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 2glf_1_A DATA FIRST_RESID 3 DATA SEQUENCE KXERKNVWHH RKKEEIEAFS KEYXEFXSKA KTERXTVKEI KRILDESGFV DATA SEQUENCE PLEDFAGDPX NXTVYAVNRG KAIAAFRVVD DLKRGLNLVV AHIDSPRLDF DATA SEQUENCE KPNPLIEDEQ IALFKTHYYG GIKKYHWLSI PLEIHGVLFK NDGTEIEIHI DATA SEQUENCE GDKPEDPVFT IPDLLPHLDK EDAKISEKFK GENLXLIAGT IPLSGEEKEA DATA SEQUENCE VKTNVLKILN EXYGITEEDF VSGEIEVVPA FSPREVGXDR SLIGAYGQDD DATA SEQUENCE RICAYTALRA LLSANPEKSI GVIFFDKEEI GSDGNTGAKA RFYLKALRQI DATA SEQUENCE LKXQGAKDSE FVLDEVLENT SVISGDVCAA VNPPYKDVHD LHNAPKLGYG DATA SEQUENCE VALVKYTGAR GKYSTNDAHA EFVARVRKVL NEQGVIWQVA TLGKVDQGGG DATA SEQUENCE GTIAKFFAER GSDVIDXGPA LLGXHSPFEI SSKADLFETY VAYRSLXEKL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.292 56.287 0.008 0.000 0.838 3 K CB 0.000 32.506 32.500 0.011 0.000 1.064 6 R N 2.718 123.203 120.500 -0.025 0.000 2.734 6 R HA 0.232 4.574 4.340 0.003 0.000 0.266 6 R C -0.056 176.333 176.300 0.147 0.000 1.044 6 R CA 0.306 56.416 56.100 0.018 0.000 1.128 6 R CB 0.646 30.976 30.300 0.050 0.000 1.010 6 R HN 0.366 nan 8.270 nan 0.000 0.461 7 K N 1.296 121.760 120.400 0.106 0.000 2.208 7 K HA 0.193 4.515 4.320 0.003 0.000 0.247 7 K C -0.399 176.106 176.600 -0.158 0.000 0.953 7 K CA -0.876 55.470 56.287 0.099 0.000 0.837 7 K CB 1.317 33.910 32.500 0.154 0.000 1.131 7 K HN 0.416 nan 8.250 nan 0.000 0.431 8 N N 1.821 120.312 118.700 -0.348 0.000 2.425 8 N HA 0.049 4.791 4.740 0.003 0.000 0.268 8 N C 0.865 176.157 175.510 -0.364 0.000 0.991 8 N CA -0.054 52.544 53.050 -0.753 0.000 0.931 8 N CB 1.500 39.444 38.487 -0.904 0.000 1.130 8 N HN 0.282 nan 8.380 nan 0.000 0.493 9 V N 4.030 123.749 119.914 -0.325 0.000 2.317 9 V HA -0.266 3.856 4.120 0.003 0.000 0.251 9 V C 1.456 177.395 176.094 -0.259 0.000 1.065 9 V CA 1.780 63.934 62.300 -0.242 0.000 1.049 9 V CB -0.655 30.964 31.823 -0.340 0.000 0.651 9 V HN 0.735 nan 8.190 nan 0.000 0.450 10 W N -0.489 120.682 121.300 -0.215 0.000 2.387 10 W HA -0.144 4.518 4.660 0.002 0.000 0.272 10 W C 2.235 178.716 176.519 -0.064 0.000 1.224 10 W CA 1.382 58.635 57.345 -0.153 0.000 1.210 10 W CB -0.517 28.828 29.460 -0.190 0.000 1.125 10 W HN 0.402 nan 8.180 nan 0.000 0.572 11 H N -2.549 116.449 119.070 -0.120 0.000 2.526 11 H HA 0.091 4.649 4.556 0.003 0.000 0.274 11 H C 0.612 175.619 175.328 -0.535 0.000 0.999 11 H CA 0.383 56.233 56.048 -0.330 0.000 1.157 11 H CB 0.177 29.655 29.762 -0.473 0.000 1.407 11 H HN 0.224 nan 8.280 nan 0.000 0.568 12 H N -1.429 117.695 119.070 0.090 0.000 3.480 12 H HA 0.225 4.782 4.556 0.003 0.000 0.257 12 H C 1.038 176.376 175.328 0.017 0.000 1.196 12 H CA 0.111 56.182 56.048 0.038 0.000 1.100 12 H CB 1.020 30.789 29.762 0.012 0.000 1.683 12 H HN 0.092 nan 8.280 nan 0.000 0.702 13 R N 1.139 121.686 120.500 0.078 0.000 2.453 13 R HA 0.122 4.464 4.340 0.003 0.000 0.233 13 R C -0.381 175.899 176.300 -0.033 0.000 0.895 13 R CA 0.195 56.318 56.100 0.038 0.000 1.028 13 R CB 1.092 31.399 30.300 0.012 0.000 1.255 13 R HN 0.122 nan 8.270 nan 0.000 0.571 14 K N 0.879 121.269 120.400 -0.017 0.000 4.685 14 K HA -0.151 4.170 4.320 0.003 0.000 0.926 14 K C -0.333 176.229 176.600 -0.064 0.000 1.632 14 K CA 0.396 56.669 56.287 -0.024 0.000 1.408 14 K CB -0.359 32.124 32.500 -0.029 0.000 2.811 14 K HN 0.089 nan 8.250 nan 0.000 0.212 15 K N 2.398 122.824 120.400 0.042 0.000 2.049 15 K HA -0.297 4.025 4.320 0.003 0.000 0.219 15 K C 1.518 178.121 176.600 0.005 0.000 1.056 15 K CA 2.360 58.706 56.287 0.097 0.000 0.946 15 K CB -0.190 32.384 32.500 0.124 0.000 0.723 15 K HN 0.767 nan 8.250 nan 0.000 0.453 16 E N 1.395 121.588 120.200 -0.011 0.000 2.114 16 E HA -0.266 4.086 4.350 0.003 0.000 0.199 16 E C 1.787 178.343 176.600 -0.073 0.000 1.008 16 E CA 1.640 58.026 56.400 -0.022 0.000 0.810 16 E CB -0.480 29.215 29.700 -0.008 0.000 0.739 16 E HN 0.528 nan 8.360 nan 0.000 0.456 17 E N 0.493 120.591 120.200 -0.170 0.000 2.107 17 E HA -0.029 4.323 4.350 0.003 0.000 0.191 17 E C 2.384 178.679 176.600 -0.507 0.000 0.982 17 E CA 0.626 56.845 56.400 -0.301 0.000 0.809 17 E CB -0.106 29.360 29.700 -0.391 0.000 0.756 17 E HN 0.296 nan 8.360 nan 0.000 0.459 18 I N 1.202 121.439 120.570 -0.555 0.000 2.163 18 I HA -0.223 3.949 4.170 0.003 0.000 0.240 18 I C 2.474 178.553 176.117 -0.063 0.000 1.081 18 I CA 0.854 61.891 61.300 -0.439 0.000 1.353 18 I CB -0.121 37.636 38.000 -0.405 0.000 1.054 18 I HN 0.004 nan 8.210 nan 0.000 0.407 19 E N 1.045 121.247 120.200 0.003 0.000 2.049 19 E HA -0.258 4.094 4.350 0.003 0.000 0.198 19 E C 2.302 178.939 176.600 0.061 0.000 1.007 19 E CA 1.701 58.141 56.400 0.067 0.000 0.809 19 E CB -0.420 29.317 29.700 0.062 0.000 0.749 19 E HN 0.493 nan 8.360 nan 0.000 0.450 20 A N 0.668 123.515 122.820 0.045 0.000 1.865 20 A HA -0.208 4.114 4.320 0.003 0.000 0.217 20 A C 2.164 179.814 177.584 0.110 0.000 1.191 20 A CA 1.605 53.682 52.037 0.066 0.000 0.623 20 A CB -0.975 18.063 19.000 0.064 0.000 0.826 20 A HN 0.301 nan 8.150 nan 0.000 0.444 21 F N 1.736 121.692 119.950 0.010 0.000 2.216 21 F HA -0.168 4.361 4.527 0.003 0.000 0.300 21 F C 2.756 178.638 175.800 0.136 0.000 1.085 21 F CA 1.792 59.844 58.000 0.086 0.000 1.326 21 F CB -0.166 38.939 39.000 0.175 0.000 1.027 21 F HN 0.337 nan 8.300 nan 0.000 0.497 22 S N -0.662 115.115 115.700 0.128 0.000 2.406 22 S HA -0.136 4.335 4.470 0.003 0.000 0.228 22 S C 2.021 176.649 174.600 0.046 0.000 1.020 22 S CA 0.749 59.015 58.200 0.109 0.000 0.965 22 S CB -0.538 62.752 63.200 0.150 0.000 0.798 22 S HN 0.407 nan 8.310 nan 0.000 0.488 23 K N 1.083 121.496 120.400 0.020 0.000 2.097 23 K HA -0.043 4.279 4.320 0.003 0.000 0.205 23 K C 2.233 178.794 176.600 -0.065 0.000 1.050 23 K CA 1.570 57.851 56.287 -0.010 0.000 0.938 23 K CB -0.149 32.355 32.500 0.007 0.000 0.718 23 K HN 0.574 nan 8.250 nan 0.000 0.442 24 E N -0.303 119.842 120.200 -0.092 0.000 2.107 24 E HA -0.144 4.207 4.350 0.003 0.000 0.191 24 E C 0.711 177.137 176.600 -0.289 0.000 0.982 24 E CA 0.531 56.860 56.400 -0.119 0.000 0.809 24 E CB -0.105 29.545 29.700 -0.082 0.000 0.756 24 E HN 0.188 nan 8.360 nan 0.000 0.459 31 K N 1.220 121.428 120.400 -0.320 0.000 2.367 31 K HA 0.530 4.851 4.320 0.003 0.000 0.195 31 K C 0.511 176.859 176.600 -0.418 0.000 1.060 31 K CA 0.627 56.717 56.287 -0.327 0.000 1.022 31 K CB 1.046 33.376 32.500 -0.283 0.000 0.894 31 K HN 0.375 nan 8.250 nan 0.000 0.540 32 A N 1.643 124.137 122.820 -0.543 0.000 2.937 32 A HA 0.259 4.580 4.320 0.003 0.000 0.338 32 A C 0.191 177.584 177.584 -0.319 0.000 1.273 32 A CA -0.387 51.333 52.037 -0.528 0.000 0.937 32 A CB 0.164 18.632 19.000 -0.886 0.000 1.133 32 A HN -0.004 nan 8.150 nan 0.000 0.491 33 K N 0.147 120.410 120.400 -0.228 0.000 2.284 33 K HA 0.090 4.411 4.320 0.003 0.000 0.198 33 K C 1.002 177.611 176.600 0.016 0.000 1.048 33 K CA 1.403 57.669 56.287 -0.035 0.000 0.987 33 K CB 0.391 32.852 32.500 -0.065 0.000 0.800 33 K HN 0.694 nan 8.250 nan 0.000 0.486 34 T N -1.654 112.837 114.554 -0.106 0.000 2.930 34 T HA 0.195 4.546 4.350 0.003 0.000 0.290 34 T C 0.924 175.568 174.700 -0.094 0.000 1.052 34 T CA -0.858 61.199 62.100 -0.071 0.000 1.017 34 T CB 1.748 70.562 68.868 -0.089 0.000 1.137 34 T HN 0.064 nan 8.240 nan 0.000 0.511 35 E N 1.399 121.557 120.200 -0.069 0.000 2.150 35 E HA -0.100 4.252 4.350 0.003 0.000 0.193 35 E C 0.591 177.151 176.600 -0.065 0.000 0.985 35 E CA 0.638 57.004 56.400 -0.055 0.000 0.814 35 E CB -0.257 29.431 29.700 -0.020 0.000 0.752 35 E HN 0.666 nan 8.360 nan 0.000 0.466 39 V N 2.887 122.756 119.914 -0.075 0.000 2.255 39 V HA -0.214 3.908 4.120 0.003 0.000 0.247 39 V C 2.609 178.675 176.094 -0.047 0.000 1.051 39 V CA 2.621 64.895 62.300 -0.042 0.000 1.018 39 V CB -0.528 31.278 31.823 -0.028 0.000 0.641 39 V HN 0.471 nan 8.190 nan 0.000 0.445 40 K N -0.081 120.287 120.400 -0.053 0.000 2.074 40 K HA -0.301 4.020 4.320 0.003 0.000 0.209 40 K C 2.137 178.714 176.600 -0.039 0.000 1.048 40 K CA 2.249 58.507 56.287 -0.047 0.000 0.926 40 K CB -0.164 32.306 32.500 -0.052 0.000 0.713 40 K HN 0.406 nan 8.250 nan 0.000 0.444 41 E N 0.920 121.101 120.200 -0.031 0.000 2.152 41 E HA -0.078 4.274 4.350 0.003 0.000 0.192 41 E C 1.821 178.496 176.600 0.126 0.000 0.983 41 E CA 1.101 57.529 56.400 0.047 0.000 0.818 41 E CB -0.084 29.621 29.700 0.008 0.000 0.758 41 E HN 0.458 nan 8.360 nan 0.000 0.467 42 I N 0.129 120.755 120.570 0.094 0.000 2.353 42 I HA -0.181 3.991 4.170 0.003 0.000 0.248 42 I C 2.476 178.514 176.117 -0.132 0.000 1.119 42 I CA 0.912 62.219 61.300 0.013 0.000 1.417 42 I CB -0.238 37.769 38.000 0.010 0.000 1.078 42 I HN 0.080 nan 8.210 nan 0.000 0.421 43 K N 1.525 121.822 120.400 -0.170 0.000 2.026 43 K HA -0.236 4.086 4.320 0.003 0.000 0.208 43 K C 2.405 178.888 176.600 -0.195 0.000 1.048 43 K CA 1.433 57.526 56.287 -0.324 0.000 0.929 43 K CB -0.128 32.229 32.500 -0.239 0.000 0.713 43 K HN 0.115 nan 8.250 nan 0.000 0.439 44 R N 0.971 121.423 120.500 -0.081 0.000 2.094 44 R HA -0.179 4.163 4.340 0.003 0.000 0.239 44 R C 2.232 178.517 176.300 -0.025 0.000 1.137 44 R CA 2.132 58.217 56.100 -0.025 0.000 0.943 44 R CB -0.524 29.775 30.300 -0.001 0.000 0.850 44 R HN 0.283 nan 8.270 nan 0.000 0.433 45 I N 1.026 121.571 120.570 -0.041 0.000 2.208 45 I HA -0.317 3.855 4.170 0.003 0.000 0.245 45 I C 2.293 178.352 176.117 -0.097 0.000 1.097 45 I CA 1.289 62.557 61.300 -0.053 0.000 1.363 45 I CB -0.184 37.769 38.000 -0.079 0.000 1.051 45 I HN 0.305 nan 8.210 nan 0.000 0.413 46 L N -0.102 121.002 121.223 -0.198 0.000 2.217 46 L HA -0.174 4.168 4.340 0.003 0.000 0.211 46 L C 1.998 178.902 176.870 0.056 0.000 1.107 46 L CA 0.887 55.552 54.840 -0.293 0.000 0.783 46 L CB -0.570 41.146 42.059 -0.571 0.000 0.919 46 L HN 0.253 nan 8.230 nan 0.000 0.442 47 D N 0.056 120.500 120.400 0.073 0.000 2.144 47 D HA -0.081 4.560 4.640 0.003 0.000 0.200 47 D C 1.104 177.507 176.300 0.172 0.000 0.978 47 D CA 0.818 54.933 54.000 0.191 0.000 0.833 47 D CB 0.122 41.006 40.800 0.139 0.000 0.961 47 D HN 0.475 nan 8.370 nan 0.000 0.470 48 E N -0.046 120.222 120.200 0.115 0.000 3.638 48 E HA 0.192 4.543 4.350 0.003 0.000 0.289 48 E C 0.923 177.623 176.600 0.166 0.000 1.464 48 E CA -0.149 56.319 56.400 0.112 0.000 1.396 48 E CB 0.441 30.185 29.700 0.073 0.000 1.303 48 E HN -0.194 nan 8.360 nan 0.000 0.785 49 S N -1.256 114.538 115.700 0.157 0.000 2.443 49 S HA -0.273 4.199 4.470 0.003 0.000 0.241 49 S C 1.073 175.853 174.600 0.300 0.000 1.257 49 S CA 1.365 59.703 58.200 0.231 0.000 1.628 49 S CB -1.317 62.041 63.200 0.265 0.000 2.116 49 S HN 1.083 nan 8.310 nan 0.000 0.638 50 G N 0.006 108.981 108.800 0.291 0.000 2.165 50 G HA2 -0.212 3.749 3.960 0.003 0.000 0.226 50 G HA3 -0.212 3.749 3.960 0.003 0.000 0.226 50 G C -0.203 174.853 174.900 0.261 0.000 1.035 50 G CA 0.054 45.291 45.100 0.229 0.000 0.744 50 G HN 0.540 nan 8.290 nan 0.000 0.501 51 F N -0.376 119.675 119.950 0.169 0.000 2.378 51 F HA 0.740 5.269 4.527 0.003 0.000 0.325 51 F C 0.875 176.787 175.800 0.187 0.000 1.097 51 F CA -0.413 57.715 58.000 0.213 0.000 1.079 51 F CB 1.897 41.120 39.000 0.371 0.000 1.240 51 F HN 0.431 nan 8.300 nan 0.000 0.519 52 V N -0.602 119.422 119.914 0.183 0.000 3.007 52 V HA 0.610 4.732 4.120 0.003 0.000 0.311 52 V C -2.999 172.848 176.094 -0.412 0.000 1.120 52 V CA -3.120 59.160 62.300 -0.033 0.000 0.980 52 V CB 1.766 33.634 31.823 0.076 0.000 1.033 52 V HN 0.449 nan 8.190 nan 0.000 0.429 53 P HA 0.156 nan 4.420 nan 0.000 0.262 53 P C -0.108 177.091 177.300 -0.168 0.000 1.199 53 P CA 0.083 62.897 63.100 -0.477 0.000 0.763 53 P CB 0.243 31.842 31.700 -0.168 0.000 0.790 54 L N 4.039 125.187 121.223 -0.125 0.000 2.517 54 L HA -0.109 4.232 4.340 0.003 0.000 0.294 54 L C 1.738 178.631 176.870 0.038 0.000 1.264 54 L CA 1.377 56.210 54.840 -0.012 0.000 0.839 54 L CB -0.663 41.415 42.059 0.033 0.000 1.098 54 L HN 0.871 nan 8.230 nan 0.000 0.525 55 E N -0.156 120.089 120.200 0.075 0.000 4.795 55 E HA -0.346 4.005 4.350 0.003 0.000 0.162 55 E C 0.524 177.177 176.600 0.089 0.000 1.142 55 E CA 1.437 57.885 56.400 0.079 0.000 2.419 55 E CB -1.724 28.010 29.700 0.056 0.000 1.740 55 E HN 0.752 nan 8.360 nan 0.000 0.493 56 D N 0.354 120.800 120.400 0.076 0.000 2.324 56 D HA 0.201 4.843 4.640 0.003 0.000 0.235 56 D C 0.733 177.087 176.300 0.089 0.000 1.095 56 D CA 0.556 54.590 54.000 0.057 0.000 0.871 56 D CB -0.243 40.577 40.800 0.032 0.000 0.906 56 D HN 0.280 nan 8.370 nan 0.000 0.522 57 F N 1.774 121.701 119.950 -0.039 0.000 1.994 57 F HA 0.192 4.721 4.527 0.003 0.000 0.293 57 F C 0.639 176.420 175.800 -0.031 0.000 1.276 57 F CA 1.106 59.081 58.000 -0.041 0.000 1.153 57 F CB -0.526 38.448 39.000 -0.044 0.000 0.968 57 F HN -0.007 nan 8.300 nan 0.000 0.496 58 A N -0.182 122.328 122.820 -0.518 0.000 1.677 58 A HA 0.328 4.650 4.320 0.003 0.000 0.219 58 A C 0.222 177.165 177.584 -1.069 0.000 1.295 58 A CA 0.807 52.506 52.037 -0.563 0.000 0.647 58 A CB -2.061 16.774 19.000 -0.275 0.000 1.201 58 A HN 2.165 nan 8.150 nan 0.000 0.214 59 G N 1.314 109.481 108.800 -1.056 0.000 4.047 59 G HA2 0.586 4.548 3.960 0.003 0.000 0.230 59 G HA3 0.586 4.548 3.960 0.003 0.000 0.230 59 G C -0.361 174.481 174.900 -0.098 0.000 3.044 59 G CA 0.788 45.463 45.100 -0.708 0.000 0.881 59 G HN 2.625 nan 8.290 nan 0.000 0.377 60 D N -0.455 119.994 120.400 0.082 0.000 4.303 60 D HA -0.086 4.555 4.640 0.003 0.000 0.230 60 D C -1.785 174.686 176.300 0.285 0.000 1.172 60 D CA 0.223 54.325 54.000 0.170 0.000 1.001 60 D CB -0.084 40.777 40.800 0.101 0.000 0.641 60 D HN 0.407 nan 8.370 nan 0.000 0.296 66 V N -0.188 119.659 119.914 -0.112 0.000 3.193 66 V HA 1.080 5.202 4.120 0.003 0.000 0.320 66 V C -0.717 175.610 176.094 0.388 0.000 1.112 66 V CA -1.453 60.892 62.300 0.075 0.000 1.026 66 V CB 1.441 33.218 31.823 -0.077 0.000 1.128 66 V HN 1.093 nan 8.190 nan 0.000 0.452 67 Y N -1.120 119.341 120.300 0.268 0.000 2.558 67 Y HA 0.900 5.452 4.550 0.003 0.000 0.333 67 Y C -0.779 175.228 175.900 0.177 0.000 1.125 67 Y CA -1.145 57.062 58.100 0.179 0.000 1.039 67 Y CB 0.941 39.476 38.460 0.124 0.000 1.331 67 Y HN 1.136 nan 8.280 nan 0.000 0.456 68 A N 2.567 125.651 122.820 0.439 0.000 2.330 68 A HA 0.772 5.094 4.320 0.003 0.000 0.313 68 A C -1.589 176.279 177.584 0.473 0.000 1.124 68 A CA -0.890 51.403 52.037 0.428 0.000 0.774 68 A CB 1.184 20.433 19.000 0.415 0.000 1.198 68 A HN 0.764 nan 8.150 nan 0.000 0.465 69 V N 3.614 123.742 119.914 0.357 0.000 2.407 69 V HA 0.152 4.273 4.120 0.003 0.000 0.278 69 V C 1.309 177.416 176.094 0.022 0.000 1.037 69 V CA -0.117 62.289 62.300 0.176 0.000 0.900 69 V CB 0.783 32.697 31.823 0.151 0.000 0.983 69 V HN 1.145 nan 8.190 nan 0.000 0.459 70 N N 4.302 122.825 118.700 -0.296 0.000 2.073 70 N HA 0.039 4.780 4.740 0.003 0.000 0.190 70 N C 1.039 176.416 175.510 -0.220 0.000 1.075 70 N CA 0.836 53.547 53.050 -0.564 0.000 0.866 70 N CB 0.183 38.030 38.487 -1.066 0.000 1.051 70 N HN 0.574 nan 8.380 nan 0.000 0.437 71 R N -1.156 119.236 120.500 -0.179 0.000 2.698 71 R HA 0.216 4.558 4.340 0.003 0.000 0.422 71 R C -0.168 176.105 176.300 -0.046 0.000 1.073 71 R CA 0.362 56.413 56.100 -0.082 0.000 1.054 71 R CB 1.270 31.525 30.300 -0.075 0.000 1.373 71 R HN 0.612 nan 8.270 nan 0.000 0.593 72 G N 1.347 110.123 108.800 -0.041 0.000 2.159 72 G HA2 -0.331 3.630 3.960 0.003 0.000 0.256 72 G HA3 -0.331 3.630 3.960 0.003 0.000 0.256 72 G C 0.654 175.536 174.900 -0.031 0.000 0.977 72 G CA 0.548 45.637 45.100 -0.018 0.000 0.652 72 G HN 0.387 nan 8.290 nan 0.000 0.531 73 K N -0.797 119.572 120.400 -0.051 0.000 2.521 73 K HA 0.609 4.931 4.320 0.003 0.000 0.213 73 K C 0.580 177.163 176.600 -0.028 0.000 1.223 73 K CA 0.606 56.871 56.287 -0.037 0.000 1.013 73 K CB 1.451 33.931 32.500 -0.034 0.000 1.017 73 K HN 0.784 nan 8.250 nan 0.000 0.591 74 A N 1.403 124.171 122.820 -0.086 0.000 2.539 74 A HA 0.797 5.119 4.320 0.003 0.000 0.296 74 A C -1.731 175.808 177.584 -0.075 0.000 1.073 74 A CA -0.621 51.358 52.037 -0.096 0.000 0.700 74 A CB 1.559 20.416 19.000 -0.239 0.000 1.296 74 A HN 0.177 nan 8.150 nan 0.000 0.405 75 I N 0.598 121.208 120.570 0.067 0.000 2.715 75 I HA 0.602 4.774 4.170 0.003 0.000 0.288 75 I C -0.702 175.454 176.117 0.065 0.000 1.371 75 I CA -0.396 60.995 61.300 0.151 0.000 1.056 75 I CB 1.630 39.698 38.000 0.113 0.000 1.339 75 I HN 1.001 nan 8.210 nan 0.000 0.425 76 A N 5.966 128.847 122.820 0.101 0.000 2.304 76 A HA 0.932 5.254 4.320 0.003 0.000 0.323 76 A C -0.724 176.620 177.584 -0.400 0.000 1.195 76 A CA -0.268 51.581 52.037 -0.314 0.000 0.826 76 A CB 1.378 20.162 19.000 -0.360 0.000 1.184 76 A HN 0.934 nan 8.150 nan 0.000 0.496 77 A N 2.189 124.623 122.820 -0.642 0.000 2.330 77 A HA 0.823 5.144 4.320 0.003 0.000 0.313 77 A C -0.933 176.351 177.584 -0.500 0.000 1.124 77 A CA -0.369 51.462 52.037 -0.343 0.000 0.774 77 A CB 0.390 19.251 19.000 -0.231 0.000 1.198 77 A HN 0.680 nan 8.150 nan 0.000 0.465 78 F N 0.482 120.545 119.950 0.187 0.000 2.594 78 F HA 0.709 5.238 4.527 0.003 0.000 0.335 78 F C 0.899 176.749 175.800 0.083 0.000 1.058 78 F CA -0.689 57.362 58.000 0.085 0.000 0.981 78 F CB 2.155 41.146 39.000 -0.015 0.000 1.289 78 F HN 0.482 nan 8.300 nan 0.000 0.490 79 R N 1.084 121.711 120.500 0.211 0.000 2.687 79 R HA 0.355 4.696 4.340 0.003 0.000 0.264 79 R C -1.691 174.612 176.300 0.004 0.000 1.715 79 R CA -0.362 55.756 56.100 0.029 0.000 1.633 79 R CB 1.367 31.692 30.300 0.042 0.000 1.353 79 R HN 0.369 nan 8.270 nan 0.000 0.653 80 V N 2.280 122.166 119.914 -0.047 0.000 2.540 80 V HA -0.010 4.112 4.120 0.003 0.000 0.297 80 V C 0.980 177.027 176.094 -0.078 0.000 1.024 80 V CA 0.559 62.806 62.300 -0.089 0.000 1.105 80 V CB 1.422 33.142 31.823 -0.172 0.000 0.938 80 V HN 0.423 nan 8.190 nan 0.000 0.482 81 V N 2.965 122.846 119.914 -0.055 0.000 3.382 81 V HA 0.318 4.439 4.120 0.003 0.000 0.296 81 V C 0.123 176.196 176.094 -0.036 0.000 1.529 81 V CA 0.283 62.559 62.300 -0.040 0.000 1.048 81 V CB 0.579 32.386 31.823 -0.027 0.000 0.878 81 V HN 0.984 nan 8.190 nan 0.000 0.442 82 D N -0.930 119.443 120.400 -0.045 0.000 2.946 82 D HA 0.160 4.801 4.640 0.003 0.000 0.337 82 D C -1.610 174.657 176.300 -0.054 0.000 1.332 82 D CA -0.336 53.639 54.000 -0.041 0.000 0.935 82 D CB 1.861 42.640 40.800 -0.035 0.000 1.440 82 D HN 0.010 nan 8.370 nan 0.000 0.540 83 D N 1.167 121.536 120.400 -0.051 0.000 2.371 83 D HA 0.088 4.730 4.640 0.003 0.000 0.256 83 D C 1.533 177.788 176.300 -0.075 0.000 1.193 83 D CA 0.061 54.025 54.000 -0.060 0.000 0.881 83 D CB 0.623 41.393 40.800 -0.050 0.000 1.143 83 D HN 0.309 nan 8.370 nan 0.000 0.473 84 L N 3.624 124.788 121.223 -0.098 0.000 2.261 84 L HA -0.174 4.167 4.340 0.003 0.000 0.216 84 L C 2.167 178.975 176.870 -0.103 0.000 1.114 84 L CA 0.946 55.717 54.840 -0.115 0.000 0.777 84 L CB -0.225 41.740 42.059 -0.157 0.000 0.910 84 L HN 0.489 nan 8.230 nan 0.000 0.440 85 K N 0.109 120.452 120.400 -0.096 0.000 2.280 85 K HA -0.146 4.176 4.320 0.003 0.000 0.202 85 K C 1.810 178.362 176.600 -0.080 0.000 1.047 85 K CA 0.904 57.132 56.287 -0.098 0.000 0.942 85 K CB -0.039 32.405 32.500 -0.094 0.000 0.739 85 K HN 0.407 nan 8.250 nan 0.000 0.457 86 R N 0.446 120.907 120.500 -0.065 0.000 2.323 86 R HA 0.044 4.386 4.340 0.003 0.000 0.198 86 R C 0.807 177.080 176.300 -0.045 0.000 0.988 86 R CA 0.354 56.424 56.100 -0.050 0.000 1.041 86 R CB 0.071 30.347 30.300 -0.041 0.000 0.926 86 R HN 0.223 nan 8.270 nan 0.000 0.476 87 G N 1.528 110.295 108.800 -0.054 0.000 2.828 87 G HA2 -0.231 3.731 3.960 0.003 0.000 0.463 87 G HA3 -0.231 3.731 3.960 0.003 0.000 0.463 87 G C -0.537 174.348 174.900 -0.025 0.000 1.394 87 G CA -0.332 44.744 45.100 -0.041 0.000 0.862 87 G HN 0.254 nan 8.290 nan 0.000 0.540 88 L N -3.076 118.147 121.223 0.001 0.000 2.409 88 L HA 0.842 5.183 4.340 0.003 0.000 0.255 88 L C -0.809 176.083 176.870 0.037 0.000 1.027 88 L CA -1.488 53.364 54.840 0.021 0.000 0.834 88 L CB 2.098 44.181 42.059 0.040 0.000 1.426 88 L HN 0.414 nan 8.230 nan 0.000 0.411 89 N N 1.923 120.642 118.700 0.031 0.000 2.527 89 N HA 0.612 5.353 4.740 0.003 0.000 0.236 89 N C -1.153 174.358 175.510 0.002 0.000 0.999 89 N CA -0.049 53.012 53.050 0.017 0.000 0.935 89 N CB 1.029 39.517 38.487 0.001 0.000 1.132 89 N HN 0.501 nan 8.380 nan 0.000 0.511 90 L N 1.068 122.288 121.223 -0.004 0.000 2.325 90 L HA 0.611 4.952 4.340 0.003 0.000 0.278 90 L C -0.108 176.663 176.870 -0.164 0.000 1.023 90 L CA -1.124 53.681 54.840 -0.058 0.000 0.811 90 L CB 1.959 44.021 42.059 0.004 0.000 1.249 90 L HN 0.053 nan 8.230 nan 0.000 0.431 91 V N 4.757 124.522 119.914 -0.249 0.000 2.487 91 V HA 0.671 4.792 4.120 0.003 0.000 0.298 91 V C -0.525 175.366 176.094 -0.338 0.000 1.028 91 V CA -0.443 61.643 62.300 -0.357 0.000 0.860 91 V CB 2.066 33.572 31.823 -0.528 0.000 0.991 91 V HN 0.500 nan 8.190 nan 0.000 0.427 92 V N 4.300 124.025 119.914 -0.314 0.000 2.769 92 V HA 1.100 5.221 4.120 0.003 0.000 0.312 92 V C -0.140 175.954 176.094 -0.000 0.000 1.061 92 V CA 0.014 62.193 62.300 -0.201 0.000 0.931 92 V CB 1.182 32.793 31.823 -0.354 0.000 1.010 92 V HN 1.642 nan 8.190 nan 0.000 0.433 93 A N 2.588 125.537 122.820 0.215 0.000 2.567 93 A HA 0.960 5.282 4.320 0.003 0.000 0.289 93 A C -1.042 176.823 177.584 0.469 0.000 1.177 93 A CA -0.357 51.864 52.037 0.306 0.000 0.694 93 A CB 1.680 20.838 19.000 0.263 0.000 1.292 93 A HN 1.941 nan 8.150 nan 0.000 0.425 94 H N -1.727 117.533 119.070 0.317 0.000 2.569 94 H HA 0.717 5.275 4.556 0.003 0.000 0.357 94 H C -0.113 175.330 175.328 0.192 0.000 1.153 94 H CA -0.468 55.764 56.048 0.306 0.000 1.193 94 H CB 0.960 30.892 29.762 0.283 0.000 1.602 94 H HN 0.639 nan 8.280 nan 0.000 0.523 95 I N -1.005 119.704 120.570 0.232 0.000 4.025 95 I HA 0.230 4.402 4.170 0.003 0.000 0.336 95 I C -0.598 175.593 176.117 0.123 0.000 1.390 95 I CA -0.552 60.787 61.300 0.066 0.000 1.099 95 I CB 0.088 38.073 38.000 -0.026 0.000 1.049 95 I HN 0.485 nan 8.210 nan 0.000 0.394 96 D N 1.389 121.970 120.400 0.302 0.000 2.225 96 D HA 0.443 5.085 4.640 0.003 0.000 0.249 96 D C -0.564 175.931 176.300 0.325 0.000 1.052 96 D CA -0.267 53.886 54.000 0.255 0.000 0.909 96 D CB 2.090 43.062 40.800 0.288 0.000 1.186 96 D HN 0.046 nan 8.370 nan 0.000 0.431 97 S N 0.709 116.556 115.700 0.244 0.000 2.569 97 S HA 0.523 4.995 4.470 0.003 0.000 0.280 97 S C -2.718 172.059 174.600 0.295 0.000 1.111 97 S CA -1.140 57.178 58.200 0.196 0.000 0.887 97 S CB 1.945 65.123 63.200 -0.037 0.000 1.095 97 S HN 0.357 nan 8.310 nan 0.000 0.476 98 P HA 0.142 nan 4.420 nan 0.000 0.264 98 P C -0.167 177.345 177.300 0.354 0.000 1.179 98 P CA 0.302 63.521 63.100 0.199 0.000 0.763 98 P CB 0.354 32.026 31.700 -0.048 0.000 0.806 99 R N 1.840 122.466 120.500 0.210 0.000 3.217 99 R HA 0.677 5.019 4.340 0.003 0.000 0.261 99 R C -1.527 174.617 176.300 -0.259 0.000 1.028 99 R CA -0.977 55.117 56.100 -0.010 0.000 0.895 99 R CB 0.756 31.126 30.300 0.116 0.000 1.487 99 R HN 0.160 nan 8.270 nan 0.000 0.419 100 L N 0.854 121.941 121.223 -0.227 0.000 2.408 100 L HA 0.526 4.868 4.340 0.003 0.000 0.268 100 L C -1.474 175.385 176.870 -0.018 0.000 0.986 100 L CA -1.131 53.627 54.840 -0.137 0.000 0.820 100 L CB 2.334 44.283 42.059 -0.183 0.000 1.303 100 L HN 0.519 nan 8.230 nan 0.000 0.411 101 D N 1.874 122.300 120.400 0.044 0.000 2.256 101 D HA 0.381 5.023 4.640 0.003 0.000 0.246 101 D C -0.420 175.981 176.300 0.168 0.000 1.042 101 D CA -0.297 53.729 54.000 0.043 0.000 0.841 101 D CB 1.874 42.670 40.800 -0.007 0.000 1.223 101 D HN 0.009 nan 8.370 nan 0.000 0.470 102 F N 1.634 121.509 119.950 -0.125 0.000 2.572 102 F HA 0.062 4.591 4.527 0.003 0.000 0.370 102 F C 1.636 177.388 175.800 -0.081 0.000 1.103 102 F CA 0.057 57.970 58.000 -0.145 0.000 1.286 102 F CB 0.355 39.209 39.000 -0.244 0.000 1.105 102 F HN -0.050 nan 8.300 nan 0.000 0.583 103 K N 4.940 125.377 120.400 0.062 0.000 2.149 103 K HA 0.090 4.411 4.320 0.003 0.000 0.245 103 K C -1.500 175.129 176.600 0.048 0.000 1.024 103 K CA -1.178 55.137 56.287 0.046 0.000 0.899 103 K CB 0.059 32.572 32.500 0.022 0.000 1.038 103 K HN 0.241 nan 8.250 nan 0.000 0.496 104 P HA -0.136 nan 4.420 nan 0.000 0.215 104 P C -0.344 177.012 177.300 0.093 0.000 1.153 104 P CA 1.402 64.550 63.100 0.080 0.000 0.853 104 P CB 0.249 31.983 31.700 0.056 0.000 0.788 105 N N -0.862 117.861 118.700 0.038 0.000 2.976 105 N HA 0.136 4.877 4.740 0.003 0.000 0.255 105 N C -1.813 173.652 175.510 -0.074 0.000 1.312 105 N CA -1.283 51.779 53.050 0.019 0.000 0.897 105 N CB 0.687 39.191 38.487 0.028 0.000 1.184 105 N HN 0.258 nan 8.380 nan 0.000 0.497 106 P HA -0.054 nan 4.420 nan 0.000 0.222 106 P C 0.486 177.634 177.300 -0.253 0.000 1.153 106 P CA 0.405 63.332 63.100 -0.288 0.000 0.798 106 P CB 1.215 32.588 31.700 -0.544 0.000 0.796 107 L N 1.908 122.979 121.223 -0.254 0.000 2.315 107 L HA 0.334 4.676 4.340 0.003 0.000 0.283 107 L C 0.452 177.222 176.870 -0.166 0.000 1.089 107 L CA -0.524 54.168 54.840 -0.248 0.000 0.833 107 L CB 0.126 42.094 42.059 -0.151 0.000 1.170 107 L HN -0.061 nan 8.230 nan 0.000 0.442 108 I N 1.128 121.580 120.570 -0.197 0.000 3.174 108 I HA 0.604 4.775 4.170 0.003 0.000 0.313 108 I C -1.247 174.787 176.117 -0.138 0.000 1.155 108 I CA -0.855 60.368 61.300 -0.128 0.000 0.977 108 I CB 2.464 40.401 38.000 -0.104 0.000 1.248 108 I HN 0.508 nan 8.210 nan 0.000 0.453 109 E N 1.778 121.923 120.200 -0.093 0.000 2.248 109 E HA 0.479 4.831 4.350 0.003 0.000 0.267 109 E C -1.979 174.584 176.600 -0.061 0.000 0.877 109 E CA -0.500 55.851 56.400 -0.083 0.000 0.759 109 E CB 1.952 31.614 29.700 -0.063 0.000 1.182 109 E HN 0.717 nan 8.360 nan 0.000 0.418 110 D N 2.585 122.950 120.400 -0.057 0.000 2.990 110 D HA 0.147 4.789 4.640 0.003 0.000 0.227 110 D C -1.057 175.223 176.300 -0.034 0.000 1.249 110 D CA -0.123 53.852 54.000 -0.041 0.000 0.891 110 D CB 1.015 41.791 40.800 -0.040 0.000 1.647 110 D HN 0.469 nan 8.370 nan 0.000 0.530 111 E N 2.534 122.718 120.200 -0.026 0.000 2.328 111 E HA -0.243 4.108 4.350 0.003 0.000 0.233 111 E C -0.231 176.356 176.600 -0.022 0.000 1.219 111 E CA 0.833 57.221 56.400 -0.021 0.000 0.717 111 E CB -1.005 28.684 29.700 -0.018 0.000 1.210 111 E HN 0.632 nan 8.360 nan 0.000 0.381 112 Q N -2.603 117.182 119.800 -0.025 0.000 2.494 112 Q HA -0.179 4.162 4.340 0.003 0.000 0.266 112 Q C -0.251 175.731 176.000 -0.031 0.000 1.053 112 Q CA 1.377 57.165 55.803 -0.025 0.000 1.029 112 Q CB -1.341 27.386 28.738 -0.019 0.000 1.423 112 Q HN 0.635 nan 8.270 nan 0.000 0.516 113 I N -0.135 120.411 120.570 -0.041 0.000 2.447 113 I HA 0.615 4.787 4.170 0.003 0.000 0.287 113 I C 0.240 176.305 176.117 -0.085 0.000 1.023 113 I CA -1.044 60.226 61.300 -0.051 0.000 1.083 113 I CB 1.770 39.746 38.000 -0.040 0.000 1.245 113 I HN 0.167 nan 8.210 nan 0.000 0.434 114 A N 7.918 130.673 122.820 -0.109 0.000 2.440 114 A HA 0.695 5.017 4.320 0.003 0.000 0.251 114 A C -0.560 176.863 177.584 -0.269 0.000 1.089 114 A CA 0.248 52.171 52.037 -0.191 0.000 0.779 114 A CB 0.250 19.131 19.000 -0.198 0.000 1.022 114 A HN 0.699 nan 8.150 nan 0.000 0.492 115 L N 1.150 122.161 121.223 -0.353 0.000 2.393 115 L HA 0.548 4.890 4.340 0.003 0.000 0.260 115 L C -1.152 175.391 176.870 -0.544 0.000 1.002 115 L CA -0.346 54.277 54.840 -0.362 0.000 0.818 115 L CB 2.274 44.222 42.059 -0.185 0.000 1.369 115 L HN 0.711 nan 8.230 nan 0.000 0.412 116 F N 1.487 121.252 119.950 -0.308 0.000 2.375 116 F HA 0.395 4.924 4.527 0.002 0.000 0.361 116 F C 0.222 175.739 175.800 -0.473 0.000 1.117 116 F CA -0.843 56.797 58.000 -0.599 0.000 1.037 116 F CB 1.384 39.769 39.000 -1.026 0.000 1.192 116 F HN 0.216 nan 8.300 nan 0.000 0.452 117 K N 2.387 122.661 120.400 -0.210 0.000 2.298 117 K HA 0.391 4.713 4.320 0.003 0.000 0.280 117 K C 0.301 176.821 176.600 -0.134 0.000 1.032 117 K CA -0.347 55.861 56.287 -0.132 0.000 0.958 117 K CB 1.222 33.666 32.500 -0.093 0.000 0.978 117 K HN 0.653 nan 8.250 nan 0.000 0.472 118 T N -1.507 113.021 114.554 -0.043 0.000 2.883 118 T HA 0.295 4.647 4.350 0.003 0.000 0.284 118 T C -0.889 173.860 174.700 0.082 0.000 1.041 118 T CA -0.797 61.323 62.100 0.032 0.000 1.007 118 T CB 1.622 70.525 68.868 0.059 0.000 1.220 118 T HN 0.615 nan 8.240 nan 0.000 0.552 119 H N 0.948 120.017 119.070 -0.001 0.000 3.018 119 H HA 0.302 4.860 4.556 0.003 0.000 0.334 119 H C -1.336 173.965 175.328 -0.045 0.000 0.983 119 H CA -1.058 54.966 56.048 -0.040 0.000 1.363 119 H CB 0.718 30.439 29.762 -0.068 0.000 1.668 119 H HN 0.816 nan 8.280 nan 0.000 0.513 120 Y N 3.897 124.249 120.300 0.087 0.000 2.480 120 Y HA 0.297 4.849 4.550 0.003 0.000 0.338 120 Y C -1.185 174.804 175.900 0.149 0.000 1.220 120 Y CA -0.696 57.406 58.100 0.003 0.000 1.430 120 Y CB 0.269 38.632 38.460 -0.161 0.000 1.311 120 Y HN 0.511 nan 8.280 nan 0.000 0.575 121 Y N 3.778 124.116 120.300 0.064 0.000 2.341 121 Y HA 0.588 5.140 4.550 0.003 0.000 0.338 121 Y C 0.386 176.334 175.900 0.079 0.000 0.965 121 Y CA -0.170 57.938 58.100 0.012 0.000 1.108 121 Y CB 0.990 39.437 38.460 -0.023 0.000 1.180 121 Y HN 1.269 nan 8.280 nan 0.000 0.458 122 G N 3.156 111.670 108.800 -0.477 0.000 2.741 122 G HA2 -0.144 3.818 3.960 0.003 0.000 0.222 122 G HA3 -0.144 3.818 3.960 0.003 0.000 0.222 122 G C 0.250 175.164 174.900 0.024 0.000 1.364 122 G CA -0.437 44.468 45.100 -0.326 0.000 0.866 122 G HN 1.518 nan 8.290 nan 0.000 0.555 123 G N 0.331 109.160 108.800 0.049 0.000 3.458 123 G HA2 0.592 4.554 3.960 0.003 0.000 0.256 123 G HA3 0.592 4.554 3.960 0.003 0.000 0.256 123 G C 0.852 175.879 174.900 0.212 0.000 0.938 123 G CA 0.344 45.559 45.100 0.191 0.000 1.890 123 G HN 1.429 nan 8.290 nan 0.000 0.639 124 I N -2.975 117.639 120.570 0.073 0.000 2.882 124 I HA 0.325 4.497 4.170 0.003 0.000 0.286 124 I C 1.101 177.232 176.117 0.023 0.000 1.139 124 I CA -0.570 60.799 61.300 0.115 0.000 1.379 124 I CB 1.070 39.014 38.000 -0.093 0.000 1.410 124 I HN -0.031 nan 8.210 nan 0.000 0.594 125 K N 1.729 122.180 120.400 0.085 0.000 2.243 125 K HA -0.040 4.281 4.320 0.003 0.000 0.201 125 K C 1.033 177.382 176.600 -0.419 0.000 1.051 125 K CA 1.044 57.167 56.287 -0.273 0.000 0.970 125 K CB 0.061 32.119 32.500 -0.737 0.000 0.755 125 K HN 0.813 nan 8.250 nan 0.000 0.465 126 K N -1.618 118.651 120.400 -0.219 0.000 5.156 126 K HA -0.281 4.040 4.320 0.003 0.000 0.459 126 K C 1.608 178.088 176.600 -0.201 0.000 0.348 126 K CA 1.282 57.463 56.287 -0.177 0.000 1.969 126 K CB -1.655 30.707 32.500 -0.231 0.000 0.562 126 K HN 0.223 nan 8.250 nan 0.000 0.599 127 Y N -0.421 119.544 120.300 -0.557 0.000 2.574 127 Y HA 0.039 4.591 4.550 0.003 0.000 0.294 127 Y C 1.896 177.615 175.900 -0.302 0.000 1.142 127 Y CA 1.094 58.669 58.100 -0.875 0.000 1.314 127 Y CB -0.521 37.019 38.460 -1.532 0.000 0.991 127 Y HN 0.236 nan 8.280 nan 0.000 0.555 128 H N -0.536 118.332 119.070 -0.336 0.000 2.389 128 H HA -0.109 4.449 4.556 0.004 0.000 0.299 128 H C 0.519 175.697 175.328 -0.249 0.000 1.081 128 H CA 1.203 57.102 56.048 -0.249 0.000 1.345 128 H CB -0.536 29.010 29.762 -0.360 0.000 1.393 128 H HN 0.572 nan 8.280 nan 0.000 0.520 129 W N 1.018 122.335 121.300 0.029 0.000 3.292 129 W HA 0.211 4.872 4.660 0.002 0.000 0.263 129 W C 0.155 176.707 176.519 0.055 0.000 1.318 129 W CA -0.067 57.295 57.345 0.028 0.000 1.663 129 W CB -0.447 29.015 29.460 0.003 0.000 1.114 129 W HN -0.087 nan 8.180 nan 0.000 0.706 130 L N 0.580 121.921 121.223 0.197 0.000 2.307 130 L HA 0.286 4.628 4.340 0.003 0.000 0.282 130 L C 1.123 178.080 176.870 0.146 0.000 1.051 130 L CA -0.724 54.228 54.840 0.186 0.000 0.804 130 L CB 1.171 43.358 42.059 0.213 0.000 1.197 130 L HN -0.182 nan 8.230 nan 0.000 0.431 131 S N 3.029 118.810 115.700 0.136 0.000 3.608 131 S HA -0.152 4.320 4.470 0.003 0.000 0.382 131 S C -0.382 174.282 174.600 0.107 0.000 0.945 131 S CA 0.501 58.767 58.200 0.111 0.000 1.256 131 S CB -1.257 62.004 63.200 0.101 0.000 0.913 131 S HN 0.459 nan 8.310 nan 0.000 0.518 132 I N 1.878 122.514 120.570 0.111 0.000 2.644 132 I HA 0.336 4.508 4.170 0.003 0.000 0.291 132 I C -2.311 173.866 176.117 0.101 0.000 1.180 132 I CA -2.244 59.134 61.300 0.130 0.000 1.040 132 I CB 2.592 40.641 38.000 0.081 0.000 1.255 132 I HN -0.073 nan 8.210 nan 0.000 0.422 133 P HA 0.124 nan 4.420 nan 0.000 0.267 133 P C -1.373 175.934 177.300 0.012 0.000 1.205 133 P CA -0.089 63.069 63.100 0.098 0.000 0.765 133 P CB 0.707 32.485 31.700 0.131 0.000 0.828 134 L N 2.762 124.035 121.223 0.084 0.000 2.319 134 L HA 0.520 4.862 4.340 0.003 0.000 0.267 134 L C 0.724 177.693 176.870 0.165 0.000 1.011 134 L CA -0.737 54.153 54.840 0.083 0.000 0.818 134 L CB 1.110 43.276 42.059 0.178 0.000 1.316 134 L HN 0.418 nan 8.230 nan 0.000 0.432 135 E N 1.062 121.307 120.200 0.076 0.000 2.238 135 E HA 0.562 4.913 4.350 0.003 0.000 0.267 135 E C -0.993 175.529 176.600 -0.129 0.000 0.887 135 E CA -0.613 55.803 56.400 0.026 0.000 0.769 135 E CB 2.981 32.669 29.700 -0.019 0.000 1.187 135 E HN 0.372 nan 8.360 nan 0.000 0.416 136 I N 2.903 123.306 120.570 -0.279 0.000 2.385 136 I HA 0.282 4.453 4.170 0.003 0.000 0.294 136 I C -0.399 175.325 176.117 -0.654 0.000 0.988 136 I CA -0.454 60.550 61.300 -0.494 0.000 1.265 136 I CB 0.711 38.338 38.000 -0.620 0.000 1.388 136 I HN 0.360 nan 8.210 nan 0.000 0.480 137 H N 3.825 122.694 119.070 -0.336 0.000 2.954 137 H HA 0.662 5.219 4.556 0.003 0.000 0.361 137 H C -0.107 174.992 175.328 -0.383 0.000 1.122 137 H CA -0.445 55.424 56.048 -0.298 0.000 1.217 137 H CB 2.092 31.788 29.762 -0.109 0.000 1.776 137 H HN 0.827 nan 8.280 nan 0.000 0.533 138 G N 0.420 109.033 108.800 -0.312 0.000 2.455 138 G HA2 0.333 4.295 3.960 0.003 0.000 0.223 138 G HA3 0.333 4.295 3.960 0.003 0.000 0.223 138 G C -1.797 172.897 174.900 -0.344 0.000 1.226 138 G CA 0.236 45.157 45.100 -0.299 0.000 0.948 138 G HN 0.627 nan 8.290 nan 0.000 0.478 139 V N -0.275 119.454 119.914 -0.308 0.000 3.147 139 V HA 0.812 4.933 4.120 0.003 0.000 0.299 139 V C -1.637 174.244 176.094 -0.356 0.000 1.302 139 V CA -0.718 61.364 62.300 -0.362 0.000 1.015 139 V CB 1.865 33.486 31.823 -0.337 0.000 1.086 139 V HN 0.966 nan 8.190 nan 0.000 0.437 140 L N 4.935 125.872 121.223 -0.477 0.000 2.422 140 L HA 0.662 5.004 4.340 0.003 0.000 0.264 140 L C -1.517 175.053 176.870 -0.500 0.000 0.984 140 L CA -0.377 54.246 54.840 -0.361 0.000 0.819 140 L CB 2.331 44.183 42.059 -0.346 0.000 1.330 140 L HN 0.552 nan 8.230 nan 0.000 0.410 141 F N 1.571 121.461 119.950 -0.099 0.000 2.458 141 F HA 0.480 5.008 4.527 0.003 0.000 0.336 141 F C 0.541 176.301 175.800 -0.068 0.000 1.114 141 F CA -0.849 57.109 58.000 -0.070 0.000 0.987 141 F CB 1.515 40.485 39.000 -0.050 0.000 1.130 141 F HN 0.264 nan 8.300 nan 0.000 0.458 142 K N 1.030 121.484 120.400 0.090 0.000 2.132 142 K HA 0.045 4.367 4.320 0.003 0.000 0.240 142 K C 0.928 177.568 176.600 0.067 0.000 1.036 142 K CA -0.374 55.938 56.287 0.041 0.000 0.888 142 K CB 0.468 32.980 32.500 0.021 0.000 1.071 142 K HN 0.523 nan 8.250 nan 0.000 0.502 143 N N 1.707 120.429 118.700 0.037 0.000 2.453 143 N HA -0.143 4.598 4.740 0.003 0.000 0.183 143 N C 0.392 175.921 175.510 0.031 0.000 1.041 143 N CA 0.987 54.056 53.050 0.032 0.000 0.900 143 N CB 0.036 38.535 38.487 0.020 0.000 0.961 143 N HN 0.505 nan 8.380 nan 0.000 0.443 144 D N -1.446 118.975 120.400 0.036 0.000 2.325 144 D HA 0.148 4.790 4.640 0.003 0.000 0.225 144 D C 1.193 177.522 176.300 0.048 0.000 1.096 144 D CA 0.577 54.597 54.000 0.033 0.000 0.844 144 D CB -0.422 40.395 40.800 0.028 0.000 0.925 144 D HN 0.200 nan 8.370 nan 0.000 0.513 145 G N -0.379 108.465 108.800 0.074 0.000 2.199 145 G HA2 -0.289 3.673 3.960 0.003 0.000 0.254 145 G HA3 -0.289 3.673 3.960 0.003 0.000 0.254 145 G C 0.504 175.518 174.900 0.190 0.000 0.982 145 G CA 0.328 45.493 45.100 0.109 0.000 0.632 145 G HN 0.451 nan 8.290 nan 0.000 0.529 146 T N 1.571 116.201 114.554 0.126 0.000 2.829 146 T HA 0.375 4.726 4.350 0.003 0.000 0.293 146 T C 0.423 175.158 174.700 0.059 0.000 0.970 146 T CA 0.715 62.867 62.100 0.087 0.000 1.168 146 T CB 1.118 70.008 68.868 0.036 0.000 0.911 146 T HN 0.515 nan 8.240 nan 0.000 0.535 147 E N 3.669 123.874 120.200 0.008 0.000 2.331 147 E HA 0.370 4.722 4.350 0.003 0.000 0.272 147 E C -0.731 175.698 176.600 -0.286 0.000 1.036 147 E CA -0.445 55.766 56.400 -0.316 0.000 0.864 147 E CB 0.534 30.108 29.700 -0.209 0.000 1.035 147 E HN 0.547 nan 8.360 nan 0.000 0.408 148 I N 3.740 124.055 120.570 -0.425 0.000 2.500 148 I HA 0.204 4.375 4.170 0.003 0.000 0.286 148 I C -0.267 175.653 176.117 -0.328 0.000 1.063 148 I CA -0.624 60.513 61.300 -0.273 0.000 1.062 148 I CB 1.921 39.789 38.000 -0.220 0.000 1.223 148 I HN 0.573 nan 8.210 nan 0.000 0.435 149 E N 5.674 125.744 120.200 -0.217 0.000 2.343 149 E HA 0.489 4.841 4.350 0.003 0.000 0.269 149 E C -1.010 175.385 176.600 -0.341 0.000 1.047 149 E CA -0.550 55.701 56.400 -0.247 0.000 0.874 149 E CB 1.449 31.109 29.700 -0.066 0.000 1.033 149 E HN 0.292 nan 8.360 nan 0.000 0.409 150 I N 3.780 124.008 120.570 -0.570 0.000 2.499 150 I HA 0.239 4.411 4.170 0.003 0.000 0.288 150 I C -0.898 174.759 176.117 -0.767 0.000 1.048 150 I CA -0.502 60.444 61.300 -0.591 0.000 1.062 150 I CB 1.384 39.019 38.000 -0.608 0.000 1.238 150 I HN 0.576 nan 8.210 nan 0.000 0.426 151 H N 7.197 126.233 119.070 -0.057 0.000 2.852 151 H HA 0.474 5.031 4.556 0.003 0.000 0.274 151 H C -0.725 174.565 175.328 -0.064 0.000 1.321 151 H CA -0.157 55.862 56.048 -0.048 0.000 1.582 151 H CB 1.735 31.572 29.762 0.125 0.000 1.699 151 H HN 0.399 nan 8.280 nan 0.000 0.546 152 I N 0.345 120.870 120.570 -0.075 0.000 2.406 152 I HA 0.410 4.582 4.170 0.003 0.000 0.290 152 I C 1.041 177.203 176.117 0.075 0.000 0.999 152 I CA -0.323 61.031 61.300 0.089 0.000 1.124 152 I CB 2.079 40.233 38.000 0.257 0.000 1.289 152 I HN 0.747 nan 8.210 nan 0.000 0.441 153 G N 3.754 112.599 108.800 0.076 0.000 2.213 153 G HA2 -0.257 3.705 3.960 0.003 0.000 0.226 153 G HA3 -0.257 3.705 3.960 0.003 0.000 0.226 153 G C 0.681 175.609 174.900 0.047 0.000 0.992 153 G CA 0.268 45.400 45.100 0.053 0.000 0.632 153 G HN 0.607 nan 8.290 nan 0.000 0.511 154 D N 0.780 121.214 120.400 0.056 0.000 2.077 154 D HA 0.026 4.668 4.640 0.003 0.000 0.193 154 D C 1.472 177.812 176.300 0.067 0.000 0.989 154 D CA 1.295 55.361 54.000 0.110 0.000 0.831 154 D CB 0.028 40.927 40.800 0.165 0.000 0.979 154 D HN 0.596 nan 8.370 nan 0.000 0.449 155 K N 0.075 120.506 120.400 0.051 0.000 2.090 155 K HA 0.240 4.562 4.320 0.003 0.000 0.249 155 K C -1.690 174.923 176.600 0.022 0.000 0.995 155 K CA -1.377 54.928 56.287 0.030 0.000 0.914 155 K CB 1.221 33.737 32.500 0.026 0.000 1.057 155 K HN -0.031 nan 8.250 nan 0.000 0.462 156 P HA -0.206 nan 4.420 nan 0.000 0.223 156 P C 0.504 177.805 177.300 0.001 0.000 1.151 156 P CA 1.269 64.373 63.100 0.006 0.000 0.787 156 P CB 0.318 32.020 31.700 0.004 0.000 0.788 157 E N 1.427 121.630 120.200 0.004 0.000 2.072 157 E HA -0.093 4.259 4.350 0.003 0.000 0.190 157 E C 0.475 177.074 176.600 -0.003 0.000 0.982 157 E CA 0.706 57.106 56.400 0.000 0.000 0.803 157 E CB -1.098 28.604 29.700 0.003 0.000 0.755 157 E HN 0.344 nan 8.360 nan 0.000 0.453 158 D N 2.582 122.985 120.400 0.005 0.000 2.358 158 D HA 0.198 4.840 4.640 0.003 0.000 0.244 158 D C -1.734 174.546 176.300 -0.032 0.000 1.163 158 D CA -1.667 52.334 54.000 0.002 0.000 0.945 158 D CB 0.302 41.124 40.800 0.037 0.000 1.152 158 D HN 0.001 nan 8.370 nan 0.000 0.451 159 P HA 0.192 nan 4.420 nan 0.000 0.289 159 P C -0.204 176.947 177.300 -0.249 0.000 1.299 159 P CA -0.451 62.544 63.100 -0.175 0.000 0.766 159 P CB 0.922 32.474 31.700 -0.247 0.000 1.226 160 V N -4.147 115.560 119.914 -0.345 0.000 3.164 160 V HA 0.719 4.840 4.120 0.003 0.000 0.313 160 V C -0.710 175.029 176.094 -0.591 0.000 1.188 160 V CA -0.832 61.298 62.300 -0.283 0.000 1.058 160 V CB 1.273 33.062 31.823 -0.056 0.000 1.110 160 V HN 0.337 nan 8.190 nan 0.000 0.453 161 F N -1.088 118.900 119.950 0.063 0.000 2.679 161 F HA 0.949 5.478 4.527 0.003 0.000 0.341 161 F C 0.337 176.188 175.800 0.086 0.000 1.095 161 F CA -0.405 57.653 58.000 0.096 0.000 1.004 161 F CB 2.270 41.357 39.000 0.144 0.000 1.388 161 F HN 0.811 nan 8.300 nan 0.000 0.505 162 T N 0.363 115.095 114.554 0.298 0.000 2.802 162 T HA 0.563 4.915 4.350 0.003 0.000 0.311 162 T C -1.255 173.558 174.700 0.189 0.000 1.405 162 T CA -0.614 61.605 62.100 0.199 0.000 1.016 162 T CB 1.820 70.766 68.868 0.130 0.000 1.352 162 T HN 0.404 nan 8.240 nan 0.000 0.498 163 I N 2.715 123.385 120.570 0.168 0.000 2.595 163 I HA 0.282 4.454 4.170 0.003 0.000 0.275 163 I C -2.438 173.761 176.117 0.137 0.000 1.092 163 I CA -2.257 59.134 61.300 0.152 0.000 1.145 163 I CB 1.775 39.882 38.000 0.177 0.000 1.276 163 I HN 0.288 nan 8.210 nan 0.000 0.497 164 P HA 0.015 nan 4.420 nan 0.000 0.266 164 P C -0.598 176.764 177.300 0.103 0.000 1.215 164 P CA 0.098 63.255 63.100 0.094 0.000 0.763 164 P CB 0.998 32.739 31.700 0.068 0.000 0.806 165 D N 2.887 123.358 120.400 0.119 0.000 2.341 165 D HA 0.112 4.754 4.640 0.003 0.000 0.245 165 D C -0.232 176.128 176.300 0.101 0.000 1.106 165 D CA -0.430 53.654 54.000 0.140 0.000 0.905 165 D CB 0.436 41.344 40.800 0.179 0.000 1.202 165 D HN 0.093 nan 8.370 nan 0.000 0.426 166 L N 3.722 125.000 121.223 0.090 0.000 2.499 166 L HA 0.135 4.477 4.340 0.003 0.000 0.273 166 L C -0.507 176.402 176.870 0.064 0.000 1.195 166 L CA -0.426 54.448 54.840 0.057 0.000 0.882 166 L CB -0.013 42.068 42.059 0.037 0.000 1.133 166 L HN 0.357 nan 8.230 nan 0.000 0.483 167 L N 6.209 127.458 121.223 0.043 0.000 2.514 167 L HA 0.276 4.618 4.340 0.003 0.000 0.280 167 L C -1.566 175.382 176.870 0.129 0.000 1.223 167 L CA -0.651 54.225 54.840 0.059 0.000 0.864 167 L CB -1.083 40.945 42.059 -0.052 0.000 1.118 167 L HN 0.549 nan 8.230 nan 0.000 0.494 168 P HA -0.216 nan 4.420 nan 0.000 0.218 168 P C 1.256 178.662 177.300 0.176 0.000 1.148 168 P CA 1.940 65.140 63.100 0.167 0.000 0.822 168 P CB -0.269 31.506 31.700 0.126 0.000 0.784 169 H N -0.891 118.183 119.070 0.008 0.000 2.422 169 H HA -0.051 4.506 4.556 0.003 0.000 0.298 169 H C 1.207 176.535 175.328 -0.000 0.000 1.098 169 H CA 0.527 56.577 56.048 0.004 0.000 1.315 169 H CB -0.085 29.680 29.762 0.004 0.000 1.382 169 H HN 0.126 nan 8.280 nan 0.000 0.523 170 L N 0.468 121.774 121.223 0.139 0.000 2.693 170 L HA 0.098 4.440 4.340 0.003 0.000 0.235 170 L C 0.410 177.302 176.870 0.035 0.000 1.127 170 L CA 0.240 55.118 54.840 0.064 0.000 0.914 170 L CB 0.451 42.533 42.059 0.038 0.000 1.193 170 L HN 0.089 nan 8.230 nan 0.000 0.502 171 D N 0.644 121.068 120.400 0.039 0.000 2.468 171 D HA 0.011 4.653 4.640 0.003 0.000 0.218 171 D C 0.986 177.284 176.300 -0.003 0.000 1.155 171 D CA 0.105 54.110 54.000 0.008 0.000 0.924 171 D CB 0.910 41.717 40.800 0.012 0.000 1.029 171 D HN 0.115 nan 8.370 nan 0.000 0.515 172 K N 2.223 122.616 120.400 -0.011 0.000 2.352 172 K HA 0.005 4.327 4.320 0.003 0.000 0.194 172 K C -0.039 176.546 176.600 -0.025 0.000 1.038 172 K CA -0.004 56.274 56.287 -0.014 0.000 1.023 172 K CB 0.477 32.972 32.500 -0.008 0.000 0.840 172 K HN 0.065 nan 8.250 nan 0.000 0.519 173 E N 1.800 121.977 120.200 -0.038 0.000 2.070 173 E HA -0.006 4.346 4.350 0.003 0.000 0.282 173 E C -1.212 175.353 176.600 -0.058 0.000 1.104 173 E CA 0.109 56.480 56.400 -0.048 0.000 0.876 173 E CB 1.189 30.854 29.700 -0.059 0.000 1.055 173 E HN 0.109 nan 8.360 nan 0.000 0.401 174 D N 2.674 123.049 120.400 -0.042 0.000 2.994 174 D HA 0.200 4.842 4.640 0.003 0.000 0.240 174 D C -0.299 175.977 176.300 -0.041 0.000 1.195 174 D CA -0.122 53.854 54.000 -0.039 0.000 0.957 174 D CB -0.218 40.567 40.800 -0.025 0.000 1.105 174 D HN 0.465 nan 8.370 nan 0.000 0.477 175 A N 1.709 124.493 122.820 -0.060 0.000 2.280 175 A HA 0.412 4.733 4.320 0.003 0.000 0.268 175 A C 0.452 178.013 177.584 -0.038 0.000 1.111 175 A CA -0.628 51.377 52.037 -0.053 0.000 0.814 175 A CB 0.405 19.361 19.000 -0.074 0.000 1.093 175 A HN 0.505 nan 8.150 nan 0.000 0.498 176 K N -0.032 120.358 120.400 -0.016 0.000 2.118 176 K HA 0.369 4.690 4.320 0.003 0.000 0.264 176 K C 0.294 176.916 176.600 0.037 0.000 1.000 176 K CA -0.741 55.552 56.287 0.010 0.000 0.929 176 K CB 0.560 33.070 32.500 0.016 0.000 1.021 176 K HN 0.334 nan 8.250 nan 0.000 0.463 177 I N 1.671 122.289 120.570 0.080 0.000 2.236 177 I HA -0.288 3.884 4.170 0.003 0.000 0.249 177 I C 1.949 178.169 176.117 0.171 0.000 1.102 177 I CA 1.337 62.743 61.300 0.176 0.000 1.365 177 I CB -1.538 36.559 38.000 0.162 0.000 1.051 177 I HN 0.757 nan 8.210 nan 0.000 0.420 178 S N 0.234 115.993 115.700 0.100 0.000 2.374 178 S HA -0.146 4.326 4.470 0.003 0.000 0.227 178 S C 1.146 175.792 174.600 0.076 0.000 1.037 178 S CA 1.183 59.433 58.200 0.082 0.000 1.024 178 S CB -0.097 63.135 63.200 0.054 0.000 0.861 178 S HN 0.523 nan 8.310 nan 0.000 0.456 179 E N 0.200 120.428 120.200 0.047 0.000 3.751 179 E HA 0.443 4.795 4.350 0.003 0.000 0.281 179 E C 0.875 177.458 176.600 -0.027 0.000 1.086 179 E CA -0.449 55.958 56.400 0.011 0.000 1.579 179 E CB -0.037 29.654 29.700 -0.015 0.000 1.666 179 E HN 0.017 nan 8.360 nan 0.000 0.655 180 K N -0.702 119.621 120.400 -0.128 0.000 11.019 180 K HA -0.228 4.094 4.320 0.003 0.000 0.526 180 K C -0.407 175.939 176.600 -0.423 0.000 0.390 180 K CA 1.947 58.019 56.287 -0.359 0.000 1.933 180 K CB -1.966 30.219 32.500 -0.525 0.000 0.774 180 K HN 0.363 nan 8.250 nan 0.000 1.230 181 F N 2.719 122.692 119.950 0.039 0.000 2.390 181 F HA 0.396 4.925 4.527 0.003 0.000 0.361 181 F C 0.380 176.193 175.800 0.023 0.000 1.124 181 F CA -0.353 57.674 58.000 0.046 0.000 1.149 181 F CB 1.297 40.346 39.000 0.082 0.000 1.160 181 F HN -0.055 nan 8.300 nan 0.000 0.501 182 K N 1.575 122.065 120.400 0.150 0.000 2.182 182 K HA 0.382 4.704 4.320 0.003 0.000 0.262 182 K C 1.098 177.753 176.600 0.092 0.000 0.957 182 K CA -0.582 55.761 56.287 0.095 0.000 0.842 182 K CB 1.914 34.444 32.500 0.049 0.000 1.099 182 K HN 0.761 nan 8.250 nan 0.000 0.438 183 G N 1.814 110.667 108.800 0.089 0.000 2.440 183 G HA2 -0.251 3.711 3.960 0.003 0.000 0.218 183 G HA3 -0.251 3.711 3.960 0.003 0.000 0.218 183 G C 1.042 175.972 174.900 0.050 0.000 1.154 183 G CA 0.583 45.748 45.100 0.108 0.000 0.767 183 G HN 0.606 nan 8.290 nan 0.000 0.552 184 E N 0.950 121.161 120.200 0.019 0.000 2.273 184 E HA -0.103 4.249 4.350 0.003 0.000 0.198 184 E C 1.665 178.273 176.600 0.012 0.000 1.002 184 E CA 0.616 57.015 56.400 -0.003 0.000 0.828 184 E CB -0.097 29.600 29.700 -0.006 0.000 0.747 184 E HN 0.385 nan 8.360 nan 0.000 0.491 185 N N -0.133 118.589 118.700 0.036 0.000 2.280 185 N HA 0.073 4.815 4.740 0.003 0.000 0.192 185 N C 0.709 176.257 175.510 0.064 0.000 1.109 185 N CA 0.078 53.155 53.050 0.045 0.000 0.855 185 N CB 0.517 39.039 38.487 0.059 0.000 0.974 185 N HN 0.137 nan 8.380 nan 0.000 0.482 189 I N 1.635 122.314 120.570 0.182 0.000 2.436 189 I HA 0.201 4.373 4.170 0.003 0.000 0.289 189 I C 1.284 177.500 176.117 0.165 0.000 1.083 189 I CA 0.255 61.616 61.300 0.100 0.000 1.372 189 I CB 1.688 39.740 38.000 0.087 0.000 1.408 189 I HN 0.913 nan 8.210 nan 0.000 0.516 190 A N 5.372 128.141 122.820 -0.085 0.000 1.975 190 A HA 0.466 4.788 4.320 0.003 0.000 0.215 190 A C 1.055 178.654 177.584 0.027 0.000 1.170 190 A CA 1.001 52.956 52.037 -0.136 0.000 0.656 190 A CB -0.011 18.480 19.000 -0.848 0.000 0.821 190 A HN 0.856 nan 8.150 nan 0.000 0.449 191 G N -3.182 105.601 108.800 -0.029 0.000 2.356 191 G HA2 0.423 4.384 3.960 0.003 0.000 0.294 191 G HA3 0.423 4.384 3.960 0.003 0.000 0.294 191 G C -0.051 174.837 174.900 -0.020 0.000 1.423 191 G CA 0.783 45.882 45.100 -0.001 0.000 0.806 191 G HN 0.648 nan 8.290 nan 0.000 0.527 192 T N -2.267 112.281 114.554 -0.010 0.000 3.046 192 T HA 0.318 4.670 4.350 0.003 0.000 0.270 192 T C 0.756 175.450 174.700 -0.010 0.000 0.920 192 T CA 0.085 62.177 62.100 -0.013 0.000 0.874 192 T CB 0.277 69.140 68.868 -0.010 0.000 1.214 192 T HN 0.999 nan 8.240 nan 0.000 0.536 193 I N 5.166 125.733 120.570 -0.005 0.000 2.416 193 I HA 0.452 4.624 4.170 0.003 0.000 0.288 193 I C -2.687 173.428 176.117 -0.002 0.000 1.051 193 I CA -2.388 58.911 61.300 -0.002 0.000 1.375 193 I CB 1.610 39.611 38.000 0.002 0.000 1.407 193 I HN -0.007 nan 8.210 nan 0.000 0.516 194 P HA 0.198 nan 4.420 nan 0.000 0.282 194 P C -0.752 176.548 177.300 0.001 0.000 1.249 194 P CA -0.726 62.372 63.100 -0.003 0.000 0.806 194 P CB 1.634 33.331 31.700 -0.005 0.000 0.984 195 L N 2.132 123.357 121.223 0.002 0.000 2.363 195 L HA 0.108 4.450 4.340 0.003 0.000 0.286 195 L C 0.820 177.692 176.870 0.004 0.000 1.106 195 L CA -0.247 54.596 54.840 0.005 0.000 0.859 195 L CB 0.279 42.343 42.059 0.008 0.000 1.223 195 L HN 0.489 nan 8.230 nan 0.000 0.446 196 S N 3.337 119.039 115.700 0.003 0.000 2.593 196 S HA 0.255 4.727 4.470 0.003 0.000 0.300 196 S C 1.095 175.697 174.600 0.003 0.000 1.267 196 S CA 1.022 59.224 58.200 0.002 0.000 1.065 196 S CB 0.335 63.536 63.200 0.002 0.000 0.807 196 S HN 1.076 nan 8.310 nan 0.000 0.499 197 G N 4.318 113.119 108.800 0.002 0.000 2.475 197 G HA2 -0.176 3.785 3.960 0.003 0.000 0.209 197 G HA3 -0.176 3.785 3.960 0.003 0.000 0.209 197 G C -0.114 174.787 174.900 0.003 0.000 1.127 197 G CA -0.064 45.038 45.100 0.003 0.000 0.681 197 G HN 0.676 nan 8.290 nan 0.000 0.517 198 E N 2.090 122.291 120.200 0.003 0.000 2.417 198 E HA 0.268 4.620 4.350 0.003 0.000 0.261 198 E C 1.318 177.919 176.600 0.001 0.000 1.000 198 E CA 0.755 57.157 56.400 0.003 0.000 0.919 198 E CB 0.830 30.532 29.700 0.004 0.000 0.955 198 E HN 0.861 nan 8.360 nan 0.000 0.455 199 E N 2.039 122.239 120.200 0.001 0.000 2.498 199 E HA 0.129 4.481 4.350 0.003 0.000 0.203 199 E C -0.028 176.572 176.600 -0.001 0.000 1.013 199 E CA -0.226 56.174 56.400 -0.000 0.000 0.927 199 E CB 0.486 30.186 29.700 0.000 0.000 1.012 199 E HN -0.098 nan 8.360 nan 0.000 0.482 200 K N 1.668 122.068 120.400 -0.001 0.000 2.578 200 K HA 0.135 4.457 4.320 0.003 0.000 0.250 200 K C -1.144 175.453 176.600 -0.004 0.000 0.955 200 K CA -0.425 55.860 56.287 -0.002 0.000 0.825 200 K CB 0.994 33.494 32.500 0.000 0.000 1.151 200 K HN 0.095 nan 8.250 nan 0.000 0.432 201 E N 2.587 122.782 120.200 -0.008 0.000 2.183 201 E HA -0.306 4.046 4.350 0.003 0.000 0.196 201 E C 0.290 176.884 176.600 -0.010 0.000 1.364 201 E CA 0.518 56.910 56.400 -0.013 0.000 0.700 201 E CB -0.967 28.724 29.700 -0.015 0.000 1.106 201 E HN 0.690 nan 8.360 nan 0.000 0.347 202 A N 0.219 123.034 122.820 -0.009 0.000 2.019 202 A HA -0.139 4.182 4.320 0.003 0.000 0.219 202 A C 2.099 179.679 177.584 -0.007 0.000 1.164 202 A CA 1.585 53.619 52.037 -0.005 0.000 0.644 202 A CB 0.129 19.127 19.000 -0.004 0.000 0.805 202 A HN 0.277 nan 8.150 nan 0.000 0.449 203 V N -0.083 119.822 119.914 -0.016 0.000 2.346 203 V HA -0.191 3.931 4.120 0.003 0.000 0.244 203 V C 2.443 178.521 176.094 -0.027 0.000 1.037 203 V CA 2.074 64.362 62.300 -0.021 0.000 1.029 203 V CB -0.614 31.190 31.823 -0.032 0.000 0.663 203 V HN 0.667 nan 8.190 nan 0.000 0.454 204 K N 0.272 120.650 120.400 -0.038 0.000 2.009 204 K HA -0.229 4.093 4.320 0.003 0.000 0.210 204 K C 2.213 178.810 176.600 -0.004 0.000 1.049 204 K CA 2.245 58.505 56.287 -0.044 0.000 0.929 204 K CB -0.467 32.006 32.500 -0.046 0.000 0.714 204 K HN 0.470 nan 8.250 nan 0.000 0.440 205 T N 0.973 115.531 114.554 0.006 0.000 2.685 205 T HA -0.213 4.138 4.350 0.003 0.000 0.268 205 T C 1.619 176.337 174.700 0.030 0.000 1.034 205 T CA 1.936 64.049 62.100 0.022 0.000 1.149 205 T CB -0.538 68.340 68.868 0.015 0.000 0.860 205 T HN 0.418 nan 8.240 nan 0.000 0.449 206 N N 0.506 119.218 118.700 0.021 0.000 2.084 206 N HA -0.095 4.647 4.740 0.003 0.000 0.190 206 N C 1.742 177.281 175.510 0.048 0.000 1.030 206 N CA 1.151 54.218 53.050 0.028 0.000 0.849 206 N CB -0.493 38.005 38.487 0.017 0.000 1.012 206 N HN 0.171 nan 8.380 nan 0.000 0.423 207 V N 0.912 120.854 119.914 0.046 0.000 2.287 207 V HA -0.222 3.900 4.120 0.003 0.000 0.248 207 V C 2.346 178.521 176.094 0.135 0.000 1.053 207 V CA 1.440 63.791 62.300 0.086 0.000 1.027 207 V CB -0.607 31.236 31.823 0.033 0.000 0.646 207 V HN 0.381 nan 8.190 nan 0.000 0.447 208 L N -0.321 120.972 121.223 0.116 0.000 2.079 208 L HA -0.247 4.095 4.340 0.003 0.000 0.210 208 L C 2.571 179.508 176.870 0.112 0.000 1.081 208 L CA 2.038 56.962 54.840 0.141 0.000 0.752 208 L CB -0.504 41.622 42.059 0.112 0.000 0.896 208 L HN 0.360 nan 8.230 nan 0.000 0.433 209 K N 0.757 121.206 120.400 0.081 0.000 2.025 209 K HA -0.146 4.176 4.320 0.003 0.000 0.207 209 K C 2.055 178.694 176.600 0.066 0.000 1.049 209 K CA 1.190 57.513 56.287 0.061 0.000 0.933 209 K CB -0.046 32.480 32.500 0.043 0.000 0.714 209 K HN 0.163 nan 8.250 nan 0.000 0.438 210 I N 1.156 121.775 120.570 0.081 0.000 2.163 210 I HA -0.317 3.854 4.170 0.003 0.000 0.243 210 I C 2.217 178.399 176.117 0.107 0.000 1.085 210 I CA 1.236 62.586 61.300 0.083 0.000 1.347 210 I CB -0.263 37.801 38.000 0.107 0.000 1.044 210 I HN 0.207 nan 8.210 nan 0.000 0.408 211 L N 0.510 121.839 121.223 0.178 0.000 2.079 211 L HA -0.263 4.079 4.340 0.003 0.000 0.210 211 L C 2.459 179.436 176.870 0.178 0.000 1.081 211 L CA 1.519 56.510 54.840 0.252 0.000 0.752 211 L CB -0.715 41.519 42.059 0.292 0.000 0.896 211 L HN 0.446 nan 8.230 nan 0.000 0.433 212 N N -0.131 118.632 118.700 0.105 0.000 2.250 212 N HA -0.096 4.646 4.740 0.003 0.000 0.181 212 N C 0.577 176.103 175.510 0.026 0.000 1.017 212 N CA 0.418 53.505 53.050 0.062 0.000 0.866 212 N CB 0.334 38.850 38.487 0.048 0.000 0.985 212 N HN 0.435 nan 8.380 nan 0.000 0.429 216 G N 2.067 110.906 108.800 0.064 0.000 2.168 216 G HA2 -0.336 3.626 3.960 0.003 0.000 0.257 216 G HA3 -0.336 3.626 3.960 0.003 0.000 0.257 216 G C 0.339 175.255 174.900 0.027 0.000 0.997 216 G CA 0.603 45.722 45.100 0.033 0.000 0.708 216 G HN 0.640 nan 8.290 nan 0.000 0.520 217 I N -2.285 118.306 120.570 0.035 0.000 2.834 217 I HA 0.854 5.026 4.170 0.003 0.000 0.305 217 I C 0.363 176.459 176.117 -0.036 0.000 1.008 217 I CA -0.406 60.870 61.300 -0.039 0.000 1.273 217 I CB 1.831 39.744 38.000 -0.144 0.000 1.432 217 I HN 0.103 nan 8.210 nan 0.000 0.557 218 T N 0.603 115.116 114.554 -0.069 0.000 2.924 218 T HA 0.188 4.540 4.350 0.003 0.000 0.291 218 T C 0.685 175.360 174.700 -0.042 0.000 1.045 218 T CA -0.452 61.634 62.100 -0.023 0.000 1.015 218 T CB 1.702 70.570 68.868 -0.001 0.000 1.103 218 T HN 0.890 nan 8.240 nan 0.000 0.496 219 E N 1.170 121.409 120.200 0.066 0.000 2.130 219 E HA -0.203 4.149 4.350 0.003 0.000 0.196 219 E C 1.537 178.246 176.600 0.182 0.000 0.998 219 E CA 1.668 58.186 56.400 0.196 0.000 0.806 219 E CB 0.011 29.835 29.700 0.206 0.000 0.738 219 E HN 0.783 nan 8.360 nan 0.000 0.459 220 E N -0.060 120.194 120.200 0.091 0.000 2.409 220 E HA -0.182 4.170 4.350 0.003 0.000 0.198 220 E C 0.874 177.506 176.600 0.053 0.000 1.024 220 E CA 0.971 57.421 56.400 0.082 0.000 0.861 220 E CB 0.102 29.834 29.700 0.053 0.000 0.788 220 E HN 0.275 nan 8.360 nan 0.000 0.521 221 D N -0.363 120.017 120.400 -0.033 0.000 2.312 221 D HA -0.099 4.543 4.640 0.003 0.000 0.211 221 D C 1.103 177.341 176.300 -0.103 0.000 0.964 221 D CA 0.557 54.498 54.000 -0.098 0.000 0.877 221 D CB -0.196 40.483 40.800 -0.201 0.000 0.924 221 D HN 0.300 nan 8.370 nan 0.000 0.515 222 F N 0.355 120.332 119.950 0.044 0.000 2.234 222 F HA -0.162 4.367 4.527 0.003 0.000 0.299 222 F C 2.334 178.161 175.800 0.045 0.000 1.087 222 F CA 0.272 58.300 58.000 0.047 0.000 1.340 222 F CB -0.229 38.823 39.000 0.087 0.000 1.031 222 F HN -0.149 nan 8.300 nan 0.000 0.500 223 V N -0.276 119.767 119.914 0.215 0.000 2.214 223 V HA -0.297 3.825 4.120 0.003 0.000 0.245 223 V C 1.670 177.826 176.094 0.104 0.000 1.047 223 V CA 1.970 64.350 62.300 0.134 0.000 0.998 223 V CB -1.196 30.684 31.823 0.094 0.000 0.633 223 V HN 0.409 nan 8.190 nan 0.000 0.446 224 S N 0.394 116.150 115.700 0.094 0.000 3.864 224 S HA 0.490 4.962 4.470 0.003 0.000 0.202 224 S C 0.177 174.884 174.600 0.177 0.000 1.402 224 S CA 0.208 58.472 58.200 0.107 0.000 1.072 224 S CB -0.511 62.748 63.200 0.098 0.000 1.383 224 S HN 0.792 nan 8.310 nan 0.000 0.458 225 G N 0.287 109.167 108.800 0.132 0.000 2.677 225 G HA2 0.569 4.531 3.960 0.003 0.000 0.291 225 G HA3 0.569 4.531 3.960 0.003 0.000 0.291 225 G C -1.868 173.064 174.900 0.053 0.000 1.435 225 G CA -0.848 44.309 45.100 0.095 0.000 0.826 225 G HN 0.304 nan 8.290 nan 0.000 0.491 226 E N 0.455 120.643 120.200 -0.020 0.000 2.373 226 E HA 0.324 4.676 4.350 0.003 0.000 0.251 226 E C -0.713 175.780 176.600 -0.178 0.000 0.923 226 E CA -0.576 55.782 56.400 -0.070 0.000 0.798 226 E CB 1.667 31.331 29.700 -0.059 0.000 1.303 226 E HN 0.234 nan 8.360 nan 0.000 0.412 227 I N 2.424 122.844 120.570 -0.250 0.000 2.412 227 I HA 0.339 4.510 4.170 0.003 0.000 0.296 227 I C 0.124 175.979 176.117 -0.437 0.000 0.987 227 I CA -0.599 60.388 61.300 -0.522 0.000 1.180 227 I CB 1.549 38.852 38.000 -1.161 0.000 1.340 227 I HN 0.469 nan 8.210 nan 0.000 0.455 228 E N 4.655 124.623 120.200 -0.387 0.000 2.199 228 E HA 0.471 4.822 4.350 0.003 0.000 0.265 228 E C -1.195 175.285 176.600 -0.199 0.000 0.882 228 E CA -0.748 55.517 56.400 -0.224 0.000 0.759 228 E CB 3.074 32.693 29.700 -0.135 0.000 1.148 228 E HN 0.220 nan 8.360 nan 0.000 0.412 229 V N 3.387 123.237 119.914 -0.107 0.000 2.432 229 V HA 0.317 4.439 4.120 0.003 0.000 0.275 229 V C -0.050 176.085 176.094 0.067 0.000 1.043 229 V CA -0.440 61.846 62.300 -0.024 0.000 0.925 229 V CB 1.385 33.253 31.823 0.076 0.000 0.985 229 V HN 0.418 nan 8.190 nan 0.000 0.466 230 V N 6.756 126.694 119.914 0.040 0.000 3.007 230 V HA 0.535 4.657 4.120 0.003 0.000 0.311 230 V C -2.363 173.576 176.094 -0.258 0.000 1.120 230 V CA -2.018 60.220 62.300 -0.104 0.000 0.980 230 V CB 3.429 35.160 31.823 -0.153 0.000 1.033 230 V HN 0.738 nan 8.190 nan 0.000 0.429 231 P HA 0.087 nan 4.420 nan 0.000 0.268 231 P C -0.095 176.898 177.300 -0.513 0.000 1.204 231 P CA 0.059 62.669 63.100 -0.817 0.000 0.768 231 P CB 1.089 31.992 31.700 -1.328 0.000 0.842 232 A N 3.771 126.380 122.820 -0.352 0.000 2.276 232 A HA 0.142 4.463 4.320 0.003 0.000 0.212 232 A C 0.705 178.401 177.584 0.186 0.000 1.230 232 A CA -0.365 51.656 52.037 -0.026 0.000 0.844 232 A CB -1.121 17.912 19.000 0.053 0.000 0.860 232 A HN 0.531 nan 8.150 nan 0.000 0.486 233 F N 0.521 120.467 119.950 -0.007 0.000 2.456 233 F HA 0.282 4.811 4.527 0.002 0.000 0.358 233 F C 0.843 176.707 175.800 0.107 0.000 1.095 233 F CA -0.584 57.441 58.000 0.040 0.000 1.216 233 F CB 0.895 39.952 39.000 0.094 0.000 1.125 233 F HN -0.023 nan 8.300 nan 0.000 0.549 234 S N 3.180 119.052 115.700 0.286 0.000 2.608 234 S HA 0.387 4.859 4.470 0.003 0.000 0.291 234 S C -2.359 172.366 174.600 0.209 0.000 1.146 234 S CA -1.400 56.908 58.200 0.181 0.000 1.043 234 S CB 1.483 64.740 63.200 0.095 0.000 1.037 234 S HN 0.288 nan 8.310 nan 0.000 0.520 235 P HA 0.221 nan 4.420 nan 0.000 0.265 235 P C -0.604 176.748 177.300 0.086 0.000 1.193 235 P CA 0.084 63.212 63.100 0.047 0.000 0.765 235 P CB 0.426 32.072 31.700 -0.090 0.000 0.823 236 R N 1.850 122.424 120.500 0.123 0.000 2.707 236 R HA 0.308 4.650 4.340 0.003 0.000 0.272 236 R C -0.225 176.143 176.300 0.113 0.000 1.011 236 R CA -0.869 55.310 56.100 0.132 0.000 0.893 236 R CB 1.307 31.725 30.300 0.197 0.000 1.233 236 R HN 0.502 nan 8.270 nan 0.000 0.464 237 E N 0.776 121.030 120.200 0.090 0.000 2.404 237 E HA 0.283 4.635 4.350 0.003 0.000 0.261 237 E C -0.418 176.239 176.600 0.096 0.000 1.074 237 E CA -0.157 56.293 56.400 0.083 0.000 0.917 237 E CB 0.965 30.702 29.700 0.063 0.000 0.965 237 E HN 0.103 nan 8.360 nan 0.000 0.433 238 V N 1.175 121.142 119.914 0.087 0.000 2.789 238 V HA 0.685 4.807 4.120 0.003 0.000 0.311 238 V C 0.284 176.412 176.094 0.056 0.000 1.073 238 V CA -0.071 62.284 62.300 0.093 0.000 0.921 238 V CB 1.433 33.329 31.823 0.120 0.000 1.009 238 V HN 1.004 nan 8.190 nan 0.000 0.426 242 R N 0.655 121.113 120.500 -0.070 0.000 3.387 242 R HA -0.207 4.135 4.340 0.003 0.000 0.254 242 R C 0.849 177.137 176.300 -0.020 0.000 1.006 242 R CA 1.133 57.218 56.100 -0.025 0.000 0.677 242 R CB -2.693 27.601 30.300 -0.011 0.000 1.063 242 R HN 0.511 nan 8.270 nan 0.000 0.453 243 S N -1.257 114.409 115.700 -0.056 0.000 2.524 243 S HA 0.180 4.652 4.470 0.003 0.000 0.216 243 S C 0.804 175.531 174.600 0.211 0.000 0.987 243 S CA -0.222 57.980 58.200 0.002 0.000 0.909 243 S CB 0.441 63.503 63.200 -0.230 0.000 0.781 243 S HN 0.335 nan 8.310 nan 0.000 0.521 244 L N 0.993 122.293 121.223 0.127 0.000 2.313 244 L HA 0.645 4.986 4.340 0.003 0.000 0.268 244 L C -0.602 176.331 176.870 0.105 0.000 1.010 244 L CA -1.114 53.803 54.840 0.128 0.000 0.814 244 L CB 1.678 43.793 42.059 0.093 0.000 1.304 244 L HN 0.113 nan 8.230 nan 0.000 0.441 245 I N 0.736 121.355 120.570 0.082 0.000 2.418 245 I HA 0.417 4.588 4.170 0.003 0.000 0.287 245 I C 0.161 176.240 176.117 -0.063 0.000 1.008 245 I CA -0.328 61.008 61.300 0.058 0.000 1.104 245 I CB 1.862 39.944 38.000 0.138 0.000 1.264 245 I HN 0.607 nan 8.210 nan 0.000 0.438 246 G N 4.740 113.427 108.800 -0.189 0.000 2.372 246 G HA2 0.818 4.779 3.960 0.003 0.000 0.323 246 G HA3 0.818 4.779 3.960 0.003 0.000 0.323 246 G C -0.882 173.513 174.900 -0.841 0.000 1.152 246 G CA -0.325 44.328 45.100 -0.745 0.000 0.906 246 G HN 0.817 nan 8.290 nan 0.000 0.460 247 A N 1.716 124.073 122.820 -0.771 0.000 2.597 247 A HA 0.589 4.911 4.320 0.003 0.000 0.292 247 A C -1.698 175.825 177.584 -0.102 0.000 1.057 247 A CA -0.786 51.076 52.037 -0.291 0.000 0.674 247 A CB 0.727 19.642 19.000 -0.140 0.000 1.278 247 A HN 1.294 nan 8.150 nan 0.000 0.416 248 Y N 1.100 121.388 120.300 -0.019 0.000 2.309 248 Y HA 0.457 5.008 4.550 0.002 0.000 0.327 248 Y C 1.238 177.130 175.900 -0.013 0.000 1.172 248 Y CA 0.956 59.058 58.100 0.004 0.000 1.280 248 Y CB 1.115 39.577 38.460 0.003 0.000 1.234 248 Y HN 2.304 nan 8.280 nan 0.000 0.512 249 G N 4.286 112.492 108.800 -0.990 0.000 2.143 249 G HA2 -0.330 3.632 3.960 0.003 0.000 0.248 249 G HA3 -0.330 3.632 3.960 0.003 0.000 0.248 249 G C 0.812 175.533 174.900 -0.299 0.000 0.991 249 G CA 0.585 45.198 45.100 -0.812 0.000 0.689 249 G HN 0.737 nan 8.290 nan 0.000 0.522 250 Q N -0.301 119.403 119.800 -0.160 0.000 2.364 250 Q HA -0.067 4.275 4.340 0.003 0.000 0.209 250 Q C 1.008 177.013 176.000 0.008 0.000 0.977 250 Q CA 0.727 56.528 55.803 -0.004 0.000 0.885 250 Q CB 0.032 28.795 28.738 0.041 0.000 0.941 250 Q HN 0.589 nan 8.270 nan 0.000 0.464 251 D N 0.933 121.327 120.400 -0.011 0.000 2.380 251 D HA -0.079 4.562 4.640 0.003 0.000 0.270 251 D C -0.238 176.030 176.300 -0.053 0.000 1.363 251 D CA 0.722 54.756 54.000 0.057 0.000 1.057 251 D CB 0.061 40.969 40.800 0.180 0.000 1.096 251 D HN 0.139 nan 8.370 nan 0.000 0.524 252 D N 1.582 121.942 120.400 -0.066 0.000 2.603 252 D HA -0.215 4.427 4.640 0.003 0.000 0.180 252 D C 1.232 177.483 176.300 -0.082 0.000 0.972 252 D CA 0.986 54.884 54.000 -0.169 0.000 1.022 252 D CB -0.493 39.894 40.800 -0.689 0.000 1.079 252 D HN 0.505 nan 8.370 nan 0.000 0.455 253 R N 0.291 120.774 120.500 -0.029 0.000 2.236 253 R HA 0.191 4.533 4.340 0.003 0.000 0.208 253 R C 2.401 178.864 176.300 0.271 0.000 1.036 253 R CA 0.834 56.975 56.100 0.069 0.000 1.001 253 R CB 0.092 30.394 30.300 0.004 0.000 0.896 253 R HN 0.427 nan 8.270 nan 0.000 0.464 254 I N -0.170 120.547 120.570 0.245 0.000 2.617 254 I HA -0.233 3.939 4.170 0.003 0.000 0.256 254 I C 1.576 177.812 176.117 0.198 0.000 1.167 254 I CA 0.986 62.447 61.300 0.268 0.000 1.469 254 I CB 0.160 38.215 38.000 0.092 0.000 1.098 254 I HN 0.166 nan 8.210 nan 0.000 0.436 255 C N 0.507 119.918 119.300 0.186 0.000 2.512 255 C HA 0.205 4.666 4.460 0.003 0.000 0.276 255 C C 2.956 178.126 174.990 0.300 0.000 1.368 255 C CA 0.617 59.798 59.018 0.272 0.000 1.755 255 C CB -0.813 27.073 27.740 0.243 0.000 2.008 255 C HN 0.641 nan 8.230 nan 0.000 0.511 256 A N -0.611 122.332 122.820 0.204 0.000 1.898 256 A HA -0.180 4.141 4.320 0.003 0.000 0.216 256 A C 1.942 179.590 177.584 0.107 0.000 1.181 256 A CA 1.447 53.550 52.037 0.110 0.000 0.620 256 A CB -0.830 18.029 19.000 -0.236 0.000 0.819 256 A HN 0.610 nan 8.150 nan 0.000 0.442 257 Y N 1.851 122.169 120.300 0.030 0.000 2.163 257 Y HA -0.190 4.361 4.550 0.003 0.000 0.288 257 Y C 2.925 178.863 175.900 0.064 0.000 1.136 257 Y CA 2.354 60.387 58.100 -0.112 0.000 1.147 257 Y CB -0.684 37.794 38.460 0.029 0.000 0.987 257 Y HN 0.452 nan 8.280 nan 0.000 0.509 258 T N -1.580 113.106 114.554 0.219 0.000 2.788 258 T HA -0.175 4.177 4.350 0.003 0.000 0.268 258 T C 2.074 176.968 174.700 0.324 0.000 1.044 258 T CA 1.240 63.504 62.100 0.272 0.000 1.139 258 T CB -0.971 68.027 68.868 0.217 0.000 0.867 258 T HN 0.333 nan 8.240 nan 0.000 0.454 259 A N 1.273 124.303 122.820 0.351 0.000 1.929 259 A HA 0.270 4.592 4.320 0.003 0.000 0.216 259 A C 2.388 180.038 177.584 0.111 0.000 1.176 259 A CA 0.900 53.078 52.037 0.235 0.000 0.628 259 A CB -0.848 18.209 19.000 0.096 0.000 0.816 259 A HN 0.500 nan 8.150 nan 0.000 0.444 260 L N -0.824 120.455 121.223 0.092 0.000 2.012 260 L HA -0.187 4.154 4.340 0.003 0.000 0.210 260 L C 2.696 179.504 176.870 -0.103 0.000 1.073 260 L CA 1.445 56.276 54.840 -0.016 0.000 0.748 260 L CB -0.333 41.638 42.059 -0.147 0.000 0.891 260 L HN 0.309 nan 8.230 nan 0.000 0.431 261 R N -0.144 120.244 120.500 -0.187 0.000 2.120 261 R HA -0.105 4.237 4.340 0.003 0.000 0.234 261 R C 2.107 178.542 176.300 0.226 0.000 1.123 261 R CA 1.299 57.347 56.100 -0.086 0.000 0.975 261 R CB -0.848 29.320 30.300 -0.220 0.000 0.866 261 R HN 0.468 nan 8.270 nan 0.000 0.446 262 A N 1.203 124.183 122.820 0.268 0.000 1.873 262 A HA -0.124 4.198 4.320 0.003 0.000 0.215 262 A C 2.206 179.832 177.584 0.070 0.000 1.186 262 A CA 0.974 53.099 52.037 0.146 0.000 0.616 262 A CB -0.588 18.445 19.000 0.055 0.000 0.823 262 A HN 0.219 nan 8.150 nan 0.000 0.442 263 L N 0.113 121.364 121.223 0.046 0.000 2.013 263 L HA -0.181 4.161 4.340 0.003 0.000 0.212 263 L C 2.226 179.155 176.870 0.099 0.000 1.073 263 L CA 1.915 56.780 54.840 0.043 0.000 0.753 263 L CB -0.455 41.606 42.059 0.002 0.000 0.890 263 L HN 0.419 nan 8.230 nan 0.000 0.432 264 L N -0.887 120.389 121.223 0.090 0.000 2.201 264 L HA -0.088 4.253 4.340 0.003 0.000 0.212 264 L C 2.011 178.954 176.870 0.121 0.000 1.105 264 L CA 1.282 56.197 54.840 0.125 0.000 0.775 264 L CB -0.650 41.447 42.059 0.063 0.000 0.913 264 L HN 0.572 nan 8.230 nan 0.000 0.440 265 S N -1.497 114.272 115.700 0.116 0.000 2.578 265 S HA 0.402 4.874 4.470 0.003 0.000 0.231 265 S C 0.652 175.285 174.600 0.055 0.000 0.994 265 S CA -0.295 57.968 58.200 0.105 0.000 0.956 265 S CB 0.255 63.553 63.200 0.164 0.000 0.870 265 S HN 0.151 nan 8.310 nan 0.000 0.494 266 A N 2.054 124.895 122.820 0.036 0.000 2.322 266 A HA 0.593 4.915 4.320 0.003 0.000 0.269 266 A C 0.060 177.647 177.584 0.005 0.000 1.094 266 A CA -0.651 51.383 52.037 -0.005 0.000 0.807 266 A CB 0.202 19.192 19.000 -0.017 0.000 1.047 266 A HN 0.453 nan 8.150 nan 0.000 0.487 267 N N 2.000 120.693 118.700 -0.011 0.000 2.816 267 N HA 0.317 5.058 4.740 0.003 0.000 0.236 267 N C -2.870 172.632 175.510 -0.013 0.000 1.076 267 N CA -0.876 52.169 53.050 -0.007 0.000 0.902 267 N CB 0.888 39.369 38.487 -0.010 0.000 1.149 267 N HN 0.337 nan 8.380 nan 0.000 0.506 268 P HA 0.091 nan 4.420 nan 0.000 0.269 268 P C 0.536 177.828 177.300 -0.013 0.000 1.215 268 P CA 0.076 63.170 63.100 -0.010 0.000 0.780 268 P CB 1.476 33.174 31.700 -0.003 0.000 0.898 269 E N 0.469 120.660 120.200 -0.015 0.000 2.541 269 E HA 0.097 4.449 4.350 0.003 0.000 0.219 269 E C 0.087 176.678 176.600 -0.015 0.000 0.922 269 E CA -0.041 56.350 56.400 -0.015 0.000 1.095 269 E CB 0.455 30.145 29.700 -0.017 0.000 1.112 269 E HN 0.239 nan 8.360 nan 0.000 0.516 270 K N 0.078 120.470 120.400 -0.014 0.000 2.502 270 K HA 0.340 4.661 4.320 0.003 0.000 0.257 270 K C -1.048 175.547 176.600 -0.009 0.000 0.938 270 K CA -0.630 55.649 56.287 -0.014 0.000 0.819 270 K CB 1.992 34.485 32.500 -0.011 0.000 1.333 270 K HN -0.123 nan 8.250 nan 0.000 0.434 271 S N 2.565 118.257 115.700 -0.014 0.000 2.561 271 S HA 0.074 4.546 4.470 0.003 0.000 0.294 271 S C 0.323 174.939 174.600 0.026 0.000 1.294 271 S CA 0.027 58.225 58.200 -0.003 0.000 1.055 271 S CB -0.319 62.866 63.200 -0.025 0.000 0.819 271 S HN 0.479 nan 8.310 nan 0.000 0.503 272 I N -1.175 119.427 120.570 0.054 0.000 3.239 272 I HA 1.055 5.226 4.170 0.003 0.000 0.314 272 I C 0.069 176.262 176.117 0.126 0.000 1.126 272 I CA -1.090 60.248 61.300 0.064 0.000 0.973 272 I CB 2.191 40.207 38.000 0.026 0.000 1.252 272 I HN 0.687 nan 8.210 nan 0.000 0.463 273 G N 0.874 109.712 108.800 0.063 0.000 2.368 273 G HA2 0.535 4.497 3.960 0.003 0.000 0.293 273 G HA3 0.535 4.497 3.960 0.003 0.000 0.293 273 G C -2.123 172.657 174.900 -0.199 0.000 1.467 273 G CA -0.561 44.527 45.100 -0.020 0.000 0.804 273 G HN 0.646 nan 8.290 nan 0.000 0.535 274 V N 0.574 120.239 119.914 -0.415 0.000 2.686 274 V HA 0.616 4.738 4.120 0.003 0.000 0.306 274 V C -0.413 175.186 176.094 -0.824 0.000 1.065 274 V CA -0.574 61.385 62.300 -0.569 0.000 0.894 274 V CB 1.692 33.145 31.823 -0.616 0.000 1.004 274 V HN 0.702 nan 8.190 nan 0.000 0.424 275 I N 4.194 124.337 120.570 -0.712 0.000 2.474 275 I HA 0.537 4.708 4.170 0.003 0.000 0.294 275 I C -1.108 174.629 176.117 -0.634 0.000 1.005 275 I CA -0.316 60.575 61.300 -0.683 0.000 1.113 275 I CB 1.882 39.630 38.000 -0.421 0.000 1.289 275 I HN 0.451 nan 8.210 nan 0.000 0.436 276 F N 5.392 125.148 119.950 -0.323 0.000 2.403 276 F HA 0.506 5.034 4.527 0.003 0.000 0.355 276 F C -0.298 175.366 175.800 -0.227 0.000 1.119 276 F CA -0.726 57.175 58.000 -0.165 0.000 1.007 276 F CB 1.032 39.987 39.000 -0.074 0.000 1.194 276 F HN 0.217 nan 8.300 nan 0.000 0.443 277 F N 1.129 121.295 119.950 0.360 0.000 2.450 277 F HA 0.415 4.944 4.527 0.003 0.000 0.328 277 F C 0.121 176.066 175.800 0.243 0.000 1.068 277 F CA -0.718 57.452 58.000 0.283 0.000 1.007 277 F CB 1.226 40.395 39.000 0.283 0.000 1.251 277 F HN 0.357 nan 8.300 nan 0.000 0.492 278 D N -0.637 119.998 120.400 0.392 0.000 2.423 278 D HA 0.416 5.058 4.640 0.003 0.000 0.235 278 D C -0.484 175.958 176.300 0.237 0.000 1.011 278 D CA -0.516 53.636 54.000 0.254 0.000 0.963 278 D CB 1.524 42.405 40.800 0.136 0.000 1.349 278 D HN 0.343 nan 8.370 nan 0.000 0.508 279 K N -0.072 120.466 120.400 0.230 0.000 3.500 279 K HA -0.219 4.103 4.320 0.003 0.000 0.313 279 K C 0.974 177.649 176.600 0.126 0.000 1.338 279 K CA 1.466 57.885 56.287 0.220 0.000 0.963 279 K CB -1.724 30.858 32.500 0.137 0.000 1.267 279 K HN 0.624 nan 8.250 nan 0.000 0.448 280 E N 1.219 121.466 120.200 0.077 0.000 2.077 280 E HA -0.146 4.205 4.350 0.003 0.000 0.193 280 E C 1.206 177.737 176.600 -0.115 0.000 0.989 280 E CA 1.705 58.071 56.400 -0.057 0.000 0.800 280 E CB -0.114 29.421 29.700 -0.276 0.000 0.746 280 E HN 0.324 nan 8.360 nan 0.000 0.452 281 E N 0.051 120.167 120.200 -0.140 0.000 2.501 281 E HA -0.106 4.246 4.350 0.003 0.000 0.203 281 E C 1.144 177.604 176.600 -0.233 0.000 1.072 281 E CA 1.046 57.353 56.400 -0.154 0.000 0.885 281 E CB -0.105 29.522 29.700 -0.122 0.000 0.813 281 E HN 0.706 nan 8.360 nan 0.000 0.556 282 I N -5.759 114.707 120.570 -0.174 0.000 4.102 282 I HA 0.485 4.657 4.170 0.003 0.000 0.325 282 I C 1.107 177.199 176.117 -0.042 0.000 1.471 282 I CA 0.160 61.362 61.300 -0.163 0.000 1.133 282 I CB 1.092 38.971 38.000 -0.201 0.000 1.184 282 I HN -0.066 nan 8.210 nan 0.000 0.451 283 G N 0.271 109.074 108.800 0.004 0.000 2.231 283 G HA2 -0.217 3.744 3.960 0.003 0.000 0.206 283 G HA3 -0.217 3.744 3.960 0.003 0.000 0.206 283 G C 0.630 175.575 174.900 0.076 0.000 0.996 283 G CA -0.108 45.031 45.100 0.065 0.000 0.645 283 G HN 0.644 nan 8.290 nan 0.000 0.498 284 S N 0.538 116.248 115.700 0.017 0.000 3.808 284 S HA -0.121 4.351 4.470 0.003 0.000 0.312 284 S C -0.238 174.278 174.600 -0.141 0.000 1.134 284 S CA 0.967 59.126 58.200 -0.069 0.000 0.884 284 S CB -1.221 61.877 63.200 -0.170 0.000 0.918 284 S HN 0.843 nan 8.310 nan 0.000 0.523 285 D N 0.948 121.312 120.400 -0.060 0.000 2.175 285 D HA 0.640 5.282 4.640 0.003 0.000 0.248 285 D C 0.735 177.021 176.300 -0.023 0.000 1.047 285 D CA 1.010 54.974 54.000 -0.059 0.000 0.883 285 D CB 1.725 42.505 40.800 -0.032 0.000 1.180 285 D HN 0.663 nan 8.370 nan 0.000 0.438 286 G N 1.727 110.511 108.800 -0.027 0.000 2.354 286 G HA2 -0.198 3.764 3.960 0.003 0.000 0.582 286 G HA3 -0.198 3.764 3.960 0.003 0.000 0.582 286 G C 0.585 175.489 174.900 0.006 0.000 1.316 286 G CA -0.722 44.375 45.100 -0.004 0.000 0.995 286 G HN 0.362 nan 8.290 nan 0.000 0.573 287 N N -0.544 118.162 118.700 0.009 0.000 2.104 287 N HA -0.097 4.645 4.740 0.003 0.000 0.190 287 N C 1.708 177.242 175.510 0.040 0.000 1.024 287 N CA 2.076 55.136 53.050 0.016 0.000 0.853 287 N CB -0.214 38.268 38.487 -0.009 0.000 1.008 287 N HN 1.001 nan 8.380 nan 0.000 0.424 288 T N -1.684 112.894 114.554 0.040 0.000 2.893 288 T HA 0.567 4.919 4.350 0.003 0.000 0.279 288 T C 0.393 175.212 174.700 0.199 0.000 0.991 288 T CA 0.198 62.361 62.100 0.104 0.000 0.950 288 T CB 1.585 70.481 68.868 0.047 0.000 1.223 288 T HN 0.445 nan 8.240 nan 0.000 0.585 289 G N -0.104 108.953 108.800 0.428 0.000 2.692 289 G HA2 0.435 4.397 3.960 0.003 0.000 0.686 289 G HA3 0.435 4.397 3.960 0.003 0.000 0.686 289 G C 0.004 174.839 174.900 -0.108 0.000 1.243 289 G CA -0.285 44.969 45.100 0.257 0.000 0.782 289 G HN 1.488 nan 8.290 nan 0.000 0.625 290 A N 1.530 123.854 122.820 -0.827 0.000 2.507 290 A HA 0.609 4.931 4.320 0.003 0.000 0.235 290 A C 1.417 178.552 177.584 -0.749 0.000 1.070 290 A CA 1.689 53.052 52.037 -1.124 0.000 0.768 290 A CB 0.141 18.721 19.000 -0.700 0.000 1.011 290 A HN 2.466 nan 8.150 nan 0.000 0.502 291 K N -0.644 119.397 120.400 -0.599 0.000 3.585 291 K HA -0.107 4.214 4.320 0.003 0.000 0.275 291 K C 0.007 176.467 176.600 -0.235 0.000 1.026 291 K CA 0.932 56.949 56.287 -0.450 0.000 0.800 291 K CB -1.660 30.353 32.500 -0.813 0.000 1.401 291 K HN 1.920 nan 8.250 nan 0.000 0.453 292 A N 1.719 124.513 122.820 -0.044 0.000 2.554 292 A HA 0.274 4.596 4.320 0.003 0.000 0.266 292 A C 0.917 178.592 177.584 0.151 0.000 0.938 292 A CA 0.885 52.959 52.037 0.063 0.000 1.045 292 A CB 0.309 19.390 19.000 0.134 0.000 1.198 292 A HN 0.743 nan 8.150 nan 0.000 0.528 293 R N -2.529 118.048 120.500 0.129 0.000 2.991 293 R HA -0.340 4.002 4.340 0.003 0.000 0.236 293 R C 1.351 177.776 176.300 0.209 0.000 0.788 293 R CA 2.207 58.383 56.100 0.128 0.000 1.764 293 R CB -2.216 28.141 30.300 0.095 0.000 1.289 293 R HN 0.950 nan 8.270 nan 0.000 0.583 294 F N 1.084 121.124 119.950 0.149 0.000 2.082 294 F HA -0.331 4.197 4.527 0.003 0.000 0.298 294 F C 1.957 177.913 175.800 0.259 0.000 1.091 294 F CA 2.594 60.705 58.000 0.185 0.000 1.230 294 F CB -0.950 38.175 39.000 0.208 0.000 0.983 294 F HN 0.405 nan 8.300 nan 0.000 0.485 295 Y N 0.759 121.033 120.300 -0.043 0.000 2.128 295 Y HA -0.198 4.354 4.550 0.003 0.000 0.284 295 Y C 2.069 177.927 175.900 -0.070 0.000 1.154 295 Y CA 2.142 60.192 58.100 -0.084 0.000 1.149 295 Y CB -0.805 37.785 38.460 0.216 0.000 0.976 295 Y HN 0.185 nan 8.280 nan 0.000 0.505 296 L N 0.221 121.296 121.223 -0.247 0.000 2.240 296 L HA -0.106 4.236 4.340 0.003 0.000 0.211 296 L C 2.495 179.242 176.870 -0.205 0.000 1.106 296 L CA 1.361 55.989 54.840 -0.354 0.000 0.793 296 L CB -0.532 41.389 42.059 -0.228 0.000 0.927 296 L HN 0.154 nan 8.230 nan 0.000 0.446 297 K N 0.964 121.303 120.400 -0.102 0.000 2.148 297 K HA -0.140 4.182 4.320 0.003 0.000 0.204 297 K C 2.066 178.615 176.600 -0.085 0.000 1.050 297 K CA 1.192 57.450 56.287 -0.047 0.000 0.942 297 K CB 0.047 32.581 32.500 0.056 0.000 0.724 297 K HN 0.236 nan 8.250 nan 0.000 0.446 298 A N 1.094 123.817 122.820 -0.161 0.000 1.929 298 A HA -0.024 4.298 4.320 0.003 0.000 0.216 298 A C 2.025 179.469 177.584 -0.234 0.000 1.176 298 A CA 0.879 52.831 52.037 -0.141 0.000 0.628 298 A CB -0.364 18.558 19.000 -0.131 0.000 0.816 298 A HN 0.289 nan 8.150 nan 0.000 0.444 299 L N -1.348 119.693 121.223 -0.304 0.000 2.131 299 L HA -0.075 4.267 4.340 0.003 0.000 0.206 299 L C 2.813 179.523 176.870 -0.267 0.000 1.087 299 L CA 0.924 55.539 54.840 -0.375 0.000 0.767 299 L CB -0.514 41.307 42.059 -0.396 0.000 0.917 299 L HN 0.350 nan 8.230 nan 0.000 0.441 300 R N -0.123 120.258 120.500 -0.199 0.000 2.081 300 R HA -0.214 4.128 4.340 0.003 0.000 0.235 300 R C 2.298 178.529 176.300 -0.114 0.000 1.131 300 R CA 1.397 57.415 56.100 -0.137 0.000 0.960 300 R CB -0.213 30.029 30.300 -0.097 0.000 0.856 300 R HN 0.222 nan 8.270 nan 0.000 0.436 301 Q N 1.175 120.911 119.800 -0.107 0.000 2.061 301 Q HA -0.129 4.213 4.340 0.003 0.000 0.204 301 Q C 1.813 177.750 176.000 -0.105 0.000 0.984 301 Q CA 1.688 57.444 55.803 -0.077 0.000 0.846 301 Q CB -0.225 28.483 28.738 -0.050 0.000 0.902 301 Q HN 0.366 nan 8.270 nan 0.000 0.421 302 I N -0.350 120.115 120.570 -0.175 0.000 2.315 302 I HA -0.258 3.913 4.170 0.003 0.000 0.248 302 I C 2.058 178.077 176.117 -0.163 0.000 1.117 302 I CA 0.759 61.933 61.300 -0.210 0.000 1.404 302 I CB -0.233 37.555 38.000 -0.352 0.000 1.071 302 I HN 0.231 nan 8.210 nan 0.000 0.419 303 L N 0.175 121.304 121.223 -0.156 0.000 2.056 303 L HA -0.138 4.204 4.340 0.003 0.000 0.207 303 L C 1.574 178.397 176.870 -0.078 0.000 1.078 303 L CA 0.988 55.756 54.840 -0.120 0.000 0.749 303 L CB -0.484 41.503 42.059 -0.121 0.000 0.901 303 L HN 0.148 nan 8.230 nan 0.000 0.433 307 G N 1.139 109.928 108.800 -0.019 0.000 2.132 307 G HA2 -0.273 3.689 3.960 0.003 0.000 0.234 307 G HA3 -0.273 3.689 3.960 0.003 0.000 0.234 307 G C 0.343 175.236 174.900 -0.013 0.000 0.989 307 G CA 0.070 45.163 45.100 -0.012 0.000 0.676 307 G HN 0.625 nan 8.290 nan 0.000 0.522 308 A N -0.436 122.370 122.820 -0.023 0.000 2.584 308 A HA 0.489 4.810 4.320 0.003 0.000 0.239 308 A C 1.395 178.979 177.584 0.000 0.000 1.043 308 A CA 1.848 53.874 52.037 -0.019 0.000 0.756 308 A CB 0.407 19.385 19.000 -0.037 0.000 0.963 308 A HN 0.500 nan 8.150 nan 0.000 0.511 309 K N 0.902 121.314 120.400 0.020 0.000 2.056 309 K HA -0.009 4.313 4.320 0.003 0.000 0.205 309 K C 1.517 178.140 176.600 0.038 0.000 1.035 309 K CA 1.614 57.918 56.287 0.028 0.000 0.955 309 K CB -0.136 32.386 32.500 0.037 0.000 0.769 309 K HN 0.773 nan 8.250 nan 0.000 0.447 310 D N -0.717 119.730 120.400 0.078 0.000 2.213 310 D HA -0.062 4.580 4.640 0.003 0.000 0.205 310 D C 0.799 177.144 176.300 0.074 0.000 0.961 310 D CA 1.283 55.337 54.000 0.089 0.000 0.853 310 D CB 0.419 41.322 40.800 0.171 0.000 0.967 310 D HN 0.204 nan 8.370 nan 0.000 0.496 311 S N -0.171 115.563 115.700 0.058 0.000 4.083 311 S HA -0.362 4.110 4.470 0.003 0.000 0.252 311 S C 1.346 175.949 174.600 0.006 0.000 1.833 311 S CA 1.943 60.148 58.200 0.008 0.000 4.169 311 S CB -1.793 61.404 63.200 -0.004 0.000 0.304 311 S HN 0.285 nan 8.310 nan 0.000 0.456 312 E N 0.416 120.634 120.200 0.030 0.000 2.160 312 E HA -0.034 4.317 4.350 0.003 0.000 0.195 312 E C 1.611 178.253 176.600 0.071 0.000 0.991 312 E CA 2.108 58.525 56.400 0.028 0.000 0.810 312 E CB -0.459 29.263 29.700 0.037 0.000 0.742 312 E HN 0.669 nan 8.360 nan 0.000 0.466 313 F N -0.636 119.292 119.950 -0.038 0.000 2.293 313 F HA -0.012 4.517 4.527 0.003 0.000 0.297 313 F C 1.737 177.514 175.800 -0.038 0.000 1.089 313 F CA 0.749 58.729 58.000 -0.034 0.000 1.377 313 F CB -0.132 38.851 39.000 -0.028 0.000 1.051 313 F HN -0.076 nan 8.300 nan 0.000 0.511 314 V N 0.552 120.339 119.914 -0.211 0.000 2.548 314 V HA -0.234 3.888 4.120 0.003 0.000 0.249 314 V C 2.544 178.488 176.094 -0.249 0.000 1.055 314 V CA 1.373 63.491 62.300 -0.303 0.000 1.065 314 V CB -0.724 31.017 31.823 -0.136 0.000 0.681 314 V HN 0.371 nan 8.190 nan 0.000 0.462 315 L N -0.103 121.017 121.223 -0.171 0.000 2.079 315 L HA -0.208 4.133 4.340 0.003 0.000 0.210 315 L C 2.485 179.262 176.870 -0.154 0.000 1.081 315 L CA 1.616 56.364 54.840 -0.152 0.000 0.752 315 L CB -0.568 41.418 42.059 -0.122 0.000 0.896 315 L HN 0.387 nan 8.230 nan 0.000 0.433 316 D N -0.206 120.093 120.400 -0.169 0.000 2.127 316 D HA -0.303 4.339 4.640 0.003 0.000 0.190 316 D C 1.914 178.118 176.300 -0.160 0.000 1.000 316 D CA 1.794 55.706 54.000 -0.147 0.000 0.839 316 D CB -0.102 40.600 40.800 -0.163 0.000 0.955 316 D HN 0.419 nan 8.370 nan 0.000 0.446 317 E N 0.430 120.488 120.200 -0.235 0.000 2.051 317 E HA -0.145 4.206 4.350 0.003 0.000 0.192 317 E C 2.266 178.784 176.600 -0.135 0.000 0.991 317 E CA 0.875 57.164 56.400 -0.186 0.000 0.799 317 E CB 0.101 29.665 29.700 -0.226 0.000 0.748 317 E HN 0.000 nan 8.360 nan 0.000 0.449 318 V N 1.531 121.358 119.914 -0.145 0.000 2.220 318 V HA -0.329 3.793 4.120 0.003 0.000 0.250 318 V C 2.556 178.602 176.094 -0.080 0.000 1.056 318 V CA 2.076 64.306 62.300 -0.116 0.000 1.016 318 V CB -0.622 31.117 31.823 -0.139 0.000 0.639 318 V HN 0.354 nan 8.190 nan 0.000 0.446 319 L N -0.567 120.610 121.223 -0.076 0.000 2.141 319 L HA -0.132 4.209 4.340 0.003 0.000 0.209 319 L C 2.704 179.558 176.870 -0.027 0.000 1.094 319 L CA 1.206 56.030 54.840 -0.027 0.000 0.763 319 L CB -0.655 41.392 42.059 -0.021 0.000 0.908 319 L HN 0.337 nan 8.230 nan 0.000 0.437 320 E N 0.471 120.638 120.200 -0.054 0.000 2.097 320 E HA -0.127 4.224 4.350 0.003 0.000 0.196 320 E C 0.762 177.330 176.600 -0.053 0.000 1.000 320 E CA 0.932 57.300 56.400 -0.053 0.000 0.804 320 E CB -0.006 29.652 29.700 -0.070 0.000 0.740 320 E HN 0.501 nan 8.360 nan 0.000 0.454 321 N N -0.580 118.088 118.700 -0.053 0.000 2.566 321 N HA 0.132 4.874 4.740 0.003 0.000 0.299 321 N C -0.560 174.930 175.510 -0.034 0.000 1.277 321 N CA 0.162 53.185 53.050 -0.045 0.000 0.965 321 N CB 0.653 39.114 38.487 -0.044 0.000 1.142 321 N HN -0.164 nan 8.380 nan 0.000 0.596 322 T N -0.074 114.468 114.554 -0.020 0.000 1.183 322 T HA -0.087 4.265 4.350 0.003 0.000 0.708 322 T C -1.099 173.593 174.700 -0.013 0.000 0.972 322 T CA -0.273 61.830 62.100 0.005 0.000 3.745 322 T CB -1.056 67.834 68.868 0.036 0.000 2.139 322 T HN 0.488 nan 8.240 nan 0.000 0.410 323 S N 2.436 118.145 115.700 0.015 0.000 2.499 323 S HA 0.620 5.092 4.470 0.003 0.000 0.279 323 S C 0.439 175.076 174.600 0.061 0.000 1.219 323 S CA -0.905 57.318 58.200 0.038 0.000 1.062 323 S CB 1.567 64.895 63.200 0.214 0.000 0.978 323 S HN 0.635 nan 8.310 nan 0.000 0.489 324 V N 4.699 124.637 119.914 0.040 0.000 2.417 324 V HA 0.421 4.542 4.120 0.003 0.000 0.291 324 V C -0.472 175.642 176.094 0.033 0.000 1.024 324 V CA -0.721 61.572 62.300 -0.012 0.000 0.861 324 V CB 1.399 33.179 31.823 -0.072 0.000 0.985 324 V HN 0.727 nan 8.190 nan 0.000 0.436 325 I N 3.574 124.100 120.570 -0.074 0.000 2.330 325 I HA 0.265 4.436 4.170 0.003 0.000 0.289 325 I C 0.585 176.600 176.117 -0.170 0.000 1.001 325 I CA 0.110 61.356 61.300 -0.090 0.000 1.193 325 I CB 1.502 39.395 38.000 -0.178 0.000 1.345 325 I HN 0.599 nan 8.210 nan 0.000 0.461 326 S N 5.249 120.894 115.700 -0.091 0.000 2.416 326 S HA 0.381 4.853 4.470 0.003 0.000 0.302 326 S C 0.597 175.189 174.600 -0.013 0.000 1.120 326 S CA -0.578 57.573 58.200 -0.081 0.000 1.067 326 S CB -0.237 62.952 63.200 -0.019 0.000 1.057 326 S HN 0.807 nan 8.310 nan 0.000 0.518 327 G N 4.037 112.816 108.800 -0.035 0.000 2.530 327 G HA2 0.406 4.368 3.960 0.003 0.000 0.313 327 G HA3 0.406 4.368 3.960 0.003 0.000 0.313 327 G C -0.623 174.371 174.900 0.158 0.000 0.971 327 G CA -0.362 44.791 45.100 0.089 0.000 1.237 327 G HN 0.658 nan 8.290 nan 0.000 0.446 328 D N 1.016 121.514 120.400 0.164 0.000 2.596 328 D HA 0.420 5.061 4.640 0.003 0.000 0.234 328 D C 0.118 176.498 176.300 0.133 0.000 1.181 328 D CA -0.398 53.698 54.000 0.160 0.000 0.856 328 D CB 2.528 43.444 40.800 0.193 0.000 1.498 328 D HN 0.390 nan 8.370 nan 0.000 0.446 329 V N -0.327 119.660 119.914 0.122 0.000 2.834 329 V HA 0.676 4.797 4.120 0.003 0.000 0.301 329 V C 0.692 176.837 176.094 0.086 0.000 1.066 329 V CA -0.664 61.692 62.300 0.094 0.000 1.052 329 V CB 0.492 32.368 31.823 0.088 0.000 1.021 329 V HN 0.757 nan 8.190 nan 0.000 0.480 330 C N 1.904 121.244 119.300 0.067 0.000 2.803 330 C HA 1.001 5.462 4.460 0.003 0.000 0.389 330 C C 0.437 175.469 174.990 0.070 0.000 1.433 330 C CA -0.360 58.695 59.018 0.063 0.000 1.714 330 C CB 0.939 28.705 27.740 0.043 0.000 2.106 330 C HN 1.587 nan 8.230 nan 0.000 0.480 331 A N 0.632 123.510 122.820 0.097 0.000 2.276 331 A HA 0.761 5.082 4.320 0.003 0.000 0.316 331 A C 0.272 177.919 177.584 0.106 0.000 1.229 331 A CA 0.219 52.340 52.037 0.140 0.000 0.851 331 A CB 0.052 19.181 19.000 0.216 0.000 1.165 331 A HN 1.919 nan 8.150 nan 0.000 0.513 332 A N 1.696 124.564 122.820 0.080 0.000 2.287 332 A HA 0.606 4.928 4.320 0.003 0.000 0.273 332 A C 0.546 178.158 177.584 0.047 0.000 1.091 332 A CA 0.079 52.123 52.037 0.010 0.000 0.817 332 A CB 0.174 19.196 19.000 0.038 0.000 1.069 332 A HN 2.054 nan 8.150 nan 0.000 0.492 333 V N -0.101 119.794 119.914 -0.032 0.000 2.508 333 V HA 0.286 4.408 4.120 0.003 0.000 0.281 333 V C 0.062 176.232 176.094 0.127 0.000 1.041 333 V CA -0.143 62.203 62.300 0.078 0.000 1.016 333 V CB 0.268 32.093 31.823 0.004 0.000 0.984 333 V HN 0.803 nan 8.190 nan 0.000 0.478 334 N N 5.598 124.421 118.700 0.205 0.000 2.589 334 N HA 0.397 5.139 4.740 0.003 0.000 0.232 334 N C -1.773 173.816 175.510 0.132 0.000 1.015 334 N CA -1.703 51.467 53.050 0.200 0.000 0.931 334 N CB 1.368 40.056 38.487 0.335 0.000 1.150 334 N HN 0.482 nan 8.380 nan 0.000 0.512 335 P HA -0.297 nan 4.420 nan 0.000 0.221 335 P C -1.484 175.760 177.300 -0.093 0.000 1.107 335 P CA 2.121 65.214 63.100 -0.011 0.000 0.986 335 P CB -0.725 30.962 31.700 -0.022 0.000 0.774 336 P HA -0.174 nan 4.420 nan 0.000 0.220 336 P C 0.355 177.321 177.300 -0.557 0.000 1.144 336 P CA 1.801 64.608 63.100 -0.490 0.000 0.800 336 P CB -0.504 30.731 31.700 -0.775 0.000 0.772 337 Y N -0.229 120.101 120.300 0.049 0.000 2.734 337 Y HA 0.264 4.815 4.550 0.002 0.000 0.278 337 Y C 2.087 178.020 175.900 0.054 0.000 1.108 337 Y CA -0.754 57.372 58.100 0.044 0.000 1.211 337 Y CB -0.100 38.386 38.460 0.044 0.000 1.182 337 Y HN -0.059 nan 8.280 nan 0.000 0.547 338 K N -0.639 119.839 120.400 0.130 0.000 2.281 338 K HA -0.190 4.131 4.320 0.003 0.000 0.203 338 K C 0.380 177.055 176.600 0.126 0.000 1.046 338 K CA 2.006 58.374 56.287 0.135 0.000 0.938 338 K CB -0.044 32.499 32.500 0.072 0.000 0.737 338 K HN 0.102 nan 8.250 nan 0.000 0.458 339 D N 0.759 121.218 120.400 0.097 0.000 2.392 339 D HA -0.057 4.585 4.640 0.003 0.000 0.228 339 D C 1.252 177.587 176.300 0.058 0.000 1.003 339 D CA 0.265 54.309 54.000 0.074 0.000 0.917 339 D CB 0.423 41.259 40.800 0.060 0.000 0.890 339 D HN 0.081 nan 8.370 nan 0.000 0.532 340 V N -0.119 119.821 119.914 0.044 0.000 3.541 340 V HA -0.018 4.103 4.120 0.003 0.000 0.267 340 V C 0.277 176.274 176.094 -0.161 0.000 1.213 340 V CA 0.689 62.952 62.300 -0.063 0.000 1.149 340 V CB -0.130 31.629 31.823 -0.106 0.000 0.822 340 V HN 0.212 nan 8.190 nan 0.000 0.462 341 H N -0.477 118.622 119.070 0.048 0.000 2.797 341 H HA 0.425 4.983 4.556 0.004 0.000 0.362 341 H C -0.995 174.354 175.328 0.035 0.000 1.183 341 H CA -0.648 55.422 56.048 0.037 0.000 1.197 341 H CB 1.888 31.670 29.762 0.033 0.000 1.835 341 H HN 0.097 nan 8.280 nan 0.000 0.567 342 D N 2.269 122.798 120.400 0.216 0.000 2.473 342 D HA 0.045 4.687 4.640 0.003 0.000 0.226 342 D C 1.021 177.380 176.300 0.098 0.000 1.089 342 D CA -0.432 53.645 54.000 0.129 0.000 0.883 342 D CB 0.293 41.163 40.800 0.115 0.000 1.029 342 D HN 0.170 nan 8.370 nan 0.000 0.517 343 L N 2.835 124.108 121.223 0.084 0.000 2.151 343 L HA -0.202 4.140 4.340 0.003 0.000 0.215 343 L C 1.748 178.642 176.870 0.041 0.000 1.084 343 L CA 1.553 56.415 54.840 0.036 0.000 0.764 343 L CB -1.569 40.511 42.059 0.035 0.000 0.891 343 L HN 0.634 nan 8.230 nan 0.000 0.435 344 H N -0.361 118.691 119.070 -0.029 0.000 2.555 344 H HA 0.071 4.629 4.556 0.003 0.000 0.269 344 H C 0.989 176.290 175.328 -0.044 0.000 0.988 344 H CA 0.740 56.765 56.048 -0.039 0.000 1.178 344 H CB 0.204 29.954 29.762 -0.020 0.000 1.373 344 H HN 0.308 nan 8.280 nan 0.000 0.588 345 N N -0.210 118.452 118.700 -0.063 0.000 2.390 345 N HA 0.232 4.974 4.740 0.003 0.000 0.259 345 N C -1.051 174.396 175.510 -0.105 0.000 1.395 345 N CA 0.257 53.243 53.050 -0.106 0.000 0.852 345 N CB 1.207 39.674 38.487 -0.032 0.000 1.371 345 N HN 0.144 nan 8.380 nan 0.000 0.491 346 A N 1.754 124.484 122.820 -0.150 0.000 2.350 346 A HA 0.694 5.015 4.320 0.003 0.000 0.324 346 A C -2.533 174.905 177.584 -0.244 0.000 1.118 346 A CA -1.394 50.484 52.037 -0.266 0.000 0.783 346 A CB 1.518 20.262 19.000 -0.427 0.000 1.236 346 A HN -0.100 nan 8.150 nan 0.000 0.457 347 P HA 0.361 nan 4.420 nan 0.000 0.277 347 P C -1.189 176.026 177.300 -0.141 0.000 1.240 347 P CA -0.229 62.783 63.100 -0.146 0.000 0.798 347 P CB 1.048 32.697 31.700 -0.085 0.000 0.979 348 K N 2.074 122.415 120.400 -0.099 0.000 2.259 348 K HA 0.450 4.772 4.320 0.003 0.000 0.249 348 K C 0.126 176.775 176.600 0.081 0.000 0.942 348 K CA -1.114 55.129 56.287 -0.075 0.000 0.816 348 K CB 1.660 33.998 32.500 -0.270 0.000 1.155 348 K HN 0.484 nan 8.250 nan 0.000 0.428 349 L N 0.971 122.261 121.223 0.111 0.000 2.490 349 L HA 0.057 4.399 4.340 0.003 0.000 0.274 349 L C 1.374 178.405 176.870 0.270 0.000 1.201 349 L CA 0.900 55.836 54.840 0.159 0.000 0.869 349 L CB -0.023 42.119 42.059 0.138 0.000 1.123 349 L HN 1.046 nan 8.230 nan 0.000 0.484 350 G N 2.284 111.193 108.800 0.182 0.000 2.162 350 G HA2 -0.332 3.629 3.960 0.003 0.000 0.260 350 G HA3 -0.332 3.629 3.960 0.003 0.000 0.260 350 G C 0.123 174.971 174.900 -0.087 0.000 0.976 350 G CA -0.036 45.121 45.100 0.095 0.000 0.655 350 G HN 0.632 nan 8.290 nan 0.000 0.533 351 Y N 1.113 121.397 120.300 -0.028 0.000 2.708 351 Y HA 0.480 5.032 4.550 0.003 0.000 0.287 351 Y C 1.491 177.352 175.900 -0.065 0.000 1.145 351 Y CA 0.567 58.637 58.100 -0.050 0.000 1.249 351 Y CB 0.515 38.938 38.460 -0.061 0.000 1.152 351 Y HN 1.111 nan 8.280 nan 0.000 0.532 352 G N -0.655 108.141 108.800 -0.006 0.000 2.566 352 G HA2 -0.120 3.841 3.960 0.003 0.000 0.599 352 G HA3 -0.120 3.841 3.960 0.003 0.000 0.599 352 G C -1.076 173.828 174.900 0.006 0.000 1.292 352 G CA -0.880 44.214 45.100 -0.009 0.000 0.922 352 G HN 0.026 nan 8.290 nan 0.000 0.514 353 V N 0.533 120.456 119.914 0.015 0.000 2.775 353 V HA 0.555 4.677 4.120 0.003 0.000 0.299 353 V C 1.277 177.416 176.094 0.074 0.000 1.062 353 V CA 0.330 62.627 62.300 -0.004 0.000 1.063 353 V CB 1.031 32.819 31.823 -0.058 0.000 0.994 353 V HN 2.052 nan 8.190 nan 0.000 0.483 354 A N 5.074 127.921 122.820 0.046 0.000 2.290 354 A HA 0.694 5.015 4.320 0.003 0.000 0.310 354 A C -0.564 177.067 177.584 0.077 0.000 1.202 354 A CA -0.432 51.645 52.037 0.065 0.000 0.837 354 A CB 0.499 19.516 19.000 0.028 0.000 1.139 354 A HN 0.923 nan 8.150 nan 0.000 0.509 355 L N 4.258 125.555 121.223 0.122 0.000 2.276 355 L HA 0.574 4.916 4.340 0.003 0.000 0.286 355 L C -1.196 175.683 176.870 0.016 0.000 1.024 355 L CA -0.575 54.305 54.840 0.068 0.000 0.826 355 L CB 1.173 43.294 42.059 0.103 0.000 1.211 355 L HN 0.421 nan 8.230 nan 0.000 0.422 356 V N 5.564 125.465 119.914 -0.023 0.000 2.328 356 V HA 0.188 4.309 4.120 0.003 0.000 0.278 356 V C 0.944 176.976 176.094 -0.103 0.000 1.021 356 V CA -0.542 61.712 62.300 -0.077 0.000 0.838 356 V CB 1.062 32.860 31.823 -0.041 0.000 0.999 356 V HN 0.819 nan 8.190 nan 0.000 0.447 357 K N 4.176 124.456 120.400 -0.199 0.000 2.155 357 K HA -0.007 4.314 4.320 0.003 0.000 0.203 357 K C 0.053 176.629 176.600 -0.040 0.000 1.052 357 K CA 1.135 57.341 56.287 -0.135 0.000 0.948 357 K CB 0.236 32.653 32.500 -0.139 0.000 0.728 357 K HN 0.797 nan 8.250 nan 0.000 0.448 358 Y N -2.468 117.842 120.300 0.017 0.000 2.604 358 Y HA 0.367 4.919 4.550 0.003 0.000 0.331 358 Y C -1.505 174.402 175.900 0.012 0.000 1.158 358 Y CA -1.510 56.595 58.100 0.008 0.000 1.056 358 Y CB 0.950 39.413 38.460 0.005 0.000 1.330 358 Y HN -0.074 nan 8.280 nan 0.000 0.457 359 T N -0.270 114.436 114.554 0.253 0.000 3.223 359 T HA 0.701 5.052 4.350 0.003 0.000 0.334 359 T C -0.249 174.521 174.700 0.116 0.000 0.940 359 T CA 0.033 62.233 62.100 0.166 0.000 1.272 359 T CB 0.271 69.190 68.868 0.085 0.000 0.982 359 T HN 1.419 nan 8.240 nan 0.000 0.512 360 G N 1.333 110.197 108.800 0.107 0.000 3.286 360 G HA2 0.917 4.879 3.960 0.003 0.000 0.166 360 G HA3 0.917 4.879 3.960 0.003 0.000 0.166 360 G C -0.084 174.819 174.900 0.004 0.000 1.155 360 G CA -0.279 44.846 45.100 0.043 0.000 0.871 360 G HN 0.962 nan 8.290 nan 0.000 0.637 361 A N -1.265 121.518 122.820 -0.061 0.000 3.671 361 A HA 0.634 4.956 4.320 0.003 0.000 0.178 361 A C 0.368 177.772 177.584 -0.300 0.000 0.921 361 A CA -0.435 51.536 52.037 -0.110 0.000 1.117 361 A CB -0.136 18.846 19.000 -0.030 0.000 1.632 361 A HN 0.267 nan 8.150 nan 0.000 0.722 362 R N 1.110 121.356 120.500 -0.424 0.000 3.776 362 R HA 0.171 4.513 4.340 0.003 0.000 0.171 362 R C 0.604 176.334 176.300 -0.949 0.000 1.697 362 R CA 0.841 56.594 56.100 -0.578 0.000 1.159 362 R CB -1.764 28.286 30.300 -0.416 0.000 1.238 362 R HN 1.652 nan 8.270 nan 0.000 0.656 363 G N 1.463 109.939 108.800 -0.540 0.000 2.452 363 G HA2 -0.318 3.644 3.960 0.003 0.000 0.275 363 G HA3 -0.318 3.644 3.960 0.003 0.000 0.275 363 G C 0.117 174.800 174.900 -0.362 0.000 1.131 363 G CA 0.049 44.900 45.100 -0.414 0.000 1.031 363 G HN 0.514 nan 8.290 nan 0.000 0.511 364 K N -2.369 117.856 120.400 -0.291 0.000 3.230 364 K HA -0.191 4.131 4.320 0.003 0.000 0.285 364 K C 0.443 177.084 176.600 0.067 0.000 1.196 364 K CA 1.222 57.421 56.287 -0.147 0.000 0.838 364 K CB -1.690 30.688 32.500 -0.202 0.000 1.262 364 K HN 0.657 nan 8.250 nan 0.000 0.492 365 Y N 0.353 120.630 120.300 -0.039 0.000 2.336 365 Y HA 0.145 4.696 4.550 0.002 0.000 0.331 365 Y C 1.530 177.418 175.900 -0.021 0.000 1.211 365 Y CA -0.974 57.111 58.100 -0.025 0.000 1.346 365 Y CB 0.956 39.407 38.460 -0.015 0.000 1.271 365 Y HN 0.177 nan 8.280 nan 0.000 0.538 366 S N 0.290 116.076 115.700 0.142 0.000 3.462 366 S HA -0.195 4.276 4.470 0.003 0.000 0.370 366 S C 0.174 174.782 174.600 0.014 0.000 1.028 366 S CA 1.343 59.574 58.200 0.053 0.000 1.119 366 S CB -1.347 61.886 63.200 0.055 0.000 0.906 366 S HN 0.816 nan 8.310 nan 0.000 0.471 367 T N 0.911 115.477 114.554 0.020 0.000 2.909 367 T HA 0.430 4.782 4.350 0.003 0.000 0.299 367 T C -0.547 174.152 174.700 -0.001 0.000 1.073 367 T CA -0.769 61.333 62.100 0.004 0.000 0.999 367 T CB 1.173 70.071 68.868 0.050 0.000 1.098 367 T HN 0.375 nan 8.240 nan 0.000 0.477 368 N N 2.549 121.237 118.700 -0.020 0.000 2.508 368 N HA 0.102 4.844 4.740 0.003 0.000 0.264 368 N C -1.206 174.318 175.510 0.024 0.000 1.216 368 N CA 0.069 53.107 53.050 -0.021 0.000 0.943 368 N CB 0.832 39.300 38.487 -0.032 0.000 1.113 368 N HN 0.579 nan 8.380 nan 0.000 0.447 369 D N 2.200 122.592 120.400 -0.013 0.000 2.378 369 D HA 0.262 4.903 4.640 0.003 0.000 0.265 369 D C -0.667 175.591 176.300 -0.069 0.000 1.229 369 D CA -0.391 53.633 54.000 0.039 0.000 0.914 369 D CB 0.745 41.576 40.800 0.052 0.000 1.140 369 D HN 0.657 nan 8.370 nan 0.000 0.516 370 A N 4.106 126.915 122.820 -0.018 0.000 2.600 370 A HA -0.030 4.291 4.320 0.003 0.000 0.244 370 A C 0.413 178.000 177.584 0.005 0.000 1.016 370 A CA 0.460 52.496 52.037 -0.002 0.000 0.778 370 A CB -0.129 18.938 19.000 0.112 0.000 0.920 370 A HN 0.589 nan 8.150 nan 0.000 0.513 371 H N 1.979 121.147 119.070 0.163 0.000 2.790 371 H HA 0.214 4.772 4.556 0.003 0.000 0.358 371 H C 1.657 177.063 175.328 0.131 0.000 1.103 371 H CA 0.428 56.551 56.048 0.126 0.000 1.426 371 H CB 0.713 30.535 29.762 0.100 0.000 1.424 371 H HN 0.779 nan 8.280 nan 0.000 0.599 372 A N 3.486 126.441 122.820 0.224 0.000 1.917 372 A HA -0.227 4.095 4.320 0.003 0.000 0.219 372 A C 2.090 179.753 177.584 0.130 0.000 1.182 372 A CA 1.714 53.835 52.037 0.141 0.000 0.633 372 A CB -0.270 18.795 19.000 0.108 0.000 0.819 372 A HN 0.804 nan 8.150 nan 0.000 0.448 373 E N -0.669 119.623 120.200 0.154 0.000 2.097 373 E HA -0.249 4.102 4.350 0.003 0.000 0.196 373 E C 1.950 178.663 176.600 0.189 0.000 1.000 373 E CA 1.442 57.922 56.400 0.134 0.000 0.804 373 E CB -0.828 28.938 29.700 0.109 0.000 0.740 373 E HN 0.772 nan 8.360 nan 0.000 0.454 374 F N 1.780 121.766 119.950 0.060 0.000 2.163 374 F HA -0.158 4.370 4.527 0.003 0.000 0.297 374 F C 2.322 178.112 175.800 -0.018 0.000 1.094 374 F CA 0.644 58.660 58.000 0.026 0.000 1.290 374 F CB 0.259 39.288 39.000 0.050 0.000 1.017 374 F HN -0.204 nan 8.300 nan 0.000 0.483 375 V N 0.474 120.355 119.914 -0.054 0.000 2.490 375 V HA -0.313 3.809 4.120 0.003 0.000 0.250 375 V C 2.587 178.562 176.094 -0.198 0.000 1.061 375 V CA 1.536 63.716 62.300 -0.200 0.000 1.064 375 V CB -1.419 30.361 31.823 -0.071 0.000 0.670 375 V HN 0.474 nan 8.190 nan 0.000 0.461 376 A N 0.382 123.151 122.820 -0.085 0.000 1.858 376 A HA -0.222 4.100 4.320 0.003 0.000 0.216 376 A C 2.399 179.914 177.584 -0.116 0.000 1.190 376 A CA 1.858 53.854 52.037 -0.068 0.000 0.617 376 A CB -0.504 18.493 19.000 -0.004 0.000 0.827 376 A HN 0.490 nan 8.150 nan 0.000 0.443 377 R N -0.693 119.747 120.500 -0.100 0.000 2.091 377 R HA -0.101 4.241 4.340 0.003 0.000 0.238 377 R C 1.979 178.141 176.300 -0.230 0.000 1.136 377 R CA 1.523 57.559 56.100 -0.108 0.000 0.959 377 R CB -0.563 29.741 30.300 0.007 0.000 0.856 377 R HN 0.406 nan 8.270 nan 0.000 0.437 378 V N 0.732 120.404 119.914 -0.404 0.000 2.453 378 V HA -0.170 3.952 4.120 0.003 0.000 0.247 378 V C 2.437 178.255 176.094 -0.459 0.000 1.048 378 V CA 1.373 63.388 62.300 -0.475 0.000 1.049 378 V CB -0.538 30.898 31.823 -0.645 0.000 0.672 378 V HN 0.270 nan 8.190 nan 0.000 0.457 379 R N 0.263 120.499 120.500 -0.440 0.000 2.120 379 R HA -0.163 4.178 4.340 0.003 0.000 0.234 379 R C 2.360 178.496 176.300 -0.273 0.000 1.123 379 R CA 1.600 57.422 56.100 -0.463 0.000 0.975 379 R CB -0.170 29.963 30.300 -0.278 0.000 0.866 379 R HN 0.492 nan 8.270 nan 0.000 0.446 380 K N -0.052 120.234 120.400 -0.190 0.000 2.001 380 K HA -0.087 4.235 4.320 0.003 0.000 0.208 380 K C 2.026 178.550 176.600 -0.126 0.000 1.048 380 K CA 1.377 57.595 56.287 -0.116 0.000 0.932 380 K CB -0.046 32.404 32.500 -0.084 0.000 0.715 380 K HN -0.053 nan 8.250 nan 0.000 0.437 381 V N 2.162 121.982 119.914 -0.156 0.000 2.252 381 V HA -0.318 3.804 4.120 0.003 0.000 0.249 381 V C 2.405 178.404 176.094 -0.159 0.000 1.056 381 V CA 1.876 64.090 62.300 -0.144 0.000 1.022 381 V CB -0.485 31.244 31.823 -0.156 0.000 0.641 381 V HN 0.336 nan 8.190 nan 0.000 0.445 382 L N 0.115 121.194 121.223 -0.239 0.000 1.944 382 L HA -0.247 4.094 4.340 0.003 0.000 0.218 382 L C 2.562 179.369 176.870 -0.103 0.000 1.075 382 L CA 2.112 56.807 54.840 -0.242 0.000 0.767 382 L CB -0.981 40.761 42.059 -0.528 0.000 0.890 382 L HN 0.392 nan 8.230 nan 0.000 0.434 383 N N -0.078 118.589 118.700 -0.056 0.000 2.137 383 N HA -0.220 4.522 4.740 0.003 0.000 0.190 383 N C 1.779 177.286 175.510 -0.004 0.000 1.017 383 N CA 1.440 54.518 53.050 0.047 0.000 0.859 383 N CB -0.244 38.295 38.487 0.087 0.000 1.002 383 N HN 0.433 nan 8.380 nan 0.000 0.428 384 E N 0.316 120.494 120.200 -0.037 0.000 2.106 384 E HA -0.092 4.260 4.350 0.003 0.000 0.192 384 E C 1.179 177.752 176.600 -0.045 0.000 0.984 384 E CA 0.725 57.101 56.400 -0.039 0.000 0.806 384 E CB 0.135 29.807 29.700 -0.046 0.000 0.750 384 E HN 0.266 nan 8.360 nan 0.000 0.458 385 Q N -0.777 118.986 119.800 -0.061 0.000 2.403 385 Q HA 0.080 4.422 4.340 0.003 0.000 0.203 385 Q C 0.828 176.792 176.000 -0.060 0.000 0.932 385 Q CA 0.694 56.456 55.803 -0.069 0.000 0.945 385 Q CB 0.942 29.622 28.738 -0.096 0.000 1.045 385 Q HN 0.380 nan 8.270 nan 0.000 0.511 386 G N 0.781 109.555 108.800 -0.042 0.000 2.221 386 G HA2 -0.256 3.706 3.960 0.003 0.000 0.265 386 G HA3 -0.256 3.706 3.960 0.003 0.000 0.265 386 G C 0.110 174.989 174.900 -0.034 0.000 1.041 386 G CA 0.330 45.407 45.100 -0.038 0.000 0.807 386 G HN 0.221 nan 8.290 nan 0.000 0.502 387 V N 0.735 120.640 119.914 -0.015 0.000 2.530 387 V HA 0.426 4.548 4.120 0.003 0.000 0.282 387 V C 1.007 177.170 176.094 0.115 0.000 1.048 387 V CA -0.752 61.544 62.300 -0.006 0.000 0.997 387 V CB 1.266 33.053 31.823 -0.060 0.000 0.987 387 V HN 0.264 nan 8.190 nan 0.000 0.477 388 I N 7.276 127.879 120.570 0.055 0.000 2.452 388 I HA 0.267 4.439 4.170 0.003 0.000 0.287 388 I C 0.104 176.306 176.117 0.142 0.000 1.079 388 I CA 0.335 61.669 61.300 0.057 0.000 1.387 388 I CB 0.082 38.078 38.000 -0.006 0.000 1.404 388 I HN 0.765 nan 8.210 nan 0.000 0.522 389 W N 6.814 128.074 121.300 -0.065 0.000 3.047 389 W HA 0.730 5.392 4.660 0.003 0.000 0.341 389 W C -1.652 174.844 176.519 -0.038 0.000 1.225 389 W CA -1.090 56.217 57.345 -0.064 0.000 1.150 389 W CB 1.074 30.483 29.460 -0.084 0.000 1.470 389 W HN 0.613 nan 8.180 nan 0.000 0.578 390 Q N 0.895 120.671 119.800 -0.039 0.000 2.418 390 Q HA 0.563 4.905 4.340 0.003 0.000 0.282 390 Q C -1.218 174.767 176.000 -0.024 0.000 1.044 390 Q CA -1.004 54.661 55.803 -0.230 0.000 0.813 390 Q CB 2.563 31.226 28.738 -0.124 0.000 1.428 390 Q HN 0.597 nan 8.270 nan 0.000 0.402 391 V N -0.459 119.386 119.914 -0.114 0.000 2.732 391 V HA 0.910 5.031 4.120 0.003 0.000 0.297 391 V C -0.653 175.401 176.094 -0.067 0.000 1.060 391 V CA 0.324 62.616 62.300 -0.013 0.000 1.038 391 V CB 0.744 32.534 31.823 -0.055 0.000 1.003 391 V HN 0.989 nan 8.190 nan 0.000 0.481 392 A N 3.698 126.483 122.820 -0.059 0.000 2.486 392 A HA 0.839 5.161 4.320 0.003 0.000 0.300 392 A C -0.261 177.265 177.584 -0.097 0.000 1.048 392 A CA -0.547 51.444 52.037 -0.078 0.000 0.696 392 A CB 2.064 21.036 19.000 -0.045 0.000 1.278 392 A HN 1.021 nan 8.150 nan 0.000 0.405 393 T N 1.665 116.181 114.554 -0.063 0.000 2.876 393 T HA 0.406 4.758 4.350 0.003 0.000 0.289 393 T C -0.443 174.311 174.700 0.091 0.000 1.014 393 T CA -0.353 61.730 62.100 -0.030 0.000 0.986 393 T CB 1.326 70.195 68.868 0.002 0.000 1.021 393 T HN 0.666 nan 8.240 nan 0.000 0.458 394 L N 3.766 125.048 121.223 0.098 0.000 2.416 394 L HA 0.491 4.833 4.340 0.003 0.000 0.243 394 L C 0.890 177.827 176.870 0.112 0.000 1.373 394 L CA 0.989 55.907 54.840 0.129 0.000 1.227 394 L CB -1.681 40.427 42.059 0.081 0.000 1.428 394 L HN 1.039 nan 8.230 nan 0.000 0.425 395 G N 1.508 110.429 108.800 0.201 0.000 2.829 395 G HA2 -0.234 3.727 3.960 0.003 0.000 0.628 395 G HA3 -0.234 3.727 3.960 0.003 0.000 0.628 395 G C -0.194 174.758 174.900 0.088 0.000 1.412 395 G CA -0.485 44.640 45.100 0.042 0.000 0.864 395 G HN 0.559 nan 8.290 nan 0.000 0.544 396 K N -0.447 119.982 120.400 0.048 0.000 2.402 396 K HA 0.216 4.537 4.320 0.003 0.000 0.265 396 K C 2.002 178.626 176.600 0.041 0.000 0.978 396 K CA 0.088 56.408 56.287 0.055 0.000 0.913 396 K CB 0.305 32.824 32.500 0.032 0.000 0.954 396 K HN 0.439 nan 8.250 nan 0.000 0.511 397 V N 1.274 121.211 119.914 0.038 0.000 2.222 397 V HA -0.296 3.826 4.120 0.003 0.000 0.252 397 V C 1.089 177.173 176.094 -0.018 0.000 1.060 397 V CA 2.044 64.353 62.300 0.015 0.000 1.027 397 V CB -0.277 31.547 31.823 0.002 0.000 0.644 397 V HN 0.768 nan 8.190 nan 0.000 0.448 398 D N -1.542 118.845 120.400 -0.022 0.000 2.463 398 D HA 0.085 4.726 4.640 0.003 0.000 0.224 398 D C 1.937 178.222 176.300 -0.025 0.000 1.174 398 D CA -0.082 53.897 54.000 -0.036 0.000 0.829 398 D CB 0.564 41.341 40.800 -0.038 0.000 0.993 398 D HN 0.368 nan 8.370 nan 0.000 0.497 399 Q N 0.285 120.072 119.800 -0.021 0.000 2.050 399 Q HA -0.006 4.336 4.340 0.003 0.000 0.202 399 Q C 1.142 177.125 176.000 -0.029 0.000 0.980 399 Q CA 0.925 56.711 55.803 -0.028 0.000 0.840 399 Q CB 0.289 28.999 28.738 -0.046 0.000 0.898 399 Q HN 0.341 nan 8.270 nan 0.000 0.424 400 G N -2.257 106.528 108.800 -0.025 0.000 2.488 400 G HA2 0.485 4.446 3.960 0.003 0.000 0.301 400 G HA3 0.485 4.446 3.960 0.003 0.000 0.301 400 G C -1.153 173.742 174.900 -0.009 0.000 1.339 400 G CA -0.273 44.816 45.100 -0.019 0.000 0.803 400 G HN 0.294 nan 8.290 nan 0.000 0.482 401 G N -1.935 106.865 108.800 0.000 0.000 2.509 401 G HA2 0.720 4.681 3.960 0.003 0.000 0.328 401 G HA3 0.720 4.681 3.960 0.003 0.000 0.328 401 G C 0.361 175.271 174.900 0.017 0.000 1.194 401 G CA 0.388 45.495 45.100 0.013 0.000 0.967 401 G HN 1.573 nan 8.290 nan 0.000 0.488 402 G N -1.540 107.277 108.800 0.029 0.000 2.691 402 G HA2 0.574 4.535 3.960 0.003 0.000 0.169 402 G HA3 0.574 4.535 3.960 0.003 0.000 0.169 402 G C 0.618 175.539 174.900 0.035 0.000 1.638 402 G CA 0.697 45.817 45.100 0.034 0.000 0.822 402 G HN 2.169 nan 8.290 nan 0.000 0.768 403 G N 0.135 108.954 108.800 0.032 0.000 3.445 403 G HA2 0.356 4.318 3.960 0.003 0.000 0.634 403 G HA3 0.356 4.318 3.960 0.003 0.000 0.634 403 G C 0.037 174.940 174.900 0.005 0.000 0.909 403 G CA 0.731 45.834 45.100 0.005 0.000 0.740 403 G HN 1.625 nan 8.290 nan 0.000 0.441 404 T N -0.034 114.512 114.554 -0.014 0.000 2.841 404 T HA 0.730 5.082 4.350 0.003 0.000 0.276 404 T C 2.053 176.723 174.700 -0.050 0.000 1.003 404 T CA -0.253 61.859 62.100 0.020 0.000 0.995 404 T CB 1.357 70.262 68.868 0.062 0.000 1.260 404 T HN 1.608 nan 8.240 nan 0.000 0.581 405 I N -1.093 119.516 120.570 0.066 0.000 3.291 405 I HA 0.278 4.449 4.170 0.003 0.000 0.279 405 I C 2.339 178.534 176.117 0.130 0.000 1.294 405 I CA 0.417 61.805 61.300 0.147 0.000 1.428 405 I CB -0.778 37.442 38.000 0.367 0.000 1.070 405 I HN 0.664 nan 8.210 nan 0.000 0.478 406 A N 3.708 126.556 122.820 0.045 0.000 1.903 406 A HA -0.303 4.019 4.320 0.003 0.000 0.219 406 A C 2.463 180.073 177.584 0.044 0.000 1.191 406 A CA 2.777 54.855 52.037 0.068 0.000 0.638 406 A CB -0.789 18.222 19.000 0.018 0.000 0.823 406 A HN 0.735 nan 8.150 nan 0.000 0.451 407 K N -1.392 118.907 120.400 -0.169 0.000 2.089 407 K HA -0.229 4.092 4.320 0.003 0.000 0.210 407 K C 1.575 178.080 176.600 -0.158 0.000 1.048 407 K CA 2.110 58.258 56.287 -0.232 0.000 0.926 407 K CB -0.827 31.426 32.500 -0.412 0.000 0.714 407 K HN 0.323 nan 8.250 nan 0.000 0.448 408 F N 0.609 120.570 119.950 0.018 0.000 2.161 408 F HA -0.040 4.488 4.527 0.003 0.000 0.300 408 F C 2.000 177.665 175.800 -0.225 0.000 1.089 408 F CA 0.838 58.752 58.000 -0.142 0.000 1.282 408 F CB -0.761 38.059 39.000 -0.301 0.000 1.010 408 F HN -0.077 nan 8.300 nan 0.000 0.485 409 F N -0.178 119.833 119.950 0.102 0.000 2.234 409 F HA 0.094 4.622 4.527 0.003 0.000 0.296 409 F C 2.439 178.278 175.800 0.065 0.000 1.089 409 F CA 0.783 58.829 58.000 0.078 0.000 1.343 409 F CB -1.211 37.788 39.000 -0.001 0.000 1.040 409 F HN -0.082 nan 8.300 nan 0.000 0.498 410 A N -0.453 122.477 122.820 0.185 0.000 2.067 410 A HA -0.169 4.153 4.320 0.003 0.000 0.219 410 A C 2.083 179.710 177.584 0.073 0.000 1.158 410 A CA 1.402 53.493 52.037 0.089 0.000 0.661 410 A CB -0.723 18.298 19.000 0.034 0.000 0.801 410 A HN 0.419 nan 8.150 nan 0.000 0.452 411 E N -0.321 119.923 120.200 0.074 0.000 2.274 411 E HA -0.077 4.274 4.350 0.003 0.000 0.194 411 E C 1.471 178.106 176.600 0.058 0.000 0.996 411 E CA 0.424 56.861 56.400 0.063 0.000 0.840 411 E CB 0.013 29.764 29.700 0.085 0.000 0.772 411 E HN 0.534 nan 8.360 nan 0.000 0.491 412 R N -1.010 119.534 120.500 0.074 0.000 2.356 412 R HA 0.117 4.459 4.340 0.003 0.000 0.234 412 R C 0.899 177.235 176.300 0.061 0.000 0.929 412 R CA 0.526 56.669 56.100 0.071 0.000 1.084 412 R CB 0.808 31.180 30.300 0.120 0.000 1.105 412 R HN 0.221 nan 8.270 nan 0.000 0.515 413 G N 0.852 109.685 108.800 0.054 0.000 2.194 413 G HA2 -0.299 3.662 3.960 0.003 0.000 0.236 413 G HA3 -0.299 3.662 3.960 0.003 0.000 0.236 413 G C 0.188 175.100 174.900 0.020 0.000 0.987 413 G CA 0.279 45.398 45.100 0.031 0.000 0.635 413 G HN 0.435 nan 8.290 nan 0.000 0.520 414 S N 0.025 115.749 115.700 0.040 0.000 2.638 414 S HA 0.676 5.147 4.470 0.003 0.000 0.298 414 S C -0.648 173.907 174.600 -0.075 0.000 1.111 414 S CA -0.772 57.422 58.200 -0.011 0.000 1.027 414 S CB 2.369 65.591 63.200 0.037 0.000 1.064 414 S HN 0.180 nan 8.310 nan 0.000 0.525 415 D N 1.011 121.259 120.400 -0.252 0.000 2.350 415 D HA 0.438 5.079 4.640 0.003 0.000 0.249 415 D C -0.363 175.629 176.300 -0.513 0.000 1.119 415 D CA 0.095 53.799 54.000 -0.493 0.000 0.886 415 D CB 1.524 41.733 40.800 -0.985 0.000 1.195 415 D HN 0.348 nan 8.370 nan 0.000 0.437 416 V N 2.415 122.205 119.914 -0.205 0.000 3.074 416 V HA 0.603 4.725 4.120 0.003 0.000 0.314 416 V C -0.396 175.882 176.094 0.307 0.000 1.117 416 V CA -0.934 61.413 62.300 0.078 0.000 1.014 416 V CB 2.412 34.266 31.823 0.052 0.000 1.057 416 V HN 0.406 nan 8.190 nan 0.000 0.438 417 I N 1.035 121.769 120.570 0.273 0.000 2.685 417 I HA 0.430 4.602 4.170 0.003 0.000 0.289 417 I C -0.497 175.653 176.117 0.055 0.000 1.292 417 I CA 0.036 61.427 61.300 0.152 0.000 1.050 417 I CB 1.765 39.793 38.000 0.046 0.000 1.301 417 I HN 0.716 nan 8.210 nan 0.000 0.425 421 P HA 0.531 nan 4.420 nan 0.000 0.278 421 P C -0.405 176.906 177.300 0.017 0.000 1.266 421 P CA -0.062 63.029 63.100 -0.015 0.000 0.807 421 P CB 1.687 33.364 31.700 -0.039 0.000 1.094 422 A N 1.947 124.779 122.820 0.020 0.000 2.301 422 A HA 0.640 4.961 4.320 0.003 0.000 0.312 422 A C -0.168 177.441 177.584 0.043 0.000 1.182 422 A CA -0.661 51.394 52.037 0.031 0.000 0.826 422 A CB -0.017 18.994 19.000 0.020 0.000 1.134 422 A HN 0.490 nan 8.150 nan 0.000 0.501 423 L N 1.629 122.885 121.223 0.055 0.000 2.323 423 L HA 0.546 4.887 4.340 0.003 0.000 0.265 423 L C -1.134 175.781 176.870 0.075 0.000 1.012 423 L CA -1.058 53.818 54.840 0.059 0.000 0.820 423 L CB 1.800 43.894 42.059 0.059 0.000 1.334 423 L HN 0.482 nan 8.230 nan 0.000 0.427 424 L N 1.258 122.526 121.223 0.075 0.000 2.322 424 L HA 0.798 5.140 4.340 0.003 0.000 0.281 424 L C 0.447 177.371 176.870 0.090 0.000 1.014 424 L CA 0.354 55.252 54.840 0.096 0.000 0.815 424 L CB 1.180 43.300 42.059 0.101 0.000 1.247 424 L HN 0.796 nan 8.230 nan 0.000 0.421 428 S N 1.441 117.216 115.700 0.124 0.000 2.624 428 S HA 0.156 4.627 4.470 0.003 0.000 0.263 428 S C -1.924 172.650 174.600 -0.043 0.000 1.287 428 S CA -0.995 57.089 58.200 -0.195 0.000 0.990 428 S CB 1.634 64.632 63.200 -0.337 0.000 0.950 428 S HN -0.104 nan 8.310 nan 0.000 0.561 429 P HA 0.204 nan 4.420 nan 0.000 0.239 429 P C -0.478 177.003 177.300 0.301 0.000 1.184 429 P CA 0.771 63.795 63.100 -0.126 0.000 0.760 429 P CB -0.115 31.239 31.700 -0.576 0.000 0.884 430 F N 0.159 120.164 119.950 0.090 0.000 3.065 430 F HA 0.234 4.762 4.527 0.002 0.000 0.383 430 F C -0.211 175.638 175.800 0.082 0.000 1.259 430 F CA -0.944 57.151 58.000 0.158 0.000 1.217 430 F CB 0.581 39.685 39.000 0.172 0.000 2.042 430 F HN -0.296 nan 8.300 nan 0.000 0.641 431 E N 2.764 122.920 120.200 -0.073 0.000 2.392 431 E HA 0.375 4.727 4.350 0.003 0.000 0.259 431 E C -0.918 175.573 176.600 -0.182 0.000 1.108 431 E CA -0.414 55.944 56.400 -0.070 0.000 0.916 431 E CB 1.653 31.342 29.700 -0.019 0.000 0.989 431 E HN 0.299 nan 8.360 nan 0.000 0.432 432 I N 1.507 122.037 120.570 -0.066 0.000 2.465 432 I HA 0.167 4.338 4.170 0.003 0.000 0.291 432 I C -0.449 175.671 176.117 0.005 0.000 1.014 432 I CA 0.100 61.369 61.300 -0.052 0.000 1.093 432 I CB 1.757 39.766 38.000 0.015 0.000 1.267 432 I HN 0.555 nan 8.210 nan 0.000 0.431 433 S N 3.312 119.020 115.700 0.015 0.000 2.661 433 S HA 0.734 5.206 4.470 0.003 0.000 0.285 433 S C -0.624 174.014 174.600 0.064 0.000 1.138 433 S CA -0.754 57.467 58.200 0.036 0.000 0.855 433 S CB 1.670 64.880 63.200 0.017 0.000 1.136 433 S HN 0.510 nan 8.310 nan 0.000 0.484 434 S N -0.158 115.585 115.700 0.072 0.000 2.525 434 S HA 0.373 4.845 4.470 0.003 0.000 0.278 434 S C 0.810 175.466 174.600 0.093 0.000 1.234 434 S CA -0.671 57.606 58.200 0.128 0.000 1.058 434 S CB 0.739 64.022 63.200 0.138 0.000 0.983 434 S HN 0.734 nan 8.310 nan 0.000 0.495 435 K N 3.003 123.513 120.400 0.182 0.000 2.097 435 K HA -0.055 4.266 4.320 0.003 0.000 0.205 435 K C 2.250 178.786 176.600 -0.107 0.000 1.050 435 K CA 1.364 57.719 56.287 0.113 0.000 0.938 435 K CB -0.341 32.320 32.500 0.269 0.000 0.718 435 K HN 0.718 nan 8.250 nan 0.000 0.442 436 A N 1.898 124.481 122.820 -0.395 0.000 1.902 436 A HA -0.204 4.118 4.320 0.003 0.000 0.217 436 A C 1.608 179.025 177.584 -0.278 0.000 1.181 436 A CA 1.860 53.466 52.037 -0.718 0.000 0.623 436 A CB -0.349 17.823 19.000 -1.380 0.000 0.818 436 A HN 0.176 nan 8.150 nan 0.000 0.443 437 D N -0.171 120.134 120.400 -0.157 0.000 2.123 437 D HA -0.111 4.531 4.640 0.003 0.000 0.200 437 D C 1.972 178.222 176.300 -0.084 0.000 0.976 437 D CA 0.711 54.652 54.000 -0.098 0.000 0.831 437 D CB -0.423 40.348 40.800 -0.049 0.000 0.974 437 D HN 0.350 nan 8.370 nan 0.000 0.469 438 L N 0.161 121.353 121.223 -0.052 0.000 1.997 438 L HA -0.242 4.100 4.340 0.003 0.000 0.216 438 L C 2.298 179.213 176.870 0.076 0.000 1.074 438 L CA 1.634 56.455 54.840 -0.031 0.000 0.763 438 L CB -0.484 41.541 42.059 -0.057 0.000 0.890 438 L HN -0.031 nan 8.230 nan 0.000 0.434 439 F N 1.284 121.185 119.950 -0.083 0.000 2.075 439 F HA -0.250 4.278 4.527 0.003 0.000 0.297 439 F C 2.512 178.168 175.800 -0.239 0.000 1.113 439 F CA 2.048 59.895 58.000 -0.255 0.000 1.218 439 F CB -0.283 38.572 39.000 -0.241 0.000 0.984 439 F HN 0.149 nan 8.300 nan 0.000 0.472 440 E N -0.338 119.768 120.200 -0.157 0.000 2.204 440 E HA -0.149 4.203 4.350 0.003 0.000 0.195 440 E C 2.070 178.467 176.600 -0.339 0.000 0.990 440 E CA 1.792 58.038 56.400 -0.256 0.000 0.821 440 E CB -0.519 29.097 29.700 -0.139 0.000 0.750 440 E HN 0.384 nan 8.360 nan 0.000 0.477 441 T N -0.426 113.929 114.554 -0.331 0.000 2.737 441 T HA -0.181 4.171 4.350 0.003 0.000 0.265 441 T C 1.410 175.734 174.700 -0.626 0.000 1.038 441 T CA 1.379 63.169 62.100 -0.518 0.000 1.144 441 T CB -0.634 67.947 68.868 -0.478 0.000 0.866 441 T HN 0.388 nan 8.240 nan 0.000 0.434 442 Y N 2.144 122.108 120.300 -0.560 0.000 2.193 442 Y HA -0.184 4.368 4.550 0.003 0.000 0.285 442 Y C 2.096 177.702 175.900 -0.489 0.000 1.166 442 Y CA 0.759 58.561 58.100 -0.497 0.000 1.181 442 Y CB -0.756 37.252 38.460 -0.754 0.000 0.976 442 Y HN 0.007 nan 8.280 nan 0.000 0.520 443 V N 0.716 120.127 119.914 -0.839 0.000 2.307 443 V HA -0.271 3.850 4.120 0.003 0.000 0.245 443 V C 2.786 178.584 176.094 -0.493 0.000 1.045 443 V CA 1.784 63.618 62.300 -0.776 0.000 1.024 443 V CB -1.681 29.788 31.823 -0.590 0.000 0.651 443 V HN 0.570 nan 8.190 nan 0.000 0.449 444 A N -1.038 121.550 122.820 -0.387 0.000 1.865 444 A HA -0.249 4.073 4.320 0.003 0.000 0.217 444 A C 2.160 179.676 177.584 -0.114 0.000 1.191 444 A CA 2.031 53.921 52.037 -0.246 0.000 0.623 444 A CB -0.933 17.925 19.000 -0.237 0.000 0.826 444 A HN 0.621 nan 8.150 nan 0.000 0.444 445 Y N -0.921 119.233 120.300 -0.243 0.000 2.207 445 Y HA -0.252 4.299 4.550 0.003 0.000 0.287 445 Y C 2.836 178.600 175.900 -0.227 0.000 1.156 445 Y CA 1.370 59.352 58.100 -0.197 0.000 1.182 445 Y CB -0.136 38.238 38.460 -0.143 0.000 0.979 445 Y HN 0.356 nan 8.280 nan 0.000 0.521 446 R N 0.823 121.214 120.500 -0.182 0.000 2.066 446 R HA -0.149 4.193 4.340 0.003 0.000 0.232 446 R C 2.340 178.530 176.300 -0.184 0.000 1.131 446 R CA 1.774 57.727 56.100 -0.244 0.000 0.955 446 R CB -0.347 29.657 30.300 -0.495 0.000 0.851 446 R HN 0.266 nan 8.270 nan 0.000 0.432 447 S N 0.131 115.706 115.700 -0.207 0.000 2.515 447 S HA 0.029 4.500 4.470 0.003 0.000 0.231 447 S C 1.209 175.738 174.600 -0.119 0.000 0.987 447 S CA 0.150 58.256 58.200 -0.157 0.000 0.936 447 S CB -0.219 62.879 63.200 -0.171 0.000 0.766 447 S HN 0.177 nan 8.310 nan 0.000 0.528 451 K N 0.744 121.112 120.400 -0.054 0.000 2.360 451 K HA 0.312 4.634 4.320 0.003 0.000 0.196 451 K C 1.065 177.642 176.600 -0.039 0.000 1.049 451 K CA 0.025 56.283 56.287 -0.049 0.000 1.049 451 K CB 1.273 33.735 32.500 -0.064 0.000 0.881 451 K HN 0.106 nan 8.250 nan 0.000 0.542 452 L N 0.000 121.204 121.223 -0.031 0.000 2.949 452 L HA 0.000 4.342 4.340 0.003 0.000 0.249 452 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 452 L CB 0.000 42.072 42.059 0.022 0.000 0.961 452 L HN 0.000 nan 8.230 nan 0.000 0.502