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 1l9j_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.522 177.584 -0.104 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 L N -0.044 121.100 121.223 -0.132 0.000 2.323 2 L HA 0.646 4.986 4.340 -0.000 0.000 0.265 2 L C -0.141 176.592 176.870 -0.228 0.000 1.012 2 L CA -1.122 53.599 54.840 -0.199 0.000 0.820 2 L CB 1.836 43.770 42.059 -0.208 0.000 1.334 2 L HN 0.213 nan 8.230 nan 0.000 0.427 3 L N 0.421 121.431 121.223 -0.354 0.000 2.436 3 L HA 0.137 4.477 4.340 -0.000 0.000 0.265 3 L C 1.150 177.754 176.870 -0.442 0.000 1.168 3 L CA -0.255 54.287 54.840 -0.497 0.000 0.815 3 L CB 1.335 42.822 42.059 -0.954 0.000 1.109 3 L HN 0.771 nan 8.230 nan 0.000 0.462 4 S N 0.913 116.451 115.700 -0.271 0.000 3.054 4 S HA -0.014 4.456 4.470 -0.000 0.000 0.243 4 S C 0.252 174.926 174.600 0.123 0.000 1.013 4 S CA -0.053 58.123 58.200 -0.040 0.000 1.119 4 S CB -0.895 62.347 63.200 0.071 0.000 0.838 4 S HN 0.679 nan 8.310 nan 0.000 0.505 5 F N -2.993 116.967 119.950 0.016 0.000 3.281 5 F HA 0.449 4.976 4.527 -0.000 0.000 0.339 5 F C 0.669 176.542 175.800 0.123 0.000 1.275 5 F CA -0.742 57.294 58.000 0.061 0.000 0.843 5 F CB -0.421 38.620 39.000 0.068 0.000 1.717 5 F HN 0.208 nan 8.300 nan 0.000 0.480 6 E N 1.308 121.364 120.200 -0.239 0.000 2.046 6 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 6 E C 1.901 178.526 176.600 0.041 0.000 0.982 6 E CA 0.943 57.256 56.400 -0.145 0.000 0.800 6 E CB 0.094 29.601 29.700 -0.322 0.000 0.756 6 E HN 0.189 nan 8.360 nan 0.000 0.449 7 R N 1.129 121.608 120.500 -0.035 0.000 2.293 7 R HA -0.276 4.064 4.340 -0.000 0.000 0.228 7 R C 2.252 178.547 176.300 -0.008 0.000 1.105 7 R CA 2.441 58.519 56.100 -0.037 0.000 0.860 7 R CB -1.331 28.952 30.300 -0.028 0.000 0.923 7 R HN 0.384 nan 8.270 nan 0.000 0.414 8 K N -0.524 119.864 120.400 -0.021 0.000 2.520 8 K HA -0.198 4.122 4.320 -0.000 0.000 0.198 8 K C 1.651 178.111 176.600 -0.234 0.000 1.045 8 K CA 1.996 58.201 56.287 -0.138 0.000 0.934 8 K CB -0.306 32.062 32.500 -0.220 0.000 0.766 8 K HN 0.349 nan 8.250 nan 0.000 0.483 9 Y N 0.861 121.164 120.300 0.004 0.000 2.522 9 Y HA 0.197 4.747 4.550 -0.000 0.000 0.277 9 Y C 0.960 176.883 175.900 0.039 0.000 1.104 9 Y CA -0.229 57.886 58.100 0.025 0.000 1.260 9 Y CB 0.393 38.872 38.460 0.032 0.000 1.151 9 Y HN -0.136 nan 8.280 nan 0.000 0.539 10 R N 1.895 122.457 120.500 0.103 0.000 5.015 10 R HA 0.076 4.416 4.340 -0.000 0.000 0.181 10 R C -0.146 176.280 176.300 0.210 0.000 2.160 10 R CA -0.112 56.019 56.100 0.051 0.000 1.752 10 R CB -0.988 29.038 30.300 -0.457 0.000 1.324 10 R HN 0.086 nan 8.270 nan 0.000 0.820 11 V N -1.740 118.302 119.914 0.213 0.000 3.170 11 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 11 V C -1.786 174.435 176.094 0.211 0.000 1.071 11 V CA -2.130 60.269 62.300 0.165 0.000 1.063 11 V CB 0.868 32.747 31.823 0.094 0.000 1.123 11 V HN 0.153 nan 8.190 nan 0.000 0.464 12 P HA 0.642 nan 4.420 nan 0.000 0.279 12 P C 0.104 177.463 177.300 0.099 0.000 1.252 12 P CA 0.796 63.981 63.100 0.141 0.000 0.811 12 P CB 1.339 33.111 31.700 0.121 0.000 1.035 13 G N -0.414 108.439 108.800 0.088 0.000 2.592 13 G HA2 0.322 4.282 3.960 -0.000 0.000 0.684 13 G HA3 0.322 4.282 3.960 -0.000 0.000 0.684 13 G C 0.245 175.183 174.900 0.063 0.000 1.291 13 G CA 0.203 45.347 45.100 0.074 0.000 0.891 13 G HN 1.088 nan 8.290 nan 0.000 0.544 14 G N -2.338 106.507 108.800 0.075 0.000 2.232 14 G HA2 0.171 4.131 3.960 -0.000 0.000 0.226 14 G HA3 0.171 4.131 3.960 -0.000 0.000 0.226 14 G C 1.443 176.414 174.900 0.118 0.000 0.996 14 G CA 1.378 46.529 45.100 0.084 0.000 0.626 14 G HN 2.842 nan 8.290 nan 0.000 0.509 15 T N -0.823 113.808 114.554 0.128 0.000 2.663 15 T HA 0.561 4.911 4.350 -0.000 0.000 0.325 15 T C 1.481 176.273 174.700 0.153 0.000 1.059 15 T CA 0.658 62.856 62.100 0.165 0.000 1.039 15 T CB 1.092 70.049 68.868 0.148 0.000 0.996 15 T HN 0.466 nan 8.240 nan 0.000 0.539 16 L N -0.455 120.878 121.223 0.184 0.000 2.803 16 L HA 0.401 4.741 4.340 -0.000 0.000 0.246 16 L C -0.367 176.559 176.870 0.092 0.000 1.100 16 L CA -0.179 54.767 54.840 0.176 0.000 0.919 16 L CB 0.911 43.151 42.059 0.303 0.000 1.285 16 L HN 0.437 nan 8.230 nan 0.000 0.522 17 V N -0.994 118.931 119.914 0.018 0.000 3.012 17 V HA 0.589 4.709 4.120 -0.000 0.000 0.307 17 V C 0.701 176.685 176.094 -0.183 0.000 1.166 17 V CA -0.085 62.096 62.300 -0.198 0.000 0.974 17 V CB 1.569 33.053 31.823 -0.566 0.000 1.040 17 V HN 0.260 nan 8.190 nan 0.000 0.428 18 G N 2.282 110.962 108.800 -0.200 0.000 2.245 18 G HA2 0.005 3.965 3.960 -0.000 0.000 0.264 18 G HA3 0.005 3.965 3.960 -0.000 0.000 0.264 18 G C 1.307 176.178 174.900 -0.048 0.000 0.985 18 G CA 0.875 45.911 45.100 -0.106 0.000 0.625 18 G HN 2.542 nan 8.290 nan 0.000 0.536 19 G N 1.159 109.953 108.800 -0.010 0.000 2.578 19 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.275 19 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.275 19 G C 0.888 175.811 174.900 0.038 0.000 1.271 19 G CA 1.217 46.326 45.100 0.014 0.000 0.941 19 G HN 1.964 nan 8.290 nan 0.000 0.564 20 N N 0.920 119.639 118.700 0.032 0.000 2.696 20 N HA -0.045 4.695 4.740 -0.000 0.000 0.196 20 N C 2.120 177.652 175.510 0.037 0.000 1.220 20 N CA 1.506 54.589 53.050 0.056 0.000 0.940 20 N CB -0.050 38.462 38.487 0.042 0.000 0.999 20 N HN 0.678 nan 8.380 nan 0.000 0.447 21 L N -0.940 120.257 121.223 -0.043 0.000 2.027 21 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 21 L C 0.920 177.703 176.870 -0.145 0.000 1.074 21 L CA 1.311 56.028 54.840 -0.205 0.000 0.745 21 L CB -0.109 41.702 42.059 -0.414 0.000 0.898 21 L HN -0.005 nan 8.230 nan 0.000 0.433 22 F N -1.290 118.758 119.950 0.162 0.000 2.653 22 F HA 0.139 4.666 4.527 -0.000 0.000 0.304 22 F C 0.489 176.179 175.800 -0.182 0.000 1.092 22 F CA -0.840 57.224 58.000 0.105 0.000 1.279 22 F CB -0.148 38.786 39.000 -0.111 0.000 1.044 22 F HN -0.015 nan 8.300 nan 0.000 0.564 23 D N 1.996 122.542 120.400 0.243 0.000 2.541 23 D HA 0.183 4.823 4.640 -0.000 0.000 0.231 23 D C -0.370 176.104 176.300 0.290 0.000 1.163 23 D CA 0.407 54.517 54.000 0.183 0.000 1.077 23 D CB -0.676 40.239 40.800 0.191 0.000 1.110 23 D HN 0.194 nan 8.370 nan 0.000 0.499 24 F N -0.702 119.220 119.950 -0.046 0.000 2.985 24 F HA 0.651 5.178 4.527 -0.000 0.000 0.322 24 F C -1.182 174.580 175.800 -0.064 0.000 1.187 24 F CA -1.485 56.542 58.000 0.045 0.000 0.910 24 F CB 0.973 40.059 39.000 0.145 0.000 1.411 24 F HN -0.123 nan 8.300 nan 0.000 0.492 25 W N 0.269 121.801 121.300 0.386 0.000 2.820 25 W HA 0.699 5.359 4.660 -0.000 0.000 0.350 25 W C -1.385 175.294 176.519 0.266 0.000 1.116 25 W CA -1.167 56.327 57.345 0.249 0.000 1.146 25 W CB 2.160 31.770 29.460 0.250 0.000 1.433 25 W HN 0.287 nan 8.180 nan 0.000 0.561 26 V N 2.502 122.678 119.914 0.437 0.000 2.315 26 V HA 0.431 4.551 4.120 -0.000 0.000 0.265 26 V C 0.658 176.960 176.094 0.347 0.000 1.019 26 V CA 0.448 62.935 62.300 0.312 0.000 0.824 26 V CB 0.325 32.245 31.823 0.163 0.000 1.072 26 V HN 0.989 nan 8.190 nan 0.000 0.448 27 G N 6.588 115.568 108.800 0.301 0.000 2.536 27 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.277 27 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.277 27 G C -1.461 173.578 174.900 0.232 0.000 1.155 27 G CA 0.426 45.670 45.100 0.240 0.000 0.960 27 G HN 0.509 nan 8.290 nan 0.000 0.544 28 P HA 0.266 nan 4.420 nan 0.000 0.219 28 P C 0.722 178.106 177.300 0.141 0.000 1.154 28 P CA 0.639 63.760 63.100 0.035 0.000 0.826 28 P CB -0.001 31.599 31.700 -0.167 0.000 0.795 29 F N -1.000 119.091 119.950 0.235 0.000 2.459 29 F HA 0.217 4.744 4.527 -0.000 0.000 0.346 29 F C 0.871 176.886 175.800 0.359 0.000 1.128 29 F CA -0.455 57.689 58.000 0.241 0.000 1.268 29 F CB -0.367 38.707 39.000 0.123 0.000 1.161 29 F HN -0.084 nan 8.300 nan 0.000 0.583 30 Y N 1.604 122.038 120.300 0.223 0.000 2.361 30 Y HA 0.486 5.036 4.550 -0.000 0.000 0.332 30 Y C 0.151 175.884 175.900 -0.278 0.000 1.101 30 Y CA -1.011 56.917 58.100 -0.287 0.000 1.137 30 Y CB 1.160 39.374 38.460 -0.409 0.000 1.207 30 Y HN 0.404 nan 8.280 nan 0.000 0.463 31 V N 4.047 123.234 119.914 -1.212 0.000 2.398 31 V HA 0.286 4.406 4.120 -0.000 0.000 0.236 31 V C 1.115 176.520 176.094 -1.148 0.000 1.054 31 V CA 0.942 62.623 62.300 -1.031 0.000 1.060 31 V CB -1.236 29.967 31.823 -1.035 0.000 0.707 31 V HN 1.236 nan 8.190 nan 0.000 0.480 32 G N -0.243 107.729 108.800 -1.380 0.000 2.916 32 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.533 32 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.533 32 G C 0.146 174.762 174.900 -0.473 0.000 1.516 32 G CA 0.346 45.023 45.100 -0.705 0.000 0.944 32 G HN 0.481 nan 8.290 nan 0.000 0.555 33 F N 0.192 119.911 119.950 -0.385 0.000 2.202 33 F HA 0.131 4.658 4.527 -0.000 0.000 0.301 33 F C 2.122 177.500 175.800 -0.703 0.000 1.082 33 F CA 2.157 59.788 58.000 -0.616 0.000 1.313 33 F CB -0.182 38.500 39.000 -0.529 0.000 1.024 33 F HN 0.287 nan 8.300 nan 0.000 0.495 34 F N 0.200 119.853 119.950 -0.494 0.000 2.797 34 F HA 0.254 4.781 4.527 -0.000 0.000 0.302 34 F C 2.402 177.959 175.800 -0.404 0.000 1.130 34 F CA 0.557 58.265 58.000 -0.488 0.000 1.387 34 F CB -0.981 37.917 39.000 -0.171 0.000 1.107 34 F HN 0.035 nan 8.300 nan 0.000 0.577 35 G N 0.303 108.888 108.800 -0.358 0.000 2.396 35 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 35 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 35 G C 1.774 176.493 174.900 -0.302 0.000 1.166 35 G CA 1.077 45.983 45.100 -0.324 0.000 0.793 35 G HN 0.286 nan 8.290 nan 0.000 0.533 36 V N -0.673 118.928 119.914 -0.523 0.000 2.515 36 V HA 0.123 4.243 4.120 -0.000 0.000 0.250 36 V C 2.918 178.827 176.094 -0.308 0.000 1.058 36 V CA 1.717 63.734 62.300 -0.471 0.000 1.064 36 V CB -0.996 30.378 31.823 -0.747 0.000 0.675 36 V HN 0.369 nan 8.190 nan 0.000 0.461 37 A N 1.059 123.611 122.820 -0.446 0.000 1.855 37 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 37 A C 2.382 179.949 177.584 -0.029 0.000 1.191 37 A CA 2.598 54.435 52.037 -0.332 0.000 0.613 37 A CB -1.432 17.349 19.000 -0.365 0.000 0.829 37 A HN 0.512 nan 8.150 nan 0.000 0.442 38 T N -0.669 113.948 114.554 0.104 0.000 2.699 38 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 38 T C 1.596 176.417 174.700 0.201 0.000 1.036 38 T CA 1.760 64.014 62.100 0.256 0.000 1.147 38 T CB -0.421 68.633 68.868 0.309 0.000 0.862 38 T HN 0.462 nan 8.240 nan 0.000 0.446 39 F N 1.037 120.984 119.950 -0.004 0.000 2.146 39 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 39 F C 1.811 177.591 175.800 -0.033 0.000 1.096 39 F CA 0.669 58.651 58.000 -0.030 0.000 1.275 39 F CB -0.452 38.499 39.000 -0.081 0.000 1.008 39 F HN 0.141 nan 8.300 nan 0.000 0.480 40 F N 0.435 120.399 119.950 0.022 0.000 2.010 40 F HA -0.229 4.298 4.527 -0.000 0.000 0.296 40 F C 2.015 177.704 175.800 -0.184 0.000 1.146 40 F CA 1.842 59.754 58.000 -0.145 0.000 1.181 40 F CB -1.271 37.493 39.000 -0.393 0.000 0.965 40 F HN -0.039 nan 8.300 nan 0.000 0.480 41 F N 1.001 120.805 119.950 -0.244 0.000 2.065 41 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 41 F C 2.697 178.256 175.800 -0.401 0.000 1.112 41 F CA 1.332 59.092 58.000 -0.400 0.000 1.212 41 F CB -1.828 37.057 39.000 -0.192 0.000 0.975 41 F HN 0.158 nan 8.300 nan 0.000 0.476 42 A N 0.432 123.191 122.820 -0.102 0.000 1.859 42 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 42 A C 2.496 179.891 177.584 -0.315 0.000 1.242 42 A CA 3.057 54.962 52.037 -0.221 0.000 0.661 42 A CB -1.603 17.266 19.000 -0.217 0.000 0.842 42 A HN 0.388 nan 8.150 nan 0.000 0.455 43 A N -1.118 121.443 122.820 -0.431 0.000 1.917 43 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 43 A C 2.198 179.598 177.584 -0.307 0.000 1.182 43 A CA 2.141 53.932 52.037 -0.410 0.000 0.633 43 A CB -0.753 17.948 19.000 -0.499 0.000 0.819 43 A HN 0.924 nan 8.150 nan 0.000 0.448 44 L N 0.004 121.001 121.223 -0.377 0.000 1.989 44 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 44 L C 2.462 179.193 176.870 -0.233 0.000 1.071 44 L CA 2.557 57.195 54.840 -0.336 0.000 0.749 44 L CB -1.203 40.547 42.059 -0.514 0.000 0.890 44 L HN 0.311 nan 8.230 nan 0.000 0.431 45 G N -0.032 108.613 108.800 -0.259 0.000 2.418 45 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 45 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 45 G C 1.527 176.306 174.900 -0.201 0.000 1.158 45 G CA 0.987 45.936 45.100 -0.251 0.000 0.771 45 G HN 0.392 nan 8.290 nan 0.000 0.545 46 I N 1.214 121.664 120.570 -0.199 0.000 2.151 46 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 46 I C 2.809 178.881 176.117 -0.075 0.000 1.080 46 I CA 0.974 62.188 61.300 -0.144 0.000 1.339 46 I CB -1.211 36.695 38.000 -0.157 0.000 1.039 46 I HN 0.203 nan 8.210 nan 0.000 0.409 47 I N 0.536 121.061 120.570 -0.075 0.000 2.090 47 I HA -0.316 3.853 4.170 -0.000 0.000 0.236 47 I C 2.678 178.832 176.117 0.062 0.000 1.064 47 I CA 1.378 62.672 61.300 -0.009 0.000 1.324 47 I CB -0.456 37.520 38.000 -0.040 0.000 1.044 47 I HN 0.149 nan 8.210 nan 0.000 0.399 48 L N 0.473 121.725 121.223 0.049 0.000 2.089 48 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 48 L C 2.544 179.455 176.870 0.067 0.000 1.079 48 L CA 1.629 56.541 54.840 0.119 0.000 0.758 48 L CB -0.646 41.420 42.059 0.012 0.000 0.891 48 L HN 0.317 nan 8.230 nan 0.000 0.433 49 I N -0.234 120.327 120.570 -0.015 0.000 2.252 49 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 49 I C 2.802 178.913 176.117 -0.010 0.000 1.102 49 I CA 1.129 62.406 61.300 -0.038 0.000 1.385 49 I CB -0.415 37.534 38.000 -0.084 0.000 1.064 49 I HN 0.197 nan 8.210 nan 0.000 0.414 50 A N 0.277 123.123 122.820 0.043 0.000 1.933 50 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 50 A C 2.134 179.760 177.584 0.068 0.000 1.175 50 A CA 1.176 53.248 52.037 0.059 0.000 0.628 50 A CB -0.972 18.178 19.000 0.250 0.000 0.814 50 A HN 0.664 nan 8.150 nan 0.000 0.444 51 W N 1.032 122.298 121.300 -0.057 0.000 2.355 51 W HA -0.149 4.511 4.660 -0.000 0.000 0.309 51 W C 2.550 179.009 176.519 -0.100 0.000 1.206 51 W CA 1.451 58.767 57.345 -0.050 0.000 1.284 51 W CB -0.980 28.460 29.460 -0.033 0.000 1.145 51 W HN 0.339 nan 8.180 nan 0.000 0.502 52 S N 0.158 115.872 115.700 0.022 0.000 2.419 52 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 52 S C 2.034 176.555 174.600 -0.132 0.000 1.016 52 S CA 1.640 59.769 58.200 -0.118 0.000 0.974 52 S CB -0.597 62.545 63.200 -0.097 0.000 0.786 52 S HN 0.250 nan 8.310 nan 0.000 0.492 53 A N 0.676 123.367 122.820 -0.215 0.000 1.898 53 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 53 A C 2.291 179.579 177.584 -0.493 0.000 1.181 53 A CA 1.673 53.444 52.037 -0.443 0.000 0.620 53 A CB -0.923 17.598 19.000 -0.798 0.000 0.819 53 A HN 0.442 nan 8.150 nan 0.000 0.442 54 V N 0.179 119.874 119.914 -0.365 0.000 2.270 54 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 54 V C 2.558 178.635 176.094 -0.028 0.000 1.043 54 V CA 1.917 64.133 62.300 -0.140 0.000 1.014 54 V CB -0.925 30.977 31.823 0.131 0.000 0.645 54 V HN 0.557 nan 8.190 nan 0.000 0.447 55 L N -0.194 121.040 121.223 0.019 0.000 2.081 55 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 55 L C 2.661 179.509 176.870 -0.036 0.000 1.080 55 L CA 2.085 56.923 54.840 -0.003 0.000 0.754 55 L CB -0.556 41.449 42.059 -0.091 0.000 0.893 55 L HN 0.435 nan 8.230 nan 0.000 0.433 56 Q N 0.250 120.009 119.800 -0.068 0.000 2.123 56 Q HA -0.049 4.291 4.340 -0.000 0.000 0.199 56 Q C 0.914 176.885 176.000 -0.047 0.000 0.966 56 Q CA 0.968 56.741 55.803 -0.051 0.000 0.845 56 Q CB 0.298 29.008 28.738 -0.048 0.000 0.907 56 Q HN 0.496 nan 8.270 nan 0.000 0.439 57 G N 0.541 109.292 108.800 -0.082 0.000 2.526 57 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.225 57 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.225 57 G C -0.305 174.564 174.900 -0.051 0.000 1.120 57 G CA 0.313 45.385 45.100 -0.047 0.000 0.904 57 G HN 0.474 nan 8.290 nan 0.000 0.498 58 T N -2.114 112.345 114.554 -0.158 0.000 3.094 58 T HA 0.394 4.744 4.350 -0.000 0.000 0.373 58 T C -0.803 173.729 174.700 -0.279 0.000 1.806 58 T CA 0.062 62.108 62.100 -0.091 0.000 1.107 58 T CB 0.403 69.262 68.868 -0.015 0.000 1.632 58 T HN 0.647 nan 8.240 nan 0.000 0.488 59 W N 2.535 123.866 121.300 0.052 0.000 2.862 59 W HA 0.430 5.089 4.660 -0.000 0.000 0.376 59 W C 0.966 177.515 176.519 0.049 0.000 1.028 59 W CA -0.608 56.765 57.345 0.047 0.000 1.757 59 W CB 0.575 30.057 29.460 0.037 0.000 1.128 59 W HN 0.523 nan 8.180 nan 0.000 0.566 60 N N 3.418 122.228 118.700 0.183 0.000 2.416 60 N HA 0.023 4.763 4.740 -0.000 0.000 0.265 60 N C -1.333 174.254 175.510 0.129 0.000 1.195 60 N CA -1.064 52.077 53.050 0.152 0.000 0.943 60 N CB 1.181 39.744 38.487 0.126 0.000 1.115 60 N HN -0.038 nan 8.380 nan 0.000 0.481 61 P HA -0.095 nan 4.420 nan 0.000 0.242 61 P C -0.047 177.322 177.300 0.114 0.000 1.198 61 P CA 1.014 64.176 63.100 0.103 0.000 0.756 61 P CB 0.296 32.051 31.700 0.093 0.000 0.911 62 Q N -0.962 118.940 119.800 0.169 0.000 2.179 62 Q HA 0.295 4.635 4.340 -0.000 0.000 0.213 62 Q C 1.308 177.477 176.000 0.282 0.000 0.833 62 Q CA -0.022 55.951 55.803 0.284 0.000 0.990 62 Q CB 0.640 29.596 28.738 0.363 0.000 1.132 62 Q HN 0.332 nan 8.270 nan 0.000 0.493 63 L N -0.904 120.424 121.223 0.176 0.000 2.966 63 L HA 0.282 4.622 4.340 -0.000 0.000 0.262 63 L C 0.490 177.427 176.870 0.111 0.000 1.068 63 L CA -0.128 54.802 54.840 0.151 0.000 1.004 63 L CB 0.762 42.889 42.059 0.112 0.000 1.629 63 L HN 0.116 nan 8.230 nan 0.000 0.542 64 I N 1.667 122.275 120.570 0.064 0.000 2.769 64 I HA -0.081 4.089 4.170 -0.000 0.000 0.285 64 I C 0.439 176.569 176.117 0.022 0.000 1.173 64 I CA 0.814 62.122 61.300 0.013 0.000 1.389 64 I CB 0.154 38.137 38.000 -0.029 0.000 1.404 64 I HN 0.093 nan 8.210 nan 0.000 0.544 65 S N 5.998 121.714 115.700 0.027 0.000 2.557 65 S HA 0.537 5.007 4.470 -0.000 0.000 0.291 65 S C -0.705 173.842 174.600 -0.089 0.000 1.116 65 S CA -0.660 57.486 58.200 -0.089 0.000 0.992 65 S CB 1.607 64.665 63.200 -0.237 0.000 1.028 65 S HN 0.263 nan 8.310 nan 0.000 0.484 66 V N 6.314 126.176 119.914 -0.085 0.000 2.277 66 V HA 0.379 4.499 4.120 -0.000 0.000 0.269 66 V C -1.077 175.014 176.094 -0.005 0.000 1.036 66 V CA -0.580 61.754 62.300 0.058 0.000 0.821 66 V CB -0.547 31.393 31.823 0.195 0.000 1.052 66 V HN 0.825 nan 8.190 nan 0.000 0.462 67 Y N 6.848 127.142 120.300 -0.010 0.000 2.309 67 Y HA 0.390 4.940 4.550 -0.000 0.000 0.327 67 Y C -1.433 174.270 175.900 -0.328 0.000 1.172 67 Y CA -2.388 55.614 58.100 -0.164 0.000 1.280 67 Y CB 0.497 38.890 38.460 -0.111 0.000 1.234 67 Y HN 0.402 nan 8.280 nan 0.000 0.512 68 P HA 0.135 nan 4.420 nan 0.000 0.277 68 P C -2.678 174.393 177.300 -0.380 0.000 1.276 68 P CA -1.824 60.718 63.100 -0.930 0.000 0.788 68 P CB 0.144 30.815 31.700 -1.714 0.000 1.114 69 P HA 0.083 nan 4.420 nan 0.000 0.265 69 P C -0.082 177.234 177.300 0.026 0.000 1.222 69 P CA 0.489 63.503 63.100 -0.143 0.000 0.767 69 P CB -0.292 31.347 31.700 -0.102 0.000 0.801 70 A N 4.174 127.084 122.820 0.151 0.000 2.624 70 A HA -0.133 4.187 4.320 -0.000 0.000 0.231 70 A C 1.637 179.252 177.584 0.052 0.000 1.034 70 A CA 0.273 52.372 52.037 0.102 0.000 0.754 70 A CB -0.480 18.596 19.000 0.127 0.000 0.953 70 A HN 0.646 nan 8.150 nan 0.000 0.509 71 L N 1.062 122.229 121.223 -0.094 0.000 1.991 71 L HA -0.352 3.988 4.340 -0.000 0.000 0.221 71 L C 2.778 179.572 176.870 -0.127 0.000 1.079 71 L CA 2.547 57.268 54.840 -0.199 0.000 0.778 71 L CB -0.853 41.057 42.059 -0.248 0.000 0.893 71 L HN 1.049 nan 8.230 nan 0.000 0.437 72 E N -0.461 119.664 120.200 -0.124 0.000 2.136 72 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 72 E C 2.044 178.560 176.600 -0.139 0.000 1.019 72 E CA 2.143 58.448 56.400 -0.158 0.000 0.819 72 E CB -0.877 28.685 29.700 -0.231 0.000 0.739 72 E HN 0.492 nan 8.360 nan 0.000 0.458 73 Y N 1.945 122.212 120.300 -0.054 0.000 2.446 73 Y HA -0.145 4.405 4.550 -0.000 0.000 0.287 73 Y C 2.047 177.941 175.900 -0.011 0.000 1.159 73 Y CA 1.282 59.374 58.100 -0.014 0.000 1.297 73 Y CB -0.747 37.725 38.460 0.019 0.000 0.974 73 Y HN 0.430 nan 8.280 nan 0.000 0.557 74 G N 0.132 108.964 108.800 0.053 0.000 2.596 74 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.304 74 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.304 74 G C 0.728 175.543 174.900 -0.142 0.000 1.189 74 G CA 0.673 45.743 45.100 -0.051 0.000 0.986 74 G HN 0.290 nan 8.290 nan 0.000 0.548 75 L N 2.247 123.398 121.223 -0.121 0.000 2.858 75 L HA 0.437 4.777 4.340 -0.000 0.000 0.251 75 L C 2.158 179.202 176.870 0.289 0.000 1.149 75 L CA 0.301 55.016 54.840 -0.208 0.000 0.955 75 L CB 0.040 41.930 42.059 -0.282 0.000 1.289 75 L HN 0.744 nan 8.230 nan 0.000 0.542 76 G N 0.044 108.985 108.800 0.236 0.000 2.441 76 G HA2 0.352 4.312 3.960 -0.000 0.000 0.258 76 G HA3 0.352 4.312 3.960 -0.000 0.000 0.258 76 G C 0.476 175.532 174.900 0.261 0.000 1.487 76 G CA 0.304 45.544 45.100 0.233 0.000 1.058 76 G HN 0.205 nan 8.290 nan 0.000 0.552 77 G N -1.770 107.117 108.800 0.145 0.000 2.630 77 G HA2 0.716 4.676 3.960 -0.000 0.000 0.223 77 G HA3 0.716 4.676 3.960 -0.000 0.000 0.223 77 G C -0.385 174.444 174.900 -0.118 0.000 1.434 77 G CA 0.384 45.501 45.100 0.029 0.000 1.057 77 G HN 1.795 nan 8.290 nan 0.000 0.570 78 A N -1.687 120.993 122.820 -0.233 0.000 2.550 78 A HA 0.634 4.954 4.320 -0.000 0.000 0.295 78 A C -3.143 174.264 177.584 -0.295 0.000 1.001 78 A CA -0.797 50.928 52.037 -0.521 0.000 0.660 78 A CB 0.327 18.772 19.000 -0.925 0.000 1.308 78 A HN 0.472 nan 8.150 nan 0.000 0.426 79 P HA 0.293 nan 4.420 nan 0.000 0.266 79 P C 1.094 178.277 177.300 -0.195 0.000 1.195 79 P CA -0.262 62.750 63.100 -0.147 0.000 0.768 79 P CB 0.374 32.024 31.700 -0.083 0.000 0.838 80 L N 1.937 123.040 121.223 -0.201 0.000 2.081 80 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 80 L C 1.988 178.659 176.870 -0.332 0.000 1.080 80 L CA 2.144 56.804 54.840 -0.300 0.000 0.754 80 L CB -1.010 40.788 42.059 -0.435 0.000 0.893 80 L HN 0.433 nan 8.230 nan 0.000 0.433 81 A N -0.690 121.964 122.820 -0.278 0.000 2.251 81 A HA 0.021 4.341 4.320 -0.000 0.000 0.209 81 A C 1.136 178.631 177.584 -0.149 0.000 1.187 81 A CA 0.401 52.300 52.037 -0.231 0.000 0.823 81 A CB -0.050 18.842 19.000 -0.180 0.000 0.846 81 A HN 0.297 nan 8.150 nan 0.000 0.486 82 K N -0.824 119.483 120.400 -0.155 0.000 3.206 82 K HA 0.403 4.723 4.320 -0.000 0.000 0.180 82 K C 0.664 177.135 176.600 -0.215 0.000 1.088 82 K CA 0.220 56.428 56.287 -0.132 0.000 0.872 82 K CB 0.457 32.914 32.500 -0.072 0.000 0.976 82 K HN 0.417 nan 8.250 nan 0.000 0.564 83 G N 0.225 108.931 108.800 -0.157 0.000 2.308 83 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.221 83 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.221 83 G C 1.080 175.905 174.900 -0.125 0.000 1.032 83 G CA 0.098 45.105 45.100 -0.155 0.000 0.623 83 G HN 0.515 nan 8.290 nan 0.000 0.506 84 G N 1.091 109.771 108.800 -0.200 0.000 2.553 84 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 84 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 84 G C 1.887 176.703 174.900 -0.139 0.000 1.195 84 G CA 1.590 46.582 45.100 -0.180 0.000 0.779 84 G HN 0.793 nan 8.290 nan 0.000 0.577 85 L N -1.333 119.796 121.223 -0.157 0.000 1.990 85 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 85 L C 2.637 179.461 176.870 -0.077 0.000 1.072 85 L CA 1.877 56.629 54.840 -0.147 0.000 0.755 85 L CB -0.564 41.376 42.059 -0.199 0.000 0.889 85 L HN 0.508 nan 8.230 nan 0.000 0.432 86 W N 0.976 122.169 121.300 -0.179 0.000 2.305 86 W HA -0.316 4.344 4.660 -0.000 0.000 0.308 86 W C 2.669 179.076 176.519 -0.187 0.000 1.226 86 W CA 2.053 59.312 57.345 -0.144 0.000 1.253 86 W CB -0.181 29.137 29.460 -0.237 0.000 1.146 86 W HN 0.145 nan 8.180 nan 0.000 0.507 87 Q N -0.153 119.657 119.800 0.016 0.000 2.020 87 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 87 Q C 2.254 178.033 176.000 -0.368 0.000 0.982 87 Q CA 2.598 58.252 55.803 -0.249 0.000 0.838 87 Q CB -0.548 28.036 28.738 -0.256 0.000 0.899 87 Q HN 0.410 nan 8.270 nan 0.000 0.423 88 I N 0.419 120.836 120.570 -0.255 0.000 2.179 88 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 88 I C 2.186 178.129 176.117 -0.289 0.000 1.088 88 I CA 1.054 62.220 61.300 -0.223 0.000 1.357 88 I CB -0.391 37.526 38.000 -0.138 0.000 1.051 88 I HN 0.253 nan 8.210 nan 0.000 0.409 89 I N 0.639 121.018 120.570 -0.318 0.000 2.118 89 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 89 I C 2.412 178.224 176.117 -0.508 0.000 1.070 89 I CA 1.808 62.875 61.300 -0.388 0.000 1.327 89 I CB -0.897 36.873 38.000 -0.385 0.000 1.034 89 I HN 0.236 nan 8.210 nan 0.000 0.405 90 T N 1.310 115.495 114.554 -0.614 0.000 2.996 90 T HA -0.088 4.262 4.350 -0.000 0.000 0.271 90 T C 1.762 176.190 174.700 -0.454 0.000 1.126 90 T CA 0.870 62.603 62.100 -0.612 0.000 1.103 90 T CB -0.070 68.176 68.868 -1.037 0.000 0.870 90 T HN 0.194 nan 8.240 nan 0.000 0.528 91 I N 0.359 120.675 120.570 -0.424 0.000 2.385 91 I HA -0.015 4.155 4.170 -0.000 0.000 0.244 91 I C 2.565 178.396 176.117 -0.476 0.000 1.089 91 I CA 0.538 61.620 61.300 -0.365 0.000 1.410 91 I CB -1.285 36.560 38.000 -0.259 0.000 1.117 91 I HN 0.290 nan 8.210 nan 0.000 0.429 92 C N 1.399 120.439 119.300 -0.434 0.000 2.413 92 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 92 C C 3.137 177.733 174.990 -0.657 0.000 1.265 92 C CA 0.908 59.651 59.018 -0.458 0.000 1.752 92 C CB -1.330 26.232 27.740 -0.297 0.000 1.998 92 C HN 0.575 nan 8.230 nan 0.000 0.489 93 A N 0.983 123.373 122.820 -0.716 0.000 1.841 93 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 93 A C 2.225 179.101 177.584 -1.180 0.000 1.195 93 A CA 2.516 53.890 52.037 -1.105 0.000 0.611 93 A CB -1.349 17.073 19.000 -0.964 0.000 0.835 93 A HN 0.536 nan 8.150 nan 0.000 0.443 94 T N 0.093 114.278 114.554 -0.615 0.000 2.624 94 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 94 T C 1.958 176.412 174.700 -0.410 0.000 1.041 94 T CA 1.819 63.736 62.100 -0.306 0.000 1.159 94 T CB -0.988 67.766 68.868 -0.190 0.000 0.863 94 T HN 0.609 nan 8.240 nan 0.000 0.434 95 G N 1.322 109.692 108.800 -0.717 0.000 2.480 95 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 95 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 95 G C 1.905 176.490 174.900 -0.526 0.000 1.200 95 G CA 1.083 45.568 45.100 -1.025 0.000 0.782 95 G HN 0.623 nan 8.290 nan 0.000 0.554 96 A N 0.231 122.766 122.820 -0.474 0.000 1.948 96 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 96 A C 2.195 179.883 177.584 0.173 0.000 1.177 96 A CA 1.765 53.810 52.037 0.013 0.000 0.636 96 A CB -0.518 18.388 19.000 -0.157 0.000 0.815 96 A HN 0.275 nan 8.150 nan 0.000 0.449 97 F N -0.258 119.671 119.950 -0.036 0.000 2.084 97 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 97 F C 2.555 178.387 175.800 0.053 0.000 1.111 97 F CA 0.816 58.828 58.000 0.021 0.000 1.224 97 F CB -1.305 37.586 39.000 -0.182 0.000 0.991 97 F HN 0.017 nan 8.300 nan 0.000 0.471 98 V N -0.667 119.329 119.914 0.138 0.000 2.469 98 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 98 V C 2.344 178.466 176.094 0.046 0.000 1.064 98 V CA 1.945 64.265 62.300 0.034 0.000 1.066 98 V CB -0.976 30.834 31.823 -0.022 0.000 0.667 98 V HN 0.287 nan 8.190 nan 0.000 0.461 99 S N -1.308 114.482 115.700 0.150 0.000 2.338 99 S HA -0.204 4.266 4.470 -0.000 0.000 0.218 99 S C 1.637 176.335 174.600 0.162 0.000 1.032 99 S CA 1.337 59.630 58.200 0.156 0.000 0.999 99 S CB -0.477 62.936 63.200 0.355 0.000 0.905 99 S HN 0.789 nan 8.310 nan 0.000 0.439 100 W N 2.665 124.069 121.300 0.173 0.000 2.313 100 W HA -0.255 4.405 4.660 -0.000 0.000 0.293 100 W C 2.263 178.922 176.519 0.233 0.000 1.216 100 W CA 1.636 59.113 57.345 0.219 0.000 1.223 100 W CB -0.512 29.136 29.460 0.314 0.000 1.138 100 W HN 0.347 nan 8.180 nan 0.000 0.535 101 A N 0.343 123.414 122.820 0.418 0.000 1.874 101 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 101 A C 2.224 179.827 177.584 0.033 0.000 1.189 101 A CA 1.392 53.618 52.037 0.315 0.000 0.615 101 A CB -1.138 17.974 19.000 0.187 0.000 0.830 101 A HN 0.269 nan 8.150 nan 0.000 0.443 102 L N -0.768 120.348 121.223 -0.179 0.000 2.083 102 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 102 L C 2.781 179.529 176.870 -0.204 0.000 1.083 102 L CA 1.685 56.280 54.840 -0.408 0.000 0.752 102 L CB -0.436 40.896 42.059 -1.210 0.000 0.899 102 L HN 0.514 nan 8.230 nan 0.000 0.433 103 R N 0.550 120.981 120.500 -0.116 0.000 2.091 103 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 103 R C 2.047 178.353 176.300 0.010 0.000 1.136 103 R CA 1.646 57.760 56.100 0.023 0.000 0.959 103 R CB -0.116 30.111 30.300 -0.123 0.000 0.856 103 R HN 0.411 nan 8.270 nan 0.000 0.437 104 E N -0.046 120.125 120.200 -0.048 0.000 2.085 104 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 104 E C 2.039 178.700 176.600 0.102 0.000 0.994 104 E CA 1.611 58.023 56.400 0.021 0.000 0.801 104 E CB -0.038 29.708 29.700 0.078 0.000 0.743 104 E HN 0.217 nan 8.360 nan 0.000 0.453 105 V N 1.894 121.857 119.914 0.081 0.000 2.332 105 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 105 V C 2.098 178.292 176.094 0.168 0.000 1.055 105 V CA 1.950 64.303 62.300 0.089 0.000 1.038 105 V CB -0.540 31.250 31.823 -0.055 0.000 0.651 105 V HN 0.255 nan 8.190 nan 0.000 0.450 106 E N -0.145 120.157 120.200 0.170 0.000 2.072 106 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 106 E C 2.190 178.864 176.600 0.123 0.000 0.985 106 E CA 1.399 57.918 56.400 0.198 0.000 0.801 106 E CB -0.176 29.703 29.700 0.299 0.000 0.750 106 E HN 0.568 nan 8.360 nan 0.000 0.452 107 I N 0.610 121.239 120.570 0.098 0.000 2.394 107 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 107 I C 2.358 178.514 176.117 0.065 0.000 1.136 107 I CA 0.431 61.735 61.300 0.007 0.000 1.425 107 I CB -0.212 37.805 38.000 0.029 0.000 1.079 107 I HN 0.225 nan 8.210 nan 0.000 0.425 108 C N 0.679 120.070 119.300 0.151 0.000 2.435 108 C HA -0.098 4.362 4.460 -0.000 0.000 0.279 108 C C 2.943 178.017 174.990 0.139 0.000 1.321 108 C CA 0.793 59.916 59.018 0.174 0.000 1.752 108 C CB -1.081 26.875 27.740 0.361 0.000 1.959 108 C HN 0.423 nan 8.230 nan 0.000 0.500 109 R N 0.835 121.465 120.500 0.217 0.000 2.057 109 R HA -0.103 4.236 4.340 -0.000 0.000 0.229 109 R C 2.330 178.685 176.300 0.091 0.000 1.136 109 R CA 1.190 57.395 56.100 0.175 0.000 0.952 109 R CB -0.337 30.092 30.300 0.215 0.000 0.848 109 R HN 0.465 nan 8.270 nan 0.000 0.430 110 K N 0.901 121.339 120.400 0.063 0.000 2.152 110 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 110 K C 1.564 178.214 176.600 0.085 0.000 1.048 110 K CA 1.178 57.492 56.287 0.045 0.000 0.933 110 K CB 0.069 32.545 32.500 -0.040 0.000 0.721 110 K HN 0.177 nan 8.250 nan 0.000 0.447 111 L N -0.412 120.857 121.223 0.077 0.000 2.567 111 L HA 0.144 4.484 4.340 -0.000 0.000 0.225 111 L C 0.991 177.912 176.870 0.086 0.000 1.119 111 L CA 0.384 55.288 54.840 0.107 0.000 0.871 111 L CB 0.187 42.276 42.059 0.050 0.000 1.036 111 L HN 0.471 nan 8.230 nan 0.000 0.459 112 G N 1.852 110.677 108.800 0.043 0.000 2.198 112 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 112 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 112 G C 0.355 175.233 174.900 -0.038 0.000 1.025 112 G CA 0.819 45.921 45.100 0.004 0.000 0.769 112 G HN 0.512 nan 8.290 nan 0.000 0.507 113 I N -2.355 118.180 120.570 -0.057 0.000 3.674 113 I HA 0.900 5.069 4.170 -0.000 0.000 0.287 113 I C 1.173 177.191 176.117 -0.165 0.000 1.270 113 I CA -0.818 60.439 61.300 -0.072 0.000 0.949 113 I CB 0.662 38.645 38.000 -0.028 0.000 1.474 113 I HN 0.136 nan 8.210 nan 0.000 0.636 114 G N -0.269 108.487 108.800 -0.073 0.000 2.611 114 G HA2 0.231 4.191 3.960 -0.000 0.000 0.273 114 G HA3 0.231 4.191 3.960 -0.000 0.000 0.273 114 G C -0.439 174.453 174.900 -0.013 0.000 1.305 114 G CA -0.402 44.690 45.100 -0.015 0.000 1.010 114 G HN 0.787 nan 8.290 nan 0.000 0.509 115 Y N -1.580 118.812 120.300 0.154 0.000 2.500 115 Y HA 0.121 4.671 4.550 -0.000 0.000 0.246 115 Y C 2.329 178.309 175.900 0.132 0.000 1.146 115 Y CA -0.276 57.881 58.100 0.096 0.000 1.230 115 Y CB 0.528 38.999 38.460 0.018 0.000 1.214 115 Y HN 0.577 nan 8.280 nan 0.000 0.526 116 H N 0.384 119.570 119.070 0.193 0.000 2.321 116 H HA -0.252 4.304 4.556 -0.000 0.000 0.295 116 H C 2.042 177.549 175.328 0.298 0.000 1.102 116 H CA 2.308 58.471 56.048 0.191 0.000 1.266 116 H CB -0.532 29.281 29.762 0.085 0.000 1.363 116 H HN 0.322 nan 8.280 nan 0.000 0.492 117 I N 0.613 121.407 120.570 0.374 0.000 2.044 117 I HA -0.266 3.904 4.170 -0.000 0.000 0.234 117 I C -0.276 176.047 176.117 0.344 0.000 1.031 117 I CA 1.759 63.236 61.300 0.296 0.000 1.305 117 I CB -1.378 36.755 38.000 0.222 0.000 1.026 117 I HN 0.327 nan 8.210 nan 0.000 0.392 118 P HA -0.238 nan 4.420 nan 0.000 0.216 118 P C 1.867 179.376 177.300 0.348 0.000 1.150 118 P CA 1.698 65.022 63.100 0.374 0.000 0.837 118 P CB -0.328 31.536 31.700 0.274 0.000 0.786 119 F N 1.730 121.803 119.950 0.206 0.000 2.087 119 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 119 F C 2.315 178.291 175.800 0.293 0.000 1.100 119 F CA 2.161 60.272 58.000 0.186 0.000 1.226 119 F CB -0.972 38.114 39.000 0.142 0.000 0.983 119 F HN -0.043 nan 8.300 nan 0.000 0.479 120 A N 0.384 123.426 122.820 0.371 0.000 1.845 120 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 120 A C 2.135 179.908 177.584 0.314 0.000 1.195 120 A CA 1.441 53.636 52.037 0.263 0.000 0.616 120 A CB -1.748 17.394 19.000 0.236 0.000 0.832 120 A HN 0.523 nan 8.150 nan 0.000 0.443 121 F N 1.590 121.624 119.950 0.139 0.000 2.141 121 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 121 F C 2.433 178.274 175.800 0.068 0.000 1.079 121 F CA 1.002 59.062 58.000 0.100 0.000 1.264 121 F CB -0.933 38.140 39.000 0.121 0.000 1.011 121 F HN 0.273 nan 8.300 nan 0.000 0.487 122 A N -0.085 122.698 122.820 -0.062 0.000 1.948 122 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 122 A C 2.195 179.642 177.584 -0.228 0.000 1.177 122 A CA 1.870 53.742 52.037 -0.277 0.000 0.636 122 A CB -1.591 17.230 19.000 -0.298 0.000 0.815 122 A HN 0.389 nan 8.150 nan 0.000 0.449 123 F N 0.176 120.014 119.950 -0.187 0.000 2.120 123 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 123 F C 2.806 178.582 175.800 -0.040 0.000 1.095 123 F CA 1.172 59.112 58.000 -0.101 0.000 1.249 123 F CB -0.691 38.266 39.000 -0.071 0.000 0.995 123 F HN 0.274 nan 8.300 nan 0.000 0.480 124 A N 0.332 123.244 122.820 0.152 0.000 1.908 124 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 124 A C 2.271 179.852 177.584 -0.005 0.000 1.181 124 A CA 1.887 53.985 52.037 0.102 0.000 0.627 124 A CB -1.116 17.985 19.000 0.167 0.000 0.818 124 A HN 0.410 nan 8.150 nan 0.000 0.445 125 I N -0.416 120.044 120.570 -0.184 0.000 2.226 125 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 125 I C 2.229 178.386 176.117 0.067 0.000 1.100 125 I CA 0.662 61.883 61.300 -0.131 0.000 1.374 125 I CB -0.365 37.458 38.000 -0.296 0.000 1.057 125 I HN 0.214 nan 8.210 nan 0.000 0.413 126 L N 0.912 122.134 121.223 -0.002 0.000 2.012 126 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 126 L C 2.924 179.893 176.870 0.164 0.000 1.073 126 L CA 2.286 57.172 54.840 0.078 0.000 0.748 126 L CB -1.812 40.179 42.059 -0.112 0.000 0.891 126 L HN 0.248 nan 8.230 nan 0.000 0.431 127 A N -0.830 122.067 122.820 0.128 0.000 1.873 127 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 127 A C 2.280 179.994 177.584 0.217 0.000 1.193 127 A CA 2.011 54.146 52.037 0.163 0.000 0.629 127 A CB -1.100 18.002 19.000 0.171 0.000 0.826 127 A HN 0.476 nan 8.150 nan 0.000 0.447 128 Y N 0.623 120.989 120.300 0.110 0.000 2.049 128 Y HA -0.219 4.331 4.550 -0.000 0.000 0.277 128 Y C 2.040 178.044 175.900 0.173 0.000 1.143 128 Y CA 2.038 60.234 58.100 0.160 0.000 1.115 128 Y CB -0.623 37.906 38.460 0.115 0.000 0.975 128 Y HN 0.201 nan 8.280 nan 0.000 0.487 129 L N -0.412 120.841 121.223 0.049 0.000 2.189 129 L HA -0.298 4.042 4.340 -0.000 0.000 0.214 129 L C 2.228 178.979 176.870 -0.199 0.000 1.097 129 L CA 1.874 56.587 54.840 -0.212 0.000 0.764 129 L CB -1.065 40.915 42.059 -0.132 0.000 0.900 129 L HN 0.358 nan 8.230 nan 0.000 0.436 130 T N 0.122 114.793 114.554 0.196 0.000 2.777 130 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 130 T C 1.979 176.802 174.700 0.205 0.000 1.040 130 T CA 1.105 63.425 62.100 0.368 0.000 1.141 130 T CB -0.097 68.938 68.868 0.277 0.000 0.868 130 T HN 0.236 nan 8.240 nan 0.000 0.444 131 L N 1.144 122.458 121.223 0.151 0.000 2.095 131 L HA 0.023 4.363 4.340 -0.000 0.000 0.204 131 L C 2.460 179.423 176.870 0.154 0.000 1.080 131 L CA 0.858 55.834 54.840 0.225 0.000 0.759 131 L CB -0.434 41.812 42.059 0.312 0.000 0.914 131 L HN 0.236 nan 8.230 nan 0.000 0.439 132 V N -4.215 115.664 119.914 -0.058 0.000 3.647 132 V HA 0.095 4.215 4.120 -0.000 0.000 0.279 132 V C 1.232 177.363 176.094 0.061 0.000 1.314 132 V CA 0.316 62.581 62.300 -0.060 0.000 1.125 132 V CB 0.474 32.068 31.823 -0.383 0.000 0.907 132 V HN 0.288 nan 8.190 nan 0.000 0.434 133 L N -1.718 119.463 121.223 -0.070 0.000 3.383 133 L HA 0.506 4.846 4.340 -0.000 0.000 0.169 133 L C 1.931 178.765 176.870 -0.060 0.000 1.161 133 L CA 0.884 55.680 54.840 -0.073 0.000 0.847 133 L CB -0.480 41.286 42.059 -0.489 0.000 1.514 133 L HN 0.041 nan 8.230 nan 0.000 0.582 134 F N 1.359 121.371 119.950 0.103 0.000 2.043 134 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 134 F C 2.828 178.665 175.800 0.062 0.000 1.118 134 F CA 2.242 60.280 58.000 0.063 0.000 1.202 134 F CB -1.146 37.874 39.000 0.034 0.000 0.965 134 F HN 0.162 nan 8.300 nan 0.000 0.482 135 R N 0.592 121.256 120.500 0.273 0.000 2.094 135 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 135 R C -0.511 175.886 176.300 0.161 0.000 1.137 135 R CA 2.170 58.390 56.100 0.200 0.000 0.943 135 R CB -1.625 28.809 30.300 0.224 0.000 0.850 135 R HN 0.180 nan 8.270 nan 0.000 0.433 136 P HA -0.122 nan 4.420 nan 0.000 0.215 136 P C 1.459 178.732 177.300 -0.045 0.000 1.153 136 P CA 1.088 64.268 63.100 0.132 0.000 0.853 136 P CB 0.011 31.810 31.700 0.166 0.000 0.788 137 V N -1.033 118.829 119.914 -0.087 0.000 2.343 137 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 137 V C 2.333 178.407 176.094 -0.033 0.000 1.051 137 V CA 1.912 64.127 62.300 -0.141 0.000 1.036 137 V CB -1.061 30.743 31.823 -0.032 0.000 0.654 137 V HN 0.124 nan 8.190 nan 0.000 0.451 138 M N -1.436 118.191 119.600 0.045 0.000 2.254 138 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 138 M C 2.052 178.384 176.300 0.053 0.000 1.066 138 M CA 1.708 57.041 55.300 0.055 0.000 1.123 138 M CB -0.255 32.392 32.600 0.077 0.000 1.388 138 M HN 0.266 nan 8.290 nan 0.000 0.425 139 M N -0.672 118.967 119.600 0.065 0.000 2.558 139 M HA 0.147 4.627 4.480 -0.000 0.000 0.255 139 M C 1.004 177.403 176.300 0.164 0.000 1.113 139 M CA 0.624 55.970 55.300 0.077 0.000 1.097 139 M CB 0.161 32.733 32.600 -0.046 0.000 1.426 139 M HN 0.528 nan 8.290 nan 0.000 0.488 140 G N 1.448 110.288 108.800 0.067 0.000 2.149 140 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.235 140 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.235 140 G C -0.126 174.720 174.900 -0.089 0.000 1.018 140 G CA 0.042 45.134 45.100 -0.014 0.000 0.728 140 G HN 0.814 nan 8.290 nan 0.000 0.508 141 A N -2.095 120.634 122.820 -0.152 0.000 2.583 141 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 141 A C 0.199 177.596 177.584 -0.311 0.000 1.055 141 A CA 0.232 52.076 52.037 -0.322 0.000 0.714 141 A CB -0.061 18.707 19.000 -0.387 0.000 1.277 141 A HN 0.688 nan 8.150 nan 0.000 0.406 142 W N 1.494 122.720 121.300 -0.123 0.000 2.436 142 W HA 0.129 4.789 4.660 -0.000 0.000 0.284 142 W C 2.145 178.448 176.519 -0.360 0.000 1.225 142 W CA 0.958 58.174 57.345 -0.214 0.000 1.271 142 W CB 0.235 29.551 29.460 -0.241 0.000 1.114 142 W HN 0.955 nan 8.180 nan 0.000 0.559 143 G N -0.224 108.481 108.800 -0.157 0.000 2.537 143 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 143 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 143 G C 0.886 175.700 174.900 -0.144 0.000 1.111 143 G CA 0.760 45.717 45.100 -0.237 0.000 0.748 143 G HN 0.278 nan 8.290 nan 0.000 0.564 144 Y N 0.790 121.120 120.300 0.051 0.000 2.544 144 Y HA 0.459 5.009 4.550 -0.000 0.000 0.286 144 Y C 2.131 178.199 175.900 0.279 0.000 1.141 144 Y CA -0.711 57.498 58.100 0.182 0.000 1.299 144 Y CB -0.414 38.142 38.460 0.160 0.000 1.030 144 Y HN 0.277 nan 8.280 nan 0.000 0.543 145 A N 0.535 123.441 122.820 0.144 0.000 2.251 145 A HA 0.440 4.760 4.320 -0.000 0.000 0.278 145 A C -0.234 177.074 177.584 -0.461 0.000 1.206 145 A CA -0.403 51.587 52.037 -0.077 0.000 0.822 145 A CB -0.369 18.487 19.000 -0.241 0.000 1.187 145 A HN 0.225 nan 8.150 nan 0.000 0.504 146 F N -1.473 117.869 119.950 -1.013 0.000 2.432 146 F HA 0.723 5.250 4.527 -0.000 0.000 0.329 146 F C -2.486 172.914 175.800 -0.666 0.000 1.076 146 F CA -3.486 53.660 58.000 -1.422 0.000 1.018 146 F CB 0.386 38.353 39.000 -1.722 0.000 1.201 146 F HN 0.286 nan 8.300 nan 0.000 0.489 147 P HA 0.044 nan 4.420 nan 0.000 0.274 147 P C -1.361 175.834 177.300 -0.175 0.000 1.237 147 P CA -0.042 62.828 63.100 -0.383 0.000 0.793 147 P CB 0.598 32.036 31.700 -0.437 0.000 0.977 148 Y N 0.425 120.712 120.300 -0.022 0.000 2.817 148 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 148 Y C 1.252 177.095 175.900 -0.094 0.000 1.281 148 Y CA -0.178 57.900 58.100 -0.036 0.000 1.564 148 Y CB -0.104 38.299 38.460 -0.095 0.000 1.628 148 Y HN 0.383 nan 8.280 nan 0.000 0.489 149 G N 0.463 109.296 108.800 0.056 0.000 2.638 149 G HA2 0.416 4.375 3.960 -0.000 0.000 0.302 149 G HA3 0.416 4.375 3.960 -0.000 0.000 0.302 149 G C 0.570 175.477 174.900 0.011 0.000 1.365 149 G CA -0.618 44.490 45.100 0.013 0.000 0.987 149 G HN 0.457 nan 8.290 nan 0.000 0.495 150 I N 0.075 120.610 120.570 -0.058 0.000 2.068 150 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 150 I C 2.002 178.049 176.117 -0.117 0.000 1.046 150 I CA 2.010 63.185 61.300 -0.209 0.000 1.306 150 I CB 0.042 37.837 38.000 -0.343 0.000 1.023 150 I HN 0.687 nan 8.210 nan 0.000 0.399 151 W N -0.285 121.138 121.300 0.205 0.000 2.630 151 W HA -0.047 4.613 4.660 -0.000 0.000 0.271 151 W C 2.728 179.370 176.519 0.205 0.000 1.244 151 W CA 0.917 58.379 57.345 0.194 0.000 1.353 151 W CB -0.724 28.811 29.460 0.126 0.000 1.080 151 W HN 0.150 nan 8.180 nan 0.000 0.594 152 T N -1.607 113.168 114.554 0.367 0.000 3.025 152 T HA -0.254 4.096 4.350 -0.000 0.000 0.270 152 T C 1.601 176.486 174.700 0.308 0.000 1.126 152 T CA 1.680 63.946 62.100 0.276 0.000 1.105 152 T CB -0.609 68.323 68.868 0.108 0.000 0.884 152 T HN 0.399 nan 8.240 nan 0.000 0.522 153 H N 0.408 119.588 119.070 0.183 0.000 2.547 153 H HA 0.257 4.813 4.556 -0.000 0.000 0.272 153 H C 1.932 177.427 175.328 0.277 0.000 0.971 153 H CA 0.127 56.316 56.048 0.236 0.000 1.245 153 H CB -0.515 29.371 29.762 0.206 0.000 1.440 153 H HN 0.367 nan 8.280 nan 0.000 0.540 154 L N 0.825 122.003 121.223 -0.075 0.000 2.044 154 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 154 L C 2.068 179.004 176.870 0.110 0.000 1.075 154 L CA 1.361 56.146 54.840 -0.091 0.000 0.747 154 L CB -0.374 41.720 42.059 0.058 0.000 0.903 154 L HN 0.157 nan 8.230 nan 0.000 0.435 155 D N -0.464 120.057 120.400 0.202 0.000 2.149 155 D HA -0.251 4.389 4.640 -0.000 0.000 0.198 155 D C 1.746 178.163 176.300 0.194 0.000 0.990 155 D CA 1.214 55.329 54.000 0.191 0.000 0.839 155 D CB -0.240 40.688 40.800 0.213 0.000 0.948 155 D HN 0.421 nan 8.370 nan 0.000 0.460 156 W N 1.879 123.236 121.300 0.095 0.000 2.335 156 W HA -0.260 4.400 4.660 -0.000 0.000 0.311 156 W C 2.136 178.683 176.519 0.046 0.000 1.213 156 W CA 1.556 58.963 57.345 0.104 0.000 1.274 156 W CB -0.441 29.118 29.460 0.166 0.000 1.148 156 W HN -0.223 nan 8.180 nan 0.000 0.498 157 V N 0.304 120.293 119.914 0.126 0.000 2.255 157 V HA -0.366 3.754 4.120 -0.000 0.000 0.247 157 V C 2.523 178.464 176.094 -0.256 0.000 1.051 157 V CA 2.202 64.406 62.300 -0.161 0.000 1.018 157 V CB -1.756 30.059 31.823 -0.012 0.000 0.641 157 V HN 0.371 nan 8.190 nan 0.000 0.445 158 S N 0.470 116.128 115.700 -0.070 0.000 2.392 158 S HA -0.305 4.165 4.470 -0.000 0.000 0.225 158 S C 1.974 176.591 174.600 0.028 0.000 1.041 158 S CA 2.307 60.526 58.200 0.031 0.000 1.100 158 S CB -0.646 62.634 63.200 0.133 0.000 1.029 158 S HN 0.678 nan 8.310 nan 0.000 0.424 159 N N 0.822 119.521 118.700 -0.001 0.000 2.005 159 N HA -0.126 4.614 4.740 -0.000 0.000 0.199 159 N C 1.941 177.355 175.510 -0.161 0.000 1.054 159 N CA 2.161 55.195 53.050 -0.028 0.000 0.864 159 N CB -1.657 36.806 38.487 -0.041 0.000 1.063 159 N HN 0.517 nan 8.380 nan 0.000 0.428 160 T N 0.583 114.889 114.554 -0.415 0.000 2.718 160 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 160 T C 1.827 176.303 174.700 -0.373 0.000 1.033 160 T CA 1.711 63.510 62.100 -0.502 0.000 1.151 160 T CB -0.860 67.334 68.868 -1.124 0.000 0.853 160 T HN 0.532 nan 8.240 nan 0.000 0.466 161 G N -0.010 108.468 108.800 -0.537 0.000 2.464 161 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 161 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 161 G C 1.069 175.822 174.900 -0.244 0.000 1.218 161 G CA 0.327 44.998 45.100 -0.715 0.000 0.794 161 G HN 0.514 nan 8.290 nan 0.000 0.542 162 Y N 1.754 122.002 120.300 -0.087 0.000 2.651 162 Y HA -0.051 4.499 4.550 -0.000 0.000 0.293 162 Y C 2.993 178.876 175.900 -0.028 0.000 1.151 162 Y CA 1.219 59.316 58.100 -0.005 0.000 1.362 162 Y CB -0.546 37.895 38.460 -0.031 0.000 0.973 162 Y HN 0.107 nan 8.280 nan 0.000 0.561 163 T N -1.390 113.168 114.554 0.006 0.000 3.051 163 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 163 T C 0.085 174.448 174.700 -0.562 0.000 1.127 163 T CA 1.184 63.117 62.100 -0.279 0.000 1.107 163 T CB -0.321 68.308 68.868 -0.398 0.000 0.898 163 T HN 0.390 nan 8.240 nan 0.000 0.517 164 Y N 0.104 120.501 120.300 0.162 0.000 2.721 164 Y HA 0.479 5.029 4.550 -0.000 0.000 0.251 164 Y C 1.379 177.457 175.900 0.296 0.000 1.136 164 Y CA -0.528 57.711 58.100 0.232 0.000 1.142 164 Y CB 0.260 38.960 38.460 0.400 0.000 1.212 164 Y HN 0.254 nan 8.280 nan 0.000 0.565 165 G N 1.351 110.336 108.800 0.307 0.000 2.498 165 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.245 165 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.245 165 G C -0.402 174.661 174.900 0.271 0.000 1.204 165 G CA -0.253 45.030 45.100 0.306 0.000 0.933 165 G HN 0.333 nan 8.290 nan 0.000 0.574 166 N N 1.225 120.111 118.700 0.309 0.000 2.439 166 N HA 0.330 5.069 4.740 -0.000 0.000 0.243 166 N C 1.169 176.824 175.510 0.242 0.000 1.088 166 N CA -0.258 52.901 53.050 0.181 0.000 0.940 166 N CB 0.144 38.810 38.487 0.298 0.000 1.180 166 N HN 0.411 nan 8.380 nan 0.000 0.505 167 F N 3.533 123.379 119.950 -0.174 0.000 2.184 167 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 167 F C 1.771 177.358 175.800 -0.355 0.000 1.076 167 F CA 1.542 59.400 58.000 -0.236 0.000 1.295 167 F CB -0.375 38.347 39.000 -0.463 0.000 1.026 167 F HN 0.723 nan 8.300 nan 0.000 0.494 168 H N -2.610 116.349 119.070 -0.186 0.000 2.330 168 H HA -0.321 4.235 4.556 -0.000 0.000 0.290 168 H C 1.902 177.078 175.328 -0.254 0.000 1.111 168 H CA 2.038 57.928 56.048 -0.264 0.000 1.226 168 H CB -0.621 28.976 29.762 -0.276 0.000 1.355 168 H HN 0.243 nan 8.280 nan 0.000 0.485 169 Y N 0.772 121.147 120.300 0.125 0.000 2.651 169 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 169 Y C 1.274 177.302 175.900 0.213 0.000 1.151 169 Y CA 0.352 58.621 58.100 0.281 0.000 1.362 169 Y CB -0.365 38.373 38.460 0.463 0.000 0.973 169 Y HN 0.242 nan 8.280 nan 0.000 0.561 170 N N 2.424 120.889 118.700 -0.392 0.000 2.427 170 N HA -0.043 4.697 4.740 -0.000 0.000 0.269 170 N C -1.671 173.443 175.510 -0.659 0.000 1.235 170 N CA -1.142 51.135 53.050 -1.288 0.000 0.934 170 N CB 0.968 38.252 38.487 -2.006 0.000 1.121 170 N HN 0.070 nan 8.380 nan 0.000 0.480 171 P HA -0.236 nan 4.420 nan 0.000 0.214 171 P C 0.962 178.062 177.300 -0.333 0.000 1.169 171 P CA 1.843 64.705 63.100 -0.397 0.000 0.908 171 P CB 0.032 31.219 31.700 -0.856 0.000 0.791 172 A N -0.170 122.386 122.820 -0.439 0.000 1.917 172 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 172 A C 2.522 180.012 177.584 -0.156 0.000 1.182 172 A CA 1.925 53.845 52.037 -0.195 0.000 0.633 172 A CB -2.130 16.762 19.000 -0.181 0.000 0.819 172 A HN 0.284 nan 8.150 nan 0.000 0.448 173 H N -0.555 118.283 119.070 -0.386 0.000 2.352 173 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 173 H C 2.051 177.268 175.328 -0.185 0.000 1.097 173 H CA 2.194 58.075 56.048 -0.278 0.000 1.311 173 H CB -0.210 29.276 29.762 -0.460 0.000 1.377 173 H HN 0.503 nan 8.280 nan 0.000 0.504 174 M N -0.064 119.492 119.600 -0.072 0.000 2.065 174 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 174 M C 2.647 178.821 176.300 -0.209 0.000 1.071 174 M CA 1.620 56.858 55.300 -0.104 0.000 1.109 174 M CB -0.258 32.312 32.600 -0.050 0.000 1.313 174 M HN 0.200 nan 8.290 nan 0.000 0.408 175 I N 0.126 120.543 120.570 -0.255 0.000 2.068 175 I HA -0.365 3.805 4.170 -0.000 0.000 0.238 175 I C 2.718 178.698 176.117 -0.228 0.000 1.046 175 I CA 1.541 62.610 61.300 -0.386 0.000 1.306 175 I CB -0.879 36.665 38.000 -0.761 0.000 1.023 175 I HN 0.333 nan 8.210 nan 0.000 0.399 176 A N 1.354 124.125 122.820 -0.081 0.000 1.870 176 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 176 A C 2.300 179.888 177.584 0.005 0.000 1.224 176 A CA 2.408 54.492 52.037 0.077 0.000 0.650 176 A CB -1.276 17.772 19.000 0.080 0.000 0.836 176 A HN 0.448 nan 8.150 nan 0.000 0.454 177 I N -0.323 120.163 120.570 -0.140 0.000 2.113 177 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 177 I C 2.895 178.672 176.117 -0.567 0.000 1.064 177 I CA 1.923 63.019 61.300 -0.341 0.000 1.320 177 I CB -0.444 37.243 38.000 -0.521 0.000 1.028 177 I HN 0.556 nan 8.210 nan 0.000 0.406 178 S N 0.805 116.230 115.700 -0.459 0.000 2.372 178 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 178 S C 2.039 176.475 174.600 -0.273 0.000 1.044 178 S CA 1.765 59.724 58.200 -0.401 0.000 1.050 178 S CB -0.526 62.433 63.200 -0.402 0.000 0.901 178 S HN 0.336 nan 8.310 nan 0.000 0.447 179 F N 0.611 120.435 119.950 -0.209 0.000 2.102 179 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 179 F C 2.013 177.732 175.800 -0.134 0.000 1.105 179 F CA 1.047 58.942 58.000 -0.175 0.000 1.239 179 F CB -0.897 37.967 39.000 -0.226 0.000 0.991 179 F HN 0.215 nan 8.300 nan 0.000 0.474 180 F N -0.351 119.666 119.950 0.112 0.000 2.065 180 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 180 F C 2.465 178.424 175.800 0.265 0.000 1.112 180 F CA 1.512 59.589 58.000 0.129 0.000 1.212 180 F CB -1.321 37.714 39.000 0.058 0.000 0.975 180 F HN -0.058 nan 8.300 nan 0.000 0.476 181 F N -0.636 119.449 119.950 0.225 0.000 2.102 181 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 181 F C 2.447 178.300 175.800 0.087 0.000 1.105 181 F CA 1.208 59.280 58.000 0.121 0.000 1.239 181 F CB -1.117 37.919 39.000 0.059 0.000 0.991 181 F HN -0.115 nan 8.300 nan 0.000 0.474 182 T N -0.345 114.365 114.554 0.260 0.000 2.746 182 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 182 T C 1.488 176.281 174.700 0.155 0.000 1.039 182 T CA 1.657 63.848 62.100 0.151 0.000 1.142 182 T CB -0.585 68.318 68.868 0.058 0.000 0.866 182 T HN 0.214 nan 8.240 nan 0.000 0.444 183 N N 1.547 120.353 118.700 0.177 0.000 2.043 183 N HA -0.109 4.631 4.740 -0.000 0.000 0.193 183 N C 1.982 177.579 175.510 0.146 0.000 1.037 183 N CA 1.759 54.895 53.050 0.144 0.000 0.851 183 N CB -0.571 37.996 38.487 0.133 0.000 1.027 183 N HN 0.334 nan 8.380 nan 0.000 0.422 184 A N 1.175 124.108 122.820 0.188 0.000 1.884 184 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 184 A C 2.399 180.051 177.584 0.115 0.000 1.197 184 A CA 1.726 53.853 52.037 0.151 0.000 0.637 184 A CB -1.288 17.808 19.000 0.159 0.000 0.827 184 A HN 0.503 nan 8.150 nan 0.000 0.450 185 L N -0.839 120.454 121.223 0.117 0.000 1.990 185 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 185 L C 2.909 179.845 176.870 0.110 0.000 1.072 185 L CA 1.903 56.803 54.840 0.100 0.000 0.755 185 L CB -0.577 41.541 42.059 0.098 0.000 0.889 185 L HN 0.443 nan 8.230 nan 0.000 0.432 186 A N -0.198 122.689 122.820 0.112 0.000 1.892 186 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 186 A C 2.156 179.794 177.584 0.090 0.000 1.188 186 A CA 2.200 54.298 52.037 0.102 0.000 0.631 186 A CB -0.985 18.060 19.000 0.075 0.000 0.822 186 A HN 0.526 nan 8.150 nan 0.000 0.447 187 L N -0.447 120.828 121.223 0.087 0.000 2.046 187 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 187 L C 2.673 179.604 176.870 0.103 0.000 1.077 187 L CA 2.197 57.093 54.840 0.094 0.000 0.747 187 L CB -0.862 41.250 42.059 0.088 0.000 0.896 187 L HN 0.368 nan 8.230 nan 0.000 0.432 188 A N -0.261 122.611 122.820 0.088 0.000 1.841 188 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 188 A C 2.330 179.961 177.584 0.078 0.000 1.199 188 A CA 2.178 54.258 52.037 0.071 0.000 0.621 188 A CB -1.195 17.844 19.000 0.066 0.000 0.835 188 A HN 0.477 nan 8.150 nan 0.000 0.445 189 L N -1.403 119.886 121.223 0.111 0.000 1.997 189 L HA -0.330 4.010 4.340 -0.000 0.000 0.216 189 L C 2.702 179.639 176.870 0.112 0.000 1.074 189 L CA 2.311 57.237 54.840 0.144 0.000 0.763 189 L CB -0.609 41.579 42.059 0.215 0.000 0.890 189 L HN 0.750 nan 8.230 nan 0.000 0.434 190 H N -0.515 118.546 119.070 -0.016 0.000 2.251 190 H HA -0.180 4.376 4.556 -0.000 0.000 0.294 190 H C 1.949 177.244 175.328 -0.056 0.000 1.078 190 H CA 2.048 58.040 56.048 -0.093 0.000 1.246 190 H CB -0.790 28.872 29.762 -0.166 0.000 1.358 190 H HN 0.304 nan 8.280 nan 0.000 0.488 191 G N 0.134 108.815 108.800 -0.198 0.000 2.514 191 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 191 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 191 G C 2.004 176.798 174.900 -0.177 0.000 1.198 191 G CA 1.919 46.877 45.100 -0.236 0.000 0.780 191 G HN 0.715 nan 8.290 nan 0.000 0.565 192 A N 0.474 123.244 122.820 -0.082 0.000 1.915 192 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 192 A C 2.487 180.013 177.584 -0.098 0.000 1.198 192 A CA 1.788 53.789 52.037 -0.061 0.000 0.647 192 A CB -0.634 18.364 19.000 -0.002 0.000 0.825 192 A HN 0.393 nan 8.150 nan 0.000 0.456 193 L N -0.688 120.481 121.223 -0.089 0.000 2.042 193 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 193 L C 2.560 179.351 176.870 -0.132 0.000 1.076 193 L CA 1.440 56.222 54.840 -0.096 0.000 0.749 193 L CB -0.272 41.782 42.059 -0.008 0.000 0.893 193 L HN 0.322 nan 8.230 nan 0.000 0.432 194 V N -0.186 119.618 119.914 -0.183 0.000 2.323 194 V HA -0.276 3.844 4.120 -0.000 0.000 0.244 194 V C 2.322 178.347 176.094 -0.115 0.000 1.041 194 V CA 1.435 63.645 62.300 -0.150 0.000 1.025 194 V CB -0.328 31.374 31.823 -0.201 0.000 0.656 194 V HN 0.344 nan 8.190 nan 0.000 0.451 195 L N 1.055 122.206 121.223 -0.120 0.000 2.079 195 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 195 L C 2.667 179.481 176.870 -0.092 0.000 1.081 195 L CA 1.941 56.727 54.840 -0.090 0.000 0.752 195 L CB -0.736 41.276 42.059 -0.078 0.000 0.896 195 L HN 0.565 nan 8.230 nan 0.000 0.433 196 S N -0.471 115.157 115.700 -0.120 0.000 2.453 196 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 196 S C 1.916 176.431 174.600 -0.141 0.000 1.005 196 S CA 0.620 58.732 58.200 -0.147 0.000 0.949 196 S CB -0.054 63.010 63.200 -0.227 0.000 0.774 196 S HN 0.334 nan 8.310 nan 0.000 0.510 197 A N 0.774 123.526 122.820 -0.114 0.000 2.095 197 A HA 0.737 5.057 4.320 -0.000 0.000 0.212 197 A C 2.228 179.779 177.584 -0.055 0.000 1.162 197 A CA 0.706 52.697 52.037 -0.077 0.000 0.753 197 A CB -0.701 18.274 19.000 -0.042 0.000 0.840 197 A HN 0.752 nan 8.150 nan 0.000 0.468 198 A N -0.389 122.397 122.820 -0.058 0.000 2.095 198 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 198 A C 0.700 178.257 177.584 -0.045 0.000 1.162 198 A CA 0.334 52.345 52.037 -0.044 0.000 0.753 198 A CB 0.029 19.004 19.000 -0.042 0.000 0.840 198 A HN 0.388 nan 8.150 nan 0.000 0.468 199 N N 1.253 119.920 118.700 -0.056 0.000 2.813 199 N HA 0.239 4.979 4.740 -0.000 0.000 0.282 199 N C -2.908 172.565 175.510 -0.062 0.000 1.748 199 N CA -0.780 52.239 53.050 -0.052 0.000 0.860 199 N CB 1.281 39.740 38.487 -0.046 0.000 1.204 199 N HN 0.380 nan 8.380 nan 0.000 0.490 200 P HA 0.115 nan 4.420 nan 0.000 0.286 200 P C -0.116 177.148 177.300 -0.061 0.000 1.293 200 P CA -0.215 62.839 63.100 -0.077 0.000 0.770 200 P CB 1.228 32.876 31.700 -0.086 0.000 1.206 201 E N -0.031 120.132 120.200 -0.062 0.000 2.465 201 E HA -0.038 4.312 4.350 -0.000 0.000 0.260 201 E C 0.462 177.039 176.600 -0.037 0.000 0.980 201 E CA 0.096 56.468 56.400 -0.045 0.000 0.927 201 E CB 0.164 29.839 29.700 -0.042 0.000 0.934 201 E HN 0.263 nan 8.360 nan 0.000 0.459 202 K N 1.546 121.929 120.400 -0.029 0.000 2.513 202 K HA -0.175 4.145 4.320 -0.000 0.000 0.275 202 K C 0.768 177.354 176.600 -0.022 0.000 1.025 202 K CA 1.184 57.457 56.287 -0.023 0.000 1.125 202 K CB -0.199 32.291 32.500 -0.018 0.000 0.843 202 K HN 0.792 nan 8.250 nan 0.000 0.486 203 G N 2.926 111.713 108.800 -0.021 0.000 2.141 203 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 203 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 203 G C -0.327 174.560 174.900 -0.021 0.000 0.982 203 G CA 0.354 45.443 45.100 -0.018 0.000 0.662 203 G HN 0.591 nan 8.290 nan 0.000 0.527 204 K N 0.507 120.891 120.400 -0.028 0.000 2.208 204 K HA 0.487 4.807 4.320 -0.000 0.000 0.247 204 K C 0.354 176.936 176.600 -0.030 0.000 0.953 204 K CA -0.785 55.482 56.287 -0.033 0.000 0.837 204 K CB 1.502 33.972 32.500 -0.051 0.000 1.131 204 K HN 0.376 nan 8.250 nan 0.000 0.431 205 E N 1.935 122.121 120.200 -0.024 0.000 2.408 205 E HA 0.036 4.386 4.350 -0.000 0.000 0.259 205 E C 0.003 176.590 176.600 -0.021 0.000 1.110 205 E CA -0.060 56.331 56.400 -0.014 0.000 0.929 205 E CB 0.479 30.180 29.700 0.001 0.000 0.971 205 E HN 0.281 nan 8.360 nan 0.000 0.438 206 M N 1.695 121.288 119.600 -0.012 0.000 2.245 206 M HA 0.013 4.493 4.480 -0.000 0.000 0.312 206 M C 0.536 176.839 176.300 0.005 0.000 1.070 206 M CA 0.266 55.559 55.300 -0.013 0.000 1.162 206 M CB 0.123 32.720 32.600 -0.005 0.000 1.448 206 M HN 0.208 nan 8.290 nan 0.000 0.446 207 R N 0.744 121.246 120.500 0.004 0.000 2.583 207 R HA 0.418 4.758 4.340 -0.000 0.000 0.268 207 R C -0.270 176.139 176.300 0.183 0.000 1.101 207 R CA -0.318 55.828 56.100 0.077 0.000 1.180 207 R CB -0.107 30.197 30.300 0.006 0.000 1.128 207 R HN 0.574 nan 8.270 nan 0.000 0.568 208 T N 2.321 117.112 114.554 0.395 0.000 2.907 208 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 208 T C -1.664 173.083 174.700 0.079 0.000 1.004 208 T CA -1.471 60.715 62.100 0.145 0.000 1.063 208 T CB 1.400 70.269 68.868 0.002 0.000 0.992 208 T HN 0.224 nan 8.240 nan 0.000 0.483 209 P HA -0.100 nan 4.420 nan 0.000 0.224 209 P C 0.816 178.133 177.300 0.029 0.000 1.142 209 P CA 0.986 64.108 63.100 0.036 0.000 0.778 209 P CB 0.222 31.936 31.700 0.023 0.000 0.764 210 D N -2.494 117.888 120.400 -0.031 0.000 2.240 210 D HA -0.075 4.565 4.640 -0.000 0.000 0.206 210 D C 1.735 178.011 176.300 -0.041 0.000 0.963 210 D CA 0.839 54.800 54.000 -0.066 0.000 0.863 210 D CB -0.275 40.433 40.800 -0.152 0.000 0.973 210 D HN 0.325 nan 8.370 nan 0.000 0.501 211 H N 1.073 120.182 119.070 0.064 0.000 2.423 211 H HA -0.050 4.506 4.556 -0.000 0.000 0.297 211 H C 1.956 177.358 175.328 0.124 0.000 1.075 211 H CA 0.837 56.934 56.048 0.082 0.000 1.342 211 H CB 0.172 29.962 29.762 0.046 0.000 1.395 211 H HN 0.361 nan 8.280 nan 0.000 0.530 212 E N 0.665 120.990 120.200 0.208 0.000 2.051 212 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 212 E C 1.469 178.213 176.600 0.240 0.000 0.991 212 E CA 1.093 57.599 56.400 0.177 0.000 0.799 212 E CB 0.187 29.950 29.700 0.104 0.000 0.748 212 E HN 0.366 nan 8.360 nan 0.000 0.449 213 D N -0.714 119.800 120.400 0.189 0.000 2.277 213 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 213 D C 1.596 178.027 176.300 0.217 0.000 0.962 213 D CA 0.933 55.063 54.000 0.217 0.000 0.865 213 D CB 0.202 41.087 40.800 0.140 0.000 0.939 213 D HN 0.198 nan 8.370 nan 0.000 0.510 214 T N 0.151 114.817 114.554 0.187 0.000 2.985 214 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 214 T C 1.516 176.320 174.700 0.174 0.000 1.076 214 T CA 0.258 62.446 62.100 0.146 0.000 1.135 214 T CB -0.009 68.937 68.868 0.130 0.000 0.890 214 T HN 0.108 nan 8.240 nan 0.000 0.480 215 F N 0.932 120.953 119.950 0.120 0.000 2.123 215 F HA 0.130 4.657 4.527 -0.000 0.000 0.289 215 F C 1.829 177.702 175.800 0.121 0.000 1.099 215 F CA 0.521 58.586 58.000 0.107 0.000 1.234 215 F CB -0.397 38.673 39.000 0.118 0.000 1.034 215 F HN 0.118 nan 8.300 nan 0.000 0.479 216 F N 1.519 121.624 119.950 0.258 0.000 2.192 216 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 216 F C 2.569 178.394 175.800 0.041 0.000 1.079 216 F CA 1.988 60.080 58.000 0.154 0.000 1.303 216 F CB -0.539 38.561 39.000 0.166 0.000 1.024 216 F HN -0.039 nan 8.300 nan 0.000 0.494 217 R N 0.237 120.709 120.500 -0.046 0.000 2.073 217 R HA -0.112 4.227 4.340 -0.000 0.000 0.229 217 R C 1.352 177.512 176.300 -0.233 0.000 1.120 217 R CA 1.614 57.617 56.100 -0.161 0.000 0.967 217 R CB -0.465 29.821 30.300 -0.023 0.000 0.862 217 R HN 0.157 nan 8.270 nan 0.000 0.436 218 D N 0.418 120.686 120.400 -0.220 0.000 2.390 218 D HA -0.061 4.579 4.640 -0.000 0.000 0.235 218 D C 1.285 177.396 176.300 -0.315 0.000 1.040 218 D CA 0.650 54.495 54.000 -0.259 0.000 0.923 218 D CB 0.336 40.969 40.800 -0.279 0.000 0.886 218 D HN 0.366 nan 8.370 nan 0.000 0.532 219 L N -0.991 120.025 121.223 -0.345 0.000 2.600 219 L HA 0.066 4.406 4.340 -0.000 0.000 0.213 219 L C 1.914 178.625 176.870 -0.264 0.000 1.045 219 L CA 0.193 54.854 54.840 -0.298 0.000 0.863 219 L CB 0.461 42.355 42.059 -0.274 0.000 1.189 219 L HN -0.138 nan 8.230 nan 0.000 0.484 220 V N -0.936 118.753 119.914 -0.376 0.000 2.922 220 V HA 0.323 4.443 4.120 -0.000 0.000 0.242 220 V C 1.534 177.555 176.094 -0.123 0.000 1.094 220 V CA 1.123 63.266 62.300 -0.263 0.000 1.106 220 V CB 0.382 31.938 31.823 -0.444 0.000 0.799 220 V HN 0.591 nan 8.190 nan 0.000 0.474 221 G N -0.874 107.788 108.800 -0.230 0.000 2.184 221 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 221 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 221 G C -0.190 174.365 174.900 -0.575 0.000 0.995 221 G CA 0.032 44.920 45.100 -0.353 0.000 0.651 221 G HN 0.446 nan 8.290 nan 0.000 0.511 222 Y N -0.045 120.176 120.300 -0.132 0.000 2.609 222 Y HA 0.778 5.328 4.550 -0.000 0.000 0.342 222 Y C 0.209 176.135 175.900 0.044 0.000 1.058 222 Y CA -0.712 57.368 58.100 -0.033 0.000 1.055 222 Y CB 2.054 40.514 38.460 -0.000 0.000 1.292 222 Y HN 0.139 nan 8.280 nan 0.000 0.476 223 S N 1.523 117.394 115.700 0.285 0.000 2.530 223 S HA 0.433 4.903 4.470 -0.000 0.000 0.322 223 S C 0.042 174.812 174.600 0.282 0.000 1.085 223 S CA -0.478 57.908 58.200 0.311 0.000 1.096 223 S CB 0.392 63.708 63.200 0.192 0.000 0.988 223 S HN 0.766 nan 8.310 nan 0.000 0.466 224 I N 4.327 125.087 120.570 0.317 0.000 3.941 224 I HA 0.342 4.512 4.170 -0.000 0.000 0.321 224 I C 0.867 177.021 176.117 0.062 0.000 1.284 224 I CA 0.765 62.164 61.300 0.165 0.000 1.226 224 I CB -0.251 37.846 38.000 0.161 0.000 1.045 224 I HN 0.934 nan 8.210 nan 0.000 0.420 225 G N 0.704 109.534 108.800 0.050 0.000 2.860 225 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.553 225 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.553 225 G C 0.538 175.432 174.900 -0.009 0.000 1.439 225 G CA 0.042 45.157 45.100 0.025 0.000 0.879 225 G HN 0.361 nan 8.290 nan 0.000 0.545 226 T N -1.492 113.081 114.554 0.031 0.000 2.698 226 T HA -0.026 4.324 4.350 -0.000 0.000 0.260 226 T C 2.562 177.347 174.700 0.142 0.000 1.044 226 T CA 2.175 64.332 62.100 0.094 0.000 1.149 226 T CB -0.272 68.657 68.868 0.102 0.000 0.864 226 T HN 1.386 nan 8.240 nan 0.000 0.419 227 L N 2.338 123.597 121.223 0.061 0.000 2.187 227 L HA 0.180 4.520 4.340 -0.000 0.000 0.213 227 L C 2.502 179.392 176.870 0.033 0.000 1.100 227 L CA 1.870 56.729 54.840 0.032 0.000 0.765 227 L CB -1.159 40.898 42.059 -0.003 0.000 0.904 227 L HN 0.451 nan 8.230 nan 0.000 0.437 228 G N -0.740 108.069 108.800 0.015 0.000 2.394 228 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 228 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 228 G C 1.567 176.429 174.900 -0.063 0.000 1.165 228 G CA 0.723 45.817 45.100 -0.010 0.000 0.784 228 G HN 0.402 nan 8.290 nan 0.000 0.535 229 I N 0.687 121.172 120.570 -0.142 0.000 2.179 229 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 229 I C 2.524 178.411 176.117 -0.383 0.000 1.088 229 I CA 1.606 62.716 61.300 -0.316 0.000 1.357 229 I CB -0.339 37.363 38.000 -0.496 0.000 1.051 229 I HN 0.271 nan 8.210 nan 0.000 0.409 230 H N -0.558 118.349 119.070 -0.271 0.000 2.389 230 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 230 H C 2.249 177.492 175.328 -0.142 0.000 1.081 230 H CA 1.657 57.560 56.048 -0.241 0.000 1.345 230 H CB -0.257 29.384 29.762 -0.202 0.000 1.393 230 H HN 0.224 nan 8.280 nan 0.000 0.520 231 R N 0.246 120.749 120.500 0.005 0.000 2.237 231 R HA -0.061 4.279 4.340 -0.000 0.000 0.219 231 R C 1.589 177.873 176.300 -0.026 0.000 1.080 231 R CA 0.432 56.528 56.100 -0.007 0.000 0.995 231 R CB -0.059 30.239 30.300 -0.002 0.000 0.875 231 R HN 0.268 nan 8.270 nan 0.000 0.462 232 L N -1.055 120.138 121.223 -0.050 0.000 2.202 232 L HA 0.296 4.636 4.340 -0.000 0.000 0.205 232 L C 1.891 178.737 176.870 -0.040 0.000 1.083 232 L CA 1.694 56.513 54.840 -0.035 0.000 0.790 232 L CB -0.488 41.552 42.059 -0.032 0.000 0.942 232 L HN 0.133 nan 8.230 nan 0.000 0.452 233 G N -0.051 108.700 108.800 -0.081 0.000 2.404 233 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 233 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 233 G C 1.506 176.377 174.900 -0.047 0.000 1.174 233 G CA 0.886 45.947 45.100 -0.065 0.000 0.780 233 G HN 0.373 nan 8.290 nan 0.000 0.537 234 L N 0.386 121.583 121.223 -0.043 0.000 2.083 234 L HA 0.055 4.395 4.340 -0.000 0.000 0.209 234 L C 2.372 179.182 176.870 -0.100 0.000 1.083 234 L CA 1.278 56.092 54.840 -0.042 0.000 0.752 234 L CB -0.488 41.571 42.059 0.001 0.000 0.899 234 L HN 0.147 nan 8.230 nan 0.000 0.433 235 L N -0.837 120.334 121.223 -0.086 0.000 2.005 235 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 235 L C 2.506 179.269 176.870 -0.177 0.000 1.072 235 L CA 1.915 56.682 54.840 -0.123 0.000 0.744 235 L CB -0.872 41.153 42.059 -0.056 0.000 0.895 235 L HN 0.349 nan 8.230 nan 0.000 0.433 236 L N -0.822 120.358 121.223 -0.072 0.000 2.012 236 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 236 L C 2.782 179.551 176.870 -0.167 0.000 1.073 236 L CA 1.599 56.434 54.840 -0.008 0.000 0.748 236 L CB -0.689 41.439 42.059 0.114 0.000 0.891 236 L HN 0.300 nan 8.230 nan 0.000 0.431 237 S N -0.040 115.574 115.700 -0.143 0.000 2.348 237 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 237 S C 2.001 176.432 174.600 -0.282 0.000 1.033 237 S CA 1.219 59.315 58.200 -0.174 0.000 1.010 237 S CB -0.245 62.913 63.200 -0.069 0.000 0.891 237 S HN 0.260 nan 8.310 nan 0.000 0.442 238 L N 1.002 122.028 121.223 -0.329 0.000 2.012 238 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 238 L C 2.721 179.339 176.870 -0.421 0.000 1.073 238 L CA 1.479 56.018 54.840 -0.502 0.000 0.748 238 L CB -0.839 40.735 42.059 -0.808 0.000 0.891 238 L HN 0.322 nan 8.230 nan 0.000 0.431 239 S N 0.040 115.427 115.700 -0.521 0.000 2.359 239 S HA -0.278 4.192 4.470 -0.000 0.000 0.222 239 S C 2.210 176.571 174.600 -0.398 0.000 1.038 239 S CA 1.389 59.212 58.200 -0.629 0.000 1.051 239 S CB -0.544 61.714 63.200 -1.569 0.000 0.944 239 S HN 0.529 nan 8.310 nan 0.000 0.433 240 A N 1.404 123.889 122.820 -0.557 0.000 1.881 240 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 240 A C 2.391 179.800 177.584 -0.291 0.000 1.215 240 A CA 2.266 53.975 52.037 -0.546 0.000 0.648 240 A CB -1.334 16.830 19.000 -1.392 0.000 0.832 240 A HN 0.356 nan 8.150 nan 0.000 0.455 241 V N -1.212 118.570 119.914 -0.219 0.000 2.392 241 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 241 V C 2.272 178.449 176.094 0.138 0.000 1.059 241 V CA 2.240 64.591 62.300 0.084 0.000 1.051 241 V CB -1.004 30.909 31.823 0.150 0.000 0.658 241 V HN 0.634 nan 8.190 nan 0.000 0.455 242 F N 0.368 120.311 119.950 -0.011 0.000 2.084 242 F HA -0.164 4.363 4.527 -0.000 0.000 0.296 242 F C 1.966 177.681 175.800 -0.142 0.000 1.111 242 F CA 1.662 59.634 58.000 -0.047 0.000 1.224 242 F CB -0.447 38.484 39.000 -0.116 0.000 0.991 242 F HN 0.140 nan 8.300 nan 0.000 0.471 243 F N 0.643 120.619 119.950 0.042 0.000 2.583 243 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 243 F C 2.380 178.104 175.800 -0.127 0.000 1.131 243 F CA 1.127 59.087 58.000 -0.067 0.000 1.467 243 F CB -0.706 38.347 39.000 0.089 0.000 1.097 243 F HN -0.011 nan 8.300 nan 0.000 0.586 244 S N -0.531 115.200 115.700 0.052 0.000 2.387 244 S HA 0.017 4.487 4.470 -0.000 0.000 0.221 244 S C 2.412 177.016 174.600 0.007 0.000 1.041 244 S CA 0.674 58.919 58.200 0.076 0.000 0.959 244 S CB -0.572 62.738 63.200 0.183 0.000 0.843 244 S HN 0.322 nan 8.310 nan 0.000 0.488 245 A N 1.769 124.548 122.820 -0.068 0.000 1.908 245 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 245 A C 2.133 179.609 177.584 -0.180 0.000 1.181 245 A CA 1.446 53.429 52.037 -0.090 0.000 0.627 245 A CB -0.792 18.124 19.000 -0.139 0.000 0.818 245 A HN 0.397 nan 8.150 nan 0.000 0.445 246 L N 0.038 121.034 121.223 -0.379 0.000 2.017 246 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 246 L C 2.606 179.369 176.870 -0.177 0.000 1.073 246 L CA 2.345 56.965 54.840 -0.365 0.000 0.745 246 L CB -1.071 40.655 42.059 -0.555 0.000 0.894 246 L HN 0.582 nan 8.230 nan 0.000 0.432 247 C N -0.265 118.961 119.300 -0.125 0.000 2.396 247 C HA -0.238 4.222 4.460 -0.000 0.000 0.277 247 C C 2.599 177.561 174.990 -0.047 0.000 1.231 247 C CA 1.652 60.603 59.018 -0.112 0.000 1.775 247 C CB -0.702 27.020 27.740 -0.030 0.000 2.036 247 C HN 0.661 nan 8.230 nan 0.000 0.484 248 M N -0.585 119.044 119.600 0.049 0.000 2.556 248 M HA 0.166 4.646 4.480 -0.000 0.000 0.264 248 M C 1.971 178.330 176.300 0.099 0.000 1.163 248 M CA 0.761 56.145 55.300 0.140 0.000 1.186 248 M CB -1.429 31.301 32.600 0.216 0.000 1.321 248 M HN 0.342 nan 8.290 nan 0.000 0.485 249 I N 2.032 122.630 120.570 0.047 0.000 2.597 249 I HA -0.251 3.919 4.170 -0.000 0.000 0.262 249 I C 2.013 178.143 176.117 0.021 0.000 1.194 249 I CA 1.231 62.551 61.300 0.034 0.000 1.437 249 I CB -0.371 37.610 38.000 -0.031 0.000 1.096 249 I HN 0.350 nan 8.210 nan 0.000 0.451 250 I N -4.151 116.431 120.570 0.020 0.000 3.854 250 I HA 0.128 4.298 4.170 -0.000 0.000 0.312 250 I C 0.488 176.642 176.117 0.062 0.000 1.273 250 I CA 0.069 61.386 61.300 0.028 0.000 1.298 250 I CB -0.633 37.383 38.000 0.027 0.000 1.071 250 I HN -0.125 nan 8.210 nan 0.000 0.428 251 T N 3.219 117.841 114.554 0.113 0.000 2.978 251 T HA 0.461 4.811 4.350 -0.000 0.000 0.278 251 T C 1.014 175.668 174.700 -0.076 0.000 0.945 251 T CA 0.655 62.780 62.100 0.041 0.000 1.070 251 T CB 0.278 69.218 68.868 0.120 0.000 0.948 251 T HN 0.752 nan 8.240 nan 0.000 0.617 252 G N 2.731 111.472 108.800 -0.098 0.000 2.211 252 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.201 252 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.201 252 G C 0.999 176.011 174.900 0.187 0.000 0.997 252 G CA 0.419 45.594 45.100 0.126 0.000 0.652 252 G HN 0.771 nan 8.290 nan 0.000 0.500 253 T N -1.268 113.296 114.554 0.016 0.000 3.038 253 T HA 0.447 4.797 4.350 -0.000 0.000 0.244 253 T C 2.309 177.008 174.700 -0.002 0.000 1.016 253 T CA 1.407 63.557 62.100 0.083 0.000 1.098 253 T CB -0.133 68.763 68.868 0.046 0.000 0.954 253 T HN 1.152 nan 8.240 nan 0.000 0.469 254 I N -4.790 115.623 120.570 -0.262 0.000 4.624 254 I HA 0.518 4.688 4.170 -0.000 0.000 0.327 254 I C 0.345 176.084 176.117 -0.630 0.000 1.295 254 I CA -0.947 60.175 61.300 -0.297 0.000 1.267 254 I CB 0.708 38.661 38.000 -0.078 0.000 1.249 254 I HN 0.180 nan 8.210 nan 0.000 0.440 255 W N 1.788 122.475 121.300 -1.022 0.000 2.587 255 W HA 0.419 5.079 4.660 -0.000 0.000 0.324 255 W C -1.210 174.618 176.519 -1.150 0.000 1.040 255 W CA -0.586 56.135 57.345 -1.041 0.000 1.222 255 W CB 1.999 30.865 29.460 -0.991 0.000 1.381 255 W HN -0.022 nan 8.180 nan 0.000 0.483 256 F N 0.677 120.037 119.950 -0.983 0.000 2.784 256 F HA 0.136 4.663 4.527 -0.000 0.000 0.316 256 F C 0.919 176.297 175.800 -0.703 0.000 1.026 256 F CA -0.208 57.445 58.000 -0.578 0.000 1.188 256 F CB -0.529 38.253 39.000 -0.363 0.000 0.999 256 F HN 0.010 nan 8.300 nan 0.000 0.605 257 D N 0.934 120.642 120.400 -1.152 0.000 2.414 257 D HA 0.089 4.729 4.640 -0.000 0.000 0.251 257 D C 0.197 176.315 176.300 -0.304 0.000 1.252 257 D CA -0.107 53.507 54.000 -0.644 0.000 0.999 257 D CB 0.273 40.720 40.800 -0.589 0.000 1.093 257 D HN 0.115 nan 8.370 nan 0.000 0.515 258 Q N -0.087 119.747 119.800 0.056 0.000 2.271 258 Q HA -0.015 4.325 4.340 -0.000 0.000 0.273 258 Q C 0.591 176.913 176.000 0.537 0.000 1.051 258 Q CA -0.010 55.965 55.803 0.287 0.000 0.901 258 Q CB 0.527 29.409 28.738 0.239 0.000 1.174 258 Q HN 0.521 nan 8.270 nan 0.000 0.385 259 W N 1.890 123.590 121.300 0.668 0.000 2.303 259 W HA -0.267 4.393 4.660 -0.000 0.000 0.287 259 W C 1.953 178.772 176.519 0.500 0.000 1.213 259 W CA 0.747 58.417 57.345 0.542 0.000 1.203 259 W CB -0.161 29.460 29.460 0.268 0.000 1.136 259 W HN 0.530 nan 8.180 nan 0.000 0.547 260 V N 0.621 120.849 119.914 0.524 0.000 2.490 260 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 260 V C 1.745 178.028 176.094 0.315 0.000 1.061 260 V CA 2.326 64.660 62.300 0.057 0.000 1.064 260 V CB -0.468 31.092 31.823 -0.437 0.000 0.670 260 V HN 0.047 nan 8.190 nan 0.000 0.461 261 D N -1.228 119.406 120.400 0.389 0.000 2.218 261 D HA -0.211 4.429 4.640 -0.000 0.000 0.204 261 D C 1.607 178.174 176.300 0.444 0.000 0.976 261 D CA 1.298 55.528 54.000 0.384 0.000 0.853 261 D CB -0.249 40.787 40.800 0.394 0.000 0.939 261 D HN 0.771 nan 8.370 nan 0.000 0.481 262 W N 0.590 122.041 121.300 0.251 0.000 2.342 262 W HA -0.202 4.458 4.660 -0.000 0.000 0.297 262 W C 1.375 177.958 176.519 0.107 0.000 1.213 262 W CA 1.072 58.342 57.345 -0.125 0.000 1.251 262 W CB -0.642 28.462 29.460 -0.594 0.000 1.136 262 W HN -0.019 nan 8.180 nan 0.000 0.526 263 W N 0.748 122.213 121.300 0.275 0.000 2.611 263 W HA -0.130 4.530 4.660 -0.000 0.000 0.251 263 W C 2.316 178.754 176.519 -0.135 0.000 1.265 263 W CA 0.749 58.123 57.345 0.048 0.000 1.295 263 W CB -0.841 28.702 29.460 0.138 0.000 1.129 263 W HN -0.092 nan 8.180 nan 0.000 0.630 264 Q N 0.453 120.337 119.800 0.140 0.000 2.181 264 Q HA -0.223 4.117 4.340 -0.000 0.000 0.205 264 Q C 2.164 178.154 176.000 -0.018 0.000 0.980 264 Q CA 1.868 57.712 55.803 0.068 0.000 0.862 264 Q CB -1.288 27.511 28.738 0.101 0.000 0.905 264 Q HN 0.705 nan 8.270 nan 0.000 0.429 265 W N -0.307 120.899 121.300 -0.156 0.000 2.321 265 W HA -0.235 4.425 4.660 -0.000 0.000 0.306 265 W C 1.656 178.141 176.519 -0.056 0.000 1.217 265 W CA 0.816 58.049 57.345 -0.186 0.000 1.257 265 W CB -1.518 27.712 29.460 -0.383 0.000 1.145 265 W HN 0.272 nan 8.180 nan 0.000 0.509 266 W N 2.256 122.716 121.300 -1.401 0.000 2.381 266 W HA -0.164 4.496 4.660 -0.000 0.000 0.301 266 W C 2.179 178.536 176.519 -0.271 0.000 1.205 266 W CA 2.438 59.094 57.345 -1.148 0.000 1.285 266 W CB -0.613 28.171 29.460 -1.128 0.000 1.133 266 W HN -0.222 nan 8.180 nan 0.000 0.521 267 V N 1.686 121.559 119.914 -0.069 0.000 2.307 267 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 267 V C 2.123 178.231 176.094 0.023 0.000 1.045 267 V CA 1.730 64.025 62.300 -0.007 0.000 1.024 267 V CB -0.870 30.952 31.823 -0.002 0.000 0.651 267 V HN -0.070 nan 8.190 nan 0.000 0.449 268 K N 0.589 120.948 120.400 -0.068 0.000 2.632 268 K HA 0.156 4.475 4.320 -0.000 0.000 0.196 268 K C 0.353 176.785 176.600 -0.280 0.000 1.023 268 K CA 0.086 56.309 56.287 -0.107 0.000 1.098 268 K CB -0.761 31.704 32.500 -0.057 0.000 0.862 268 K HN 0.409 nan 8.250 nan 0.000 0.504 269 L N 1.694 122.586 121.223 -0.551 0.000 2.453 269 L HA -0.005 4.335 4.340 -0.000 0.000 0.272 269 L C -1.143 175.070 176.870 -1.095 0.000 1.182 269 L CA -1.285 52.859 54.840 -1.160 0.000 0.858 269 L CB 0.198 40.896 42.059 -2.269 0.000 1.120 269 L HN -0.086 nan 8.230 nan 0.000 0.474 270 P HA -0.229 nan 4.420 nan 0.000 0.217 270 P C 0.922 178.068 177.300 -0.257 0.000 1.158 270 P CA 1.654 64.550 63.100 -0.340 0.000 0.887 270 P CB -0.080 31.556 31.700 -0.106 0.000 0.792 271 W N -1.809 119.281 121.300 -0.349 0.000 2.982 271 W HA 0.088 4.748 4.660 -0.000 0.000 0.239 271 W C 0.391 176.872 176.519 -0.063 0.000 1.303 271 W CA -0.157 57.035 57.345 -0.255 0.000 1.448 271 W CB -1.396 27.867 29.460 -0.327 0.000 1.133 271 W HN 0.257 nan 8.180 nan 0.000 0.698 272 W N -2.861 118.297 121.300 -0.236 0.000 0.835 272 W HA 0.486 5.146 4.660 -0.000 0.000 0.145 272 W C 1.493 177.889 176.519 -0.204 0.000 0.644 272 W CA -0.744 56.496 57.345 -0.175 0.000 0.493 272 W CB -1.159 28.196 29.460 -0.174 0.000 0.709 272 W HN -0.127 nan 8.180 nan 0.000 0.404 273 A N 1.835 124.774 122.820 0.198 0.000 1.986 273 A HA -0.205 4.114 4.320 -0.000 0.000 0.220 273 A C 1.660 179.265 177.584 0.035 0.000 1.171 273 A CA 2.194 54.285 52.037 0.089 0.000 0.640 273 A CB -0.698 18.275 19.000 -0.045 0.000 0.811 273 A HN 0.378 nan 8.150 nan 0.000 0.451 274 N N -0.574 118.145 118.700 0.031 0.000 2.280 274 N HA 0.199 4.939 4.740 -0.000 0.000 0.192 274 N C -0.166 175.361 175.510 0.029 0.000 1.109 274 N CA 0.027 53.089 53.050 0.020 0.000 0.855 274 N CB 0.286 38.780 38.487 0.012 0.000 0.974 274 N HN 0.458 nan 8.380 nan 0.000 0.482 275 I N 2.809 123.407 120.570 0.047 0.000 2.533 275 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 275 I C -1.900 174.224 176.117 0.012 0.000 1.109 275 I CA -1.344 59.980 61.300 0.040 0.000 1.412 275 I CB 0.426 38.465 38.000 0.064 0.000 1.396 275 I HN -0.272 nan 8.210 nan 0.000 0.543 276 P HA 0.364 nan 4.420 nan 0.000 0.271 276 P C 0.218 177.514 177.300 -0.007 0.000 1.218 276 P CA 0.217 63.317 63.100 0.000 0.000 0.780 276 P CB 0.922 32.625 31.700 0.004 0.000 0.901 277 G N 0.503 109.296 108.800 -0.013 0.000 2.447 277 G HA2 0.401 4.361 3.960 -0.000 0.000 0.220 277 G HA3 0.401 4.361 3.960 -0.000 0.000 0.220 277 G C 0.093 174.975 174.900 -0.031 0.000 1.261 277 G CA 0.101 45.190 45.100 -0.018 0.000 1.000 277 G HN 0.957 nan 8.290 nan 0.000 0.515 278 G N -1.364 107.414 108.800 -0.036 0.000 2.598 278 G HA2 0.013 3.973 3.960 -0.000 0.000 0.269 278 G HA3 0.013 3.973 3.960 -0.000 0.000 0.269 278 G C 0.981 175.856 174.900 -0.042 0.000 1.289 278 G CA 0.886 45.957 45.100 -0.049 0.000 0.926 278 G HN 1.540 nan 8.290 nan 0.000 0.567 279 I N 0.894 121.434 120.570 -0.050 0.000 2.556 279 I HA 0.038 4.208 4.170 -0.000 0.000 0.251 279 I C 1.928 178.025 176.117 -0.034 0.000 1.105 279 I CA 1.063 62.340 61.300 -0.038 0.000 1.436 279 I CB -0.997 36.980 38.000 -0.039 0.000 1.139 279 I HN 0.470 nan 8.210 nan 0.000 0.438 280 N N 1.604 120.276 118.700 -0.047 0.000 2.375 280 N HA 0.165 4.905 4.740 -0.000 0.000 0.220 280 N C 0.574 176.064 175.510 -0.033 0.000 1.170 280 N CA 0.158 53.186 53.050 -0.037 0.000 0.833 280 N CB 0.877 39.336 38.487 -0.047 0.000 1.069 280 N HN 0.303 nan 8.380 nan 0.000 0.479 281 G N 0.000 108.782 108.800 -0.029 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925