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 2vxy_1_A DATA FIRST_RESID 11 DATA SEQUENCE LASIKVIGVG GGGNNAVNRM IENEVQGVEY IAVNTDAQAL NLSKAEVKMQ DATA SEQUENCE IGAKLTRGLG AGANPEVGKK AAEESKEQIE EALKGADMVF VTAGMGGGTG DATA SEQUENCE TGAAPVIAQI AKDLGALTVG VVTRPFTFEG RKRQLQAAGG ISAMKEAVDT DATA SEQUENCE LIVIPNDRIL EIVDKNTPML EAFREADNVL RQGVQGISDL IATPGLINLD DATA SEQUENCE FADVKTIMSN KGSALMGIGI ATGENRAAEA AKKAISSPLL EAAIDGAQGV DATA SEQUENCE LMNITGGTNL SLYEVQEAAD IVASASDQDV NMIFGSVINE NLKDEIVVTV DATA SEQUENCE IATGFI 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.808 176.870 -0.103 0.000 1.165 11 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 11 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 12 A N 1.008 123.744 122.820 -0.140 0.000 2.483 12 A HA 0.459 4.778 4.320 -0.002 0.000 0.238 12 A C 0.286 177.774 177.584 -0.160 0.000 1.070 12 A CA 0.254 52.127 52.037 -0.272 0.000 0.770 12 A CB 0.688 19.450 19.000 -0.397 0.000 1.008 12 A HN 0.567 nan 8.150 nan 0.000 0.497 13 S N 1.386 116.978 115.700 -0.179 0.000 2.430 13 S HA 0.558 5.027 4.470 -0.002 0.000 0.289 13 S C -0.431 174.124 174.600 -0.074 0.000 1.143 13 S CA -0.419 57.718 58.200 -0.105 0.000 1.067 13 S CB -0.655 62.485 63.200 -0.099 0.000 0.964 13 S HN 0.433 nan 8.310 nan 0.000 0.485 14 I N 5.012 125.563 120.570 -0.032 0.000 2.498 14 I HA 0.441 4.610 4.170 -0.002 0.000 0.290 14 I C -0.339 175.783 176.117 0.009 0.000 1.032 14 I CA -0.754 60.562 61.300 0.026 0.000 1.073 14 I CB 2.164 40.228 38.000 0.107 0.000 1.251 14 I HN 0.410 nan 8.210 nan 0.000 0.426 15 K N 4.933 125.356 120.400 0.038 0.000 2.207 15 K HA 0.714 5.033 4.320 -0.002 0.000 0.255 15 K C -1.216 175.449 176.600 0.109 0.000 0.941 15 K CA -0.809 55.492 56.287 0.023 0.000 0.825 15 K CB 2.957 35.469 32.500 0.020 0.000 1.119 15 K HN 0.250 nan 8.250 nan 0.000 0.430 16 V N 4.554 124.497 119.914 0.048 0.000 2.409 16 V HA 0.333 4.452 4.120 -0.002 0.000 0.291 16 V C -0.542 175.649 176.094 0.161 0.000 1.020 16 V CA -0.884 61.504 62.300 0.147 0.000 0.848 16 V CB 1.311 33.171 31.823 0.061 0.000 0.990 16 V HN 0.602 nan 8.190 nan 0.000 0.430 17 I N 4.347 125.014 120.570 0.161 0.000 2.330 17 I HA 0.487 4.656 4.170 -0.002 0.000 0.289 17 I C 0.800 176.989 176.117 0.120 0.000 1.001 17 I CA -0.244 61.130 61.300 0.124 0.000 1.193 17 I CB 1.340 39.395 38.000 0.091 0.000 1.345 17 I HN 0.667 nan 8.210 nan 0.000 0.461 18 G N 6.047 114.912 108.800 0.109 0.000 2.319 18 G HA2 0.521 4.480 3.960 -0.002 0.000 0.308 18 G HA3 0.521 4.480 3.960 -0.002 0.000 0.308 18 G C -0.600 174.337 174.900 0.061 0.000 1.117 18 G CA -0.249 44.901 45.100 0.083 0.000 0.903 18 G HN 0.343 nan 8.290 nan 0.000 0.436 19 V N 2.917 122.863 119.914 0.053 0.000 2.384 19 V HA 0.822 4.941 4.120 -0.002 0.000 0.287 19 V C 0.999 177.113 176.094 0.033 0.000 1.020 19 V CA 0.669 62.994 62.300 0.041 0.000 0.850 19 V CB 0.421 32.268 31.823 0.040 0.000 0.987 19 V HN 1.586 nan 8.190 nan 0.000 0.436 20 G N 4.518 113.334 108.800 0.026 0.000 2.698 20 G HA2 -0.036 3.922 3.960 -0.002 0.000 0.233 20 G HA3 -0.036 3.922 3.960 -0.002 0.000 0.233 20 G C 0.900 175.810 174.900 0.017 0.000 1.352 20 G CA 0.155 45.266 45.100 0.019 0.000 0.879 20 G HN 1.301 nan 8.290 nan 0.000 0.567 21 G N -0.471 108.336 108.800 0.011 0.000 2.402 21 G HA2 0.247 4.206 3.960 -0.002 0.000 0.216 21 G HA3 0.247 4.206 3.960 -0.002 0.000 0.216 21 G C 1.924 176.834 174.900 0.017 0.000 1.162 21 G CA 2.002 47.105 45.100 0.005 0.000 0.777 21 G HN 1.865 nan 8.290 nan 0.000 0.539 22 G N 0.770 109.588 108.800 0.030 0.000 2.418 22 G HA2 0.073 4.032 3.960 -0.002 0.000 0.217 22 G HA3 0.073 4.032 3.960 -0.002 0.000 0.217 22 G C 1.775 176.699 174.900 0.041 0.000 1.158 22 G CA 1.335 46.463 45.100 0.046 0.000 0.771 22 G HN 0.572 nan 8.290 nan 0.000 0.545 23 G N 0.823 109.646 108.800 0.038 0.000 2.422 23 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.218 23 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.218 23 G C 1.719 176.639 174.900 0.034 0.000 1.146 23 G CA 1.194 46.321 45.100 0.043 0.000 0.769 23 G HN 0.471 nan 8.290 nan 0.000 0.547 24 N N 1.269 119.983 118.700 0.023 0.000 2.069 24 N HA -0.112 4.627 4.740 -0.002 0.000 0.191 24 N C 2.008 177.517 175.510 -0.002 0.000 1.031 24 N CA 1.711 54.766 53.050 0.009 0.000 0.852 24 N CB -0.343 38.146 38.487 0.004 0.000 1.018 24 N HN 0.227 nan 8.380 nan 0.000 0.423 25 N N -0.036 118.669 118.700 0.008 0.000 2.216 25 N HA 0.032 4.771 4.740 -0.002 0.000 0.183 25 N C 1.496 177.008 175.510 0.004 0.000 1.017 25 N CA 1.224 54.278 53.050 0.007 0.000 0.861 25 N CB -0.557 37.946 38.487 0.027 0.000 0.986 25 N HN 0.350 nan 8.380 nan 0.000 0.428 26 A N 0.369 123.199 122.820 0.016 0.000 1.902 26 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 26 A C 2.362 179.941 177.584 -0.008 0.000 1.181 26 A CA 1.272 53.318 52.037 0.014 0.000 0.623 26 A CB -0.857 18.161 19.000 0.030 0.000 0.818 26 A HN 0.105 nan 8.150 nan 0.000 0.443 27 V N 0.790 120.695 119.914 -0.014 0.000 2.295 27 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 27 V C 2.306 178.275 176.094 -0.208 0.000 1.049 27 V CA 2.283 64.536 62.300 -0.078 0.000 1.024 27 V CB -1.033 30.773 31.823 -0.027 0.000 0.648 27 V HN 0.561 nan 8.190 nan 0.000 0.447 28 N N 0.100 118.721 118.700 -0.130 0.000 2.149 28 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 28 N C 1.902 177.344 175.510 -0.114 0.000 1.019 28 N CA 1.071 54.041 53.050 -0.132 0.000 0.857 28 N CB -0.343 38.099 38.487 -0.074 0.000 0.997 28 N HN 0.303 nan 8.380 nan 0.000 0.426 29 R N 0.331 120.788 120.500 -0.071 0.000 2.092 29 R HA 0.050 4.388 4.340 -0.002 0.000 0.231 29 R C 2.118 178.385 176.300 -0.055 0.000 1.119 29 R CA 0.777 56.850 56.100 -0.044 0.000 0.970 29 R CB -0.600 29.692 30.300 -0.013 0.000 0.864 29 R HN 0.422 nan 8.270 nan 0.000 0.440 30 M N -0.069 119.486 119.600 -0.075 0.000 2.086 30 M HA -0.129 4.350 4.480 -0.002 0.000 0.261 30 M C 2.321 178.564 176.300 -0.094 0.000 1.067 30 M CA 1.639 56.915 55.300 -0.041 0.000 1.116 30 M CB -0.385 32.250 32.600 0.059 0.000 1.348 30 M HN 0.016 nan 8.290 nan 0.000 0.407 31 I N 0.107 120.508 120.570 -0.281 0.000 2.226 31 I HA -0.262 3.906 4.170 -0.002 0.000 0.245 31 I C 2.120 178.175 176.117 -0.104 0.000 1.100 31 I CA 1.418 62.563 61.300 -0.257 0.000 1.374 31 I CB -0.405 37.370 38.000 -0.375 0.000 1.057 31 I HN 0.327 nan 8.210 nan 0.000 0.413 32 E N 0.613 120.760 120.200 -0.088 0.000 2.153 32 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 32 E C 1.373 177.959 176.600 -0.023 0.000 0.988 32 E CA 0.851 57.224 56.400 -0.045 0.000 0.811 32 E CB -0.115 29.562 29.700 -0.038 0.000 0.746 32 E HN 0.473 nan 8.360 nan 0.000 0.466 33 N N 0.872 119.562 118.700 -0.018 0.000 2.322 33 N HA -0.032 4.707 4.740 -0.002 0.000 0.194 33 N C -0.737 174.782 175.510 0.015 0.000 1.126 33 N CA 0.254 53.305 53.050 0.001 0.000 0.845 33 N CB 0.437 38.927 38.487 0.005 0.000 0.976 33 N HN 0.167 nan 8.380 nan 0.000 0.475 34 E N -0.079 120.131 120.200 0.017 0.000 2.297 34 E HA -0.154 4.195 4.350 -0.002 0.000 0.228 34 E C -0.678 175.959 176.600 0.063 0.000 1.213 34 E CA 0.032 56.455 56.400 0.038 0.000 0.712 34 E CB -1.699 28.017 29.700 0.027 0.000 1.202 34 E HN 0.039 nan 8.360 nan 0.000 0.376 35 V N 1.972 121.944 119.914 0.096 0.000 2.446 35 V HA -0.039 4.079 4.120 -0.002 0.000 0.276 35 V C 0.951 177.119 176.094 0.123 0.000 1.030 35 V CA 0.528 62.894 62.300 0.109 0.000 1.033 35 V CB 0.909 32.811 31.823 0.132 0.000 0.993 35 V HN 0.199 nan 8.190 nan 0.000 0.477 36 Q N 2.764 122.599 119.800 0.059 0.000 2.193 36 Q HA 0.503 4.842 4.340 -0.002 0.000 0.246 36 Q C 1.258 177.257 176.000 -0.001 0.000 0.959 36 Q CA 0.236 56.062 55.803 0.038 0.000 0.904 36 Q CB 1.486 30.242 28.738 0.029 0.000 1.238 36 Q HN 1.037 nan 8.270 nan 0.000 0.469 37 G N -0.384 108.407 108.800 -0.014 0.000 2.162 37 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 37 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 37 G C 0.088 174.946 174.900 -0.070 0.000 0.976 37 G CA 0.478 45.560 45.100 -0.031 0.000 0.655 37 G HN 0.663 nan 8.290 nan 0.000 0.533 38 V N -3.232 116.591 119.914 -0.152 0.000 2.914 38 V HA 0.866 4.985 4.120 -0.002 0.000 0.314 38 V C -0.110 175.769 176.094 -0.358 0.000 1.084 38 V CA -1.111 61.038 62.300 -0.251 0.000 0.963 38 V CB 2.198 33.806 31.823 -0.360 0.000 1.025 38 V HN 0.369 nan 8.190 nan 0.000 0.432 39 E N 1.665 121.703 120.200 -0.269 0.000 2.197 39 E HA 0.423 4.772 4.350 -0.002 0.000 0.281 39 E C -1.763 174.689 176.600 -0.246 0.000 0.995 39 E CA -0.607 55.681 56.400 -0.188 0.000 0.808 39 E CB 1.227 30.888 29.700 -0.065 0.000 1.093 39 E HN 0.761 nan 8.360 nan 0.000 0.394 40 Y N 3.377 123.694 120.300 0.028 0.000 2.361 40 Y HA 0.440 4.988 4.550 -0.003 0.000 0.332 40 Y C 0.169 176.086 175.900 0.027 0.000 1.101 40 Y CA -0.573 57.544 58.100 0.029 0.000 1.137 40 Y CB 1.227 39.697 38.460 0.018 0.000 1.207 40 Y HN 0.378 nan 8.280 nan 0.000 0.463 41 I N 2.756 123.443 120.570 0.195 0.000 2.468 41 I HA 0.514 4.683 4.170 -0.002 0.000 0.285 41 I C -0.736 175.445 176.117 0.107 0.000 1.039 41 I CA -0.903 60.468 61.300 0.118 0.000 1.074 41 I CB 1.611 39.659 38.000 0.080 0.000 1.228 41 I HN 0.686 nan 8.210 nan 0.000 0.436 42 A N 6.706 129.573 122.820 0.079 0.000 2.274 42 A HA 0.783 5.102 4.320 -0.002 0.000 0.309 42 A C -0.592 177.018 177.584 0.043 0.000 1.226 42 A CA -0.393 51.678 52.037 0.056 0.000 0.853 42 A CB 0.849 19.870 19.000 0.034 0.000 1.146 42 A HN 0.448 nan 8.150 nan 0.000 0.518 43 V N 3.929 123.868 119.914 0.041 0.000 2.487 43 V HA 0.601 4.720 4.120 -0.002 0.000 0.298 43 V C -0.432 175.677 176.094 0.025 0.000 1.028 43 V CA -0.685 61.635 62.300 0.032 0.000 0.860 43 V CB 1.656 33.500 31.823 0.035 0.000 0.991 43 V HN 0.959 nan 8.190 nan 0.000 0.427 44 N N 1.298 120.010 118.700 0.020 0.000 2.745 44 N HA 0.256 4.994 4.740 -0.002 0.000 0.256 44 N C 0.556 176.073 175.510 0.012 0.000 1.268 44 N CA 0.254 53.313 53.050 0.015 0.000 0.887 44 N CB 2.576 41.070 38.487 0.012 0.000 1.575 44 N HN 0.650 nan 8.380 nan 0.000 0.496 45 T N -2.649 111.911 114.554 0.010 0.000 3.054 45 T HA 0.064 4.413 4.350 -0.002 0.000 0.259 45 T C 0.373 175.076 174.700 0.005 0.000 1.092 45 T CA 0.480 62.584 62.100 0.008 0.000 1.121 45 T CB 0.029 68.901 68.868 0.007 0.000 0.912 45 T HN 0.361 nan 8.240 nan 0.000 0.489 46 D N 1.294 121.696 120.400 0.004 0.000 2.380 46 D HA 0.557 5.195 4.640 -0.002 0.000 0.230 46 D C 1.148 177.449 176.300 0.001 0.000 1.154 46 D CA -0.246 53.755 54.000 0.001 0.000 0.859 46 D CB 1.268 42.067 40.800 -0.001 0.000 1.045 46 D HN 0.178 nan 8.370 nan 0.000 0.495 47 A N 4.109 126.930 122.820 0.001 0.000 1.969 47 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 47 A C 1.921 179.505 177.584 -0.001 0.000 1.169 47 A CA 1.189 53.227 52.037 0.001 0.000 0.635 47 A CB -0.254 18.746 19.000 0.001 0.000 0.810 47 A HN 0.700 nan 8.150 nan 0.000 0.445 48 Q N -0.579 119.219 119.800 -0.003 0.000 2.046 48 Q HA -0.080 4.259 4.340 -0.002 0.000 0.200 48 Q C 2.474 178.470 176.000 -0.006 0.000 0.975 48 Q CA 1.345 57.145 55.803 -0.005 0.000 0.836 48 Q CB -0.371 28.363 28.738 -0.007 0.000 0.896 48 Q HN 0.663 nan 8.270 nan 0.000 0.428 49 A N 1.016 123.832 122.820 -0.007 0.000 1.902 49 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 49 A C 2.059 179.640 177.584 -0.005 0.000 1.181 49 A CA 1.076 53.108 52.037 -0.008 0.000 0.623 49 A CB -0.632 18.363 19.000 -0.009 0.000 0.818 49 A HN 0.320 nan 8.150 nan 0.000 0.443 50 L N 0.551 121.773 121.223 -0.001 0.000 2.079 50 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 50 L C 1.537 178.407 176.870 -0.001 0.000 1.081 50 L CA 1.967 56.808 54.840 0.001 0.000 0.752 50 L CB -0.854 41.208 42.059 0.005 0.000 0.896 50 L HN 0.333 nan 8.230 nan 0.000 0.433 51 N N -0.691 118.008 118.700 -0.002 0.000 2.550 51 N HA -0.039 4.700 4.740 -0.002 0.000 0.186 51 N C 1.497 177.003 175.510 -0.007 0.000 1.110 51 N CA 0.687 53.735 53.050 -0.003 0.000 0.912 51 N CB -0.023 38.463 38.487 -0.003 0.000 0.968 51 N HN 0.418 nan 8.380 nan 0.000 0.448 52 L N -0.406 120.811 121.223 -0.009 0.000 2.592 52 L HA 0.137 4.476 4.340 -0.002 0.000 0.227 52 L C 0.896 177.755 176.870 -0.018 0.000 1.127 52 L CA -0.097 54.735 54.840 -0.013 0.000 0.884 52 L CB -0.078 41.973 42.059 -0.014 0.000 1.065 52 L HN -0.060 nan 8.230 nan 0.000 0.457 53 S N 0.588 116.279 115.700 -0.016 0.000 2.549 53 S HA 0.010 4.478 4.470 -0.002 0.000 0.286 53 S C 1.120 175.700 174.600 -0.033 0.000 1.314 53 S CA -0.112 58.073 58.200 -0.025 0.000 1.062 53 S CB 0.707 63.899 63.200 -0.013 0.000 0.865 53 S HN 0.242 nan 8.310 nan 0.000 0.498 54 K N 2.716 123.081 120.400 -0.059 0.000 2.444 54 K HA 0.184 4.503 4.320 -0.002 0.000 0.193 54 K C 0.670 177.227 176.600 -0.072 0.000 1.024 54 K CA 0.112 56.357 56.287 -0.069 0.000 1.077 54 K CB 0.066 32.509 32.500 -0.095 0.000 0.833 54 K HN 0.655 nan 8.250 nan 0.000 0.517 55 A N 1.512 124.298 122.820 -0.056 0.000 2.425 55 A HA 0.039 4.358 4.320 -0.002 0.000 0.249 55 A C 0.677 178.277 177.584 0.027 0.000 1.084 55 A CA -0.240 51.795 52.037 -0.003 0.000 0.781 55 A CB 0.352 19.377 19.000 0.042 0.000 1.019 55 A HN 0.256 nan 8.150 nan 0.000 0.490 56 E N 1.068 121.301 120.200 0.054 0.000 2.107 56 E HA -0.048 4.300 4.350 -0.002 0.000 0.191 56 E C -0.139 176.486 176.600 0.041 0.000 0.982 56 E CA 0.798 57.223 56.400 0.042 0.000 0.809 56 E CB -0.074 29.654 29.700 0.046 0.000 0.756 56 E HN 0.445 nan 8.360 nan 0.000 0.459 57 V N 2.516 122.463 119.914 0.056 0.000 2.368 57 V HA 0.118 4.237 4.120 -0.002 0.000 0.266 57 V C -0.161 175.960 176.094 0.045 0.000 1.045 57 V CA -0.049 62.279 62.300 0.048 0.000 0.899 57 V CB 0.785 32.639 31.823 0.051 0.000 1.006 57 V HN 0.062 nan 8.190 nan 0.000 0.470 58 K N 5.711 126.130 120.400 0.031 0.000 2.425 58 K HA 0.539 4.858 4.320 -0.002 0.000 0.259 58 K C -0.627 175.987 176.600 0.023 0.000 0.978 58 K CA -0.390 55.913 56.287 0.026 0.000 0.883 58 K CB 1.959 34.469 32.500 0.018 0.000 1.110 58 K HN 0.598 nan 8.250 nan 0.000 0.436 59 M N 3.786 123.401 119.600 0.025 0.000 2.047 59 M HA 0.135 4.614 4.480 -0.002 0.000 0.342 59 M C -0.737 175.574 176.300 0.018 0.000 1.058 59 M CA -0.527 54.786 55.300 0.022 0.000 0.991 59 M CB 1.057 33.672 32.600 0.025 0.000 1.474 59 M HN 0.559 nan 8.290 nan 0.000 0.419 60 Q N 6.071 125.880 119.800 0.014 0.000 2.293 60 Q HA 0.418 4.757 4.340 -0.002 0.000 0.263 60 Q C -1.008 174.999 176.000 0.012 0.000 1.002 60 Q CA -0.299 55.511 55.803 0.012 0.000 0.910 60 Q CB 0.653 29.396 28.738 0.009 0.000 1.185 60 Q HN 0.845 nan 8.270 nan 0.000 0.401 61 I N 0.079 120.656 120.570 0.012 0.000 2.750 61 I HA 0.729 4.898 4.170 -0.002 0.000 0.308 61 I C 0.704 176.827 176.117 0.009 0.000 1.016 61 I CA -0.465 60.841 61.300 0.011 0.000 1.098 61 I CB 1.696 39.704 38.000 0.013 0.000 1.279 61 I HN 0.763 nan 8.210 nan 0.000 0.454 62 G N 2.865 111.670 108.800 0.008 0.000 2.249 62 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.273 62 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.273 62 G C 0.848 175.752 174.900 0.006 0.000 1.036 62 G CA 0.658 45.762 45.100 0.007 0.000 0.824 62 G HN 1.346 nan 8.290 nan 0.000 0.504 63 A N -0.170 122.654 122.820 0.006 0.000 1.883 63 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 63 A C 2.328 179.915 177.584 0.005 0.000 1.186 63 A CA 2.232 54.272 52.037 0.005 0.000 0.624 63 A CB -0.360 18.643 19.000 0.005 0.000 0.822 63 A HN 0.612 nan 8.150 nan 0.000 0.444 64 K N -1.023 119.380 120.400 0.005 0.000 2.057 64 K HA -0.060 4.258 4.320 -0.002 0.000 0.206 64 K C 1.941 178.543 176.600 0.004 0.000 1.050 64 K CA 1.317 57.607 56.287 0.004 0.000 0.935 64 K CB -0.347 32.156 32.500 0.004 0.000 0.715 64 K HN 0.375 nan 8.250 nan 0.000 0.439 65 L N 1.046 122.272 121.223 0.004 0.000 2.056 65 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 65 L C 2.147 179.019 176.870 0.004 0.000 1.078 65 L CA 2.139 56.981 54.840 0.004 0.000 0.749 65 L CB -0.475 41.587 42.059 0.005 0.000 0.901 65 L HN 0.336 nan 8.230 nan 0.000 0.433 66 T N -5.261 109.296 114.554 0.004 0.000 2.985 66 T HA 0.172 4.521 4.350 -0.002 0.000 0.254 66 T C 0.704 175.406 174.700 0.003 0.000 1.021 66 T CA -0.290 61.812 62.100 0.004 0.000 0.957 66 T CB 0.099 68.970 68.868 0.005 0.000 1.047 66 T HN 0.255 nan 8.240 nan 0.000 0.511 67 R N 0.806 121.308 120.500 0.003 0.000 3.641 67 R HA -0.163 4.176 4.340 -0.002 0.000 0.286 67 R C 1.310 177.611 176.300 0.003 0.000 1.153 67 R CA 0.861 56.963 56.100 0.003 0.000 0.775 67 R CB -2.748 27.553 30.300 0.002 0.000 1.215 67 R HN 1.270 nan 8.270 nan 0.000 0.474 68 G N -0.808 107.994 108.800 0.003 0.000 2.159 68 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.256 68 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.256 68 G C 0.648 175.549 174.900 0.002 0.000 0.977 68 G CA 0.384 45.486 45.100 0.003 0.000 0.652 68 G HN 0.377 nan 8.290 nan 0.000 0.531 69 L N 0.473 121.697 121.223 0.002 0.000 2.607 69 L HA 0.502 4.840 4.340 -0.002 0.000 0.228 69 L C 1.586 178.456 176.870 0.001 0.000 1.123 69 L CA 0.409 55.249 54.840 0.001 0.000 0.890 69 L CB -0.303 41.756 42.059 0.001 0.000 1.103 69 L HN 1.099 nan 8.230 nan 0.000 0.468 70 G N 0.134 108.935 108.800 0.002 0.000 2.756 70 G HA2 -0.097 3.861 3.960 -0.002 0.000 0.678 70 G HA3 -0.097 3.861 3.960 -0.002 0.000 0.678 70 G C 0.197 175.099 174.900 0.004 0.000 1.349 70 G CA -0.328 44.773 45.100 0.002 0.000 0.847 70 G HN 0.143 nan 8.290 nan 0.000 0.548 71 A N -0.231 122.592 122.820 0.005 0.000 2.308 71 A HA 0.641 4.960 4.320 -0.002 0.000 0.217 71 A C 2.324 179.912 177.584 0.006 0.000 1.216 71 A CA 1.563 53.604 52.037 0.006 0.000 0.864 71 A CB -0.577 18.428 19.000 0.008 0.000 0.902 71 A HN 2.962 nan 8.150 nan 0.000 0.499 72 G N -1.051 107.752 108.800 0.005 0.000 2.305 72 G HA2 0.078 4.037 3.960 -0.002 0.000 0.287 72 G HA3 0.078 4.037 3.960 -0.002 0.000 0.287 72 G C 1.017 175.923 174.900 0.009 0.000 1.036 72 G CA 0.907 46.011 45.100 0.006 0.000 0.887 72 G HN 2.098 nan 8.290 nan 0.000 0.505 73 A N -1.722 121.104 122.820 0.010 0.000 2.816 73 A HA -0.271 4.048 4.320 -0.002 0.000 0.270 73 A C 0.718 178.310 177.584 0.013 0.000 1.413 73 A CA 1.670 53.715 52.037 0.013 0.000 0.866 73 A CB -1.613 17.398 19.000 0.017 0.000 1.032 73 A HN 1.895 nan 8.150 nan 0.000 0.642 74 N N -0.674 118.032 118.700 0.010 0.000 2.511 74 N HA 0.485 5.224 4.740 -0.002 0.000 0.249 74 N C -1.699 173.817 175.510 0.009 0.000 0.971 74 N CA -2.108 50.948 53.050 0.010 0.000 0.938 74 N CB 1.342 39.834 38.487 0.008 0.000 1.131 74 N HN 0.036 nan 8.380 nan 0.000 0.505 75 P HA -0.109 nan 4.420 nan 0.000 0.218 75 P C 0.915 178.220 177.300 0.008 0.000 1.148 75 P CA 0.951 64.056 63.100 0.009 0.000 0.822 75 P CB 0.555 32.260 31.700 0.008 0.000 0.784 76 E N -0.329 119.875 120.200 0.007 0.000 2.110 76 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 76 E C 1.782 178.386 176.600 0.007 0.000 0.988 76 E CA 1.069 57.473 56.400 0.007 0.000 0.804 76 E CB -1.065 28.639 29.700 0.006 0.000 0.745 76 E HN -0.058 nan 8.360 nan 0.000 0.458 77 V N 0.051 119.969 119.914 0.007 0.000 2.358 77 V HA -0.152 3.967 4.120 -0.002 0.000 0.246 77 V C 2.294 178.393 176.094 0.008 0.000 1.047 77 V CA 1.803 64.107 62.300 0.007 0.000 1.035 77 V CB -1.080 30.747 31.823 0.007 0.000 0.658 77 V HN 0.488 nan 8.190 nan 0.000 0.452 78 G N -0.256 108.549 108.800 0.009 0.000 2.440 78 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.218 78 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.218 78 G C 1.648 176.554 174.900 0.010 0.000 1.154 78 G CA 1.220 46.326 45.100 0.010 0.000 0.767 78 G HN 0.498 nan 8.290 nan 0.000 0.552 79 K N 0.227 120.632 120.400 0.009 0.000 2.026 79 K HA -0.082 4.236 4.320 -0.002 0.000 0.208 79 K C 2.427 179.031 176.600 0.008 0.000 1.048 79 K CA 1.126 57.418 56.287 0.008 0.000 0.929 79 K CB -0.070 32.434 32.500 0.007 0.000 0.713 79 K HN 0.040 nan 8.250 nan 0.000 0.439 80 K N 0.300 120.705 120.400 0.007 0.000 2.155 80 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 80 K C 2.081 178.685 176.600 0.007 0.000 1.052 80 K CA 1.025 57.316 56.287 0.006 0.000 0.948 80 K CB -0.202 32.301 32.500 0.006 0.000 0.728 80 K HN 0.246 nan 8.250 nan 0.000 0.448 81 A N 1.710 124.534 122.820 0.007 0.000 1.883 81 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 81 A C 2.436 180.025 177.584 0.009 0.000 1.186 81 A CA 2.162 54.204 52.037 0.008 0.000 0.624 81 A CB -0.592 18.413 19.000 0.009 0.000 0.822 81 A HN 0.297 nan 8.150 nan 0.000 0.444 82 A N -0.335 122.490 122.820 0.010 0.000 1.898 82 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 82 A C 1.912 179.501 177.584 0.009 0.000 1.181 82 A CA 1.566 53.609 52.037 0.010 0.000 0.620 82 A CB -0.537 18.470 19.000 0.011 0.000 0.819 82 A HN 0.638 nan 8.150 nan 0.000 0.442 83 E N -0.524 119.680 120.200 0.008 0.000 2.058 83 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 83 E C 2.050 178.654 176.600 0.006 0.000 0.997 83 E CA 1.277 57.681 56.400 0.006 0.000 0.801 83 E CB -0.215 29.488 29.700 0.006 0.000 0.746 83 E HN 0.812 nan 8.360 nan 0.000 0.450 84 E N 0.507 120.711 120.200 0.006 0.000 2.097 84 E HA -0.172 4.177 4.350 -0.002 0.000 0.196 84 E C 1.040 177.644 176.600 0.006 0.000 1.000 84 E CA 1.321 57.724 56.400 0.006 0.000 0.804 84 E CB 0.104 29.807 29.700 0.006 0.000 0.740 84 E HN 0.021 nan 8.360 nan 0.000 0.454 85 S N 0.121 115.825 115.700 0.007 0.000 2.582 85 S HA 0.059 4.528 4.470 -0.002 0.000 0.234 85 S C 1.029 175.634 174.600 0.008 0.000 0.961 85 S CA -0.097 58.108 58.200 0.008 0.000 0.953 85 S CB 0.384 63.590 63.200 0.010 0.000 0.800 85 S HN 0.310 nan 8.310 nan 0.000 0.471 86 K N 2.106 122.510 120.400 0.007 0.000 2.097 86 K HA -0.060 4.258 4.320 -0.002 0.000 0.206 86 K C 1.698 178.302 176.600 0.006 0.000 1.049 86 K CA 1.283 57.574 56.287 0.007 0.000 0.933 86 K CB -0.109 32.394 32.500 0.006 0.000 0.717 86 K HN 0.302 nan 8.250 nan 0.000 0.442 87 E N 0.926 121.130 120.200 0.005 0.000 2.051 87 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 87 E C 2.093 178.696 176.600 0.006 0.000 0.991 87 E CA 1.499 57.902 56.400 0.005 0.000 0.799 87 E CB 0.099 29.801 29.700 0.004 0.000 0.748 87 E HN 0.381 nan 8.360 nan 0.000 0.449 88 Q N 0.284 120.088 119.800 0.007 0.000 2.119 88 Q HA -0.089 4.250 4.340 -0.002 0.000 0.201 88 Q C 2.075 178.081 176.000 0.010 0.000 0.972 88 Q CA 1.127 56.935 55.803 0.008 0.000 0.847 88 Q CB -0.066 28.677 28.738 0.009 0.000 0.903 88 Q HN 0.373 nan 8.270 nan 0.000 0.433 89 I N 0.121 120.697 120.570 0.011 0.000 2.202 89 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 89 I C 2.361 178.484 176.117 0.010 0.000 1.091 89 I CA 1.241 62.549 61.300 0.012 0.000 1.368 89 I CB -0.251 37.757 38.000 0.013 0.000 1.058 89 I HN 0.284 nan 8.210 nan 0.000 0.410 90 E N 0.927 121.131 120.200 0.007 0.000 2.058 90 E HA -0.328 4.020 4.350 -0.002 0.000 0.194 90 E C 2.037 178.639 176.600 0.004 0.000 0.997 90 E CA 1.751 58.154 56.400 0.005 0.000 0.801 90 E CB 0.043 29.745 29.700 0.003 0.000 0.746 90 E HN 0.323 nan 8.360 nan 0.000 0.450 91 E N 0.157 120.360 120.200 0.004 0.000 2.110 91 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 91 E C 1.662 178.265 176.600 0.005 0.000 0.988 91 E CA 1.355 57.758 56.400 0.004 0.000 0.804 91 E CB -0.266 29.436 29.700 0.004 0.000 0.745 91 E HN 0.342 nan 8.360 nan 0.000 0.458 92 A N 0.047 122.872 122.820 0.008 0.000 1.969 92 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 92 A C 2.122 179.711 177.584 0.009 0.000 1.169 92 A CA 1.094 53.137 52.037 0.011 0.000 0.635 92 A CB -0.362 18.648 19.000 0.017 0.000 0.810 92 A HN 0.341 nan 8.150 nan 0.000 0.445 93 L N -1.000 120.227 121.223 0.007 0.000 2.416 93 L HA 0.062 4.400 4.340 -0.002 0.000 0.216 93 L C 0.443 177.311 176.870 -0.004 0.000 1.098 93 L CA -0.015 54.827 54.840 0.004 0.000 0.840 93 L CB -0.222 41.840 42.059 0.005 0.000 0.981 93 L HN 0.199 nan 8.230 nan 0.000 0.462 94 K N 0.839 121.237 120.400 -0.004 0.000 2.530 94 K HA 0.035 4.354 4.320 -0.002 0.000 0.280 94 K C 1.105 177.696 176.600 -0.014 0.000 1.004 94 K CA 0.907 57.189 56.287 -0.008 0.000 1.071 94 K CB 0.158 32.654 32.500 -0.006 0.000 0.876 94 K HN 0.321 nan 8.250 nan 0.000 0.487 95 G N 1.203 109.991 108.800 -0.020 0.000 2.217 95 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.246 95 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.246 95 G C 0.163 175.038 174.900 -0.041 0.000 0.990 95 G CA -0.031 45.052 45.100 -0.029 0.000 0.627 95 G HN 0.860 nan 8.290 nan 0.000 0.522 96 A N 0.533 123.332 122.820 -0.035 0.000 2.409 96 A HA 0.558 4.877 4.320 -0.002 0.000 0.262 96 A C 1.149 178.698 177.584 -0.058 0.000 1.113 96 A CA 0.744 52.755 52.037 -0.044 0.000 0.790 96 A CB 0.332 19.316 19.000 -0.026 0.000 1.046 96 A HN 0.186 nan 8.150 nan 0.000 0.496 97 D N 1.096 121.434 120.400 -0.104 0.000 2.194 97 D HA 0.020 4.659 4.640 -0.002 0.000 0.204 97 D C 0.472 176.761 176.300 -0.018 0.000 0.964 97 D CA 1.406 55.316 54.000 -0.149 0.000 0.846 97 D CB 0.123 40.667 40.800 -0.428 0.000 0.962 97 D HN 0.632 nan 8.370 nan 0.000 0.490 98 M N 0.439 120.026 119.600 -0.021 0.000 2.433 98 M HA 0.336 4.815 4.480 -0.002 0.000 0.290 98 M C -2.182 174.072 176.300 -0.078 0.000 1.173 98 M CA -0.545 54.753 55.300 -0.003 0.000 0.905 98 M CB 2.989 35.636 32.600 0.078 0.000 1.692 98 M HN -0.409 nan 8.290 nan 0.000 0.462 99 V N 4.473 124.292 119.914 -0.159 0.000 2.525 99 V HA 0.495 4.613 4.120 -0.002 0.000 0.299 99 V C -1.205 174.759 176.094 -0.216 0.000 1.034 99 V CA -0.502 61.740 62.300 -0.097 0.000 0.863 99 V CB 1.799 33.599 31.823 -0.038 0.000 0.999 99 V HN 0.710 nan 8.190 nan 0.000 0.423 100 F N 3.697 123.661 119.950 0.024 0.000 2.404 100 F HA 0.572 5.098 4.527 -0.002 0.000 0.345 100 F C 0.274 176.092 175.800 0.032 0.000 1.110 100 F CA -0.568 57.450 58.000 0.029 0.000 1.130 100 F CB 1.632 40.651 39.000 0.032 0.000 1.129 100 F HN 0.164 nan 8.300 nan 0.000 0.500 101 V N 2.507 122.533 119.914 0.186 0.000 2.378 101 V HA 0.445 4.563 4.120 -0.002 0.000 0.288 101 V C -0.245 175.926 176.094 0.128 0.000 1.016 101 V CA -0.728 61.646 62.300 0.124 0.000 0.840 101 V CB 1.557 33.421 31.823 0.068 0.000 0.994 101 V HN 0.844 nan 8.190 nan 0.000 0.431 102 T N 1.979 116.603 114.554 0.117 0.000 2.829 102 T HA 0.935 5.284 4.350 -0.002 0.000 0.280 102 T C -0.440 174.300 174.700 0.067 0.000 0.999 102 T CA -0.378 61.779 62.100 0.095 0.000 0.983 102 T CB 2.082 71.006 68.868 0.093 0.000 0.968 102 T HN 1.246 nan 8.240 nan 0.000 0.446 103 A N 1.633 124.485 122.820 0.053 0.000 2.608 103 A HA 0.869 5.187 4.320 -0.002 0.000 0.292 103 A C -0.173 177.430 177.584 0.033 0.000 1.066 103 A CA -0.673 51.389 52.037 0.041 0.000 0.676 103 A CB 0.978 20.001 19.000 0.037 0.000 1.277 103 A HN 1.383 nan 8.150 nan 0.000 0.413 104 G N 1.042 109.862 108.800 0.033 0.000 2.332 104 G HA2 0.545 4.504 3.960 -0.002 0.000 0.310 104 G HA3 0.545 4.504 3.960 -0.002 0.000 0.310 104 G C -0.117 174.795 174.900 0.020 0.000 1.123 104 G CA -0.473 44.645 45.100 0.029 0.000 0.873 104 G HN 0.501 nan 8.290 nan 0.000 0.460 105 M N 1.337 120.940 119.600 0.005 0.000 2.274 105 M HA 0.492 4.970 4.480 -0.002 0.000 0.344 105 M C 1.208 177.511 176.300 0.005 0.000 1.161 105 M CA 0.377 55.678 55.300 0.002 0.000 1.126 105 M CB 1.094 33.688 32.600 -0.010 0.000 1.522 105 M HN 1.007 nan 8.290 nan 0.000 0.461 106 G N 1.447 110.253 108.800 0.009 0.000 2.545 106 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.195 106 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.195 106 G C 0.339 175.252 174.900 0.021 0.000 1.009 106 G CA -0.189 44.919 45.100 0.013 0.000 0.703 106 G HN 1.007 nan 8.290 nan 0.000 0.479 107 G N -0.388 108.426 108.800 0.023 0.000 2.574 107 G HA2 0.581 4.540 3.960 -0.002 0.000 0.248 107 G HA3 0.581 4.540 3.960 -0.002 0.000 0.248 107 G C 1.193 176.103 174.900 0.016 0.000 1.422 107 G CA 0.548 45.661 45.100 0.021 0.000 1.051 107 G HN 1.122 nan 8.290 nan 0.000 0.560 108 G N -1.618 107.191 108.800 0.014 0.000 2.497 108 G HA2 0.086 4.045 3.960 -0.002 0.000 0.210 108 G HA3 0.086 4.045 3.960 -0.002 0.000 0.210 108 G C 1.640 176.547 174.900 0.012 0.000 1.177 108 G CA 1.503 46.610 45.100 0.012 0.000 0.822 108 G HN 0.536 nan 8.290 nan 0.000 0.550 109 T N 1.090 115.652 114.554 0.012 0.000 2.770 109 T HA 0.043 4.391 4.350 -0.002 0.000 0.263 109 T C 2.472 177.182 174.700 0.017 0.000 1.039 109 T CA 1.339 63.447 62.100 0.014 0.000 1.142 109 T CB -0.549 68.327 68.868 0.013 0.000 0.868 109 T HN 0.300 nan 8.240 nan 0.000 0.435 110 G N 1.618 110.429 108.800 0.018 0.000 2.480 110 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 110 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 110 G C 1.733 176.644 174.900 0.018 0.000 1.200 110 G CA 1.605 46.718 45.100 0.021 0.000 0.782 110 G HN 0.456 nan 8.290 nan 0.000 0.554 111 T N 0.717 115.280 114.554 0.015 0.000 2.684 111 T HA -0.046 4.302 4.350 -0.002 0.000 0.267 111 T C 2.399 177.106 174.700 0.011 0.000 1.036 111 T CA 1.692 63.799 62.100 0.012 0.000 1.148 111 T CB -0.473 68.401 68.868 0.010 0.000 0.863 111 T HN 0.384 nan 8.240 nan 0.000 0.436 112 G N 0.297 109.104 108.800 0.012 0.000 2.441 112 G HA2 0.262 4.221 3.960 -0.002 0.000 0.212 112 G HA3 0.262 4.221 3.960 -0.002 0.000 0.212 112 G C 1.730 176.637 174.900 0.012 0.000 1.164 112 G CA 0.631 45.738 45.100 0.011 0.000 0.811 112 G HN 0.554 nan 8.290 nan 0.000 0.535 113 A N 1.022 123.850 122.820 0.014 0.000 1.975 113 A HA 0.520 4.839 4.320 -0.002 0.000 0.215 113 A C 2.703 180.298 177.584 0.018 0.000 1.170 113 A CA 1.642 53.688 52.037 0.015 0.000 0.656 113 A CB -0.553 18.457 19.000 0.016 0.000 0.821 113 A HN 0.610 nan 8.150 nan 0.000 0.449 114 A N 0.662 123.494 122.820 0.020 0.000 1.908 114 A HA -0.043 4.275 4.320 -0.002 0.000 0.218 114 A C 0.154 177.749 177.584 0.020 0.000 1.181 114 A CA 1.915 53.966 52.037 0.024 0.000 0.627 114 A CB -1.597 17.419 19.000 0.027 0.000 0.818 114 A HN 0.445 nan 8.150 nan 0.000 0.445 115 P HA -0.084 nan 4.420 nan 0.000 0.217 115 P C 1.610 178.916 177.300 0.010 0.000 1.150 115 P CA 1.183 64.290 63.100 0.011 0.000 0.832 115 P CB -0.103 31.602 31.700 0.009 0.000 0.787 116 V N -0.332 119.588 119.914 0.010 0.000 2.295 116 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 116 V C 2.338 178.438 176.094 0.010 0.000 1.049 116 V CA 1.681 63.987 62.300 0.009 0.000 1.024 116 V CB -1.101 30.727 31.823 0.009 0.000 0.648 116 V HN 0.042 nan 8.190 nan 0.000 0.447 117 I N 0.485 121.063 120.570 0.014 0.000 2.179 117 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 117 I C 2.690 178.815 176.117 0.013 0.000 1.088 117 I CA 1.544 62.854 61.300 0.016 0.000 1.357 117 I CB -0.632 37.382 38.000 0.023 0.000 1.051 117 I HN 0.280 nan 8.210 nan 0.000 0.409 118 A N 0.125 122.953 122.820 0.013 0.000 1.908 118 A HA -0.307 4.012 4.320 -0.002 0.000 0.218 118 A C 2.252 179.836 177.584 0.001 0.000 1.181 118 A CA 2.085 54.126 52.037 0.007 0.000 0.627 118 A CB -0.690 18.315 19.000 0.008 0.000 0.818 118 A HN 0.424 nan 8.150 nan 0.000 0.445 119 Q N 0.007 119.809 119.800 0.002 0.000 2.124 119 Q HA -0.081 4.258 4.340 -0.002 0.000 0.202 119 Q C 1.727 177.727 176.000 -0.000 0.000 0.977 119 Q CA 1.752 57.555 55.803 -0.000 0.000 0.850 119 Q CB -0.475 28.264 28.738 0.001 0.000 0.901 119 Q HN 0.712 nan 8.270 nan 0.000 0.429 120 I N -0.089 120.482 120.570 0.002 0.000 2.179 120 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 120 I C 2.204 178.321 176.117 -0.001 0.000 1.088 120 I CA 1.015 62.316 61.300 0.002 0.000 1.357 120 I CB -0.534 37.468 38.000 0.005 0.000 1.051 120 I HN 0.296 nan 8.210 nan 0.000 0.409 121 A N 0.559 123.379 122.820 -0.001 0.000 1.877 121 A HA -0.268 4.051 4.320 -0.002 0.000 0.216 121 A C 2.398 179.976 177.584 -0.009 0.000 1.186 121 A CA 1.922 53.955 52.037 -0.006 0.000 0.620 121 A CB -0.530 18.464 19.000 -0.009 0.000 0.822 121 A HN 0.325 nan 8.150 nan 0.000 0.443 122 K N -0.692 119.702 120.400 -0.010 0.000 2.057 122 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 122 K C 1.291 177.886 176.600 -0.007 0.000 1.050 122 K CA 1.534 57.814 56.287 -0.012 0.000 0.935 122 K CB -0.187 32.305 32.500 -0.013 0.000 0.715 122 K HN 0.363 nan 8.250 nan 0.000 0.439 123 D N 0.933 121.330 120.400 -0.005 0.000 2.178 123 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 123 D C 1.731 178.029 176.300 -0.003 0.000 0.980 123 D CA 0.855 54.852 54.000 -0.004 0.000 0.842 123 D CB -0.043 40.755 40.800 -0.002 0.000 0.948 123 D HN 0.246 nan 8.370 nan 0.000 0.472 124 L N -0.655 120.566 121.223 -0.004 0.000 2.465 124 L HA 0.049 4.388 4.340 -0.002 0.000 0.224 124 L C 1.665 178.533 176.870 -0.003 0.000 1.145 124 L CA 0.790 55.627 54.840 -0.004 0.000 0.834 124 L CB -0.199 41.857 42.059 -0.005 0.000 0.944 124 L HN 0.200 nan 8.230 nan 0.000 0.451 125 G N -0.630 108.169 108.800 -0.001 0.000 2.176 125 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.232 125 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.232 125 G C 0.370 175.277 174.900 0.013 0.000 0.986 125 G CA -0.111 44.992 45.100 0.005 0.000 0.643 125 G HN 0.480 nan 8.290 nan 0.000 0.522 126 A N 0.162 122.984 122.820 0.005 0.000 2.425 126 A HA 0.660 4.979 4.320 -0.002 0.000 0.249 126 A C 0.561 178.152 177.584 0.012 0.000 1.084 126 A CA 0.138 52.181 52.037 0.011 0.000 0.781 126 A CB 0.608 19.601 19.000 -0.011 0.000 1.019 126 A HN 1.563 nan 8.150 nan 0.000 0.490 127 L N 2.579 123.834 121.223 0.053 0.000 2.477 127 L HA 0.335 4.674 4.340 -0.002 0.000 0.272 127 L C 0.100 176.911 176.870 -0.098 0.000 1.157 127 L CA 1.179 56.012 54.840 -0.010 0.000 0.889 127 L CB 0.218 42.284 42.059 0.012 0.000 1.158 127 L HN 0.606 nan 8.230 nan 0.000 0.473 128 T N 5.126 119.616 114.554 -0.107 0.000 2.786 128 T HA 0.566 4.914 4.350 -0.002 0.000 0.283 128 T C -0.659 173.957 174.700 -0.140 0.000 0.992 128 T CA -0.398 61.629 62.100 -0.121 0.000 0.954 128 T CB 1.199 70.030 68.868 -0.061 0.000 0.934 128 T HN 0.339 nan 8.240 nan 0.000 0.440 129 V N 2.993 122.782 119.914 -0.208 0.000 2.444 129 V HA 0.683 4.802 4.120 -0.002 0.000 0.294 129 V C 0.679 176.775 176.094 0.004 0.000 1.022 129 V CA -0.846 61.377 62.300 -0.129 0.000 0.850 129 V CB 1.819 33.502 31.823 -0.234 0.000 0.992 129 V HN 1.005 nan 8.190 nan 0.000 0.426 130 G N 3.359 112.183 108.800 0.039 0.000 2.395 130 G HA2 0.567 4.526 3.960 -0.002 0.000 0.283 130 G HA3 0.567 4.526 3.960 -0.002 0.000 0.283 130 G C -0.898 174.065 174.900 0.106 0.000 1.178 130 G CA -0.326 44.819 45.100 0.074 0.000 0.837 130 G HN 0.587 nan 8.290 nan 0.000 0.518 131 V N 2.774 122.760 119.914 0.120 0.000 2.419 131 V HA 0.534 4.653 4.120 -0.002 0.000 0.287 131 V C -0.032 176.100 176.094 0.063 0.000 1.017 131 V CA -0.655 61.705 62.300 0.100 0.000 0.844 131 V CB 1.069 32.966 31.823 0.123 0.000 1.011 131 V HN 0.918 nan 8.190 nan 0.000 0.429 132 V N 1.712 121.648 119.914 0.037 0.000 2.962 132 V HA 0.918 5.037 4.120 -0.002 0.000 0.313 132 V C -0.023 176.064 176.094 -0.011 0.000 1.099 132 V CA -0.546 61.764 62.300 0.018 0.000 0.971 132 V CB 2.238 34.071 31.823 0.016 0.000 1.028 132 V HN 0.822 nan 8.190 nan 0.000 0.430 133 T N 0.773 115.312 114.554 -0.025 0.000 2.875 133 T HA 0.631 4.980 4.350 -0.002 0.000 0.284 133 T C -0.180 174.468 174.700 -0.087 0.000 0.995 133 T CA -0.625 61.430 62.100 -0.075 0.000 1.060 133 T CB 1.468 70.281 68.868 -0.092 0.000 0.967 133 T HN 1.113 nan 8.240 nan 0.000 0.476 134 R N 3.130 123.552 120.500 -0.131 0.000 2.297 134 R HA 0.424 4.763 4.340 -0.002 0.000 0.308 134 R C -2.467 173.702 176.300 -0.218 0.000 1.029 134 R CA -2.123 53.897 56.100 -0.134 0.000 0.929 134 R CB 0.686 30.914 30.300 -0.120 0.000 1.046 134 R HN 0.443 nan 8.270 nan 0.000 0.461 135 P HA -0.032 nan 4.420 nan 0.000 0.270 135 P C -0.720 176.386 177.300 -0.324 0.000 1.223 135 P CA 0.075 63.050 63.100 -0.209 0.000 0.785 135 P CB 0.381 32.036 31.700 -0.074 0.000 0.923 136 F N 0.011 119.706 119.950 -0.425 0.000 2.563 136 F HA 0.003 4.529 4.527 -0.003 0.000 0.363 136 F C 2.329 177.828 175.800 -0.502 0.000 1.123 136 F CA 0.721 58.346 58.000 -0.625 0.000 1.307 136 F CB -0.542 37.580 39.000 -1.463 0.000 1.115 136 F HN 0.272 nan 8.300 nan 0.000 0.592 137 T N 3.013 117.505 114.554 -0.103 0.000 2.759 137 T HA -0.261 4.088 4.350 -0.002 0.000 0.269 137 T C 1.779 176.485 174.700 0.009 0.000 1.042 137 T CA 1.869 63.950 62.100 -0.032 0.000 1.140 137 T CB -0.531 68.353 68.868 0.026 0.000 0.864 137 T HN 0.598 nan 8.240 nan 0.000 0.455 138 F N 2.048 122.051 119.950 0.089 0.000 2.373 138 F HA 0.067 4.593 4.527 -0.003 0.000 0.300 138 F C 1.687 177.533 175.800 0.078 0.000 1.080 138 F CA 0.411 58.438 58.000 0.046 0.000 1.417 138 F CB -1.030 37.956 39.000 -0.024 0.000 1.070 138 F HN 0.202 nan 8.300 nan 0.000 0.546 139 E N 0.960 121.150 120.200 -0.017 0.000 2.418 139 E HA 0.246 4.594 4.350 -0.002 0.000 0.197 139 E C 1.393 178.059 176.600 0.110 0.000 1.026 139 E CA 0.441 56.912 56.400 0.118 0.000 0.862 139 E CB -0.412 29.316 29.700 0.046 0.000 0.799 139 E HN 0.617 nan 8.360 nan 0.000 0.518 140 G N 1.038 109.886 108.800 0.080 0.000 2.710 140 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.668 140 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.668 140 G C 0.115 175.038 174.900 0.038 0.000 1.320 140 G CA -0.065 45.074 45.100 0.066 0.000 0.860 140 G HN 0.199 nan 8.290 nan 0.000 0.538 141 R N 0.451 120.972 120.500 0.034 0.000 2.075 141 R HA -0.012 4.327 4.340 -0.002 0.000 0.232 141 R C 2.564 178.876 176.300 0.019 0.000 1.126 141 R CA 1.907 58.020 56.100 0.022 0.000 0.963 141 R CB -0.355 29.958 30.300 0.021 0.000 0.858 141 R HN 0.595 nan 8.270 nan 0.000 0.435 142 K N -0.007 120.408 120.400 0.024 0.000 2.032 142 K HA -0.169 4.150 4.320 -0.002 0.000 0.209 142 K C 2.134 178.745 176.600 0.019 0.000 1.048 142 K CA 1.378 57.678 56.287 0.021 0.000 0.927 142 K CB 0.021 32.536 32.500 0.025 0.000 0.712 142 K HN 0.063 nan 8.250 nan 0.000 0.441 143 R N 0.613 121.128 120.500 0.025 0.000 2.081 143 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 143 R C 2.349 178.652 176.300 0.005 0.000 1.131 143 R CA 1.153 57.266 56.100 0.022 0.000 0.960 143 R CB -0.681 29.641 30.300 0.036 0.000 0.856 143 R HN 0.400 nan 8.270 nan 0.000 0.436 144 Q N 0.599 120.399 119.800 -0.000 0.000 2.050 144 Q HA -0.049 4.290 4.340 -0.002 0.000 0.202 144 Q C 2.375 178.370 176.000 -0.009 0.000 0.980 144 Q CA 1.216 57.012 55.803 -0.013 0.000 0.840 144 Q CB -0.272 28.459 28.738 -0.012 0.000 0.898 144 Q HN 0.349 nan 8.270 nan 0.000 0.424 145 L N 0.395 121.617 121.223 -0.001 0.000 2.056 145 L HA -0.207 4.132 4.340 -0.002 0.000 0.207 145 L C 2.538 179.408 176.870 -0.000 0.000 1.078 145 L CA 1.180 56.019 54.840 -0.001 0.000 0.749 145 L CB -0.453 41.608 42.059 0.003 0.000 0.901 145 L HN 0.253 nan 8.230 nan 0.000 0.433 146 Q N -0.186 119.616 119.800 0.003 0.000 2.119 146 Q HA -0.145 4.193 4.340 -0.002 0.000 0.201 146 Q C 2.458 178.458 176.000 0.000 0.000 0.972 146 Q CA 1.395 57.200 55.803 0.004 0.000 0.847 146 Q CB -0.203 28.541 28.738 0.009 0.000 0.903 146 Q HN 0.553 nan 8.270 nan 0.000 0.433 147 A N 1.275 124.093 122.820 -0.004 0.000 1.933 147 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 147 A C 2.322 179.898 177.584 -0.012 0.000 1.175 147 A CA 1.526 53.557 52.037 -0.011 0.000 0.628 147 A CB -0.702 18.285 19.000 -0.022 0.000 0.814 147 A HN 0.388 nan 8.150 nan 0.000 0.444 148 A N -0.365 122.447 122.820 -0.013 0.000 1.908 148 A HA 0.081 4.400 4.320 -0.002 0.000 0.218 148 A C 2.427 180.007 177.584 -0.007 0.000 1.181 148 A CA 2.013 54.043 52.037 -0.012 0.000 0.627 148 A CB -1.439 17.554 19.000 -0.012 0.000 0.818 148 A HN 0.746 nan 8.150 nan 0.000 0.445 149 G N -0.669 108.129 108.800 -0.003 0.000 2.440 149 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.218 149 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.218 149 G C 1.526 176.426 174.900 0.000 0.000 1.154 149 G CA 1.303 46.403 45.100 -0.001 0.000 0.767 149 G HN 0.727 nan 8.290 nan 0.000 0.552 150 G N 0.862 109.662 108.800 0.000 0.000 2.402 150 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.216 150 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.216 150 G C 1.780 176.681 174.900 0.002 0.000 1.162 150 G CA 0.732 45.834 45.100 0.003 0.000 0.777 150 G HN 0.439 nan 8.290 nan 0.000 0.539 151 I N 0.825 121.394 120.570 -0.002 0.000 2.179 151 I HA -0.192 3.976 4.170 -0.002 0.000 0.242 151 I C 3.044 179.161 176.117 0.001 0.000 1.088 151 I CA 1.368 62.667 61.300 -0.002 0.000 1.357 151 I CB -0.213 37.782 38.000 -0.010 0.000 1.051 151 I HN 0.292 nan 8.210 nan 0.000 0.409 152 S N 0.655 116.355 115.700 -0.000 0.000 2.370 152 S HA -0.215 4.254 4.470 -0.002 0.000 0.226 152 S C 2.210 176.812 174.600 0.002 0.000 1.033 152 S CA 1.542 59.742 58.200 0.001 0.000 1.011 152 S CB -0.240 62.960 63.200 0.000 0.000 0.852 152 S HN 0.464 nan 8.310 nan 0.000 0.457 153 A N 1.640 124.461 122.820 0.003 0.000 1.930 153 A HA 0.024 4.343 4.320 -0.002 0.000 0.217 153 A C 2.304 179.891 177.584 0.005 0.000 1.175 153 A CA 1.599 53.638 52.037 0.004 0.000 0.627 153 A CB -0.585 18.418 19.000 0.005 0.000 0.815 153 A HN 0.551 nan 8.150 nan 0.000 0.443 154 M N -0.270 119.334 119.600 0.006 0.000 2.117 154 M HA -0.104 4.375 4.480 -0.002 0.000 0.262 154 M C 1.951 178.255 176.300 0.007 0.000 1.065 154 M CA 1.575 56.880 55.300 0.008 0.000 1.114 154 M CB -1.065 31.541 32.600 0.011 0.000 1.361 154 M HN 0.409 nan 8.290 nan 0.000 0.408 155 K N -0.189 120.215 120.400 0.006 0.000 2.097 155 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 155 K C 1.819 178.421 176.600 0.003 0.000 1.049 155 K CA 0.970 57.261 56.287 0.006 0.000 0.933 155 K CB -0.032 32.472 32.500 0.007 0.000 0.717 155 K HN 0.245 nan 8.250 nan 0.000 0.442 156 E N 0.043 120.244 120.200 0.002 0.000 2.204 156 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 156 E C 1.596 178.195 176.600 -0.002 0.000 0.989 156 E CA 0.997 57.397 56.400 0.000 0.000 0.824 156 E CB 0.041 29.742 29.700 0.001 0.000 0.756 156 E HN 0.315 nan 8.360 nan 0.000 0.477 157 A N 0.644 123.463 122.820 -0.001 0.000 2.267 157 A HA 0.169 4.488 4.320 -0.002 0.000 0.213 157 A C 1.109 178.689 177.584 -0.006 0.000 1.192 157 A CA 0.192 52.228 52.037 -0.002 0.000 0.851 157 A CB 0.209 19.210 19.000 0.002 0.000 0.881 157 A HN 0.077 nan 8.150 nan 0.000 0.494 158 V N -4.330 115.580 119.914 -0.007 0.000 3.113 158 V HA 0.497 4.615 4.120 -0.002 0.000 0.316 158 V C 0.225 176.306 176.094 -0.022 0.000 1.125 158 V CA -0.587 61.704 62.300 -0.016 0.000 1.026 158 V CB 1.343 33.160 31.823 -0.010 0.000 1.080 158 V HN 0.130 nan 8.190 nan 0.000 0.444 159 D N 0.497 120.875 120.400 -0.036 0.000 2.120 159 D HA 0.093 4.732 4.640 -0.002 0.000 0.202 159 D C 0.499 176.779 176.300 -0.034 0.000 0.972 159 D CA 1.630 55.605 54.000 -0.041 0.000 0.837 159 D CB 0.335 41.097 40.800 -0.063 0.000 0.989 159 D HN 0.719 nan 8.370 nan 0.000 0.469 160 T N 0.661 115.196 114.554 -0.032 0.000 2.921 160 T HA 0.432 4.781 4.350 -0.002 0.000 0.297 160 T C -1.034 173.672 174.700 0.009 0.000 1.013 160 T CA -0.581 61.513 62.100 -0.010 0.000 0.990 160 T CB 2.391 71.251 68.868 -0.013 0.000 1.023 160 T HN -0.150 nan 8.240 nan 0.000 0.447 161 L N 4.566 125.804 121.223 0.025 0.000 2.298 161 L HA 0.649 4.987 4.340 -0.002 0.000 0.284 161 L C -1.079 175.821 176.870 0.049 0.000 1.013 161 L CA -0.504 54.357 54.840 0.035 0.000 0.824 161 L CB 0.564 42.639 42.059 0.026 0.000 1.221 161 L HN 0.637 nan 8.230 nan 0.000 0.418 162 I N 5.909 126.515 120.570 0.060 0.000 2.315 162 I HA 0.335 4.504 4.170 -0.002 0.000 0.291 162 I C -0.572 175.569 176.117 0.039 0.000 1.006 162 I CA -0.639 60.699 61.300 0.063 0.000 1.265 162 I CB 1.420 39.468 38.000 0.080 0.000 1.387 162 I HN 0.266 nan 8.210 nan 0.000 0.475 163 V N 7.927 127.853 119.914 0.021 0.000 2.398 163 V HA 0.399 4.518 4.120 -0.002 0.000 0.286 163 V C 0.079 176.154 176.094 -0.031 0.000 1.026 163 V CA -0.507 61.787 62.300 -0.010 0.000 0.868 163 V CB 1.780 33.590 31.823 -0.023 0.000 0.982 163 V HN 0.477 nan 8.190 nan 0.000 0.443 164 I N 7.807 128.349 120.570 -0.048 0.000 2.307 164 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 164 I C -2.153 173.890 176.117 -0.124 0.000 1.021 164 I CA -1.842 59.415 61.300 -0.072 0.000 1.224 164 I CB 2.108 40.070 38.000 -0.064 0.000 1.376 164 I HN 0.444 nan 8.210 nan 0.000 0.470 165 P HA 0.167 nan 4.420 nan 0.000 0.277 165 P C -0.213 176.938 177.300 -0.249 0.000 1.354 165 P CA -0.070 62.929 63.100 -0.168 0.000 0.891 165 P CB 0.486 32.110 31.700 -0.125 0.000 1.058 166 N N 2.322 120.769 118.700 -0.421 0.000 2.205 166 N HA -0.173 4.566 4.740 -0.002 0.000 0.186 166 N C 0.946 176.109 175.510 -0.577 0.000 1.015 166 N CA 0.819 53.398 53.050 -0.784 0.000 0.862 166 N CB -0.065 37.446 38.487 -1.627 0.000 0.986 166 N HN 0.406 nan 8.380 nan 0.000 0.429 167 D N 0.677 120.893 120.400 -0.307 0.000 2.182 167 D HA -0.119 4.519 4.640 -0.002 0.000 0.201 167 D C 1.822 178.132 176.300 0.016 0.000 0.986 167 D CA 0.804 54.792 54.000 -0.019 0.000 0.847 167 D CB 0.002 40.789 40.800 -0.021 0.000 0.942 167 D HN 0.193 nan 8.370 nan 0.000 0.467 168 R N 0.300 120.770 120.500 -0.050 0.000 2.189 168 R HA 0.028 4.367 4.340 -0.002 0.000 0.223 168 R C 2.402 178.709 176.300 0.011 0.000 1.092 168 R CA 0.114 56.202 56.100 -0.021 0.000 0.989 168 R CB -0.550 29.722 30.300 -0.047 0.000 0.876 168 R HN 0.368 nan 8.270 nan 0.000 0.457 169 I N 0.984 121.566 120.570 0.020 0.000 2.361 169 I HA -0.268 3.901 4.170 -0.002 0.000 0.251 169 I C 2.077 178.265 176.117 0.117 0.000 1.133 169 I CA 1.174 62.519 61.300 0.075 0.000 1.413 169 I CB -0.332 37.737 38.000 0.116 0.000 1.073 169 I HN 0.059 nan 8.210 nan 0.000 0.424 170 L N 0.272 121.593 121.223 0.163 0.000 2.201 170 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 170 L C 2.255 179.165 176.870 0.066 0.000 1.105 170 L CA 1.218 56.133 54.840 0.125 0.000 0.775 170 L CB -0.608 41.543 42.059 0.154 0.000 0.913 170 L HN 0.296 nan 8.230 nan 0.000 0.440 171 E N 0.180 120.411 120.200 0.052 0.000 2.274 171 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 171 E C 2.144 178.759 176.600 0.025 0.000 0.996 171 E CA 0.833 57.251 56.400 0.029 0.000 0.840 171 E CB 0.144 29.855 29.700 0.018 0.000 0.772 171 E HN 0.549 nan 8.360 nan 0.000 0.491 172 I N 0.737 121.326 120.570 0.031 0.000 2.556 172 I HA -0.065 4.104 4.170 -0.002 0.000 0.251 172 I C 1.184 177.317 176.117 0.026 0.000 1.105 172 I CA -0.012 61.303 61.300 0.025 0.000 1.436 172 I CB 0.229 38.245 38.000 0.026 0.000 1.139 172 I HN -0.065 nan 8.210 nan 0.000 0.438 173 V N -0.450 119.484 119.914 0.034 0.000 3.185 173 V HA 0.108 4.227 4.120 -0.002 0.000 0.305 173 V C -0.057 176.047 176.094 0.017 0.000 1.090 173 V CA -0.959 61.357 62.300 0.028 0.000 1.107 173 V CB 0.050 31.893 31.823 0.034 0.000 1.061 173 V HN 0.083 nan 8.190 nan 0.000 0.480 174 D N 2.029 122.436 120.400 0.010 0.000 2.478 174 D HA 0.010 4.648 4.640 -0.002 0.000 0.234 174 D C 1.280 177.579 176.300 -0.002 0.000 1.154 174 D CA 0.633 54.636 54.000 0.004 0.000 0.874 174 D CB 0.797 41.598 40.800 0.001 0.000 1.198 174 D HN 0.878 nan 8.370 nan 0.000 0.455 175 K N 1.004 121.402 120.400 -0.004 0.000 2.211 175 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 175 K C 0.459 177.048 176.600 -0.020 0.000 1.047 175 K CA 1.126 57.408 56.287 -0.008 0.000 0.935 175 K CB 0.067 32.563 32.500 -0.007 0.000 0.728 175 K HN 0.146 nan 8.250 nan 0.000 0.452 176 N N 1.176 119.863 118.700 -0.022 0.000 2.321 176 N HA 0.047 4.786 4.740 -0.002 0.000 0.242 176 N C -0.834 174.654 175.510 -0.037 0.000 1.141 176 N CA 0.038 53.069 53.050 -0.032 0.000 0.864 176 N CB 1.000 39.471 38.487 -0.026 0.000 1.100 176 N HN 0.116 nan 8.380 nan 0.000 0.510 177 T N 3.069 117.602 114.554 -0.036 0.000 2.853 177 T HA 0.147 4.496 4.350 -0.002 0.000 0.298 177 T C -2.085 172.575 174.700 -0.067 0.000 0.978 177 T CA -0.550 61.528 62.100 -0.037 0.000 1.152 177 T CB 0.697 69.550 68.868 -0.024 0.000 0.914 177 T HN 0.091 nan 8.240 nan 0.000 0.539 178 P HA 0.106 nan 4.420 nan 0.000 0.269 178 P C 1.188 178.424 177.300 -0.107 0.000 1.215 178 P CA -0.378 62.674 63.100 -0.079 0.000 0.780 178 P CB 0.464 32.138 31.700 -0.043 0.000 0.898 179 M N 1.964 121.462 119.600 -0.171 0.000 2.108 179 M HA -0.216 4.263 4.480 -0.002 0.000 0.257 179 M C 1.611 177.932 176.300 0.036 0.000 1.071 179 M CA 1.952 57.117 55.300 -0.226 0.000 1.093 179 M CB -0.528 31.890 32.600 -0.303 0.000 1.345 179 M HN 0.271 nan 8.290 nan 0.000 0.403 180 L N 0.748 122.026 121.223 0.092 0.000 2.042 180 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 180 L C 1.895 178.866 176.870 0.167 0.000 1.076 180 L CA 2.055 56.999 54.840 0.174 0.000 0.749 180 L CB -0.579 41.526 42.059 0.077 0.000 0.893 180 L HN 0.368 nan 8.230 nan 0.000 0.432 181 E N -1.033 119.214 120.200 0.079 0.000 2.208 181 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 181 E C 2.175 178.823 176.600 0.081 0.000 0.988 181 E CA 0.772 57.214 56.400 0.070 0.000 0.828 181 E CB -0.204 29.515 29.700 0.031 0.000 0.763 181 E HN 0.640 nan 8.360 nan 0.000 0.478 182 A N 0.727 123.561 122.820 0.022 0.000 1.898 182 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 182 A C 1.800 179.482 177.584 0.164 0.000 1.181 182 A CA 1.036 53.076 52.037 0.006 0.000 0.620 182 A CB -0.663 18.162 19.000 -0.291 0.000 0.819 182 A HN 0.164 nan 8.150 nan 0.000 0.442 183 F N -0.249 119.809 119.950 0.180 0.000 2.126 183 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 183 F C 2.475 178.379 175.800 0.175 0.000 1.096 183 F CA 1.750 59.910 58.000 0.267 0.000 1.255 183 F CB -0.367 38.743 39.000 0.185 0.000 0.997 183 F HN 0.143 nan 8.300 nan 0.000 0.479 184 R N 0.087 120.766 120.500 0.299 0.000 2.096 184 R HA -0.209 4.130 4.340 -0.002 0.000 0.235 184 R C 2.170 178.556 176.300 0.144 0.000 1.127 184 R CA 1.642 57.849 56.100 0.178 0.000 0.968 184 R CB -0.239 30.133 30.300 0.120 0.000 0.861 184 R HN 0.134 nan 8.270 nan 0.000 0.440 185 E N 0.274 120.562 120.200 0.147 0.000 2.106 185 E HA -0.083 4.265 4.350 -0.002 0.000 0.192 185 E C 1.606 178.271 176.600 0.109 0.000 0.984 185 E CA 1.421 57.889 56.400 0.112 0.000 0.806 185 E CB -0.141 29.621 29.700 0.104 0.000 0.750 185 E HN 0.383 nan 8.360 nan 0.000 0.458 186 A N 1.030 123.943 122.820 0.154 0.000 1.908 186 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 186 A C 1.860 179.493 177.584 0.081 0.000 1.181 186 A CA 1.991 54.084 52.037 0.092 0.000 0.627 186 A CB -0.780 18.284 19.000 0.106 0.000 0.818 186 A HN 0.279 nan 8.150 nan 0.000 0.445 187 D N -0.345 120.123 120.400 0.113 0.000 2.123 187 D HA -0.174 4.464 4.640 -0.002 0.000 0.196 187 D C 1.793 178.123 176.300 0.050 0.000 0.992 187 D CA 1.663 55.710 54.000 0.079 0.000 0.833 187 D CB -0.530 40.319 40.800 0.082 0.000 0.954 187 D HN 0.539 nan 8.370 nan 0.000 0.455 188 N N 0.291 119.022 118.700 0.051 0.000 2.120 188 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 188 N C 1.717 177.242 175.510 0.025 0.000 1.024 188 N CA 0.757 53.828 53.050 0.034 0.000 0.852 188 N CB -0.076 38.433 38.487 0.037 0.000 1.003 188 N HN -0.051 nan 8.380 nan 0.000 0.424 189 V N 0.787 120.717 119.914 0.026 0.000 2.343 189 V HA -0.178 3.941 4.120 -0.002 0.000 0.247 189 V C 2.389 178.489 176.094 0.009 0.000 1.051 189 V CA 1.286 63.594 62.300 0.013 0.000 1.036 189 V CB -0.621 31.205 31.823 0.004 0.000 0.654 189 V HN 0.363 nan 8.190 nan 0.000 0.451 190 L N 0.030 121.261 121.223 0.013 0.000 2.042 190 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 190 L C 2.869 179.739 176.870 0.001 0.000 1.076 190 L CA 1.869 56.717 54.840 0.013 0.000 0.749 190 L CB -0.437 41.636 42.059 0.023 0.000 0.893 190 L HN 0.275 nan 8.230 nan 0.000 0.432 191 R N -0.121 120.380 120.500 0.002 0.000 2.081 191 R HA -0.221 4.118 4.340 -0.002 0.000 0.235 191 R C 2.045 178.331 176.300 -0.022 0.000 1.131 191 R CA 1.998 58.093 56.100 -0.009 0.000 0.960 191 R CB -0.373 29.927 30.300 0.000 0.000 0.856 191 R HN 0.535 nan 8.270 nan 0.000 0.436 192 Q N -0.804 118.991 119.800 -0.009 0.000 2.119 192 Q HA -0.060 4.278 4.340 -0.002 0.000 0.201 192 Q C 2.069 178.060 176.000 -0.015 0.000 0.972 192 Q CA 1.380 57.179 55.803 -0.007 0.000 0.847 192 Q CB -0.197 28.544 28.738 0.005 0.000 0.903 192 Q HN 0.563 nan 8.270 nan 0.000 0.433 193 G N 0.139 108.933 108.800 -0.011 0.000 2.433 193 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 193 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 193 G C 1.480 176.354 174.900 -0.045 0.000 1.186 193 G CA 0.940 46.040 45.100 0.000 0.000 0.779 193 G HN 0.208 nan 8.290 nan 0.000 0.543 194 V N 0.546 120.381 119.914 -0.133 0.000 2.270 194 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 194 V C 2.749 178.618 176.094 -0.375 0.000 1.043 194 V CA 2.260 64.312 62.300 -0.414 0.000 1.014 194 V CB -0.614 30.929 31.823 -0.467 0.000 0.645 194 V HN 0.488 nan 8.190 nan 0.000 0.447 195 Q N 0.217 119.902 119.800 -0.191 0.000 2.124 195 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 195 Q C 2.243 178.207 176.000 -0.061 0.000 0.977 195 Q CA 1.796 57.531 55.803 -0.113 0.000 0.850 195 Q CB -0.490 28.219 28.738 -0.047 0.000 0.901 195 Q HN 0.661 nan 8.270 nan 0.000 0.429 196 G N 0.975 109.754 108.800 -0.036 0.000 2.469 196 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.219 196 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.219 196 G C 1.315 176.235 174.900 0.033 0.000 1.150 196 G CA 1.192 46.297 45.100 0.009 0.000 0.763 196 G HN 0.389 nan 8.290 nan 0.000 0.561 197 I N 1.033 121.626 120.570 0.038 0.000 2.385 197 I HA -0.072 4.096 4.170 -0.002 0.000 0.244 197 I C 3.135 179.329 176.117 0.129 0.000 1.089 197 I CA 1.201 62.577 61.300 0.127 0.000 1.410 197 I CB -0.248 37.923 38.000 0.286 0.000 1.117 197 I HN 0.296 nan 8.210 nan 0.000 0.429 198 S N 0.244 115.967 115.700 0.037 0.000 2.399 198 S HA -0.213 4.255 4.470 -0.002 0.000 0.231 198 S C 1.617 176.246 174.600 0.048 0.000 1.022 198 S CA 1.470 59.707 58.200 0.061 0.000 0.983 198 S CB -0.519 62.609 63.200 -0.119 0.000 0.803 198 S HN 0.317 nan 8.310 nan 0.000 0.480 199 D N 1.386 121.797 120.400 0.019 0.000 2.263 199 D HA 0.077 4.715 4.640 -0.002 0.000 0.208 199 D C 1.515 177.839 176.300 0.040 0.000 0.971 199 D CA 0.657 54.672 54.000 0.024 0.000 0.867 199 D CB -0.227 40.584 40.800 0.018 0.000 0.929 199 D HN 0.442 nan 8.370 nan 0.000 0.492 200 L N -0.064 121.192 121.223 0.055 0.000 2.567 200 L HA 0.173 4.512 4.340 -0.002 0.000 0.225 200 L C 1.654 178.563 176.870 0.065 0.000 1.119 200 L CA 0.265 55.137 54.840 0.053 0.000 0.871 200 L CB 0.160 42.251 42.059 0.053 0.000 1.036 200 L HN 0.090 nan 8.230 nan 0.000 0.459 201 I N -6.022 114.601 120.570 0.089 0.000 4.730 201 I HA 0.343 4.512 4.170 -0.002 0.000 0.332 201 I C 1.886 178.052 176.117 0.083 0.000 1.299 201 I CA 0.263 61.630 61.300 0.112 0.000 1.294 201 I CB 0.124 38.244 38.000 0.199 0.000 1.317 201 I HN -0.128 nan 8.210 nan 0.000 0.457 202 A N 1.510 124.370 122.820 0.067 0.000 2.147 202 A HA 0.350 4.669 4.320 -0.002 0.000 0.211 202 A C 1.176 178.769 177.584 0.015 0.000 1.160 202 A CA 1.252 53.311 52.037 0.037 0.000 0.781 202 A CB -0.425 18.593 19.000 0.030 0.000 0.842 202 A HN 0.546 nan 8.150 nan 0.000 0.475 203 T N -3.319 111.247 114.554 0.019 0.000 2.896 203 T HA 0.615 4.963 4.350 -0.002 0.000 0.297 203 T C -3.414 171.294 174.700 0.014 0.000 1.108 203 T CA -2.179 59.929 62.100 0.012 0.000 1.004 203 T CB 1.714 70.590 68.868 0.013 0.000 1.159 203 T HN -0.123 nan 8.240 nan 0.000 0.499 204 P HA 0.526 nan 4.420 nan 0.000 0.269 204 P C 0.031 177.339 177.300 0.012 0.000 1.215 204 P CA 0.277 63.382 63.100 0.009 0.000 0.780 204 P CB 0.435 32.138 31.700 0.006 0.000 0.898 205 G N 0.274 109.080 108.800 0.011 0.000 2.601 205 G HA2 0.286 4.245 3.960 -0.002 0.000 0.291 205 G HA3 0.286 4.245 3.960 -0.002 0.000 0.291 205 G C -0.298 174.607 174.900 0.008 0.000 1.456 205 G CA -0.575 44.533 45.100 0.012 0.000 0.804 205 G HN 0.485 nan 8.290 nan 0.000 0.499 206 L N 0.258 121.488 121.223 0.011 0.000 2.027 206 L HA 0.358 4.696 4.340 -0.002 0.000 0.206 206 L C 1.307 178.175 176.870 -0.003 0.000 1.074 206 L CA 1.672 56.516 54.840 0.007 0.000 0.745 206 L CB -0.263 41.806 42.059 0.016 0.000 0.898 206 L HN 0.480 nan 8.230 nan 0.000 0.433 207 I N 0.422 120.991 120.570 -0.002 0.000 2.692 207 I HA 0.190 4.358 4.170 -0.002 0.000 0.285 207 I C -0.210 175.887 176.117 -0.034 0.000 1.191 207 I CA -0.504 60.777 61.300 -0.032 0.000 1.128 207 I CB -0.185 37.799 38.000 -0.028 0.000 1.585 207 I HN 0.121 nan 8.210 nan 0.000 0.558 208 N N 2.979 121.662 118.700 -0.027 0.000 2.347 208 N HA 0.483 5.222 4.740 -0.002 0.000 0.253 208 N C -0.401 175.084 175.510 -0.040 0.000 1.274 208 N CA -0.034 53.007 53.050 -0.015 0.000 0.941 208 N CB 0.787 39.276 38.487 0.003 0.000 1.200 208 N HN 0.302 nan 8.380 nan 0.000 0.514 209 L N 0.177 121.391 121.223 -0.014 0.000 2.344 209 L HA 0.283 4.622 4.340 -0.002 0.000 0.272 209 L C 0.023 176.898 176.870 0.009 0.000 1.035 209 L CA -0.937 53.888 54.840 -0.026 0.000 0.807 209 L CB 1.228 43.280 42.059 -0.012 0.000 1.237 209 L HN 0.436 nan 8.230 nan 0.000 0.442 210 D N 0.872 121.268 120.400 -0.007 0.000 2.371 210 D HA -0.043 4.595 4.640 -0.002 0.000 0.256 210 D C 0.689 177.024 176.300 0.058 0.000 1.193 210 D CA 0.118 54.135 54.000 0.029 0.000 0.881 210 D CB 0.801 41.599 40.800 -0.003 0.000 1.143 210 D HN 0.338 nan 8.370 nan 0.000 0.473 211 F N 4.242 124.180 119.950 -0.021 0.000 2.115 211 F HA -0.280 4.245 4.527 -0.003 0.000 0.300 211 F C 2.055 177.840 175.800 -0.024 0.000 1.092 211 F CA 2.098 60.087 58.000 -0.019 0.000 1.245 211 F CB -0.170 38.819 39.000 -0.019 0.000 0.995 211 F HN 0.500 nan 8.300 nan 0.000 0.481 212 A N -0.378 122.447 122.820 0.008 0.000 1.972 212 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 212 A C 1.952 179.443 177.584 -0.155 0.000 1.169 212 A CA 1.997 53.983 52.037 -0.086 0.000 0.635 212 A CB -0.845 18.160 19.000 0.008 0.000 0.810 212 A HN 0.459 nan 8.150 nan 0.000 0.446 213 D N -0.501 119.827 120.400 -0.119 0.000 2.162 213 D HA -0.043 4.596 4.640 -0.002 0.000 0.203 213 D C 2.088 178.299 176.300 -0.147 0.000 0.967 213 D CA 1.136 55.070 54.000 -0.109 0.000 0.840 213 D CB -0.326 40.429 40.800 -0.075 0.000 0.972 213 D HN 0.213 nan 8.370 nan 0.000 0.482 214 V N 1.276 121.072 119.914 -0.196 0.000 2.295 214 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 214 V C 2.483 178.398 176.094 -0.297 0.000 1.049 214 V CA 1.639 63.807 62.300 -0.219 0.000 1.024 214 V CB -0.424 31.267 31.823 -0.220 0.000 0.648 214 V HN 0.161 nan 8.190 nan 0.000 0.447 215 K N -0.262 119.857 120.400 -0.468 0.000 2.063 215 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 215 K C 2.166 178.635 176.600 -0.218 0.000 1.048 215 K CA 2.075 58.119 56.287 -0.406 0.000 0.928 215 K CB -0.325 31.893 32.500 -0.469 0.000 0.713 215 K HN 0.513 nan 8.250 nan 0.000 0.442 216 T N 1.329 115.779 114.554 -0.173 0.000 2.708 216 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 216 T C 1.808 176.449 174.700 -0.099 0.000 1.037 216 T CA 1.550 63.582 62.100 -0.113 0.000 1.146 216 T CB -0.146 68.668 68.868 -0.090 0.000 0.865 216 T HN 0.197 nan 8.240 nan 0.000 0.435 217 I N 0.855 121.365 120.570 -0.100 0.000 2.361 217 I HA -0.098 4.070 4.170 -0.002 0.000 0.251 217 I C 1.833 177.902 176.117 -0.080 0.000 1.133 217 I CA 0.856 62.108 61.300 -0.081 0.000 1.413 217 I CB -0.146 37.813 38.000 -0.067 0.000 1.073 217 I HN 0.224 nan 8.210 nan 0.000 0.424 218 M N -0.794 118.746 119.600 -0.099 0.000 2.628 218 M HA 0.049 4.528 4.480 -0.002 0.000 0.232 218 M C 1.587 177.838 176.300 -0.082 0.000 1.128 218 M CA 0.808 56.054 55.300 -0.090 0.000 1.040 218 M CB -0.574 31.955 32.600 -0.118 0.000 1.608 218 M HN -0.001 nan 8.290 nan 0.000 0.507 219 S N 0.174 115.826 115.700 -0.080 0.000 2.540 219 S HA 0.144 4.613 4.470 -0.002 0.000 0.218 219 S C 0.669 175.239 174.600 -0.050 0.000 0.977 219 S CA -0.353 57.808 58.200 -0.065 0.000 0.918 219 S CB 0.184 63.343 63.200 -0.067 0.000 0.806 219 S HN 0.446 nan 8.310 nan 0.000 0.496 220 N N 2.652 121.321 118.700 -0.051 0.000 2.381 220 N HA 0.119 4.858 4.740 -0.002 0.000 0.241 220 N C 0.468 175.961 175.510 -0.028 0.000 1.279 220 N CA 0.367 53.391 53.050 -0.044 0.000 0.896 220 N CB 0.416 38.868 38.487 -0.059 0.000 1.118 220 N HN 0.085 nan 8.380 nan 0.000 0.438 221 K N 0.403 120.791 120.400 -0.021 0.000 2.627 221 K HA 0.463 4.782 4.320 -0.002 0.000 0.269 221 K C 0.910 177.515 176.600 0.008 0.000 1.029 221 K CA -0.234 56.050 56.287 -0.007 0.000 1.026 221 K CB -0.366 32.131 32.500 -0.005 0.000 1.350 221 K HN 0.743 nan 8.250 nan 0.000 0.506 222 G N 0.344 109.157 108.800 0.022 0.000 2.641 222 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.254 222 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.254 222 G C -0.155 174.783 174.900 0.063 0.000 1.315 222 G CA 0.110 45.239 45.100 0.048 0.000 0.907 222 G HN 0.537 nan 8.290 nan 0.000 0.572 223 S N -1.464 114.303 115.700 0.111 0.000 2.739 223 S HA 0.901 5.370 4.470 -0.002 0.000 0.306 223 S C 0.384 175.113 174.600 0.215 0.000 1.115 223 S CA 0.678 58.948 58.200 0.116 0.000 0.985 223 S CB 1.374 64.618 63.200 0.074 0.000 1.133 223 S HN 2.173 nan 8.310 nan 0.000 0.541 224 A N 1.039 123.964 122.820 0.175 0.000 2.423 224 A HA 0.904 5.223 4.320 -0.002 0.000 0.304 224 A C -1.524 176.175 177.584 0.190 0.000 1.104 224 A CA -0.614 51.561 52.037 0.230 0.000 0.757 224 A CB 0.811 19.886 19.000 0.125 0.000 1.313 224 A HN 0.732 nan 8.150 nan 0.000 0.423 225 L N 0.463 121.834 121.223 0.246 0.000 2.409 225 L HA 0.755 5.094 4.340 -0.002 0.000 0.255 225 L C -0.373 176.573 176.870 0.127 0.000 1.027 225 L CA -0.687 54.226 54.840 0.123 0.000 0.834 225 L CB 2.350 44.417 42.059 0.015 0.000 1.426 225 L HN 0.976 nan 8.230 nan 0.000 0.411 226 M N -0.315 119.324 119.600 0.066 0.000 2.658 226 M HA 0.960 5.438 4.480 -0.002 0.000 0.295 226 M C -0.759 175.564 176.300 0.039 0.000 1.248 226 M CA -0.556 54.780 55.300 0.060 0.000 0.843 226 M CB 2.516 35.143 32.600 0.046 0.000 1.749 226 M HN 0.479 nan 8.290 nan 0.000 0.464 227 G N 1.506 110.329 108.800 0.039 0.000 2.706 227 G HA2 0.760 4.718 3.960 -0.002 0.000 0.297 227 G HA3 0.760 4.718 3.960 -0.002 0.000 0.297 227 G C -1.969 172.945 174.900 0.023 0.000 1.403 227 G CA -0.786 44.330 45.100 0.026 0.000 0.954 227 G HN 0.772 nan 8.290 nan 0.000 0.500 228 I N 0.667 121.247 120.570 0.017 0.000 2.533 228 I HA 0.665 4.833 4.170 -0.002 0.000 0.290 228 I C 0.292 176.417 176.117 0.013 0.000 1.056 228 I CA -0.687 60.623 61.300 0.016 0.000 1.057 228 I CB 2.768 40.777 38.000 0.015 0.000 1.240 228 I HN 0.677 nan 8.210 nan 0.000 0.423 229 G N 6.617 115.425 108.800 0.013 0.000 2.617 229 G HA2 0.820 4.778 3.960 -0.002 0.000 0.306 229 G HA3 0.820 4.778 3.960 -0.002 0.000 0.306 229 G C -1.215 173.691 174.900 0.011 0.000 1.360 229 G CA -0.383 44.723 45.100 0.010 0.000 0.983 229 G HN 0.432 nan 8.290 nan 0.000 0.496 230 I N 0.947 121.524 120.570 0.011 0.000 2.545 230 I HA 0.737 4.905 4.170 -0.002 0.000 0.292 230 I C 0.001 176.124 176.117 0.011 0.000 1.040 230 I CA -0.913 60.394 61.300 0.012 0.000 1.068 230 I CB 2.315 40.323 38.000 0.013 0.000 1.251 230 I HN 0.691 nan 8.210 nan 0.000 0.424 231 A N 3.281 126.109 122.820 0.012 0.000 2.594 231 A HA 0.876 5.194 4.320 -0.002 0.000 0.295 231 A C -0.603 176.989 177.584 0.013 0.000 1.071 231 A CA -0.552 51.492 52.037 0.012 0.000 0.685 231 A CB 1.997 21.003 19.000 0.011 0.000 1.285 231 A HN 0.692 nan 8.150 nan 0.000 0.405 232 T N -1.245 113.317 114.554 0.012 0.000 2.930 232 T HA 0.871 5.219 4.350 -0.002 0.000 0.290 232 T C 0.769 175.477 174.700 0.013 0.000 1.052 232 T CA 0.291 62.399 62.100 0.013 0.000 1.017 232 T CB 1.153 70.028 68.868 0.011 0.000 1.137 232 T HN 2.722 nan 8.240 nan 0.000 0.511 233 G N 0.713 109.521 108.800 0.013 0.000 2.569 233 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.259 233 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.259 233 G C -0.287 174.622 174.900 0.015 0.000 1.263 233 G CA 0.033 45.141 45.100 0.012 0.000 0.928 233 G HN 1.101 nan 8.290 nan 0.000 0.572 234 E N 1.093 121.301 120.200 0.013 0.000 2.360 234 E HA 0.205 4.554 4.350 -0.002 0.000 0.269 234 E C 1.253 177.865 176.600 0.019 0.000 1.022 234 E CA 0.548 56.957 56.400 0.015 0.000 0.887 234 E CB -0.031 29.675 29.700 0.010 0.000 0.990 234 E HN 0.744 nan 8.360 nan 0.000 0.426 235 N N 2.274 120.990 118.700 0.028 0.000 2.878 235 N HA -0.266 4.473 4.740 -0.002 0.000 0.247 235 N C 1.162 176.688 175.510 0.026 0.000 1.021 235 N CA 0.902 53.970 53.050 0.031 0.000 0.873 235 N CB -0.440 38.061 38.487 0.023 0.000 1.128 235 N HN 0.662 nan 8.380 nan 0.000 0.571 236 R N 0.077 120.592 120.500 0.025 0.000 2.103 236 R HA -0.089 4.250 4.340 -0.002 0.000 0.242 236 R C 2.098 178.408 176.300 0.018 0.000 1.142 236 R CA 1.861 57.973 56.100 0.020 0.000 0.960 236 R CB -0.592 29.721 30.300 0.021 0.000 0.858 236 R HN 0.222 nan 8.270 nan 0.000 0.439 237 A N 1.577 124.411 122.820 0.023 0.000 1.877 237 A HA -0.004 4.314 4.320 -0.002 0.000 0.216 237 A C 2.566 180.147 177.584 -0.006 0.000 1.186 237 A CA 1.702 53.745 52.037 0.010 0.000 0.620 237 A CB -0.788 18.222 19.000 0.016 0.000 0.822 237 A HN 0.565 nan 8.150 nan 0.000 0.443 238 A N -0.668 122.152 122.820 -0.000 0.000 1.897 238 A HA -0.123 4.196 4.320 -0.002 0.000 0.215 238 A C 2.035 179.615 177.584 -0.006 0.000 1.181 238 A CA 1.669 53.700 52.037 -0.010 0.000 0.620 238 A CB -0.496 18.503 19.000 -0.002 0.000 0.821 238 A HN 0.655 nan 8.150 nan 0.000 0.443 239 E N -0.072 120.129 120.200 0.002 0.000 2.051 239 E HA -0.137 4.211 4.350 -0.002 0.000 0.192 239 E C 2.193 178.794 176.600 0.001 0.000 0.991 239 E CA 1.040 57.442 56.400 0.003 0.000 0.799 239 E CB -0.240 29.465 29.700 0.007 0.000 0.748 239 E HN 0.526 nan 8.360 nan 0.000 0.449 240 A N 1.256 124.077 122.820 0.002 0.000 1.877 240 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 240 A C 2.406 179.988 177.584 -0.003 0.000 1.186 240 A CA 1.956 53.994 52.037 0.002 0.000 0.620 240 A CB -0.858 18.145 19.000 0.005 0.000 0.822 240 A HN 0.415 nan 8.150 nan 0.000 0.443 241 A N -0.291 122.522 122.820 -0.012 0.000 1.908 241 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 241 A C 2.119 179.694 177.584 -0.015 0.000 1.181 241 A CA 1.969 53.994 52.037 -0.020 0.000 0.627 241 A CB -0.466 18.509 19.000 -0.042 0.000 0.818 241 A HN 0.549 nan 8.150 nan 0.000 0.445 242 K N -0.269 120.123 120.400 -0.012 0.000 2.057 242 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 242 K C 2.105 178.704 176.600 -0.002 0.000 1.049 242 K CA 1.697 57.979 56.287 -0.008 0.000 0.931 242 K CB -0.151 32.345 32.500 -0.006 0.000 0.714 242 K HN 0.438 nan 8.250 nan 0.000 0.440 243 K N 0.363 120.763 120.400 0.000 0.000 2.057 243 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 243 K C 2.204 178.807 176.600 0.005 0.000 1.049 243 K CA 1.272 57.562 56.287 0.004 0.000 0.931 243 K CB -0.165 32.338 32.500 0.005 0.000 0.714 243 K HN 0.132 nan 8.250 nan 0.000 0.440 244 A N 2.036 124.859 122.820 0.006 0.000 1.883 244 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 244 A C 2.193 179.786 177.584 0.014 0.000 1.186 244 A CA 1.896 53.939 52.037 0.010 0.000 0.624 244 A CB -0.863 18.143 19.000 0.010 0.000 0.822 244 A HN 0.488 nan 8.150 nan 0.000 0.444 245 I N -1.878 118.698 120.570 0.010 0.000 2.676 245 I HA -0.057 4.111 4.170 -0.002 0.000 0.259 245 I C 1.800 177.926 176.117 0.016 0.000 1.194 245 I CA 1.686 62.997 61.300 0.017 0.000 1.473 245 I CB -0.231 37.776 38.000 0.011 0.000 1.096 245 I HN 0.303 nan 8.210 nan 0.000 0.443 246 S N 0.134 115.839 115.700 0.008 0.000 2.577 246 S HA 0.147 4.615 4.470 -0.002 0.000 0.219 246 S C 0.945 175.547 174.600 0.002 0.000 0.962 246 S CA -0.265 57.938 58.200 0.005 0.000 0.921 246 S CB -0.521 62.681 63.200 0.003 0.000 0.789 246 S HN 0.451 nan 8.310 nan 0.000 0.497 247 S N 3.097 118.799 115.700 0.005 0.000 2.563 247 S HA 0.167 4.636 4.470 -0.002 0.000 0.294 247 S C -1.484 173.112 174.600 -0.007 0.000 1.279 247 S CA -0.920 57.281 58.200 0.002 0.000 1.069 247 S CB 0.550 63.754 63.200 0.005 0.000 0.828 247 S HN 0.172 nan 8.310 nan 0.000 0.497 248 P HA -0.074 nan 4.420 nan 0.000 0.221 248 P C 1.193 178.475 177.300 -0.030 0.000 1.145 248 P CA 0.974 64.063 63.100 -0.018 0.000 0.795 248 P CB 0.029 31.724 31.700 -0.010 0.000 0.775 249 L N -1.983 119.224 121.223 -0.026 0.000 2.131 249 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 249 L C 1.216 178.059 176.870 -0.045 0.000 1.092 249 L CA 0.510 55.329 54.840 -0.036 0.000 0.759 249 L CB -0.653 41.393 42.059 -0.021 0.000 0.903 249 L HN 0.028 nan 8.230 nan 0.000 0.435 250 L N 1.593 122.796 121.223 -0.033 0.000 2.389 250 L HA 0.068 4.407 4.340 -0.002 0.000 0.265 250 L C 1.164 177.982 176.870 -0.087 0.000 1.167 250 L CA 0.234 55.050 54.840 -0.040 0.000 1.045 250 L CB -0.212 41.854 42.059 0.013 0.000 1.351 250 L HN 0.212 nan 8.230 nan 0.000 0.419 251 E N 2.266 122.382 120.200 -0.140 0.000 2.335 251 E HA 0.480 4.829 4.350 -0.002 0.000 0.191 251 E C -0.042 176.437 176.600 -0.202 0.000 1.077 251 E CA -0.156 56.160 56.400 -0.140 0.000 1.010 251 E CB 0.314 29.942 29.700 -0.120 0.000 1.141 251 E HN 0.487 nan 8.360 nan 0.000 0.452 252 A N 0.612 123.267 122.820 -0.275 0.000 2.556 252 A HA 0.714 5.033 4.320 -0.002 0.000 0.294 252 A C -0.659 176.859 177.584 -0.109 0.000 1.091 252 A CA -0.553 51.311 52.037 -0.288 0.000 0.704 252 A CB 1.422 20.035 19.000 -0.645 0.000 1.300 252 A HN 0.306 nan 8.150 nan 0.000 0.406 253 A N 0.743 123.565 122.820 0.003 0.000 2.492 253 A HA 0.393 4.712 4.320 -0.002 0.000 0.254 253 A C 1.014 178.729 177.584 0.218 0.000 1.091 253 A CA 0.165 52.250 52.037 0.080 0.000 0.768 253 A CB -0.372 18.666 19.000 0.064 0.000 1.028 253 A HN 1.425 nan 8.150 nan 0.000 0.498 254 I N 1.526 122.208 120.570 0.187 0.000 2.530 254 I HA -0.207 3.962 4.170 -0.002 0.000 0.257 254 I C 1.694 177.888 176.117 0.128 0.000 1.179 254 I CA 1.975 63.408 61.300 0.223 0.000 1.440 254 I CB -0.060 38.014 38.000 0.123 0.000 1.087 254 I HN 0.870 nan 8.210 nan 0.000 0.440 255 D N 0.034 120.492 120.400 0.097 0.000 2.378 255 D HA -0.096 4.543 4.640 -0.002 0.000 0.222 255 D C 1.851 178.180 176.300 0.049 0.000 0.980 255 D CA 0.973 55.002 54.000 0.047 0.000 0.907 255 D CB -0.775 40.045 40.800 0.032 0.000 0.899 255 D HN 0.365 nan 8.370 nan 0.000 0.527 256 G N -0.350 108.532 108.800 0.136 0.000 2.712 256 G HA2 0.262 4.221 3.960 -0.002 0.000 0.212 256 G HA3 0.262 4.221 3.960 -0.002 0.000 0.212 256 G C 0.707 175.544 174.900 -0.105 0.000 1.142 256 G CA 0.245 45.429 45.100 0.141 0.000 0.789 256 G HN 0.543 nan 8.290 nan 0.000 0.535 257 A N -0.185 122.410 122.820 -0.375 0.000 2.371 257 A HA 0.508 4.827 4.320 -0.002 0.000 0.257 257 A C 1.105 178.477 177.584 -0.352 0.000 1.089 257 A CA -0.249 51.330 52.037 -0.763 0.000 0.794 257 A CB 0.660 19.172 19.000 -0.813 0.000 1.029 257 A HN 0.318 nan 8.150 nan 0.000 0.488 258 Q N 0.897 120.509 119.800 -0.313 0.000 2.212 258 Q HA 0.132 4.471 4.340 -0.002 0.000 0.199 258 Q C 0.862 176.775 176.000 -0.145 0.000 0.950 258 Q CA 0.903 56.602 55.803 -0.173 0.000 0.863 258 Q CB 0.254 28.912 28.738 -0.134 0.000 0.944 258 Q HN 0.851 nan 8.270 nan 0.000 0.465 259 G N -0.223 108.473 108.800 -0.174 0.000 2.571 259 G HA2 0.546 4.504 3.960 -0.002 0.000 0.304 259 G HA3 0.546 4.504 3.960 -0.002 0.000 0.304 259 G C -1.532 173.299 174.900 -0.114 0.000 1.314 259 G CA -0.318 44.712 45.100 -0.117 0.000 0.975 259 G HN -0.046 nan 8.290 nan 0.000 0.485 260 V N 1.921 121.799 119.914 -0.060 0.000 2.686 260 V HA 0.548 4.666 4.120 -0.002 0.000 0.306 260 V C -0.555 175.547 176.094 0.013 0.000 1.065 260 V CA -0.727 61.557 62.300 -0.027 0.000 0.894 260 V CB 1.767 33.579 31.823 -0.019 0.000 1.004 260 V HN 0.760 nan 8.190 nan 0.000 0.424 261 L N 5.668 126.908 121.223 0.029 0.000 2.333 261 L HA 0.742 5.080 4.340 -0.002 0.000 0.280 261 L C -0.589 176.326 176.870 0.074 0.000 1.004 261 L CA -0.339 54.535 54.840 0.056 0.000 0.820 261 L CB 1.397 43.482 42.059 0.044 0.000 1.247 261 L HN 0.801 nan 8.230 nan 0.000 0.416 262 M N 5.644 125.313 119.600 0.116 0.000 2.311 262 M HA 0.394 4.872 4.480 -0.002 0.000 0.325 262 M C -1.605 174.777 176.300 0.136 0.000 1.061 262 M CA -0.493 54.871 55.300 0.107 0.000 0.957 262 M CB 1.522 34.166 32.600 0.073 0.000 1.646 262 M HN 0.613 nan 8.290 nan 0.000 0.434 263 N N 5.856 124.611 118.700 0.092 0.000 2.417 263 N HA 0.417 5.156 4.740 -0.002 0.000 0.274 263 N C -1.969 173.582 175.510 0.069 0.000 0.987 263 N CA -0.358 52.745 53.050 0.087 0.000 0.912 263 N CB 1.520 40.045 38.487 0.063 0.000 1.177 263 N HN 0.934 nan 8.380 nan 0.000 0.490 264 I N 2.705 123.323 120.570 0.080 0.000 2.362 264 I HA 0.367 4.536 4.170 -0.002 0.000 0.289 264 I C -0.788 175.361 176.117 0.053 0.000 0.994 264 I CA -0.228 61.105 61.300 0.055 0.000 1.158 264 I CB 1.128 39.155 38.000 0.045 0.000 1.315 264 I HN 0.350 nan 8.210 nan 0.000 0.451 265 T N 5.714 120.292 114.554 0.040 0.000 2.829 265 T HA 0.799 5.147 4.350 -0.002 0.000 0.280 265 T C -0.082 174.637 174.700 0.031 0.000 0.999 265 T CA -0.584 61.537 62.100 0.036 0.000 0.983 265 T CB 1.654 70.540 68.868 0.030 0.000 0.968 265 T HN 0.848 nan 8.240 nan 0.000 0.446 266 G N 0.739 109.557 108.800 0.031 0.000 2.721 266 G HA2 0.700 4.659 3.960 -0.002 0.000 0.296 266 G HA3 0.700 4.659 3.960 -0.002 0.000 0.296 266 G C -0.152 174.764 174.900 0.026 0.000 1.383 266 G CA -0.384 44.733 45.100 0.028 0.000 0.788 266 G HN 0.881 nan 8.290 nan 0.000 0.500 267 G N -1.565 107.249 108.800 0.024 0.000 2.508 267 G HA2 0.427 4.386 3.960 -0.002 0.000 0.278 267 G HA3 0.427 4.386 3.960 -0.002 0.000 0.278 267 G C 1.445 176.359 174.900 0.023 0.000 1.389 267 G CA 0.995 46.108 45.100 0.022 0.000 1.050 267 G HN 1.310 nan 8.290 nan 0.000 0.522 268 T N -1.492 113.075 114.554 0.021 0.000 3.025 268 T HA -0.161 4.187 4.350 -0.002 0.000 0.270 268 T C 1.556 176.269 174.700 0.022 0.000 1.126 268 T CA 1.462 63.574 62.100 0.021 0.000 1.105 268 T CB -0.291 68.588 68.868 0.017 0.000 0.884 268 T HN 0.537 nan 8.240 nan 0.000 0.522 269 N N 0.751 119.465 118.700 0.022 0.000 2.383 269 N HA 0.093 4.832 4.740 -0.002 0.000 0.192 269 N C 0.221 175.750 175.510 0.031 0.000 1.141 269 N CA -0.375 52.689 53.050 0.024 0.000 0.851 269 N CB -0.570 37.929 38.487 0.020 0.000 0.976 269 N HN 0.411 nan 8.380 nan 0.000 0.465 270 L N 1.892 123.136 121.223 0.035 0.000 2.410 270 L HA 0.265 4.603 4.340 -0.002 0.000 0.273 270 L C 0.196 177.098 176.870 0.053 0.000 1.144 270 L CA -0.306 54.561 54.840 0.044 0.000 0.863 270 L CB 0.433 42.518 42.059 0.043 0.000 1.140 270 L HN 0.307 nan 8.230 nan 0.000 0.463 271 S N 4.413 120.154 115.700 0.067 0.000 2.651 271 S HA 0.445 4.914 4.470 -0.002 0.000 0.291 271 S C 1.208 175.868 174.600 0.099 0.000 1.141 271 S CA -0.863 57.387 58.200 0.083 0.000 1.027 271 S CB 1.068 64.327 63.200 0.099 0.000 1.043 271 S HN 0.682 nan 8.310 nan 0.000 0.530 272 L N 0.277 121.562 121.223 0.103 0.000 2.043 272 L HA -0.116 4.222 4.340 -0.002 0.000 0.212 272 L C 2.359 179.296 176.870 0.112 0.000 1.075 272 L CA 1.821 56.723 54.840 0.103 0.000 0.752 272 L CB -0.739 41.379 42.059 0.098 0.000 0.891 272 L HN 0.861 nan 8.230 nan 0.000 0.432 273 Y N 0.928 121.240 120.300 0.021 0.000 2.181 273 Y HA -0.266 4.288 4.550 0.005 0.000 0.288 273 Y C 2.527 178.429 175.900 0.003 0.000 1.146 273 Y CA 1.798 59.905 58.100 0.011 0.000 1.164 273 Y CB -0.029 38.435 38.460 0.008 0.000 0.982 273 Y HN 0.189 nan 8.280 nan 0.000 0.515 274 E N -0.850 119.438 120.200 0.147 0.000 2.077 274 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 274 E C 2.230 178.817 176.600 -0.021 0.000 0.989 274 E CA 1.596 58.033 56.400 0.062 0.000 0.800 274 E CB -0.251 29.501 29.700 0.086 0.000 0.746 274 E HN 0.311 nan 8.360 nan 0.000 0.452 275 V N 1.202 121.119 119.914 0.005 0.000 2.287 275 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 275 V C 2.467 178.494 176.094 -0.111 0.000 1.053 275 V CA 2.146 64.444 62.300 -0.004 0.000 1.027 275 V CB -0.539 31.338 31.823 0.089 0.000 0.646 275 V HN 0.223 nan 8.190 nan 0.000 0.447 276 Q N 0.365 120.093 119.800 -0.120 0.000 2.084 276 Q HA -0.248 4.090 4.340 -0.002 0.000 0.202 276 Q C 2.195 178.032 176.000 -0.272 0.000 0.978 276 Q CA 2.344 58.025 55.803 -0.205 0.000 0.844 276 Q CB -0.351 28.271 28.738 -0.193 0.000 0.898 276 Q HN 0.731 nan 8.270 nan 0.000 0.426 277 E N -0.916 119.112 120.200 -0.288 0.000 2.058 277 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 277 E C 1.784 178.275 176.600 -0.181 0.000 0.997 277 E CA 1.179 57.429 56.400 -0.251 0.000 0.801 277 E CB -0.298 29.272 29.700 -0.216 0.000 0.746 277 E HN 0.470 nan 8.360 nan 0.000 0.450 278 A N 1.184 123.908 122.820 -0.160 0.000 1.883 278 A HA -0.150 4.168 4.320 -0.002 0.000 0.217 278 A C 2.430 179.883 177.584 -0.219 0.000 1.186 278 A CA 2.044 53.993 52.037 -0.145 0.000 0.624 278 A CB -0.972 17.965 19.000 -0.104 0.000 0.822 278 A HN 0.433 nan 8.150 nan 0.000 0.444 279 A N -0.076 122.524 122.820 -0.366 0.000 1.908 279 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 279 A C 1.767 179.141 177.584 -0.350 0.000 1.181 279 A CA 2.011 53.710 52.037 -0.564 0.000 0.627 279 A CB -0.664 17.602 19.000 -1.223 0.000 0.818 279 A HN 0.466 nan 8.150 nan 0.000 0.445 280 D N -0.103 120.136 120.400 -0.269 0.000 2.144 280 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 280 D C 1.783 178.007 176.300 -0.127 0.000 0.984 280 D CA 1.091 54.986 54.000 -0.175 0.000 0.834 280 D CB -0.324 40.383 40.800 -0.155 0.000 0.955 280 D HN 0.537 nan 8.370 nan 0.000 0.465 281 I N 0.173 120.669 120.570 -0.122 0.000 2.179 281 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 281 I C 2.382 178.456 176.117 -0.071 0.000 1.088 281 I CA 0.633 61.884 61.300 -0.082 0.000 1.357 281 I CB -0.096 37.863 38.000 -0.069 0.000 1.051 281 I HN -0.110 nan 8.210 nan 0.000 0.409 282 V N 0.835 120.695 119.914 -0.091 0.000 2.358 282 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 282 V C 2.673 178.732 176.094 -0.058 0.000 1.047 282 V CA 1.903 64.163 62.300 -0.066 0.000 1.035 282 V CB -1.072 30.706 31.823 -0.074 0.000 0.658 282 V HN 0.489 nan 8.190 nan 0.000 0.452 283 A N -0.427 122.344 122.820 -0.081 0.000 1.877 283 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 283 A C 2.576 180.135 177.584 -0.041 0.000 1.186 283 A CA 2.277 54.279 52.037 -0.057 0.000 0.620 283 A CB -0.867 18.091 19.000 -0.071 0.000 0.822 283 A HN 0.493 nan 8.150 nan 0.000 0.443 284 S N -0.376 115.297 115.700 -0.046 0.000 2.382 284 S HA -0.036 4.433 4.470 -0.002 0.000 0.228 284 S C 2.053 176.640 174.600 -0.022 0.000 1.027 284 S CA 1.561 59.741 58.200 -0.033 0.000 0.991 284 S CB -0.427 62.751 63.200 -0.037 0.000 0.823 284 S HN 0.829 nan 8.310 nan 0.000 0.469 285 A N 0.507 123.314 122.820 -0.021 0.000 2.066 285 A HA 0.277 4.596 4.320 -0.002 0.000 0.218 285 A C 1.433 179.017 177.584 -0.000 0.000 1.157 285 A CA 0.536 52.569 52.037 -0.007 0.000 0.670 285 A CB -0.365 18.633 19.000 -0.004 0.000 0.804 285 A HN 0.498 nan 8.150 nan 0.000 0.453 286 S N -0.096 115.599 115.700 -0.009 0.000 2.669 286 S HA 0.312 4.781 4.470 -0.002 0.000 0.270 286 S C -0.166 174.426 174.600 -0.013 0.000 1.225 286 S CA -0.587 57.607 58.200 -0.010 0.000 0.991 286 S CB 0.829 64.017 63.200 -0.021 0.000 0.987 286 S HN 0.526 nan 8.310 nan 0.000 0.552 287 D N 0.611 120.999 120.400 -0.019 0.000 2.449 287 D HA 0.003 4.641 4.640 -0.002 0.000 0.236 287 D C 1.584 177.873 176.300 -0.018 0.000 1.149 287 D CA 0.216 54.205 54.000 -0.018 0.000 0.878 287 D CB 0.595 41.379 40.800 -0.028 0.000 1.198 287 D HN 0.586 nan 8.370 nan 0.000 0.446 288 Q N 1.599 121.391 119.800 -0.014 0.000 2.181 288 Q HA -0.196 4.143 4.340 -0.002 0.000 0.205 288 Q C 0.232 176.224 176.000 -0.014 0.000 0.980 288 Q CA 1.285 57.081 55.803 -0.013 0.000 0.862 288 Q CB 0.022 28.755 28.738 -0.010 0.000 0.905 288 Q HN 0.463 nan 8.270 nan 0.000 0.429 289 D N 0.795 121.184 120.400 -0.018 0.000 2.342 289 D HA 0.134 4.773 4.640 -0.002 0.000 0.221 289 D C -0.152 176.131 176.300 -0.028 0.000 1.101 289 D CA -0.104 53.884 54.000 -0.020 0.000 0.837 289 D CB 0.613 41.401 40.800 -0.020 0.000 0.938 289 D HN 0.058 nan 8.370 nan 0.000 0.508 290 V N 1.658 121.553 119.914 -0.032 0.000 2.763 290 V HA -0.058 4.061 4.120 -0.002 0.000 0.306 290 V C 0.350 176.425 176.094 -0.032 0.000 1.059 290 V CA -0.124 62.150 62.300 -0.043 0.000 1.138 290 V CB 0.987 32.782 31.823 -0.046 0.000 0.940 290 V HN 0.047 nan 8.190 nan 0.000 0.489 291 N N 6.596 125.272 118.700 -0.040 0.000 2.469 291 N HA 0.280 5.018 4.740 -0.002 0.000 0.239 291 N C -0.672 174.827 175.510 -0.019 0.000 1.053 291 N CA -0.089 52.944 53.050 -0.029 0.000 0.937 291 N CB 0.542 39.005 38.487 -0.040 0.000 1.163 291 N HN 0.786 nan 8.380 nan 0.000 0.509 292 M N 5.698 125.304 119.600 0.009 0.000 2.294 292 M HA 0.496 4.975 4.480 -0.002 0.000 0.335 292 M C -1.067 175.284 176.300 0.085 0.000 1.079 292 M CA -0.796 54.529 55.300 0.042 0.000 0.982 292 M CB 1.101 33.733 32.600 0.052 0.000 1.651 292 M HN 0.484 nan 8.290 nan 0.000 0.437 293 I N 1.896 122.521 120.570 0.092 0.000 2.828 293 I HA 0.881 5.049 4.170 -0.002 0.000 0.302 293 I C -1.727 174.499 176.117 0.182 0.000 1.101 293 I CA -0.847 60.500 61.300 0.079 0.000 1.031 293 I CB 2.283 40.272 38.000 -0.018 0.000 1.231 293 I HN 0.859 nan 8.210 nan 0.000 0.427 294 F N 1.797 121.742 119.950 -0.009 0.000 2.668 294 F HA 0.995 5.519 4.527 -0.004 0.000 0.309 294 F C -0.507 175.295 175.800 0.002 0.000 1.117 294 F CA -0.552 57.447 58.000 -0.003 0.000 0.951 294 F CB 1.373 40.369 39.000 -0.007 0.000 1.323 294 F HN 0.807 nan 8.300 nan 0.000 0.451 295 G N 0.069 108.950 108.800 0.134 0.000 2.708 295 G HA2 0.657 4.616 3.960 -0.002 0.000 0.289 295 G HA3 0.657 4.616 3.960 -0.002 0.000 0.289 295 G C -1.979 173.009 174.900 0.148 0.000 1.416 295 G CA -0.667 44.460 45.100 0.046 0.000 0.829 295 G HN 1.238 nan 8.290 nan 0.000 0.480 296 S N -1.519 114.239 115.700 0.095 0.000 2.570 296 S HA 0.828 5.296 4.470 -0.002 0.000 0.286 296 S C -1.096 173.538 174.600 0.057 0.000 1.099 296 S CA -0.778 57.477 58.200 0.092 0.000 0.913 296 S CB 2.031 65.293 63.200 0.103 0.000 1.085 296 S HN 0.977 nan 8.310 nan 0.000 0.480 297 V N 2.036 121.981 119.914 0.051 0.000 2.709 297 V HA 0.495 4.613 4.120 -0.002 0.000 0.308 297 V C -0.717 175.399 176.094 0.036 0.000 1.062 297 V CA -0.729 61.595 62.300 0.039 0.000 0.901 297 V CB 1.644 33.488 31.823 0.035 0.000 1.003 297 V HN 0.940 nan 8.190 nan 0.000 0.425 298 I N 4.065 124.653 120.570 0.030 0.000 2.315 298 I HA 0.360 4.528 4.170 -0.002 0.000 0.291 298 I C -0.043 176.089 176.117 0.024 0.000 1.006 298 I CA -0.137 61.179 61.300 0.028 0.000 1.265 298 I CB 1.148 39.163 38.000 0.026 0.000 1.387 298 I HN 0.566 nan 8.210 nan 0.000 0.475 299 N N 6.076 124.790 118.700 0.023 0.000 2.546 299 N HA 0.144 4.883 4.740 -0.002 0.000 0.238 299 N C 0.572 176.093 175.510 0.019 0.000 0.984 299 N CA -0.266 52.797 53.050 0.021 0.000 0.935 299 N CB 0.890 39.389 38.487 0.020 0.000 1.122 299 N HN 0.504 nan 8.380 nan 0.000 0.510 300 E N 1.569 121.779 120.200 0.017 0.000 2.401 300 E HA -0.096 4.253 4.350 -0.002 0.000 0.199 300 E C 0.383 176.991 176.600 0.014 0.000 1.023 300 E CA 0.528 56.938 56.400 0.016 0.000 0.859 300 E CB 0.221 29.930 29.700 0.015 0.000 0.780 300 E HN 0.530 nan 8.360 nan 0.000 0.523 301 N N 0.308 119.017 118.700 0.014 0.000 2.494 301 N HA 0.005 4.744 4.740 -0.002 0.000 0.182 301 N C 0.451 175.968 175.510 0.013 0.000 1.076 301 N CA 0.469 53.527 53.050 0.013 0.000 0.908 301 N CB 0.210 38.704 38.487 0.013 0.000 0.967 301 N HN 0.142 nan 8.380 nan 0.000 0.449 302 L N 0.338 121.570 121.223 0.015 0.000 2.439 302 L HA 0.142 4.481 4.340 -0.002 0.000 0.261 302 L C 1.177 178.056 176.870 0.014 0.000 1.153 302 L CA -0.197 54.652 54.840 0.015 0.000 0.808 302 L CB 0.931 43.000 42.059 0.017 0.000 1.126 302 L HN -0.192 nan 8.230 nan 0.000 0.460 303 K N 0.053 120.462 120.400 0.014 0.000 2.494 303 K HA 0.144 4.463 4.320 -0.002 0.000 0.244 303 K C 0.610 177.218 176.600 0.014 0.000 1.137 303 K CA 0.319 56.614 56.287 0.013 0.000 0.872 303 K CB 0.274 32.781 32.500 0.011 0.000 1.456 303 K HN 0.488 nan 8.250 nan 0.000 0.435 304 D N 0.911 121.319 120.400 0.013 0.000 2.433 304 D HA 0.063 4.702 4.640 -0.002 0.000 0.211 304 D C -0.662 175.647 176.300 0.016 0.000 1.114 304 D CA 0.208 54.217 54.000 0.014 0.000 0.837 304 D CB 0.671 41.478 40.800 0.012 0.000 0.984 304 D HN 0.314 nan 8.370 nan 0.000 0.505 305 E N 1.260 121.470 120.200 0.015 0.000 2.343 305 E HA 0.453 4.802 4.350 -0.002 0.000 0.269 305 E C 0.291 176.902 176.600 0.018 0.000 1.047 305 E CA -0.436 55.973 56.400 0.016 0.000 0.874 305 E CB 1.700 31.409 29.700 0.015 0.000 1.033 305 E HN 0.145 nan 8.360 nan 0.000 0.409 306 I N -1.990 118.590 120.570 0.018 0.000 2.689 306 I HA 0.568 4.736 4.170 -0.002 0.000 0.299 306 I C -1.019 175.108 176.117 0.018 0.000 1.059 306 I CA -1.318 59.994 61.300 0.020 0.000 1.055 306 I CB 1.879 39.892 38.000 0.021 0.000 1.243 306 I HN 0.180 nan 8.210 nan 0.000 0.425 307 V N 5.505 125.431 119.914 0.019 0.000 2.448 307 V HA 0.512 4.631 4.120 -0.002 0.000 0.295 307 V C -0.116 175.990 176.094 0.020 0.000 1.025 307 V CA -0.701 61.610 62.300 0.018 0.000 0.859 307 V CB 1.557 33.392 31.823 0.019 0.000 0.988 307 V HN 0.604 nan 8.190 nan 0.000 0.431 308 V N 3.814 123.738 119.914 0.016 0.000 2.417 308 V HA 0.527 4.646 4.120 -0.002 0.000 0.291 308 V C 0.168 176.274 176.094 0.020 0.000 1.024 308 V CA -0.177 62.133 62.300 0.017 0.000 0.861 308 V CB 2.021 33.847 31.823 0.005 0.000 0.985 308 V HN 0.979 nan 8.190 nan 0.000 0.436 309 T N 4.431 119.002 114.554 0.028 0.000 2.807 309 T HA 0.644 4.993 4.350 -0.002 0.000 0.279 309 T C -0.507 174.216 174.700 0.038 0.000 0.993 309 T CA -0.437 61.682 62.100 0.031 0.000 0.970 309 T CB 1.802 70.689 68.868 0.032 0.000 0.950 309 T HN 0.321 nan 8.240 nan 0.000 0.441 310 V N 4.611 124.549 119.914 0.040 0.000 2.540 310 V HA 0.513 4.632 4.120 -0.002 0.000 0.302 310 V C -0.674 175.456 176.094 0.060 0.000 1.035 310 V CA -0.906 61.423 62.300 0.047 0.000 0.873 310 V CB 1.712 33.560 31.823 0.041 0.000 0.992 310 V HN 0.734 nan 8.190 nan 0.000 0.428 311 I N 4.014 124.622 120.570 0.062 0.000 2.406 311 I HA 0.702 4.871 4.170 -0.002 0.000 0.290 311 I C 0.244 176.398 176.117 0.062 0.000 0.999 311 I CA -0.457 60.887 61.300 0.073 0.000 1.124 311 I CB 1.611 39.653 38.000 0.070 0.000 1.289 311 I HN 0.692 nan 8.210 nan 0.000 0.441 312 A N 5.045 127.926 122.820 0.102 0.000 2.318 312 A HA 0.799 5.118 4.320 -0.002 0.000 0.317 312 A C 0.064 177.627 177.584 -0.036 0.000 1.159 312 A CA -0.426 51.624 52.037 0.021 0.000 0.799 312 A CB 1.133 20.210 19.000 0.129 0.000 1.194 312 A HN 0.768 nan 8.150 nan 0.000 0.479 313 T N -1.254 113.183 114.554 -0.196 0.000 2.930 313 T HA 0.677 5.025 4.350 -0.002 0.000 0.290 313 T C 0.743 175.274 174.700 -0.282 0.000 1.052 313 T CA 0.107 62.119 62.100 -0.147 0.000 1.017 313 T CB 1.435 70.261 68.868 -0.070 0.000 1.137 313 T HN 2.419 nan 8.240 nan 0.000 0.511 314 G N 0.552 109.270 108.800 -0.138 0.000 2.160 314 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.244 314 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.244 314 G C -0.198 174.624 174.900 -0.130 0.000 1.022 314 G CA -0.367 44.662 45.100 -0.120 0.000 0.741 314 G HN 0.730 nan 8.290 nan 0.000 0.508 315 F N -0.393 119.552 119.950 -0.008 0.000 2.538 315 F HA 0.475 5.000 4.527 -0.003 0.000 0.371 315 F C 1.537 177.332 175.800 -0.008 0.000 1.087 315 F CA -0.580 57.415 58.000 -0.008 0.000 1.250 315 F CB 0.336 39.331 39.000 -0.008 0.000 1.110 315 F HN 0.177 nan 8.300 nan 0.000 0.570 316 I N 0.000 120.683 120.570 0.189 0.000 2.984 316 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 316 I CA 0.000 61.363 61.300 0.106 0.000 1.566 316 I CB 0.000 38.049 38.000 0.082 0.000 1.214 316 I HN 0.000 nan 8.210 nan 0.000 0.494