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_A 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 0.000 176.278 176.300 -0.037 0.000 2.045 2 D CA 0.000 54.028 54.000 0.047 0.000 0.868 2 D CB 0.000 40.841 40.800 0.069 0.000 0.688 3 P HA -0.032 nan 4.420 nan 0.000 0.225 3 P C 0.997 177.972 177.300 -0.541 0.000 1.148 3 P CA 0.571 63.456 63.100 -0.359 0.000 0.779 3 P CB 0.029 31.433 31.700 -0.493 0.000 0.780 4 F N -0.029 119.799 119.950 -0.203 0.000 2.749 4 F HA 0.335 4.862 4.527 -0.001 0.000 0.300 4 F C 2.502 178.214 175.800 -0.146 0.000 1.103 4 F CA 0.185 58.054 58.000 -0.218 0.000 1.342 4 F CB -0.896 37.929 39.000 -0.292 0.000 1.098 4 F HN -0.101 nan 8.300 nan 0.000 0.586 5 A N 0.225 123.054 122.820 0.014 0.000 1.940 5 A HA -0.307 4.013 4.320 -0.001 0.000 0.221 5 A C 2.234 179.812 177.584 -0.010 0.000 1.190 5 A CA 2.554 54.591 52.037 -0.000 0.000 0.647 5 A CB -1.026 17.967 19.000 -0.011 0.000 0.821 5 A HN 0.381 nan 8.150 nan 0.000 0.457 6 S N -1.801 113.885 115.700 -0.023 0.000 2.554 6 S HA 0.409 4.878 4.470 -0.001 0.000 0.226 6 S C 1.112 175.711 174.600 -0.002 0.000 0.980 6 S CA 0.190 58.380 58.200 -0.017 0.000 0.939 6 S CB -0.154 63.031 63.200 -0.026 0.000 0.832 6 S HN 0.413 nan 8.310 nan 0.000 0.486 7 L N 0.405 121.640 121.223 0.021 0.000 2.554 7 L HA 0.425 4.764 4.340 -0.001 0.000 0.225 7 L C 2.798 179.740 176.870 0.121 0.000 1.104 7 L CA 0.515 55.400 54.840 0.075 0.000 0.866 7 L CB -0.626 41.503 42.059 0.116 0.000 1.047 7 L HN 0.379 nan 8.230 nan 0.000 0.468 8 A N 0.839 123.692 122.820 0.055 0.000 1.869 8 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 8 A C 2.224 179.830 177.584 0.037 0.000 1.203 8 A CA 1.936 53.975 52.037 0.003 0.000 0.638 8 A CB -0.415 18.549 19.000 -0.060 0.000 0.831 8 A HN 0.326 nan 8.150 nan 0.000 0.450 9 E N -0.426 119.787 120.200 0.022 0.000 2.070 9 E HA -0.153 4.196 4.350 -0.001 0.000 0.197 9 E C 1.870 178.499 176.600 0.048 0.000 1.004 9 E CA 1.613 58.026 56.400 0.022 0.000 0.805 9 E CB -0.557 29.149 29.700 0.009 0.000 0.744 9 E HN 0.597 nan 8.360 nan 0.000 0.451 10 A N -0.474 122.381 122.820 0.058 0.000 2.460 10 A HA 0.060 4.379 4.320 -0.001 0.000 0.258 10 A C 1.421 179.034 177.584 0.050 0.000 1.300 10 A CA -0.337 51.729 52.037 0.049 0.000 0.913 10 A CB -0.453 18.567 19.000 0.033 0.000 1.031 10 A HN 0.243 nan 8.150 nan 0.000 0.512 11 Y N 1.029 121.304 120.300 -0.042 0.000 2.256 11 Y HA -0.206 4.344 4.550 -0.001 0.000 0.288 11 Y C 1.692 177.488 175.900 -0.173 0.000 1.155 11 Y CA 2.441 60.498 58.100 -0.071 0.000 1.203 11 Y CB 0.190 38.619 38.460 -0.052 0.000 0.980 11 Y HN 0.494 nan 8.280 nan 0.000 0.530 12 E N -0.957 119.189 120.200 -0.091 0.000 2.481 12 E HA 0.174 4.523 4.350 -0.001 0.000 0.198 12 E C 1.982 178.463 176.600 -0.198 0.000 1.027 12 E CA 0.305 56.539 56.400 -0.276 0.000 0.900 12 E CB 0.196 29.966 29.700 0.118 0.000 0.993 12 E HN 0.494 nan 8.360 nan 0.000 0.482 13 A N 1.026 123.791 122.820 -0.092 0.000 1.908 13 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 13 A C 1.821 179.425 177.584 0.034 0.000 1.181 13 A CA 1.252 53.289 52.037 0.000 0.000 0.627 13 A CB -0.836 18.183 19.000 0.032 0.000 0.818 13 A HN 0.549 nan 8.150 nan 0.000 0.445 14 W N -0.079 121.091 121.300 -0.216 0.000 2.350 14 W HA -0.203 4.457 4.660 -0.000 0.000 0.289 14 W C 1.549 178.059 176.519 -0.015 0.000 1.215 14 W CA 1.652 58.920 57.345 -0.128 0.000 1.236 14 W CB -0.517 28.844 29.460 -0.165 0.000 1.130 14 W HN 0.474 nan 8.180 nan 0.000 0.541 15 Y N -0.037 120.187 120.300 -0.127 0.000 2.483 15 Y HA 0.004 4.553 4.550 -0.001 0.000 0.291 15 Y C 2.551 178.324 175.900 -0.212 0.000 1.143 15 Y CA 0.982 58.912 58.100 -0.284 0.000 1.289 15 Y CB -1.485 36.858 38.460 -0.195 0.000 0.983 15 Y HN 0.068 nan 8.280 nan 0.000 0.556 16 G N -0.700 108.108 108.800 0.014 0.000 2.494 16 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.216 16 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.216 16 G C 0.838 175.723 174.900 -0.025 0.000 1.140 16 G CA 0.626 45.733 45.100 0.012 0.000 0.801 16 G HN 0.406 nan 8.290 nan 0.000 0.536 17 T N -1.228 113.275 114.554 -0.086 0.000 2.860 17 T HA 0.330 4.679 4.350 -0.001 0.000 0.299 17 T C -1.321 173.324 174.700 -0.091 0.000 1.045 17 T CA -1.164 60.899 62.100 -0.060 0.000 1.071 17 T CB 1.893 70.746 68.868 -0.026 0.000 0.985 17 T HN -0.155 nan 8.240 nan 0.000 0.537 18 P HA -0.116 nan 4.420 nan 0.000 0.215 18 P C 1.706 178.987 177.300 -0.032 0.000 1.163 18 P CA 0.506 63.672 63.100 0.109 0.000 0.894 18 P CB -0.058 31.799 31.700 0.262 0.000 0.791 19 L N -0.464 120.670 121.223 -0.149 0.000 2.027 19 L HA -0.005 4.335 4.340 -0.001 0.000 0.206 19 L C 2.295 178.913 176.870 -0.420 0.000 1.074 19 L CA 2.433 57.026 54.840 -0.412 0.000 0.745 19 L CB -1.702 40.317 42.059 -0.067 0.000 0.898 19 L HN -0.041 nan 8.230 nan 0.000 0.433 20 G N -1.079 107.221 108.800 -0.834 0.000 2.418 20 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 20 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 20 G C 1.608 176.117 174.900 -0.653 0.000 1.158 20 G CA 0.856 44.984 45.100 -1.620 0.000 0.771 20 G HN 0.645 nan 8.290 nan 0.000 0.545 21 A N -0.055 122.552 122.820 -0.354 0.000 1.933 21 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 21 A C 2.203 179.708 177.584 -0.131 0.000 1.175 21 A CA 1.756 53.693 52.037 -0.167 0.000 0.628 21 A CB -0.651 18.314 19.000 -0.058 0.000 0.814 21 A HN 0.510 nan 8.150 nan 0.000 0.444 22 Y N 0.474 120.645 120.300 -0.216 0.000 2.163 22 Y HA -0.152 4.398 4.550 -0.001 0.000 0.288 22 Y C 2.337 178.153 175.900 -0.139 0.000 1.136 22 Y CA 1.918 59.933 58.100 -0.142 0.000 1.147 22 Y CB -0.307 38.032 38.460 -0.201 0.000 0.987 22 Y HN 0.063 nan 8.280 nan 0.000 0.509 23 V N 0.144 119.983 119.914 -0.126 0.000 2.261 23 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 23 V C 2.307 178.289 176.094 -0.187 0.000 1.047 23 V CA 2.033 64.250 62.300 -0.138 0.000 1.015 23 V CB -0.827 30.967 31.823 -0.048 0.000 0.642 23 V HN 0.460 nan 8.190 nan 0.000 0.446 24 I N 0.466 120.880 120.570 -0.260 0.000 2.361 24 I HA -0.155 4.015 4.170 -0.001 0.000 0.251 24 I C 2.334 178.341 176.117 -0.183 0.000 1.133 24 I CA 1.473 62.566 61.300 -0.344 0.000 1.413 24 I CB -0.681 36.785 38.000 -0.891 0.000 1.073 24 I HN 0.195 nan 8.210 nan 0.000 0.424 25 A N -0.242 122.456 122.820 -0.203 0.000 1.873 25 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 25 A C 2.196 179.691 177.584 -0.149 0.000 1.186 25 A CA 1.484 53.432 52.037 -0.149 0.000 0.616 25 A CB -0.580 18.316 19.000 -0.173 0.000 0.823 25 A HN 0.400 nan 8.150 nan 0.000 0.442 26 E N 0.295 120.332 120.200 -0.271 0.000 2.110 26 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 26 E C 1.941 178.504 176.600 -0.062 0.000 0.988 26 E CA 1.348 57.624 56.400 -0.207 0.000 0.804 26 E CB -0.386 29.128 29.700 -0.311 0.000 0.745 26 E HN 0.773 nan 8.360 nan 0.000 0.458 27 E N 0.618 120.816 120.200 -0.003 0.000 2.077 27 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 27 E C 2.133 178.801 176.600 0.114 0.000 0.989 27 E CA 0.981 57.454 56.400 0.122 0.000 0.800 27 E CB -0.113 29.766 29.700 0.298 0.000 0.746 27 E HN 0.336 nan 8.360 nan 0.000 0.452 28 E N 1.515 121.828 120.200 0.188 0.000 2.077 28 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 28 E C 2.235 178.858 176.600 0.039 0.000 0.989 28 E CA 1.029 57.540 56.400 0.185 0.000 0.800 28 E CB 0.010 29.902 29.700 0.321 0.000 0.746 28 E HN 0.032 nan 8.360 nan 0.000 0.452 29 R N -0.071 120.441 120.500 0.020 0.000 2.091 29 R HA -0.165 4.175 4.340 -0.001 0.000 0.238 29 R C 2.254 178.546 176.300 -0.013 0.000 1.136 29 R CA 1.494 57.591 56.100 -0.004 0.000 0.959 29 R CB -0.332 29.958 30.300 -0.016 0.000 0.856 29 R HN 0.272 nan 8.270 nan 0.000 0.437 30 A N 0.723 123.536 122.820 -0.011 0.000 1.898 30 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 30 A C 2.001 179.555 177.584 -0.049 0.000 1.181 30 A CA 1.178 53.202 52.037 -0.021 0.000 0.620 30 A CB -0.599 18.394 19.000 -0.013 0.000 0.819 30 A HN 0.373 nan 8.150 nan 0.000 0.442 31 L N -0.071 121.111 121.223 -0.068 0.000 2.046 31 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 31 L C 2.151 178.965 176.870 -0.092 0.000 1.077 31 L CA 2.305 57.072 54.840 -0.121 0.000 0.747 31 L CB -0.595 41.279 42.059 -0.308 0.000 0.896 31 L HN 0.345 nan 8.230 nan 0.000 0.432 32 K N -0.635 119.725 120.400 -0.067 0.000 2.152 32 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 32 K C 1.902 178.478 176.600 -0.041 0.000 1.048 32 K CA 1.142 57.402 56.287 -0.045 0.000 0.933 32 K CB -0.676 31.806 32.500 -0.030 0.000 0.721 32 K HN 0.560 nan 8.250 nan 0.000 0.447 33 G N 0.295 109.070 108.800 -0.042 0.000 2.559 33 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.216 33 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.216 33 G C 1.218 176.089 174.900 -0.049 0.000 1.126 33 G CA 0.397 45.473 45.100 -0.040 0.000 0.778 33 G HN 0.141 nan 8.290 nan 0.000 0.543 34 L N -0.271 120.917 121.223 -0.058 0.000 2.609 34 L HA 0.357 4.697 4.340 -0.001 0.000 0.230 34 L C 0.646 177.498 176.870 -0.029 0.000 1.087 34 L CA -0.213 54.588 54.840 -0.064 0.000 0.874 34 L CB 0.165 42.164 42.059 -0.099 0.000 1.114 34 L HN 0.046 nan 8.230 nan 0.000 0.488 35 L N 3.808 125.027 121.223 -0.007 0.000 2.562 35 L HA 0.082 4.422 4.340 -0.001 0.000 0.271 35 L C -1.751 175.162 176.870 0.071 0.000 1.167 35 L CA -0.930 53.947 54.840 0.062 0.000 0.917 35 L CB -0.090 42.011 42.059 0.070 0.000 1.187 35 L HN -0.040 nan 8.230 nan 0.000 0.482 36 P HA 0.462 nan 4.420 nan 0.000 0.283 36 P C -2.665 174.728 177.300 0.155 0.000 1.278 36 P CA -1.945 61.210 63.100 0.091 0.000 0.834 36 P CB 0.334 32.072 31.700 0.063 0.000 1.150 37 P HA 0.469 nan 4.420 nan 0.000 0.271 37 P C -0.086 177.324 177.300 0.182 0.000 1.218 37 P CA 0.393 63.551 63.100 0.098 0.000 0.780 37 P CB 0.248 31.973 31.700 0.041 0.000 0.901 38 G N 0.675 109.621 108.800 0.243 0.000 2.356 38 G HA2 0.282 4.242 3.960 -0.001 0.000 0.294 38 G HA3 0.282 4.242 3.960 -0.001 0.000 0.294 38 G C -0.342 174.713 174.900 0.259 0.000 1.423 38 G CA -0.299 44.940 45.100 0.233 0.000 0.806 38 G HN 0.343 nan 8.290 nan 0.000 0.527 39 E N -0.644 119.645 120.200 0.148 0.000 2.228 39 E HA 0.246 4.595 4.350 -0.001 0.000 0.197 39 E C 1.378 178.041 176.600 0.105 0.000 0.909 39 E CA 0.980 57.452 56.400 0.120 0.000 0.911 39 E CB 0.570 30.298 29.700 0.046 0.000 0.887 39 E HN 0.684 nan 8.360 nan 0.000 0.481 40 S N 0.559 116.281 115.700 0.036 0.000 2.454 40 S HA 0.628 5.097 4.470 -0.001 0.000 0.306 40 S C -0.743 173.841 174.600 -0.025 0.000 1.100 40 S CA -0.973 57.250 58.200 0.039 0.000 1.087 40 S CB 1.651 64.862 63.200 0.018 0.000 1.019 40 S HN 0.140 nan 8.310 nan 0.000 0.480 41 L N 3.127 124.287 121.223 -0.106 0.000 2.365 41 L HA 0.855 5.195 4.340 -0.001 0.000 0.273 41 L C -1.588 175.042 176.870 -0.400 0.000 1.000 41 L CA -0.930 53.697 54.840 -0.356 0.000 0.819 41 L CB 1.885 43.605 42.059 -0.564 0.000 1.284 41 L HN 0.844 nan 8.230 nan 0.000 0.418 42 L N 3.871 124.685 121.223 -0.681 0.000 2.372 42 L HA 0.571 4.910 4.340 -0.001 0.000 0.274 42 L C -0.940 175.617 176.870 -0.522 0.000 0.988 42 L CA -0.039 54.256 54.840 -0.909 0.000 0.833 42 L CB 1.592 42.543 42.059 -1.847 0.000 1.236 42 L HN 0.804 nan 8.230 nan 0.000 0.410 43 E N 4.231 124.206 120.200 -0.375 0.000 2.113 43 E HA 0.446 4.795 4.350 -0.001 0.000 0.273 43 E C -1.356 175.137 176.600 -0.178 0.000 0.924 43 E CA -0.758 55.510 56.400 -0.220 0.000 0.764 43 E CB 1.478 31.100 29.700 -0.131 0.000 1.104 43 E HN 0.577 nan 8.360 nan 0.000 0.406 44 V N 3.837 123.681 119.914 -0.117 0.000 2.432 44 V HA 0.382 4.502 4.120 -0.001 0.000 0.271 44 V C 0.953 177.033 176.094 -0.024 0.000 1.046 44 V CA 0.432 62.693 62.300 -0.066 0.000 0.945 44 V CB 0.927 32.728 31.823 -0.037 0.000 0.992 44 V HN 1.004 nan 8.190 nan 0.000 0.471 45 G N 4.238 113.013 108.800 -0.041 0.000 2.291 45 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.271 45 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.271 45 G C 0.716 175.609 174.900 -0.012 0.000 1.099 45 G CA 0.256 45.329 45.100 -0.044 0.000 0.919 45 G HN 1.411 nan 8.290 nan 0.000 0.496 46 A N -0.407 122.410 122.820 -0.004 0.000 2.216 46 A HA 0.472 4.791 4.320 -0.001 0.000 0.214 46 A C 2.927 180.601 177.584 0.149 0.000 1.160 46 A CA 1.836 53.907 52.037 0.057 0.000 0.725 46 A CB -0.595 18.318 19.000 -0.146 0.000 0.784 46 A HN 2.639 nan 8.150 nan 0.000 0.472 47 G N -0.038 108.764 108.800 0.003 0.000 2.702 47 G HA2 -0.493 3.467 3.960 -0.001 0.000 0.342 47 G HA3 -0.493 3.467 3.960 -0.001 0.000 0.342 47 G C 1.274 176.115 174.900 -0.099 0.000 1.258 47 G CA 2.355 47.337 45.100 -0.197 0.000 0.990 47 G HN 1.396 nan 8.290 nan 0.000 0.548 48 T N -1.025 113.426 114.554 -0.172 0.000 3.169 48 T HA 0.447 4.796 4.350 -0.001 0.000 0.250 48 T C 2.077 176.830 174.700 0.088 0.000 1.111 48 T CA 1.282 63.325 62.100 -0.096 0.000 1.010 48 T CB -0.134 68.694 68.868 -0.067 0.000 0.984 48 T HN 2.657 nan 8.240 nan 0.000 0.537 49 G N 0.730 109.716 108.800 0.310 0.000 2.198 49 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.260 49 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.260 49 G C 0.247 175.243 174.900 0.160 0.000 1.025 49 G CA 0.372 45.730 45.100 0.429 0.000 0.769 49 G HN 0.591 nan 8.290 nan 0.000 0.507 50 Y N -0.746 119.511 120.300 -0.072 0.000 2.165 50 Y HA -0.080 4.469 4.550 -0.001 0.000 0.286 50 Y C 2.514 178.167 175.900 -0.412 0.000 1.155 50 Y CA 2.694 60.607 58.100 -0.310 0.000 1.164 50 Y CB -0.189 37.950 38.460 -0.535 0.000 0.978 50 Y HN 0.456 nan 8.280 nan 0.000 0.513 51 W N -0.727 120.608 121.300 0.059 0.000 2.494 51 W HA -0.013 4.646 4.660 -0.001 0.000 0.286 51 W C 2.206 178.681 176.519 -0.072 0.000 1.218 51 W CA 0.325 57.633 57.345 -0.062 0.000 1.313 51 W CB -0.439 28.973 29.460 -0.079 0.000 1.105 51 W HN -0.048 nan 8.180 nan 0.000 0.561 52 L N 1.044 122.356 121.223 0.149 0.000 2.043 52 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 52 L C 2.672 179.567 176.870 0.042 0.000 1.075 52 L CA 1.881 56.756 54.840 0.057 0.000 0.752 52 L CB -0.696 41.351 42.059 -0.020 0.000 0.891 52 L HN 0.138 nan 8.230 nan 0.000 0.432 53 R N -0.388 120.116 120.500 0.007 0.000 2.236 53 R HA -0.072 4.268 4.340 -0.001 0.000 0.208 53 R C 2.031 178.287 176.300 -0.072 0.000 1.036 53 R CA 0.666 56.748 56.100 -0.031 0.000 1.001 53 R CB -0.242 30.023 30.300 -0.058 0.000 0.896 53 R HN 0.292 nan 8.270 nan 0.000 0.464 54 R N 0.592 121.036 120.500 -0.093 0.000 2.223 54 R HA 0.268 4.608 4.340 -0.001 0.000 0.198 54 R C 0.341 176.646 176.300 0.010 0.000 0.984 54 R CA -0.031 56.024 56.100 -0.076 0.000 1.018 54 R CB 0.167 30.381 30.300 -0.143 0.000 0.945 54 R HN 0.121 nan 8.270 nan 0.000 0.479 55 L N 2.907 124.171 121.223 0.068 0.000 2.417 55 L HA 0.135 4.475 4.340 -0.001 0.000 0.268 55 L C -1.192 175.680 176.870 0.004 0.000 1.158 55 L CA -1.370 53.514 54.840 0.074 0.000 0.819 55 L CB 0.605 42.792 42.059 0.215 0.000 1.112 55 L HN -0.068 nan 8.230 nan 0.000 0.458 56 P HA -0.096 nan 4.420 nan 0.000 0.231 56 P C 0.010 177.206 177.300 -0.173 0.000 1.168 56 P CA 0.325 63.318 63.100 -0.177 0.000 0.779 56 P CB 0.160 31.712 31.700 -0.248 0.000 0.844 57 Y N 2.348 122.637 120.300 -0.018 0.000 2.904 57 Y HA -0.039 4.511 4.550 -0.000 0.000 0.336 57 Y C -0.284 175.607 175.900 -0.015 0.000 1.263 57 Y CA -1.206 56.884 58.100 -0.017 0.000 1.547 57 Y CB -0.772 37.676 38.460 -0.019 0.000 1.272 57 Y HN 0.095 nan 8.280 nan 0.000 0.596 58 P HA -0.161 nan 4.420 nan 0.000 0.222 58 P C 0.079 177.418 177.300 0.065 0.000 1.153 58 P CA 1.224 64.364 63.100 0.066 0.000 0.798 58 P CB 0.629 32.355 31.700 0.045 0.000 0.796 59 Q N 0.926 120.777 119.800 0.085 0.000 2.381 59 Q HA 0.322 4.662 4.340 -0.001 0.000 0.263 59 Q C -0.733 175.294 176.000 0.045 0.000 1.030 59 Q CA -0.181 55.651 55.803 0.049 0.000 0.772 59 Q CB 1.396 30.150 28.738 0.027 0.000 1.232 59 Q HN 0.182 nan 8.270 nan 0.000 0.476 60 K N 1.627 122.034 120.400 0.011 0.000 2.345 60 K HA 0.681 5.000 4.320 -0.001 0.000 0.255 60 K C -0.862 175.666 176.600 -0.120 0.000 0.934 60 K CA -0.768 55.488 56.287 -0.052 0.000 0.801 60 K CB 2.223 34.696 32.500 -0.045 0.000 1.137 60 K HN 0.181 nan 8.250 nan 0.000 0.424 61 V N 1.209 121.005 119.914 -0.195 0.000 2.638 61 V HA 0.560 4.679 4.120 -0.001 0.000 0.306 61 V C -0.062 175.782 176.094 -0.417 0.000 1.052 61 V CA -0.963 61.188 62.300 -0.248 0.000 0.885 61 V CB 1.960 33.716 31.823 -0.111 0.000 0.999 61 V HN 0.939 nan 8.190 nan 0.000 0.424 62 G N 2.747 111.198 108.800 -0.583 0.000 2.478 62 G HA2 0.600 4.560 3.960 -0.001 0.000 0.317 62 G HA3 0.600 4.560 3.960 -0.001 0.000 0.317 62 G C -1.164 173.542 174.900 -0.322 0.000 1.259 62 G CA -0.498 44.197 45.100 -0.675 0.000 0.933 62 G HN 0.525 nan 8.290 nan 0.000 0.478 63 V N 2.289 122.105 119.914 -0.163 0.000 2.350 63 V HA 0.516 4.636 4.120 -0.001 0.000 0.276 63 V C -0.417 175.642 176.094 -0.058 0.000 1.028 63 V CA -0.468 61.807 62.300 -0.042 0.000 0.860 63 V CB 1.250 33.081 31.823 0.013 0.000 0.990 63 V HN 0.809 nan 8.190 nan 0.000 0.453 64 E N 8.224 128.399 120.200 -0.042 0.000 2.274 64 E HA 0.462 4.812 4.350 -0.001 0.000 0.269 64 E C -2.257 174.185 176.600 -0.263 0.000 0.891 64 E CA -1.788 54.555 56.400 -0.095 0.000 0.784 64 E CB 2.595 32.345 29.700 0.083 0.000 1.225 64 E HN 0.293 nan 8.360 nan 0.000 0.412 65 P HA -0.002 nan 4.420 nan 0.000 0.224 65 P C 0.301 177.345 177.300 -0.427 0.000 1.157 65 P CA 0.083 62.701 63.100 -0.804 0.000 0.799 65 P CB 0.434 31.305 31.700 -1.382 0.000 0.809 66 S N 0.902 116.449 115.700 -0.254 0.000 2.465 66 S HA 0.038 4.508 4.470 -0.001 0.000 0.280 66 S C 1.389 175.910 174.600 -0.131 0.000 1.232 66 S CA -0.358 57.760 58.200 -0.137 0.000 1.066 66 S CB -0.009 63.123 63.200 -0.114 0.000 0.929 66 S HN -0.049 nan 8.310 nan 0.000 0.494 67 E N 3.547 123.693 120.200 -0.089 0.000 2.085 67 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 67 E C 1.342 177.884 176.600 -0.097 0.000 0.994 67 E CA 1.066 57.416 56.400 -0.084 0.000 0.801 67 E CB -0.546 29.127 29.700 -0.045 0.000 0.743 67 E HN 0.809 nan 8.360 nan 0.000 0.453 71 A N 0.119 122.782 122.820 -0.261 0.000 1.892 71 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 71 A C 1.971 179.385 177.584 -0.282 0.000 1.188 71 A CA 2.833 54.730 52.037 -0.233 0.000 0.631 71 A CB -0.901 18.009 19.000 -0.150 0.000 0.822 71 A HN 0.286 nan 8.150 nan 0.000 0.447 72 V N -0.322 119.430 119.914 -0.271 0.000 2.323 72 V HA -0.098 4.021 4.120 -0.001 0.000 0.244 72 V C 2.860 178.734 176.094 -0.367 0.000 1.041 72 V CA 1.753 63.905 62.300 -0.246 0.000 1.025 72 V CB -1.567 30.157 31.823 -0.166 0.000 0.656 72 V HN 0.609 nan 8.190 nan 0.000 0.451 73 G N 1.604 110.074 108.800 -0.549 0.000 2.529 73 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.219 73 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.219 73 G C 1.576 175.712 174.900 -1.274 0.000 1.177 73 G CA 1.292 45.863 45.100 -0.882 0.000 0.773 73 G HN 0.634 nan 8.290 nan 0.000 0.573 74 R N -0.061 119.419 120.500 -1.701 0.000 2.189 74 R HA 0.142 4.482 4.340 -0.001 0.000 0.223 74 R C 2.390 178.410 176.300 -0.467 0.000 1.092 74 R CA 1.184 56.471 56.100 -1.355 0.000 0.989 74 R CB -0.359 29.351 30.300 -0.983 0.000 0.876 74 R HN 0.324 nan 8.270 nan 0.000 0.457 75 R N 0.992 121.267 120.500 -0.374 0.000 2.062 75 R HA 0.048 4.388 4.340 -0.001 0.000 0.229 75 R C 2.199 178.431 176.300 -0.113 0.000 1.128 75 R CA 1.425 57.413 56.100 -0.187 0.000 0.960 75 R CB 0.072 30.275 30.300 -0.162 0.000 0.855 75 R HN 0.213 nan 8.270 nan 0.000 0.432 76 R N -0.931 119.498 120.500 -0.118 0.000 2.153 76 R HA 0.108 4.448 4.340 -0.001 0.000 0.218 76 R C 0.387 176.709 176.300 0.035 0.000 1.072 76 R CA 1.001 57.079 56.100 -0.037 0.000 0.990 76 R CB 0.380 30.662 30.300 -0.030 0.000 0.889 76 R HN 0.078 nan 8.270 nan 0.000 0.452 77 A N 1.387 124.283 122.820 0.128 0.000 3.214 77 A HA 0.274 4.594 4.320 -0.001 0.000 0.304 77 A C -1.942 175.867 177.584 0.373 0.000 0.969 77 A CA -1.160 51.041 52.037 0.274 0.000 0.986 77 A CB 0.432 19.697 19.000 0.442 0.000 1.073 77 A HN -0.041 nan 8.150 nan 0.000 0.487 78 P HA -0.249 nan 4.420 nan 0.000 0.218 78 P C 1.113 178.516 177.300 0.172 0.000 1.148 78 P CA 1.519 64.720 63.100 0.168 0.000 0.822 78 P CB 0.174 31.915 31.700 0.069 0.000 0.784 79 E N 0.520 120.796 120.200 0.126 0.000 2.333 79 E HA -0.064 4.286 4.350 -0.001 0.000 0.198 79 E C 0.844 177.491 176.600 0.078 0.000 1.007 79 E CA 0.522 56.973 56.400 0.084 0.000 0.845 79 E CB -0.674 29.059 29.700 0.055 0.000 0.766 79 E HN 0.171 nan 8.360 nan 0.000 0.507 80 A N 0.835 123.717 122.820 0.103 0.000 2.269 80 A HA 0.481 4.800 4.320 -0.001 0.000 0.319 80 A C -0.220 177.365 177.584 0.002 0.000 1.110 80 A CA -0.459 51.563 52.037 -0.026 0.000 0.847 80 A CB 1.027 19.893 19.000 -0.223 0.000 1.161 80 A HN 0.059 nan 8.150 nan 0.000 0.497 81 T N 1.402 115.907 114.554 -0.082 0.000 2.728 81 T HA 0.331 4.680 4.350 -0.001 0.000 0.296 81 T C -1.109 173.539 174.700 -0.087 0.000 0.940 81 T CA 0.464 62.573 62.100 0.015 0.000 1.013 81 T CB -0.153 68.744 68.868 0.049 0.000 0.912 81 T HN 0.454 nan 8.240 nan 0.000 0.484 82 W N 3.163 124.483 121.300 0.034 0.000 2.335 82 W HA 0.550 5.210 4.660 -0.001 0.000 0.307 82 W C -0.617 175.915 176.519 0.021 0.000 1.117 82 W CA -0.669 56.686 57.345 0.016 0.000 1.228 82 W CB 0.851 30.302 29.460 -0.015 0.000 1.240 82 W HN 0.283 nan 8.180 nan 0.000 0.468 83 V N 4.529 124.553 119.914 0.184 0.000 2.459 83 V HA 0.400 4.519 4.120 -0.001 0.000 0.295 83 V C 0.122 176.244 176.094 0.047 0.000 1.029 83 V CA -1.438 60.930 62.300 0.113 0.000 0.874 83 V CB 1.562 33.458 31.823 0.121 0.000 0.985 83 V HN 0.429 nan 8.190 nan 0.000 0.438 84 R N 3.579 124.075 120.500 -0.007 0.000 2.248 84 R HA 0.671 5.010 4.340 -0.001 0.000 0.337 84 R C -0.314 175.880 176.300 -0.177 0.000 1.106 84 R CA 0.236 56.268 56.100 -0.112 0.000 0.959 84 R CB 0.296 30.542 30.300 -0.091 0.000 1.075 84 R HN 0.931 nan 8.270 nan 0.000 0.480 85 A N 4.371 127.022 122.820 -0.281 0.000 2.557 85 A HA 0.524 4.844 4.320 -0.001 0.000 0.292 85 A C -1.830 175.544 177.584 -0.351 0.000 1.139 85 A CA -0.833 51.086 52.037 -0.195 0.000 0.665 85 A CB 1.042 20.017 19.000 -0.043 0.000 1.285 85 A HN 0.623 nan 8.150 nan 0.000 0.433 86 W N -0.086 121.215 121.300 0.003 0.000 2.570 86 W HA 0.458 5.118 4.660 -0.000 0.000 0.337 86 W C 1.166 177.695 176.519 0.016 0.000 1.067 86 W CA 0.131 57.483 57.345 0.013 0.000 1.229 86 W CB 2.017 31.483 29.460 0.010 0.000 1.355 86 W HN 1.066 nan 8.180 nan 0.000 0.555 87 G N 1.103 110.022 108.800 0.199 0.000 2.450 87 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.220 87 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.220 87 G C 1.027 176.005 174.900 0.131 0.000 1.130 87 G CA 0.958 46.134 45.100 0.127 0.000 0.760 87 G HN 0.462 nan 8.290 nan 0.000 0.557 88 E N 0.291 120.590 120.200 0.165 0.000 2.204 88 E HA 0.205 4.554 4.350 -0.001 0.000 0.195 88 E C 1.270 177.925 176.600 0.092 0.000 0.990 88 E CA 1.005 57.468 56.400 0.106 0.000 0.821 88 E CB 0.030 29.779 29.700 0.081 0.000 0.750 88 E HN 0.372 nan 8.360 nan 0.000 0.477 89 A N 0.740 123.636 122.820 0.126 0.000 2.984 89 A HA 0.368 4.687 4.320 -0.001 0.000 0.320 89 A C -0.864 176.767 177.584 0.079 0.000 1.142 89 A CA -0.584 51.507 52.037 0.090 0.000 0.772 89 A CB 0.052 19.098 19.000 0.076 0.000 1.195 89 A HN 0.062 nan 8.150 nan 0.000 0.459 90 L N 3.120 124.391 121.223 0.079 0.000 2.361 90 L HA 0.299 4.638 4.340 -0.001 0.000 0.278 90 L C -1.473 175.342 176.870 -0.092 0.000 1.113 90 L CA -1.420 53.457 54.840 0.061 0.000 0.849 90 L CB 0.968 43.182 42.059 0.260 0.000 1.155 90 L HN 0.452 nan 8.230 nan 0.000 0.452 91 P HA 0.121 nan 4.420 nan 0.000 0.228 91 P C -0.976 175.909 177.300 -0.691 0.000 1.748 91 P CA 0.200 63.017 63.100 -0.471 0.000 0.909 91 P CB -0.363 31.068 31.700 -0.447 0.000 1.882 92 F N 1.358 121.357 119.950 0.081 0.000 2.588 92 F HA 0.493 5.020 4.527 -0.000 0.000 0.314 92 F C -1.895 173.933 175.800 0.046 0.000 1.069 92 F CA -2.728 55.318 58.000 0.077 0.000 0.931 92 F CB 1.126 40.233 39.000 0.178 0.000 1.260 92 F HN -0.129 nan 8.300 nan 0.000 0.465 93 P HA 0.262 nan 4.420 nan 0.000 0.274 93 P C -0.110 177.251 177.300 0.101 0.000 1.256 93 P CA -0.288 62.873 63.100 0.102 0.000 0.795 93 P CB 0.715 32.447 31.700 0.053 0.000 1.038 94 G N 0.225 109.065 108.800 0.067 0.000 2.614 94 G HA2 0.061 4.021 3.960 -0.001 0.000 0.239 94 G HA3 0.061 4.021 3.960 -0.001 0.000 0.239 94 G C -0.221 174.697 174.900 0.029 0.000 1.240 94 G CA -0.401 44.735 45.100 0.059 0.000 0.842 94 G HN 0.646 nan 8.290 nan 0.000 0.584 95 E N -0.640 119.579 120.200 0.032 0.000 2.210 95 E HA -0.252 4.098 4.350 -0.001 0.000 0.201 95 E C 1.000 177.566 176.600 -0.055 0.000 1.339 95 E CA 0.588 56.991 56.400 0.004 0.000 0.699 95 E CB -1.746 27.953 29.700 -0.001 0.000 1.126 95 E HN 0.617 nan 8.360 nan 0.000 0.355 96 S N -1.262 114.373 115.700 -0.108 0.000 2.559 96 S HA 0.291 4.761 4.470 -0.001 0.000 0.226 96 S C 0.183 174.412 174.600 -0.618 0.000 1.030 96 S CA -0.360 57.625 58.200 -0.359 0.000 0.956 96 S CB 0.368 63.288 63.200 -0.468 0.000 0.900 96 S HN 0.216 nan 8.310 nan 0.000 0.510 97 F N 1.837 121.712 119.950 -0.125 0.000 2.561 97 F HA 0.535 5.061 4.527 -0.001 0.000 0.321 97 F C 0.584 176.313 175.800 -0.119 0.000 1.065 97 F CA -1.154 56.751 58.000 -0.157 0.000 0.934 97 F CB 1.524 40.395 39.000 -0.215 0.000 1.215 97 F HN -0.159 nan 8.300 nan 0.000 0.471 98 D N 0.500 120.946 120.400 0.077 0.000 2.240 98 D HA 0.111 4.751 4.640 -0.001 0.000 0.206 98 D C -0.121 176.163 176.300 -0.027 0.000 0.963 98 D CA 1.208 55.215 54.000 0.012 0.000 0.863 98 D CB 0.708 41.508 40.800 -0.001 0.000 0.973 98 D HN 0.051 nan 8.370 nan 0.000 0.501 99 V N 1.085 120.940 119.914 -0.100 0.000 2.733 99 V HA 0.338 4.458 4.120 -0.001 0.000 0.306 99 V C -0.473 175.481 176.094 -0.234 0.000 1.084 99 V CA -0.843 61.348 62.300 -0.181 0.000 0.905 99 V CB 3.042 34.651 31.823 -0.357 0.000 1.010 99 V HN -0.287 nan 8.190 nan 0.000 0.424 100 V N 5.360 125.168 119.914 -0.178 0.000 2.487 100 V HA 0.543 4.663 4.120 -0.001 0.000 0.298 100 V C -0.657 175.349 176.094 -0.145 0.000 1.028 100 V CA -0.560 61.603 62.300 -0.227 0.000 0.860 100 V CB 1.797 33.512 31.823 -0.181 0.000 0.991 100 V HN 0.688 nan 8.190 nan 0.000 0.427 101 L N 6.495 127.622 121.223 -0.159 0.000 2.317 101 L HA 0.688 5.027 4.340 -0.001 0.000 0.281 101 L C -0.930 175.924 176.870 -0.026 0.000 1.024 101 L CA -0.013 54.781 54.840 -0.076 0.000 0.810 101 L CB 1.429 43.437 42.059 -0.085 0.000 1.240 101 L HN 0.597 nan 8.230 nan 0.000 0.427 102 L N 6.024 127.265 121.223 0.029 0.000 2.454 102 L HA 0.379 4.719 4.340 -0.001 0.000 0.258 102 L C -1.334 175.602 176.870 0.110 0.000 1.025 102 L CA -0.184 54.692 54.840 0.059 0.000 0.901 102 L CB 1.104 43.176 42.059 0.022 0.000 1.210 102 L HN 0.539 nan 8.230 nan 0.000 0.457 103 F N 3.122 123.088 119.950 0.026 0.000 2.361 103 F HA 0.224 4.751 4.527 -0.001 0.000 0.364 103 F C 1.172 177.079 175.800 0.179 0.000 1.120 103 F CA -0.285 57.752 58.000 0.062 0.000 1.102 103 F CB 1.055 40.066 39.000 0.018 0.000 1.183 103 F HN 0.598 nan 8.300 nan 0.000 0.476 104 T N 0.882 115.422 114.554 -0.025 0.000 3.708 104 T HA -0.275 4.074 4.350 -0.001 0.000 0.375 104 T C 0.612 175.491 174.700 0.298 0.000 0.763 104 T CA 1.313 63.502 62.100 0.149 0.000 1.915 104 T CB -2.231 66.818 68.868 0.302 0.000 1.783 104 T HN 0.753 nan 8.240 nan 0.000 0.734 105 T N -0.092 114.586 114.554 0.206 0.000 3.026 105 T HA 0.341 4.691 4.350 -0.001 0.000 0.245 105 T C 1.998 176.800 174.700 0.170 0.000 1.004 105 T CA 0.377 62.619 62.100 0.237 0.000 1.069 105 T CB 0.006 68.964 68.868 0.150 0.000 1.005 105 T HN 0.457 nan 8.240 nan 0.000 0.472 106 L N 1.275 122.539 121.223 0.069 0.000 2.261 106 L HA -0.088 4.252 4.340 -0.001 0.000 0.216 106 L C 2.233 179.062 176.870 -0.069 0.000 1.114 106 L CA 1.154 56.000 54.840 0.011 0.000 0.777 106 L CB -0.501 41.550 42.059 -0.014 0.000 0.910 106 L HN 0.230 nan 8.230 nan 0.000 0.440 107 E N -0.575 119.524 120.200 -0.169 0.000 2.338 107 E HA -0.128 4.222 4.350 -0.001 0.000 0.197 107 E C 1.222 177.386 176.600 -0.727 0.000 1.007 107 E CA 1.164 57.248 56.400 -0.528 0.000 0.849 107 E CB 0.035 29.270 29.700 -0.776 0.000 0.774 107 E HN 0.450 nan 8.360 nan 0.000 0.506 108 F N -1.261 118.712 119.950 0.038 0.000 2.767 108 F HA 0.158 4.685 4.527 -0.001 0.000 0.323 108 F C 0.719 176.568 175.800 0.082 0.000 1.091 108 F CA -0.574 57.469 58.000 0.072 0.000 1.192 108 F CB 0.132 39.244 39.000 0.187 0.000 1.056 108 F HN -0.201 nan 8.300 nan 0.000 0.571 109 V N -0.900 119.132 119.914 0.197 0.000 3.376 109 V HA 0.111 4.231 4.120 -0.001 0.000 0.303 109 V C 1.219 177.386 176.094 0.121 0.000 1.100 109 V CA -0.180 62.221 62.300 0.167 0.000 1.126 109 V CB 0.940 32.833 31.823 0.117 0.000 1.085 109 V HN 0.369 nan 8.190 nan 0.000 0.480 110 E N -0.359 119.910 120.200 0.115 0.000 2.340 110 E HA 0.023 4.373 4.350 -0.001 0.000 0.194 110 E C 0.030 176.650 176.600 0.033 0.000 0.996 110 E CA 0.444 56.883 56.400 0.065 0.000 0.869 110 E CB 0.390 30.118 29.700 0.045 0.000 0.835 110 E HN 0.921 nan 8.360 nan 0.000 0.493 111 D N -0.088 120.334 120.400 0.037 0.000 2.479 111 D HA 0.070 4.710 4.640 -0.001 0.000 0.246 111 D C 0.751 177.060 176.300 0.014 0.000 1.336 111 D CA -0.226 53.783 54.000 0.016 0.000 0.967 111 D CB 1.926 42.731 40.800 0.010 0.000 1.275 111 D HN -0.119 nan 8.370 nan 0.000 0.577 112 V N 3.946 123.859 119.914 -0.001 0.000 2.270 112 V HA -0.175 3.944 4.120 -0.001 0.000 0.245 112 V C 2.260 178.339 176.094 -0.025 0.000 1.043 112 V CA 1.588 63.880 62.300 -0.013 0.000 1.014 112 V CB -0.265 31.541 31.823 -0.028 0.000 0.645 112 V HN 0.578 nan 8.190 nan 0.000 0.447 113 E N -0.214 119.970 120.200 -0.028 0.000 2.118 113 E HA -0.273 4.076 4.350 -0.001 0.000 0.195 113 E C 2.414 178.999 176.600 -0.025 0.000 0.992 113 E CA 1.359 57.738 56.400 -0.035 0.000 0.804 113 E CB -0.181 29.501 29.700 -0.030 0.000 0.741 113 E HN 0.433 nan 8.360 nan 0.000 0.458 114 R N 0.643 121.137 120.500 -0.010 0.000 2.066 114 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 114 R C 2.315 178.620 176.300 0.009 0.000 1.131 114 R CA 1.084 57.185 56.100 0.002 0.000 0.955 114 R CB -0.144 30.161 30.300 0.009 0.000 0.851 114 R HN 0.007 nan 8.270 nan 0.000 0.432 115 V N 1.360 121.282 119.914 0.014 0.000 2.392 115 V HA -0.260 3.859 4.120 -0.001 0.000 0.249 115 V C 2.278 178.370 176.094 -0.004 0.000 1.059 115 V CA 1.696 64.008 62.300 0.021 0.000 1.051 115 V CB -0.363 31.477 31.823 0.029 0.000 0.658 115 V HN 0.357 nan 8.190 nan 0.000 0.455 116 L N -1.278 119.925 121.223 -0.032 0.000 2.141 116 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 116 L C 2.357 179.200 176.870 -0.046 0.000 1.094 116 L CA 0.821 55.622 54.840 -0.065 0.000 0.763 116 L CB -0.451 41.541 42.059 -0.112 0.000 0.908 116 L HN 0.288 nan 8.230 nan 0.000 0.437 117 L N -0.475 120.732 121.223 -0.027 0.000 2.027 117 L HA -0.166 4.174 4.340 -0.001 0.000 0.206 117 L C 2.665 179.541 176.870 0.010 0.000 1.074 117 L CA 1.619 56.453 54.840 -0.011 0.000 0.745 117 L CB -0.874 41.181 42.059 -0.005 0.000 0.898 117 L HN 0.182 nan 8.230 nan 0.000 0.433 118 E N -0.393 119.820 120.200 0.022 0.000 2.085 118 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 118 E C 2.259 178.890 176.600 0.051 0.000 0.994 118 E CA 1.370 57.799 56.400 0.049 0.000 0.801 118 E CB -0.285 29.452 29.700 0.062 0.000 0.743 118 E HN 0.451 nan 8.360 nan 0.000 0.453 119 A N 1.316 124.148 122.820 0.020 0.000 1.908 119 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 119 A C 2.203 179.795 177.584 0.014 0.000 1.181 119 A CA 2.011 54.048 52.037 0.001 0.000 0.627 119 A CB -0.373 18.609 19.000 -0.030 0.000 0.818 119 A HN 0.054 nan 8.150 nan 0.000 0.445 120 R N -0.024 120.482 120.500 0.009 0.000 2.119 120 R HA 0.012 4.351 4.340 -0.001 0.000 0.222 120 R C 2.193 178.516 176.300 0.038 0.000 1.088 120 R CA 1.603 57.715 56.100 0.018 0.000 0.984 120 R CB -0.623 29.678 30.300 0.002 0.000 0.884 120 R HN 0.592 nan 8.270 nan 0.000 0.447 121 R N -0.511 120.016 120.500 0.046 0.000 2.066 121 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 121 R C 1.705 178.055 176.300 0.084 0.000 1.131 121 R CA 1.619 57.754 56.100 0.058 0.000 0.955 121 R CB -0.370 29.966 30.300 0.060 0.000 0.851 121 R HN 0.147 nan 8.270 nan 0.000 0.432 122 V N 1.268 121.255 119.914 0.121 0.000 2.759 122 V HA -0.093 4.027 4.120 -0.001 0.000 0.256 122 V C 0.730 176.935 176.094 0.185 0.000 1.080 122 V CA 0.582 62.999 62.300 0.195 0.000 1.101 122 V CB -0.247 31.739 31.823 0.273 0.000 0.698 122 V HN 0.172 nan 8.190 nan 0.000 0.477 123 L N 1.435 122.727 121.223 0.116 0.000 2.349 123 L HA 0.293 4.633 4.340 -0.001 0.000 0.275 123 L C 0.860 177.767 176.870 0.061 0.000 1.115 123 L CA 0.214 55.108 54.840 0.091 0.000 0.820 123 L CB 0.849 42.941 42.059 0.055 0.000 1.135 123 L HN 0.361 nan 8.230 nan 0.000 0.445 124 R N 4.366 124.893 120.500 0.045 0.000 2.577 124 R HA 0.488 4.828 4.340 -0.001 0.000 0.269 124 R C -2.324 173.990 176.300 0.023 0.000 1.084 124 R CA -1.723 54.389 56.100 0.020 0.000 1.163 124 R CB -0.630 29.668 30.300 -0.003 0.000 1.100 124 R HN 0.399 nan 8.270 nan 0.000 0.547 125 P HA -0.093 nan 4.420 nan 0.000 0.255 125 P C 0.306 177.619 177.300 0.022 0.000 1.151 125 P CA 2.101 65.213 63.100 0.019 0.000 0.767 125 P CB 0.190 31.898 31.700 0.012 0.000 0.736 126 G N 2.570 111.387 108.800 0.028 0.000 2.168 126 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.257 126 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.257 126 G C 0.679 175.600 174.900 0.035 0.000 0.997 126 G CA -0.194 44.925 45.100 0.032 0.000 0.708 126 G HN 0.881 nan 8.290 nan 0.000 0.520 127 G N -0.250 108.572 108.800 0.036 0.000 2.554 127 G HA2 0.607 4.567 3.960 -0.001 0.000 0.238 127 G HA3 0.607 4.567 3.960 -0.001 0.000 0.238 127 G C 0.444 175.370 174.900 0.044 0.000 1.259 127 G CA 0.629 45.750 45.100 0.035 0.000 0.843 127 G HN 1.622 nan 8.290 nan 0.000 0.582 128 A N 1.204 124.042 122.820 0.031 0.000 2.276 128 A HA 0.552 4.872 4.320 -0.001 0.000 0.300 128 A C -0.397 177.212 177.584 0.041 0.000 1.235 128 A CA -0.497 51.564 52.037 0.041 0.000 0.867 128 A CB 0.995 20.008 19.000 0.022 0.000 1.137 128 A HN 0.941 nan 8.150 nan 0.000 0.527 129 L N 4.396 125.683 121.223 0.107 0.000 2.280 129 L HA 0.617 4.956 4.340 -0.001 0.000 0.287 129 L C -0.910 176.081 176.870 0.202 0.000 1.023 129 L CA -0.138 54.773 54.840 0.117 0.000 0.819 129 L CB 1.449 43.584 42.059 0.127 0.000 1.212 129 L HN 0.351 nan 8.230 nan 0.000 0.420 130 V N 6.249 126.229 119.914 0.110 0.000 2.384 130 V HA 0.545 4.665 4.120 -0.001 0.000 0.287 130 V C -0.349 175.818 176.094 0.121 0.000 1.020 130 V CA -0.538 61.830 62.300 0.113 0.000 0.850 130 V CB 1.761 33.594 31.823 0.017 0.000 0.987 130 V HN 0.556 nan 8.190 nan 0.000 0.436 131 V N 3.823 123.868 119.914 0.217 0.000 2.495 131 V HA 0.853 4.972 4.120 -0.001 0.000 0.298 131 V C 0.503 176.613 176.094 0.028 0.000 1.031 131 V CA -0.392 61.990 62.300 0.138 0.000 0.871 131 V CB 1.934 33.859 31.823 0.170 0.000 0.988 131 V HN 0.925 nan 8.190 nan 0.000 0.432 132 G N 2.809 111.540 108.800 -0.116 0.000 2.590 132 G HA2 0.733 4.693 3.960 -0.001 0.000 0.310 132 G HA3 0.733 4.693 3.960 -0.001 0.000 0.310 132 G C -0.995 173.732 174.900 -0.290 0.000 1.347 132 G CA -0.521 44.370 45.100 -0.348 0.000 0.963 132 G HN 1.039 nan 8.290 nan 0.000 0.494 133 V N 0.193 120.027 119.914 -0.134 0.000 3.078 133 V HA 0.679 4.799 4.120 -0.001 0.000 0.311 133 V C -0.341 175.775 176.094 0.037 0.000 1.138 133 V CA -1.377 60.913 62.300 -0.017 0.000 1.007 133 V CB 1.880 33.755 31.823 0.086 0.000 1.045 133 V HN 0.606 nan 8.190 nan 0.000 0.432 134 L N 1.856 123.158 121.223 0.131 0.000 2.334 134 L HA 0.404 4.744 4.340 -0.001 0.000 0.286 134 L C 0.576 177.570 176.870 0.207 0.000 1.108 134 L CA -0.130 54.830 54.840 0.201 0.000 0.875 134 L CB 0.342 42.626 42.059 0.375 0.000 1.246 134 L HN 0.896 nan 8.230 nan 0.000 0.439 135 E N 2.303 122.582 120.200 0.132 0.000 3.025 135 E HA -0.151 4.199 4.350 -0.001 0.000 0.248 135 E C 1.192 177.846 176.600 0.090 0.000 0.938 135 E CA 0.582 57.039 56.400 0.096 0.000 0.958 135 E CB 0.964 30.695 29.700 0.052 0.000 0.898 135 E HN 0.626 nan 8.360 nan 0.000 0.537 136 A N 5.030 127.910 122.820 0.099 0.000 2.076 136 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 136 A C 1.651 179.220 177.584 -0.025 0.000 1.160 136 A CA 1.205 53.281 52.037 0.065 0.000 0.653 136 A CB -0.226 18.843 19.000 0.115 0.000 0.801 136 A HN 0.711 nan 8.150 nan 0.000 0.455 137 L N 0.382 121.601 121.223 -0.007 0.000 2.611 137 L HA 0.078 4.417 4.340 -0.001 0.000 0.229 137 L C 1.144 178.006 176.870 -0.013 0.000 1.137 137 L CA 0.139 54.968 54.840 -0.019 0.000 0.901 137 L CB -0.123 41.932 42.059 -0.006 0.000 1.098 137 L HN 0.464 nan 8.230 nan 0.000 0.456 138 S N -0.674 115.024 115.700 -0.003 0.000 2.616 138 S HA 0.335 4.805 4.470 -0.001 0.000 0.277 138 S C -1.423 173.170 174.600 -0.013 0.000 1.234 138 S CA -1.301 56.922 58.200 0.039 0.000 1.028 138 S CB 1.262 64.528 63.200 0.110 0.000 0.988 138 S HN -0.095 nan 8.310 nan 0.000 0.522 139 P HA -0.086 nan 4.420 nan 0.000 0.221 139 P C 0.525 177.620 177.300 -0.341 0.000 1.145 139 P CA 1.129 64.121 63.100 -0.181 0.000 0.795 139 P CB -0.134 31.450 31.700 -0.193 0.000 0.775 140 W N 1.028 122.151 121.300 -0.295 0.000 2.388 140 W HA 0.069 4.729 4.660 -0.001 0.000 0.294 140 W C 2.850 178.960 176.519 -0.681 0.000 1.212 140 W CA 1.292 58.330 57.345 -0.512 0.000 1.271 140 W CB -1.386 27.873 29.460 -0.335 0.000 1.126 140 W HN -0.050 nan 8.180 nan 0.000 0.535 141 A N 0.494 123.168 122.820 -0.244 0.000 1.933 141 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 141 A C 2.110 179.353 177.584 -0.569 0.000 1.175 141 A CA 2.417 54.149 52.037 -0.507 0.000 0.628 141 A CB -1.274 17.472 19.000 -0.424 0.000 0.814 141 A HN 0.178 nan 8.150 nan 0.000 0.444 142 A N -0.310 122.272 122.820 -0.397 0.000 1.883 142 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 142 A C 2.158 179.521 177.584 -0.368 0.000 1.186 142 A CA 1.859 53.697 52.037 -0.332 0.000 0.624 142 A CB -0.685 18.161 19.000 -0.257 0.000 0.822 142 A HN 0.803 nan 8.150 nan 0.000 0.444 143 L N -1.490 119.440 121.223 -0.490 0.000 2.017 143 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 143 L C 2.309 178.908 176.870 -0.452 0.000 1.073 143 L CA 2.014 56.548 54.840 -0.511 0.000 0.745 143 L CB -0.922 40.703 42.059 -0.723 0.000 0.894 143 L HN 0.442 nan 8.230 nan 0.000 0.432 144 Y N 0.061 120.050 120.300 -0.517 0.000 2.242 144 Y HA -0.106 4.444 4.550 -0.001 0.000 0.291 144 Y C 2.809 178.533 175.900 -0.295 0.000 1.137 144 Y CA 1.100 58.789 58.100 -0.684 0.000 1.181 144 Y CB -0.775 37.055 38.460 -1.050 0.000 0.989 144 Y HN 0.179 nan 8.280 nan 0.000 0.527 145 R N -0.031 120.336 120.500 -0.221 0.000 2.081 145 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 145 R C 2.428 178.737 176.300 0.016 0.000 1.131 145 R CA 1.526 57.601 56.100 -0.043 0.000 0.960 145 R CB -0.333 29.857 30.300 -0.183 0.000 0.856 145 R HN 0.309 nan 8.270 nan 0.000 0.436 146 R N 0.962 121.422 120.500 -0.067 0.000 2.073 146 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 146 R C 2.355 178.666 176.300 0.019 0.000 1.134 146 R CA 1.229 57.308 56.100 -0.037 0.000 0.952 146 R CB -0.294 29.954 30.300 -0.087 0.000 0.850 146 R HN 0.158 nan 8.270 nan 0.000 0.433 147 L N -0.079 121.158 121.223 0.024 0.000 2.079 147 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 147 L C 2.549 179.537 176.870 0.198 0.000 1.081 147 L CA 1.431 56.335 54.840 0.107 0.000 0.752 147 L CB -0.777 41.364 42.059 0.137 0.000 0.896 147 L HN 0.487 nan 8.230 nan 0.000 0.433 148 G N 0.816 109.770 108.800 0.257 0.000 2.511 148 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.216 148 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.216 148 G C 1.325 176.331 174.900 0.176 0.000 1.218 148 G CA 0.926 46.204 45.100 0.298 0.000 0.788 148 G HN 0.628 nan 8.290 nan 0.000 0.560 149 E N 0.206 120.486 120.200 0.133 0.000 2.267 149 E HA -0.120 4.230 4.350 -0.001 0.000 0.197 149 E C 2.057 178.699 176.600 0.069 0.000 0.998 149 E CA 1.285 57.737 56.400 0.087 0.000 0.830 149 E CB -0.138 29.600 29.700 0.063 0.000 0.751 149 E HN 0.437 nan 8.360 nan 0.000 0.491 150 K N 0.216 120.660 120.400 0.074 0.000 2.525 150 K HA 0.060 4.379 4.320 -0.001 0.000 0.192 150 K C 0.953 177.592 176.600 0.065 0.000 1.029 150 K CA 0.741 57.062 56.287 0.058 0.000 1.029 150 K CB -0.112 32.419 32.500 0.052 0.000 0.814 150 K HN 0.348 nan 8.250 nan 0.000 0.503 151 G N -0.092 108.757 108.800 0.080 0.000 2.148 151 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.254 151 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.254 151 G C -0.097 174.848 174.900 0.075 0.000 0.981 151 G CA 0.264 45.405 45.100 0.069 0.000 0.670 151 G HN 0.155 nan 8.290 nan 0.000 0.528 152 V N 1.538 121.524 119.914 0.120 0.000 2.583 152 V HA 0.490 4.610 4.120 -0.001 0.000 0.287 152 V C 1.210 177.368 176.094 0.105 0.000 1.051 152 V CA -0.378 61.999 62.300 0.128 0.000 1.010 152 V CB 1.525 33.473 31.823 0.208 0.000 0.988 152 V HN 0.323 nan 8.190 nan 0.000 0.478 153 L N 7.183 128.390 121.223 -0.026 0.000 2.375 153 L HA 0.381 4.720 4.340 -0.001 0.000 0.271 153 L C -1.162 175.454 176.870 -0.424 0.000 1.107 153 L CA -1.318 53.402 54.840 -0.200 0.000 0.806 153 L CB 1.703 43.629 42.059 -0.222 0.000 1.146 153 L HN 0.504 nan 8.230 nan 0.000 0.447 154 P HA -0.011 nan 4.420 nan 0.000 0.261 154 P C 0.928 178.046 177.300 -0.304 0.000 1.268 154 P CA 0.214 62.864 63.100 -0.750 0.000 0.833 154 P CB 0.154 30.938 31.700 -1.527 0.000 1.231 155 W N 1.573 122.914 121.300 0.068 0.000 2.331 155 W HA -0.135 4.524 4.660 -0.001 0.000 0.291 155 W C 2.487 179.082 176.519 0.127 0.000 1.214 155 W CA 0.681 58.120 57.345 0.156 0.000 1.228 155 W CB -1.149 28.423 29.460 0.186 0.000 1.135 155 W HN -0.012 nan 8.180 nan 0.000 0.537 156 A N -0.016 122.957 122.820 0.256 0.000 2.024 156 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 156 A C 1.734 179.392 177.584 0.123 0.000 1.164 156 A CA 1.444 53.582 52.037 0.169 0.000 0.643 156 A CB -0.487 18.570 19.000 0.096 0.000 0.806 156 A HN 0.479 nan 8.150 nan 0.000 0.451 157 Q N -0.943 118.921 119.800 0.106 0.000 2.175 157 Q HA 0.478 4.817 4.340 -0.001 0.000 0.225 157 Q C 0.120 176.161 176.000 0.068 0.000 0.837 157 Q CA -0.080 55.774 55.803 0.085 0.000 1.032 157 Q CB 0.653 29.433 28.738 0.070 0.000 1.137 157 Q HN 0.592 nan 8.270 nan 0.000 0.483 158 A N 1.737 124.552 122.820 -0.008 0.000 2.264 158 A HA 0.679 4.998 4.320 -0.001 0.000 0.304 158 A C -0.202 177.100 177.584 -0.470 0.000 1.100 158 A CA -0.572 51.216 52.037 -0.415 0.000 0.839 158 A CB 0.613 19.321 19.000 -0.488 0.000 1.121 158 A HN 0.371 nan 8.150 nan 0.000 0.496 159 R N -0.074 120.033 120.500 -0.654 0.000 2.686 159 R HA 0.708 5.047 4.340 -0.001 0.000 0.286 159 R C -2.112 173.796 176.300 -0.654 0.000 0.969 159 R CA -0.474 55.367 56.100 -0.432 0.000 0.898 159 R CB 1.102 31.269 30.300 -0.222 0.000 1.183 159 R HN 0.375 nan 8.270 nan 0.000 0.456 160 F N 2.616 122.559 119.950 -0.011 0.000 2.458 160 F HA 0.498 5.024 4.527 -0.001 0.000 0.336 160 F C -0.179 175.620 175.800 -0.001 0.000 1.114 160 F CA -0.813 57.189 58.000 0.003 0.000 0.987 160 F CB 1.795 40.810 39.000 0.025 0.000 1.130 160 F HN 0.215 nan 8.300 nan 0.000 0.458 161 L N 2.786 124.106 121.223 0.161 0.000 2.342 161 L HA 0.884 5.224 4.340 -0.001 0.000 0.271 161 L C -0.260 176.664 176.870 0.089 0.000 1.008 161 L CA -1.065 53.829 54.840 0.090 0.000 0.818 161 L CB 1.872 43.957 42.059 0.044 0.000 1.296 161 L HN 0.711 nan 8.230 nan 0.000 0.427 162 A N 1.278 124.120 122.820 0.038 0.000 2.337 162 A HA 0.520 4.839 4.320 -0.001 0.000 0.331 162 A C 0.896 178.431 177.584 -0.082 0.000 1.137 162 A CA -0.731 51.297 52.037 -0.015 0.000 0.807 162 A CB 1.201 20.189 19.000 -0.020 0.000 1.250 162 A HN 0.925 nan 8.150 nan 0.000 0.468 163 R N 0.361 120.707 120.500 -0.256 0.000 2.170 163 R HA -0.212 4.128 4.340 -0.001 0.000 0.242 163 R C 0.606 176.789 176.300 -0.196 0.000 1.145 163 R CA 2.188 57.984 56.100 -0.507 0.000 0.984 163 R CB -0.364 29.197 30.300 -1.233 0.000 0.869 163 R HN 0.695 nan 8.270 nan 0.000 0.455 164 E N 1.267 121.392 120.200 -0.124 0.000 2.077 164 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 164 E C 1.618 178.212 176.600 -0.010 0.000 0.989 164 E CA 1.741 58.113 56.400 -0.047 0.000 0.800 164 E CB -0.170 29.509 29.700 -0.035 0.000 0.746 164 E HN 0.444 nan 8.360 nan 0.000 0.452 165 D N 0.044 120.437 120.400 -0.011 0.000 2.144 165 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 165 D C 2.051 178.351 176.300 0.000 0.000 0.984 165 D CA 0.753 54.752 54.000 -0.002 0.000 0.834 165 D CB -0.145 40.656 40.800 0.000 0.000 0.955 165 D HN 0.203 nan 8.370 nan 0.000 0.465 166 L N 0.764 122.004 121.223 0.028 0.000 2.005 166 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 166 L C 2.455 179.360 176.870 0.057 0.000 1.072 166 L CA 1.215 56.071 54.840 0.027 0.000 0.744 166 L CB -0.359 41.822 42.059 0.202 0.000 0.895 166 L HN -0.068 nan 8.230 nan 0.000 0.433 167 K N 0.161 120.674 120.400 0.189 0.000 2.152 167 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 167 K C 2.152 178.814 176.600 0.103 0.000 1.048 167 K CA 1.353 57.777 56.287 0.228 0.000 0.933 167 K CB -0.285 32.325 32.500 0.183 0.000 0.721 167 K HN 0.315 nan 8.250 nan 0.000 0.447 168 A N 1.053 123.900 122.820 0.045 0.000 1.930 168 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 168 A C 2.038 179.615 177.584 -0.011 0.000 1.175 168 A CA 1.178 53.225 52.037 0.017 0.000 0.627 168 A CB -0.327 18.676 19.000 0.005 0.000 0.815 168 A HN 0.154 nan 8.150 nan 0.000 0.443 169 L N -1.473 119.721 121.223 -0.049 0.000 2.168 169 L HA 0.097 4.437 4.340 -0.001 0.000 0.203 169 L C 1.887 178.664 176.870 -0.155 0.000 1.078 169 L CA 0.627 55.408 54.840 -0.098 0.000 0.780 169 L CB -0.126 41.855 42.059 -0.129 0.000 0.939 169 L HN 0.307 nan 8.230 nan 0.000 0.451 170 L N -1.132 119.941 121.223 -0.249 0.000 2.664 170 L HA 0.399 4.739 4.340 -0.001 0.000 0.233 170 L C 1.004 177.841 176.870 -0.055 0.000 1.113 170 L CA 0.155 54.761 54.840 -0.390 0.000 0.896 170 L CB -0.041 41.255 42.059 -1.271 0.000 1.163 170 L HN 0.309 nan 8.230 nan 0.000 0.497 171 G N 1.234 110.096 108.800 0.104 0.000 2.698 171 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.225 171 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.225 171 G C -2.748 172.399 174.900 0.412 0.000 1.345 171 G CA -0.725 44.500 45.100 0.208 0.000 0.871 171 G HN 0.015 nan 8.290 nan 0.000 0.540 172 P HA 0.263 nan 4.420 nan 0.000 0.270 172 P C -2.220 175.124 177.300 0.073 0.000 1.242 172 P CA -0.660 62.552 63.100 0.187 0.000 0.768 172 P CB 0.615 32.372 31.700 0.095 0.000 0.820 173 P HA 0.033 nan 4.420 nan 0.000 0.269 173 P C 0.866 177.909 177.300 -0.428 0.000 1.209 173 P CA 0.040 62.608 63.100 -0.887 0.000 0.776 173 P CB 1.212 32.211 31.700 -1.169 0.000 0.876 174 E N 1.937 121.900 120.200 -0.395 0.000 2.274 174 E HA 0.028 4.377 4.350 -0.001 0.000 0.194 174 E C 0.043 176.529 176.600 -0.191 0.000 0.996 174 E CA 0.366 56.646 56.400 -0.199 0.000 0.840 174 E CB 0.134 29.755 29.700 -0.132 0.000 0.772 174 E HN 0.572 nan 8.360 nan 0.000 0.491 175 A N 0.086 122.741 122.820 -0.276 0.000 2.612 175 A HA 0.565 4.885 4.320 -0.001 0.000 0.293 175 A C -1.410 176.006 177.584 -0.280 0.000 1.075 175 A CA -0.810 51.100 52.037 -0.211 0.000 0.680 175 A CB 1.533 20.438 19.000 -0.158 0.000 1.279 175 A HN 0.178 nan 8.150 nan 0.000 0.411 176 E N -0.753 119.330 120.200 -0.196 0.000 2.416 176 E HA 0.698 5.047 4.350 -0.001 0.000 0.273 176 E C -0.323 176.171 176.600 -0.176 0.000 0.935 176 E CA -0.856 55.408 56.400 -0.227 0.000 0.784 176 E CB 2.693 32.357 29.700 -0.059 0.000 1.301 176 E HN 1.133 nan 8.360 nan 0.000 0.454 177 G N 0.628 109.281 108.800 -0.245 0.000 2.704 177 G HA2 0.599 4.559 3.960 -0.001 0.000 0.293 177 G HA3 0.599 4.559 3.960 -0.001 0.000 0.293 177 G C -1.696 173.129 174.900 -0.124 0.000 1.421 177 G CA -0.697 44.321 45.100 -0.137 0.000 0.870 177 G HN 0.519 nan 8.290 nan 0.000 0.492 178 E N -0.970 119.227 120.200 -0.005 0.000 2.375 178 E HA 0.706 5.056 4.350 -0.001 0.000 0.280 178 E C -0.976 175.625 176.600 0.002 0.000 0.972 178 E CA -1.231 55.173 56.400 0.007 0.000 0.782 178 E CB 2.127 31.899 29.700 0.120 0.000 1.229 178 E HN 1.267 nan 8.360 nan 0.000 0.439 179 A N 1.038 123.775 122.820 -0.138 0.000 2.594 179 A HA 0.667 4.987 4.320 -0.001 0.000 0.295 179 A C -0.577 176.848 177.584 -0.266 0.000 1.071 179 A CA -0.565 51.405 52.037 -0.113 0.000 0.685 179 A CB 1.681 20.658 19.000 -0.039 0.000 1.285 179 A HN 1.173 nan 8.150 nan 0.000 0.405 180 V N 0.802 120.653 119.914 -0.105 0.000 4.139 180 V HA -0.197 3.922 4.120 -0.001 0.000 0.423 180 V C 0.113 176.139 176.094 -0.115 0.000 0.673 180 V CA 1.235 63.521 62.300 -0.023 0.000 1.778 180 V CB -2.366 29.353 31.823 -0.174 0.000 2.178 180 V HN 1.051 nan 8.190 nan 0.000 0.486 181 F N 2.039 122.107 119.950 0.196 0.000 2.746 181 F HA 0.362 4.889 4.527 -0.001 0.000 0.297 181 F C 1.247 177.181 175.800 0.224 0.000 1.113 181 F CA 0.112 58.223 58.000 0.185 0.000 1.367 181 F CB 0.270 39.353 39.000 0.138 0.000 1.111 181 F HN 0.551 nan 8.300 nan 0.000 0.590 182 L N -0.414 121.062 121.223 0.421 0.000 2.476 182 L HA 0.654 4.994 4.340 -0.001 0.000 0.255 182 L C 0.210 177.324 176.870 0.407 0.000 1.218 182 L CA -1.483 53.561 54.840 0.340 0.000 0.819 182 L CB -0.647 41.585 42.059 0.289 0.000 1.119 182 L HN -0.077 nan 8.230 nan 0.000 0.485 183 A N 0.249 123.191 122.820 0.204 0.000 2.281 183 A HA 0.757 5.076 4.320 -0.001 0.000 0.329 183 A C -1.647 175.794 177.584 -0.239 0.000 1.122 183 A CA -1.495 50.519 52.037 -0.039 0.000 0.850 183 A CB 0.282 19.198 19.000 -0.141 0.000 1.207 183 A HN 0.732 nan 8.150 nan 0.000 0.495 184 P HA -0.162 nan 4.420 nan 0.000 0.217 184 P C 0.393 177.498 177.300 -0.326 0.000 1.148 184 P CA 1.529 64.009 63.100 -1.034 0.000 0.834 184 P CB 0.195 31.146 31.700 -1.249 0.000 0.783 185 E N -1.085 118.976 120.200 -0.232 0.000 2.437 185 E HA 0.312 4.662 4.350 -0.001 0.000 0.195 185 E C 0.312 176.900 176.600 -0.021 0.000 1.029 185 E CA -0.547 55.807 56.400 -0.077 0.000 0.948 185 E CB 0.065 29.696 29.700 -0.115 0.000 1.082 185 E HN 0.155 nan 8.360 nan 0.000 0.456 186 A N 1.213 124.067 122.820 0.057 0.000 2.466 186 A HA 0.111 4.431 4.320 -0.001 0.000 0.238 186 A C -0.417 177.385 177.584 0.363 0.000 1.074 186 A CA 0.214 52.326 52.037 0.125 0.000 0.774 186 A CB 0.100 19.229 19.000 0.214 0.000 1.015 186 A HN 0.340 nan 8.150 nan 0.000 0.498 187 H N 1.655 120.801 119.070 0.127 0.000 2.492 187 H HA 0.431 4.987 4.556 -0.001 0.000 0.345 187 H C -2.202 173.015 175.328 -0.186 0.000 1.136 187 H CA -2.045 54.018 56.048 0.026 0.000 1.202 187 H CB 1.715 31.468 29.762 -0.015 0.000 1.524 187 H HN 0.591 nan 8.280 nan 0.000 0.506 188 P HA 0.060 nan 4.420 nan 0.000 0.274 188 P C -2.463 174.643 177.300 -0.325 0.000 1.246 188 P CA -1.412 61.198 63.100 -0.817 0.000 0.795 188 P CB 0.166 31.215 31.700 -1.085 0.000 1.006 189 P HA 0.030 nan 4.420 nan 0.000 0.265 189 P C 0.398 177.549 177.300 -0.248 0.000 1.222 189 P CA 0.132 63.073 63.100 -0.265 0.000 0.767 189 P CB 0.094 31.730 31.700 -0.107 0.000 0.801 190 Y N 1.643 121.850 120.300 -0.155 0.000 2.298 190 Y HA -0.202 4.348 4.550 -0.001 0.000 0.287 190 Y C 2.268 177.965 175.900 -0.337 0.000 1.164 190 Y CA 1.324 59.196 58.100 -0.380 0.000 1.229 190 Y CB -0.786 37.169 38.460 -0.841 0.000 0.977 190 Y HN 0.465 nan 8.280 nan 0.000 0.538 191 E N 0.011 120.220 120.200 0.014 0.000 2.106 191 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 191 E C 1.905 178.558 176.600 0.089 0.000 0.984 191 E CA 1.200 57.679 56.400 0.131 0.000 0.806 191 E CB -0.129 29.669 29.700 0.163 0.000 0.750 191 E HN 0.647 nan 8.360 nan 0.000 0.458 192 E N 0.990 121.215 120.200 0.041 0.000 2.031 192 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 192 E C 2.234 178.864 176.600 0.050 0.000 0.994 192 E CA 0.910 57.331 56.400 0.034 0.000 0.800 192 E CB -0.200 29.505 29.700 0.008 0.000 0.752 192 E HN 0.196 nan 8.360 nan 0.000 0.447 193 A N 1.745 124.594 122.820 0.049 0.000 1.917 193 A HA -0.302 4.018 4.320 -0.001 0.000 0.219 193 A C 1.917 179.575 177.584 0.123 0.000 1.182 193 A CA 2.204 54.288 52.037 0.079 0.000 0.633 193 A CB -0.659 18.408 19.000 0.111 0.000 0.819 193 A HN 0.212 nan 8.150 nan 0.000 0.448 194 D N -0.407 120.082 120.400 0.147 0.000 2.097 194 D HA -0.092 4.547 4.640 -0.001 0.000 0.195 194 D C 1.876 178.292 176.300 0.193 0.000 0.989 194 D CA 1.253 55.404 54.000 0.251 0.000 0.827 194 D CB -0.221 40.800 40.800 0.368 0.000 0.966 194 D HN 0.412 nan 8.370 nan 0.000 0.456 195 L N 0.048 121.342 121.223 0.117 0.000 2.083 195 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 195 L C 2.559 179.443 176.870 0.023 0.000 1.083 195 L CA 1.133 55.997 54.840 0.040 0.000 0.752 195 L CB -0.484 41.593 42.059 0.031 0.000 0.899 195 L HN 0.050 nan 8.230 nan 0.000 0.433 196 A N 0.363 123.213 122.820 0.050 0.000 1.883 196 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 196 A C 2.418 180.038 177.584 0.060 0.000 1.186 196 A CA 1.810 53.872 52.037 0.041 0.000 0.624 196 A CB -1.353 17.671 19.000 0.040 0.000 0.822 196 A HN 0.441 nan 8.150 nan 0.000 0.444 197 G N -1.003 107.867 108.800 0.116 0.000 2.450 197 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 197 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 197 G C 1.745 176.747 174.900 0.171 0.000 1.130 197 G CA 0.982 46.185 45.100 0.173 0.000 0.760 197 G HN 0.517 nan 8.290 nan 0.000 0.557 198 R N 0.068 120.600 120.500 0.055 0.000 2.062 198 R HA -0.055 4.285 4.340 -0.001 0.000 0.231 198 R C 2.646 178.902 176.300 -0.073 0.000 1.136 198 R CA 1.454 57.447 56.100 -0.178 0.000 0.948 198 R CB -0.213 29.791 30.300 -0.493 0.000 0.845 198 R HN 0.254 nan 8.270 nan 0.000 0.430 199 R N 0.628 121.098 120.500 -0.049 0.000 2.127 199 R HA -0.055 4.284 4.340 -0.001 0.000 0.238 199 R C 1.688 177.990 176.300 0.003 0.000 1.134 199 R CA 1.767 57.851 56.100 -0.025 0.000 0.975 199 R CB -0.514 29.775 30.300 -0.018 0.000 0.865 199 R HN 0.299 nan 8.270 nan 0.000 0.447 200 A N -1.095 121.740 122.820 0.025 0.000 2.168 200 A HA 0.240 4.560 4.320 -0.001 0.000 0.215 200 A C 1.570 179.180 177.584 0.042 0.000 1.152 200 A CA 0.908 52.964 52.037 0.032 0.000 0.716 200 A CB -0.498 18.526 19.000 0.040 0.000 0.794 200 A HN 0.598 nan 8.150 nan 0.000 0.465 201 G N -0.984 107.850 108.800 0.058 0.000 2.157 201 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.239 201 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.239 201 G C -0.154 174.817 174.900 0.119 0.000 0.982 201 G CA 0.010 45.153 45.100 0.072 0.000 0.650 201 G HN 0.471 nan 8.290 nan 0.000 0.527 202 N N 1.057 119.856 118.700 0.165 0.000 2.407 202 N HA 0.248 4.988 4.740 -0.001 0.000 0.250 202 N C 0.860 176.522 175.510 0.254 0.000 1.236 202 N CA 0.193 53.359 53.050 0.194 0.000 0.879 202 N CB 0.383 39.012 38.487 0.236 0.000 1.088 202 N HN 0.263 nan 8.380 nan 0.000 0.450 203 R N 2.351 122.938 120.500 0.145 0.000 2.539 203 R HA 0.299 4.638 4.340 -0.001 0.000 0.275 203 R C -1.961 174.336 176.300 -0.005 0.000 1.077 203 R CA -1.314 54.849 56.100 0.104 0.000 1.097 203 R CB -0.026 30.303 30.300 0.048 0.000 1.018 203 R HN 0.480 nan 8.270 nan 0.000 0.483 204 P HA 0.054 nan 4.420 nan 0.000 0.274 204 P C -0.190 176.972 177.300 -0.230 0.000 1.246 204 P CA -0.034 62.717 63.100 -0.581 0.000 0.795 204 P CB 0.625 31.827 31.700 -0.829 0.000 1.006 205 A N 1.480 124.145 122.820 -0.257 0.000 1.968 205 A HA 0.014 4.334 4.320 -0.001 0.000 0.217 205 A C 1.007 178.520 177.584 -0.118 0.000 1.169 205 A CA 1.134 53.052 52.037 -0.198 0.000 0.638 205 A CB -0.644 17.985 19.000 -0.618 0.000 0.812 205 A HN 0.525 nan 8.150 nan 0.000 0.446 206 L N -1.365 119.772 121.223 -0.144 0.000 2.376 206 L HA 0.627 4.967 4.340 -0.001 0.000 0.275 206 L C -1.224 175.625 176.870 -0.035 0.000 0.987 206 L CA -0.959 53.833 54.840 -0.080 0.000 0.828 206 L CB 1.624 43.635 42.059 -0.081 0.000 1.249 206 L HN 0.264 nan 8.230 nan 0.000 0.409 207 Y N 5.393 125.633 120.300 -0.100 0.000 2.360 207 Y HA 0.771 5.320 4.550 -0.001 0.000 0.337 207 Y C -1.614 174.250 175.900 -0.061 0.000 1.039 207 Y CA -0.891 57.173 58.100 -0.060 0.000 1.109 207 Y CB 1.396 39.847 38.460 -0.014 0.000 1.201 207 Y HN 0.633 nan 8.280 nan 0.000 0.458 208 L N 5.741 126.402 121.223 -0.936 0.000 2.386 208 L HA 0.805 5.144 4.340 -0.001 0.000 0.271 208 L C -0.133 176.194 176.870 -0.904 0.000 0.993 208 L CA -0.910 53.522 54.840 -0.680 0.000 0.819 208 L CB 2.305 44.158 42.059 -0.344 0.000 1.294 208 L HN 0.892 nan 8.230 nan 0.000 0.414 209 G N 1.655 110.150 108.800 -0.509 0.000 2.571 209 G HA2 0.659 4.619 3.960 -0.001 0.000 0.304 209 G HA3 0.659 4.619 3.960 -0.001 0.000 0.304 209 G C -1.784 172.795 174.900 -0.534 0.000 1.314 209 G CA -0.586 44.111 45.100 -0.671 0.000 0.975 209 G HN 0.502 nan 8.290 nan 0.000 0.485 210 R N 1.165 121.243 120.500 -0.704 0.000 2.439 210 R HA 0.446 4.786 4.340 -0.001 0.000 0.310 210 R C -1.303 174.782 176.300 -0.357 0.000 0.955 210 R CA -0.818 55.111 56.100 -0.285 0.000 0.853 210 R CB 1.195 31.387 30.300 -0.180 0.000 1.171 210 R HN 0.560 nan 8.270 nan 0.000 0.449 211 W N 4.684 125.977 121.300 -0.012 0.000 2.702 211 W HA 0.489 5.149 4.660 -0.000 0.000 0.331 211 W C 0.081 176.598 176.519 -0.003 0.000 1.049 211 W CA -0.848 56.497 57.345 -0.000 0.000 1.230 211 W CB 2.004 31.468 29.460 0.007 0.000 1.408 211 W HN 0.447 nan 8.180 nan 0.000 0.492 212 R N 0.000 120.623 120.500 0.204 0.000 2.786 212 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 212 R CA 0.000 56.173 56.100 0.122 0.000 0.921 212 R CB 0.000 30.340 30.300 0.067 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535