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 2vgm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVISLKXXX XXXGGAVITL LPEDKEDLFT VYQIVDKDDE LIFKKKFXXX DATA SEQUENCE XXXXXXXXXT DLVKLKIKVI SEDFDMKDEY LKYKGVTVTD ESGASNVDIP DATA SEQUENCE VGKYLSFTLD YVYPFTIIKQ NFNKFMQKLL NEACNIEYKS DTAAVVLQEG DATA SEQUENCE IAHVCLVTSS STILKQKIEX XXXXXXXXTD VLKFDEKTEK FYKAIYSAMK DATA SEQUENCE KDLNFDKLKT IILCSPGFYA KILMDKIFQY AEEEHNKKIL DNKGMFFIAH DATA SEQUENCE CSTGYLQGIN EVLKNPLYAS KLQDTKYSKE IMVMDEFLLH LNKDDDKAWY DATA SEQUENCE GEKEVVKAAE YGAISYLLLT DKVLHSDNIA QREEYLKLMD SVESNGGKAL DATA SEQUENCE VLSTLHSLGE ELDQLTGIAC ILKYPLPDLD E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 K N 2.791 123.163 120.400 -0.046 0.000 2.507 2 K HA 0.730 5.051 4.320 0.002 0.000 0.251 2 K C -1.686 174.868 176.600 -0.076 0.000 0.943 2 K CA -0.915 55.338 56.287 -0.056 0.000 0.794 2 K CB 2.603 35.075 32.500 -0.048 0.000 1.188 2 K HN 0.516 nan 8.250 nan 0.000 0.428 3 V N 5.146 125.014 119.914 -0.077 0.000 2.311 3 V HA 0.129 4.250 4.120 0.002 0.000 0.275 3 V C 1.156 177.199 176.094 -0.084 0.000 1.022 3 V CA -0.356 61.887 62.300 -0.095 0.000 0.830 3 V CB 0.814 32.582 31.823 -0.091 0.000 1.012 3 V HN 0.701 nan 8.190 nan 0.000 0.452 4 I N 3.310 123.826 120.570 -0.090 0.000 2.163 4 I HA -0.079 4.093 4.170 0.002 0.000 0.240 4 I C 1.336 177.413 176.117 -0.068 0.000 1.081 4 I CA 1.542 62.801 61.300 -0.069 0.000 1.353 4 I CB -0.031 37.932 38.000 -0.062 0.000 1.054 4 I HN 0.793 nan 8.210 nan 0.000 0.407 5 S N -0.657 114.993 115.700 -0.083 0.000 0.000 5 S HA 0.795 5.266 4.470 0.002 0.000 0.000 5 S C -1.141 173.395 174.600 -0.108 0.000 0.000 5 S CA -0.777 57.375 58.200 -0.080 0.000 0.000 5 S CB 2.383 65.541 63.200 -0.069 0.000 0.000 5 S HN 0.063 nan 8.310 nan 0.000 0.000 6 L N 0.460 121.619 121.223 -0.106 0.000 3.679 6 L HA 0.572 4.913 4.340 0.002 0.000 0.250 6 L C -1.553 175.251 176.870 -0.110 0.000 0.994 6 L CA -0.032 54.721 54.840 -0.145 0.000 1.310 6 L CB 0.750 42.712 42.059 -0.162 0.000 1.929 6 L HN 0.899 nan 8.230 nan 0.000 0.672 15 G N -0.982 107.860 108.800 0.070 0.000 3.209 15 G HA2 0.972 4.934 3.960 0.002 0.000 0.236 15 G HA3 0.972 4.934 3.960 0.002 0.000 0.236 15 G C -0.481 174.446 174.900 0.046 0.000 1.329 15 G CA 0.306 45.451 45.100 0.076 0.000 1.015 15 G HN 2.045 nan 8.290 nan 0.000 0.571 16 A N -2.534 120.278 122.820 -0.014 0.000 2.515 16 A HA 0.607 4.928 4.320 0.002 0.000 0.292 16 A C -2.002 175.508 177.584 -0.124 0.000 1.065 16 A CA -0.316 51.662 52.037 -0.099 0.000 0.641 16 A CB 0.996 19.860 19.000 -0.227 0.000 1.306 16 A HN 1.411 nan 8.150 nan 0.000 0.441 17 V N 1.517 121.342 119.914 -0.147 0.000 2.357 17 V HA 0.418 4.539 4.120 0.002 0.000 0.281 17 V C -0.785 175.208 176.094 -0.169 0.000 1.015 17 V CA -0.019 62.205 62.300 -0.126 0.000 0.827 17 V CB 0.861 32.635 31.823 -0.082 0.000 1.018 17 V HN 0.588 nan 8.190 nan 0.000 0.432 18 I N 3.857 124.313 120.570 -0.189 0.000 2.339 18 I HA 0.445 4.616 4.170 0.002 0.000 0.290 18 I C 0.168 176.181 176.117 -0.173 0.000 0.994 18 I CA -0.147 61.022 61.300 -0.219 0.000 1.191 18 I CB 1.828 39.657 38.000 -0.285 0.000 1.343 18 I HN 0.409 nan 8.210 nan 0.000 0.458 19 T N 8.002 122.455 114.554 -0.168 0.000 2.770 19 T HA 0.710 5.062 4.350 0.002 0.000 0.283 19 T C -0.320 174.247 174.700 -0.222 0.000 0.988 19 T CA -0.494 61.502 62.100 -0.173 0.000 0.957 19 T CB 0.964 69.771 68.868 -0.102 0.000 0.930 19 T HN 0.506 nan 8.240 nan 0.000 0.443 20 L N 1.035 122.043 121.223 -0.359 0.000 2.491 20 L HA 0.941 5.282 4.340 0.002 0.000 0.254 20 L C -1.933 174.721 176.870 -0.360 0.000 1.048 20 L CA -1.495 53.143 54.840 -0.335 0.000 0.855 20 L CB 1.859 43.712 42.059 -0.343 0.000 1.466 20 L HN 0.433 nan 8.230 nan 0.000 0.409 21 L N 2.664 123.782 121.223 -0.175 0.000 2.415 21 L HA 0.665 5.006 4.340 0.002 0.000 0.268 21 L C -2.592 174.300 176.870 0.036 0.000 0.984 21 L CA -1.551 53.266 54.840 -0.039 0.000 0.853 21 L CB 1.950 44.009 42.059 -0.001 0.000 1.215 21 L HN 0.440 nan 8.230 nan 0.000 0.419 22 P HA 0.151 nan 4.420 nan 0.000 0.271 22 P C -0.601 176.813 177.300 0.190 0.000 1.220 22 P CA 0.133 63.361 63.100 0.212 0.000 0.768 22 P CB 1.048 32.972 31.700 0.374 0.000 0.848 23 E N 1.190 121.387 120.200 -0.005 0.000 2.434 23 E HA 0.052 4.403 4.350 0.002 0.000 0.207 23 E C -0.084 176.113 176.600 -0.672 0.000 0.929 23 E CA 0.280 56.557 56.400 -0.205 0.000 1.001 23 E CB 0.505 30.134 29.700 -0.119 0.000 1.016 23 E HN 0.626 nan 8.360 nan 0.000 0.502 24 D N -0.699 119.350 120.400 -0.584 0.000 2.768 24 D HA -0.020 4.621 4.640 0.002 0.000 0.327 24 D C 0.346 176.584 176.300 -0.104 0.000 1.302 24 D CA -0.683 52.920 54.000 -0.661 0.000 0.897 24 D CB 0.238 40.847 40.800 -0.318 0.000 1.420 24 D HN -0.100 nan 8.370 nan 0.000 0.494 25 K N -0.544 119.901 120.400 0.075 0.000 2.362 25 K HA -0.054 4.267 4.320 0.002 0.000 0.200 25 K C 0.782 177.518 176.600 0.227 0.000 1.046 25 K CA 1.219 57.645 56.287 0.232 0.000 0.952 25 K CB -0.055 32.550 32.500 0.175 0.000 0.753 25 K HN 0.238 nan 8.250 nan 0.000 0.466 26 E N 1.165 121.457 120.200 0.153 0.000 2.216 26 E HA -0.095 4.256 4.350 0.002 0.000 0.192 26 E C 1.161 177.899 176.600 0.229 0.000 0.988 26 E CA 1.066 57.582 56.400 0.194 0.000 0.834 26 E CB 0.091 29.859 29.700 0.113 0.000 0.772 26 E HN 0.365 nan 8.360 nan 0.000 0.479 27 D N -0.277 120.223 120.400 0.167 0.000 2.249 27 D HA -0.005 4.636 4.640 0.002 0.000 0.205 27 D C 1.773 178.212 176.300 0.231 0.000 0.962 27 D CA 0.367 54.462 54.000 0.159 0.000 0.860 27 D CB 0.092 40.952 40.800 0.100 0.000 0.955 27 D HN 0.170 nan 8.370 nan 0.000 0.505 28 L N -0.092 121.319 121.223 0.314 0.000 2.083 28 L HA -0.150 4.191 4.340 0.002 0.000 0.209 28 L C 2.279 179.343 176.870 0.324 0.000 1.083 28 L CA 0.717 55.765 54.840 0.346 0.000 0.752 28 L CB -0.333 41.980 42.059 0.423 0.000 0.899 28 L HN -0.007 nan 8.230 nan 0.000 0.433 29 F N 1.078 121.171 119.950 0.237 0.000 2.134 29 F HA -0.212 4.319 4.527 0.006 0.000 0.299 29 F C 2.488 178.346 175.800 0.096 0.000 1.097 29 F CA 1.820 59.931 58.000 0.185 0.000 1.264 29 F CB -0.663 38.524 39.000 0.312 0.000 1.001 29 F HN -0.029 nan 8.300 nan 0.000 0.479 30 T N 0.135 114.716 114.554 0.045 0.000 2.684 30 T HA -0.168 4.184 4.350 0.002 0.000 0.267 30 T C 2.271 176.910 174.700 -0.102 0.000 1.036 30 T CA 1.797 63.829 62.100 -0.114 0.000 1.148 30 T CB -0.775 68.084 68.868 -0.015 0.000 0.863 30 T HN 0.113 nan 8.240 nan 0.000 0.436 31 V N 0.730 120.668 119.914 0.040 0.000 2.287 31 V HA -0.206 3.916 4.120 0.002 0.000 0.248 31 V C 2.075 178.199 176.094 0.051 0.000 1.053 31 V CA 1.742 64.104 62.300 0.103 0.000 1.027 31 V CB -0.849 31.134 31.823 0.266 0.000 0.646 31 V HN 0.466 nan 8.190 nan 0.000 0.447 32 Y N 1.632 121.825 120.300 -0.179 0.000 2.132 32 Y HA -0.331 4.222 4.550 0.004 0.000 0.280 32 Y C 2.417 178.118 175.900 -0.331 0.000 1.193 32 Y CA 2.140 60.057 58.100 -0.306 0.000 1.157 32 Y CB -0.438 37.571 38.460 -0.753 0.000 0.966 32 Y HN 0.409 nan 8.280 nan 0.000 0.511 33 Q N -0.896 118.514 119.800 -0.650 0.000 2.403 33 Q HA 0.129 4.470 4.340 0.002 0.000 0.203 33 Q C 1.662 176.968 176.000 -1.157 0.000 0.932 33 Q CA 0.525 55.674 55.803 -1.090 0.000 0.945 33 Q CB 0.401 28.706 28.738 -0.721 0.000 1.045 33 Q HN 0.545 nan 8.270 nan 0.000 0.511 34 I N -0.989 119.247 120.570 -0.556 0.000 3.132 34 I HA 0.022 4.194 4.170 0.002 0.000 0.255 34 I C 0.578 176.710 176.117 0.026 0.000 1.118 34 I CA 0.012 61.194 61.300 -0.197 0.000 1.463 34 I CB 0.365 38.350 38.000 -0.024 0.000 1.356 34 I HN -0.147 nan 8.210 nan 0.000 0.463 35 V N 3.913 123.835 119.914 0.013 0.000 2.557 35 V HA -0.059 4.063 4.120 0.002 0.000 0.301 35 V C -0.351 175.813 176.094 0.117 0.000 1.026 35 V CA 0.768 63.063 62.300 -0.009 0.000 1.137 35 V CB -0.219 31.415 31.823 -0.315 0.000 0.917 35 V HN 0.231 nan 8.190 nan 0.000 0.484 36 D N 3.497 123.940 120.400 0.072 0.000 2.299 36 D HA 0.367 5.008 4.640 0.002 0.000 0.243 36 D C -0.127 176.179 176.300 0.010 0.000 0.982 36 D CA -0.817 53.207 54.000 0.040 0.000 0.924 36 D CB 1.774 42.594 40.800 0.033 0.000 1.238 36 D HN 0.419 nan 8.370 nan 0.000 0.484 37 K N 0.951 121.352 120.400 0.002 0.000 2.448 37 K HA 0.024 4.345 4.320 0.002 0.000 0.278 37 K C -0.098 176.509 176.600 0.011 0.000 1.009 37 K CA 0.451 56.751 56.287 0.020 0.000 0.995 37 K CB 0.454 32.965 32.500 0.018 0.000 0.917 37 K HN 0.316 nan 8.250 nan 0.000 0.481 38 D N 0.315 120.726 120.400 0.019 0.000 2.202 38 D HA -0.170 4.472 4.640 0.002 0.000 0.165 38 D C -0.434 175.873 176.300 0.011 0.000 1.170 38 D CA 1.110 55.119 54.000 0.015 0.000 1.110 38 D CB -0.790 40.017 40.800 0.011 0.000 1.160 38 D HN 0.621 nan 8.370 nan 0.000 0.496 39 D N 1.453 121.858 120.400 0.007 0.000 2.370 39 D HA 0.177 4.818 4.640 0.002 0.000 0.235 39 D C 0.730 177.031 176.300 0.002 0.000 1.228 39 D CA 0.795 54.797 54.000 0.003 0.000 0.884 39 D CB 0.472 41.266 40.800 -0.010 0.000 1.201 39 D HN 0.202 nan 8.370 nan 0.000 0.456 40 E N 0.140 120.344 120.200 0.005 0.000 2.244 40 E HA 0.599 4.951 4.350 0.002 0.000 0.266 40 E C -0.625 175.993 176.600 0.031 0.000 0.914 40 E CA -0.831 55.576 56.400 0.011 0.000 0.794 40 E CB 1.980 31.679 29.700 -0.002 0.000 1.210 40 E HN 0.210 nan 8.360 nan 0.000 0.414 41 L N 2.856 124.111 121.223 0.054 0.000 2.441 41 L HA 0.413 4.754 4.340 0.002 0.000 0.270 41 L C -1.204 175.707 176.870 0.068 0.000 0.973 41 L CA -0.796 54.120 54.840 0.126 0.000 0.842 41 L CB 1.243 43.420 42.059 0.197 0.000 1.239 41 L HN 0.398 nan 8.230 nan 0.000 0.406 42 I N 4.595 125.185 120.570 0.032 0.000 2.359 42 I HA 0.529 4.701 4.170 0.002 0.000 0.294 42 I C -0.108 175.969 176.117 -0.068 0.000 0.987 42 I CA -0.010 61.204 61.300 -0.145 0.000 1.225 42 I CB 0.956 38.893 38.000 -0.105 0.000 1.366 42 I HN 0.376 nan 8.210 nan 0.000 0.466 43 F N 2.952 122.750 119.950 -0.253 0.000 3.215 43 F HA 0.747 5.276 4.527 0.004 0.000 0.326 43 F C -1.331 174.305 175.800 -0.275 0.000 1.189 43 F CA -1.315 56.465 58.000 -0.365 0.000 0.905 43 F CB 1.207 39.571 39.000 -1.059 0.000 1.485 43 F HN 0.039 nan 8.300 nan 0.000 0.508 44 K N 0.938 121.404 120.400 0.110 0.000 2.378 44 K HA 0.616 4.938 4.320 0.002 0.000 0.252 44 K C -1.115 175.567 176.600 0.138 0.000 0.931 44 K CA -0.898 55.397 56.287 0.013 0.000 0.794 44 K CB 2.889 35.314 32.500 -0.124 0.000 1.181 44 K HN 0.671 nan 8.250 nan 0.000 0.425 45 K N 0.741 121.192 120.400 0.085 0.000 2.092 45 K HA 0.354 4.676 4.320 0.002 0.000 0.252 45 K C -0.574 176.030 176.600 0.006 0.000 0.988 45 K CA -0.566 55.786 56.287 0.107 0.000 0.837 45 K CB 1.155 33.796 32.500 0.235 0.000 1.493 45 K HN 0.546 nan 8.250 nan 0.000 0.449 46 K N -0.756 119.651 120.400 0.011 0.000 2.589 46 K HA 0.237 4.559 4.320 0.002 0.000 0.218 46 K C -0.231 176.194 176.600 -0.293 0.000 1.468 46 K CA -0.275 55.922 56.287 -0.151 0.000 1.002 46 K CB 0.746 33.118 32.500 -0.212 0.000 1.200 46 K HN 0.089 nan 8.250 nan 0.000 0.614 61 D N 2.294 122.630 120.400 -0.106 0.000 2.652 61 D HA 0.388 5.030 4.640 0.002 0.000 0.247 61 D C 0.243 176.450 176.300 -0.155 0.000 1.232 61 D CA -0.419 53.494 54.000 -0.144 0.000 0.863 61 D CB -0.210 40.466 40.800 -0.206 0.000 1.023 61 D HN 0.320 nan 8.370 nan 0.000 0.474 62 L N 1.082 122.231 121.223 -0.123 0.000 2.417 62 L HA 0.415 4.757 4.340 0.002 0.000 0.268 62 L C 0.168 176.969 176.870 -0.114 0.000 1.158 62 L CA -0.531 54.234 54.840 -0.125 0.000 0.819 62 L CB 1.436 43.405 42.059 -0.151 0.000 1.112 62 L HN 0.205 nan 8.230 nan 0.000 0.458 63 V N 0.240 120.089 119.914 -0.110 0.000 3.048 63 V HA 0.526 4.647 4.120 0.002 0.000 0.303 63 V C -0.764 175.250 176.094 -0.133 0.000 1.214 63 V CA -1.175 61.060 62.300 -0.108 0.000 0.984 63 V CB 1.971 33.736 31.823 -0.098 0.000 1.054 63 V HN 0.616 nan 8.190 nan 0.000 0.430 64 K N 3.411 123.720 120.400 -0.152 0.000 2.312 64 K HA 0.625 4.947 4.320 0.002 0.000 0.287 64 K C -0.874 175.539 176.600 -0.311 0.000 1.062 64 K CA -0.229 55.927 56.287 -0.219 0.000 0.934 64 K CB 1.112 33.507 32.500 -0.174 0.000 1.027 64 K HN 0.633 nan 8.250 nan 0.000 0.478 65 L N 2.194 123.078 121.223 -0.565 0.000 2.299 65 L HA 0.599 4.941 4.340 0.002 0.000 0.268 65 L C -0.369 175.967 176.870 -0.890 0.000 1.012 65 L CA -0.970 53.458 54.840 -0.686 0.000 0.816 65 L CB 1.496 43.132 42.059 -0.705 0.000 1.355 65 L HN 0.499 nan 8.230 nan 0.000 0.457 66 K N 1.425 121.448 120.400 -0.628 0.000 2.569 66 K HA 0.621 4.943 4.320 0.002 0.000 0.259 66 K C -1.903 174.592 176.600 -0.176 0.000 0.932 66 K CA -0.526 55.521 56.287 -0.400 0.000 0.833 66 K CB 2.580 34.935 32.500 -0.242 0.000 1.340 66 K HN 0.641 nan 8.250 nan 0.000 0.429 67 I N -0.239 120.306 120.570 -0.042 0.000 3.102 67 I HA 0.493 4.664 4.170 0.002 0.000 0.310 67 I C -1.694 174.443 176.117 0.033 0.000 1.246 67 I CA -0.963 60.353 61.300 0.027 0.000 0.979 67 I CB 2.212 40.274 38.000 0.104 0.000 1.267 67 I HN 0.599 nan 8.210 nan 0.000 0.451 68 K N 4.091 124.507 120.400 0.027 0.000 2.227 68 K HA 0.462 4.783 4.320 0.002 0.000 0.280 68 K C -1.063 175.564 176.600 0.045 0.000 1.041 68 K CA -0.395 55.909 56.287 0.028 0.000 0.905 68 K CB 1.578 34.091 32.500 0.022 0.000 1.068 68 K HN 0.627 nan 8.250 nan 0.000 0.470 69 V N 6.377 126.317 119.914 0.044 0.000 2.740 69 V HA -0.005 4.116 4.120 0.002 0.000 0.303 69 V C 1.420 177.561 176.094 0.077 0.000 1.054 69 V CA 0.352 62.692 62.300 0.067 0.000 1.106 69 V CB 0.743 32.585 31.823 0.033 0.000 0.957 69 V HN 0.829 nan 8.190 nan 0.000 0.486 70 I N 1.575 122.209 120.570 0.107 0.000 4.033 70 I HA 0.148 4.320 4.170 0.002 0.000 0.296 70 I C 0.850 177.038 176.117 0.119 0.000 1.210 70 I CA 0.571 61.932 61.300 0.102 0.000 1.341 70 I CB 0.915 38.978 38.000 0.105 0.000 1.369 70 I HN 0.781 nan 8.210 nan 0.000 0.453 71 S N 0.761 116.553 115.700 0.152 0.000 2.776 71 S HA 0.536 5.007 4.470 0.002 0.000 0.292 71 S C -1.176 173.527 174.600 0.170 0.000 1.187 71 S CA -0.748 57.544 58.200 0.152 0.000 0.834 71 S CB 2.569 65.843 63.200 0.123 0.000 1.199 71 S HN 0.250 nan 8.310 nan 0.000 0.514 72 E N 0.188 120.459 120.200 0.118 0.000 2.314 72 E HA 0.534 4.886 4.350 0.002 0.000 0.272 72 E C -2.109 174.485 176.600 -0.010 0.000 0.884 72 E CA -0.586 55.812 56.400 -0.002 0.000 0.753 72 E CB 2.071 31.848 29.700 0.129 0.000 1.213 72 E HN 0.470 nan 8.360 nan 0.000 0.432 73 D N 2.905 123.230 120.400 -0.125 0.000 2.462 73 D HA 0.340 4.982 4.640 0.002 0.000 0.245 73 D C -1.951 174.335 176.300 -0.023 0.000 1.122 73 D CA -0.445 53.551 54.000 -0.008 0.000 0.864 73 D CB 0.581 41.437 40.800 0.094 0.000 1.098 73 D HN 0.323 nan 8.370 nan 0.000 0.541 74 F N 3.127 122.975 119.950 -0.169 0.000 2.477 74 F HA 0.436 4.967 4.527 0.006 0.000 0.335 74 F C -1.151 174.566 175.800 -0.138 0.000 1.130 74 F CA -1.116 56.725 58.000 -0.265 0.000 0.948 74 F CB 1.543 40.178 39.000 -0.609 0.000 1.154 74 F HN 0.065 nan 8.300 nan 0.000 0.439 75 D N 6.973 127.065 120.400 -0.513 0.000 2.346 75 D HA 0.174 4.815 4.640 0.002 0.000 0.255 75 D C 0.992 176.928 176.300 -0.607 0.000 1.276 75 D CA -0.133 53.544 54.000 -0.539 0.000 0.941 75 D CB 0.938 41.612 40.800 -0.209 0.000 1.199 75 D HN 0.639 nan 8.370 nan 0.000 0.537 76 M N 1.740 120.772 119.600 -0.947 0.000 2.082 76 M HA -0.213 4.268 4.480 0.002 0.000 0.258 76 M C 1.616 177.773 176.300 -0.238 0.000 1.069 76 M CA 1.528 56.504 55.300 -0.540 0.000 1.102 76 M CB 0.102 32.418 32.600 -0.473 0.000 1.336 76 M HN 0.299 nan 8.290 nan 0.000 0.404 77 K N -0.524 119.741 120.400 -0.226 0.000 2.063 77 K HA -0.209 4.112 4.320 0.002 0.000 0.208 77 K C 1.369 177.915 176.600 -0.090 0.000 1.048 77 K CA 1.661 57.873 56.287 -0.126 0.000 0.928 77 K CB -0.444 31.983 32.500 -0.121 0.000 0.713 77 K HN 0.300 nan 8.250 nan 0.000 0.442 78 D N 0.826 121.158 120.400 -0.113 0.000 2.363 78 D HA -0.052 4.589 4.640 0.002 0.000 0.226 78 D C -0.616 175.678 176.300 -0.010 0.000 1.020 78 D CA 0.204 54.159 54.000 -0.074 0.000 0.892 78 D CB 0.034 40.765 40.800 -0.115 0.000 0.900 78 D HN 0.112 nan 8.370 nan 0.000 0.531 79 E N -0.404 119.797 120.200 0.001 0.000 2.230 79 E HA -0.289 4.063 4.350 0.002 0.000 0.206 79 E C -1.077 175.573 176.600 0.083 0.000 1.309 79 E CA 0.224 56.668 56.400 0.073 0.000 0.697 79 E CB -1.512 28.265 29.700 0.130 0.000 1.146 79 E HN 0.501 nan 8.360 nan 0.000 0.363 80 Y N 0.474 120.714 120.300 -0.100 0.000 2.322 80 Y HA 0.510 5.062 4.550 0.003 0.000 0.324 80 Y C -1.109 174.764 175.900 -0.044 0.000 1.027 80 Y CA -0.881 57.152 58.100 -0.112 0.000 1.179 80 Y CB 0.998 39.375 38.460 -0.138 0.000 1.136 80 Y HN 0.174 nan 8.280 nan 0.000 0.449 81 L N 7.261 128.217 121.223 -0.446 0.000 2.356 81 L HA 0.595 4.937 4.340 0.002 0.000 0.277 81 L C -1.351 174.995 176.870 -0.872 0.000 0.996 81 L CA -0.756 53.800 54.840 -0.473 0.000 0.822 81 L CB 1.698 43.630 42.059 -0.213 0.000 1.256 81 L HN 0.614 nan 8.230 nan 0.000 0.413 82 K N 3.777 123.633 120.400 -0.907 0.000 2.482 82 K HA 0.400 4.722 4.320 0.002 0.000 0.251 82 K C -2.006 174.172 176.600 -0.703 0.000 0.936 82 K CA -0.569 55.260 56.287 -0.764 0.000 0.791 82 K CB 1.974 34.118 32.500 -0.594 0.000 1.213 82 K HN 0.376 nan 8.250 nan 0.000 0.428 83 Y N 2.416 122.576 120.300 -0.233 0.000 2.331 83 Y HA 0.342 4.894 4.550 0.003 0.000 0.338 83 Y C 0.053 175.918 175.900 -0.060 0.000 0.976 83 Y CA -0.585 57.461 58.100 -0.091 0.000 1.137 83 Y CB 1.547 39.974 38.460 -0.056 0.000 1.172 83 Y HN 0.258 nan 8.280 nan 0.000 0.478 84 K N 2.001 122.466 120.400 0.108 0.000 2.110 84 K HA 0.813 5.135 4.320 0.002 0.000 0.263 84 K C 0.084 176.716 176.600 0.053 0.000 0.975 84 K CA -0.588 55.731 56.287 0.053 0.000 0.895 84 K CB 1.550 34.160 32.500 0.184 0.000 1.060 84 K HN 0.887 nan 8.250 nan 0.000 0.448 85 G N -0.110 108.645 108.800 -0.075 0.000 2.430 85 G HA2 0.411 4.372 3.960 0.002 0.000 0.300 85 G HA3 0.411 4.372 3.960 0.002 0.000 0.300 85 G C -1.468 173.396 174.900 -0.061 0.000 1.330 85 G CA -0.721 44.375 45.100 -0.006 0.000 0.813 85 G HN 0.458 nan 8.290 nan 0.000 0.487 86 V N -1.591 118.329 119.914 0.011 0.000 2.769 86 V HA 0.905 5.026 4.120 0.002 0.000 0.312 86 V C 0.678 176.778 176.094 0.010 0.000 1.058 86 V CA -0.022 62.289 62.300 0.019 0.000 0.952 86 V CB 1.109 32.963 31.823 0.052 0.000 1.019 86 V HN 1.431 nan 8.190 nan 0.000 0.445 87 T N 0.929 115.486 114.554 0.005 0.000 2.828 87 T HA 0.703 5.054 4.350 0.002 0.000 0.290 87 T C 0.052 174.745 174.700 -0.012 0.000 1.019 87 T CA 0.123 62.215 62.100 -0.012 0.000 1.031 87 T CB 1.408 70.264 68.868 -0.020 0.000 1.001 87 T HN 1.991 nan 8.240 nan 0.000 0.531 88 V N -1.762 118.134 119.914 -0.029 0.000 3.160 88 V HA 0.734 4.855 4.120 0.002 0.000 0.310 88 V C -0.183 175.890 176.094 -0.035 0.000 1.181 88 V CA -1.261 61.025 62.300 -0.024 0.000 1.047 88 V CB 1.456 33.267 31.823 -0.021 0.000 1.068 88 V HN 1.053 nan 8.190 nan 0.000 0.441 89 T N 2.255 116.792 114.554 -0.027 0.000 2.799 89 T HA 0.313 4.664 4.350 0.002 0.000 0.296 89 T C -0.489 174.188 174.700 -0.039 0.000 0.947 89 T CA 0.562 62.643 62.100 -0.030 0.000 1.141 89 T CB 0.013 68.868 68.868 -0.022 0.000 0.891 89 T HN 0.948 nan 8.240 nan 0.000 0.533 90 D N 2.340 122.711 120.400 -0.049 0.000 2.472 90 D HA 0.180 4.822 4.640 0.002 0.000 0.234 90 D C 0.820 177.093 176.300 -0.045 0.000 1.088 90 D CA -0.603 53.365 54.000 -0.053 0.000 0.882 90 D CB 0.804 41.560 40.800 -0.073 0.000 1.037 90 D HN 0.270 nan 8.370 nan 0.000 0.520 91 E N 1.193 121.371 120.200 -0.036 0.000 2.482 91 E HA -0.083 4.268 4.350 0.002 0.000 0.196 91 E C 1.537 178.118 176.600 -0.032 0.000 1.047 91 E CA 0.240 56.622 56.400 -0.031 0.000 0.869 91 E CB 0.076 29.762 29.700 -0.024 0.000 0.836 91 E HN 0.550 nan 8.360 nan 0.000 0.520 92 S N -0.635 115.043 115.700 -0.036 0.000 2.603 92 S HA 0.009 4.480 4.470 0.002 0.000 0.229 92 S C 1.777 176.353 174.600 -0.039 0.000 0.972 92 S CA 0.839 59.017 58.200 -0.036 0.000 0.935 92 S CB -0.303 62.874 63.200 -0.038 0.000 0.769 92 S HN 0.288 nan 8.310 nan 0.000 0.536 93 G N 1.158 109.932 108.800 -0.042 0.000 2.284 93 G HA2 -0.378 3.584 3.960 0.002 0.000 0.268 93 G HA3 -0.378 3.584 3.960 0.002 0.000 0.268 93 G C 1.066 175.933 174.900 -0.054 0.000 0.980 93 G CA 0.316 45.389 45.100 -0.045 0.000 0.631 93 G HN 1.458 nan 8.290 nan 0.000 0.548 94 A N -0.481 122.305 122.820 -0.057 0.000 2.259 94 A HA 0.490 4.811 4.320 0.002 0.000 0.212 94 A C 1.459 178.991 177.584 -0.087 0.000 1.178 94 A CA 2.256 54.254 52.037 -0.064 0.000 0.734 94 A CB -0.351 18.614 19.000 -0.058 0.000 0.774 94 A HN 2.337 nan 8.150 nan 0.000 0.481 95 S N -3.088 112.554 115.700 -0.097 0.000 2.627 95 S HA 0.399 4.870 4.470 0.002 0.000 0.268 95 S C -0.054 174.473 174.600 -0.121 0.000 1.130 95 S CA 0.109 58.231 58.200 -0.130 0.000 0.819 95 S CB -0.244 62.845 63.200 -0.185 0.000 1.100 95 S HN 0.513 nan 8.310 nan 0.000 0.465 96 N N -0.842 117.773 118.700 -0.141 0.000 2.800 96 N HA -0.146 4.595 4.740 0.002 0.000 0.250 96 N C -0.418 175.047 175.510 -0.075 0.000 1.078 96 N CA 0.629 53.612 53.050 -0.111 0.000 0.804 96 N CB -1.083 37.342 38.487 -0.103 0.000 1.135 96 N HN 0.591 nan 8.380 nan 0.000 0.565 97 V N 1.687 121.557 119.914 -0.073 0.000 2.540 97 V HA -0.072 4.050 4.120 0.002 0.000 0.297 97 V C 1.244 177.311 176.094 -0.045 0.000 1.024 97 V CA 1.178 63.446 62.300 -0.054 0.000 1.105 97 V CB 1.039 32.830 31.823 -0.054 0.000 0.938 97 V HN 0.395 nan 8.190 nan 0.000 0.482 98 D N 2.259 122.639 120.400 -0.033 0.000 2.705 98 D HA -0.210 4.431 4.640 0.002 0.000 0.187 98 D C 0.154 176.443 176.300 -0.019 0.000 1.015 98 D CA 1.263 55.249 54.000 -0.024 0.000 1.030 98 D CB -0.391 40.394 40.800 -0.024 0.000 1.100 98 D HN 0.473 nan 8.370 nan 0.000 0.439 99 I N 2.628 123.181 120.570 -0.027 0.000 2.322 99 I HA 0.193 4.365 4.170 0.002 0.000 0.292 99 I C -2.034 174.073 176.117 -0.016 0.000 1.060 99 I CA -1.374 59.914 61.300 -0.020 0.000 1.309 99 I CB 0.765 38.745 38.000 -0.034 0.000 1.415 99 I HN -0.259 nan 8.210 nan 0.000 0.492 100 P HA -0.004 nan 4.420 nan 0.000 0.264 100 P C -0.422 176.879 177.300 0.002 0.000 1.193 100 P CA -0.209 62.893 63.100 0.003 0.000 0.763 100 P CB 0.404 32.113 31.700 0.014 0.000 0.810 101 V N 2.054 121.967 119.914 -0.002 0.000 2.555 101 V HA 0.610 4.732 4.120 0.002 0.000 0.286 101 V C 1.102 177.203 176.094 0.011 0.000 1.044 101 V CA 0.881 63.180 62.300 -0.002 0.000 1.026 101 V CB 0.102 31.920 31.823 -0.008 0.000 0.981 101 V HN 0.913 nan 8.190 nan 0.000 0.480 102 G N 3.356 112.166 108.800 0.017 0.000 2.229 102 G HA2 -0.190 3.771 3.960 0.002 0.000 0.189 102 G HA3 -0.190 3.771 3.960 0.002 0.000 0.189 102 G C 0.366 175.296 174.900 0.051 0.000 1.000 102 G CA 0.196 45.315 45.100 0.031 0.000 0.663 102 G HN 1.040 nan 8.290 nan 0.000 0.493 103 K N -0.136 120.297 120.400 0.055 0.000 2.120 103 K HA 0.509 4.830 4.320 0.002 0.000 0.245 103 K C -0.042 176.633 176.600 0.125 0.000 1.024 103 K CA -0.732 55.608 56.287 0.090 0.000 0.906 103 K CB 0.520 33.070 32.500 0.083 0.000 1.051 103 K HN 0.159 nan 8.250 nan 0.000 0.491 104 Y N 1.991 122.320 120.300 0.048 0.000 2.309 104 Y HA 0.426 4.977 4.550 0.002 0.000 0.327 104 Y C -1.054 174.893 175.900 0.078 0.000 1.172 104 Y CA -0.446 57.689 58.100 0.060 0.000 1.280 104 Y CB 0.735 39.225 38.460 0.050 0.000 1.234 104 Y HN 0.441 nan 8.280 nan 0.000 0.512 105 L N 5.055 125.840 121.223 -0.729 0.000 2.591 105 L HA 0.523 4.865 4.340 0.002 0.000 0.257 105 L C -1.349 175.185 176.870 -0.561 0.000 0.935 105 L CA -0.217 54.360 54.840 -0.438 0.000 0.873 105 L CB 1.972 43.995 42.059 -0.059 0.000 1.397 105 L HN 0.763 nan 8.230 nan 0.000 0.414 106 S N 2.538 118.063 115.700 -0.291 0.000 2.677 106 S HA 0.845 5.316 4.470 0.002 0.000 0.304 106 S C -1.188 173.370 174.600 -0.070 0.000 1.108 106 S CA -0.537 57.572 58.200 -0.151 0.000 0.944 106 S CB 1.910 65.074 63.200 -0.061 0.000 1.127 106 S HN 0.672 nan 8.310 nan 0.000 0.511 107 F N 1.733 121.473 119.950 -0.351 0.000 2.577 107 F HA 0.528 5.058 4.527 0.004 0.000 0.344 107 F C -0.703 174.852 175.800 -0.407 0.000 1.145 107 F CA -0.788 56.851 58.000 -0.601 0.000 0.996 107 F CB 1.192 39.558 39.000 -1.055 0.000 1.248 107 F HN 0.675 nan 8.300 nan 0.000 0.447 108 T N 7.244 121.546 114.554 -0.420 0.000 2.743 108 T HA 0.458 4.810 4.350 0.002 0.000 0.293 108 T C -0.029 174.204 174.700 -0.778 0.000 0.945 108 T CA -0.366 61.385 62.100 -0.581 0.000 1.030 108 T CB 0.732 69.449 68.868 -0.252 0.000 0.912 108 T HN 0.338 nan 8.240 nan 0.000 0.483 109 L N 4.379 125.058 121.223 -0.907 0.000 2.439 109 L HA 0.350 4.691 4.340 0.002 0.000 0.269 109 L C 0.541 177.221 176.870 -0.316 0.000 1.179 109 L CA 0.223 54.643 54.840 -0.700 0.000 0.828 109 L CB 0.306 42.075 42.059 -0.484 0.000 1.106 109 L HN 0.777 nan 8.230 nan 0.000 0.467 110 D N -0.579 119.764 120.400 -0.095 0.000 2.547 110 D HA 0.243 4.884 4.640 0.002 0.000 0.231 110 D C -0.415 175.920 176.300 0.059 0.000 1.099 110 D CA -0.548 53.397 54.000 -0.092 0.000 0.901 110 D CB 0.532 41.372 40.800 0.066 0.000 1.478 110 D HN 0.420 nan 8.370 nan 0.000 0.471 111 Y N 0.353 120.714 120.300 0.101 0.000 2.470 111 Y HA 0.193 4.743 4.550 0.001 0.000 0.302 111 Y C 1.073 176.997 175.900 0.041 0.000 1.194 111 Y CA -0.519 57.629 58.100 0.080 0.000 1.271 111 Y CB 0.326 38.818 38.460 0.052 0.000 1.092 111 Y HN 0.216 nan 8.280 nan 0.000 0.513 112 V N -2.066 117.940 119.914 0.152 0.000 2.911 112 V HA -0.002 4.119 4.120 0.002 0.000 0.237 112 V C -0.389 175.536 176.094 -0.282 0.000 1.156 112 V CA 0.451 62.701 62.300 -0.084 0.000 1.180 112 V CB 0.162 31.899 31.823 -0.143 0.000 0.932 112 V HN 0.046 nan 8.190 nan 0.000 0.483 113 Y N 0.700 121.112 120.300 0.186 0.000 2.377 113 Y HA 0.594 5.146 4.550 0.002 0.000 0.339 113 Y C -2.382 173.677 175.900 0.265 0.000 1.011 113 Y CA -3.020 55.193 58.100 0.188 0.000 1.093 113 Y CB 0.875 39.441 38.460 0.176 0.000 1.201 113 Y HN 0.112 nan 8.280 nan 0.000 0.455 114 P HA 0.315 nan 4.420 nan 0.000 0.276 114 P C -1.186 176.304 177.300 0.317 0.000 1.252 114 P CA -0.298 62.920 63.100 0.198 0.000 0.802 114 P CB 0.694 32.431 31.700 0.062 0.000 1.035 115 F N -3.296 116.749 119.950 0.158 0.000 2.685 115 F HA 0.758 5.286 4.527 0.002 0.000 0.315 115 F C -1.043 174.800 175.800 0.071 0.000 1.126 115 F CA -0.911 57.164 58.000 0.126 0.000 0.950 115 F CB 0.707 39.832 39.000 0.209 0.000 1.360 115 F HN 0.006 nan 8.300 nan 0.000 0.469 116 T N 2.255 116.957 114.554 0.248 0.000 2.829 116 T HA 0.622 4.973 4.350 0.002 0.000 0.280 116 T C -0.583 174.219 174.700 0.170 0.000 0.999 116 T CA -0.385 61.770 62.100 0.091 0.000 0.983 116 T CB 1.403 70.285 68.868 0.023 0.000 0.968 116 T HN 0.533 nan 8.240 nan 0.000 0.446 117 I N 3.946 124.562 120.570 0.078 0.000 2.354 117 I HA 0.305 4.476 4.170 0.002 0.000 0.286 117 I C -0.124 175.989 176.117 -0.006 0.000 1.007 117 I CA -0.880 60.462 61.300 0.071 0.000 1.167 117 I CB 1.103 39.136 38.000 0.056 0.000 1.320 117 I HN 0.442 nan 8.210 nan 0.000 0.458 118 I N 6.468 127.040 120.570 0.002 0.000 2.293 118 I HA 0.198 4.369 4.170 0.002 0.000 0.299 118 I C 0.380 176.493 176.117 -0.007 0.000 1.153 118 I CA 0.012 61.302 61.300 -0.015 0.000 1.302 118 I CB -0.592 37.401 38.000 -0.012 0.000 1.460 118 I HN 0.438 nan 8.210 nan 0.000 0.552 119 K N 4.818 125.208 120.400 -0.016 0.000 2.123 119 K HA 0.323 4.645 4.320 0.002 0.000 0.259 119 K C 0.612 177.234 176.600 0.036 0.000 0.960 119 K CA -0.438 55.860 56.287 0.018 0.000 0.872 119 K CB 2.065 34.582 32.500 0.028 0.000 1.079 119 K HN 0.366 nan 8.250 nan 0.000 0.440 120 Q N 0.764 120.597 119.800 0.054 0.000 2.390 120 Q HA 0.160 4.501 4.340 0.002 0.000 0.216 120 Q C -0.150 175.895 176.000 0.075 0.000 0.916 120 Q CA 0.784 56.618 55.803 0.051 0.000 0.911 120 Q CB 0.608 29.366 28.738 0.033 0.000 1.035 120 Q HN 0.535 nan 8.270 nan 0.000 0.541 121 N N 0.080 118.838 118.700 0.096 0.000 2.541 121 N HA 0.100 4.841 4.740 0.002 0.000 0.297 121 N C -0.822 174.770 175.510 0.137 0.000 1.503 121 N CA -0.151 52.956 53.050 0.095 0.000 0.919 121 N CB 0.260 38.782 38.487 0.059 0.000 1.305 121 N HN 0.038 nan 8.380 nan 0.000 0.501 122 F N 3.334 123.295 119.950 0.018 0.000 2.519 122 F HA 0.019 4.548 4.527 0.002 0.000 0.375 122 F C 0.512 176.326 175.800 0.024 0.000 1.084 122 F CA -0.622 57.387 58.000 0.015 0.000 1.147 122 F CB 0.200 39.200 39.000 -0.000 0.000 1.088 122 F HN 0.203 nan 8.300 nan 0.000 0.555 123 N N 3.662 122.123 118.700 -0.398 0.000 2.483 123 N HA 0.299 5.041 4.740 0.002 0.000 0.285 123 N C 0.204 175.446 175.510 -0.447 0.000 1.210 123 N CA -0.834 52.041 53.050 -0.292 0.000 0.931 123 N CB 0.938 39.374 38.487 -0.086 0.000 1.220 123 N HN 0.264 nan 8.380 nan 0.000 0.542 124 K N -0.325 119.950 120.400 -0.207 0.000 2.209 124 K HA 0.072 4.394 4.320 0.002 0.000 0.204 124 K C 1.210 177.748 176.600 -0.103 0.000 1.048 124 K CA 0.884 57.077 56.287 -0.157 0.000 0.940 124 K CB -0.669 31.804 32.500 -0.044 0.000 0.729 124 K HN 0.617 nan 8.250 nan 0.000 0.451 125 F N 0.418 120.260 119.950 -0.179 0.000 2.102 125 F HA -0.216 4.312 4.527 0.002 0.000 0.298 125 F C 1.869 177.561 175.800 -0.179 0.000 1.105 125 F CA 1.448 59.368 58.000 -0.134 0.000 1.239 125 F CB -0.041 38.906 39.000 -0.088 0.000 0.991 125 F HN -0.057 nan 8.300 nan 0.000 0.474 126 M N -0.154 119.233 119.600 -0.355 0.000 2.108 126 M HA -0.283 4.198 4.480 0.002 0.000 0.261 126 M C 2.339 178.386 176.300 -0.421 0.000 1.066 126 M CA 1.889 56.919 55.300 -0.450 0.000 1.107 126 M CB -0.715 31.642 32.600 -0.404 0.000 1.356 126 M HN 0.302 nan 8.290 nan 0.000 0.406 127 Q N 0.592 120.057 119.800 -0.557 0.000 2.119 127 Q HA -0.228 4.114 4.340 0.002 0.000 0.201 127 Q C 1.958 177.896 176.000 -0.103 0.000 0.972 127 Q CA 1.520 57.184 55.803 -0.231 0.000 0.847 127 Q CB 0.077 28.682 28.738 -0.221 0.000 0.903 127 Q HN 0.276 nan 8.270 nan 0.000 0.433 128 K N 0.480 120.781 120.400 -0.165 0.000 2.032 128 K HA -0.158 4.163 4.320 0.002 0.000 0.209 128 K C 1.886 178.403 176.600 -0.137 0.000 1.048 128 K CA 1.426 57.643 56.287 -0.116 0.000 0.927 128 K CB -0.312 32.118 32.500 -0.116 0.000 0.712 128 K HN 0.226 nan 8.250 nan 0.000 0.441 129 L N 0.112 121.174 121.223 -0.268 0.000 2.027 129 L HA -0.133 4.208 4.340 0.002 0.000 0.206 129 L C 2.410 179.214 176.870 -0.110 0.000 1.074 129 L CA 0.716 55.416 54.840 -0.233 0.000 0.745 129 L CB -0.685 41.144 42.059 -0.384 0.000 0.898 129 L HN 0.225 nan 8.230 nan 0.000 0.433 130 L N 0.563 121.739 121.223 -0.079 0.000 2.017 130 L HA -0.194 4.148 4.340 0.002 0.000 0.208 130 L C 2.255 179.119 176.870 -0.010 0.000 1.073 130 L CA 1.828 56.661 54.840 -0.010 0.000 0.745 130 L CB -0.938 41.168 42.059 0.078 0.000 0.894 130 L HN 0.221 nan 8.230 nan 0.000 0.432 131 N N 0.084 118.782 118.700 -0.004 0.000 2.104 131 N HA -0.203 4.539 4.740 0.002 0.000 0.190 131 N C 1.781 177.269 175.510 -0.037 0.000 1.024 131 N CA 1.731 54.770 53.050 -0.019 0.000 0.853 131 N CB -0.253 38.229 38.487 -0.008 0.000 1.008 131 N HN 0.525 nan 8.380 nan 0.000 0.424 132 E N 0.290 120.490 120.200 0.001 0.000 2.106 132 E HA -0.049 4.302 4.350 0.002 0.000 0.192 132 E C 1.889 178.512 176.600 0.037 0.000 0.984 132 E CA 0.924 57.364 56.400 0.067 0.000 0.806 132 E CB -0.101 29.671 29.700 0.120 0.000 0.750 132 E HN 0.375 nan 8.360 nan 0.000 0.458 133 A N 0.672 123.497 122.820 0.008 0.000 1.978 133 A HA -0.206 4.116 4.320 0.002 0.000 0.220 133 A C 2.362 179.937 177.584 -0.016 0.000 1.170 133 A CA 1.154 53.195 52.037 0.007 0.000 0.636 133 A CB -0.771 18.231 19.000 0.002 0.000 0.810 133 A HN 0.358 nan 8.150 nan 0.000 0.448 134 C N -0.732 118.543 119.300 -0.041 0.000 2.435 134 C HA -0.028 4.434 4.460 0.002 0.000 0.279 134 C C 1.496 176.432 174.990 -0.089 0.000 1.321 134 C CA 0.342 59.322 59.018 -0.063 0.000 1.752 134 C CB -1.781 25.916 27.740 -0.072 0.000 1.959 134 C HN 0.701 nan 8.230 nan 0.000 0.500 135 N N 1.372 119.993 118.700 -0.133 0.000 2.400 135 N HA 0.124 4.865 4.740 0.002 0.000 0.267 135 N C 0.697 176.162 175.510 -0.074 0.000 1.208 135 N CA -0.231 52.700 53.050 -0.198 0.000 0.951 135 N CB 0.167 38.336 38.487 -0.531 0.000 1.227 135 N HN 0.409 nan 8.380 nan 0.000 0.488 136 I N 2.072 122.606 120.570 -0.060 0.000 3.241 136 I HA -0.179 3.992 4.170 0.002 0.000 0.280 136 I C 1.985 178.103 176.117 0.001 0.000 1.320 136 I CA 0.695 61.979 61.300 -0.026 0.000 1.413 136 I CB -0.245 37.733 38.000 -0.036 0.000 1.060 136 I HN 0.732 nan 8.210 nan 0.000 0.500 137 E N 1.072 121.287 120.200 0.025 0.000 2.035 137 E HA -0.159 4.193 4.350 0.002 0.000 0.191 137 E C 2.134 178.847 176.600 0.189 0.000 0.966 137 E CA 0.514 56.970 56.400 0.094 0.000 0.823 137 E CB -0.420 29.360 29.700 0.133 0.000 0.791 137 E HN 0.446 nan 8.360 nan 0.000 0.459 138 Y N 1.338 121.612 120.300 -0.042 0.000 2.271 138 Y HA -0.278 4.274 4.550 0.002 0.000 0.284 138 Y C 2.428 178.308 175.900 -0.034 0.000 1.189 138 Y CA 0.685 58.763 58.100 -0.038 0.000 1.229 138 Y CB -0.041 38.401 38.460 -0.029 0.000 0.973 138 Y HN 0.074 nan 8.280 nan 0.000 0.537 139 K N 0.719 121.198 120.400 0.131 0.000 1.969 139 K HA -0.087 4.234 4.320 0.002 0.000 0.220 139 K C 0.884 177.497 176.600 0.020 0.000 1.040 139 K CA 0.823 57.145 56.287 0.057 0.000 0.981 139 K CB -0.809 31.709 32.500 0.029 0.000 0.746 139 K HN 0.024 nan 8.250 nan 0.000 0.444 140 S N 2.555 118.257 115.700 0.004 0.000 2.931 140 S HA -0.105 4.366 4.470 0.002 0.000 0.342 140 S C 0.547 175.120 174.600 -0.044 0.000 1.220 140 S CA 0.645 58.831 58.200 -0.023 0.000 1.045 140 S CB -0.037 63.147 63.200 -0.027 0.000 0.758 140 S HN 0.412 nan 8.310 nan 0.000 0.508 141 D N 0.854 121.217 120.400 -0.061 0.000 2.563 141 D HA 0.091 4.733 4.640 0.002 0.000 0.237 141 D C -0.445 175.792 176.300 -0.105 0.000 1.282 141 D CA -0.257 53.691 54.000 -0.087 0.000 0.816 141 D CB 0.311 41.056 40.800 -0.091 0.000 1.066 141 D HN 0.354 nan 8.370 nan 0.000 0.501 142 T N 0.591 115.090 114.554 -0.092 0.000 2.937 142 T HA 0.671 5.023 4.350 0.002 0.000 0.297 142 T C -0.887 173.769 174.700 -0.074 0.000 0.991 142 T CA -0.476 61.569 62.100 -0.092 0.000 0.990 142 T CB 1.678 70.494 68.868 -0.086 0.000 0.991 142 T HN 0.286 nan 8.240 nan 0.000 0.440 143 A N 2.504 125.278 122.820 -0.076 0.000 2.340 143 A HA 0.992 5.314 4.320 0.002 0.000 0.331 143 A C -0.155 177.423 177.584 -0.010 0.000 1.140 143 A CA -0.690 51.314 52.037 -0.053 0.000 0.801 143 A CB 1.097 20.047 19.000 -0.083 0.000 1.234 143 A HN 1.017 nan 8.150 nan 0.000 0.469 144 A N 0.393 123.224 122.820 0.018 0.000 2.387 144 A HA 0.822 5.143 4.320 0.002 0.000 0.303 144 A C -1.108 176.525 177.584 0.082 0.000 1.145 144 A CA -0.592 51.479 52.037 0.056 0.000 0.801 144 A CB 1.518 20.550 19.000 0.053 0.000 1.342 144 A HN 1.451 nan 8.150 nan 0.000 0.440 145 V N 1.138 121.116 119.914 0.106 0.000 2.555 145 V HA 0.387 4.508 4.120 0.002 0.000 0.283 145 V C -0.675 175.486 176.094 0.111 0.000 1.020 145 V CA -0.561 61.808 62.300 0.114 0.000 0.883 145 V CB 1.082 32.981 31.823 0.127 0.000 1.030 145 V HN 0.898 nan 8.190 nan 0.000 0.448 146 V N 4.663 124.646 119.914 0.116 0.000 2.439 146 V HA 0.738 4.859 4.120 0.002 0.000 0.282 146 V C -0.379 175.707 176.094 -0.014 0.000 1.039 146 V CA -0.630 61.726 62.300 0.092 0.000 0.913 146 V CB 1.518 33.437 31.823 0.160 0.000 0.983 146 V HN 0.672 nan 8.190 nan 0.000 0.460 147 L N 1.590 122.800 121.223 -0.021 0.000 2.482 147 L HA 0.623 4.964 4.340 0.002 0.000 0.269 147 L C -0.292 176.469 176.870 -0.182 0.000 0.967 147 L CA -0.595 54.181 54.840 -0.107 0.000 0.851 147 L CB 1.138 43.219 42.059 0.037 0.000 1.242 147 L HN 0.632 nan 8.230 nan 0.000 0.404 148 Q N 1.988 121.590 119.800 -0.330 0.000 2.447 148 Q HA 0.066 4.407 4.340 0.002 0.000 0.180 148 Q C 0.949 176.530 176.000 -0.699 0.000 1.135 148 Q CA 0.457 56.024 55.803 -0.394 0.000 1.206 148 Q CB 0.850 29.331 28.738 -0.428 0.000 1.351 148 Q HN 0.853 nan 8.270 nan 0.000 0.646 149 E N -1.292 118.464 120.200 -0.739 0.000 2.511 149 E HA 0.050 4.402 4.350 0.002 0.000 0.196 149 E C 1.001 177.197 176.600 -0.674 0.000 1.066 149 E CA 0.721 56.481 56.400 -1.067 0.000 0.871 149 E CB 0.124 29.571 29.700 -0.421 0.000 0.863 149 E HN 0.657 nan 8.360 nan 0.000 0.520 150 G N 0.756 109.256 108.800 -0.501 0.000 2.578 150 G HA2 0.195 4.157 3.960 0.002 0.000 0.184 150 G HA3 0.195 4.157 3.960 0.002 0.000 0.184 150 G C 0.015 174.775 174.900 -0.234 0.000 1.289 150 G CA -0.344 44.520 45.100 -0.393 0.000 0.847 150 G HN 0.216 nan 8.290 nan 0.000 0.880 151 I N 1.111 121.562 120.570 -0.200 0.000 2.693 151 I HA 0.790 4.961 4.170 0.002 0.000 0.303 151 I C -0.790 175.232 176.117 -0.158 0.000 1.025 151 I CA -1.144 60.100 61.300 -0.094 0.000 1.086 151 I CB 2.226 40.145 38.000 -0.134 0.000 1.268 151 I HN 0.114 nan 8.210 nan 0.000 0.440 152 A N 5.321 128.042 122.820 -0.164 0.000 2.454 152 A HA 0.744 5.065 4.320 0.002 0.000 0.302 152 A C -1.635 175.691 177.584 -0.430 0.000 1.079 152 A CA -0.491 51.398 52.037 -0.247 0.000 0.731 152 A CB 1.215 20.217 19.000 0.003 0.000 1.299 152 A HN 0.766 nan 8.150 nan 0.000 0.413 153 H N 1.154 120.254 119.070 0.049 0.000 2.906 153 H HA 0.335 4.892 4.556 0.002 0.000 0.324 153 H C -0.788 174.560 175.328 0.032 0.000 0.973 153 H CA -0.611 55.460 56.048 0.038 0.000 1.321 153 H CB 1.103 30.897 29.762 0.053 0.000 1.535 153 H HN 0.357 nan 8.280 nan 0.000 0.518 154 V N 3.046 123.028 119.914 0.112 0.000 2.585 154 V HA 0.011 4.133 4.120 0.002 0.000 0.296 154 V C 0.794 176.931 176.094 0.071 0.000 1.035 154 V CA 0.386 62.728 62.300 0.071 0.000 1.084 154 V CB 0.306 32.148 31.823 0.032 0.000 0.953 154 V HN 0.851 nan 8.190 nan 0.000 0.483 155 C N 4.703 124.033 119.300 0.050 0.000 3.259 155 C HA 0.816 5.277 4.460 0.002 0.000 0.328 155 C C -0.520 174.468 174.990 -0.005 0.000 1.425 155 C CA -0.816 58.219 59.018 0.029 0.000 1.465 155 C CB 1.878 29.646 27.740 0.046 0.000 1.890 155 C HN 0.784 nan 8.230 nan 0.000 0.450 156 L N 1.360 122.574 121.223 -0.014 0.000 2.541 156 L HA 0.577 4.919 4.340 0.002 0.000 0.266 156 L C -0.939 175.915 176.870 -0.026 0.000 0.966 156 L CA -0.025 54.796 54.840 -0.032 0.000 0.871 156 L CB 1.565 43.599 42.059 -0.042 0.000 1.232 156 L HN 0.494 nan 8.230 nan 0.000 0.408 157 V N 3.596 123.493 119.914 -0.029 0.000 2.439 157 V HA 0.386 4.507 4.120 0.002 0.000 0.271 157 V C 0.870 176.945 176.094 -0.032 0.000 1.040 157 V CA 0.207 62.491 62.300 -0.027 0.000 1.002 157 V CB 0.604 32.410 31.823 -0.029 0.000 1.000 157 V HN 0.869 nan 8.190 nan 0.000 0.477 158 T N 1.157 115.694 114.554 -0.028 0.000 2.936 158 T HA 0.268 4.619 4.350 0.002 0.000 0.282 158 T C 1.146 175.829 174.700 -0.029 0.000 1.003 158 T CA -0.018 62.065 62.100 -0.029 0.000 1.005 158 T CB 1.496 70.347 68.868 -0.027 0.000 1.097 158 T HN 0.669 nan 8.240 nan 0.000 0.532 159 S N -0.091 115.590 115.700 -0.031 0.000 2.641 159 S HA 0.020 4.492 4.470 0.002 0.000 0.239 159 S C 1.397 175.978 174.600 -0.032 0.000 0.972 159 S CA 0.542 58.722 58.200 -0.033 0.000 0.954 159 S CB -0.952 62.222 63.200 -0.042 0.000 0.767 159 S HN 1.055 nan 8.310 nan 0.000 0.539 160 S N -0.271 115.411 115.700 -0.028 0.000 3.102 160 S HA 0.235 4.707 4.470 0.002 0.000 0.265 160 S C 0.404 174.992 174.600 -0.019 0.000 1.072 160 S CA 0.193 58.379 58.200 -0.023 0.000 0.946 160 S CB -0.111 63.073 63.200 -0.027 0.000 0.901 160 S HN 0.609 nan 8.310 nan 0.000 0.437 161 S N 1.056 116.743 115.700 -0.021 0.000 2.600 161 S HA 0.693 5.164 4.470 0.002 0.000 0.300 161 S C -0.675 173.914 174.600 -0.019 0.000 1.087 161 S CA -0.504 57.685 58.200 -0.019 0.000 0.965 161 S CB 1.563 64.750 63.200 -0.021 0.000 1.089 161 S HN 0.153 nan 8.310 nan 0.000 0.496 162 T N 2.357 116.901 114.554 -0.017 0.000 3.477 162 T HA 0.339 4.691 4.350 0.002 0.000 0.347 162 T C 0.042 174.731 174.700 -0.018 0.000 1.567 162 T CA -0.208 61.883 62.100 -0.014 0.000 1.169 162 T CB -0.976 67.888 68.868 -0.006 0.000 1.196 162 T HN 0.538 nan 8.240 nan 0.000 0.768 163 I N 3.220 123.777 120.570 -0.020 0.000 2.452 163 I HA 0.150 4.322 4.170 0.002 0.000 0.287 163 I C 0.319 176.424 176.117 -0.019 0.000 1.079 163 I CA -0.511 60.775 61.300 -0.023 0.000 1.387 163 I CB 0.665 38.651 38.000 -0.023 0.000 1.404 163 I HN 0.338 nan 8.210 nan 0.000 0.522 164 L N 8.817 130.026 121.223 -0.023 0.000 2.436 164 L HA 0.204 4.546 4.340 0.002 0.000 0.265 164 L C 0.711 177.579 176.870 -0.005 0.000 1.168 164 L CA 0.645 55.478 54.840 -0.012 0.000 0.815 164 L CB 0.376 42.415 42.059 -0.033 0.000 1.109 164 L HN 0.521 nan 8.230 nan 0.000 0.462 165 K N 1.826 122.232 120.400 0.009 0.000 2.474 165 K HA 0.219 4.540 4.320 0.002 0.000 0.204 165 K C -0.526 176.081 176.600 0.011 0.000 1.220 165 K CA 0.174 56.462 56.287 0.002 0.000 0.966 165 K CB 0.808 33.302 32.500 -0.010 0.000 1.049 165 K HN 0.720 nan 8.250 nan 0.000 0.554 166 Q N 0.939 120.759 119.800 0.034 0.000 2.913 166 Q HA 0.096 4.438 4.340 0.002 0.000 0.208 166 Q C -1.790 174.254 176.000 0.074 0.000 0.848 166 Q CA -0.178 55.647 55.803 0.036 0.000 1.227 166 Q CB 1.148 29.892 28.738 0.011 0.000 1.647 166 Q HN -0.099 nan 8.270 nan 0.000 0.591 167 K N 5.464 125.922 120.400 0.097 0.000 2.338 167 K HA 0.331 4.652 4.320 0.002 0.000 0.290 167 K C -0.685 175.951 176.600 0.060 0.000 1.069 167 K CA -0.000 56.383 56.287 0.161 0.000 0.941 167 K CB 0.341 32.940 32.500 0.165 0.000 1.023 167 K HN 0.560 nan 8.250 nan 0.000 0.477 168 I N 4.838 125.407 120.570 -0.002 0.000 2.460 168 I HA 0.324 4.495 4.170 0.002 0.000 0.298 168 I C 0.039 176.133 176.117 -0.038 0.000 0.989 168 I CA -0.527 60.709 61.300 -0.106 0.000 1.173 168 I CB 1.629 39.452 38.000 -0.295 0.000 1.338 168 I HN 0.774 nan 8.210 nan 0.000 0.456 180 D N 0.195 120.602 120.400 0.012 0.000 2.175 180 D HA 0.509 5.151 4.640 0.002 0.000 0.248 180 D C 1.154 177.459 176.300 0.008 0.000 1.047 180 D CA -0.696 53.310 54.000 0.009 0.000 0.883 180 D CB 1.797 42.590 40.800 -0.013 0.000 1.180 180 D HN 0.341 nan 8.370 nan 0.000 0.438 181 V N 3.244 123.166 119.914 0.012 0.000 3.380 181 V HA -0.078 4.044 4.120 0.002 0.000 0.268 181 V C 1.675 177.752 176.094 -0.028 0.000 1.168 181 V CA 0.629 62.940 62.300 0.020 0.000 1.156 181 V CB -0.372 31.438 31.823 -0.021 0.000 0.785 181 V HN 0.600 nan 8.190 nan 0.000 0.487 182 L N -0.378 120.793 121.223 -0.088 0.000 2.529 182 L HA 0.222 4.564 4.340 0.002 0.000 0.223 182 L C 0.973 177.819 176.870 -0.039 0.000 1.113 182 L CA 0.923 55.684 54.840 -0.131 0.000 0.861 182 L CB -0.376 41.530 42.059 -0.254 0.000 1.012 182 L HN 0.327 nan 8.230 nan 0.000 0.461 183 K N -0.162 120.239 120.400 0.002 0.000 2.143 183 K HA 0.159 4.481 4.320 0.002 0.000 0.272 183 K C -0.245 176.419 176.600 0.107 0.000 1.001 183 K CA -0.762 55.558 56.287 0.055 0.000 0.915 183 K CB 1.447 33.972 32.500 0.042 0.000 1.047 183 K HN -0.257 nan 8.250 nan 0.000 0.458 184 F N 1.951 121.914 119.950 0.022 0.000 2.633 184 F HA -0.059 4.470 4.527 0.002 0.000 0.338 184 F C 0.299 176.128 175.800 0.048 0.000 1.206 184 F CA 1.031 59.060 58.000 0.049 0.000 1.378 184 F CB 0.529 39.552 39.000 0.039 0.000 1.116 184 F HN 0.554 nan 8.300 nan 0.000 0.615 185 D N 1.554 121.253 120.400 -1.168 0.000 2.685 185 D HA 0.135 4.777 4.640 0.002 0.000 0.236 185 D C -0.085 175.636 176.300 -0.966 0.000 1.233 185 D CA -0.392 53.168 54.000 -0.733 0.000 0.760 185 D CB 1.291 41.900 40.800 -0.317 0.000 1.410 185 D HN 0.447 nan 8.370 nan 0.000 0.439 186 E N 0.860 120.814 120.200 -0.410 0.000 2.285 186 E HA -0.012 4.339 4.350 0.002 0.000 0.194 186 E C 0.793 177.303 176.600 -0.150 0.000 0.997 186 E CA 0.873 57.154 56.400 -0.197 0.000 0.845 186 E CB 0.255 29.947 29.700 -0.012 0.000 0.782 186 E HN 0.241 nan 8.360 nan 0.000 0.491 187 K N -0.730 119.569 120.400 -0.167 0.000 2.379 187 K HA 0.023 4.344 4.320 0.002 0.000 0.194 187 K C 1.899 178.398 176.600 -0.169 0.000 1.031 187 K CA 0.819 57.033 56.287 -0.121 0.000 1.037 187 K CB -0.003 32.436 32.500 -0.102 0.000 0.824 187 K HN 0.190 nan 8.250 nan 0.000 0.516 188 T N -1.412 112.988 114.554 -0.255 0.000 2.781 188 T HA 0.017 4.369 4.350 0.002 0.000 0.252 188 T C 1.610 176.198 174.700 -0.186 0.000 1.039 188 T CA 0.498 62.393 62.100 -0.342 0.000 1.147 188 T CB -0.177 68.560 68.868 -0.219 0.000 0.865 188 T HN -0.044 nan 8.240 nan 0.000 0.423 189 E N 1.019 121.191 120.200 -0.045 0.000 2.472 189 E HA -0.036 4.316 4.350 0.002 0.000 0.200 189 E C 1.968 178.658 176.600 0.150 0.000 1.046 189 E CA 0.472 57.012 56.400 0.234 0.000 0.871 189 E CB -0.020 29.849 29.700 0.281 0.000 0.806 189 E HN 0.647 nan 8.360 nan 0.000 0.533 190 K N 0.124 120.550 120.400 0.042 0.000 2.029 190 K HA -0.097 4.225 4.320 0.002 0.000 0.205 190 K C 2.023 178.648 176.600 0.041 0.000 1.042 190 K CA 0.518 56.818 56.287 0.022 0.000 0.949 190 K CB -0.309 32.193 32.500 0.003 0.000 0.740 190 K HN -0.012 nan 8.250 nan 0.000 0.442 191 F N 1.127 120.987 119.950 -0.150 0.000 2.085 191 F HA -0.352 4.176 4.527 0.002 0.000 0.299 191 F C 1.670 177.416 175.800 -0.089 0.000 1.096 191 F CA 1.925 59.810 58.000 -0.192 0.000 1.227 191 F CB -0.387 38.386 39.000 -0.379 0.000 0.983 191 F HN 0.153 nan 8.300 nan 0.000 0.482 192 Y N 0.220 120.726 120.300 0.344 0.000 2.089 192 Y HA -0.228 4.323 4.550 0.002 0.000 0.282 192 Y C 2.522 178.562 175.900 0.234 0.000 1.139 192 Y CA 1.548 59.847 58.100 0.332 0.000 1.123 192 Y CB -0.589 38.147 38.460 0.460 0.000 0.980 192 Y HN -0.097 nan 8.280 nan 0.000 0.493 193 K N 0.120 120.669 120.400 0.248 0.000 2.286 193 K HA -0.217 4.105 4.320 0.002 0.000 0.203 193 K C 2.114 178.736 176.600 0.036 0.000 1.045 193 K CA 0.806 57.038 56.287 -0.092 0.000 0.935 193 K CB -0.259 31.985 32.500 -0.425 0.000 0.737 193 K HN 0.341 nan 8.250 nan 0.000 0.460 194 A N 1.499 124.313 122.820 -0.010 0.000 1.843 194 A HA -0.093 4.229 4.320 0.002 0.000 0.213 194 A C 2.045 179.599 177.584 -0.051 0.000 1.202 194 A CA 0.832 52.826 52.037 -0.071 0.000 0.607 194 A CB -0.446 18.439 19.000 -0.192 0.000 0.847 194 A HN 0.112 nan 8.150 nan 0.000 0.445 195 I N -1.740 118.755 120.570 -0.126 0.000 2.087 195 I HA -0.359 3.812 4.170 0.002 0.000 0.240 195 I C 2.385 178.562 176.117 0.100 0.000 1.054 195 I CA 2.335 63.607 61.300 -0.046 0.000 1.311 195 I CB -0.691 37.305 38.000 -0.006 0.000 1.024 195 I HN 0.556 nan 8.210 nan 0.000 0.402 196 Y N 2.220 122.575 120.300 0.092 0.000 1.888 196 Y HA -0.490 4.061 4.550 0.003 0.000 0.236 196 Y C 3.025 178.979 175.900 0.090 0.000 1.145 196 Y CA 2.941 61.117 58.100 0.128 0.000 1.055 196 Y CB -0.707 37.867 38.460 0.189 0.000 0.893 196 Y HN 0.340 nan 8.280 nan 0.000 0.506 197 S N 0.451 116.377 115.700 0.375 0.000 2.365 197 S HA -0.321 4.151 4.470 0.002 0.000 0.225 197 S C 2.193 176.845 174.600 0.087 0.000 1.039 197 S CA 1.494 59.832 58.200 0.230 0.000 1.033 197 S CB -1.543 61.760 63.200 0.170 0.000 0.887 197 S HN 0.664 nan 8.310 nan 0.000 0.447 198 A N 1.537 124.390 122.820 0.054 0.000 2.032 198 A HA -0.041 4.280 4.320 0.002 0.000 0.221 198 A C 2.268 179.858 177.584 0.010 0.000 1.165 198 A CA 1.808 53.855 52.037 0.017 0.000 0.645 198 A CB -0.751 18.243 19.000 -0.009 0.000 0.807 198 A HN 0.611 nan 8.150 nan 0.000 0.453 199 M N -0.419 119.192 119.600 0.019 0.000 2.115 199 M HA -0.089 4.392 4.480 0.002 0.000 0.261 199 M C 2.155 178.481 176.300 0.043 0.000 1.079 199 M CA 1.820 57.138 55.300 0.030 0.000 1.143 199 M CB -0.282 32.368 32.600 0.082 0.000 1.332 199 M HN 0.509 nan 8.290 nan 0.000 0.421 200 K N 0.419 120.880 120.400 0.101 0.000 2.442 200 K HA -0.140 4.181 4.320 0.002 0.000 0.198 200 K C 1.806 178.457 176.600 0.086 0.000 1.044 200 K CA 1.054 57.476 56.287 0.225 0.000 0.948 200 K CB -0.196 32.407 32.500 0.172 0.000 0.762 200 K HN 0.293 nan 8.250 nan 0.000 0.472 201 K N 1.478 121.899 120.400 0.036 0.000 2.017 201 K HA -0.090 4.231 4.320 0.002 0.000 0.207 201 K C 0.988 177.567 176.600 -0.035 0.000 1.035 201 K CA 1.382 57.675 56.287 0.011 0.000 0.947 201 K CB 0.032 32.543 32.500 0.018 0.000 0.749 201 K HN 0.014 nan 8.250 nan 0.000 0.443 202 D N 0.952 121.324 120.400 -0.046 0.000 2.378 202 D HA 0.070 4.711 4.640 0.002 0.000 0.227 202 D C 0.186 176.408 176.300 -0.130 0.000 1.012 202 D CA 0.574 54.534 54.000 -0.066 0.000 0.905 202 D CB 0.147 40.921 40.800 -0.042 0.000 0.895 202 D HN 0.175 nan 8.370 nan 0.000 0.532 203 L N -0.223 120.861 121.223 -0.231 0.000 2.354 203 L HA 0.366 4.707 4.340 0.002 0.000 0.264 203 L C 0.120 176.625 176.870 -0.608 0.000 1.008 203 L CA -0.729 53.848 54.840 -0.437 0.000 0.819 203 L CB 2.432 44.131 42.059 -0.600 0.000 1.339 203 L HN -0.305 nan 8.230 nan 0.000 0.420 204 N N 0.963 119.327 118.700 -0.559 0.000 2.706 204 N HA 0.308 5.050 4.740 0.002 0.000 0.240 204 N C 0.067 175.345 175.510 -0.386 0.000 1.039 204 N CA -0.343 52.467 53.050 -0.400 0.000 0.888 204 N CB 0.579 38.929 38.487 -0.228 0.000 1.128 204 N HN 0.498 nan 8.380 nan 0.000 0.512 205 F N 0.673 120.576 119.950 -0.079 0.000 2.771 205 F HA -0.003 4.525 4.527 0.002 0.000 0.299 205 F C 1.589 177.340 175.800 -0.083 0.000 1.177 205 F CA 0.052 58.001 58.000 -0.085 0.000 1.450 205 F CB 0.241 39.208 39.000 -0.055 0.000 1.114 205 F HN 0.395 nan 8.300 nan 0.000 0.587 206 D N 0.170 120.578 120.400 0.014 0.000 2.137 206 D HA -0.067 4.574 4.640 0.002 0.000 0.202 206 D C 2.067 178.308 176.300 -0.098 0.000 0.970 206 D CA 1.062 55.039 54.000 -0.038 0.000 0.837 206 D CB -0.027 40.718 40.800 -0.092 0.000 0.981 206 D HN 0.051 nan 8.370 nan 0.000 0.475 207 K N -0.083 120.212 120.400 -0.175 0.000 2.361 207 K HA 0.197 4.519 4.320 0.002 0.000 0.194 207 K C 0.728 177.248 176.600 -0.133 0.000 1.032 207 K CA -0.097 56.069 56.287 -0.201 0.000 1.048 207 K CB 0.686 32.976 32.500 -0.349 0.000 0.842 207 K HN 0.181 nan 8.250 nan 0.000 0.526 208 L N 0.806 121.956 121.223 -0.122 0.000 2.418 208 L HA 0.112 4.453 4.340 0.002 0.000 0.265 208 L C 1.079 177.892 176.870 -0.095 0.000 1.143 208 L CA 0.021 54.794 54.840 -0.113 0.000 0.809 208 L CB 0.679 42.663 42.059 -0.126 0.000 1.124 208 L HN -0.116 nan 8.230 nan 0.000 0.456 209 K N -0.611 119.716 120.400 -0.121 0.000 2.464 209 K HA 0.195 4.516 4.320 0.002 0.000 0.206 209 K C -0.573 175.934 176.600 -0.155 0.000 1.186 209 K CA 0.236 56.441 56.287 -0.137 0.000 0.990 209 K CB 1.121 33.509 32.500 -0.187 0.000 1.003 209 K HN 0.572 nan 8.250 nan 0.000 0.562 210 T N 0.915 115.373 114.554 -0.160 0.000 2.921 210 T HA 0.538 4.890 4.350 0.002 0.000 0.297 210 T C -0.823 173.782 174.700 -0.157 0.000 1.013 210 T CA -0.572 61.432 62.100 -0.160 0.000 0.990 210 T CB 1.664 70.431 68.868 -0.168 0.000 1.023 210 T HN -0.062 nan 8.240 nan 0.000 0.447 211 I N 3.764 124.219 120.570 -0.191 0.000 2.439 211 I HA 0.467 4.638 4.170 0.002 0.000 0.285 211 I C -0.679 175.464 176.117 0.043 0.000 1.021 211 I CA -0.865 60.335 61.300 -0.167 0.000 1.091 211 I CB 1.606 39.312 38.000 -0.491 0.000 1.242 211 I HN 0.486 nan 8.210 nan 0.000 0.439 212 I N 6.804 127.437 120.570 0.106 0.000 2.359 212 I HA 0.389 4.561 4.170 0.002 0.000 0.294 212 I C -0.468 175.753 176.117 0.173 0.000 0.987 212 I CA -0.530 60.887 61.300 0.196 0.000 1.225 212 I CB 1.505 39.608 38.000 0.171 0.000 1.366 212 I HN 0.334 nan 8.210 nan 0.000 0.466 213 L N 7.051 128.377 121.223 0.171 0.000 2.318 213 L HA 0.516 4.857 4.340 0.002 0.000 0.277 213 L C -0.675 176.238 176.870 0.071 0.000 1.008 213 L CA -0.576 54.347 54.840 0.138 0.000 0.846 213 L CB 1.115 43.275 42.059 0.167 0.000 1.220 213 L HN 0.705 nan 8.230 nan 0.000 0.423 214 C N 1.061 120.404 119.300 0.072 0.000 2.563 214 C HA 0.977 5.438 4.460 0.002 0.000 0.314 214 C C 0.100 175.140 174.990 0.084 0.000 1.199 214 C CA -0.885 58.162 59.018 0.048 0.000 1.564 214 C CB 1.096 28.841 27.740 0.009 0.000 2.173 214 C HN 0.864 nan 8.230 nan 0.000 0.485 215 S N 1.434 117.201 115.700 0.111 0.000 2.535 215 S HA 0.725 5.196 4.470 0.002 0.000 0.272 215 S C -3.420 171.303 174.600 0.206 0.000 1.149 215 S CA -0.757 57.537 58.200 0.155 0.000 0.888 215 S CB 1.950 65.293 63.200 0.238 0.000 1.110 215 S HN 0.781 nan 8.310 nan 0.000 0.463 216 P HA 0.467 nan 4.420 nan 0.000 0.269 216 P C 0.758 178.205 177.300 0.244 0.000 1.263 216 P CA 1.117 64.362 63.100 0.241 0.000 0.813 216 P CB -0.077 31.720 31.700 0.162 0.000 0.868 217 G N 3.208 112.033 108.800 0.042 0.000 2.422 217 G HA2 -0.199 3.762 3.960 0.002 0.000 0.607 217 G HA3 -0.199 3.762 3.960 0.002 0.000 0.607 217 G C -0.044 174.656 174.900 -0.333 0.000 1.270 217 G CA -0.816 44.142 45.100 -0.238 0.000 0.992 217 G HN 0.152 nan 8.290 nan 0.000 0.499 218 F N 0.344 120.072 119.950 -0.370 0.000 2.722 218 F HA 0.141 4.671 4.527 0.004 0.000 0.298 218 F C 2.416 178.099 175.800 -0.195 0.000 1.175 218 F CA 1.268 59.108 58.000 -0.267 0.000 1.462 218 F CB -0.583 38.246 39.000 -0.285 0.000 1.111 218 F HN 0.473 nan 8.300 nan 0.000 0.592 219 Y N -0.115 120.285 120.300 0.166 0.000 2.165 219 Y HA -0.293 4.258 4.550 0.002 0.000 0.286 219 Y C 2.548 178.529 175.900 0.135 0.000 1.155 219 Y CA 0.942 59.131 58.100 0.149 0.000 1.164 219 Y CB -0.846 37.672 38.460 0.097 0.000 0.978 219 Y HN 0.079 nan 8.280 nan 0.000 0.513 220 A N 0.458 123.424 122.820 0.244 0.000 1.858 220 A HA -0.212 4.110 4.320 0.002 0.000 0.216 220 A C 2.171 179.819 177.584 0.106 0.000 1.190 220 A CA 1.860 53.994 52.037 0.161 0.000 0.617 220 A CB -0.590 18.479 19.000 0.115 0.000 0.827 220 A HN 0.368 nan 8.150 nan 0.000 0.443 221 K N -0.470 119.983 120.400 0.088 0.000 2.032 221 K HA -0.149 4.173 4.320 0.002 0.000 0.209 221 K C 1.874 178.481 176.600 0.012 0.000 1.048 221 K CA 1.783 58.102 56.287 0.054 0.000 0.927 221 K CB -0.512 32.036 32.500 0.079 0.000 0.712 221 K HN 0.582 nan 8.250 nan 0.000 0.441 222 I N 1.089 121.672 120.570 0.020 0.000 2.194 222 I HA -0.300 3.872 4.170 0.002 0.000 0.246 222 I C 2.391 178.375 176.117 -0.222 0.000 1.093 222 I CA 0.804 62.053 61.300 -0.084 0.000 1.355 222 I CB -0.368 37.621 38.000 -0.018 0.000 1.046 222 I HN 0.145 nan 8.210 nan 0.000 0.413 223 L N 0.468 121.638 121.223 -0.088 0.000 2.131 223 L HA -0.184 4.158 4.340 0.002 0.000 0.210 223 L C 2.324 179.137 176.870 -0.095 0.000 1.092 223 L CA 1.735 56.529 54.840 -0.077 0.000 0.759 223 L CB -0.591 41.568 42.059 0.167 0.000 0.903 223 L HN 0.229 nan 8.230 nan 0.000 0.435 224 M N -0.624 118.941 119.600 -0.057 0.000 2.132 224 M HA -0.159 4.323 4.480 0.002 0.000 0.263 224 M C 1.725 177.991 176.300 -0.057 0.000 1.065 224 M CA 1.850 57.115 55.300 -0.058 0.000 1.122 224 M CB -0.574 32.034 32.600 0.014 0.000 1.365 224 M HN 0.237 nan 8.290 nan 0.000 0.411 225 D N -0.147 120.200 120.400 -0.089 0.000 2.137 225 D HA -0.091 4.550 4.640 0.002 0.000 0.202 225 D C 1.900 178.060 176.300 -0.234 0.000 0.970 225 D CA 0.878 54.822 54.000 -0.094 0.000 0.837 225 D CB -0.114 40.621 40.800 -0.108 0.000 0.981 225 D HN 0.271 nan 8.370 nan 0.000 0.475 226 K N 0.761 120.934 120.400 -0.379 0.000 2.089 226 K HA -0.158 4.164 4.320 0.002 0.000 0.210 226 K C 2.323 178.425 176.600 -0.830 0.000 1.048 226 K CA 0.550 56.428 56.287 -0.681 0.000 0.926 226 K CB -0.573 31.540 32.500 -0.646 0.000 0.714 226 K HN 0.297 nan 8.250 nan 0.000 0.448 227 I N -0.083 120.266 120.570 -0.369 0.000 2.099 227 I HA -0.278 3.893 4.170 0.002 0.000 0.239 227 I C 2.076 178.036 176.117 -0.261 0.000 1.066 227 I CA 1.395 62.578 61.300 -0.195 0.000 1.324 227 I CB -0.251 37.517 38.000 -0.387 0.000 1.037 227 I HN -0.034 nan 8.210 nan 0.000 0.401 228 F N 0.535 120.341 119.950 -0.239 0.000 2.451 228 F HA -0.169 4.358 4.527 0.002 0.000 0.299 228 F C 2.526 178.220 175.800 -0.177 0.000 1.101 228 F CA 1.045 58.931 58.000 -0.190 0.000 1.436 228 F CB -0.517 38.357 39.000 -0.210 0.000 1.074 228 F HN 0.174 nan 8.300 nan 0.000 0.553 229 Q N -0.413 119.296 119.800 -0.152 0.000 1.990 229 Q HA -0.217 4.125 4.340 0.002 0.000 0.200 229 Q C 1.952 177.870 176.000 -0.136 0.000 0.980 229 Q CA 1.875 57.549 55.803 -0.215 0.000 0.832 229 Q CB -0.314 28.178 28.738 -0.411 0.000 0.897 229 Q HN 0.393 nan 8.270 nan 0.000 0.427 230 Y N 0.054 120.289 120.300 -0.108 0.000 2.352 230 Y HA -0.009 4.543 4.550 0.003 0.000 0.292 230 Y C 2.275 178.082 175.900 -0.155 0.000 1.136 230 Y CA 0.558 58.502 58.100 -0.260 0.000 1.227 230 Y CB -1.148 36.884 38.460 -0.714 0.000 0.991 230 Y HN 0.266 nan 8.280 nan 0.000 0.545 231 A N 0.736 123.623 122.820 0.112 0.000 1.883 231 A HA -0.240 4.081 4.320 0.002 0.000 0.217 231 A C 2.022 179.626 177.584 0.034 0.000 1.186 231 A CA 2.001 54.110 52.037 0.120 0.000 0.624 231 A CB -0.661 18.384 19.000 0.074 0.000 0.822 231 A HN 0.546 nan 8.150 nan 0.000 0.444 232 E N -0.158 120.036 120.200 -0.009 0.000 2.285 232 E HA -0.103 4.249 4.350 0.002 0.000 0.194 232 E C 1.781 178.194 176.600 -0.312 0.000 0.997 232 E CA 0.914 57.254 56.400 -0.099 0.000 0.845 232 E CB -0.121 29.551 29.700 -0.046 0.000 0.782 232 E HN 0.751 nan 8.360 nan 0.000 0.491 233 E N 1.358 121.437 120.200 -0.201 0.000 2.047 233 E HA -0.172 4.179 4.350 0.002 0.000 0.191 233 E C 1.595 178.010 176.600 -0.308 0.000 0.987 233 E CA 1.105 57.369 56.400 -0.226 0.000 0.799 233 E CB 0.022 29.676 29.700 -0.076 0.000 0.752 233 E HN 0.328 nan 8.360 nan 0.000 0.449 234 E N -0.057 120.058 120.200 -0.142 0.000 2.478 234 E HA -0.019 4.332 4.350 0.002 0.000 0.194 234 E C -0.527 176.173 176.600 0.167 0.000 1.045 234 E CA 0.055 56.476 56.400 0.035 0.000 0.868 234 E CB 0.025 29.783 29.700 0.097 0.000 0.885 234 E HN 0.349 nan 8.360 nan 0.000 0.505 235 H N 0.039 119.146 119.070 0.062 0.000 2.692 235 H HA -0.152 4.406 4.556 0.002 0.000 0.316 235 H C -0.124 175.243 175.328 0.065 0.000 1.176 235 H CA 0.327 56.411 56.048 0.060 0.000 1.142 235 H CB -2.080 27.710 29.762 0.047 0.000 1.475 235 H HN 0.134 nan 8.280 nan 0.000 0.423 236 N N 1.492 120.281 118.700 0.148 0.000 3.050 236 N HA 0.021 4.762 4.740 0.002 0.000 0.289 236 N C 1.078 176.635 175.510 0.078 0.000 1.209 236 N CA -0.033 53.086 53.050 0.114 0.000 1.154 236 N CB 0.204 38.758 38.487 0.111 0.000 1.444 236 N HN 0.390 nan 8.380 nan 0.000 0.529 237 K N 0.781 121.237 120.400 0.094 0.000 2.589 237 K HA -0.180 4.141 4.320 0.002 0.000 0.195 237 K C 1.407 178.043 176.600 0.060 0.000 1.040 237 K CA 0.810 57.147 56.287 0.084 0.000 0.950 237 K CB 0.200 32.752 32.500 0.086 0.000 0.781 237 K HN 0.574 nan 8.250 nan 0.000 0.486 238 K N -0.003 120.417 120.400 0.033 0.000 2.217 238 K HA -0.073 4.248 4.320 0.002 0.000 0.202 238 K C 1.540 178.096 176.600 -0.074 0.000 1.051 238 K CA 1.191 57.484 56.287 0.009 0.000 0.952 238 K CB 0.093 32.613 32.500 0.033 0.000 0.736 238 K HN 0.084 nan 8.250 nan 0.000 0.453 239 I N 0.365 120.866 120.570 -0.116 0.000 3.172 239 I HA -0.025 4.147 4.170 0.002 0.000 0.278 239 I C 1.950 178.139 176.117 0.119 0.000 1.174 239 I CA 0.105 61.315 61.300 -0.150 0.000 1.445 239 I CB 0.076 37.868 38.000 -0.347 0.000 1.175 239 I HN 0.028 nan 8.210 nan 0.000 0.447 240 L N 0.758 122.067 121.223 0.144 0.000 2.217 240 L HA -0.139 4.202 4.340 0.002 0.000 0.211 240 L C 1.761 178.748 176.870 0.195 0.000 1.107 240 L CA 0.965 55.953 54.840 0.247 0.000 0.783 240 L CB -0.493 41.668 42.059 0.171 0.000 0.919 240 L HN 0.256 nan 8.230 nan 0.000 0.442 241 D N -0.121 120.367 120.400 0.146 0.000 2.183 241 D HA -0.087 4.554 4.640 0.002 0.000 0.203 241 D C 0.877 177.264 176.300 0.145 0.000 0.969 241 D CA 0.975 55.049 54.000 0.124 0.000 0.842 241 D CB -0.096 40.765 40.800 0.102 0.000 0.957 241 D HN 0.277 nan 8.370 nan 0.000 0.484 242 N N 1.284 120.094 118.700 0.185 0.000 3.025 242 N HA 0.084 4.826 4.740 0.002 0.000 0.315 242 N C 0.412 176.156 175.510 0.390 0.000 1.511 242 N CA -0.024 53.151 53.050 0.208 0.000 1.097 242 N CB 0.819 39.388 38.487 0.136 0.000 1.395 242 N HN 0.208 nan 8.380 nan 0.000 0.511 243 K N -0.426 120.181 120.400 0.346 0.000 2.504 243 K HA 0.025 4.347 4.320 0.002 0.000 0.195 243 K C 1.502 178.294 176.600 0.320 0.000 1.036 243 K CA 0.413 56.918 56.287 0.364 0.000 0.984 243 K CB 0.379 32.820 32.500 -0.098 0.000 0.788 243 K HN 0.155 nan 8.250 nan 0.000 0.488 244 G N 1.531 110.478 108.800 0.246 0.000 3.690 244 G HA2 0.087 4.049 3.960 0.002 0.000 0.283 244 G HA3 0.087 4.049 3.960 0.002 0.000 0.283 244 G C 0.987 175.979 174.900 0.154 0.000 1.057 244 G CA -0.346 44.863 45.100 0.181 0.000 0.821 244 G HN 0.245 nan 8.290 nan 0.000 0.526 245 M N -2.300 117.392 119.600 0.154 0.000 2.382 245 M HA 0.547 5.028 4.480 0.002 0.000 0.247 245 M C -0.377 175.881 176.300 -0.070 0.000 1.104 245 M CA -0.121 55.169 55.300 -0.016 0.000 1.030 245 M CB 0.249 32.776 32.600 -0.123 0.000 1.424 245 M HN -0.111 nan 8.290 nan 0.000 0.486 246 F N 1.492 121.552 119.950 0.184 0.000 2.396 246 F HA 0.530 5.058 4.527 0.002 0.000 0.343 246 F C -0.540 175.418 175.800 0.264 0.000 1.104 246 F CA -0.634 57.495 58.000 0.214 0.000 1.161 246 F CB 0.959 40.117 39.000 0.263 0.000 1.146 246 F HN 0.004 nan 8.300 nan 0.000 0.522 247 F N 4.565 124.653 119.950 0.230 0.000 2.562 247 F HA 0.633 5.160 4.527 -0.000 0.000 0.319 247 F C -1.432 174.434 175.800 0.110 0.000 1.154 247 F CA -1.205 56.868 58.000 0.123 0.000 0.931 247 F CB 0.774 39.792 39.000 0.029 0.000 1.198 247 F HN 0.199 nan 8.300 nan 0.000 0.444 248 I N 5.518 125.852 120.570 -0.392 0.000 2.359 248 I HA 0.732 4.904 4.170 0.002 0.000 0.294 248 I C -0.112 175.679 176.117 -0.542 0.000 0.987 248 I CA -0.188 60.933 61.300 -0.298 0.000 1.225 248 I CB 1.419 39.357 38.000 -0.103 0.000 1.366 248 I HN 0.724 nan 8.210 nan 0.000 0.466 249 A N 5.103 127.737 122.820 -0.311 0.000 2.527 249 A HA 0.618 4.939 4.320 0.002 0.000 0.293 249 A C -1.228 176.384 177.584 0.048 0.000 1.117 249 A CA -0.562 51.335 52.037 -0.234 0.000 0.723 249 A CB 1.386 20.116 19.000 -0.450 0.000 1.313 249 A HN 0.777 nan 8.150 nan 0.000 0.411 250 H N -0.284 118.847 119.070 0.100 0.000 2.472 250 H HA 0.635 5.191 4.556 0.001 0.000 0.338 250 H C -0.756 174.638 175.328 0.111 0.000 1.133 250 H CA -0.200 55.899 56.048 0.086 0.000 1.216 250 H CB 1.438 31.240 29.762 0.068 0.000 1.497 250 H HN 1.045 nan 8.280 nan 0.000 0.500 251 C N 2.758 121.808 119.300 -0.418 0.000 3.090 251 C HA 0.343 4.804 4.460 0.002 0.000 0.305 251 C C 1.919 176.743 174.990 -0.276 0.000 1.292 251 C CA -0.168 58.577 59.018 -0.456 0.000 1.482 251 C CB 1.130 28.793 27.740 -0.128 0.000 1.897 251 C HN 0.927 nan 8.230 nan 0.000 0.469 252 S N 1.361 116.971 115.700 -0.150 0.000 2.356 252 S HA 0.009 4.481 4.470 0.002 0.000 0.223 252 S C 0.672 175.319 174.600 0.078 0.000 1.032 252 S CA 1.691 59.922 58.200 0.052 0.000 1.005 252 S CB -0.983 62.252 63.200 0.059 0.000 0.867 252 S HN 1.339 nan 8.310 nan 0.000 0.449 253 T N -1.716 112.876 114.554 0.064 0.000 2.885 253 T HA 0.710 5.061 4.350 0.002 0.000 0.285 253 T C 0.671 175.383 174.700 0.018 0.000 1.019 253 T CA -0.346 61.797 62.100 0.071 0.000 1.010 253 T CB 1.627 70.609 68.868 0.191 0.000 1.022 253 T HN 0.226 nan 8.240 nan 0.000 0.466 254 G N 0.584 109.315 108.800 -0.114 0.000 3.279 254 G HA2 0.255 4.216 3.960 0.002 0.000 0.230 254 G HA3 0.255 4.216 3.960 0.002 0.000 0.230 254 G C -0.250 174.546 174.900 -0.173 0.000 1.230 254 G CA -0.235 44.771 45.100 -0.156 0.000 0.891 254 G HN 0.706 nan 8.290 nan 0.000 0.518 255 Y N -1.211 119.175 120.300 0.143 0.000 2.453 255 Y HA 0.295 4.846 4.550 0.001 0.000 0.344 255 Y C 1.620 177.602 175.900 0.136 0.000 1.323 255 Y CA -1.295 56.923 58.100 0.196 0.000 1.526 255 Y CB 0.714 39.237 38.460 0.104 0.000 1.603 255 Y HN -0.188 nan 8.280 nan 0.000 0.563 256 L N 0.455 121.822 121.223 0.242 0.000 2.265 256 L HA -0.206 4.135 4.340 0.002 0.000 0.215 256 L C 1.894 178.819 176.870 0.092 0.000 1.117 256 L CA 1.552 56.451 54.840 0.098 0.000 0.782 256 L CB -1.185 40.872 42.059 -0.004 0.000 0.914 256 L HN 0.773 nan 8.230 nan 0.000 0.441 257 Q N -0.367 119.503 119.800 0.115 0.000 2.077 257 Q HA -0.192 4.149 4.340 0.002 0.000 0.206 257 Q C 2.267 178.305 176.000 0.063 0.000 0.989 257 Q CA 1.935 57.786 55.803 0.079 0.000 0.853 257 Q CB -0.768 28.025 28.738 0.092 0.000 0.907 257 Q HN 0.553 nan 8.270 nan 0.000 0.418 258 G N 1.388 110.232 108.800 0.073 0.000 2.513 258 G HA2 -0.298 3.663 3.960 0.002 0.000 0.219 258 G HA3 -0.298 3.663 3.960 0.002 0.000 0.219 258 G C 1.306 176.223 174.900 0.029 0.000 1.160 258 G CA 1.306 46.429 45.100 0.038 0.000 0.767 258 G HN 0.300 nan 8.290 nan 0.000 0.571 259 I N 1.615 122.210 120.570 0.042 0.000 2.181 259 I HA -0.274 3.897 4.170 0.002 0.000 0.247 259 I C 2.095 178.225 176.117 0.022 0.000 1.081 259 I CA 1.941 63.259 61.300 0.031 0.000 1.340 259 I CB -1.427 36.593 38.000 0.033 0.000 1.036 259 I HN 0.367 nan 8.210 nan 0.000 0.417 260 N N 0.299 119.014 118.700 0.024 0.000 2.424 260 N HA -0.063 4.678 4.740 0.002 0.000 0.178 260 N C 1.618 177.146 175.510 0.030 0.000 1.060 260 N CA 0.243 53.307 53.050 0.023 0.000 0.901 260 N CB 0.038 38.537 38.487 0.020 0.000 0.979 260 N HN 0.486 nan 8.380 nan 0.000 0.451 261 E N 0.802 121.020 120.200 0.030 0.000 2.072 261 E HA -0.101 4.251 4.350 0.002 0.000 0.191 261 E C 1.835 178.480 176.600 0.075 0.000 0.985 261 E CA 0.952 57.375 56.400 0.038 0.000 0.801 261 E CB 0.117 29.822 29.700 0.009 0.000 0.750 261 E HN 0.155 nan 8.360 nan 0.000 0.452 262 V N 1.584 121.534 119.914 0.060 0.000 2.346 262 V HA -0.207 3.915 4.120 0.002 0.000 0.244 262 V C 2.363 178.503 176.094 0.075 0.000 1.037 262 V CA 1.208 63.552 62.300 0.073 0.000 1.029 262 V CB -0.472 31.322 31.823 -0.048 0.000 0.663 262 V HN 0.229 nan 8.190 nan 0.000 0.454 263 L N -0.154 121.088 121.223 0.032 0.000 2.089 263 L HA -0.240 4.102 4.340 0.002 0.000 0.213 263 L C 1.998 178.892 176.870 0.039 0.000 1.079 263 L CA 1.819 56.669 54.840 0.016 0.000 0.758 263 L CB -0.490 41.571 42.059 0.003 0.000 0.891 263 L HN 0.337 nan 8.230 nan 0.000 0.433 264 K N -1.096 119.339 120.400 0.058 0.000 2.399 264 K HA 0.095 4.416 4.320 0.002 0.000 0.204 264 K C 0.153 176.804 176.600 0.085 0.000 1.023 264 K CA -0.257 56.064 56.287 0.057 0.000 1.127 264 K CB 0.122 32.646 32.500 0.040 0.000 0.856 264 K HN 0.022 nan 8.250 nan 0.000 0.514 265 N N 1.838 120.624 118.700 0.142 0.000 2.406 265 N HA 0.108 4.849 4.740 0.002 0.000 0.251 265 N C -2.098 173.520 175.510 0.179 0.000 1.069 265 N CA -2.275 50.884 53.050 0.182 0.000 0.947 265 N CB 1.281 39.962 38.487 0.324 0.000 1.111 265 N HN -0.169 nan 8.380 nan 0.000 0.497 266 P HA -0.063 nan 4.420 nan 0.000 0.216 266 P C 0.206 177.545 177.300 0.066 0.000 1.153 266 P CA 1.001 64.144 63.100 0.071 0.000 0.848 266 P CB 0.259 31.982 31.700 0.039 0.000 0.787 267 L N -0.706 120.525 121.223 0.013 0.000 2.376 267 L HA 0.022 4.363 4.340 0.002 0.000 0.250 267 L C 0.290 177.099 176.870 -0.102 0.000 1.335 267 L CA 0.648 55.450 54.840 -0.063 0.000 1.214 267 L CB -0.784 41.185 42.059 -0.150 0.000 1.395 267 L HN 0.138 nan 8.230 nan 0.000 0.424 268 Y N -1.139 119.234 120.300 0.122 0.000 3.039 268 Y HA -0.069 4.482 4.550 0.002 0.000 0.350 268 Y C 1.674 177.603 175.900 0.048 0.000 0.913 268 Y CA -0.063 58.156 58.100 0.198 0.000 0.895 268 Y CB -0.656 37.954 38.460 0.250 0.000 1.350 268 Y HN 0.275 nan 8.280 nan 0.000 0.506 269 A N 0.859 123.787 122.820 0.180 0.000 1.835 269 A HA -0.200 4.121 4.320 0.002 0.000 0.215 269 A C 2.351 179.950 177.584 0.025 0.000 1.199 269 A CA 3.168 55.245 52.037 0.066 0.000 0.615 269 A CB -1.119 17.916 19.000 0.058 0.000 0.838 269 A HN 0.567 nan 8.150 nan 0.000 0.444 270 S N 0.300 116.031 115.700 0.052 0.000 2.380 270 S HA -0.235 4.237 4.470 0.002 0.000 0.229 270 S C 1.539 176.157 174.600 0.031 0.000 1.043 270 S CA 1.783 60.009 58.200 0.044 0.000 1.038 270 S CB -0.499 62.734 63.200 0.056 0.000 0.872 270 S HN 0.602 nan 8.310 nan 0.000 0.456 271 K N 0.198 120.625 120.400 0.045 0.000 2.458 271 K HA 0.280 4.601 4.320 0.002 0.000 0.194 271 K C 0.891 177.332 176.600 -0.266 0.000 1.024 271 K CA -0.078 56.224 56.287 0.025 0.000 1.108 271 K CB -0.070 32.576 32.500 0.242 0.000 0.846 271 K HN 0.266 nan 8.250 nan 0.000 0.518 272 L N 0.916 121.936 121.223 -0.337 0.000 2.375 272 L HA -0.032 4.310 4.340 0.002 0.000 0.215 272 L C 2.200 178.931 176.870 -0.233 0.000 1.108 272 L CA 1.336 55.903 54.840 -0.455 0.000 0.830 272 L CB -0.070 41.775 42.059 -0.358 0.000 0.959 272 L HN 0.102 nan 8.230 nan 0.000 0.457 273 Q N -0.575 119.165 119.800 -0.099 0.000 2.163 273 Q HA -0.092 4.249 4.340 0.002 0.000 0.198 273 Q C 1.534 177.590 176.000 0.093 0.000 0.954 273 Q CA 1.007 56.826 55.803 0.025 0.000 0.851 273 Q CB -0.036 28.763 28.738 0.101 0.000 0.928 273 Q HN 0.424 nan 8.270 nan 0.000 0.459 274 D N 0.235 120.666 120.400 0.051 0.000 2.178 274 D HA -0.116 4.525 4.640 0.002 0.000 0.201 274 D C 1.966 178.303 176.300 0.061 0.000 0.980 274 D CA 1.895 55.944 54.000 0.080 0.000 0.842 274 D CB -0.154 40.691 40.800 0.074 0.000 0.948 274 D HN 0.405 nan 8.370 nan 0.000 0.472 275 T N -1.768 112.782 114.554 -0.007 0.000 2.937 275 T HA -0.030 4.321 4.350 0.002 0.000 0.260 275 T C 1.807 176.452 174.700 -0.091 0.000 1.051 275 T CA 0.682 62.770 62.100 -0.020 0.000 1.141 275 T CB -0.041 68.813 68.868 -0.024 0.000 0.879 275 T HN 0.019 nan 8.240 nan 0.000 0.459 276 K N 0.627 120.912 120.400 -0.192 0.000 2.074 276 K HA -0.155 4.166 4.320 0.002 0.000 0.209 276 K C 0.668 177.000 176.600 -0.446 0.000 1.048 276 K CA 1.477 57.531 56.287 -0.388 0.000 0.926 276 K CB -0.262 31.878 32.500 -0.601 0.000 0.713 276 K HN 0.573 nan 8.250 nan 0.000 0.444 277 Y N 0.802 121.064 120.300 -0.064 0.000 2.708 277 Y HA 0.082 4.632 4.550 -0.000 0.000 0.287 277 Y C 1.810 177.698 175.900 -0.021 0.000 1.145 277 Y CA -0.138 57.934 58.100 -0.046 0.000 1.249 277 Y CB 0.298 38.724 38.460 -0.057 0.000 1.152 277 Y HN 0.163 nan 8.280 nan 0.000 0.532 278 S N 0.131 115.874 115.700 0.072 0.000 2.378 278 S HA -0.336 4.136 4.470 0.002 0.000 0.229 278 S C 1.843 176.485 174.600 0.071 0.000 1.052 278 S CA 1.726 59.967 58.200 0.069 0.000 1.084 278 S CB -0.249 62.983 63.200 0.053 0.000 0.950 278 S HN 0.502 nan 8.310 nan 0.000 0.440 279 K N 1.497 121.936 120.400 0.066 0.000 1.985 279 K HA -0.106 4.216 4.320 0.002 0.000 0.210 279 K C 2.554 179.176 176.600 0.038 0.000 1.047 279 K CA 1.453 57.776 56.287 0.062 0.000 0.932 279 K CB -0.351 32.193 32.500 0.074 0.000 0.716 279 K HN 0.610 nan 8.250 nan 0.000 0.439 280 E N 1.564 121.803 120.200 0.066 0.000 2.118 280 E HA -0.208 4.144 4.350 0.002 0.000 0.195 280 E C 2.076 178.683 176.600 0.011 0.000 0.992 280 E CA 1.254 57.674 56.400 0.034 0.000 0.804 280 E CB -0.684 29.074 29.700 0.097 0.000 0.741 280 E HN 0.387 nan 8.360 nan 0.000 0.458 281 I N 0.653 121.254 120.570 0.051 0.000 2.264 281 I HA -0.254 3.918 4.170 0.002 0.000 0.248 281 I C 2.816 178.940 176.117 0.012 0.000 1.111 281 I CA 1.236 62.554 61.300 0.031 0.000 1.382 281 I CB -0.265 37.769 38.000 0.057 0.000 1.060 281 I HN 0.061 nan 8.210 nan 0.000 0.418 282 M N -0.347 119.261 119.600 0.012 0.000 2.156 282 M HA -0.142 4.339 4.480 0.002 0.000 0.264 282 M C 2.375 178.656 176.300 -0.031 0.000 1.067 282 M CA 1.435 56.737 55.300 0.003 0.000 1.131 282 M CB -0.114 32.499 32.600 0.022 0.000 1.368 282 M HN 0.097 nan 8.290 nan 0.000 0.416 283 V N 0.170 120.031 119.914 -0.089 0.000 2.307 283 V HA -0.260 3.862 4.120 0.002 0.000 0.245 283 V C 2.447 178.483 176.094 -0.097 0.000 1.045 283 V CA 1.292 63.473 62.300 -0.199 0.000 1.024 283 V CB -0.582 30.960 31.823 -0.467 0.000 0.651 283 V HN 0.472 nan 8.190 nan 0.000 0.449 284 M N -0.325 119.240 119.600 -0.059 0.000 2.279 284 M HA -0.152 4.329 4.480 0.002 0.000 0.264 284 M C 1.788 178.132 176.300 0.074 0.000 1.062 284 M CA 1.405 56.721 55.300 0.027 0.000 1.099 284 M CB -1.257 31.346 32.600 0.004 0.000 1.394 284 M HN 0.379 nan 8.290 nan 0.000 0.426 285 D N 0.328 120.740 120.400 0.020 0.000 2.081 285 D HA -0.169 4.473 4.640 0.002 0.000 0.194 285 D C 1.890 178.179 176.300 -0.018 0.000 0.986 285 D CA 1.290 55.290 54.000 0.000 0.000 0.837 285 D CB -0.267 40.525 40.800 -0.014 0.000 0.985 285 D HN 0.403 nan 8.370 nan 0.000 0.448 286 E N -0.558 119.622 120.200 -0.033 0.000 2.130 286 E HA -0.213 4.139 4.350 0.002 0.000 0.196 286 E C 2.134 178.686 176.600 -0.080 0.000 0.998 286 E CA 0.571 56.896 56.400 -0.124 0.000 0.806 286 E CB -0.305 29.364 29.700 -0.052 0.000 0.738 286 E HN 0.303 nan 8.360 nan 0.000 0.459 287 F N 0.636 120.558 119.950 -0.046 0.000 2.087 287 F HA -0.291 4.237 4.527 0.002 0.000 0.299 287 F C 1.704 177.513 175.800 0.015 0.000 1.100 287 F CA 1.093 59.114 58.000 0.036 0.000 1.226 287 F CB 0.109 39.119 39.000 0.017 0.000 0.983 287 F HN 0.087 nan 8.300 nan 0.000 0.479 288 L N -0.213 120.916 121.223 -0.157 0.000 2.270 288 L HA -0.080 4.262 4.340 0.002 0.000 0.210 288 L C 2.366 179.116 176.870 -0.201 0.000 1.104 288 L CA 0.867 55.561 54.840 -0.243 0.000 0.804 288 L CB -1.667 40.324 42.059 -0.113 0.000 0.937 288 L HN 0.312 nan 8.230 nan 0.000 0.450 289 L N -0.376 120.726 121.223 -0.202 0.000 1.997 289 L HA -0.321 4.020 4.340 0.002 0.000 0.216 289 L C 2.896 179.638 176.870 -0.213 0.000 1.074 289 L CA 1.707 56.408 54.840 -0.231 0.000 0.763 289 L CB -0.407 41.451 42.059 -0.336 0.000 0.890 289 L HN 0.387 nan 8.230 nan 0.000 0.434 290 H N -1.181 117.813 119.070 -0.127 0.000 2.357 290 H HA -0.153 4.405 4.556 0.003 0.000 0.301 290 H C 2.060 177.239 175.328 -0.248 0.000 1.082 290 H CA 1.261 57.214 56.048 -0.158 0.000 1.342 290 H CB -0.267 29.410 29.762 -0.142 0.000 1.389 290 H HN 0.235 nan 8.280 nan 0.000 0.511 291 L N 1.122 122.213 121.223 -0.221 0.000 2.217 291 L HA -0.054 4.287 4.340 0.002 0.000 0.211 291 L C 1.615 178.349 176.870 -0.226 0.000 1.107 291 L CA 1.175 55.812 54.840 -0.338 0.000 0.783 291 L CB -0.334 41.414 42.059 -0.518 0.000 0.919 291 L HN 0.149 nan 8.230 nan 0.000 0.442 292 N N -0.586 118.013 118.700 -0.168 0.000 2.373 292 N HA 0.002 4.744 4.740 0.002 0.000 0.181 292 N C 0.819 176.273 175.510 -0.094 0.000 1.082 292 N CA 0.310 53.289 53.050 -0.119 0.000 0.885 292 N CB 0.239 38.667 38.487 -0.099 0.000 0.977 292 N HN 0.362 nan 8.380 nan 0.000 0.462 293 K N 1.047 121.393 120.400 -0.090 0.000 2.551 293 K HA 0.015 4.336 4.320 0.002 0.000 0.204 293 K C -0.231 176.321 176.600 -0.080 0.000 1.033 293 K CA -0.145 56.103 56.287 -0.064 0.000 1.187 293 K CB 0.128 32.607 32.500 -0.034 0.000 0.900 293 K HN -0.109 nan 8.250 nan 0.000 0.499 294 D N 2.140 122.469 120.400 -0.118 0.000 2.755 294 D HA -0.213 4.428 4.640 0.002 0.000 0.227 294 D C 0.014 176.229 176.300 -0.143 0.000 1.211 294 D CA 0.866 54.778 54.000 -0.146 0.000 0.663 294 D CB -0.956 39.786 40.800 -0.098 0.000 0.983 294 D HN 0.446 nan 8.370 nan 0.000 0.407 295 D N 0.043 120.339 120.400 -0.174 0.000 2.389 295 D HA 0.022 4.663 4.640 0.002 0.000 0.206 295 D C 0.593 176.818 176.300 -0.126 0.000 1.055 295 D CA 0.581 54.517 54.000 -0.106 0.000 0.856 295 D CB 0.275 41.057 40.800 -0.031 0.000 0.957 295 D HN 0.205 nan 8.370 nan 0.000 0.509 296 D N -0.219 120.030 120.400 -0.251 0.000 3.046 296 D HA -0.198 4.443 4.640 0.002 0.000 0.210 296 D C 0.875 177.205 176.300 0.049 0.000 1.124 296 D CA 0.812 54.760 54.000 -0.085 0.000 0.986 296 D CB -0.840 40.029 40.800 0.114 0.000 1.118 296 D HN 0.395 nan 8.370 nan 0.000 0.416 297 K N -0.759 119.546 120.400 -0.158 0.000 2.353 297 K HA 0.387 4.708 4.320 0.002 0.000 0.195 297 K C 0.349 176.849 176.600 -0.167 0.000 1.031 297 K CA 0.708 56.866 56.287 -0.214 0.000 1.079 297 K CB 0.821 32.976 32.500 -0.576 0.000 0.857 297 K HN 0.172 nan 8.250 nan 0.000 0.535 298 A N 0.406 123.075 122.820 -0.252 0.000 2.371 298 A HA 0.639 4.960 4.320 0.002 0.000 0.311 298 A C -1.845 175.496 177.584 -0.404 0.000 1.068 298 A CA -0.640 51.327 52.037 -0.116 0.000 0.744 298 A CB 0.609 19.473 19.000 -0.228 0.000 1.239 298 A HN 0.197 nan 8.150 nan 0.000 0.435 299 W N -0.033 121.397 121.300 0.217 0.000 3.047 299 W HA 0.676 5.337 4.660 0.003 0.000 0.341 299 W C -0.965 175.754 176.519 0.333 0.000 1.225 299 W CA -0.207 57.194 57.345 0.092 0.000 1.150 299 W CB 1.492 30.940 29.460 -0.021 0.000 1.470 299 W HN 0.798 nan 8.180 nan 0.000 0.578 300 Y N -0.519 120.063 120.300 0.469 0.000 2.609 300 Y HA 0.869 5.421 4.550 0.003 0.000 0.336 300 Y C -0.126 175.908 175.900 0.224 0.000 1.129 300 Y CA -1.916 56.373 58.100 0.314 0.000 1.040 300 Y CB 1.480 40.141 38.460 0.334 0.000 1.310 300 Y HN 1.168 nan 8.280 nan 0.000 0.460 301 G N 1.309 110.328 108.800 0.365 0.000 2.885 301 G HA2 -0.079 3.883 3.960 0.002 0.000 0.685 301 G HA3 -0.079 3.883 3.960 0.002 0.000 0.685 301 G C -0.037 174.938 174.900 0.126 0.000 1.216 301 G CA -0.245 44.994 45.100 0.232 0.000 0.790 301 G HN 1.195 nan 8.290 nan 0.000 0.631 302 E N 0.732 121.003 120.200 0.120 0.000 2.085 302 E HA -0.217 4.134 4.350 0.002 0.000 0.194 302 E C 2.334 178.954 176.600 0.033 0.000 0.994 302 E CA 1.696 58.143 56.400 0.079 0.000 0.801 302 E CB -0.046 29.768 29.700 0.190 0.000 0.743 302 E HN 0.449 nan 8.360 nan 0.000 0.453 303 K N 0.740 121.166 120.400 0.044 0.000 1.985 303 K HA -0.179 4.143 4.320 0.002 0.000 0.210 303 K C 2.114 178.690 176.600 -0.040 0.000 1.047 303 K CA 1.773 58.065 56.287 0.008 0.000 0.932 303 K CB -0.634 31.873 32.500 0.012 0.000 0.716 303 K HN 0.176 nan 8.250 nan 0.000 0.439 304 E N 0.835 121.001 120.200 -0.057 0.000 2.110 304 E HA -0.100 4.251 4.350 0.002 0.000 0.193 304 E C 2.063 178.569 176.600 -0.156 0.000 0.988 304 E CA 0.805 57.105 56.400 -0.167 0.000 0.804 304 E CB -0.197 29.406 29.700 -0.162 0.000 0.745 304 E HN 0.014 nan 8.360 nan 0.000 0.458 305 V N 0.048 119.925 119.914 -0.060 0.000 2.591 305 V HA -0.152 3.970 4.120 0.002 0.000 0.249 305 V C 2.054 178.103 176.094 -0.075 0.000 1.053 305 V CA 0.994 63.262 62.300 -0.053 0.000 1.068 305 V CB -0.161 31.637 31.823 -0.040 0.000 0.689 305 V HN 0.143 nan 8.190 nan 0.000 0.462 306 V N -0.069 119.802 119.914 -0.072 0.000 2.667 306 V HA -0.170 3.951 4.120 0.002 0.000 0.252 306 V C 2.416 178.490 176.094 -0.034 0.000 1.065 306 V CA 1.781 64.050 62.300 -0.053 0.000 1.083 306 V CB -0.539 31.266 31.823 -0.030 0.000 0.692 306 V HN 0.459 nan 8.190 nan 0.000 0.468 307 K N 1.220 121.593 120.400 -0.046 0.000 2.044 307 K HA 0.064 4.386 4.320 0.002 0.000 0.204 307 K C 2.113 178.740 176.600 0.045 0.000 1.049 307 K CA 1.435 57.715 56.287 -0.012 0.000 0.945 307 K CB -0.670 31.789 32.500 -0.067 0.000 0.724 307 K HN 0.345 nan 8.250 nan 0.000 0.440 308 A N 0.314 123.098 122.820 -0.059 0.000 2.070 308 A HA -0.044 4.277 4.320 0.002 0.000 0.220 308 A C 2.204 179.804 177.584 0.026 0.000 1.159 308 A CA 1.841 53.844 52.037 -0.058 0.000 0.656 308 A CB -0.755 18.163 19.000 -0.137 0.000 0.800 308 A HN 0.385 nan 8.150 nan 0.000 0.453 309 A N -0.271 122.554 122.820 0.009 0.000 1.970 309 A HA -0.055 4.266 4.320 0.002 0.000 0.216 309 A C 1.845 179.446 177.584 0.029 0.000 1.170 309 A CA 1.250 53.290 52.037 0.006 0.000 0.645 309 A CB -0.363 18.623 19.000 -0.023 0.000 0.816 309 A HN 0.599 nan 8.150 nan 0.000 0.447 310 E N -1.323 118.899 120.200 0.036 0.000 2.153 310 E HA -0.200 4.151 4.350 0.002 0.000 0.194 310 E C 1.313 177.893 176.600 -0.034 0.000 0.988 310 E CA 1.298 57.692 56.400 -0.010 0.000 0.811 310 E CB -0.247 29.429 29.700 -0.040 0.000 0.746 310 E HN 0.818 nan 8.360 nan 0.000 0.466 311 Y N -0.326 119.970 120.300 -0.006 0.000 2.544 311 Y HA 0.073 4.625 4.550 0.002 0.000 0.286 311 Y C 1.738 177.681 175.900 0.071 0.000 1.141 311 Y CA 0.729 58.855 58.100 0.044 0.000 1.299 311 Y CB 0.538 39.043 38.460 0.074 0.000 1.030 311 Y HN 0.121 nan 8.280 nan 0.000 0.543 312 G N -0.098 108.792 108.800 0.149 0.000 2.155 312 G HA2 -0.356 3.605 3.960 0.002 0.000 0.257 312 G HA3 -0.356 3.605 3.960 0.002 0.000 0.257 312 G C 1.205 176.146 174.900 0.067 0.000 0.983 312 G CA 0.463 45.617 45.100 0.091 0.000 0.676 312 G HN 0.562 nan 8.290 nan 0.000 0.528 313 A N -0.579 122.252 122.820 0.018 0.000 2.169 313 A HA 0.508 4.830 4.320 0.002 0.000 0.212 313 A C 1.288 178.721 177.584 -0.251 0.000 1.153 313 A CA 0.402 52.270 52.037 -0.282 0.000 0.756 313 A CB 0.028 18.694 19.000 -0.557 0.000 0.813 313 A HN 0.706 nan 8.150 nan 0.000 0.471 314 I N 1.768 122.275 120.570 -0.105 0.000 2.662 314 I HA -0.069 4.102 4.170 0.002 0.000 0.285 314 I C 1.710 177.796 176.117 -0.052 0.000 1.161 314 I CA 0.365 61.631 61.300 -0.057 0.000 1.415 314 I CB 1.136 39.122 38.000 -0.023 0.000 1.385 314 I HN 0.460 nan 8.210 nan 0.000 0.552 315 S N 6.508 122.195 115.700 -0.022 0.000 2.441 315 S HA 0.027 4.498 4.470 0.002 0.000 0.224 315 S C 0.289 174.848 174.600 -0.069 0.000 1.043 315 S CA 0.273 58.457 58.200 -0.027 0.000 0.948 315 S CB 0.172 63.397 63.200 0.041 0.000 0.810 315 S HN 0.583 nan 8.310 nan 0.000 0.504 316 Y N 0.606 120.916 120.300 0.016 0.000 2.332 316 Y HA 0.497 5.049 4.550 0.003 0.000 0.325 316 Y C -0.890 175.002 175.900 -0.013 0.000 1.054 316 Y CA -0.992 57.115 58.100 0.013 0.000 1.119 316 Y CB 1.622 40.104 38.460 0.037 0.000 1.168 316 Y HN 0.172 nan 8.280 nan 0.000 0.439 317 L N 6.288 127.618 121.223 0.180 0.000 2.305 317 L HA 0.482 4.824 4.340 0.002 0.000 0.281 317 L C -1.190 175.722 176.870 0.070 0.000 1.085 317 L CA -0.565 54.316 54.840 0.069 0.000 0.813 317 L CB 0.738 42.796 42.059 -0.002 0.000 1.157 317 L HN 0.629 nan 8.230 nan 0.000 0.436 318 L N 6.784 127.981 121.223 -0.044 0.000 2.316 318 L HA 0.496 4.838 4.340 0.002 0.000 0.280 318 L C -0.763 176.055 176.870 -0.086 0.000 1.006 318 L CA -0.341 54.440 54.840 -0.100 0.000 0.836 318 L CB 1.500 43.397 42.059 -0.270 0.000 1.221 318 L HN 0.514 nan 8.230 nan 0.000 0.418 319 L N 2.115 123.314 121.223 -0.041 0.000 2.341 319 L HA 0.645 4.986 4.340 0.002 0.000 0.267 319 L C 0.512 177.398 176.870 0.027 0.000 1.009 319 L CA -0.640 54.192 54.840 -0.013 0.000 0.819 319 L CB 2.438 44.479 42.059 -0.029 0.000 1.323 319 L HN 0.541 nan 8.230 nan 0.000 0.425 320 T N -3.946 110.644 114.554 0.060 0.000 2.874 320 T HA 0.119 4.471 4.350 0.002 0.000 0.281 320 T C 0.763 175.537 174.700 0.124 0.000 0.994 320 T CA -0.500 61.658 62.100 0.097 0.000 1.015 320 T CB 1.055 69.983 68.868 0.099 0.000 1.028 320 T HN 0.785 nan 8.240 nan 0.000 0.523 321 D N 0.109 120.618 120.400 0.181 0.000 2.269 321 D HA -0.164 4.478 4.640 0.002 0.000 0.208 321 D C 1.588 177.993 176.300 0.174 0.000 0.963 321 D CA 0.670 54.794 54.000 0.207 0.000 0.864 321 D CB 0.004 40.973 40.800 0.281 0.000 0.936 321 D HN 0.700 nan 8.370 nan 0.000 0.505 322 K N 0.981 121.481 120.400 0.167 0.000 2.076 322 K HA -0.062 4.259 4.320 0.002 0.000 0.204 322 K C 2.141 178.796 176.600 0.091 0.000 1.051 322 K CA 0.567 56.939 56.287 0.142 0.000 0.949 322 K CB 0.017 32.602 32.500 0.142 0.000 0.726 322 K HN -0.035 nan 8.250 nan 0.000 0.443 323 V N 1.203 121.170 119.914 0.089 0.000 2.667 323 V HA -0.068 4.054 4.120 0.002 0.000 0.252 323 V C 1.824 177.922 176.094 0.007 0.000 1.065 323 V CA 1.145 63.479 62.300 0.056 0.000 1.083 323 V CB -0.108 31.808 31.823 0.156 0.000 0.692 323 V HN 0.355 nan 8.190 nan 0.000 0.468 324 L N -1.012 120.241 121.223 0.051 0.000 2.446 324 L HA 0.050 4.391 4.340 0.002 0.000 0.219 324 L C 1.895 178.818 176.870 0.089 0.000 1.116 324 L CA 0.884 55.736 54.840 0.020 0.000 0.844 324 L CB -0.250 41.762 42.059 -0.078 0.000 0.970 324 L HN 0.423 nan 8.230 nan 0.000 0.457 325 H N 0.057 119.111 119.070 -0.028 0.000 2.487 325 H HA 0.144 4.701 4.556 0.002 0.000 0.290 325 H C 0.703 175.987 175.328 -0.073 0.000 1.081 325 H CA -0.322 55.690 56.048 -0.061 0.000 1.116 325 H CB 0.485 30.174 29.762 -0.122 0.000 1.560 325 H HN 0.236 nan 8.280 nan 0.000 0.548 326 S N -0.311 115.323 115.700 -0.111 0.000 2.553 326 S HA -0.102 4.369 4.470 0.002 0.000 0.271 326 S C 0.984 175.467 174.600 -0.195 0.000 1.362 326 S CA -0.087 58.025 58.200 -0.147 0.000 1.010 326 S CB 1.099 64.208 63.200 -0.151 0.000 0.865 326 S HN 0.320 nan 8.310 nan 0.000 0.543 327 D N 0.700 121.013 120.400 -0.145 0.000 2.120 327 D HA -0.043 4.598 4.640 0.002 0.000 0.202 327 D C 0.677 176.917 176.300 -0.100 0.000 0.972 327 D CA 0.774 54.700 54.000 -0.123 0.000 0.837 327 D CB -0.616 40.137 40.800 -0.078 0.000 0.989 327 D HN 0.648 nan 8.370 nan 0.000 0.469 328 N N 1.858 120.502 118.700 -0.094 0.000 2.328 328 N HA -0.125 4.617 4.740 0.002 0.000 0.290 328 N C 1.029 176.477 175.510 -0.104 0.000 1.355 328 N CA 0.101 53.096 53.050 -0.092 0.000 1.009 328 N CB -0.123 38.301 38.487 -0.104 0.000 1.426 328 N HN 0.162 nan 8.380 nan 0.000 0.488 329 I N 1.685 122.210 120.570 -0.076 0.000 2.676 329 I HA -0.185 3.987 4.170 0.002 0.000 0.259 329 I C 1.911 177.994 176.117 -0.056 0.000 1.194 329 I CA 0.570 61.832 61.300 -0.062 0.000 1.473 329 I CB -0.892 37.086 38.000 -0.038 0.000 1.096 329 I HN 0.493 nan 8.210 nan 0.000 0.443 330 A N 0.473 123.260 122.820 -0.054 0.000 1.841 330 A HA -0.247 4.074 4.320 0.002 0.000 0.214 330 A C 2.305 179.848 177.584 -0.068 0.000 1.195 330 A CA 1.385 53.396 52.037 -0.044 0.000 0.611 330 A CB -0.798 18.182 19.000 -0.033 0.000 0.835 330 A HN 0.405 nan 8.150 nan 0.000 0.443 331 Q N 0.002 119.733 119.800 -0.114 0.000 2.181 331 Q HA -0.244 4.098 4.340 0.002 0.000 0.205 331 Q C 2.098 177.905 176.000 -0.321 0.000 0.980 331 Q CA 1.962 57.644 55.803 -0.203 0.000 0.862 331 Q CB -0.090 28.486 28.738 -0.270 0.000 0.905 331 Q HN 0.808 nan 8.270 nan 0.000 0.429 332 R N -0.864 119.489 120.500 -0.244 0.000 2.276 332 R HA 0.051 4.393 4.340 0.002 0.000 0.196 332 R C 1.488 177.755 176.300 -0.055 0.000 0.961 332 R CA 0.488 56.465 56.100 -0.205 0.000 1.024 332 R CB 0.050 30.262 30.300 -0.148 0.000 0.940 332 R HN 0.112 nan 8.270 nan 0.000 0.480 333 E N 2.034 122.212 120.200 -0.036 0.000 2.047 333 E HA -0.175 4.177 4.350 0.002 0.000 0.191 333 E C 1.555 178.181 176.600 0.043 0.000 0.987 333 E CA 1.374 57.777 56.400 0.004 0.000 0.799 333 E CB -0.038 29.662 29.700 0.001 0.000 0.752 333 E HN 0.571 nan 8.360 nan 0.000 0.449 334 E N 0.148 120.390 120.200 0.071 0.000 2.033 334 E HA -0.207 4.145 4.350 0.002 0.000 0.199 334 E C 2.079 178.822 176.600 0.238 0.000 1.011 334 E CA 1.268 57.760 56.400 0.155 0.000 0.815 334 E CB -0.274 29.557 29.700 0.220 0.000 0.755 334 E HN 0.266 nan 8.360 nan 0.000 0.451 335 Y N 0.626 120.903 120.300 -0.037 0.000 2.274 335 Y HA -0.138 4.413 4.550 0.002 0.000 0.290 335 Y C 2.153 178.004 175.900 -0.082 0.000 1.145 335 Y CA 0.639 58.705 58.100 -0.056 0.000 1.203 335 Y CB -0.545 37.876 38.460 -0.065 0.000 0.984 335 Y HN 0.046 nan 8.280 nan 0.000 0.533 336 L N -0.341 120.933 121.223 0.085 0.000 2.027 336 L HA -0.223 4.118 4.340 0.002 0.000 0.206 336 L C 2.364 179.234 176.870 0.001 0.000 1.074 336 L CA 1.389 56.230 54.840 0.002 0.000 0.745 336 L CB -0.522 41.539 42.059 0.003 0.000 0.898 336 L HN 0.083 nan 8.230 nan 0.000 0.433 337 K N 0.029 120.441 120.400 0.020 0.000 2.020 337 K HA -0.263 4.058 4.320 0.002 0.000 0.212 337 K C 2.049 178.645 176.600 -0.006 0.000 1.050 337 K CA 1.593 57.886 56.287 0.010 0.000 0.929 337 K CB -0.615 31.896 32.500 0.019 0.000 0.714 337 K HN 0.066 nan 8.250 nan 0.000 0.443 338 L N 1.325 122.542 121.223 -0.011 0.000 2.137 338 L HA -0.209 4.132 4.340 0.002 0.000 0.213 338 L C 2.155 178.992 176.870 -0.054 0.000 1.085 338 L CA 1.645 56.457 54.840 -0.046 0.000 0.760 338 L CB -0.211 41.787 42.059 -0.100 0.000 0.893 338 L HN 0.266 nan 8.230 nan 0.000 0.434 339 M N -1.493 118.076 119.600 -0.052 0.000 2.123 339 M HA -0.142 4.339 4.480 0.002 0.000 0.263 339 M C 1.792 178.072 176.300 -0.033 0.000 1.069 339 M CA 1.576 56.843 55.300 -0.056 0.000 1.133 339 M CB -0.537 32.016 32.600 -0.078 0.000 1.356 339 M HN 0.233 nan 8.290 nan 0.000 0.415 340 D N 0.122 120.510 120.400 -0.021 0.000 2.075 340 D HA -0.143 4.498 4.640 0.002 0.000 0.196 340 D C 1.916 178.208 176.300 -0.014 0.000 0.985 340 D CA 1.614 55.608 54.000 -0.010 0.000 0.834 340 D CB -0.771 40.027 40.800 -0.002 0.000 0.987 340 D HN 0.193 nan 8.370 nan 0.000 0.452 341 S N 0.166 115.858 115.700 -0.014 0.000 2.408 341 S HA -0.242 4.229 4.470 0.002 0.000 0.241 341 S C 2.132 176.721 174.600 -0.018 0.000 1.080 341 S CA 1.912 60.104 58.200 -0.014 0.000 1.109 341 S CB -0.529 62.662 63.200 -0.016 0.000 0.966 341 S HN 0.107 nan 8.310 nan 0.000 0.449 342 V N 0.714 120.612 119.914 -0.027 0.000 2.427 342 V HA -0.068 4.054 4.120 0.002 0.000 0.248 342 V C 2.500 178.572 176.094 -0.036 0.000 1.051 342 V CA 2.214 64.494 62.300 -0.033 0.000 1.048 342 V CB -0.625 31.172 31.823 -0.043 0.000 0.666 342 V HN 0.536 nan 8.190 nan 0.000 0.456 343 E N -0.366 119.814 120.200 -0.033 0.000 2.102 343 E HA -0.066 4.285 4.350 0.002 0.000 0.190 343 E C 2.175 178.763 176.600 -0.020 0.000 0.971 343 E CA 0.830 57.210 56.400 -0.034 0.000 0.821 343 E CB -0.024 29.659 29.700 -0.028 0.000 0.777 343 E HN 0.452 nan 8.360 nan 0.000 0.460 344 S N 1.161 116.854 115.700 -0.012 0.000 2.559 344 S HA -0.103 4.368 4.470 0.002 0.000 0.250 344 S C 0.919 175.516 174.600 -0.004 0.000 0.977 344 S CA 0.728 58.925 58.200 -0.006 0.000 0.958 344 S CB -0.260 62.938 63.200 -0.003 0.000 0.751 344 S HN 0.276 nan 8.310 nan 0.000 0.534 345 N N -0.363 118.332 118.700 -0.008 0.000 2.241 345 N HA 0.216 4.958 4.740 0.002 0.000 0.238 345 N C 0.761 176.269 175.510 -0.003 0.000 1.244 345 N CA 0.410 53.460 53.050 -0.000 0.000 0.880 345 N CB 1.194 39.683 38.487 0.003 0.000 1.179 345 N HN 0.419 nan 8.380 nan 0.000 0.513 346 G N 0.774 109.566 108.800 -0.014 0.000 2.148 346 G HA2 -0.218 3.743 3.960 0.002 0.000 0.254 346 G HA3 -0.218 3.743 3.960 0.002 0.000 0.254 346 G C 0.291 175.163 174.900 -0.047 0.000 0.981 346 G CA 0.144 45.232 45.100 -0.020 0.000 0.670 346 G HN 0.478 nan 8.290 nan 0.000 0.528 347 G N -0.788 107.973 108.800 -0.064 0.000 2.471 347 G HA2 0.693 4.654 3.960 0.002 0.000 0.332 347 G HA3 0.693 4.654 3.960 0.002 0.000 0.332 347 G C -0.266 174.537 174.900 -0.162 0.000 1.176 347 G CA -0.656 44.376 45.100 -0.114 0.000 0.949 347 G HN 0.380 nan 8.290 nan 0.000 0.488 348 K N -0.637 119.578 120.400 -0.308 0.000 2.306 348 K HA 0.755 5.076 4.320 0.002 0.000 0.236 348 K C -0.449 176.009 176.600 -0.236 0.000 1.013 348 K CA -0.670 55.417 56.287 -0.334 0.000 0.857 348 K CB 2.450 34.644 32.500 -0.510 0.000 1.214 348 K HN 0.611 nan 8.250 nan 0.000 0.449 349 A N 0.978 123.761 122.820 -0.061 0.000 2.384 349 A HA 0.788 5.109 4.320 0.002 0.000 0.312 349 A C -1.768 175.935 177.584 0.199 0.000 1.113 349 A CA -0.621 51.462 52.037 0.076 0.000 0.779 349 A CB 1.161 20.170 19.000 0.016 0.000 1.307 349 A HN 0.470 nan 8.150 nan 0.000 0.436 350 L N 1.736 123.072 121.223 0.188 0.000 2.541 350 L HA 0.514 4.856 4.340 0.002 0.000 0.266 350 L C -1.388 175.537 176.870 0.092 0.000 0.966 350 L CA -0.133 54.807 54.840 0.167 0.000 0.871 350 L CB 1.846 43.995 42.059 0.150 0.000 1.232 350 L HN 0.421 nan 8.230 nan 0.000 0.408 351 V N 6.261 126.247 119.914 0.121 0.000 2.364 351 V HA 0.413 4.535 4.120 0.002 0.000 0.272 351 V C 0.194 176.383 176.094 0.159 0.000 1.036 351 V CA -0.332 62.045 62.300 0.128 0.000 0.880 351 V CB 1.167 33.109 31.823 0.198 0.000 0.991 351 V HN 0.568 nan 8.190 nan 0.000 0.460 352 L N 3.693 124.993 121.223 0.127 0.000 2.309 352 L HA 0.473 4.814 4.340 0.002 0.000 0.282 352 L C 0.583 177.568 176.870 0.193 0.000 1.036 352 L CA -0.136 54.788 54.840 0.140 0.000 0.806 352 L CB 1.871 43.967 42.059 0.062 0.000 1.220 352 L HN 0.593 nan 8.230 nan 0.000 0.429 353 S N 0.118 115.975 115.700 0.262 0.000 2.474 353 S HA 0.089 4.561 4.470 0.002 0.000 0.276 353 S C 1.192 175.905 174.600 0.187 0.000 1.227 353 S CA -0.657 57.734 58.200 0.317 0.000 1.050 353 S CB 0.693 64.171 63.200 0.464 0.000 0.939 353 S HN 0.742 nan 8.310 nan 0.000 0.490 354 T N 3.990 118.642 114.554 0.164 0.000 3.155 354 T HA 0.037 4.389 4.350 0.002 0.000 0.264 354 T C 1.323 176.020 174.700 -0.005 0.000 1.160 354 T CA 0.461 62.612 62.100 0.086 0.000 1.075 354 T CB -0.376 68.561 68.868 0.116 0.000 0.921 354 T HN 0.636 nan 8.240 nan 0.000 0.533 355 L N -0.026 121.136 121.223 -0.103 0.000 2.591 355 L HA 0.259 4.601 4.340 0.002 0.000 0.228 355 L C 0.712 177.154 176.870 -0.713 0.000 1.133 355 L CA 0.423 55.023 54.840 -0.400 0.000 0.880 355 L CB -0.506 41.218 42.059 -0.558 0.000 1.033 355 L HN 0.416 nan 8.230 nan 0.000 0.450 356 H N -1.664 117.376 119.070 -0.050 0.000 2.894 356 H HA 0.214 4.770 4.556 0.000 0.000 0.368 356 H C 0.908 176.150 175.328 -0.143 0.000 1.181 356 H CA -0.010 55.959 56.048 -0.132 0.000 1.146 356 H CB 1.726 31.335 29.762 -0.255 0.000 1.839 356 H HN -0.146 nan 8.280 nan 0.000 0.557 357 S N 0.906 116.579 115.700 -0.045 0.000 2.372 357 S HA -0.201 4.270 4.470 0.002 0.000 0.227 357 S C 1.963 176.525 174.600 -0.064 0.000 1.044 357 S CA 1.538 59.701 58.200 -0.063 0.000 1.050 357 S CB -0.626 62.530 63.200 -0.074 0.000 0.901 357 S HN 0.522 nan 8.310 nan 0.000 0.447 358 L N 1.691 122.852 121.223 -0.104 0.000 2.017 358 L HA 0.049 4.390 4.340 0.002 0.000 0.208 358 L C 3.071 179.918 176.870 -0.037 0.000 1.073 358 L CA 1.311 56.105 54.840 -0.076 0.000 0.745 358 L CB -1.423 40.572 42.059 -0.107 0.000 0.894 358 L HN 0.508 nan 8.230 nan 0.000 0.432 359 G N -0.868 107.925 108.800 -0.011 0.000 2.422 359 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 359 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 359 G C 1.584 176.494 174.900 0.017 0.000 1.140 359 G CA 0.301 45.417 45.100 0.028 0.000 0.775 359 G HN 0.232 nan 8.290 nan 0.000 0.545 360 E N 0.556 120.755 120.200 -0.002 0.000 2.208 360 E HA -0.042 4.310 4.350 0.002 0.000 0.193 360 E C 2.281 178.875 176.600 -0.011 0.000 0.988 360 E CA 0.506 56.903 56.400 -0.005 0.000 0.828 360 E CB -0.038 29.651 29.700 -0.019 0.000 0.763 360 E HN 0.564 nan 8.360 nan 0.000 0.478 361 E N 0.092 120.281 120.200 -0.018 0.000 2.051 361 E HA -0.136 4.215 4.350 0.002 0.000 0.189 361 E C 2.123 178.705 176.600 -0.030 0.000 0.979 361 E CA 0.409 56.795 56.400 -0.023 0.000 0.803 361 E CB -0.109 29.580 29.700 -0.018 0.000 0.761 361 E HN 0.091 nan 8.360 nan 0.000 0.451 362 L N 1.951 123.155 121.223 -0.031 0.000 2.187 362 L HA -0.188 4.154 4.340 0.002 0.000 0.213 362 L C 1.743 178.597 176.870 -0.026 0.000 1.100 362 L CA 1.755 56.566 54.840 -0.048 0.000 0.765 362 L CB -0.415 41.609 42.059 -0.058 0.000 0.904 362 L HN 0.018 nan 8.230 nan 0.000 0.437 363 D N -0.524 119.873 120.400 -0.006 0.000 2.084 363 D HA -0.248 4.393 4.640 0.002 0.000 0.194 363 D C 2.008 178.305 176.300 -0.005 0.000 0.990 363 D CA 1.392 55.399 54.000 0.011 0.000 0.826 363 D CB -0.120 40.693 40.800 0.021 0.000 0.971 363 D HN 0.506 nan 8.370 nan 0.000 0.453 364 Q N -0.874 118.911 119.800 -0.025 0.000 2.576 364 Q HA -0.030 4.312 4.340 0.002 0.000 0.218 364 Q C 0.831 176.780 176.000 -0.085 0.000 0.983 364 Q CA 0.444 56.223 55.803 -0.041 0.000 0.920 364 Q CB 0.103 28.813 28.738 -0.046 0.000 0.973 364 Q HN 0.410 nan 8.270 nan 0.000 0.528 365 L N -0.675 120.488 121.223 -0.101 0.000 3.229 365 L HA 0.178 4.520 4.340 0.002 0.000 0.286 365 L C 0.239 177.104 176.870 -0.008 0.000 1.239 365 L CA 0.399 55.122 54.840 -0.196 0.000 1.035 365 L CB 0.247 42.085 42.059 -0.368 0.000 1.408 365 L HN 0.240 nan 8.230 nan 0.000 0.593 366 T N -4.562 110.014 114.554 0.035 0.000 5.346 366 T HA -0.210 4.141 4.350 0.002 0.000 0.270 366 T C 1.137 175.898 174.700 0.102 0.000 2.138 366 T CA 0.929 63.083 62.100 0.089 0.000 3.645 366 T CB -2.246 66.705 68.868 0.138 0.000 0.789 366 T HN 0.917 nan 8.240 nan 0.000 1.070 367 G N 0.543 109.383 108.800 0.065 0.000 2.168 367 G HA2 -0.247 3.714 3.960 0.002 0.000 0.257 367 G HA3 -0.247 3.714 3.960 0.002 0.000 0.257 367 G C 0.059 175.006 174.900 0.078 0.000 0.997 367 G CA 0.533 45.676 45.100 0.071 0.000 0.708 367 G HN 1.772 nan 8.290 nan 0.000 0.520 368 I N -0.681 119.928 120.570 0.066 0.000 2.649 368 I HA 0.669 4.840 4.170 0.002 0.000 0.289 368 I C -0.468 175.676 176.117 0.046 0.000 1.222 368 I CA -0.133 61.174 61.300 0.011 0.000 1.046 368 I CB 1.651 39.618 38.000 -0.055 0.000 1.272 368 I HN 0.738 nan 8.210 nan 0.000 0.425 369 A N 5.799 128.603 122.820 -0.028 0.000 2.536 369 A HA 0.888 5.210 4.320 0.002 0.000 0.293 369 A C -1.473 176.083 177.584 -0.047 0.000 1.119 369 A CA -0.284 51.777 52.037 0.041 0.000 0.654 369 A CB 1.303 20.269 19.000 -0.057 0.000 1.291 369 A HN 1.142 nan 8.150 nan 0.000 0.439 370 C N -0.680 118.691 119.300 0.118 0.000 3.239 370 C HA 0.875 5.337 4.460 0.002 0.000 0.317 370 C C -1.129 174.065 174.990 0.340 0.000 1.310 370 C CA -0.787 58.319 59.018 0.148 0.000 1.371 370 C CB 0.097 27.915 27.740 0.130 0.000 1.714 370 C HN 0.861 nan 8.230 nan 0.000 0.473 371 I N 2.141 122.878 120.570 0.278 0.000 2.441 371 I HA 0.541 4.713 4.170 0.002 0.000 0.295 371 I C -0.134 176.060 176.117 0.129 0.000 0.994 371 I CA -0.540 60.932 61.300 0.287 0.000 1.144 371 I CB 1.489 39.702 38.000 0.354 0.000 1.314 371 I HN 0.582 nan 8.210 nan 0.000 0.445 372 L N 5.002 126.236 121.223 0.017 0.000 2.400 372 L HA 0.460 4.802 4.340 0.002 0.000 0.264 372 L C 0.976 177.730 176.870 -0.193 0.000 1.061 372 L CA -0.765 54.000 54.840 -0.124 0.000 0.799 372 L CB 1.107 43.084 42.059 -0.137 0.000 1.240 372 L HN 0.586 nan 8.230 nan 0.000 0.461 373 K N 0.105 120.288 120.400 -0.361 0.000 2.262 373 K HA 0.092 4.413 4.320 0.002 0.000 0.200 373 K C -0.858 175.689 176.600 -0.089 0.000 1.049 373 K CA 0.772 56.924 56.287 -0.225 0.000 0.979 373 K CB 0.298 32.674 32.500 -0.206 0.000 0.773 373 K HN 0.446 nan 8.250 nan 0.000 0.474 374 Y N -1.918 118.375 120.300 -0.012 0.000 2.588 374 Y HA 0.441 4.993 4.550 0.003 0.000 0.343 374 Y C -3.063 172.823 175.900 -0.023 0.000 1.065 374 Y CA -3.912 54.177 58.100 -0.019 0.000 1.038 374 Y CB 0.167 38.623 38.460 -0.007 0.000 1.297 374 Y HN -0.287 nan 8.280 nan 0.000 0.467 375 P HA 0.153 nan 4.420 nan 0.000 0.266 375 P C -0.715 176.657 177.300 0.120 0.000 1.215 375 P CA 0.400 63.564 63.100 0.108 0.000 0.763 375 P CB 0.465 32.213 31.700 0.080 0.000 0.806 376 L N 6.824 128.114 121.223 0.112 0.000 2.504 376 L HA 0.315 4.656 4.340 0.002 0.000 0.249 376 L C -2.122 174.773 176.870 0.041 0.000 1.120 376 L CA -2.218 52.590 54.840 -0.053 0.000 0.997 376 L CB 0.921 42.799 42.059 -0.302 0.000 1.349 376 L HN 0.140 nan 8.230 nan 0.000 0.439 377 P HA -0.085 nan 4.420 nan 0.000 0.264 377 P C -0.482 176.857 177.300 0.065 0.000 1.179 377 P CA 0.277 63.458 63.100 0.136 0.000 0.763 377 P CB 0.269 32.010 31.700 0.068 0.000 0.806 378 D N 1.666 122.166 120.400 0.167 0.000 2.803 378 D HA -0.186 4.456 4.640 0.002 0.000 0.233 378 D C 0.568 176.754 176.300 -0.190 0.000 1.182 378 D CA 0.573 54.604 54.000 0.052 0.000 0.726 378 D CB -1.033 39.788 40.800 0.034 0.000 0.987 378 D HN 0.447 nan 8.370 nan 0.000 0.412 379 L N 0.507 121.369 121.223 -0.602 0.000 2.599 379 L HA -0.093 4.248 4.340 0.002 0.000 0.230 379 L C 1.619 178.219 176.870 -0.450 0.000 1.141 379 L CA 0.767 55.175 54.840 -0.720 0.000 0.877 379 L CB -0.012 41.243 42.059 -1.339 0.000 1.009 379 L HN 0.098 nan 8.230 nan 0.000 0.447 380 D N -1.599 118.648 120.400 -0.255 0.000 2.525 380 D HA 0.139 4.780 4.640 0.002 0.000 0.229 380 D C 0.191 176.480 176.300 -0.019 0.000 1.202 380 D CA -0.075 53.888 54.000 -0.061 0.000 0.828 380 D CB 0.295 41.154 40.800 0.098 0.000 1.008 380 D HN 0.263 nan 8.370 nan 0.000 0.493 381 E N 0.000 120.175 120.200 -0.041 0.000 2.725 381 E HA 0.000 4.351 4.350 0.002 0.000 0.291 381 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 381 E CB 0.000 29.703 29.700 0.006 0.000 0.812 381 E HN 0.000 nan 8.360 nan 0.000 0.440