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 2gs9_1_B DATA FIRST_RESID 2 DATA SEQUENCE DPFASLAEAY EAWYGTPLGA YVIAEEERAL KGLLPPGESL LEVGAGTGYW DATA SEQUENCE LRRLPYPQKV GVEPSEAXLA VGRRRAPEAT WVRAWGEALP FPGESFDVVL DATA SEQUENCE LFTTLEFVED VERVLLEARR VLRPGGALVV GVLEALSPWA ALYRRLGEKG DATA SEQUENCE VLPWAQARFL AREDLKALLG PPEAEGEAVF LAPEAHPPYE EADLAGRRAG DATA SEQUENCE NRPALYLGRW R 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.325 176.300 0.042 0.000 2.045 2 D CA 0.000 54.054 54.000 0.090 0.000 0.868 2 D CB 0.000 40.851 40.800 0.084 0.000 0.688 3 P HA -0.082 nan 4.420 nan 0.000 0.218 3 P C 1.051 178.142 177.300 -0.349 0.000 1.148 3 P CA 0.831 63.807 63.100 -0.207 0.000 0.822 3 P CB -0.005 31.495 31.700 -0.333 0.000 0.784 4 F N -0.036 119.789 119.950 -0.208 0.000 2.773 4 F HA 0.344 4.871 4.527 -0.000 0.000 0.304 4 F C 2.407 178.118 175.800 -0.147 0.000 1.129 4 F CA 0.051 57.920 58.000 -0.219 0.000 1.378 4 F CB -1.169 37.649 39.000 -0.305 0.000 1.095 4 F HN -0.082 nan 8.300 nan 0.000 0.565 5 A N 0.165 123.004 122.820 0.033 0.000 2.054 5 A HA -0.245 4.075 4.320 -0.000 0.000 0.223 5 A C 2.002 179.583 177.584 -0.006 0.000 1.169 5 A CA 2.228 54.270 52.037 0.008 0.000 0.655 5 A CB -0.781 18.220 19.000 0.000 0.000 0.812 5 A HN 0.370 nan 8.150 nan 0.000 0.462 6 S N -2.347 113.344 115.700 -0.015 0.000 2.952 6 S HA 0.484 4.954 4.470 -0.000 0.000 0.251 6 S C 0.647 175.246 174.600 -0.003 0.000 1.021 6 S CA -0.114 58.079 58.200 -0.012 0.000 1.067 6 S CB -0.320 62.869 63.200 -0.017 0.000 1.002 6 S HN 0.338 nan 8.310 nan 0.000 0.574 7 L N 0.243 121.474 121.223 0.014 0.000 2.638 7 L HA 0.486 4.825 4.340 -0.000 0.000 0.232 7 L C 2.666 179.605 176.870 0.115 0.000 1.099 7 L CA 0.506 55.382 54.840 0.059 0.000 0.883 7 L CB -0.465 41.626 42.059 0.054 0.000 1.136 7 L HN 0.390 nan 8.230 nan 0.000 0.492 8 A N 0.816 123.665 122.820 0.049 0.000 1.903 8 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 8 A C 2.240 179.854 177.584 0.051 0.000 1.191 8 A CA 1.896 53.935 52.037 0.004 0.000 0.638 8 A CB -0.304 18.660 19.000 -0.060 0.000 0.823 8 A HN 0.343 nan 8.150 nan 0.000 0.451 9 E N -0.551 119.672 120.200 0.038 0.000 2.047 9 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 9 E C 2.087 178.729 176.600 0.070 0.000 0.987 9 E CA 1.393 57.817 56.400 0.040 0.000 0.799 9 E CB -0.510 29.201 29.700 0.019 0.000 0.752 9 E HN 0.587 nan 8.360 nan 0.000 0.449 10 A N -0.191 122.674 122.820 0.076 0.000 2.275 10 A HA -0.012 4.307 4.320 -0.000 0.000 0.212 10 A C 1.720 179.351 177.584 0.077 0.000 1.201 10 A CA -0.114 51.964 52.037 0.068 0.000 0.843 10 A CB -0.444 18.584 19.000 0.047 0.000 0.873 10 A HN 0.230 nan 8.150 nan 0.000 0.492 11 Y N 1.387 121.681 120.300 -0.011 0.000 2.069 11 Y HA -0.295 4.254 4.550 -0.000 0.000 0.278 11 Y C 1.931 177.779 175.900 -0.086 0.000 1.175 11 Y CA 2.607 60.690 58.100 -0.028 0.000 1.134 11 Y CB -0.022 38.438 38.460 0.001 0.000 0.965 11 Y HN 0.479 nan 8.280 nan 0.000 0.498 12 E N -0.426 119.799 120.200 0.042 0.000 2.502 12 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 12 E C 2.148 178.708 176.600 -0.066 0.000 1.062 12 E CA 0.270 56.648 56.400 -0.036 0.000 0.867 12 E CB -0.092 29.786 29.700 0.296 0.000 0.888 12 E HN 0.573 nan 8.360 nan 0.000 0.510 13 A N 1.380 124.181 122.820 -0.031 0.000 1.869 13 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 13 A C 1.857 179.466 177.584 0.042 0.000 1.203 13 A CA 1.633 53.686 52.037 0.027 0.000 0.638 13 A CB -1.126 17.902 19.000 0.047 0.000 0.831 13 A HN 0.568 nan 8.150 nan 0.000 0.450 14 W N -0.060 121.116 121.300 -0.207 0.000 2.308 14 W HA -0.266 4.394 4.660 -0.000 0.000 0.301 14 W C 1.681 178.169 176.519 -0.052 0.000 1.220 14 W CA 2.027 59.282 57.345 -0.149 0.000 1.240 14 W CB -0.710 28.621 29.460 -0.215 0.000 1.142 14 W HN 0.490 nan 8.180 nan 0.000 0.521 15 Y N 0.133 120.386 120.300 -0.079 0.000 2.639 15 Y HA -0.070 4.480 4.550 -0.000 0.000 0.289 15 Y C 2.518 178.296 175.900 -0.203 0.000 1.155 15 Y CA 1.115 59.069 58.100 -0.243 0.000 1.379 15 Y CB -1.482 36.895 38.460 -0.138 0.000 0.967 15 Y HN 0.100 nan 8.280 nan 0.000 0.569 16 G N -0.929 107.866 108.800 -0.008 0.000 2.603 16 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.214 16 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.214 16 G C 0.813 175.684 174.900 -0.049 0.000 1.140 16 G CA 0.541 45.640 45.100 -0.002 0.000 0.800 16 G HN 0.404 nan 8.290 nan 0.000 0.533 17 T N -1.330 113.140 114.554 -0.140 0.000 2.868 17 T HA 0.351 4.701 4.350 -0.000 0.000 0.292 17 T C -1.369 173.261 174.700 -0.115 0.000 1.028 17 T CA -1.217 60.819 62.100 -0.107 0.000 1.059 17 T CB 1.935 70.738 68.868 -0.107 0.000 0.991 17 T HN -0.169 nan 8.240 nan 0.000 0.531 18 P HA -0.094 nan 4.420 nan 0.000 0.215 18 P C 1.671 179.014 177.300 0.071 0.000 1.157 18 P CA 0.459 63.642 63.100 0.138 0.000 0.874 18 P CB -0.039 31.822 31.700 0.270 0.000 0.790 19 L N -0.456 120.706 121.223 -0.102 0.000 2.027 19 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 19 L C 2.325 178.938 176.870 -0.428 0.000 1.074 19 L CA 2.378 56.952 54.840 -0.443 0.000 0.745 19 L CB -1.704 40.251 42.059 -0.174 0.000 0.898 19 L HN -0.045 nan 8.230 nan 0.000 0.433 20 G N -0.830 107.430 108.800 -0.900 0.000 2.476 20 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 20 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 20 G C 1.627 176.185 174.900 -0.569 0.000 1.164 20 G CA 1.147 45.271 45.100 -1.627 0.000 0.768 20 G HN 0.661 nan 8.290 nan 0.000 0.560 21 A N 0.008 122.645 122.820 -0.305 0.000 1.892 21 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 21 A C 2.247 179.795 177.584 -0.061 0.000 1.188 21 A CA 1.953 53.925 52.037 -0.108 0.000 0.631 21 A CB -0.810 18.179 19.000 -0.018 0.000 0.822 21 A HN 0.532 nan 8.150 nan 0.000 0.447 22 Y N 0.538 120.760 120.300 -0.129 0.000 2.114 22 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 22 Y C 2.412 178.278 175.900 -0.056 0.000 1.143 22 Y CA 1.999 60.063 58.100 -0.060 0.000 1.135 22 Y CB -0.493 37.913 38.460 -0.090 0.000 0.980 22 Y HN 0.069 nan 8.280 nan 0.000 0.499 23 V N 0.212 120.096 119.914 -0.050 0.000 2.220 23 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 23 V C 2.345 178.390 176.094 -0.081 0.000 1.049 23 V CA 2.134 64.408 62.300 -0.043 0.000 1.003 23 V CB -0.936 30.946 31.823 0.097 0.000 0.634 23 V HN 0.486 nan 8.190 nan 0.000 0.444 24 I N 0.464 120.986 120.570 -0.080 0.000 2.335 24 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 24 I C 2.304 178.375 176.117 -0.077 0.000 1.129 24 I CA 1.683 62.891 61.300 -0.154 0.000 1.402 24 I CB -0.693 36.944 38.000 -0.605 0.000 1.069 24 I HN 0.220 nan 8.210 nan 0.000 0.424 25 A N -0.492 122.256 122.820 -0.121 0.000 1.929 25 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 25 A C 2.211 179.734 177.584 -0.102 0.000 1.176 25 A CA 1.336 53.321 52.037 -0.088 0.000 0.628 25 A CB -0.544 18.387 19.000 -0.116 0.000 0.816 25 A HN 0.410 nan 8.150 nan 0.000 0.444 26 E N 0.305 120.374 120.200 -0.218 0.000 2.106 26 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 26 E C 1.938 178.514 176.600 -0.039 0.000 0.984 26 E CA 1.283 57.572 56.400 -0.186 0.000 0.806 26 E CB -0.298 29.220 29.700 -0.304 0.000 0.750 26 E HN 0.763 nan 8.360 nan 0.000 0.458 27 E N 0.572 120.790 120.200 0.031 0.000 2.072 27 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 27 E C 2.110 178.768 176.600 0.095 0.000 0.985 27 E CA 0.770 57.251 56.400 0.135 0.000 0.801 27 E CB -0.111 29.787 29.700 0.329 0.000 0.750 27 E HN 0.312 nan 8.360 nan 0.000 0.452 28 E N 1.341 121.652 120.200 0.185 0.000 2.085 28 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 28 E C 2.250 178.864 176.600 0.023 0.000 0.994 28 E CA 0.976 57.477 56.400 0.168 0.000 0.801 28 E CB 0.039 29.919 29.700 0.300 0.000 0.743 28 E HN 0.049 nan 8.360 nan 0.000 0.453 29 R N -0.097 120.412 120.500 0.014 0.000 2.073 29 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 29 R C 2.264 178.550 176.300 -0.023 0.000 1.134 29 R CA 1.379 57.474 56.100 -0.009 0.000 0.952 29 R CB -0.300 29.992 30.300 -0.013 0.000 0.850 29 R HN 0.213 nan 8.270 nan 0.000 0.433 30 A N 1.044 123.852 122.820 -0.020 0.000 1.902 30 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 30 A C 2.017 179.563 177.584 -0.064 0.000 1.181 30 A CA 1.222 53.241 52.037 -0.031 0.000 0.623 30 A CB -0.608 18.381 19.000 -0.018 0.000 0.818 30 A HN 0.381 nan 8.150 nan 0.000 0.443 31 L N 0.004 121.169 121.223 -0.096 0.000 1.994 31 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 31 L C 2.193 178.988 176.870 -0.125 0.000 1.071 31 L CA 2.326 57.070 54.840 -0.160 0.000 0.745 31 L CB -0.620 41.195 42.059 -0.407 0.000 0.892 31 L HN 0.345 nan 8.230 nan 0.000 0.431 32 K N -0.654 119.684 120.400 -0.103 0.000 2.147 32 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 32 K C 1.921 178.488 176.600 -0.054 0.000 1.049 32 K CA 1.097 57.343 56.287 -0.068 0.000 0.936 32 K CB -0.647 31.824 32.500 -0.049 0.000 0.722 32 K HN 0.574 nan 8.250 nan 0.000 0.446 33 G N 0.816 109.586 108.800 -0.051 0.000 2.471 33 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 33 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 33 G C 1.254 176.125 174.900 -0.049 0.000 1.125 33 G CA 0.318 45.392 45.100 -0.043 0.000 0.775 33 G HN 0.115 nan 8.290 nan 0.000 0.548 34 L N -0.072 121.116 121.223 -0.059 0.000 2.590 34 L HA 0.493 4.833 4.340 -0.000 0.000 0.227 34 L C 0.933 177.782 176.870 -0.033 0.000 1.099 34 L CA -0.082 54.719 54.840 -0.064 0.000 0.872 34 L CB 0.134 42.135 42.059 -0.097 0.000 1.088 34 L HN -0.006 nan 8.230 nan 0.000 0.479 35 L N 3.033 124.250 121.223 -0.011 0.000 2.418 35 L HA 0.206 4.546 4.340 -0.000 0.000 0.274 35 L C -1.692 175.224 176.870 0.076 0.000 1.135 35 L CA -1.235 53.642 54.840 0.063 0.000 0.870 35 L CB 0.154 42.268 42.059 0.093 0.000 1.154 35 L HN 0.104 nan 8.230 nan 0.000 0.462 36 P HA 0.418 nan 4.420 nan 0.000 0.279 36 P C -2.670 174.728 177.300 0.164 0.000 1.276 36 P CA -1.673 61.487 63.100 0.100 0.000 0.801 36 P CB 0.056 31.799 31.700 0.070 0.000 1.127 37 P HA 0.472 nan 4.420 nan 0.000 0.272 37 P C -0.116 177.301 177.300 0.195 0.000 1.223 37 P CA 0.413 63.575 63.100 0.103 0.000 0.784 37 P CB 0.159 31.887 31.700 0.048 0.000 0.923 38 G N 0.662 109.601 108.800 0.233 0.000 2.328 38 G HA2 0.145 4.105 3.960 -0.000 0.000 0.299 38 G HA3 0.145 4.105 3.960 -0.000 0.000 0.299 38 G C -0.302 174.769 174.900 0.285 0.000 1.435 38 G CA -0.478 44.764 45.100 0.236 0.000 0.865 38 G HN 0.297 nan 8.290 nan 0.000 0.601 39 E N -0.642 119.657 120.200 0.165 0.000 2.206 39 E HA 0.137 4.487 4.350 -0.000 0.000 0.195 39 E C 1.328 178.005 176.600 0.129 0.000 0.935 39 E CA 1.190 57.674 56.400 0.139 0.000 0.875 39 E CB 0.588 30.322 29.700 0.056 0.000 0.841 39 E HN 0.655 nan 8.360 nan 0.000 0.477 40 S N 1.019 116.743 115.700 0.041 0.000 2.482 40 S HA 0.646 5.116 4.470 -0.000 0.000 0.303 40 S C -0.492 174.057 174.600 -0.086 0.000 1.091 40 S CA -0.929 57.283 58.200 0.021 0.000 1.057 40 S CB 2.044 65.251 63.200 0.012 0.000 1.031 40 S HN 0.089 nan 8.310 nan 0.000 0.485 41 L N 2.779 123.931 121.223 -0.118 0.000 2.386 41 L HA 0.829 5.169 4.340 -0.000 0.000 0.271 41 L C -1.651 174.989 176.870 -0.382 0.000 0.993 41 L CA -0.898 53.734 54.840 -0.346 0.000 0.819 41 L CB 1.939 43.714 42.059 -0.473 0.000 1.294 41 L HN 0.832 nan 8.230 nan 0.000 0.414 42 L N 3.901 124.716 121.223 -0.680 0.000 2.349 42 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 42 L C -0.947 175.606 176.870 -0.528 0.000 0.996 42 L CA 0.011 54.285 54.840 -0.945 0.000 0.825 42 L CB 1.638 42.574 42.059 -1.872 0.000 1.243 42 L HN 0.791 nan 8.230 nan 0.000 0.412 43 E N 4.286 124.253 120.200 -0.388 0.000 2.114 43 E HA 0.427 4.777 4.350 -0.000 0.000 0.266 43 E C -1.438 175.052 176.600 -0.184 0.000 0.896 43 E CA -0.750 55.515 56.400 -0.224 0.000 0.750 43 E CB 1.518 31.136 29.700 -0.136 0.000 1.121 43 E HN 0.574 nan 8.360 nan 0.000 0.413 44 V N 3.912 123.753 119.914 -0.121 0.000 2.455 44 V HA 0.364 4.484 4.120 -0.000 0.000 0.273 44 V C 1.002 177.082 176.094 -0.024 0.000 1.045 44 V CA 0.568 62.827 62.300 -0.068 0.000 0.976 44 V CB 0.894 32.694 31.823 -0.037 0.000 0.993 44 V HN 1.007 nan 8.190 nan 0.000 0.475 45 G N 4.349 113.121 108.800 -0.047 0.000 2.291 45 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.271 45 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.271 45 G C 0.771 175.660 174.900 -0.018 0.000 1.099 45 G CA 0.282 45.347 45.100 -0.058 0.000 0.919 45 G HN 1.378 nan 8.290 nan 0.000 0.496 46 A N -0.532 122.284 122.820 -0.007 0.000 2.178 46 A HA 0.445 4.765 4.320 -0.000 0.000 0.218 46 A C 3.004 180.686 177.584 0.163 0.000 1.157 46 A CA 1.958 54.031 52.037 0.060 0.000 0.689 46 A CB -0.588 18.322 19.000 -0.151 0.000 0.787 46 A HN 2.673 nan 8.150 nan 0.000 0.465 47 G N -0.363 108.454 108.800 0.028 0.000 2.690 47 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.334 47 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.334 47 G C 1.146 176.004 174.900 -0.069 0.000 1.250 47 G CA 2.149 47.154 45.100 -0.157 0.000 0.994 47 G HN 1.477 nan 8.290 nan 0.000 0.549 48 T N -1.200 113.285 114.554 -0.116 0.000 3.278 48 T HA 0.481 4.831 4.350 -0.000 0.000 0.251 48 T C 2.014 176.769 174.700 0.092 0.000 1.039 48 T CA 1.225 63.282 62.100 -0.071 0.000 0.935 48 T CB -0.106 68.740 68.868 -0.035 0.000 1.034 48 T HN 2.636 nan 8.240 nan 0.000 0.575 49 G N 0.912 109.910 108.800 0.331 0.000 2.203 49 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.263 49 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.263 49 G C 0.315 175.304 174.900 0.149 0.000 1.012 49 G CA 0.512 45.866 45.100 0.422 0.000 0.749 49 G HN 0.635 nan 8.290 nan 0.000 0.512 50 Y N -0.865 119.388 120.300 -0.079 0.000 2.151 50 Y HA -0.099 4.451 4.550 -0.000 0.000 0.284 50 Y C 2.533 178.192 175.900 -0.402 0.000 1.166 50 Y CA 2.659 60.564 58.100 -0.326 0.000 1.163 50 Y CB -0.176 37.944 38.460 -0.568 0.000 0.974 50 Y HN 0.460 nan 8.280 nan 0.000 0.511 51 W N -0.855 120.493 121.300 0.081 0.000 2.539 51 W HA 0.005 4.665 4.660 -0.000 0.000 0.281 51 W C 2.145 178.629 176.519 -0.059 0.000 1.220 51 W CA 0.221 57.540 57.345 -0.044 0.000 1.332 51 W CB -0.328 29.079 29.460 -0.087 0.000 1.095 51 W HN -0.056 nan 8.180 nan 0.000 0.571 52 L N 0.575 121.902 121.223 0.173 0.000 2.042 52 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 52 L C 2.631 179.536 176.870 0.058 0.000 1.076 52 L CA 1.410 56.298 54.840 0.080 0.000 0.749 52 L CB -0.696 41.370 42.059 0.012 0.000 0.893 52 L HN 0.012 nan 8.230 nan 0.000 0.432 53 R N 0.447 120.964 120.500 0.028 0.000 2.285 53 R HA -0.088 4.252 4.340 -0.000 0.000 0.213 53 R C 1.579 177.840 176.300 -0.064 0.000 1.068 53 R CA 0.881 56.966 56.100 -0.025 0.000 1.004 53 R CB 0.122 30.374 30.300 -0.080 0.000 0.873 53 R HN 0.339 nan 8.270 nan 0.000 0.467 54 R N -0.405 120.069 120.500 -0.044 0.000 2.509 54 R HA 0.273 4.613 4.340 -0.000 0.000 0.297 54 R C -0.385 175.927 176.300 0.020 0.000 0.951 54 R CA -0.222 55.858 56.100 -0.034 0.000 1.103 54 R CB 0.815 31.077 30.300 -0.063 0.000 1.283 54 R HN 0.087 nan 8.270 nan 0.000 0.534 55 L N 2.633 123.884 121.223 0.047 0.000 2.309 55 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 55 L C -1.181 175.660 176.870 -0.048 0.000 1.036 55 L CA -2.087 52.770 54.840 0.029 0.000 0.806 55 L CB 1.352 43.505 42.059 0.157 0.000 1.220 55 L HN -0.182 nan 8.230 nan 0.000 0.429 56 P HA -0.222 nan 4.420 nan 0.000 0.217 56 P C 0.110 177.270 177.300 -0.232 0.000 1.148 56 P CA 1.060 64.006 63.100 -0.257 0.000 0.828 56 P CB -0.062 31.418 31.700 -0.367 0.000 0.783 57 Y N 1.879 122.168 120.300 -0.017 0.000 2.865 57 Y HA -0.032 4.518 4.550 -0.000 0.000 0.338 57 Y C -0.307 175.585 175.900 -0.014 0.000 1.269 57 Y CA -1.528 56.563 58.100 -0.015 0.000 1.585 57 Y CB -1.096 37.353 38.460 -0.018 0.000 1.224 57 Y HN 0.162 nan 8.280 nan 0.000 0.554 58 P HA -0.230 nan 4.420 nan 0.000 0.216 58 P C -0.005 177.333 177.300 0.064 0.000 1.150 58 P CA 1.315 64.453 63.100 0.064 0.000 0.837 58 P CB 0.436 32.163 31.700 0.046 0.000 0.786 59 Q N 0.640 120.489 119.800 0.082 0.000 2.363 59 Q HA 0.294 4.634 4.340 -0.000 0.000 0.265 59 Q C -0.753 175.279 176.000 0.053 0.000 1.032 59 Q CA -0.688 55.145 55.803 0.050 0.000 0.746 59 Q CB 0.866 29.620 28.738 0.026 0.000 1.237 59 Q HN 0.083 nan 8.270 nan 0.000 0.475 60 K N 1.342 121.755 120.400 0.021 0.000 2.378 60 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 60 K C -1.200 175.334 176.600 -0.111 0.000 0.931 60 K CA -0.912 55.353 56.287 -0.036 0.000 0.794 60 K CB 2.145 34.625 32.500 -0.032 0.000 1.181 60 K HN 0.209 nan 8.250 nan 0.000 0.425 61 V N 1.075 120.882 119.914 -0.178 0.000 2.628 61 V HA 0.625 4.745 4.120 -0.000 0.000 0.306 61 V C -0.017 175.817 176.094 -0.434 0.000 1.045 61 V CA -0.704 61.447 62.300 -0.249 0.000 0.905 61 V CB 2.007 33.763 31.823 -0.112 0.000 0.997 61 V HN 0.979 nan 8.190 nan 0.000 0.436 62 G N 2.487 110.923 108.800 -0.605 0.000 2.487 62 G HA2 0.586 4.546 3.960 -0.000 0.000 0.314 62 G HA3 0.586 4.546 3.960 -0.000 0.000 0.314 62 G C -1.211 173.470 174.900 -0.366 0.000 1.267 62 G CA -0.401 44.254 45.100 -0.742 0.000 0.937 62 G HN 0.509 nan 8.290 nan 0.000 0.481 63 V N 2.269 122.068 119.914 -0.191 0.000 2.370 63 V HA 0.547 4.667 4.120 -0.000 0.000 0.279 63 V C -0.421 175.634 176.094 -0.065 0.000 1.029 63 V CA -0.472 61.796 62.300 -0.053 0.000 0.870 63 V CB 1.350 33.179 31.823 0.010 0.000 0.984 63 V HN 0.810 nan 8.190 nan 0.000 0.451 64 E N 8.172 128.341 120.200 -0.050 0.000 2.317 64 E HA 0.418 4.768 4.350 -0.000 0.000 0.270 64 E C -2.208 174.227 176.600 -0.275 0.000 0.899 64 E CA -1.726 54.610 56.400 -0.107 0.000 0.814 64 E CB 2.394 32.138 29.700 0.075 0.000 1.296 64 E HN 0.297 nan 8.360 nan 0.000 0.404 65 P HA -0.056 nan 4.420 nan 0.000 0.222 65 P C 0.372 177.381 177.300 -0.485 0.000 1.153 65 P CA 0.258 62.847 63.100 -0.851 0.000 0.798 65 P CB 0.402 31.254 31.700 -1.413 0.000 0.796 66 S N 0.134 115.647 115.700 -0.313 0.000 2.481 66 S HA 0.066 4.536 4.470 -0.000 0.000 0.276 66 S C 1.165 175.663 174.600 -0.170 0.000 1.247 66 S CA -0.287 57.797 58.200 -0.194 0.000 1.053 66 S CB 0.193 63.275 63.200 -0.197 0.000 0.925 66 S HN -0.009 nan 8.310 nan 0.000 0.491 67 E N 3.550 123.676 120.200 -0.122 0.000 2.150 67 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 67 E C 1.267 177.800 176.600 -0.112 0.000 0.985 67 E CA 0.824 57.160 56.400 -0.107 0.000 0.814 67 E CB -0.057 29.602 29.700 -0.068 0.000 0.752 67 E HN 0.837 nan 8.360 nan 0.000 0.466 71 A N 0.231 122.892 122.820 -0.264 0.000 1.917 71 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 71 A C 1.853 179.270 177.584 -0.278 0.000 1.182 71 A CA 2.501 54.398 52.037 -0.233 0.000 0.633 71 A CB -0.669 18.240 19.000 -0.151 0.000 0.819 71 A HN 0.284 nan 8.150 nan 0.000 0.448 72 V N -0.440 119.309 119.914 -0.275 0.000 2.346 72 V HA -0.073 4.047 4.120 -0.000 0.000 0.244 72 V C 2.829 178.699 176.094 -0.373 0.000 1.037 72 V CA 1.661 63.813 62.300 -0.247 0.000 1.029 72 V CB -1.560 30.164 31.823 -0.166 0.000 0.663 72 V HN 0.589 nan 8.190 nan 0.000 0.454 73 G N 1.716 110.167 108.800 -0.582 0.000 2.459 73 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 73 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 73 G C 1.590 175.674 174.900 -1.360 0.000 1.183 73 G CA 1.111 45.626 45.100 -0.974 0.000 0.776 73 G HN 0.590 nan 8.290 nan 0.000 0.552 74 R N 0.222 119.693 120.500 -1.714 0.000 2.200 74 R HA 0.018 4.357 4.340 -0.000 0.000 0.234 74 R C 2.317 178.320 176.300 -0.495 0.000 1.127 74 R CA 1.361 56.666 56.100 -1.324 0.000 0.989 74 R CB -0.417 29.418 30.300 -0.775 0.000 0.869 74 R HN 0.368 nan 8.270 nan 0.000 0.459 75 R N 0.930 121.191 120.500 -0.398 0.000 2.057 75 R HA 0.084 4.424 4.340 -0.000 0.000 0.224 75 R C 2.097 178.323 176.300 -0.123 0.000 1.136 75 R CA 0.740 56.721 56.100 -0.198 0.000 0.968 75 R CB 0.107 30.305 30.300 -0.171 0.000 0.863 75 R HN 0.193 nan 8.270 nan 0.000 0.433 76 R N -0.546 119.876 120.500 -0.129 0.000 2.276 76 R HA 0.093 4.433 4.340 -0.000 0.000 0.203 76 R C 0.091 176.401 176.300 0.016 0.000 1.017 76 R CA 0.774 56.844 56.100 -0.050 0.000 1.010 76 R CB 0.538 30.814 30.300 -0.040 0.000 0.900 76 R HN 0.069 nan 8.270 nan 0.000 0.469 77 A N 1.044 123.916 122.820 0.086 0.000 3.370 77 A HA 0.271 4.590 4.320 -0.000 0.000 0.295 77 A C -2.109 175.684 177.584 0.348 0.000 1.030 77 A CA -1.026 51.156 52.037 0.242 0.000 0.883 77 A CB 0.710 19.965 19.000 0.425 0.000 1.191 77 A HN -0.073 nan 8.150 nan 0.000 0.507 78 P HA -0.136 nan 4.420 nan 0.000 0.221 78 P C 0.610 178.009 177.300 0.166 0.000 1.150 78 P CA 0.979 64.173 63.100 0.156 0.000 0.800 78 P CB 0.287 32.025 31.700 0.062 0.000 0.787 79 E N -0.159 120.118 120.200 0.128 0.000 2.526 79 E HA 0.180 4.530 4.350 -0.000 0.000 0.198 79 E C 0.669 177.318 176.600 0.082 0.000 1.091 79 E CA 0.000 56.453 56.400 0.087 0.000 0.880 79 E CB 0.007 29.741 29.700 0.056 0.000 0.873 79 E HN 0.261 nan 8.360 nan 0.000 0.527 80 A N 0.505 123.397 122.820 0.119 0.000 2.423 80 A HA 0.463 4.783 4.320 -0.000 0.000 0.304 80 A C -0.204 177.385 177.584 0.008 0.000 1.104 80 A CA -0.603 51.431 52.037 -0.007 0.000 0.757 80 A CB 1.452 20.351 19.000 -0.167 0.000 1.313 80 A HN -0.058 nan 8.150 nan 0.000 0.423 81 T N 1.765 116.276 114.554 -0.073 0.000 2.729 81 T HA 0.303 4.653 4.350 -0.000 0.000 0.296 81 T C -1.039 173.603 174.700 -0.096 0.000 0.928 81 T CA 0.626 62.735 62.100 0.015 0.000 1.045 81 T CB -0.302 68.599 68.868 0.055 0.000 0.902 81 T HN 0.433 nan 8.240 nan 0.000 0.500 82 W N 3.305 124.625 121.300 0.034 0.000 2.316 82 W HA 0.524 5.184 4.660 -0.000 0.000 0.308 82 W C -0.561 175.968 176.519 0.018 0.000 1.106 82 W CA -0.684 56.670 57.345 0.015 0.000 1.262 82 W CB 0.732 30.181 29.460 -0.018 0.000 1.233 82 W HN 0.278 nan 8.180 nan 0.000 0.447 83 V N 5.210 125.226 119.914 0.170 0.000 2.398 83 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 83 V C 0.347 176.466 176.094 0.041 0.000 1.026 83 V CA -1.329 61.033 62.300 0.103 0.000 0.868 83 V CB 1.431 33.325 31.823 0.119 0.000 0.982 83 V HN 0.337 nan 8.190 nan 0.000 0.443 84 R N 3.745 124.238 120.500 -0.011 0.000 2.296 84 R HA 0.683 5.023 4.340 -0.000 0.000 0.327 84 R C -0.407 175.786 176.300 -0.178 0.000 1.137 84 R CA 0.263 56.296 56.100 -0.111 0.000 1.020 84 R CB 0.488 30.730 30.300 -0.096 0.000 1.110 84 R HN 0.910 nan 8.270 nan 0.000 0.499 85 A N 4.452 127.113 122.820 -0.265 0.000 2.557 85 A HA 0.574 4.893 4.320 -0.000 0.000 0.292 85 A C -1.651 175.745 177.584 -0.313 0.000 1.139 85 A CA -0.801 51.123 52.037 -0.189 0.000 0.665 85 A CB 1.140 20.126 19.000 -0.023 0.000 1.285 85 A HN 0.586 nan 8.150 nan 0.000 0.433 86 W N -0.315 120.985 121.300 -0.000 0.000 2.578 86 W HA 0.464 5.124 4.660 0.000 0.000 0.346 86 W C 1.166 177.694 176.519 0.015 0.000 1.075 86 W CA 0.156 57.506 57.345 0.007 0.000 1.233 86 W CB 1.945 31.408 29.460 0.005 0.000 1.358 86 W HN 1.038 nan 8.180 nan 0.000 0.574 87 G N 0.663 109.591 108.800 0.213 0.000 2.509 87 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 87 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 87 G C 0.971 175.952 174.900 0.136 0.000 1.124 87 G CA 0.727 45.907 45.100 0.135 0.000 0.776 87 G HN 0.437 nan 8.290 nan 0.000 0.547 88 E N 0.146 120.449 120.200 0.171 0.000 2.274 88 E HA 0.283 4.633 4.350 -0.000 0.000 0.194 88 E C 1.136 177.792 176.600 0.092 0.000 0.996 88 E CA 0.834 57.297 56.400 0.105 0.000 0.840 88 E CB 0.197 29.941 29.700 0.073 0.000 0.772 88 E HN 0.330 nan 8.360 nan 0.000 0.491 89 A N 0.798 123.697 122.820 0.131 0.000 2.876 89 A HA 0.353 4.673 4.320 -0.000 0.000 0.309 89 A C -0.914 176.729 177.584 0.098 0.000 1.168 89 A CA -0.594 51.502 52.037 0.098 0.000 0.762 89 A CB 0.066 19.114 19.000 0.081 0.000 1.262 89 A HN 0.062 nan 8.150 nan 0.000 0.435 90 L N 3.199 124.485 121.223 0.105 0.000 2.360 90 L HA 0.305 4.645 4.340 -0.000 0.000 0.276 90 L C -1.446 175.403 176.870 -0.035 0.000 1.121 90 L CA -1.424 53.486 54.840 0.117 0.000 0.845 90 L CB 1.035 43.282 42.059 0.313 0.000 1.143 90 L HN 0.460 nan 8.230 nan 0.000 0.452 91 P HA 0.129 nan 4.420 nan 0.000 0.237 91 P C -0.967 175.932 177.300 -0.668 0.000 1.723 91 P CA 0.200 63.030 63.100 -0.449 0.000 0.882 91 P CB -0.364 31.062 31.700 -0.457 0.000 1.810 92 F N 1.316 121.313 119.950 0.080 0.000 2.588 92 F HA 0.488 5.015 4.527 -0.000 0.000 0.310 92 F C -1.885 173.940 175.800 0.042 0.000 1.082 92 F CA -2.664 55.380 58.000 0.073 0.000 0.929 92 F CB 1.144 40.246 39.000 0.171 0.000 1.254 92 F HN -0.142 nan 8.300 nan 0.000 0.455 93 P HA 0.268 nan 4.420 nan 0.000 0.274 93 P C -0.090 177.266 177.300 0.093 0.000 1.256 93 P CA -0.274 62.885 63.100 0.098 0.000 0.795 93 P CB 0.719 32.447 31.700 0.047 0.000 1.038 94 G N 0.093 108.930 108.800 0.061 0.000 2.636 94 G HA2 0.074 4.034 3.960 -0.000 0.000 0.246 94 G HA3 0.074 4.034 3.960 -0.000 0.000 0.246 94 G C -0.338 174.572 174.900 0.016 0.000 1.216 94 G CA -0.442 44.689 45.100 0.052 0.000 0.854 94 G HN 0.645 nan 8.290 nan 0.000 0.572 95 E N -0.963 119.247 120.200 0.018 0.000 2.246 95 E HA -0.232 4.118 4.350 -0.000 0.000 0.173 95 E C 0.773 177.325 176.600 -0.079 0.000 1.532 95 E CA 0.599 56.992 56.400 -0.013 0.000 0.672 95 E CB -1.658 28.035 29.700 -0.012 0.000 1.078 95 E HN 0.612 nan 8.360 nan 0.000 0.338 96 S N -1.090 114.520 115.700 -0.149 0.000 2.733 96 S HA 0.326 4.796 4.470 -0.000 0.000 0.247 96 S C 0.013 174.188 174.600 -0.708 0.000 1.043 96 S CA -0.443 57.508 58.200 -0.416 0.000 1.066 96 S CB 0.421 63.306 63.200 -0.525 0.000 1.045 96 S HN 0.208 nan 8.310 nan 0.000 0.586 97 F N 1.717 121.588 119.950 -0.131 0.000 2.576 97 F HA 0.537 5.064 4.527 -0.000 0.000 0.313 97 F C 0.577 176.298 175.800 -0.133 0.000 1.078 97 F CA -1.126 56.773 58.000 -0.168 0.000 0.921 97 F CB 1.517 40.382 39.000 -0.225 0.000 1.232 97 F HN -0.164 nan 8.300 nan 0.000 0.459 98 D N 0.615 121.045 120.400 0.050 0.000 2.240 98 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 98 D C -0.097 176.170 176.300 -0.054 0.000 0.963 98 D CA 1.322 55.315 54.000 -0.012 0.000 0.863 98 D CB 0.773 41.559 40.800 -0.024 0.000 0.973 98 D HN 0.056 nan 8.370 nan 0.000 0.501 99 V N 1.113 120.943 119.914 -0.140 0.000 2.760 99 V HA 0.334 4.454 4.120 -0.000 0.000 0.309 99 V C -0.337 175.611 176.094 -0.243 0.000 1.077 99 V CA -0.833 61.340 62.300 -0.213 0.000 0.910 99 V CB 2.929 34.497 31.823 -0.425 0.000 1.008 99 V HN -0.286 nan 8.190 nan 0.000 0.424 100 V N 5.177 124.984 119.914 -0.178 0.000 2.540 100 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 100 V C -0.698 175.313 176.094 -0.138 0.000 1.035 100 V CA -0.602 61.566 62.300 -0.220 0.000 0.873 100 V CB 1.808 33.535 31.823 -0.160 0.000 0.992 100 V HN 0.681 nan 8.190 nan 0.000 0.428 101 L N 6.226 127.360 121.223 -0.148 0.000 2.341 101 L HA 0.701 5.041 4.340 -0.000 0.000 0.278 101 L C -1.073 175.796 176.870 -0.001 0.000 1.005 101 L CA -0.079 54.728 54.840 -0.055 0.000 0.818 101 L CB 1.505 43.528 42.059 -0.060 0.000 1.259 101 L HN 0.599 nan 8.230 nan 0.000 0.418 102 L N 5.997 127.256 121.223 0.061 0.000 2.388 102 L HA 0.428 4.768 4.340 -0.000 0.000 0.267 102 L C -1.375 175.596 176.870 0.167 0.000 0.995 102 L CA -0.190 54.708 54.840 0.096 0.000 0.864 102 L CB 1.336 43.429 42.059 0.056 0.000 1.216 102 L HN 0.551 nan 8.230 nan 0.000 0.430 103 F N 3.256 123.247 119.950 0.069 0.000 2.375 103 F HA 0.261 4.788 4.527 -0.000 0.000 0.361 103 F C 1.038 176.966 175.800 0.213 0.000 1.117 103 F CA -0.355 57.709 58.000 0.106 0.000 1.037 103 F CB 1.207 40.254 39.000 0.077 0.000 1.192 103 F HN 0.617 nan 8.300 nan 0.000 0.452 104 T N 0.849 115.418 114.554 0.025 0.000 3.852 104 T HA -0.278 4.072 4.350 -0.000 0.000 0.361 104 T C 0.587 175.497 174.700 0.350 0.000 0.759 104 T CA 1.433 63.652 62.100 0.198 0.000 1.899 104 T CB -2.330 66.737 68.868 0.332 0.000 1.822 104 T HN 0.743 nan 8.240 nan 0.000 0.778 105 T N 0.020 114.724 114.554 0.249 0.000 3.056 105 T HA 0.347 4.697 4.350 -0.000 0.000 0.241 105 T C 2.068 176.884 174.700 0.193 0.000 1.006 105 T CA 0.448 62.702 62.100 0.256 0.000 1.115 105 T CB -0.026 68.937 68.868 0.159 0.000 0.939 105 T HN 0.433 nan 8.240 nan 0.000 0.462 106 L N 2.188 123.470 121.223 0.098 0.000 2.129 106 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 106 L C 2.603 179.450 176.870 -0.039 0.000 1.087 106 L CA 1.225 56.086 54.840 0.034 0.000 0.757 106 L CB -0.616 41.449 42.059 0.009 0.000 0.896 106 L HN 0.423 nan 8.230 nan 0.000 0.434 107 E N -0.544 119.580 120.200 -0.128 0.000 2.472 107 E HA -0.161 4.189 4.350 -0.000 0.000 0.200 107 E C 1.260 177.446 176.600 -0.690 0.000 1.046 107 E CA 1.086 57.217 56.400 -0.448 0.000 0.871 107 E CB -0.150 29.177 29.700 -0.621 0.000 0.806 107 E HN 0.491 nan 8.360 nan 0.000 0.533 108 F N 0.676 120.646 119.950 0.033 0.000 2.784 108 F HA 0.098 4.625 4.527 -0.000 0.000 0.323 108 F C 1.199 177.043 175.800 0.073 0.000 1.085 108 F CA -0.517 57.524 58.000 0.068 0.000 1.196 108 F CB 0.300 39.397 39.000 0.161 0.000 1.053 108 F HN -0.194 nan 8.300 nan 0.000 0.578 109 V N -1.240 118.786 119.914 0.187 0.000 3.376 109 V HA 0.152 4.272 4.120 -0.000 0.000 0.303 109 V C 1.368 177.528 176.094 0.109 0.000 1.100 109 V CA -0.430 61.964 62.300 0.157 0.000 1.126 109 V CB 0.667 32.558 31.823 0.114 0.000 1.085 109 V HN 0.122 nan 8.190 nan 0.000 0.480 110 E N 0.425 120.685 120.200 0.101 0.000 2.030 110 E HA 0.007 4.357 4.350 -0.000 0.000 0.189 110 E C 0.268 176.882 176.600 0.023 0.000 0.974 110 E CA 1.244 57.675 56.400 0.050 0.000 0.807 110 E CB 0.056 29.768 29.700 0.021 0.000 0.771 110 E HN 0.917 nan 8.360 nan 0.000 0.451 111 D N 0.559 120.973 120.400 0.024 0.000 2.454 111 D HA 0.114 4.754 4.640 -0.000 0.000 0.247 111 D C 0.974 177.279 176.300 0.008 0.000 1.129 111 D CA -0.283 53.721 54.000 0.007 0.000 0.877 111 D CB 1.515 42.315 40.800 -0.000 0.000 1.082 111 D HN -0.270 nan 8.370 nan 0.000 0.537 112 V N 4.023 123.935 119.914 -0.003 0.000 2.332 112 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 112 V C 2.193 178.272 176.094 -0.025 0.000 1.055 112 V CA 1.704 63.997 62.300 -0.013 0.000 1.038 112 V CB -0.281 31.527 31.823 -0.026 0.000 0.651 112 V HN 0.581 nan 8.190 nan 0.000 0.450 113 E N -0.306 119.878 120.200 -0.027 0.000 2.106 113 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 113 E C 2.441 179.026 176.600 -0.024 0.000 0.984 113 E CA 1.002 57.382 56.400 -0.035 0.000 0.806 113 E CB -0.170 29.511 29.700 -0.031 0.000 0.750 113 E HN 0.462 nan 8.360 nan 0.000 0.458 114 R N 0.753 121.247 120.500 -0.010 0.000 2.075 114 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 114 R C 2.388 178.694 176.300 0.010 0.000 1.126 114 R CA 0.799 56.899 56.100 0.001 0.000 0.963 114 R CB -0.082 30.222 30.300 0.006 0.000 0.858 114 R HN 0.011 nan 8.270 nan 0.000 0.435 115 V N 1.558 121.481 119.914 0.015 0.000 2.287 115 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 115 V C 2.317 178.412 176.094 0.001 0.000 1.053 115 V CA 1.786 64.101 62.300 0.024 0.000 1.027 115 V CB -0.396 31.445 31.823 0.031 0.000 0.646 115 V HN 0.357 nan 8.190 nan 0.000 0.447 116 L N -1.059 120.149 121.223 -0.026 0.000 2.141 116 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 116 L C 2.358 179.204 176.870 -0.040 0.000 1.094 116 L CA 1.205 56.012 54.840 -0.056 0.000 0.763 116 L CB -0.463 41.532 42.059 -0.106 0.000 0.908 116 L HN 0.315 nan 8.230 nan 0.000 0.437 117 L N -0.775 120.435 121.223 -0.023 0.000 2.056 117 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 117 L C 2.749 179.627 176.870 0.012 0.000 1.078 117 L CA 0.996 55.831 54.840 -0.009 0.000 0.749 117 L CB -0.432 41.625 42.059 -0.004 0.000 0.901 117 L HN 0.220 nan 8.230 nan 0.000 0.433 118 E N 0.183 120.398 120.200 0.025 0.000 2.077 118 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 118 E C 2.293 178.925 176.600 0.053 0.000 0.989 118 E CA 1.402 57.833 56.400 0.051 0.000 0.800 118 E CB -0.218 29.522 29.700 0.066 0.000 0.746 118 E HN 0.466 nan 8.360 nan 0.000 0.452 119 A N 1.338 124.172 122.820 0.024 0.000 1.908 119 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 119 A C 2.212 179.808 177.584 0.020 0.000 1.181 119 A CA 1.639 53.679 52.037 0.007 0.000 0.627 119 A CB -0.466 18.522 19.000 -0.020 0.000 0.818 119 A HN 0.105 nan 8.150 nan 0.000 0.445 120 R N -1.229 119.279 120.500 0.014 0.000 2.092 120 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 120 R C 2.517 178.840 176.300 0.039 0.000 1.119 120 R CA 1.322 57.435 56.100 0.022 0.000 0.970 120 R CB -0.240 30.063 30.300 0.005 0.000 0.864 120 R HN 0.605 nan 8.270 nan 0.000 0.440 121 R N 0.821 121.348 120.500 0.046 0.000 2.073 121 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 121 R C 1.895 178.242 176.300 0.079 0.000 1.134 121 R CA 1.849 57.983 56.100 0.057 0.000 0.952 121 R CB -0.143 30.193 30.300 0.060 0.000 0.850 121 R HN 0.246 nan 8.270 nan 0.000 0.433 122 V N -0.194 119.791 119.914 0.118 0.000 3.510 122 V HA 0.145 4.264 4.120 -0.000 0.000 0.270 122 V C 0.532 176.731 176.094 0.175 0.000 1.201 122 V CA 0.073 62.481 62.300 0.180 0.000 1.166 122 V CB -0.421 31.588 31.823 0.310 0.000 0.825 122 V HN 0.046 nan 8.190 nan 0.000 0.484 123 L N 2.093 123.380 121.223 0.107 0.000 2.305 123 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 123 L C 0.788 177.686 176.870 0.047 0.000 1.085 123 L CA -0.204 54.687 54.840 0.084 0.000 0.813 123 L CB 0.937 43.030 42.059 0.057 0.000 1.157 123 L HN 0.275 nan 8.230 nan 0.000 0.436 124 R N 5.166 125.684 120.500 0.029 0.000 2.801 124 R HA 0.234 4.574 4.340 -0.000 0.000 0.273 124 R C -2.128 174.180 176.300 0.013 0.000 1.080 124 R CA -1.334 54.768 56.100 0.004 0.000 1.197 124 R CB -0.268 30.022 30.300 -0.015 0.000 1.109 124 R HN 0.528 nan 8.270 nan 0.000 0.535 125 P HA -0.009 nan 4.420 nan 0.000 0.271 125 P C 0.191 177.500 177.300 0.014 0.000 1.233 125 P CA 0.522 63.630 63.100 0.013 0.000 0.764 125 P CB 0.842 32.547 31.700 0.008 0.000 0.825 126 G N 2.193 111.006 108.800 0.021 0.000 2.157 126 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.239 126 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.239 126 G C 0.517 175.431 174.900 0.025 0.000 0.982 126 G CA -0.220 44.893 45.100 0.022 0.000 0.650 126 G HN 0.865 nan 8.290 nan 0.000 0.527 127 G N -0.319 108.497 108.800 0.027 0.000 2.684 127 G HA2 0.682 4.642 3.960 -0.000 0.000 0.255 127 G HA3 0.682 4.642 3.960 -0.000 0.000 0.255 127 G C 0.171 175.092 174.900 0.036 0.000 1.219 127 G CA 0.474 45.590 45.100 0.027 0.000 0.901 127 G HN 1.677 nan 8.290 nan 0.000 0.548 128 A N -0.294 122.543 122.820 0.028 0.000 2.374 128 A HA 0.593 4.913 4.320 -0.000 0.000 0.305 128 A C -1.033 176.580 177.584 0.049 0.000 1.053 128 A CA -0.564 51.500 52.037 0.046 0.000 0.726 128 A CB 1.816 20.834 19.000 0.029 0.000 1.229 128 A HN 1.077 nan 8.150 nan 0.000 0.431 129 L N 3.288 124.580 121.223 0.116 0.000 2.282 129 L HA 0.728 5.068 4.340 -0.000 0.000 0.288 129 L C -1.057 175.935 176.870 0.203 0.000 1.033 129 L CA -0.198 54.720 54.840 0.131 0.000 0.807 129 L CB 1.528 43.679 42.059 0.153 0.000 1.209 129 L HN 0.389 nan 8.230 nan 0.000 0.423 130 V N 6.188 126.175 119.914 0.123 0.000 2.378 130 V HA 0.542 4.662 4.120 -0.000 0.000 0.288 130 V C -0.430 175.750 176.094 0.143 0.000 1.016 130 V CA -0.588 61.786 62.300 0.123 0.000 0.840 130 V CB 1.728 33.570 31.823 0.031 0.000 0.994 130 V HN 0.575 nan 8.190 nan 0.000 0.431 131 V N 3.442 123.500 119.914 0.239 0.000 2.555 131 V HA 0.888 5.008 4.120 -0.000 0.000 0.302 131 V C 0.542 176.681 176.094 0.075 0.000 1.038 131 V CA -0.417 61.992 62.300 0.181 0.000 0.887 131 V CB 1.942 33.907 31.823 0.236 0.000 0.991 131 V HN 0.923 nan 8.190 nan 0.000 0.434 132 G N 2.493 111.262 108.800 -0.052 0.000 2.609 132 G HA2 0.720 4.680 3.960 -0.000 0.000 0.308 132 G HA3 0.720 4.680 3.960 -0.000 0.000 0.308 132 G C -0.987 173.760 174.900 -0.255 0.000 1.369 132 G CA -0.506 44.423 45.100 -0.285 0.000 0.958 132 G HN 1.054 nan 8.290 nan 0.000 0.499 133 V N 0.216 120.068 119.914 -0.104 0.000 3.102 133 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 133 V C -0.645 175.472 176.094 0.039 0.000 1.135 133 V CA -1.435 60.868 62.300 0.005 0.000 1.022 133 V CB 1.864 33.756 31.823 0.114 0.000 1.056 133 V HN 0.484 nan 8.190 nan 0.000 0.436 134 L N 2.212 123.520 121.223 0.140 0.000 2.385 134 L HA 0.407 4.747 4.340 -0.000 0.000 0.285 134 L C 0.606 177.578 176.870 0.170 0.000 1.125 134 L CA 0.336 55.284 54.840 0.179 0.000 0.890 134 L CB 0.024 42.294 42.059 0.352 0.000 1.251 134 L HN 0.922 nan 8.230 nan 0.000 0.445 135 E N 2.280 122.539 120.200 0.098 0.000 2.820 135 E HA -0.116 4.234 4.350 -0.000 0.000 0.251 135 E C 1.236 177.855 176.600 0.032 0.000 0.944 135 E CA 0.659 57.098 56.400 0.064 0.000 0.955 135 E CB 0.864 30.581 29.700 0.028 0.000 0.904 135 E HN 0.652 nan 8.360 nan 0.000 0.513 136 A N 5.040 127.886 122.820 0.043 0.000 2.070 136 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 136 A C 1.667 179.206 177.584 -0.075 0.000 1.159 136 A CA 1.053 53.083 52.037 -0.010 0.000 0.656 136 A CB -0.192 18.858 19.000 0.083 0.000 0.800 136 A HN 0.726 nan 8.150 nan 0.000 0.453 137 L N 0.333 121.530 121.223 -0.043 0.000 2.592 137 L HA 0.066 4.405 4.340 -0.000 0.000 0.227 137 L C 1.284 178.129 176.870 -0.042 0.000 1.127 137 L CA 0.205 55.019 54.840 -0.044 0.000 0.884 137 L CB -0.101 41.944 42.059 -0.024 0.000 1.065 137 L HN 0.472 nan 8.230 nan 0.000 0.457 138 S N -0.368 115.311 115.700 -0.036 0.000 2.617 138 S HA 0.264 4.734 4.470 -0.000 0.000 0.269 138 S C -1.359 173.215 174.600 -0.044 0.000 1.292 138 S CA -1.219 56.986 58.200 0.007 0.000 1.010 138 S CB 1.021 64.271 63.200 0.083 0.000 0.944 138 S HN -0.090 nan 8.310 nan 0.000 0.536 139 P HA -0.094 nan 4.420 nan 0.000 0.219 139 P C 0.563 177.641 177.300 -0.371 0.000 1.146 139 P CA 1.239 64.210 63.100 -0.216 0.000 0.808 139 P CB -0.168 31.386 31.700 -0.244 0.000 0.779 140 W N 0.894 122.010 121.300 -0.306 0.000 2.402 140 W HA 0.079 4.739 4.660 -0.000 0.000 0.286 140 W C 2.797 178.922 176.519 -0.658 0.000 1.221 140 W CA 1.159 58.206 57.345 -0.496 0.000 1.257 140 W CB -1.420 27.851 29.460 -0.316 0.000 1.120 140 W HN -0.045 nan 8.180 nan 0.000 0.551 141 A N 0.504 123.148 122.820 -0.292 0.000 1.933 141 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 141 A C 2.125 179.363 177.584 -0.578 0.000 1.175 141 A CA 2.247 53.925 52.037 -0.599 0.000 0.628 141 A CB -1.181 17.505 19.000 -0.523 0.000 0.814 141 A HN 0.172 nan 8.150 nan 0.000 0.444 142 A N -0.461 122.116 122.820 -0.405 0.000 1.933 142 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 142 A C 2.119 179.488 177.584 -0.357 0.000 1.175 142 A CA 1.726 53.569 52.037 -0.323 0.000 0.628 142 A CB -0.549 18.294 19.000 -0.262 0.000 0.814 142 A HN 0.735 nan 8.150 nan 0.000 0.444 143 L N -1.634 119.284 121.223 -0.508 0.000 2.056 143 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 143 L C 2.196 178.757 176.870 -0.515 0.000 1.078 143 L CA 1.879 56.384 54.840 -0.560 0.000 0.749 143 L CB -0.860 40.720 42.059 -0.798 0.000 0.901 143 L HN 0.425 nan 8.230 nan 0.000 0.433 144 Y N 0.096 120.101 120.300 -0.492 0.000 2.263 144 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 144 Y C 2.686 178.478 175.900 -0.180 0.000 1.130 144 Y CA 0.951 58.679 58.100 -0.620 0.000 1.179 144 Y CB -0.657 37.170 38.460 -1.056 0.000 0.998 144 Y HN 0.176 nan 8.280 nan 0.000 0.532 145 R N -0.121 120.355 120.500 -0.039 0.000 2.096 145 R HA -0.150 4.189 4.340 -0.000 0.000 0.235 145 R C 2.373 178.716 176.300 0.072 0.000 1.127 145 R CA 1.399 57.572 56.100 0.121 0.000 0.968 145 R CB -0.280 30.023 30.300 0.006 0.000 0.861 145 R HN 0.276 nan 8.270 nan 0.000 0.440 146 R N 1.167 121.651 120.500 -0.027 0.000 2.066 146 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 146 R C 2.232 178.550 176.300 0.030 0.000 1.131 146 R CA 1.064 57.153 56.100 -0.018 0.000 0.955 146 R CB -0.186 30.067 30.300 -0.077 0.000 0.851 146 R HN 0.172 nan 8.270 nan 0.000 0.432 147 L N -0.052 121.193 121.223 0.037 0.000 2.042 147 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 147 L C 2.580 179.572 176.870 0.202 0.000 1.076 147 L CA 1.528 56.439 54.840 0.119 0.000 0.749 147 L CB -0.832 41.326 42.059 0.164 0.000 0.893 147 L HN 0.478 nan 8.230 nan 0.000 0.432 148 G N -0.623 108.341 108.800 0.273 0.000 2.440 148 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 148 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 148 G C 1.434 176.435 174.900 0.168 0.000 1.154 148 G CA 0.646 45.920 45.100 0.289 0.000 0.767 148 G HN 0.394 nan 8.290 nan 0.000 0.552 149 E N 0.234 120.511 120.200 0.128 0.000 2.051 149 E HA -0.066 4.283 4.350 -0.000 0.000 0.192 149 E C 1.969 178.610 176.600 0.067 0.000 0.991 149 E CA 0.732 57.181 56.400 0.082 0.000 0.799 149 E CB -0.028 29.706 29.700 0.056 0.000 0.748 149 E HN 0.298 nan 8.360 nan 0.000 0.449 150 K N -0.395 120.046 120.400 0.068 0.000 2.591 150 K HA 0.024 4.344 4.320 -0.000 0.000 0.197 150 K C 0.941 177.578 176.600 0.062 0.000 1.026 150 K CA 0.493 56.813 56.287 0.054 0.000 1.127 150 K CB 0.666 33.193 32.500 0.045 0.000 0.871 150 K HN 0.300 nan 8.250 nan 0.000 0.507 151 G N 0.803 109.648 108.800 0.076 0.000 2.729 151 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 151 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 151 G C 0.296 175.244 174.900 0.081 0.000 1.252 151 G CA -0.098 45.042 45.100 0.066 0.000 0.751 151 G HN 0.127 nan 8.290 nan 0.000 0.527 152 V N 3.041 123.015 119.914 0.101 0.000 2.971 152 V HA 0.003 4.123 4.120 -0.000 0.000 0.289 152 V C 1.336 177.491 176.094 0.100 0.000 1.298 152 V CA 1.309 63.682 62.300 0.121 0.000 1.374 152 V CB -0.190 31.758 31.823 0.208 0.000 0.823 152 V HN 0.529 nan 8.190 nan 0.000 0.473 153 L N 8.540 129.746 121.223 -0.030 0.000 2.399 153 L HA 0.352 4.692 4.340 -0.000 0.000 0.266 153 L C -0.926 175.679 176.870 -0.443 0.000 1.114 153 L CA -1.380 53.339 54.840 -0.202 0.000 0.804 153 L CB 1.271 43.198 42.059 -0.219 0.000 1.146 153 L HN 0.483 nan 8.230 nan 0.000 0.451 154 P HA -0.005 nan 4.420 nan 0.000 0.261 154 P C 0.898 178.004 177.300 -0.324 0.000 1.268 154 P CA 0.194 62.831 63.100 -0.771 0.000 0.833 154 P CB 0.150 30.873 31.700 -1.627 0.000 1.231 155 W N 1.462 122.790 121.300 0.047 0.000 2.341 155 W HA -0.108 4.552 4.660 -0.000 0.000 0.283 155 W C 2.426 179.000 176.519 0.092 0.000 1.215 155 W CA 0.660 58.082 57.345 0.127 0.000 1.211 155 W CB -1.152 28.413 29.460 0.174 0.000 1.131 155 W HN -0.003 nan 8.180 nan 0.000 0.552 156 A N -0.023 122.930 122.820 0.222 0.000 2.019 156 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 156 A C 1.892 179.536 177.584 0.100 0.000 1.164 156 A CA 1.271 53.395 52.037 0.146 0.000 0.644 156 A CB -0.337 18.713 19.000 0.085 0.000 0.805 156 A HN 0.267 nan 8.150 nan 0.000 0.449 157 Q N -0.728 119.128 119.800 0.092 0.000 2.282 157 Q HA 0.387 4.727 4.340 -0.000 0.000 0.206 157 Q C 0.493 176.495 176.000 0.003 0.000 0.878 157 Q CA 0.579 56.428 55.803 0.076 0.000 0.944 157 Q CB -0.139 28.669 28.738 0.118 0.000 1.100 157 Q HN 0.572 nan 8.270 nan 0.000 0.509 158 A N 2.110 124.875 122.820 -0.092 0.000 2.302 158 A HA 0.540 4.860 4.320 -0.000 0.000 0.285 158 A C 0.221 177.483 177.584 -0.537 0.000 1.105 158 A CA -0.497 51.228 52.037 -0.519 0.000 0.816 158 A CB 0.437 19.043 19.000 -0.656 0.000 1.067 158 A HN 0.303 nan 8.150 nan 0.000 0.489 159 R N 0.011 120.123 120.500 -0.647 0.000 2.778 159 R HA 0.793 5.133 4.340 -0.000 0.000 0.277 159 R C -1.857 174.057 176.300 -0.644 0.000 0.977 159 R CA -0.513 55.331 56.100 -0.427 0.000 0.950 159 R CB 1.072 31.238 30.300 -0.223 0.000 1.165 159 R HN 0.361 nan 8.270 nan 0.000 0.474 160 F N 1.369 121.306 119.950 -0.022 0.000 2.520 160 F HA 0.511 5.038 4.527 -0.000 0.000 0.322 160 F C -0.436 175.358 175.800 -0.009 0.000 1.103 160 F CA -0.893 57.104 58.000 -0.006 0.000 0.926 160 F CB 2.008 41.018 39.000 0.017 0.000 1.154 160 F HN 0.217 nan 8.300 nan 0.000 0.453 161 L N 2.652 123.991 121.223 0.192 0.000 2.342 161 L HA 0.883 5.223 4.340 -0.000 0.000 0.271 161 L C -0.237 176.678 176.870 0.076 0.000 1.008 161 L CA -1.042 53.856 54.840 0.097 0.000 0.818 161 L CB 1.867 43.961 42.059 0.057 0.000 1.296 161 L HN 0.729 nan 8.230 nan 0.000 0.427 162 A N 1.645 124.476 122.820 0.018 0.000 2.299 162 A HA 0.509 4.829 4.320 -0.000 0.000 0.332 162 A C 0.955 178.464 177.584 -0.126 0.000 1.131 162 A CA -0.700 51.309 52.037 -0.046 0.000 0.844 162 A CB 1.069 20.043 19.000 -0.043 0.000 1.251 162 A HN 0.932 nan 8.150 nan 0.000 0.486 163 R N 0.046 120.349 120.500 -0.327 0.000 2.159 163 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 163 R C 0.563 176.734 176.300 -0.214 0.000 1.131 163 R CA 2.100 57.850 56.100 -0.583 0.000 0.982 163 R CB -0.323 29.206 30.300 -1.285 0.000 0.868 163 R HN 0.711 nan 8.270 nan 0.000 0.453 164 E N 1.266 121.386 120.200 -0.133 0.000 2.106 164 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 164 E C 1.535 178.125 176.600 -0.017 0.000 0.984 164 E CA 1.541 57.912 56.400 -0.049 0.000 0.806 164 E CB -0.119 29.559 29.700 -0.037 0.000 0.750 164 E HN 0.401 nan 8.360 nan 0.000 0.458 165 D N 0.210 120.596 120.400 -0.023 0.000 2.117 165 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 165 D C 1.988 178.279 176.300 -0.014 0.000 0.987 165 D CA 0.843 54.835 54.000 -0.013 0.000 0.829 165 D CB -0.193 40.602 40.800 -0.008 0.000 0.961 165 D HN 0.197 nan 8.370 nan 0.000 0.460 166 L N 0.550 121.779 121.223 0.009 0.000 2.083 166 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 166 L C 2.503 179.390 176.870 0.029 0.000 1.083 166 L CA 1.006 55.848 54.840 0.003 0.000 0.752 166 L CB -0.359 41.809 42.059 0.182 0.000 0.899 166 L HN -0.000 nan 8.230 nan 0.000 0.433 167 K N 0.574 121.059 120.400 0.141 0.000 2.147 167 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 167 K C 2.078 178.722 176.600 0.074 0.000 1.049 167 K CA 1.200 57.600 56.287 0.187 0.000 0.936 167 K CB -0.012 32.583 32.500 0.158 0.000 0.722 167 K HN 0.262 nan 8.250 nan 0.000 0.446 168 A N 0.749 123.582 122.820 0.022 0.000 2.014 168 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 168 A C 1.946 179.510 177.584 -0.034 0.000 1.163 168 A CA 0.933 52.969 52.037 -0.000 0.000 0.652 168 A CB -0.269 18.728 19.000 -0.006 0.000 0.808 168 A HN 0.291 nan 8.150 nan 0.000 0.449 169 L N -1.468 119.708 121.223 -0.078 0.000 2.168 169 L HA 0.084 4.423 4.340 -0.000 0.000 0.203 169 L C 1.890 178.642 176.870 -0.196 0.000 1.078 169 L CA 0.739 55.502 54.840 -0.129 0.000 0.780 169 L CB -0.144 41.820 42.059 -0.159 0.000 0.939 169 L HN 0.296 nan 8.230 nan 0.000 0.451 170 L N -1.350 119.687 121.223 -0.309 0.000 2.731 170 L HA 0.444 4.784 4.340 -0.000 0.000 0.240 170 L C 0.902 177.685 176.870 -0.144 0.000 1.120 170 L CA 0.109 54.670 54.840 -0.466 0.000 0.913 170 L CB 0.170 41.408 42.059 -1.368 0.000 1.213 170 L HN 0.294 nan 8.230 nan 0.000 0.515 171 G N 1.216 110.046 108.800 0.049 0.000 2.728 171 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.294 171 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.294 171 G C -2.829 172.325 174.900 0.423 0.000 1.342 171 G CA -0.853 44.361 45.100 0.190 0.000 0.866 171 G HN -0.031 nan 8.290 nan 0.000 0.534 172 P HA 0.241 nan 4.420 nan 0.000 0.266 172 P C -2.043 175.352 177.300 0.159 0.000 1.215 172 P CA -0.562 62.676 63.100 0.229 0.000 0.763 172 P CB 0.572 32.340 31.700 0.114 0.000 0.806 173 P HA 0.004 nan 4.420 nan 0.000 0.271 173 P C 0.774 177.825 177.300 -0.415 0.000 1.244 173 P CA 0.064 62.625 63.100 -0.899 0.000 0.793 173 P CB 1.179 32.164 31.700 -1.192 0.000 0.984 174 E N 0.322 120.273 120.200 -0.414 0.000 2.190 174 E HA 0.142 4.492 4.350 -0.000 0.000 0.191 174 E C 0.133 176.619 176.600 -0.190 0.000 0.978 174 E CA 0.176 56.456 56.400 -0.200 0.000 0.839 174 E CB 0.204 29.825 29.700 -0.132 0.000 0.787 174 E HN 0.558 nan 8.360 nan 0.000 0.473 175 A N 0.186 122.844 122.820 -0.270 0.000 2.609 175 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 175 A C -1.394 176.024 177.584 -0.277 0.000 1.096 175 A CA -0.772 51.141 52.037 -0.207 0.000 0.684 175 A CB 1.634 20.542 19.000 -0.152 0.000 1.282 175 A HN 0.169 nan 8.150 nan 0.000 0.412 176 E N -0.930 119.149 120.200 -0.201 0.000 2.429 176 E HA 0.642 4.992 4.350 -0.000 0.000 0.276 176 E C -0.401 176.079 176.600 -0.200 0.000 0.953 176 E CA -0.841 55.410 56.400 -0.248 0.000 0.787 176 E CB 2.641 32.270 29.700 -0.118 0.000 1.307 176 E HN 1.033 nan 8.360 nan 0.000 0.458 177 G N 0.669 109.299 108.800 -0.285 0.000 2.660 177 G HA2 0.629 4.589 3.960 -0.000 0.000 0.294 177 G HA3 0.629 4.589 3.960 -0.000 0.000 0.294 177 G C -1.293 173.510 174.900 -0.163 0.000 1.369 177 G CA -0.361 44.635 45.100 -0.173 0.000 0.912 177 G HN 0.368 nan 8.290 nan 0.000 0.479 178 E N -1.134 119.047 120.200 -0.032 0.000 2.372 178 E HA 0.640 4.990 4.350 -0.000 0.000 0.279 178 E C -0.948 175.666 176.600 0.023 0.000 0.946 178 E CA -0.839 55.564 56.400 0.004 0.000 0.769 178 E CB 2.649 32.446 29.700 0.162 0.000 1.230 178 E HN 0.902 nan 8.360 nan 0.000 0.442 179 A N 1.105 123.860 122.820 -0.108 0.000 2.589 179 A HA 0.620 4.940 4.320 -0.000 0.000 0.296 179 A C -1.017 176.461 177.584 -0.176 0.000 1.062 179 A CA -0.580 51.426 52.037 -0.052 0.000 0.686 179 A CB 1.371 20.365 19.000 -0.011 0.000 1.282 179 A HN 0.702 nan 8.150 nan 0.000 0.404 180 V N 1.358 121.272 119.914 0.000 0.000 4.700 180 V HA -0.200 3.920 4.120 -0.000 0.000 0.388 180 V C 0.161 176.264 176.094 0.014 0.000 0.654 180 V CA 1.233 63.567 62.300 0.057 0.000 1.587 180 V CB -2.424 29.327 31.823 -0.121 0.000 1.932 180 V HN 1.074 nan 8.190 nan 0.000 0.480 181 F N 1.570 121.640 119.950 0.199 0.000 2.776 181 F HA 0.362 4.889 4.527 -0.000 0.000 0.300 181 F C 1.215 177.153 175.800 0.231 0.000 1.116 181 F CA 0.110 58.225 58.000 0.192 0.000 1.375 181 F CB 0.255 39.338 39.000 0.139 0.000 1.109 181 F HN 0.552 nan 8.300 nan 0.000 0.585 182 L N -0.607 120.880 121.223 0.440 0.000 2.466 182 L HA 0.690 5.030 4.340 -0.000 0.000 0.257 182 L C 0.203 177.317 176.870 0.406 0.000 1.189 182 L CA -1.529 53.522 54.840 0.351 0.000 0.813 182 L CB -0.471 41.773 42.059 0.309 0.000 1.118 182 L HN -0.081 nan 8.230 nan 0.000 0.471 183 A N 1.222 124.135 122.820 0.154 0.000 2.264 183 A HA 0.714 5.034 4.320 -0.000 0.000 0.304 183 A C -1.549 175.811 177.584 -0.373 0.000 1.100 183 A CA -1.454 50.491 52.037 -0.153 0.000 0.839 183 A CB 0.079 18.955 19.000 -0.206 0.000 1.121 183 A HN 0.768 nan 8.150 nan 0.000 0.496 184 P HA -0.160 nan 4.420 nan 0.000 0.218 184 P C 0.316 177.389 177.300 -0.379 0.000 1.146 184 P CA 1.524 63.923 63.100 -1.169 0.000 0.820 184 P CB 0.194 31.120 31.700 -1.289 0.000 0.778 185 E N -1.238 118.790 120.200 -0.286 0.000 2.496 185 E HA 0.337 4.687 4.350 -0.000 0.000 0.202 185 E C 0.263 176.787 176.600 -0.127 0.000 1.021 185 E CA -0.579 55.735 56.400 -0.144 0.000 1.015 185 E CB 0.180 29.774 29.700 -0.178 0.000 1.102 185 E HN 0.144 nan 8.360 nan 0.000 0.452 186 A N 1.029 123.846 122.820 -0.006 0.000 2.406 186 A HA 0.171 4.491 4.320 -0.000 0.000 0.243 186 A C -0.414 177.342 177.584 0.288 0.000 1.082 186 A CA 0.208 52.292 52.037 0.079 0.000 0.786 186 A CB 0.183 19.300 19.000 0.194 0.000 1.029 186 A HN 0.371 nan 8.150 nan 0.000 0.495 187 H N 0.955 120.136 119.070 0.185 0.000 2.572 187 H HA 0.410 4.966 4.556 -0.000 0.000 0.359 187 H C -2.291 172.986 175.328 -0.086 0.000 1.134 187 H CA -2.052 54.057 56.048 0.101 0.000 1.187 187 H CB 1.834 31.609 29.762 0.022 0.000 1.597 187 H HN 0.576 nan 8.280 nan 0.000 0.524 188 P HA 0.023 nan 4.420 nan 0.000 0.269 188 P C -2.442 174.677 177.300 -0.302 0.000 1.215 188 P CA -1.197 61.443 63.100 -0.767 0.000 0.780 188 P CB 0.118 31.247 31.700 -0.951 0.000 0.898 189 P HA 0.049 nan 4.420 nan 0.000 0.271 189 P C 0.308 177.461 177.300 -0.245 0.000 1.233 189 P CA 0.050 62.984 63.100 -0.278 0.000 0.764 189 P CB 0.250 31.875 31.700 -0.125 0.000 0.825 190 Y N 1.355 121.530 120.300 -0.209 0.000 2.274 190 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 190 Y C 2.563 178.182 175.900 -0.468 0.000 1.145 190 Y CA 1.304 59.131 58.100 -0.456 0.000 1.203 190 Y CB -0.708 37.199 38.460 -0.921 0.000 0.984 190 Y HN 0.476 nan 8.280 nan 0.000 0.533 191 E N 0.444 120.580 120.200 -0.107 0.000 2.110 191 E HA -0.232 4.117 4.350 -0.000 0.000 0.193 191 E C 1.568 178.210 176.600 0.070 0.000 0.988 191 E CA 1.342 57.788 56.400 0.077 0.000 0.804 191 E CB 0.160 29.948 29.700 0.147 0.000 0.745 191 E HN 0.396 nan 8.360 nan 0.000 0.458 192 E N 0.526 120.743 120.200 0.029 0.000 2.047 192 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 192 E C 1.872 178.502 176.600 0.051 0.000 0.987 192 E CA 1.286 57.705 56.400 0.032 0.000 0.799 192 E CB -0.434 29.272 29.700 0.010 0.000 0.752 192 E HN 0.379 nan 8.360 nan 0.000 0.449 193 A N 0.871 123.726 122.820 0.058 0.000 1.917 193 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 193 A C 2.029 179.692 177.584 0.132 0.000 1.182 193 A CA 2.208 54.302 52.037 0.095 0.000 0.633 193 A CB -0.872 18.215 19.000 0.144 0.000 0.819 193 A HN 0.299 nan 8.150 nan 0.000 0.448 194 D N -0.464 120.030 120.400 0.158 0.000 2.097 194 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 194 D C 1.853 178.253 176.300 0.167 0.000 0.989 194 D CA 1.238 55.389 54.000 0.252 0.000 0.827 194 D CB -0.173 40.843 40.800 0.360 0.000 0.966 194 D HN 0.409 nan 8.370 nan 0.000 0.456 195 L N 0.006 121.286 121.223 0.095 0.000 2.131 195 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 195 L C 2.494 179.369 176.870 0.008 0.000 1.092 195 L CA 0.988 55.838 54.840 0.018 0.000 0.759 195 L CB -0.454 41.617 42.059 0.019 0.000 0.903 195 L HN 0.093 nan 8.230 nan 0.000 0.435 196 A N 0.385 123.231 122.820 0.044 0.000 1.858 196 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 196 A C 2.437 180.054 177.584 0.055 0.000 1.190 196 A CA 1.681 53.742 52.037 0.039 0.000 0.617 196 A CB -1.351 17.675 19.000 0.043 0.000 0.827 196 A HN 0.414 nan 8.150 nan 0.000 0.443 197 G N -0.721 108.146 108.800 0.111 0.000 2.469 197 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 197 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 197 G C 1.757 176.757 174.900 0.167 0.000 1.136 197 G CA 1.181 46.385 45.100 0.173 0.000 0.759 197 G HN 0.557 nan 8.290 nan 0.000 0.562 198 R N -0.001 120.517 120.500 0.030 0.000 2.073 198 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 198 R C 2.634 178.891 176.300 -0.072 0.000 1.134 198 R CA 1.494 57.471 56.100 -0.206 0.000 0.952 198 R CB -0.198 29.744 30.300 -0.596 0.000 0.850 198 R HN 0.259 nan 8.270 nan 0.000 0.433 199 R N 0.543 121.013 120.500 -0.049 0.000 2.120 199 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 199 R C 1.785 178.089 176.300 0.007 0.000 1.123 199 R CA 1.653 57.739 56.100 -0.022 0.000 0.975 199 R CB -0.542 29.747 30.300 -0.018 0.000 0.866 199 R HN 0.327 nan 8.270 nan 0.000 0.446 200 A N -0.994 121.843 122.820 0.028 0.000 2.070 200 A HA 0.149 4.468 4.320 -0.000 0.000 0.220 200 A C 1.686 179.296 177.584 0.043 0.000 1.159 200 A CA 1.286 53.344 52.037 0.035 0.000 0.656 200 A CB -0.595 18.432 19.000 0.045 0.000 0.800 200 A HN 0.608 nan 8.150 nan 0.000 0.453 201 G N -1.538 107.299 108.800 0.063 0.000 2.179 201 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 201 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 201 G C -0.039 174.930 174.900 0.116 0.000 0.990 201 G CA 0.079 45.223 45.100 0.073 0.000 0.646 201 G HN 0.505 nan 8.290 nan 0.000 0.517 202 N N 0.216 119.009 118.700 0.156 0.000 2.329 202 N HA 0.388 5.128 4.740 -0.000 0.000 0.237 202 N C 0.597 176.256 175.510 0.248 0.000 1.258 202 N CA 0.237 53.398 53.050 0.186 0.000 0.866 202 N CB 0.326 38.951 38.487 0.231 0.000 1.102 202 N HN 0.549 nan 8.380 nan 0.000 0.440 203 R N 1.791 122.371 120.500 0.135 0.000 2.428 203 R HA 0.391 4.731 4.340 -0.000 0.000 0.294 203 R C -2.253 173.999 176.300 -0.081 0.000 1.000 203 R CA -1.709 54.434 56.100 0.072 0.000 0.960 203 R CB 0.800 31.117 30.300 0.030 0.000 1.076 203 R HN 0.427 nan 8.270 nan 0.000 0.475 204 P HA -0.014 nan 4.420 nan 0.000 0.269 204 P C -0.523 176.625 177.300 -0.254 0.000 1.209 204 P CA 0.156 62.863 63.100 -0.655 0.000 0.776 204 P CB 1.257 32.479 31.700 -0.798 0.000 0.876 205 A N 3.109 125.779 122.820 -0.251 0.000 1.969 205 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 205 A C 1.081 178.576 177.584 -0.148 0.000 1.169 205 A CA 1.222 53.127 52.037 -0.219 0.000 0.635 205 A CB -0.679 17.910 19.000 -0.685 0.000 0.810 205 A HN 0.560 nan 8.150 nan 0.000 0.445 206 L N -1.398 119.727 121.223 -0.163 0.000 2.349 206 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 206 L C -1.131 175.702 176.870 -0.061 0.000 0.996 206 L CA -0.907 53.870 54.840 -0.105 0.000 0.825 206 L CB 1.609 43.606 42.059 -0.102 0.000 1.243 206 L HN 0.279 nan 8.230 nan 0.000 0.412 207 Y N 5.468 125.699 120.300 -0.114 0.000 2.352 207 Y HA 0.749 5.299 4.550 -0.000 0.000 0.339 207 Y C -1.619 174.246 175.900 -0.058 0.000 0.992 207 Y CA -0.840 57.219 58.100 -0.069 0.000 1.100 207 Y CB 1.348 39.793 38.460 -0.024 0.000 1.192 207 Y HN 0.618 nan 8.280 nan 0.000 0.458 208 L N 6.019 126.677 121.223 -0.941 0.000 2.365 208 L HA 0.815 5.155 4.340 -0.000 0.000 0.273 208 L C -0.044 176.298 176.870 -0.880 0.000 1.000 208 L CA -0.888 53.550 54.840 -0.669 0.000 0.819 208 L CB 2.197 44.052 42.059 -0.340 0.000 1.284 208 L HN 0.895 nan 8.230 nan 0.000 0.418 209 G N 1.734 110.241 108.800 -0.488 0.000 2.620 209 G HA2 0.673 4.633 3.960 -0.000 0.000 0.301 209 G HA3 0.673 4.633 3.960 -0.000 0.000 0.301 209 G C -1.804 172.771 174.900 -0.542 0.000 1.347 209 G CA -0.596 44.119 45.100 -0.642 0.000 0.971 209 G HN 0.503 nan 8.290 nan 0.000 0.488 210 R N 0.975 121.041 120.500 -0.724 0.000 2.476 210 R HA 0.436 4.775 4.340 -0.000 0.000 0.305 210 R C -1.185 174.857 176.300 -0.430 0.000 0.965 210 R CA -0.784 55.117 56.100 -0.331 0.000 0.867 210 R CB 1.259 31.440 30.300 -0.198 0.000 1.176 210 R HN 0.559 nan 8.270 nan 0.000 0.447 211 W N 3.834 125.134 121.300 -0.001 0.000 2.736 211 W HA 0.546 5.206 4.660 -0.000 0.000 0.355 211 W C 0.179 176.700 176.519 0.003 0.000 1.102 211 W CA -0.871 56.479 57.345 0.008 0.000 1.164 211 W CB 1.931 31.400 29.460 0.015 0.000 1.422 211 W HN 0.448 nan 8.180 nan 0.000 0.572 212 R N 0.000 120.638 120.500 0.230 0.000 2.786 212 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 212 R CA 0.000 56.179 56.100 0.131 0.000 0.921 212 R CB 0.000 30.344 30.300 0.074 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535