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 2wp6_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKAFDLVVIG AGSGGLEAGW NAATLYGKRV AVVDVQTSHG PPFYAALGGT DATA SEQUENCE cVNVGcVPKK LMVTGAQYMD HLRESAGFGW EFDGSSVKAN WKKLIAAKNE DATA SEQUENCE AVLDINKSYE GMFNDTEGLD FFLGWGSLES KNVVVVRETA DPKSAVKERL DATA SEQUENCE QADHILLATG SWPQMPAIPG IEHCISSNEA FYLPEPPRRV LTVGGGFISV DATA SEQUENCE EFAGIFNAYK PPGGKVTLCY RNNLILRGFD ETIREEVTKQ LTANGIEIMT DATA SEQUENCE NENPAKVSLN TDGSKHVTFE SGKTLDVDVV MMAIGRIPRT NDLQLGNVGV DATA SEQUENCE KLTPKGGVQV DEFSRTNVPN IYAIGDITDR LMLTPVAINE GAALVDTVFG DATA SEQUENCE NKPRKTDHTR VASAVFSIPP IGTCGLIEEV AAKEFEKVAV YMSSFTPLMH DATA SEQUENCE NISGSKYKKF VAKIVTNHSD GTVLGVHLLG DGAPEIIQAV GVCLRLNAKI DATA SEQUENCE SDFYNTIGVH PTSAEELCSM RTPSYYYVKG EKMEKLPD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.425 174.600 -0.292 0.000 1.055 2 S CA 0.000 58.091 58.200 -0.182 0.000 1.107 2 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 3 K N 2.737 123.064 120.400 -0.122 0.000 2.569 3 K HA 0.507 4.835 4.320 0.012 0.000 0.193 3 K C 0.144 176.743 176.600 -0.003 0.000 1.026 3 K CA 0.551 56.839 56.287 0.001 0.000 1.093 3 K CB -0.204 32.316 32.500 0.033 0.000 0.849 3 K HN 0.475 nan 8.250 nan 0.000 0.509 4 A N 0.287 122.976 122.820 -0.217 0.000 2.330 4 A HA 0.751 5.078 4.320 0.012 0.000 0.327 4 A C -0.941 176.416 177.584 -0.378 0.000 1.155 4 A CA -0.537 51.428 52.037 -0.120 0.000 0.803 4 A CB 0.557 19.519 19.000 -0.065 0.000 1.208 4 A HN 0.104 nan 8.150 nan 0.000 0.477 5 F N 0.279 120.271 119.950 0.070 0.000 2.588 5 F HA 0.328 4.862 4.527 0.012 0.000 0.314 5 F C 0.791 176.661 175.800 0.117 0.000 1.069 5 F CA -0.662 57.393 58.000 0.091 0.000 0.931 5 F CB 2.099 41.167 39.000 0.113 0.000 1.260 5 F HN 0.648 nan 8.300 nan 0.000 0.465 6 D N 0.799 121.371 120.400 0.286 0.000 2.178 6 D HA -0.057 4.590 4.640 0.012 0.000 0.201 6 D C 0.016 176.574 176.300 0.431 0.000 0.980 6 D CA 1.668 55.846 54.000 0.296 0.000 0.842 6 D CB 0.396 41.257 40.800 0.101 0.000 0.948 6 D HN 0.140 nan 8.370 nan 0.000 0.472 7 L N 0.159 121.595 121.223 0.355 0.000 2.493 7 L HA 0.300 4.647 4.340 0.012 0.000 0.265 7 L C -1.533 175.468 176.870 0.219 0.000 0.954 7 L CA -0.664 54.381 54.840 0.341 0.000 0.844 7 L CB 2.499 44.734 42.059 0.292 0.000 1.302 7 L HN -0.361 nan 8.230 nan 0.000 0.405 8 V N 5.233 125.258 119.914 0.186 0.000 2.409 8 V HA 0.569 4.697 4.120 0.012 0.000 0.291 8 V C -0.550 175.607 176.094 0.104 0.000 1.020 8 V CA -0.706 61.637 62.300 0.072 0.000 0.848 8 V CB 1.843 33.678 31.823 0.019 0.000 0.990 8 V HN 0.500 nan 8.190 nan 0.000 0.430 9 V N 6.291 126.256 119.914 0.084 0.000 2.347 9 V HA 0.445 4.572 4.120 0.012 0.000 0.280 9 V C 0.062 176.197 176.094 0.068 0.000 1.021 9 V CA -0.407 61.956 62.300 0.105 0.000 0.847 9 V CB 1.454 33.358 31.823 0.134 0.000 0.990 9 V HN 0.675 nan 8.190 nan 0.000 0.444 10 I N 4.458 125.065 120.570 0.062 0.000 2.291 10 I HA 0.659 4.836 4.170 0.012 0.000 0.292 10 I C 0.834 176.981 176.117 0.050 0.000 1.064 10 I CA -0.021 61.299 61.300 0.033 0.000 1.269 10 I CB 0.688 38.703 38.000 0.024 0.000 1.418 10 I HN 0.863 nan 8.210 nan 0.000 0.485 11 G N 4.530 113.355 108.800 0.042 0.000 3.353 11 G HA2 0.109 4.077 3.960 0.012 0.000 0.682 11 G HA3 0.109 4.077 3.960 0.012 0.000 0.682 11 G C -0.265 174.705 174.900 0.116 0.000 1.192 11 G CA -0.443 44.695 45.100 0.063 0.000 1.111 11 G HN 0.953 nan 8.290 nan 0.000 0.493 12 A N 1.642 124.552 122.820 0.150 0.000 3.118 12 A HA 0.745 5.073 4.320 0.012 0.000 0.256 12 A C 1.306 178.992 177.584 0.171 0.000 1.667 12 A CA 1.190 53.354 52.037 0.212 0.000 1.338 12 A CB -0.294 18.897 19.000 0.318 0.000 1.127 12 A HN 2.003 nan 8.150 nan 0.000 0.634 13 G N -0.925 107.958 108.800 0.138 0.000 3.107 13 G HA2 0.419 4.387 3.960 0.012 0.000 0.232 13 G HA3 0.419 4.387 3.960 0.012 0.000 0.232 13 G C 1.007 175.964 174.900 0.095 0.000 1.339 13 G CA 0.427 45.602 45.100 0.125 0.000 1.033 13 G HN 0.240 nan 8.290 nan 0.000 0.567 14 S N -0.361 115.395 115.700 0.093 0.000 2.369 14 S HA -0.158 4.319 4.470 0.012 0.000 0.225 14 S C 2.404 177.039 174.600 0.057 0.000 1.043 14 S CA 2.103 60.343 58.200 0.067 0.000 1.074 14 S CB -0.718 62.527 63.200 0.075 0.000 0.962 14 S HN 0.806 nan 8.310 nan 0.000 0.433 15 G N 0.564 109.410 108.800 0.077 0.000 2.395 15 G HA2 0.099 4.066 3.960 0.012 0.000 0.214 15 G HA3 0.099 4.066 3.960 0.012 0.000 0.214 15 G C 1.449 176.400 174.900 0.085 0.000 1.177 15 G CA 0.775 45.921 45.100 0.078 0.000 0.794 15 G HN 0.568 nan 8.290 nan 0.000 0.532 16 G N 0.867 109.726 108.800 0.098 0.000 2.418 16 G HA2 -0.135 3.833 3.960 0.012 0.000 0.217 16 G HA3 -0.135 3.833 3.960 0.012 0.000 0.217 16 G C 1.767 176.734 174.900 0.112 0.000 1.158 16 G CA 0.585 45.754 45.100 0.114 0.000 0.771 16 G HN 0.388 nan 8.290 nan 0.000 0.545 17 L N -0.071 121.202 121.223 0.084 0.000 2.156 17 L HA 0.019 4.366 4.340 0.012 0.000 0.208 17 L C 2.752 179.636 176.870 0.024 0.000 1.095 17 L CA 1.112 55.977 54.840 0.041 0.000 0.770 17 L CB -0.217 41.809 42.059 -0.055 0.000 0.914 17 L HN 0.254 nan 8.230 nan 0.000 0.439 18 E N 0.733 120.946 120.200 0.022 0.000 2.051 18 E HA -0.205 4.152 4.350 0.012 0.000 0.192 18 E C 2.140 178.811 176.600 0.119 0.000 0.991 18 E CA 1.659 58.086 56.400 0.045 0.000 0.799 18 E CB -0.064 29.655 29.700 0.031 0.000 0.748 18 E HN 0.356 nan 8.360 nan 0.000 0.449 19 A N 0.150 123.036 122.820 0.110 0.000 1.877 19 A HA -0.034 4.294 4.320 0.012 0.000 0.216 19 A C 2.499 180.161 177.584 0.131 0.000 1.186 19 A CA 1.788 53.899 52.037 0.124 0.000 0.620 19 A CB -1.397 17.672 19.000 0.114 0.000 0.822 19 A HN 0.420 nan 8.150 nan 0.000 0.443 20 G N -1.443 107.435 108.800 0.129 0.000 2.442 20 G HA2 -0.301 3.666 3.960 0.012 0.000 0.219 20 G HA3 -0.301 3.666 3.960 0.012 0.000 0.219 20 G C 1.516 176.473 174.900 0.095 0.000 1.141 20 G CA 1.043 46.212 45.100 0.115 0.000 0.763 20 G HN 0.687 nan 8.290 nan 0.000 0.554 21 W N 1.461 122.706 121.300 -0.092 0.000 2.453 21 W HA 0.007 4.674 4.660 0.013 0.000 0.289 21 W C 1.762 178.241 176.519 -0.066 0.000 1.215 21 W CA 0.915 58.184 57.345 -0.127 0.000 1.297 21 W CB -0.218 29.136 29.460 -0.176 0.000 1.113 21 W HN 0.152 nan 8.180 nan 0.000 0.551 22 N N 1.139 119.956 118.700 0.195 0.000 2.244 22 N HA -0.118 4.630 4.740 0.012 0.000 0.183 22 N C 1.895 177.468 175.510 0.104 0.000 1.016 22 N CA 2.169 55.301 53.050 0.137 0.000 0.866 22 N CB -0.822 37.797 38.487 0.221 0.000 0.980 22 N HN 0.181 nan 8.380 nan 0.000 0.430 23 A N 0.518 123.373 122.820 0.058 0.000 1.872 23 A HA 0.184 4.511 4.320 0.012 0.000 0.214 23 A C 2.263 179.774 177.584 -0.121 0.000 1.187 23 A CA 1.596 53.609 52.037 -0.039 0.000 0.614 23 A CB -0.824 18.061 19.000 -0.193 0.000 0.826 23 A HN 0.272 nan 8.150 nan 0.000 0.442 24 A N -0.492 122.228 122.820 -0.167 0.000 1.930 24 A HA -0.028 4.300 4.320 0.012 0.000 0.217 24 A C 2.356 179.758 177.584 -0.303 0.000 1.175 24 A CA 2.407 54.316 52.037 -0.214 0.000 0.627 24 A CB -0.929 17.945 19.000 -0.210 0.000 0.815 24 A HN 0.705 nan 8.150 nan 0.000 0.443 25 T N -3.124 111.162 114.554 -0.446 0.000 3.039 25 T HA 0.246 4.603 4.350 0.012 0.000 0.250 25 T C 1.518 175.998 174.700 -0.366 0.000 1.052 25 T CA 0.769 62.552 62.100 -0.528 0.000 1.125 25 T CB -0.239 68.064 68.868 -0.941 0.000 0.908 25 T HN 0.228 nan 8.240 nan 0.000 0.473 26 L N -1.443 119.579 121.223 -0.336 0.000 2.554 26 L HA 0.391 4.739 4.340 0.012 0.000 0.225 26 L C 1.074 177.543 176.870 -0.669 0.000 1.104 26 L CA 0.363 54.924 54.840 -0.465 0.000 0.866 26 L CB 0.033 41.787 42.059 -0.507 0.000 1.047 26 L HN 0.200 nan 8.230 nan 0.000 0.468 27 Y N -0.900 119.314 120.300 -0.142 0.000 2.610 27 Y HA 0.355 4.912 4.550 0.012 0.000 0.254 27 Y C 1.677 177.490 175.900 -0.146 0.000 1.110 27 Y CA -0.002 58.023 58.100 -0.125 0.000 1.238 27 Y CB 0.743 39.127 38.460 -0.126 0.000 1.322 27 Y HN 0.071 nan 8.280 nan 0.000 0.547 28 G N 0.923 109.687 108.800 -0.059 0.000 2.168 28 G HA2 -0.272 3.696 3.960 0.012 0.000 0.257 28 G HA3 -0.272 3.696 3.960 0.012 0.000 0.257 28 G C 0.148 174.997 174.900 -0.084 0.000 0.997 28 G CA 0.041 45.095 45.100 -0.075 0.000 0.708 28 G HN 0.049 nan 8.290 nan 0.000 0.520 29 K N -0.034 120.282 120.400 -0.141 0.000 2.202 29 K HA 0.363 4.691 4.320 0.012 0.000 0.264 29 K C 0.801 177.350 176.600 -0.085 0.000 1.010 29 K CA -0.545 55.631 56.287 -0.186 0.000 0.940 29 K CB 0.740 32.949 32.500 -0.486 0.000 0.983 29 K HN 0.321 nan 8.250 nan 0.000 0.475 30 R N 1.048 121.545 120.500 -0.006 0.000 2.265 30 R HA 0.305 4.652 4.340 0.012 0.000 0.314 30 R C -0.733 175.739 176.300 0.287 0.000 1.053 30 R CA -0.399 55.773 56.100 0.118 0.000 0.931 30 R CB 0.763 31.101 30.300 0.064 0.000 1.024 30 R HN 0.216 nan 8.270 nan 0.000 0.457 31 V N 2.658 122.768 119.914 0.327 0.000 2.588 31 V HA 0.568 4.695 4.120 0.012 0.000 0.304 31 V C -0.457 175.731 176.094 0.156 0.000 1.042 31 V CA -0.920 61.522 62.300 0.237 0.000 0.877 31 V CB 1.828 33.712 31.823 0.103 0.000 0.996 31 V HN 0.883 nan 8.190 nan 0.000 0.425 32 A N 4.307 127.033 122.820 -0.156 0.000 2.330 32 A HA 0.922 5.249 4.320 0.012 0.000 0.327 32 A C -0.892 176.674 177.584 -0.030 0.000 1.155 32 A CA -0.561 51.285 52.037 -0.319 0.000 0.803 32 A CB 1.568 19.962 19.000 -1.011 0.000 1.208 32 A HN 0.741 nan 8.150 nan 0.000 0.477 33 V N 2.541 122.506 119.914 0.086 0.000 2.588 33 V HA 0.527 4.654 4.120 0.012 0.000 0.304 33 V C -0.454 175.629 176.094 -0.018 0.000 1.042 33 V CA -0.594 61.785 62.300 0.132 0.000 0.877 33 V CB 1.648 33.690 31.823 0.365 0.000 0.996 33 V HN 0.664 nan 8.190 nan 0.000 0.425 34 V N 3.466 123.352 119.914 -0.047 0.000 2.495 34 V HA 0.661 4.788 4.120 0.012 0.000 0.298 34 V C -0.606 175.406 176.094 -0.136 0.000 1.031 34 V CA -0.270 61.918 62.300 -0.187 0.000 0.871 34 V CB 1.833 33.575 31.823 -0.136 0.000 0.988 34 V HN 0.970 nan 8.190 nan 0.000 0.432 35 D N 1.470 121.736 120.400 -0.222 0.000 2.583 35 D HA 0.298 4.946 4.640 0.012 0.000 0.248 35 D C 0.464 176.625 176.300 -0.232 0.000 1.209 35 D CA -0.306 53.633 54.000 -0.102 0.000 0.848 35 D CB 2.931 43.853 40.800 0.204 0.000 1.431 35 D HN 0.384 nan 8.370 nan 0.000 0.436 36 V N -0.412 119.273 119.914 -0.382 0.000 3.306 36 V HA 0.255 4.382 4.120 0.012 0.000 0.264 36 V C 0.473 176.514 176.094 -0.087 0.000 1.149 36 V CA 1.000 62.951 62.300 -0.582 0.000 1.143 36 V CB -0.100 30.925 31.823 -1.329 0.000 0.767 36 V HN 0.464 nan 8.190 nan 0.000 0.476 37 Q N -0.579 119.260 119.800 0.064 0.000 2.426 37 Q HA 0.350 4.697 4.340 0.012 0.000 0.278 37 Q C 0.440 176.522 176.000 0.135 0.000 1.007 37 Q CA 0.383 56.270 55.803 0.140 0.000 0.850 37 Q CB 2.203 31.043 28.738 0.170 0.000 1.427 37 Q HN 0.417 nan 8.270 nan 0.000 0.391 38 T N -2.245 112.359 114.554 0.083 0.000 3.057 38 T HA 0.196 4.553 4.350 0.012 0.000 0.254 38 T C 0.663 175.341 174.700 -0.036 0.000 1.094 38 T CA 0.780 62.873 62.100 -0.012 0.000 1.088 38 T CB 0.093 68.945 68.868 -0.027 0.000 0.934 38 T HN 0.468 nan 8.240 nan 0.000 0.497 39 S N 0.785 116.479 115.700 -0.011 0.000 2.685 39 S HA 0.535 5.012 4.470 0.012 0.000 0.282 39 S C -0.588 174.012 174.600 0.002 0.000 1.159 39 S CA -1.118 57.084 58.200 0.002 0.000 0.833 39 S CB 0.841 64.025 63.200 -0.026 0.000 1.151 39 S HN 0.710 nan 8.310 nan 0.000 0.485 40 H N -0.659 118.415 119.070 0.006 0.000 2.690 40 H HA 0.689 5.253 4.556 0.012 0.000 0.365 40 H C 0.665 175.984 175.328 -0.015 0.000 1.142 40 H CA 0.363 56.439 56.048 0.047 0.000 1.417 40 H CB 0.012 29.828 29.762 0.090 0.000 1.446 40 H HN 1.541 nan 8.280 nan 0.000 0.599 41 G N 1.060 109.822 108.800 -0.064 0.000 2.384 41 G HA2 -0.043 3.924 3.960 0.012 0.000 0.668 41 G HA3 -0.043 3.924 3.960 0.012 0.000 0.668 41 G C -3.074 171.374 174.900 -0.753 0.000 1.280 41 G CA -0.844 43.941 45.100 -0.526 0.000 0.992 41 G HN 0.759 nan 8.290 nan 0.000 0.512 42 P HA 0.195 nan 4.420 nan 0.000 0.267 42 P C -1.550 175.357 177.300 -0.656 0.000 1.200 42 P CA -0.631 61.862 63.100 -1.011 0.000 0.772 42 P CB 0.392 31.699 31.700 -0.654 0.000 0.855 43 P HA 0.019 nan 4.420 nan 0.000 0.224 43 P C 0.605 177.591 177.300 -0.522 0.000 1.157 43 P CA 1.303 63.980 63.100 -0.705 0.000 0.799 43 P CB 0.040 31.217 31.700 -0.872 0.000 0.809 44 F N -2.682 117.191 119.950 -0.129 0.000 2.721 44 F HA 0.211 4.745 4.527 0.012 0.000 0.301 44 F C 1.326 177.338 175.800 0.353 0.000 1.096 44 F CA -0.752 57.354 58.000 0.176 0.000 1.308 44 F CB -0.759 38.339 39.000 0.163 0.000 1.086 44 F HN -0.238 nan 8.300 nan 0.000 0.587 45 Y N -1.198 119.289 120.300 0.311 0.000 2.736 45 Y HA -0.402 4.155 4.550 0.013 0.000 0.479 45 Y C 1.666 177.725 175.900 0.265 0.000 1.110 45 Y CA 0.199 58.460 58.100 0.268 0.000 2.900 45 Y CB -1.993 36.648 38.460 0.301 0.000 1.048 45 Y HN 0.015 nan 8.280 nan 0.000 0.588 46 A N 1.883 124.995 122.820 0.487 0.000 2.406 46 A HA 0.679 5.006 4.320 0.012 0.000 0.243 46 A C 0.577 178.309 177.584 0.246 0.000 1.082 46 A CA 0.893 53.128 52.037 0.329 0.000 0.786 46 A CB 0.220 19.430 19.000 0.351 0.000 1.029 46 A HN 1.551 nan 8.150 nan 0.000 0.495 47 A N -0.020 122.907 122.820 0.178 0.000 2.552 47 A HA 0.541 4.869 4.320 0.012 0.000 0.308 47 A C -0.692 176.969 177.584 0.129 0.000 1.114 47 A CA -0.317 51.801 52.037 0.134 0.000 0.610 47 A CB -0.333 18.739 19.000 0.120 0.000 1.402 47 A HN 2.129 nan 8.150 nan 0.000 0.563 48 L N 0.964 122.248 121.223 0.102 0.000 2.601 48 L HA 0.421 4.769 4.340 0.012 0.000 0.277 48 L C 1.232 178.206 176.870 0.173 0.000 1.219 48 L CA 2.869 57.760 54.840 0.086 0.000 0.915 48 L CB -0.086 41.886 42.059 -0.145 0.000 1.160 48 L HN 2.320 nan 8.230 nan 0.000 0.494 49 G N 1.906 110.864 108.800 0.263 0.000 2.376 49 G HA2 0.171 4.139 3.960 0.012 0.000 0.208 49 G HA3 0.171 4.139 3.960 0.012 0.000 0.208 49 G C 1.186 176.210 174.900 0.207 0.000 1.032 49 G CA 0.124 45.424 45.100 0.333 0.000 0.641 49 G HN 2.226 nan 8.290 nan 0.000 0.503 50 G N -1.586 107.314 108.800 0.167 0.000 2.627 50 G HA2 0.182 4.149 3.960 0.012 0.000 0.214 50 G HA3 0.182 4.149 3.960 0.012 0.000 0.214 50 G C 0.648 175.633 174.900 0.142 0.000 1.331 50 G CA 0.759 45.950 45.100 0.150 0.000 0.891 50 G HN 1.229 nan 8.290 nan 0.000 0.539 51 T N -0.479 114.164 114.554 0.147 0.000 2.812 51 T HA -0.108 4.249 4.350 0.012 0.000 0.264 51 T C 2.454 177.207 174.700 0.089 0.000 1.042 51 T CA 2.389 64.575 62.100 0.143 0.000 1.140 51 T CB -0.504 68.468 68.868 0.174 0.000 0.870 51 T HN 1.044 nan 8.240 nan 0.000 0.445 52 c N 1.182 119.836 118.600 0.091 0.000 2.432 52 c HA -0.041 4.536 4.570 0.012 0.000 0.277 52 c C 2.742 176.832 174.090 0.001 0.000 1.249 52 c CA 0.581 56.947 56.329 0.062 0.000 1.725 52 c CB -1.194 41.360 42.510 0.074 0.000 2.028 52 c HN 0.353 nan 8.230 nan 0.000 0.477 53 V N 1.713 121.636 119.914 0.016 0.000 2.358 53 V HA -0.139 3.988 4.120 0.012 0.000 0.246 53 V C 2.282 178.317 176.094 -0.098 0.000 1.047 53 V CA 2.312 64.590 62.300 -0.036 0.000 1.035 53 V CB -0.625 31.206 31.823 0.013 0.000 0.658 53 V HN 0.600 nan 8.190 nan 0.000 0.452 54 N N -0.002 118.668 118.700 -0.050 0.000 2.439 54 N HA 0.028 4.775 4.740 0.012 0.000 0.176 54 N C 0.759 176.144 175.510 -0.209 0.000 1.029 54 N CA 1.536 54.556 53.050 -0.050 0.000 0.886 54 N CB 1.141 39.694 38.487 0.110 0.000 1.057 54 N HN 0.511 nan 8.380 nan 0.000 0.437 55 V N -2.758 117.012 119.914 -0.239 0.000 3.301 55 V HA 0.722 4.849 4.120 0.012 0.000 0.477 55 V C 0.149 176.093 176.094 -0.251 0.000 1.564 55 V CA -0.447 61.515 62.300 -0.564 0.000 1.946 55 V CB 0.598 32.387 31.823 -0.056 0.000 1.281 55 V HN 0.185 nan 8.190 nan 0.000 0.655 56 G N 0.008 108.689 108.800 -0.198 0.000 3.159 56 G HA2 0.246 4.214 3.960 0.012 0.000 0.150 56 G HA3 0.246 4.214 3.960 0.012 0.000 0.150 56 G C 0.826 175.782 174.900 0.094 0.000 1.193 56 G CA 0.656 45.821 45.100 0.109 0.000 1.177 56 G HN 0.407 nan 8.290 nan 0.000 0.635 57 c N 0.296 118.948 118.600 0.087 0.000 2.401 57 c HA 0.030 4.607 4.570 0.012 0.000 0.276 57 c C 2.777 176.832 174.090 -0.057 0.000 1.233 57 c CA 1.064 57.419 56.329 0.044 0.000 1.753 57 c CB -1.491 41.045 42.510 0.045 0.000 2.029 57 c HN 0.262 nan 8.230 nan 0.000 0.478 58 V N 2.749 122.614 119.914 -0.082 0.000 2.255 58 V HA -0.096 4.031 4.120 0.012 0.000 0.243 58 V C 0.306 176.304 176.094 -0.161 0.000 1.038 58 V CA 2.482 64.704 62.300 -0.129 0.000 1.008 58 V CB -1.864 29.883 31.823 -0.127 0.000 0.645 58 V HN 0.333 nan 8.190 nan 0.000 0.449 59 P HA -0.188 nan 4.420 nan 0.000 0.218 59 P C 1.337 178.605 177.300 -0.053 0.000 1.149 59 P CA 1.688 64.672 63.100 -0.194 0.000 0.817 59 P CB -0.044 31.418 31.700 -0.397 0.000 0.785 60 K N 1.071 121.491 120.400 0.033 0.000 2.103 60 K HA -0.127 4.201 4.320 0.012 0.000 0.204 60 K C 2.185 178.672 176.600 -0.188 0.000 1.052 60 K CA 1.502 57.769 56.287 -0.034 0.000 0.945 60 K CB -0.892 31.612 32.500 0.006 0.000 0.722 60 K HN -0.116 nan 8.250 nan 0.000 0.443 61 K N 1.157 121.413 120.400 -0.240 0.000 2.063 61 K HA -0.027 4.300 4.320 0.012 0.000 0.208 61 K C 1.897 178.349 176.600 -0.246 0.000 1.048 61 K CA 1.503 57.562 56.287 -0.380 0.000 0.928 61 K CB -0.336 31.864 32.500 -0.500 0.000 0.713 61 K HN 0.282 nan 8.250 nan 0.000 0.442 62 L N -0.150 120.962 121.223 -0.186 0.000 2.046 62 L HA -0.167 4.180 4.340 0.012 0.000 0.208 62 L C 2.556 179.357 176.870 -0.114 0.000 1.077 62 L CA 1.514 56.273 54.840 -0.135 0.000 0.747 62 L CB -0.369 41.605 42.059 -0.140 0.000 0.896 62 L HN 0.289 nan 8.230 nan 0.000 0.432 63 M N -1.218 118.287 119.600 -0.159 0.000 2.200 63 M HA -0.139 4.349 4.480 0.012 0.000 0.265 63 M C 2.225 178.467 176.300 -0.096 0.000 1.066 63 M CA 1.089 56.282 55.300 -0.179 0.000 1.127 63 M CB -0.184 32.244 32.600 -0.287 0.000 1.379 63 M HN 0.032 nan 8.290 nan 0.000 0.420 64 V N -0.112 119.724 119.914 -0.130 0.000 2.358 64 V HA -0.218 3.909 4.120 0.012 0.000 0.246 64 V C 2.276 178.354 176.094 -0.026 0.000 1.047 64 V CA 2.125 64.383 62.300 -0.071 0.000 1.035 64 V CB -1.028 30.758 31.823 -0.062 0.000 0.658 64 V HN 0.482 nan 8.190 nan 0.000 0.452 65 T N 0.581 115.106 114.554 -0.047 0.000 2.665 65 T HA -0.201 4.156 4.350 0.012 0.000 0.268 65 T C 1.914 176.654 174.700 0.067 0.000 1.035 65 T CA 1.778 63.860 62.100 -0.031 0.000 1.151 65 T CB -0.741 68.117 68.868 -0.017 0.000 0.862 65 T HN 0.630 nan 8.240 nan 0.000 0.438 66 G N 1.064 109.983 108.800 0.197 0.000 2.421 66 G HA2 -0.057 3.910 3.960 0.012 0.000 0.216 66 G HA3 -0.057 3.910 3.960 0.012 0.000 0.216 66 G C 1.860 177.018 174.900 0.430 0.000 1.171 66 G CA 0.923 46.287 45.100 0.439 0.000 0.775 66 G HN 0.602 nan 8.290 nan 0.000 0.543 67 A N 0.397 123.421 122.820 0.339 0.000 1.940 67 A HA -0.123 4.205 4.320 0.012 0.000 0.219 67 A C 2.312 179.894 177.584 -0.004 0.000 1.176 67 A CA 2.015 54.153 52.037 0.170 0.000 0.631 67 A CB -0.468 18.622 19.000 0.151 0.000 0.814 67 A HN 0.465 nan 8.150 nan 0.000 0.446 68 Q N -1.545 118.194 119.800 -0.102 0.000 2.181 68 Q HA -0.228 4.119 4.340 0.012 0.000 0.205 68 Q C 1.663 177.425 176.000 -0.396 0.000 0.980 68 Q CA 1.863 57.478 55.803 -0.312 0.000 0.862 68 Q CB -0.412 28.064 28.738 -0.436 0.000 0.905 68 Q HN 0.878 nan 8.270 nan 0.000 0.429 69 Y N -0.010 120.254 120.300 -0.061 0.000 2.384 69 Y HA -0.238 4.319 4.550 0.013 0.000 0.289 69 Y C 2.202 178.091 175.900 -0.018 0.000 1.152 69 Y CA 1.066 59.175 58.100 0.015 0.000 1.258 69 Y CB -0.386 38.092 38.460 0.031 0.000 0.979 69 Y HN 0.213 nan 8.280 nan 0.000 0.549 70 M N 0.261 119.889 119.600 0.047 0.000 2.082 70 M HA -0.285 4.202 4.480 0.012 0.000 0.258 70 M C 1.172 177.500 176.300 0.047 0.000 1.069 70 M CA 2.269 57.582 55.300 0.022 0.000 1.102 70 M CB -0.108 32.476 32.600 -0.028 0.000 1.336 70 M HN 0.152 nan 8.290 nan 0.000 0.404 71 D N -0.577 119.813 120.400 -0.016 0.000 2.097 71 D HA -0.164 4.483 4.640 0.012 0.000 0.197 71 D C 1.953 178.302 176.300 0.082 0.000 0.984 71 D CA 1.291 55.290 54.000 -0.002 0.000 0.826 71 D CB -0.747 39.993 40.800 -0.100 0.000 0.973 71 D HN 0.459 nan 8.370 nan 0.000 0.460 72 H N 0.376 119.479 119.070 0.054 0.000 2.319 72 H HA -0.049 4.514 4.556 0.013 0.000 0.297 72 H C 2.370 177.769 175.328 0.119 0.000 1.097 72 H CA 0.749 56.830 56.048 0.056 0.000 1.285 72 H CB -0.619 29.149 29.762 0.010 0.000 1.368 72 H HN 0.173 nan 8.280 nan 0.000 0.495 73 L N -0.001 121.392 121.223 0.283 0.000 2.046 73 L HA -0.160 4.187 4.340 0.012 0.000 0.208 73 L C 2.838 179.936 176.870 0.380 0.000 1.077 73 L CA 1.338 56.372 54.840 0.323 0.000 0.747 73 L CB -0.339 41.903 42.059 0.305 0.000 0.896 73 L HN 0.165 nan 8.230 nan 0.000 0.432 74 R N 0.713 121.368 120.500 0.258 0.000 2.066 74 R HA -0.171 4.176 4.340 0.012 0.000 0.232 74 R C 2.075 178.505 176.300 0.217 0.000 1.131 74 R CA 1.580 57.798 56.100 0.197 0.000 0.955 74 R CB -0.105 30.281 30.300 0.143 0.000 0.851 74 R HN 0.340 nan 8.270 nan 0.000 0.432 75 E N 0.338 120.685 120.200 0.245 0.000 2.265 75 E HA -0.161 4.196 4.350 0.012 0.000 0.196 75 E C 1.899 178.739 176.600 0.399 0.000 0.996 75 E CA 1.363 57.945 56.400 0.303 0.000 0.832 75 E CB 0.031 29.926 29.700 0.324 0.000 0.756 75 E HN 0.488 nan 8.360 nan 0.000 0.491 76 S N 0.801 116.716 115.700 0.358 0.000 2.400 76 S HA -0.173 4.304 4.470 0.012 0.000 0.232 76 S C 2.205 177.126 174.600 0.534 0.000 1.025 76 S CA 0.909 59.366 58.200 0.429 0.000 0.993 76 S CB -0.194 63.187 63.200 0.302 0.000 0.808 76 S HN 0.290 nan 8.310 nan 0.000 0.478 77 A N 1.834 124.867 122.820 0.356 0.000 1.940 77 A HA 0.150 4.477 4.320 0.012 0.000 0.219 77 A C 2.398 180.083 177.584 0.168 0.000 1.176 77 A CA 1.583 53.754 52.037 0.223 0.000 0.631 77 A CB -1.767 17.286 19.000 0.087 0.000 0.814 77 A HN 0.730 nan 8.150 nan 0.000 0.446 78 G N -2.381 106.506 108.800 0.145 0.000 2.559 78 G HA2 0.003 3.971 3.960 0.012 0.000 0.216 78 G HA3 0.003 3.971 3.960 0.012 0.000 0.216 78 G C 0.824 175.571 174.900 -0.256 0.000 1.126 78 G CA 0.710 45.757 45.100 -0.088 0.000 0.778 78 G HN 0.474 nan 8.290 nan 0.000 0.543 79 F N -0.328 119.718 119.950 0.162 0.000 2.654 79 F HA 0.394 4.928 4.527 0.011 0.000 0.303 79 F C 1.675 177.523 175.800 0.080 0.000 1.099 79 F CA 0.172 58.267 58.000 0.158 0.000 1.270 79 F CB 1.042 40.191 39.000 0.249 0.000 1.024 79 F HN 0.167 nan 8.300 nan 0.000 0.548 80 G N -0.802 108.085 108.800 0.145 0.000 2.144 80 G HA2 -0.283 3.684 3.960 0.012 0.000 0.218 80 G HA3 -0.283 3.684 3.960 0.012 0.000 0.218 80 G C -0.260 174.572 174.900 -0.113 0.000 0.988 80 G CA -0.742 44.335 45.100 -0.038 0.000 0.659 80 G HN 0.233 nan 8.290 nan 0.000 0.522 81 W N 1.146 122.541 121.300 0.158 0.000 2.316 81 W HA 0.654 5.321 4.660 0.011 0.000 0.311 81 W C 0.590 177.217 176.519 0.181 0.000 1.217 81 W CA -0.350 57.114 57.345 0.198 0.000 1.199 81 W CB 0.756 30.377 29.460 0.268 0.000 1.202 81 W HN 0.137 nan 8.180 nan 0.000 0.528 82 E N 3.381 123.820 120.200 0.398 0.000 2.234 82 E HA 0.584 4.942 4.350 0.012 0.000 0.266 82 E C -0.991 175.831 176.600 0.369 0.000 0.877 82 E CA -0.886 55.642 56.400 0.212 0.000 0.758 82 E CB 1.792 31.546 29.700 0.089 0.000 1.170 82 E HN 0.308 nan 8.360 nan 0.000 0.415 83 F N -1.104 118.922 119.950 0.126 0.000 2.817 83 F HA 0.343 4.877 4.527 0.012 0.000 0.317 83 F C -1.071 174.773 175.800 0.073 0.000 1.168 83 F CA -1.413 56.648 58.000 0.101 0.000 0.911 83 F CB 0.693 39.761 39.000 0.113 0.000 1.337 83 F HN 0.138 nan 8.300 nan 0.000 0.464 84 D N 1.273 121.811 120.400 0.230 0.000 2.416 84 D HA 0.236 4.883 4.640 0.012 0.000 0.240 84 D C 1.413 177.774 176.300 0.102 0.000 1.250 84 D CA 0.740 54.802 54.000 0.104 0.000 0.967 84 D CB 0.974 41.849 40.800 0.124 0.000 1.059 84 D HN 0.864 nan 8.370 nan 0.000 0.512 85 G N 2.389 111.137 108.800 -0.087 0.000 2.475 85 G HA2 -0.306 3.662 3.960 0.012 0.000 0.220 85 G HA3 -0.306 3.662 3.960 0.012 0.000 0.220 85 G C 1.448 176.378 174.900 0.050 0.000 1.125 85 G CA 1.123 46.192 45.100 -0.052 0.000 0.755 85 G HN 0.551 nan 8.290 nan 0.000 0.565 86 S N 0.572 116.294 115.700 0.037 0.000 2.561 86 S HA 0.000 4.478 4.470 0.012 0.000 0.225 86 S C 2.106 176.743 174.600 0.062 0.000 0.977 86 S CA 1.260 59.486 58.200 0.042 0.000 0.926 86 S CB -0.196 63.020 63.200 0.027 0.000 0.769 86 S HN 0.543 nan 8.310 nan 0.000 0.533 87 S N 0.368 116.122 115.700 0.090 0.000 2.575 87 S HA 0.266 4.743 4.470 0.012 0.000 0.215 87 S C 0.357 175.014 174.600 0.095 0.000 0.966 87 S CA -0.432 57.822 58.200 0.089 0.000 0.911 87 S CB -0.374 62.883 63.200 0.095 0.000 0.780 87 S HN 0.265 nan 8.310 nan 0.000 0.514 88 V N 2.628 122.612 119.914 0.116 0.000 2.508 88 V HA 0.410 4.537 4.120 0.012 0.000 0.281 88 V C 0.044 176.180 176.094 0.069 0.000 1.041 88 V CA -0.050 62.317 62.300 0.111 0.000 1.016 88 V CB 0.676 32.597 31.823 0.162 0.000 0.984 88 V HN 0.578 nan 8.190 nan 0.000 0.478 89 K N 4.294 124.725 120.400 0.052 0.000 2.498 89 K HA 0.785 5.112 4.320 0.012 0.000 0.254 89 K C -0.961 175.663 176.600 0.040 0.000 0.933 89 K CA -0.616 55.700 56.287 0.048 0.000 0.806 89 K CB 2.064 34.598 32.500 0.057 0.000 1.301 89 K HN 0.682 nan 8.250 nan 0.000 0.432 90 A N 3.449 126.295 122.820 0.043 0.000 2.253 90 A HA 0.289 4.616 4.320 0.012 0.000 0.316 90 A C -0.823 176.911 177.584 0.251 0.000 1.327 90 A CA -0.702 51.361 52.037 0.043 0.000 0.917 90 A CB 0.201 19.093 19.000 -0.179 0.000 1.162 90 A HN 0.713 nan 8.150 nan 0.000 0.535 91 N N 3.487 122.359 118.700 0.288 0.000 2.645 91 N HA -0.014 4.734 4.740 0.012 0.000 0.233 91 N C 0.890 176.627 175.510 0.378 0.000 1.058 91 N CA -0.568 52.656 53.050 0.290 0.000 0.942 91 N CB 0.193 38.776 38.487 0.161 0.000 1.210 91 N HN 0.898 nan 8.380 nan 0.000 0.512 92 W N 5.019 126.453 121.300 0.223 0.000 2.318 92 W HA -0.207 4.460 4.660 0.012 0.000 0.313 92 W C 0.850 177.363 176.519 -0.009 0.000 1.221 92 W CA 1.251 58.620 57.345 0.040 0.000 1.266 92 W CB 0.224 29.732 29.460 0.081 0.000 1.150 92 W HN 0.491 nan 8.180 nan 0.000 0.496 93 K N 0.374 120.882 120.400 0.180 0.000 2.103 93 K HA -0.241 4.086 4.320 0.012 0.000 0.207 93 K C 1.981 178.546 176.600 -0.057 0.000 1.048 93 K CA 1.804 58.113 56.287 0.038 0.000 0.930 93 K CB -0.382 32.187 32.500 0.116 0.000 0.716 93 K HN 0.006 nan 8.250 nan 0.000 0.444 94 K N 1.184 121.577 120.400 -0.012 0.000 2.009 94 K HA -0.152 4.176 4.320 0.012 0.000 0.210 94 K C 2.049 178.582 176.600 -0.113 0.000 1.049 94 K CA 0.914 57.180 56.287 -0.036 0.000 0.929 94 K CB -0.327 32.180 32.500 0.011 0.000 0.714 94 K HN -0.009 nan 8.250 nan 0.000 0.440 95 L N 0.725 121.845 121.223 -0.172 0.000 2.013 95 L HA -0.206 4.141 4.340 0.012 0.000 0.212 95 L C 1.829 178.457 176.870 -0.404 0.000 1.073 95 L CA 1.694 56.349 54.840 -0.308 0.000 0.753 95 L CB -0.379 41.363 42.059 -0.529 0.000 0.890 95 L HN 0.224 nan 8.230 nan 0.000 0.432 96 I N -0.207 120.041 120.570 -0.537 0.000 2.252 96 I HA -0.204 3.973 4.170 0.012 0.000 0.245 96 I C 2.682 178.654 176.117 -0.243 0.000 1.102 96 I CA 1.397 62.408 61.300 -0.482 0.000 1.385 96 I CB -1.932 35.723 38.000 -0.576 0.000 1.064 96 I HN 0.372 nan 8.210 nan 0.000 0.414 97 A N 0.975 123.697 122.820 -0.165 0.000 1.902 97 A HA -0.130 4.198 4.320 0.012 0.000 0.217 97 A C 2.576 180.104 177.584 -0.093 0.000 1.181 97 A CA 2.065 54.053 52.037 -0.082 0.000 0.623 97 A CB -0.768 18.204 19.000 -0.046 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 A N -0.130 122.618 122.820 -0.119 0.000 1.898 98 A HA -0.148 4.179 4.320 0.012 0.000 0.216 98 A C 2.175 179.672 177.584 -0.144 0.000 1.181 98 A CA 1.968 53.936 52.037 -0.114 0.000 0.620 98 A CB -0.438 18.500 19.000 -0.103 0.000 0.819 98 A HN 0.437 nan 8.150 nan 0.000 0.442 99 K N 0.286 120.571 120.400 -0.192 0.000 2.032 99 K HA -0.223 4.105 4.320 0.012 0.000 0.209 99 K C 1.545 177.991 176.600 -0.256 0.000 1.048 99 K CA 2.037 58.187 56.287 -0.228 0.000 0.927 99 K CB -0.550 31.787 32.500 -0.272 0.000 0.712 99 K HN 0.401 nan 8.250 nan 0.000 0.441 100 N N 1.450 120.020 118.700 -0.216 0.000 2.069 100 N HA -0.176 4.571 4.740 0.012 0.000 0.191 100 N C 1.755 177.196 175.510 -0.115 0.000 1.031 100 N CA 1.434 54.375 53.050 -0.183 0.000 0.852 100 N CB -0.449 38.086 38.487 0.079 0.000 1.018 100 N HN 0.317 nan 8.380 nan 0.000 0.423 101 E N 0.938 121.096 120.200 -0.072 0.000 2.038 101 E HA -0.041 4.317 4.350 0.012 0.000 0.195 101 E C 1.790 178.332 176.600 -0.096 0.000 1.000 101 E CA 1.534 57.901 56.400 -0.055 0.000 0.803 101 E CB -0.573 29.098 29.700 -0.048 0.000 0.750 101 E HN 0.308 nan 8.360 nan 0.000 0.448 102 A N 0.020 122.761 122.820 -0.132 0.000 1.908 102 A HA -0.159 4.169 4.320 0.012 0.000 0.218 102 A C 2.554 180.029 177.584 -0.182 0.000 1.181 102 A CA 1.833 53.783 52.037 -0.145 0.000 0.627 102 A CB -0.839 18.073 19.000 -0.148 0.000 0.818 102 A HN 0.198 nan 8.150 nan 0.000 0.445 103 V N -0.237 119.529 119.914 -0.248 0.000 2.295 103 V HA -0.240 3.888 4.120 0.012 0.000 0.246 103 V C 2.487 178.469 176.094 -0.186 0.000 1.049 103 V CA 1.922 64.047 62.300 -0.290 0.000 1.024 103 V CB -0.904 30.624 31.823 -0.491 0.000 0.648 103 V HN 0.597 nan 8.190 nan 0.000 0.447 104 L N 0.601 121.766 121.223 -0.097 0.000 2.043 104 L HA -0.231 4.117 4.340 0.012 0.000 0.212 104 L C 2.080 178.918 176.870 -0.053 0.000 1.075 104 L CA 2.171 57.034 54.840 0.039 0.000 0.752 104 L CB -0.974 41.149 42.059 0.107 0.000 0.891 104 L HN 0.309 nan 8.230 nan 0.000 0.432 105 D N -0.322 120.025 120.400 -0.089 0.000 2.123 105 D HA -0.206 4.441 4.640 0.012 0.000 0.196 105 D C 2.274 178.471 176.300 -0.172 0.000 0.992 105 D CA 1.972 55.908 54.000 -0.107 0.000 0.833 105 D CB -0.146 40.593 40.800 -0.102 0.000 0.954 105 D HN 0.486 nan 8.370 nan 0.000 0.455 106 I N 0.946 121.366 120.570 -0.251 0.000 2.252 106 I HA -0.227 3.950 4.170 0.012 0.000 0.245 106 I C 2.024 177.803 176.117 -0.563 0.000 1.102 106 I CA 0.608 61.625 61.300 -0.471 0.000 1.385 106 I CB -0.296 37.400 38.000 -0.506 0.000 1.064 106 I HN -0.062 nan 8.210 nan 0.000 0.414 107 N N 1.536 120.057 118.700 -0.298 0.000 2.036 107 N HA -0.231 4.517 4.740 0.012 0.000 0.195 107 N C 1.839 177.292 175.510 -0.094 0.000 1.037 107 N CA 1.609 54.569 53.050 -0.150 0.000 0.855 107 N CB -0.392 38.070 38.487 -0.042 0.000 1.033 107 N HN 0.351 nan 8.380 nan 0.000 0.423 108 K N 0.427 120.777 120.400 -0.085 0.000 2.097 108 K HA -0.031 4.297 4.320 0.012 0.000 0.206 108 K C 2.197 178.788 176.600 -0.015 0.000 1.049 108 K CA 1.207 57.468 56.287 -0.043 0.000 0.933 108 K CB -0.131 32.345 32.500 -0.040 0.000 0.717 108 K HN 0.153 nan 8.250 nan 0.000 0.442 109 S N -0.495 115.177 115.700 -0.047 0.000 2.470 109 S HA -0.069 4.408 4.470 0.012 0.000 0.225 109 S C 1.684 176.395 174.600 0.184 0.000 1.006 109 S CA 0.395 58.607 58.200 0.020 0.000 0.934 109 S CB -0.163 63.014 63.200 -0.038 0.000 0.778 109 S HN 0.223 nan 8.310 nan 0.000 0.517 110 Y N 2.097 122.383 120.300 -0.022 0.000 2.220 110 Y HA 0.203 4.760 4.550 0.012 0.000 0.291 110 Y C 2.627 178.590 175.900 0.104 0.000 1.129 110 Y CA 0.384 58.491 58.100 0.012 0.000 1.161 110 Y CB -1.021 37.442 38.460 0.005 0.000 0.997 110 Y HN 0.375 nan 8.280 nan 0.000 0.522 111 E N -0.182 120.122 120.200 0.173 0.000 2.070 111 E HA -0.203 4.155 4.350 0.012 0.000 0.197 111 E C 2.471 179.151 176.600 0.134 0.000 1.004 111 E CA 1.287 57.732 56.400 0.075 0.000 0.805 111 E CB -0.547 29.137 29.700 -0.027 0.000 0.744 111 E HN 0.518 nan 8.360 nan 0.000 0.451 112 G N 1.160 110.024 108.800 0.108 0.000 2.529 112 G HA2 -0.304 3.663 3.960 0.012 0.000 0.219 112 G HA3 -0.304 3.663 3.960 0.012 0.000 0.219 112 G C 1.605 176.584 174.900 0.131 0.000 1.177 112 G CA 1.290 46.451 45.100 0.101 0.000 0.773 112 G HN 0.179 nan 8.290 nan 0.000 0.573 113 M N -0.678 119.008 119.600 0.144 0.000 2.279 113 M HA 0.099 4.587 4.480 0.012 0.000 0.264 113 M C 2.182 178.548 176.300 0.110 0.000 1.062 113 M CA 0.823 56.202 55.300 0.132 0.000 1.099 113 M CB -0.201 32.445 32.600 0.077 0.000 1.394 113 M HN 0.246 nan 8.290 nan 0.000 0.426 114 F N 0.744 120.741 119.950 0.078 0.000 2.053 114 F HA -0.151 4.383 4.527 0.012 0.000 0.292 114 F C 2.277 178.102 175.800 0.043 0.000 1.125 114 F CA 1.366 59.402 58.000 0.060 0.000 1.193 114 F CB -0.703 38.310 39.000 0.021 0.000 0.996 114 F HN 0.137 nan 8.300 nan 0.000 0.470 115 N N 0.360 119.206 118.700 0.243 0.000 2.132 115 N HA -0.198 4.549 4.740 0.012 0.000 0.191 115 N C 1.106 176.674 175.510 0.097 0.000 1.015 115 N CA 1.800 54.931 53.050 0.134 0.000 0.864 115 N CB -0.589 37.954 38.487 0.093 0.000 1.006 115 N HN 0.323 nan 8.380 nan 0.000 0.430 116 D N -0.704 119.752 120.400 0.093 0.000 2.350 116 D HA 0.044 4.691 4.640 0.012 0.000 0.213 116 D C -0.039 176.283 176.300 0.036 0.000 1.031 116 D CA 0.481 54.518 54.000 0.061 0.000 0.861 116 D CB 0.195 41.034 40.800 0.065 0.000 0.926 116 D HN 0.067 nan 8.370 nan 0.000 0.520 117 T N 0.980 115.554 114.554 0.033 0.000 2.758 117 T HA 0.218 4.575 4.350 0.012 0.000 0.285 117 T C 0.039 174.723 174.700 -0.027 0.000 0.981 117 T CA -0.532 61.542 62.100 -0.043 0.000 0.965 117 T CB 2.240 71.033 68.868 -0.125 0.000 0.927 117 T HN -0.119 nan 8.240 nan 0.000 0.448 118 E N 1.449 121.618 120.200 -0.051 0.000 2.344 118 E HA 0.391 4.749 4.350 0.012 0.000 0.270 118 E C 1.186 177.767 176.600 -0.032 0.000 1.021 118 E CA 0.656 57.039 56.400 -0.028 0.000 0.887 118 E CB 0.306 29.982 29.700 -0.040 0.000 0.997 118 E HN 0.952 nan 8.360 nan 0.000 0.429 119 G N 3.394 112.208 108.800 0.024 0.000 2.168 119 G HA2 -0.269 3.699 3.960 0.012 0.000 0.257 119 G HA3 -0.269 3.699 3.960 0.012 0.000 0.257 119 G C -0.341 174.609 174.900 0.084 0.000 0.997 119 G CA 0.390 45.524 45.100 0.056 0.000 0.708 119 G HN 0.380 nan 8.290 nan 0.000 0.520 120 L N 1.345 122.619 121.223 0.084 0.000 2.345 120 L HA 0.633 4.980 4.340 0.012 0.000 0.274 120 L C -0.931 176.127 176.870 0.315 0.000 0.999 120 L CA -1.196 53.718 54.840 0.124 0.000 0.849 120 L CB 1.257 43.273 42.059 -0.072 0.000 1.220 120 L HN 0.128 nan 8.230 nan 0.000 0.422 121 D N 4.049 124.652 120.400 0.339 0.000 2.342 121 D HA 0.334 4.981 4.640 0.012 0.000 0.243 121 D C -1.386 174.911 176.300 -0.004 0.000 1.019 121 D CA -0.126 53.978 54.000 0.173 0.000 0.864 121 D CB 2.607 43.441 40.800 0.058 0.000 1.315 121 D HN 0.340 nan 8.370 nan 0.000 0.468 122 F N 1.944 121.533 119.950 -0.602 0.000 2.495 122 F HA 0.541 5.075 4.527 0.012 0.000 0.327 122 F C -1.679 173.633 175.800 -0.812 0.000 1.103 122 F CA -0.800 56.690 58.000 -0.849 0.000 0.949 122 F CB 0.879 38.975 39.000 -1.507 0.000 1.142 122 F HN 0.106 nan 8.300 nan 0.000 0.457 123 F N 6.715 126.010 119.950 -1.091 0.000 2.467 123 F HA 0.434 4.969 4.527 0.012 0.000 0.336 123 F C -0.740 174.413 175.800 -1.079 0.000 1.123 123 F CA -1.014 56.479 58.000 -0.846 0.000 0.964 123 F CB 1.652 40.384 39.000 -0.446 0.000 1.136 123 F HN 0.343 nan 8.300 nan 0.000 0.447 124 L N 3.992 124.906 121.223 -0.515 0.000 2.369 124 L HA 0.727 5.074 4.340 0.012 0.000 0.279 124 L C 0.224 177.004 176.870 -0.150 0.000 1.108 124 L CA 0.698 55.363 54.840 -0.293 0.000 0.852 124 L CB -0.317 41.718 42.059 -0.042 0.000 1.169 124 L HN 0.782 nan 8.230 nan 0.000 0.452 125 G N 3.360 112.038 108.800 -0.204 0.000 2.302 125 G HA2 -0.042 3.926 3.960 0.012 0.000 0.264 125 G HA3 -0.042 3.926 3.960 0.012 0.000 0.264 125 G C -2.024 172.695 174.900 -0.302 0.000 1.335 125 G CA -0.698 44.318 45.100 -0.140 0.000 0.982 125 G HN 0.444 nan 8.290 nan 0.000 0.473 126 W N 1.330 122.558 121.300 -0.119 0.000 2.294 126 W HA 0.596 5.263 4.660 0.012 0.000 0.314 126 W C 0.702 177.154 176.519 -0.112 0.000 1.044 126 W CA 0.247 57.509 57.345 -0.137 0.000 1.284 126 W CB 1.756 31.118 29.460 -0.163 0.000 1.231 126 W HN 0.877 nan 8.180 nan 0.000 0.419 127 G N 2.148 110.975 108.800 0.045 0.000 2.390 127 G HA2 0.560 4.527 3.960 0.012 0.000 0.270 127 G HA3 0.560 4.527 3.960 0.012 0.000 0.270 127 G C -0.567 174.361 174.900 0.047 0.000 1.211 127 G CA -0.406 44.703 45.100 0.014 0.000 0.842 127 G HN 0.385 nan 8.290 nan 0.000 0.519 128 S N 0.718 116.430 115.700 0.020 0.000 2.556 128 S HA 0.503 4.980 4.470 0.012 0.000 0.271 128 S C -1.186 173.414 174.600 -0.001 0.000 1.135 128 S CA -0.934 57.275 58.200 0.015 0.000 0.858 128 S CB 1.748 64.954 63.200 0.010 0.000 1.114 128 S HN 0.346 nan 8.310 nan 0.000 0.468 129 L N 2.533 123.755 121.223 -0.002 0.000 2.342 129 L HA 0.406 4.753 4.340 0.012 0.000 0.285 129 L C 1.550 178.413 176.870 -0.013 0.000 1.095 129 L CA 0.251 55.087 54.840 -0.008 0.000 0.843 129 L CB 0.166 42.221 42.059 -0.007 0.000 1.201 129 L HN 1.065 nan 8.230 nan 0.000 0.445 130 E N 2.349 122.539 120.200 -0.016 0.000 2.042 130 E HA -0.009 4.349 4.350 0.012 0.000 0.189 130 E C 0.251 176.840 176.600 -0.017 0.000 0.974 130 E CA 0.826 57.216 56.400 -0.017 0.000 0.806 130 E CB 0.467 30.155 29.700 -0.019 0.000 0.769 130 E HN 0.625 nan 8.360 nan 0.000 0.451 131 S N -1.246 114.444 115.700 -0.017 0.000 2.651 131 S HA 0.219 4.696 4.470 0.012 0.000 0.279 131 S C 0.569 175.157 174.600 -0.021 0.000 1.148 131 S CA -0.446 57.743 58.200 -0.019 0.000 0.837 131 S CB 1.461 64.650 63.200 -0.018 0.000 1.138 131 S HN 0.287 nan 8.310 nan 0.000 0.478 132 K N 1.099 121.483 120.400 -0.027 0.000 2.144 132 K HA -0.229 4.098 4.320 0.012 0.000 0.209 132 K C 0.214 176.792 176.600 -0.036 0.000 1.047 132 K CA 2.331 58.595 56.287 -0.038 0.000 0.927 132 K CB -0.821 31.652 32.500 -0.045 0.000 0.716 132 K HN 0.634 nan 8.250 nan 0.000 0.454 133 N N 0.253 118.939 118.700 -0.025 0.000 2.416 133 N HA 0.188 4.935 4.740 0.012 0.000 0.267 133 N C -1.698 173.815 175.510 0.005 0.000 1.294 133 N CA -0.315 52.728 53.050 -0.012 0.000 0.891 133 N CB 1.782 40.259 38.487 -0.017 0.000 1.238 133 N HN -0.101 nan 8.380 nan 0.000 0.508 134 V N 0.902 120.815 119.914 -0.001 0.000 2.577 134 V HA 0.427 4.554 4.120 0.012 0.000 0.303 134 V C -0.554 175.536 176.094 -0.008 0.000 1.042 134 V CA -0.834 61.465 62.300 -0.001 0.000 0.872 134 V CB 2.297 34.115 31.823 -0.008 0.000 0.998 134 V HN -0.197 nan 8.190 nan 0.000 0.423 135 V N 5.428 125.334 119.914 -0.014 0.000 2.384 135 V HA 0.459 4.586 4.120 0.012 0.000 0.287 135 V C -0.144 175.919 176.094 -0.053 0.000 1.020 135 V CA -0.630 61.652 62.300 -0.029 0.000 0.850 135 V CB 1.998 33.802 31.823 -0.032 0.000 0.987 135 V HN 0.667 nan 8.190 nan 0.000 0.436 136 V N 4.990 124.879 119.914 -0.043 0.000 2.509 136 V HA 0.467 4.595 4.120 0.012 0.000 0.284 136 V C 0.040 176.102 176.094 -0.054 0.000 1.047 136 V CA -0.693 61.575 62.300 -0.052 0.000 0.952 136 V CB 1.393 33.196 31.823 -0.032 0.000 0.988 136 V HN 0.535 nan 8.190 nan 0.000 0.469 137 V N 5.735 125.600 119.914 -0.082 0.000 2.350 137 V HA 0.486 4.613 4.120 0.012 0.000 0.276 137 V C 0.384 176.469 176.094 -0.015 0.000 1.028 137 V CA -0.517 61.746 62.300 -0.062 0.000 0.860 137 V CB 0.841 32.587 31.823 -0.130 0.000 0.990 137 V HN 0.864 nan 8.190 nan 0.000 0.453 138 R N 2.359 122.887 120.500 0.046 0.000 2.782 138 R HA 0.423 4.771 4.340 0.012 0.000 0.258 138 R C 0.788 177.163 176.300 0.124 0.000 1.055 138 R CA -0.800 55.334 56.100 0.057 0.000 1.065 138 R CB 1.671 31.987 30.300 0.027 0.000 1.172 138 R HN 0.692 nan 8.270 nan 0.000 0.510 139 E N 0.323 120.576 120.200 0.089 0.000 2.031 139 E HA -0.123 4.234 4.350 0.012 0.000 0.193 139 E C 0.579 177.299 176.600 0.201 0.000 0.994 139 E CA 1.832 58.306 56.400 0.125 0.000 0.800 139 E CB 0.246 29.985 29.700 0.065 0.000 0.752 139 E HN 0.671 nan 8.360 nan 0.000 0.447 140 T N -4.370 110.189 114.554 0.009 0.000 2.762 140 T HA 0.641 4.998 4.350 0.012 0.000 0.272 140 T C 0.921 175.127 174.700 -0.823 0.000 0.982 140 T CA -0.333 61.564 62.100 -0.338 0.000 1.013 140 T CB 1.181 69.894 68.868 -0.258 0.000 1.309 140 T HN -0.045 nan 8.240 nan 0.000 0.572 141 A N -0.387 121.568 122.820 -1.440 0.000 2.167 141 A HA 0.169 4.497 4.320 0.012 0.000 0.214 141 A C 0.982 178.226 177.584 -0.567 0.000 1.151 141 A CA 0.348 51.601 52.037 -1.307 0.000 0.735 141 A CB -0.785 17.176 19.000 -1.732 0.000 0.802 141 A HN 0.814 nan 8.150 nan 0.000 0.467 142 D N 0.201 120.353 120.400 -0.412 0.000 2.371 142 D HA 0.168 4.815 4.640 0.012 0.000 0.256 142 D C -1.670 174.533 176.300 -0.163 0.000 1.193 142 D CA -1.802 52.058 54.000 -0.233 0.000 0.881 142 D CB 1.219 41.915 40.800 -0.173 0.000 1.143 142 D HN 0.018 nan 8.370 nan 0.000 0.473 143 P HA -0.124 nan 4.420 nan 0.000 0.220 143 P C 0.437 177.699 177.300 -0.063 0.000 1.144 143 P CA 1.209 64.260 63.100 -0.081 0.000 0.800 143 P CB 0.242 31.901 31.700 -0.068 0.000 0.772 144 K N -0.461 119.900 120.400 -0.066 0.000 2.493 144 K HA 0.170 4.498 4.320 0.012 0.000 0.207 144 K C 0.543 177.117 176.600 -0.044 0.000 1.033 144 K CA -0.023 56.235 56.287 -0.049 0.000 1.161 144 K CB 0.215 32.689 32.500 -0.044 0.000 0.873 144 K HN 0.226 nan 8.250 nan 0.000 0.491 145 S N -0.308 115.362 115.700 -0.050 0.000 2.681 145 S HA 0.608 5.085 4.470 0.012 0.000 0.299 145 S C 0.177 174.764 174.600 -0.021 0.000 1.113 145 S CA -1.029 57.148 58.200 -0.037 0.000 1.013 145 S CB 1.731 64.901 63.200 -0.049 0.000 1.076 145 S HN 0.161 nan 8.310 nan 0.000 0.534 146 A N 1.404 124.218 122.820 -0.009 0.000 2.565 146 A HA 0.399 4.726 4.320 0.012 0.000 0.237 146 A C 0.326 177.909 177.584 -0.001 0.000 1.053 146 A CA -0.364 51.672 52.037 -0.003 0.000 0.755 146 A CB -0.559 18.444 19.000 0.005 0.000 0.980 146 A HN 0.903 nan 8.150 nan 0.000 0.506 147 V N 3.653 123.562 119.914 -0.008 0.000 2.715 147 V HA 0.049 4.176 4.120 0.012 0.000 0.299 147 V C 1.228 177.316 176.094 -0.010 0.000 1.054 147 V CA 0.564 62.856 62.300 -0.013 0.000 1.077 147 V CB 1.148 32.959 31.823 -0.020 0.000 0.972 147 V HN 1.057 nan 8.190 nan 0.000 0.484 148 K N 2.040 122.429 120.400 -0.018 0.000 2.350 148 K HA 0.308 4.636 4.320 0.012 0.000 0.196 148 K C -0.027 176.541 176.600 -0.054 0.000 1.084 148 K CA 0.208 56.485 56.287 -0.018 0.000 0.967 148 K CB 0.652 33.150 32.500 -0.003 0.000 0.950 148 K HN 0.658 nan 8.250 nan 0.000 0.512 149 E N 0.649 120.791 120.200 -0.096 0.000 2.388 149 E HA 0.247 4.605 4.350 0.012 0.000 0.280 149 E C -1.321 175.197 176.600 -0.138 0.000 1.019 149 E CA -0.561 55.743 56.400 -0.159 0.000 0.806 149 E CB 2.068 31.558 29.700 -0.349 0.000 1.246 149 E HN 0.072 nan 8.360 nan 0.000 0.443 150 R N 1.296 121.724 120.500 -0.120 0.000 2.561 150 R HA 0.676 5.024 4.340 0.012 0.000 0.297 150 R C -0.412 175.839 176.300 -0.081 0.000 0.969 150 R CA -0.749 55.297 56.100 -0.090 0.000 0.879 150 R CB 1.449 31.721 30.300 -0.047 0.000 1.178 150 R HN 0.268 nan 8.270 nan 0.000 0.445 151 L N 2.432 123.615 121.223 -0.068 0.000 2.341 151 L HA 0.420 4.767 4.340 0.012 0.000 0.278 151 L C -0.051 176.871 176.870 0.087 0.000 1.005 151 L CA -1.068 53.792 54.840 0.034 0.000 0.818 151 L CB 1.882 43.898 42.059 -0.072 0.000 1.259 151 L HN 0.423 nan 8.230 nan 0.000 0.418 152 Q N 2.518 122.403 119.800 0.142 0.000 2.261 152 Q HA 0.649 4.996 4.340 0.012 0.000 0.252 152 Q C -0.448 175.649 176.000 0.162 0.000 0.915 152 Q CA -0.463 55.401 55.803 0.102 0.000 0.915 152 Q CB 2.212 30.986 28.738 0.060 0.000 1.204 152 Q HN 0.731 nan 8.270 nan 0.000 0.421 153 A N 2.445 125.333 122.820 0.114 0.000 2.332 153 A HA 0.173 4.500 4.320 0.012 0.000 0.300 153 A C 0.169 177.811 177.584 0.097 0.000 1.153 153 A CA -0.648 51.478 52.037 0.148 0.000 0.764 153 A CB 1.042 20.117 19.000 0.126 0.000 1.174 153 A HN 0.815 nan 8.150 nan 0.000 0.467 154 D N 1.027 121.509 120.400 0.137 0.000 2.087 154 D HA -0.102 4.545 4.640 0.012 0.000 0.192 154 D C -0.037 176.184 176.300 -0.133 0.000 0.993 154 D CA 1.540 55.561 54.000 0.035 0.000 0.828 154 D CB 0.103 41.031 40.800 0.213 0.000 0.968 154 D HN 0.725 nan 8.370 nan 0.000 0.448 155 H N -0.924 118.283 119.070 0.228 0.000 2.572 155 H HA 0.456 5.020 4.556 0.012 0.000 0.359 155 H C -0.382 175.101 175.328 0.257 0.000 1.134 155 H CA -0.649 55.562 56.048 0.273 0.000 1.187 155 H CB 1.999 31.992 29.762 0.386 0.000 1.597 155 H HN -0.028 nan 8.280 nan 0.000 0.524 156 I N 3.473 124.222 120.570 0.298 0.000 2.406 156 I HA 0.087 4.265 4.170 0.012 0.000 0.290 156 I C -0.777 175.504 176.117 0.274 0.000 0.999 156 I CA -0.783 60.641 61.300 0.207 0.000 1.124 156 I CB 1.946 39.991 38.000 0.075 0.000 1.289 156 I HN 0.142 nan 8.210 nan 0.000 0.441 157 L N 8.038 129.413 121.223 0.254 0.000 2.287 157 L HA 0.524 4.871 4.340 0.012 0.000 0.287 157 L C -0.872 176.092 176.870 0.156 0.000 1.022 157 L CA -0.261 54.725 54.840 0.244 0.000 0.814 157 L CB 1.152 43.347 42.059 0.227 0.000 1.217 157 L HN 0.415 nan 8.230 nan 0.000 0.420 158 L N 6.020 127.328 121.223 0.141 0.000 2.265 158 L HA 0.681 5.028 4.340 0.012 0.000 0.288 158 L C 0.406 177.343 176.870 0.111 0.000 1.058 158 L CA -0.266 54.637 54.840 0.104 0.000 0.809 158 L CB 1.176 43.286 42.059 0.085 0.000 1.179 158 L HN 0.839 nan 8.230 nan 0.000 0.429 159 A N 1.057 123.937 122.820 0.101 0.000 3.292 159 A HA 0.256 4.583 4.320 0.012 0.000 0.231 159 A C 0.801 178.444 177.584 0.099 0.000 0.952 159 A CA -0.199 51.902 52.037 0.106 0.000 1.044 159 A CB -0.086 18.981 19.000 0.112 0.000 1.236 159 A HN 0.726 nan 8.150 nan 0.000 0.525 160 T N -3.103 111.506 114.554 0.092 0.000 3.100 160 T HA 0.438 4.795 4.350 0.012 0.000 0.253 160 T C 1.436 176.211 174.700 0.125 0.000 1.118 160 T CA 1.125 63.277 62.100 0.087 0.000 1.058 160 T CB -0.106 68.804 68.868 0.070 0.000 0.953 160 T HN 2.081 nan 8.240 nan 0.000 0.515 161 G N 1.771 110.652 108.800 0.134 0.000 2.539 161 G HA2 -0.130 3.837 3.960 0.012 0.000 0.256 161 G HA3 -0.130 3.837 3.960 0.012 0.000 0.256 161 G C 0.051 175.064 174.900 0.189 0.000 1.233 161 G CA 0.255 45.452 45.100 0.163 0.000 0.936 161 G HN 1.492 nan 8.290 nan 0.000 0.571 162 S N -1.591 114.251 115.700 0.237 0.000 2.851 162 S HA 0.838 5.315 4.470 0.012 0.000 0.317 162 S C -0.831 174.024 174.600 0.424 0.000 1.144 162 S CA 0.219 58.580 58.200 0.268 0.000 0.862 162 S CB 2.654 65.979 63.200 0.208 0.000 1.259 162 S HN 1.818 nan 8.310 nan 0.000 0.564 163 W N 0.439 121.800 121.300 0.102 0.000 3.248 163 W HA 0.395 5.063 4.660 0.013 0.000 0.311 163 W C -3.427 173.137 176.519 0.076 0.000 1.258 163 W CA -1.963 55.441 57.345 0.099 0.000 1.191 163 W CB 1.630 31.153 29.460 0.105 0.000 1.389 163 W HN 0.486 nan 8.180 nan 0.000 0.561 164 P HA -0.013 nan 4.420 nan 0.000 0.268 164 P C -0.785 176.506 177.300 -0.015 0.000 1.204 164 P CA 0.559 63.538 63.100 -0.202 0.000 0.768 164 P CB 0.590 32.069 31.700 -0.368 0.000 0.842 165 Q N 3.060 122.875 119.800 0.024 0.000 2.288 165 Q HA 0.312 4.659 4.340 0.012 0.000 0.258 165 Q C -0.927 175.091 176.000 0.029 0.000 0.957 165 Q CA -0.222 55.617 55.803 0.061 0.000 0.919 165 Q CB 0.364 29.139 28.738 0.062 0.000 1.185 165 Q HN 0.316 nan 8.270 nan 0.000 0.408 166 M N 6.453 126.081 119.600 0.046 0.000 2.078 166 M HA 0.376 4.863 4.480 0.012 0.000 0.320 166 M C -2.274 174.042 176.300 0.026 0.000 0.969 166 M CA -2.371 52.943 55.300 0.024 0.000 0.929 166 M CB 0.873 33.493 32.600 0.034 0.000 1.504 166 M HN 0.511 nan 8.290 nan 0.000 0.419 167 P HA 0.220 nan 4.420 nan 0.000 0.271 167 P C -0.176 177.127 177.300 0.004 0.000 1.216 167 P CA -0.280 62.828 63.100 0.013 0.000 0.776 167 P CB 0.628 32.333 31.700 0.008 0.000 0.881 168 A N 4.523 127.347 122.820 0.007 0.000 3.004 168 A HA 0.222 4.549 4.320 0.012 0.000 0.252 168 A C 1.051 178.631 177.584 -0.006 0.000 1.802 168 A CA -0.529 51.509 52.037 0.001 0.000 1.424 168 A CB -1.754 17.249 19.000 0.006 0.000 1.005 168 A HN 0.610 nan 8.150 nan 0.000 0.631 169 I N -2.540 118.022 120.570 -0.013 0.000 2.713 169 I HA 0.519 4.696 4.170 0.012 0.000 0.300 169 I C -2.359 173.746 176.117 -0.020 0.000 1.009 169 I CA -2.728 58.560 61.300 -0.019 0.000 1.305 169 I CB 0.943 38.924 38.000 -0.032 0.000 1.430 169 I HN 0.034 nan 8.210 nan 0.000 0.546 170 P HA 0.146 nan 4.420 nan 0.000 0.271 170 P C 0.638 177.941 177.300 0.005 0.000 1.220 170 P CA 0.606 63.703 63.100 -0.005 0.000 0.768 170 P CB 0.970 32.672 31.700 0.005 0.000 0.848 171 G N 3.133 111.933 108.800 0.000 0.000 2.157 171 G HA2 -0.330 3.637 3.960 0.012 0.000 0.248 171 G HA3 -0.330 3.637 3.960 0.012 0.000 0.248 171 G C 0.737 175.614 174.900 -0.038 0.000 0.979 171 G CA 0.150 45.277 45.100 0.045 0.000 0.650 171 G HN 0.521 nan 8.290 nan 0.000 0.529 172 I N 1.883 122.414 120.570 -0.064 0.000 2.300 172 I HA -0.190 3.987 4.170 0.012 0.000 0.252 172 I C 2.599 178.656 176.117 -0.100 0.000 1.119 172 I CA 2.688 63.950 61.300 -0.063 0.000 1.384 172 I CB -0.030 37.946 38.000 -0.041 0.000 1.062 172 I HN 0.541 nan 8.210 nan 0.000 0.426 173 E N -0.644 119.433 120.200 -0.206 0.000 2.409 173 E HA -0.241 4.116 4.350 0.012 0.000 0.198 173 E C 1.162 177.603 176.600 -0.264 0.000 1.024 173 E CA 1.225 57.481 56.400 -0.240 0.000 0.861 173 E CB -0.850 28.678 29.700 -0.287 0.000 0.788 173 E HN 0.638 nan 8.360 nan 0.000 0.521 174 H N -0.096 118.967 119.070 -0.012 0.000 2.539 174 H HA 0.212 4.775 4.556 0.012 0.000 0.267 174 H C 0.307 175.614 175.328 -0.034 0.000 0.982 174 H CA -0.145 55.892 56.048 -0.019 0.000 1.146 174 H CB -0.118 29.630 29.762 -0.023 0.000 1.382 174 H HN 0.127 nan 8.280 nan 0.000 0.577 175 C N 1.804 121.121 119.300 0.028 0.000 2.358 175 C HA 0.537 5.005 4.460 0.012 0.000 0.354 175 C C 1.276 176.248 174.990 -0.030 0.000 1.183 175 C CA -0.912 58.098 59.018 -0.013 0.000 2.150 175 C CB 1.177 28.896 27.740 -0.035 0.000 2.361 175 C HN 0.415 nan 8.230 nan 0.000 0.535 176 I N 0.571 121.105 120.570 -0.059 0.000 3.449 176 I HA 0.858 5.035 4.170 0.012 0.000 0.294 176 I C 0.157 176.194 176.117 -0.133 0.000 1.163 176 I CA -0.181 61.071 61.300 -0.081 0.000 1.010 176 I CB 1.666 39.620 38.000 -0.075 0.000 1.307 176 I HN 0.689 nan 8.210 nan 0.000 0.518 177 S N -0.059 115.527 115.700 -0.190 0.000 2.823 177 S HA 0.361 4.838 4.470 0.012 0.000 0.316 177 S C 0.843 175.237 174.600 -0.344 0.000 1.116 177 S CA 0.035 58.080 58.200 -0.259 0.000 0.911 177 S CB 1.064 64.081 63.200 -0.305 0.000 1.276 177 S HN 0.857 nan 8.310 nan 0.000 0.565 178 S N 0.969 116.425 115.700 -0.407 0.000 2.423 178 S HA -0.117 4.360 4.470 0.012 0.000 0.231 178 S C 1.374 175.782 174.600 -0.320 0.000 1.014 178 S CA 0.902 58.744 58.200 -0.597 0.000 0.965 178 S CB -0.991 61.917 63.200 -0.486 0.000 0.785 178 S HN 0.659 nan 8.310 nan 0.000 0.495 179 N N 2.395 120.942 118.700 -0.255 0.000 2.061 179 N HA -0.117 4.631 4.740 0.012 0.000 0.193 179 N C 1.607 177.036 175.510 -0.136 0.000 1.030 179 N CA 1.943 54.837 53.050 -0.260 0.000 0.856 179 N CB -0.569 37.362 38.487 -0.927 0.000 1.023 179 N HN 0.557 nan 8.380 nan 0.000 0.424 180 E N 0.543 120.611 120.200 -0.219 0.000 2.216 180 E HA 0.119 4.476 4.350 0.012 0.000 0.192 180 E C 1.890 178.588 176.600 0.164 0.000 0.988 180 E CA 0.729 57.172 56.400 0.072 0.000 0.834 180 E CB -0.310 29.411 29.700 0.035 0.000 0.772 180 E HN 0.359 nan 8.360 nan 0.000 0.479 181 A N 0.334 123.123 122.820 -0.051 0.000 1.940 181 A HA -0.181 4.147 4.320 0.012 0.000 0.219 181 A C 1.674 179.334 177.584 0.127 0.000 1.176 181 A CA 1.133 53.140 52.037 -0.049 0.000 0.631 181 A CB -0.820 17.823 19.000 -0.595 0.000 0.814 181 A HN 0.251 nan 8.150 nan 0.000 0.446 182 F N -2.119 117.901 119.950 0.116 0.000 2.494 182 F HA -0.080 4.455 4.527 0.013 0.000 0.298 182 F C 1.175 176.723 175.800 -0.419 0.000 1.106 182 F CA 1.055 58.972 58.000 -0.138 0.000 1.452 182 F CB -0.315 38.493 39.000 -0.321 0.000 1.085 182 F HN 0.350 nan 8.300 nan 0.000 0.569 183 Y N -1.254 119.281 120.300 0.392 0.000 2.641 183 Y HA 0.318 4.875 4.550 0.013 0.000 0.248 183 Y C 0.436 176.531 175.900 0.325 0.000 1.170 183 Y CA -0.925 57.367 58.100 0.320 0.000 1.201 183 Y CB -0.247 38.404 38.460 0.319 0.000 1.232 183 Y HN -0.276 nan 8.280 nan 0.000 0.537 184 L N 4.193 125.715 121.223 0.498 0.000 2.601 184 L HA -0.036 4.312 4.340 0.012 0.000 0.277 184 L C -1.126 176.066 176.870 0.536 0.000 1.219 184 L CA -0.826 54.283 54.840 0.448 0.000 0.915 184 L CB 0.588 42.867 42.059 0.366 0.000 1.160 184 L HN 0.023 nan 8.230 nan 0.000 0.494 185 P HA -0.051 nan 4.420 nan 0.000 0.222 185 P C -0.007 177.495 177.300 0.337 0.000 1.153 185 P CA 1.189 64.471 63.100 0.305 0.000 0.798 185 P CB 0.464 32.276 31.700 0.188 0.000 0.796 186 E N -0.159 120.171 120.200 0.217 0.000 2.343 186 E HA 0.372 4.729 4.350 0.012 0.000 0.270 186 E C -2.730 173.665 176.600 -0.341 0.000 0.895 186 E CA -2.525 53.911 56.400 0.061 0.000 0.767 186 E CB 2.044 31.758 29.700 0.023 0.000 1.248 186 E HN 0.039 nan 8.360 nan 0.000 0.440 187 P HA 0.225 nan 4.420 nan 0.000 0.280 187 P C -2.481 174.550 177.300 -0.447 0.000 1.244 187 P CA -1.464 61.096 63.100 -0.900 0.000 0.784 187 P CB 0.049 31.378 31.700 -0.618 0.000 0.913 188 P HA 0.168 nan 4.420 nan 0.000 0.271 188 P C 0.791 177.948 177.300 -0.238 0.000 1.216 188 P CA -0.151 62.739 63.100 -0.350 0.000 0.776 188 P CB 1.325 32.726 31.700 -0.499 0.000 0.881 189 R N 2.575 122.979 120.500 -0.160 0.000 2.075 189 R HA 0.009 4.357 4.340 0.012 0.000 0.226 189 R C 0.485 176.725 176.300 -0.100 0.000 1.114 189 R CA 0.934 56.972 56.100 -0.103 0.000 0.972 189 R CB 0.258 30.516 30.300 -0.070 0.000 0.869 189 R HN 0.469 nan 8.270 nan 0.000 0.437 190 R N 0.116 120.545 120.500 -0.119 0.000 2.480 190 R HA 0.389 4.736 4.340 0.012 0.000 0.306 190 R C -1.676 174.528 176.300 -0.160 0.000 0.958 190 R CA -0.480 55.557 56.100 -0.104 0.000 0.861 190 R CB 2.717 32.977 30.300 -0.067 0.000 1.171 190 R HN -0.021 nan 8.270 nan 0.000 0.445 191 V N 4.805 124.619 119.914 -0.166 0.000 2.760 191 V HA 0.498 4.626 4.120 0.012 0.000 0.309 191 V C -1.774 174.251 176.094 -0.114 0.000 1.077 191 V CA -0.971 61.189 62.300 -0.232 0.000 0.910 191 V CB 2.067 33.593 31.823 -0.494 0.000 1.008 191 V HN 0.591 nan 8.190 nan 0.000 0.424 192 L N 6.693 127.862 121.223 -0.090 0.000 2.280 192 L HA 0.746 5.093 4.340 0.012 0.000 0.287 192 L C 0.250 177.115 176.870 -0.010 0.000 1.023 192 L CA 0.324 55.157 54.840 -0.012 0.000 0.819 192 L CB 1.584 43.653 42.059 0.015 0.000 1.212 192 L HN 0.923 nan 8.230 nan 0.000 0.420 193 T N 2.543 117.121 114.554 0.040 0.000 2.744 193 T HA 0.629 4.986 4.350 0.012 0.000 0.291 193 T C -0.289 174.449 174.700 0.063 0.000 0.957 193 T CA -0.667 61.466 62.100 0.054 0.000 1.002 193 T CB 0.953 69.887 68.868 0.110 0.000 0.919 193 T HN 0.318 nan 8.240 nan 0.000 0.468 194 V N 3.558 123.499 119.914 0.045 0.000 2.347 194 V HA 0.835 4.962 4.120 0.012 0.000 0.280 194 V C 0.794 176.933 176.094 0.074 0.000 1.021 194 V CA 0.101 62.445 62.300 0.074 0.000 0.847 194 V CB 0.324 32.175 31.823 0.046 0.000 0.990 194 V HN 1.499 nan 8.190 nan 0.000 0.444 195 G N 3.347 112.226 108.800 0.131 0.000 2.379 195 G HA2 0.338 4.305 3.960 0.012 0.000 0.609 195 G HA3 0.338 4.305 3.960 0.012 0.000 0.609 195 G C 0.198 175.128 174.900 0.051 0.000 1.484 195 G CA -0.285 44.891 45.100 0.128 0.000 0.921 195 G HN 0.977 nan 8.290 nan 0.000 0.658 196 G N -0.330 108.396 108.800 -0.123 0.000 3.126 196 G HA2 0.573 4.540 3.960 0.012 0.000 0.224 196 G HA3 0.573 4.540 3.960 0.012 0.000 0.224 196 G C 0.993 175.704 174.900 -0.315 0.000 1.142 196 G CA 1.202 45.983 45.100 -0.532 0.000 0.759 196 G HN 1.332 nan 8.290 nan 0.000 0.550 197 G N 0.099 108.817 108.800 -0.136 0.000 2.563 197 G HA2 0.368 4.335 3.960 0.012 0.000 0.283 197 G HA3 0.368 4.335 3.960 0.012 0.000 0.283 197 G C 0.829 175.744 174.900 0.025 0.000 1.309 197 G CA -0.196 44.911 45.100 0.012 0.000 1.022 197 G HN 0.240 nan 8.290 nan 0.000 0.501 198 F N -0.982 118.979 119.950 0.018 0.000 2.234 198 F HA 0.051 4.585 4.527 0.011 0.000 0.299 198 F C 2.105 177.934 175.800 0.047 0.000 1.087 198 F CA 0.880 58.881 58.000 0.001 0.000 1.340 198 F CB -0.487 38.542 39.000 0.048 0.000 1.031 198 F HN 0.186 nan 8.300 nan 0.000 0.500 199 I N 0.144 120.242 120.570 -0.786 0.000 2.179 199 I HA -0.260 3.917 4.170 0.012 0.000 0.242 199 I C 2.866 178.950 176.117 -0.055 0.000 1.088 199 I CA 1.541 62.573 61.300 -0.447 0.000 1.357 199 I CB -0.775 36.930 38.000 -0.493 0.000 1.051 199 I HN 0.354 nan 8.210 nan 0.000 0.409 200 S N 0.334 115.990 115.700 -0.074 0.000 2.348 200 S HA -0.155 4.322 4.470 0.012 0.000 0.221 200 S C 2.140 176.766 174.600 0.043 0.000 1.033 200 S CA 1.552 59.759 58.200 0.012 0.000 1.010 200 S CB -0.264 62.929 63.200 -0.012 0.000 0.891 200 S HN 0.211 nan 8.310 nan 0.000 0.442 201 V N 1.656 121.569 119.914 -0.003 0.000 2.287 201 V HA -0.187 3.940 4.120 0.012 0.000 0.248 201 V C 2.439 178.535 176.094 0.004 0.000 1.053 201 V CA 2.267 64.562 62.300 -0.008 0.000 1.027 201 V CB -0.809 30.984 31.823 -0.050 0.000 0.646 201 V HN 0.527 nan 8.190 nan 0.000 0.447 202 E N -0.829 119.375 120.200 0.008 0.000 2.077 202 E HA -0.190 4.167 4.350 0.012 0.000 0.193 202 E C 2.065 178.570 176.600 -0.159 0.000 0.989 202 E CA 1.395 57.768 56.400 -0.044 0.000 0.800 202 E CB -0.199 29.491 29.700 -0.017 0.000 0.746 202 E HN 0.575 nan 8.360 nan 0.000 0.452 203 F N 0.743 120.602 119.950 -0.152 0.000 2.186 203 F HA -0.125 4.409 4.527 0.012 0.000 0.299 203 F C 2.310 177.991 175.800 -0.197 0.000 1.090 203 F CA 1.032 58.860 58.000 -0.286 0.000 1.307 203 F CB -0.361 38.476 39.000 -0.272 0.000 1.019 203 F HN 0.004 nan 8.300 nan 0.000 0.489 204 A N 0.035 122.947 122.820 0.153 0.000 1.908 204 A HA -0.142 4.185 4.320 0.012 0.000 0.218 204 A C 2.544 180.184 177.584 0.094 0.000 1.181 204 A CA 1.925 54.065 52.037 0.173 0.000 0.627 204 A CB -1.596 17.469 19.000 0.109 0.000 0.818 204 A HN 0.413 nan 8.150 nan 0.000 0.445 205 G N -0.189 108.619 108.800 0.013 0.000 2.403 205 G HA2 -0.111 3.856 3.960 0.012 0.000 0.216 205 G HA3 -0.111 3.856 3.960 0.012 0.000 0.216 205 G C 1.515 176.418 174.900 0.005 0.000 1.154 205 G CA 0.947 46.048 45.100 0.002 0.000 0.784 205 G HN 0.482 nan 8.290 nan 0.000 0.538 206 I N 0.052 120.568 120.570 -0.091 0.000 2.127 206 I HA -0.190 3.987 4.170 0.012 0.000 0.241 206 I C 2.397 178.575 176.117 0.102 0.000 1.075 206 I CA 1.172 62.434 61.300 -0.064 0.000 1.334 206 I CB -0.365 37.410 38.000 -0.374 0.000 1.040 206 I HN 0.047 nan 8.210 nan 0.000 0.405 207 F N 0.972 121.014 119.950 0.154 0.000 2.293 207 F HA -0.162 4.372 4.527 0.011 0.000 0.300 207 F C 2.281 178.121 175.800 0.066 0.000 1.086 207 F CA 1.296 59.343 58.000 0.078 0.000 1.375 207 F CB -1.118 37.886 39.000 0.007 0.000 1.045 207 F HN 0.169 nan 8.300 nan 0.000 0.516 208 N N 0.464 119.294 118.700 0.216 0.000 2.244 208 N HA -0.112 4.635 4.740 0.012 0.000 0.183 208 N C 1.767 177.329 175.510 0.087 0.000 1.016 208 N CA 1.268 54.391 53.050 0.121 0.000 0.866 208 N CB -0.160 38.370 38.487 0.072 0.000 0.980 208 N HN 0.154 nan 8.380 nan 0.000 0.430 209 A N -1.107 121.774 122.820 0.102 0.000 1.935 209 A HA 0.044 4.371 4.320 0.012 0.000 0.214 209 A C 1.290 178.821 177.584 -0.088 0.000 1.178 209 A CA 0.714 52.745 52.037 -0.011 0.000 0.640 209 A CB -0.631 18.342 19.000 -0.045 0.000 0.825 209 A HN 0.434 nan 8.150 nan 0.000 0.447 210 Y N 1.038 121.424 120.300 0.145 0.000 2.466 210 Y HA 0.117 4.674 4.550 0.012 0.000 0.272 210 Y C 0.975 176.921 175.900 0.076 0.000 1.169 210 Y CA 0.075 58.280 58.100 0.175 0.000 1.285 210 Y CB 0.091 38.779 38.460 0.379 0.000 1.078 210 Y HN 0.307 nan 8.280 nan 0.000 0.523 211 K N 2.215 122.695 120.400 0.133 0.000 2.382 211 K HA 0.155 4.483 4.320 0.012 0.000 0.275 211 K C -2.672 173.949 176.600 0.034 0.000 1.009 211 K CA -1.486 54.831 56.287 0.050 0.000 0.970 211 K CB 0.269 32.788 32.500 0.032 0.000 0.934 211 K HN -0.041 nan 8.250 nan 0.000 0.479 212 P HA 0.191 nan 4.420 nan 0.000 0.274 212 P C -2.543 174.761 177.300 0.008 0.000 1.256 212 P CA -1.509 61.600 63.100 0.015 0.000 0.795 212 P CB -0.634 31.067 31.700 0.002 0.000 1.038 213 P HA -0.009 nan 4.420 nan 0.000 0.261 213 P C 1.107 178.407 177.300 0.000 0.000 1.173 213 P CA 1.624 64.729 63.100 0.008 0.000 0.760 213 P CB -0.408 31.299 31.700 0.011 0.000 0.783 214 G N 1.976 110.775 108.800 -0.001 0.000 2.184 214 G HA2 -0.202 3.765 3.960 0.012 0.000 0.264 214 G HA3 -0.202 3.765 3.960 0.012 0.000 0.264 214 G C 0.692 175.585 174.900 -0.011 0.000 0.975 214 G CA -0.013 45.084 45.100 -0.006 0.000 0.642 214 G HN 0.906 nan 8.290 nan 0.000 0.536 215 G N -0.622 108.170 108.800 -0.012 0.000 2.636 215 G HA2 0.527 4.494 3.960 0.012 0.000 0.246 215 G HA3 0.527 4.494 3.960 0.012 0.000 0.246 215 G C -0.160 174.731 174.900 -0.016 0.000 1.216 215 G CA 0.718 45.806 45.100 -0.020 0.000 0.854 215 G HN 0.859 nan 8.290 nan 0.000 0.572 216 K N -0.292 120.094 120.400 -0.022 0.000 2.565 216 K HA 0.415 4.742 4.320 0.012 0.000 0.251 216 K C -1.066 175.525 176.600 -0.016 0.000 0.956 216 K CA -0.541 55.736 56.287 -0.015 0.000 0.809 216 K CB 1.845 34.335 32.500 -0.016 0.000 1.267 216 K HN 0.321 nan 8.250 nan 0.000 0.438 217 V N 3.664 123.581 119.914 0.005 0.000 2.465 217 V HA 0.528 4.655 4.120 0.012 0.000 0.279 217 V C -0.315 175.790 176.094 0.018 0.000 1.045 217 V CA -0.397 61.917 62.300 0.023 0.000 0.938 217 V CB 1.543 33.415 31.823 0.081 0.000 0.986 217 V HN 0.855 nan 8.190 nan 0.000 0.467 218 T N 6.218 120.784 114.554 0.020 0.000 2.824 218 T HA 0.615 4.972 4.350 0.012 0.000 0.282 218 T C -0.626 174.102 174.700 0.047 0.000 0.993 218 T CA -0.334 61.782 62.100 0.026 0.000 0.967 218 T CB 1.616 70.500 68.868 0.027 0.000 0.960 218 T HN 0.527 nan 8.240 nan 0.000 0.441 219 L N 3.753 125.003 121.223 0.045 0.000 2.329 219 L HA 0.810 5.157 4.340 0.012 0.000 0.279 219 L C -0.393 176.520 176.870 0.072 0.000 1.014 219 L CA -0.564 54.312 54.840 0.061 0.000 0.814 219 L CB 0.644 42.731 42.059 0.047 0.000 1.257 219 L HN 0.992 nan 8.230 nan 0.000 0.424 220 C N 2.609 121.977 119.300 0.114 0.000 2.707 220 C HA 0.758 5.226 4.460 0.012 0.000 0.313 220 C C -0.994 174.127 174.990 0.219 0.000 1.209 220 C CA -0.957 58.143 59.018 0.136 0.000 1.635 220 C CB 1.118 28.968 27.740 0.183 0.000 2.206 220 C HN 0.828 nan 8.230 nan 0.000 0.485 221 Y N 2.092 122.411 120.300 0.030 0.000 2.479 221 Y HA 0.526 5.082 4.550 0.010 0.000 0.338 221 Y C 1.072 176.989 175.900 0.029 0.000 1.055 221 Y CA -1.117 57.002 58.100 0.032 0.000 1.023 221 Y CB 1.484 39.958 38.460 0.023 0.000 1.287 221 Y HN 0.928 nan 8.280 nan 0.000 0.447 222 R N 1.869 122.059 120.500 -0.517 0.000 2.236 222 R HA 0.150 4.497 4.340 0.012 0.000 0.208 222 R C -0.749 175.255 176.300 -0.494 0.000 1.036 222 R CA 0.789 56.656 56.100 -0.388 0.000 1.001 222 R CB -0.146 30.007 30.300 -0.246 0.000 0.896 222 R HN 0.613 nan 8.270 nan 0.000 0.464 223 N N 0.151 118.280 118.700 -0.951 0.000 2.725 223 N HA 0.073 4.820 4.740 0.012 0.000 0.312 223 N C -0.147 175.285 175.510 -0.130 0.000 1.295 223 N CA -0.686 52.082 53.050 -0.470 0.000 0.914 223 N CB 0.496 38.766 38.487 -0.362 0.000 1.177 223 N HN -0.068 nan 8.380 nan 0.000 0.601 224 N N -0.569 118.144 118.700 0.022 0.000 2.446 224 N HA 0.122 4.869 4.740 0.012 0.000 0.179 224 N C -1.177 174.413 175.510 0.133 0.000 1.054 224 N CA 0.476 53.562 53.050 0.060 0.000 0.905 224 N CB 0.206 38.713 38.487 0.034 0.000 0.973 224 N HN 0.308 nan 8.380 nan 0.000 0.448 225 L N 0.898 122.269 121.223 0.247 0.000 2.543 225 L HA 0.415 4.762 4.340 0.012 0.000 0.265 225 L C -0.509 176.460 176.870 0.165 0.000 0.945 225 L CA -0.954 53.994 54.840 0.179 0.000 0.869 225 L CB 1.187 43.309 42.059 0.106 0.000 1.294 225 L HN 0.129 nan 8.230 nan 0.000 0.405 226 I N 2.043 122.611 120.570 -0.003 0.000 3.327 226 I HA 0.257 4.434 4.170 0.012 0.000 0.280 226 I C 0.406 176.400 176.117 -0.204 0.000 1.207 226 I CA -0.623 60.509 61.300 -0.281 0.000 1.280 226 I CB 0.187 38.072 38.000 -0.191 0.000 1.417 226 I HN 0.730 nan 8.210 nan 0.000 0.639 227 L N 0.079 121.160 121.223 -0.238 0.000 3.660 227 L HA -0.197 4.151 4.340 0.012 0.000 0.440 227 L C 0.662 177.620 176.870 0.148 0.000 1.262 227 L CA 0.329 55.143 54.840 -0.044 0.000 0.837 227 L CB -1.492 40.444 42.059 -0.204 0.000 1.689 227 L HN 0.757 nan 8.230 nan 0.000 0.890 228 R N 0.706 121.242 120.500 0.060 0.000 2.585 228 R HA 0.241 4.589 4.340 0.012 0.000 0.275 228 R C 1.470 177.857 176.300 0.145 0.000 1.018 228 R CA 1.421 57.591 56.100 0.117 0.000 1.072 228 R CB 0.350 30.730 30.300 0.135 0.000 0.953 228 R HN 0.495 nan 8.270 nan 0.000 0.419 229 G N 2.814 111.648 108.800 0.058 0.000 2.241 229 G HA2 -0.291 3.677 3.960 0.012 0.000 0.244 229 G HA3 -0.291 3.677 3.960 0.012 0.000 0.244 229 G C -0.097 174.652 174.900 -0.250 0.000 0.998 229 G CA -0.037 45.007 45.100 -0.094 0.000 0.621 229 G HN 0.507 nan 8.290 nan 0.000 0.519 230 F N 1.385 121.298 119.950 -0.062 0.000 2.410 230 F HA 0.520 5.054 4.527 0.011 0.000 0.324 230 F C 0.854 176.555 175.800 -0.165 0.000 1.093 230 F CA -0.434 57.501 58.000 -0.108 0.000 1.028 230 F CB 0.601 39.553 39.000 -0.080 0.000 1.309 230 F HN 0.014 nan 8.300 nan 0.000 0.499 231 D N 1.344 121.703 120.400 -0.069 0.000 2.488 231 D HA -0.081 4.566 4.640 0.012 0.000 0.238 231 D C 0.792 177.077 176.300 -0.025 0.000 1.138 231 D CA 0.315 54.205 54.000 -0.183 0.000 0.873 231 D CB 0.974 41.613 40.800 -0.269 0.000 1.183 231 D HN 0.737 nan 8.370 nan 0.000 0.458 232 E N 1.953 122.151 120.200 -0.004 0.000 2.051 232 E HA -0.169 4.188 4.350 0.012 0.000 0.192 232 E C 1.509 178.128 176.600 0.032 0.000 0.991 232 E CA 1.298 57.716 56.400 0.030 0.000 0.799 232 E CB 0.194 29.922 29.700 0.047 0.000 0.748 232 E HN 0.571 nan 8.360 nan 0.000 0.449 233 T N 1.213 115.796 114.554 0.047 0.000 2.699 233 T HA -0.189 4.168 4.350 0.012 0.000 0.268 233 T C 1.857 176.567 174.700 0.017 0.000 1.036 233 T CA 1.440 63.568 62.100 0.047 0.000 1.147 233 T CB -0.185 68.732 68.868 0.083 0.000 0.862 233 T HN 0.193 nan 8.240 nan 0.000 0.446 234 I N 0.264 120.836 120.570 0.004 0.000 2.286 234 I HA -0.107 4.070 4.170 0.012 0.000 0.245 234 I C 2.735 178.828 176.117 -0.040 0.000 1.104 234 I CA 1.049 62.333 61.300 -0.027 0.000 1.397 234 I CB -0.238 37.746 38.000 -0.026 0.000 1.072 234 I HN 0.113 nan 8.210 nan 0.000 0.417 235 R N 0.739 121.229 120.500 -0.017 0.000 2.096 235 R HA -0.212 4.135 4.340 0.012 0.000 0.240 235 R C 2.160 178.446 176.300 -0.024 0.000 1.139 235 R CA 1.721 57.806 56.100 -0.026 0.000 0.952 235 R CB -0.330 29.976 30.300 0.009 0.000 0.854 235 R HN 0.422 nan 8.270 nan 0.000 0.436 236 E N -0.143 120.054 120.200 -0.006 0.000 2.106 236 E HA -0.200 4.157 4.350 0.012 0.000 0.192 236 E C 1.904 178.497 176.600 -0.011 0.000 0.984 236 E CA 0.972 57.370 56.400 -0.003 0.000 0.806 236 E CB 0.081 29.786 29.700 0.008 0.000 0.750 236 E HN 0.195 nan 8.360 nan 0.000 0.458 237 E N 0.674 120.865 120.200 -0.014 0.000 2.072 237 E HA -0.117 4.240 4.350 0.012 0.000 0.190 237 E C 1.938 178.521 176.600 -0.029 0.000 0.982 237 E CA 0.517 56.908 56.400 -0.016 0.000 0.803 237 E CB -0.195 29.495 29.700 -0.016 0.000 0.755 237 E HN 0.068 nan 8.360 nan 0.000 0.453 238 V N 0.033 119.915 119.914 -0.053 0.000 2.407 238 V HA -0.250 3.877 4.120 0.012 0.000 0.248 238 V C 1.938 178.000 176.094 -0.054 0.000 1.055 238 V CA 2.473 64.733 62.300 -0.067 0.000 1.049 238 V CB -0.685 31.073 31.823 -0.109 0.000 0.662 238 V HN 0.408 nan 8.190 nan 0.000 0.455 239 T N 0.170 114.695 114.554 -0.049 0.000 2.665 239 T HA -0.258 4.100 4.350 0.012 0.000 0.268 239 T C 1.828 176.504 174.700 -0.040 0.000 1.035 239 T CA 2.115 64.191 62.100 -0.040 0.000 1.151 239 T CB -0.266 68.586 68.868 -0.026 0.000 0.862 239 T HN 0.540 nan 8.240 nan 0.000 0.438 240 K N 0.788 121.170 120.400 -0.031 0.000 2.155 240 K HA -0.012 4.315 4.320 0.012 0.000 0.203 240 K C 2.467 179.034 176.600 -0.056 0.000 1.052 240 K CA 0.933 57.199 56.287 -0.034 0.000 0.948 240 K CB -0.101 32.393 32.500 -0.010 0.000 0.728 240 K HN 0.499 nan 8.250 nan 0.000 0.448 241 Q N 0.442 120.227 119.800 -0.025 0.000 2.331 241 Q HA 0.043 4.390 4.340 0.012 0.000 0.203 241 Q C 2.032 177.979 176.000 -0.088 0.000 0.944 241 Q CA 0.473 56.275 55.803 -0.002 0.000 0.892 241 Q CB 0.104 28.914 28.738 0.120 0.000 0.983 241 Q HN 0.269 nan 8.270 nan 0.000 0.482 242 L N -0.085 121.093 121.223 -0.075 0.000 2.095 242 L HA -0.094 4.253 4.340 0.012 0.000 0.204 242 L C 2.290 179.093 176.870 -0.112 0.000 1.080 242 L CA 1.120 55.913 54.840 -0.077 0.000 0.759 242 L CB -0.496 41.532 42.059 -0.052 0.000 0.914 242 L HN 0.142 nan 8.230 nan 0.000 0.439 243 T N 0.154 114.641 114.554 -0.110 0.000 2.759 243 T HA -0.189 4.168 4.350 0.012 0.000 0.269 243 T C 1.968 176.552 174.700 -0.192 0.000 1.042 243 T CA 1.375 63.405 62.100 -0.118 0.000 1.140 243 T CB -0.249 68.566 68.868 -0.088 0.000 0.864 243 T HN 0.429 nan 8.240 nan 0.000 0.455 244 A N 1.657 124.290 122.820 -0.312 0.000 2.015 244 A HA -0.018 4.309 4.320 0.012 0.000 0.219 244 A C 2.007 179.258 177.584 -0.554 0.000 1.163 244 A CA 1.127 52.844 52.037 -0.533 0.000 0.646 244 A CB -0.462 17.952 19.000 -0.976 0.000 0.806 244 A HN 0.385 nan 8.150 nan 0.000 0.448 245 N N -0.741 117.710 118.700 -0.416 0.000 2.313 245 N HA 0.216 4.964 4.740 0.012 0.000 0.207 245 N C 0.923 176.361 175.510 -0.120 0.000 1.141 245 N CA 0.902 53.817 53.050 -0.225 0.000 0.830 245 N CB -0.011 38.406 38.487 -0.116 0.000 1.008 245 N HN 0.536 nan 8.380 nan 0.000 0.481 246 G N -0.170 108.556 108.800 -0.122 0.000 2.175 246 G HA2 -0.245 3.722 3.960 0.012 0.000 0.244 246 G HA3 -0.245 3.722 3.960 0.012 0.000 0.244 246 G C 0.082 174.954 174.900 -0.047 0.000 0.982 246 G CA -0.011 45.046 45.100 -0.072 0.000 0.641 246 G HN 0.317 nan 8.290 nan 0.000 0.527 247 I N 1.383 121.924 120.570 -0.048 0.000 2.441 247 I HA 0.390 4.568 4.170 0.012 0.000 0.287 247 I C 0.610 176.708 176.117 -0.031 0.000 1.049 247 I CA -0.500 60.786 61.300 -0.023 0.000 1.381 247 I CB 1.348 39.341 38.000 -0.012 0.000 1.409 247 I HN 0.286 nan 8.210 nan 0.000 0.523 248 E N 7.557 127.745 120.200 -0.020 0.000 2.167 248 E HA 0.291 4.648 4.350 0.012 0.000 0.284 248 E C -1.079 175.510 176.600 -0.018 0.000 1.016 248 E CA -0.471 55.914 56.400 -0.025 0.000 0.817 248 E CB 0.719 30.404 29.700 -0.025 0.000 1.080 248 E HN 0.329 nan 8.360 nan 0.000 0.397 249 I N 5.784 126.339 120.570 -0.024 0.000 2.307 249 I HA 0.216 4.393 4.170 0.012 0.000 0.289 249 I C -0.051 176.053 176.117 -0.023 0.000 1.021 249 I CA -0.402 60.891 61.300 -0.013 0.000 1.224 249 I CB 0.820 38.814 38.000 -0.011 0.000 1.376 249 I HN 0.786 nan 8.210 nan 0.000 0.470 250 M N 6.619 126.204 119.600 -0.025 0.000 2.628 250 M HA 0.178 4.665 4.480 0.012 0.000 0.327 250 M C 0.187 176.458 176.300 -0.049 0.000 1.223 250 M CA -0.386 54.868 55.300 -0.077 0.000 1.221 250 M CB 0.646 33.156 32.600 -0.151 0.000 1.202 250 M HN 0.642 nan 8.290 nan 0.000 0.473 251 T N -1.265 113.276 114.554 -0.022 0.000 2.816 251 T HA 0.335 4.692 4.350 0.012 0.000 0.282 251 T C 0.811 175.480 174.700 -0.052 0.000 0.993 251 T CA -0.602 61.505 62.100 0.012 0.000 0.994 251 T CB 0.747 69.650 68.868 0.058 0.000 1.025 251 T HN 0.686 nan 8.240 nan 0.000 0.529 252 N N 0.829 119.489 118.700 -0.068 0.000 2.747 252 N HA -0.136 4.611 4.740 0.012 0.000 0.249 252 N C -0.880 174.574 175.510 -0.093 0.000 1.107 252 N CA 0.923 53.919 53.050 -0.090 0.000 0.707 252 N CB -0.764 37.682 38.487 -0.068 0.000 1.054 252 N HN 0.767 nan 8.380 nan 0.000 0.555 253 E N 0.297 120.445 120.200 -0.088 0.000 2.308 253 E HA 0.442 4.799 4.350 0.012 0.000 0.275 253 E C -0.838 175.826 176.600 0.106 0.000 0.890 253 E CA -0.600 55.761 56.400 -0.064 0.000 0.754 253 E CB 2.116 31.612 29.700 -0.341 0.000 1.207 253 E HN 0.152 nan 8.360 nan 0.000 0.426 254 N N 1.911 120.767 118.700 0.261 0.000 2.336 254 N HA 0.395 5.143 4.740 0.012 0.000 0.290 254 N C -2.993 172.665 175.510 0.245 0.000 1.058 254 N CA -1.914 51.270 53.050 0.223 0.000 0.865 254 N CB 2.143 40.674 38.487 0.074 0.000 1.581 254 N HN -0.002 nan 8.380 nan 0.000 0.480 255 P HA 0.158 nan 4.420 nan 0.000 0.267 255 P C -0.525 176.693 177.300 -0.136 0.000 1.209 255 P CA 0.061 62.987 63.100 -0.290 0.000 0.763 255 P CB 0.938 32.462 31.700 -0.294 0.000 0.816 256 A N 3.871 126.607 122.820 -0.140 0.000 2.197 256 A HA 0.165 4.492 4.320 0.012 0.000 0.210 256 A C 0.654 178.191 177.584 -0.078 0.000 1.180 256 A CA 0.839 52.834 52.037 -0.071 0.000 0.846 256 A CB -0.097 18.886 19.000 -0.029 0.000 0.884 256 A HN 0.483 nan 8.150 nan 0.000 0.487 257 K N -0.599 119.725 120.400 -0.126 0.000 2.569 257 K HA 0.511 4.838 4.320 0.012 0.000 0.259 257 K C -2.284 174.242 176.600 -0.122 0.000 0.932 257 K CA -0.372 55.863 56.287 -0.087 0.000 0.833 257 K CB 2.073 34.543 32.500 -0.050 0.000 1.340 257 K HN -0.072 nan 8.250 nan 0.000 0.429 258 V N 2.983 122.865 119.914 -0.052 0.000 2.483 258 V HA 0.499 4.626 4.120 0.012 0.000 0.297 258 V C -0.674 175.457 176.094 0.061 0.000 1.027 258 V CA -0.628 61.652 62.300 -0.033 0.000 0.855 258 V CB 1.569 33.381 31.823 -0.018 0.000 0.995 258 V HN 0.878 nan 8.190 nan 0.000 0.424 259 S N 5.175 120.889 115.700 0.023 0.000 2.568 259 S HA 0.742 5.219 4.470 0.012 0.000 0.293 259 S C -0.943 173.563 174.600 -0.157 0.000 1.089 259 S CA -0.799 57.390 58.200 -0.020 0.000 0.945 259 S CB 2.054 65.270 63.200 0.027 0.000 1.077 259 S HN 0.614 nan 8.310 nan 0.000 0.485 260 L N 2.809 123.809 121.223 -0.371 0.000 2.265 260 L HA 0.426 4.773 4.340 0.012 0.000 0.288 260 L C -0.543 176.212 176.870 -0.190 0.000 1.058 260 L CA -0.583 54.021 54.840 -0.393 0.000 0.809 260 L CB 0.716 42.382 42.059 -0.656 0.000 1.179 260 L HN 0.770 nan 8.230 nan 0.000 0.429 261 N N 1.741 120.365 118.700 -0.127 0.000 2.503 261 N HA 0.013 4.761 4.740 0.012 0.000 0.267 261 N C 1.107 176.568 175.510 -0.081 0.000 1.214 261 N CA 0.113 53.108 53.050 -0.092 0.000 0.959 261 N CB 1.450 39.896 38.487 -0.069 0.000 1.142 261 N HN 0.603 nan 8.380 nan 0.000 0.455 262 T N -1.128 113.388 114.554 -0.065 0.000 2.881 262 T HA -0.175 4.183 4.350 0.012 0.000 0.270 262 T C 0.869 175.546 174.700 -0.040 0.000 1.068 262 T CA 1.423 63.494 62.100 -0.049 0.000 1.131 262 T CB -0.218 68.627 68.868 -0.038 0.000 0.871 262 T HN 0.610 nan 8.240 nan 0.000 0.479 263 D N -0.087 120.289 120.400 -0.041 0.000 2.363 263 D HA 0.229 4.877 4.640 0.012 0.000 0.226 263 D C 1.639 177.918 176.300 -0.034 0.000 1.020 263 D CA 0.850 54.830 54.000 -0.032 0.000 0.892 263 D CB -0.787 39.995 40.800 -0.030 0.000 0.900 263 D HN 0.626 nan 8.370 nan 0.000 0.531 264 G N -0.129 108.644 108.800 -0.044 0.000 2.234 264 G HA2 -0.301 3.666 3.960 0.012 0.000 0.235 264 G HA3 -0.301 3.666 3.960 0.012 0.000 0.235 264 G C 0.535 175.404 174.900 -0.052 0.000 0.997 264 G CA 0.418 45.492 45.100 -0.043 0.000 0.623 264 G HN 0.884 nan 8.290 nan 0.000 0.514 265 S N -0.249 115.421 115.700 -0.050 0.000 2.606 265 S HA 0.669 5.146 4.470 0.012 0.000 0.257 265 S C -0.045 174.522 174.600 -0.056 0.000 1.327 265 S CA 0.461 58.632 58.200 -0.049 0.000 0.984 265 S CB 1.617 64.795 63.200 -0.036 0.000 0.941 265 S HN 0.362 nan 8.310 nan 0.000 0.576 266 K N 0.469 120.843 120.400 -0.042 0.000 2.292 266 K HA 0.419 4.746 4.320 0.012 0.000 0.257 266 K C -1.318 175.288 176.600 0.009 0.000 0.940 266 K CA -0.426 55.837 56.287 -0.041 0.000 0.811 266 K CB 1.277 33.745 32.500 -0.053 0.000 1.120 266 K HN 0.811 nan 8.250 nan 0.000 0.428 267 H N 1.771 120.787 119.070 -0.090 0.000 2.638 267 H HA 0.485 5.049 4.556 0.013 0.000 0.303 267 H C -1.211 174.060 175.328 -0.095 0.000 1.034 267 H CA -0.679 55.325 56.048 -0.073 0.000 1.225 267 H CB 0.569 30.293 29.762 -0.062 0.000 1.394 267 H HN 0.230 nan 8.280 nan 0.000 0.477 268 V N 5.812 125.479 119.914 -0.412 0.000 2.383 268 V HA 0.268 4.395 4.120 0.012 0.000 0.275 268 V C 0.193 175.941 176.094 -0.577 0.000 1.036 268 V CA -0.516 61.505 62.300 -0.466 0.000 0.889 268 V CB 1.373 32.891 31.823 -0.508 0.000 0.985 268 V HN 0.879 nan 8.190 nan 0.000 0.459 269 T N 6.045 120.322 114.554 -0.462 0.000 2.767 269 T HA 0.612 4.970 4.350 0.012 0.000 0.284 269 T C -0.378 174.122 174.700 -0.334 0.000 0.973 269 T CA -0.052 61.875 62.100 -0.288 0.000 0.996 269 T CB 0.527 69.318 68.868 -0.129 0.000 0.927 269 T HN 0.276 nan 8.240 nan 0.000 0.456 270 F N 1.054 120.958 119.950 -0.076 0.000 2.380 270 F HA 0.312 4.848 4.527 0.015 0.000 0.321 270 F C 1.949 177.726 175.800 -0.038 0.000 1.103 270 F CA -0.793 57.176 58.000 -0.052 0.000 1.067 270 F CB 0.707 39.677 39.000 -0.050 0.000 1.265 270 F HN 0.643 nan 8.300 nan 0.000 0.517 271 E N 0.140 120.440 120.200 0.168 0.000 2.171 271 E HA -0.207 4.150 4.350 0.012 0.000 0.197 271 E C 1.948 178.592 176.600 0.072 0.000 0.997 271 E CA 1.687 58.137 56.400 0.083 0.000 0.810 271 E CB -0.165 29.570 29.700 0.058 0.000 0.738 271 E HN 0.615 nan 8.360 nan 0.000 0.467 272 S N -0.601 115.153 115.700 0.090 0.000 2.595 272 S HA 0.035 4.512 4.470 0.012 0.000 0.235 272 S C 1.712 176.341 174.600 0.050 0.000 0.974 272 S CA 0.511 58.738 58.200 0.044 0.000 0.942 272 S CB -0.000 63.203 63.200 0.005 0.000 0.766 272 S HN 0.431 nan 8.310 nan 0.000 0.536 273 G N 1.141 109.986 108.800 0.075 0.000 2.189 273 G HA2 -0.380 3.587 3.960 0.012 0.000 0.267 273 G HA3 -0.380 3.587 3.960 0.012 0.000 0.267 273 G C 0.070 175.019 174.900 0.081 0.000 0.975 273 G CA 0.622 45.761 45.100 0.066 0.000 0.644 273 G HN 0.846 nan 8.290 nan 0.000 0.537 274 K N 1.251 121.712 120.400 0.103 0.000 2.319 274 K HA 0.512 4.839 4.320 0.012 0.000 0.265 274 K C 0.846 177.583 176.600 0.229 0.000 1.000 274 K CA 0.558 56.907 56.287 0.102 0.000 0.943 274 K CB 0.347 32.840 32.500 -0.013 0.000 0.950 274 K HN 0.410 nan 8.250 nan 0.000 0.485 275 T N 0.920 115.565 114.554 0.153 0.000 2.916 275 T HA 0.662 5.019 4.350 0.012 0.000 0.292 275 T C -1.162 173.606 174.700 0.114 0.000 1.064 275 T CA -1.069 61.073 62.100 0.070 0.000 1.011 275 T CB 1.424 70.235 68.868 -0.095 0.000 1.152 275 T HN 0.451 nan 8.240 nan 0.000 0.510 276 L N 0.594 121.834 121.223 0.027 0.000 2.513 276 L HA 0.547 4.894 4.340 0.012 0.000 0.261 276 L C -1.942 174.924 176.870 -0.007 0.000 0.945 276 L CA -0.398 54.488 54.840 0.076 0.000 0.848 276 L CB 2.348 44.543 42.059 0.225 0.000 1.334 276 L HN 0.792 nan 8.230 nan 0.000 0.407 277 D N 3.909 124.336 120.400 0.046 0.000 2.193 277 D HA 0.681 5.328 4.640 0.012 0.000 0.244 277 D C -0.679 175.626 176.300 0.008 0.000 1.064 277 D CA 0.110 54.138 54.000 0.048 0.000 0.845 277 D CB 2.334 43.184 40.800 0.083 0.000 1.148 277 D HN 0.469 nan 8.370 nan 0.000 0.464 278 V N -1.014 118.889 119.914 -0.018 0.000 3.188 278 V HA 0.353 4.480 4.120 0.012 0.000 0.305 278 V C 0.242 176.297 176.094 -0.066 0.000 1.232 278 V CA -0.804 61.468 62.300 -0.047 0.000 1.043 278 V CB 2.503 34.290 31.823 -0.060 0.000 1.068 278 V HN 0.316 nan 8.190 nan 0.000 0.439 279 D N 0.455 120.799 120.400 -0.094 0.000 2.194 279 D HA 0.123 4.770 4.640 0.012 0.000 0.204 279 D C 0.335 176.561 176.300 -0.124 0.000 0.964 279 D CA 1.521 55.458 54.000 -0.105 0.000 0.846 279 D CB 1.017 41.745 40.800 -0.121 0.000 0.962 279 D HN 0.383 nan 8.370 nan 0.000 0.490 280 V N 1.236 121.050 119.914 -0.167 0.000 2.733 280 V HA 0.220 4.347 4.120 0.012 0.000 0.306 280 V C -0.413 175.582 176.094 -0.166 0.000 1.084 280 V CA -0.795 61.395 62.300 -0.182 0.000 0.905 280 V CB 2.995 34.645 31.823 -0.287 0.000 1.010 280 V HN -0.260 nan 8.190 nan 0.000 0.424 281 V N 5.459 125.301 119.914 -0.120 0.000 2.334 281 V HA 0.447 4.574 4.120 0.012 0.000 0.281 281 V C 0.003 176.035 176.094 -0.104 0.000 1.016 281 V CA -0.273 61.966 62.300 -0.101 0.000 0.832 281 V CB 1.453 33.229 31.823 -0.079 0.000 0.999 281 V HN 0.888 nan 8.190 nan 0.000 0.439 282 M N 6.208 125.742 119.600 -0.110 0.000 2.063 282 M HA 0.471 4.958 4.480 0.012 0.000 0.348 282 M C -0.580 175.663 176.300 -0.094 0.000 1.180 282 M CA -0.443 54.784 55.300 -0.121 0.000 1.059 282 M CB 0.866 33.389 32.600 -0.127 0.000 1.544 282 M HN 0.465 nan 8.290 nan 0.000 0.447 283 M N 4.192 123.733 119.600 -0.098 0.000 2.143 283 M HA 0.265 4.752 4.480 0.012 0.000 0.348 283 M C -0.057 176.186 176.300 -0.095 0.000 1.375 283 M CA 0.140 55.395 55.300 -0.074 0.000 1.124 283 M CB 0.508 33.071 32.600 -0.062 0.000 1.669 283 M HN 0.780 nan 8.290 nan 0.000 0.469 284 A N 5.076 127.856 122.820 -0.066 0.000 3.176 284 A HA 0.378 4.706 4.320 0.012 0.000 0.265 284 A C 0.803 178.370 177.584 -0.029 0.000 0.936 284 A CA -0.457 51.530 52.037 -0.083 0.000 1.033 284 A CB -0.347 18.588 19.000 -0.109 0.000 1.158 284 A HN 0.944 nan 8.150 nan 0.000 0.485 285 I N -3.566 117.005 120.570 0.001 0.000 3.728 285 I HA 0.563 4.740 4.170 0.012 0.000 0.307 285 I C 0.639 176.791 176.117 0.059 0.000 1.276 285 I CA 0.486 61.816 61.300 0.051 0.000 1.285 285 I CB 0.394 38.431 38.000 0.061 0.000 1.038 285 I HN 0.385 nan 8.210 nan 0.000 0.445 286 G N 1.062 109.882 108.800 0.034 0.000 2.320 286 G HA2 0.416 4.384 3.960 0.012 0.000 0.297 286 G HA3 0.416 4.384 3.960 0.012 0.000 0.297 286 G C -1.625 173.302 174.900 0.045 0.000 1.344 286 G CA -1.083 44.051 45.100 0.056 0.000 0.851 286 G HN 0.170 nan 8.290 nan 0.000 0.567 287 R N -0.398 120.149 120.500 0.078 0.000 2.564 287 R HA 0.606 4.954 4.340 0.012 0.000 0.284 287 R C -0.272 176.102 176.300 0.124 0.000 1.031 287 R CA -0.794 55.363 56.100 0.094 0.000 0.904 287 R CB 2.161 32.524 30.300 0.105 0.000 1.199 287 R HN 0.767 nan 8.270 nan 0.000 0.443 288 I N -0.894 119.767 120.570 0.152 0.000 2.693 288 I HA 0.648 4.825 4.170 0.012 0.000 0.303 288 I C -2.540 173.679 176.117 0.169 0.000 1.025 288 I CA -3.258 58.130 61.300 0.146 0.000 1.086 288 I CB 2.103 40.184 38.000 0.135 0.000 1.268 288 I HN 0.260 nan 8.210 nan 0.000 0.440 289 P HA 0.082 nan 4.420 nan 0.000 0.264 289 P C -0.889 176.488 177.300 0.129 0.000 1.193 289 P CA -0.023 63.153 63.100 0.127 0.000 0.763 289 P CB 0.364 32.121 31.700 0.094 0.000 0.810 290 R N 2.623 123.205 120.500 0.138 0.000 2.891 290 R HA 0.145 4.492 4.340 0.012 0.000 0.248 290 R C 0.775 177.113 176.300 0.063 0.000 1.439 290 R CA 0.226 56.389 56.100 0.104 0.000 1.288 290 R CB -0.455 29.920 30.300 0.125 0.000 1.212 290 R HN 0.548 nan 8.270 nan 0.000 0.605 291 T N -1.896 112.686 114.554 0.046 0.000 2.959 291 T HA 0.046 4.403 4.350 0.012 0.000 0.254 291 T C 1.102 175.810 174.700 0.013 0.000 1.003 291 T CA -0.193 61.928 62.100 0.035 0.000 0.950 291 T CB 0.138 69.029 68.868 0.038 0.000 1.090 291 T HN 0.390 nan 8.240 nan 0.000 0.503 292 N N 2.562 121.260 118.700 -0.002 0.000 2.192 292 N HA -0.123 4.625 4.740 0.012 0.000 0.188 292 N C 0.593 176.079 175.510 -0.040 0.000 1.013 292 N CA 1.638 54.673 53.050 -0.025 0.000 0.863 292 N CB -0.189 38.273 38.487 -0.041 0.000 0.990 292 N HN 0.563 nan 8.380 nan 0.000 0.430 293 D N 0.481 120.859 120.400 -0.037 0.000 2.349 293 D HA 0.105 4.752 4.640 0.012 0.000 0.214 293 D C 1.842 178.143 176.300 0.002 0.000 1.063 293 D CA -0.007 53.967 54.000 -0.043 0.000 0.847 293 D CB 0.188 40.963 40.800 -0.042 0.000 0.933 293 D HN 0.258 nan 8.370 nan 0.000 0.513 294 L N 0.159 121.389 121.223 0.012 0.000 2.313 294 L HA -0.070 4.277 4.340 0.012 0.000 0.214 294 L C 0.251 177.124 176.870 0.004 0.000 1.119 294 L CA 0.475 55.327 54.840 0.019 0.000 0.809 294 L CB -0.103 41.971 42.059 0.025 0.000 0.933 294 L HN -0.117 nan 8.230 nan 0.000 0.449 295 Q N -0.681 119.114 119.800 -0.007 0.000 2.479 295 Q HA -0.193 4.154 4.340 0.012 0.000 0.282 295 Q C 0.958 176.952 176.000 -0.009 0.000 1.279 295 Q CA 0.514 56.309 55.803 -0.013 0.000 0.815 295 Q CB -2.179 26.549 28.738 -0.017 0.000 1.204 295 Q HN 0.465 nan 8.270 nan 0.000 0.444 296 L N -1.619 119.601 121.223 -0.005 0.000 2.187 296 L HA -0.164 4.183 4.340 0.012 0.000 0.213 296 L C 2.259 179.125 176.870 -0.007 0.000 1.100 296 L CA 1.703 56.541 54.840 -0.003 0.000 0.765 296 L CB -0.572 41.489 42.059 0.003 0.000 0.904 296 L HN 0.540 nan 8.230 nan 0.000 0.437 297 G N 0.538 109.333 108.800 -0.009 0.000 2.469 297 G HA2 -0.315 3.652 3.960 0.012 0.000 0.220 297 G HA3 -0.315 3.652 3.960 0.012 0.000 0.220 297 G C 1.257 176.149 174.900 -0.012 0.000 1.136 297 G CA 0.961 46.055 45.100 -0.010 0.000 0.759 297 G HN 0.393 nan 8.290 nan 0.000 0.562 298 N N -0.040 118.651 118.700 -0.014 0.000 2.430 298 N HA -0.078 4.670 4.740 0.012 0.000 0.186 298 N C 1.875 177.375 175.510 -0.017 0.000 1.032 298 N CA 1.496 54.537 53.050 -0.015 0.000 0.893 298 N CB 0.121 38.599 38.487 -0.016 0.000 0.957 298 N HN 0.533 nan 8.380 nan 0.000 0.442 299 V N -6.311 113.593 119.914 -0.017 0.000 3.392 299 V HA 0.528 4.655 4.120 0.012 0.000 0.285 299 V C 1.011 177.093 176.094 -0.020 0.000 1.582 299 V CA 0.256 62.543 62.300 -0.021 0.000 1.034 299 V CB 0.084 31.891 31.823 -0.026 0.000 0.846 299 V HN 0.091 nan 8.190 nan 0.000 0.431 300 G N 1.408 110.199 108.800 -0.015 0.000 2.176 300 G HA2 -0.202 3.765 3.960 0.012 0.000 0.252 300 G HA3 -0.202 3.765 3.960 0.012 0.000 0.252 300 G C 0.094 174.987 174.900 -0.011 0.000 1.024 300 G CA 0.207 45.300 45.100 -0.012 0.000 0.755 300 G HN 1.034 nan 8.290 nan 0.000 0.507 301 V N 0.931 120.838 119.914 -0.013 0.000 2.557 301 V HA 0.056 4.183 4.120 0.012 0.000 0.301 301 V C 1.300 177.394 176.094 -0.000 0.000 1.026 301 V CA 0.474 62.768 62.300 -0.010 0.000 1.137 301 V CB 0.837 32.655 31.823 -0.008 0.000 0.917 301 V HN 0.356 nan 8.190 nan 0.000 0.484 302 K N 5.452 125.854 120.400 0.003 0.000 2.322 302 K HA 0.405 4.732 4.320 0.012 0.000 0.283 302 K C -0.507 176.102 176.600 0.015 0.000 1.042 302 K CA -0.245 56.046 56.287 0.008 0.000 0.958 302 K CB 0.799 33.304 32.500 0.008 0.000 0.984 302 K HN 0.506 nan 8.250 nan 0.000 0.473 303 L N 2.524 123.756 121.223 0.016 0.000 2.334 303 L HA 0.279 4.626 4.340 0.012 0.000 0.275 303 L C 0.993 177.875 176.870 0.020 0.000 1.036 303 L CA -0.854 53.998 54.840 0.021 0.000 0.807 303 L CB 1.532 43.604 42.059 0.021 0.000 1.231 303 L HN 0.724 nan 8.230 nan 0.000 0.438 304 T N -1.670 112.898 114.554 0.022 0.000 2.766 304 T HA 0.170 4.528 4.350 0.012 0.000 0.295 304 T C -1.642 173.071 174.700 0.020 0.000 1.024 304 T CA -1.409 60.703 62.100 0.020 0.000 1.018 304 T CB 0.351 69.231 68.868 0.020 0.000 1.002 304 T HN 0.489 nan 8.240 nan 0.000 0.532 305 P HA 0.005 nan 4.420 nan 0.000 0.234 305 P C 0.654 177.968 177.300 0.023 0.000 1.162 305 P CA 0.795 63.906 63.100 0.018 0.000 0.759 305 P CB 0.109 31.819 31.700 0.016 0.000 0.813 306 K N -1.427 118.989 120.400 0.026 0.000 2.367 306 K HA 0.311 4.638 4.320 0.012 0.000 0.195 306 K C 1.397 178.021 176.600 0.040 0.000 1.060 306 K CA 0.886 57.193 56.287 0.033 0.000 1.022 306 K CB 0.150 32.670 32.500 0.033 0.000 0.894 306 K HN 0.135 nan 8.250 nan 0.000 0.540 307 G N -0.703 108.120 108.800 0.037 0.000 2.278 307 G HA2 -0.178 3.789 3.960 0.012 0.000 0.210 307 G HA3 -0.178 3.789 3.960 0.012 0.000 0.210 307 G C 0.395 175.323 174.900 0.046 0.000 1.000 307 G CA -0.303 44.823 45.100 0.043 0.000 0.635 307 G HN 0.504 nan 8.290 nan 0.000 0.495 308 G N 0.143 108.970 108.800 0.046 0.000 2.444 308 G HA2 0.574 4.542 3.960 0.012 0.000 0.268 308 G HA3 0.574 4.542 3.960 0.012 0.000 0.268 308 G C 0.422 175.347 174.900 0.041 0.000 1.203 308 G CA 0.254 45.383 45.100 0.048 0.000 0.835 308 G HN 0.961 nan 8.290 nan 0.000 0.543 309 V N 2.221 122.163 119.914 0.047 0.000 2.509 309 V HA -0.036 4.091 4.120 0.012 0.000 0.297 309 V C 0.959 177.077 176.094 0.040 0.000 1.014 309 V CA 0.354 62.680 62.300 0.043 0.000 1.127 309 V CB 0.564 32.418 31.823 0.051 0.000 0.925 309 V HN 0.830 nan 8.190 nan 0.000 0.480 310 Q N 3.816 123.636 119.800 0.033 0.000 2.332 310 Q HA 0.469 4.816 4.340 0.012 0.000 0.263 310 Q C -0.575 175.450 176.000 0.042 0.000 0.979 310 Q CA -0.228 55.594 55.803 0.031 0.000 0.885 310 Q CB 1.234 29.986 28.738 0.025 0.000 1.218 310 Q HN 0.794 nan 8.270 nan 0.000 0.405 311 V N 0.215 120.155 119.914 0.045 0.000 3.049 311 V HA 0.509 4.636 4.120 0.012 0.000 0.309 311 V C -0.891 175.240 176.094 0.063 0.000 1.148 311 V CA -1.199 61.141 62.300 0.067 0.000 0.990 311 V CB 1.840 33.714 31.823 0.084 0.000 1.039 311 V HN 0.921 nan 8.190 nan 0.000 0.430 312 D N 0.486 120.942 120.400 0.094 0.000 2.478 312 D HA 0.265 4.912 4.640 0.012 0.000 0.269 312 D C 0.771 177.122 176.300 0.086 0.000 1.232 312 D CA -0.291 53.770 54.000 0.101 0.000 1.059 312 D CB 0.564 41.457 40.800 0.156 0.000 1.104 312 D HN 0.687 nan 8.370 nan 0.000 0.566 313 E N -1.242 118.980 120.200 0.037 0.000 2.331 313 E HA -0.121 4.236 4.350 0.012 0.000 0.199 313 E C 0.598 177.027 176.600 -0.285 0.000 1.008 313 E CA 0.811 57.129 56.400 -0.138 0.000 0.843 313 E CB -0.343 29.172 29.700 -0.308 0.000 0.761 313 E HN 0.417 nan 8.360 nan 0.000 0.507 314 F N -0.088 119.904 119.950 0.069 0.000 2.668 314 F HA 0.199 4.733 4.527 0.013 0.000 0.297 314 F C 0.619 176.464 175.800 0.076 0.000 1.124 314 F CA -0.204 57.829 58.000 0.054 0.000 1.353 314 F CB 0.476 39.496 39.000 0.035 0.000 0.992 314 F HN -0.257 nan 8.300 nan 0.000 0.524 315 S N 0.025 115.845 115.700 0.200 0.000 3.490 315 S HA -0.220 4.258 4.470 0.012 0.000 0.301 315 S C 0.373 175.144 174.600 0.285 0.000 1.233 315 S CA 0.300 58.620 58.200 0.200 0.000 0.914 315 S CB -1.376 61.923 63.200 0.166 0.000 1.047 315 S HN 0.458 nan 8.310 nan 0.000 0.602 316 R N 1.954 122.620 120.500 0.276 0.000 2.297 316 R HA 0.438 4.786 4.340 0.012 0.000 0.308 316 R C 0.985 177.358 176.300 0.123 0.000 1.029 316 R CA 0.054 56.306 56.100 0.254 0.000 0.929 316 R CB 0.802 31.243 30.300 0.236 0.000 1.046 316 R HN 0.477 nan 8.270 nan 0.000 0.461 317 T N -1.508 113.074 114.554 0.046 0.000 2.770 317 T HA 0.012 4.369 4.350 0.012 0.000 0.281 317 T C 1.225 175.923 174.700 -0.004 0.000 0.981 317 T CA -0.509 61.600 62.100 0.015 0.000 0.955 317 T CB 0.568 69.425 68.868 -0.018 0.000 1.060 317 T HN 0.749 nan 8.240 nan 0.000 0.531 318 N N -0.730 117.968 118.700 -0.005 0.000 2.364 318 N HA -0.067 4.680 4.740 0.012 0.000 0.183 318 N C 0.072 175.562 175.510 -0.033 0.000 1.022 318 N CA 0.228 53.271 53.050 -0.011 0.000 0.883 318 N CB -0.258 38.226 38.487 -0.004 0.000 0.965 318 N HN 0.333 nan 8.380 nan 0.000 0.438 319 V N 2.440 122.322 119.914 -0.055 0.000 2.372 319 V HA 0.257 4.384 4.120 0.012 0.000 0.261 319 V C -2.030 173.987 176.094 -0.128 0.000 1.055 319 V CA -1.709 60.544 62.300 -0.078 0.000 0.930 319 V CB 0.605 32.382 31.823 -0.076 0.000 1.031 319 V HN 0.138 nan 8.190 nan 0.000 0.479 320 P HA -0.002 nan 4.420 nan 0.000 0.264 320 P C 0.839 178.016 177.300 -0.206 0.000 1.179 320 P CA 0.632 63.657 63.100 -0.125 0.000 0.763 320 P CB 0.166 31.822 31.700 -0.074 0.000 0.806 321 N N 0.893 119.413 118.700 -0.300 0.000 2.878 321 N HA -0.213 4.535 4.740 0.012 0.000 0.247 321 N C -1.122 173.999 175.510 -0.648 0.000 1.021 321 N CA 0.901 53.712 53.050 -0.398 0.000 0.873 321 N CB -1.903 36.432 38.487 -0.254 0.000 1.128 321 N HN 0.379 nan 8.380 nan 0.000 0.571 322 I N 1.419 121.543 120.570 -0.744 0.000 2.410 322 I HA 0.409 4.586 4.170 0.012 0.000 0.286 322 I C -0.593 175.188 176.117 -0.560 0.000 1.009 322 I CA -0.895 60.088 61.300 -0.528 0.000 1.111 322 I CB 0.913 38.787 38.000 -0.210 0.000 1.262 322 I HN -0.012 nan 8.210 nan 0.000 0.443 323 Y N 4.420 124.763 120.300 0.072 0.000 2.549 323 Y HA 0.844 5.401 4.550 0.012 0.000 0.339 323 Y C 0.128 176.071 175.900 0.073 0.000 1.053 323 Y CA -1.227 56.917 58.100 0.074 0.000 1.105 323 Y CB 1.746 40.253 38.460 0.079 0.000 1.258 323 Y HN 0.511 nan 8.280 nan 0.000 0.478 324 A N 2.443 125.400 122.820 0.228 0.000 2.381 324 A HA 0.835 5.163 4.320 0.012 0.000 0.299 324 A C -1.098 176.575 177.584 0.147 0.000 1.049 324 A CA -0.611 51.521 52.037 0.158 0.000 0.715 324 A CB 0.666 19.733 19.000 0.111 0.000 1.222 324 A HN 0.805 nan 8.150 nan 0.000 0.428 325 I N -0.584 120.067 120.570 0.133 0.000 3.042 325 I HA 0.977 5.154 4.170 0.012 0.000 0.310 325 I C 0.433 176.618 176.117 0.113 0.000 1.117 325 I CA -0.257 61.115 61.300 0.120 0.000 1.003 325 I CB 2.176 40.243 38.000 0.113 0.000 1.228 325 I HN 1.868 nan 8.210 nan 0.000 0.443 326 G N 2.897 111.765 108.800 0.113 0.000 2.587 326 G HA2 -0.201 3.767 3.960 0.012 0.000 0.212 326 G HA3 -0.201 3.767 3.960 0.012 0.000 0.212 326 G C -0.161 174.806 174.900 0.112 0.000 1.327 326 G CA 0.321 45.488 45.100 0.112 0.000 0.898 326 G HN 0.791 nan 8.290 nan 0.000 0.551 327 D N -0.272 120.200 120.400 0.120 0.000 2.264 327 D HA -0.019 4.628 4.640 0.012 0.000 0.208 327 D C 2.347 178.715 176.300 0.114 0.000 0.966 327 D CA 0.859 54.933 54.000 0.123 0.000 0.864 327 D CB -0.019 40.868 40.800 0.145 0.000 0.933 327 D HN 0.448 nan 8.370 nan 0.000 0.499 328 I N 1.282 121.919 120.570 0.112 0.000 2.502 328 I HA -0.259 3.918 4.170 0.012 0.000 0.258 328 I C 1.890 178.058 176.117 0.084 0.000 1.172 328 I CA 1.367 62.727 61.300 0.100 0.000 1.430 328 I CB 0.011 38.068 38.000 0.096 0.000 1.086 328 I HN 0.067 nan 8.210 nan 0.000 0.440 329 T N -3.320 111.282 114.554 0.080 0.000 3.100 329 T HA -0.049 4.308 4.350 0.012 0.000 0.253 329 T C 0.982 175.709 174.700 0.045 0.000 1.118 329 T CA 0.472 62.608 62.100 0.060 0.000 1.058 329 T CB -0.171 68.731 68.868 0.058 0.000 0.953 329 T HN 0.401 nan 8.240 nan 0.000 0.515 330 D N 0.590 121.026 120.400 0.060 0.000 2.708 330 D HA -0.160 4.488 4.640 0.012 0.000 0.236 330 D C 0.638 176.955 176.300 0.029 0.000 1.146 330 D CA 0.479 54.512 54.000 0.055 0.000 0.662 330 D CB -0.819 40.013 40.800 0.053 0.000 1.059 330 D HN 0.543 nan 8.370 nan 0.000 0.428 331 R N -0.847 119.664 120.500 0.018 0.000 1.996 331 R HA 0.453 4.800 4.340 0.012 0.000 0.120 331 R C 0.353 176.665 176.300 0.020 0.000 1.829 331 R CA -0.502 55.584 56.100 -0.024 0.000 1.637 331 R CB -0.097 30.125 30.300 -0.130 0.000 1.313 331 R HN 0.090 nan 8.270 nan 0.000 0.487 332 L N 3.094 124.343 121.223 0.043 0.000 2.315 332 L HA 0.318 4.666 4.340 0.012 0.000 0.283 332 L C 0.187 177.111 176.870 0.091 0.000 1.089 332 L CA 0.134 55.018 54.840 0.074 0.000 0.833 332 L CB 0.684 42.802 42.059 0.098 0.000 1.170 332 L HN 0.324 nan 8.230 nan 0.000 0.442 333 M N 6.462 126.121 119.600 0.097 0.000 2.923 333 M HA 0.390 4.877 4.480 0.012 0.000 0.311 333 M C -0.901 175.466 176.300 0.111 0.000 1.376 333 M CA 0.280 55.654 55.300 0.124 0.000 1.468 333 M CB -0.141 32.559 32.600 0.165 0.000 1.151 333 M HN 0.505 nan 8.290 nan 0.000 0.517 334 L N 0.198 121.475 121.223 0.091 0.000 2.455 334 L HA 0.376 4.724 4.340 0.012 0.000 0.264 334 L C 1.086 178.001 176.870 0.074 0.000 0.968 334 L CA -0.521 54.359 54.840 0.067 0.000 0.827 334 L CB 2.343 44.422 42.059 0.034 0.000 1.317 334 L HN 0.326 nan 8.230 nan 0.000 0.407 335 T N 1.379 115.977 114.554 0.074 0.000 2.684 335 T HA -0.078 4.279 4.350 0.012 0.000 0.267 335 T C -1.098 173.632 174.700 0.050 0.000 1.036 335 T CA 1.874 64.015 62.100 0.068 0.000 1.148 335 T CB -0.446 68.462 68.868 0.066 0.000 0.863 335 T HN 0.468 nan 8.240 nan 0.000 0.436 336 P HA 0.056 nan 4.420 nan 0.000 0.219 336 P C 1.607 178.918 177.300 0.018 0.000 1.150 336 P CA 0.394 63.508 63.100 0.024 0.000 0.814 336 P CB -0.146 31.565 31.700 0.018 0.000 0.787 337 V N 0.725 120.654 119.914 0.024 0.000 2.255 337 V HA -0.305 3.823 4.120 0.012 0.000 0.247 337 V C 2.498 178.615 176.094 0.039 0.000 1.051 337 V CA 2.456 64.768 62.300 0.021 0.000 1.018 337 V CB -1.764 30.093 31.823 0.056 0.000 0.641 337 V HN 0.113 nan 8.190 nan 0.000 0.445 338 A N -0.302 122.555 122.820 0.062 0.000 1.908 338 A HA -0.189 4.138 4.320 0.012 0.000 0.218 338 A C 2.190 179.807 177.584 0.055 0.000 1.181 338 A CA 2.024 54.105 52.037 0.072 0.000 0.627 338 A CB -0.565 18.486 19.000 0.086 0.000 0.818 338 A HN 0.522 nan 8.150 nan 0.000 0.445 339 I N -0.178 120.416 120.570 0.041 0.000 2.142 339 I HA -0.291 3.887 4.170 0.012 0.000 0.240 339 I C 2.569 178.700 176.117 0.023 0.000 1.078 339 I CA 1.609 62.926 61.300 0.028 0.000 1.343 339 I CB -0.575 37.433 38.000 0.014 0.000 1.046 339 I HN 0.480 nan 8.210 nan 0.000 0.405 340 N N 1.143 119.848 118.700 0.009 0.000 2.094 340 N HA -0.244 4.503 4.740 0.012 0.000 0.191 340 N C 1.730 177.238 175.510 -0.002 0.000 1.023 340 N CA 1.819 54.865 53.050 -0.007 0.000 0.857 340 N CB -0.019 38.446 38.487 -0.038 0.000 1.013 340 N HN 0.448 nan 8.380 nan 0.000 0.426 341 E N -0.576 119.629 120.200 0.009 0.000 2.077 341 E HA -0.105 4.252 4.350 0.012 0.000 0.193 341 E C 1.996 178.620 176.600 0.040 0.000 0.989 341 E CA 1.037 57.452 56.400 0.025 0.000 0.800 341 E CB -0.310 29.429 29.700 0.065 0.000 0.746 341 E HN 0.467 nan 8.360 nan 0.000 0.452 342 G N 1.134 109.965 108.800 0.051 0.000 2.404 342 G HA2 -0.231 3.736 3.960 0.012 0.000 0.215 342 G HA3 -0.231 3.736 3.960 0.012 0.000 0.215 342 G C 1.692 176.628 174.900 0.060 0.000 1.174 342 G CA 0.850 45.986 45.100 0.060 0.000 0.780 342 G HN 0.342 nan 8.290 nan 0.000 0.537 343 A N 1.289 124.146 122.820 0.062 0.000 1.877 343 A HA 0.253 4.581 4.320 0.012 0.000 0.216 343 A C 2.845 180.471 177.584 0.069 0.000 1.186 343 A CA 2.348 54.433 52.037 0.080 0.000 0.620 343 A CB -0.935 18.109 19.000 0.073 0.000 0.822 343 A HN 0.829 nan 8.150 nan 0.000 0.443 344 A N -0.358 122.488 122.820 0.043 0.000 1.892 344 A HA -0.123 4.204 4.320 0.012 0.000 0.218 344 A C 2.172 179.777 177.584 0.036 0.000 1.188 344 A CA 1.889 53.950 52.037 0.040 0.000 0.631 344 A CB -0.751 18.256 19.000 0.012 0.000 0.822 344 A HN 0.786 nan 8.150 nan 0.000 0.447 345 L N -0.098 121.132 121.223 0.011 0.000 1.990 345 L HA -0.160 4.187 4.340 0.012 0.000 0.213 345 L C 2.418 179.210 176.870 -0.130 0.000 1.072 345 L CA 2.220 57.021 54.840 -0.064 0.000 0.755 345 L CB -0.560 41.445 42.059 -0.090 0.000 0.889 345 L HN 0.166 nan 8.230 nan 0.000 0.432 346 V N -0.027 119.867 119.914 -0.034 0.000 2.255 346 V HA -0.328 3.800 4.120 0.012 0.000 0.247 346 V C 2.336 178.391 176.094 -0.065 0.000 1.051 346 V CA 2.035 64.346 62.300 0.018 0.000 1.018 346 V CB -0.864 31.054 31.823 0.158 0.000 0.641 346 V HN 0.492 nan 8.190 nan 0.000 0.445 347 D N -0.068 120.352 120.400 0.032 0.000 2.149 347 D HA -0.180 4.467 4.640 0.012 0.000 0.194 347 D C 2.259 178.524 176.300 -0.058 0.000 1.001 347 D CA 2.126 56.157 54.000 0.051 0.000 0.849 347 D CB -0.398 40.468 40.800 0.109 0.000 0.939 347 D HN 0.449 nan 8.370 nan 0.000 0.449 348 T N -0.127 114.381 114.554 -0.078 0.000 2.770 348 T HA -0.051 4.306 4.350 0.012 0.000 0.263 348 T C 2.211 176.748 174.700 -0.272 0.000 1.039 348 T CA 0.682 62.711 62.100 -0.120 0.000 1.142 348 T CB -0.207 68.638 68.868 -0.038 0.000 0.868 348 T HN -0.021 nan 8.240 nan 0.000 0.435 349 V N 0.103 119.747 119.914 -0.450 0.000 2.446 349 V HA 0.068 4.195 4.120 0.012 0.000 0.244 349 V C 1.513 177.082 176.094 -0.875 0.000 1.039 349 V CA 1.369 63.208 62.300 -0.767 0.000 1.045 349 V CB -0.394 30.702 31.823 -1.212 0.000 0.681 349 V HN 0.422 nan 8.190 nan 0.000 0.459 350 F N -0.184 119.480 119.950 -0.476 0.000 2.682 350 F HA 0.543 5.077 4.527 0.012 0.000 0.308 350 F C 1.086 176.458 175.800 -0.712 0.000 1.093 350 F CA 0.006 57.656 58.000 -0.583 0.000 1.244 350 F CB 0.075 38.642 39.000 -0.721 0.000 1.052 350 F HN 0.133 nan 8.300 nan 0.000 0.573 351 G N -0.731 107.836 108.800 -0.388 0.000 2.568 351 G HA2 0.147 4.114 3.960 0.012 0.000 0.313 351 G HA3 0.147 4.114 3.960 0.012 0.000 0.313 351 G C 0.456 175.355 174.900 -0.001 0.000 1.227 351 G CA -0.481 44.540 45.100 -0.131 0.000 0.979 351 G HN 0.011 nan 8.290 nan 0.000 0.486 352 N N -0.542 118.216 118.700 0.096 0.000 2.067 352 N HA -0.184 4.563 4.740 0.012 0.000 0.181 352 N C 0.298 175.826 175.510 0.029 0.000 0.943 352 N CA 1.353 54.442 53.050 0.066 0.000 0.885 352 N CB -0.095 38.447 38.487 0.090 0.000 1.036 352 N HN 0.257 nan 8.380 nan 0.000 0.799 353 K N 1.527 121.953 120.400 0.043 0.000 2.159 353 K HA 0.370 4.697 4.320 0.012 0.000 0.266 353 K C -2.375 174.246 176.600 0.034 0.000 0.975 353 K CA -1.796 54.512 56.287 0.035 0.000 0.865 353 K CB 1.740 34.270 32.500 0.050 0.000 1.087 353 K HN 0.264 nan 8.250 nan 0.000 0.446 354 P HA 0.214 nan 4.420 nan 0.000 0.272 354 P C -0.999 176.411 177.300 0.183 0.000 1.223 354 P CA -0.251 62.888 63.100 0.065 0.000 0.784 354 P CB 0.909 32.584 31.700 -0.041 0.000 0.923 355 R N 1.116 121.777 120.500 0.269 0.000 2.548 355 R HA 0.321 4.668 4.340 0.012 0.000 0.280 355 R C -0.665 175.698 176.300 0.104 0.000 1.061 355 R CA -0.741 55.464 56.100 0.176 0.000 0.915 355 R CB 1.657 32.012 30.300 0.091 0.000 1.210 355 R HN 0.504 nan 8.270 nan 0.000 0.442 356 K N 1.882 122.230 120.400 -0.088 0.000 2.270 356 K HA 0.398 4.725 4.320 0.012 0.000 0.255 356 K C -0.836 175.645 176.600 -0.197 0.000 0.936 356 K CA -0.788 55.311 56.287 -0.314 0.000 0.809 356 K CB 2.103 34.167 32.500 -0.725 0.000 1.131 356 K HN 0.251 nan 8.250 nan 0.000 0.427 357 T N 2.402 116.838 114.554 -0.195 0.000 2.928 357 T HA -0.061 4.296 4.350 0.012 0.000 0.305 357 T C -0.363 174.135 174.700 -0.335 0.000 1.035 357 T CA 0.375 62.322 62.100 -0.255 0.000 1.145 357 T CB 0.351 69.033 68.868 -0.310 0.000 0.963 357 T HN 0.587 nan 8.240 nan 0.000 0.545 358 D N 0.934 121.166 120.400 -0.279 0.000 2.280 358 D HA 0.155 4.802 4.640 0.012 0.000 0.243 358 D C 0.416 176.541 176.300 -0.291 0.000 1.129 358 D CA -0.359 53.519 54.000 -0.204 0.000 0.848 358 D CB 0.730 41.470 40.800 -0.099 0.000 1.107 358 D HN 0.582 nan 8.370 nan 0.000 0.471 359 H N 0.732 119.787 119.070 -0.026 0.000 2.575 359 H HA 0.155 4.718 4.556 0.012 0.000 0.267 359 H C 0.438 175.758 175.328 -0.012 0.000 0.966 359 H CA 0.309 56.347 56.048 -0.017 0.000 1.165 359 H CB 0.546 30.297 29.762 -0.017 0.000 1.433 359 H HN 0.373 nan 8.280 nan 0.000 0.544 360 T N -1.249 113.345 114.554 0.066 0.000 2.922 360 T HA 0.295 4.653 4.350 0.012 0.000 0.285 360 T C 0.512 175.223 174.700 0.019 0.000 1.005 360 T CA -0.925 61.203 62.100 0.046 0.000 1.061 360 T CB 1.425 70.319 68.868 0.044 0.000 1.007 360 T HN 0.395 nan 8.240 nan 0.000 0.502 361 R N -0.654 119.856 120.500 0.017 0.000 3.641 361 R HA -0.101 4.246 4.340 0.012 0.000 0.286 361 R C -0.512 175.786 176.300 -0.003 0.000 1.153 361 R CA 0.411 56.514 56.100 0.004 0.000 0.775 361 R CB -2.578 27.725 30.300 0.005 0.000 1.215 361 R HN 0.569 nan 8.270 nan 0.000 0.474 362 V N 1.143 121.056 119.914 -0.001 0.000 2.455 362 V HA 0.447 4.575 4.120 0.012 0.000 0.273 362 V C 1.143 177.233 176.094 -0.007 0.000 1.045 362 V CA 0.057 62.354 62.300 -0.005 0.000 0.976 362 V CB 1.328 33.151 31.823 0.001 0.000 0.993 362 V HN 0.375 nan 8.190 nan 0.000 0.475 363 A N 5.092 127.910 122.820 -0.004 0.000 2.388 363 A HA 0.745 5.072 4.320 0.012 0.000 0.257 363 A C 0.469 178.054 177.584 0.002 0.000 1.095 363 A CA 0.216 52.252 52.037 -0.001 0.000 0.791 363 A CB 0.467 19.470 19.000 0.005 0.000 1.029 363 A HN 1.195 nan 8.150 nan 0.000 0.489 364 S N -0.021 115.682 115.700 0.005 0.000 2.656 364 S HA 0.884 5.361 4.470 0.012 0.000 0.273 364 S C -0.610 173.998 174.600 0.014 0.000 1.168 364 S CA -0.147 58.055 58.200 0.004 0.000 0.817 364 S CB 1.355 64.541 63.200 -0.023 0.000 1.146 364 S HN 2.289 nan 8.310 nan 0.000 0.475 365 A N 0.226 123.041 122.820 -0.008 0.000 2.515 365 A HA 0.848 5.176 4.320 0.012 0.000 0.296 365 A C -1.385 176.147 177.584 -0.087 0.000 1.094 365 A CA -0.840 51.146 52.037 -0.085 0.000 0.718 365 A CB 1.696 20.549 19.000 -0.245 0.000 1.307 365 A HN 1.313 nan 8.150 nan 0.000 0.408 366 V N 0.804 120.614 119.914 -0.174 0.000 2.444 366 V HA 0.351 4.479 4.120 0.012 0.000 0.294 366 V C -0.891 175.088 176.094 -0.193 0.000 1.022 366 V CA -0.062 62.169 62.300 -0.115 0.000 0.850 366 V CB 1.094 32.777 31.823 -0.233 0.000 0.992 366 V HN 0.757 nan 8.190 nan 0.000 0.426 367 F N 3.241 123.191 119.950 0.000 0.000 2.833 367 F HA 0.191 4.726 4.527 0.014 0.000 0.327 367 F C 1.529 177.301 175.800 -0.048 0.000 1.184 367 F CA -0.195 57.790 58.000 -0.024 0.000 1.328 367 F CB -0.035 38.953 39.000 -0.020 0.000 1.440 367 F HN 0.587 nan 8.300 nan 0.000 0.569 368 S N -0.153 115.544 115.700 -0.005 0.000 2.617 368 S HA 0.513 4.991 4.470 0.012 0.000 0.259 368 S C -0.150 174.434 174.600 -0.028 0.000 1.301 368 S CA -0.642 57.541 58.200 -0.029 0.000 0.984 368 S CB 1.396 64.545 63.200 -0.086 0.000 0.954 368 S HN 0.267 nan 8.310 nan 0.000 0.572 369 I N 2.342 122.895 120.570 -0.029 0.000 2.464 369 I HA 0.343 4.520 4.170 0.012 0.000 0.277 369 I C -2.347 173.757 176.117 -0.021 0.000 1.040 369 I CA -1.981 59.303 61.300 -0.027 0.000 1.153 369 I CB 1.604 39.589 38.000 -0.024 0.000 1.274 369 I HN 0.502 nan 8.210 nan 0.000 0.469 370 P HA 0.528 nan 4.420 nan 0.000 0.283 370 P C -2.847 174.394 177.300 -0.098 0.000 1.278 370 P CA -2.141 60.924 63.100 -0.057 0.000 0.834 370 P CB 0.799 32.464 31.700 -0.059 0.000 1.150 371 P HA 0.457 nan 4.420 nan 0.000 0.285 371 P C -0.652 176.512 177.300 -0.228 0.000 1.269 371 P CA -0.468 62.510 63.100 -0.203 0.000 0.844 371 P CB 1.241 32.775 31.700 -0.278 0.000 1.094 372 I N 0.287 120.702 120.570 -0.258 0.000 2.493 372 I HA 0.617 4.794 4.170 0.012 0.000 0.298 372 I C 0.602 176.622 176.117 -0.161 0.000 0.998 372 I CA -0.507 60.676 61.300 -0.195 0.000 1.137 372 I CB 2.139 40.021 38.000 -0.197 0.000 1.310 372 I HN 0.384 nan 8.210 nan 0.000 0.445 373 G N 2.307 111.062 108.800 -0.074 0.000 2.643 373 G HA2 0.610 4.577 3.960 0.012 0.000 0.305 373 G HA3 0.610 4.577 3.960 0.012 0.000 0.305 373 G C -1.259 173.670 174.900 0.048 0.000 1.387 373 G CA -0.355 44.726 45.100 -0.031 0.000 0.982 373 G HN 0.481 nan 8.290 nan 0.000 0.501 374 T N -0.457 114.140 114.554 0.072 0.000 2.923 374 T HA 0.552 4.910 4.350 0.012 0.000 0.311 374 T C -1.542 173.174 174.700 0.026 0.000 1.183 374 T CA -0.465 61.699 62.100 0.107 0.000 1.020 374 T CB 1.546 70.570 68.868 0.261 0.000 1.165 374 T HN 1.048 nan 8.240 nan 0.000 0.482 375 C N 3.691 122.962 119.300 -0.047 0.000 2.607 375 C HA 0.877 5.345 4.460 0.012 0.000 0.350 375 C C 0.676 175.608 174.990 -0.097 0.000 1.101 375 C CA 1.135 60.121 59.018 -0.054 0.000 1.282 375 C CB -0.146 27.569 27.740 -0.042 0.000 1.825 375 C HN 1.674 nan 8.230 nan 0.000 0.460 376 G N 4.673 113.454 108.800 -0.031 0.000 2.512 376 G HA2 -0.055 3.912 3.960 0.012 0.000 0.210 376 G HA3 -0.055 3.912 3.960 0.012 0.000 0.210 376 G C -1.047 173.887 174.900 0.057 0.000 1.295 376 G CA -0.367 44.724 45.100 -0.015 0.000 0.934 376 G HN 1.032 nan 8.290 nan 0.000 0.554 377 L N 1.236 122.495 121.223 0.060 0.000 2.371 377 L HA 0.554 4.901 4.340 0.012 0.000 0.272 377 L C 1.518 178.514 176.870 0.210 0.000 1.124 377 L CA -0.716 54.182 54.840 0.097 0.000 0.816 377 L CB 0.921 43.024 42.059 0.074 0.000 1.129 377 L HN 0.728 nan 8.230 nan 0.000 0.448 378 I N -0.860 119.769 120.570 0.099 0.000 2.764 378 I HA 0.129 4.306 4.170 0.012 0.000 0.294 378 I C 1.315 177.435 176.117 0.005 0.000 1.045 378 I CA -0.593 60.708 61.300 0.001 0.000 1.340 378 I CB 0.935 38.833 38.000 -0.169 0.000 1.436 378 I HN 0.844 nan 8.210 nan 0.000 0.567 379 E N 3.287 123.482 120.200 -0.009 0.000 2.051 379 E HA -0.266 4.092 4.350 0.012 0.000 0.192 379 E C 1.387 177.808 176.600 -0.299 0.000 0.991 379 E CA 1.559 57.911 56.400 -0.081 0.000 0.799 379 E CB -0.468 29.269 29.700 0.062 0.000 0.748 379 E HN 0.843 nan 8.360 nan 0.000 0.449 380 E N 1.593 121.639 120.200 -0.256 0.000 2.209 380 E HA -0.146 4.211 4.350 0.012 0.000 0.196 380 E C 2.277 178.785 176.600 -0.152 0.000 0.993 380 E CA 1.290 57.528 56.400 -0.270 0.000 0.819 380 E CB -0.419 29.210 29.700 -0.119 0.000 0.745 380 E HN 0.299 nan 8.360 nan 0.000 0.477 381 V N 1.716 121.580 119.914 -0.083 0.000 2.488 381 V HA -0.085 4.042 4.120 0.012 0.000 0.246 381 V C 2.651 178.759 176.094 0.023 0.000 1.046 381 V CA 1.405 63.691 62.300 -0.023 0.000 1.053 381 V CB -0.549 31.271 31.823 -0.004 0.000 0.679 381 V HN 0.407 nan 8.190 nan 0.000 0.458 382 A N 0.320 123.156 122.820 0.028 0.000 1.933 382 A HA -0.119 4.208 4.320 0.012 0.000 0.218 382 A C 2.362 180.035 177.584 0.149 0.000 1.175 382 A CA 1.993 54.111 52.037 0.135 0.000 0.628 382 A CB -0.680 18.344 19.000 0.040 0.000 0.814 382 A HN 0.560 nan 8.150 nan 0.000 0.444 383 A N -0.567 122.223 122.820 -0.049 0.000 2.067 383 A HA -0.071 4.256 4.320 0.012 0.000 0.219 383 A C 2.012 179.616 177.584 0.033 0.000 1.158 383 A CA 1.527 53.538 52.037 -0.044 0.000 0.661 383 A CB -0.309 18.489 19.000 -0.336 0.000 0.801 383 A HN 0.547 nan 8.150 nan 0.000 0.452 384 K N -0.823 119.585 120.400 0.014 0.000 2.296 384 K HA -0.017 4.310 4.320 0.012 0.000 0.200 384 K C 1.163 177.761 176.600 -0.003 0.000 1.048 384 K CA 1.213 57.508 56.287 0.013 0.000 0.966 384 K CB 0.087 32.586 32.500 -0.003 0.000 0.754 384 K HN 0.505 nan 8.250 nan 0.000 0.466 385 E N -1.062 119.143 120.200 0.007 0.000 2.511 385 E HA 0.159 4.517 4.350 0.012 0.000 0.209 385 E C -0.819 175.502 176.600 -0.465 0.000 0.986 385 E CA -0.027 56.256 56.400 -0.194 0.000 0.974 385 E CB 0.561 30.127 29.700 -0.224 0.000 1.030 385 E HN -0.018 nan 8.360 nan 0.000 0.490 386 F N -0.513 119.456 119.950 0.030 0.000 2.591 386 F HA 0.220 4.754 4.527 0.012 0.000 0.309 386 F C 1.065 176.905 175.800 0.067 0.000 1.098 386 F CA -0.898 57.131 58.000 0.050 0.000 0.937 386 F CB 1.801 40.837 39.000 0.060 0.000 1.250 386 F HN -0.197 nan 8.300 nan 0.000 0.447 387 E N 1.876 122.224 120.200 0.246 0.000 2.076 387 E HA 0.025 4.383 4.350 0.012 0.000 0.190 387 E C -0.336 176.386 176.600 0.202 0.000 0.979 387 E CA 0.876 57.381 56.400 0.175 0.000 0.807 387 E CB 0.334 30.108 29.700 0.125 0.000 0.761 387 E HN 0.465 nan 8.360 nan 0.000 0.454 388 K N 1.778 122.320 120.400 0.236 0.000 2.394 388 K HA 0.334 4.661 4.320 0.012 0.000 0.260 388 K C -0.998 175.776 176.600 0.291 0.000 0.967 388 K CA -0.549 55.896 56.287 0.262 0.000 0.855 388 K CB 2.585 35.243 32.500 0.263 0.000 1.101 388 K HN 0.031 nan 8.250 nan 0.000 0.433 389 V N 0.610 120.705 119.914 0.302 0.000 2.604 389 V HA 0.831 4.958 4.120 0.012 0.000 0.305 389 V C -1.015 175.212 176.094 0.223 0.000 1.043 389 V CA -0.439 62.002 62.300 0.235 0.000 0.888 389 V CB 1.514 33.433 31.823 0.160 0.000 0.995 389 V HN 0.889 nan 8.190 nan 0.000 0.429 390 A N 5.127 127.993 122.820 0.076 0.000 2.337 390 A HA 0.907 5.234 4.320 0.012 0.000 0.331 390 A C -0.890 176.500 177.584 -0.323 0.000 1.137 390 A CA -0.668 51.182 52.037 -0.312 0.000 0.807 390 A CB 1.991 20.701 19.000 -0.484 0.000 1.250 390 A HN 1.399 nan 8.150 nan 0.000 0.468 391 V N 2.046 121.559 119.914 -0.669 0.000 2.407 391 V HA 0.324 4.451 4.120 0.012 0.000 0.291 391 V C -1.444 174.225 176.094 -0.707 0.000 1.018 391 V CA -0.321 61.637 62.300 -0.570 0.000 0.842 391 V CB 0.720 32.034 31.823 -0.848 0.000 0.996 391 V HN 0.756 nan 8.190 nan 0.000 0.426 392 Y N 5.021 125.142 120.300 -0.298 0.000 2.335 392 Y HA 0.706 5.264 4.550 0.013 0.000 0.339 392 Y C 0.211 176.029 175.900 -0.137 0.000 0.987 392 Y CA -0.442 57.534 58.100 -0.208 0.000 1.140 392 Y CB 1.657 40.038 38.460 -0.131 0.000 1.173 392 Y HN 0.622 nan 8.280 nan 0.000 0.486 393 M N 3.098 122.702 119.600 0.007 0.000 2.457 393 M HA 0.636 5.123 4.480 0.012 0.000 0.300 393 M C -1.369 174.984 176.300 0.089 0.000 1.141 393 M CA -0.362 54.969 55.300 0.052 0.000 0.901 393 M CB 1.871 34.498 32.600 0.045 0.000 1.687 393 M HN 0.542 nan 8.290 nan 0.000 0.449 394 S N 2.302 118.088 115.700 0.143 0.000 2.619 394 S HA 0.707 5.185 4.470 0.012 0.000 0.280 394 S C -1.728 173.062 174.600 0.318 0.000 1.150 394 S CA -0.452 57.862 58.200 0.190 0.000 0.978 394 S CB 1.663 64.983 63.200 0.200 0.000 1.041 394 S HN 0.754 nan 8.310 nan 0.000 0.485 395 S N 4.701 120.626 115.700 0.375 0.000 2.680 395 S HA 0.735 5.213 4.470 0.012 0.000 0.262 395 S C -1.438 173.455 174.600 0.488 0.000 1.138 395 S CA -0.620 57.806 58.200 0.376 0.000 1.072 395 S CB -0.089 63.231 63.200 0.199 0.000 1.097 395 S HN 0.973 nan 8.310 nan 0.000 0.468 396 F N -0.002 120.021 119.950 0.122 0.000 2.719 396 F HA 0.589 5.118 4.527 0.004 0.000 0.309 396 F C -0.657 175.214 175.800 0.119 0.000 1.138 396 F CA -1.007 57.053 58.000 0.100 0.000 0.943 396 F CB 0.474 39.526 39.000 0.086 0.000 1.304 396 F HN 0.158 nan 8.300 nan 0.000 0.445 397 T N 3.963 118.485 114.554 -0.053 0.000 2.751 397 T HA 0.372 4.729 4.350 0.012 0.000 0.290 397 T C -2.470 172.103 174.700 -0.212 0.000 0.919 397 T CA -0.599 61.426 62.100 -0.125 0.000 1.136 397 T CB 0.119 68.986 68.868 -0.002 0.000 0.875 397 T HN 0.356 nan 8.240 nan 0.000 0.532 398 P HA 0.044 nan 4.420 nan 0.000 0.268 398 P C 1.056 178.343 177.300 -0.023 0.000 1.208 398 P CA -0.556 62.411 63.100 -0.222 0.000 0.777 398 P CB 0.503 32.080 31.700 -0.205 0.000 0.875 399 L N 3.675 124.921 121.223 0.038 0.000 2.013 399 L HA -0.222 4.126 4.340 0.012 0.000 0.212 399 L C 2.243 179.134 176.870 0.035 0.000 1.073 399 L CA 2.259 57.130 54.840 0.051 0.000 0.753 399 L CB -1.341 40.759 42.059 0.069 0.000 0.890 399 L HN 0.497 nan 8.230 nan 0.000 0.432 400 M N -1.787 117.820 119.600 0.012 0.000 2.143 400 M HA -0.257 4.230 4.480 0.012 0.000 0.258 400 M C 1.850 178.166 176.300 0.028 0.000 1.071 400 M CA 2.130 57.469 55.300 0.066 0.000 1.088 400 M CB -0.977 31.590 32.600 -0.056 0.000 1.360 400 M HN 0.250 nan 8.290 nan 0.000 0.404 401 H N 0.373 119.481 119.070 0.063 0.000 2.548 401 H HA 0.153 4.716 4.556 0.013 0.000 0.268 401 H C 1.410 176.721 175.328 -0.028 0.000 0.975 401 H CA 0.788 56.837 56.048 0.000 0.000 1.195 401 H CB -0.337 29.370 29.762 -0.091 0.000 1.397 401 H HN 0.565 nan 8.280 nan 0.000 0.572 402 N N 0.608 119.354 118.700 0.077 0.000 2.216 402 N HA -0.074 4.673 4.740 0.012 0.000 0.183 402 N C 1.912 177.410 175.510 -0.020 0.000 1.017 402 N CA 0.543 53.611 53.050 0.029 0.000 0.861 402 N CB 0.026 38.529 38.487 0.027 0.000 0.986 402 N HN 0.270 nan 8.380 nan 0.000 0.428 403 I N 0.834 121.357 120.570 -0.078 0.000 2.353 403 I HA -0.171 4.006 4.170 0.012 0.000 0.248 403 I C 2.332 178.310 176.117 -0.231 0.000 1.119 403 I CA 0.727 61.877 61.300 -0.249 0.000 1.417 403 I CB -0.284 37.399 38.000 -0.528 0.000 1.078 403 I HN 0.111 nan 8.210 nan 0.000 0.421 404 S N 0.254 115.944 115.700 -0.017 0.000 2.423 404 S HA 0.002 4.479 4.470 0.012 0.000 0.231 404 S C 1.933 176.608 174.600 0.124 0.000 1.014 404 S CA 0.953 59.269 58.200 0.194 0.000 0.965 404 S CB -0.384 63.087 63.200 0.452 0.000 0.785 404 S HN 0.615 nan 8.310 nan 0.000 0.495 405 G N 0.047 108.890 108.800 0.072 0.000 2.194 405 G HA2 -0.223 3.744 3.960 0.012 0.000 0.236 405 G HA3 -0.223 3.744 3.960 0.012 0.000 0.236 405 G C 0.433 175.360 174.900 0.045 0.000 0.987 405 G CA 0.168 45.302 45.100 0.057 0.000 0.635 405 G HN 0.688 nan 8.290 nan 0.000 0.520 406 S N 0.853 116.542 115.700 -0.018 0.000 3.697 406 S HA 0.295 4.772 4.470 0.012 0.000 0.207 406 S C 1.523 175.843 174.600 -0.465 0.000 1.459 406 S CA 0.287 58.267 58.200 -0.366 0.000 1.122 406 S CB 0.579 63.391 63.200 -0.646 0.000 1.311 406 S HN 0.500 nan 8.310 nan 0.000 0.487 407 K N 0.765 121.079 120.400 -0.143 0.000 2.211 407 K HA -0.167 4.160 4.320 0.012 0.000 0.204 407 K C 1.433 177.984 176.600 -0.082 0.000 1.047 407 K CA 1.345 57.596 56.287 -0.061 0.000 0.935 407 K CB -0.250 32.271 32.500 0.034 0.000 0.728 407 K HN 0.783 nan 8.250 nan 0.000 0.452 408 Y N -0.531 119.747 120.300 -0.035 0.000 2.639 408 Y HA 0.047 4.600 4.550 0.005 0.000 0.297 408 Y C 0.092 175.949 175.900 -0.071 0.000 1.151 408 Y CA 0.174 58.248 58.100 -0.045 0.000 1.335 408 Y CB -0.353 38.077 38.460 -0.050 0.000 0.994 408 Y HN -0.252 nan 8.280 nan 0.000 0.548 409 K N 2.688 122.787 120.400 -0.501 0.000 2.307 409 K HA 0.079 4.406 4.320 0.012 0.000 0.240 409 K C -0.260 176.248 176.600 -0.153 0.000 1.214 409 K CA -0.228 55.827 56.287 -0.388 0.000 1.149 409 K CB 0.105 32.157 32.500 -0.747 0.000 1.668 409 K HN 0.091 nan 8.250 nan 0.000 0.314 410 K N 1.309 121.669 120.400 -0.067 0.000 2.401 410 K HA 0.014 4.341 4.320 0.012 0.000 0.278 410 K C -0.067 176.505 176.600 -0.048 0.000 1.018 410 K CA 0.008 56.268 56.287 -0.044 0.000 0.981 410 K CB 0.279 32.784 32.500 0.009 0.000 0.933 410 K HN 0.221 nan 8.250 nan 0.000 0.477 411 F N 2.813 122.640 119.950 -0.207 0.000 2.420 411 F HA 0.130 4.664 4.527 0.011 0.000 0.352 411 F C -0.177 175.610 175.800 -0.021 0.000 1.108 411 F CA -0.519 57.394 58.000 -0.144 0.000 1.162 411 F CB 0.781 39.647 39.000 -0.224 0.000 1.118 411 F HN 0.081 nan 8.300 nan 0.000 0.510 412 V N 6.059 125.735 119.914 -0.398 0.000 2.384 412 V HA 0.720 4.847 4.120 0.012 0.000 0.287 412 V C -0.203 175.833 176.094 -0.096 0.000 1.020 412 V CA -0.704 61.529 62.300 -0.112 0.000 0.850 412 V CB 1.066 32.827 31.823 -0.103 0.000 0.987 412 V HN 0.915 nan 8.190 nan 0.000 0.436 413 A N 5.399 128.327 122.820 0.181 0.000 2.343 413 A HA 0.878 5.206 4.320 0.012 0.000 0.316 413 A C -0.503 177.157 177.584 0.127 0.000 1.104 413 A CA -0.756 51.397 52.037 0.194 0.000 0.768 413 A CB 1.163 20.359 19.000 0.326 0.000 1.213 413 A HN 0.785 nan 8.150 nan 0.000 0.456 414 K N 2.162 122.614 120.400 0.087 0.000 2.507 414 K HA 0.585 4.913 4.320 0.012 0.000 0.251 414 K C -1.461 175.135 176.600 -0.005 0.000 0.943 414 K CA -0.219 56.111 56.287 0.072 0.000 0.794 414 K CB 2.328 34.905 32.500 0.129 0.000 1.188 414 K HN 0.672 nan 8.250 nan 0.000 0.428 415 I N 2.725 123.283 120.570 -0.020 0.000 2.377 415 I HA 0.329 4.506 4.170 0.012 0.000 0.293 415 I C -0.473 175.648 176.117 0.006 0.000 0.987 415 I CA -1.270 59.964 61.300 -0.110 0.000 1.185 415 I CB 1.866 39.713 38.000 -0.255 0.000 1.341 415 I HN 0.166 nan 8.210 nan 0.000 0.455 416 V N 4.800 124.686 119.914 -0.047 0.000 2.384 416 V HA 0.431 4.559 4.120 0.012 0.000 0.287 416 V C 0.218 176.289 176.094 -0.039 0.000 1.020 416 V CA -0.381 61.916 62.300 -0.005 0.000 0.850 416 V CB 1.709 33.544 31.823 0.020 0.000 0.987 416 V HN 0.893 nan 8.190 nan 0.000 0.436 417 T N 0.876 115.443 114.554 0.020 0.000 2.912 417 T HA 0.420 4.777 4.350 0.012 0.000 0.288 417 T C -0.182 174.483 174.700 -0.058 0.000 1.030 417 T CA -0.866 61.227 62.100 -0.011 0.000 1.020 417 T CB 1.556 70.501 68.868 0.128 0.000 1.056 417 T HN 0.436 nan 8.240 nan 0.000 0.480 418 N N 0.705 119.284 118.700 -0.201 0.000 2.416 418 N HA 0.000 4.747 4.740 0.012 0.000 0.271 418 N C 0.703 176.251 175.510 0.062 0.000 1.245 418 N CA 0.137 53.080 53.050 -0.180 0.000 0.940 418 N CB 0.194 38.474 38.487 -0.346 0.000 1.175 418 N HN 0.860 nan 8.380 nan 0.000 0.483 419 H N 2.176 121.294 119.070 0.079 0.000 2.521 419 H HA 0.070 4.635 4.556 0.014 0.000 0.286 419 H C 1.383 176.784 175.328 0.123 0.000 1.034 419 H CA 1.492 57.628 56.048 0.147 0.000 1.278 419 H CB 0.435 30.346 29.762 0.249 0.000 1.386 419 H HN 0.518 nan 8.280 nan 0.000 0.567 420 S N -0.301 115.434 115.700 0.057 0.000 2.399 420 S HA -0.118 4.359 4.470 0.012 0.000 0.231 420 S C 1.153 175.735 174.600 -0.030 0.000 1.022 420 S CA 1.493 59.697 58.200 0.007 0.000 0.983 420 S CB 0.015 63.264 63.200 0.082 0.000 0.803 420 S HN 0.860 nan 8.310 nan 0.000 0.480 421 D N -2.443 117.948 120.400 -0.015 0.000 2.490 421 D HA 0.241 4.888 4.640 0.012 0.000 0.246 421 D C 1.035 177.322 176.300 -0.022 0.000 1.196 421 D CA 0.780 54.772 54.000 -0.014 0.000 0.812 421 D CB -0.330 40.479 40.800 0.015 0.000 1.191 421 D HN 0.330 nan 8.370 nan 0.000 0.531 422 G N 0.322 109.112 108.800 -0.017 0.000 2.176 422 G HA2 -0.273 3.694 3.960 0.012 0.000 0.253 422 G HA3 -0.273 3.694 3.960 0.012 0.000 0.253 422 G C 0.429 175.315 174.900 -0.023 0.000 0.979 422 G CA 0.293 45.394 45.100 0.002 0.000 0.641 422 G HN 0.434 nan 8.290 nan 0.000 0.530 423 T N 1.223 115.753 114.554 -0.039 0.000 2.905 423 T HA 0.342 4.699 4.350 0.012 0.000 0.299 423 T C 0.825 175.472 174.700 -0.087 0.000 1.024 423 T CA 0.295 62.363 62.100 -0.054 0.000 1.151 423 T CB 1.830 70.664 68.868 -0.058 0.000 0.987 423 T HN 0.501 nan 8.240 nan 0.000 0.535 424 V N 6.118 125.991 119.914 -0.067 0.000 2.427 424 V HA 0.113 4.240 4.120 0.012 0.000 0.268 424 V C 1.264 177.288 176.094 -0.117 0.000 1.046 424 V CA 0.061 62.293 62.300 -0.114 0.000 0.970 424 V CB 0.542 32.291 31.823 -0.123 0.000 1.001 424 V HN 0.812 nan 8.190 nan 0.000 0.476 425 L N 4.182 125.314 121.223 -0.152 0.000 2.298 425 L HA 0.437 4.784 4.340 0.012 0.000 0.209 425 L C 1.114 177.924 176.870 -0.100 0.000 1.084 425 L CA 0.822 55.579 54.840 -0.138 0.000 0.816 425 L CB -0.001 41.929 42.059 -0.215 0.000 0.967 425 L HN 0.762 nan 8.230 nan 0.000 0.460 426 G N -0.761 107.951 108.800 -0.147 0.000 2.720 426 G HA2 0.556 4.523 3.960 0.012 0.000 0.295 426 G HA3 0.556 4.523 3.960 0.012 0.000 0.295 426 G C -1.929 172.702 174.900 -0.449 0.000 1.437 426 G CA -0.291 44.654 45.100 -0.258 0.000 0.886 426 G HN -0.272 nan 8.290 nan 0.000 0.509 427 V N 2.039 121.589 119.914 -0.607 0.000 2.735 427 V HA 0.657 4.784 4.120 0.012 0.000 0.310 427 V C -1.033 174.626 176.094 -0.724 0.000 1.061 427 V CA -0.890 61.086 62.300 -0.539 0.000 0.913 427 V CB 2.024 33.663 31.823 -0.306 0.000 1.005 427 V HN 0.818 nan 8.190 nan 0.000 0.428 428 H N 4.950 124.007 119.070 -0.022 0.000 2.759 428 H HA 0.697 5.260 4.556 0.012 0.000 0.354 428 H C -1.261 174.053 175.328 -0.024 0.000 1.074 428 H CA -0.534 55.511 56.048 -0.005 0.000 1.226 428 H CB 2.194 31.964 29.762 0.013 0.000 1.648 428 H HN 0.416 nan 8.280 nan 0.000 0.529 429 L N 2.885 124.138 121.223 0.051 0.000 2.388 429 L HA 0.480 4.828 4.340 0.012 0.000 0.264 429 L C -1.023 175.705 176.870 -0.237 0.000 0.998 429 L CA -1.008 53.768 54.840 -0.105 0.000 0.817 429 L CB 2.715 44.756 42.059 -0.029 0.000 1.338 429 L HN 0.235 nan 8.230 nan 0.000 0.414 430 L N 1.711 122.618 121.223 -0.526 0.000 2.436 430 L HA 1.009 5.356 4.340 0.012 0.000 0.268 430 L C -0.264 176.068 176.870 -0.896 0.000 0.974 430 L CA 0.289 54.819 54.840 -0.515 0.000 0.826 430 L CB 1.839 43.705 42.059 -0.322 0.000 1.291 430 L HN 0.762 nan 8.230 nan 0.000 0.406 431 G N 2.671 111.201 108.800 -0.451 0.000 2.334 431 G HA2 0.050 4.017 3.960 0.012 0.000 0.566 431 G HA3 0.050 4.017 3.960 0.012 0.000 0.566 431 G C -1.710 173.272 174.900 0.135 0.000 1.413 431 G CA -0.926 44.099 45.100 -0.125 0.000 0.993 431 G HN 0.635 nan 8.290 nan 0.000 0.642 432 D N 0.309 120.833 120.400 0.208 0.000 2.583 432 D HA 0.387 5.034 4.640 0.012 0.000 0.232 432 D C 1.555 177.971 176.300 0.194 0.000 1.128 432 D CA 2.416 56.510 54.000 0.156 0.000 0.859 432 D CB 0.840 41.726 40.800 0.144 0.000 1.169 432 D HN 1.945 nan 8.370 nan 0.000 0.481 433 G N 1.849 110.716 108.800 0.110 0.000 2.241 433 G HA2 -0.371 3.597 3.960 0.012 0.000 0.244 433 G HA3 -0.371 3.597 3.960 0.012 0.000 0.244 433 G C 1.255 176.215 174.900 0.100 0.000 0.998 433 G CA 0.804 45.964 45.100 0.099 0.000 0.621 433 G HN 0.720 nan 8.290 nan 0.000 0.519 434 A N 1.386 124.268 122.820 0.104 0.000 1.917 434 A HA 0.137 4.465 4.320 0.012 0.000 0.219 434 A C 0.616 178.181 177.584 -0.033 0.000 1.182 434 A CA 2.732 54.800 52.037 0.052 0.000 0.633 434 A CB -1.170 17.791 19.000 -0.065 0.000 0.819 434 A HN 0.488 nan 8.150 nan 0.000 0.448 435 P HA -0.111 nan 4.420 nan 0.000 0.217 435 P C 1.245 178.539 177.300 -0.010 0.000 1.150 435 P CA 1.100 64.113 63.100 -0.146 0.000 0.832 435 P CB 0.006 31.479 31.700 -0.379 0.000 0.787 436 E N -0.342 119.873 120.200 0.025 0.000 2.047 436 E HA -0.093 4.264 4.350 0.012 0.000 0.191 436 E C 2.143 178.769 176.600 0.044 0.000 0.987 436 E CA 0.964 57.392 56.400 0.047 0.000 0.799 436 E CB -0.849 28.882 29.700 0.051 0.000 0.752 436 E HN 0.321 nan 8.360 nan 0.000 0.449 437 I N 0.767 121.370 120.570 0.055 0.000 2.208 437 I HA -0.256 3.921 4.170 0.012 0.000 0.245 437 I C 2.428 178.585 176.117 0.066 0.000 1.097 437 I CA 0.724 62.066 61.300 0.070 0.000 1.363 437 I CB -0.217 37.852 38.000 0.115 0.000 1.051 437 I HN 0.025 nan 8.210 nan 0.000 0.413 438 I N 0.691 121.292 120.570 0.051 0.000 2.830 438 I HA -0.247 3.930 4.170 0.012 0.000 0.263 438 I C 2.372 178.511 176.117 0.037 0.000 1.230 438 I CA 1.208 62.532 61.300 0.041 0.000 1.480 438 I CB -0.327 37.684 38.000 0.020 0.000 1.095 438 I HN 0.202 nan 8.210 nan 0.000 0.455 439 Q N 1.173 120.994 119.800 0.034 0.000 2.020 439 Q HA -0.145 4.202 4.340 0.012 0.000 0.202 439 Q C 2.143 178.157 176.000 0.024 0.000 0.982 439 Q CA 2.447 58.266 55.803 0.027 0.000 0.838 439 Q CB -0.505 28.249 28.738 0.027 0.000 0.899 439 Q HN 0.513 nan 8.270 nan 0.000 0.423 440 A N -0.720 122.116 122.820 0.026 0.000 2.167 440 A HA 0.029 4.356 4.320 0.012 0.000 0.214 440 A C 2.101 179.705 177.584 0.033 0.000 1.151 440 A CA 0.952 52.999 52.037 0.016 0.000 0.735 440 A CB -0.296 18.706 19.000 0.003 0.000 0.802 440 A HN 0.269 nan 8.150 nan 0.000 0.467 441 V N -0.174 119.781 119.914 0.069 0.000 2.427 441 V HA -0.158 3.969 4.120 0.012 0.000 0.248 441 V C 2.798 178.939 176.094 0.078 0.000 1.051 441 V CA 1.735 64.110 62.300 0.125 0.000 1.048 441 V CB -1.247 30.654 31.823 0.129 0.000 0.666 441 V HN 0.585 nan 8.190 nan 0.000 0.456 442 G N 0.245 109.068 108.800 0.038 0.000 2.469 442 G HA2 -0.229 3.739 3.960 0.012 0.000 0.219 442 G HA3 -0.229 3.739 3.960 0.012 0.000 0.219 442 G C 1.623 176.532 174.900 0.015 0.000 1.150 442 G CA 1.463 46.575 45.100 0.019 0.000 0.763 442 G HN 0.418 nan 8.290 nan 0.000 0.561 443 V N 0.552 120.471 119.914 0.009 0.000 2.307 443 V HA -0.199 3.928 4.120 0.012 0.000 0.245 443 V C 3.035 179.123 176.094 -0.009 0.000 1.045 443 V CA 1.650 63.946 62.300 -0.006 0.000 1.024 443 V CB -0.947 30.866 31.823 -0.017 0.000 0.651 443 V HN 0.494 nan 8.190 nan 0.000 0.449 444 C N -0.096 119.200 119.300 -0.006 0.000 2.396 444 C HA -0.173 4.294 4.460 0.012 0.000 0.277 444 C C 2.567 177.577 174.990 0.034 0.000 1.231 444 C CA 0.846 59.853 59.018 -0.018 0.000 1.775 444 C CB -1.234 26.510 27.740 0.008 0.000 2.036 444 C HN 0.485 nan 8.230 nan 0.000 0.484 445 L N 0.314 121.568 121.223 0.052 0.000 2.313 445 L HA 0.043 4.390 4.340 0.012 0.000 0.214 445 L C 2.560 179.440 176.870 0.017 0.000 1.119 445 L CA 1.413 56.277 54.840 0.040 0.000 0.809 445 L CB -0.676 41.400 42.059 0.028 0.000 0.933 445 L HN 0.274 nan 8.230 nan 0.000 0.449 446 R N -0.730 119.774 120.500 0.007 0.000 2.235 446 R HA 0.029 4.376 4.340 0.012 0.000 0.213 446 R C 1.263 177.561 176.300 -0.004 0.000 1.059 446 R CA 0.748 56.848 56.100 -0.000 0.000 0.997 446 R CB -0.136 30.160 30.300 -0.006 0.000 0.884 446 R HN 0.330 nan 8.270 nan 0.000 0.462 447 L N 1.317 122.534 121.223 -0.009 0.000 2.700 447 L HA 0.098 4.445 4.340 0.012 0.000 0.234 447 L C -0.134 176.727 176.870 -0.015 0.000 1.156 447 L CA -0.243 54.586 54.840 -0.019 0.000 0.946 447 L CB -0.505 41.531 42.059 -0.040 0.000 1.216 447 L HN 0.329 nan 8.230 nan 0.000 0.493 448 N N 0.282 118.982 118.700 0.000 0.000 2.689 448 N HA -0.243 4.504 4.740 0.012 0.000 0.263 448 N C 0.181 175.694 175.510 0.005 0.000 0.987 448 N CA 0.378 53.432 53.050 0.007 0.000 0.782 448 N CB -0.710 37.783 38.487 0.010 0.000 0.903 448 N HN 0.318 nan 8.380 nan 0.000 0.547 449 A N 0.876 123.708 122.820 0.021 0.000 2.561 449 A HA 0.200 4.527 4.320 0.012 0.000 0.234 449 A C 0.563 178.187 177.584 0.067 0.000 1.055 449 A CA 0.231 52.291 52.037 0.039 0.000 0.756 449 A CB 0.383 19.450 19.000 0.112 0.000 0.986 449 A HN 0.624 nan 8.150 nan 0.000 0.505 450 K N 1.733 122.150 120.400 0.030 0.000 2.238 450 K HA 0.416 4.744 4.320 0.012 0.000 0.239 450 K C 0.744 177.341 176.600 -0.005 0.000 0.987 450 K CA -0.919 55.362 56.287 -0.010 0.000 0.857 450 K CB 1.161 33.624 32.500 -0.062 0.000 1.154 450 K HN 0.435 nan 8.250 nan 0.000 0.439 451 I N 2.048 122.552 120.570 -0.109 0.000 2.194 451 I HA -0.347 3.830 4.170 0.012 0.000 0.246 451 I C 2.190 178.027 176.117 -0.467 0.000 1.093 451 I CA 2.123 63.281 61.300 -0.237 0.000 1.355 451 I CB -0.382 37.417 38.000 -0.336 0.000 1.046 451 I HN 0.817 nan 8.210 nan 0.000 0.413 452 S N -0.405 114.905 115.700 -0.650 0.000 2.399 452 S HA -0.192 4.286 4.470 0.012 0.000 0.231 452 S C 1.807 176.035 174.600 -0.620 0.000 1.022 452 S CA 1.197 58.673 58.200 -1.208 0.000 0.983 452 S CB -0.826 61.933 63.200 -0.735 0.000 0.803 452 S HN 0.521 nan 8.310 nan 0.000 0.480 453 D N 1.092 121.308 120.400 -0.306 0.000 2.149 453 D HA -0.071 4.576 4.640 0.012 0.000 0.198 453 D C 1.500 177.658 176.300 -0.235 0.000 0.990 453 D CA 1.153 55.016 54.000 -0.228 0.000 0.839 453 D CB -0.420 40.259 40.800 -0.202 0.000 0.948 453 D HN 0.501 nan 8.370 nan 0.000 0.460 454 F N 0.440 120.252 119.950 -0.230 0.000 2.128 454 F HA -0.169 4.366 4.527 0.014 0.000 0.295 454 F C 2.419 178.175 175.800 -0.073 0.000 1.100 454 F CA 0.826 58.742 58.000 -0.139 0.000 1.260 454 F CB -0.664 38.256 39.000 -0.134 0.000 1.009 454 F HN 0.038 nan 8.300 nan 0.000 0.476 455 Y N -0.783 119.572 120.300 0.093 0.000 2.314 455 Y HA -0.025 4.533 4.550 0.012 0.000 0.293 455 Y C 1.717 177.621 175.900 0.008 0.000 1.129 455 Y CA 0.678 58.794 58.100 0.027 0.000 1.201 455 Y CB -1.679 36.774 38.460 -0.012 0.000 0.999 455 Y HN -0.059 nan 8.280 nan 0.000 0.541 456 N N 0.103 118.865 118.700 0.103 0.000 2.459 456 N HA -0.042 4.705 4.740 0.012 0.000 0.181 456 N C 0.034 175.556 175.510 0.021 0.000 1.046 456 N CA 1.004 54.100 53.050 0.076 0.000 0.904 456 N CB -0.392 38.096 38.487 0.001 0.000 0.964 456 N HN 0.330 nan 8.380 nan 0.000 0.444 457 T N 1.694 116.241 114.554 -0.011 0.000 2.901 457 T HA 0.232 4.590 4.350 0.012 0.000 0.301 457 T C 0.887 175.590 174.700 0.006 0.000 1.012 457 T CA -0.245 61.835 62.100 -0.032 0.000 1.135 457 T CB 1.038 69.856 68.868 -0.084 0.000 0.936 457 T HN -0.020 nan 8.240 nan 0.000 0.539 458 I N 2.617 123.187 120.570 -0.001 0.000 2.496 458 I HA 0.238 4.415 4.170 0.012 0.000 0.285 458 I C 1.484 177.610 176.117 0.016 0.000 1.080 458 I CA -0.371 60.934 61.300 0.009 0.000 1.404 458 I CB 0.492 38.493 38.000 0.002 0.000 1.403 458 I HN 0.673 nan 8.210 nan 0.000 0.539 459 G N 5.542 114.358 108.800 0.028 0.000 2.554 459 G HA2 0.297 4.264 3.960 0.012 0.000 0.238 459 G HA3 0.297 4.264 3.960 0.012 0.000 0.238 459 G C -0.265 174.664 174.900 0.049 0.000 1.259 459 G CA -0.419 44.707 45.100 0.044 0.000 0.843 459 G HN 0.410 nan 8.290 nan 0.000 0.582 460 V N 2.043 121.989 119.914 0.054 0.000 2.407 460 V HA 0.346 4.473 4.120 0.012 0.000 0.278 460 V C -0.133 176.018 176.094 0.095 0.000 1.037 460 V CA -0.486 61.846 62.300 0.054 0.000 0.900 460 V CB 0.967 32.803 31.823 0.021 0.000 0.983 460 V HN 0.892 nan 8.190 nan 0.000 0.459 461 H N 5.558 124.623 119.070 -0.008 0.000 2.667 461 H HA 0.731 5.294 4.556 0.011 0.000 0.353 461 H C -2.698 172.626 175.328 -0.007 0.000 1.072 461 H CA -1.690 54.355 56.048 -0.006 0.000 1.214 461 H CB 2.164 31.925 29.762 -0.001 0.000 1.600 461 H HN 0.547 nan 8.280 nan 0.000 0.527 462 P HA 0.342 nan 4.420 nan 0.000 0.297 462 P C -1.302 175.863 177.300 -0.226 0.000 1.319 462 P CA -0.599 62.139 63.100 -0.603 0.000 0.810 462 P CB 1.546 32.870 31.700 -0.626 0.000 0.947 463 T N -2.169 112.309 114.554 -0.126 0.000 2.864 463 T HA 0.360 4.717 4.350 0.012 0.000 0.299 463 T C 0.726 175.341 174.700 -0.141 0.000 1.166 463 T CA -0.582 61.449 62.100 -0.115 0.000 1.007 463 T CB 1.240 70.066 68.868 -0.070 0.000 1.219 463 T HN -0.017 nan 8.240 nan 0.000 0.506 464 S N 0.211 115.750 115.700 -0.268 0.000 2.395 464 S HA 0.092 4.569 4.470 0.012 0.000 0.225 464 S C 2.458 176.854 174.600 -0.339 0.000 1.027 464 S CA 0.838 58.719 58.200 -0.532 0.000 0.965 464 S CB -0.762 61.732 63.200 -1.175 0.000 0.812 464 S HN 0.913 nan 8.310 nan 0.000 0.482 465 A N 2.349 125.067 122.820 -0.170 0.000 1.978 465 A HA -0.207 4.120 4.320 0.012 0.000 0.220 465 A C 1.978 179.581 177.584 0.032 0.000 1.170 465 A CA 1.730 53.754 52.037 -0.022 0.000 0.636 465 A CB -0.699 18.308 19.000 0.010 0.000 0.810 465 A HN 0.765 nan 8.150 nan 0.000 0.448 466 E N -0.444 119.769 120.200 0.022 0.000 2.333 466 E HA -0.248 4.109 4.350 0.012 0.000 0.198 466 E C 1.498 178.145 176.600 0.078 0.000 1.007 466 E CA 1.306 57.742 56.400 0.062 0.000 0.845 466 E CB -0.225 29.523 29.700 0.081 0.000 0.766 466 E HN 0.498 nan 8.360 nan 0.000 0.507 467 E N 1.196 121.444 120.200 0.080 0.000 2.153 467 E HA -0.092 4.265 4.350 0.012 0.000 0.194 467 E C 1.935 178.603 176.600 0.113 0.000 0.988 467 E CA 0.844 57.311 56.400 0.111 0.000 0.811 467 E CB -0.198 29.609 29.700 0.179 0.000 0.746 467 E HN 0.409 nan 8.360 nan 0.000 0.466 468 L N -0.937 120.359 121.223 0.122 0.000 2.275 468 L HA -0.150 4.198 4.340 0.012 0.000 0.215 468 L C 1.382 178.350 176.870 0.162 0.000 1.119 468 L CA 0.554 55.465 54.840 0.118 0.000 0.790 468 L CB -0.047 42.113 42.059 0.169 0.000 0.919 468 L HN 0.210 nan 8.230 nan 0.000 0.443 469 C N -1.188 118.205 119.300 0.155 0.000 2.778 469 C HA 0.192 4.659 4.460 0.012 0.000 0.294 469 C C 1.641 176.703 174.990 0.120 0.000 1.331 469 C CA -0.179 58.934 59.018 0.158 0.000 1.741 469 C CB -0.696 27.114 27.740 0.118 0.000 2.106 469 C HN 0.339 nan 8.230 nan 0.000 0.603 470 S N 0.058 115.813 115.700 0.091 0.000 2.846 470 S HA 0.336 4.813 4.470 0.012 0.000 0.249 470 S C 0.054 174.675 174.600 0.034 0.000 1.028 470 S CA -0.102 58.128 58.200 0.050 0.000 1.043 470 S CB 0.010 63.224 63.200 0.022 0.000 0.990 470 S HN 0.512 nan 8.310 nan 0.000 0.564 471 M N 2.474 122.111 119.600 0.060 0.000 2.114 471 M HA 0.408 4.895 4.480 0.012 0.000 0.332 471 M C 0.889 177.215 176.300 0.044 0.000 1.014 471 M CA -0.262 55.075 55.300 0.061 0.000 0.956 471 M CB 1.549 34.199 32.600 0.083 0.000 1.551 471 M HN 0.239 nan 8.290 nan 0.000 0.427 472 R N 0.014 120.511 120.500 -0.004 0.000 2.435 472 R HA 0.269 4.616 4.340 0.012 0.000 0.221 472 R C -0.390 176.016 176.300 0.176 0.000 0.885 472 R CA -0.022 55.979 56.100 -0.165 0.000 1.018 472 R CB 0.427 30.271 30.300 -0.760 0.000 1.259 472 R HN 0.405 nan 8.270 nan 0.000 0.597 473 T N 3.967 118.630 114.554 0.182 0.000 2.756 473 T HA 0.400 4.757 4.350 0.012 0.000 0.290 473 T C -2.614 172.026 174.700 -0.100 0.000 0.985 473 T CA -1.618 60.542 62.100 0.099 0.000 0.955 473 T CB 1.872 70.747 68.868 0.011 0.000 0.930 473 T HN -0.008 nan 8.240 nan 0.000 0.451 474 P HA 0.158 nan 4.420 nan 0.000 0.266 474 P C 0.540 177.471 177.300 -0.615 0.000 1.193 474 P CA 0.079 62.521 63.100 -1.097 0.000 0.770 474 P CB 0.597 31.457 31.700 -1.399 0.000 0.836 475 S N 1.055 116.389 115.700 -0.610 0.000 2.406 475 S HA 0.053 4.531 4.470 0.012 0.000 0.224 475 S C 0.286 174.791 174.600 -0.158 0.000 1.030 475 S CA 0.926 58.952 58.200 -0.291 0.000 0.958 475 S CB -0.385 62.691 63.200 -0.207 0.000 0.811 475 S HN 0.673 nan 8.310 nan 0.000 0.489 476 Y N -2.603 117.453 120.300 -0.405 0.000 2.871 476 Y HA 0.694 5.252 4.550 0.014 0.000 0.331 476 Y C -1.415 174.169 175.900 -0.526 0.000 1.378 476 Y CA -2.040 55.878 58.100 -0.303 0.000 1.079 476 Y CB 0.626 38.964 38.460 -0.203 0.000 1.441 476 Y HN -0.056 nan 8.280 nan 0.000 0.446 477 Y N -1.167 119.107 120.300 -0.043 0.000 2.677 477 Y HA 0.666 5.223 4.550 0.012 0.000 0.334 477 Y C -1.567 174.245 175.900 -0.148 0.000 1.154 477 Y CA -1.566 56.481 58.100 -0.089 0.000 1.070 477 Y CB 2.236 40.630 38.460 -0.109 0.000 1.294 477 Y HN 0.564 nan 8.280 nan 0.000 0.475 478 Y N 0.312 120.765 120.300 0.255 0.000 2.350 478 Y HA 0.632 5.189 4.550 0.013 0.000 0.338 478 Y C -0.853 175.143 175.900 0.161 0.000 0.961 478 Y CA -1.140 57.071 58.100 0.185 0.000 1.100 478 Y CB 1.930 40.483 38.460 0.155 0.000 1.179 478 Y HN 0.154 nan 8.280 nan 0.000 0.454 479 V N 4.097 124.154 119.914 0.239 0.000 2.409 479 V HA 0.269 4.396 4.120 0.012 0.000 0.291 479 V C -0.136 176.045 176.094 0.145 0.000 1.020 479 V CA -1.617 60.778 62.300 0.159 0.000 0.848 479 V CB 1.399 33.266 31.823 0.074 0.000 0.990 479 V HN 0.823 nan 8.190 nan 0.000 0.430 480 K N 3.845 124.327 120.400 0.138 0.000 3.035 480 K HA -0.264 4.063 4.320 0.012 0.000 0.262 480 K C 1.183 177.854 176.600 0.118 0.000 1.024 480 K CA 0.686 57.037 56.287 0.108 0.000 0.748 480 K CB -1.417 31.128 32.500 0.075 0.000 1.247 480 K HN 1.555 nan 8.250 nan 0.000 0.482 481 G N 0.206 109.105 108.800 0.164 0.000 2.267 481 G HA2 -0.371 3.597 3.960 0.012 0.000 0.257 481 G HA3 -0.371 3.597 3.960 0.012 0.000 0.257 481 G C -0.103 174.961 174.900 0.274 0.000 0.998 481 G CA 0.581 45.788 45.100 0.179 0.000 0.620 481 G HN 0.516 nan 8.290 nan 0.000 0.529 482 E N 1.084 121.416 120.200 0.220 0.000 2.194 482 E HA 0.394 4.751 4.350 0.012 0.000 0.284 482 E C 0.426 177.094 176.600 0.113 0.000 1.035 482 E CA -0.647 55.849 56.400 0.159 0.000 0.836 482 E CB 0.354 30.102 29.700 0.081 0.000 1.070 482 E HN 0.296 nan 8.360 nan 0.000 0.401 483 K N 5.856 126.257 120.400 0.001 0.000 2.412 483 K HA 0.134 4.461 4.320 0.012 0.000 0.281 483 K C -0.365 176.119 176.600 -0.193 0.000 1.027 483 K CA 0.233 56.303 56.287 -0.361 0.000 0.989 483 K CB 0.312 32.559 32.500 -0.423 0.000 0.935 483 K HN 0.572 nan 8.250 nan 0.000 0.475 484 M N 1.472 120.973 119.600 -0.166 0.000 2.471 484 M HA 0.200 4.688 4.480 0.012 0.000 0.284 484 M C -0.085 176.233 176.300 0.029 0.000 1.203 484 M CA -0.840 54.421 55.300 -0.065 0.000 0.915 484 M CB 1.810 34.390 32.600 -0.033 0.000 1.734 484 M HN 0.583 nan 8.290 nan 0.000 0.485 485 E N 1.480 121.695 120.200 0.026 0.000 2.028 485 E HA 0.047 4.404 4.350 0.012 0.000 0.190 485 E C -0.106 176.585 176.600 0.152 0.000 0.984 485 E CA 1.114 57.567 56.400 0.088 0.000 0.800 485 E CB 0.557 30.273 29.700 0.026 0.000 0.758 485 E HN 0.477 nan 8.360 nan 0.000 0.448 486 K N 0.923 121.361 120.400 0.063 0.000 2.123 486 K HA 0.318 4.646 4.320 0.012 0.000 0.259 486 K C -0.034 176.482 176.600 -0.140 0.000 0.960 486 K CA -0.510 55.780 56.287 0.005 0.000 0.872 486 K CB 1.386 33.876 32.500 -0.016 0.000 1.079 486 K HN 0.094 nan 8.250 nan 0.000 0.440 487 L N 3.263 124.263 121.223 -0.371 0.000 2.473 487 L HA 0.029 4.377 4.340 0.012 0.000 0.268 487 L C -0.776 175.983 176.870 -0.186 0.000 1.215 487 L CA -1.057 53.530 54.840 -0.422 0.000 0.823 487 L CB 0.104 41.846 42.059 -0.528 0.000 1.099 487 L HN 0.500 nan 8.230 nan 0.000 0.483 488 P HA 0.011 nan 4.420 nan 0.000 0.224 488 P C -0.896 176.371 177.300 -0.054 0.000 1.157 488 P CA 0.732 63.790 63.100 -0.071 0.000 0.799 488 P CB 0.104 31.776 31.700 -0.047 0.000 0.809 489 D N 0.000 120.365 120.400 -0.058 0.000 6.856 489 D HA 0.000 4.647 4.640 0.012 0.000 0.175 489 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 489 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 489 D HN 0.000 nan 8.370 nan 0.000 0.683