0.933 243 R CA -0.238 56.027 56.100 0.275 0.000 1.054 243 R CB 0.046 30.494 30.300 0.248 0.000 0.985 243 R HN 0.360 nan 8.270 nan 0.000 0.489 244 M N 0.547 120.352 119.600 0.342 0.000 2.197 244 M HA 0.060 4.540 4.480 -0.000 0.000 0.305 244 M C 0.090 176.449 176.300 0.099 0.000 1.162 244 M CA 0.031 55.453 55.300 0.204 0.000 1.099 244 M CB 0.637 33.218 32.600 -0.033 0.000 1.430 244 M HN 0.052 nan 8.290 nan 0.000 0.481 245 D N 0.533 120.990 120.400 0.095 0.000 2.737 245 D HA -0.148 4.492 4.640 -0.000 0.000 0.233 245 D C -0.485 175.678 176.300 -0.227 0.000 1.155 245 D CA 1.059 55.045 54.000 -0.023 0.000 0.667 245 D CB -0.961 39.826 40.800 -0.022 0.000 1.060 245 D HN 0.523 nan 8.370 nan 0.000 0.427 246 K N 0.553 120.593 120.400 -0.601 0.000 2.326 246 K HA 0.086 4.406 4.320 -0.000 0.000 0.275 246 K C 1.567 177.762 176.600 -0.675 0.000 1.018 246 K CA -0.347 55.486 56.287 -0.756 0.000 0.962 246 K CB 1.396 33.186 32.500 -1.183 0.000 0.953 246 K HN -0.045 nan 8.250 nan 0.000 0.475 247 K N 1.591 121.749 120.400 -0.403 0.000 1.985 247 K HA -0.016 4.304 4.320 -0.000 0.000 0.210 247 K C 0.811 177.225 176.600 -0.310 0.000 1.047 247 K CA 1.297 57.421 56.287 -0.272 0.000 0.932 247 K CB 0.115 32.518 32.500 -0.161 0.000 0.716 247 K HN 0.512 nan 8.250 nan 0.000 0.439 248 I N 0.452 120.832 120.570 -0.316 0.000 2.436 248 I HA 0.157 4.326 4.170 -0.000 0.000 0.289 248 I C -0.971 174.985 176.117 -0.268 0.000 1.010 248 I CA -0.877 60.290 61.300 -0.222 0.000 1.098 248 I CB 1.336 39.287 38.000 -0.083 0.000 1.266 248 I HN 0.041 nan 8.210 nan 0.000 0.434 249 W N 6.407 127.717 121.300 0.017 0.000 2.388 249 W HA 0.297 4.957 4.660 -0.000 0.000 0.308 249 W C 1.082 177.598 176.519 -0.004 0.000 1.263 249 W CA -0.567 56.781 57.345 0.006 0.000 1.286 249 W CB 0.583 30.048 29.460 0.008 0.000 1.294 249 W HN 0.437 nan 8.180 nan 0.000 0.493 250 K N 2.909 123.418 120.400 0.182 0.000 2.400 250 K HA 0.227 4.547 4.320 -0.000 0.000 0.194 250 K C 1.196 177.846 176.600 0.083 0.000 1.033 250 K CA 0.533 56.881 56.287 0.101 0.000 1.021 250 K CB 0.106 32.637 32.500 0.051 0.000 0.808 250 K HN 0.748 nan 8.250 nan 0.000 0.505 251 G N 2.077 110.930 108.800 0.089 0.000 2.725 251 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.220 251 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.220 251 G C -2.937 171.906 174.900 -0.095 0.000 1.357 251 G CA -0.874 44.222 45.100 -0.006 0.000 0.866 251 G HN -0.031 nan 8.290 nan 0.000 0.548 252 P HA 0.561 nan 4.420 nan 0.000 0.278 252 P C -0.701 176.309 177.300 -0.484 0.000 1.258 252 P CA -0.199 62.685 63.100 -0.360 0.000 0.811 252 P CB 1.151 32.561 31.700 -0.483 0.000 1.063 253 K N 0.622 120.757 120.400 -0.442 0.000 2.208 253 K HA 0.554 4.873 4.320 -0.000 0.000 0.247 253 K C -0.571 175.758 176.600 -0.451 0.000 0.953 253 K CA -0.367 55.718 56.287 -0.337 0.000 0.837 253 K CB 0.703 33.131 32.500 -0.119 0.000 1.131 253 K HN 0.357 nan 8.250 nan 0.000 0.431 254 Y N 0.212 120.514 120.300 0.005 0.000 2.567 254 Y HA 0.465 5.015 4.550 -0.000 0.000 0.333 254 Y C 0.215 176.129 175.900 0.022 0.000 1.106 254 Y CA -0.716 57.390 58.100 0.009 0.000 1.157 254 Y CB 1.867 40.331 38.460 0.008 0.000 1.277 254 Y HN 0.626 nan 8.280 nan 0.000 0.490 255 E N -1.091 119.230 120.200 0.201 0.000 2.445 255 E HA 0.381 4.731 4.350 -0.000 0.000 0.279 255 E C -1.618 175.052 176.600 0.117 0.000 1.018 255 E CA -1.237 55.244 56.400 0.135 0.000 0.816 255 E CB 1.742 31.509 29.700 0.111 0.000 1.356 255 E HN 0.588 nan 8.360 nan 0.000 0.462 256 E N 0.544 120.793 120.200 0.082 0.000 2.383 256 E HA 0.012 4.362 4.350 -0.000 0.000 0.264 256 E C -0.681 175.958 176.600 0.066 0.000 1.050 256 E CA -0.259 56.179 56.400 0.063 0.000 0.896 256 E CB 0.760 30.485 29.700 0.042 0.000 0.982 256 E HN 0.394 nan 8.360 nan 0.000 0.424 257 D N 1.557 121.995 120.400 0.063 0.000 2.358 257 D HA 0.076 4.716 4.640 -0.000 0.000 0.244 257 D C -0.752 175.580 176.300 0.053 0.000 1.163 257 D CA -0.449 53.590 54.000 0.065 0.000 0.945 257 D CB 1.024 41.870 40.800 0.076 0.000 1.152 257 D HN 0.091 nan 8.370 nan 0.000 0.451 258 V N 2.470 122.420 119.914 0.060 0.000 2.763 258 V HA 0.041 4.161 4.120 -0.000 0.000 0.306 258 V C 0.832 176.958 176.094 0.053 0.000 1.059 258 V CA -0.032 62.313 62.300 0.075 0.000 1.138 258 V CB 0.190 32.079 31.823 0.110 0.000 0.940 258 V HN 0.445 nan 8.190 nan 0.000 0.489 259 N N 3.248 121.975 118.700 0.044 0.000 2.419 259 N HA 0.371 5.111 4.740 -0.000 0.000 0.264 259 N C 0.224 175.758 175.510 0.041 0.000 1.031 259 N CA -0.467 52.584 53.050 0.002 0.000 0.951 259 N CB 1.073 39.549 38.487 -0.018 0.000 1.101 259 N HN 0.575 nan 8.380 nan 0.000 0.488 260 L N 2.172 123.416 121.223 0.034 0.000 2.766 260 L HA 0.276 4.615 4.340 -0.000 0.000 0.242 260 L C 1.436 178.359 176.870 0.088 0.000 1.136 260 L CA -0.210 54.682 54.840 0.087 0.000 0.933 260 L CB -0.240 41.896 42.059 0.128 0.000 1.241 260 L HN 0.736 nan 8.230 nan 0.000 0.522 261 G N 1.508 110.324 108.800 0.027 0.000 2.574 261 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.282 261 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.282 261 G C -0.066 174.898 174.900 0.108 0.000 1.257 261 G CA 0.134 45.261 45.100 0.045 0.000 0.956 261 G HN 0.585 nan 8.290 nan 0.000 0.560 262 S N -1.669 114.140 115.700 0.181 0.000 2.565 262 S HA 0.887 5.356 4.470 -0.000 0.000 0.269 262 S C 0.292 175.069 174.600 0.295 0.000 1.153 262 S CA 0.622 58.945 58.200 0.205 0.000 0.835 262 S CB 1.466 64.740 63.200 0.123 0.000 1.122 262 S HN 3.222 nan 8.310 nan 0.000 0.462 263 G N 0.970 109.972 108.800 0.336 0.000 2.663 263 G HA2 0.308 4.268 3.960 -0.000 0.000 0.686 263 G HA3 0.308 4.268 3.960 -0.000 0.000 0.686 263 G C -0.178 174.776 174.900 0.090 0.000 1.288 263 G CA -0.145 45.138 45.100 0.305 0.000 0.836 263 G HN 2.141 nan 8.290 nan 0.000 0.584 264 T N -1.860 112.634 114.554 -0.100 0.000 2.828 264 T HA 0.695 5.045 4.350 -0.000 0.000 0.290 264 T C 0.551 175.008 174.700 -0.405 0.000 1.019 264 T CA 0.487 62.316 62.100 -0.451 0.000 1.031 264 T CB 1.353 69.967 68.868 -0.422 0.000 1.001 264 T HN 1.491 nan 8.240 nan 0.000 0.531 265 R N -0.062 120.137 120.500 -0.502 0.000 2.807 265 R HA 0.761 5.101 4.340 -0.000 0.000 0.276 265 R C -0.848 175.321 176.300 -0.217 0.000 0.979 265 R CA -1.206 54.646 56.100 -0.413 0.000 0.928 265 R CB 1.549 31.410 30.300 -0.732 0.000 1.191 265 R HN 0.789 nan 8.270 nan 0.000 0.471 266 A N 2.010 124.775 122.820 -0.092 0.000 2.322 266 A HA 0.626 4.946 4.320 -0.000 0.000 0.269 266 A C -0.334 177.217 177.584 -0.054 0.000 1.094 266 A CA -0.574 51.424 52.037 -0.066 0.000 0.807 266 A CB 1.036 20.021 19.000 -0.026 0.000 1.047 266 A HN 0.472 nan 8.150 nan 0.000 0.487 267 V N 0.000 119.881 119.914 -0.056 0.000 2.409 267 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 267 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 267 V CB 0.000 31.789 31.823 -0.056 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556