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 2ppf_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNINFHAAT 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 VLAPSG 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 0.000 177.602 177.584 0.030 0.000 1.274 4 A CA 0.000 52.063 52.037 0.043 0.000 0.836 4 A CB 0.000 19.040 19.000 0.067 0.000 0.831 5 T N -0.153 114.410 114.554 0.014 0.000 2.766 5 T HA 0.564 4.916 4.350 0.003 0.000 0.295 5 T C 1.560 176.257 174.700 -0.005 0.000 1.024 5 T CA 0.447 62.550 62.100 0.005 0.000 1.018 5 T CB 1.113 69.981 68.868 0.000 0.000 1.002 5 T HN 2.040 nan 8.240 nan 0.000 0.532 6 A N 1.240 124.054 122.820 -0.011 0.000 1.908 6 A HA 0.130 4.452 4.320 0.003 0.000 0.218 6 A C 2.683 180.246 177.584 -0.035 0.000 1.181 6 A CA 2.012 54.035 52.037 -0.024 0.000 0.627 6 A CB -1.593 17.395 19.000 -0.020 0.000 0.818 6 A HN 1.288 nan 8.150 nan 0.000 0.445 7 A N -0.464 122.340 122.820 -0.027 0.000 1.930 7 A HA -0.139 4.183 4.320 0.003 0.000 0.217 7 A C 1.898 179.461 177.584 -0.035 0.000 1.175 7 A CA 1.618 53.636 52.037 -0.031 0.000 0.627 7 A CB -0.490 18.497 19.000 -0.022 0.000 0.815 7 A HN 0.641 nan 8.150 nan 0.000 0.443 8 E N -0.249 119.935 120.200 -0.027 0.000 2.077 8 E HA -0.168 4.184 4.350 0.003 0.000 0.193 8 E C 1.834 178.408 176.600 -0.044 0.000 0.989 8 E CA 1.384 57.770 56.400 -0.023 0.000 0.800 8 E CB -0.291 29.406 29.700 -0.005 0.000 0.746 8 E HN 0.720 nan 8.360 nan 0.000 0.452 9 I N 0.929 121.460 120.570 -0.065 0.000 2.202 9 I HA -0.245 3.927 4.170 0.003 0.000 0.242 9 I C 2.502 178.514 176.117 -0.174 0.000 1.091 9 I CA 0.946 62.156 61.300 -0.150 0.000 1.368 9 I CB -0.293 37.599 38.000 -0.179 0.000 1.058 9 I HN 0.077 nan 8.210 nan 0.000 0.410 10 A N 0.646 123.393 122.820 -0.121 0.000 2.019 10 A HA -0.081 4.241 4.320 0.003 0.000 0.219 10 A C 2.398 179.929 177.584 -0.089 0.000 1.164 10 A CA 1.726 53.699 52.037 -0.106 0.000 0.644 10 A CB -0.639 18.316 19.000 -0.075 0.000 0.805 10 A HN 0.443 nan 8.150 nan 0.000 0.449 11 A N -0.752 122.024 122.820 -0.073 0.000 2.169 11 A HA 0.400 4.722 4.320 0.003 0.000 0.212 11 A C 0.918 178.468 177.584 -0.057 0.000 1.153 11 A CA -0.209 51.795 52.037 -0.056 0.000 0.756 11 A CB -0.383 18.594 19.000 -0.040 0.000 0.813 11 A HN 0.440 nan 8.150 nan 0.000 0.471 12 L N 1.051 122.230 121.223 -0.074 0.000 2.483 12 L HA 0.162 4.504 4.340 0.003 0.000 0.276 12 L C -2.129 174.704 176.870 -0.063 0.000 1.213 12 L CA -1.635 53.169 54.840 -0.060 0.000 0.843 12 L CB 0.027 42.044 42.059 -0.070 0.000 1.107 12 L HN 0.086 nan 8.230 nan 0.000 0.487 13 P HA 0.188 nan 4.420 nan 0.000 0.271 13 P C -0.987 176.275 177.300 -0.062 0.000 1.218 13 P CA -0.332 62.738 63.100 -0.050 0.000 0.780 13 P CB 0.597 32.274 31.700 -0.039 0.000 0.901 14 R N 1.560 122.017 120.500 -0.071 0.000 2.393 14 R HA 0.463 4.805 4.340 0.003 0.000 0.310 14 R C -0.216 176.029 176.300 -0.092 0.000 0.968 14 R CA -0.410 55.638 56.100 -0.087 0.000 0.867 14 R CB 1.015 31.261 30.300 -0.090 0.000 1.124 14 R HN 0.434 nan 8.270 nan 0.000 0.450 15 Q N 2.535 122.263 119.800 -0.119 0.000 2.292 15 Q HA 0.327 4.669 4.340 0.003 0.000 0.270 15 Q C -1.089 174.787 176.000 -0.207 0.000 1.024 15 Q CA -0.732 54.992 55.803 -0.133 0.000 0.768 15 Q CB 1.363 30.035 28.738 -0.111 0.000 1.250 15 Q HN 0.404 nan 8.270 nan 0.000 0.447 16 K N 1.923 122.213 120.400 -0.184 0.000 2.249 16 K HA 0.456 4.778 4.320 0.003 0.000 0.280 16 K C -0.931 175.510 176.600 -0.265 0.000 1.033 16 K CA -0.389 55.760 56.287 -0.230 0.000 0.946 16 K CB 1.549 33.964 32.500 -0.142 0.000 1.005 16 K HN 0.321 nan 8.250 nan 0.000 0.469 17 V N 2.812 122.484 119.914 -0.402 0.000 2.656 17 V HA 0.171 4.293 4.120 0.003 0.000 0.307 17 V C -0.510 175.466 176.094 -0.196 0.000 1.051 17 V CA -0.945 61.139 62.300 -0.360 0.000 0.893 17 V CB 1.859 33.305 31.823 -0.628 0.000 0.999 17 V HN 0.729 nan 8.190 nan 0.000 0.426 18 E N 3.904 124.055 120.200 -0.080 0.000 2.229 18 E HA 0.482 4.834 4.350 0.003 0.000 0.283 18 E C -0.883 175.766 176.600 0.080 0.000 1.030 18 E CA -0.384 56.026 56.400 0.016 0.000 0.836 18 E CB 1.569 31.285 29.700 0.028 0.000 1.068 18 E HN 0.454 nan 8.360 nan 0.000 0.401 19 L N 2.811 124.117 121.223 0.139 0.000 2.439 19 L HA 0.364 4.706 4.340 0.003 0.000 0.261 19 L C 0.116 177.101 176.870 0.192 0.000 1.153 19 L CA -0.624 54.337 54.840 0.201 0.000 0.808 19 L CB 0.826 43.002 42.059 0.195 0.000 1.126 19 L HN 0.359 nan 8.230 nan 0.000 0.460 20 V N -2.521 117.535 119.914 0.237 0.000 3.074 20 V HA 0.543 4.665 4.120 0.003 0.000 0.314 20 V C -0.855 175.377 176.094 0.229 0.000 1.117 20 V CA -1.082 61.341 62.300 0.206 0.000 1.014 20 V CB 1.984 33.929 31.823 0.203 0.000 1.057 20 V HN 0.528 nan 8.190 nan 0.000 0.438 21 D N 2.461 122.993 120.400 0.219 0.000 2.345 21 D HA 0.416 5.058 4.640 0.003 0.000 0.247 21 D C -2.553 173.915 176.300 0.280 0.000 1.108 21 D CA -1.234 52.901 54.000 0.224 0.000 0.894 21 D CB 1.179 42.090 40.800 0.184 0.000 1.203 21 D HN 0.486 nan 8.370 nan 0.000 0.430 22 P HA 0.052 nan 4.420 nan 0.000 0.268 22 P C -1.857 175.463 177.300 0.033 0.000 1.208 22 P CA -0.833 62.338 63.100 0.118 0.000 0.777 22 P CB 0.168 31.872 31.700 0.007 0.000 0.875 23 P HA 0.067 nan 4.420 nan 0.000 0.253 23 P C -0.278 176.938 177.300 -0.140 0.000 1.260 23 P CA 0.261 63.227 63.100 -0.224 0.000 0.800 23 P CB 0.081 31.544 31.700 -0.394 0.000 1.162 24 F N 0.048 120.098 119.950 0.167 0.000 2.403 24 F HA 0.262 4.791 4.527 0.003 0.000 0.320 24 F C 1.099 176.970 175.800 0.118 0.000 1.176 24 F CA -0.430 57.647 58.000 0.128 0.000 1.206 24 F CB 0.531 39.594 39.000 0.105 0.000 1.235 24 F HN -0.354 nan 8.300 nan 0.000 0.565 25 V N 0.563 120.639 119.914 0.270 0.000 2.709 25 V HA 0.191 4.313 4.120 0.003 0.000 0.308 25 V C -0.142 176.057 176.094 0.174 0.000 1.062 25 V CA -1.100 61.289 62.300 0.149 0.000 0.901 25 V CB 1.533 33.383 31.823 0.044 0.000 1.003 25 V HN 0.809 nan 8.190 nan 0.000 0.425 26 H N 2.975 122.178 119.070 0.222 0.000 2.929 26 H HA 0.413 4.971 4.556 0.003 0.000 0.358 26 H C 0.224 175.736 175.328 0.306 0.000 1.111 26 H CA 0.079 56.263 56.048 0.227 0.000 1.409 26 H CB 0.907 30.804 29.762 0.225 0.000 1.373 26 H HN 0.802 nan 8.280 nan 0.000 0.610 27 A N 3.763 126.810 122.820 0.378 0.000 2.540 27 A HA 0.184 4.506 4.320 0.003 0.000 0.239 27 A C 0.136 177.955 177.584 0.391 0.000 1.061 27 A CA 0.341 52.530 52.037 0.254 0.000 0.758 27 A CB -0.281 18.809 19.000 0.151 0.000 0.991 27 A HN 1.037 nan 8.150 nan 0.000 0.502 28 H N -0.283 118.869 119.070 0.137 0.000 2.948 28 H HA 0.677 5.235 4.556 0.004 0.000 0.315 28 H C -1.224 174.170 175.328 0.110 0.000 1.360 28 H CA -0.248 55.892 56.048 0.154 0.000 1.125 28 H CB 0.889 30.717 29.762 0.111 0.000 1.844 28 H HN 0.584 nan 8.280 nan 0.000 0.529 29 S N -0.455 115.370 115.700 0.207 0.000 2.501 29 S HA 0.184 4.656 4.470 0.003 0.000 0.301 29 S C 0.754 175.501 174.600 0.244 0.000 1.096 29 S CA -0.477 57.778 58.200 0.092 0.000 1.063 29 S CB 1.766 65.004 63.200 0.064 0.000 1.042 29 S HN 0.668 nan 8.310 nan 0.000 0.494 30 Q N 1.829 121.664 119.800 0.057 0.000 2.020 30 Q HA 0.051 4.393 4.340 0.003 0.000 0.198 30 Q C 0.169 176.278 176.000 0.181 0.000 0.974 30 Q CA 1.008 56.860 55.803 0.081 0.000 0.829 30 Q CB -0.036 28.566 28.738 -0.227 0.000 0.894 30 Q HN 0.561 nan 8.270 nan 0.000 0.433 31 V N 1.755 121.680 119.914 0.018 0.000 2.530 31 V HA 0.232 4.354 4.120 0.003 0.000 0.282 31 V C 0.087 176.062 176.094 -0.198 0.000 1.048 31 V CA -0.603 61.669 62.300 -0.047 0.000 0.997 31 V CB 0.910 32.693 31.823 -0.067 0.000 0.987 31 V HN 0.280 nan 8.190 nan 0.000 0.477 32 A N 4.535 127.074 122.820 -0.468 0.000 2.540 32 A HA 0.187 4.509 4.320 0.003 0.000 0.239 32 A C 0.348 177.754 177.584 -0.296 0.000 1.061 32 A CA -0.034 51.567 52.037 -0.726 0.000 0.758 32 A CB -0.125 18.515 19.000 -0.600 0.000 0.991 32 A HN 0.889 nan 8.150 nan 0.000 0.502 33 E N 1.499 121.569 120.200 -0.217 0.000 2.046 33 E HA 0.476 4.828 4.350 0.003 0.000 0.279 33 E C 0.753 177.303 176.600 -0.084 0.000 0.989 33 E CA 0.552 56.888 56.400 -0.106 0.000 0.798 33 E CB 0.788 30.453 29.700 -0.059 0.000 1.086 33 E HN 1.327 nan 8.360 nan 0.000 0.399 34 G N 2.433 111.190 108.800 -0.072 0.000 2.681 34 G HA2 -0.182 3.780 3.960 0.003 0.000 0.220 34 G HA3 -0.182 3.780 3.960 0.003 0.000 0.220 34 G C 0.347 175.217 174.900 -0.050 0.000 1.353 34 G CA -0.767 44.303 45.100 -0.051 0.000 0.872 34 G HN 0.704 nan 8.290 nan 0.000 0.557 35 G N -0.249 108.532 108.800 -0.030 0.000 2.563 35 G HA2 0.683 4.645 3.960 0.003 0.000 0.283 35 G HA3 0.683 4.645 3.960 0.003 0.000 0.283 35 G C -2.188 172.709 174.900 -0.005 0.000 1.309 35 G CA -0.271 44.818 45.100 -0.018 0.000 1.022 35 G HN 0.709 nan 8.290 nan 0.000 0.501 36 P HA 0.183 nan 4.420 nan 0.000 0.265 36 P C -0.492 176.844 177.300 0.059 0.000 1.187 36 P CA 0.477 63.606 63.100 0.049 0.000 0.766 36 P CB 0.532 32.282 31.700 0.084 0.000 0.820 37 K N 0.673 121.116 120.400 0.073 0.000 2.480 37 K HA 0.541 4.863 4.320 0.003 0.000 0.258 37 K C -1.254 175.394 176.600 0.079 0.000 0.990 37 K CA -1.112 55.201 56.287 0.044 0.000 0.857 37 K CB 1.992 34.495 32.500 0.007 0.000 1.384 37 K HN -0.000 nan 8.250 nan 0.000 0.446 38 V N 2.492 122.408 119.914 0.005 0.000 2.348 38 V HA 0.166 4.288 4.120 0.003 0.000 0.270 38 V C -0.406 175.636 176.094 -0.085 0.000 1.037 38 V CA -0.742 61.545 62.300 -0.022 0.000 0.872 38 V CB 1.086 32.841 31.823 -0.113 0.000 1.002 38 V HN 0.413 nan 8.190 nan 0.000 0.464 39 V N 5.438 125.289 119.914 -0.106 0.000 2.383 39 V HA 0.339 4.461 4.120 0.003 0.000 0.275 39 V C 0.220 176.100 176.094 -0.356 0.000 1.036 39 V CA -0.604 61.553 62.300 -0.239 0.000 0.889 39 V CB 1.258 32.971 31.823 -0.184 0.000 0.985 39 V HN 0.884 nan 8.190 nan 0.000 0.459 40 E N 4.636 124.561 120.200 -0.459 0.000 2.156 40 E HA 0.599 4.951 4.350 0.003 0.000 0.279 40 E C -1.332 174.926 176.600 -0.569 0.000 0.965 40 E CA -0.215 55.971 56.400 -0.356 0.000 0.789 40 E CB 1.579 31.154 29.700 -0.209 0.000 1.098 40 E HN 0.537 nan 8.360 nan 0.000 0.397 41 F N 0.531 120.436 119.950 -0.075 0.000 2.577 41 F HA 0.466 4.995 4.527 0.003 0.000 0.318 41 F C 0.264 176.047 175.800 -0.028 0.000 1.065 41 F CA -0.748 57.215 58.000 -0.062 0.000 0.929 41 F CB 2.402 41.364 39.000 -0.065 0.000 1.237 41 F HN 0.163 nan 8.300 nan 0.000 0.468 42 T N 3.155 117.823 114.554 0.191 0.000 2.861 42 T HA 0.648 5.000 4.350 0.003 0.000 0.287 42 T C -0.674 174.103 174.700 0.128 0.000 1.003 42 T CA -0.672 61.503 62.100 0.125 0.000 0.977 42 T CB 1.316 70.231 68.868 0.078 0.000 0.996 42 T HN 0.392 nan 8.240 nan 0.000 0.448 43 M N 2.648 122.319 119.600 0.118 0.000 2.393 43 M HA 0.517 4.999 4.480 0.003 0.000 0.299 43 M C -1.134 175.246 176.300 0.134 0.000 1.103 43 M CA -1.022 54.357 55.300 0.132 0.000 0.910 43 M CB 2.576 35.263 32.600 0.146 0.000 1.659 43 M HN 0.249 nan 8.290 nan 0.000 0.445 44 V N 3.886 123.870 119.914 0.116 0.000 2.427 44 V HA 0.465 4.587 4.120 0.003 0.000 0.286 44 V C -0.073 176.062 176.094 0.068 0.000 1.034 44 V CA -0.645 61.706 62.300 0.085 0.000 0.893 44 V CB 1.717 33.578 31.823 0.063 0.000 0.982 44 V HN 0.692 nan 8.190 nan 0.000 0.452 45 I N 4.259 124.839 120.570 0.016 0.000 2.395 45 I HA 0.307 4.479 4.170 0.003 0.000 0.289 45 I C 0.339 176.396 176.117 -0.100 0.000 1.023 45 I CA 0.102 61.334 61.300 -0.114 0.000 1.350 45 I CB 0.681 38.521 38.000 -0.267 0.000 1.409 45 I HN 0.642 nan 8.210 nan 0.000 0.507 46 E N 6.050 126.181 120.200 -0.116 0.000 2.176 46 E HA 0.338 4.690 4.350 0.003 0.000 0.267 46 E C -1.107 175.435 176.600 -0.098 0.000 0.893 46 E CA -0.668 55.690 56.400 -0.071 0.000 0.761 46 E CB 1.745 31.426 29.700 -0.031 0.000 1.133 46 E HN 0.497 nan 8.360 nan 0.000 0.409 47 E N 3.579 123.749 120.200 -0.050 0.000 2.115 47 E HA 0.237 4.589 4.350 0.003 0.000 0.282 47 E C -0.695 175.903 176.600 -0.002 0.000 0.987 47 E CA -0.406 55.978 56.400 -0.027 0.000 0.797 47 E CB 0.918 30.636 29.700 0.029 0.000 1.086 47 E HN 0.340 nan 8.360 nan 0.000 0.397 48 K N 1.543 121.931 120.400 -0.019 0.000 2.568 48 K HA 0.403 4.725 4.320 0.003 0.000 0.273 48 K C -1.044 175.499 176.600 -0.095 0.000 0.951 48 K CA -1.099 55.168 56.287 -0.032 0.000 0.854 48 K CB 1.510 33.989 32.500 -0.035 0.000 1.424 48 K HN 0.036 nan 8.250 nan 0.000 0.427 49 K N 2.399 122.706 120.400 -0.155 0.000 2.368 49 K HA 0.275 4.597 4.320 0.003 0.000 0.282 49 K C 0.061 176.549 176.600 -0.186 0.000 1.035 49 K CA -0.301 55.823 56.287 -0.271 0.000 0.973 49 K CB 0.290 32.605 32.500 -0.308 0.000 0.957 49 K HN 0.597 nan 8.250 nan 0.000 0.474 50 I N -1.148 119.295 120.570 -0.212 0.000 2.740 50 I HA 0.465 4.637 4.170 0.003 0.000 0.303 50 I C -0.588 175.400 176.117 -0.215 0.000 1.044 50 I CA -1.336 59.859 61.300 -0.176 0.000 1.064 50 I CB 1.852 39.764 38.000 -0.148 0.000 1.249 50 I HN 0.082 nan 8.210 nan 0.000 0.433 51 V N 5.171 124.984 119.914 -0.169 0.000 2.427 51 V HA 0.292 4.414 4.120 0.003 0.000 0.286 51 V C 0.881 176.863 176.094 -0.187 0.000 1.034 51 V CA -0.323 61.871 62.300 -0.176 0.000 0.893 51 V CB 1.417 33.171 31.823 -0.116 0.000 0.982 51 V HN 0.837 nan 8.190 nan 0.000 0.452 52 I N 0.242 120.657 120.570 -0.259 0.000 4.139 52 I HA 0.459 4.631 4.170 0.003 0.000 0.335 52 I C 0.137 176.160 176.117 -0.156 0.000 1.327 52 I CA -0.087 61.060 61.300 -0.255 0.000 1.112 52 I CB 0.655 38.368 38.000 -0.479 0.000 1.058 52 I HN 0.666 nan 8.210 nan 0.000 0.396 53 D N -0.249 120.078 120.400 -0.121 0.000 2.752 53 D HA 0.116 4.758 4.640 0.003 0.000 0.313 53 D C -0.081 176.205 176.300 -0.023 0.000 1.225 53 D CA -0.217 53.766 54.000 -0.029 0.000 0.976 53 D CB 0.338 41.173 40.800 0.060 0.000 1.443 53 D HN 0.029 nan 8.370 nan 0.000 0.515 54 D N -1.051 119.351 120.400 0.003 0.000 2.363 54 D HA 0.124 4.766 4.640 0.003 0.000 0.226 54 D C 1.075 177.383 176.300 0.013 0.000 1.020 54 D CA 0.524 54.526 54.000 0.004 0.000 0.892 54 D CB -0.280 40.525 40.800 0.009 0.000 0.900 54 D HN 0.442 nan 8.370 nan 0.000 0.531 55 A N -0.365 122.470 122.820 0.026 0.000 2.430 55 A HA 0.605 4.927 4.320 0.003 0.000 0.243 55 A C 1.796 179.396 177.584 0.025 0.000 1.254 55 A CA 0.143 52.207 52.037 0.044 0.000 0.914 55 A CB -0.349 18.712 19.000 0.102 0.000 0.998 55 A HN 0.477 nan 8.150 nan 0.000 0.515 56 G N -0.342 108.452 108.800 -0.011 0.000 2.143 56 G HA2 -0.239 3.723 3.960 0.003 0.000 0.248 56 G HA3 -0.239 3.723 3.960 0.003 0.000 0.248 56 G C 0.319 175.183 174.900 -0.060 0.000 0.991 56 G CA 0.429 45.508 45.100 -0.034 0.000 0.689 56 G HN 0.607 nan 8.290 nan 0.000 0.522 57 T N 1.276 115.776 114.554 -0.091 0.000 2.888 57 T HA 0.403 4.755 4.350 0.003 0.000 0.301 57 T C 0.419 174.968 174.700 -0.251 0.000 1.001 57 T CA 0.478 62.471 62.100 -0.177 0.000 1.147 57 T CB 1.101 69.743 68.868 -0.377 0.000 0.931 57 T HN 0.473 nan 8.240 nan 0.000 0.541 58 E N 1.581 121.656 120.200 -0.208 0.000 2.214 58 E HA 0.577 4.929 4.350 0.003 0.000 0.274 58 E C -0.890 175.541 176.600 -0.282 0.000 0.977 58 E CA -0.850 55.409 56.400 -0.235 0.000 0.827 58 E CB 1.833 31.433 29.700 -0.167 0.000 1.130 58 E HN 0.242 nan 8.360 nan 0.000 0.394 59 V N 2.556 122.250 119.914 -0.366 0.000 2.656 59 V HA 0.111 4.233 4.120 0.003 0.000 0.307 59 V C -0.438 175.493 176.094 -0.272 0.000 1.051 59 V CA -0.817 61.272 62.300 -0.351 0.000 0.893 59 V CB 1.730 33.127 31.823 -0.710 0.000 0.999 59 V HN 0.705 nan 8.190 nan 0.000 0.426 60 H N 3.785 122.792 119.070 -0.105 0.000 3.205 60 H HA 0.349 4.907 4.556 0.003 0.000 0.262 60 H C 0.529 175.776 175.328 -0.135 0.000 1.333 60 H CA 0.179 56.176 56.048 -0.083 0.000 1.499 60 H CB 0.731 30.478 29.762 -0.025 0.000 1.609 60 H HN 0.784 nan 8.280 nan 0.000 0.498 61 A N 4.215 126.986 122.820 -0.080 0.000 2.407 61 A HA 0.364 4.686 4.320 0.003 0.000 0.248 61 A C 0.458 177.978 177.584 -0.108 0.000 1.082 61 A CA -0.217 51.775 52.037 -0.076 0.000 0.785 61 A CB 0.383 19.347 19.000 -0.059 0.000 1.020 61 A HN 0.716 nan 8.150 nan 0.000 0.489 62 M N 2.086 121.592 119.600 -0.157 0.000 2.053 62 M HA 0.486 4.968 4.480 0.003 0.000 0.297 62 M C -0.351 175.784 176.300 -0.276 0.000 0.921 62 M CA 0.017 55.166 55.300 -0.252 0.000 0.918 62 M CB 1.798 34.206 32.600 -0.321 0.000 1.499 62 M HN 0.728 nan 8.290 nan 0.000 0.422 63 A N 3.264 125.926 122.820 -0.264 0.000 2.340 63 A HA 0.764 5.086 4.320 0.003 0.000 0.297 63 A C -0.952 176.548 177.584 -0.141 0.000 1.195 63 A CA -0.532 51.415 52.037 -0.150 0.000 0.769 63 A CB 0.465 19.438 19.000 -0.045 0.000 1.163 63 A HN 0.670 nan 8.150 nan 0.000 0.472 64 F N 2.264 122.221 119.950 0.011 0.000 2.578 64 F HA 0.113 4.642 4.527 0.003 0.000 0.381 64 F C 1.461 177.298 175.800 0.061 0.000 1.069 64 F CA 1.314 59.343 58.000 0.048 0.000 1.231 64 F CB 0.141 39.235 39.000 0.157 0.000 1.086 64 F HN 0.828 nan 8.300 nan 0.000 0.564 65 N N 1.951 120.791 118.700 0.233 0.000 2.753 65 N HA -0.224 4.518 4.740 0.003 0.000 0.251 65 N C 0.988 176.566 175.510 0.113 0.000 1.097 65 N CA 1.434 54.581 53.050 0.162 0.000 0.786 65 N CB -1.106 37.490 38.487 0.182 0.000 1.137 65 N HN 1.123 nan 8.380 nan 0.000 0.566 66 G N -2.591 106.257 108.800 0.079 0.000 2.159 66 G HA2 -0.287 3.675 3.960 0.003 0.000 0.256 66 G HA3 -0.287 3.675 3.960 0.003 0.000 0.256 66 G C 0.110 175.043 174.900 0.054 0.000 0.977 66 G CA 1.369 46.497 45.100 0.046 0.000 0.652 66 G HN 1.349 nan 8.290 nan 0.000 0.531 67 T N -2.585 112.021 114.554 0.087 0.000 2.908 67 T HA 0.727 5.079 4.350 0.003 0.000 0.290 67 T C -0.607 174.144 174.700 0.084 0.000 1.034 67 T CA -0.537 61.612 62.100 0.083 0.000 1.010 67 T CB 3.008 71.938 68.868 0.103 0.000 1.068 67 T HN 0.826 nan 8.240 nan 0.000 0.481 68 V N 4.050 123.999 119.914 0.058 0.000 2.376 68 V HA 0.479 4.601 4.120 0.003 0.000 0.287 68 V C -2.068 174.023 176.094 -0.006 0.000 1.015 68 V CA -1.863 60.463 62.300 0.045 0.000 0.834 68 V CB 1.323 33.192 31.823 0.077 0.000 1.001 68 V HN 0.844 nan 8.190 nan 0.000 0.428 69 P HA 0.225 nan 4.420 nan 0.000 0.274 69 P C 0.375 177.746 177.300 0.119 0.000 1.256 69 P CA 0.007 63.109 63.100 0.003 0.000 0.795 69 P CB 0.946 32.601 31.700 -0.075 0.000 1.038 70 G N 0.777 109.690 108.800 0.187 0.000 2.664 70 G HA2 0.256 4.218 3.960 0.003 0.000 0.242 70 G HA3 0.256 4.218 3.960 0.003 0.000 0.242 70 G C -2.255 172.834 174.900 0.314 0.000 1.225 70 G CA -0.820 44.466 45.100 0.310 0.000 0.849 70 G HN 0.425 nan 8.290 nan 0.000 0.581 71 P HA 0.122 nan 4.420 nan 0.000 0.272 71 P C -0.364 177.058 177.300 0.204 0.000 1.230 71 P CA -0.593 62.670 63.100 0.271 0.000 0.788 71 P CB 1.141 32.968 31.700 0.211 0.000 0.949 72 L N 2.666 123.950 121.223 0.101 0.000 2.360 72 L HA 0.245 4.587 4.340 0.003 0.000 0.276 72 L C 0.271 177.117 176.870 -0.040 0.000 1.121 72 L CA 0.268 55.031 54.840 -0.128 0.000 0.845 72 L CB -0.224 41.672 42.059 -0.272 0.000 1.143 72 L HN 0.297 nan 8.230 nan 0.000 0.452 73 M N 4.961 124.487 119.600 -0.124 0.000 2.238 73 M HA 0.458 4.940 4.480 0.003 0.000 0.350 73 M C -0.972 175.295 176.300 -0.055 0.000 1.138 73 M CA -0.619 54.521 55.300 -0.267 0.000 1.040 73 M CB 1.737 33.824 32.600 -0.854 0.000 1.639 73 M HN 0.265 nan 8.290 nan 0.000 0.451 74 V N 4.434 124.488 119.914 0.234 0.000 2.487 74 V HA 0.710 4.832 4.120 0.003 0.000 0.298 74 V C -0.242 175.961 176.094 0.181 0.000 1.028 74 V CA -0.685 61.620 62.300 0.008 0.000 0.860 74 V CB 1.646 33.226 31.823 -0.405 0.000 0.991 74 V HN 0.762 nan 8.190 nan 0.000 0.427 75 V N 1.962 121.891 119.914 0.025 0.000 3.105 75 V HA 0.741 4.863 4.120 0.003 0.000 0.311 75 V C -1.002 174.999 176.094 -0.156 0.000 1.287 75 V CA -0.888 61.434 62.300 0.038 0.000 1.066 75 V CB 2.255 34.108 31.823 0.050 0.000 1.105 75 V HN 0.823 nan 8.190 nan 0.000 0.462 76 H N -0.316 118.783 119.070 0.048 0.000 2.616 76 H HA 0.559 5.117 4.556 0.003 0.000 0.353 76 H C -0.180 175.154 175.328 0.010 0.000 1.170 76 H CA -0.274 55.800 56.048 0.042 0.000 1.212 76 H CB 1.319 31.103 29.762 0.037 0.000 1.653 76 H HN 0.906 nan 8.280 nan 0.000 0.537 77 Q N 1.308 121.195 119.800 0.145 0.000 2.283 77 Q HA -0.121 4.221 4.340 0.003 0.000 0.301 77 Q C -0.329 175.679 176.000 0.014 0.000 1.063 77 Q CA 0.644 56.488 55.803 0.068 0.000 0.952 77 Q CB 0.166 28.959 28.738 0.091 0.000 1.166 77 Q HN 0.741 nan 8.270 nan 0.000 0.381 78 D N 1.441 121.795 120.400 -0.076 0.000 2.946 78 D HA -0.177 4.465 4.640 0.003 0.000 0.202 78 D C -0.747 175.432 176.300 -0.203 0.000 1.068 78 D CA 1.226 55.131 54.000 -0.159 0.000 1.011 78 D CB -0.647 40.107 40.800 -0.076 0.000 1.105 78 D HN 0.612 nan 8.370 nan 0.000 0.425 79 D N -0.669 119.653 120.400 -0.130 0.000 2.363 79 D HA 0.194 4.836 4.640 0.003 0.000 0.240 79 D C 0.500 176.590 176.300 -0.350 0.000 1.236 79 D CA 0.354 54.294 54.000 -0.100 0.000 0.927 79 D CB 0.223 41.016 40.800 -0.012 0.000 1.150 79 D HN 0.064 nan 8.370 nan 0.000 0.458 80 Y N -0.177 120.017 120.300 -0.176 0.000 2.387 80 Y HA 0.415 4.967 4.550 0.003 0.000 0.336 80 Y C 0.206 175.882 175.900 -0.374 0.000 1.067 80 Y CA -0.827 57.096 58.100 -0.295 0.000 1.114 80 Y CB 1.278 39.612 38.460 -0.210 0.000 1.208 80 Y HN 0.105 nan 8.280 nan 0.000 0.458 81 L N 3.188 124.074 121.223 -0.561 0.000 2.287 81 L HA 0.488 4.830 4.340 0.003 0.000 0.287 81 L C -0.682 175.971 176.870 -0.361 0.000 1.022 81 L CA -0.422 54.121 54.840 -0.495 0.000 0.814 81 L CB 1.027 42.558 42.059 -0.880 0.000 1.217 81 L HN 0.735 nan 8.230 nan 0.000 0.420 82 E N 5.148 125.273 120.200 -0.124 0.000 2.149 82 E HA 0.303 4.655 4.350 0.003 0.000 0.255 82 E C -1.608 175.009 176.600 0.029 0.000 0.888 82 E CA -0.771 55.594 56.400 -0.058 0.000 0.742 82 E CB 1.464 31.125 29.700 -0.066 0.000 1.164 82 E HN 0.513 nan 8.360 nan 0.000 0.422 83 L N 4.032 125.297 121.223 0.070 0.000 2.282 83 L HA 0.458 4.800 4.340 0.003 0.000 0.288 83 L C -0.731 176.203 176.870 0.107 0.000 1.033 83 L CA -0.025 54.895 54.840 0.133 0.000 0.807 83 L CB 1.817 43.989 42.059 0.188 0.000 1.209 83 L HN 0.365 nan 8.230 nan 0.000 0.423 84 T N 6.460 121.072 114.554 0.096 0.000 2.728 84 T HA 0.480 4.832 4.350 0.003 0.000 0.296 84 T C -0.638 174.122 174.700 0.099 0.000 0.940 84 T CA -0.062 62.087 62.100 0.082 0.000 1.013 84 T CB 0.573 69.477 68.868 0.059 0.000 0.912 84 T HN 0.464 nan 8.240 nan 0.000 0.484 85 L N 5.506 126.793 121.223 0.106 0.000 2.333 85 L HA 0.686 5.028 4.340 0.003 0.000 0.280 85 L C -1.179 175.758 176.870 0.112 0.000 1.004 85 L CA -0.564 54.353 54.840 0.127 0.000 0.820 85 L CB 0.963 43.115 42.059 0.156 0.000 1.247 85 L HN 0.607 nan 8.230 nan 0.000 0.416 86 I N 4.451 125.085 120.570 0.107 0.000 2.436 86 I HA 0.392 4.564 4.170 0.003 0.000 0.289 86 I C -0.618 175.548 176.117 0.082 0.000 1.010 86 I CA -0.577 60.774 61.300 0.085 0.000 1.098 86 I CB 1.821 39.863 38.000 0.070 0.000 1.266 86 I HN 0.548 nan 8.210 nan 0.000 0.434 87 N N 8.166 126.917 118.700 0.085 0.000 2.621 87 N HA 0.423 5.165 4.740 0.003 0.000 0.237 87 N C -2.735 172.821 175.510 0.077 0.000 0.997 87 N CA -2.166 50.941 53.050 0.095 0.000 0.918 87 N CB 1.152 39.726 38.487 0.145 0.000 1.122 87 N HN 0.127 nan 8.380 nan 0.000 0.510 88 P HA 0.041 nan 4.420 nan 0.000 0.268 88 P C 0.459 177.790 177.300 0.052 0.000 1.208 88 P CA 0.073 63.203 63.100 0.050 0.000 0.777 88 P CB 0.512 32.236 31.700 0.040 0.000 0.875 89 E N 0.055 120.281 120.200 0.043 0.000 2.418 89 E HA -0.131 4.221 4.350 0.003 0.000 0.197 89 E C 0.798 177.422 176.600 0.039 0.000 1.026 89 E CA 1.151 57.575 56.400 0.040 0.000 0.862 89 E CB -0.828 28.892 29.700 0.033 0.000 0.799 89 E HN 0.459 nan 8.360 nan 0.000 0.518 90 T N -1.667 112.910 114.554 0.039 0.000 3.055 90 T HA -0.008 4.345 4.350 0.003 0.000 0.265 90 T C 0.816 175.544 174.700 0.046 0.000 1.111 90 T CA -0.082 62.041 62.100 0.038 0.000 1.118 90 T CB -0.215 68.672 68.868 0.033 0.000 0.909 90 T HN -0.039 nan 8.240 nan 0.000 0.501 91 N N 2.116 120.851 118.700 0.058 0.000 2.424 91 N HA 0.237 4.979 4.740 0.003 0.000 0.257 91 N C 1.494 177.046 175.510 0.069 0.000 1.250 91 N CA 0.604 53.700 53.050 0.078 0.000 0.946 91 N CB 1.381 39.939 38.487 0.119 0.000 1.175 91 N HN 0.491 nan 8.380 nan 0.000 0.477 92 T N -2.613 111.983 114.554 0.070 0.000 3.000 92 T HA 0.298 4.650 4.350 0.003 0.000 0.248 92 T C 0.791 175.506 174.700 0.025 0.000 1.034 92 T CA 0.162 62.289 62.100 0.046 0.000 1.060 92 T CB 0.028 68.923 68.868 0.045 0.000 0.983 92 T HN 0.215 nan 8.240 nan 0.000 0.482 93 L N 1.805 123.029 121.223 0.001 0.000 2.334 93 L HA 0.576 4.918 4.340 0.003 0.000 0.272 93 L C 0.310 177.022 176.870 -0.263 0.000 1.020 93 L CA -1.328 53.443 54.840 -0.115 0.000 0.812 93 L CB 1.745 43.696 42.059 -0.180 0.000 1.264 93 L HN 0.178 nan 8.230 nan 0.000 0.439 94 M N 2.299 121.770 119.600 -0.215 0.000 2.233 94 M HA 0.254 4.736 4.480 0.003 0.000 0.350 94 M C -0.967 175.090 176.300 -0.405 0.000 1.176 94 M CA 0.457 55.639 55.300 -0.195 0.000 1.150 94 M CB 0.218 32.767 32.600 -0.085 0.000 1.530 94 M HN 0.543 nan 8.290 nan 0.000 0.459 95 H N 2.638 121.729 119.070 0.035 0.000 2.949 95 H HA 0.597 5.155 4.556 0.003 0.000 0.356 95 H C -0.935 174.407 175.328 0.023 0.000 1.212 95 H CA -0.656 55.399 56.048 0.012 0.000 1.136 95 H CB 1.881 31.653 29.762 0.017 0.000 1.869 95 H HN 0.795 nan 8.280 nan 0.000 0.556 96 N N 0.222 119.035 118.700 0.188 0.000 3.439 96 N HA 0.397 5.139 4.740 0.003 0.000 0.313 96 N C -1.514 174.126 175.510 0.218 0.000 1.598 96 N CA -0.707 52.437 53.050 0.157 0.000 0.830 96 N CB 1.835 40.370 38.487 0.080 0.000 1.849 96 N HN 0.620 nan 8.380 nan 0.000 0.598 97 I N -0.926 119.718 120.570 0.122 0.000 2.656 97 I HA 0.505 4.677 4.170 0.003 0.000 0.292 97 I C -1.860 174.182 176.117 -0.126 0.000 1.144 97 I CA -0.629 60.673 61.300 0.004 0.000 1.038 97 I CB 1.762 39.660 38.000 -0.171 0.000 1.244 97 I HN 0.610 nan 8.210 nan 0.000 0.420 98 N N 6.708 125.238 118.700 -0.284 0.000 2.448 98 N HA 0.457 5.199 4.740 0.003 0.000 0.279 98 N C -1.672 173.610 175.510 -0.380 0.000 1.025 98 N CA -0.317 52.572 53.050 -0.268 0.000 0.898 98 N CB 1.322 39.627 38.487 -0.303 0.000 1.303 98 N HN 0.275 nan 8.380 nan 0.000 0.495 99 F N 1.036 120.843 119.950 -0.237 0.000 2.391 99 F HA 0.257 4.786 4.527 0.003 0.000 0.359 99 F C 1.708 177.408 175.800 -0.166 0.000 1.122 99 F CA -0.466 57.377 58.000 -0.263 0.000 1.120 99 F CB 0.784 39.421 39.000 -0.605 0.000 1.142 99 F HN 0.633 nan 8.300 nan 0.000 0.483 100 H N 1.920 121.000 119.070 0.015 0.000 2.518 100 H HA -0.108 4.450 4.556 0.003 0.000 0.289 100 H C 1.891 177.158 175.328 -0.102 0.000 1.051 100 H CA 0.575 56.654 56.048 0.053 0.000 1.280 100 H CB 0.439 30.340 29.762 0.232 0.000 1.380 100 H HN 0.766 nan 8.280 nan 0.000 0.566 101 A N 1.073 123.719 122.820 -0.290 0.000 2.119 101 A HA 0.231 4.553 4.320 0.003 0.000 0.216 101 A C 1.436 178.648 177.584 -0.619 0.000 1.152 101 A CA 0.594 52.031 52.037 -0.999 0.000 0.708 101 A CB -0.042 18.431 19.000 -0.879 0.000 0.805 101 A HN 0.323 nan 8.150 nan 0.000 0.460 102 A N -0.908 121.515 122.820 -0.662 0.000 2.269 102 A HA 0.624 4.946 4.320 0.003 0.000 0.319 102 A C -0.055 177.353 177.584 -0.292 0.000 1.110 102 A CA -0.170 51.442 52.037 -0.709 0.000 0.847 102 A CB 0.490 18.739 19.000 -1.250 0.000 1.161 102 A HN 0.154 nan 8.150 nan 0.000 0.497 103 T N 0.506 114.960 114.554 -0.166 0.000 2.809 103 T HA 0.682 5.034 4.350 0.003 0.000 0.284 103 T C 0.007 174.680 174.700 -0.045 0.000 0.992 103 T CA 0.525 62.579 62.100 -0.077 0.000 0.957 103 T CB 0.974 69.819 68.868 -0.037 0.000 0.942 103 T HN 2.189 nan 8.240 nan 0.000 0.439 104 G N 1.848 110.626 108.800 -0.037 0.000 2.539 104 G HA2 0.421 4.383 3.960 0.003 0.000 0.686 104 G HA3 0.421 4.383 3.960 0.003 0.000 0.686 104 G C 0.164 175.056 174.900 -0.014 0.000 1.258 104 G CA -0.275 44.816 45.100 -0.014 0.000 0.846 104 G HN 1.777 nan 8.290 nan 0.000 0.647 105 A N -0.279 122.541 122.820 0.000 0.000 2.640 105 A HA 0.085 4.407 4.320 0.003 0.000 0.300 105 A C 1.559 179.144 177.584 0.002 0.000 1.499 105 A CA 1.676 53.717 52.037 0.007 0.000 0.759 105 A CB -1.844 17.166 19.000 0.017 0.000 1.048 105 A HN 2.575 nan 8.150 nan 0.000 0.450 106 L N -4.120 117.101 121.223 -0.002 0.000 4.040 106 L HA -0.288 4.054 4.340 0.003 0.000 0.410 106 L C 1.637 178.498 176.870 -0.015 0.000 1.187 106 L CA 0.867 55.706 54.840 -0.001 0.000 0.956 106 L CB -1.868 40.199 42.059 0.012 0.000 2.022 106 L HN 2.403 nan 8.230 nan 0.000 0.897 107 G N -2.068 106.711 108.800 -0.035 0.000 2.175 107 G HA2 0.090 4.052 3.960 0.003 0.000 0.244 107 G HA3 0.090 4.052 3.960 0.003 0.000 0.244 107 G C 1.034 175.908 174.900 -0.044 0.000 0.982 107 G CA 0.503 45.565 45.100 -0.063 0.000 0.641 107 G HN 1.706 nan 8.290 nan 0.000 0.527 108 G N -1.550 107.245 108.800 -0.007 0.000 2.336 108 G HA2 0.182 4.144 3.960 0.003 0.000 0.194 108 G HA3 0.182 4.144 3.960 0.003 0.000 0.194 108 G C 1.862 176.789 174.900 0.045 0.000 0.999 108 G CA 1.108 46.236 45.100 0.045 0.000 0.669 108 G HN 1.777 nan 8.290 nan 0.000 0.482 109 G N 0.971 109.781 108.800 0.017 0.000 2.442 109 G HA2 0.192 4.154 3.960 0.003 0.000 0.219 109 G HA3 0.192 4.154 3.960 0.003 0.000 0.219 109 G C 1.758 176.676 174.900 0.030 0.000 1.141 109 G CA 1.839 46.951 45.100 0.021 0.000 0.763 109 G HN 1.446 nan 8.290 nan 0.000 0.554 110 G N 0.260 109.075 108.800 0.026 0.000 2.509 110 G HA2 0.014 3.976 3.960 0.003 0.000 0.218 110 G HA3 0.014 3.976 3.960 0.003 0.000 0.218 110 G C 1.469 176.388 174.900 0.031 0.000 1.124 110 G CA 0.409 45.525 45.100 0.025 0.000 0.776 110 G HN 0.455 nan 8.290 nan 0.000 0.547 111 L N 0.508 121.756 121.223 0.041 0.000 2.766 111 L HA 0.202 4.544 4.340 0.003 0.000 0.242 111 L C 1.633 178.538 176.870 0.058 0.000 1.136 111 L CA 0.815 55.684 54.840 0.048 0.000 0.933 111 L CB 0.595 42.686 42.059 0.053 0.000 1.241 111 L HN 0.250 nan 8.230 nan 0.000 0.522 112 T N -5.028 109.565 114.554 0.064 0.000 3.231 112 T HA 0.207 4.559 4.350 0.003 0.000 0.292 112 T C 0.304 175.051 174.700 0.077 0.000 1.001 112 T CA -0.424 61.724 62.100 0.080 0.000 0.920 112 T CB -0.027 68.903 68.868 0.104 0.000 1.140 112 T HN 0.063 nan 8.240 nan 0.000 0.525 113 E N 2.722 122.956 120.200 0.056 0.000 2.159 113 E HA 0.317 4.669 4.350 0.003 0.000 0.272 113 E C -0.027 176.603 176.600 0.050 0.000 1.138 113 E CA -0.189 56.239 56.400 0.046 0.000 0.915 113 E CB 0.290 30.004 29.700 0.024 0.000 1.028 113 E HN 0.705 nan 8.360 nan 0.000 0.423 114 I N 0.628 121.239 120.570 0.068 0.000 2.389 114 I HA 0.379 4.551 4.170 0.003 0.000 0.288 114 I C -0.367 175.789 176.117 0.064 0.000 0.999 114 I CA -1.007 60.336 61.300 0.071 0.000 1.129 114 I CB 1.338 39.394 38.000 0.093 0.000 1.288 114 I HN 0.155 nan 8.210 nan 0.000 0.444 115 N N 6.236 124.963 118.700 0.044 0.000 2.424 115 N HA 0.326 5.068 4.740 0.003 0.000 0.257 115 N C -2.579 172.963 175.510 0.054 0.000 1.250 115 N CA -1.090 51.981 53.050 0.034 0.000 0.946 115 N CB 0.297 38.797 38.487 0.022 0.000 1.175 115 N HN 0.453 nan 8.380 nan 0.000 0.477 116 P HA -0.009 nan 4.420 nan 0.000 0.261 116 P C 0.539 177.868 177.300 0.049 0.000 1.173 116 P CA 1.096 64.233 63.100 0.062 0.000 0.760 116 P CB 0.310 32.041 31.700 0.052 0.000 0.783 117 G N 1.596 110.427 108.800 0.051 0.000 2.157 117 G HA2 -0.197 3.765 3.960 0.003 0.000 0.239 117 G HA3 -0.197 3.765 3.960 0.003 0.000 0.239 117 G C -0.095 174.831 174.900 0.042 0.000 0.982 117 G CA -0.332 44.793 45.100 0.042 0.000 0.650 117 G HN 0.543 nan 8.290 nan 0.000 0.527 118 E N -0.037 120.193 120.200 0.050 0.000 2.263 118 E HA 0.631 4.983 4.350 0.003 0.000 0.264 118 E C 0.040 176.676 176.600 0.060 0.000 0.923 118 E CA -0.854 55.576 56.400 0.050 0.000 0.802 118 E CB 1.646 31.375 29.700 0.049 0.000 1.228 118 E HN 0.480 nan 8.360 nan 0.000 0.417 119 K N -0.283 120.150 120.400 0.055 0.000 2.433 119 K HA 0.733 5.055 4.320 0.003 0.000 0.252 119 K C -0.914 175.722 176.600 0.061 0.000 1.015 119 K CA -0.725 55.600 56.287 0.062 0.000 0.860 119 K CB 2.383 34.916 32.500 0.055 0.000 1.359 119 K HN 0.394 nan 8.250 nan 0.000 0.452 120 T N 0.276 114.872 114.554 0.069 0.000 2.853 120 T HA 0.539 4.891 4.350 0.003 0.000 0.311 120 T C -1.708 173.034 174.700 0.071 0.000 1.307 120 T CA -0.829 61.312 62.100 0.067 0.000 1.019 120 T CB 0.984 69.898 68.868 0.076 0.000 1.264 120 T HN 0.576 nan 8.240 nan 0.000 0.497 121 I N 3.673 124.280 120.570 0.061 0.000 2.447 121 I HA 0.542 4.714 4.170 0.003 0.000 0.287 121 I C -1.156 175.002 176.117 0.068 0.000 1.023 121 I CA -0.972 60.364 61.300 0.060 0.000 1.083 121 I CB 1.883 39.904 38.000 0.036 0.000 1.245 121 I HN 0.404 nan 8.210 nan 0.000 0.434 122 L N 7.244 128.522 121.223 0.092 0.000 2.341 122 L HA 0.604 4.946 4.340 0.003 0.000 0.278 122 L C -0.590 176.335 176.870 0.093 0.000 1.005 122 L CA -0.198 54.709 54.840 0.112 0.000 0.818 122 L CB 1.572 43.736 42.059 0.175 0.000 1.259 122 L HN 0.591 nan 8.230 nan 0.000 0.418 123 R N 4.423 124.974 120.500 0.085 0.000 2.562 123 R HA 0.700 5.042 4.340 0.003 0.000 0.298 123 R C -1.744 174.648 176.300 0.153 0.000 0.961 123 R CA -0.568 55.562 56.100 0.051 0.000 0.881 123 R CB 1.300 31.610 30.300 0.017 0.000 1.159 123 R HN 0.673 nan 8.270 nan 0.000 0.450 124 F N 0.470 120.396 119.950 -0.040 0.000 2.613 124 F HA 0.499 5.028 4.527 0.003 0.000 0.310 124 F C -1.319 174.428 175.800 -0.088 0.000 1.085 124 F CA -1.244 56.722 58.000 -0.058 0.000 0.945 124 F CB 1.313 40.215 39.000 -0.163 0.000 1.298 124 F HN 0.291 nan 8.300 nan 0.000 0.455 125 K N 2.146 122.528 120.400 -0.030 0.000 2.258 125 K HA 0.691 5.013 4.320 0.003 0.000 0.284 125 K C -0.452 176.020 176.600 -0.213 0.000 1.051 125 K CA -0.587 55.421 56.287 -0.465 0.000 0.923 125 K CB 1.318 33.527 32.500 -0.486 0.000 1.046 125 K HN 0.940 nan 8.250 nan 0.000 0.474 126 A N 3.950 126.561 122.820 -0.349 0.000 2.990 126 A HA 0.073 4.395 4.320 0.003 0.000 0.282 126 A C 1.030 178.547 177.584 -0.111 0.000 1.688 126 A CA -0.299 51.648 52.037 -0.151 0.000 1.391 126 A CB -0.663 18.222 19.000 -0.191 0.000 1.112 126 A HN 0.932 nan 8.150 nan 0.000 0.588 127 T N -1.252 113.256 114.554 -0.077 0.000 3.055 127 T HA 0.090 4.442 4.350 0.003 0.000 0.265 127 T C 0.627 175.333 174.700 0.010 0.000 1.111 127 T CA 0.864 62.935 62.100 -0.048 0.000 1.118 127 T CB -0.187 68.659 68.868 -0.036 0.000 0.909 127 T HN 0.529 nan 8.240 nan 0.000 0.501 128 K N 2.218 122.640 120.400 0.037 0.000 2.378 128 K HA 0.484 4.806 4.320 0.003 0.000 0.252 128 K C -3.117 173.638 176.600 0.257 0.000 0.931 128 K CA -2.498 53.876 56.287 0.145 0.000 0.794 128 K CB 2.359 34.980 32.500 0.202 0.000 1.181 128 K HN 0.026 nan 8.250 nan 0.000 0.425 129 P HA 0.321 nan 4.420 nan 0.000 0.285 129 P C -0.313 177.047 177.300 0.100 0.000 1.259 129 P CA -0.058 63.207 63.100 0.276 0.000 0.794 129 P CB 1.509 33.385 31.700 0.294 0.000 0.940 130 G N 0.892 109.633 108.800 -0.098 0.000 2.337 130 G HA2 0.342 4.304 3.960 0.003 0.000 0.298 130 G HA3 0.342 4.304 3.960 0.003 0.000 0.298 130 G C -1.154 173.371 174.900 -0.624 0.000 1.335 130 G CA -0.439 44.034 45.100 -1.045 0.000 0.875 130 G HN 0.480 nan 8.290 nan 0.000 0.579 131 V N -1.908 117.535 119.914 -0.785 0.000 2.481 131 V HA 0.917 5.039 4.120 0.003 0.000 0.286 131 V C -0.523 175.311 176.094 -0.432 0.000 1.042 131 V CA -0.874 61.231 62.300 -0.325 0.000 0.928 131 V CB 0.802 32.503 31.823 -0.204 0.000 0.986 131 V HN 0.726 nan 8.190 nan 0.000 0.462 132 F N 1.662 121.579 119.950 -0.055 0.000 2.578 132 F HA 0.636 5.165 4.527 0.003 0.000 0.311 132 F C 0.098 175.888 175.800 -0.016 0.000 1.094 132 F CA -1.036 56.974 58.000 0.017 0.000 0.923 132 F CB 2.237 41.287 39.000 0.083 0.000 1.230 132 F HN 0.413 nan 8.300 nan 0.000 0.450 133 V N 2.630 122.612 119.914 0.114 0.000 2.811 133 V HA 0.094 4.216 4.120 0.003 0.000 0.302 133 V C -0.721 175.250 176.094 -0.205 0.000 1.063 133 V CA -0.108 62.106 62.300 -0.144 0.000 1.088 133 V CB 0.691 32.352 31.823 -0.270 0.000 0.982 133 V HN 0.643 nan 8.190 nan 0.000 0.485 134 Y N 2.584 122.724 120.300 -0.266 0.000 2.536 134 Y HA 0.878 5.430 4.550 0.003 0.000 0.347 134 Y C -0.557 175.180 175.900 -0.272 0.000 1.000 134 Y CA -1.437 56.383 58.100 -0.466 0.000 1.051 134 Y CB 1.485 39.460 38.460 -0.809 0.000 1.259 134 Y HN 0.858 nan 8.280 nan 0.000 0.468 135 H N -0.218 118.815 119.070 -0.061 0.000 3.037 135 H HA 0.486 5.044 4.556 0.003 0.000 0.336 135 H C -1.498 173.977 175.328 0.244 0.000 1.323 135 H CA -1.497 54.630 56.048 0.132 0.000 1.159 135 H CB 0.707 30.486 29.762 0.027 0.000 1.882 135 H HN 1.133 nan 8.280 nan 0.000 0.535 136 C N 1.765 121.381 119.300 0.527 0.000 2.657 136 C HA 0.764 5.226 4.460 0.003 0.000 0.404 136 C C 0.679 175.858 174.990 0.316 0.000 1.291 136 C CA 0.737 59.966 59.018 0.351 0.000 2.218 136 C CB -0.957 26.936 27.740 0.254 0.000 2.687 136 C HN 1.030 nan 8.230 nan 0.000 0.634 137 A N 6.137 129.045 122.820 0.147 0.000 3.200 137 A HA 0.502 4.824 4.320 0.003 0.000 0.274 137 A C -2.963 174.630 177.584 0.015 0.000 1.220 137 A CA -0.636 51.483 52.037 0.136 0.000 0.904 137 A CB 0.205 19.329 19.000 0.205 0.000 1.415 137 A HN 0.696 nan 8.150 nan 0.000 0.630 138 P HA 0.364 nan 4.420 nan 0.000 0.276 138 P C -2.669 174.611 177.300 -0.034 0.000 1.243 138 P CA -1.002 62.025 63.100 -0.123 0.000 0.768 138 P CB 0.221 31.733 31.700 -0.312 0.000 0.856 139 P HA 0.002 nan 4.420 nan 0.000 0.262 139 P C 1.152 178.469 177.300 0.028 0.000 1.182 139 P CA 1.358 64.471 63.100 0.021 0.000 0.761 139 P CB 0.070 31.779 31.700 0.015 0.000 0.795 140 G N 2.690 111.519 108.800 0.050 0.000 2.205 140 G HA2 -0.310 3.652 3.960 0.003 0.000 0.261 140 G HA3 -0.310 3.652 3.960 0.003 0.000 0.261 140 G C 0.433 175.402 174.900 0.115 0.000 0.980 140 G CA 0.313 45.449 45.100 0.060 0.000 0.632 140 G HN 0.529 nan 8.290 nan 0.000 0.533 141 M N 0.480 120.171 119.600 0.152 0.000 3.017 141 M HA 0.281 4.763 4.480 0.003 0.000 0.423 141 M C 1.627 178.125 176.300 0.330 0.000 1.395 141 M CA -0.217 55.278 55.300 0.326 0.000 0.816 141 M CB 1.210 34.074 32.600 0.440 0.000 1.440 141 M HN 0.021 nan 8.290 nan 0.000 0.506 142 V N 1.744 121.780 119.914 0.204 0.000 2.223 142 V HA -0.131 3.991 4.120 0.003 0.000 0.244 142 V C -0.491 175.722 176.094 0.199 0.000 1.045 142 V CA 1.998 64.404 62.300 0.177 0.000 1.000 142 V CB -1.558 30.351 31.823 0.143 0.000 0.635 142 V HN 0.343 nan 8.190 nan 0.000 0.445 143 P HA -0.194 nan 4.420 nan 0.000 0.218 143 P C 1.443 178.863 177.300 0.199 0.000 1.149 143 P CA 1.608 64.776 63.100 0.113 0.000 0.817 143 P CB -0.176 31.549 31.700 0.042 0.000 0.785 144 W N 1.367 122.722 121.300 0.092 0.000 2.335 144 W HA -0.174 4.488 4.660 0.004 0.000 0.311 144 W C 2.479 179.085 176.519 0.146 0.000 1.213 144 W CA 1.665 59.068 57.345 0.097 0.000 1.274 144 W CB -1.307 28.259 29.460 0.176 0.000 1.148 144 W HN 0.082 nan 8.180 nan 0.000 0.498 145 H N -1.268 117.803 119.070 0.001 0.000 2.357 145 H HA -0.143 4.415 4.556 0.003 0.000 0.301 145 H C 2.189 177.468 175.328 -0.081 0.000 1.082 145 H CA 2.032 57.988 56.048 -0.153 0.000 1.342 145 H CB -0.466 29.291 29.762 -0.009 0.000 1.389 145 H HN 0.026 nan 8.280 nan 0.000 0.511 146 V N 1.247 121.230 119.914 0.115 0.000 2.307 146 V HA -0.188 3.934 4.120 0.003 0.000 0.245 146 V C 2.706 178.803 176.094 0.005 0.000 1.045 146 V CA 1.662 63.984 62.300 0.036 0.000 1.024 146 V CB -0.452 31.333 31.823 -0.063 0.000 0.651 146 V HN 0.389 nan 8.190 nan 0.000 0.449 147 V N -2.721 117.220 119.914 0.044 0.000 3.573 147 V HA 0.088 4.210 4.120 0.003 0.000 0.270 147 V C 1.663 177.859 176.094 0.171 0.000 1.221 147 V CA 1.416 63.781 62.300 0.108 0.000 1.163 147 V CB -0.166 31.808 31.823 0.252 0.000 0.847 147 V HN 0.422 nan 8.190 nan 0.000 0.468 148 S N 0.890 116.612 115.700 0.037 0.000 2.631 148 S HA 0.458 4.930 4.470 0.003 0.000 0.217 148 S C 1.578 176.236 174.600 0.096 0.000 0.958 148 S CA 0.712 58.929 58.200 0.029 0.000 0.920 148 S CB 0.206 63.209 63.200 -0.327 0.000 0.776 148 S HN 1.345 nan 8.310 nan 0.000 0.517 149 G N 1.452 110.286 108.800 0.057 0.000 2.159 149 G HA2 -0.240 3.722 3.960 0.003 0.000 0.227 149 G HA3 -0.240 3.722 3.960 0.003 0.000 0.227 149 G C 0.182 175.083 174.900 0.001 0.000 0.986 149 G CA -0.038 45.077 45.100 0.025 0.000 0.651 149 G HN 0.476 nan 8.290 nan 0.000 0.523 150 M N 1.705 121.295 119.600 -0.017 0.000 3.586 150 M HA 0.413 4.895 4.480 0.003 0.000 0.225 150 M C 0.262 176.709 176.300 0.246 0.000 1.428 150 M CA 0.098 55.381 55.300 -0.029 0.000 1.613 150 M CB -0.624 31.873 32.600 -0.171 0.000 1.063 150 M HN 0.567 nan 8.290 nan 0.000 0.593 151 N N -0.067 118.777 118.700 0.241 0.000 2.710 151 N HA 0.869 5.611 4.740 0.003 0.000 0.257 151 N C -0.828 174.574 175.510 -0.179 0.000 1.327 151 N CA -0.880 52.221 53.050 0.086 0.000 0.861 151 N CB 1.427 39.917 38.487 0.004 0.000 1.532 151 N HN 0.180 nan 8.380 nan 0.000 0.499 152 G N -0.790 107.538 108.800 -0.786 0.000 2.772 152 G HA2 0.889 4.851 3.960 0.003 0.000 0.284 152 G HA3 0.889 4.851 3.960 0.003 0.000 0.284 152 G C -1.780 172.581 174.900 -0.898 0.000 1.217 152 G CA -0.316 44.277 45.100 -0.846 0.000 0.831 152 G HN 1.044 nan 8.290 nan 0.000 0.523 153 A N -0.946 121.435 122.820 -0.732 0.000 2.609 153 A HA 0.819 5.141 4.320 0.003 0.000 0.291 153 A C -0.939 176.614 177.584 -0.053 0.000 1.096 153 A CA -0.237 51.583 52.037 -0.362 0.000 0.684 153 A CB 1.267 20.007 19.000 -0.434 0.000 1.282 153 A HN 1.846 nan 8.150 nan 0.000 0.412 154 I N -1.673 118.961 120.570 0.106 0.000 2.957 154 I HA 0.861 5.033 4.170 0.003 0.000 0.310 154 I C -0.676 175.474 176.117 0.054 0.000 1.063 154 I CA -1.180 60.174 61.300 0.089 0.000 1.033 154 I CB 2.211 40.332 38.000 0.202 0.000 1.230 154 I HN 0.781 nan 8.210 nan 0.000 0.447 155 M N 4.565 124.166 119.600 0.003 0.000 2.253 155 M HA 0.546 5.028 4.480 0.003 0.000 0.314 155 M C -1.900 174.438 176.300 0.063 0.000 1.019 155 M CA -0.676 54.646 55.300 0.035 0.000 0.932 155 M CB 1.819 34.390 32.600 -0.048 0.000 1.606 155 M HN 0.535 nan 8.290 nan 0.000 0.430 156 V N 6.809 126.828 119.914 0.174 0.000 2.277 156 V HA 0.336 4.458 4.120 0.003 0.000 0.269 156 V C -0.046 176.164 176.094 0.194 0.000 1.036 156 V CA -0.573 61.810 62.300 0.137 0.000 0.821 156 V CB 0.740 32.677 31.823 0.190 0.000 1.052 156 V HN 0.832 nan 8.190 nan 0.000 0.462 157 L N 7.101 128.326 121.223 0.003 0.000 2.417 157 L HA 0.344 4.686 4.340 0.003 0.000 0.268 157 L C -2.050 174.889 176.870 0.115 0.000 1.158 157 L CA -1.559 53.281 54.840 -0.001 0.000 0.819 157 L CB 0.959 42.882 42.059 -0.226 0.000 1.112 157 L HN 0.366 nan 8.230 nan 0.000 0.458 158 P HA 0.070 nan 4.420 nan 0.000 0.269 158 P C 0.010 177.434 177.300 0.206 0.000 1.209 158 P CA -0.149 63.036 63.100 0.141 0.000 0.776 158 P CB 0.478 32.231 31.700 0.090 0.000 0.876 159 R N 1.539 122.136 120.500 0.162 0.000 2.159 159 R HA -0.128 4.214 4.340 0.003 0.000 0.237 159 R C 0.835 177.163 176.300 0.046 0.000 1.131 159 R CA 1.157 57.313 56.100 0.094 0.000 0.982 159 R CB -0.192 30.126 30.300 0.029 0.000 0.868 159 R HN 0.533 nan 8.270 nan 0.000 0.453 160 E N 0.298 120.549 120.200 0.085 0.000 2.403 160 E HA 0.147 4.499 4.350 0.003 0.000 0.188 160 E C 0.749 177.395 176.600 0.077 0.000 1.056 160 E CA 0.276 56.735 56.400 0.099 0.000 0.892 160 E CB 0.304 30.099 29.700 0.159 0.000 1.049 160 E HN 0.424 nan 8.360 nan 0.000 0.465 161 G N 0.846 109.662 108.800 0.027 0.000 2.741 161 G HA2 -0.284 3.678 3.960 0.003 0.000 0.222 161 G HA3 -0.284 3.678 3.960 0.003 0.000 0.222 161 G C -0.266 174.481 174.900 -0.254 0.000 1.364 161 G CA -0.509 44.523 45.100 -0.112 0.000 0.866 161 G HN 0.194 nan 8.290 nan 0.000 0.555 162 L N 0.463 121.447 121.223 -0.398 0.000 2.418 162 L HA 0.662 5.004 4.340 0.003 0.000 0.265 162 L C 0.647 177.177 176.870 -0.566 0.000 1.143 162 L CA -0.513 54.052 54.840 -0.459 0.000 0.809 162 L CB 1.087 42.873 42.059 -0.455 0.000 1.124 162 L HN 0.705 nan 8.230 nan 0.000 0.456 163 H N -1.297 117.717 119.070 -0.094 0.000 2.928 163 H HA 0.294 4.852 4.556 0.003 0.000 0.371 163 H C -0.886 174.416 175.328 -0.044 0.000 1.186 163 H CA -0.962 55.036 56.048 -0.083 0.000 1.134 163 H CB 1.359 31.091 29.762 -0.050 0.000 1.824 163 H HN 0.623 nan 8.280 nan 0.000 0.554 164 D N -0.108 120.252 120.400 -0.067 0.000 2.447 164 D HA 0.091 4.733 4.640 0.003 0.000 0.265 164 D C 1.565 177.878 176.300 0.022 0.000 1.250 164 D CA -0.224 53.686 54.000 -0.150 0.000 1.046 164 D CB 0.086 40.712 40.800 -0.290 0.000 1.095 164 D HN 0.673 nan 8.370 nan 0.000 0.555 165 G N -1.132 107.682 108.800 0.024 0.000 2.498 165 G HA2 -0.223 3.739 3.960 0.003 0.000 0.219 165 G HA3 -0.223 3.739 3.960 0.003 0.000 0.219 165 G C 0.997 175.914 174.900 0.028 0.000 1.119 165 G CA 0.366 45.489 45.100 0.039 0.000 0.766 165 G HN 0.507 nan 8.290 nan 0.000 0.552 166 K N -0.530 119.882 120.400 0.020 0.000 2.399 166 K HA 0.354 4.676 4.320 0.003 0.000 0.204 166 K C 1.451 178.050 176.600 -0.001 0.000 1.023 166 K CA 0.294 56.587 56.287 0.009 0.000 1.127 166 K CB 0.804 33.309 32.500 0.010 0.000 0.856 166 K HN 0.199 nan 8.250 nan 0.000 0.514 167 G N 1.933 110.736 108.800 0.005 0.000 2.179 167 G HA2 -0.264 3.698 3.960 0.003 0.000 0.260 167 G HA3 -0.264 3.698 3.960 0.003 0.000 0.260 167 G C -0.172 174.765 174.900 0.062 0.000 0.977 167 G CA -0.101 44.981 45.100 -0.029 0.000 0.641 167 G HN 0.144 nan 8.290 nan 0.000 0.533 168 K N 0.998 121.431 120.400 0.055 0.000 2.350 168 K HA 0.554 4.876 4.320 0.003 0.000 0.279 168 K C 0.811 177.441 176.600 0.049 0.000 1.027 168 K CA 0.351 56.666 56.287 0.046 0.000 0.969 168 K CB 1.174 33.660 32.500 -0.023 0.000 0.954 168 K HN 0.699 nan 8.250 nan 0.000 0.474 169 A N 4.036 126.870 122.820 0.023 0.000 2.511 169 A HA 0.228 4.550 4.320 0.003 0.000 0.242 169 A C -0.053 177.350 177.584 -0.302 0.000 1.069 169 A CA -0.130 51.757 52.037 -0.250 0.000 0.763 169 A CB -0.044 18.833 19.000 -0.204 0.000 1.001 169 A HN 0.663 nan 8.150 nan 0.000 0.498 170 L N 2.767 123.738 121.223 -0.419 0.000 2.342 170 L HA 0.389 4.731 4.340 0.003 0.000 0.276 170 L C -0.393 176.363 176.870 -0.190 0.000 0.997 170 L CA -0.189 54.373 54.840 -0.463 0.000 0.838 170 L CB 2.027 43.575 42.059 -0.851 0.000 1.224 170 L HN 0.703 nan 8.230 nan 0.000 0.416 171 T N 1.874 116.440 114.554 0.020 0.000 2.791 171 T HA 0.419 4.771 4.350 0.003 0.000 0.288 171 T C -0.515 174.318 174.700 0.221 0.000 0.999 171 T CA -0.461 61.642 62.100 0.005 0.000 0.952 171 T CB 0.457 69.273 68.868 -0.086 0.000 0.938 171 T HN 0.287 nan 8.240 nan 0.000 0.444 172 Y N 0.794 121.239 120.300 0.241 0.000 2.301 172 Y HA 0.493 5.045 4.550 0.003 0.000 0.328 172 Y C 0.776 176.670 175.900 -0.010 0.000 1.242 172 Y CA -1.053 57.075 58.100 0.047 0.000 1.323 172 Y CB 0.548 38.987 38.460 -0.036 0.000 1.266 172 Y HN 0.405 nan 8.280 nan 0.000 0.527 173 D N 0.641 121.117 120.400 0.128 0.000 2.240 173 D HA -0.001 4.641 4.640 0.003 0.000 0.206 173 D C 0.071 176.436 176.300 0.108 0.000 0.963 173 D CA 1.021 55.062 54.000 0.068 0.000 0.863 173 D CB 0.315 41.138 40.800 0.038 0.000 0.973 173 D HN 0.736 nan 8.370 nan 0.000 0.501 174 K N -0.203 120.290 120.400 0.155 0.000 2.555 174 K HA 0.575 4.897 4.320 0.003 0.000 0.279 174 K C -1.488 175.084 176.600 -0.046 0.000 0.986 174 K CA -0.848 55.473 56.287 0.057 0.000 0.880 174 K CB 2.423 34.872 32.500 -0.085 0.000 1.474 174 K HN -0.071 nan 8.250 nan 0.000 0.433 175 I N 1.200 121.647 120.570 -0.205 0.000 2.619 175 I HA 0.484 4.656 4.170 0.003 0.000 0.292 175 I C -1.918 173.995 176.117 -0.340 0.000 1.100 175 I CA -0.833 60.285 61.300 -0.303 0.000 1.043 175 I CB 1.585 39.378 38.000 -0.345 0.000 1.239 175 I HN 0.702 nan 8.210 nan 0.000 0.420 176 Y N 5.998 126.264 120.300 -0.056 0.000 2.524 176 Y HA 0.445 4.997 4.550 0.003 0.000 0.344 176 Y C -1.114 174.770 175.900 -0.026 0.000 1.012 176 Y CA -0.494 57.551 58.100 -0.091 0.000 1.068 176 Y CB 1.783 40.145 38.460 -0.164 0.000 1.249 176 Y HN 0.439 nan 8.280 nan 0.000 0.468 177 Y N 2.234 122.531 120.300 -0.005 0.000 2.345 177 Y HA 0.643 5.195 4.550 0.003 0.000 0.331 177 Y C -1.474 174.330 175.900 -0.161 0.000 0.959 177 Y CA -1.834 56.222 58.100 -0.073 0.000 1.204 177 Y CB 0.751 39.177 38.460 -0.056 0.000 1.135 177 Y HN 0.345 nan 8.280 nan 0.000 0.477 178 V N 6.643 126.277 119.914 -0.467 0.000 2.318 178 V HA 0.509 4.631 4.120 0.003 0.000 0.271 178 V C 0.587 176.117 176.094 -0.940 0.000 1.030 178 V CA -0.400 61.441 62.300 -0.765 0.000 0.844 178 V CB 0.939 32.278 31.823 -0.808 0.000 1.015 178 V HN 0.991 nan 8.190 nan 0.000 0.460 179 G N 3.612 111.827 108.800 -0.976 0.000 2.325 179 G HA2 0.503 4.465 3.960 0.003 0.000 0.298 179 G HA3 0.503 4.465 3.960 0.003 0.000 0.298 179 G C -0.459 174.275 174.900 -0.277 0.000 1.134 179 G CA -0.303 44.441 45.100 -0.594 0.000 0.876 179 G HN 0.708 nan 8.290 nan 0.000 0.452 180 E N 1.381 121.507 120.200 -0.122 0.000 2.175 180 E HA 0.408 4.760 4.350 0.003 0.000 0.278 180 E C -0.748 175.812 176.600 -0.065 0.000 0.969 180 E CA -0.683 55.767 56.400 0.085 0.000 0.796 180 E CB 1.212 31.109 29.700 0.329 0.000 1.104 180 E HN 0.344 nan 8.360 nan 0.000 0.395 181 Q N 3.657 123.346 119.800 -0.184 0.000 2.325 181 Q HA 0.192 4.534 4.340 0.003 0.000 0.270 181 Q C -1.726 173.989 176.000 -0.475 0.000 1.020 181 Q CA -0.833 54.727 55.803 -0.405 0.000 0.785 181 Q CB 1.295 29.622 28.738 -0.685 0.000 1.259 181 Q HN 0.550 nan 8.270 nan 0.000 0.452 182 D N 3.438 123.617 120.400 -0.369 0.000 2.295 182 D HA 0.248 4.890 4.640 0.003 0.000 0.248 182 D C -0.793 175.257 176.300 -0.416 0.000 1.154 182 D CA -0.113 53.684 54.000 -0.339 0.000 0.857 182 D CB 0.358 41.068 40.800 -0.149 0.000 1.117 182 D HN 0.205 nan 8.370 nan 0.000 0.468 183 F N 1.147 120.922 119.950 -0.292 0.000 2.507 183 F HA 0.361 4.890 4.527 0.003 0.000 0.327 183 F C -0.341 175.195 175.800 -0.441 0.000 1.068 183 F CA -1.092 56.782 58.000 -0.210 0.000 0.965 183 F CB 1.464 40.361 39.000 -0.171 0.000 1.192 183 F HN 0.204 nan 8.300 nan 0.000 0.476 184 Y N 1.551 122.021 120.300 0.284 0.000 2.787 184 Y HA 0.474 5.026 4.550 0.003 0.000 0.352 184 Y C -0.652 175.361 175.900 0.188 0.000 1.027 184 Y CA -0.923 57.298 58.100 0.201 0.000 1.219 184 Y CB 0.965 39.510 38.460 0.141 0.000 1.110 184 Y HN 0.138 nan 8.280 nan 0.000 0.614 185 V N 4.312 124.396 119.914 0.282 0.000 2.406 185 V HA 0.333 4.455 4.120 0.003 0.000 0.272 185 V C -2.172 174.156 176.094 0.389 0.000 1.043 185 V CA -2.354 60.101 62.300 0.259 0.000 0.915 185 V CB 1.145 32.990 31.823 0.038 0.000 0.988 185 V HN 0.383 nan 8.190 nan 0.000 0.466 186 P HA 0.267 nan 4.420 nan 0.000 0.269 186 P C -0.443 177.023 177.300 0.277 0.000 1.209 186 P CA -0.046 63.230 63.100 0.293 0.000 0.776 186 P CB 0.585 32.480 31.700 0.325 0.000 0.876 187 R N 1.365 121.946 120.500 0.135 0.000 2.778 187 R HA 0.384 4.726 4.340 0.003 0.000 0.277 187 R C 0.007 176.310 176.300 0.005 0.000 0.977 187 R CA -0.815 55.284 56.100 -0.001 0.000 0.950 187 R CB 0.963 31.184 30.300 -0.131 0.000 1.165 187 R HN 0.496 nan 8.270 nan 0.000 0.474 188 D N -0.270 120.112 120.400 -0.030 0.000 2.433 188 D HA -0.059 4.583 4.640 0.003 0.000 0.255 188 D C 0.597 176.876 176.300 -0.035 0.000 1.226 188 D CA -0.519 53.466 54.000 -0.024 0.000 1.015 188 D CB 0.466 41.247 40.800 -0.033 0.000 1.091 188 D HN 0.661 nan 8.370 nan 0.000 0.527 189 E N -0.859 119.326 120.200 -0.025 0.000 2.409 189 E HA -0.163 4.189 4.350 0.003 0.000 0.198 189 E C 0.557 177.135 176.600 -0.037 0.000 1.024 189 E CA 0.450 56.834 56.400 -0.026 0.000 0.861 189 E CB -0.416 29.274 29.700 -0.016 0.000 0.788 189 E HN 0.270 nan 8.360 nan 0.000 0.521 190 N N 0.575 119.248 118.700 -0.045 0.000 2.398 190 N HA 0.029 4.771 4.740 0.003 0.000 0.188 190 N C 1.020 176.484 175.510 -0.076 0.000 1.122 190 N CA 0.941 53.960 53.050 -0.051 0.000 0.866 190 N CB 1.055 39.515 38.487 -0.044 0.000 0.970 190 N HN 0.468 nan 8.380 nan 0.000 0.462 191 G N 0.672 109.412 108.800 -0.101 0.000 2.157 191 G HA2 -0.274 3.688 3.960 0.003 0.000 0.248 191 G HA3 -0.274 3.688 3.960 0.003 0.000 0.248 191 G C 0.044 174.790 174.900 -0.257 0.000 0.979 191 G CA 0.036 45.037 45.100 -0.165 0.000 0.650 191 G HN 0.213 nan 8.290 nan 0.000 0.529 192 K N 0.193 120.484 120.400 -0.183 0.000 2.205 192 K HA 0.579 4.901 4.320 0.003 0.000 0.279 192 K C 0.293 176.791 176.600 -0.169 0.000 1.027 192 K CA -0.575 55.611 56.287 -0.169 0.000 0.932 192 K CB 0.226 32.686 32.500 -0.067 0.000 1.032 192 K HN 0.273 nan 8.250 nan 0.000 0.466 193 Y N 1.926 122.237 120.300 0.018 0.000 2.610 193 Y HA -0.031 4.521 4.550 0.003 0.000 0.332 193 Y C 0.884 176.780 175.900 -0.006 0.000 1.201 193 Y CA 0.321 58.441 58.100 0.032 0.000 1.465 193 Y CB 0.513 39.003 38.460 0.050 0.000 1.283 193 Y HN 0.269 nan 8.280 nan 0.000 0.563 194 K N 3.730 124.224 120.400 0.156 0.000 2.154 194 K HA 0.344 4.666 4.320 0.003 0.000 0.264 194 K C -0.611 175.921 176.600 -0.113 0.000 1.008 194 K CA -0.745 55.509 56.287 -0.055 0.000 0.937 194 K CB 0.843 33.254 32.500 -0.150 0.000 1.002 194 K HN 0.518 nan 8.250 nan 0.000 0.469 195 K N 1.738 121.957 120.400 -0.302 0.000 2.259 195 K HA 0.402 4.724 4.320 0.003 0.000 0.249 195 K C -1.262 175.078 176.600 -0.434 0.000 0.942 195 K CA -0.763 55.406 56.287 -0.197 0.000 0.816 195 K CB 1.359 33.813 32.500 -0.076 0.000 1.155 195 K HN 0.379 nan 8.250 nan 0.000 0.428 196 Y N 0.044 120.447 120.300 0.172 0.000 2.545 196 Y HA 0.154 4.706 4.550 0.003 0.000 0.348 196 Y C 1.036 177.073 175.900 0.230 0.000 1.002 196 Y CA -0.813 57.386 58.100 0.165 0.000 1.039 196 Y CB 1.922 40.453 38.460 0.118 0.000 1.271 196 Y HN 0.635 nan 8.280 nan 0.000 0.467 197 E N 1.457 121.814 120.200 0.262 0.000 2.072 197 E HA 0.113 4.465 4.350 0.003 0.000 0.190 197 E C 0.042 176.748 176.600 0.178 0.000 0.982 197 E CA 1.028 57.541 56.400 0.189 0.000 0.803 197 E CB 0.216 29.982 29.700 0.111 0.000 0.755 197 E HN 0.533 nan 8.360 nan 0.000 0.453 198 A N 0.449 123.282 122.820 0.021 0.000 2.469 198 A HA 0.376 4.698 4.320 0.003 0.000 0.299 198 A C -2.129 175.194 177.584 -0.435 0.000 1.098 198 A CA -1.467 50.497 52.037 -0.121 0.000 0.737 198 A CB 1.020 20.010 19.000 -0.016 0.000 1.312 198 A HN -0.184 nan 8.150 nan 0.000 0.414 199 P HA -0.140 nan 4.420 nan 0.000 0.215 199 P C 1.583 178.926 177.300 0.072 0.000 1.153 199 P CA 2.204 65.129 63.100 -0.292 0.000 0.853 199 P CB -0.054 31.619 31.700 -0.046 0.000 0.788 200 G N 0.264 109.128 108.800 0.107 0.000 2.462 200 G HA2 -0.236 3.726 3.960 0.003 0.000 0.220 200 G HA3 -0.236 3.726 3.960 0.003 0.000 0.220 200 G C 1.184 176.052 174.900 -0.054 0.000 1.121 200 G CA 0.737 45.873 45.100 0.058 0.000 0.758 200 G HN 0.176 nan 8.290 nan 0.000 0.559 201 D N 0.919 121.280 120.400 -0.065 0.000 2.218 201 D HA -0.030 4.612 4.640 0.003 0.000 0.204 201 D C 2.582 178.747 176.300 -0.224 0.000 0.976 201 D CA 1.132 55.108 54.000 -0.039 0.000 0.853 201 D CB -0.172 40.690 40.800 0.103 0.000 0.939 201 D HN 0.372 nan 8.370 nan 0.000 0.481 202 A N -0.569 121.947 122.820 -0.508 0.000 2.218 202 A HA -0.039 4.283 4.320 0.003 0.000 0.209 202 A C 1.812 179.139 177.584 -0.428 0.000 1.168 202 A CA -0.034 51.425 52.037 -0.963 0.000 0.804 202 A CB -0.509 17.900 19.000 -0.985 0.000 0.834 202 A HN 0.222 nan 8.150 nan 0.000 0.482 203 Y N 1.144 121.175 120.300 -0.449 0.000 2.053 203 Y HA -0.283 4.269 4.550 0.003 0.000 0.277 203 Y C 2.244 177.877 175.900 -0.445 0.000 1.159 203 Y CA 2.548 60.240 58.100 -0.680 0.000 1.125 203 Y CB -0.167 37.746 38.460 -0.912 0.000 0.969 203 Y HN 0.463 nan 8.280 nan 0.000 0.492 204 E N -0.387 119.722 120.200 -0.152 0.000 2.077 204 E HA -0.221 4.131 4.350 0.003 0.000 0.193 204 E C 1.802 178.306 176.600 -0.160 0.000 0.989 204 E CA 1.318 57.641 56.400 -0.128 0.000 0.800 204 E CB -0.171 29.520 29.700 -0.015 0.000 0.746 204 E HN 0.551 nan 8.360 nan 0.000 0.452 205 D N -0.086 120.246 120.400 -0.113 0.000 2.144 205 D HA -0.100 4.542 4.640 0.003 0.000 0.199 205 D C 1.943 178.210 176.300 -0.055 0.000 0.984 205 D CA 1.197 55.179 54.000 -0.030 0.000 0.834 205 D CB -0.356 40.499 40.800 0.092 0.000 0.955 205 D HN 0.093 nan 8.370 nan 0.000 0.465 206 T N 0.398 114.865 114.554 -0.145 0.000 2.777 206 T HA -0.069 4.283 4.350 0.003 0.000 0.266 206 T C 2.262 176.872 174.700 -0.151 0.000 1.040 206 T CA 0.590 62.643 62.100 -0.079 0.000 1.141 206 T CB -0.298 68.554 68.868 -0.026 0.000 0.868 206 T HN -0.033 nan 8.240 nan 0.000 0.444 207 V N 1.767 121.466 119.914 -0.357 0.000 2.392 207 V HA -0.200 3.922 4.120 0.003 0.000 0.249 207 V C 2.494 178.483 176.094 -0.175 0.000 1.059 207 V CA 1.680 63.777 62.300 -0.338 0.000 1.051 207 V CB -0.566 30.957 31.823 -0.500 0.000 0.658 207 V HN 0.462 nan 8.190 nan 0.000 0.455 208 K N 0.028 120.357 120.400 -0.119 0.000 2.063 208 K HA -0.170 4.152 4.320 0.003 0.000 0.208 208 K C 2.022 178.616 176.600 -0.011 0.000 1.048 208 K CA 1.797 58.054 56.287 -0.050 0.000 0.928 208 K CB -0.177 32.311 32.500 -0.021 0.000 0.713 208 K HN 0.352 nan 8.250 nan 0.000 0.442 209 V N 1.445 121.375 119.914 0.027 0.000 2.295 209 V HA -0.278 3.844 4.120 0.003 0.000 0.246 209 V C 2.392 178.539 176.094 0.089 0.000 1.049 209 V CA 2.014 64.383 62.300 0.116 0.000 1.024 209 V CB -0.436 31.519 31.823 0.221 0.000 0.648 209 V HN 0.385 nan 8.190 nan 0.000 0.447 210 M N -0.483 119.059 119.600 -0.096 0.000 2.108 210 M HA -0.215 4.267 4.480 0.003 0.000 0.261 210 M C 2.354 178.519 176.300 -0.225 0.000 1.066 210 M CA 1.908 56.948 55.300 -0.433 0.000 1.107 210 M CB -0.483 31.844 32.600 -0.455 0.000 1.356 210 M HN 0.183 nan 8.290 nan 0.000 0.406 211 R N -0.323 120.108 120.500 -0.115 0.000 2.237 211 R HA -0.068 4.274 4.340 0.003 0.000 0.219 211 R C 2.160 178.451 176.300 -0.014 0.000 1.080 211 R CA 1.601 57.663 56.100 -0.063 0.000 0.995 211 R CB -0.599 29.670 30.300 -0.052 0.000 0.875 211 R HN 0.530 nan 8.270 nan 0.000 0.462 212 T N -1.430 113.137 114.554 0.020 0.000 3.072 212 T HA 0.024 4.376 4.350 0.003 0.000 0.266 212 T C 1.113 175.860 174.700 0.079 0.000 1.127 212 T CA 0.331 62.464 62.100 0.055 0.000 1.107 212 T CB -0.201 68.716 68.868 0.083 0.000 0.910 212 T HN 0.294 nan 8.240 nan 0.000 0.513 213 L N 0.161 121.436 121.223 0.088 0.000 4.179 213 L HA -0.143 4.199 4.340 0.003 0.000 0.418 213 L C -0.446 176.553 176.870 0.216 0.000 1.168 213 L CA 0.635 55.554 54.840 0.132 0.000 0.972 213 L CB -2.858 39.245 42.059 0.074 0.000 2.005 213 L HN 0.384 nan 8.230 nan 0.000 0.935 214 T N 0.588 115.301 114.554 0.266 0.000 2.912 214 T HA 0.444 4.796 4.350 0.003 0.000 0.326 214 T C -2.177 172.609 174.700 0.142 0.000 1.080 214 T CA -1.060 61.144 62.100 0.174 0.000 1.000 214 T CB 1.847 70.776 68.868 0.103 0.000 1.008 214 T HN -0.045 nan 8.240 nan 0.000 0.473 215 P HA 0.139 nan 4.420 nan 0.000 0.271 215 P C 1.113 178.297 177.300 -0.193 0.000 1.218 215 P CA -0.255 62.533 63.100 -0.520 0.000 0.780 215 P CB 0.714 32.079 31.700 -0.558 0.000 0.901 216 T N -1.486 113.002 114.554 -0.110 0.000 3.014 216 T HA 0.007 4.359 4.350 0.003 0.000 0.263 216 T C 0.231 174.797 174.700 -0.223 0.000 1.078 216 T CA 0.909 63.011 62.100 0.002 0.000 1.135 216 T CB -0.530 68.503 68.868 0.276 0.000 0.895 216 T HN 0.506 nan 8.240 nan 0.000 0.480 217 H N -0.810 118.191 119.070 -0.116 0.000 2.894 217 H HA 0.698 5.256 4.556 0.003 0.000 0.367 217 H C -1.527 173.706 175.328 -0.158 0.000 1.144 217 H CA -0.855 55.134 56.048 -0.098 0.000 1.180 217 H CB 2.264 32.016 29.762 -0.017 0.000 1.758 217 H HN 0.022 nan 8.280 nan 0.000 0.541 218 V N 3.317 123.179 119.914 -0.085 0.000 2.447 218 V HA 0.527 4.649 4.120 0.003 0.000 0.292 218 V C -0.545 175.383 176.094 -0.275 0.000 1.021 218 V CA -0.762 61.422 62.300 -0.195 0.000 0.850 218 V CB 1.361 33.058 31.823 -0.210 0.000 1.005 218 V HN 0.678 nan 8.190 nan 0.000 0.426 219 V N 1.291 121.040 119.914 -0.275 0.000 3.040 219 V HA 0.785 4.907 4.120 0.003 0.000 0.312 219 V C -1.229 174.728 176.094 -0.229 0.000 1.115 219 V CA -0.843 61.279 62.300 -0.297 0.000 0.998 219 V CB 2.470 34.243 31.823 -0.082 0.000 1.042 219 V HN 0.420 nan 8.190 nan 0.000 0.433 220 F N 1.264 121.127 119.950 -0.144 0.000 2.450 220 F HA 0.578 5.107 4.527 0.003 0.000 0.332 220 F C 1.250 176.943 175.800 -0.178 0.000 1.093 220 F CA -0.792 57.093 58.000 -0.190 0.000 1.003 220 F CB 0.658 39.549 39.000 -0.183 0.000 1.151 220 F HN 0.928 nan 8.300 nan 0.000 0.474 221 N N 1.361 120.050 118.700 -0.019 0.000 2.725 221 N HA -0.241 4.501 4.740 0.003 0.000 0.249 221 N C 1.019 176.521 175.510 -0.013 0.000 1.103 221 N CA 0.631 53.642 53.050 -0.066 0.000 0.707 221 N CB -0.685 37.751 38.487 -0.084 0.000 1.043 221 N HN 1.175 nan 8.380 nan 0.000 0.553 222 G N -2.044 106.763 108.800 0.011 0.000 2.179 222 G HA2 -0.053 3.909 3.960 0.003 0.000 0.260 222 G HA3 -0.053 3.909 3.960 0.003 0.000 0.260 222 G C -0.033 174.942 174.900 0.124 0.000 0.977 222 G CA 0.664 45.824 45.100 0.100 0.000 0.641 222 G HN 1.305 nan 8.290 nan 0.000 0.533 223 A N -1.270 121.579 122.820 0.047 0.000 2.605 223 A HA 0.761 5.083 4.320 0.003 0.000 0.294 223 A C -0.132 177.435 177.584 -0.029 0.000 1.062 223 A CA 0.086 52.127 52.037 0.008 0.000 0.682 223 A CB 1.139 20.124 19.000 -0.025 0.000 1.278 223 A HN 1.456 nan 8.150 nan 0.000 0.410 224 V N 1.555 121.450 119.914 -0.032 0.000 2.644 224 V HA 0.356 4.478 4.120 0.003 0.000 0.305 224 V C 1.724 177.778 176.094 -0.067 0.000 1.053 224 V CA 2.026 64.290 62.300 -0.061 0.000 1.186 224 V CB 0.365 32.172 31.823 -0.026 0.000 0.895 224 V HN 2.457 nan 8.190 nan 0.000 0.490 225 G N 3.895 112.636 108.800 -0.099 0.000 2.168 225 G HA2 -0.270 3.692 3.960 0.003 0.000 0.257 225 G HA3 -0.270 3.692 3.960 0.003 0.000 0.257 225 G C 0.999 175.854 174.900 -0.075 0.000 0.997 225 G CA 0.577 45.620 45.100 -0.096 0.000 0.708 225 G HN 1.450 nan 8.290 nan 0.000 0.520 226 A N -0.744 122.042 122.820 -0.057 0.000 2.024 226 A HA 0.296 4.618 4.320 0.003 0.000 0.220 226 A C 1.877 179.423 177.584 -0.062 0.000 1.164 226 A CA 1.606 53.617 52.037 -0.043 0.000 0.643 226 A CB -0.093 18.890 19.000 -0.028 0.000 0.806 226 A HN 0.951 nan 8.150 nan 0.000 0.451 227 L N 0.707 121.883 121.223 -0.078 0.000 3.154 227 L HA 0.203 4.545 4.340 0.003 0.000 0.266 227 L C 0.337 177.113 176.870 -0.156 0.000 1.300 227 L CA -0.062 54.697 54.840 -0.135 0.000 1.028 227 L CB 0.088 42.046 42.059 -0.169 0.000 1.412 227 L HN 0.419 nan 8.230 nan 0.000 0.564 228 T N -4.205 110.263 114.554 -0.143 0.000 2.926 228 T HA 0.813 5.165 4.350 0.003 0.000 0.289 228 T C 0.732 175.428 174.700 -0.007 0.000 1.054 228 T CA 0.077 62.068 62.100 -0.181 0.000 1.015 228 T CB 2.585 71.226 68.868 -0.378 0.000 1.167 228 T HN 0.293 nan 8.240 nan 0.000 0.526 229 G N 1.467 110.350 108.800 0.137 0.000 2.591 229 G HA2 -0.296 3.666 3.960 0.003 0.000 0.298 229 G HA3 -0.296 3.666 3.960 0.003 0.000 0.298 229 G C 0.371 175.317 174.900 0.076 0.000 1.195 229 G CA 0.572 45.741 45.100 0.116 0.000 0.989 229 G HN 0.808 nan 8.290 nan 0.000 0.551 230 D N 1.274 121.704 120.400 0.050 0.000 2.371 230 D HA 0.059 4.701 4.640 0.003 0.000 0.221 230 D C 1.848 178.171 176.300 0.039 0.000 0.986 230 D CA 1.052 55.079 54.000 0.044 0.000 0.899 230 D CB 0.047 40.870 40.800 0.039 0.000 0.902 230 D HN 0.546 nan 8.370 nan 0.000 0.530 231 K N 0.206 120.618 120.400 0.020 0.000 2.455 231 K HA 0.341 4.663 4.320 0.003 0.000 0.206 231 K C 0.300 176.859 176.600 -0.068 0.000 1.027 231 K CA -0.311 55.976 56.287 -0.000 0.000 1.113 231 K CB 1.416 33.912 32.500 -0.007 0.000 0.850 231 K HN -0.071 nan 8.250 nan 0.000 0.503 232 A N 1.402 124.194 122.820 -0.046 0.000 2.520 232 A HA 0.150 4.472 4.320 0.003 0.000 0.235 232 A C 0.380 177.812 177.584 -0.254 0.000 1.065 232 A CA 0.063 52.033 52.037 -0.111 0.000 0.764 232 A CB 0.064 19.079 19.000 0.026 0.000 1.002 232 A HN 0.245 nan 8.150 nan 0.000 0.502 233 M N 1.156 120.401 119.600 -0.592 0.000 2.198 233 M HA 0.351 4.833 4.480 0.003 0.000 0.315 233 M C 0.771 176.838 176.300 -0.388 0.000 1.134 233 M CA 0.400 55.169 55.300 -0.884 0.000 1.171 233 M CB 0.808 32.183 32.600 -2.042 0.000 1.413 233 M HN 0.880 nan 8.290 nan 0.000 0.467 234 T N -1.022 113.514 114.554 -0.030 0.000 2.916 234 T HA 0.940 5.292 4.350 0.003 0.000 0.292 234 T C -0.873 173.946 174.700 0.199 0.000 1.055 234 T CA -0.851 61.325 62.100 0.127 0.000 1.009 234 T CB 2.067 71.013 68.868 0.129 0.000 1.118 234 T HN 0.889 nan 8.240 nan 0.000 0.497 235 A N 0.466 123.280 122.820 -0.009 0.000 2.536 235 A HA 0.995 5.317 4.320 0.003 0.000 0.293 235 A C -1.269 176.225 177.584 -0.150 0.000 1.119 235 A CA -0.688 51.265 52.037 -0.140 0.000 0.654 235 A CB 0.811 19.476 19.000 -0.558 0.000 1.291 235 A HN 1.833 nan 8.150 nan 0.000 0.439 236 A N -0.535 122.219 122.820 -0.109 0.000 2.454 236 A HA 0.694 5.016 4.320 0.003 0.000 0.302 236 A C -0.472 177.114 177.584 0.004 0.000 1.079 236 A CA -0.496 51.520 52.037 -0.035 0.000 0.731 236 A CB 1.005 20.011 19.000 0.011 0.000 1.299 236 A HN 1.660 nan 8.150 nan 0.000 0.413 237 V N 1.534 121.478 119.914 0.050 0.000 2.584 237 V HA 0.347 4.469 4.120 0.003 0.000 0.303 237 V C 1.627 177.753 176.094 0.054 0.000 1.035 237 V CA 2.288 64.637 62.300 0.082 0.000 1.172 237 V CB 0.155 32.025 31.823 0.077 0.000 0.896 237 V HN 2.164 nan 8.190 nan 0.000 0.486 238 G N 3.556 112.383 108.800 0.045 0.000 2.234 238 G HA2 -0.235 3.727 3.960 0.003 0.000 0.235 238 G HA3 -0.235 3.727 3.960 0.003 0.000 0.235 238 G C 0.204 175.118 174.900 0.023 0.000 0.997 238 G CA 0.264 45.376 45.100 0.020 0.000 0.623 238 G HN 0.735 nan 8.290 nan 0.000 0.514 239 E N 1.052 121.282 120.200 0.050 0.000 2.331 239 E HA 0.521 4.873 4.350 0.003 0.000 0.272 239 E C 0.053 176.674 176.600 0.036 0.000 1.036 239 E CA -0.441 55.989 56.400 0.051 0.000 0.864 239 E CB 0.368 30.103 29.700 0.059 0.000 1.035 239 E HN 0.312 nan 8.360 nan 0.000 0.408 240 K N 2.620 123.006 120.400 -0.024 0.000 2.240 240 K HA 0.373 4.695 4.320 0.003 0.000 0.271 240 K C -1.228 175.239 176.600 -0.222 0.000 1.018 240 K CA -0.654 55.512 56.287 -0.203 0.000 0.874 240 K CB 1.778 34.191 32.500 -0.145 0.000 1.098 240 K HN 0.190 nan 8.250 nan 0.000 0.458 241 V N 4.272 124.002 119.914 -0.307 0.000 2.540 241 V HA 0.313 4.435 4.120 0.003 0.000 0.302 241 V C -0.889 175.050 176.094 -0.258 0.000 1.035 241 V CA -1.035 61.195 62.300 -0.117 0.000 0.873 241 V CB 1.700 33.638 31.823 0.193 0.000 0.992 241 V HN 0.566 nan 8.190 nan 0.000 0.428 242 L N 6.137 127.216 121.223 -0.240 0.000 2.282 242 L HA 0.631 4.973 4.340 0.003 0.000 0.288 242 L C -0.551 176.300 176.870 -0.033 0.000 1.033 242 L CA 0.232 54.965 54.840 -0.179 0.000 0.807 242 L CB 1.054 42.827 42.059 -0.477 0.000 1.209 242 L HN 0.548 nan 8.230 nan 0.000 0.423 243 I N 6.034 126.661 120.570 0.094 0.000 2.390 243 I HA 0.310 4.482 4.170 0.003 0.000 0.283 243 I C -0.646 175.596 176.117 0.208 0.000 1.016 243 I CA -0.757 60.632 61.300 0.148 0.000 1.151 243 I CB 1.555 39.629 38.000 0.123 0.000 1.293 243 I HN 0.224 nan 8.210 nan 0.000 0.458 244 V N 5.761 125.786 119.914 0.184 0.000 2.465 244 V HA 0.257 4.379 4.120 0.003 0.000 0.279 244 V C -0.396 175.900 176.094 0.337 0.000 1.045 244 V CA -0.355 62.087 62.300 0.238 0.000 0.938 244 V CB 1.179 33.088 31.823 0.144 0.000 0.986 244 V HN 0.642 nan 8.190 nan 0.000 0.467 245 H N 2.597 121.818 119.070 0.253 0.000 2.667 245 H HA 0.671 5.229 4.556 0.003 0.000 0.353 245 H C -0.301 175.137 175.328 0.183 0.000 1.072 245 H CA -0.207 55.965 56.048 0.207 0.000 1.214 245 H CB 1.648 31.554 29.762 0.239 0.000 1.600 245 H HN 0.801 nan 8.280 nan 0.000 0.527 246 S N 4.462 120.359 115.700 0.327 0.000 2.599 246 S HA 0.469 4.941 4.470 0.003 0.000 0.287 246 S C -1.203 173.508 174.600 0.184 0.000 1.105 246 S CA -0.945 57.402 58.200 0.245 0.000 0.899 246 S CB 2.479 65.807 63.200 0.213 0.000 1.100 246 S HN 0.609 nan 8.310 nan 0.000 0.482 247 Q N 0.500 120.359 119.800 0.098 0.000 2.406 247 Q HA 0.485 4.827 4.340 0.003 0.000 0.244 247 Q C 0.083 176.082 176.000 -0.001 0.000 0.884 247 Q CA -0.302 55.525 55.803 0.039 0.000 0.813 247 Q CB 1.598 30.356 28.738 0.034 0.000 1.368 247 Q HN 0.979 nan 8.270 nan 0.000 0.439 248 A N 3.105 125.902 122.820 -0.038 0.000 2.119 248 A HA -0.051 4.271 4.320 0.003 0.000 0.216 248 A C 1.213 178.746 177.584 -0.084 0.000 1.152 248 A CA 1.675 53.667 52.037 -0.076 0.000 0.708 248 A CB 0.145 19.062 19.000 -0.138 0.000 0.805 248 A HN 0.621 nan 8.150 nan 0.000 0.460 249 N N -1.891 116.779 118.700 -0.049 0.000 2.266 249 N HA 0.137 4.879 4.740 0.003 0.000 0.217 249 N C 0.147 175.664 175.510 0.012 0.000 1.211 249 N CA 0.008 53.042 53.050 -0.026 0.000 0.881 249 N CB 0.534 39.014 38.487 -0.011 0.000 1.153 249 N HN 0.332 nan 8.380 nan 0.000 0.489 250 R N 0.240 120.745 120.500 0.008 0.000 2.626 250 R HA 0.248 4.590 4.340 0.003 0.000 0.274 250 R C -1.507 174.776 176.300 -0.028 0.000 1.031 250 R CA -0.626 55.486 56.100 0.019 0.000 0.898 250 R CB 0.921 31.251 30.300 0.050 0.000 1.222 250 R HN 0.016 nan 8.270 nan 0.000 0.455 251 D N 1.262 121.642 120.400 -0.033 0.000 2.419 251 D HA 0.103 4.745 4.640 0.003 0.000 0.236 251 D C -0.117 176.088 176.300 -0.159 0.000 1.165 251 D CA 0.811 54.716 54.000 -0.160 0.000 0.882 251 D CB 1.392 42.194 40.800 0.002 0.000 1.201 251 D HN 0.435 nan 8.370 nan 0.000 0.443 252 T N -0.468 113.889 114.554 -0.328 0.000 2.841 252 T HA 0.594 4.946 4.350 0.003 0.000 0.296 252 T C -1.475 173.045 174.700 -0.300 0.000 1.166 252 T CA -0.995 60.970 62.100 -0.225 0.000 1.007 252 T CB 1.047 69.817 68.868 -0.163 0.000 1.253 252 T HN 0.521 nan 8.240 nan 0.000 0.511 253 R N 1.866 122.247 120.500 -0.197 0.000 2.734 253 R HA 0.399 4.741 4.340 0.003 0.000 0.268 253 R C -3.224 172.847 176.300 -0.381 0.000 1.785 253 R CA -1.760 54.248 56.100 -0.155 0.000 1.461 253 R CB 0.740 31.092 30.300 0.088 0.000 1.308 253 R HN 0.311 nan 8.270 nan 0.000 0.586 254 P HA 0.047 nan 4.420 nan 0.000 0.269 254 P C -1.092 175.460 177.300 -1.247 0.000 1.209 254 P CA 0.116 62.584 63.100 -1.052 0.000 0.776 254 P CB 0.468 31.440 31.700 -1.213 0.000 0.876 255 H N 1.339 119.825 119.070 -0.974 0.000 3.026 255 H HA 0.492 5.050 4.556 0.003 0.000 0.352 255 H C -1.670 173.496 175.328 -0.270 0.000 1.090 255 H CA -0.913 54.775 56.048 -0.599 0.000 1.268 255 H CB 0.816 30.476 29.762 -0.170 0.000 1.816 255 H HN 0.181 nan 8.280 nan 0.000 0.518 256 L N 6.867 127.940 121.223 -0.250 0.000 2.270 256 L HA 0.400 4.742 4.340 0.003 0.000 0.286 256 L C -0.960 175.970 176.870 0.100 0.000 1.059 256 L CA -0.119 54.787 54.840 0.111 0.000 0.839 256 L CB -0.162 41.916 42.059 0.031 0.000 1.221 256 L HN 0.619 nan 8.230 nan 0.000 0.431 257 I N 6.475 127.303 120.570 0.429 0.000 2.494 257 I HA 0.274 4.446 4.170 0.003 0.000 0.289 257 I C 1.383 177.666 176.117 0.277 0.000 1.106 257 I CA 0.973 62.523 61.300 0.417 0.000 1.369 257 I CB 0.115 38.325 38.000 0.349 0.000 1.410 257 I HN 0.907 nan 8.210 nan 0.000 0.523 258 G N 4.019 112.911 108.800 0.153 0.000 2.218 258 G HA2 -0.147 3.815 3.960 0.003 0.000 0.216 258 G HA3 -0.147 3.815 3.960 0.003 0.000 0.216 258 G C 0.280 175.266 174.900 0.143 0.000 0.994 258 G CA -0.269 44.857 45.100 0.043 0.000 0.637 258 G HN 0.945 nan 8.290 nan 0.000 0.505 259 G N -1.298 107.495 108.800 -0.011 0.000 3.247 259 G HA2 0.760 4.722 3.960 0.003 0.000 0.226 259 G HA3 0.760 4.722 3.960 0.003 0.000 0.226 259 G C -0.886 173.412 174.900 -1.002 0.000 1.220 259 G CA -0.167 44.681 45.100 -0.421 0.000 0.875 259 G HN 0.606 nan 8.290 nan 0.000 0.606 260 H N -2.548 115.978 119.070 -0.906 0.000 2.960 260 H HA 0.551 5.108 4.556 0.003 0.000 0.323 260 H C -0.080 174.949 175.328 -0.499 0.000 1.326 260 H CA -0.190 55.587 56.048 -0.452 0.000 1.124 260 H CB 1.785 31.433 29.762 -0.190 0.000 1.853 260 H HN 0.784 nan 8.280 nan 0.000 0.536 261 G N 0.270 108.988 108.800 -0.136 0.000 2.504 261 G HA2 0.128 4.090 3.960 0.003 0.000 0.326 261 G HA3 0.128 4.090 3.960 0.003 0.000 0.326 261 G C -0.208 174.546 174.900 -0.243 0.000 1.073 261 G CA -0.353 44.473 45.100 -0.458 0.000 1.030 261 G HN 0.574 nan 8.290 nan 0.000 0.448 262 D N 1.228 121.601 120.400 -0.044 0.000 2.097 262 D HA -0.056 4.586 4.640 0.003 0.000 0.195 262 D C -0.082 175.832 176.300 -0.644 0.000 0.989 262 D CA 1.547 55.416 54.000 -0.217 0.000 0.827 262 D CB 0.103 40.886 40.800 -0.028 0.000 0.966 262 D HN 0.499 nan 8.370 nan 0.000 0.456 263 Y N -0.885 119.305 120.300 -0.183 0.000 2.391 263 Y HA 0.479 5.031 4.550 0.003 0.000 0.341 263 Y C -0.428 175.134 175.900 -0.563 0.000 0.965 263 Y CA -0.937 56.893 58.100 -0.449 0.000 1.067 263 Y CB 2.315 40.403 38.460 -0.620 0.000 1.199 263 Y HN -0.418 nan 8.280 nan 0.000 0.450 264 V N 2.662 122.264 119.914 -0.520 0.000 2.482 264 V HA 0.212 4.334 4.120 0.003 0.000 0.295 264 V C -1.004 174.873 176.094 -0.361 0.000 1.026 264 V CA -1.178 60.838 62.300 -0.473 0.000 0.856 264 V CB 1.429 32.869 31.823 -0.639 0.000 1.001 264 V HN 0.780 nan 8.190 nan 0.000 0.424 265 W N 4.052 125.356 121.300 0.006 0.000 2.247 265 W HA 0.341 5.002 4.660 0.003 0.000 0.394 265 W C 1.071 177.590 176.519 0.000 0.000 0.939 265 W CA -0.270 57.099 57.345 0.040 0.000 1.548 265 W CB 0.594 30.124 29.460 0.117 0.000 1.610 265 W HN 0.817 nan 8.180 nan 0.000 0.336 266 A N 1.862 124.763 122.820 0.136 0.000 1.969 266 A HA -0.187 4.135 4.320 0.003 0.000 0.218 266 A C 2.116 179.785 177.584 0.141 0.000 1.169 266 A CA 2.181 54.316 52.037 0.163 0.000 0.635 266 A CB -0.589 18.520 19.000 0.181 0.000 0.810 266 A HN 0.484 nan 8.150 nan 0.000 0.445 267 T N -4.415 110.205 114.554 0.109 0.000 3.113 267 T HA 0.350 4.702 4.350 0.003 0.000 0.256 267 T C 1.477 176.148 174.700 -0.048 0.000 1.131 267 T CA 1.174 63.301 62.100 0.045 0.000 1.074 267 T CB -0.156 68.736 68.868 0.040 0.000 0.944 267 T HN 1.689 nan 8.240 nan 0.000 0.516 268 G N 1.387 110.169 108.800 -0.030 0.000 2.184 268 G HA2 -0.214 3.748 3.960 0.003 0.000 0.264 268 G HA3 -0.214 3.748 3.960 0.003 0.000 0.264 268 G C -0.077 174.480 174.900 -0.571 0.000 0.975 268 G CA 0.153 45.114 45.100 -0.232 0.000 0.642 268 G HN 0.625 nan 8.290 nan 0.000 0.536 269 K N -0.001 120.186 120.400 -0.355 0.000 2.265 269 K HA 0.565 4.887 4.320 0.003 0.000 0.267 269 K C 0.584 177.079 176.600 -0.175 0.000 0.994 269 K CA -1.081 54.958 56.287 -0.413 0.000 0.860 269 K CB 0.904 33.279 32.500 -0.208 0.000 1.099 269 K HN 0.139 nan 8.250 nan 0.000 0.448 270 F N 0.673 120.553 119.950 -0.117 0.000 2.558 270 F HA -0.069 4.461 4.527 0.004 0.000 0.298 270 F C 1.438 177.284 175.800 0.078 0.000 1.119 270 F CA 0.196 58.097 58.000 -0.165 0.000 1.451 270 F CB 0.183 38.996 39.000 -0.312 0.000 1.091 270 F HN 0.427 nan 8.300 nan 0.000 0.563 271 N N -0.356 118.475 118.700 0.217 0.000 2.515 271 N HA -0.022 4.720 4.740 0.003 0.000 0.185 271 N C 0.121 175.734 175.510 0.172 0.000 1.109 271 N CA 0.566 53.723 53.050 0.178 0.000 0.903 271 N CB -0.172 38.389 38.487 0.124 0.000 0.969 271 N HN -0.019 nan 8.380 nan 0.000 0.450 272 T N 2.963 117.638 114.554 0.200 0.000 2.744 272 T HA 0.308 4.660 4.350 0.003 0.000 0.291 272 T C -2.475 172.377 174.700 0.253 0.000 0.957 272 T CA -1.321 60.887 62.100 0.180 0.000 1.002 272 T CB 1.786 70.739 68.868 0.141 0.000 0.919 272 T HN -0.048 nan 8.240 nan 0.000 0.468 273 P HA 0.124 nan 4.420 nan 0.000 0.265 273 P C -2.357 174.943 177.300 -0.001 0.000 1.187 273 P CA -1.032 62.139 63.100 0.118 0.000 0.766 273 P CB -0.264 31.471 31.700 0.058 0.000 0.820 274 P HA 0.124 nan 4.420 nan 0.000 0.275 274 P C -0.526 176.609 177.300 -0.275 0.000 1.227 274 P CA -0.033 62.744 63.100 -0.538 0.000 0.781 274 P CB 0.657 31.642 31.700 -1.192 0.000 0.906 275 D N 0.404 120.665 120.400 -0.231 0.000 2.368 275 D HA 0.215 4.857 4.640 0.003 0.000 0.240 275 D C 0.273 176.428 176.300 -0.242 0.000 1.169 275 D CA 0.198 54.096 54.000 -0.170 0.000 0.906 275 D CB 0.667 41.404 40.800 -0.105 0.000 1.187 275 D HN 0.189 nan 8.370 nan 0.000 0.435 276 V N -2.467 117.318 119.914 -0.215 0.000 2.914 276 V HA 0.448 4.570 4.120 0.003 0.000 0.314 276 V C -0.407 175.540 176.094 -0.245 0.000 1.084 276 V CA -0.958 61.156 62.300 -0.310 0.000 0.963 276 V CB 2.108 33.731 31.823 -0.333 0.000 1.025 276 V HN 0.506 nan 8.190 nan 0.000 0.432 277 D N 0.222 120.449 120.400 -0.288 0.000 2.870 277 D HA -0.134 4.508 4.640 0.003 0.000 0.228 277 D C 0.200 176.437 176.300 -0.105 0.000 1.147 277 D CA 1.035 54.902 54.000 -0.222 0.000 0.757 277 D CB -0.665 40.009 40.800 -0.211 0.000 1.091 277 D HN 0.812 nan 8.370 nan 0.000 0.429 278 Q N 0.172 119.932 119.800 -0.067 0.000 2.332 278 Q HA 0.117 4.459 4.340 0.003 0.000 0.263 278 Q C 1.774 177.918 176.000 0.239 0.000 0.979 278 Q CA 0.247 56.098 55.803 0.079 0.000 0.885 278 Q CB 0.986 29.764 28.738 0.067 0.000 1.218 278 Q HN 0.594 nan 8.270 nan 0.000 0.405 279 E N 0.950 121.296 120.200 0.244 0.000 2.075 279 E HA 0.021 4.373 4.350 0.003 0.000 0.190 279 E C -0.309 176.392 176.600 0.168 0.000 0.969 279 E CA 0.608 57.130 56.400 0.204 0.000 0.815 279 E CB 0.372 30.196 29.700 0.207 0.000 0.776 279 E HN 0.361 nan 8.360 nan 0.000 0.457 280 T N 1.014 115.717 114.554 0.248 0.000 2.991 280 T HA 0.392 4.744 4.350 0.003 0.000 0.303 280 T C -1.503 173.346 174.700 0.249 0.000 1.015 280 T CA -0.867 61.290 62.100 0.095 0.000 1.007 280 T CB 0.860 69.745 68.868 0.029 0.000 1.034 280 T HN 0.370 nan 8.240 nan 0.000 0.446 281 W N 2.202 123.535 121.300 0.055 0.000 2.703 281 W HA 0.882 5.544 4.660 0.003 0.000 0.359 281 W C -1.282 175.324 176.519 0.145 0.000 1.168 281 W CA -1.447 55.947 57.345 0.082 0.000 1.177 281 W CB 0.675 30.167 29.460 0.054 0.000 1.434 281 W HN 0.510 nan 8.180 nan 0.000 0.618 282 F N 1.994 122.060 119.950 0.193 0.000 2.539 282 F HA 0.627 5.156 4.527 0.003 0.000 0.318 282 F C -1.203 174.652 175.800 0.091 0.000 1.135 282 F CA -1.745 56.291 58.000 0.061 0.000 0.915 282 F CB 1.017 40.045 39.000 0.048 0.000 1.176 282 F HN 0.256 nan 8.300 nan 0.000 0.440 283 I N 8.400 128.616 120.570 -0.591 0.000 2.410 283 I HA 0.357 4.529 4.170 0.003 0.000 0.286 283 I C -2.315 173.391 176.117 -0.685 0.000 1.009 283 I CA -2.119 58.937 61.300 -0.406 0.000 1.111 283 I CB 1.972 39.860 38.000 -0.187 0.000 1.262 283 I HN 0.375 nan 8.210 nan 0.000 0.443 284 P HA 0.107 nan 4.420 nan 0.000 0.274 284 P C 0.168 177.387 177.300 -0.135 0.000 1.231 284 P CA -0.145 62.785 63.100 -0.283 0.000 0.790 284 P CB 0.696 32.398 31.700 0.002 0.000 0.951 285 G N 0.389 109.144 108.800 -0.075 0.000 2.265 285 G HA2 0.288 4.250 3.960 0.003 0.000 0.240 285 G HA3 0.288 4.250 3.960 0.003 0.000 0.240 285 G C 0.992 175.912 174.900 0.033 0.000 1.270 285 G CA 0.368 45.458 45.100 -0.016 0.000 0.901 285 G HN 0.906 nan 8.290 nan 0.000 0.507 286 G N -0.172 108.663 108.800 0.059 0.000 2.131 286 G HA2 0.292 4.254 3.960 0.003 0.000 0.223 286 G HA3 0.292 4.254 3.960 0.003 0.000 0.223 286 G C 0.286 175.323 174.900 0.229 0.000 0.990 286 G CA 0.616 45.823 45.100 0.180 0.000 0.671 286 G HN 2.108 nan 8.290 nan 0.000 0.521 287 A N -1.225 121.660 122.820 0.109 0.000 2.566 287 A HA 1.106 5.428 4.320 0.003 0.000 0.292 287 A C -0.089 177.525 177.584 0.051 0.000 1.112 287 A CA 0.272 52.365 52.037 0.093 0.000 0.707 287 A CB 1.299 20.326 19.000 0.046 0.000 1.302 287 A HN 2.077 nan 8.150 nan 0.000 0.409 288 A N -0.370 122.463 122.820 0.022 0.000 2.356 288 A HA 0.930 5.252 4.320 0.003 0.000 0.323 288 A C 0.200 177.795 177.584 0.019 0.000 1.119 288 A CA -0.059 52.001 52.037 0.038 0.000 0.790 288 A CB 1.450 20.453 19.000 0.006 0.000 1.273 288 A HN 2.160 nan 8.150 nan 0.000 0.452 289 G N -1.133 107.738 108.800 0.118 0.000 2.730 289 G HA2 0.826 4.788 3.960 0.003 0.000 0.289 289 G HA3 0.826 4.788 3.960 0.003 0.000 0.289 289 G C -0.881 174.159 174.900 0.234 0.000 1.341 289 G CA -0.109 45.087 45.100 0.161 0.000 0.932 289 G HN 1.803 nan 8.290 nan 0.000 0.481 290 A N -1.105 121.889 122.820 0.291 0.000 2.488 290 A HA 0.913 5.235 4.320 0.003 0.000 0.298 290 A C -0.484 177.319 177.584 0.365 0.000 1.044 290 A CA 0.023 52.272 52.037 0.354 0.000 0.693 290 A CB 1.570 20.791 19.000 0.369 0.000 1.272 290 A HN 2.143 nan 8.150 nan 0.000 0.402 291 A N 1.150 124.118 122.820 0.247 0.000 2.371 291 A HA 0.802 5.124 4.320 0.003 0.000 0.311 291 A C -1.336 176.382 177.584 0.222 0.000 1.068 291 A CA -0.407 51.642 52.037 0.019 0.000 0.744 291 A CB 0.867 19.626 19.000 -0.401 0.000 1.239 291 A HN 1.468 nan 8.150 nan 0.000 0.435 292 F N 2.255 122.264 119.950 0.099 0.000 2.444 292 F HA 0.683 5.212 4.527 0.003 0.000 0.342 292 F C -1.233 174.663 175.800 0.160 0.000 1.121 292 F CA -0.550 57.567 58.000 0.195 0.000 0.997 292 F CB 1.369 40.561 39.000 0.320 0.000 1.130 292 F HN 0.593 nan 8.300 nan 0.000 0.454 293 Y N 3.530 123.713 120.300 -0.195 0.000 2.470 293 Y HA 0.461 5.013 4.550 0.004 0.000 0.341 293 Y C -1.005 174.700 175.900 -0.324 0.000 1.021 293 Y CA -1.063 56.894 58.100 -0.240 0.000 1.025 293 Y CB 2.004 40.187 38.460 -0.462 0.000 1.266 293 Y HN 0.529 nan 8.280 nan 0.000 0.448 294 T N 7.069 121.175 114.554 -0.748 0.000 2.743 294 T HA 0.371 4.723 4.350 0.003 0.000 0.292 294 T C -0.624 173.445 174.700 -1.052 0.000 0.972 294 T CA -0.231 61.501 62.100 -0.612 0.000 0.967 294 T CB -0.337 68.387 68.868 -0.240 0.000 0.926 294 T HN 0.355 nan 8.240 nan 0.000 0.459 295 F N 2.693 122.275 119.950 -0.612 0.000 2.529 295 F HA 0.147 4.676 4.527 0.003 0.000 0.365 295 F C 1.781 177.444 175.800 -0.229 0.000 1.102 295 F CA 0.155 57.908 58.000 -0.411 0.000 1.271 295 F CB 0.844 39.721 39.000 -0.206 0.000 1.120 295 F HN 0.474 nan 8.300 nan 0.000 0.579 296 Q N 1.232 121.063 119.800 0.052 0.000 2.211 296 Q HA 0.175 4.517 4.340 0.003 0.000 0.242 296 Q C -0.288 175.740 176.000 0.046 0.000 0.825 296 Q CA 0.306 56.123 55.803 0.022 0.000 0.951 296 Q CB 1.147 29.870 28.738 -0.026 0.000 1.130 296 Q HN 0.608 nan 8.270 nan 0.000 0.496 297 Q N 1.019 120.935 119.800 0.194 0.000 2.372 297 Q HA 0.476 4.818 4.340 0.003 0.000 0.273 297 Q C -2.513 173.704 176.000 0.361 0.000 1.078 297 Q CA -1.779 54.096 55.803 0.120 0.000 0.806 297 Q CB 3.010 31.723 28.738 -0.043 0.000 1.332 297 Q HN -0.018 nan 8.270 nan 0.000 0.435 298 P HA 0.557 nan 4.420 nan 0.000 0.278 298 P C -0.001 177.532 177.300 0.389 0.000 1.266 298 P CA 0.250 63.556 63.100 0.343 0.000 0.807 298 P CB 1.260 33.125 31.700 0.275 0.000 1.094 299 G N -0.199 108.784 108.800 0.305 0.000 2.362 299 G HA2 -0.010 3.952 3.960 0.003 0.000 0.517 299 G HA3 -0.010 3.952 3.960 0.003 0.000 0.517 299 G C -1.356 173.680 174.900 0.227 0.000 1.256 299 G CA -0.776 44.448 45.100 0.206 0.000 1.027 299 G HN 0.452 nan 8.290 nan 0.000 0.491 300 I N 0.965 121.599 120.570 0.107 0.000 2.395 300 I HA 0.499 4.671 4.170 0.003 0.000 0.289 300 I C -0.225 175.962 176.117 0.115 0.000 1.023 300 I CA -0.658 60.715 61.300 0.121 0.000 1.350 300 I CB 0.364 38.341 38.000 -0.039 0.000 1.409 300 I HN 0.403 nan 8.210 nan 0.000 0.507 301 Y N 3.574 123.992 120.300 0.198 0.000 2.487 301 Y HA 0.683 5.235 4.550 0.003 0.000 0.337 301 Y C 0.427 176.523 175.900 0.327 0.000 1.076 301 Y CA -1.136 57.131 58.100 0.278 0.000 1.115 301 Y CB 1.697 40.384 38.460 0.377 0.000 1.235 301 Y HN 0.615 nan 8.280 nan 0.000 0.468 302 A N 2.050 125.171 122.820 0.502 0.000 2.318 302 A HA 0.592 4.914 4.320 0.003 0.000 0.324 302 A C -2.081 175.835 177.584 0.553 0.000 1.170 302 A CA -0.608 51.764 52.037 0.557 0.000 0.810 302 A CB 0.351 19.647 19.000 0.493 0.000 1.198 302 A HN 0.694 nan 8.150 nan 0.000 0.484 303 Y N 3.136 123.678 120.300 0.403 0.000 2.328 303 Y HA 0.550 5.102 4.550 0.004 0.000 0.336 303 Y C -0.374 175.700 175.900 0.289 0.000 0.960 303 Y CA -0.653 57.643 58.100 0.328 0.000 1.134 303 Y CB 1.571 40.254 38.460 0.372 0.000 1.166 303 Y HN 0.891 nan 8.280 nan 0.000 0.464 304 V N 3.157 122.943 119.914 -0.213 0.000 3.130 304 V HA 0.550 4.672 4.120 0.003 0.000 0.310 304 V C -1.011 174.965 176.094 -0.196 0.000 1.158 304 V CA -1.222 61.004 62.300 -0.124 0.000 1.029 304 V CB 1.961 33.640 31.823 -0.239 0.000 1.057 304 V HN 0.831 nan 8.190 nan 0.000 0.436 305 N N 1.562 120.218 118.700 -0.074 0.000 2.420 305 N HA 0.112 4.854 4.740 0.003 0.000 0.262 305 N C 0.312 175.736 175.510 -0.142 0.000 1.144 305 N CA 0.138 53.118 53.050 -0.116 0.000 0.952 305 N CB 0.294 38.728 38.487 -0.088 0.000 1.081 305 N HN 0.963 nan 8.380 nan 0.000 0.480 306 H N 3.213 122.181 119.070 -0.171 0.000 2.592 306 H HA 0.050 4.608 4.556 0.003 0.000 0.291 306 H C -0.310 174.967 175.328 -0.085 0.000 1.052 306 H CA -0.009 55.956 56.048 -0.138 0.000 1.175 306 H CB -0.138 29.525 29.762 -0.166 0.000 1.378 306 H HN 0.527 nan 8.280 nan 0.000 0.576 307 N N 1.503 120.210 118.700 0.012 0.000 2.402 307 N HA -0.018 4.724 4.740 0.003 0.000 0.252 307 N C 1.077 176.542 175.510 -0.075 0.000 1.118 307 N CA -0.161 52.889 53.050 -0.001 0.000 0.945 307 N CB 0.434 38.919 38.487 -0.004 0.000 1.147 307 N HN 0.357 nan 8.380 nan 0.000 0.495 308 L N 3.770 124.954 121.223 -0.065 0.000 2.362 308 L HA -0.080 4.262 4.340 0.003 0.000 0.219 308 L C 1.893 178.780 176.870 0.027 0.000 1.134 308 L CA 0.681 55.499 54.840 -0.037 0.000 0.807 308 L CB -0.096 41.965 42.059 0.003 0.000 0.927 308 L HN 0.581 nan 8.230 nan 0.000 0.447 309 I N -0.281 120.284 120.570 -0.009 0.000 2.286 309 I HA -0.228 3.944 4.170 0.003 0.000 0.245 309 I C 2.364 178.440 176.117 -0.068 0.000 1.104 309 I CA 1.220 62.511 61.300 -0.015 0.000 1.397 309 I CB -0.239 37.750 38.000 -0.018 0.000 1.072 309 I HN 0.239 nan 8.210 nan 0.000 0.417 310 E N 1.102 121.241 120.200 -0.101 0.000 2.110 310 E HA -0.209 4.143 4.350 0.003 0.000 0.193 310 E C 2.325 178.770 176.600 -0.259 0.000 0.988 310 E CA 1.314 57.620 56.400 -0.157 0.000 0.804 310 E CB -0.179 29.438 29.700 -0.138 0.000 0.745 310 E HN 0.530 nan 8.360 nan 0.000 0.458 311 A N 0.446 123.069 122.820 -0.328 0.000 1.854 311 A HA -0.081 4.241 4.320 0.003 0.000 0.214 311 A C 1.691 178.878 177.584 -0.663 0.000 1.192 311 A CA 1.088 52.753 52.037 -0.619 0.000 0.611 311 A CB -0.404 18.077 19.000 -0.866 0.000 0.832 311 A HN 0.209 nan 8.150 nan 0.000 0.442 312 F N -1.230 118.638 119.950 -0.136 0.000 2.720 312 F HA 0.201 4.730 4.527 0.003 0.000 0.301 312 F C 2.210 177.955 175.800 -0.092 0.000 1.103 312 F CA 0.177 58.114 58.000 -0.104 0.000 1.291 312 F CB 0.571 39.517 39.000 -0.089 0.000 1.086 312 F HN 0.114 nan 8.300 nan 0.000 0.592 313 E N 0.054 120.270 120.200 0.026 0.000 2.244 313 E HA 0.194 4.546 4.350 0.003 0.000 0.196 313 E C 1.992 178.542 176.600 -0.083 0.000 0.939 313 E CA 0.630 57.019 56.400 -0.018 0.000 0.884 313 E CB 0.283 29.971 29.700 -0.021 0.000 0.850 313 E HN 0.371 nan 8.360 nan 0.000 0.481 314 L N -0.898 120.248 121.223 -0.129 0.000 2.590 314 L HA 0.300 4.642 4.340 0.003 0.000 0.227 314 L C 1.323 178.084 176.870 -0.181 0.000 1.099 314 L CA 0.650 55.388 54.840 -0.169 0.000 0.872 314 L CB 0.496 42.456 42.059 -0.165 0.000 1.088 314 L HN 0.246 nan 8.230 nan 0.000 0.479 315 G N 0.043 108.705 108.800 -0.230 0.000 2.227 315 G HA2 -0.159 3.803 3.960 0.003 0.000 0.168 315 G HA3 -0.159 3.803 3.960 0.003 0.000 0.168 315 G C 0.418 175.024 174.900 -0.490 0.000 1.006 315 G CA -0.144 44.795 45.100 -0.269 0.000 0.684 315 G HN 0.278 nan 8.290 nan 0.000 0.489 316 A N 0.297 122.745 122.820 -0.620 0.000 3.168 316 A HA 0.854 5.176 4.320 0.003 0.000 0.260 316 A C 0.641 177.640 177.584 -0.975 0.000 1.598 316 A CA 1.057 52.438 52.037 -1.093 0.000 1.285 316 A CB -0.602 17.929 19.000 -0.781 0.000 1.149 316 A HN 1.988 nan 8.150 nan 0.000 0.630 317 A N 0.449 122.835 122.820 -0.722 0.000 2.408 317 A HA 0.814 5.136 4.320 0.003 0.000 0.295 317 A C -0.146 177.440 177.584 0.002 0.000 1.040 317 A CA 0.185 52.052 52.037 -0.285 0.000 0.707 317 A CB 1.034 19.736 19.000 -0.496 0.000 1.235 317 A HN 1.604 nan 8.150 nan 0.000 0.418 318 A N 1.728 124.724 122.820 0.294 0.000 2.346 318 A HA 0.902 5.224 4.320 0.003 0.000 0.313 318 A C -0.596 177.100 177.584 0.188 0.000 1.140 318 A CA -0.545 51.589 52.037 0.160 0.000 0.826 318 A CB 0.907 20.027 19.000 0.201 0.000 1.332 318 A HN 0.959 nan 8.150 nan 0.000 0.457 319 H N -1.307 117.804 119.070 0.068 0.000 2.679 319 H HA 0.571 5.129 4.556 0.003 0.000 0.367 319 H C -1.673 173.629 175.328 -0.043 0.000 1.162 319 H CA -0.420 55.702 56.048 0.123 0.000 1.181 319 H CB 1.925 31.747 29.762 0.100 0.000 1.693 319 H HN 0.518 nan 8.280 nan 0.000 0.538 320 F N 1.333 121.424 119.950 0.236 0.000 2.469 320 F HA 0.360 4.889 4.527 0.003 0.000 0.332 320 F C -0.024 175.846 175.800 0.116 0.000 1.103 320 F CA -0.781 57.265 58.000 0.076 0.000 0.979 320 F CB 1.559 40.559 39.000 -0.000 0.000 1.137 320 F HN 0.200 nan 8.300 nan 0.000 0.463 321 K N 3.047 123.564 120.400 0.194 0.000 2.265 321 K HA 0.631 4.953 4.320 0.003 0.000 0.267 321 K C -1.379 175.280 176.600 0.099 0.000 0.994 321 K CA -0.667 55.712 56.287 0.154 0.000 0.860 321 K CB 2.101 34.660 32.500 0.098 0.000 1.099 321 K HN 0.307 nan 8.250 nan 0.000 0.448 322 V N 2.638 122.624 119.914 0.120 0.000 2.448 322 V HA 0.265 4.387 4.120 0.003 0.000 0.295 322 V C 0.295 176.441 176.094 0.087 0.000 1.025 322 V CA -0.877 61.432 62.300 0.016 0.000 0.859 322 V CB 1.647 33.441 31.823 -0.048 0.000 0.988 322 V HN 0.911 nan 8.190 nan 0.000 0.431 323 T N 1.286 115.870 114.554 0.050 0.000 2.902 323 T HA 0.908 5.260 4.350 0.003 0.000 0.280 323 T C 0.299 175.050 174.700 0.085 0.000 0.992 323 T CA 0.197 62.341 62.100 0.073 0.000 1.015 323 T CB 1.752 70.653 68.868 0.055 0.000 1.044 323 T HN 1.794 nan 8.240 nan 0.000 0.520 324 G N 0.166 109.024 108.800 0.097 0.000 2.334 324 G HA2 0.163 4.125 3.960 0.003 0.000 0.315 324 G HA3 0.163 4.125 3.960 0.003 0.000 0.315 324 G C -1.374 173.602 174.900 0.127 0.000 1.284 324 G CA -0.622 44.536 45.100 0.097 0.000 0.985 324 G HN 1.014 nan 8.290 nan 0.000 0.504 325 E N -0.034 120.235 120.200 0.116 0.000 2.197 325 E HA 0.368 4.720 4.350 0.003 0.000 0.281 325 E C -0.073 176.634 176.600 0.178 0.000 0.995 325 E CA -0.941 55.543 56.400 0.141 0.000 0.808 325 E CB 0.811 30.570 29.700 0.098 0.000 1.093 325 E HN 0.585 nan 8.360 nan 0.000 0.394 326 W N 5.144 126.477 121.300 0.055 0.000 2.181 326 W HA 0.076 4.737 4.660 0.002 0.000 0.335 326 W C -0.567 175.985 176.519 0.054 0.000 1.310 326 W CA -0.130 57.250 57.345 0.059 0.000 1.226 326 W CB 0.834 30.322 29.460 0.046 0.000 1.155 326 W HN 0.513 nan 8.180 nan 0.000 0.565 327 N N 4.544 122.823 118.700 -0.703 0.000 2.621 327 N HA 0.028 4.770 4.740 0.003 0.000 0.237 327 N C 0.334 175.585 175.510 -0.432 0.000 0.997 327 N CA -0.077 52.720 53.050 -0.421 0.000 0.918 327 N CB 0.456 38.743 38.487 -0.334 0.000 1.122 327 N HN 0.360 nan 8.380 nan 0.000 0.510 328 D N 1.357 121.742 120.400 -0.024 0.000 2.312 328 D HA -0.144 4.498 4.640 0.003 0.000 0.211 328 D C 0.833 177.175 176.300 0.071 0.000 0.964 328 D CA 0.678 54.778 54.000 0.166 0.000 0.877 328 D CB 0.441 41.381 40.800 0.234 0.000 0.924 328 D HN 0.620 nan 8.370 nan 0.000 0.515 329 D N 0.783 121.184 120.400 0.002 0.000 2.097 329 D HA -0.096 4.546 4.640 0.003 0.000 0.197 329 D C 2.298 178.588 176.300 -0.017 0.000 0.984 329 D CA 0.655 54.654 54.000 -0.001 0.000 0.826 329 D CB -0.158 40.634 40.800 -0.013 0.000 0.973 329 D HN 0.144 nan 8.370 nan 0.000 0.460 330 L N -1.097 120.080 121.223 -0.076 0.000 2.083 330 L HA 0.012 4.354 4.340 0.003 0.000 0.209 330 L C 1.278 178.134 176.870 -0.024 0.000 1.083 330 L CA 0.615 55.410 54.840 -0.075 0.000 0.752 330 L CB -0.108 41.862 42.059 -0.148 0.000 0.899 330 L HN 0.195 nan 8.230 nan 0.000 0.433 331 M N -1.447 118.151 119.600 -0.002 0.000 2.333 331 M HA 0.286 4.768 4.480 0.003 0.000 0.286 331 M C -1.466 175.059 176.300 0.375 0.000 1.113 331 M CA -0.129 55.273 55.300 0.169 0.000 0.959 331 M CB 2.251 34.982 32.600 0.219 0.000 1.776 331 M HN -0.244 nan 8.290 nan 0.000 0.492 332 T N 1.443 116.169 114.554 0.287 0.000 2.923 332 T HA 0.423 4.775 4.350 0.003 0.000 0.311 332 T C -1.484 173.303 174.700 0.145 0.000 1.183 332 T CA -0.358 61.905 62.100 0.272 0.000 1.020 332 T CB 1.935 70.930 68.868 0.212 0.000 1.165 332 T HN 0.669 nan 8.240 nan 0.000 0.482 333 S N 3.022 118.769 115.700 0.079 0.000 2.411 333 S HA 0.296 4.768 4.470 0.003 0.000 0.304 333 S C 1.371 175.988 174.600 0.027 0.000 1.098 333 S CA -0.648 57.569 58.200 0.029 0.000 1.068 333 S CB -0.075 63.111 63.200 -0.025 0.000 1.032 333 S HN 0.536 nan 8.310 nan 0.000 0.511 334 V N 5.168 125.103 119.914 0.034 0.000 2.379 334 V HA 0.094 4.216 4.120 0.003 0.000 0.245 334 V C 0.658 176.761 176.094 0.015 0.000 1.044 334 V CA 1.088 63.405 62.300 0.028 0.000 1.036 334 V CB -0.376 31.465 31.823 0.031 0.000 0.664 334 V HN 0.739 nan 8.190 nan 0.000 0.453 335 L N 0.200 121.428 121.223 0.009 0.000 2.446 335 L HA 0.765 5.107 4.340 0.003 0.000 0.268 335 L C -0.037 176.830 176.870 -0.005 0.000 0.975 335 L CA -0.439 54.402 54.840 0.002 0.000 0.848 335 L CB 1.039 43.100 42.059 0.003 0.000 1.225 335 L HN 0.044 nan 8.230 nan 0.000 0.410 336 A N 5.680 128.492 122.820 -0.014 0.000 2.466 336 A HA 0.552 4.874 4.320 0.003 0.000 0.238 336 A C -2.195 175.378 177.584 -0.018 0.000 1.074 336 A CA -0.852 51.171 52.037 -0.022 0.000 0.774 336 A CB -0.772 18.209 19.000 -0.031 0.000 1.015 336 A HN 0.667 nan 8.150 nan 0.000 0.498 337 P HA 0.072 nan 4.420 nan 0.000 0.257 337 P C -0.434 176.856 177.300 -0.016 0.000 1.162 337 P CA 1.004 64.094 63.100 -0.018 0.000 0.762 337 P CB 0.214 31.900 31.700 -0.022 0.000 0.753 338 S N 1.483 117.175 115.700 -0.013 0.000 2.547 338 S HA 0.740 5.212 4.470 0.003 0.000 0.270 338 S C -0.149 174.445 174.600 -0.009 0.000 1.150 338 S CA -0.834 57.359 58.200 -0.011 0.000 0.850 338 S CB 1.586 64.780 63.200 -0.010 0.000 1.118 338 S HN 0.444 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925