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 1d4n_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVKESTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.307 176.300 0.011 0.000 2.045 3 D CA 0.000 54.006 54.000 0.010 0.000 0.868 3 D CB 0.000 40.804 40.800 0.007 0.000 0.688 4 K N 0.467 120.869 120.400 0.003 0.000 10.779 4 K HA -0.025 4.295 4.320 -0.000 0.000 1.188 4 K C -1.153 175.451 176.600 0.007 0.000 1.876 4 K CA -0.381 55.908 56.287 0.004 0.000 0.696 4 K CB -0.518 31.988 32.500 0.010 0.000 1.285 4 K HN 0.448 nan 8.250 nan 0.000 0.448 5 T N 1.773 116.331 114.554 0.006 0.000 2.888 5 T HA 0.270 4.620 4.350 -0.000 0.000 0.301 5 T C -0.130 174.592 174.700 0.037 0.000 1.001 5 T CA -0.426 61.682 62.100 0.013 0.000 1.147 5 T CB 0.585 69.456 68.868 0.005 0.000 0.931 5 T HN 0.240 nan 8.240 nan 0.000 0.541 6 V N 5.309 125.262 119.914 0.065 0.000 2.357 6 V HA 0.325 4.445 4.120 -0.000 0.000 0.284 6 V C 0.401 176.579 176.094 0.139 0.000 1.018 6 V CA -0.867 61.502 62.300 0.115 0.000 0.841 6 V CB 1.162 33.106 31.823 0.203 0.000 0.991 6 V HN 0.745 nan 8.190 nan 0.000 0.437 7 R N 4.711 125.264 120.500 0.090 0.000 2.248 7 R HA 0.190 4.530 4.340 -0.000 0.000 0.337 7 R C -0.488 175.873 176.300 0.101 0.000 1.106 7 R CA -0.251 55.901 56.100 0.088 0.000 0.959 7 R CB 0.752 31.070 30.300 0.030 0.000 1.075 7 R HN 0.680 nan 8.270 nan 0.000 0.480 8 W N 4.331 125.660 121.300 0.049 0.000 2.272 8 W HA 0.155 4.815 4.660 -0.000 0.000 0.318 8 W C -0.371 176.174 176.519 0.044 0.000 1.255 8 W CA -0.961 56.427 57.345 0.070 0.000 1.200 8 W CB 1.364 30.904 29.460 0.132 0.000 1.170 8 W HN 0.440 nan 8.180 nan 0.000 0.549 9 c N 6.596 125.127 118.600 -0.115 0.000 2.256 9 c HA 0.643 5.212 4.570 -0.000 0.000 0.333 9 c C 0.491 174.672 174.090 0.152 0.000 1.183 9 c CA -0.340 55.991 56.329 0.003 0.000 1.692 9 c CB -1.416 41.039 42.510 -0.091 0.000 2.274 9 c HN 0.546 nan 8.230 nan 0.000 0.509 10 A N 5.551 128.477 122.820 0.175 0.000 2.301 10 A HA 0.601 4.921 4.320 -0.000 0.000 0.298 10 A C -0.303 177.331 177.584 0.082 0.000 1.185 10 A CA -0.270 51.863 52.037 0.161 0.000 0.830 10 A CB 0.604 19.685 19.000 0.135 0.000 1.112 10 A HN 0.781 nan 8.150 nan 0.000 0.508 11 V N 3.389 123.350 119.914 0.079 0.000 2.320 11 V HA 0.489 4.609 4.120 -0.000 0.000 0.265 11 V C 0.695 176.781 176.094 -0.014 0.000 1.048 11 V CA 0.881 63.200 62.300 0.032 0.000 0.865 11 V CB -0.575 31.283 31.823 0.059 0.000 1.043 11 V HN 1.324 nan 8.190 nan 0.000 0.474 12 S N 3.422 119.094 115.700 -0.047 0.000 3.922 12 S HA -0.153 4.317 4.470 -0.000 0.000 0.641 12 S C 1.330 175.862 174.600 -0.113 0.000 1.746 12 S CA 0.370 58.511 58.200 -0.097 0.000 1.907 12 S CB -0.190 62.925 63.200 -0.142 0.000 0.326 12 S HN 0.898 nan 8.310 nan 0.000 1.786 13 E N 0.786 120.859 120.200 -0.212 0.000 2.048 13 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 13 E C 1.716 178.197 176.600 -0.199 0.000 1.021 13 E CA 2.604 58.850 56.400 -0.255 0.000 0.825 13 E CB -0.827 28.641 29.700 -0.386 0.000 0.756 13 E HN 0.844 nan 8.360 nan 0.000 0.454 14 H N 0.459 119.527 119.070 -0.005 0.000 2.321 14 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 14 H C 2.234 177.581 175.328 0.031 0.000 1.087 14 H CA 1.252 57.311 56.048 0.019 0.000 1.319 14 H CB 0.059 29.861 29.762 0.067 0.000 1.379 14 H HN 0.221 nan 8.280 nan 0.000 0.501 15 E N 0.618 120.900 120.200 0.136 0.000 2.072 15 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 15 E C 2.548 179.192 176.600 0.074 0.000 0.985 15 E CA 0.663 57.127 56.400 0.107 0.000 0.801 15 E CB -0.105 29.655 29.700 0.101 0.000 0.750 15 E HN 0.496 nan 8.360 nan 0.000 0.452 16 A N 0.914 123.755 122.820 0.035 0.000 1.908 16 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 16 A C 2.379 179.966 177.584 0.004 0.000 1.181 16 A CA 1.987 54.036 52.037 0.021 0.000 0.627 16 A CB -0.841 18.150 19.000 -0.015 0.000 0.818 16 A HN 0.181 nan 8.150 nan 0.000 0.445 17 T N -0.572 113.960 114.554 -0.036 0.000 2.737 17 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 17 T C 1.998 176.689 174.700 -0.016 0.000 1.038 17 T CA 1.635 63.669 62.100 -0.110 0.000 1.144 17 T CB -0.167 68.500 68.868 -0.336 0.000 0.866 17 T HN 0.605 nan 8.240 nan 0.000 0.434 18 K N 0.192 120.642 120.400 0.085 0.000 2.097 18 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 18 K C 2.655 179.375 176.600 0.199 0.000 1.049 18 K CA 1.199 57.621 56.287 0.225 0.000 0.933 18 K CB -0.500 32.126 32.500 0.210 0.000 0.717 18 K HN 0.359 nan 8.250 nan 0.000 0.442 19 c N 1.811 120.489 118.600 0.131 0.000 2.432 19 c HA -0.115 4.455 4.570 -0.000 0.000 0.277 19 c C 2.979 177.135 174.090 0.111 0.000 1.249 19 c CA 1.622 58.045 56.329 0.156 0.000 1.725 19 c CB -0.927 41.668 42.510 0.142 0.000 2.028 19 c HN 0.689 nan 8.230 nan 0.000 0.477 20 Q N -0.158 119.668 119.800 0.043 0.000 2.170 20 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 20 Q C 2.076 178.035 176.000 -0.068 0.000 0.976 20 Q CA 2.225 58.016 55.803 -0.019 0.000 0.858 20 Q CB -0.403 28.318 28.738 -0.029 0.000 0.907 20 Q HN 0.614 nan 8.270 nan 0.000 0.433 21 S N 0.178 115.858 115.700 -0.033 0.000 2.383 21 S HA -0.068 4.401 4.470 -0.000 0.000 0.227 21 S C 1.299 175.616 174.600 -0.472 0.000 1.026 21 S CA 0.829 58.958 58.200 -0.119 0.000 0.981 21 S CB -0.398 62.869 63.200 0.112 0.000 0.818 21 S HN 0.516 nan 8.310 nan 0.000 0.472 22 F N 3.186 122.777 119.950 -0.598 0.000 2.069 22 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 22 F C 2.345 177.877 175.800 -0.445 0.000 1.113 22 F CA 1.620 59.214 58.000 -0.677 0.000 1.214 22 F CB -0.875 38.028 39.000 -0.161 0.000 0.978 22 F HN 0.072 nan 8.300 nan 0.000 0.474 23 R N 0.359 120.675 120.500 -0.306 0.000 2.094 23 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 23 R C 1.952 178.059 176.300 -0.321 0.000 1.137 23 R CA 2.312 58.203 56.100 -0.348 0.000 0.943 23 R CB -0.750 29.434 30.300 -0.193 0.000 0.850 23 R HN 0.249 nan 8.270 nan 0.000 0.433 24 D N -0.363 119.854 120.400 -0.306 0.000 2.117 24 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 24 D C 1.973 178.033 176.300 -0.400 0.000 0.987 24 D CA 1.209 55.009 54.000 -0.334 0.000 0.829 24 D CB -0.501 40.084 40.800 -0.359 0.000 0.961 24 D HN 0.462 nan 8.370 nan 0.000 0.460 25 H N -0.550 118.260 119.070 -0.434 0.000 2.462 25 H HA 0.048 4.604 4.556 -0.000 0.000 0.292 25 H C 2.070 177.296 175.328 -0.170 0.000 1.049 25 H CA 0.592 56.409 56.048 -0.385 0.000 1.334 25 H CB 0.176 29.448 29.762 -0.818 0.000 1.404 25 H HN 0.106 nan 8.280 nan 0.000 0.544 26 M N 0.675 120.183 119.600 -0.155 0.000 2.229 26 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 26 M C 2.075 178.316 176.300 -0.098 0.000 1.063 26 M CA 1.032 56.296 55.300 -0.060 0.000 1.114 26 M CB -0.502 31.923 32.600 -0.293 0.000 1.387 26 M HN 0.140 nan 8.290 nan 0.000 0.420 27 K N 0.130 120.444 120.400 -0.144 0.000 2.057 27 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 27 K C 2.057 178.608 176.600 -0.081 0.000 1.049 27 K CA 1.800 58.015 56.287 -0.119 0.000 0.931 27 K CB -0.121 32.297 32.500 -0.136 0.000 0.714 27 K HN 0.391 nan 8.250 nan 0.000 0.440 28 S N 0.268 115.929 115.700 -0.065 0.000 2.447 28 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 28 S C 1.967 176.568 174.600 0.000 0.000 1.006 28 S CA 1.160 59.345 58.200 -0.024 0.000 0.957 28 S CB -0.278 62.920 63.200 -0.003 0.000 0.773 28 S HN 0.204 nan 8.310 nan 0.000 0.507 29 V N -1.955 117.948 119.914 -0.019 0.000 3.048 29 V HA 0.464 4.584 4.120 -0.000 0.000 0.241 29 V C 0.734 176.736 176.094 -0.153 0.000 1.129 29 V CA -0.474 61.764 62.300 -0.104 0.000 1.128 29 V CB -0.574 31.069 31.823 -0.301 0.000 0.849 29 V HN 0.290 nan 8.190 nan 0.000 0.475 30 I N 3.977 124.455 120.570 -0.154 0.000 2.496 30 I HA 0.374 4.544 4.170 -0.000 0.000 0.285 30 I C -1.828 174.252 176.117 -0.062 0.000 1.080 30 I CA -2.490 58.742 61.300 -0.113 0.000 1.404 30 I CB 0.359 38.295 38.000 -0.106 0.000 1.403 30 I HN 0.276 nan 8.210 nan 0.000 0.539 31 P HA 0.073 nan 4.420 nan 0.000 0.271 31 P C 0.790 178.074 177.300 -0.027 0.000 1.244 31 P CA -0.221 62.865 63.100 -0.023 0.000 0.793 31 P CB 0.310 32.005 31.700 -0.008 0.000 0.984 32 S N -0.382 115.305 115.700 -0.022 0.000 2.440 32 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 32 S C 0.868 175.457 174.600 -0.019 0.000 1.010 32 S CA 1.437 59.623 58.200 -0.023 0.000 0.972 32 S CB -1.127 62.062 63.200 -0.018 0.000 0.774 32 S HN 0.592 nan 8.310 nan 0.000 0.501 33 D N 0.895 121.287 120.400 -0.013 0.000 2.342 33 D HA 0.350 4.990 4.640 -0.000 0.000 0.221 33 D C 0.764 177.060 176.300 -0.006 0.000 1.101 33 D CA -0.005 53.991 54.000 -0.007 0.000 0.837 33 D CB -0.380 40.419 40.800 -0.000 0.000 0.938 33 D HN 0.448 nan 8.370 nan 0.000 0.508 34 G N 0.575 109.366 108.800 -0.016 0.000 2.531 34 G HA2 0.540 4.500 3.960 -0.000 0.000 0.313 34 G HA3 0.540 4.500 3.960 -0.000 0.000 0.313 34 G C -2.690 172.195 174.900 -0.024 0.000 1.238 34 G CA -1.671 43.419 45.100 -0.017 0.000 0.994 34 G HN -0.050 nan 8.290 nan 0.000 0.493 35 P HA 0.226 nan 4.420 nan 0.000 0.275 35 P C -0.271 176.991 177.300 -0.063 0.000 1.227 35 P CA -0.151 62.934 63.100 -0.025 0.000 0.781 35 P CB 1.492 33.188 31.700 -0.007 0.000 0.906 36 S N 1.626 117.288 115.700 -0.063 0.000 2.607 36 S HA 0.639 5.109 4.470 -0.000 0.000 0.303 36 S C -0.409 174.125 174.600 -0.110 0.000 1.086 36 S CA -0.758 57.378 58.200 -0.107 0.000 0.995 36 S CB 1.107 64.256 63.200 -0.084 0.000 1.084 36 S HN 0.187 nan 8.310 nan 0.000 0.507 37 V N 1.152 120.954 119.914 -0.186 0.000 2.483 37 V HA 0.845 4.965 4.120 -0.000 0.000 0.295 37 V C 0.314 176.366 176.094 -0.069 0.000 1.035 37 V CA -0.502 61.708 62.300 -0.149 0.000 0.896 37 V CB 0.969 32.557 31.823 -0.392 0.000 0.986 37 V HN 1.242 nan 8.190 nan 0.000 0.447 38 A N 3.005 125.839 122.820 0.023 0.000 2.401 38 A HA 0.750 5.070 4.320 -0.000 0.000 0.310 38 A C -0.728 176.911 177.584 0.092 0.000 1.075 38 A CA -0.417 51.637 52.037 0.029 0.000 0.746 38 A CB 1.445 20.459 19.000 0.025 0.000 1.277 38 A HN 0.844 nan 8.150 nan 0.000 0.425 39 c N 1.600 120.244 118.600 0.072 0.000 2.322 39 c HA 0.653 5.223 4.570 -0.000 0.000 0.324 39 c C -0.002 174.131 174.090 0.073 0.000 1.284 39 c CA -0.567 55.827 56.329 0.108 0.000 1.606 39 c CB 0.386 42.947 42.510 0.086 0.000 2.251 39 c HN 0.575 nan 8.230 nan 0.000 0.502 40 V N 3.955 123.919 119.914 0.084 0.000 2.378 40 V HA 0.371 4.491 4.120 -0.000 0.000 0.288 40 V C 0.041 176.158 176.094 0.039 0.000 1.016 40 V CA -0.520 61.805 62.300 0.042 0.000 0.840 40 V CB 1.352 33.188 31.823 0.023 0.000 0.994 40 V HN 0.832 nan 8.190 nan 0.000 0.431 41 K N 5.335 125.745 120.400 0.018 0.000 2.227 41 K HA 0.516 4.836 4.320 -0.000 0.000 0.280 41 K C -0.506 176.087 176.600 -0.011 0.000 1.041 41 K CA -0.538 55.754 56.287 0.007 0.000 0.905 41 K CB 0.655 33.150 32.500 -0.009 0.000 1.068 41 K HN 0.474 nan 8.250 nan 0.000 0.470 42 K N 2.077 122.469 120.400 -0.013 0.000 2.400 42 K HA 0.366 4.686 4.320 -0.000 0.000 0.246 42 K C 0.116 176.691 176.600 -0.041 0.000 0.995 42 K CA -0.605 55.663 56.287 -0.030 0.000 0.840 42 K CB 1.836 34.317 32.500 -0.032 0.000 1.293 42 K HN 0.632 nan 8.250 nan 0.000 0.445 43 A N 0.376 123.163 122.820 -0.056 0.000 2.067 43 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 43 A C 0.688 178.227 177.584 -0.075 0.000 1.156 43 A CA 1.387 53.383 52.037 -0.069 0.000 0.683 43 A CB -0.081 18.878 19.000 -0.068 0.000 0.808 43 A HN 0.677 nan 8.150 nan 0.000 0.455 44 S N -2.959 112.701 115.700 -0.067 0.000 2.656 44 S HA 0.423 4.893 4.470 -0.000 0.000 0.273 44 S C 0.521 175.107 174.600 -0.022 0.000 1.168 44 S CA -0.014 58.158 58.200 -0.046 0.000 0.817 44 S CB 0.090 63.230 63.200 -0.099 0.000 1.146 44 S HN 0.794 nan 8.310 nan 0.000 0.475 45 Y N 0.423 120.735 120.300 0.021 0.000 2.274 45 Y HA 0.120 4.670 4.550 -0.000 0.000 0.290 45 Y C 1.745 177.652 175.900 0.013 0.000 1.145 45 Y CA 0.961 59.082 58.100 0.035 0.000 1.203 45 Y CB -0.436 38.069 38.460 0.074 0.000 0.984 45 Y HN 0.464 nan 8.280 nan 0.000 0.533 46 L N 1.453 122.099 121.223 -0.962 0.000 2.093 46 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 46 L C 1.475 178.167 176.870 -0.296 0.000 1.085 46 L CA 1.645 56.048 54.840 -0.727 0.000 0.755 46 L CB -1.120 40.507 42.059 -0.720 0.000 0.904 46 L HN 0.276 nan 8.230 nan 0.000 0.435 47 D N -1.634 118.638 120.400 -0.214 0.000 2.219 47 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 47 D C 2.328 178.575 176.300 -0.089 0.000 0.970 47 D CA 1.097 55.023 54.000 -0.124 0.000 0.851 47 D CB -0.210 40.533 40.800 -0.095 0.000 0.943 47 D HN 0.361 nan 8.370 nan 0.000 0.488 48 c N 0.301 118.856 118.600 -0.076 0.000 2.476 48 c HA 0.020 4.590 4.570 -0.000 0.000 0.278 48 c C 2.826 176.887 174.090 -0.048 0.000 1.274 48 c CA -0.121 56.181 56.329 -0.045 0.000 1.713 48 c CB -0.796 41.711 42.510 -0.004 0.000 2.039 48 c HN 0.314 nan 8.230 nan 0.000 0.484 49 I N 0.705 121.252 120.570 -0.038 0.000 2.163 49 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 49 I C 2.698 178.786 176.117 -0.048 0.000 1.085 49 I CA 1.402 62.688 61.300 -0.023 0.000 1.347 49 I CB -0.427 37.576 38.000 0.005 0.000 1.044 49 I HN 0.327 nan 8.210 nan 0.000 0.408 50 R N 0.874 121.334 120.500 -0.066 0.000 2.073 50 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 50 R C 2.353 178.621 176.300 -0.054 0.000 1.134 50 R CA 1.571 57.634 56.100 -0.062 0.000 0.952 50 R CB -1.087 29.171 30.300 -0.070 0.000 0.850 50 R HN 0.379 nan 8.270 nan 0.000 0.433 51 A N 1.548 124.335 122.820 -0.055 0.000 1.883 51 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 51 A C 2.366 179.921 177.584 -0.049 0.000 1.186 51 A CA 1.389 53.396 52.037 -0.049 0.000 0.624 51 A CB -0.572 18.398 19.000 -0.049 0.000 0.822 51 A HN 0.201 nan 8.150 nan 0.000 0.444 52 I N -0.371 120.165 120.570 -0.057 0.000 2.179 52 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 52 I C 2.991 179.080 176.117 -0.046 0.000 1.088 52 I CA 1.055 62.319 61.300 -0.060 0.000 1.357 52 I CB -0.376 37.579 38.000 -0.074 0.000 1.051 52 I HN 0.358 nan 8.210 nan 0.000 0.409 53 A N 0.710 123.504 122.820 -0.043 0.000 1.908 53 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 53 A C 2.317 179.880 177.584 -0.036 0.000 1.181 53 A CA 1.849 53.863 52.037 -0.039 0.000 0.627 53 A CB -0.765 18.210 19.000 -0.042 0.000 0.818 53 A HN 0.440 nan 8.150 nan 0.000 0.445 54 A N -1.381 121.417 122.820 -0.037 0.000 2.259 54 A HA 0.262 4.582 4.320 -0.000 0.000 0.208 54 A C 0.909 178.476 177.584 -0.028 0.000 1.201 54 A CA 0.814 52.832 52.037 -0.032 0.000 0.824 54 A CB -0.659 18.321 19.000 -0.033 0.000 0.838 54 A HN 0.774 nan 8.150 nan 0.000 0.485 55 N N -0.811 117.872 118.700 -0.029 0.000 2.776 55 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 55 N C 0.433 175.928 175.510 -0.024 0.000 1.111 55 N CA 1.249 54.284 53.050 -0.025 0.000 0.711 55 N CB -1.138 37.337 38.487 -0.019 0.000 1.065 55 N HN 0.620 nan 8.380 nan 0.000 0.556 56 E N -1.488 118.694 120.200 -0.029 0.000 2.431 56 E HA 0.371 4.721 4.350 -0.000 0.000 0.200 56 E C 0.560 177.144 176.600 -0.027 0.000 0.995 56 E CA 0.903 57.287 56.400 -0.026 0.000 0.915 56 E CB 0.594 30.277 29.700 -0.028 0.000 0.930 56 E HN 0.517 nan 8.360 nan 0.000 0.496 57 A N 0.341 123.138 122.820 -0.039 0.000 2.583 57 A HA 0.479 4.798 4.320 -0.000 0.000 0.289 57 A C -0.679 176.864 177.584 -0.069 0.000 1.151 57 A CA -0.568 51.439 52.037 -0.050 0.000 0.695 57 A CB 1.096 20.054 19.000 -0.069 0.000 1.290 57 A HN -0.138 nan 8.150 nan 0.000 0.419 58 D N -0.813 119.529 120.400 -0.098 0.000 2.457 58 D HA 0.433 5.073 4.640 -0.000 0.000 0.254 58 D C 0.430 176.608 176.300 -0.203 0.000 1.097 58 D CA 1.291 55.227 54.000 -0.106 0.000 0.870 58 D CB 1.148 41.919 40.800 -0.048 0.000 1.253 58 D HN 0.832 nan 8.370 nan 0.000 0.500 59 A N 0.463 123.046 122.820 -0.396 0.000 2.587 59 A HA 0.687 5.007 4.320 -0.000 0.000 0.293 59 A C -1.555 175.405 177.584 -1.039 0.000 1.087 59 A CA -0.648 50.968 52.037 -0.702 0.000 0.692 59 A CB 2.522 20.946 19.000 -0.960 0.000 1.291 59 A HN -0.055 nan 8.150 nan 0.000 0.407 60 V N 0.467 119.917 119.914 -0.774 0.000 2.966 60 V HA 0.557 4.677 4.120 -0.000 0.000 0.288 60 V C -0.800 175.243 176.094 -0.085 0.000 1.380 60 V CA -0.241 61.785 62.300 -0.458 0.000 0.966 60 V CB 2.430 34.135 31.823 -0.197 0.000 1.115 60 V HN 1.148 nan 8.190 nan 0.000 0.436 61 T N 7.335 121.991 114.554 0.170 0.000 2.806 61 T HA 0.710 5.060 4.350 -0.000 0.000 0.290 61 T C -0.434 174.393 174.700 0.211 0.000 0.966 61 T CA -0.128 62.152 62.100 0.300 0.000 1.060 61 T CB 0.724 69.876 68.868 0.474 0.000 0.927 61 T HN 0.504 nan 8.240 nan 0.000 0.485 62 L N 2.108 123.431 121.223 0.166 0.000 2.388 62 L HA 0.479 4.819 4.340 -0.000 0.000 0.264 62 L C 0.023 176.799 176.870 -0.156 0.000 0.998 62 L CA -1.292 53.566 54.840 0.030 0.000 0.817 62 L CB 2.184 44.271 42.059 0.046 0.000 1.338 62 L HN 0.623 nan 8.230 nan 0.000 0.414 63 D N 0.959 121.077 120.400 -0.470 0.000 2.399 63 D HA 0.223 4.863 4.640 -0.000 0.000 0.241 63 D C 1.071 177.304 176.300 -0.112 0.000 1.133 63 D CA 0.412 53.927 54.000 -0.810 0.000 0.890 63 D CB 1.692 42.194 40.800 -0.496 0.000 1.201 63 D HN 0.622 nan 8.370 nan 0.000 0.432 64 A N 3.130 126.026 122.820 0.126 0.000 1.927 64 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 64 A C 2.134 179.937 177.584 0.365 0.000 1.185 64 A CA 2.041 54.258 52.037 0.300 0.000 0.639 64 A CB -1.461 17.698 19.000 0.265 0.000 0.820 64 A HN 0.753 nan 8.150 nan 0.000 0.451 65 G N -0.496 108.507 108.800 0.339 0.000 2.432 65 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 65 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 65 G C 1.449 176.466 174.900 0.194 0.000 1.135 65 G CA 1.017 46.295 45.100 0.296 0.000 0.767 65 G HN 0.476 nan 8.290 nan 0.000 0.550 66 L N 0.321 121.598 121.223 0.089 0.000 2.341 66 L HA 0.052 4.392 4.340 -0.000 0.000 0.214 66 L C 2.750 179.708 176.870 0.147 0.000 1.115 66 L CA -0.098 54.767 54.840 0.041 0.000 0.820 66 L CB -0.149 41.783 42.059 -0.212 0.000 0.944 66 L HN 0.048 nan 8.230 nan 0.000 0.452 67 V N -0.587 119.437 119.914 0.184 0.000 2.490 67 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 67 V C 2.246 178.486 176.094 0.244 0.000 1.061 67 V CA 1.744 64.169 62.300 0.208 0.000 1.064 67 V CB -0.585 31.391 31.823 0.256 0.000 0.670 67 V HN 0.423 nan 8.190 nan 0.000 0.461 68 Y N 1.635 122.035 120.300 0.168 0.000 2.145 68 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 68 Y C 2.342 178.392 175.900 0.250 0.000 1.145 68 Y CA 2.087 60.289 58.100 0.169 0.000 1.148 68 Y CB -0.316 38.186 38.460 0.071 0.000 0.981 68 Y HN 0.331 nan 8.280 nan 0.000 0.507 69 D N 0.126 120.638 120.400 0.186 0.000 2.144 69 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 69 D C 2.231 178.561 176.300 0.048 0.000 0.984 69 D CA 1.428 55.490 54.000 0.103 0.000 0.834 69 D CB -0.624 40.298 40.800 0.203 0.000 0.955 69 D HN 0.482 nan 8.370 nan 0.000 0.465 70 A N 0.159 123.042 122.820 0.105 0.000 2.015 70 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 70 A C 2.098 179.705 177.584 0.038 0.000 1.163 70 A CA 1.118 53.202 52.037 0.078 0.000 0.646 70 A CB -0.921 18.144 19.000 0.108 0.000 0.806 70 A HN 0.443 nan 8.150 nan 0.000 0.448 71 Y N 0.522 120.768 120.300 -0.091 0.000 2.314 71 Y HA 0.190 4.740 4.550 -0.000 0.000 0.293 71 Y C 0.564 176.375 175.900 -0.149 0.000 1.129 71 Y CA 0.115 58.146 58.100 -0.115 0.000 1.201 71 Y CB -0.347 38.030 38.460 -0.140 0.000 0.999 71 Y HN 0.147 nan 8.280 nan 0.000 0.541 72 L N 1.949 122.861 121.223 -0.518 0.000 2.506 72 L HA 0.155 4.495 4.340 -0.000 0.000 0.281 72 L C 0.883 177.541 176.870 -0.355 0.000 1.228 72 L CA -0.045 54.457 54.840 -0.563 0.000 0.850 72 L CB -0.038 41.838 42.059 -0.304 0.000 1.110 72 L HN 0.300 nan 8.230 nan 0.000 0.496 73 A N 4.137 126.770 122.820 -0.313 0.000 2.425 73 A HA 0.338 4.658 4.320 -0.000 0.000 0.242 73 A C -1.288 176.220 177.584 -0.128 0.000 1.077 73 A CA -0.875 51.047 52.037 -0.191 0.000 0.781 73 A CB -0.249 18.658 19.000 -0.156 0.000 1.020 73 A HN 0.726 nan 8.150 nan 0.000 0.494 74 P HA 0.057 nan 4.420 nan 0.000 0.257 74 P C 0.144 177.394 177.300 -0.083 0.000 1.281 74 P CA 0.313 63.362 63.100 -0.085 0.000 0.826 74 P CB -0.033 31.631 31.700 -0.061 0.000 1.237 75 N N 1.171 119.815 118.700 -0.093 0.000 2.148 75 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 75 N C 0.065 175.528 175.510 -0.078 0.000 1.031 75 N CA 0.479 53.484 53.050 -0.074 0.000 0.848 75 N CB -0.834 37.617 38.487 -0.061 0.000 1.005 75 N HN 0.027 nan 8.380 nan 0.000 0.427 76 N N 0.414 119.041 118.700 -0.121 0.000 2.688 76 N HA -0.160 4.580 4.740 -0.000 0.000 0.258 76 N C -1.333 174.158 175.510 -0.031 0.000 1.016 76 N CA 0.012 52.994 53.050 -0.113 0.000 0.747 76 N CB -1.167 37.256 38.487 -0.106 0.000 0.895 76 N HN 0.265 nan 8.380 nan 0.000 0.543 77 L N 0.058 121.280 121.223 -0.002 0.000 2.375 77 L HA 0.508 4.848 4.340 -0.000 0.000 0.268 77 L C 0.710 177.617 176.870 0.063 0.000 1.058 77 L CA -0.708 54.144 54.840 0.020 0.000 0.803 77 L CB 1.189 43.256 42.059 0.013 0.000 1.212 77 L HN 0.246 nan 8.230 nan 0.000 0.451 78 K N 0.798 121.223 120.400 0.043 0.000 2.435 78 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 78 K C -2.888 173.712 176.600 -0.000 0.000 0.954 78 K CA -2.023 54.292 56.287 0.046 0.000 0.820 78 K CB 1.896 34.424 32.500 0.046 0.000 1.292 78 K HN 0.143 nan 8.250 nan 0.000 0.436 79 P HA -0.031 nan 4.420 nan 0.000 0.276 79 P C 0.442 177.674 177.300 -0.114 0.000 1.243 79 P CA -0.465 62.541 63.100 -0.157 0.000 0.768 79 P CB 1.250 32.686 31.700 -0.440 0.000 0.856 80 V N 1.920 121.801 119.914 -0.055 0.000 3.359 80 V HA 0.264 4.384 4.120 -0.000 0.000 0.245 80 V C 0.439 176.553 176.094 0.034 0.000 1.247 80 V CA 0.382 62.679 62.300 -0.005 0.000 1.145 80 V CB 0.412 32.259 31.823 0.040 0.000 0.906 80 V HN 0.188 nan 8.190 nan 0.000 0.464 81 V N 1.005 120.972 119.914 0.088 0.000 2.760 81 V HA 0.912 5.032 4.120 -0.000 0.000 0.309 81 V C -0.220 176.010 176.094 0.226 0.000 1.077 81 V CA -0.090 62.330 62.300 0.200 0.000 0.910 81 V CB 1.469 33.472 31.823 0.301 0.000 1.008 81 V HN 0.627 nan 8.190 nan 0.000 0.424 82 A N 3.143 126.142 122.820 0.298 0.000 2.355 82 A HA 0.817 5.137 4.320 -0.000 0.000 0.324 82 A C -0.347 177.499 177.584 0.436 0.000 1.117 82 A CA -0.647 51.598 52.037 0.347 0.000 0.785 82 A CB 0.999 20.203 19.000 0.340 0.000 1.254 82 A HN 0.831 nan 8.150 nan 0.000 0.453 83 E N 0.096 120.507 120.200 0.351 0.000 2.349 83 E HA 0.495 4.845 4.350 -0.000 0.000 0.262 83 E C -1.033 175.404 176.600 -0.271 0.000 1.088 83 E CA 0.029 56.440 56.400 0.018 0.000 0.899 83 E CB 1.023 30.683 29.700 -0.066 0.000 1.044 83 E HN 0.549 nan 8.360 nan 0.000 0.420 84 F N -0.185 119.371 119.950 -0.656 0.000 2.599 84 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 84 F C -1.445 173.782 175.800 -0.955 0.000 1.076 84 F CA -0.995 56.585 58.000 -0.700 0.000 0.937 84 F CB 0.601 39.424 39.000 -0.294 0.000 1.282 84 F HN 0.301 nan 8.300 nan 0.000 0.460 85 Y N 0.615 120.929 120.300 0.023 0.000 2.805 85 Y HA 0.808 5.358 4.550 -0.000 0.000 0.321 85 Y C 1.267 177.095 175.900 -0.120 0.000 1.203 85 Y CA -0.561 57.466 58.100 -0.123 0.000 1.165 85 Y CB 0.807 39.146 38.460 -0.202 0.000 1.371 85 Y HN 1.028 nan 8.280 nan 0.000 0.564 86 G N 0.496 109.245 108.800 -0.084 0.000 4.886 86 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.305 86 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.305 86 G C -0.015 174.519 174.900 -0.611 0.000 1.483 86 G CA 0.523 45.477 45.100 -0.245 0.000 1.029 86 G HN 1.557 nan 8.290 nan 0.000 0.746 87 S N -1.288 114.129 115.700 -0.472 0.000 2.615 87 S HA 0.660 5.130 4.470 -0.000 0.000 0.268 87 S C 0.276 174.846 174.600 -0.050 0.000 1.146 87 S CA 0.360 58.292 58.200 -0.446 0.000 0.818 87 S CB 1.396 64.453 63.200 -0.238 0.000 1.111 87 S HN 0.700 nan 8.310 nan 0.000 0.465 88 K N 0.438 120.869 120.400 0.052 0.000 2.217 88 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 88 K C 1.394 177.952 176.600 -0.071 0.000 1.051 88 K CA 1.571 57.914 56.287 0.093 0.000 0.952 88 K CB -0.219 32.359 32.500 0.130 0.000 0.736 88 K HN 0.607 nan 8.250 nan 0.000 0.453 89 E N 0.970 121.132 120.200 -0.064 0.000 2.051 89 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 89 E C 0.341 176.879 176.600 -0.103 0.000 0.991 89 E CA 1.164 57.520 56.400 -0.073 0.000 0.799 89 E CB 0.052 29.719 29.700 -0.054 0.000 0.748 89 E HN 0.105 nan 8.360 nan 0.000 0.449 90 D N 0.143 120.474 120.400 -0.116 0.000 2.441 90 D HA 0.148 4.788 4.640 -0.000 0.000 0.287 90 D C -2.685 173.524 176.300 -0.153 0.000 1.198 90 D CA -2.605 51.326 54.000 -0.115 0.000 0.894 90 D CB 0.545 41.303 40.800 -0.069 0.000 1.070 90 D HN -0.155 nan 8.370 nan 0.000 0.499 91 P HA 0.067 nan 4.420 nan 0.000 0.267 91 P C -0.766 176.435 177.300 -0.166 0.000 1.205 91 P CA 0.007 62.892 63.100 -0.359 0.000 0.765 91 P CB 0.674 31.737 31.700 -1.061 0.000 0.828 92 Q N 1.182 120.938 119.800 -0.074 0.000 2.322 92 Q HA 0.339 4.679 4.340 -0.000 0.000 0.265 92 Q C 0.344 176.303 176.000 -0.069 0.000 0.985 92 Q CA -0.549 55.135 55.803 -0.199 0.000 0.849 92 Q CB 1.101 29.523 28.738 -0.527 0.000 1.274 92 Q HN 0.433 nan 8.270 nan 0.000 0.449 93 T N -0.721 113.861 114.554 0.047 0.000 3.264 93 T HA 0.425 4.775 4.350 -0.000 0.000 0.257 93 T C -0.221 174.656 174.700 0.295 0.000 0.976 93 T CA -0.375 61.833 62.100 0.180 0.000 0.908 93 T CB -0.818 68.162 68.868 0.186 0.000 1.082 93 T HN 0.486 nan 8.240 nan 0.000 0.567 94 F N -0.871 119.197 119.950 0.198 0.000 2.713 94 F HA 0.775 5.302 4.527 -0.000 0.000 0.311 94 F C -1.604 174.210 175.800 0.025 0.000 1.141 94 F CA -2.115 55.898 58.000 0.022 0.000 0.939 94 F CB 0.973 39.858 39.000 -0.191 0.000 1.325 94 F HN 0.113 nan 8.300 nan 0.000 0.453 95 Y N -1.168 119.038 120.300 -0.157 0.000 2.728 95 Y HA 0.778 5.328 4.550 0.000 0.000 0.330 95 Y C -2.216 173.483 175.900 -0.336 0.000 1.234 95 Y CA -2.470 55.380 58.100 -0.418 0.000 1.070 95 Y CB 0.817 38.932 38.460 -0.575 0.000 1.300 95 Y HN 0.630 nan 8.280 nan 0.000 0.467 96 Y N 0.925 121.242 120.300 0.029 0.000 2.360 96 Y HA 0.735 5.285 4.550 -0.000 0.000 0.337 96 Y C 0.128 176.064 175.900 0.060 0.000 1.039 96 Y CA -0.941 57.137 58.100 -0.037 0.000 1.109 96 Y CB 1.900 40.303 38.460 -0.095 0.000 1.201 96 Y HN 0.861 nan 8.280 nan 0.000 0.458 97 A N 3.258 126.219 122.820 0.234 0.000 2.276 97 A HA 0.697 5.017 4.320 -0.000 0.000 0.300 97 A C -0.439 177.325 177.584 0.300 0.000 1.235 97 A CA -0.483 51.707 52.037 0.255 0.000 0.867 97 A CB -0.170 18.947 19.000 0.195 0.000 1.137 97 A HN 0.725 nan 8.150 nan 0.000 0.527 98 V N -0.800 119.283 119.914 0.281 0.000 3.126 98 V HA 0.965 5.084 4.120 -0.000 0.000 0.314 98 V C -0.030 176.226 176.094 0.270 0.000 1.138 98 V CA -0.574 61.883 62.300 0.261 0.000 1.034 98 V CB 1.694 33.636 31.823 0.199 0.000 1.075 98 V HN 1.568 nan 8.190 nan 0.000 0.442 99 A N 1.946 124.899 122.820 0.222 0.000 2.293 99 A HA 0.781 5.101 4.320 -0.000 0.000 0.312 99 A C -0.539 177.067 177.584 0.038 0.000 1.309 99 A CA -0.554 51.562 52.037 0.131 0.000 0.839 99 A CB 0.703 19.843 19.000 0.233 0.000 1.155 99 A HN 1.220 nan 8.150 nan 0.000 0.501 100 V N 3.485 123.395 119.914 -0.007 0.000 2.465 100 V HA 0.574 4.694 4.120 -0.000 0.000 0.279 100 V C 0.437 176.546 176.094 0.026 0.000 1.045 100 V CA -0.199 62.130 62.300 0.048 0.000 0.938 100 V CB 0.903 32.796 31.823 0.117 0.000 0.986 100 V HN 0.986 nan 8.190 nan 0.000 0.467 101 V N 1.983 121.931 119.914 0.057 0.000 3.160 101 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 101 V C -0.646 175.452 176.094 0.007 0.000 1.181 101 V CA -1.396 60.907 62.300 0.005 0.000 1.047 101 V CB 2.072 33.795 31.823 -0.167 0.000 1.068 101 V HN 0.694 nan 8.190 nan 0.000 0.441 102 K N 1.092 121.432 120.400 -0.100 0.000 2.174 102 K HA 0.403 4.723 4.320 -0.000 0.000 0.275 102 K C -0.146 176.322 176.600 -0.220 0.000 1.015 102 K CA -0.488 55.637 56.287 -0.269 0.000 0.933 102 K CB 1.089 33.418 32.500 -0.285 0.000 1.025 102 K HN 0.784 nan 8.250 nan 0.000 0.463 103 K N 2.234 122.493 120.400 -0.236 0.000 2.489 103 K HA -0.140 4.180 4.320 -0.000 0.000 0.278 103 K C -0.632 175.887 176.600 -0.135 0.000 1.000 103 K CA 0.609 56.801 56.287 -0.158 0.000 1.012 103 K CB 0.244 32.664 32.500 -0.133 0.000 0.903 103 K HN 0.605 nan 8.250 nan 0.000 0.485 104 D N 1.679 122.010 120.400 -0.114 0.000 3.012 104 D HA -0.166 4.474 4.640 -0.000 0.000 0.222 104 D C 0.500 176.758 176.300 -0.070 0.000 1.167 104 D CA 1.531 55.481 54.000 -0.084 0.000 0.854 104 D CB -1.477 39.285 40.800 -0.064 0.000 1.107 104 D HN 0.642 nan 8.370 nan 0.000 0.421 105 S N -0.786 114.854 115.700 -0.100 0.000 2.607 105 S HA 0.250 4.720 4.470 -0.000 0.000 0.224 105 S C 1.595 176.241 174.600 0.076 0.000 0.969 105 S CA 0.705 58.902 58.200 -0.005 0.000 0.927 105 S CB 0.343 63.563 63.200 0.035 0.000 0.772 105 S HN 1.015 nan 8.310 nan 0.000 0.533 106 G N 1.640 110.421 108.800 -0.032 0.000 2.350 106 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.298 106 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.298 106 G C -0.309 174.685 174.900 0.157 0.000 1.037 106 G CA 0.393 45.511 45.100 0.030 0.000 1.074 106 G HN 1.350 nan 8.290 nan 0.000 0.511 107 F N -2.462 117.492 119.950 0.006 0.000 2.672 107 F HA 0.757 5.284 4.527 -0.000 0.000 0.311 107 F C -0.541 175.279 175.800 0.032 0.000 1.113 107 F CA -1.655 56.356 58.000 0.019 0.000 0.996 107 F CB 0.883 39.897 39.000 0.023 0.000 1.286 107 F HN 0.125 nan 8.300 nan 0.000 0.441 108 Q N 2.212 122.134 119.800 0.205 0.000 2.293 108 Q HA 0.362 4.702 4.340 -0.000 0.000 0.216 108 Q C 0.900 177.061 176.000 0.268 0.000 1.003 108 Q CA -0.870 55.011 55.803 0.130 0.000 0.995 108 Q CB 1.376 30.167 28.738 0.088 0.000 1.172 108 Q HN 1.068 nan 8.270 nan 0.000 0.518 109 M N 1.803 121.522 119.600 0.199 0.000 2.279 109 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 109 M C 0.876 177.313 176.300 0.229 0.000 1.062 109 M CA 1.590 57.037 55.300 0.244 0.000 1.099 109 M CB -0.092 32.617 32.600 0.180 0.000 1.394 109 M HN 0.572 nan 8.290 nan 0.000 0.426 110 N N -0.479 118.325 118.700 0.173 0.000 2.370 110 N HA -0.049 4.691 4.740 -0.000 0.000 0.198 110 N C -0.132 175.462 175.510 0.139 0.000 1.156 110 N CA 0.314 53.449 53.050 0.142 0.000 0.839 110 N CB -0.242 38.301 38.487 0.093 0.000 0.989 110 N HN 0.545 nan 8.380 nan 0.000 0.468 111 Q N -0.045 119.861 119.800 0.178 0.000 2.144 111 Q HA 0.369 4.709 4.340 -0.000 0.000 0.305 111 Q C 0.724 176.759 176.000 0.058 0.000 0.876 111 Q CA -0.108 55.763 55.803 0.113 0.000 1.130 111 Q CB 0.709 29.535 28.738 0.146 0.000 1.267 111 Q HN 0.180 nan 8.270 nan 0.000 0.433 112 L N -0.217 121.081 121.223 0.124 0.000 2.341 112 L HA 0.118 4.458 4.340 -0.000 0.000 0.214 112 L C 1.129 177.858 176.870 -0.236 0.000 1.115 112 L CA 0.322 55.233 54.840 0.117 0.000 0.820 112 L CB 0.116 42.476 42.059 0.501 0.000 0.944 112 L HN 0.259 nan 8.230 nan 0.000 0.452 113 R N 0.303 120.431 120.500 -0.621 0.000 2.538 113 R HA 0.083 4.423 4.340 -0.000 0.000 0.282 113 R C 1.079 177.030 176.300 -0.583 0.000 1.009 113 R CA 1.049 56.414 56.100 -1.225 0.000 1.063 113 R CB 0.192 29.929 30.300 -0.938 0.000 0.945 113 R HN 0.328 nan 8.270 nan 0.000 0.414 114 G N 2.838 111.344 108.800 -0.491 0.000 2.199 114 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 114 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 114 G C -0.119 174.713 174.900 -0.113 0.000 0.982 114 G CA 0.142 45.109 45.100 -0.222 0.000 0.632 114 G HN 0.491 nan 8.290 nan 0.000 0.529 115 K N 0.532 120.886 120.400 -0.078 0.000 2.098 115 K HA 0.554 4.874 4.320 -0.000 0.000 0.244 115 K C 0.488 177.159 176.600 0.119 0.000 1.014 115 K CA -0.348 55.897 56.287 -0.071 0.000 0.917 115 K CB 0.711 33.041 32.500 -0.285 0.000 1.072 115 K HN 0.303 nan 8.250 nan 0.000 0.477 116 K N 0.965 121.356 120.400 -0.016 0.000 2.159 116 K HA 0.274 4.594 4.320 -0.000 0.000 0.266 116 K C -0.242 176.238 176.600 -0.200 0.000 0.975 116 K CA -0.490 55.773 56.287 -0.040 0.000 0.865 116 K CB 1.442 33.922 32.500 -0.032 0.000 1.087 116 K HN 0.693 nan 8.250 nan 0.000 0.446 117 S N 0.395 115.891 115.700 -0.340 0.000 2.513 117 S HA 0.475 4.945 4.470 -0.000 0.000 0.299 117 S C -0.445 173.946 174.600 -0.349 0.000 1.087 117 S CA -0.889 56.996 58.200 -0.524 0.000 1.012 117 S CB 0.979 63.547 63.200 -1.052 0.000 1.044 117 S HN 0.598 nan 8.310 nan 0.000 0.485 118 c N 4.134 122.484 118.600 -0.416 0.000 2.271 118 c HA 0.592 5.162 4.570 -0.000 0.000 0.323 118 c C -0.069 173.883 174.090 -0.230 0.000 1.245 118 c CA -0.632 55.552 56.329 -0.241 0.000 1.548 118 c CB -1.042 41.320 42.510 -0.247 0.000 2.214 118 c HN 0.863 nan 8.230 nan 0.000 0.477 119 H N 1.488 120.653 119.070 0.158 0.000 2.492 119 H HA 0.241 4.797 4.556 -0.000 0.000 0.345 119 H C 1.123 176.525 175.328 0.124 0.000 1.136 119 H CA -0.040 56.156 56.048 0.246 0.000 1.202 119 H CB 1.791 31.767 29.762 0.357 0.000 1.524 119 H HN 0.699 nan 8.280 nan 0.000 0.506 120 T N 0.370 115.030 114.554 0.176 0.000 2.746 120 T HA 0.061 4.411 4.350 -0.000 0.000 0.267 120 T C 1.041 175.642 174.700 -0.165 0.000 1.039 120 T CA 0.783 62.831 62.100 -0.086 0.000 1.142 120 T CB 0.078 68.798 68.868 -0.247 0.000 0.866 120 T HN 0.803 nan 8.240 nan 0.000 0.444 121 G N 0.225 109.019 108.800 -0.011 0.000 2.384 121 G HA2 0.422 4.382 3.960 -0.000 0.000 0.300 121 G HA3 0.422 4.382 3.960 -0.000 0.000 0.300 121 G C -1.701 173.133 174.900 -0.110 0.000 1.582 121 G CA -0.994 44.082 45.100 -0.040 0.000 0.875 121 G HN 0.391 nan 8.290 nan 0.000 0.628 122 L N 1.523 122.584 121.223 -0.270 0.000 2.499 122 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 122 L C 1.651 178.245 176.870 -0.459 0.000 1.195 122 L CA 2.498 56.923 54.840 -0.691 0.000 0.882 122 L CB 0.725 42.418 42.059 -0.609 0.000 1.133 122 L HN 2.254 nan 8.230 nan 0.000 0.483 123 G N 3.228 111.688 108.800 -0.566 0.000 2.179 123 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 123 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 123 G C 0.624 175.553 174.900 0.049 0.000 0.977 123 G CA 0.351 45.386 45.100 -0.107 0.000 0.641 123 G HN 0.620 nan 8.290 nan 0.000 0.533 124 R N 0.557 121.096 120.500 0.064 0.000 2.500 124 R HA 0.599 4.939 4.340 -0.000 0.000 0.275 124 R C 1.617 178.057 176.300 0.233 0.000 1.051 124 R CA 0.043 56.199 56.100 0.093 0.000 1.088 124 R CB 0.807 31.100 30.300 -0.012 0.000 1.063 124 R HN 0.157 nan 8.270 nan 0.000 0.511 125 S N 1.570 117.424 115.700 0.255 0.000 2.398 125 S HA -0.273 4.197 4.470 -0.000 0.000 0.220 125 S C 1.929 176.677 174.600 0.247 0.000 1.038 125 S CA 1.825 60.193 58.200 0.280 0.000 1.080 125 S CB -0.326 62.981 63.200 0.178 0.000 1.039 125 S HN 0.791 nan 8.310 nan 0.000 0.419 126 A N 1.095 124.097 122.820 0.303 0.000 1.897 126 A HA 0.177 4.497 4.320 -0.000 0.000 0.215 126 A C 2.289 180.067 177.584 0.323 0.000 1.181 126 A CA 1.579 53.810 52.037 0.323 0.000 0.620 126 A CB -1.241 18.044 19.000 0.475 0.000 0.821 126 A HN 0.548 nan 8.150 nan 0.000 0.443 127 G N -2.911 106.080 108.800 0.318 0.000 2.572 127 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.216 127 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.216 127 G C 1.166 176.361 174.900 0.493 0.000 1.133 127 G CA 0.936 46.267 45.100 0.385 0.000 0.791 127 G HN 0.640 nan 8.290 nan 0.000 0.538 128 W N -0.475 120.890 121.300 0.109 0.000 5.240 128 W HA 0.051 4.711 4.660 -0.000 0.000 0.175 128 W C 1.418 177.924 176.519 -0.021 0.000 1.922 128 W CA 0.187 57.546 57.345 0.023 0.000 2.107 128 W CB -0.415 29.036 29.460 -0.016 0.000 0.882 128 W HN 0.039 nan 8.180 nan 0.000 1.029 129 N N 1.799 120.632 118.700 0.222 0.000 2.037 129 N HA -0.216 4.524 4.740 -0.000 0.000 0.196 129 N C 1.496 176.985 175.510 -0.036 0.000 1.034 129 N CA 2.585 55.679 53.050 0.074 0.000 0.861 129 N CB -0.790 37.804 38.487 0.179 0.000 1.039 129 N HN 0.104 nan 8.380 nan 0.000 0.427 130 I N 1.392 121.983 120.570 0.034 0.000 2.133 130 I HA -0.122 4.048 4.170 -0.000 0.000 0.238 130 I C -0.627 175.422 176.117 -0.113 0.000 1.074 130 I CA 1.153 62.454 61.300 0.002 0.000 1.342 130 I CB -2.509 35.533 38.000 0.070 0.000 1.053 130 I HN 0.102 nan 8.210 nan 0.000 0.404 131 P HA -0.128 nan 4.420 nan 0.000 0.215 131 P C 1.976 179.025 177.300 -0.419 0.000 1.157 131 P CA 1.484 64.326 63.100 -0.430 0.000 0.863 131 P CB -0.037 30.987 31.700 -1.126 0.000 0.787 132 I N 0.062 120.320 120.570 -0.519 0.000 2.394 132 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 132 I C 2.635 178.553 176.117 -0.333 0.000 1.136 132 I CA 1.506 62.473 61.300 -0.555 0.000 1.425 132 I CB -2.217 35.166 38.000 -1.028 0.000 1.079 132 I HN 0.014 nan 8.210 nan 0.000 0.425 133 G N 0.842 109.480 108.800 -0.270 0.000 2.402 133 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 133 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 133 G C 1.824 176.653 174.900 -0.119 0.000 1.162 133 G CA 0.279 45.269 45.100 -0.183 0.000 0.777 133 G HN 0.324 nan 8.290 nan 0.000 0.539 134 L N -0.238 120.912 121.223 -0.120 0.000 2.093 134 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 134 L C 2.556 179.371 176.870 -0.091 0.000 1.085 134 L CA 0.566 55.359 54.840 -0.078 0.000 0.755 134 L CB -0.222 41.806 42.059 -0.051 0.000 0.904 134 L HN 0.180 nan 8.230 nan 0.000 0.435 135 L N -2.432 118.689 121.223 -0.168 0.000 2.558 135 L HA -0.089 4.251 4.340 -0.000 0.000 0.225 135 L C 2.228 178.918 176.870 -0.300 0.000 1.128 135 L CA -0.001 54.675 54.840 -0.274 0.000 0.868 135 L CB -0.528 41.246 42.059 -0.474 0.000 1.006 135 L HN 0.104 nan 8.230 nan 0.000 0.454 136 Y N 0.760 120.877 120.300 -0.305 0.000 2.096 136 Y HA -0.432 4.118 4.550 -0.000 0.000 0.276 136 Y C 2.467 178.244 175.900 -0.206 0.000 1.209 136 Y CA 2.010 59.954 58.100 -0.260 0.000 1.137 136 Y CB -0.370 37.972 38.460 -0.197 0.000 0.956 136 Y HN 0.202 nan 8.280 nan 0.000 0.506 137 c N -0.050 118.477 118.600 -0.121 0.000 2.539 137 c HA -0.019 4.551 4.570 -0.000 0.000 0.268 137 c C 1.873 175.861 174.090 -0.171 0.000 1.395 137 c CA 0.627 56.864 56.329 -0.153 0.000 1.757 137 c CB -0.964 41.533 42.510 -0.022 0.000 1.851 137 c HN 0.517 nan 8.230 nan 0.000 0.545 138 D N 0.701 120.983 120.400 -0.198 0.000 2.347 138 D HA 0.106 4.746 4.640 -0.000 0.000 0.213 138 D C 0.716 176.928 176.300 -0.148 0.000 0.985 138 D CA 0.381 54.307 54.000 -0.124 0.000 0.879 138 D CB -0.036 40.703 40.800 -0.103 0.000 0.919 138 D HN 0.438 nan 8.370 nan 0.000 0.526 139 L N 1.873 122.886 121.223 -0.349 0.000 2.436 139 L HA 0.250 4.590 4.340 -0.000 0.000 0.265 139 L C -1.947 174.824 176.870 -0.165 0.000 1.168 139 L CA -1.637 53.022 54.840 -0.302 0.000 0.815 139 L CB 0.302 42.078 42.059 -0.472 0.000 1.109 139 L HN -0.140 nan 8.230 nan 0.000 0.462 140 P HA 0.172 nan 4.420 nan 0.000 0.284 140 P C -1.149 176.103 177.300 -0.081 0.000 1.253 140 P CA -0.565 62.505 63.100 -0.050 0.000 0.800 140 P CB 0.787 32.485 31.700 -0.003 0.000 0.961 141 E N 3.028 123.188 120.200 -0.067 0.000 2.343 141 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 141 E C -1.701 174.885 176.600 -0.023 0.000 1.047 141 E CA -1.560 54.806 56.400 -0.057 0.000 0.874 141 E CB -0.232 29.442 29.700 -0.043 0.000 1.033 141 E HN 0.448 nan 8.360 nan 0.000 0.409 142 P HA 0.161 nan 4.420 nan 0.000 0.280 142 P C -0.243 177.040 177.300 -0.028 0.000 1.244 142 P CA -0.286 62.808 63.100 -0.010 0.000 0.784 142 P CB 0.831 32.541 31.700 0.017 0.000 0.913 143 R N 1.188 121.651 120.500 -0.061 0.000 2.320 143 R HA 0.131 4.471 4.340 -0.000 0.000 0.211 143 R C 0.595 176.904 176.300 0.015 0.000 0.931 143 R CA 0.213 56.249 56.100 -0.107 0.000 1.071 143 R CB 0.137 30.248 30.300 -0.315 0.000 1.025 143 R HN 0.427 nan 8.270 nan 0.000 0.495 144 K N 1.794 122.220 120.400 0.043 0.000 2.426 144 K HA 0.309 4.629 4.320 -0.000 0.000 0.254 144 K C -2.528 174.120 176.600 0.081 0.000 0.936 144 K CA -2.074 54.257 56.287 0.073 0.000 0.801 144 K CB 1.827 34.374 32.500 0.078 0.000 1.139 144 K HN -0.195 nan 8.250 nan 0.000 0.424 145 P HA 0.037 nan 4.420 nan 0.000 0.274 145 P C 0.512 177.827 177.300 0.025 0.000 1.231 145 P CA -0.630 62.519 63.100 0.081 0.000 0.790 145 P CB 0.767 32.545 31.700 0.129 0.000 0.951 146 L N 2.098 123.345 121.223 0.039 0.000 2.043 146 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 146 L C 2.014 178.876 176.870 -0.015 0.000 1.075 146 L CA 2.066 56.942 54.840 0.059 0.000 0.752 146 L CB -1.116 41.036 42.059 0.156 0.000 0.891 146 L HN 0.358 nan 8.230 nan 0.000 0.432 147 E N -0.541 119.542 120.200 -0.194 0.000 2.097 147 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 147 E C 2.210 178.590 176.600 -0.366 0.000 1.000 147 E CA 1.435 57.550 56.400 -0.476 0.000 0.804 147 E CB -0.249 28.530 29.700 -1.536 0.000 0.740 147 E HN 0.321 nan 8.360 nan 0.000 0.454 148 K N 0.158 120.413 120.400 -0.241 0.000 2.097 148 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 148 K C 1.976 178.621 176.600 0.076 0.000 1.050 148 K CA 1.187 57.531 56.287 0.096 0.000 0.938 148 K CB -0.084 32.554 32.500 0.230 0.000 0.718 148 K HN 0.150 nan 8.250 nan 0.000 0.442 149 A N 0.707 123.537 122.820 0.018 0.000 1.969 149 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 149 A C 2.261 179.851 177.584 0.011 0.000 1.169 149 A CA 1.221 53.253 52.037 -0.009 0.000 0.635 149 A CB -0.336 18.607 19.000 -0.096 0.000 0.810 149 A HN 0.138 nan 8.150 nan 0.000 0.445 150 V N -0.248 119.683 119.914 0.028 0.000 2.323 150 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 150 V C 3.033 179.285 176.094 0.264 0.000 1.041 150 V CA 1.688 64.050 62.300 0.104 0.000 1.025 150 V CB -1.181 30.715 31.823 0.122 0.000 0.656 150 V HN 0.572 nan 8.190 nan 0.000 0.451 151 A N 0.520 123.475 122.820 0.225 0.000 1.978 151 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 151 A C 1.975 179.692 177.584 0.221 0.000 1.170 151 A CA 2.100 54.291 52.037 0.256 0.000 0.636 151 A CB -0.575 18.572 19.000 0.244 0.000 0.810 151 A HN 0.599 nan 8.150 nan 0.000 0.448 152 N N -1.813 116.987 118.700 0.168 0.000 2.446 152 N HA 0.019 4.759 4.740 -0.000 0.000 0.179 152 N C 1.218 176.784 175.510 0.093 0.000 1.054 152 N CA 0.704 53.825 53.050 0.117 0.000 0.905 152 N CB -0.341 38.197 38.487 0.086 0.000 0.973 152 N HN 0.568 nan 8.380 nan 0.000 0.448 153 F N 0.598 120.496 119.950 -0.086 0.000 2.118 153 F HA 0.152 4.679 4.527 -0.000 0.000 0.293 153 F C 0.424 176.072 175.800 -0.254 0.000 1.102 153 F CA 0.557 58.404 58.000 -0.254 0.000 1.247 153 F CB -0.059 38.661 39.000 -0.467 0.000 1.017 153 F HN -0.264 nan 8.300 nan 0.000 0.475 154 F N 0.267 120.327 119.950 0.183 0.000 2.368 154 F HA 0.215 4.742 4.527 -0.000 0.000 0.315 154 F C 1.491 177.309 175.800 0.029 0.000 1.145 154 F CA -0.373 57.672 58.000 0.076 0.000 1.095 154 F CB 0.534 39.667 39.000 0.221 0.000 1.286 154 F HN -0.121 nan 8.300 nan 0.000 0.530 155 S N -0.315 115.511 115.700 0.210 0.000 2.552 155 S HA 0.601 5.071 4.470 -0.000 0.000 0.246 155 S C 0.099 174.775 174.600 0.128 0.000 1.019 155 S CA -0.003 58.264 58.200 0.111 0.000 1.045 155 S CB -0.696 62.528 63.200 0.039 0.000 0.784 155 S HN 1.277 nan 8.310 nan 0.000 0.453 156 G N 0.112 109.026 108.800 0.190 0.000 2.653 156 G HA2 0.342 4.302 3.960 -0.000 0.000 0.656 156 G HA3 0.342 4.302 3.960 -0.000 0.000 0.656 156 G C -0.867 174.125 174.900 0.155 0.000 1.419 156 G CA -0.537 44.659 45.100 0.160 0.000 0.862 156 G HN 0.608 nan 8.290 nan 0.000 0.639 157 S N -1.108 114.697 115.700 0.176 0.000 2.705 157 S HA 0.789 5.259 4.470 -0.000 0.000 0.280 157 S C -0.922 173.801 174.600 0.205 0.000 1.174 157 S CA -0.327 57.978 58.200 0.175 0.000 0.823 157 S CB 1.906 65.281 63.200 0.292 0.000 1.162 157 S HN 1.946 nan 8.310 nan 0.000 0.487 158 c N 1.958 120.703 118.600 0.240 0.000 2.356 158 c HA 0.831 5.401 4.570 -0.000 0.000 0.324 158 c C -0.255 174.031 174.090 0.327 0.000 1.167 158 c CA -0.190 56.290 56.329 0.252 0.000 1.420 158 c CB -0.980 41.678 42.510 0.247 0.000 2.036 158 c HN 0.932 nan 8.230 nan 0.000 0.435 159 A N 8.037 131.011 122.820 0.256 0.000 2.709 159 A HA 0.675 4.995 4.320 -0.000 0.000 0.332 159 A C -2.777 174.871 177.584 0.105 0.000 1.241 159 A CA -1.149 50.991 52.037 0.172 0.000 0.782 159 A CB 0.221 19.233 19.000 0.020 0.000 1.109 159 A HN 0.707 nan 8.150 nan 0.000 0.472 160 P HA 0.224 nan 4.420 nan 0.000 0.265 160 P C 0.512 177.898 177.300 0.144 0.000 1.187 160 P CA 0.369 63.600 63.100 0.218 0.000 0.766 160 P CB 0.258 32.209 31.700 0.419 0.000 0.820 161 c N 0.329 119.015 118.600 0.143 0.000 5.319 161 c HA -0.116 4.454 4.570 -0.000 0.000 0.239 161 c C 1.247 175.360 174.090 0.039 0.000 1.472 161 c CA 0.313 56.709 56.329 0.112 0.000 1.403 161 c CB -2.560 40.063 42.510 0.189 0.000 2.126 161 c HN 0.814 nan 8.230 nan 0.000 0.613 162 A N 0.616 123.439 122.820 0.006 0.000 2.346 162 A HA 0.483 4.803 4.320 -0.000 0.000 0.252 162 A C 0.205 177.850 177.584 0.103 0.000 1.089 162 A CA 0.664 52.703 52.037 0.004 0.000 0.797 162 A CB 0.164 19.149 19.000 -0.024 0.000 1.047 162 A HN 0.468 nan 8.150 nan 0.000 0.494 163 D N 0.893 121.412 120.400 0.198 0.000 2.393 163 D HA 0.309 4.949 4.640 -0.000 0.000 0.232 163 D C 1.369 177.771 176.300 0.171 0.000 1.192 163 D CA 0.645 54.750 54.000 0.174 0.000 0.882 163 D CB 0.772 41.678 40.800 0.178 0.000 1.038 163 D HN 0.499 nan 8.370 nan 0.000 0.499 164 G N 2.837 111.700 108.800 0.105 0.000 2.448 164 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 164 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 164 G C 1.406 176.326 174.900 0.032 0.000 1.127 164 G CA 0.906 46.060 45.100 0.090 0.000 0.766 164 G HN 0.502 nan 8.290 nan 0.000 0.552 165 T N 0.865 115.411 114.554 -0.013 0.000 2.737 165 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 165 T C 1.915 176.521 174.700 -0.156 0.000 1.038 165 T CA 1.597 63.660 62.100 -0.062 0.000 1.144 165 T CB -0.233 68.598 68.868 -0.061 0.000 0.866 165 T HN 0.219 nan 8.240 nan 0.000 0.434 166 D N 0.023 120.239 120.400 -0.306 0.000 2.213 166 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 166 D C -0.189 175.545 176.300 -0.944 0.000 0.961 166 D CA 0.687 54.252 54.000 -0.725 0.000 0.853 166 D CB 0.089 40.219 40.800 -1.117 0.000 0.967 166 D HN 0.388 nan 8.370 nan 0.000 0.496 167 F N -0.212 119.768 119.950 0.051 0.000 2.769 167 F HA 0.302 4.829 4.527 -0.000 0.000 0.358 167 F C -1.785 174.059 175.800 0.074 0.000 1.285 167 F CA -1.990 56.052 58.000 0.069 0.000 1.199 167 F CB 1.447 40.497 39.000 0.083 0.000 1.558 167 F HN -0.197 nan 8.300 nan 0.000 0.583 168 P HA -0.224 nan 4.420 nan 0.000 0.215 168 P C 1.028 178.419 177.300 0.151 0.000 1.153 168 P CA 1.691 64.865 63.100 0.123 0.000 0.853 168 P CB 0.368 32.113 31.700 0.076 0.000 0.788 169 Q N -0.263 119.640 119.800 0.172 0.000 2.234 169 Q HA -0.075 4.265 4.340 -0.000 0.000 0.206 169 Q C 2.266 178.387 176.000 0.201 0.000 0.980 169 Q CA 1.012 56.920 55.803 0.175 0.000 0.869 169 Q CB -0.918 27.931 28.738 0.185 0.000 0.912 169 Q HN 0.296 nan 8.270 nan 0.000 0.436 170 L N -0.920 120.440 121.223 0.228 0.000 2.551 170 L HA -0.053 4.287 4.340 -0.000 0.000 0.228 170 L C 0.721 177.709 176.870 0.197 0.000 1.153 170 L CA 0.184 55.162 54.840 0.228 0.000 0.851 170 L CB 0.068 42.259 42.059 0.220 0.000 0.959 170 L HN 0.371 nan 8.230 nan 0.000 0.451 171 c N -1.871 116.833 118.600 0.173 0.000 3.255 171 c HA 0.082 4.652 4.570 -0.000 0.000 0.282 171 c C 2.199 176.370 174.090 0.136 0.000 1.441 171 c CA -0.647 55.772 56.329 0.151 0.000 1.785 171 c CB -0.132 42.453 42.510 0.125 0.000 2.583 171 c HN 0.484 nan 8.230 nan 0.000 0.615 172 Q N 0.908 120.791 119.800 0.138 0.000 2.135 172 Q HA -0.162 4.177 4.340 -0.000 0.000 0.204 172 Q C 1.534 177.607 176.000 0.123 0.000 0.981 172 Q CA 1.599 57.472 55.803 0.118 0.000 0.856 172 Q CB 0.067 28.874 28.738 0.115 0.000 0.902 172 Q HN 0.507 nan 8.270 nan 0.000 0.425 173 L N -0.592 120.721 121.223 0.150 0.000 2.509 173 L HA 0.064 4.404 4.340 -0.000 0.000 0.222 173 L C 0.601 177.634 176.870 0.273 0.000 1.123 173 L CA 0.382 55.335 54.840 0.187 0.000 0.856 173 L CB 0.511 42.661 42.059 0.153 0.000 0.985 173 L HN 0.459 nan 8.230 nan 0.000 0.456 174 c N -3.467 115.259 118.600 0.210 0.000 3.430 174 c HA 0.490 5.060 4.570 -0.000 0.000 0.268 174 c C -2.689 171.463 174.090 0.105 0.000 1.101 174 c CA -2.350 54.075 56.329 0.160 0.000 1.286 174 c CB -0.262 42.386 42.510 0.229 0.000 1.795 174 c HN 0.013 nan 8.230 nan 0.000 0.569 175 P HA 0.271 nan 4.420 nan 0.000 0.257 175 P C 1.306 178.636 177.300 0.048 0.000 1.162 175 P CA 2.806 65.941 63.100 0.058 0.000 0.762 175 P CB 0.133 31.856 31.700 0.038 0.000 0.753 176 G N 2.647 111.480 108.800 0.056 0.000 2.279 176 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.223 176 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.223 176 G C 0.461 175.398 174.900 0.063 0.000 1.015 176 G CA -0.208 44.920 45.100 0.046 0.000 0.621 176 G HN 0.650 nan 8.290 nan 0.000 0.506 177 c N 1.261 119.914 118.600 0.089 0.000 4.167 177 c HA 0.027 4.597 4.570 -0.000 0.000 0.302 177 c C 1.777 175.929 174.090 0.103 0.000 1.384 177 c CA 0.470 56.867 56.329 0.114 0.000 2.041 177 c CB -2.049 40.526 42.510 0.109 0.000 1.303 177 c HN 2.019 nan 8.230 nan 0.000 0.718 178 G N -0.138 108.711 108.800 0.081 0.000 2.305 178 G HA2 0.247 4.207 3.960 -0.000 0.000 0.243 178 G HA3 0.247 4.207 3.960 -0.000 0.000 0.243 178 G C 0.537 175.461 174.900 0.040 0.000 1.288 178 G CA 0.484 45.603 45.100 0.032 0.000 0.901 178 G HN 1.038 nan 8.290 nan 0.000 0.516 179 c N 3.600 122.181 118.600 -0.031 0.000 2.365 179 c HA 0.686 5.256 4.570 -0.000 0.000 0.386 179 c C 0.929 174.733 174.090 -0.477 0.000 1.357 179 c CA 0.022 56.325 56.329 -0.042 0.000 1.747 179 c CB -2.815 39.751 42.510 0.092 0.000 2.487 179 c HN 0.991 nan 8.230 nan 0.000 0.585 180 S N -1.383 113.725 115.700 -0.987 0.000 2.636 180 S HA 0.252 4.722 4.470 -0.000 0.000 0.266 180 S C 0.571 174.625 174.600 -0.910 0.000 1.147 180 S CA 0.371 57.902 58.200 -1.114 0.000 0.815 180 S CB 0.491 63.438 63.200 -0.420 0.000 1.119 180 S HN 0.466 nan 8.310 nan 0.000 0.470 181 T N -0.079 114.249 114.554 -0.378 0.000 3.077 181 T HA 0.075 4.425 4.350 -0.000 0.000 0.269 181 T C 1.666 176.442 174.700 0.128 0.000 1.146 181 T CA 0.955 63.104 62.100 0.081 0.000 1.091 181 T CB -0.853 68.211 68.868 0.327 0.000 0.892 181 T HN 0.524 nan 8.240 nan 0.000 0.533 182 L N 0.634 121.846 121.223 -0.017 0.000 2.201 182 L HA 0.078 4.418 4.340 -0.000 0.000 0.212 182 L C 1.370 178.252 176.870 0.019 0.000 1.105 182 L CA 0.500 55.343 54.840 0.006 0.000 0.775 182 L CB -0.571 41.445 42.059 -0.072 0.000 0.913 182 L HN 0.316 nan 8.230 nan 0.000 0.440 183 N N 0.917 119.621 118.700 0.008 0.000 2.406 183 N HA -0.008 4.732 4.740 -0.000 0.000 0.251 183 N C 0.932 176.513 175.510 0.118 0.000 1.069 183 N CA -0.168 52.910 53.050 0.047 0.000 0.947 183 N CB 1.192 39.733 38.487 0.090 0.000 1.111 183 N HN 0.217 nan 8.380 nan 0.000 0.497 184 Q N 2.770 122.578 119.800 0.013 0.000 2.439 184 Q HA -0.120 4.220 4.340 -0.000 0.000 0.211 184 Q C -0.228 175.915 176.000 0.240 0.000 0.978 184 Q CA 1.383 57.212 55.803 0.043 0.000 0.897 184 Q CB -0.146 28.526 28.738 -0.111 0.000 0.956 184 Q HN 0.540 nan 8.270 nan 0.000 0.483 185 Y N -0.216 120.181 120.300 0.162 0.000 2.658 185 Y HA 0.319 4.869 4.550 -0.000 0.000 0.276 185 Y C -0.489 175.528 175.900 0.195 0.000 1.167 185 Y CA -2.202 55.985 58.100 0.146 0.000 1.230 185 Y CB -0.249 38.276 38.460 0.108 0.000 1.144 185 Y HN 0.151 nan 8.280 nan 0.000 0.529 186 F N 0.590 120.672 119.950 0.220 0.000 2.379 186 F HA 0.619 5.146 4.527 -0.000 0.000 0.332 186 F C 0.962 176.839 175.800 0.129 0.000 1.096 186 F CA 0.510 58.602 58.000 0.154 0.000 1.105 186 F CB 0.732 39.806 39.000 0.124 0.000 1.189 186 F HN 0.293 nan 8.300 nan 0.000 0.515 187 G N 4.155 112.398 108.800 -0.928 0.000 2.750 187 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.228 187 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.228 187 G C -0.082 174.672 174.900 -0.244 0.000 1.367 187 G CA 0.196 44.871 45.100 -0.708 0.000 0.871 187 G HN 0.808 nan 8.290 nan 0.000 0.560 188 Y N 0.255 120.512 120.300 -0.072 0.000 2.070 188 Y HA -0.069 4.481 4.550 -0.000 0.000 0.280 188 Y C 3.481 179.405 175.900 0.039 0.000 1.148 188 Y CA 2.428 60.521 58.100 -0.012 0.000 1.125 188 Y CB -0.873 37.557 38.460 -0.050 0.000 0.975 188 Y HN 0.427 nan 8.280 nan 0.000 0.492 189 S N -0.446 115.393 115.700 0.233 0.000 2.423 189 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 189 S C 2.287 177.024 174.600 0.229 0.000 1.014 189 S CA 0.928 59.251 58.200 0.205 0.000 0.965 189 S CB -0.784 62.509 63.200 0.154 0.000 0.785 189 S HN 0.654 nan 8.310 nan 0.000 0.495 190 G N 1.198 110.124 108.800 0.209 0.000 2.394 190 G HA2 0.021 3.981 3.960 -0.000 0.000 0.215 190 G HA3 0.021 3.981 3.960 -0.000 0.000 0.215 190 G C 1.545 176.548 174.900 0.172 0.000 1.165 190 G CA 0.711 45.969 45.100 0.263 0.000 0.784 190 G HN 0.542 nan 8.290 nan 0.000 0.535 191 A N 0.345 123.230 122.820 0.109 0.000 1.933 191 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 191 A C 2.143 179.711 177.584 -0.026 0.000 1.175 191 A CA 1.514 53.566 52.037 0.024 0.000 0.628 191 A CB -0.513 18.525 19.000 0.065 0.000 0.814 191 A HN 0.390 nan 8.150 nan 0.000 0.444 192 F N 0.516 120.432 119.950 -0.058 0.000 2.186 192 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 192 F C 2.103 177.839 175.800 -0.107 0.000 1.090 192 F CA 1.921 59.863 58.000 -0.096 0.000 1.307 192 F CB -0.156 38.786 39.000 -0.097 0.000 1.019 192 F HN 0.191 nan 8.300 nan 0.000 0.489 193 K N -0.325 119.995 120.400 -0.134 0.000 2.057 193 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 193 K C 2.482 178.826 176.600 -0.428 0.000 1.049 193 K CA 1.526 57.716 56.287 -0.162 0.000 0.931 193 K CB -0.830 31.772 32.500 0.170 0.000 0.714 193 K HN 0.480 nan 8.250 nan 0.000 0.440 194 c N 0.937 119.058 118.600 -0.800 0.000 2.403 194 c HA -0.136 4.434 4.570 -0.000 0.000 0.277 194 c C 2.501 176.245 174.090 -0.578 0.000 1.248 194 c CA 1.074 56.666 56.329 -1.229 0.000 1.762 194 c CB -0.908 40.979 42.510 -1.039 0.000 2.014 194 c HN 0.639 nan 8.230 nan 0.000 0.486 195 L N 1.314 122.260 121.223 -0.462 0.000 2.049 195 L HA 0.049 4.389 4.340 -0.000 0.000 0.203 195 L C 2.625 179.316 176.870 -0.298 0.000 1.074 195 L CA 2.342 56.983 54.840 -0.333 0.000 0.749 195 L CB -1.089 40.794 42.059 -0.294 0.000 0.907 195 L HN 0.354 nan 8.230 nan 0.000 0.439 196 K N -0.587 119.537 120.400 -0.459 0.000 2.063 196 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 196 K C 1.543 178.061 176.600 -0.136 0.000 1.048 196 K CA 1.963 58.081 56.287 -0.283 0.000 0.928 196 K CB -0.211 32.033 32.500 -0.427 0.000 0.713 196 K HN 0.384 nan 8.250 nan 0.000 0.442 197 D N -0.917 119.401 120.400 -0.137 0.000 2.310 197 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 197 D C 1.058 177.336 176.300 -0.037 0.000 0.965 197 D CA 1.319 55.297 54.000 -0.036 0.000 0.879 197 D CB 0.219 41.052 40.800 0.055 0.000 0.921 197 D HN 0.580 nan 8.370 nan 0.000 0.510 198 G N -0.400 108.350 108.800 -0.083 0.000 2.157 198 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.239 198 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.239 198 G C 1.189 176.060 174.900 -0.049 0.000 0.982 198 G CA 0.669 45.733 45.100 -0.060 0.000 0.650 198 G HN 0.494 nan 8.290 nan 0.000 0.527 199 A N -0.296 122.483 122.820 -0.070 0.000 1.897 199 A HA 0.582 4.902 4.320 -0.000 0.000 0.215 199 A C 1.749 179.292 177.584 -0.069 0.000 1.181 199 A CA 2.286 54.300 52.037 -0.038 0.000 0.620 199 A CB -0.238 18.749 19.000 -0.022 0.000 0.821 199 A HN 1.875 nan 8.150 nan 0.000 0.443 200 G N -2.136 106.584 108.800 -0.133 0.000 2.644 200 G HA2 0.468 4.428 3.960 -0.000 0.000 0.307 200 G HA3 0.468 4.428 3.960 -0.000 0.000 0.307 200 G C -0.509 174.327 174.900 -0.107 0.000 1.250 200 G CA -0.013 45.008 45.100 -0.131 0.000 0.996 200 G HN 0.056 nan 8.290 nan 0.000 0.489 201 D N -1.378 118.968 120.400 -0.090 0.000 2.388 201 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 201 D C 0.288 176.638 176.300 0.083 0.000 1.035 201 D CA 0.639 54.648 54.000 0.014 0.000 0.875 201 D CB 1.608 42.378 40.800 -0.050 0.000 0.984 201 D HN 0.120 nan 8.370 nan 0.000 0.508 202 V N 0.196 120.050 119.914 -0.101 0.000 2.888 202 V HA 0.675 4.795 4.120 -0.000 0.000 0.309 202 V C -1.792 174.013 176.094 -0.480 0.000 1.114 202 V CA -0.744 61.413 62.300 -0.238 0.000 0.940 202 V CB 2.098 33.747 31.823 -0.290 0.000 1.021 202 V HN 0.048 nan 8.190 nan 0.000 0.426 203 A N 5.556 128.099 122.820 -0.460 0.000 2.335 203 A HA 0.825 5.145 4.320 -0.000 0.000 0.304 203 A C -1.255 176.104 177.584 -0.374 0.000 1.118 203 A CA -0.354 51.459 52.037 -0.373 0.000 0.757 203 A CB 0.762 19.685 19.000 -0.127 0.000 1.188 203 A HN 0.716 nan 8.150 nan 0.000 0.460 204 F N 3.223 123.165 119.950 -0.013 0.000 2.377 204 F HA 0.440 4.967 4.527 -0.000 0.000 0.360 204 F C 0.817 176.708 175.800 0.151 0.000 1.147 204 F CA -0.124 57.922 58.000 0.078 0.000 1.170 204 F CB 0.786 39.833 39.000 0.078 0.000 1.339 204 F HN 0.513 nan 8.300 nan 0.000 0.552 205 V N 0.190 120.288 119.914 0.306 0.000 3.204 205 V HA 0.683 4.803 4.120 -0.000 0.000 0.308 205 V C -0.523 175.748 176.094 0.295 0.000 1.324 205 V CA -1.346 61.163 62.300 0.347 0.000 1.042 205 V CB 1.762 33.735 31.823 0.249 0.000 1.167 205 V HN 0.453 nan 8.190 nan 0.000 0.478 206 K N -0.150 120.328 120.400 0.131 0.000 2.210 206 K HA 0.494 4.814 4.320 -0.000 0.000 0.236 206 K C 0.895 177.429 176.600 -0.111 0.000 1.016 206 K CA 0.009 56.296 56.287 -0.000 0.000 0.913 206 K CB 1.288 33.616 32.500 -0.287 0.000 1.141 206 K HN 0.734 nan 8.250 nan 0.000 0.462 207 E N 0.851 120.955 120.200 -0.159 0.000 2.204 207 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 207 E C 1.230 177.686 176.600 -0.241 0.000 0.990 207 E CA 2.071 58.264 56.400 -0.346 0.000 0.821 207 E CB -0.219 28.920 29.700 -0.935 0.000 0.750 207 E HN 0.662 nan 8.360 nan 0.000 0.477 208 S N -0.264 115.279 115.700 -0.261 0.000 2.524 208 S HA 0.019 4.489 4.470 -0.000 0.000 0.216 208 S C 1.799 176.328 174.600 -0.119 0.000 0.987 208 S CA 0.580 58.709 58.200 -0.119 0.000 0.909 208 S CB -0.253 62.789 63.200 -0.264 0.000 0.781 208 S HN 0.221 nan 8.310 nan 0.000 0.521 209 T N 3.259 117.657 114.554 -0.261 0.000 2.624 209 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 209 T C 1.569 175.952 174.700 -0.529 0.000 1.041 209 T CA 1.777 63.682 62.100 -0.326 0.000 1.159 209 T CB -0.612 68.112 68.868 -0.240 0.000 0.863 209 T HN 0.460 nan 8.240 nan 0.000 0.434 210 I N 0.042 120.188 120.570 -0.706 0.000 2.286 210 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 210 I C 1.734 177.384 176.117 -0.778 0.000 1.115 210 I CA 1.499 62.144 61.300 -1.091 0.000 1.392 210 I CB -0.127 37.254 38.000 -1.032 0.000 1.065 210 I HN 0.167 nan 8.210 nan 0.000 0.418 211 F N 0.852 120.593 119.950 -0.349 0.000 2.293 211 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 211 F C 2.343 178.013 175.800 -0.216 0.000 1.086 211 F CA 0.976 58.839 58.000 -0.228 0.000 1.375 211 F CB -0.432 38.469 39.000 -0.165 0.000 1.045 211 F HN 0.075 nan 8.300 nan 0.000 0.516 212 E N -0.341 119.799 120.200 -0.100 0.000 2.435 212 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 212 E C 1.424 177.941 176.600 -0.138 0.000 1.029 212 E CA 0.344 56.677 56.400 -0.112 0.000 0.865 212 E CB -0.032 29.587 29.700 -0.135 0.000 0.833 212 E HN 0.444 nan 8.360 nan 0.000 0.510 213 N N -0.373 118.181 118.700 -0.243 0.000 2.460 213 N HA 0.111 4.851 4.740 -0.000 0.000 0.193 213 N C -0.069 175.368 175.510 -0.122 0.000 1.080 213 N CA 0.256 53.196 53.050 -0.183 0.000 0.869 213 N CB 1.149 39.474 38.487 -0.272 0.000 1.201 213 N HN 0.027 nan 8.380 nan 0.000 0.457 214 L N 1.203 122.306 121.223 -0.201 0.000 2.345 214 L HA 0.448 4.788 4.340 -0.000 0.000 0.274 214 L C 0.938 177.764 176.870 -0.073 0.000 0.999 214 L CA -0.401 54.373 54.840 -0.109 0.000 0.849 214 L CB 1.881 43.857 42.059 -0.138 0.000 1.220 214 L HN -0.055 nan 8.230 nan 0.000 0.422 215 A N 2.904 125.710 122.820 -0.023 0.000 2.014 215 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 215 A C 0.802 178.396 177.584 0.016 0.000 1.163 215 A CA 0.784 52.822 52.037 0.002 0.000 0.652 215 A CB -0.220 18.783 19.000 0.004 0.000 0.808 215 A HN 0.704 nan 8.150 nan 0.000 0.449 216 N N 0.040 118.749 118.700 0.015 0.000 2.479 216 N HA 0.133 4.873 4.740 -0.000 0.000 0.285 216 N C 0.510 176.037 175.510 0.027 0.000 1.075 216 N CA -0.353 52.712 53.050 0.025 0.000 0.967 216 N CB 1.440 39.943 38.487 0.027 0.000 1.137 216 N HN 0.175 nan 8.380 nan 0.000 0.472 217 K N 1.726 122.148 120.400 0.036 0.000 2.148 217 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 217 K C 1.362 177.986 176.600 0.038 0.000 1.050 217 K CA 0.741 57.053 56.287 0.042 0.000 0.942 217 K CB -0.042 32.488 32.500 0.049 0.000 0.724 217 K HN 0.633 nan 8.250 nan 0.000 0.446 218 A N 1.306 124.147 122.820 0.036 0.000 2.015 218 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 218 A C 1.661 179.276 177.584 0.052 0.000 1.163 218 A CA 1.616 53.674 52.037 0.036 0.000 0.646 218 A CB -0.200 18.816 19.000 0.028 0.000 0.806 218 A HN 0.305 nan 8.150 nan 0.000 0.448 219 D N -0.651 119.788 120.400 0.065 0.000 2.162 219 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 219 D C 2.099 178.513 176.300 0.190 0.000 0.967 219 D CA 0.700 54.768 54.000 0.112 0.000 0.840 219 D CB -0.183 40.676 40.800 0.099 0.000 0.972 219 D HN 0.430 nan 8.370 nan 0.000 0.482 220 R N 0.676 121.238 120.500 0.103 0.000 2.193 220 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 220 R C 1.114 177.498 176.300 0.139 0.000 1.055 220 R CA 0.536 56.685 56.100 0.081 0.000 0.995 220 R CB 0.097 30.332 30.300 -0.108 0.000 0.893 220 R HN 0.045 nan 8.270 nan 0.000 0.459 221 D N 0.591 121.047 120.400 0.093 0.000 2.350 221 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 221 D C 1.412 177.737 176.300 0.041 0.000 0.968 221 D CA 0.851 54.886 54.000 0.058 0.000 0.894 221 D CB 0.173 40.993 40.800 0.034 0.000 0.909 221 D HN 0.032 nan 8.370 nan 0.000 0.520 222 Q N -0.626 119.211 119.800 0.062 0.000 2.403 222 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 222 Q C -0.447 175.367 176.000 -0.310 0.000 0.932 222 Q CA 0.120 55.856 55.803 -0.112 0.000 0.945 222 Q CB 0.203 28.846 28.738 -0.159 0.000 1.045 222 Q HN 0.366 nan 8.270 nan 0.000 0.511 223 Y N -0.574 119.712 120.300 -0.023 0.000 2.562 223 Y HA 0.463 5.013 4.550 -0.000 0.000 0.343 223 Y C 0.377 176.253 175.900 -0.040 0.000 1.025 223 Y CA -0.963 57.122 58.100 -0.024 0.000 1.082 223 Y CB 1.723 40.190 38.460 0.012 0.000 1.264 223 Y HN -0.173 nan 8.280 nan 0.000 0.478 224 E N 0.868 121.133 120.200 0.108 0.000 2.456 224 E HA 0.617 4.967 4.350 -0.000 0.000 0.276 224 E C -1.732 174.892 176.600 0.039 0.000 0.981 224 E CA -1.020 55.402 56.400 0.037 0.000 0.814 224 E CB 2.858 32.538 29.700 -0.033 0.000 1.382 224 E HN 0.370 nan 8.360 nan 0.000 0.459 225 L N 1.520 122.759 121.223 0.028 0.000 2.346 225 L HA 0.477 4.817 4.340 -0.000 0.000 0.274 225 L C -0.723 176.159 176.870 0.020 0.000 1.007 225 L CA -0.867 54.001 54.840 0.045 0.000 0.818 225 L CB 1.194 43.304 42.059 0.085 0.000 1.284 225 L HN 0.288 nan 8.230 nan 0.000 0.424 226 L N 2.337 123.582 121.223 0.037 0.000 2.281 226 L HA 0.345 4.685 4.340 -0.000 0.000 0.285 226 L C -0.486 176.427 176.870 0.072 0.000 1.074 226 L CA -0.393 54.471 54.840 0.040 0.000 0.817 226 L CB 1.070 43.182 42.059 0.088 0.000 1.168 226 L HN 0.670 nan 8.230 nan 0.000 0.434 227 c N 3.341 121.967 118.600 0.043 0.000 2.364 227 c HA 0.264 4.834 4.570 -0.000 0.000 0.356 227 c C 1.941 176.053 174.090 0.036 0.000 1.201 227 c CA -0.840 55.507 56.329 0.031 0.000 2.227 227 c CB 1.189 43.701 42.510 0.003 0.000 2.387 227 c HN 0.812 nan 8.230 nan 0.000 0.546 228 L N 1.481 122.716 121.223 0.020 0.000 2.353 228 L HA -0.113 4.227 4.340 -0.000 0.000 0.220 228 L C 1.671 178.552 176.870 0.018 0.000 1.133 228 L CA 1.323 56.177 54.840 0.024 0.000 0.798 228 L CB -0.424 41.636 42.059 0.001 0.000 0.922 228 L HN 0.820 nan 8.230 nan 0.000 0.445 229 D N -1.676 118.728 120.400 0.007 0.000 2.434 229 D HA -0.081 4.559 4.640 -0.000 0.000 0.232 229 D C 0.081 176.389 176.300 0.014 0.000 1.166 229 D CA -0.248 53.756 54.000 0.006 0.000 0.830 229 D CB -0.558 40.238 40.800 -0.006 0.000 0.960 229 D HN 0.086 nan 8.370 nan 0.000 0.497 230 N N 0.263 118.980 118.700 0.028 0.000 2.727 230 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 230 N C -0.406 175.115 175.510 0.018 0.000 1.048 230 N CA 1.526 54.597 53.050 0.035 0.000 0.714 230 N CB -1.857 36.654 38.487 0.040 0.000 0.959 230 N HN 0.724 nan 8.380 nan 0.000 0.544 231 T N -3.286 111.272 114.554 0.007 0.000 2.838 231 T HA 0.775 5.124 4.350 -0.000 0.000 0.292 231 T C -0.134 174.557 174.700 -0.016 0.000 1.113 231 T CA -0.949 61.147 62.100 -0.008 0.000 1.008 231 T CB 2.679 71.542 68.868 -0.009 0.000 1.259 231 T HN 0.180 nan 8.240 nan 0.000 0.520 232 R N 0.096 120.579 120.500 -0.028 0.000 2.750 232 R HA 0.734 5.074 4.340 -0.000 0.000 0.281 232 R C -0.797 175.491 176.300 -0.020 0.000 0.972 232 R CA -1.004 55.076 56.100 -0.034 0.000 0.912 232 R CB 2.272 32.530 30.300 -0.070 0.000 1.187 232 R HN 0.570 nan 8.270 nan 0.000 0.464 233 K N 1.558 121.954 120.400 -0.006 0.000 2.482 233 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 233 K C -2.678 173.932 176.600 0.017 0.000 0.969 233 K CA -2.178 54.110 56.287 0.001 0.000 0.842 233 K CB 2.425 34.927 32.500 0.003 0.000 1.359 233 K HN 0.268 nan 8.250 nan 0.000 0.441 234 P HA -0.073 nan 4.420 nan 0.000 0.271 234 P C 0.945 178.288 177.300 0.071 0.000 1.233 234 P CA -0.368 62.755 63.100 0.038 0.000 0.789 234 P CB 0.426 32.147 31.700 0.034 0.000 0.951 235 V N -1.465 118.495 119.914 0.076 0.000 2.720 235 V HA -0.235 3.885 4.120 -0.000 0.000 0.256 235 V C 0.839 177.142 176.094 0.348 0.000 1.082 235 V CA 2.109 64.476 62.300 0.111 0.000 1.101 235 V CB -1.677 30.071 31.823 -0.124 0.000 0.693 235 V HN 0.373 nan 8.190 nan 0.000 0.479 236 D N 0.666 121.243 120.400 0.295 0.000 2.317 236 D HA -0.049 4.591 4.640 -0.000 0.000 0.211 236 D C 1.516 177.797 176.300 -0.032 0.000 0.966 236 D CA 0.959 55.128 54.000 0.282 0.000 0.876 236 D CB -0.225 40.667 40.800 0.154 0.000 0.927 236 D HN 0.610 nan 8.370 nan 0.000 0.519 237 E N 0.250 120.436 120.200 -0.023 0.000 2.349 237 E HA 0.014 4.364 4.350 -0.000 0.000 0.201 237 E C 0.328 176.845 176.600 -0.139 0.000 1.087 237 E CA -0.296 56.020 56.400 -0.140 0.000 1.128 237 E CB -0.107 29.557 29.700 -0.060 0.000 1.188 237 E HN 0.580 nan 8.360 nan 0.000 0.445 238 Y N -0.285 120.015 120.300 -0.001 0.000 2.333 238 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 238 Y C 1.579 177.425 175.900 -0.090 0.000 1.144 238 Y CA 0.585 58.669 58.100 -0.027 0.000 1.228 238 Y CB -0.292 38.147 38.460 -0.037 0.000 0.985 238 Y HN -0.131 nan 8.280 nan 0.000 0.542 239 K N 0.229 120.330 120.400 -0.499 0.000 2.283 239 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 239 K C 0.572 177.183 176.600 0.018 0.000 1.048 239 K CA 1.336 57.439 56.287 -0.307 0.000 0.948 239 K CB -0.047 32.220 32.500 -0.387 0.000 0.742 239 K HN 0.464 nan 8.250 nan 0.000 0.458 240 D N -0.903 119.468 120.400 -0.048 0.000 2.440 240 D HA 0.041 4.681 4.640 -0.000 0.000 0.216 240 D C -0.481 175.789 176.300 -0.050 0.000 1.150 240 D CA 0.223 54.198 54.000 -0.042 0.000 0.832 240 D CB 0.651 41.416 40.800 -0.059 0.000 0.992 240 D HN 0.038 nan 8.370 nan 0.000 0.502 241 c N 2.751 121.352 118.600 0.000 0.000 3.319 241 c HA 0.187 4.757 4.570 -0.000 0.000 0.258 241 c C -0.715 173.443 174.090 0.112 0.000 1.068 241 c CA -0.507 55.826 56.329 0.007 0.000 1.193 241 c CB -0.859 41.671 42.510 0.032 0.000 1.770 241 c HN 0.396 nan 8.230 nan 0.000 0.604 242 H N 1.255 120.371 119.070 0.077 0.000 2.949 242 H HA 0.506 5.062 4.556 -0.000 0.000 0.356 242 H C -0.084 175.326 175.328 0.138 0.000 1.212 242 H CA -0.863 55.265 56.048 0.133 0.000 1.136 242 H CB 0.963 30.829 29.762 0.173 0.000 1.869 242 H HN 0.314 nan 8.280 nan 0.000 0.556 243 L N -0.151 121.251 121.223 0.299 0.000 2.298 243 L HA 0.433 4.773 4.340 -0.000 0.000 0.209 243 L C 0.824 177.820 176.870 0.210 0.000 1.084 243 L CA 0.900 55.856 54.840 0.194 0.000 0.816 243 L CB 0.092 42.267 42.059 0.193 0.000 0.967 243 L HN 0.808 nan 8.230 nan 0.000 0.460 244 A N -0.624 122.405 122.820 0.349 0.000 2.522 244 A HA 0.439 4.759 4.320 -0.000 0.000 0.294 244 A C -1.549 176.149 177.584 0.190 0.000 1.001 244 A CA -0.635 51.560 52.037 0.264 0.000 0.642 244 A CB 0.842 19.905 19.000 0.105 0.000 1.326 244 A HN 0.051 nan 8.150 nan 0.000 0.435 245 Q N 0.140 119.953 119.800 0.022 0.000 2.256 245 Q HA 0.602 4.942 4.340 -0.000 0.000 0.257 245 Q C -0.417 175.407 176.000 -0.294 0.000 0.936 245 Q CA -0.766 54.909 55.803 -0.213 0.000 0.903 245 Q CB 2.202 30.730 28.738 -0.351 0.000 1.263 245 Q HN 1.170 nan 8.270 nan 0.000 0.440 246 V N -0.402 119.239 119.914 -0.455 0.000 2.914 246 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 246 V C -2.766 173.016 176.094 -0.519 0.000 1.084 246 V CA -3.058 58.877 62.300 -0.608 0.000 0.963 246 V CB 1.523 32.926 31.823 -0.700 0.000 1.025 246 V HN 0.584 nan 8.190 nan 0.000 0.432 247 P HA 0.229 nan 4.420 nan 0.000 0.269 247 P C 0.052 177.456 177.300 0.174 0.000 1.215 247 P CA 0.153 63.168 63.100 -0.141 0.000 0.780 247 P CB 0.404 31.962 31.700 -0.236 0.000 0.898 248 S N 1.467 117.426 115.700 0.431 0.000 2.600 248 S HA 0.137 4.606 4.470 -0.000 0.000 0.265 248 S C 0.210 175.278 174.600 0.779 0.000 1.325 248 S CA -0.438 58.235 58.200 0.788 0.000 1.002 248 S CB -0.194 63.416 63.200 0.683 0.000 0.921 248 S HN 0.414 nan 8.310 nan 0.000 0.554 249 H N 0.127 119.568 119.070 0.618 0.000 2.852 249 H HA 0.328 4.884 4.556 -0.000 0.000 0.362 249 H C 0.417 175.999 175.328 0.423 0.000 1.122 249 H CA 0.507 56.839 56.048 0.474 0.000 1.419 249 H CB 0.708 30.731 29.762 0.435 0.000 1.401 249 H HN 0.715 nan 8.280 nan 0.000 0.609 250 T N 1.355 116.164 114.554 0.425 0.000 2.916 250 T HA 0.269 4.619 4.350 -0.000 0.000 0.305 250 T C -0.929 173.914 174.700 0.238 0.000 1.119 250 T CA -0.854 61.419 62.100 0.289 0.000 1.008 250 T CB 1.038 69.930 68.868 0.039 0.000 1.129 250 T HN 0.264 nan 8.240 nan 0.000 0.480 251 V N 4.949 125.010 119.914 0.245 0.000 2.555 251 V HA 0.510 4.630 4.120 -0.000 0.000 0.286 251 V C 0.693 176.821 176.094 0.056 0.000 1.044 251 V CA -0.284 62.130 62.300 0.190 0.000 1.026 251 V CB 0.813 32.798 31.823 0.271 0.000 0.981 251 V HN 0.799 nan 8.190 nan 0.000 0.480 252 V N 2.087 122.000 119.914 -0.001 0.000 2.919 252 V HA 1.086 5.206 4.120 -0.000 0.000 0.316 252 V C -0.086 175.975 176.094 -0.056 0.000 1.077 252 V CA -0.490 61.799 62.300 -0.018 0.000 0.977 252 V CB 1.598 33.426 31.823 0.009 0.000 1.039 252 V HN 1.174 nan 8.190 nan 0.000 0.441 253 A N 2.161 124.961 122.820 -0.033 0.000 2.583 253 A HA 0.781 5.101 4.320 -0.000 0.000 0.289 253 A C -0.287 177.284 177.584 -0.021 0.000 1.151 253 A CA -1.168 50.844 52.037 -0.042 0.000 0.695 253 A CB 1.364 20.349 19.000 -0.026 0.000 1.290 253 A HN 0.905 nan 8.150 nan 0.000 0.419 254 R N 0.007 120.493 120.500 -0.024 0.000 2.734 254 R HA 0.213 4.553 4.340 -0.000 0.000 0.266 254 R C 0.745 177.044 176.300 -0.003 0.000 1.044 254 R CA 0.409 56.499 56.100 -0.015 0.000 1.128 254 R CB 0.472 30.762 30.300 -0.017 0.000 1.010 254 R HN 0.711 nan 8.270 nan 0.000 0.461 255 S N 1.030 116.729 115.700 -0.001 0.000 2.446 255 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 255 S C 0.571 175.175 174.600 0.006 0.000 1.016 255 S CA 0.544 58.748 58.200 0.007 0.000 0.943 255 S CB 0.245 63.450 63.200 0.008 0.000 0.786 255 S HN 0.483 nan 8.310 nan 0.000 0.508 256 M N 0.237 119.837 119.600 0.000 0.000 2.253 256 M HA 0.507 4.987 4.480 -0.000 0.000 0.314 256 M C 0.178 176.479 176.300 0.001 0.000 1.019 256 M CA -0.086 55.215 55.300 0.002 0.000 0.932 256 M CB 1.373 33.972 32.600 -0.002 0.000 1.606 256 M HN 0.299 nan 8.290 nan 0.000 0.430 257 G N 2.911 111.715 108.800 0.005 0.000 2.305 257 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 257 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 257 G C 0.472 175.375 174.900 0.005 0.000 1.036 257 G CA 0.454 45.557 45.100 0.006 0.000 0.887 257 G HN 1.122 nan 8.290 nan 0.000 0.505 258 G N -0.561 108.244 108.800 0.008 0.000 2.813 258 G HA2 0.303 4.263 3.960 -0.000 0.000 0.209 258 G HA3 0.303 4.263 3.960 -0.000 0.000 0.209 258 G C 0.957 175.867 174.900 0.016 0.000 1.150 258 G CA 0.604 45.708 45.100 0.006 0.000 0.785 258 G HN 1.044 nan 8.290 nan 0.000 0.535 259 K N 0.239 120.656 120.400 0.029 0.000 3.088 259 K HA -0.206 4.114 4.320 -0.000 0.000 0.273 259 K C 1.582 178.225 176.600 0.071 0.000 1.111 259 K CA 0.885 57.199 56.287 0.046 0.000 0.803 259 K CB -1.050 31.476 32.500 0.042 0.000 1.226 259 K HN 0.671 nan 8.250 nan 0.000 0.485 260 E N 1.128 121.370 120.200 0.069 0.000 2.160 260 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 260 E C 1.188 177.879 176.600 0.152 0.000 0.991 260 E CA 2.012 58.471 56.400 0.097 0.000 0.810 260 E CB -0.141 29.600 29.700 0.068 0.000 0.742 260 E HN 0.622 nan 8.360 nan 0.000 0.466 261 D N 2.071 122.550 120.400 0.133 0.000 2.097 261 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 261 D C 2.361 178.775 176.300 0.189 0.000 0.984 261 D CA 0.829 54.932 54.000 0.171 0.000 0.826 261 D CB -0.840 40.032 40.800 0.121 0.000 0.973 261 D HN 0.267 nan 8.370 nan 0.000 0.460 262 L N -0.042 121.261 121.223 0.133 0.000 2.083 262 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 262 L C 2.797 179.749 176.870 0.137 0.000 1.083 262 L CA 0.701 55.608 54.840 0.111 0.000 0.752 262 L CB -0.353 41.756 42.059 0.083 0.000 0.899 262 L HN -0.011 nan 8.230 nan 0.000 0.433 263 I N -0.943 119.731 120.570 0.173 0.000 2.179 263 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 263 I C 2.472 178.732 176.117 0.238 0.000 1.088 263 I CA 1.639 63.073 61.300 0.224 0.000 1.357 263 I CB -0.364 37.758 38.000 0.202 0.000 1.051 263 I HN 0.509 nan 8.210 nan 0.000 0.409 264 W N 2.118 123.470 121.300 0.088 0.000 2.381 264 W HA -0.216 4.444 4.660 0.000 0.000 0.301 264 W C 2.275 178.848 176.519 0.089 0.000 1.205 264 W CA 1.641 59.033 57.345 0.078 0.000 1.285 264 W CB -0.100 29.404 29.460 0.073 0.000 1.133 264 W HN 0.221 nan 8.180 nan 0.000 0.521 265 E N 0.758 120.912 120.200 -0.078 0.000 2.085 265 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 265 E C 2.340 178.841 176.600 -0.165 0.000 0.994 265 E CA 1.713 58.015 56.400 -0.162 0.000 0.801 265 E CB -0.458 29.247 29.700 0.008 0.000 0.743 265 E HN 0.276 nan 8.360 nan 0.000 0.453 266 L N 0.700 121.888 121.223 -0.058 0.000 2.027 266 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 266 L C 2.162 179.020 176.870 -0.020 0.000 1.074 266 L CA 1.548 56.382 54.840 -0.010 0.000 0.745 266 L CB -0.310 41.793 42.059 0.073 0.000 0.898 266 L HN 0.181 nan 8.230 nan 0.000 0.433 267 L N -0.273 120.888 121.223 -0.104 0.000 2.141 267 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 267 L C 2.331 179.078 176.870 -0.206 0.000 1.094 267 L CA 1.247 55.964 54.840 -0.206 0.000 0.763 267 L CB -0.782 40.969 42.059 -0.515 0.000 0.908 267 L HN 0.414 nan 8.230 nan 0.000 0.437 268 N N -0.096 118.274 118.700 -0.551 0.000 2.142 268 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 268 N C 1.920 177.323 175.510 -0.179 0.000 1.023 268 N CA 1.292 54.007 53.050 -0.559 0.000 0.852 268 N CB 0.066 37.948 38.487 -1.009 0.000 0.998 268 N HN 0.276 nan 8.380 nan 0.000 0.424 269 Q N -0.368 119.365 119.800 -0.112 0.000 2.046 269 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 269 Q C 2.031 178.135 176.000 0.174 0.000 0.975 269 Q CA 1.338 57.173 55.803 0.053 0.000 0.836 269 Q CB -0.257 28.517 28.738 0.060 0.000 0.896 269 Q HN 0.464 nan 8.270 nan 0.000 0.428 270 A N 2.077 125.007 122.820 0.183 0.000 1.873 270 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 270 A C 2.079 179.803 177.584 0.234 0.000 1.193 270 A CA 2.163 54.409 52.037 0.350 0.000 0.629 270 A CB -0.909 18.343 19.000 0.421 0.000 0.826 270 A HN 0.580 nan 8.150 nan 0.000 0.447 271 Q N -0.974 118.914 119.800 0.147 0.000 2.226 271 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 271 Q C 1.698 177.709 176.000 0.018 0.000 0.975 271 Q CA 1.577 57.429 55.803 0.081 0.000 0.866 271 Q CB -0.341 28.479 28.738 0.136 0.000 0.915 271 Q HN 0.765 nan 8.270 nan 0.000 0.440 272 E N 0.090 120.281 120.200 -0.015 0.000 2.072 272 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 272 E C 1.627 178.056 176.600 -0.285 0.000 0.982 272 E CA 1.289 57.607 56.400 -0.136 0.000 0.803 272 E CB 0.067 29.659 29.700 -0.180 0.000 0.755 272 E HN 0.619 nan 8.360 nan 0.000 0.453 273 H N -1.684 117.199 119.070 -0.311 0.000 2.415 273 H HA 0.028 4.584 4.556 -0.000 0.000 0.297 273 H C 0.608 175.419 175.328 -0.861 0.000 1.048 273 H CA 0.962 56.600 56.048 -0.684 0.000 1.365 273 H CB 0.298 29.401 29.762 -1.099 0.000 1.421 273 H HN 0.070 nan 8.280 nan 0.000 0.533 274 F N -0.111 119.920 119.950 0.134 0.000 2.735 274 F HA 0.350 4.876 4.527 -0.000 0.000 0.308 274 F C 1.429 177.142 175.800 -0.144 0.000 1.112 274 F CA -0.324 57.682 58.000 0.009 0.000 1.235 274 F CB 0.010 39.068 39.000 0.096 0.000 1.027 274 F HN 0.041 nan 8.300 nan 0.000 0.528 275 G N 0.362 109.161 108.800 -0.002 0.000 2.583 275 G HA2 0.105 4.065 3.960 -0.000 0.000 0.275 275 G HA3 0.105 4.065 3.960 -0.000 0.000 0.275 275 G C 0.132 175.042 174.900 0.016 0.000 1.342 275 G CA -0.710 44.398 45.100 0.013 0.000 1.030 275 G HN -0.019 nan 8.290 nan 0.000 0.520 276 K N 1.004 121.430 120.400 0.043 0.000 2.453 276 K HA 0.006 4.326 4.320 -0.000 0.000 0.280 276 K C -0.261 176.321 176.600 -0.031 0.000 1.045 276 K CA 0.623 56.890 56.287 -0.034 0.000 1.059 276 K CB 0.354 32.773 32.500 -0.135 0.000 0.901 276 K HN 0.561 nan 8.250 nan 0.000 0.475 277 D N 2.076 122.453 120.400 -0.039 0.000 3.012 277 D HA -0.172 4.468 4.640 -0.000 0.000 0.222 277 D C 0.662 176.950 176.300 -0.021 0.000 1.167 277 D CA 1.021 55.004 54.000 -0.028 0.000 0.854 277 D CB -0.248 40.539 40.800 -0.022 0.000 1.107 277 D HN 0.528 nan 8.370 nan 0.000 0.421 278 K N -0.342 120.045 120.400 -0.020 0.000 2.202 278 K HA 0.100 4.420 4.320 -0.000 0.000 0.201 278 K C 1.126 177.721 176.600 -0.007 0.000 1.051 278 K CA 0.427 56.696 56.287 -0.031 0.000 0.977 278 K CB 0.514 32.978 32.500 -0.061 0.000 0.792 278 K HN 0.171 nan 8.250 nan 0.000 0.469 279 S N 0.231 115.957 115.700 0.044 0.000 2.536 279 S HA 0.335 4.805 4.470 -0.000 0.000 0.287 279 S C 0.305 174.950 174.600 0.076 0.000 1.101 279 S CA -0.650 57.614 58.200 0.106 0.000 0.950 279 S CB 1.539 64.923 63.200 0.306 0.000 1.056 279 S HN -0.092 nan 8.310 nan 0.000 0.481 280 K N 2.132 122.575 120.400 0.072 0.000 2.400 280 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 280 K C 0.670 177.299 176.600 0.048 0.000 1.033 280 K CA 0.631 56.943 56.287 0.042 0.000 1.021 280 K CB 0.168 32.692 32.500 0.040 0.000 0.808 280 K HN 0.572 nan 8.250 nan 0.000 0.505 281 E N -0.721 119.531 120.200 0.087 0.000 2.140 281 E HA 0.088 4.438 4.350 -0.000 0.000 0.191 281 E C -0.328 176.193 176.600 -0.132 0.000 0.973 281 E CA 0.411 56.841 56.400 0.050 0.000 0.829 281 E CB 0.255 30.055 29.700 0.166 0.000 0.781 281 E HN 0.021 nan 8.360 nan 0.000 0.466 282 F N 0.000 119.763 119.950 -0.312 0.000 2.650 282 F HA 0.400 4.927 4.527 -0.000 0.000 0.310 282 F C -1.872 173.822 175.800 -0.176 0.000 1.112 282 F CA -0.849 56.863 58.000 -0.480 0.000 0.986 282 F CB 1.542 39.851 39.000 -1.152 0.000 1.285 282 F HN -0.351 nan 8.300 nan 0.000 0.440 283 Q N 5.010 124.202 119.800 -1.014 0.000 2.310 283 Q HA 0.431 4.771 4.340 -0.000 0.000 0.270 283 Q C 0.062 175.404 176.000 -1.098 0.000 1.025 283 Q CA -0.631 54.735 55.803 -0.728 0.000 0.772 283 Q CB 2.174 30.667 28.738 -0.408 0.000 1.253 283 Q HN 0.757 nan 8.270 nan 0.000 0.450 284 L N 1.433 122.136 121.223 -0.867 0.000 2.056 284 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 284 L C 0.298 176.657 176.870 -0.851 0.000 1.078 284 L CA 1.737 55.990 54.840 -0.978 0.000 0.749 284 L CB 0.071 41.397 42.059 -1.221 0.000 0.901 284 L HN 0.704 nan 8.230 nan 0.000 0.433 285 F N -0.516 119.257 119.950 -0.294 0.000 2.916 285 F HA 0.398 4.925 4.527 0.000 0.000 0.294 285 F C 0.613 176.290 175.800 -0.205 0.000 1.189 285 F CA -0.121 57.742 58.000 -0.228 0.000 1.369 285 F CB -0.757 38.056 39.000 -0.311 0.000 0.961 285 F HN 0.076 nan 8.300 nan 0.000 0.508 286 S N -1.553 114.070 115.700 -0.128 0.000 2.645 286 S HA 0.695 5.165 4.470 -0.000 0.000 0.268 286 S C -0.891 173.605 174.600 -0.174 0.000 1.110 286 S CA -0.676 57.454 58.200 -0.117 0.000 0.823 286 S CB 1.713 64.842 63.200 -0.118 0.000 1.091 286 S HN 0.140 nan 8.310 nan 0.000 0.466 287 S N 0.546 116.171 115.700 -0.125 0.000 2.580 287 S HA 0.637 5.107 4.470 -0.000 0.000 0.281 287 S C -2.613 171.889 174.600 -0.162 0.000 1.129 287 S CA -0.717 57.402 58.200 -0.135 0.000 0.862 287 S CB 1.554 64.735 63.200 -0.031 0.000 1.090 287 S HN 0.663 nan 8.310 nan 0.000 0.451 288 P HA 0.079 nan 4.420 nan 0.000 0.233 288 P C 0.575 177.684 177.300 -0.319 0.000 1.167 288 P CA 0.746 63.657 63.100 -0.316 0.000 0.770 288 P CB -0.198 31.276 31.700 -0.376 0.000 0.837 289 H N -0.724 118.348 119.070 0.003 0.000 2.553 289 H HA 0.421 4.977 4.556 -0.000 0.000 0.265 289 H C 1.347 176.623 175.328 -0.085 0.000 0.964 289 H CA 1.035 57.081 56.048 -0.004 0.000 1.156 289 H CB 0.499 30.306 29.762 0.075 0.000 1.411 289 H HN 0.207 nan 8.280 nan 0.000 0.558 290 G N 0.168 108.976 108.800 0.014 0.000 2.352 290 G HA2 0.097 4.057 3.960 -0.000 0.000 0.302 290 G HA3 0.097 4.057 3.960 -0.000 0.000 0.302 290 G C -1.437 173.483 174.900 0.033 0.000 1.370 290 G CA -1.068 44.026 45.100 -0.011 0.000 0.918 290 G HN -0.014 nan 8.290 nan 0.000 0.610 291 K N 0.577 121.012 120.400 0.057 0.000 2.130 291 K HA 0.477 4.797 4.320 -0.000 0.000 0.268 291 K C -0.559 176.116 176.600 0.124 0.000 0.983 291 K CA -0.484 55.846 56.287 0.071 0.000 0.893 291 K CB 1.151 33.690 32.500 0.065 0.000 1.066 291 K HN 0.545 nan 8.250 nan 0.000 0.450 292 D N 1.412 121.883 120.400 0.119 0.000 2.723 292 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 292 D C -0.582 175.828 176.300 0.182 0.000 1.138 292 D CA 0.895 54.996 54.000 0.168 0.000 0.676 292 D CB -1.215 39.716 40.800 0.219 0.000 1.069 292 D HN 0.390 nan 8.370 nan 0.000 0.430 293 L N 0.260 121.566 121.223 0.139 0.000 2.281 293 L HA 0.310 4.650 4.340 -0.000 0.000 0.285 293 L C 2.023 178.906 176.870 0.023 0.000 1.074 293 L CA -0.574 54.335 54.840 0.116 0.000 0.817 293 L CB 0.802 42.933 42.059 0.120 0.000 1.168 293 L HN 0.163 nan 8.230 nan 0.000 0.434 294 L N 1.536 122.733 121.223 -0.043 0.000 3.737 294 L HA -0.337 4.003 4.340 -0.000 0.000 0.370 294 L C -0.392 176.074 176.870 -0.672 0.000 0.709 294 L CA 1.491 56.101 54.840 -0.383 0.000 2.983 294 L CB -1.157 40.492 42.059 -0.683 0.000 0.704 294 L HN 0.434 nan 8.230 nan 0.000 0.728 295 F N -1.062 119.015 119.950 0.212 0.000 2.626 295 F HA 0.527 5.054 4.527 -0.000 0.000 0.311 295 F C 0.332 176.281 175.800 0.248 0.000 1.088 295 F CA -0.999 57.188 58.000 0.311 0.000 0.949 295 F CB 1.169 40.408 39.000 0.399 0.000 1.322 295 F HN -0.273 nan 8.300 nan 0.000 0.461 296 K N 0.738 121.381 120.400 0.405 0.000 2.326 296 K HA 0.102 4.422 4.320 -0.000 0.000 0.275 296 K C -0.069 176.609 176.600 0.129 0.000 1.018 296 K CA -0.103 56.290 56.287 0.177 0.000 0.962 296 K CB 0.625 33.122 32.500 -0.006 0.000 0.953 296 K HN 0.525 nan 8.250 nan 0.000 0.475 297 D N 0.336 120.764 120.400 0.047 0.000 2.219 297 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 297 D C 1.512 177.734 176.300 -0.130 0.000 0.970 297 D CA 1.325 55.322 54.000 -0.006 0.000 0.851 297 D CB 0.071 40.851 40.800 -0.034 0.000 0.943 297 D HN 0.524 nan 8.370 nan 0.000 0.488 298 S N -0.552 115.042 115.700 -0.175 0.000 2.561 298 S HA 0.234 4.704 4.470 -0.000 0.000 0.225 298 S C 1.006 175.535 174.600 -0.119 0.000 0.977 298 S CA -0.088 57.991 58.200 -0.202 0.000 0.926 298 S CB -0.081 62.922 63.200 -0.328 0.000 0.769 298 S HN 0.209 nan 8.310 nan 0.000 0.533 299 A N 0.925 123.580 122.820 -0.274 0.000 2.371 299 A HA 0.561 4.881 4.320 -0.000 0.000 0.257 299 A C 0.409 177.229 177.584 -1.274 0.000 1.089 299 A CA -0.318 51.309 52.037 -0.684 0.000 0.794 299 A CB 0.162 18.640 19.000 -0.871 0.000 1.029 299 A HN 0.500 nan 8.150 nan 0.000 0.488 300 H N -0.273 117.954 119.070 -1.404 0.000 2.874 300 H HA 0.429 4.985 4.556 -0.000 0.000 0.264 300 H C 0.941 175.372 175.328 -1.494 0.000 1.007 300 H CA 0.954 56.266 56.048 -1.226 0.000 1.207 300 H CB 0.984 30.334 29.762 -0.687 0.000 1.487 300 H HN 1.036 nan 8.280 nan 0.000 0.505 301 G N -1.063 106.543 108.800 -1.989 0.000 2.325 301 G HA2 0.310 4.270 3.960 -0.000 0.000 0.295 301 G HA3 0.310 4.270 3.960 -0.000 0.000 0.295 301 G C -1.861 172.344 174.900 -1.158 0.000 1.274 301 G CA -0.918 43.368 45.100 -1.356 0.000 0.857 301 G HN -0.019 nan 8.290 nan 0.000 0.499 302 F N -0.440 119.579 119.950 0.115 0.000 2.561 302 F HA 0.843 5.370 4.527 -0.000 0.000 0.321 302 F C 0.185 176.334 175.800 0.581 0.000 1.065 302 F CA -0.921 57.278 58.000 0.332 0.000 0.934 302 F CB 2.291 41.490 39.000 0.331 0.000 1.215 302 F HN 0.287 nan 8.300 nan 0.000 0.471 303 L N 1.851 123.476 121.223 0.670 0.000 2.408 303 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 303 L C -0.402 176.539 176.870 0.119 0.000 0.986 303 L CA -0.997 54.058 54.840 0.358 0.000 0.820 303 L CB 2.393 44.590 42.059 0.230 0.000 1.303 303 L HN 0.552 nan 8.230 nan 0.000 0.411 304 K N 1.441 121.610 120.400 -0.385 0.000 2.350 304 K HA 0.361 4.680 4.320 -0.000 0.000 0.279 304 K C -0.724 175.749 176.600 -0.212 0.000 1.027 304 K CA -0.439 55.507 56.287 -0.568 0.000 0.969 304 K CB 1.196 33.002 32.500 -1.156 0.000 0.954 304 K HN 0.306 nan 8.250 nan 0.000 0.474 305 V N 6.634 126.477 119.914 -0.119 0.000 2.583 305 V HA 0.156 4.276 4.120 -0.000 0.000 0.287 305 V C -1.919 174.141 176.094 -0.056 0.000 1.051 305 V CA -1.685 60.592 62.300 -0.038 0.000 1.010 305 V CB 0.928 32.715 31.823 -0.060 0.000 0.988 305 V HN 0.868 nan 8.190 nan 0.000 0.478 306 P HA 0.110 nan 4.420 nan 0.000 0.269 306 P C -2.590 174.702 177.300 -0.014 0.000 1.211 306 P CA -0.816 62.273 63.100 -0.018 0.000 0.781 306 P CB -0.439 31.270 31.700 0.015 0.000 0.877 307 P HA -0.003 nan 4.420 nan 0.000 0.260 307 P C -0.012 177.294 177.300 0.010 0.000 1.172 307 P CA 0.471 63.566 63.100 -0.007 0.000 0.760 307 P CB 0.018 31.715 31.700 -0.005 0.000 0.773 308 R N -0.083 120.425 120.500 0.013 0.000 3.610 308 R HA -0.228 4.112 4.340 -0.000 0.000 0.274 308 R C 0.377 176.700 176.300 0.038 0.000 1.123 308 R CA 0.332 56.447 56.100 0.025 0.000 0.747 308 R CB -1.801 28.514 30.300 0.026 0.000 1.149 308 R HN 0.538 nan 8.270 nan 0.000 0.471 309 M N 1.991 121.615 119.600 0.041 0.000 2.217 309 M HA 0.031 4.510 4.480 -0.000 0.000 0.354 309 M C 0.706 177.050 176.300 0.072 0.000 1.225 309 M CA 0.169 55.509 55.300 0.066 0.000 1.137 309 M CB 0.489 33.144 32.600 0.091 0.000 1.576 309 M HN 0.142 nan 8.290 nan 0.000 0.461 310 D N 3.727 124.177 120.400 0.083 0.000 2.388 310 D HA 0.270 4.910 4.640 -0.000 0.000 0.254 310 D C 0.480 176.822 176.300 0.068 0.000 1.111 310 D CA -0.170 53.880 54.000 0.084 0.000 0.993 310 D CB 1.179 42.033 40.800 0.090 0.000 1.118 310 D HN 0.707 nan 8.370 nan 0.000 0.502 311 A N 1.599 124.422 122.820 0.006 0.000 1.917 311 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 311 A C 2.083 179.649 177.584 -0.029 0.000 1.182 311 A CA 1.557 53.590 52.037 -0.006 0.000 0.633 311 A CB -0.578 18.352 19.000 -0.117 0.000 0.819 311 A HN 0.687 nan 8.150 nan 0.000 0.448 312 K N -1.199 119.057 120.400 -0.241 0.000 2.026 312 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 312 K C 2.183 178.803 176.600 0.033 0.000 1.048 312 K CA 1.632 57.855 56.287 -0.105 0.000 0.929 312 K CB -0.315 32.100 32.500 -0.141 0.000 0.713 312 K HN 0.600 nan 8.250 nan 0.000 0.439 313 M N 0.091 119.724 119.600 0.055 0.000 2.175 313 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 313 M C 2.224 178.588 176.300 0.106 0.000 1.063 313 M CA 1.410 56.760 55.300 0.082 0.000 1.119 313 M CB -0.146 32.502 32.600 0.080 0.000 1.377 313 M HN 0.100 nan 8.290 nan 0.000 0.415 314 Y N 1.166 121.491 120.300 0.043 0.000 2.114 314 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 314 Y C 1.764 177.718 175.900 0.089 0.000 1.143 314 Y CA 1.956 60.096 58.100 0.067 0.000 1.135 314 Y CB -0.560 37.945 38.460 0.076 0.000 0.980 314 Y HN 0.174 nan 8.280 nan 0.000 0.499 315 L N -0.189 121.034 121.223 -0.001 0.000 2.083 315 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 315 L C 1.253 178.117 176.870 -0.010 0.000 1.083 315 L CA 0.908 55.743 54.840 -0.008 0.000 0.752 315 L CB -1.125 41.086 42.059 0.254 0.000 0.899 315 L HN 0.542 nan 8.230 nan 0.000 0.433 316 G N -2.644 106.169 108.800 0.022 0.000 2.570 316 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.686 316 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.686 316 G C -0.436 174.514 174.900 0.083 0.000 1.257 316 G CA -0.147 44.979 45.100 0.043 0.000 0.846 316 G HN -0.064 nan 8.290 nan 0.000 0.627 317 Y N 0.598 120.894 120.300 -0.008 0.000 2.184 317 Y HA -0.000 4.550 4.550 -0.000 0.000 0.290 317 Y C 2.797 178.687 175.900 -0.017 0.000 1.129 317 Y CA 2.639 60.731 58.100 -0.014 0.000 1.144 317 Y CB -0.169 38.281 38.460 -0.016 0.000 0.995 317 Y HN 0.753 nan 8.280 nan 0.000 0.513 318 E N -0.990 119.172 120.200 -0.063 0.000 2.013 318 E HA -0.355 3.995 4.350 -0.000 0.000 0.202 318 E C 2.054 178.582 176.600 -0.121 0.000 1.018 318 E CA 1.941 58.275 56.400 -0.110 0.000 0.834 318 E CB -1.050 28.643 29.700 -0.011 0.000 0.770 318 E HN 0.521 nan 8.360 nan 0.000 0.459 319 Y N 1.842 122.039 120.300 -0.172 0.000 2.151 319 Y HA -0.229 4.320 4.550 -0.000 0.000 0.284 319 Y C 2.268 178.036 175.900 -0.220 0.000 1.166 319 Y CA 1.006 59.006 58.100 -0.167 0.000 1.163 319 Y CB -0.371 38.014 38.460 -0.125 0.000 0.974 319 Y HN -0.166 nan 8.280 nan 0.000 0.511 320 V N -1.074 118.667 119.914 -0.287 0.000 2.626 320 V HA -0.263 3.857 4.120 -0.000 0.000 0.252 320 V C 2.200 178.006 176.094 -0.481 0.000 1.067 320 V CA 2.214 64.260 62.300 -0.424 0.000 1.081 320 V CB -0.939 30.754 31.823 -0.216 0.000 0.686 320 V HN 0.414 nan 8.190 nan 0.000 0.468 321 T N 0.238 114.502 114.554 -0.483 0.000 2.857 321 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 321 T C 2.115 176.599 174.700 -0.360 0.000 1.048 321 T CA 1.348 63.174 62.100 -0.456 0.000 1.139 321 T CB -0.261 68.279 68.868 -0.547 0.000 0.874 321 T HN 0.551 nan 8.240 nan 0.000 0.455 322 A N 1.399 124.015 122.820 -0.340 0.000 1.883 322 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 322 A C 2.241 179.606 177.584 -0.365 0.000 1.186 322 A CA 1.318 53.180 52.037 -0.292 0.000 0.624 322 A CB -0.801 18.080 19.000 -0.198 0.000 0.822 322 A HN 0.522 nan 8.150 nan 0.000 0.444 323 I N -1.114 119.146 120.570 -0.518 0.000 2.226 323 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 323 I C 2.821 178.684 176.117 -0.423 0.000 1.100 323 I CA 1.275 62.255 61.300 -0.533 0.000 1.374 323 I CB -0.360 37.147 38.000 -0.822 0.000 1.057 323 I HN 0.301 nan 8.210 nan 0.000 0.413 324 R N 0.895 121.146 120.500 -0.415 0.000 2.070 324 R HA -0.144 4.196 4.340 -0.000 0.000 0.233 324 R C 1.918 178.079 176.300 -0.232 0.000 1.137 324 R CA 1.848 57.784 56.100 -0.273 0.000 0.945 324 R CB -0.590 29.575 30.300 -0.224 0.000 0.845 324 R HN 0.477 nan 8.270 nan 0.000 0.430 325 N N 0.398 118.940 118.700 -0.265 0.000 2.513 325 N HA -0.156 4.584 4.740 -0.000 0.000 0.187 325 N C 1.353 176.612 175.510 -0.418 0.000 1.056 325 N CA 0.204 53.082 53.050 -0.288 0.000 0.907 325 N CB 0.065 38.391 38.487 -0.269 0.000 0.954 325 N HN 0.061 nan 8.380 nan 0.000 0.445 326 L N 0.420 121.422 121.223 -0.369 0.000 2.253 326 L HA 0.132 4.472 4.340 -0.000 0.000 0.205 326 L C 2.016 178.737 176.870 -0.248 0.000 1.078 326 L CA 1.144 55.745 54.840 -0.399 0.000 0.805 326 L CB 0.009 41.916 42.059 -0.253 0.000 0.963 326 L HN -0.144 nan 8.230 nan 0.000 0.459 327 R N -0.562 119.842 120.500 -0.159 0.000 2.062 327 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 327 R C 1.862 178.134 176.300 -0.045 0.000 1.128 327 R CA 1.792 57.857 56.100 -0.058 0.000 0.960 327 R CB -0.019 30.265 30.300 -0.026 0.000 0.855 327 R HN 0.451 nan 8.270 nan 0.000 0.432 328 E N -1.121 119.030 120.200 -0.082 0.000 2.067 328 E HA 0.229 4.579 4.350 -0.000 0.000 0.194 328 E C 0.286 176.835 176.600 -0.084 0.000 0.950 328 E CA 0.281 56.654 56.400 -0.045 0.000 0.872 328 E CB -0.040 29.638 29.700 -0.037 0.000 0.877 328 E HN 0.241 nan 8.360 nan 0.000 0.470 329 G N 1.406 110.108 108.800 -0.163 0.000 3.276 329 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.540 329 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.540 329 G C -0.408 174.455 174.900 -0.062 0.000 0.717 329 G CA 0.392 45.344 45.100 -0.246 0.000 1.000 329 G HN 0.142 nan 8.290 nan 0.000 0.509 330 T N 3.261 117.798 114.554 -0.027 0.000 2.841 330 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 330 T C 0.821 175.562 174.700 0.069 0.000 1.000 330 T CA -0.236 61.897 62.100 0.054 0.000 0.977 330 T CB 1.416 70.298 68.868 0.022 0.000 0.979 330 T HN 0.859 nan 8.240 nan 0.000 0.446 331 c N 0.000 118.669 118.600 0.116 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.385 56.329 0.093 0.000 1.963 331 c CB 0.000 42.555 42.510 0.074 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568