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 2pp7_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGT 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.603 177.584 0.032 0.000 1.274 4 A CA 0.000 52.075 52.037 0.062 0.000 0.836 4 A CB 0.000 19.064 19.000 0.106 0.000 0.831 5 T N -0.222 114.337 114.554 0.007 0.000 2.849 5 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 5 T C 1.544 176.224 174.700 -0.034 0.000 1.004 5 T CA 0.294 62.389 62.100 -0.008 0.000 1.021 5 T CB 1.324 70.186 68.868 -0.010 0.000 1.013 5 T HN 2.039 nan 8.240 nan 0.000 0.527 6 A N 1.158 123.955 122.820 -0.038 0.000 1.917 6 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 6 A C 2.633 180.177 177.584 -0.067 0.000 1.182 6 A CA 2.125 54.127 52.037 -0.059 0.000 0.633 6 A CB -1.595 17.380 19.000 -0.043 0.000 0.819 6 A HN 1.253 nan 8.150 nan 0.000 0.448 7 A N -0.406 122.386 122.820 -0.047 0.000 1.902 7 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 7 A C 1.925 179.479 177.584 -0.050 0.000 1.181 7 A CA 1.724 53.735 52.037 -0.044 0.000 0.623 7 A CB -0.522 18.461 19.000 -0.029 0.000 0.818 7 A HN 0.632 nan 8.150 nan 0.000 0.443 8 E N -0.292 119.881 120.200 -0.045 0.000 2.072 8 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 8 E C 1.846 178.400 176.600 -0.076 0.000 0.985 8 E CA 1.233 57.608 56.400 -0.042 0.000 0.801 8 E CB -0.279 29.411 29.700 -0.017 0.000 0.750 8 E HN 0.703 nan 8.360 nan 0.000 0.452 9 I N 1.075 121.567 120.570 -0.129 0.000 2.226 9 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 9 I C 2.502 178.495 176.117 -0.207 0.000 1.100 9 I CA 0.912 62.056 61.300 -0.260 0.000 1.374 9 I CB -0.317 37.429 38.000 -0.422 0.000 1.057 9 I HN 0.090 nan 8.210 nan 0.000 0.413 10 A N 0.788 123.522 122.820 -0.144 0.000 1.940 10 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 10 A C 2.438 179.972 177.584 -0.083 0.000 1.176 10 A CA 1.861 53.834 52.037 -0.106 0.000 0.631 10 A CB -0.729 18.223 19.000 -0.079 0.000 0.814 10 A HN 0.446 nan 8.150 nan 0.000 0.446 11 A N -0.837 121.940 122.820 -0.071 0.000 2.167 11 A HA 0.363 4.683 4.320 -0.000 0.000 0.214 11 A C 0.957 178.513 177.584 -0.048 0.000 1.151 11 A CA -0.031 51.975 52.037 -0.051 0.000 0.735 11 A CB -0.420 18.557 19.000 -0.038 0.000 0.802 11 A HN 0.455 nan 8.150 nan 0.000 0.467 12 L N 0.737 121.923 121.223 -0.062 0.000 2.439 12 L HA 0.227 4.567 4.340 -0.000 0.000 0.269 12 L C -2.135 174.709 176.870 -0.043 0.000 1.179 12 L CA -1.930 52.884 54.840 -0.043 0.000 0.828 12 L CB 0.115 42.151 42.059 -0.040 0.000 1.106 12 L HN 0.052 nan 8.230 nan 0.000 0.467 13 P HA 0.160 nan 4.420 nan 0.000 0.269 13 P C -0.931 176.344 177.300 -0.042 0.000 1.209 13 P CA -0.250 62.830 63.100 -0.033 0.000 0.776 13 P CB 0.555 32.240 31.700 -0.025 0.000 0.876 14 R N 1.556 122.025 120.500 -0.053 0.000 2.532 14 R HA 0.503 4.843 4.340 -0.000 0.000 0.295 14 R C -0.264 175.989 176.300 -0.077 0.000 0.968 14 R CA -0.479 55.579 56.100 -0.069 0.000 0.916 14 R CB 1.110 31.365 30.300 -0.074 0.000 1.124 14 R HN 0.429 nan 8.270 nan 0.000 0.463 15 Q N 1.996 121.733 119.800 -0.106 0.000 2.292 15 Q HA 0.342 4.682 4.340 -0.000 0.000 0.270 15 Q C -1.332 174.545 176.000 -0.204 0.000 1.024 15 Q CA -0.995 54.733 55.803 -0.125 0.000 0.768 15 Q CB 1.338 30.014 28.738 -0.103 0.000 1.250 15 Q HN 0.235 nan 8.270 nan 0.000 0.447 16 K N 2.646 122.936 120.400 -0.183 0.000 2.234 16 K HA 0.423 4.743 4.320 -0.000 0.000 0.282 16 K C -1.555 174.881 176.600 -0.273 0.000 1.039 16 K CA -0.287 55.861 56.287 -0.231 0.000 0.928 16 K CB 1.201 33.615 32.500 -0.144 0.000 1.039 16 K HN 0.428 nan 8.250 nan 0.000 0.470 17 V N 4.190 123.843 119.914 -0.434 0.000 2.459 17 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 17 V C -0.598 175.354 176.094 -0.236 0.000 1.029 17 V CA -0.887 61.154 62.300 -0.431 0.000 0.874 17 V CB 1.567 32.886 31.823 -0.840 0.000 0.985 17 V HN 0.757 nan 8.190 nan 0.000 0.438 18 E N 3.829 123.959 120.200 -0.116 0.000 2.130 18 E HA 0.461 4.811 4.350 -0.000 0.000 0.284 18 E C -0.509 176.126 176.600 0.059 0.000 1.018 18 E CA -0.066 56.328 56.400 -0.010 0.000 0.817 18 E CB 1.017 30.724 29.700 0.013 0.000 1.078 18 E HN 0.490 nan 8.360 nan 0.000 0.396 19 L N 2.831 124.129 121.223 0.124 0.000 2.452 19 L HA 0.347 4.687 4.340 -0.000 0.000 0.267 19 L C 0.088 177.079 176.870 0.202 0.000 1.188 19 L CA -0.564 54.402 54.840 0.211 0.000 0.821 19 L CB 0.527 42.717 42.059 0.219 0.000 1.102 19 L HN 0.343 nan 8.230 nan 0.000 0.470 20 V N -1.988 118.077 119.914 0.253 0.000 2.960 20 V HA 0.508 4.628 4.120 -0.000 0.000 0.315 20 V C -0.731 175.510 176.094 0.245 0.000 1.087 20 V CA -1.090 61.344 62.300 0.223 0.000 0.982 20 V CB 1.974 33.932 31.823 0.226 0.000 1.039 20 V HN 0.541 nan 8.190 nan 0.000 0.437 21 D N 3.281 123.821 120.400 0.233 0.000 2.389 21 D HA 0.370 5.010 4.640 -0.000 0.000 0.247 21 D C -2.481 173.986 176.300 0.277 0.000 1.128 21 D CA -1.042 53.097 54.000 0.232 0.000 0.884 21 D CB 1.077 41.992 40.800 0.193 0.000 1.194 21 D HN 0.513 nan 8.370 nan 0.000 0.441 22 P HA 0.037 nan 4.420 nan 0.000 0.268 22 P C -1.857 175.436 177.300 -0.013 0.000 1.208 22 P CA -0.795 62.369 63.100 0.107 0.000 0.777 22 P CB 0.165 31.880 31.700 0.025 0.000 0.875 23 P HA 0.068 nan 4.420 nan 0.000 0.257 23 P C -0.308 176.898 177.300 -0.156 0.000 1.281 23 P CA 0.282 63.227 63.100 -0.257 0.000 0.826 23 P CB 0.083 31.528 31.700 -0.425 0.000 1.237 24 F N -0.026 120.031 119.950 0.178 0.000 2.378 24 F HA 0.292 4.819 4.527 0.000 0.000 0.319 24 F C 1.077 176.955 175.800 0.130 0.000 1.155 24 F CA -0.602 57.479 58.000 0.135 0.000 1.157 24 F CB 0.500 39.564 39.000 0.107 0.000 1.252 24 F HN -0.367 nan 8.300 nan 0.000 0.550 25 V N 0.372 120.456 119.914 0.283 0.000 2.709 25 V HA 0.198 4.318 4.120 -0.000 0.000 0.308 25 V C -0.126 176.080 176.094 0.187 0.000 1.062 25 V CA -1.112 61.282 62.300 0.157 0.000 0.901 25 V CB 1.497 33.347 31.823 0.045 0.000 1.003 25 V HN 0.810 nan 8.190 nan 0.000 0.425 26 H N 2.873 122.081 119.070 0.230 0.000 2.929 26 H HA 0.394 4.950 4.556 0.000 0.000 0.358 26 H C 0.308 175.819 175.328 0.306 0.000 1.111 26 H CA 0.048 56.233 56.048 0.228 0.000 1.409 26 H CB 0.836 30.731 29.762 0.221 0.000 1.373 26 H HN 0.825 nan 8.280 nan 0.000 0.610 27 A N 3.726 126.768 122.820 0.371 0.000 2.565 27 A HA 0.110 4.430 4.320 -0.000 0.000 0.237 27 A C 0.194 178.021 177.584 0.405 0.000 1.053 27 A CA 0.636 52.827 52.037 0.256 0.000 0.755 27 A CB -0.431 18.660 19.000 0.151 0.000 0.980 27 A HN 1.039 nan 8.150 nan 0.000 0.506 28 H N -0.368 118.789 119.070 0.144 0.000 2.981 28 H HA 0.663 5.219 4.556 -0.000 0.000 0.327 28 H C -0.935 174.464 175.328 0.119 0.000 1.342 28 H CA -0.326 55.819 56.048 0.161 0.000 1.123 28 H CB 0.653 30.482 29.762 0.112 0.000 1.851 28 H HN 0.750 nan 8.280 nan 0.000 0.531 29 S N 0.182 116.000 115.700 0.197 0.000 2.565 29 S HA 0.215 4.685 4.470 -0.000 0.000 0.290 29 S C 0.738 175.494 174.600 0.259 0.000 1.150 29 S CA -0.768 57.487 58.200 0.092 0.000 1.058 29 S CB 2.747 65.984 63.200 0.062 0.000 1.032 29 S HN 0.721 nan 8.310 nan 0.000 0.510 30 Q N 0.683 120.529 119.800 0.078 0.000 2.020 30 Q HA 0.055 4.395 4.340 -0.000 0.000 0.198 30 Q C 0.102 176.232 176.000 0.217 0.000 0.974 30 Q CA 0.973 56.837 55.803 0.102 0.000 0.829 30 Q CB -0.112 28.500 28.738 -0.210 0.000 0.894 30 Q HN 0.634 nan 8.270 nan 0.000 0.433 31 V N 1.597 121.538 119.914 0.044 0.000 2.498 31 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 31 V C -0.007 175.967 176.094 -0.200 0.000 1.048 31 V CA -0.661 61.620 62.300 -0.030 0.000 0.967 31 V CB 1.046 32.836 31.823 -0.055 0.000 0.988 31 V HN 0.270 nan 8.190 nan 0.000 0.473 32 A N 4.386 126.932 122.820 -0.456 0.000 2.511 32 A HA 0.220 4.540 4.320 -0.000 0.000 0.242 32 A C 0.311 177.722 177.584 -0.288 0.000 1.069 32 A CA -0.037 51.580 52.037 -0.700 0.000 0.763 32 A CB -0.143 18.517 19.000 -0.565 0.000 1.001 32 A HN 0.887 nan 8.150 nan 0.000 0.498 33 E N 1.539 121.611 120.200 -0.215 0.000 2.046 33 E HA 0.479 4.829 4.350 -0.000 0.000 0.279 33 E C 0.718 177.267 176.600 -0.085 0.000 0.989 33 E CA 0.630 56.965 56.400 -0.108 0.000 0.798 33 E CB 0.843 30.503 29.700 -0.066 0.000 1.086 33 E HN 1.328 nan 8.360 nan 0.000 0.399 34 G N 2.338 111.096 108.800 -0.070 0.000 2.725 34 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 34 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 34 G C 0.356 175.227 174.900 -0.047 0.000 1.357 34 G CA -0.805 44.266 45.100 -0.048 0.000 0.866 34 G HN 0.703 nan 8.290 nan 0.000 0.548 35 G N -0.236 108.548 108.800 -0.027 0.000 2.588 35 G HA2 0.643 4.603 3.960 -0.000 0.000 0.278 35 G HA3 0.643 4.603 3.960 -0.000 0.000 0.278 35 G C -2.063 172.837 174.900 -0.001 0.000 1.307 35 G CA -0.190 44.902 45.100 -0.013 0.000 1.016 35 G HN 0.712 nan 8.290 nan 0.000 0.503 36 P HA 0.143 nan 4.420 nan 0.000 0.265 36 P C -0.395 176.945 177.300 0.067 0.000 1.187 36 P CA 0.473 63.603 63.100 0.051 0.000 0.766 36 P CB 0.462 32.214 31.700 0.086 0.000 0.820 37 K N 0.504 120.950 120.400 0.076 0.000 2.444 37 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 37 K C -1.303 175.355 176.600 0.096 0.000 0.993 37 K CA -1.138 55.184 56.287 0.058 0.000 0.847 37 K CB 1.183 33.693 32.500 0.016 0.000 1.340 37 K HN -0.018 nan 8.250 nan 0.000 0.446 38 V N 2.068 122.002 119.914 0.034 0.000 2.334 38 V HA 0.137 4.257 4.120 -0.000 0.000 0.267 38 V C -0.402 175.657 176.094 -0.058 0.000 1.040 38 V CA -0.750 61.556 62.300 0.009 0.000 0.866 38 V CB 1.051 32.834 31.823 -0.066 0.000 1.019 38 V HN 0.478 nan 8.190 nan 0.000 0.468 39 V N 5.457 125.327 119.914 -0.072 0.000 2.383 39 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 39 V C 0.231 176.142 176.094 -0.305 0.000 1.036 39 V CA -0.589 61.595 62.300 -0.193 0.000 0.889 39 V CB 1.216 32.970 31.823 -0.115 0.000 0.985 39 V HN 0.874 nan 8.190 nan 0.000 0.459 40 E N 4.585 124.520 120.200 -0.442 0.000 2.156 40 E HA 0.611 4.961 4.350 -0.000 0.000 0.279 40 E C -1.380 174.885 176.600 -0.558 0.000 0.965 40 E CA -0.256 55.943 56.400 -0.335 0.000 0.789 40 E CB 1.642 31.221 29.700 -0.202 0.000 1.098 40 E HN 0.538 nan 8.360 nan 0.000 0.397 41 F N 0.500 120.406 119.950 -0.073 0.000 2.577 41 F HA 0.461 4.988 4.527 -0.000 0.000 0.318 41 F C 0.228 176.012 175.800 -0.027 0.000 1.065 41 F CA -0.745 57.220 58.000 -0.059 0.000 0.929 41 F CB 2.383 41.348 39.000 -0.058 0.000 1.237 41 F HN 0.150 nan 8.300 nan 0.000 0.468 42 T N 3.398 118.061 114.554 0.182 0.000 2.848 42 T HA 0.665 5.015 4.350 -0.000 0.000 0.285 42 T C -0.669 174.106 174.700 0.125 0.000 0.995 42 T CA -0.666 61.507 62.100 0.121 0.000 0.970 42 T CB 1.221 70.133 68.868 0.073 0.000 0.976 42 T HN 0.399 nan 8.240 nan 0.000 0.441 43 M N 2.756 122.425 119.600 0.116 0.000 2.326 43 M HA 0.486 4.966 4.480 -0.000 0.000 0.292 43 M C -1.111 175.268 176.300 0.132 0.000 1.081 43 M CA -1.020 54.358 55.300 0.130 0.000 0.919 43 M CB 2.556 35.241 32.600 0.141 0.000 1.634 43 M HN 0.238 nan 8.290 nan 0.000 0.451 44 V N 4.061 124.043 119.914 0.113 0.000 2.427 44 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 44 V C -0.003 176.132 176.094 0.069 0.000 1.034 44 V CA -0.597 61.753 62.300 0.084 0.000 0.893 44 V CB 1.590 33.450 31.823 0.061 0.000 0.982 44 V HN 0.692 nan 8.190 nan 0.000 0.452 45 I N 4.679 125.259 120.570 0.017 0.000 2.416 45 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 45 I C 0.211 176.262 176.117 -0.110 0.000 1.051 45 I CA 0.029 61.260 61.300 -0.116 0.000 1.375 45 I CB 0.613 38.452 38.000 -0.269 0.000 1.407 45 I HN 0.524 nan 8.210 nan 0.000 0.516 46 E N 6.514 126.641 120.200 -0.122 0.000 2.155 46 E HA 0.290 4.640 4.350 -0.000 0.000 0.264 46 E C -0.918 175.615 176.600 -0.111 0.000 0.886 46 E CA -0.569 55.784 56.400 -0.079 0.000 0.752 46 E CB 1.608 31.290 29.700 -0.030 0.000 1.133 46 E HN 0.492 nan 8.360 nan 0.000 0.414 47 E N 3.065 123.219 120.200 -0.077 0.000 2.180 47 E HA 0.152 4.502 4.350 -0.000 0.000 0.283 47 E C -0.134 176.461 176.600 -0.009 0.000 1.061 47 E CA -0.027 56.343 56.400 -0.049 0.000 0.861 47 E CB 0.622 30.324 29.700 0.005 0.000 1.056 47 E HN 0.287 nan 8.360 nan 0.000 0.407 48 K N 1.987 122.376 120.400 -0.019 0.000 2.523 48 K HA 0.394 4.714 4.320 -0.000 0.000 0.257 48 K C -0.918 175.644 176.600 -0.063 0.000 0.932 48 K CA -1.052 55.222 56.287 -0.021 0.000 0.812 48 K CB 1.724 34.205 32.500 -0.032 0.000 1.326 48 K HN 0.046 nan 8.250 nan 0.000 0.433 49 K N 2.997 123.337 120.400 -0.100 0.000 2.379 49 K HA 0.255 4.575 4.320 -0.000 0.000 0.284 49 K C 0.119 176.617 176.600 -0.170 0.000 1.044 49 K CA -0.248 55.904 56.287 -0.225 0.000 0.974 49 K CB 0.320 32.674 32.500 -0.245 0.000 0.962 49 K HN 0.621 nan 8.250 nan 0.000 0.474 50 I N -0.983 119.462 120.570 -0.208 0.000 2.892 50 I HA 0.481 4.651 4.170 -0.000 0.000 0.306 50 I C -0.660 175.326 176.117 -0.217 0.000 1.078 50 I CA -1.287 59.909 61.300 -0.173 0.000 1.032 50 I CB 1.888 39.802 38.000 -0.143 0.000 1.229 50 I HN 0.081 nan 8.210 nan 0.000 0.435 51 V N 4.809 124.621 119.914 -0.170 0.000 2.427 51 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 51 V C 0.846 176.827 176.094 -0.189 0.000 1.034 51 V CA -0.348 61.846 62.300 -0.177 0.000 0.893 51 V CB 1.527 33.283 31.823 -0.113 0.000 0.982 51 V HN 0.816 nan 8.190 nan 0.000 0.452 52 I N 0.349 120.762 120.570 -0.262 0.000 4.082 52 I HA 0.474 4.644 4.170 -0.000 0.000 0.337 52 I C 0.047 176.084 176.117 -0.133 0.000 1.352 52 I CA -0.101 61.042 61.300 -0.261 0.000 1.097 52 I CB 0.592 38.264 38.000 -0.547 0.000 1.048 52 I HN 0.670 nan 8.210 nan 0.000 0.393 53 D N -1.288 119.057 120.400 -0.092 0.000 2.677 53 D HA 0.192 4.832 4.640 -0.000 0.000 0.298 53 D C -0.276 176.018 176.300 -0.010 0.000 1.250 53 D CA -0.543 53.453 54.000 -0.007 0.000 0.888 53 D CB 0.538 41.387 40.800 0.082 0.000 1.397 53 D HN -0.219 nan 8.370 nan 0.000 0.461 54 D N -0.612 119.794 120.400 0.009 0.000 2.312 54 D HA 0.114 4.754 4.640 -0.000 0.000 0.211 54 D C 1.746 178.054 176.300 0.013 0.000 0.964 54 D CA 1.287 55.291 54.000 0.006 0.000 0.877 54 D CB -0.194 40.613 40.800 0.011 0.000 0.924 54 D HN 0.499 nan 8.370 nan 0.000 0.515 55 A N -0.209 122.629 122.820 0.031 0.000 2.119 55 A HA 0.339 4.659 4.320 -0.000 0.000 0.217 55 A C 1.838 179.436 177.584 0.024 0.000 1.153 55 A CA 1.255 53.317 52.037 0.042 0.000 0.692 55 A CB -0.205 18.848 19.000 0.088 0.000 0.799 55 A HN 0.260 nan 8.150 nan 0.000 0.458 56 G N -1.642 107.156 108.800 -0.003 0.000 2.134 56 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.209 56 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.209 56 G C 0.253 175.121 174.900 -0.053 0.000 0.993 56 G CA 0.162 45.244 45.100 -0.031 0.000 0.669 56 G HN 0.574 nan 8.290 nan 0.000 0.519 57 T N 1.624 116.140 114.554 -0.063 0.000 2.871 57 T HA 0.376 4.726 4.350 -0.000 0.000 0.296 57 T C 0.467 175.027 174.700 -0.233 0.000 0.998 57 T CA 0.689 62.709 62.100 -0.134 0.000 1.162 57 T CB 0.868 69.581 68.868 -0.258 0.000 0.947 57 T HN 0.496 nan 8.240 nan 0.000 0.536 58 E N 1.631 121.710 120.200 -0.203 0.000 2.214 58 E HA 0.585 4.935 4.350 -0.000 0.000 0.274 58 E C -0.821 175.595 176.600 -0.307 0.000 0.977 58 E CA -0.878 55.371 56.400 -0.252 0.000 0.827 58 E CB 1.706 31.284 29.700 -0.203 0.000 1.130 58 E HN 0.237 nan 8.360 nan 0.000 0.394 59 V N 2.391 122.069 119.914 -0.393 0.000 2.656 59 V HA 0.112 4.232 4.120 -0.000 0.000 0.307 59 V C -0.511 175.391 176.094 -0.320 0.000 1.051 59 V CA -0.851 61.227 62.300 -0.369 0.000 0.893 59 V CB 1.777 33.194 31.823 -0.677 0.000 0.999 59 V HN 0.705 nan 8.190 nan 0.000 0.426 60 H N 3.719 122.731 119.070 -0.097 0.000 3.205 60 H HA 0.387 4.943 4.556 -0.000 0.000 0.262 60 H C 0.478 175.722 175.328 -0.139 0.000 1.333 60 H CA 0.188 56.186 56.048 -0.083 0.000 1.499 60 H CB 0.770 30.518 29.762 -0.024 0.000 1.609 60 H HN 0.776 nan 8.280 nan 0.000 0.498 61 A N 4.004 126.774 122.820 -0.083 0.000 2.351 61 A HA 0.429 4.749 4.320 -0.000 0.000 0.257 61 A C 0.424 177.932 177.584 -0.126 0.000 1.087 61 A CA -0.373 51.614 52.037 -0.083 0.000 0.798 61 A CB 0.493 19.459 19.000 -0.055 0.000 1.033 61 A HN 0.714 nan 8.150 nan 0.000 0.488 62 M N 1.862 121.353 119.600 -0.181 0.000 2.018 62 M HA 0.479 4.959 4.480 -0.000 0.000 0.311 62 M C -0.341 175.784 176.300 -0.292 0.000 0.928 62 M CA 0.036 55.166 55.300 -0.284 0.000 0.911 62 M CB 1.730 34.105 32.600 -0.374 0.000 1.447 62 M HN 0.734 nan 8.290 nan 0.000 0.407 63 A N 3.251 125.913 122.820 -0.262 0.000 2.311 63 A HA 0.774 5.094 4.320 -0.000 0.000 0.306 63 A C -0.976 176.531 177.584 -0.129 0.000 1.189 63 A CA -0.527 51.425 52.037 -0.142 0.000 0.791 63 A CB 0.494 19.470 19.000 -0.040 0.000 1.172 63 A HN 0.665 nan 8.150 nan 0.000 0.481 64 F N 2.197 122.151 119.950 0.007 0.000 2.578 64 F HA 0.143 4.670 4.527 -0.000 0.000 0.381 64 F C 1.473 177.308 175.800 0.059 0.000 1.069 64 F CA 1.284 59.308 58.000 0.041 0.000 1.231 64 F CB 0.224 39.309 39.000 0.142 0.000 1.086 64 F HN 0.850 nan 8.300 nan 0.000 0.564 65 N N 1.941 120.779 118.700 0.231 0.000 2.753 65 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 65 N C 0.983 176.564 175.510 0.118 0.000 1.097 65 N CA 1.380 54.529 53.050 0.163 0.000 0.786 65 N CB -1.079 37.519 38.487 0.185 0.000 1.137 65 N HN 1.134 nan 8.380 nan 0.000 0.566 66 G N -2.556 106.294 108.800 0.084 0.000 2.184 66 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 66 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 66 G C 0.124 175.058 174.900 0.058 0.000 0.975 66 G CA 1.388 46.518 45.100 0.050 0.000 0.642 66 G HN 1.371 nan 8.290 nan 0.000 0.536 67 T N -2.565 112.043 114.554 0.091 0.000 2.908 67 T HA 0.722 5.072 4.350 -0.000 0.000 0.290 67 T C -0.589 174.166 174.700 0.091 0.000 1.034 67 T CA -0.548 61.604 62.100 0.087 0.000 1.010 67 T CB 3.003 71.936 68.868 0.108 0.000 1.068 67 T HN 0.805 nan 8.240 nan 0.000 0.481 68 V N 4.163 124.116 119.914 0.065 0.000 2.350 68 V HA 0.472 4.592 4.120 -0.000 0.000 0.285 68 V C -2.041 174.056 176.094 0.004 0.000 1.014 68 V CA -1.883 60.450 62.300 0.054 0.000 0.831 68 V CB 1.317 33.194 31.823 0.090 0.000 1.000 68 V HN 0.840 nan 8.190 nan 0.000 0.433 69 P HA 0.213 nan 4.420 nan 0.000 0.274 69 P C 0.370 177.747 177.300 0.129 0.000 1.256 69 P CA 0.005 63.116 63.100 0.018 0.000 0.795 69 P CB 0.910 32.586 31.700 -0.040 0.000 1.038 70 G N 0.754 109.672 108.800 0.198 0.000 2.664 70 G HA2 0.264 4.224 3.960 -0.000 0.000 0.242 70 G HA3 0.264 4.224 3.960 -0.000 0.000 0.242 70 G C -2.261 172.826 174.900 0.311 0.000 1.225 70 G CA -0.811 44.475 45.100 0.309 0.000 0.849 70 G HN 0.420 nan 8.290 nan 0.000 0.581 71 P HA 0.133 nan 4.420 nan 0.000 0.272 71 P C -0.428 176.991 177.300 0.199 0.000 1.230 71 P CA -0.603 62.660 63.100 0.272 0.000 0.788 71 P CB 1.131 32.968 31.700 0.228 0.000 0.949 72 L N 2.467 123.747 121.223 0.094 0.000 2.313 72 L HA 0.270 4.610 4.340 -0.000 0.000 0.282 72 L C 0.257 177.120 176.870 -0.011 0.000 1.092 72 L CA 0.096 54.857 54.840 -0.132 0.000 0.831 72 L CB -0.192 41.685 42.059 -0.303 0.000 1.159 72 L HN 0.286 nan 8.230 nan 0.000 0.442 73 M N 5.091 124.632 119.600 -0.097 0.000 2.188 73 M HA 0.426 4.906 4.480 -0.000 0.000 0.357 73 M C -0.909 175.368 176.300 -0.038 0.000 1.204 73 M CA -0.544 54.620 55.300 -0.227 0.000 1.095 73 M CB 1.541 33.622 32.600 -0.866 0.000 1.604 73 M HN 0.275 nan 8.290 nan 0.000 0.464 74 V N 4.606 124.695 119.914 0.292 0.000 2.487 74 V HA 0.694 4.814 4.120 -0.000 0.000 0.298 74 V C -0.214 176.020 176.094 0.233 0.000 1.028 74 V CA -0.708 61.623 62.300 0.051 0.000 0.860 74 V CB 1.609 33.203 31.823 -0.382 0.000 0.991 74 V HN 0.759 nan 8.190 nan 0.000 0.427 75 V N 1.886 121.830 119.914 0.051 0.000 3.156 75 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 75 V C -0.990 175.021 176.094 -0.138 0.000 1.234 75 V CA -0.878 61.456 62.300 0.057 0.000 1.065 75 V CB 2.269 34.129 31.823 0.062 0.000 1.088 75 V HN 0.825 nan 8.190 nan 0.000 0.451 76 H N -0.261 118.842 119.070 0.056 0.000 2.616 76 H HA 0.550 5.106 4.556 -0.000 0.000 0.353 76 H C -0.161 175.173 175.328 0.011 0.000 1.170 76 H CA -0.292 55.784 56.048 0.047 0.000 1.212 76 H CB 1.280 31.067 29.762 0.042 0.000 1.653 76 H HN 0.904 nan 8.280 nan 0.000 0.537 77 Q N 1.322 121.209 119.800 0.146 0.000 2.283 77 Q HA -0.122 4.218 4.340 -0.000 0.000 0.301 77 Q C -0.346 175.660 176.000 0.010 0.000 1.063 77 Q CA 0.647 56.490 55.803 0.066 0.000 0.952 77 Q CB 0.147 28.938 28.738 0.087 0.000 1.166 77 Q HN 0.733 nan 8.270 nan 0.000 0.381 78 D N 1.571 121.923 120.400 -0.081 0.000 3.028 78 D HA -0.171 4.469 4.640 -0.000 0.000 0.207 78 D C -0.813 175.344 176.300 -0.237 0.000 1.100 78 D CA 1.180 55.078 54.000 -0.171 0.000 0.995 78 D CB -0.613 40.136 40.800 -0.086 0.000 1.108 78 D HN 0.605 nan 8.370 nan 0.000 0.421 79 D N -0.664 119.642 120.400 -0.157 0.000 2.371 79 D HA 0.206 4.846 4.640 -0.000 0.000 0.242 79 D C 0.448 176.515 176.300 -0.389 0.000 1.218 79 D CA 0.287 54.206 54.000 -0.135 0.000 0.945 79 D CB 0.232 41.021 40.800 -0.018 0.000 1.137 79 D HN 0.064 nan 8.370 nan 0.000 0.464 80 Y N 0.035 120.245 120.300 -0.150 0.000 2.360 80 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 80 Y C 0.258 175.956 175.900 -0.336 0.000 1.039 80 Y CA -0.776 57.169 58.100 -0.258 0.000 1.109 80 Y CB 1.234 39.586 38.460 -0.180 0.000 1.201 80 Y HN 0.114 nan 8.280 nan 0.000 0.458 81 L N 3.749 124.648 121.223 -0.539 0.000 2.264 81 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 81 L C -0.553 176.088 176.870 -0.382 0.000 1.044 81 L CA -0.358 54.177 54.840 -0.508 0.000 0.807 81 L CB 0.859 42.335 42.059 -0.971 0.000 1.192 81 L HN 0.714 nan 8.230 nan 0.000 0.425 82 E N 5.062 125.197 120.200 -0.110 0.000 2.141 82 E HA 0.309 4.659 4.350 -0.000 0.000 0.259 82 E C -1.583 175.046 176.600 0.048 0.000 0.883 82 E CA -0.787 55.583 56.400 -0.049 0.000 0.744 82 E CB 1.455 31.124 29.700 -0.050 0.000 1.150 82 E HN 0.503 nan 8.360 nan 0.000 0.420 83 L N 4.120 125.386 121.223 0.072 0.000 2.296 83 L HA 0.453 4.793 4.340 -0.000 0.000 0.286 83 L C -0.749 176.189 176.870 0.112 0.000 1.023 83 L CA -0.060 54.865 54.840 0.141 0.000 0.812 83 L CB 1.824 44.003 42.059 0.200 0.000 1.223 83 L HN 0.372 nan 8.230 nan 0.000 0.421 84 T N 6.542 121.156 114.554 0.101 0.000 2.727 84 T HA 0.446 4.796 4.350 -0.000 0.000 0.298 84 T C -0.547 174.213 174.700 0.099 0.000 0.942 84 T CA -0.020 62.130 62.100 0.083 0.000 0.997 84 T CB 0.369 69.273 68.868 0.060 0.000 0.917 84 T HN 0.462 nan 8.240 nan 0.000 0.487 85 L N 5.740 127.026 121.223 0.106 0.000 2.313 85 L HA 0.663 5.003 4.340 -0.000 0.000 0.283 85 L C -1.072 175.864 176.870 0.109 0.000 1.013 85 L CA -0.507 54.408 54.840 0.124 0.000 0.816 85 L CB 0.822 42.972 42.059 0.151 0.000 1.236 85 L HN 0.591 nan 8.230 nan 0.000 0.419 86 I N 4.533 125.166 120.570 0.105 0.000 2.406 86 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 86 I C -0.552 175.613 176.117 0.080 0.000 0.999 86 I CA -0.575 60.775 61.300 0.083 0.000 1.124 86 I CB 1.735 39.776 38.000 0.068 0.000 1.289 86 I HN 0.543 nan 8.210 nan 0.000 0.441 87 N N 8.658 127.407 118.700 0.083 0.000 2.621 87 N HA 0.373 5.113 4.740 -0.000 0.000 0.237 87 N C -2.639 172.916 175.510 0.074 0.000 0.997 87 N CA -2.202 50.903 53.050 0.092 0.000 0.918 87 N CB 1.137 39.708 38.487 0.141 0.000 1.122 87 N HN 0.190 nan 8.380 nan 0.000 0.510 88 P HA 0.057 nan 4.420 nan 0.000 0.269 88 P C 0.345 177.674 177.300 0.049 0.000 1.215 88 P CA 0.068 63.196 63.100 0.047 0.000 0.780 88 P CB 0.762 32.483 31.700 0.037 0.000 0.898 89 E N 0.407 120.631 120.200 0.040 0.000 2.333 89 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 89 E C 1.033 177.655 176.600 0.035 0.000 1.007 89 E CA 1.408 57.830 56.400 0.037 0.000 0.845 89 E CB -0.990 28.728 29.700 0.029 0.000 0.766 89 E HN 0.488 nan 8.360 nan 0.000 0.507 90 T N -1.381 113.194 114.554 0.035 0.000 3.035 90 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 90 T C 0.860 175.584 174.700 0.041 0.000 1.109 90 T CA 0.123 62.243 62.100 0.034 0.000 1.119 90 T CB -0.233 68.652 68.868 0.029 0.000 0.900 90 T HN -0.028 nan 8.240 nan 0.000 0.503 91 N N 2.044 120.775 118.700 0.052 0.000 2.424 91 N HA 0.247 4.987 4.740 -0.000 0.000 0.257 91 N C 1.419 176.968 175.510 0.064 0.000 1.250 91 N CA 0.571 53.664 53.050 0.072 0.000 0.946 91 N CB 1.362 39.919 38.487 0.117 0.000 1.175 91 N HN 0.493 nan 8.380 nan 0.000 0.477 92 T N -2.781 111.812 114.554 0.065 0.000 2.990 92 T HA 0.330 4.680 4.350 -0.000 0.000 0.250 92 T C 0.681 175.392 174.700 0.017 0.000 1.041 92 T CA 0.115 62.238 62.100 0.038 0.000 1.010 92 T CB 0.050 68.938 68.868 0.033 0.000 1.003 92 T HN 0.217 nan 8.240 nan 0.000 0.499 93 L N 1.557 122.778 121.223 -0.004 0.000 2.319 93 L HA 0.604 4.944 4.340 -0.000 0.000 0.267 93 L C 0.165 176.874 176.870 -0.268 0.000 1.011 93 L CA -1.414 53.349 54.840 -0.128 0.000 0.818 93 L CB 1.963 43.908 42.059 -0.190 0.000 1.316 93 L HN 0.149 nan 8.230 nan 0.000 0.432 94 M N 2.107 121.570 119.600 -0.228 0.000 2.238 94 M HA 0.265 4.745 4.480 -0.000 0.000 0.347 94 M C -1.029 175.027 176.300 -0.406 0.000 1.173 94 M CA 0.506 55.686 55.300 -0.200 0.000 1.147 94 M CB 0.191 32.734 32.600 -0.096 0.000 1.547 94 M HN 0.539 nan 8.290 nan 0.000 0.455 95 H N 2.685 121.778 119.070 0.038 0.000 2.946 95 H HA 0.586 5.142 4.556 -0.000 0.000 0.365 95 H C -0.935 174.411 175.328 0.029 0.000 1.197 95 H CA -0.674 55.387 56.048 0.023 0.000 1.131 95 H CB 1.880 31.652 29.762 0.017 0.000 1.849 95 H HN 0.797 nan 8.280 nan 0.000 0.555 96 N N 0.356 119.170 118.700 0.191 0.000 3.439 96 N HA 0.394 5.134 4.740 -0.000 0.000 0.313 96 N C -1.476 174.163 175.510 0.216 0.000 1.598 96 N CA -0.705 52.440 53.050 0.159 0.000 0.830 96 N CB 1.869 40.406 38.487 0.084 0.000 1.849 96 N HN 0.621 nan 8.380 nan 0.000 0.598 97 I N -0.595 120.050 120.570 0.126 0.000 2.644 97 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 97 I C -1.840 174.215 176.117 -0.102 0.000 1.180 97 I CA -0.554 60.755 61.300 0.015 0.000 1.040 97 I CB 1.809 39.711 38.000 -0.164 0.000 1.255 97 I HN 0.390 nan 8.210 nan 0.000 0.422 98 D N 7.746 128.001 120.400 -0.242 0.000 2.381 98 D HA 0.321 4.961 4.640 -0.000 0.000 0.235 98 D C -1.111 174.997 176.300 -0.320 0.000 1.068 98 D CA 0.119 53.973 54.000 -0.244 0.000 0.832 98 D CB 1.472 42.068 40.800 -0.340 0.000 1.101 98 D HN 0.193 nan 8.370 nan 0.000 0.515 99 F N 1.199 121.016 119.950 -0.222 0.000 2.391 99 F HA 0.172 4.699 4.527 -0.000 0.000 0.359 99 F C 1.992 177.695 175.800 -0.161 0.000 1.122 99 F CA -0.454 57.400 58.000 -0.244 0.000 1.120 99 F CB 0.882 39.551 39.000 -0.552 0.000 1.142 99 F HN 0.440 nan 8.300 nan 0.000 0.483 100 H N 1.964 121.054 119.070 0.035 0.000 2.518 100 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 100 H C 1.899 177.176 175.328 -0.083 0.000 1.051 100 H CA 0.524 56.611 56.048 0.065 0.000 1.280 100 H CB 0.442 30.347 29.762 0.237 0.000 1.380 100 H HN 0.766 nan 8.280 nan 0.000 0.566 101 A N 1.029 123.678 122.820 -0.285 0.000 2.119 101 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 101 A C 1.430 178.609 177.584 -0.674 0.000 1.153 101 A CA 0.606 52.031 52.037 -1.020 0.000 0.692 101 A CB -0.032 18.461 19.000 -0.845 0.000 0.799 101 A HN 0.324 nan 8.150 nan 0.000 0.458 102 A N -0.980 121.426 122.820 -0.690 0.000 2.269 102 A HA 0.632 4.952 4.320 -0.000 0.000 0.319 102 A C -0.079 177.313 177.584 -0.319 0.000 1.110 102 A CA -0.195 51.383 52.037 -0.765 0.000 0.847 102 A CB 0.541 18.778 19.000 -1.272 0.000 1.161 102 A HN 0.146 nan 8.150 nan 0.000 0.497 103 T N 0.511 114.950 114.554 -0.193 0.000 2.815 103 T HA 0.677 5.027 4.350 -0.000 0.000 0.289 103 T C -0.013 174.654 174.700 -0.054 0.000 1.000 103 T CA 0.510 62.555 62.100 -0.091 0.000 0.958 103 T CB 0.899 69.739 68.868 -0.047 0.000 0.944 103 T HN 2.181 nan 8.240 nan 0.000 0.442 104 G N 1.890 110.664 108.800 -0.044 0.000 2.539 104 G HA2 0.430 4.390 3.960 -0.000 0.000 0.686 104 G HA3 0.430 4.390 3.960 -0.000 0.000 0.686 104 G C 0.132 175.022 174.900 -0.016 0.000 1.258 104 G CA -0.276 44.813 45.100 -0.018 0.000 0.846 104 G HN 1.743 nan 8.290 nan 0.000 0.647 105 A N -0.368 122.451 122.820 -0.001 0.000 2.596 105 A HA 0.096 4.416 4.320 -0.000 0.000 0.300 105 A C 1.466 179.053 177.584 0.004 0.000 1.495 105 A CA 1.647 53.688 52.037 0.007 0.000 0.769 105 A CB -1.865 17.145 19.000 0.017 0.000 1.047 105 A HN 2.553 nan 8.150 nan 0.000 0.436 106 L N -3.685 117.538 121.223 -0.000 0.000 3.737 106 L HA -0.269 4.071 4.340 -0.000 0.000 0.418 106 L C 1.615 178.480 176.870 -0.008 0.000 1.216 106 L CA 0.843 55.684 54.840 0.002 0.000 0.915 106 L CB -1.960 40.109 42.059 0.015 0.000 1.834 106 L HN 2.370 nan 8.230 nan 0.000 0.943 107 G N -1.884 106.897 108.800 -0.031 0.000 2.162 107 G HA2 0.039 3.999 3.960 -0.000 0.000 0.260 107 G HA3 0.039 3.999 3.960 -0.000 0.000 0.260 107 G C 1.105 175.984 174.900 -0.035 0.000 0.976 107 G CA 0.619 45.684 45.100 -0.058 0.000 0.655 107 G HN 1.821 nan 8.290 nan 0.000 0.533 108 G N -1.791 107.008 108.800 -0.001 0.000 2.255 108 G HA2 0.151 4.111 3.960 -0.000 0.000 0.196 108 G HA3 0.151 4.111 3.960 -0.000 0.000 0.196 108 G C 1.881 176.813 174.900 0.054 0.000 0.998 108 G CA 1.069 46.201 45.100 0.054 0.000 0.656 108 G HN 1.809 nan 8.290 nan 0.000 0.490 109 G N 0.888 109.703 108.800 0.025 0.000 2.432 109 G HA2 0.211 4.171 3.960 -0.000 0.000 0.219 109 G HA3 0.211 4.171 3.960 -0.000 0.000 0.219 109 G C 1.713 176.632 174.900 0.032 0.000 1.135 109 G CA 1.776 46.891 45.100 0.026 0.000 0.767 109 G HN 1.453 nan 8.290 nan 0.000 0.550 110 G N 0.144 108.961 108.800 0.028 0.000 2.598 110 G HA2 0.068 4.028 3.960 -0.000 0.000 0.215 110 G HA3 0.068 4.028 3.960 -0.000 0.000 0.215 110 G C 1.414 176.333 174.900 0.032 0.000 1.131 110 G CA 0.306 45.422 45.100 0.026 0.000 0.785 110 G HN 0.450 nan 8.290 nan 0.000 0.539 111 L N 0.431 121.680 121.223 0.042 0.000 2.858 111 L HA 0.202 4.542 4.340 -0.000 0.000 0.251 111 L C 1.609 178.515 176.870 0.060 0.000 1.149 111 L CA 0.754 55.623 54.840 0.048 0.000 0.955 111 L CB 0.696 42.788 42.059 0.054 0.000 1.289 111 L HN 0.236 nan 8.230 nan 0.000 0.542 112 T N -4.962 109.632 114.554 0.066 0.000 3.288 112 T HA 0.214 4.564 4.350 -0.000 0.000 0.293 112 T C 0.312 175.059 174.700 0.078 0.000 1.008 112 T CA -0.413 61.737 62.100 0.082 0.000 0.929 112 T CB -0.033 68.900 68.868 0.109 0.000 1.152 112 T HN 0.046 nan 8.240 nan 0.000 0.517 113 E N 2.646 122.879 120.200 0.056 0.000 2.159 113 E HA 0.310 4.660 4.350 -0.000 0.000 0.272 113 E C -0.019 176.609 176.600 0.047 0.000 1.138 113 E CA -0.154 56.272 56.400 0.044 0.000 0.915 113 E CB 0.272 29.985 29.700 0.022 0.000 1.028 113 E HN 0.701 nan 8.360 nan 0.000 0.423 114 I N 0.639 121.247 120.570 0.063 0.000 2.436 114 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 114 I C -0.341 175.810 176.117 0.057 0.000 1.010 114 I CA -1.020 60.320 61.300 0.066 0.000 1.098 114 I CB 1.501 39.554 38.000 0.088 0.000 1.266 114 I HN 0.173 nan 8.210 nan 0.000 0.434 115 N N 5.977 124.700 118.700 0.039 0.000 2.424 115 N HA 0.346 5.086 4.740 -0.000 0.000 0.257 115 N C -2.582 172.958 175.510 0.049 0.000 1.250 115 N CA -1.166 51.901 53.050 0.029 0.000 0.946 115 N CB 0.425 38.922 38.487 0.017 0.000 1.175 115 N HN 0.446 nan 8.380 nan 0.000 0.477 116 P HA 0.017 nan 4.420 nan 0.000 0.262 116 P C 0.535 177.862 177.300 0.045 0.000 1.182 116 P CA 0.925 64.059 63.100 0.058 0.000 0.761 116 P CB 0.384 32.113 31.700 0.048 0.000 0.795 117 G N 1.484 110.312 108.800 0.047 0.000 2.157 117 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.239 117 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.239 117 G C -0.105 174.818 174.900 0.039 0.000 0.982 117 G CA -0.321 44.802 45.100 0.038 0.000 0.650 117 G HN 0.546 nan 8.290 nan 0.000 0.527 118 E N -0.063 120.165 120.200 0.047 0.000 2.299 118 E HA 0.642 4.992 4.350 -0.000 0.000 0.265 118 E C 0.023 176.657 176.600 0.056 0.000 0.911 118 E CA -0.840 55.588 56.400 0.047 0.000 0.789 118 E CB 1.697 31.425 29.700 0.045 0.000 1.246 118 E HN 0.478 nan 8.360 nan 0.000 0.427 119 K N -0.302 120.130 120.400 0.053 0.000 2.466 119 K HA 0.731 5.051 4.320 -0.000 0.000 0.260 119 K C -0.993 175.642 176.600 0.059 0.000 1.011 119 K CA -0.718 55.606 56.287 0.060 0.000 0.871 119 K CB 2.427 34.959 32.500 0.054 0.000 1.404 119 K HN 0.399 nan 8.250 nan 0.000 0.450 120 T N 0.292 114.887 114.554 0.068 0.000 2.853 120 T HA 0.533 4.883 4.350 -0.000 0.000 0.311 120 T C -1.737 173.004 174.700 0.070 0.000 1.307 120 T CA -0.819 61.321 62.100 0.066 0.000 1.019 120 T CB 0.998 69.911 68.868 0.075 0.000 1.264 120 T HN 0.572 nan 8.240 nan 0.000 0.497 121 I N 3.710 124.316 120.570 0.061 0.000 2.447 121 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 121 I C -1.137 175.019 176.117 0.066 0.000 1.023 121 I CA -0.934 60.401 61.300 0.060 0.000 1.083 121 I CB 1.844 39.866 38.000 0.036 0.000 1.245 121 I HN 0.400 nan 8.210 nan 0.000 0.434 122 L N 7.335 128.612 121.223 0.090 0.000 2.322 122 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 122 L C -0.517 176.400 176.870 0.078 0.000 1.014 122 L CA -0.175 54.729 54.840 0.107 0.000 0.815 122 L CB 1.489 43.653 42.059 0.175 0.000 1.247 122 L HN 0.578 nan 8.230 nan 0.000 0.421 123 R N 4.558 125.100 120.500 0.069 0.000 2.494 123 R HA 0.670 5.010 4.340 -0.000 0.000 0.305 123 R C -1.731 174.642 176.300 0.121 0.000 0.959 123 R CA -0.567 55.549 56.100 0.025 0.000 0.864 123 R CB 1.205 31.507 30.300 0.004 0.000 1.159 123 R HN 0.663 nan 8.270 nan 0.000 0.446 124 F N 0.580 120.498 119.950 -0.053 0.000 2.599 124 F HA 0.505 5.032 4.527 -0.000 0.000 0.311 124 F C -1.217 174.537 175.800 -0.077 0.000 1.076 124 F CA -1.267 56.695 58.000 -0.063 0.000 0.937 124 F CB 1.286 40.180 39.000 -0.178 0.000 1.282 124 F HN 0.274 nan 8.300 nan 0.000 0.460 125 K N 2.102 122.526 120.400 0.040 0.000 2.258 125 K HA 0.662 4.982 4.320 -0.000 0.000 0.284 125 K C -0.419 176.110 176.600 -0.118 0.000 1.051 125 K CA -0.520 55.565 56.287 -0.337 0.000 0.923 125 K CB 1.173 33.484 32.500 -0.315 0.000 1.046 125 K HN 0.926 nan 8.250 nan 0.000 0.474 126 A N 3.962 126.623 122.820 -0.265 0.000 3.004 126 A HA 0.071 4.391 4.320 -0.000 0.000 0.286 126 A C 1.062 178.589 177.584 -0.094 0.000 1.632 126 A CA -0.346 51.631 52.037 -0.100 0.000 1.339 126 A CB -0.618 18.293 19.000 -0.148 0.000 1.136 126 A HN 0.929 nan 8.150 nan 0.000 0.577 127 T N -1.268 113.245 114.554 -0.068 0.000 3.035 127 T HA 0.060 4.410 4.350 -0.000 0.000 0.268 127 T C 0.639 175.342 174.700 0.006 0.000 1.109 127 T CA 0.962 63.035 62.100 -0.045 0.000 1.119 127 T CB -0.201 68.647 68.868 -0.033 0.000 0.900 127 T HN 0.514 nan 8.240 nan 0.000 0.503 128 K N 2.365 122.781 120.400 0.026 0.000 2.426 128 K HA 0.461 4.781 4.320 -0.000 0.000 0.254 128 K C -3.097 173.649 176.600 0.244 0.000 0.936 128 K CA -2.430 53.938 56.287 0.136 0.000 0.801 128 K CB 2.392 35.013 32.500 0.202 0.000 1.139 128 K HN 0.060 nan 8.250 nan 0.000 0.424 129 P HA 0.350 nan 4.420 nan 0.000 0.285 129 P C -0.310 177.038 177.300 0.080 0.000 1.259 129 P CA -0.083 63.176 63.100 0.265 0.000 0.794 129 P CB 1.613 33.484 31.700 0.286 0.000 0.940 130 G N 0.980 109.702 108.800 -0.130 0.000 2.337 130 G HA2 0.348 4.308 3.960 -0.000 0.000 0.298 130 G HA3 0.348 4.308 3.960 -0.000 0.000 0.298 130 G C -1.180 173.345 174.900 -0.625 0.000 1.335 130 G CA -0.391 44.055 45.100 -1.091 0.000 0.875 130 G HN 0.490 nan 8.290 nan 0.000 0.579 131 V N -2.090 117.350 119.914 -0.789 0.000 2.539 131 V HA 0.938 5.058 4.120 -0.000 0.000 0.292 131 V C -0.558 175.266 176.094 -0.449 0.000 1.045 131 V CA -0.962 61.141 62.300 -0.328 0.000 0.945 131 V CB 1.014 32.713 31.823 -0.207 0.000 0.993 131 V HN 0.790 nan 8.190 nan 0.000 0.464 132 F N 1.332 121.244 119.950 -0.063 0.000 2.591 132 F HA 0.612 5.139 4.527 0.000 0.000 0.309 132 F C 0.034 175.819 175.800 -0.026 0.000 1.098 132 F CA -0.978 57.029 58.000 0.010 0.000 0.937 132 F CB 2.217 41.260 39.000 0.073 0.000 1.250 132 F HN 0.427 nan 8.300 nan 0.000 0.447 133 V N 2.859 122.833 119.914 0.100 0.000 2.843 133 V HA 0.083 4.203 4.120 -0.000 0.000 0.305 133 V C -0.691 175.275 176.094 -0.214 0.000 1.065 133 V CA -0.039 62.168 62.300 -0.154 0.000 1.116 133 V CB 0.622 32.287 31.823 -0.263 0.000 0.968 133 V HN 0.640 nan 8.190 nan 0.000 0.487 134 Y N 2.693 122.829 120.300 -0.273 0.000 2.536 134 Y HA 0.880 5.430 4.550 -0.000 0.000 0.347 134 Y C -0.543 175.201 175.900 -0.260 0.000 1.000 134 Y CA -1.458 56.366 58.100 -0.460 0.000 1.051 134 Y CB 1.504 39.479 38.460 -0.809 0.000 1.259 134 Y HN 0.858 nan 8.280 nan 0.000 0.468 135 H N -0.340 118.707 119.070 -0.038 0.000 3.037 135 H HA 0.472 5.028 4.556 -0.000 0.000 0.336 135 H C -1.532 173.954 175.328 0.264 0.000 1.323 135 H CA -1.486 54.655 56.048 0.155 0.000 1.159 135 H CB 0.670 30.455 29.762 0.039 0.000 1.882 135 H HN 1.136 nan 8.280 nan 0.000 0.535 136 C N 1.854 121.474 119.300 0.534 0.000 2.652 136 C HA 0.748 5.208 4.460 -0.000 0.000 0.412 136 C C 0.716 175.903 174.990 0.328 0.000 1.294 136 C CA 0.747 59.977 59.018 0.353 0.000 2.127 136 C CB -1.032 26.860 27.740 0.255 0.000 2.691 136 C HN 1.005 nan 8.230 nan 0.000 0.615 137 A N 6.374 129.288 122.820 0.156 0.000 3.277 137 A HA 0.511 4.831 4.320 -0.000 0.000 0.281 137 A C -2.967 174.623 177.584 0.010 0.000 1.179 137 A CA -0.654 51.466 52.037 0.138 0.000 0.879 137 A CB 0.264 19.385 19.000 0.201 0.000 1.374 137 A HN 0.700 nan 8.150 nan 0.000 0.590 138 P HA 0.386 nan 4.420 nan 0.000 0.282 138 P C -2.712 174.555 177.300 -0.055 0.000 1.262 138 P CA -1.207 61.810 63.100 -0.139 0.000 0.773 138 P CB 0.291 31.792 31.700 -0.333 0.000 0.879 139 P HA -0.014 nan 4.420 nan 0.000 0.260 139 P C 1.162 178.468 177.300 0.009 0.000 1.172 139 P CA 1.520 64.625 63.100 0.007 0.000 0.760 139 P CB -0.032 31.671 31.700 0.005 0.000 0.773 140 G N 3.098 111.917 108.800 0.032 0.000 2.199 140 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 140 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 140 G C 0.522 175.472 174.900 0.082 0.000 0.982 140 G CA 0.040 45.165 45.100 0.042 0.000 0.632 140 G HN 0.493 nan 8.290 nan 0.000 0.529 141 M N 0.689 120.349 119.600 0.101 0.000 2.625 141 M HA 0.310 4.790 4.480 -0.000 0.000 0.396 141 M C 1.866 178.330 176.300 0.273 0.000 1.174 141 M CA 0.011 55.452 55.300 0.235 0.000 0.898 141 M CB 0.510 33.261 32.600 0.253 0.000 1.450 141 M HN 0.055 nan 8.290 nan 0.000 0.522 142 V N 2.520 122.538 119.914 0.172 0.000 2.223 142 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 142 V C -0.304 175.910 176.094 0.200 0.000 1.045 142 V CA 2.260 64.655 62.300 0.157 0.000 1.000 142 V CB -1.724 30.176 31.823 0.129 0.000 0.635 142 V HN 0.264 nan 8.190 nan 0.000 0.445 143 P HA -0.185 nan 4.420 nan 0.000 0.221 143 P C 1.423 178.863 177.300 0.234 0.000 1.150 143 P CA 1.500 64.680 63.100 0.132 0.000 0.800 143 P CB -0.167 31.568 31.700 0.060 0.000 0.787 144 W N 1.287 122.670 121.300 0.139 0.000 2.358 144 W HA -0.152 4.508 4.660 -0.000 0.000 0.303 144 W C 2.428 179.060 176.519 0.188 0.000 1.208 144 W CA 1.546 58.993 57.345 0.169 0.000 1.274 144 W CB -1.198 28.440 29.460 0.297 0.000 1.138 144 W HN 0.097 nan 8.180 nan 0.000 0.515 145 H N -1.463 117.628 119.070 0.036 0.000 2.357 145 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 145 H C 2.178 177.464 175.328 -0.071 0.000 1.082 145 H CA 1.924 57.898 56.048 -0.123 0.000 1.342 145 H CB -0.377 29.396 29.762 0.019 0.000 1.389 145 H HN -0.003 nan 8.280 nan 0.000 0.511 146 V N 1.264 121.254 119.914 0.127 0.000 2.307 146 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 146 V C 2.687 178.784 176.094 0.005 0.000 1.045 146 V CA 1.623 63.951 62.300 0.046 0.000 1.024 146 V CB -0.412 31.386 31.823 -0.043 0.000 0.651 146 V HN 0.382 nan 8.190 nan 0.000 0.449 147 V N -2.759 117.180 119.914 0.043 0.000 3.573 147 V HA 0.090 4.210 4.120 -0.000 0.000 0.270 147 V C 1.647 177.827 176.094 0.144 0.000 1.221 147 V CA 1.411 63.767 62.300 0.093 0.000 1.163 147 V CB -0.156 31.806 31.823 0.232 0.000 0.847 147 V HN 0.418 nan 8.190 nan 0.000 0.468 148 S N 0.889 116.597 115.700 0.014 0.000 2.605 148 S HA 0.463 4.933 4.470 -0.000 0.000 0.217 148 S C 1.568 176.214 174.600 0.077 0.000 0.958 148 S CA 0.694 58.896 58.200 0.004 0.000 0.919 148 S CB 0.186 63.166 63.200 -0.367 0.000 0.780 148 S HN 1.346 nan 8.310 nan 0.000 0.507 149 G N 1.525 110.347 108.800 0.037 0.000 2.144 149 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 149 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 149 G C 0.175 175.074 174.900 -0.000 0.000 0.988 149 G CA 0.005 45.113 45.100 0.013 0.000 0.659 149 G HN 0.484 nan 8.290 nan 0.000 0.522 150 M N 1.641 121.230 119.600 -0.019 0.000 3.586 150 M HA 0.430 4.910 4.480 -0.000 0.000 0.225 150 M C 0.243 176.701 176.300 0.264 0.000 1.428 150 M CA 0.093 55.380 55.300 -0.022 0.000 1.613 150 M CB -0.618 31.874 32.600 -0.179 0.000 1.063 150 M HN 0.571 nan 8.290 nan 0.000 0.593 151 N N 0.049 118.910 118.700 0.268 0.000 2.859 151 N HA 0.860 5.600 4.740 -0.000 0.000 0.250 151 N C -0.837 174.571 175.510 -0.169 0.000 1.341 151 N CA -0.867 52.247 53.050 0.107 0.000 0.881 151 N CB 1.304 39.800 38.487 0.015 0.000 1.516 151 N HN 0.192 nan 8.380 nan 0.000 0.503 152 G N -0.741 107.576 108.800 -0.804 0.000 2.793 152 G HA2 0.898 4.858 3.960 -0.000 0.000 0.248 152 G HA3 0.898 4.858 3.960 -0.000 0.000 0.248 152 G C -1.755 172.588 174.900 -0.928 0.000 1.198 152 G CA -0.278 44.320 45.100 -0.837 0.000 0.865 152 G HN 1.098 nan 8.290 nan 0.000 0.534 153 A N -0.958 121.397 122.820 -0.776 0.000 2.609 153 A HA 0.800 5.120 4.320 -0.000 0.000 0.291 153 A C -1.055 176.476 177.584 -0.088 0.000 1.096 153 A CA -0.175 51.629 52.037 -0.389 0.000 0.684 153 A CB 1.212 19.966 19.000 -0.410 0.000 1.282 153 A HN 1.880 nan 8.150 nan 0.000 0.412 154 I N -1.649 118.969 120.570 0.080 0.000 2.846 154 I HA 0.854 5.024 4.170 -0.000 0.000 0.307 154 I C -0.675 175.470 176.117 0.048 0.000 1.053 154 I CA -1.131 60.214 61.300 0.074 0.000 1.050 154 I CB 2.194 40.309 38.000 0.192 0.000 1.239 154 I HN 0.771 nan 8.210 nan 0.000 0.439 155 M N 5.024 124.620 119.600 -0.006 0.000 2.181 155 M HA 0.528 5.008 4.480 -0.000 0.000 0.323 155 M C -1.790 174.544 176.300 0.058 0.000 1.004 155 M CA -0.710 54.608 55.300 0.030 0.000 0.941 155 M CB 1.732 34.304 32.600 -0.047 0.000 1.579 155 M HN 0.548 nan 8.290 nan 0.000 0.427 156 V N 6.878 126.890 119.914 0.164 0.000 2.288 156 V HA 0.309 4.429 4.120 -0.000 0.000 0.266 156 V C 0.018 176.229 176.094 0.194 0.000 1.048 156 V CA -0.568 61.810 62.300 0.131 0.000 0.842 156 V CB 0.502 32.428 31.823 0.172 0.000 1.064 156 V HN 0.823 nan 8.190 nan 0.000 0.472 157 L N 7.136 128.366 121.223 0.011 0.000 2.439 157 L HA 0.319 4.659 4.340 -0.000 0.000 0.269 157 L C -2.040 174.907 176.870 0.130 0.000 1.179 157 L CA -1.512 53.336 54.840 0.013 0.000 0.828 157 L CB 0.819 42.746 42.059 -0.219 0.000 1.106 157 L HN 0.363 nan 8.230 nan 0.000 0.467 158 P HA 0.066 nan 4.420 nan 0.000 0.269 158 P C 0.027 177.454 177.300 0.212 0.000 1.209 158 P CA -0.139 63.050 63.100 0.149 0.000 0.776 158 P CB 0.480 32.236 31.700 0.093 0.000 0.876 159 R N 1.657 122.254 120.500 0.161 0.000 2.152 159 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 159 R C 0.914 177.246 176.300 0.053 0.000 1.117 159 R CA 1.138 57.297 56.100 0.099 0.000 0.981 159 R CB -0.177 30.141 30.300 0.030 0.000 0.870 159 R HN 0.560 nan 8.270 nan 0.000 0.451 160 E N 0.430 120.681 120.200 0.085 0.000 2.437 160 E HA 0.128 4.478 4.350 -0.000 0.000 0.189 160 E C 0.811 177.487 176.600 0.126 0.000 1.054 160 E CA 0.353 56.817 56.400 0.108 0.000 0.874 160 E CB 0.414 30.196 29.700 0.136 0.000 1.011 160 E HN 0.413 nan 8.360 nan 0.000 0.474 161 G N 1.156 110.005 108.800 0.081 0.000 2.741 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.222 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.222 161 G C -0.258 174.580 174.900 -0.105 0.000 1.364 161 G CA -0.571 44.513 45.100 -0.025 0.000 0.866 161 G HN 0.189 nan 8.290 nan 0.000 0.555 162 L N 0.470 121.533 121.223 -0.266 0.000 2.417 162 L HA 0.633 4.973 4.340 -0.000 0.000 0.268 162 L C 0.644 177.293 176.870 -0.368 0.000 1.158 162 L CA -0.408 54.223 54.840 -0.348 0.000 0.819 162 L CB 1.029 42.848 42.059 -0.400 0.000 1.112 162 L HN 0.694 nan 8.230 nan 0.000 0.458 163 H N -1.109 117.891 119.070 -0.116 0.000 2.928 163 H HA 0.276 4.832 4.556 -0.000 0.000 0.371 163 H C -0.825 174.484 175.328 -0.032 0.000 1.186 163 H CA -0.897 55.098 56.048 -0.088 0.000 1.134 163 H CB 1.458 31.190 29.762 -0.049 0.000 1.824 163 H HN 0.638 nan 8.280 nan 0.000 0.554 164 D N -0.099 120.264 120.400 -0.062 0.000 2.398 164 D HA 0.101 4.741 4.640 -0.000 0.000 0.264 164 D C 1.584 177.903 176.300 0.031 0.000 1.263 164 D CA -0.186 53.724 54.000 -0.150 0.000 1.037 164 D CB -0.002 40.586 40.800 -0.353 0.000 1.101 164 D HN 0.650 nan 8.370 nan 0.000 0.551 165 G N -1.277 107.534 108.800 0.019 0.000 2.559 165 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 165 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 165 G C 0.918 175.841 174.900 0.039 0.000 1.126 165 G CA 0.270 45.398 45.100 0.046 0.000 0.778 165 G HN 0.315 nan 8.290 nan 0.000 0.543 166 K N -0.174 120.243 120.400 0.029 0.000 2.537 166 K HA 0.274 4.594 4.320 -0.000 0.000 0.206 166 K C 1.271 177.882 176.600 0.018 0.000 1.041 166 K CA 0.212 56.511 56.287 0.019 0.000 1.090 166 K CB 0.836 33.346 32.500 0.017 0.000 0.833 166 K HN 0.274 nan 8.250 nan 0.000 0.493 167 G N 1.570 110.387 108.800 0.029 0.000 2.176 167 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 167 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 167 G C -0.006 174.981 174.900 0.144 0.000 0.979 167 G CA 0.114 45.226 45.100 0.020 0.000 0.641 167 G HN 0.209 nan 8.290 nan 0.000 0.530 168 K N 1.183 121.644 120.400 0.102 0.000 2.276 168 K HA 0.701 5.021 4.320 -0.000 0.000 0.283 168 K C 0.803 177.397 176.600 -0.009 0.000 1.044 168 K CA 0.575 56.897 56.287 0.058 0.000 0.944 168 K CB 1.187 33.672 32.500 -0.026 0.000 1.012 168 K HN 0.698 nan 8.250 nan 0.000 0.472 169 A N 3.872 126.622 122.820 -0.116 0.000 2.511 169 A HA 0.252 4.572 4.320 -0.000 0.000 0.242 169 A C -0.551 176.805 177.584 -0.380 0.000 1.069 169 A CA 0.032 51.782 52.037 -0.479 0.000 0.763 169 A CB -0.204 18.586 19.000 -0.350 0.000 1.001 169 A HN 0.661 nan 8.150 nan 0.000 0.498 170 L N 2.828 123.778 121.223 -0.454 0.000 2.342 170 L HA 0.378 4.718 4.340 -0.000 0.000 0.276 170 L C -0.341 176.424 176.870 -0.174 0.000 0.997 170 L CA -0.217 54.363 54.840 -0.434 0.000 0.838 170 L CB 2.052 43.641 42.059 -0.783 0.000 1.224 170 L HN 0.689 nan 8.230 nan 0.000 0.416 171 T N 1.916 116.475 114.554 0.008 0.000 2.772 171 T HA 0.423 4.773 4.350 -0.000 0.000 0.288 171 T C -0.482 174.344 174.700 0.211 0.000 0.994 171 T CA -0.427 61.670 62.100 -0.005 0.000 0.951 171 T CB 0.410 69.225 68.868 -0.088 0.000 0.933 171 T HN 0.285 nan 8.240 nan 0.000 0.447 172 Y N 0.903 121.352 120.300 0.247 0.000 2.301 172 Y HA 0.477 5.027 4.550 -0.000 0.000 0.328 172 Y C 0.835 176.729 175.900 -0.009 0.000 1.242 172 Y CA -1.076 57.052 58.100 0.047 0.000 1.323 172 Y CB 0.517 38.947 38.460 -0.050 0.000 1.266 172 Y HN 0.408 nan 8.280 nan 0.000 0.527 173 D N 0.579 121.055 120.400 0.126 0.000 2.216 173 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 173 D C 0.063 176.432 176.300 0.114 0.000 0.960 173 D CA 1.112 55.154 54.000 0.070 0.000 0.861 173 D CB 0.288 41.111 40.800 0.038 0.000 0.985 173 D HN 0.737 nan 8.370 nan 0.000 0.493 174 K N -0.291 120.202 120.400 0.155 0.000 2.533 174 K HA 0.584 4.904 4.320 -0.000 0.000 0.272 174 K C -1.480 175.094 176.600 -0.043 0.000 0.985 174 K CA -0.843 55.480 56.287 0.061 0.000 0.876 174 K CB 2.460 34.912 32.500 -0.080 0.000 1.452 174 K HN -0.072 nan 8.250 nan 0.000 0.439 175 I N 1.269 121.725 120.570 -0.190 0.000 2.619 175 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 175 I C -1.901 174.027 176.117 -0.315 0.000 1.100 175 I CA -0.862 60.263 61.300 -0.292 0.000 1.043 175 I CB 1.619 39.409 38.000 -0.351 0.000 1.239 175 I HN 0.712 nan 8.210 nan 0.000 0.420 176 Y N 5.901 126.168 120.300 -0.054 0.000 2.536 176 Y HA 0.449 4.998 4.550 -0.000 0.000 0.347 176 Y C -1.156 174.730 175.900 -0.023 0.000 1.000 176 Y CA -0.517 57.531 58.100 -0.087 0.000 1.051 176 Y CB 1.830 40.189 38.460 -0.168 0.000 1.259 176 Y HN 0.430 nan 8.280 nan 0.000 0.468 177 Y N 2.160 122.461 120.300 0.002 0.000 2.328 177 Y HA 0.665 5.215 4.550 -0.000 0.000 0.333 177 Y C -1.553 174.254 175.900 -0.154 0.000 0.958 177 Y CA -1.845 56.214 58.100 -0.068 0.000 1.167 177 Y CB 0.878 39.307 38.460 -0.051 0.000 1.151 177 Y HN 0.343 nan 8.280 nan 0.000 0.470 178 V N 6.716 126.333 119.914 -0.496 0.000 2.311 178 V HA 0.522 4.642 4.120 -0.000 0.000 0.275 178 V C 0.559 176.081 176.094 -0.952 0.000 1.022 178 V CA -0.423 61.413 62.300 -0.773 0.000 0.830 178 V CB 0.970 32.312 31.823 -0.802 0.000 1.012 178 V HN 1.000 nan 8.190 nan 0.000 0.452 179 G N 3.552 111.747 108.800 -1.008 0.000 2.325 179 G HA2 0.510 4.470 3.960 -0.000 0.000 0.298 179 G HA3 0.510 4.470 3.960 -0.000 0.000 0.298 179 G C -0.472 174.265 174.900 -0.271 0.000 1.134 179 G CA -0.298 44.444 45.100 -0.597 0.000 0.876 179 G HN 0.709 nan 8.290 nan 0.000 0.452 180 E N 1.266 121.396 120.200 -0.115 0.000 2.175 180 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 180 E C -0.767 175.786 176.600 -0.078 0.000 0.969 180 E CA -0.695 55.748 56.400 0.073 0.000 0.796 180 E CB 1.225 31.110 29.700 0.308 0.000 1.104 180 E HN 0.326 nan 8.360 nan 0.000 0.395 181 Q N 3.632 123.314 119.800 -0.196 0.000 2.325 181 Q HA 0.198 4.538 4.340 -0.000 0.000 0.270 181 Q C -1.731 173.978 176.000 -0.486 0.000 1.020 181 Q CA -0.829 54.719 55.803 -0.424 0.000 0.785 181 Q CB 1.300 29.595 28.738 -0.738 0.000 1.259 181 Q HN 0.560 nan 8.270 nan 0.000 0.452 182 D N 3.257 123.430 120.400 -0.378 0.000 2.277 182 D HA 0.282 4.922 4.640 -0.000 0.000 0.249 182 D C -0.787 175.264 176.300 -0.415 0.000 1.134 182 D CA -0.106 53.694 54.000 -0.334 0.000 0.863 182 D CB 0.440 41.157 40.800 -0.138 0.000 1.143 182 D HN 0.210 nan 8.370 nan 0.000 0.458 183 F N 0.982 120.752 119.950 -0.300 0.000 2.538 183 F HA 0.369 4.896 4.527 0.000 0.000 0.325 183 F C -0.458 175.075 175.800 -0.446 0.000 1.066 183 F CA -1.093 56.779 58.000 -0.213 0.000 0.946 183 F CB 1.620 40.501 39.000 -0.199 0.000 1.199 183 F HN 0.198 nan 8.300 nan 0.000 0.473 184 Y N 1.635 122.095 120.300 0.267 0.000 2.787 184 Y HA 0.482 5.032 4.550 -0.000 0.000 0.352 184 Y C -0.658 175.346 175.900 0.173 0.000 1.027 184 Y CA -0.916 57.298 58.100 0.189 0.000 1.219 184 Y CB 1.032 39.578 38.460 0.144 0.000 1.110 184 Y HN 0.140 nan 8.280 nan 0.000 0.614 185 V N 4.323 124.378 119.914 0.236 0.000 2.406 185 V HA 0.340 4.460 4.120 -0.000 0.000 0.272 185 V C -2.127 174.177 176.094 0.350 0.000 1.043 185 V CA -2.324 60.101 62.300 0.208 0.000 0.915 185 V CB 1.136 32.930 31.823 -0.049 0.000 0.988 185 V HN 0.396 nan 8.190 nan 0.000 0.466 186 P HA 0.258 nan 4.420 nan 0.000 0.267 186 P C -0.422 177.056 177.300 0.297 0.000 1.200 186 P CA -0.014 63.268 63.100 0.302 0.000 0.772 186 P CB 0.570 32.477 31.700 0.345 0.000 0.855 187 R N 1.382 121.985 120.500 0.172 0.000 2.778 187 R HA 0.377 4.717 4.340 -0.000 0.000 0.277 187 R C 0.075 176.389 176.300 0.023 0.000 0.977 187 R CA -0.788 55.341 56.100 0.047 0.000 0.950 187 R CB 1.034 31.300 30.300 -0.057 0.000 1.165 187 R HN 0.500 nan 8.270 nan 0.000 0.474 188 D N 0.135 120.522 120.400 -0.021 0.000 2.478 188 D HA 0.006 4.646 4.640 -0.000 0.000 0.274 188 D C 0.520 176.803 176.300 -0.029 0.000 1.234 188 D CA -0.399 53.589 54.000 -0.020 0.000 1.069 188 D CB 0.498 41.278 40.800 -0.033 0.000 1.113 188 D HN 0.289 nan 8.370 nan 0.000 0.571 189 E N -0.769 119.417 120.200 -0.023 0.000 2.265 189 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 189 E C 1.024 177.603 176.600 -0.035 0.000 0.996 189 E CA 0.566 56.952 56.400 -0.023 0.000 0.832 189 E CB -0.256 29.435 29.700 -0.016 0.000 0.756 189 E HN 0.393 nan 8.360 nan 0.000 0.491 190 N N -0.100 118.573 118.700 -0.045 0.000 2.467 190 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 190 N C 1.075 176.536 175.510 -0.080 0.000 1.106 190 N CA 0.956 53.973 53.050 -0.055 0.000 0.892 190 N CB 0.635 39.090 38.487 -0.052 0.000 0.969 190 N HN 0.273 nan 8.380 nan 0.000 0.454 191 G N 0.469 109.210 108.800 -0.098 0.000 2.136 191 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 191 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 191 G C -0.045 174.695 174.900 -0.268 0.000 0.989 191 G CA 0.000 45.007 45.100 -0.155 0.000 0.682 191 G HN 0.133 nan 8.290 nan 0.000 0.522 192 K N -0.147 120.126 120.400 -0.211 0.000 2.118 192 K HA 0.452 4.772 4.320 -0.000 0.000 0.267 192 K C 0.186 176.658 176.600 -0.213 0.000 0.991 192 K CA -0.772 55.371 56.287 -0.239 0.000 0.916 192 K CB 0.798 33.236 32.500 -0.105 0.000 1.041 192 K HN 0.260 nan 8.250 nan 0.000 0.455 193 Y N 1.609 121.920 120.300 0.017 0.000 2.511 193 Y HA 0.012 4.562 4.550 -0.000 0.000 0.332 193 Y C 1.098 176.989 175.900 -0.015 0.000 1.177 193 Y CA 0.230 58.348 58.100 0.029 0.000 1.422 193 Y CB 0.533 39.024 38.460 0.051 0.000 1.271 193 Y HN 0.193 nan 8.280 nan 0.000 0.550 194 K N 3.837 124.323 120.400 0.143 0.000 2.154 194 K HA 0.313 4.633 4.320 -0.000 0.000 0.264 194 K C -0.585 175.924 176.600 -0.152 0.000 1.008 194 K CA -0.709 55.529 56.287 -0.082 0.000 0.937 194 K CB 0.790 33.175 32.500 -0.192 0.000 1.002 194 K HN 0.525 nan 8.250 nan 0.000 0.469 195 K N 1.886 122.101 120.400 -0.308 0.000 2.259 195 K HA 0.393 4.713 4.320 -0.000 0.000 0.249 195 K C -1.144 175.221 176.600 -0.392 0.000 0.942 195 K CA -0.759 55.408 56.287 -0.200 0.000 0.816 195 K CB 1.295 33.749 32.500 -0.077 0.000 1.155 195 K HN 0.384 nan 8.250 nan 0.000 0.428 196 Y N -0.010 120.398 120.300 0.180 0.000 2.545 196 Y HA 0.159 4.709 4.550 -0.000 0.000 0.348 196 Y C 1.118 177.173 175.900 0.258 0.000 1.002 196 Y CA -0.827 57.384 58.100 0.185 0.000 1.039 196 Y CB 1.902 40.450 38.460 0.147 0.000 1.271 196 Y HN 0.632 nan 8.280 nan 0.000 0.467 197 E N 1.334 121.694 120.200 0.266 0.000 2.046 197 E HA 0.119 4.469 4.350 -0.000 0.000 0.190 197 E C 0.021 176.681 176.600 0.101 0.000 0.982 197 E CA 0.990 57.495 56.400 0.175 0.000 0.800 197 E CB 0.213 29.975 29.700 0.103 0.000 0.756 197 E HN 0.563 nan 8.360 nan 0.000 0.449 198 A N 0.121 122.892 122.820 -0.082 0.000 2.423 198 A HA 0.411 4.731 4.320 -0.000 0.000 0.304 198 A C -2.199 175.066 177.584 -0.532 0.000 1.104 198 A CA -1.446 50.447 52.037 -0.239 0.000 0.757 198 A CB 0.835 19.794 19.000 -0.068 0.000 1.313 198 A HN -0.190 nan 8.150 nan 0.000 0.423 199 P HA -0.162 nan 4.420 nan 0.000 0.216 199 P C 1.683 179.032 177.300 0.082 0.000 1.157 199 P CA 2.376 65.355 63.100 -0.201 0.000 0.880 199 P CB 0.083 31.782 31.700 -0.003 0.000 0.791 200 G N -0.149 108.696 108.800 0.074 0.000 2.475 200 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 200 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 200 G C 1.130 176.004 174.900 -0.044 0.000 1.125 200 G CA 1.007 46.128 45.100 0.035 0.000 0.755 200 G HN 0.209 nan 8.290 nan 0.000 0.565 201 D N 0.809 121.172 120.400 -0.061 0.000 2.219 201 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 201 D C 2.584 178.732 176.300 -0.253 0.000 0.970 201 D CA 1.031 55.007 54.000 -0.041 0.000 0.851 201 D CB -0.180 40.681 40.800 0.101 0.000 0.943 201 D HN 0.373 nan 8.370 nan 0.000 0.488 202 A N -0.371 122.158 122.820 -0.484 0.000 2.178 202 A HA -0.049 4.271 4.320 -0.000 0.000 0.211 202 A C 1.869 179.217 177.584 -0.394 0.000 1.157 202 A CA 0.050 51.522 52.037 -0.943 0.000 0.780 202 A CB -0.568 17.990 19.000 -0.738 0.000 0.828 202 A HN 0.250 nan 8.150 nan 0.000 0.476 203 Y N 1.273 121.334 120.300 -0.399 0.000 2.030 203 Y HA -0.287 4.263 4.550 -0.000 0.000 0.274 203 Y C 2.360 178.002 175.900 -0.430 0.000 1.153 203 Y CA 2.412 60.137 58.100 -0.626 0.000 1.115 203 Y CB 0.002 37.938 38.460 -0.875 0.000 0.969 203 Y HN 0.344 nan 8.280 nan 0.000 0.488 204 E N 0.233 120.248 120.200 -0.308 0.000 2.058 204 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 204 E C 1.846 178.301 176.600 -0.241 0.000 0.997 204 E CA 1.585 57.814 56.400 -0.285 0.000 0.801 204 E CB -0.534 29.115 29.700 -0.085 0.000 0.746 204 E HN 0.608 nan 8.360 nan 0.000 0.450 205 D N 0.123 120.433 120.400 -0.150 0.000 2.144 205 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 205 D C 1.913 178.176 176.300 -0.060 0.000 0.984 205 D CA 1.327 55.300 54.000 -0.045 0.000 0.834 205 D CB -0.374 40.477 40.800 0.086 0.000 0.955 205 D HN 0.142 nan 8.370 nan 0.000 0.465 206 T N 0.292 114.764 114.554 -0.137 0.000 2.737 206 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 206 T C 2.268 176.892 174.700 -0.127 0.000 1.038 206 T CA 0.582 62.653 62.100 -0.048 0.000 1.144 206 T CB -0.315 68.580 68.868 0.044 0.000 0.866 206 T HN -0.039 nan 8.240 nan 0.000 0.434 207 V N 1.797 121.498 119.914 -0.355 0.000 2.324 207 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 207 V C 2.503 178.483 176.094 -0.191 0.000 1.060 207 V CA 1.815 63.903 62.300 -0.353 0.000 1.042 207 V CB -0.569 30.910 31.823 -0.574 0.000 0.650 207 V HN 0.462 nan 8.190 nan 0.000 0.450 208 K N -0.154 120.161 120.400 -0.141 0.000 2.063 208 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 208 K C 1.990 178.583 176.600 -0.013 0.000 1.048 208 K CA 1.828 58.077 56.287 -0.063 0.000 0.928 208 K CB -0.171 32.308 32.500 -0.035 0.000 0.713 208 K HN 0.360 nan 8.250 nan 0.000 0.442 209 V N 1.296 121.227 119.914 0.030 0.000 2.358 209 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 209 V C 2.330 178.489 176.094 0.107 0.000 1.047 209 V CA 1.879 64.255 62.300 0.127 0.000 1.035 209 V CB -0.411 31.551 31.823 0.231 0.000 0.658 209 V HN 0.374 nan 8.190 nan 0.000 0.452 210 M N -0.475 119.077 119.600 -0.080 0.000 2.106 210 M HA -0.219 4.261 4.480 -0.000 0.000 0.259 210 M C 2.360 178.531 176.300 -0.216 0.000 1.068 210 M CA 1.914 56.958 55.300 -0.427 0.000 1.100 210 M CB -0.544 31.783 32.600 -0.456 0.000 1.351 210 M HN 0.171 nan 8.290 nan 0.000 0.404 211 R N -0.191 120.243 120.500 -0.110 0.000 2.193 211 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 211 R C 2.256 178.550 176.300 -0.010 0.000 1.110 211 R CA 1.730 57.793 56.100 -0.061 0.000 0.988 211 R CB -0.688 29.580 30.300 -0.053 0.000 0.871 211 R HN 0.556 nan 8.270 nan 0.000 0.458 212 T N -1.392 113.179 114.554 0.028 0.000 3.072 212 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 212 T C 1.154 175.906 174.700 0.087 0.000 1.127 212 T CA 0.460 62.597 62.100 0.062 0.000 1.107 212 T CB -0.221 68.702 68.868 0.091 0.000 0.910 212 T HN 0.317 nan 8.240 nan 0.000 0.513 213 L N 0.216 121.499 121.223 0.100 0.000 4.179 213 L HA -0.140 4.200 4.340 -0.000 0.000 0.418 213 L C -0.456 176.549 176.870 0.225 0.000 1.168 213 L CA 0.628 55.555 54.840 0.144 0.000 0.972 213 L CB -2.838 39.268 42.059 0.079 0.000 2.005 213 L HN 0.387 nan 8.230 nan 0.000 0.935 214 T N 0.451 115.171 114.554 0.278 0.000 2.934 214 T HA 0.434 4.784 4.350 -0.000 0.000 0.328 214 T C -2.217 172.559 174.700 0.126 0.000 1.068 214 T CA -1.063 61.139 62.100 0.170 0.000 1.018 214 T CB 1.837 70.768 68.868 0.105 0.000 1.009 214 T HN -0.049 nan 8.240 nan 0.000 0.471 215 P HA 0.138 nan 4.420 nan 0.000 0.271 215 P C 1.135 178.317 177.300 -0.197 0.000 1.218 215 P CA -0.255 62.512 63.100 -0.555 0.000 0.780 215 P CB 0.766 32.105 31.700 -0.601 0.000 0.901 216 T N -1.223 113.268 114.554 -0.106 0.000 2.985 216 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 216 T C 0.272 174.891 174.700 -0.135 0.000 1.076 216 T CA 0.988 63.108 62.100 0.034 0.000 1.135 216 T CB -0.552 68.486 68.868 0.283 0.000 0.890 216 T HN 0.491 nan 8.240 nan 0.000 0.480 217 H N -0.746 118.245 119.070 -0.132 0.000 2.806 217 H HA 0.716 5.272 4.556 -0.000 0.000 0.367 217 H C -1.448 173.786 175.328 -0.156 0.000 1.136 217 H CA -0.864 55.121 56.048 -0.105 0.000 1.178 217 H CB 2.270 32.016 29.762 -0.026 0.000 1.718 217 H HN 0.024 nan 8.280 nan 0.000 0.540 218 V N 3.482 123.343 119.914 -0.089 0.000 2.482 218 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 218 V C -0.648 175.275 176.094 -0.285 0.000 1.026 218 V CA -0.765 61.417 62.300 -0.198 0.000 0.856 218 V CB 1.444 33.138 31.823 -0.216 0.000 1.001 218 V HN 0.680 nan 8.190 nan 0.000 0.424 219 V N 1.391 121.134 119.914 -0.285 0.000 3.007 219 V HA 0.776 4.896 4.120 -0.000 0.000 0.311 219 V C -1.239 174.699 176.094 -0.260 0.000 1.120 219 V CA -0.837 61.277 62.300 -0.309 0.000 0.980 219 V CB 2.373 34.154 31.823 -0.071 0.000 1.033 219 V HN 0.428 nan 8.190 nan 0.000 0.429 220 F N 1.601 121.468 119.950 -0.139 0.000 2.422 220 F HA 0.573 5.100 4.527 -0.000 0.000 0.333 220 F C 1.295 176.988 175.800 -0.179 0.000 1.095 220 F CA -0.673 57.212 58.000 -0.192 0.000 1.038 220 F CB 0.648 39.535 39.000 -0.189 0.000 1.156 220 F HN 0.936 nan 8.300 nan 0.000 0.483 221 N N 1.439 120.126 118.700 -0.020 0.000 2.721 221 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 221 N C 1.009 176.509 175.510 -0.015 0.000 1.072 221 N CA 0.692 53.698 53.050 -0.073 0.000 0.710 221 N CB -0.716 37.711 38.487 -0.100 0.000 0.993 221 N HN 1.178 nan 8.380 nan 0.000 0.547 222 G N -2.100 106.710 108.800 0.016 0.000 2.199 222 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.254 222 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.254 222 G C -0.020 174.957 174.900 0.129 0.000 0.982 222 G CA 0.724 45.888 45.100 0.106 0.000 0.632 222 G HN 1.362 nan 8.290 nan 0.000 0.529 223 A N -1.203 121.646 122.820 0.049 0.000 2.605 223 A HA 0.765 5.085 4.320 -0.000 0.000 0.294 223 A C -0.145 177.425 177.584 -0.023 0.000 1.062 223 A CA 0.103 52.148 52.037 0.014 0.000 0.682 223 A CB 1.107 20.093 19.000 -0.023 0.000 1.278 223 A HN 1.461 nan 8.150 nan 0.000 0.410 224 V N 1.554 121.457 119.914 -0.018 0.000 2.644 224 V HA 0.354 4.474 4.120 -0.000 0.000 0.305 224 V C 1.731 177.790 176.094 -0.059 0.000 1.053 224 V CA 2.029 64.299 62.300 -0.050 0.000 1.186 224 V CB 0.274 32.090 31.823 -0.012 0.000 0.895 224 V HN 2.451 nan 8.190 nan 0.000 0.490 225 G N 3.934 112.678 108.800 -0.093 0.000 2.166 225 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 225 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 225 G C 1.031 175.878 174.900 -0.087 0.000 0.986 225 G CA 0.622 45.662 45.100 -0.100 0.000 0.683 225 G HN 1.437 nan 8.290 nan 0.000 0.527 226 A N -0.611 122.170 122.820 -0.065 0.000 1.978 226 A HA 0.249 4.569 4.320 -0.000 0.000 0.220 226 A C 1.750 179.288 177.584 -0.078 0.000 1.170 226 A CA 1.556 53.561 52.037 -0.053 0.000 0.636 226 A CB -0.114 18.865 19.000 -0.035 0.000 0.810 226 A HN 0.939 nan 8.150 nan 0.000 0.448 227 L N 1.300 122.461 121.223 -0.103 0.000 3.048 227 L HA 0.246 4.586 4.340 -0.000 0.000 0.234 227 L C 0.237 176.990 176.870 -0.194 0.000 1.318 227 L CA -0.141 54.600 54.840 -0.165 0.000 1.109 227 L CB -0.208 41.725 42.059 -0.210 0.000 1.480 227 L HN 0.454 nan 8.230 nan 0.000 0.495 228 T N -4.128 110.334 114.554 -0.154 0.000 2.838 228 T HA 0.814 5.164 4.350 -0.000 0.000 0.292 228 T C 0.571 175.266 174.700 -0.008 0.000 1.113 228 T CA 0.003 62.025 62.100 -0.131 0.000 1.008 228 T CB 2.419 71.137 68.868 -0.250 0.000 1.259 228 T HN 0.372 nan 8.240 nan 0.000 0.520 229 G N 2.109 110.957 108.800 0.080 0.000 2.583 229 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.292 229 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.292 229 G C 0.482 175.412 174.900 0.051 0.000 1.203 229 G CA 1.107 46.248 45.100 0.068 0.000 0.987 229 G HN 1.374 nan 8.290 nan 0.000 0.554 230 D N 0.511 120.935 120.400 0.040 0.000 2.371 230 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 230 D C 1.566 177.893 176.300 0.045 0.000 0.986 230 D CA 1.289 55.316 54.000 0.044 0.000 0.899 230 D CB 0.033 40.858 40.800 0.042 0.000 0.902 230 D HN 0.387 nan 8.370 nan 0.000 0.530 231 K N 0.275 120.687 120.400 0.021 0.000 2.399 231 K HA 0.369 4.689 4.320 -0.000 0.000 0.204 231 K C 0.451 177.000 176.600 -0.084 0.000 1.023 231 K CA -0.276 56.010 56.287 -0.002 0.000 1.127 231 K CB 0.680 33.172 32.500 -0.013 0.000 0.856 231 K HN 0.200 nan 8.250 nan 0.000 0.514 232 A N 1.426 124.208 122.820 -0.063 0.000 2.483 232 A HA 0.213 4.533 4.320 -0.000 0.000 0.238 232 A C 0.497 177.930 177.584 -0.253 0.000 1.070 232 A CA -0.055 51.907 52.037 -0.125 0.000 0.770 232 A CB 0.034 19.043 19.000 0.014 0.000 1.008 232 A HN 0.236 nan 8.150 nan 0.000 0.497 233 M N 1.363 120.613 119.600 -0.584 0.000 2.226 233 M HA 0.312 4.792 4.480 -0.000 0.000 0.324 233 M C 0.725 176.785 176.300 -0.400 0.000 1.112 233 M CA 0.480 55.245 55.300 -0.891 0.000 1.176 233 M CB 0.712 32.075 32.600 -2.061 0.000 1.430 233 M HN 0.867 nan 8.290 nan 0.000 0.462 234 T N -0.721 113.817 114.554 -0.028 0.000 2.893 234 T HA 0.921 5.271 4.350 -0.000 0.000 0.291 234 T C -0.851 173.974 174.700 0.208 0.000 1.028 234 T CA -0.881 61.296 62.100 0.128 0.000 0.995 234 T CB 2.036 70.982 68.868 0.130 0.000 1.051 234 T HN 0.868 nan 8.240 nan 0.000 0.470 235 A N 0.822 123.650 122.820 0.014 0.000 2.515 235 A HA 1.026 5.346 4.320 -0.000 0.000 0.299 235 A C -1.202 176.292 177.584 -0.151 0.000 1.179 235 A CA -0.702 51.257 52.037 -0.129 0.000 0.656 235 A CB 0.929 19.603 19.000 -0.544 0.000 1.306 235 A HN 1.820 nan 8.150 nan 0.000 0.459 236 A N -0.630 122.121 122.820 -0.115 0.000 2.469 236 A HA 0.693 5.013 4.320 -0.000 0.000 0.299 236 A C -0.527 177.063 177.584 0.009 0.000 1.098 236 A CA -0.486 51.530 52.037 -0.035 0.000 0.737 236 A CB 0.923 19.930 19.000 0.012 0.000 1.312 236 A HN 1.647 nan 8.150 nan 0.000 0.414 237 V N 1.394 121.341 119.914 0.055 0.000 2.644 237 V HA 0.349 4.469 4.120 -0.000 0.000 0.305 237 V C 1.649 177.777 176.094 0.056 0.000 1.053 237 V CA 2.193 64.544 62.300 0.086 0.000 1.186 237 V CB 0.137 32.006 31.823 0.077 0.000 0.895 237 V HN 2.217 nan 8.190 nan 0.000 0.490 238 G N 3.440 112.268 108.800 0.047 0.000 2.217 238 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 238 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 238 G C 0.202 175.117 174.900 0.025 0.000 0.990 238 G CA 0.296 45.408 45.100 0.019 0.000 0.627 238 G HN 0.769 nan 8.290 nan 0.000 0.522 239 E N 1.111 121.344 120.200 0.055 0.000 2.338 239 E HA 0.480 4.830 4.350 -0.000 0.000 0.272 239 E C 0.137 176.764 176.600 0.045 0.000 1.029 239 E CA -0.405 56.029 56.400 0.056 0.000 0.872 239 E CB 0.313 30.050 29.700 0.062 0.000 1.015 239 E HN 0.326 nan 8.360 nan 0.000 0.417 240 K N 2.987 123.375 120.400 -0.019 0.000 2.253 240 K HA 0.331 4.651 4.320 -0.000 0.000 0.277 240 K C -1.152 175.313 176.600 -0.224 0.000 1.053 240 K CA -0.613 55.558 56.287 -0.192 0.000 0.892 240 K CB 1.654 34.067 32.500 -0.146 0.000 1.102 240 K HN 0.202 nan 8.250 nan 0.000 0.469 241 V N 4.433 124.183 119.914 -0.274 0.000 2.540 241 V HA 0.289 4.409 4.120 -0.000 0.000 0.302 241 V C -0.758 175.188 176.094 -0.247 0.000 1.035 241 V CA -1.042 61.198 62.300 -0.100 0.000 0.873 241 V CB 1.633 33.592 31.823 0.225 0.000 0.992 241 V HN 0.567 nan 8.190 nan 0.000 0.428 242 L N 6.325 127.407 121.223 -0.236 0.000 2.275 242 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 242 L C -0.502 176.355 176.870 -0.022 0.000 1.046 242 L CA 0.285 55.030 54.840 -0.158 0.000 0.805 242 L CB 0.955 42.752 42.059 -0.437 0.000 1.193 242 L HN 0.539 nan 8.230 nan 0.000 0.426 243 I N 6.061 126.696 120.570 0.108 0.000 2.354 243 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 243 I C -0.616 175.631 176.117 0.218 0.000 1.007 243 I CA -0.761 60.629 61.300 0.150 0.000 1.167 243 I CB 1.541 39.610 38.000 0.116 0.000 1.320 243 I HN 0.221 nan 8.210 nan 0.000 0.458 244 V N 5.829 125.860 119.914 0.195 0.000 2.465 244 V HA 0.250 4.370 4.120 -0.000 0.000 0.279 244 V C -0.392 175.913 176.094 0.351 0.000 1.045 244 V CA -0.336 62.116 62.300 0.253 0.000 0.938 244 V CB 1.172 33.092 31.823 0.162 0.000 0.986 244 V HN 0.644 nan 8.190 nan 0.000 0.467 245 H N 2.664 121.888 119.070 0.257 0.000 2.667 245 H HA 0.669 5.225 4.556 0.000 0.000 0.353 245 H C -0.296 175.143 175.328 0.185 0.000 1.072 245 H CA -0.234 55.936 56.048 0.203 0.000 1.214 245 H CB 1.633 31.535 29.762 0.234 0.000 1.600 245 H HN 0.792 nan 8.280 nan 0.000 0.527 246 S N 4.486 120.388 115.700 0.337 0.000 2.599 246 S HA 0.470 4.940 4.470 -0.000 0.000 0.294 246 S C -1.167 173.543 174.600 0.184 0.000 1.094 246 S CA -0.955 57.393 58.200 0.247 0.000 0.931 246 S CB 2.480 65.810 63.200 0.218 0.000 1.093 246 S HN 0.615 nan 8.310 nan 0.000 0.488 247 Q N 0.462 120.320 119.800 0.097 0.000 2.406 247 Q HA 0.496 4.836 4.340 -0.000 0.000 0.244 247 Q C 0.000 175.998 176.000 -0.004 0.000 0.884 247 Q CA -0.329 55.496 55.803 0.037 0.000 0.813 247 Q CB 1.671 30.427 28.738 0.031 0.000 1.368 247 Q HN 0.976 nan 8.270 nan 0.000 0.439 248 A N 3.118 125.913 122.820 -0.041 0.000 2.169 248 A HA -0.019 4.301 4.320 -0.000 0.000 0.212 248 A C 1.181 178.713 177.584 -0.087 0.000 1.153 248 A CA 1.475 53.466 52.037 -0.077 0.000 0.756 248 A CB 0.159 19.079 19.000 -0.134 0.000 0.813 248 A HN 0.620 nan 8.150 nan 0.000 0.471 249 N N -1.725 116.943 118.700 -0.052 0.000 2.266 249 N HA 0.147 4.887 4.740 -0.000 0.000 0.217 249 N C 0.158 175.673 175.510 0.009 0.000 1.211 249 N CA 0.022 53.054 53.050 -0.029 0.000 0.881 249 N CB 0.528 39.008 38.487 -0.013 0.000 1.153 249 N HN 0.331 nan 8.380 nan 0.000 0.489 250 R N 0.139 120.641 120.500 0.003 0.000 2.643 250 R HA 0.243 4.583 4.340 -0.000 0.000 0.269 250 R C -1.524 174.758 176.300 -0.030 0.000 1.037 250 R CA -0.638 55.471 56.100 0.016 0.000 0.894 250 R CB 0.934 31.262 30.300 0.046 0.000 1.238 250 R HN 0.021 nan 8.270 nan 0.000 0.459 251 D N 1.173 121.553 120.400 -0.033 0.000 2.400 251 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 251 D C -0.129 176.071 176.300 -0.167 0.000 1.157 251 D CA 0.760 54.664 54.000 -0.161 0.000 0.889 251 D CB 1.443 42.239 40.800 -0.006 0.000 1.199 251 D HN 0.425 nan 8.370 nan 0.000 0.436 252 T N -0.521 113.831 114.554 -0.338 0.000 2.864 252 T HA 0.585 4.935 4.350 -0.000 0.000 0.299 252 T C -1.420 173.090 174.700 -0.317 0.000 1.166 252 T CA -1.010 60.948 62.100 -0.236 0.000 1.007 252 T CB 1.066 69.838 68.868 -0.161 0.000 1.219 252 T HN 0.517 nan 8.240 nan 0.000 0.506 253 R N 1.991 122.367 120.500 -0.207 0.000 2.629 253 R HA 0.410 4.750 4.340 -0.000 0.000 0.275 253 R C -3.213 172.851 176.300 -0.393 0.000 1.719 253 R CA -1.789 54.209 56.100 -0.169 0.000 1.472 253 R CB 0.756 31.102 30.300 0.077 0.000 1.237 253 R HN 0.313 nan 8.270 nan 0.000 0.589 254 P HA 0.036 nan 4.420 nan 0.000 0.268 254 P C -1.119 175.402 177.300 -1.298 0.000 1.205 254 P CA 0.143 62.590 63.100 -1.087 0.000 0.771 254 P CB 0.460 31.411 31.700 -1.248 0.000 0.858 255 H N 1.612 120.083 119.070 -0.998 0.000 3.026 255 H HA 0.494 5.050 4.556 -0.000 0.000 0.352 255 H C -1.673 173.479 175.328 -0.293 0.000 1.090 255 H CA -0.913 54.772 56.048 -0.605 0.000 1.268 255 H CB 0.795 30.457 29.762 -0.167 0.000 1.816 255 H HN 0.178 nan 8.280 nan 0.000 0.518 256 L N 6.901 127.953 121.223 -0.286 0.000 2.270 256 L HA 0.399 4.739 4.340 -0.000 0.000 0.286 256 L C -0.922 175.974 176.870 0.043 0.000 1.059 256 L CA -0.145 54.741 54.840 0.078 0.000 0.839 256 L CB -0.099 41.972 42.059 0.020 0.000 1.221 256 L HN 0.621 nan 8.230 nan 0.000 0.431 257 I N 6.524 127.318 120.570 0.374 0.000 2.581 257 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 257 I C 1.413 177.673 176.117 0.239 0.000 1.129 257 I CA 0.898 62.428 61.300 0.383 0.000 1.397 257 I CB 0.050 38.258 38.000 0.347 0.000 1.399 257 I HN 0.916 nan 8.210 nan 0.000 0.537 258 G N 4.090 112.962 108.800 0.119 0.000 2.194 258 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.236 258 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.236 258 G C 0.308 175.279 174.900 0.119 0.000 0.987 258 G CA -0.211 44.899 45.100 0.017 0.000 0.635 258 G HN 0.954 nan 8.290 nan 0.000 0.520 259 G N -1.325 107.462 108.800 -0.021 0.000 3.257 259 G HA2 0.762 4.722 3.960 -0.000 0.000 0.205 259 G HA3 0.762 4.722 3.960 -0.000 0.000 0.205 259 G C -0.815 173.487 174.900 -0.996 0.000 1.234 259 G CA -0.105 44.759 45.100 -0.394 0.000 0.918 259 G HN 0.640 nan 8.290 nan 0.000 0.602 260 H N -2.562 115.983 119.070 -0.875 0.000 2.960 260 H HA 0.551 5.107 4.556 0.000 0.000 0.323 260 H C -0.145 174.876 175.328 -0.512 0.000 1.326 260 H CA -0.196 55.580 56.048 -0.454 0.000 1.124 260 H CB 1.752 31.407 29.762 -0.180 0.000 1.853 260 H HN 0.788 nan 8.280 nan 0.000 0.536 261 G N 0.233 108.949 108.800 -0.139 0.000 2.504 261 G HA2 0.150 4.110 3.960 -0.000 0.000 0.326 261 G HA3 0.150 4.110 3.960 -0.000 0.000 0.326 261 G C -0.225 174.531 174.900 -0.240 0.000 1.073 261 G CA -0.375 44.447 45.100 -0.464 0.000 1.030 261 G HN 0.579 nan 8.290 nan 0.000 0.448 262 D N 1.230 121.605 120.400 -0.042 0.000 2.097 262 D HA -0.056 4.584 4.640 -0.000 0.000 0.195 262 D C -0.080 175.834 176.300 -0.643 0.000 0.989 262 D CA 1.560 55.418 54.000 -0.236 0.000 0.827 262 D CB 0.099 40.844 40.800 -0.092 0.000 0.966 262 D HN 0.507 nan 8.370 nan 0.000 0.456 263 Y N -0.823 119.358 120.300 -0.198 0.000 2.361 263 Y HA 0.486 5.036 4.550 -0.000 0.000 0.337 263 Y C -0.412 175.143 175.900 -0.575 0.000 0.965 263 Y CA -0.936 56.882 58.100 -0.470 0.000 1.091 263 Y CB 2.306 40.370 38.460 -0.659 0.000 1.182 263 Y HN -0.418 nan 8.280 nan 0.000 0.450 264 V N 2.786 122.391 119.914 -0.515 0.000 2.482 264 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 264 V C -0.989 174.906 176.094 -0.332 0.000 1.026 264 V CA -1.148 60.876 62.300 -0.461 0.000 0.856 264 V CB 1.396 32.838 31.823 -0.636 0.000 1.001 264 V HN 0.787 nan 8.190 nan 0.000 0.424 265 W N 4.165 125.474 121.300 0.015 0.000 2.247 265 W HA 0.323 4.983 4.660 0.000 0.000 0.394 265 W C 1.102 177.627 176.519 0.011 0.000 0.939 265 W CA -0.240 57.135 57.345 0.050 0.000 1.548 265 W CB 0.637 30.174 29.460 0.129 0.000 1.610 265 W HN 0.820 nan 8.180 nan 0.000 0.336 266 A N 1.837 124.746 122.820 0.148 0.000 1.969 266 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 266 A C 2.120 179.793 177.584 0.148 0.000 1.169 266 A CA 2.231 54.370 52.037 0.171 0.000 0.635 266 A CB -0.593 18.517 19.000 0.183 0.000 0.810 266 A HN 0.485 nan 8.150 nan 0.000 0.445 267 T N -4.462 110.161 114.554 0.115 0.000 3.088 267 T HA 0.350 4.700 4.350 -0.000 0.000 0.259 267 T C 1.492 176.165 174.700 -0.044 0.000 1.122 267 T CA 1.178 63.307 62.100 0.049 0.000 1.095 267 T CB -0.136 68.757 68.868 0.043 0.000 0.930 267 T HN 1.696 nan 8.240 nan 0.000 0.508 268 G N 1.351 110.138 108.800 -0.022 0.000 2.179 268 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 268 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 268 G C -0.068 174.498 174.900 -0.556 0.000 0.977 268 G CA 0.140 45.105 45.100 -0.224 0.000 0.641 268 G HN 0.624 nan 8.290 nan 0.000 0.533 269 K N 0.103 120.299 120.400 -0.339 0.000 2.265 269 K HA 0.568 4.888 4.320 -0.000 0.000 0.267 269 K C 0.658 177.161 176.600 -0.162 0.000 0.994 269 K CA -1.090 54.959 56.287 -0.396 0.000 0.860 269 K CB 0.861 33.241 32.500 -0.199 0.000 1.099 269 K HN 0.149 nan 8.250 nan 0.000 0.448 270 F N 0.695 120.576 119.950 -0.115 0.000 2.407 270 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 270 F C 1.454 177.301 175.800 0.078 0.000 1.097 270 F CA 0.288 58.192 58.000 -0.160 0.000 1.422 270 F CB 0.158 38.979 39.000 -0.298 0.000 1.067 270 F HN 0.431 nan 8.300 nan 0.000 0.539 271 N N -0.364 118.468 118.700 0.220 0.000 2.515 271 N HA -0.024 4.716 4.740 -0.000 0.000 0.185 271 N C 0.133 175.746 175.510 0.171 0.000 1.109 271 N CA 0.575 53.731 53.050 0.176 0.000 0.903 271 N CB -0.206 38.353 38.487 0.121 0.000 0.969 271 N HN -0.003 nan 8.380 nan 0.000 0.450 272 T N 3.300 117.974 114.554 0.200 0.000 2.728 272 T HA 0.288 4.638 4.350 -0.000 0.000 0.296 272 T C -2.469 172.380 174.700 0.249 0.000 0.940 272 T CA -1.306 60.901 62.100 0.179 0.000 1.013 272 T CB 1.706 70.659 68.868 0.141 0.000 0.912 272 T HN -0.028 nan 8.240 nan 0.000 0.484 273 P HA 0.135 nan 4.420 nan 0.000 0.266 273 P C -2.348 174.950 177.300 -0.003 0.000 1.195 273 P CA -1.136 62.033 63.100 0.115 0.000 0.768 273 P CB -0.293 31.441 31.700 0.057 0.000 0.838 274 P HA 0.113 nan 4.420 nan 0.000 0.275 274 P C -0.506 176.632 177.300 -0.270 0.000 1.228 274 P CA 0.021 62.802 63.100 -0.531 0.000 0.786 274 P CB 0.694 31.645 31.700 -1.248 0.000 0.927 275 D N 0.364 120.629 120.400 -0.225 0.000 2.357 275 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 275 D C 0.240 176.405 176.300 -0.224 0.000 1.153 275 D CA 0.151 54.056 54.000 -0.158 0.000 0.918 275 D CB 0.797 41.541 40.800 -0.095 0.000 1.181 275 D HN 0.188 nan 8.370 nan 0.000 0.435 276 V N -2.445 117.352 119.914 -0.195 0.000 3.001 276 V HA 0.446 4.566 4.120 -0.000 0.000 0.314 276 V C -0.426 175.534 176.094 -0.223 0.000 1.099 276 V CA -0.972 61.161 62.300 -0.280 0.000 0.989 276 V CB 2.079 33.724 31.823 -0.296 0.000 1.040 276 V HN 0.508 nan 8.190 nan 0.000 0.434 277 D N 0.226 120.465 120.400 -0.268 0.000 2.800 277 D HA -0.135 4.505 4.640 -0.000 0.000 0.232 277 D C 0.182 176.428 176.300 -0.091 0.000 1.137 277 D CA 1.012 54.889 54.000 -0.206 0.000 0.718 277 D CB -0.662 40.018 40.800 -0.199 0.000 1.084 277 D HN 0.802 nan 8.370 nan 0.000 0.432 278 Q N 0.153 119.922 119.800 -0.052 0.000 2.314 278 Q HA 0.124 4.464 4.340 -0.000 0.000 0.258 278 Q C 1.782 177.937 176.000 0.257 0.000 0.954 278 Q CA 0.198 56.059 55.803 0.096 0.000 0.890 278 Q CB 0.990 29.780 28.738 0.088 0.000 1.210 278 Q HN 0.587 nan 8.270 nan 0.000 0.410 279 E N 0.865 121.220 120.200 0.259 0.000 2.075 279 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 279 E C -0.304 176.420 176.600 0.206 0.000 0.969 279 E CA 0.612 57.145 56.400 0.222 0.000 0.815 279 E CB 0.357 30.183 29.700 0.209 0.000 0.776 279 E HN 0.361 nan 8.360 nan 0.000 0.457 280 T N 1.037 115.749 114.554 0.263 0.000 2.991 280 T HA 0.387 4.737 4.350 -0.000 0.000 0.303 280 T C -1.477 173.374 174.700 0.252 0.000 1.015 280 T CA -0.877 61.287 62.100 0.107 0.000 1.007 280 T CB 0.859 69.739 68.868 0.020 0.000 1.034 280 T HN 0.368 nan 8.240 nan 0.000 0.446 281 W N 2.198 123.533 121.300 0.057 0.000 2.594 281 W HA 0.882 5.542 4.660 -0.000 0.000 0.365 281 W C -1.267 175.334 176.519 0.137 0.000 1.196 281 W CA -1.451 55.943 57.345 0.081 0.000 1.258 281 W CB 0.666 30.159 29.460 0.055 0.000 1.405 281 W HN 0.515 nan 8.180 nan 0.000 0.640 282 F N 1.959 122.023 119.950 0.190 0.000 2.539 282 F HA 0.615 5.142 4.527 0.000 0.000 0.318 282 F C -1.251 174.603 175.800 0.090 0.000 1.135 282 F CA -1.640 56.396 58.000 0.059 0.000 0.915 282 F CB 1.016 40.044 39.000 0.045 0.000 1.176 282 F HN 0.257 nan 8.300 nan 0.000 0.440 283 I N 8.475 128.685 120.570 -0.600 0.000 2.411 283 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 283 I C -2.338 173.358 176.117 -0.702 0.000 1.012 283 I CA -2.090 58.961 61.300 -0.416 0.000 1.119 283 I CB 1.958 39.837 38.000 -0.201 0.000 1.261 283 I HN 0.364 nan 8.210 nan 0.000 0.448 284 P HA 0.113 nan 4.420 nan 0.000 0.274 284 P C 0.195 177.415 177.300 -0.134 0.000 1.231 284 P CA -0.121 62.809 63.100 -0.284 0.000 0.790 284 P CB 0.758 32.466 31.700 0.013 0.000 0.951 285 G N 0.493 109.247 108.800 -0.076 0.000 2.321 285 G HA2 0.280 4.240 3.960 -0.000 0.000 0.237 285 G HA3 0.280 4.240 3.960 -0.000 0.000 0.237 285 G C 1.000 175.918 174.900 0.030 0.000 1.282 285 G CA 0.370 45.458 45.100 -0.019 0.000 0.886 285 G HN 0.905 nan 8.290 nan 0.000 0.528 286 G N -0.321 108.512 108.800 0.056 0.000 2.131 286 G HA2 0.289 4.249 3.960 -0.000 0.000 0.223 286 G HA3 0.289 4.249 3.960 -0.000 0.000 0.223 286 G C 0.296 175.336 174.900 0.234 0.000 0.990 286 G CA 0.680 45.888 45.100 0.179 0.000 0.671 286 G HN 2.128 nan 8.290 nan 0.000 0.521 287 A N -1.241 121.645 122.820 0.110 0.000 2.594 287 A HA 1.105 5.424 4.320 -0.000 0.000 0.291 287 A C -0.106 177.508 177.584 0.049 0.000 1.105 287 A CA 0.267 52.359 52.037 0.091 0.000 0.694 287 A CB 1.278 20.302 19.000 0.041 0.000 1.291 287 A HN 2.079 nan 8.150 nan 0.000 0.410 288 A N -0.372 122.459 122.820 0.018 0.000 2.356 288 A HA 0.930 5.250 4.320 -0.000 0.000 0.323 288 A C 0.189 177.781 177.584 0.014 0.000 1.119 288 A CA -0.055 52.003 52.037 0.034 0.000 0.790 288 A CB 1.455 20.457 19.000 0.003 0.000 1.273 288 A HN 2.173 nan 8.150 nan 0.000 0.452 289 G N -1.094 107.775 108.800 0.115 0.000 2.730 289 G HA2 0.826 4.786 3.960 -0.000 0.000 0.289 289 G HA3 0.826 4.786 3.960 -0.000 0.000 0.289 289 G C -0.897 174.149 174.900 0.243 0.000 1.341 289 G CA -0.097 45.099 45.100 0.160 0.000 0.932 289 G HN 1.796 nan 8.290 nan 0.000 0.481 290 A N -1.082 121.922 122.820 0.306 0.000 2.488 290 A HA 0.919 5.239 4.320 -0.000 0.000 0.298 290 A C -0.482 177.338 177.584 0.393 0.000 1.044 290 A CA 0.014 52.276 52.037 0.375 0.000 0.693 290 A CB 1.590 20.828 19.000 0.396 0.000 1.272 290 A HN 2.155 nan 8.150 nan 0.000 0.402 291 A N 1.175 124.162 122.820 0.278 0.000 2.371 291 A HA 0.802 5.122 4.320 -0.000 0.000 0.311 291 A C -1.376 176.359 177.584 0.251 0.000 1.068 291 A CA -0.401 51.659 52.037 0.038 0.000 0.744 291 A CB 0.888 19.680 19.000 -0.348 0.000 1.239 291 A HN 1.500 nan 8.150 nan 0.000 0.435 292 F N 2.300 122.320 119.950 0.117 0.000 2.482 292 F HA 0.702 5.229 4.527 0.000 0.000 0.331 292 F C -1.303 174.604 175.800 0.178 0.000 1.115 292 F CA -0.693 57.436 58.000 0.215 0.000 0.955 292 F CB 1.464 40.674 39.000 0.350 0.000 1.136 292 F HN 0.594 nan 8.300 nan 0.000 0.452 293 Y N 3.471 123.699 120.300 -0.118 0.000 2.470 293 Y HA 0.452 5.002 4.550 -0.000 0.000 0.341 293 Y C -1.074 174.667 175.900 -0.265 0.000 1.021 293 Y CA -1.039 56.953 58.100 -0.180 0.000 1.025 293 Y CB 1.997 40.213 38.460 -0.408 0.000 1.266 293 Y HN 0.533 nan 8.280 nan 0.000 0.448 294 T N 7.164 121.293 114.554 -0.709 0.000 2.743 294 T HA 0.367 4.717 4.350 -0.000 0.000 0.292 294 T C -0.568 173.522 174.700 -1.017 0.000 0.972 294 T CA -0.214 61.545 62.100 -0.568 0.000 0.967 294 T CB -0.379 68.352 68.868 -0.228 0.000 0.926 294 T HN 0.359 nan 8.240 nan 0.000 0.459 295 F N 2.638 122.226 119.950 -0.603 0.000 2.563 295 F HA 0.125 4.652 4.527 0.000 0.000 0.363 295 F C 1.798 177.462 175.800 -0.227 0.000 1.123 295 F CA 0.229 57.987 58.000 -0.404 0.000 1.307 295 F CB 0.797 39.677 39.000 -0.201 0.000 1.115 295 F HN 0.476 nan 8.300 nan 0.000 0.592 296 Q N 1.044 120.882 119.800 0.063 0.000 2.211 296 Q HA 0.170 4.510 4.340 -0.000 0.000 0.242 296 Q C -0.336 175.697 176.000 0.055 0.000 0.825 296 Q CA 0.286 56.106 55.803 0.028 0.000 0.951 296 Q CB 1.151 29.875 28.738 -0.023 0.000 1.130 296 Q HN 0.607 nan 8.270 nan 0.000 0.496 297 Q N 1.150 121.074 119.800 0.207 0.000 2.372 297 Q HA 0.475 4.815 4.340 -0.000 0.000 0.273 297 Q C -2.498 173.734 176.000 0.387 0.000 1.078 297 Q CA -1.802 54.092 55.803 0.152 0.000 0.806 297 Q CB 2.937 31.686 28.738 0.019 0.000 1.332 297 Q HN -0.017 nan 8.270 nan 0.000 0.435 298 P HA 0.526 nan 4.420 nan 0.000 0.276 298 P C 0.060 177.611 177.300 0.418 0.000 1.261 298 P CA 0.295 63.611 63.100 0.361 0.000 0.800 298 P CB 1.136 33.011 31.700 0.292 0.000 1.066 299 G N -0.216 108.783 108.800 0.330 0.000 2.352 299 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.324 299 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.324 299 G C -1.431 173.632 174.900 0.273 0.000 1.249 299 G CA -0.746 44.493 45.100 0.232 0.000 1.053 299 G HN 0.455 nan 8.290 nan 0.000 0.492 300 I N 0.938 121.600 120.570 0.153 0.000 2.365 300 I HA 0.560 4.730 4.170 -0.000 0.000 0.291 300 I C -0.306 175.914 176.117 0.172 0.000 1.004 300 I CA -0.930 60.480 61.300 0.183 0.000 1.311 300 I CB 0.430 38.447 38.000 0.028 0.000 1.401 300 I HN 0.419 nan 8.210 nan 0.000 0.491 301 Y N 3.452 123.887 120.300 0.225 0.000 2.509 301 Y HA 0.704 5.254 4.550 -0.000 0.000 0.341 301 Y C 0.398 176.498 175.900 0.333 0.000 1.038 301 Y CA -1.124 57.149 58.100 0.288 0.000 1.089 301 Y CB 1.813 40.502 38.460 0.382 0.000 1.241 301 Y HN 0.622 nan 8.280 nan 0.000 0.468 302 A N 2.001 125.116 122.820 0.491 0.000 2.317 302 A HA 0.590 4.910 4.320 -0.000 0.000 0.327 302 A C -2.070 175.845 177.584 0.551 0.000 1.178 302 A CA -0.599 51.764 52.037 0.542 0.000 0.817 302 A CB 0.377 19.664 19.000 0.479 0.000 1.189 302 A HN 0.699 nan 8.150 nan 0.000 0.489 303 Y N 3.035 123.578 120.300 0.404 0.000 2.334 303 Y HA 0.536 5.086 4.550 -0.000 0.000 0.336 303 Y C -0.338 175.733 175.900 0.286 0.000 0.960 303 Y CA -0.634 57.654 58.100 0.313 0.000 1.164 303 Y CB 1.509 40.175 38.460 0.343 0.000 1.155 303 Y HN 0.856 nan 8.280 nan 0.000 0.478 304 V N 3.320 123.104 119.914 -0.216 0.000 3.040 304 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 304 V C -0.956 175.023 176.094 -0.191 0.000 1.115 304 V CA -1.200 61.028 62.300 -0.120 0.000 0.998 304 V CB 1.950 33.614 31.823 -0.265 0.000 1.042 304 V HN 0.838 nan 8.190 nan 0.000 0.433 305 N N 1.680 120.342 118.700 -0.062 0.000 2.442 305 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 305 N C 0.279 175.694 175.510 -0.158 0.000 1.138 305 N CA 0.125 53.105 53.050 -0.118 0.000 0.956 305 N CB 0.346 38.784 38.487 -0.082 0.000 1.067 305 N HN 0.967 nan 8.380 nan 0.000 0.474 306 H N 3.229 122.184 119.070 -0.192 0.000 2.645 306 H HA 0.060 4.616 4.556 0.000 0.000 0.300 306 H C -0.357 174.907 175.328 -0.107 0.000 1.065 306 H CA -0.053 55.895 56.048 -0.167 0.000 1.173 306 H CB -0.149 29.493 29.762 -0.200 0.000 1.383 306 H HN 0.526 nan 8.280 nan 0.000 0.566 307 N N 1.496 120.194 118.700 -0.003 0.000 2.415 307 N HA -0.012 4.728 4.740 -0.000 0.000 0.246 307 N C 1.057 176.512 175.510 -0.092 0.000 1.078 307 N CA -0.170 52.873 53.050 -0.012 0.000 0.942 307 N CB 0.474 38.955 38.487 -0.011 0.000 1.140 307 N HN 0.348 nan 8.380 nan 0.000 0.501 308 L N 3.841 125.016 121.223 -0.080 0.000 2.275 308 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 308 L C 1.921 178.796 176.870 0.008 0.000 1.119 308 L CA 0.677 55.478 54.840 -0.066 0.000 0.790 308 L CB -0.112 41.950 42.059 0.006 0.000 0.919 308 L HN 0.575 nan 8.230 nan 0.000 0.443 309 I N -0.210 120.351 120.570 -0.014 0.000 2.202 309 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 309 I C 2.419 178.492 176.117 -0.074 0.000 1.091 309 I CA 1.334 62.624 61.300 -0.017 0.000 1.368 309 I CB -0.322 37.668 38.000 -0.017 0.000 1.058 309 I HN 0.249 nan 8.210 nan 0.000 0.410 310 E N 1.151 121.286 120.200 -0.109 0.000 2.085 310 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 310 E C 2.358 178.799 176.600 -0.265 0.000 0.994 310 E CA 1.400 57.702 56.400 -0.163 0.000 0.801 310 E CB -0.239 29.375 29.700 -0.144 0.000 0.743 310 E HN 0.539 nan 8.360 nan 0.000 0.453 311 A N 0.535 123.143 122.820 -0.353 0.000 1.858 311 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 311 A C 1.782 178.975 177.584 -0.652 0.000 1.190 311 A CA 1.288 52.940 52.037 -0.641 0.000 0.617 311 A CB -0.509 17.899 19.000 -0.987 0.000 0.827 311 A HN 0.225 nan 8.150 nan 0.000 0.443 312 F N -1.562 118.314 119.950 -0.123 0.000 2.717 312 F HA 0.178 4.705 4.527 -0.000 0.000 0.297 312 F C 2.326 178.075 175.800 -0.084 0.000 1.113 312 F CA 0.196 58.141 58.000 -0.091 0.000 1.319 312 F CB 0.501 39.454 39.000 -0.079 0.000 1.097 312 F HN 0.102 nan 8.300 nan 0.000 0.595 313 E N 0.188 120.412 120.200 0.039 0.000 2.162 313 E HA 0.168 4.518 4.350 -0.000 0.000 0.193 313 E C 2.039 178.591 176.600 -0.080 0.000 0.953 313 E CA 0.698 57.091 56.400 -0.011 0.000 0.849 313 E CB 0.198 29.889 29.700 -0.015 0.000 0.810 313 E HN 0.365 nan 8.360 nan 0.000 0.470 314 L N -0.954 120.193 121.223 -0.127 0.000 2.554 314 L HA 0.288 4.628 4.340 -0.000 0.000 0.225 314 L C 1.327 178.084 176.870 -0.189 0.000 1.104 314 L CA 0.645 55.381 54.840 -0.174 0.000 0.866 314 L CB 0.445 42.405 42.059 -0.165 0.000 1.047 314 L HN 0.248 nan 8.230 nan 0.000 0.468 315 G N 0.053 108.721 108.800 -0.220 0.000 2.227 315 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.168 315 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.168 315 G C 0.407 175.036 174.900 -0.452 0.000 1.006 315 G CA -0.147 44.804 45.100 -0.249 0.000 0.684 315 G HN 0.289 nan 8.290 nan 0.000 0.489 316 A N 0.283 122.749 122.820 -0.589 0.000 3.126 316 A HA 0.867 5.187 4.320 -0.000 0.000 0.268 316 A C 0.617 177.667 177.584 -0.889 0.000 1.605 316 A CA 1.046 52.447 52.037 -1.060 0.000 1.305 316 A CB -0.575 17.948 19.000 -0.794 0.000 1.160 316 A HN 2.007 nan 8.150 nan 0.000 0.609 317 A N 0.472 122.924 122.820 -0.613 0.000 2.427 317 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 317 A C -0.188 177.436 177.584 0.067 0.000 1.036 317 A CA 0.183 52.129 52.037 -0.153 0.000 0.701 317 A CB 1.045 19.875 19.000 -0.283 0.000 1.250 317 A HN 1.653 nan 8.150 nan 0.000 0.412 318 A N 1.665 124.684 122.820 0.331 0.000 2.346 318 A HA 0.903 5.223 4.320 -0.000 0.000 0.313 318 A C -0.607 177.099 177.584 0.203 0.000 1.140 318 A CA -0.561 51.568 52.037 0.153 0.000 0.826 318 A CB 0.893 20.006 19.000 0.190 0.000 1.332 318 A HN 0.966 nan 8.150 nan 0.000 0.457 319 H N -1.236 117.884 119.070 0.082 0.000 2.622 319 H HA 0.578 5.134 4.556 -0.000 0.000 0.363 319 H C -1.686 173.634 175.328 -0.014 0.000 1.151 319 H CA -0.430 55.700 56.048 0.136 0.000 1.184 319 H CB 1.931 31.762 29.762 0.114 0.000 1.643 319 H HN 0.515 nan 8.280 nan 0.000 0.531 320 F N 1.311 121.410 119.950 0.248 0.000 2.469 320 F HA 0.355 4.882 4.527 0.000 0.000 0.332 320 F C -0.067 175.810 175.800 0.129 0.000 1.103 320 F CA -0.790 57.262 58.000 0.086 0.000 0.979 320 F CB 1.591 40.593 39.000 0.002 0.000 1.137 320 F HN 0.237 nan 8.300 nan 0.000 0.463 321 K N 2.854 123.377 120.400 0.206 0.000 2.235 321 K HA 0.661 4.981 4.320 -0.000 0.000 0.266 321 K C -1.380 175.287 176.600 0.112 0.000 0.980 321 K CA -0.654 55.732 56.287 0.166 0.000 0.849 321 K CB 2.008 34.572 32.500 0.106 0.000 1.098 321 K HN 0.299 nan 8.250 nan 0.000 0.445 322 V N 2.673 122.666 119.914 0.131 0.000 2.531 322 V HA 0.274 4.394 4.120 -0.000 0.000 0.301 322 V C 0.118 176.270 176.094 0.097 0.000 1.034 322 V CA -0.926 61.391 62.300 0.028 0.000 0.865 322 V CB 1.684 33.482 31.823 -0.042 0.000 0.995 322 V HN 0.934 nan 8.190 nan 0.000 0.424 323 T N 1.273 115.862 114.554 0.058 0.000 2.902 323 T HA 0.906 5.256 4.350 -0.000 0.000 0.280 323 T C 0.332 175.086 174.700 0.089 0.000 0.992 323 T CA 0.190 62.337 62.100 0.078 0.000 1.015 323 T CB 1.762 70.665 68.868 0.058 0.000 1.044 323 T HN 1.804 nan 8.240 nan 0.000 0.520 324 G N 0.725 109.585 108.800 0.100 0.000 2.331 324 G HA2 0.164 4.124 3.960 -0.000 0.000 0.402 324 G HA3 0.164 4.124 3.960 -0.000 0.000 0.402 324 G C -1.643 173.335 174.900 0.130 0.000 1.275 324 G CA -1.055 44.104 45.100 0.100 0.000 1.003 324 G HN 0.882 nan 8.290 nan 0.000 0.500 325 E N 0.019 120.290 120.200 0.118 0.000 2.227 325 E HA 0.293 4.643 4.350 -0.000 0.000 0.282 325 E C -0.105 176.600 176.600 0.176 0.000 1.015 325 E CA -0.707 55.778 56.400 0.141 0.000 0.823 325 E CB 1.737 31.494 29.700 0.095 0.000 1.081 325 E HN 0.517 nan 8.360 nan 0.000 0.396 326 W N 4.016 125.350 121.300 0.057 0.000 2.210 326 W HA 0.047 4.707 4.660 -0.000 0.000 0.330 326 W C -0.411 176.141 176.519 0.055 0.000 1.334 326 W CA 0.062 57.443 57.345 0.060 0.000 1.227 326 W CB 0.746 30.234 29.460 0.048 0.000 1.178 326 W HN 0.453 nan 8.180 nan 0.000 0.560 327 N N 4.584 122.820 118.700 -0.774 0.000 2.558 327 N HA 0.030 4.770 4.740 -0.000 0.000 0.242 327 N C 0.290 175.482 175.510 -0.530 0.000 0.979 327 N CA -0.070 52.695 53.050 -0.474 0.000 0.931 327 N CB 0.537 38.803 38.487 -0.368 0.000 1.122 327 N HN 0.386 nan 8.380 nan 0.000 0.508 328 D N 1.451 121.794 120.400 -0.095 0.000 2.312 328 D HA -0.131 4.509 4.640 -0.000 0.000 0.211 328 D C 0.753 177.077 176.300 0.040 0.000 0.964 328 D CA 0.564 54.632 54.000 0.114 0.000 0.877 328 D CB 0.494 41.427 40.800 0.222 0.000 0.924 328 D HN 0.604 nan 8.370 nan 0.000 0.515 329 D N 0.956 121.344 120.400 -0.020 0.000 2.097 329 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 329 D C 2.305 178.587 176.300 -0.030 0.000 0.989 329 D CA 0.674 54.665 54.000 -0.015 0.000 0.827 329 D CB -0.119 40.667 40.800 -0.024 0.000 0.966 329 D HN 0.156 nan 8.370 nan 0.000 0.456 330 L N -1.115 120.054 121.223 -0.091 0.000 2.056 330 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 330 L C 1.289 178.137 176.870 -0.036 0.000 1.078 330 L CA 0.569 55.359 54.840 -0.084 0.000 0.749 330 L CB -0.081 41.886 42.059 -0.153 0.000 0.901 330 L HN 0.169 nan 8.230 nan 0.000 0.433 331 M N -1.328 118.253 119.600 -0.032 0.000 2.325 331 M HA 0.303 4.783 4.480 -0.000 0.000 0.285 331 M C -1.451 175.066 176.300 0.361 0.000 1.119 331 M CA -0.127 55.266 55.300 0.153 0.000 0.959 331 M CB 2.336 35.066 32.600 0.217 0.000 1.737 331 M HN -0.252 nan 8.290 nan 0.000 0.486 332 T N 1.520 116.246 114.554 0.286 0.000 2.956 332 T HA 0.396 4.746 4.350 -0.000 0.000 0.312 332 T C -1.367 173.427 174.700 0.157 0.000 1.151 332 T CA -0.359 61.911 62.100 0.283 0.000 1.024 332 T CB 1.873 70.871 68.868 0.216 0.000 1.140 332 T HN 0.666 nan 8.240 nan 0.000 0.473 333 S N 3.392 119.148 115.700 0.093 0.000 2.494 333 S HA 0.242 4.712 4.470 -0.000 0.000 0.312 333 S C 1.492 176.112 174.600 0.033 0.000 1.121 333 S CA -0.641 57.581 58.200 0.036 0.000 1.068 333 S CB -0.363 62.823 63.200 -0.022 0.000 1.141 333 S HN 0.548 nan 8.310 nan 0.000 0.527 334 V N 5.014 124.951 119.914 0.040 0.000 2.343 334 V HA 0.029 4.149 4.120 -0.000 0.000 0.247 334 V C 0.748 176.852 176.094 0.018 0.000 1.051 334 V CA 1.219 63.539 62.300 0.032 0.000 1.036 334 V CB -0.466 31.377 31.823 0.033 0.000 0.654 334 V HN 0.740 nan 8.190 nan 0.000 0.451 335 L N 0.004 121.234 121.223 0.012 0.000 2.441 335 L HA 0.768 5.108 4.340 -0.000 0.000 0.270 335 L C -0.095 176.772 176.870 -0.004 0.000 0.973 335 L CA -0.429 54.413 54.840 0.003 0.000 0.842 335 L CB 1.115 43.176 42.059 0.004 0.000 1.239 335 L HN 0.032 nan 8.230 nan 0.000 0.406 336 A N 5.665 128.477 122.820 -0.013 0.000 2.425 336 A HA 0.602 4.922 4.320 -0.000 0.000 0.242 336 A C -2.231 175.342 177.584 -0.019 0.000 1.077 336 A CA -0.974 51.049 52.037 -0.023 0.000 0.781 336 A CB -0.732 18.249 19.000 -0.032 0.000 1.020 336 A HN 0.667 nan 8.150 nan 0.000 0.494 337 P HA 0.053 nan 4.420 nan 0.000 0.257 337 P C -0.361 176.928 177.300 -0.017 0.000 1.162 337 P CA 1.081 64.169 63.100 -0.019 0.000 0.762 337 P CB 0.187 31.872 31.700 -0.024 0.000 0.753 338 S N 1.405 117.097 115.700 -0.013 0.000 2.565 338 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 338 S C -0.124 174.471 174.600 -0.009 0.000 1.153 338 S CA -0.867 57.327 58.200 -0.012 0.000 0.835 338 S CB 1.054 64.248 63.200 -0.010 0.000 1.122 338 S HN 0.476 nan 8.310 nan 0.000 0.462 339 G N 2.071 110.866 108.800 -0.009 0.000 2.305 339 G HA2 0.402 4.362 3.960 -0.000 0.000 0.243 339 G HA3 0.402 4.362 3.960 -0.000 0.000 0.243 339 G C 0.578 175.475 174.900 -0.006 0.000 1.288 339 G CA 0.343 45.438 45.100 -0.008 0.000 0.901 339 G HN 1.192 nan 8.290 nan 0.000 0.516 340 T N 0.000 114.551 114.554 -0.006 0.000 3.816 340 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 340 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 340 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658