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 3a3o_1_A DATA FIRST_RESID 81 DATA SEQUENCE QPAQTIPWGI ERVKAPSVWS ITDGSVSVIQ VAVLDTGVDY DHPDLAANIA DATA SEQUENCE WcVSTLRGKV STKLRDcADQ NGHGTHVIGT IAALNNDIGV VGVAPGVQIY DATA SEQUENCE SVRVLDARGS GSYSDIAIGI EQAILGPDGV ADKDGDGIIA GDPDDDAAEV DATA SEQUENCE ISMSLGGPAD DSYLYDMIIQ AYNAGIVIVA ASGNEGAPSP SYPAAYPEVI DATA SEQUENCE AVGAIDSNDN IASFSNRQPE VSAPGVDILS TYPDDSYETL MGTAMATPHV DATA SEQUENCE SGVVALIQAA YYQKYGKILP VGTFDDISKN TVRGILHITA DDLGPTGWDA DATA SEQUENCE DYGYGVVRAA LAVQAALG 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 81 Q HA 0.000 nan 4.340 nan 0.000 0.214 81 Q C 0.000 176.029 176.000 0.049 0.000 1.003 81 Q CA 0.000 55.856 55.803 0.089 0.000 1.022 81 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 82 P HA 0.484 nan 4.420 nan 0.000 0.274 82 P C -0.643 176.620 177.300 -0.063 0.000 1.237 82 P CA -0.441 62.635 63.100 -0.040 0.000 0.793 82 P CB 0.483 32.122 31.700 -0.102 0.000 0.977 83 A N 1.482 124.274 122.820 -0.047 0.000 2.483 83 A HA 0.049 4.336 4.320 -0.055 0.000 0.238 83 A C 0.556 178.099 177.584 -0.068 0.000 1.070 83 A CA -0.231 51.782 52.037 -0.040 0.000 0.770 83 A CB -0.336 18.651 19.000 -0.021 0.000 1.008 83 A HN 0.685 nan 8.150 nan 0.000 0.497 84 Q N 0.799 120.570 119.800 -0.050 0.000 2.300 84 Q HA 0.294 4.601 4.340 -0.055 0.000 0.280 84 Q C -0.287 175.691 176.000 -0.036 0.000 1.033 84 Q CA 0.526 56.296 55.803 -0.056 0.000 0.903 84 Q CB 0.330 29.053 28.738 -0.025 0.000 1.195 84 Q HN 0.787 nan 8.270 nan 0.000 0.386 85 T N 2.569 117.095 114.554 -0.047 0.000 2.932 85 T HA 0.559 4.875 4.350 -0.055 0.000 0.289 85 T C 0.027 174.744 174.700 0.028 0.000 1.039 85 T CA -0.834 61.265 62.100 -0.002 0.000 1.024 85 T CB 0.900 69.767 68.868 -0.003 0.000 1.090 85 T HN 0.529 nan 8.240 nan 0.000 0.496 86 I N 2.571 123.182 120.570 0.067 0.000 2.297 86 I HA 0.290 4.427 4.170 -0.055 0.000 0.291 86 I C -2.246 173.926 176.117 0.092 0.000 1.033 86 I CA -2.244 59.116 61.300 0.100 0.000 1.253 86 I CB 0.724 38.806 38.000 0.136 0.000 1.396 86 I HN 0.340 nan 8.210 nan 0.000 0.476 87 P HA -0.079 nan 4.420 nan 0.000 0.269 87 P C 0.897 178.249 177.300 0.087 0.000 1.217 87 P CA -0.296 62.849 63.100 0.074 0.000 0.783 87 P CB 0.374 32.079 31.700 0.009 0.000 0.898 88 W N 1.580 122.925 121.300 0.074 0.000 2.342 88 W HA -0.107 4.521 4.660 -0.054 0.000 0.297 88 W C 1.252 177.807 176.519 0.061 0.000 1.213 88 W CA 1.381 58.759 57.345 0.054 0.000 1.251 88 W CB -1.929 27.553 29.460 0.038 0.000 1.136 88 W HN 0.397 nan 8.180 nan 0.000 0.526 89 G N 2.080 110.362 108.800 -0.864 0.000 2.408 89 G HA2 -0.199 3.728 3.960 -0.055 0.000 0.217 89 G HA3 -0.199 3.728 3.960 -0.055 0.000 0.217 89 G C 1.462 176.229 174.900 -0.221 0.000 1.150 89 G CA 1.348 45.891 45.100 -0.929 0.000 0.776 89 G HN 0.123 nan 8.290 nan 0.000 0.542 90 I N 1.262 121.819 120.570 -0.022 0.000 2.226 90 I HA -0.072 4.065 4.170 -0.055 0.000 0.245 90 I C 2.564 178.696 176.117 0.026 0.000 1.100 90 I CA 0.809 62.154 61.300 0.076 0.000 1.374 90 I CB -0.978 37.091 38.000 0.115 0.000 1.057 90 I HN 0.196 nan 8.210 nan 0.000 0.413 91 E N 0.501 120.718 120.200 0.029 0.000 2.077 91 E HA -0.234 4.083 4.350 -0.055 0.000 0.193 91 E C 2.266 178.883 176.600 0.028 0.000 0.989 91 E CA 0.887 57.300 56.400 0.023 0.000 0.800 91 E CB -0.268 29.479 29.700 0.077 0.000 0.746 91 E HN 0.295 nan 8.360 nan 0.000 0.452 92 R N 1.287 121.824 120.500 0.061 0.000 2.096 92 R HA -0.104 4.203 4.340 -0.055 0.000 0.235 92 R C 2.164 178.473 176.300 0.015 0.000 1.127 92 R CA 1.322 57.471 56.100 0.082 0.000 0.968 92 R CB -0.500 29.901 30.300 0.168 0.000 0.861 92 R HN 0.183 nan 8.270 nan 0.000 0.440 93 V N -1.523 118.382 119.914 -0.015 0.000 3.620 93 V HA 0.249 4.336 4.120 -0.055 0.000 0.286 93 V C -0.256 175.829 176.094 -0.016 0.000 1.288 93 V CA -0.121 62.177 62.300 -0.004 0.000 1.178 93 V CB -0.528 31.312 31.823 0.028 0.000 0.986 93 V HN 0.248 nan 8.190 nan 0.000 0.431 94 K N -0.458 119.917 120.400 -0.043 0.000 3.125 94 K HA -0.236 4.051 4.320 -0.055 0.000 0.268 94 K C 1.005 177.515 176.600 -0.150 0.000 1.078 94 K CA 0.976 57.211 56.287 -0.088 0.000 0.775 94 K CB -2.212 30.252 32.500 -0.060 0.000 1.253 94 K HN 0.869 nan 8.250 nan 0.000 0.486 95 A N -0.039 122.672 122.820 -0.182 0.000 1.898 95 A HA 0.047 4.334 4.320 -0.055 0.000 0.214 95 A C -0.549 176.516 177.584 -0.865 0.000 1.183 95 A CA 0.915 52.783 52.037 -0.281 0.000 0.622 95 A CB -0.537 18.452 19.000 -0.019 0.000 0.824 95 A HN 0.271 nan 8.150 nan 0.000 0.444 96 P HA -0.177 nan 4.420 nan 0.000 0.216 96 P C 1.768 178.486 177.300 -0.969 0.000 1.150 96 P CA 2.037 64.112 63.100 -1.710 0.000 0.843 96 P CB -0.139 31.038 31.700 -0.872 0.000 0.787 97 S N -1.781 113.605 115.700 -0.524 0.000 2.481 97 S HA -0.057 4.380 4.470 -0.055 0.000 0.231 97 S C 1.793 176.265 174.600 -0.213 0.000 0.996 97 S CA 0.769 58.803 58.200 -0.276 0.000 0.942 97 S CB -1.432 61.667 63.200 -0.169 0.000 0.768 97 S HN -0.036 nan 8.310 nan 0.000 0.520 98 V N 0.142 119.881 119.914 -0.291 0.000 2.719 98 V HA -0.007 4.079 4.120 -0.055 0.000 0.252 98 V C 2.149 178.276 176.094 0.055 0.000 1.065 98 V CA 0.839 63.080 62.300 -0.099 0.000 1.086 98 V CB -0.937 30.858 31.823 -0.047 0.000 0.700 98 V HN 0.604 nan 8.190 nan 0.000 0.467 99 W N 0.911 122.214 121.300 0.006 0.000 2.392 99 W HA -0.132 4.494 4.660 -0.057 0.000 0.279 99 W C 2.791 179.311 176.519 0.003 0.000 1.225 99 W CA 1.371 58.718 57.345 0.004 0.000 1.233 99 W CB -1.511 27.950 29.460 0.003 0.000 1.122 99 W HN 0.531 nan 8.180 nan 0.000 0.561 100 S N -0.392 115.420 115.700 0.187 0.000 2.447 100 S HA -0.109 4.328 4.470 -0.055 0.000 0.233 100 S C 1.733 176.381 174.600 0.080 0.000 1.006 100 S CA 0.982 59.248 58.200 0.111 0.000 0.957 100 S CB -0.681 62.558 63.200 0.065 0.000 0.773 100 S HN 0.217 nan 8.310 nan 0.000 0.507 101 I N 0.484 121.102 120.570 0.080 0.000 2.260 101 I HA 0.098 4.235 4.170 -0.055 0.000 0.237 101 I C 1.294 177.456 176.117 0.074 0.000 1.075 101 I CA 0.967 62.302 61.300 0.058 0.000 1.376 101 I CB -0.105 37.922 38.000 0.045 0.000 1.107 101 I HN 0.326 nan 8.210 nan 0.000 0.420 102 T N -0.220 114.402 114.554 0.114 0.000 2.932 102 T HA 0.168 4.485 4.350 -0.055 0.000 0.318 102 T C -1.035 173.768 174.700 0.172 0.000 1.265 102 T CA -0.712 61.455 62.100 0.111 0.000 1.036 102 T CB 1.429 70.350 68.868 0.088 0.000 1.209 102 T HN 0.335 nan 8.240 nan 0.000 0.484 103 D N 1.205 121.659 120.400 0.091 0.000 2.363 103 D HA 0.298 4.905 4.640 -0.055 0.000 0.214 103 D C 1.423 177.721 176.300 -0.005 0.000 1.093 103 D CA 0.630 54.637 54.000 0.012 0.000 0.837 103 D CB -0.093 40.600 40.800 -0.178 0.000 0.948 103 D HN 1.122 nan 8.370 nan 0.000 0.507 104 G N 0.612 109.431 108.800 0.032 0.000 2.176 104 G HA2 -0.300 3.627 3.960 -0.055 0.000 0.232 104 G HA3 -0.300 3.627 3.960 -0.055 0.000 0.232 104 G C 0.683 175.575 174.900 -0.012 0.000 0.986 104 G CA 0.286 45.394 45.100 0.014 0.000 0.643 104 G HN 0.706 nan 8.290 nan 0.000 0.522 105 S N 0.015 115.706 115.700 -0.016 0.000 3.122 105 S HA 0.548 4.985 4.470 -0.055 0.000 0.249 105 S C 0.434 175.027 174.600 -0.011 0.000 1.334 105 S CA 0.104 58.291 58.200 -0.023 0.000 1.251 105 S CB 0.716 63.900 63.200 -0.028 0.000 1.034 105 S HN 0.783 nan 8.310 nan 0.000 0.478 106 V N 3.104 123.012 119.914 -0.011 0.000 2.432 106 V HA 0.221 4.308 4.120 -0.055 0.000 0.275 106 V C 1.599 177.655 176.094 -0.063 0.000 1.043 106 V CA 0.022 62.318 62.300 -0.006 0.000 0.925 106 V CB 1.066 32.908 31.823 0.032 0.000 0.985 106 V HN 0.774 nan 8.190 nan 0.000 0.466 107 S N 4.165 119.832 115.700 -0.055 0.000 2.419 107 S HA -0.129 4.308 4.470 -0.055 0.000 0.233 107 S C 1.651 176.174 174.600 -0.129 0.000 1.016 107 S CA 1.610 59.768 58.200 -0.071 0.000 0.974 107 S CB -0.148 63.030 63.200 -0.035 0.000 0.786 107 S HN 0.589 nan 8.310 nan 0.000 0.492 108 V N 1.175 120.947 119.914 -0.237 0.000 3.217 108 V HA 0.235 4.322 4.120 -0.055 0.000 0.264 108 V C 0.300 176.239 176.094 -0.258 0.000 1.135 108 V CA 0.491 62.608 62.300 -0.306 0.000 1.142 108 V CB -0.444 31.009 31.823 -0.616 0.000 0.754 108 V HN 0.439 nan 8.190 nan 0.000 0.484 109 I N 1.635 122.072 120.570 -0.221 0.000 2.325 109 I HA 0.457 4.594 4.170 -0.055 0.000 0.291 109 I C -0.228 175.776 176.117 -0.187 0.000 1.019 109 I CA 0.102 61.297 61.300 -0.175 0.000 1.302 109 I CB 0.845 38.775 38.000 -0.117 0.000 1.401 109 I HN 0.338 nan 8.210 nan 0.000 0.485 110 Q N 4.474 124.125 119.800 -0.248 0.000 2.423 110 Q HA 0.622 4.929 4.340 -0.055 0.000 0.278 110 Q C -0.957 174.866 176.000 -0.295 0.000 1.097 110 Q CA -0.645 54.929 55.803 -0.381 0.000 0.809 110 Q CB 3.065 31.278 28.738 -0.874 0.000 1.391 110 Q HN 0.381 nan 8.270 nan 0.000 0.428 111 V N 1.165 120.939 119.914 -0.233 0.000 2.384 111 V HA 0.791 4.878 4.120 -0.055 0.000 0.287 111 V C -0.666 175.389 176.094 -0.065 0.000 1.020 111 V CA -0.870 61.363 62.300 -0.112 0.000 0.850 111 V CB 1.443 33.233 31.823 -0.055 0.000 0.987 111 V HN 0.849 nan 8.190 nan 0.000 0.436 112 A N 5.173 128.002 122.820 0.015 0.000 2.276 112 A HA 0.727 5.014 4.320 -0.055 0.000 0.300 112 A C -0.483 177.157 177.584 0.092 0.000 1.235 112 A CA -0.370 51.746 52.037 0.133 0.000 0.867 112 A CB 0.770 19.900 19.000 0.215 0.000 1.137 112 A HN 0.678 nan 8.150 nan 0.000 0.527 113 V N 4.419 124.385 119.914 0.087 0.000 2.334 113 V HA 0.246 4.333 4.120 -0.055 0.000 0.281 113 V C -0.687 175.442 176.094 0.059 0.000 1.016 113 V CA -0.329 62.008 62.300 0.062 0.000 0.832 113 V CB 0.999 32.848 31.823 0.043 0.000 0.999 113 V HN 0.711 nan 8.190 nan 0.000 0.439 114 L N 5.782 127.042 121.223 0.062 0.000 2.270 114 L HA 0.588 4.895 4.340 -0.055 0.000 0.286 114 L C 0.205 177.113 176.870 0.063 0.000 1.059 114 L CA 0.898 55.769 54.840 0.052 0.000 0.839 114 L CB 0.293 42.384 42.059 0.054 0.000 1.221 114 L HN 0.722 nan 8.230 nan 0.000 0.431 115 D N -0.233 120.202 120.400 0.057 0.000 3.831 115 D HA 0.139 4.746 4.640 -0.055 0.000 0.327 115 D C 0.642 176.980 176.300 0.063 0.000 1.505 115 D CA 0.458 54.514 54.000 0.094 0.000 0.976 115 D CB 1.461 42.342 40.800 0.135 0.000 1.421 115 D HN 0.308 nan 8.370 nan 0.000 0.624 116 T N -1.129 113.476 114.554 0.085 0.000 3.129 116 T HA 0.495 4.812 4.350 -0.055 0.000 0.251 116 T C 1.021 175.732 174.700 0.019 0.000 1.117 116 T CA 1.050 63.175 62.100 0.042 0.000 1.034 116 T CB 0.219 69.117 68.868 0.050 0.000 0.968 116 T HN 0.812 nan 8.240 nan 0.000 0.526 117 G N -0.001 108.811 108.800 0.019 0.000 2.409 117 G HA2 0.197 4.124 3.960 -0.055 0.000 0.421 117 G HA3 0.197 4.124 3.960 -0.055 0.000 0.421 117 G C -1.290 173.619 174.900 0.015 0.000 1.259 117 G CA -0.450 44.654 45.100 0.006 0.000 1.011 117 G HN 0.978 nan 8.290 nan 0.000 0.497 118 V N -0.180 119.754 119.914 0.033 0.000 2.888 118 V HA 0.628 4.715 4.120 -0.055 0.000 0.309 118 V C -0.918 175.201 176.094 0.043 0.000 1.114 118 V CA -0.068 62.252 62.300 0.034 0.000 0.940 118 V CB 1.969 33.823 31.823 0.052 0.000 1.021 118 V HN 1.090 nan 8.190 nan 0.000 0.426 119 D N 4.301 124.682 120.400 -0.031 0.000 2.489 119 D HA 0.049 4.656 4.640 -0.055 0.000 0.237 119 D C 0.938 177.179 176.300 -0.100 0.000 1.212 119 D CA 0.204 54.139 54.000 -0.108 0.000 1.058 119 D CB 0.020 40.780 40.800 -0.068 0.000 1.098 119 D HN 0.653 nan 8.370 nan 0.000 0.509 120 Y N 0.809 121.109 120.300 0.001 0.000 2.497 120 Y HA -0.037 4.479 4.550 -0.055 0.000 0.292 120 Y C 1.290 177.205 175.900 0.025 0.000 1.137 120 Y CA 0.745 58.851 58.100 0.010 0.000 1.285 120 Y CB -0.266 38.194 38.460 0.000 0.000 0.991 120 Y HN 0.141 nan 8.280 nan 0.000 0.556 121 D N -0.874 119.355 120.400 -0.285 0.000 2.340 121 D HA -0.032 4.574 4.640 -0.055 0.000 0.217 121 D C -0.152 176.117 176.300 -0.050 0.000 1.081 121 D CA -0.384 53.550 54.000 -0.110 0.000 0.842 121 D CB -1.293 39.383 40.800 -0.207 0.000 0.934 121 D HN 0.571 nan 8.370 nan 0.000 0.511 122 H N 1.055 120.049 119.070 -0.126 0.000 3.125 122 H HA 0.043 4.566 4.556 -0.054 0.000 0.310 122 H C -1.456 173.843 175.328 -0.049 0.000 0.980 122 H CA -0.925 55.060 56.048 -0.105 0.000 1.422 122 H CB 1.200 30.888 29.762 -0.124 0.000 1.432 122 H HN -0.148 nan 8.280 nan 0.000 0.577 123 P HA -0.130 nan 4.420 nan 0.000 0.221 123 P C 0.531 177.956 177.300 0.208 0.000 1.145 123 P CA 1.214 64.379 63.100 0.109 0.000 0.795 123 P CB 0.304 32.028 31.700 0.039 0.000 0.775 124 D N -2.115 118.550 120.400 0.442 0.000 2.340 124 D HA 0.131 4.737 4.640 -0.055 0.000 0.217 124 D C 1.289 177.606 176.300 0.028 0.000 1.081 124 D CA 0.389 54.513 54.000 0.207 0.000 0.842 124 D CB -0.041 40.913 40.800 0.256 0.000 0.934 124 D HN 0.106 nan 8.370 nan 0.000 0.511 125 L N -1.287 119.961 121.223 0.042 0.000 2.806 125 L HA 0.338 4.645 4.340 -0.055 0.000 0.242 125 L C 2.198 179.089 176.870 0.034 0.000 1.068 125 L CA 0.354 55.185 54.840 -0.016 0.000 0.923 125 L CB -0.177 41.841 42.059 -0.068 0.000 1.364 125 L HN -0.106 nan 8.230 nan 0.000 0.511 126 A N 1.129 123.992 122.820 0.071 0.000 1.892 126 A HA -0.252 4.035 4.320 -0.055 0.000 0.218 126 A C 2.396 180.021 177.584 0.068 0.000 1.188 126 A CA 2.232 54.320 52.037 0.085 0.000 0.631 126 A CB -0.689 18.364 19.000 0.089 0.000 0.822 126 A HN 0.371 nan 8.150 nan 0.000 0.447 127 A N -0.529 122.319 122.820 0.046 0.000 2.076 127 A HA -0.169 4.118 4.320 -0.055 0.000 0.220 127 A C 1.688 179.288 177.584 0.027 0.000 1.160 127 A CA 1.803 53.859 52.037 0.032 0.000 0.653 127 A CB -0.473 18.535 19.000 0.014 0.000 0.801 127 A HN 0.552 nan 8.150 nan 0.000 0.455 128 N N -0.714 118.000 118.700 0.023 0.000 2.280 128 N HA 0.178 4.885 4.740 -0.055 0.000 0.192 128 N C -0.153 175.387 175.510 0.050 0.000 1.109 128 N CA 0.132 53.192 53.050 0.017 0.000 0.855 128 N CB 0.126 38.605 38.487 -0.013 0.000 0.974 128 N HN 0.456 nan 8.380 nan 0.000 0.482 129 I N 1.234 121.849 120.570 0.075 0.000 2.329 129 I HA 0.105 4.242 4.170 -0.055 0.000 0.295 129 I C 1.228 177.432 176.117 0.145 0.000 1.109 129 I CA -0.328 61.039 61.300 0.112 0.000 1.297 129 I CB 1.064 39.135 38.000 0.118 0.000 1.433 129 I HN -0.021 nan 8.210 nan 0.000 0.509 130 A N 6.422 129.370 122.820 0.215 0.000 2.030 130 A HA 0.029 4.316 4.320 -0.055 0.000 0.215 130 A C 0.233 178.029 177.584 0.353 0.000 1.164 130 A CA 0.589 52.788 52.037 0.269 0.000 0.697 130 A CB 0.184 19.379 19.000 0.324 0.000 0.827 130 A HN 0.715 nan 8.150 nan 0.000 0.457 131 W N -2.263 119.106 121.300 0.115 0.000 3.479 131 W HA 0.517 5.143 4.660 -0.057 0.000 0.304 131 W C -1.977 174.520 176.519 -0.037 0.000 1.243 131 W CA -1.470 55.838 57.345 -0.062 0.000 1.202 131 W CB 0.991 30.224 29.460 -0.379 0.000 1.346 131 W HN -0.011 nan 8.180 nan 0.000 0.539 132 c N 6.546 124.953 118.600 -0.323 0.000 2.397 132 c HA 0.855 5.392 4.570 -0.055 0.000 0.325 132 c C -1.180 172.500 174.090 -0.684 0.000 1.201 132 c CA -0.492 55.605 56.329 -0.386 0.000 1.377 132 c CB 0.266 42.646 42.510 -0.216 0.000 2.038 132 c HN 0.542 nan 8.230 nan 0.000 0.457 133 V N 4.658 124.147 119.914 -0.708 0.000 3.114 133 V HA 0.893 4.980 4.120 -0.055 0.000 0.308 133 V C -0.610 175.266 176.094 -0.363 0.000 1.168 133 V CA -0.031 61.864 62.300 -0.675 0.000 1.015 133 V CB 2.661 33.770 31.823 -1.190 0.000 1.050 133 V HN 0.894 nan 8.190 nan 0.000 0.433 134 S N 1.338 116.893 115.700 -0.241 0.000 2.536 134 S HA 0.627 5.064 4.470 -0.055 0.000 0.287 134 S C 0.171 174.712 174.600 -0.099 0.000 1.101 134 S CA 0.236 58.352 58.200 -0.140 0.000 0.950 134 S CB 1.828 64.970 63.200 -0.096 0.000 1.056 134 S HN 1.243 nan 8.310 nan 0.000 0.481 135 T N 2.079 116.596 114.554 -0.063 0.000 3.145 135 T HA 0.376 4.693 4.350 -0.055 0.000 0.281 135 T C 0.408 175.103 174.700 -0.009 0.000 1.003 135 T CA -0.309 61.773 62.100 -0.029 0.000 0.901 135 T CB -0.510 68.351 68.868 -0.011 0.000 1.112 135 T HN 0.501 nan 8.240 nan 0.000 0.535 136 L N 1.998 123.213 121.223 -0.014 0.000 2.525 136 L HA 0.286 4.592 4.340 -0.055 0.000 0.278 136 L C 0.970 177.841 176.870 0.001 0.000 1.218 136 L CA -0.050 54.788 54.840 -0.002 0.000 0.878 136 L CB 0.007 42.062 42.059 -0.007 0.000 1.127 136 L HN 0.419 nan 8.230 nan 0.000 0.492 137 R N 1.774 122.280 120.500 0.009 0.000 3.875 137 R HA -0.201 4.106 4.340 -0.055 0.000 0.321 137 R C 0.990 177.294 176.300 0.007 0.000 1.196 137 R CA 0.442 56.547 56.100 0.008 0.000 0.868 137 R CB -2.222 28.080 30.300 0.003 0.000 1.333 137 R HN 1.134 nan 8.270 nan 0.000 0.522 138 G N 0.288 109.095 108.800 0.011 0.000 2.153 138 G HA2 -0.399 3.527 3.960 -0.055 0.000 0.252 138 G HA3 -0.399 3.527 3.960 -0.055 0.000 0.252 138 G C -0.182 174.720 174.900 0.005 0.000 0.994 138 G CA 0.902 46.008 45.100 0.010 0.000 0.698 138 G HN 0.523 nan 8.290 nan 0.000 0.521 139 K N -0.486 119.914 120.400 0.000 0.000 2.323 139 K HA 0.749 5.036 4.320 -0.055 0.000 0.259 139 K C -0.274 176.321 176.600 -0.008 0.000 0.947 139 K CA -1.157 55.129 56.287 -0.002 0.000 0.819 139 K CB 2.685 35.182 32.500 -0.005 0.000 1.109 139 K HN 0.168 nan 8.250 nan 0.000 0.429 140 V N 2.546 122.458 119.914 -0.003 0.000 2.432 140 V HA 0.346 4.433 4.120 -0.055 0.000 0.271 140 V C -0.285 175.798 176.094 -0.017 0.000 1.046 140 V CA -0.337 61.956 62.300 -0.012 0.000 0.945 140 V CB 0.847 32.677 31.823 0.012 0.000 0.992 140 V HN 0.887 nan 8.190 nan 0.000 0.471 141 S N 2.933 118.605 115.700 -0.046 0.000 2.521 141 S HA 0.479 4.916 4.470 -0.055 0.000 0.295 141 S C 0.638 175.185 174.600 -0.089 0.000 1.098 141 S CA -0.002 58.169 58.200 -0.048 0.000 0.999 141 S CB 1.801 64.974 63.200 -0.046 0.000 1.034 141 S HN 0.940 nan 8.310 nan 0.000 0.483 142 T N 0.948 115.468 114.554 -0.056 0.000 3.145 142 T HA 0.331 4.647 4.350 -0.055 0.000 0.255 142 T C 0.176 174.824 174.700 -0.087 0.000 1.039 142 T CA -0.367 61.683 62.100 -0.083 0.000 0.928 142 T CB -0.148 68.752 68.868 0.053 0.000 1.029 142 T HN 0.394 nan 8.240 nan 0.000 0.554 143 K N 1.613 121.968 120.400 -0.076 0.000 2.412 143 K HA 0.249 4.536 4.320 -0.055 0.000 0.281 143 K C 1.162 177.694 176.600 -0.113 0.000 1.027 143 K CA -0.236 56.006 56.287 -0.076 0.000 0.989 143 K CB 1.195 33.667 32.500 -0.047 0.000 0.935 143 K HN 0.240 nan 8.250 nan 0.000 0.475 144 L N 2.805 123.933 121.223 -0.158 0.000 2.043 144 L HA -0.271 4.036 4.340 -0.055 0.000 0.212 144 L C 2.477 179.316 176.870 -0.052 0.000 1.075 144 L CA 1.724 56.408 54.840 -0.260 0.000 0.752 144 L CB -0.440 41.350 42.059 -0.447 0.000 0.891 144 L HN 0.637 nan 8.230 nan 0.000 0.432 145 R N -0.378 120.121 120.500 -0.002 0.000 2.148 145 R HA -0.132 4.175 4.340 -0.055 0.000 0.227 145 R C 1.468 177.779 176.300 0.019 0.000 1.103 145 R CA 1.644 57.770 56.100 0.043 0.000 0.983 145 R CB -0.477 29.840 30.300 0.029 0.000 0.874 145 R HN 0.271 nan 8.270 nan 0.000 0.451 146 D N 0.410 120.801 120.400 -0.015 0.000 2.249 146 D HA -0.065 4.542 4.640 -0.055 0.000 0.205 146 D C 1.702 177.982 176.300 -0.033 0.000 0.962 146 D CA 1.335 55.320 54.000 -0.025 0.000 0.860 146 D CB 0.093 40.869 40.800 -0.040 0.000 0.955 146 D HN 0.536 nan 8.370 nan 0.000 0.505 147 c N 0.456 119.028 118.600 -0.047 0.000 2.673 147 c HA 0.640 5.177 4.570 -0.055 0.000 0.264 147 c C 1.363 175.464 174.090 0.018 0.000 1.304 147 c CA -0.615 55.680 56.329 -0.058 0.000 1.727 147 c CB -0.853 41.578 42.510 -0.133 0.000 1.932 147 c HN 0.097 nan 8.230 nan 0.000 0.563 148 A N 1.889 124.761 122.820 0.086 0.000 2.498 148 A HA 0.351 4.638 4.320 -0.055 0.000 0.239 148 A C -0.029 177.581 177.584 0.042 0.000 1.068 148 A CA 0.309 52.430 52.037 0.141 0.000 0.766 148 A CB -0.002 19.103 19.000 0.174 0.000 1.003 148 A HN 0.592 nan 8.150 nan 0.000 0.497 149 D N 0.863 121.270 120.400 0.013 0.000 2.343 149 D HA 0.170 4.777 4.640 -0.055 0.000 0.255 149 D C 0.604 176.875 176.300 -0.049 0.000 1.187 149 D CA 0.163 54.147 54.000 -0.027 0.000 0.875 149 D CB 0.775 41.542 40.800 -0.056 0.000 1.136 149 D HN 0.426 nan 8.370 nan 0.000 0.469 150 Q N 2.717 122.494 119.800 -0.039 0.000 2.247 150 Q HA 0.044 4.351 4.340 -0.055 0.000 0.211 150 Q C 0.735 176.706 176.000 -0.050 0.000 0.861 150 Q CA 0.011 55.789 55.803 -0.042 0.000 0.949 150 Q CB 0.628 29.352 28.738 -0.022 0.000 1.115 150 Q HN 0.555 nan 8.270 nan 0.000 0.507 151 N N -0.315 118.351 118.700 -0.057 0.000 2.684 151 N HA -0.011 4.696 4.740 -0.055 0.000 0.220 151 N C 1.110 176.558 175.510 -0.104 0.000 1.037 151 N CA 1.571 54.598 53.050 -0.039 0.000 0.975 151 N CB 1.204 39.690 38.487 -0.001 0.000 1.426 151 N HN 0.216 nan 8.380 nan 0.000 0.450 152 G N 0.263 108.960 108.800 -0.172 0.000 2.428 152 G HA2 -0.210 3.717 3.960 -0.055 0.000 0.199 152 G HA3 -0.210 3.717 3.960 -0.055 0.000 0.199 152 G C 0.925 175.796 174.900 -0.049 0.000 1.005 152 G CA 0.407 45.221 45.100 -0.477 0.000 0.671 152 G HN 0.516 nan 8.290 nan 0.000 0.485 153 H N 1.345 120.426 119.070 0.018 0.000 2.319 153 H HA -0.095 4.427 4.556 -0.055 0.000 0.299 153 H C 2.737 178.116 175.328 0.085 0.000 1.092 153 H CA 2.807 58.908 56.048 0.089 0.000 1.302 153 H CB -0.529 29.261 29.762 0.047 0.000 1.373 153 H HN 0.434 nan 8.280 nan 0.000 0.497 154 G N -0.520 108.372 108.800 0.153 0.000 2.418 154 G HA2 -0.260 3.667 3.960 -0.055 0.000 0.217 154 G HA3 -0.260 3.667 3.960 -0.055 0.000 0.217 154 G C 1.798 176.709 174.900 0.018 0.000 1.158 154 G CA 1.335 46.480 45.100 0.074 0.000 0.771 154 G HN 0.416 nan 8.290 nan 0.000 0.545 155 T N -0.236 114.314 114.554 -0.007 0.000 2.759 155 T HA -0.150 4.167 4.350 -0.055 0.000 0.269 155 T C 2.015 176.699 174.700 -0.027 0.000 1.042 155 T CA 1.347 63.418 62.100 -0.047 0.000 1.140 155 T CB -0.363 68.444 68.868 -0.102 0.000 0.864 155 T HN 0.403 nan 8.240 nan 0.000 0.455 156 H N 0.486 119.541 119.070 -0.024 0.000 2.326 156 H HA 0.007 4.529 4.556 -0.055 0.000 0.301 156 H C 2.318 177.602 175.328 -0.074 0.000 1.081 156 H CA 1.354 57.407 56.048 0.008 0.000 1.334 156 H CB -0.322 29.496 29.762 0.094 0.000 1.385 156 H HN 0.158 nan 8.280 nan 0.000 0.504 157 V N 1.340 121.269 119.914 0.024 0.000 2.343 157 V HA -0.250 3.837 4.120 -0.055 0.000 0.247 157 V C 2.863 178.912 176.094 -0.076 0.000 1.051 157 V CA 1.752 64.028 62.300 -0.041 0.000 1.036 157 V CB -0.519 31.269 31.823 -0.059 0.000 0.654 157 V HN 0.334 nan 8.190 nan 0.000 0.451 158 I N 0.623 121.155 120.570 -0.063 0.000 2.286 158 I HA -0.171 3.966 4.170 -0.055 0.000 0.248 158 I C 2.536 178.585 176.117 -0.113 0.000 1.115 158 I CA 1.656 62.914 61.300 -0.070 0.000 1.392 158 I CB -0.808 37.165 38.000 -0.045 0.000 1.065 158 I HN 0.412 nan 8.210 nan 0.000 0.418 159 G N -0.184 108.520 108.800 -0.159 0.000 2.432 159 G HA2 -0.200 3.727 3.960 -0.055 0.000 0.219 159 G HA3 -0.200 3.727 3.960 -0.055 0.000 0.219 159 G C 1.648 176.434 174.900 -0.190 0.000 1.135 159 G CA 1.254 46.239 45.100 -0.191 0.000 0.767 159 G HN 0.276 nan 8.290 nan 0.000 0.550 160 T N 1.184 115.601 114.554 -0.229 0.000 2.821 160 T HA 0.016 4.333 4.350 -0.055 0.000 0.267 160 T C 2.376 176.937 174.700 -0.232 0.000 1.046 160 T CA 0.713 62.643 62.100 -0.284 0.000 1.139 160 T CB -0.088 68.547 68.868 -0.389 0.000 0.871 160 T HN 0.275 nan 8.240 nan 0.000 0.454 161 I N 0.730 121.203 120.570 -0.161 0.000 2.202 161 I HA -0.034 4.103 4.170 -0.055 0.000 0.242 161 I C 2.118 178.187 176.117 -0.080 0.000 1.091 161 I CA 1.243 62.484 61.300 -0.100 0.000 1.368 161 I CB -0.104 37.856 38.000 -0.066 0.000 1.058 161 I HN 0.177 nan 8.210 nan 0.000 0.410 162 A N 0.034 122.797 122.820 -0.094 0.000 2.622 162 A HA 0.636 4.923 4.320 -0.055 0.000 0.283 162 A C 0.631 178.151 177.584 -0.106 0.000 0.998 162 A CA -0.133 51.849 52.037 -0.091 0.000 0.985 162 A CB -0.202 18.756 19.000 -0.069 0.000 1.236 162 A HN 0.158 nan 8.150 nan 0.000 0.559 163 A N 0.489 123.240 122.820 -0.115 0.000 2.540 163 A HA 0.471 4.758 4.320 -0.055 0.000 0.239 163 A C 0.297 177.810 177.584 -0.119 0.000 1.061 163 A CA 0.221 52.195 52.037 -0.106 0.000 0.758 163 A CB -0.240 18.708 19.000 -0.086 0.000 0.991 163 A HN 0.571 nan 8.150 nan 0.000 0.502 164 L N 1.940 123.108 121.223 -0.091 0.000 2.426 164 L HA 0.088 4.395 4.340 -0.055 0.000 0.271 164 L C 0.877 177.659 176.870 -0.147 0.000 1.169 164 L CA -0.329 54.442 54.840 -0.115 0.000 0.836 164 L CB 0.261 42.285 42.059 -0.059 0.000 1.112 164 L HN 0.772 nan 8.230 nan 0.000 0.465 165 N N 2.902 121.466 118.700 -0.226 0.000 2.439 165 N HA 0.160 4.866 4.740 -0.055 0.000 0.243 165 N C -0.885 174.551 175.510 -0.124 0.000 1.088 165 N CA -0.153 52.754 53.050 -0.238 0.000 0.940 165 N CB -0.147 38.089 38.487 -0.418 0.000 1.180 165 N HN 0.757 nan 8.380 nan 0.000 0.505 166 N N 1.271 119.930 118.700 -0.069 0.000 3.635 166 N HA 0.246 4.953 4.740 -0.055 0.000 0.347 166 N C -0.553 174.949 175.510 -0.015 0.000 1.596 166 N CA -0.418 52.612 53.050 -0.033 0.000 0.778 166 N CB 0.240 38.715 38.487 -0.021 0.000 2.436 166 N HN -0.003 nan 8.380 nan 0.000 0.569 167 D N -0.318 120.080 120.400 -0.003 0.000 2.339 167 D HA 0.258 4.865 4.640 -0.055 0.000 0.217 167 D C 0.164 176.462 176.300 -0.002 0.000 1.050 167 D CA 0.344 54.344 54.000 0.000 0.000 0.856 167 D CB 0.403 41.205 40.800 0.004 0.000 0.922 167 D HN 0.564 nan 8.370 nan 0.000 0.518 168 I N -4.511 116.061 120.570 0.002 0.000 2.828 168 I HA 0.671 4.808 4.170 -0.055 0.000 0.302 168 I C 0.936 177.036 176.117 -0.029 0.000 1.101 168 I CA -0.789 60.512 61.300 0.002 0.000 1.031 168 I CB 2.408 40.444 38.000 0.059 0.000 1.231 168 I HN 0.018 nan 8.210 nan 0.000 0.427 169 G N 3.107 111.809 108.800 -0.162 0.000 2.543 169 G HA2 -0.162 3.765 3.960 -0.055 0.000 0.286 169 G HA3 -0.162 3.765 3.960 -0.055 0.000 0.286 169 G C 0.063 174.781 174.900 -0.304 0.000 1.153 169 G CA 1.006 45.840 45.100 -0.443 0.000 0.968 169 G HN 1.786 nan 8.290 nan 0.000 0.544 170 V N -3.109 116.750 119.914 -0.091 0.000 3.271 170 V HA 0.960 5.047 4.120 -0.055 0.000 0.305 170 V C 0.068 176.149 176.094 -0.022 0.000 1.303 170 V CA 0.041 62.313 62.300 -0.047 0.000 1.038 170 V CB 1.186 33.003 31.823 -0.011 0.000 1.197 170 V HN 2.212 nan 8.190 nan 0.000 0.478 171 V N -0.442 119.463 119.914 -0.015 0.000 2.891 171 V HA 0.840 4.927 4.120 -0.055 0.000 0.304 171 V C 0.279 176.359 176.094 -0.024 0.000 1.171 171 V CA 0.516 62.785 62.300 -0.052 0.000 0.943 171 V CB 1.591 33.379 31.823 -0.059 0.000 1.037 171 V HN 1.553 nan 8.190 nan 0.000 0.427 172 G N 3.151 111.902 108.800 -0.081 0.000 2.580 172 G HA2 0.445 4.372 3.960 -0.055 0.000 0.278 172 G HA3 0.445 4.372 3.960 -0.055 0.000 0.278 172 G C 0.960 175.912 174.900 0.088 0.000 1.212 172 G CA 0.229 45.300 45.100 -0.048 0.000 0.939 172 G HN 0.886 nan 8.290 nan 0.000 0.513 173 V N 0.633 120.601 119.914 0.090 0.000 2.332 173 V HA -0.021 4.066 4.120 -0.055 0.000 0.248 173 V C 1.958 178.234 176.094 0.303 0.000 1.055 173 V CA 2.255 64.686 62.300 0.220 0.000 1.038 173 V CB -0.594 31.291 31.823 0.103 0.000 0.651 173 V HN 0.834 nan 8.190 nan 0.000 0.450 174 A N 0.262 123.145 122.820 0.105 0.000 2.978 174 A HA 0.558 4.845 4.320 -0.055 0.000 0.341 174 A C -1.594 175.931 177.584 -0.099 0.000 1.105 174 A CA -1.014 51.049 52.037 0.044 0.000 0.819 174 A CB 0.429 19.448 19.000 0.033 0.000 1.080 174 A HN 0.318 nan 8.150 nan 0.000 0.476 175 P HA -0.013 nan 4.420 nan 0.000 0.234 175 P C 1.061 178.222 177.300 -0.231 0.000 1.167 175 P CA 1.420 64.329 63.100 -0.319 0.000 0.763 175 P CB 0.252 31.590 31.700 -0.604 0.000 0.835 176 G N -0.584 108.108 108.800 -0.181 0.000 3.324 176 G HA2 0.138 4.064 3.960 -0.055 0.000 0.251 176 G HA3 0.138 4.064 3.960 -0.055 0.000 0.251 176 G C -0.014 174.842 174.900 -0.072 0.000 1.072 176 G CA 0.035 45.067 45.100 -0.113 0.000 0.787 176 G HN 0.206 nan 8.290 nan 0.000 0.537 177 V N 0.965 120.838 119.914 -0.068 0.000 2.614 177 V HA 0.242 4.329 4.120 -0.055 0.000 0.291 177 V C 0.107 176.168 176.094 -0.054 0.000 1.049 177 V CA -0.532 61.734 62.300 -0.056 0.000 1.038 177 V CB 1.256 33.050 31.823 -0.049 0.000 0.980 177 V HN 0.433 nan 8.190 nan 0.000 0.481 178 Q N 5.597 125.360 119.800 -0.063 0.000 2.337 178 Q HA 0.338 4.645 4.340 -0.055 0.000 0.270 178 Q C -0.689 175.266 176.000 -0.075 0.000 1.002 178 Q CA 0.068 55.840 55.803 -0.051 0.000 0.888 178 Q CB 1.005 29.703 28.738 -0.067 0.000 1.222 178 Q HN 0.527 nan 8.270 nan 0.000 0.400 179 I N 3.001 123.574 120.570 0.006 0.000 2.404 179 I HA 0.215 4.351 4.170 -0.055 0.000 0.293 179 I C -0.860 175.396 176.117 0.232 0.000 0.992 179 I CA -0.825 60.500 61.300 0.042 0.000 1.149 179 I CB 1.014 39.042 38.000 0.046 0.000 1.315 179 I HN 0.533 nan 8.210 nan 0.000 0.446 180 Y N 3.492 123.854 120.300 0.104 0.000 2.404 180 Y HA 0.213 4.731 4.550 -0.053 0.000 0.344 180 Y C 0.945 176.861 175.900 0.027 0.000 0.970 180 Y CA -1.050 57.135 58.100 0.141 0.000 1.180 180 Y CB 1.299 39.915 38.460 0.261 0.000 1.138 180 Y HN 0.429 nan 8.280 nan 0.000 0.510 181 S N 3.688 119.453 115.700 0.108 0.000 2.439 181 S HA 0.523 4.960 4.470 -0.055 0.000 0.282 181 S C -0.745 173.787 174.600 -0.114 0.000 1.170 181 S CA -0.515 57.688 58.200 0.006 0.000 1.054 181 S CB -0.193 63.009 63.200 0.002 0.000 0.956 181 S HN 0.356 nan 8.310 nan 0.000 0.490 182 V N 7.285 127.153 119.914 -0.076 0.000 2.313 182 V HA 0.410 4.497 4.120 -0.055 0.000 0.278 182 V C 0.384 176.432 176.094 -0.078 0.000 1.017 182 V CA -0.827 61.391 62.300 -0.138 0.000 0.823 182 V CB 0.861 32.639 31.823 -0.076 0.000 1.010 182 V HN 0.842 nan 8.190 nan 0.000 0.443 183 R N 4.002 124.443 120.500 -0.098 0.000 2.248 183 R HA 0.329 4.636 4.340 -0.055 0.000 0.337 183 R C 0.665 176.945 176.300 -0.032 0.000 1.085 183 R CA -0.007 56.064 56.100 -0.049 0.000 0.934 183 R CB 0.882 31.152 30.300 -0.049 0.000 1.034 183 R HN 0.684 nan 8.270 nan 0.000 0.465 184 V N 2.755 122.666 119.914 -0.005 0.000 3.645 184 V HA 0.319 4.406 4.120 -0.055 0.000 0.275 184 V C 0.122 176.228 176.094 0.019 0.000 1.356 184 V CA -0.063 62.243 62.300 0.010 0.000 1.051 184 V CB -0.094 31.743 31.823 0.023 0.000 0.828 184 V HN 0.439 nan 8.190 nan 0.000 0.441 185 L N 2.211 123.441 121.223 0.012 0.000 2.334 185 L HA 0.647 4.954 4.340 -0.055 0.000 0.273 185 L C -0.142 176.726 176.870 -0.002 0.000 1.013 185 L CA -0.835 54.008 54.840 0.005 0.000 0.816 185 L CB 1.731 43.785 42.059 -0.008 0.000 1.278 185 L HN 0.294 nan 8.230 nan 0.000 0.431 186 D N 1.432 121.829 120.400 -0.005 0.000 2.469 186 D HA 0.237 4.844 4.640 -0.055 0.000 0.278 186 D C 1.092 177.384 176.300 -0.012 0.000 1.231 186 D CA -0.146 53.849 54.000 -0.007 0.000 1.075 186 D CB 0.525 41.323 40.800 -0.003 0.000 1.121 186 D HN 0.494 nan 8.370 nan 0.000 0.571 187 A N -0.857 121.956 122.820 -0.011 0.000 2.024 187 A HA -0.196 4.091 4.320 -0.055 0.000 0.220 187 A C 2.163 179.739 177.584 -0.014 0.000 1.164 187 A CA 1.347 53.376 52.037 -0.012 0.000 0.643 187 A CB -0.713 18.281 19.000 -0.010 0.000 0.806 187 A HN 0.498 nan 8.150 nan 0.000 0.451 188 R N -1.713 118.777 120.500 -0.016 0.000 2.276 188 R HA 0.092 4.399 4.340 -0.055 0.000 0.203 188 R C 1.370 177.644 176.300 -0.043 0.000 1.017 188 R CA 0.668 56.756 56.100 -0.021 0.000 1.010 188 R CB -0.185 30.105 30.300 -0.017 0.000 0.900 188 R HN 0.722 nan 8.270 nan 0.000 0.469 189 G N 0.479 109.246 108.800 -0.056 0.000 2.148 189 G HA2 -0.270 3.657 3.960 -0.055 0.000 0.254 189 G HA3 -0.270 3.657 3.960 -0.055 0.000 0.254 189 G C -0.028 174.811 174.900 -0.103 0.000 0.981 189 G CA 0.590 45.620 45.100 -0.117 0.000 0.670 189 G HN 0.357 nan 8.290 nan 0.000 0.528 190 S N -0.615 115.056 115.700 -0.048 0.000 2.593 190 S HA 0.855 5.292 4.470 -0.055 0.000 0.297 190 S C 0.370 174.973 174.600 0.006 0.000 1.112 190 S CA 0.589 58.778 58.200 -0.019 0.000 1.043 190 S CB 1.608 64.802 63.200 -0.009 0.000 1.054 190 S HN 1.683 nan 8.310 nan 0.000 0.516 191 G N 1.234 110.056 108.800 0.037 0.000 2.704 191 G HA2 0.527 4.454 3.960 -0.055 0.000 0.293 191 G HA3 0.527 4.454 3.960 -0.055 0.000 0.293 191 G C -0.990 173.979 174.900 0.114 0.000 1.421 191 G CA -0.594 44.544 45.100 0.062 0.000 0.870 191 G HN 0.919 nan 8.290 nan 0.000 0.492 192 S N -0.130 115.643 115.700 0.121 0.000 2.586 192 S HA 0.333 4.770 4.470 -0.055 0.000 0.274 192 S C 0.761 175.533 174.600 0.286 0.000 1.281 192 S CA -0.642 57.662 58.200 0.174 0.000 1.035 192 S CB 1.225 64.497 63.200 0.120 0.000 0.962 192 S HN 0.571 nan 8.310 nan 0.000 0.512 193 Y N 1.507 121.873 120.300 0.110 0.000 2.256 193 Y HA -0.235 4.283 4.550 -0.054 0.000 0.288 193 Y C 3.085 179.132 175.900 0.246 0.000 1.155 193 Y CA 1.144 59.333 58.100 0.150 0.000 1.203 193 Y CB -0.206 38.348 38.460 0.156 0.000 0.980 193 Y HN 0.927 nan 8.280 nan 0.000 0.530 194 S N -0.255 115.687 115.700 0.403 0.000 2.356 194 S HA -0.206 4.231 4.470 -0.055 0.000 0.223 194 S C 1.454 176.169 174.600 0.191 0.000 1.032 194 S CA 1.615 59.986 58.200 0.284 0.000 1.005 194 S CB -0.454 62.813 63.200 0.112 0.000 0.867 194 S HN 0.369 nan 8.310 nan 0.000 0.449 195 D N 1.633 122.119 120.400 0.142 0.000 2.183 195 D HA 0.117 4.724 4.640 -0.055 0.000 0.203 195 D C 1.898 178.248 176.300 0.084 0.000 0.969 195 D CA 0.754 54.808 54.000 0.090 0.000 0.842 195 D CB -0.375 40.464 40.800 0.064 0.000 0.957 195 D HN 0.463 nan 8.370 nan 0.000 0.484 196 I N 1.176 121.803 120.570 0.095 0.000 2.179 196 I HA -0.239 3.898 4.170 -0.055 0.000 0.242 196 I C 2.468 178.623 176.117 0.064 0.000 1.088 196 I CA 1.053 62.385 61.300 0.054 0.000 1.357 196 I CB -0.194 37.804 38.000 -0.004 0.000 1.051 196 I HN -0.078 nan 8.210 nan 0.000 0.409 197 A N 0.983 123.871 122.820 0.113 0.000 1.902 197 A HA -0.159 4.128 4.320 -0.055 0.000 0.217 197 A C 2.294 179.949 177.584 0.119 0.000 1.181 197 A CA 1.461 53.579 52.037 0.135 0.000 0.623 197 A CB -0.847 18.324 19.000 0.285 0.000 0.818 197 A HN 0.400 nan 8.150 nan 0.000 0.443 198 I N -0.249 120.387 120.570 0.111 0.000 2.286 198 I HA -0.202 3.935 4.170 -0.055 0.000 0.248 198 I C 2.663 178.819 176.117 0.064 0.000 1.115 198 I CA 1.054 62.402 61.300 0.079 0.000 1.392 198 I CB -0.650 37.386 38.000 0.060 0.000 1.065 198 I HN 0.393 nan 8.210 nan 0.000 0.418 199 G N 1.287 110.119 108.800 0.054 0.000 2.418 199 G HA2 -0.198 3.729 3.960 -0.055 0.000 0.217 199 G HA3 -0.198 3.729 3.960 -0.055 0.000 0.217 199 G C 1.697 176.638 174.900 0.068 0.000 1.158 199 G CA 0.634 45.757 45.100 0.039 0.000 0.771 199 G HN 0.325 nan 8.290 nan 0.000 0.545 200 I N 0.428 121.043 120.570 0.075 0.000 2.252 200 I HA -0.111 4.026 4.170 -0.055 0.000 0.245 200 I C 2.625 178.802 176.117 0.099 0.000 1.102 200 I CA 1.463 62.815 61.300 0.087 0.000 1.385 200 I CB -0.181 37.864 38.000 0.075 0.000 1.064 200 I HN 0.309 nan 8.210 nan 0.000 0.414 201 E N 0.670 120.925 120.200 0.092 0.000 2.077 201 E HA -0.270 4.047 4.350 -0.055 0.000 0.193 201 E C 2.211 178.882 176.600 0.118 0.000 0.989 201 E CA 1.219 57.675 56.400 0.092 0.000 0.800 201 E CB 0.088 29.837 29.700 0.081 0.000 0.746 201 E HN 0.378 nan 8.360 nan 0.000 0.452 202 Q N -0.049 119.831 119.800 0.133 0.000 2.124 202 Q HA -0.123 4.184 4.340 -0.055 0.000 0.202 202 Q C 2.161 178.347 176.000 0.311 0.000 0.977 202 Q CA 1.373 57.306 55.803 0.216 0.000 0.850 202 Q CB -0.388 28.437 28.738 0.145 0.000 0.901 202 Q HN 0.422 nan 8.270 nan 0.000 0.429 203 A N 0.550 123.521 122.820 0.251 0.000 1.972 203 A HA -0.124 4.163 4.320 -0.055 0.000 0.219 203 A C 2.116 179.853 177.584 0.254 0.000 1.169 203 A CA 0.991 53.217 52.037 0.316 0.000 0.635 203 A CB -0.480 18.658 19.000 0.230 0.000 0.810 203 A HN 0.308 nan 8.150 nan 0.000 0.446 204 I N -0.758 119.913 120.570 0.169 0.000 2.339 204 I HA -0.146 3.991 4.170 -0.055 0.000 0.245 204 I C 2.273 178.445 176.117 0.092 0.000 1.096 204 I CA 0.705 62.073 61.300 0.114 0.000 1.408 204 I CB -0.280 37.769 38.000 0.082 0.000 1.092 204 I HN 0.243 nan 8.210 nan 0.000 0.423 205 L N 0.607 121.885 121.223 0.091 0.000 2.046 205 L HA 0.009 4.316 4.340 -0.055 0.000 0.208 205 L C 1.398 178.250 176.870 -0.029 0.000 1.077 205 L CA 0.895 55.759 54.840 0.041 0.000 0.747 205 L CB -1.213 40.880 42.059 0.056 0.000 0.896 205 L HN 0.502 nan 8.230 nan 0.000 0.432 206 G N -0.614 108.165 108.800 -0.036 0.000 2.796 206 G HA2 -0.237 3.690 3.960 -0.055 0.000 0.226 206 G HA3 -0.237 3.690 3.960 -0.055 0.000 0.226 206 G C -2.048 172.311 174.900 -0.902 0.000 1.381 206 G CA -0.263 44.599 45.100 -0.397 0.000 0.867 206 G HN 0.072 nan 8.290 nan 0.000 0.552 207 P HA -0.030 nan 4.420 nan 0.000 0.218 207 P C 1.338 178.305 177.300 -0.555 0.000 1.146 207 P CA 1.968 64.237 63.100 -1.385 0.000 0.813 207 P CB -0.094 30.856 31.700 -1.250 0.000 0.778 208 D N -1.887 118.285 120.400 -0.380 0.000 2.355 208 D HA 0.050 4.657 4.640 -0.055 0.000 0.218 208 D C 1.450 177.673 176.300 -0.127 0.000 1.004 208 D CA 0.748 54.628 54.000 -0.200 0.000 0.880 208 D CB -1.139 39.573 40.800 -0.148 0.000 0.911 208 D HN 0.195 nan 8.370 nan 0.000 0.528 209 G N -0.657 108.069 108.800 -0.123 0.000 2.155 209 G HA2 -0.224 3.703 3.960 -0.055 0.000 0.257 209 G HA3 -0.224 3.703 3.960 -0.055 0.000 0.257 209 G C -0.009 174.876 174.900 -0.026 0.000 0.983 209 G CA 0.479 45.553 45.100 -0.043 0.000 0.676 209 G HN 0.459 nan 8.290 nan 0.000 0.528 210 V N -0.350 119.540 119.914 -0.040 0.000 2.638 210 V HA 0.721 4.808 4.120 -0.055 0.000 0.306 210 V C 1.112 177.196 176.094 -0.017 0.000 1.052 210 V CA 0.021 62.308 62.300 -0.022 0.000 0.885 210 V CB 1.362 33.169 31.823 -0.026 0.000 0.999 210 V HN 0.685 nan 8.190 nan 0.000 0.424 211 A N 3.006 125.826 122.820 -0.001 0.000 1.873 211 A HA -0.019 4.268 4.320 -0.055 0.000 0.215 211 A C 0.977 178.561 177.584 0.001 0.000 1.186 211 A CA 1.788 53.829 52.037 0.007 0.000 0.616 211 A CB -0.097 18.912 19.000 0.016 0.000 0.823 211 A HN 0.791 nan 8.150 nan 0.000 0.442 212 D N -1.625 118.774 120.400 -0.002 0.000 2.400 212 D HA 0.303 4.910 4.640 -0.055 0.000 0.272 212 D C 0.577 176.874 176.300 -0.006 0.000 1.220 212 D CA -0.331 53.668 54.000 -0.002 0.000 0.897 212 D CB 0.584 41.385 40.800 0.001 0.000 1.134 212 D HN 0.174 nan 8.370 nan 0.000 0.507 213 K N 0.788 121.182 120.400 -0.010 0.000 2.103 213 K HA -0.138 4.149 4.320 -0.055 0.000 0.207 213 K C 0.871 177.466 176.600 -0.008 0.000 1.048 213 K CA 1.691 57.970 56.287 -0.013 0.000 0.930 213 K CB 0.355 32.843 32.500 -0.020 0.000 0.716 213 K HN 0.373 nan 8.250 nan 0.000 0.444 214 D N -1.940 118.457 120.400 -0.005 0.000 2.369 214 D HA 0.067 4.674 4.640 -0.055 0.000 0.211 214 D C 0.826 177.126 176.300 -0.000 0.000 1.077 214 D CA 0.572 54.571 54.000 -0.002 0.000 0.842 214 D CB 0.256 41.057 40.800 0.001 0.000 0.947 214 D HN 0.226 nan 8.370 nan 0.000 0.509 215 G N 2.025 110.825 108.800 -0.000 0.000 2.198 215 G HA2 -0.300 3.627 3.960 -0.055 0.000 0.260 215 G HA3 -0.300 3.627 3.960 -0.055 0.000 0.260 215 G C 0.300 175.201 174.900 0.002 0.000 1.025 215 G CA 0.550 45.650 45.100 0.001 0.000 0.769 215 G HN 0.539 nan 8.290 nan 0.000 0.507 216 D N -1.165 119.237 120.400 0.004 0.000 2.340 216 D HA 0.384 4.991 4.640 -0.055 0.000 0.217 216 D C 1.843 178.146 176.300 0.005 0.000 1.081 216 D CA 0.464 54.467 54.000 0.005 0.000 0.842 216 D CB -0.412 40.393 40.800 0.008 0.000 0.934 216 D HN 1.451 nan 8.370 nan 0.000 0.511 217 G N 0.338 109.140 108.800 0.003 0.000 2.184 217 G HA2 -0.283 3.644 3.960 -0.055 0.000 0.264 217 G HA3 -0.283 3.644 3.960 -0.055 0.000 0.264 217 G C 0.095 174.995 174.900 0.000 0.000 0.975 217 G CA 0.339 45.440 45.100 0.001 0.000 0.642 217 G HN 0.459 nan 8.290 nan 0.000 0.536 218 I N 0.564 121.137 120.570 0.005 0.000 2.354 218 I HA 0.551 4.688 4.170 -0.055 0.000 0.292 218 I C 1.194 177.315 176.117 0.006 0.000 0.989 218 I CA -0.885 60.420 61.300 0.008 0.000 1.188 218 I CB 1.249 39.261 38.000 0.020 0.000 1.342 218 I HN 0.015 nan 8.210 nan 0.000 0.457 219 I N 3.467 124.038 120.570 0.002 0.000 4.021 219 I HA 0.297 4.433 4.170 -0.055 0.000 0.245 219 I C 1.170 177.286 176.117 -0.002 0.000 1.093 219 I CA -0.149 61.152 61.300 0.002 0.000 1.702 219 I CB -0.109 37.893 38.000 0.004 0.000 1.597 219 I HN 0.567 nan 8.210 nan 0.000 0.443 220 A N 1.179 123.995 122.820 -0.007 0.000 2.540 220 A HA 0.360 4.647 4.320 -0.055 0.000 0.239 220 A C 1.260 178.838 177.584 -0.009 0.000 1.061 220 A CA 0.879 52.906 52.037 -0.016 0.000 0.758 220 A CB -0.701 18.285 19.000 -0.024 0.000 0.991 220 A HN 1.000 nan 8.150 nan 0.000 0.502 221 G N 1.471 110.253 108.800 -0.030 0.000 2.184 221 G HA2 -0.237 3.690 3.960 -0.055 0.000 0.264 221 G HA3 -0.237 3.690 3.960 -0.055 0.000 0.264 221 G C 0.136 175.056 174.900 0.033 0.000 0.975 221 G CA 0.557 45.652 45.100 -0.009 0.000 0.642 221 G HN 1.072 nan 8.290 nan 0.000 0.536 222 D N 1.065 121.474 120.400 0.015 0.000 2.316 222 D HA 0.402 5.009 4.640 -0.055 0.000 0.245 222 D C -0.251 176.051 176.300 0.003 0.000 1.171 222 D CA -1.868 52.152 54.000 0.034 0.000 0.856 222 D CB 1.472 42.285 40.800 0.023 0.000 1.090 222 D HN 0.177 nan 8.370 nan 0.000 0.476 223 P HA -0.087 nan 4.420 nan 0.000 0.226 223 P C 0.735 178.033 177.300 -0.003 0.000 1.153 223 P CA 0.536 63.634 63.100 -0.004 0.000 0.777 223 P CB 0.517 32.254 31.700 0.061 0.000 0.794 224 D N -0.545 119.860 120.400 0.008 0.000 2.269 224 D HA -0.058 4.549 4.640 -0.055 0.000 0.208 224 D C 0.485 176.777 176.300 -0.014 0.000 0.963 224 D CA 0.721 54.720 54.000 -0.002 0.000 0.864 224 D CB 0.012 40.815 40.800 0.004 0.000 0.936 224 D HN 0.056 nan 8.370 nan 0.000 0.505 225 D N -0.735 119.656 120.400 -0.015 0.000 2.442 225 D HA 0.139 4.746 4.640 -0.055 0.000 0.254 225 D C -0.113 176.173 176.300 -0.024 0.000 1.069 225 D CA -0.285 53.702 54.000 -0.021 0.000 1.017 225 D CB 1.423 42.217 40.800 -0.012 0.000 1.172 225 D HN 0.158 nan 8.370 nan 0.000 0.561 226 D N -1.524 118.863 120.400 -0.021 0.000 2.571 226 D HA 0.252 4.859 4.640 -0.055 0.000 0.239 226 D C 0.087 176.449 176.300 0.102 0.000 1.267 226 D CA -0.485 53.522 54.000 0.011 0.000 0.823 226 D CB -0.118 40.647 40.800 -0.058 0.000 1.056 226 D HN 0.287 nan 8.370 nan 0.000 0.494 227 A N 0.539 123.399 122.820 0.067 0.000 2.425 227 A HA 0.584 4.871 4.320 -0.055 0.000 0.242 227 A C 0.840 178.478 177.584 0.090 0.000 1.077 227 A CA -0.037 52.069 52.037 0.114 0.000 0.781 227 A CB 0.206 19.241 19.000 0.057 0.000 1.020 227 A HN 0.442 nan 8.150 nan 0.000 0.494 228 A N 0.812 123.708 122.820 0.126 0.000 2.406 228 A HA 0.462 4.749 4.320 -0.055 0.000 0.243 228 A C 0.574 178.142 177.584 -0.025 0.000 1.082 228 A CA 0.138 52.154 52.037 -0.034 0.000 0.786 228 A CB 0.042 19.065 19.000 0.039 0.000 1.029 228 A HN 0.846 nan 8.150 nan 0.000 0.495 229 E N -0.576 119.585 120.200 -0.065 0.000 2.431 229 E HA 0.241 4.558 4.350 -0.055 0.000 0.200 229 E C -0.566 176.024 176.600 -0.018 0.000 0.995 229 E CA 0.511 56.886 56.400 -0.042 0.000 0.915 229 E CB 0.789 30.454 29.700 -0.059 0.000 0.930 229 E HN 0.354 nan 8.360 nan 0.000 0.496 230 V N 1.309 121.214 119.914 -0.014 0.000 2.686 230 V HA 0.430 4.517 4.120 -0.055 0.000 0.306 230 V C -0.577 175.538 176.094 0.035 0.000 1.065 230 V CA -0.741 61.567 62.300 0.014 0.000 0.894 230 V CB 2.220 34.047 31.823 0.007 0.000 1.004 230 V HN -0.012 nan 8.190 nan 0.000 0.424 231 I N 2.789 123.396 120.570 0.061 0.000 2.362 231 I HA 0.464 4.600 4.170 -0.055 0.000 0.289 231 I C 0.006 176.169 176.117 0.076 0.000 0.994 231 I CA -0.092 61.255 61.300 0.077 0.000 1.158 231 I CB 1.974 40.030 38.000 0.093 0.000 1.315 231 I HN 0.612 nan 8.210 nan 0.000 0.451 232 S N 7.719 123.461 115.700 0.070 0.000 2.474 232 S HA 0.610 5.047 4.470 -0.055 0.000 0.321 232 S C -0.475 174.170 174.600 0.075 0.000 1.080 232 S CA -0.613 57.629 58.200 0.069 0.000 1.106 232 S CB 0.489 63.721 63.200 0.053 0.000 0.984 232 S HN 0.515 nan 8.310 nan 0.000 0.464 233 M N 4.082 123.730 119.600 0.081 0.000 2.016 233 M HA 0.256 4.703 4.480 -0.055 0.000 0.315 233 M C -0.131 176.225 176.300 0.094 0.000 0.930 233 M CA -0.237 55.111 55.300 0.081 0.000 0.899 233 M CB 1.380 34.022 32.600 0.070 0.000 1.401 233 M HN 0.422 nan 8.290 nan 0.000 0.386 234 S N 5.518 121.289 115.700 0.118 0.000 4.069 234 S HA 0.415 4.852 4.470 -0.055 0.000 0.192 234 S C -0.339 174.368 174.600 0.178 0.000 1.441 234 S CA -0.327 57.967 58.200 0.158 0.000 0.994 234 S CB -0.662 62.644 63.200 0.176 0.000 1.456 234 S HN 0.603 nan 8.310 nan 0.000 0.458 235 L N -2.046 119.242 121.223 0.108 0.000 2.838 235 L HA 1.003 5.310 4.340 -0.055 0.000 0.266 235 L C -0.618 176.286 176.870 0.056 0.000 1.040 235 L CA -0.793 54.090 54.840 0.073 0.000 0.906 235 L CB 1.237 43.329 42.059 0.055 0.000 1.501 235 L HN 0.350 nan 8.230 nan 0.000 0.407 236 G N -1.163 107.673 108.800 0.060 0.000 2.387 236 G HA2 0.675 4.602 3.960 -0.055 0.000 0.294 236 G HA3 0.675 4.602 3.960 -0.055 0.000 0.294 236 G C -1.310 173.672 174.900 0.136 0.000 1.509 236 G CA 0.059 45.201 45.100 0.070 0.000 0.806 236 G HN 1.302 nan 8.290 nan 0.000 0.546 237 G N -0.985 107.944 108.800 0.215 0.000 2.687 237 G HA2 0.795 4.722 3.960 -0.055 0.000 0.291 237 G HA3 0.795 4.722 3.960 -0.055 0.000 0.291 237 G C -2.218 172.849 174.900 0.278 0.000 1.420 237 G CA -0.542 44.718 45.100 0.267 0.000 0.796 237 G HN 0.484 nan 8.290 nan 0.000 0.485 238 P HA 0.215 nan 4.420 nan 0.000 0.240 238 P C 0.676 178.070 177.300 0.157 0.000 1.190 238 P CA 0.615 63.820 63.100 0.174 0.000 0.781 238 P CB 0.566 32.310 31.700 0.074 0.000 0.931 239 A N 0.814 123.684 122.820 0.083 0.000 2.310 239 A HA 0.392 4.679 4.320 -0.055 0.000 0.299 239 A C -0.426 177.032 177.584 -0.209 0.000 1.147 239 A CA -0.268 51.716 52.037 -0.088 0.000 0.818 239 A CB 0.093 18.953 19.000 -0.234 0.000 1.096 239 A HN -0.070 nan 8.150 nan 0.000 0.495 240 D N 1.847 121.974 120.400 -0.455 0.000 2.472 240 D HA 0.309 4.916 4.640 -0.055 0.000 0.234 240 D C -1.179 175.025 176.300 -0.160 0.000 1.088 240 D CA -0.291 53.328 54.000 -0.633 0.000 0.882 240 D CB 0.442 40.679 40.800 -0.939 0.000 1.037 240 D HN 0.333 nan 8.370 nan 0.000 0.520 241 D N 1.513 121.914 120.400 0.001 0.000 2.198 241 D HA 0.026 4.633 4.640 -0.055 0.000 0.245 241 D C 1.256 177.546 176.300 -0.016 0.000 1.079 241 D CA -0.234 53.770 54.000 0.008 0.000 0.854 241 D CB 2.105 42.909 40.800 0.007 0.000 1.148 241 D HN 0.302 nan 8.370 nan 0.000 0.456 242 S N 2.914 118.655 115.700 0.069 0.000 2.359 242 S HA -0.271 4.166 4.470 -0.055 0.000 0.224 242 S C 1.998 176.649 174.600 0.085 0.000 1.035 242 S CA 1.469 59.731 58.200 0.104 0.000 1.018 242 S CB -0.455 62.817 63.200 0.120 0.000 0.876 242 S HN 0.619 nan 8.310 nan 0.000 0.448 243 Y N 1.054 121.400 120.300 0.077 0.000 2.224 243 Y HA 0.100 4.617 4.550 -0.054 0.000 0.289 243 Y C 2.145 178.081 175.900 0.060 0.000 1.146 243 Y CA 1.019 59.152 58.100 0.055 0.000 1.182 243 Y CB -0.917 37.577 38.460 0.056 0.000 0.983 243 Y HN 0.320 nan 8.280 nan 0.000 0.524 244 L N -0.509 120.284 121.223 -0.717 0.000 2.056 244 L HA -0.134 4.173 4.340 -0.055 0.000 0.207 244 L C 2.364 179.143 176.870 -0.152 0.000 1.078 244 L CA 1.671 56.248 54.840 -0.438 0.000 0.749 244 L CB -1.280 40.494 42.059 -0.475 0.000 0.901 244 L HN 0.369 nan 8.230 nan 0.000 0.433 245 Y N 0.793 120.888 120.300 -0.341 0.000 2.181 245 Y HA -0.248 4.267 4.550 -0.057 0.000 0.288 245 Y C 2.280 177.996 175.900 -0.306 0.000 1.146 245 Y CA 1.794 59.568 58.100 -0.544 0.000 1.164 245 Y CB -0.629 37.479 38.460 -0.587 0.000 0.982 245 Y HN 0.357 nan 8.280 nan 0.000 0.515 246 D N -0.528 119.756 120.400 -0.192 0.000 2.182 246 D HA -0.196 4.411 4.640 -0.055 0.000 0.201 246 D C 2.156 178.382 176.300 -0.123 0.000 0.986 246 D CA 1.410 55.295 54.000 -0.191 0.000 0.847 246 D CB -0.296 40.470 40.800 -0.056 0.000 0.942 246 D HN 0.360 nan 8.370 nan 0.000 0.467 247 M N 0.135 119.701 119.600 -0.056 0.000 2.200 247 M HA 0.012 4.459 4.480 -0.055 0.000 0.265 247 M C 1.880 178.172 176.300 -0.014 0.000 1.066 247 M CA 0.899 56.195 55.300 -0.006 0.000 1.127 247 M CB -0.292 32.334 32.600 0.042 0.000 1.379 247 M HN -0.096 nan 8.290 nan 0.000 0.420 248 I N -0.439 120.107 120.570 -0.041 0.000 2.208 248 I HA -0.328 3.809 4.170 -0.055 0.000 0.245 248 I C 2.112 178.220 176.117 -0.014 0.000 1.097 248 I CA 1.325 62.627 61.300 0.003 0.000 1.363 248 I CB -0.375 37.640 38.000 0.025 0.000 1.051 248 I HN 0.253 nan 8.210 nan 0.000 0.413 249 I N -0.104 120.364 120.570 -0.170 0.000 2.286 249 I HA -0.304 3.833 4.170 -0.055 0.000 0.248 249 I C 2.525 178.639 176.117 -0.004 0.000 1.115 249 I CA 1.087 62.296 61.300 -0.151 0.000 1.392 249 I CB -0.372 37.415 38.000 -0.356 0.000 1.065 249 I HN 0.305 nan 8.210 nan 0.000 0.418 250 Q N 0.455 120.245 119.800 -0.017 0.000 2.079 250 Q HA -0.136 4.171 4.340 -0.055 0.000 0.200 250 Q C 2.491 178.521 176.000 0.050 0.000 0.974 250 Q CA 1.836 57.649 55.803 0.017 0.000 0.840 250 Q CB -0.517 28.229 28.738 0.013 0.000 0.898 250 Q HN 0.576 nan 8.270 nan 0.000 0.430 251 A N 0.038 122.899 122.820 0.069 0.000 1.877 251 A HA -0.217 4.070 4.320 -0.055 0.000 0.216 251 A C 2.035 179.681 177.584 0.102 0.000 1.186 251 A CA 1.438 53.526 52.037 0.085 0.000 0.620 251 A CB -1.007 18.053 19.000 0.100 0.000 0.822 251 A HN 0.406 nan 8.150 nan 0.000 0.443 252 Y N 1.787 122.093 120.300 0.011 0.000 2.128 252 Y HA -0.258 4.260 4.550 -0.052 0.000 0.284 252 Y C 2.040 177.944 175.900 0.006 0.000 1.154 252 Y CA 2.276 60.386 58.100 0.016 0.000 1.149 252 Y CB -0.207 38.264 38.460 0.017 0.000 0.976 252 Y HN 0.373 nan 8.280 nan 0.000 0.505 253 N N 0.258 119.008 118.700 0.083 0.000 2.381 253 N HA -0.094 4.612 4.740 -0.055 0.000 0.182 253 N C 1.654 177.138 175.510 -0.042 0.000 1.025 253 N CA 1.100 54.151 53.050 0.001 0.000 0.888 253 N CB -0.584 37.926 38.487 0.039 0.000 0.965 253 N HN 0.474 nan 8.380 nan 0.000 0.438 254 A N 0.133 122.937 122.820 -0.026 0.000 2.235 254 A HA 0.363 4.650 4.320 -0.055 0.000 0.208 254 A C 1.549 179.101 177.584 -0.054 0.000 1.172 254 A CA 0.813 52.836 52.037 -0.023 0.000 0.786 254 A CB -0.451 18.553 19.000 0.007 0.000 0.804 254 A HN 0.319 nan 8.150 nan 0.000 0.479 255 G N -1.020 107.709 108.800 -0.119 0.000 2.132 255 G HA2 -0.211 3.715 3.960 -0.055 0.000 0.234 255 G HA3 -0.211 3.715 3.960 -0.055 0.000 0.234 255 G C 0.036 174.869 174.900 -0.112 0.000 0.989 255 G CA 0.202 45.211 45.100 -0.151 0.000 0.676 255 G HN 0.473 nan 8.290 nan 0.000 0.522 256 I N 1.082 121.610 120.570 -0.071 0.000 2.395 256 I HA 0.329 4.466 4.170 -0.055 0.000 0.289 256 I C 0.920 177.045 176.117 0.014 0.000 1.023 256 I CA -0.971 60.322 61.300 -0.012 0.000 1.350 256 I CB 1.600 39.618 38.000 0.031 0.000 1.409 256 I HN -0.121 nan 8.210 nan 0.000 0.507 257 V N 7.841 127.769 119.914 0.022 0.000 2.470 257 V HA 0.166 4.253 4.120 -0.055 0.000 0.276 257 V C 0.249 176.401 176.094 0.096 0.000 1.040 257 V CA 0.005 62.343 62.300 0.063 0.000 1.008 257 V CB 0.464 32.309 31.823 0.037 0.000 0.990 257 V HN 0.423 nan 8.190 nan 0.000 0.477 258 I N 5.780 126.438 120.570 0.146 0.000 2.339 258 I HA 0.486 4.623 4.170 -0.055 0.000 0.290 258 I C -0.406 175.795 176.117 0.140 0.000 0.994 258 I CA -0.449 60.938 61.300 0.144 0.000 1.191 258 I CB 1.699 39.803 38.000 0.174 0.000 1.343 258 I HN 0.275 nan 8.210 nan 0.000 0.458 259 V N 5.249 125.234 119.914 0.118 0.000 2.540 259 V HA 0.903 4.989 4.120 -0.055 0.000 0.302 259 V C -0.097 176.061 176.094 0.107 0.000 1.035 259 V CA -0.490 61.880 62.300 0.116 0.000 0.873 259 V CB 1.574 33.458 31.823 0.102 0.000 0.992 259 V HN 0.862 nan 8.190 nan 0.000 0.428 260 A N 3.099 125.983 122.820 0.107 0.000 2.572 260 A HA 0.935 5.222 4.320 -0.055 0.000 0.295 260 A C -0.242 177.395 177.584 0.087 0.000 1.072 260 A CA -0.271 51.820 52.037 0.091 0.000 0.691 260 A CB 1.606 20.652 19.000 0.077 0.000 1.291 260 A HN 1.548 nan 8.150 nan 0.000 0.404 261 A N 0.718 123.590 122.820 0.087 0.000 2.477 261 A HA 0.472 4.759 4.320 -0.055 0.000 0.246 261 A C 1.368 178.992 177.584 0.068 0.000 1.078 261 A CA 0.601 52.694 52.037 0.093 0.000 0.770 261 A CB 0.204 19.268 19.000 0.107 0.000 1.011 261 A HN 1.632 nan 8.150 nan 0.000 0.494 262 S N 1.586 117.330 115.700 0.074 0.000 2.402 262 S HA 0.297 4.734 4.470 -0.055 0.000 0.229 262 S C 1.051 175.672 174.600 0.035 0.000 1.021 262 S CA 1.785 60.009 58.200 0.041 0.000 0.974 262 S CB -0.620 62.608 63.200 0.047 0.000 0.800 262 S HN 2.544 nan 8.310 nan 0.000 0.484 263 G N 0.337 109.182 108.800 0.075 0.000 2.497 263 G HA2 -0.097 3.830 3.960 -0.055 0.000 0.686 263 G HA3 -0.097 3.830 3.960 -0.055 0.000 0.686 263 G C -0.729 174.245 174.900 0.123 0.000 1.288 263 G CA -0.300 44.845 45.100 0.074 0.000 0.899 263 G HN 0.256 nan 8.290 nan 0.000 0.608 264 N N -0.102 118.659 118.700 0.103 0.000 2.338 264 N HA 0.266 4.973 4.740 -0.055 0.000 0.251 264 N C 0.746 176.336 175.510 0.132 0.000 1.199 264 N CA 0.062 53.203 53.050 0.152 0.000 0.879 264 N CB 1.172 39.627 38.487 -0.053 0.000 1.159 264 N HN 0.561 nan 8.380 nan 0.000 0.514 265 E N -0.441 119.819 120.200 0.099 0.000 2.481 265 E HA 0.258 4.575 4.350 -0.055 0.000 0.198 265 E C 1.127 177.766 176.600 0.065 0.000 1.027 265 E CA -0.051 56.389 56.400 0.068 0.000 0.900 265 E CB 0.117 29.841 29.700 0.039 0.000 0.993 265 E HN 0.265 nan 8.360 nan 0.000 0.482 266 G N 0.787 109.635 108.800 0.080 0.000 2.203 266 G HA2 -0.320 3.607 3.960 -0.055 0.000 0.263 266 G HA3 -0.320 3.607 3.960 -0.055 0.000 0.263 266 G C 0.520 175.423 174.900 0.006 0.000 1.012 266 G CA 0.209 45.329 45.100 0.033 0.000 0.749 266 G HN 0.539 nan 8.290 nan 0.000 0.512 267 A N 0.378 123.204 122.820 0.009 0.000 2.386 267 A HA 0.679 4.966 4.320 -0.055 0.000 0.246 267 A C 0.140 177.713 177.584 -0.017 0.000 1.089 267 A CA -0.302 51.733 52.037 -0.004 0.000 0.790 267 A CB 0.556 19.554 19.000 -0.003 0.000 1.042 267 A HN 0.177 nan 8.150 nan 0.000 0.497 268 P HA -0.011 nan 4.420 nan 0.000 0.230 268 P C 0.189 177.476 177.300 -0.021 0.000 1.158 268 P CA 1.384 64.472 63.100 -0.020 0.000 0.769 268 P CB 0.007 31.698 31.700 -0.014 0.000 0.807 269 S N -2.370 113.308 115.700 -0.036 0.000 2.638 269 S HA 0.682 5.118 4.470 -0.055 0.000 0.274 269 S C -3.329 171.216 174.600 -0.091 0.000 1.157 269 S CA -1.940 56.224 58.200 -0.060 0.000 0.826 269 S CB 1.426 64.575 63.200 -0.086 0.000 1.139 269 S HN -0.250 nan 8.310 nan 0.000 0.474 270 P HA 0.405 nan 4.420 nan 0.000 0.274 270 P C -0.295 176.849 177.300 -0.259 0.000 1.237 270 P CA -0.306 62.703 63.100 -0.152 0.000 0.793 270 P CB 0.461 32.067 31.700 -0.156 0.000 0.977 271 S N 0.242 115.834 115.700 -0.180 0.000 2.606 271 S HA 0.155 4.592 4.470 -0.055 0.000 0.257 271 S C -0.214 174.166 174.600 -0.367 0.000 1.327 271 S CA 0.132 58.228 58.200 -0.173 0.000 0.984 271 S CB -0.230 62.954 63.200 -0.026 0.000 0.941 271 S HN 0.259 nan 8.310 nan 0.000 0.576 272 Y N 1.470 121.683 120.300 -0.145 0.000 2.352 272 Y HA 0.313 4.830 4.550 -0.056 0.000 0.326 272 Y C -1.291 174.510 175.900 -0.164 0.000 1.166 272 Y CA -2.015 55.917 58.100 -0.280 0.000 1.182 272 Y CB 0.686 38.944 38.460 -0.336 0.000 1.216 272 Y HN 0.459 nan 8.280 nan 0.000 0.474 273 P HA -0.004 nan 4.420 nan 0.000 0.245 273 P C 0.832 178.091 177.300 -0.068 0.000 1.212 273 P CA 0.863 63.979 63.100 0.026 0.000 0.774 273 P CB 0.091 31.926 31.700 0.224 0.000 0.999 274 A N 1.301 124.052 122.820 -0.115 0.000 1.986 274 A HA -0.106 4.181 4.320 -0.055 0.000 0.220 274 A C 2.331 179.803 177.584 -0.186 0.000 1.171 274 A CA 1.967 53.952 52.037 -0.086 0.000 0.640 274 A CB -1.381 17.581 19.000 -0.063 0.000 0.811 274 A HN 0.265 nan 8.150 nan 0.000 0.451 275 A N -1.833 120.701 122.820 -0.478 0.000 2.168 275 A HA 0.249 4.536 4.320 -0.055 0.000 0.215 275 A C 0.471 177.812 177.584 -0.405 0.000 1.152 275 A CA 0.025 51.707 52.037 -0.591 0.000 0.716 275 A CB -0.425 17.874 19.000 -1.168 0.000 0.794 275 A HN 0.424 nan 8.150 nan 0.000 0.465 276 Y N 0.093 120.303 120.300 -0.151 0.000 2.497 276 Y HA 0.199 4.715 4.550 -0.056 0.000 0.334 276 Y C -1.160 174.693 175.900 -0.080 0.000 1.199 276 Y CA -1.855 56.171 58.100 -0.125 0.000 1.425 276 Y CB 0.086 38.508 38.460 -0.063 0.000 1.291 276 Y HN 0.124 nan 8.280 nan 0.000 0.562 277 P HA -0.148 nan 4.420 nan 0.000 0.221 277 P C 0.513 177.831 177.300 0.029 0.000 1.145 277 P CA 1.352 64.472 63.100 0.033 0.000 0.795 277 P CB 0.406 32.113 31.700 0.012 0.000 0.775 278 E N -0.977 119.219 120.200 -0.007 0.000 2.482 278 E HA 0.042 4.358 4.350 -0.055 0.000 0.196 278 E C 0.281 176.954 176.600 0.123 0.000 1.047 278 E CA 0.259 56.557 56.400 -0.171 0.000 0.869 278 E CB -0.123 29.415 29.700 -0.271 0.000 0.836 278 E HN 0.100 nan 8.360 nan 0.000 0.520 279 V N 1.212 121.229 119.914 0.171 0.000 2.604 279 V HA 0.317 4.404 4.120 -0.055 0.000 0.305 279 V C -0.068 176.142 176.094 0.193 0.000 1.043 279 V CA -0.865 61.551 62.300 0.194 0.000 0.888 279 V CB 1.954 33.898 31.823 0.202 0.000 0.995 279 V HN 0.017 nan 8.190 nan 0.000 0.429 280 I N 4.035 124.724 120.570 0.199 0.000 2.347 280 I HA 0.407 4.544 4.170 -0.055 0.000 0.294 280 I C 0.850 177.079 176.117 0.185 0.000 1.090 280 I CA 0.142 61.577 61.300 0.225 0.000 1.314 280 I CB 0.952 39.081 38.000 0.213 0.000 1.423 280 I HN 0.721 nan 8.210 nan 0.000 0.503 281 A N 7.019 129.953 122.820 0.190 0.000 2.409 281 A HA 0.558 4.845 4.320 -0.055 0.000 0.262 281 A C -0.216 177.466 177.584 0.163 0.000 1.113 281 A CA -0.279 51.840 52.037 0.136 0.000 0.790 281 A CB 0.400 19.453 19.000 0.089 0.000 1.046 281 A HN 0.493 nan 8.150 nan 0.000 0.496 282 V N 3.149 123.141 119.914 0.129 0.000 2.378 282 V HA 0.607 4.694 4.120 -0.055 0.000 0.288 282 V C 0.890 177.050 176.094 0.110 0.000 1.016 282 V CA -0.074 62.305 62.300 0.133 0.000 0.840 282 V CB 1.358 33.260 31.823 0.133 0.000 0.994 282 V HN 1.143 nan 8.190 nan 0.000 0.431 283 G N 2.955 111.811 108.800 0.093 0.000 2.488 283 G HA2 0.710 4.637 3.960 -0.055 0.000 0.318 283 G HA3 0.710 4.637 3.960 -0.055 0.000 0.318 283 G C -0.493 174.444 174.900 0.062 0.000 1.188 283 G CA -0.331 44.802 45.100 0.054 0.000 0.944 283 G HN 1.062 nan 8.290 nan 0.000 0.495 284 A N 0.173 123.011 122.820 0.030 0.000 2.303 284 A HA 0.679 4.965 4.320 -0.055 0.000 0.320 284 A C 0.068 177.638 177.584 -0.023 0.000 1.192 284 A CA -0.676 51.391 52.037 0.050 0.000 0.821 284 A CB 0.433 19.532 19.000 0.166 0.000 1.188 284 A HN 1.045 nan 8.150 nan 0.000 0.492 285 I N -0.130 120.483 120.570 0.071 0.000 2.676 285 I HA 0.759 4.896 4.170 -0.055 0.000 0.309 285 I C -0.172 176.065 176.117 0.200 0.000 0.990 285 I CA -0.938 60.430 61.300 0.114 0.000 1.168 285 I CB 1.515 39.640 38.000 0.208 0.000 1.343 285 I HN 0.636 nan 8.210 nan 0.000 0.482 286 D N 1.627 122.105 120.400 0.131 0.000 2.529 286 D HA 0.213 4.820 4.640 -0.055 0.000 0.273 286 D C 0.866 177.099 176.300 -0.112 0.000 1.197 286 D CA -0.361 53.703 54.000 0.106 0.000 1.070 286 D CB 0.972 41.768 40.800 -0.006 0.000 1.134 286 D HN 0.640 nan 8.370 nan 0.000 0.590 287 S N -1.079 114.264 115.700 -0.596 0.000 2.603 287 S HA -0.075 4.362 4.470 -0.055 0.000 0.229 287 S C 0.643 174.936 174.600 -0.510 0.000 0.972 287 S CA -0.014 57.481 58.200 -1.175 0.000 0.935 287 S CB -0.590 61.710 63.200 -1.501 0.000 0.769 287 S HN 0.435 nan 8.310 nan 0.000 0.536 288 N N 1.476 120.013 118.700 -0.273 0.000 2.270 288 N HA 0.112 4.819 4.740 -0.055 0.000 0.198 288 N C -0.531 174.935 175.510 -0.074 0.000 1.117 288 N CA 0.377 53.338 53.050 -0.148 0.000 0.845 288 N CB -0.020 38.403 38.487 -0.107 0.000 0.980 288 N HN 0.216 nan 8.380 nan 0.000 0.486 289 D N -0.091 120.285 120.400 -0.040 0.000 3.076 289 D HA -0.173 4.434 4.640 -0.055 0.000 0.218 289 D C -0.657 175.718 176.300 0.125 0.000 1.156 289 D CA 0.770 54.794 54.000 0.040 0.000 0.921 289 D CB -1.919 38.870 40.800 -0.017 0.000 1.113 289 D HN 0.447 nan 8.370 nan 0.000 0.418 290 N N -0.033 118.715 118.700 0.079 0.000 2.518 290 N HA 0.403 5.110 4.740 -0.055 0.000 0.283 290 N C 0.206 175.730 175.510 0.023 0.000 1.119 290 N CA -0.768 52.329 53.050 0.079 0.000 0.983 290 N CB 1.109 39.590 38.487 -0.009 0.000 1.139 290 N HN 0.052 nan 8.380 nan 0.000 0.465 291 I N 2.194 122.690 120.570 -0.123 0.000 2.752 291 I HA 0.053 4.190 4.170 -0.055 0.000 0.287 291 I C 0.201 176.150 176.117 -0.279 0.000 1.188 291 I CA 0.113 61.237 61.300 -0.293 0.000 1.427 291 I CB 0.260 37.909 38.000 -0.585 0.000 1.365 291 I HN 0.589 nan 8.210 nan 0.000 0.585 292 A N 5.112 127.703 122.820 -0.382 0.000 2.477 292 A HA 0.291 4.578 4.320 -0.055 0.000 0.246 292 A C 1.310 178.543 177.584 -0.585 0.000 1.078 292 A CA 0.383 52.053 52.037 -0.612 0.000 0.770 292 A CB -0.061 18.185 19.000 -1.256 0.000 1.011 292 A HN 0.977 nan 8.150 nan 0.000 0.494 293 S N 1.990 117.451 115.700 -0.397 0.000 2.400 293 S HA -0.227 4.210 4.470 -0.055 0.000 0.232 293 S C 1.392 175.898 174.600 -0.157 0.000 1.025 293 S CA 1.814 59.887 58.200 -0.212 0.000 0.993 293 S CB -0.849 62.301 63.200 -0.084 0.000 0.808 293 S HN 1.181 nan 8.310 nan 0.000 0.478 294 F N 2.203 122.142 119.950 -0.018 0.000 2.502 294 F HA 0.390 4.883 4.527 -0.056 0.000 0.298 294 F C 1.065 176.856 175.800 -0.016 0.000 1.111 294 F CA -0.226 57.767 58.000 -0.011 0.000 1.445 294 F CB -1.178 37.823 39.000 0.003 0.000 1.081 294 F HN 0.132 nan 8.300 nan 0.000 0.558 295 S N 1.641 117.237 115.700 -0.174 0.000 2.498 295 S HA 0.090 4.527 4.470 -0.055 0.000 0.281 295 S C 0.069 174.662 174.600 -0.012 0.000 1.265 295 S CA -0.515 57.661 58.200 -0.039 0.000 1.071 295 S CB -0.690 62.372 63.200 -0.230 0.000 0.894 295 S HN 0.500 nan 8.310 nan 0.000 0.491 296 N N 4.131 122.858 118.700 0.045 0.000 2.458 296 N HA 0.086 4.792 4.740 -0.055 0.000 0.258 296 N C 0.234 175.726 175.510 -0.030 0.000 1.219 296 N CA -0.423 52.631 53.050 0.006 0.000 0.902 296 N CB 0.451 38.944 38.487 0.010 0.000 1.076 296 N HN 0.481 nan 8.380 nan 0.000 0.455 297 R N 1.342 121.815 120.500 -0.044 0.000 2.531 297 R HA 0.164 4.471 4.340 -0.055 0.000 0.260 297 R C 0.237 176.530 176.300 -0.012 0.000 1.144 297 R CA -0.387 55.674 56.100 -0.065 0.000 1.171 297 R CB -0.015 30.238 30.300 -0.078 0.000 1.199 297 R HN 0.670 nan 8.270 nan 0.000 0.594 298 Q N -1.168 118.637 119.800 0.010 0.000 2.463 298 Q HA -0.152 4.155 4.340 -0.055 0.000 0.299 298 Q C -2.007 174.152 176.000 0.266 0.000 1.353 298 Q CA 0.242 56.184 55.803 0.232 0.000 0.828 298 Q CB -1.593 27.317 28.738 0.286 0.000 1.157 298 Q HN 0.448 nan 8.270 nan 0.000 0.436 299 P HA -0.010 nan 4.420 nan 0.000 0.279 299 P C 0.331 177.905 177.300 0.456 0.000 1.282 299 P CA -0.006 63.218 63.100 0.208 0.000 0.788 299 P CB 0.772 32.533 31.700 0.101 0.000 1.139 300 E N -0.488 119.997 120.200 0.476 0.000 2.102 300 E HA 0.049 4.366 4.350 -0.055 0.000 0.190 300 E C 0.371 177.281 176.600 0.517 0.000 0.971 300 E CA 0.478 57.285 56.400 0.678 0.000 0.821 300 E CB 0.303 30.387 29.700 0.641 0.000 0.777 300 E HN 0.326 nan 8.360 nan 0.000 0.460 301 V N -1.325 118.796 119.914 0.346 0.000 3.181 301 V HA 0.671 4.758 4.120 -0.055 0.000 0.308 301 V C -0.593 175.608 176.094 0.178 0.000 1.214 301 V CA -0.553 61.907 62.300 0.267 0.000 1.053 301 V CB 1.657 33.635 31.823 0.258 0.000 1.069 301 V HN 0.173 nan 8.190 nan 0.000 0.441 302 S N 0.012 115.803 115.700 0.152 0.000 2.671 302 S HA 1.053 5.490 4.470 -0.055 0.000 0.299 302 S C -0.318 174.340 174.600 0.097 0.000 1.116 302 S CA -0.294 57.980 58.200 0.124 0.000 0.912 302 S CB 1.808 65.095 63.200 0.144 0.000 1.130 302 S HN 2.549 nan 8.310 nan 0.000 0.501 303 A N 0.149 123.007 122.820 0.063 0.000 2.601 303 A HA 0.829 5.116 4.320 -0.055 0.000 0.291 303 A C -3.414 174.105 177.584 -0.110 0.000 1.075 303 A CA -1.626 50.392 52.037 -0.032 0.000 0.671 303 A CB 0.320 19.311 19.000 -0.015 0.000 1.277 303 A HN 0.557 nan 8.150 nan 0.000 0.417 304 P HA 0.237 nan 4.420 nan 0.000 0.260 304 P C 0.709 177.893 177.300 -0.194 0.000 1.185 304 P CA 1.283 64.123 63.100 -0.434 0.000 0.763 304 P CB 0.566 31.504 31.700 -1.269 0.000 0.776 305 G N 1.923 110.793 108.800 0.116 0.000 4.213 305 G HA2 0.308 4.235 3.960 -0.055 0.000 0.274 305 G HA3 0.308 4.235 3.960 -0.055 0.000 0.274 305 G C -0.610 174.499 174.900 0.348 0.000 1.033 305 G CA 0.043 45.280 45.100 0.229 0.000 0.822 305 G HN 0.395 nan 8.290 nan 0.000 0.432 306 V N 0.795 120.947 119.914 0.396 0.000 2.709 306 V HA 0.417 4.504 4.120 -0.055 0.000 0.308 306 V C -0.622 175.749 176.094 0.462 0.000 1.062 306 V CA -0.907 61.627 62.300 0.390 0.000 0.901 306 V CB 1.861 33.869 31.823 0.308 0.000 1.003 306 V HN 0.281 nan 8.190 nan 0.000 0.425 307 D N 2.563 123.162 120.400 0.332 0.000 2.697 307 D HA -0.145 4.462 4.640 -0.055 0.000 0.238 307 D C -0.331 176.226 176.300 0.428 0.000 1.152 307 D CA 0.647 54.848 54.000 0.335 0.000 0.666 307 D CB -0.422 40.558 40.800 0.301 0.000 1.037 307 D HN 0.253 nan 8.370 nan 0.000 0.423 308 I N 1.284 122.033 120.570 0.300 0.000 2.307 308 I HA 0.195 4.332 4.170 -0.055 0.000 0.289 308 I C 0.750 177.033 176.117 0.276 0.000 1.021 308 I CA -0.867 60.575 61.300 0.236 0.000 1.224 308 I CB 0.879 39.031 38.000 0.254 0.000 1.376 308 I HN 0.043 nan 8.210 nan 0.000 0.470 309 L N 6.584 127.917 121.223 0.184 0.000 2.331 309 L HA 0.475 4.782 4.340 -0.055 0.000 0.278 309 L C 0.236 177.109 176.870 0.005 0.000 1.106 309 L CA 1.048 55.980 54.840 0.154 0.000 0.824 309 L CB 1.002 43.134 42.059 0.122 0.000 1.142 309 L HN 0.708 nan 8.230 nan 0.000 0.443 310 S N 1.542 117.183 115.700 -0.099 0.000 2.752 310 S HA 0.621 5.058 4.470 -0.055 0.000 0.284 310 S C -0.793 173.772 174.600 -0.058 0.000 1.189 310 S CA -0.097 57.919 58.200 -0.307 0.000 0.835 310 S CB 0.974 63.585 63.200 -0.982 0.000 1.192 310 S HN 0.894 nan 8.310 nan 0.000 0.506 311 T N 0.553 115.025 114.554 -0.136 0.000 2.903 311 T HA 0.483 4.800 4.350 -0.055 0.000 0.314 311 T C -0.860 173.842 174.700 0.004 0.000 1.078 311 T CA 0.184 62.137 62.100 -0.245 0.000 1.114 311 T CB 0.303 68.817 68.868 -0.590 0.000 0.987 311 T HN 0.558 nan 8.240 nan 0.000 0.548 312 Y N 1.670 121.883 120.300 -0.144 0.000 2.558 312 Y HA 0.457 4.974 4.550 -0.056 0.000 0.333 312 Y C -2.837 173.060 175.900 -0.005 0.000 1.125 312 Y CA -2.396 55.701 58.100 -0.005 0.000 1.039 312 Y CB 2.194 40.694 38.460 0.065 0.000 1.331 312 Y HN 0.520 nan 8.280 nan 0.000 0.456 313 P HA 0.137 nan 4.420 nan 0.000 0.274 313 P C -1.261 176.000 177.300 -0.065 0.000 1.231 313 P CA 0.022 63.019 63.100 -0.173 0.000 0.790 313 P CB 0.707 32.255 31.700 -0.254 0.000 0.951 314 D N 1.282 121.644 120.400 -0.064 0.000 2.280 314 D HA 0.143 4.750 4.640 -0.055 0.000 0.236 314 D C -0.305 175.887 176.300 -0.180 0.000 1.082 314 D CA 0.143 54.071 54.000 -0.120 0.000 0.834 314 D CB -0.181 40.553 40.800 -0.112 0.000 1.100 314 D HN 0.291 nan 8.370 nan 0.000 0.486 315 D N 1.245 121.456 120.400 -0.314 0.000 2.751 315 D HA -0.201 4.406 4.640 -0.055 0.000 0.233 315 D C -0.257 175.690 176.300 -0.590 0.000 1.149 315 D CA 0.850 54.394 54.000 -0.761 0.000 0.682 315 D CB -1.278 39.230 40.800 -0.487 0.000 1.068 315 D HN 0.224 nan 8.370 nan 0.000 0.429 316 S N -1.828 113.672 115.700 -0.332 0.000 2.998 316 S HA 0.813 5.250 4.470 -0.055 0.000 0.307 316 S C -1.322 172.934 174.600 -0.574 0.000 1.063 316 S CA -0.589 57.466 58.200 -0.242 0.000 0.895 316 S CB 1.258 64.469 63.200 0.018 0.000 1.362 316 S HN 0.107 nan 8.310 nan 0.000 0.657 317 Y N 0.123 120.555 120.300 0.221 0.000 2.571 317 Y HA 0.724 5.240 4.550 -0.056 0.000 0.341 317 Y C -0.543 175.428 175.900 0.118 0.000 1.076 317 Y CA -0.721 57.485 58.100 0.176 0.000 1.029 317 Y CB 1.921 40.445 38.460 0.107 0.000 1.308 317 Y HN 0.650 nan 8.280 nan 0.000 0.461 318 E N -0.197 120.128 120.200 0.208 0.000 2.392 318 E HA 0.563 4.880 4.350 -0.055 0.000 0.279 318 E C -1.707 174.978 176.600 0.143 0.000 0.964 318 E CA -0.706 55.696 56.400 0.003 0.000 0.777 318 E CB 2.009 31.372 29.700 -0.561 0.000 1.249 318 E HN 0.516 nan 8.360 nan 0.000 0.449 319 T N 2.979 117.567 114.554 0.056 0.000 2.771 319 T HA 0.689 5.006 4.350 -0.055 0.000 0.281 319 T C -0.441 174.255 174.700 -0.007 0.000 0.982 319 T CA -0.439 61.731 62.100 0.117 0.000 0.978 319 T CB 0.135 69.068 68.868 0.108 0.000 0.930 319 T HN 0.299 nan 8.240 nan 0.000 0.447 320 L N 2.933 124.139 121.223 -0.028 0.000 2.341 320 L HA 0.759 5.066 4.340 -0.055 0.000 0.254 320 L C -0.440 176.427 176.870 -0.005 0.000 1.040 320 L CA -1.342 53.415 54.840 -0.138 0.000 0.837 320 L CB 2.186 43.986 42.059 -0.430 0.000 1.425 320 L HN 0.602 nan 8.230 nan 0.000 0.414 321 M N 0.045 119.636 119.600 -0.015 0.000 2.572 321 M HA 0.981 5.428 4.480 -0.055 0.000 0.299 321 M C -0.546 175.710 176.300 -0.073 0.000 1.205 321 M CA -0.364 54.976 55.300 0.066 0.000 0.876 321 M CB 2.660 35.352 32.600 0.153 0.000 1.728 321 M HN 0.611 nan 8.290 nan 0.000 0.458 322 G N 0.482 109.300 108.800 0.031 0.000 2.345 322 G HA2 0.175 4.102 3.960 -0.055 0.000 0.310 322 G HA3 0.175 4.102 3.960 -0.055 0.000 0.310 322 G C -0.069 174.961 174.900 0.216 0.000 1.476 322 G CA -0.140 44.886 45.100 -0.124 0.000 0.978 322 G HN 1.059 nan 8.290 nan 0.000 0.656 323 T N -1.567 113.140 114.554 0.256 0.000 3.007 323 T HA 0.215 4.532 4.350 -0.055 0.000 0.270 323 T C 2.480 177.278 174.700 0.164 0.000 1.107 323 T CA 1.962 64.206 62.100 0.240 0.000 1.118 323 T CB -0.065 68.931 68.868 0.213 0.000 0.889 323 T HN 1.750 nan 8.240 nan 0.000 0.506 324 A N 1.290 124.193 122.820 0.139 0.000 2.019 324 A HA 0.083 4.370 4.320 -0.055 0.000 0.219 324 A C 2.186 179.810 177.584 0.067 0.000 1.164 324 A CA 1.528 53.637 52.037 0.120 0.000 0.644 324 A CB -0.647 18.471 19.000 0.196 0.000 0.805 324 A HN 0.481 nan 8.150 nan 0.000 0.449 325 M N -0.942 118.719 119.600 0.102 0.000 2.394 325 M HA 0.227 4.674 4.480 -0.055 0.000 0.266 325 M C 2.282 178.733 176.300 0.252 0.000 1.098 325 M CA 1.162 56.554 55.300 0.155 0.000 1.149 325 M CB -0.396 32.311 32.600 0.179 0.000 1.369 325 M HN 0.368 nan 8.290 nan 0.000 0.450 326 A N -0.578 122.377 122.820 0.225 0.000 1.898 326 A HA -0.121 4.166 4.320 -0.055 0.000 0.216 326 A C 2.229 179.951 177.584 0.231 0.000 1.181 326 A CA 2.115 54.287 52.037 0.224 0.000 0.620 326 A CB -1.218 17.873 19.000 0.151 0.000 0.819 326 A HN 0.431 nan 8.150 nan 0.000 0.442 327 T N 1.029 115.683 114.554 0.166 0.000 2.607 327 T HA -0.125 4.192 4.350 -0.055 0.000 0.267 327 T C -0.212 174.553 174.700 0.109 0.000 1.049 327 T CA 1.958 64.136 62.100 0.130 0.000 1.162 327 T CB -1.289 67.644 68.868 0.110 0.000 0.863 327 T HN 0.496 nan 8.240 nan 0.000 0.424 328 P HA -0.111 nan 4.420 nan 0.000 0.219 328 P C 0.789 178.070 177.300 -0.032 0.000 1.146 328 P CA 1.434 64.528 63.100 -0.010 0.000 0.808 328 P CB -0.195 31.454 31.700 -0.086 0.000 0.779 329 H N -0.449 118.626 119.070 0.008 0.000 2.353 329 H HA -0.080 4.443 4.556 -0.056 0.000 0.300 329 H C 2.057 177.398 175.328 0.022 0.000 1.090 329 H CA 1.458 57.505 56.048 -0.000 0.000 1.327 329 H CB -0.939 28.806 29.762 -0.027 0.000 1.383 329 H HN -0.103 nan 8.280 nan 0.000 0.508 330 V N -0.187 119.825 119.914 0.163 0.000 2.358 330 V HA -0.233 3.853 4.120 -0.055 0.000 0.246 330 V C 2.269 178.413 176.094 0.083 0.000 1.047 330 V CA 1.922 64.291 62.300 0.115 0.000 1.035 330 V CB -0.525 31.370 31.823 0.120 0.000 0.658 330 V HN 0.399 nan 8.190 nan 0.000 0.452 331 S N 0.870 116.612 115.700 0.071 0.000 2.383 331 S HA -0.166 4.271 4.470 -0.055 0.000 0.229 331 S C 2.082 176.702 174.600 0.034 0.000 1.030 331 S CA 1.494 59.722 58.200 0.048 0.000 1.002 331 S CB -0.757 62.466 63.200 0.038 0.000 0.829 331 S HN 0.705 nan 8.310 nan 0.000 0.467 332 G N 1.147 109.965 108.800 0.031 0.000 2.402 332 G HA2 -0.137 3.790 3.960 -0.055 0.000 0.216 332 G HA3 -0.137 3.790 3.960 -0.055 0.000 0.216 332 G C 1.436 176.370 174.900 0.057 0.000 1.162 332 G CA 0.897 46.017 45.100 0.034 0.000 0.777 332 G HN 0.434 nan 8.290 nan 0.000 0.539 333 V N 0.573 120.526 119.914 0.064 0.000 2.343 333 V HA -0.161 3.926 4.120 -0.055 0.000 0.247 333 V C 3.028 179.149 176.094 0.045 0.000 1.051 333 V CA 1.397 63.733 62.300 0.060 0.000 1.036 333 V CB -0.306 31.551 31.823 0.057 0.000 0.654 333 V HN 0.245 nan 8.190 nan 0.000 0.451 334 V N 0.442 120.378 119.914 0.037 0.000 2.332 334 V HA -0.281 3.806 4.120 -0.055 0.000 0.248 334 V C 2.718 178.826 176.094 0.024 0.000 1.055 334 V CA 2.079 64.392 62.300 0.022 0.000 1.038 334 V CB -1.168 30.669 31.823 0.023 0.000 0.651 334 V HN 0.567 nan 8.190 nan 0.000 0.450 335 A N -0.342 122.494 122.820 0.026 0.000 1.902 335 A HA -0.149 4.138 4.320 -0.055 0.000 0.217 335 A C 2.219 179.828 177.584 0.041 0.000 1.181 335 A CA 1.772 53.820 52.037 0.019 0.000 0.623 335 A CB -0.492 18.512 19.000 0.007 0.000 0.818 335 A HN 0.512 nan 8.150 nan 0.000 0.443 336 L N -0.713 120.546 121.223 0.061 0.000 2.056 336 L HA -0.148 4.159 4.340 -0.055 0.000 0.207 336 L C 2.487 179.407 176.870 0.084 0.000 1.078 336 L CA 1.093 55.983 54.840 0.084 0.000 0.749 336 L CB -0.532 41.589 42.059 0.102 0.000 0.901 336 L HN 0.372 nan 8.230 nan 0.000 0.433 337 I N -0.567 120.043 120.570 0.067 0.000 2.127 337 I HA -0.311 3.826 4.170 -0.055 0.000 0.241 337 I C 2.736 178.918 176.117 0.108 0.000 1.075 337 I CA 1.285 62.627 61.300 0.071 0.000 1.334 337 I CB -0.345 37.667 38.000 0.019 0.000 1.040 337 I HN 0.358 nan 8.210 nan 0.000 0.405 338 Q N 0.454 120.302 119.800 0.079 0.000 2.167 338 Q HA -0.109 4.198 4.340 -0.055 0.000 0.202 338 Q C 2.414 178.517 176.000 0.172 0.000 0.970 338 Q CA 1.640 57.510 55.803 0.112 0.000 0.855 338 Q CB -0.380 28.387 28.738 0.049 0.000 0.911 338 Q HN 0.582 nan 8.270 nan 0.000 0.438 339 A N 1.216 124.108 122.820 0.119 0.000 1.873 339 A HA -0.046 4.241 4.320 -0.055 0.000 0.215 339 A C 2.351 180.031 177.584 0.160 0.000 1.186 339 A CA 1.817 53.925 52.037 0.119 0.000 0.616 339 A CB -0.675 18.367 19.000 0.071 0.000 0.823 339 A HN 0.352 nan 8.150 nan 0.000 0.442 340 A N -1.835 121.073 122.820 0.147 0.000 1.933 340 A HA -0.106 4.181 4.320 -0.055 0.000 0.218 340 A C 2.153 179.829 177.584 0.152 0.000 1.175 340 A CA 1.652 53.764 52.037 0.124 0.000 0.628 340 A CB -0.765 18.304 19.000 0.114 0.000 0.814 340 A HN 0.651 nan 8.150 nan 0.000 0.444 341 Y N -1.771 118.596 120.300 0.113 0.000 2.200 341 Y HA -0.205 4.318 4.550 -0.045 0.000 0.290 341 Y C 2.245 178.255 175.900 0.185 0.000 1.137 341 Y CA 2.003 60.214 58.100 0.184 0.000 1.163 341 Y CB -0.446 38.131 38.460 0.195 0.000 0.988 341 Y HN 0.440 nan 8.280 nan 0.000 0.518 342 Y N 0.736 121.156 120.300 0.200 0.000 2.200 342 Y HA -0.278 4.236 4.550 -0.060 0.000 0.290 342 Y C 2.714 178.616 175.900 0.003 0.000 1.137 342 Y CA 2.112 60.274 58.100 0.103 0.000 1.163 342 Y CB -0.511 38.003 38.460 0.091 0.000 0.988 342 Y HN 0.259 nan 8.280 nan 0.000 0.518 343 Q N 0.394 120.279 119.800 0.141 0.000 2.096 343 Q HA -0.275 4.032 4.340 -0.055 0.000 0.204 343 Q C 2.278 178.182 176.000 -0.160 0.000 0.982 343 Q CA 2.198 58.013 55.803 0.020 0.000 0.850 343 Q CB -0.162 28.596 28.738 0.034 0.000 0.901 343 Q HN 0.466 nan 8.270 nan 0.000 0.422 344 K N -1.150 119.075 120.400 -0.291 0.000 2.098 344 K HA -0.090 4.197 4.320 -0.055 0.000 0.203 344 K C 0.985 177.172 176.600 -0.689 0.000 1.051 344 K CA 1.062 57.004 56.287 -0.576 0.000 0.957 344 K CB 0.141 32.098 32.500 -0.905 0.000 0.738 344 K HN 0.291 nan 8.250 nan 0.000 0.447 345 Y N -1.000 119.084 120.300 -0.359 0.000 2.445 345 Y HA 0.257 4.796 4.550 -0.018 0.000 0.247 345 Y C 1.043 176.714 175.900 -0.383 0.000 1.129 345 Y CA -0.019 57.851 58.100 -0.382 0.000 1.251 345 Y CB 1.368 39.499 38.460 -0.547 0.000 1.176 345 Y HN 0.277 nan 8.280 nan 0.000 0.522 346 G N 1.785 110.302 108.800 -0.472 0.000 2.203 346 G HA2 -0.320 3.607 3.960 -0.055 0.000 0.263 346 G HA3 -0.320 3.607 3.960 -0.055 0.000 0.263 346 G C 0.063 174.620 174.900 -0.572 0.000 1.012 346 G CA 0.947 45.527 45.100 -0.867 0.000 0.749 346 G HN 0.496 nan 8.290 nan 0.000 0.512 347 K N -1.132 119.149 120.400 -0.198 0.000 2.499 347 K HA 0.820 5.107 4.320 -0.055 0.000 0.277 347 K C 0.111 176.984 176.600 0.456 0.000 1.025 347 K CA -1.086 55.315 56.287 0.190 0.000 0.900 347 K CB 1.700 34.290 32.500 0.151 0.000 1.494 347 K HN 0.621 nan 8.250 nan 0.000 0.442 348 I N -1.611 119.187 120.570 0.380 0.000 2.982 348 I HA 0.473 4.610 4.170 -0.055 0.000 0.312 348 I C -0.686 175.478 176.117 0.077 0.000 1.041 348 I CA -1.519 59.958 61.300 0.296 0.000 1.053 348 I CB 1.212 39.306 38.000 0.157 0.000 1.248 348 I HN 0.446 nan 8.210 nan 0.000 0.471 349 L N 2.592 123.684 121.223 -0.219 0.000 2.395 349 L HA 0.442 4.749 4.340 -0.055 0.000 0.269 349 L C -2.060 174.699 176.870 -0.185 0.000 1.133 349 L CA -1.537 53.081 54.840 -0.370 0.000 0.812 349 L CB 0.387 42.107 42.059 -0.566 0.000 1.125 349 L HN 0.444 nan 8.230 nan 0.000 0.452 350 P HA -0.026 nan 4.420 nan 0.000 0.268 350 P C 0.735 177.953 177.300 -0.137 0.000 1.208 350 P CA -0.275 62.745 63.100 -0.134 0.000 0.777 350 P CB 0.582 32.219 31.700 -0.105 0.000 0.875 351 V N 1.055 120.875 119.914 -0.158 0.000 2.307 351 V HA -0.014 4.073 4.120 -0.055 0.000 0.245 351 V C 1.394 177.487 176.094 -0.000 0.000 1.045 351 V CA 2.207 64.450 62.300 -0.095 0.000 1.024 351 V CB -1.817 29.908 31.823 -0.165 0.000 0.651 351 V HN 1.095 nan 8.190 nan 0.000 0.449 352 G N 0.358 109.183 108.800 0.041 0.000 2.725 352 G HA2 -0.103 3.824 3.960 -0.055 0.000 0.220 352 G HA3 -0.103 3.824 3.960 -0.055 0.000 0.220 352 G C -0.088 174.950 174.900 0.229 0.000 1.357 352 G CA -0.049 45.111 45.100 0.100 0.000 0.866 352 G HN 1.019 nan 8.290 nan 0.000 0.548 353 T N -3.216 111.453 114.554 0.191 0.000 2.907 353 T HA 0.618 4.935 4.350 -0.055 0.000 0.290 353 T C 0.988 175.880 174.700 0.321 0.000 1.066 353 T CA 0.472 62.717 62.100 0.242 0.000 1.012 353 T CB 1.843 70.826 68.868 0.192 0.000 1.184 353 T HN 1.556 nan 8.240 nan 0.000 0.522 354 F N 1.144 121.208 119.950 0.190 0.000 2.120 354 F HA -0.093 4.402 4.527 -0.054 0.000 0.300 354 F C 1.705 177.608 175.800 0.173 0.000 1.095 354 F CA 1.841 59.965 58.000 0.205 0.000 1.249 354 F CB -0.258 38.785 39.000 0.071 0.000 0.995 354 F HN 0.590 nan 8.300 nan 0.000 0.480 355 D N -0.060 120.436 120.400 0.159 0.000 2.347 355 D HA -0.088 4.519 4.640 -0.055 0.000 0.215 355 D C 0.287 176.615 176.300 0.047 0.000 0.976 355 D CA 0.461 54.490 54.000 0.048 0.000 0.884 355 D CB -0.569 40.295 40.800 0.107 0.000 0.915 355 D HN 0.286 nan 8.370 nan 0.000 0.526 356 D N 0.775 121.237 120.400 0.104 0.000 2.458 356 D HA -0.005 4.602 4.640 -0.055 0.000 0.243 356 D C 1.026 177.360 176.300 0.056 0.000 1.146 356 D CA 0.122 54.165 54.000 0.072 0.000 0.877 356 D CB 0.593 41.418 40.800 0.041 0.000 1.176 356 D HN 0.191 nan 8.370 nan 0.000 0.461 357 I N 0.204 120.778 120.570 0.007 0.000 3.376 357 I HA 0.197 4.334 4.170 -0.055 0.000 0.326 357 I C 0.099 176.201 176.117 -0.024 0.000 1.538 357 I CA -0.683 60.605 61.300 -0.019 0.000 0.989 357 I CB 0.221 38.224 38.000 0.005 0.000 1.413 357 I HN 0.088 nan 8.210 nan 0.000 0.547 358 S N 0.260 115.940 115.700 -0.034 0.000 2.745 358 S HA 0.482 4.919 4.470 -0.055 0.000 0.292 358 S C 0.538 175.105 174.600 -0.055 0.000 1.133 358 S CA -0.730 57.450 58.200 -0.034 0.000 0.998 358 S CB 1.929 65.114 63.200 -0.025 0.000 1.087 358 S HN 0.302 nan 8.310 nan 0.000 0.551 359 K N 0.328 120.704 120.400 -0.041 0.000 2.437 359 K HA 0.213 4.500 4.320 -0.055 0.000 0.198 359 K C 0.152 176.715 176.600 -0.061 0.000 1.024 359 K CA -0.084 56.176 56.287 -0.044 0.000 1.148 359 K CB -0.164 32.328 32.500 -0.013 0.000 0.860 359 K HN 0.452 nan 8.250 nan 0.000 0.515 360 N N 0.502 119.160 118.700 -0.070 0.000 2.230 360 N HA 0.018 4.725 4.740 -0.055 0.000 0.202 360 N C -0.407 175.028 175.510 -0.126 0.000 1.119 360 N CA 0.371 53.371 53.050 -0.084 0.000 0.851 360 N CB 1.284 39.739 38.487 -0.053 0.000 0.990 360 N HN -0.075 nan 8.380 nan 0.000 0.497 361 T N -0.764 113.704 114.554 -0.142 0.000 2.932 361 T HA 0.200 4.516 4.350 -0.055 0.000 0.318 361 T C 1.297 175.892 174.700 -0.175 0.000 1.265 361 T CA -0.523 61.489 62.100 -0.146 0.000 1.036 361 T CB 2.354 71.165 68.868 -0.094 0.000 1.209 361 T HN -0.357 nan 8.240 nan 0.000 0.484 362 V N 3.038 122.850 119.914 -0.168 0.000 2.287 362 V HA -0.182 3.905 4.120 -0.055 0.000 0.248 362 V C 2.538 178.511 176.094 -0.203 0.000 1.053 362 V CA 1.880 64.085 62.300 -0.158 0.000 1.027 362 V CB -0.472 31.286 31.823 -0.109 0.000 0.646 362 V HN 0.711 nan 8.190 nan 0.000 0.447 363 R N -0.071 120.296 120.500 -0.222 0.000 2.092 363 R HA -0.047 4.260 4.340 -0.055 0.000 0.231 363 R C 2.476 178.261 176.300 -0.859 0.000 1.119 363 R CA 1.230 57.061 56.100 -0.448 0.000 0.970 363 R CB -0.799 29.381 30.300 -0.199 0.000 0.864 363 R HN 0.601 nan 8.270 nan 0.000 0.440 364 G N 1.344 109.881 108.800 -0.439 0.000 2.459 364 G HA2 -0.257 3.670 3.960 -0.055 0.000 0.217 364 G HA3 -0.257 3.670 3.960 -0.055 0.000 0.217 364 G C 1.424 176.143 174.900 -0.301 0.000 1.183 364 G CA 0.785 45.693 45.100 -0.320 0.000 0.776 364 G HN 0.158 nan 8.290 nan 0.000 0.552 365 I N 0.458 120.887 120.570 -0.236 0.000 2.163 365 I HA -0.185 3.952 4.170 -0.055 0.000 0.243 365 I C 2.775 178.791 176.117 -0.168 0.000 1.085 365 I CA 0.778 61.982 61.300 -0.161 0.000 1.347 365 I CB -0.246 37.684 38.000 -0.117 0.000 1.044 365 I HN 0.134 nan 8.210 nan 0.000 0.408 366 L N -0.235 120.845 121.223 -0.237 0.000 2.042 366 L HA -0.275 4.032 4.340 -0.055 0.000 0.210 366 L C 2.760 179.563 176.870 -0.111 0.000 1.076 366 L CA 1.320 56.062 54.840 -0.162 0.000 0.749 366 L CB -0.992 40.974 42.059 -0.156 0.000 0.893 366 L HN 0.384 nan 8.230 nan 0.000 0.432 367 H N -0.107 118.809 119.070 -0.256 0.000 2.363 367 H HA -0.080 4.447 4.556 -0.049 0.000 0.301 367 H C 2.216 177.389 175.328 -0.258 0.000 1.074 367 H CA 1.715 57.471 56.048 -0.486 0.000 1.354 367 H CB -0.387 28.714 29.762 -1.103 0.000 1.397 367 H HN 0.492 nan 8.280 nan 0.000 0.516 368 I N -0.134 120.395 120.570 -0.069 0.000 2.761 368 I HA -0.039 4.098 4.170 -0.055 0.000 0.261 368 I C 1.777 177.891 176.117 -0.005 0.000 1.198 368 I CA 1.600 62.885 61.300 -0.025 0.000 1.482 368 I CB -0.240 37.741 38.000 -0.031 0.000 1.100 368 I HN 0.102 nan 8.210 nan 0.000 0.445 369 T N -1.145 113.401 114.554 -0.014 0.000 3.040 369 T HA 0.493 4.810 4.350 -0.055 0.000 0.250 369 T C 1.014 175.721 174.700 0.011 0.000 1.058 369 T CA 0.158 62.256 62.100 -0.003 0.000 0.988 369 T CB -0.215 68.646 68.868 -0.011 0.000 0.993 369 T HN 0.360 nan 8.240 nan 0.000 0.519 370 A N 1.979 124.817 122.820 0.031 0.000 2.498 370 A HA 0.304 4.591 4.320 -0.055 0.000 0.239 370 A C 0.293 177.895 177.584 0.030 0.000 1.068 370 A CA -0.302 51.765 52.037 0.050 0.000 0.766 370 A CB -0.179 18.887 19.000 0.111 0.000 1.003 370 A HN 0.377 nan 8.150 nan 0.000 0.497 371 D N 1.406 121.809 120.400 0.006 0.000 2.342 371 D HA 0.125 4.731 4.640 -0.055 0.000 0.260 371 D C -0.577 175.685 176.300 -0.063 0.000 1.278 371 D CA 0.017 53.999 54.000 -0.030 0.000 0.910 371 D CB 0.494 41.268 40.800 -0.044 0.000 1.079 371 D HN 0.442 nan 8.370 nan 0.000 0.496 372 D N 4.639 125.008 120.400 -0.051 0.000 2.416 372 D HA 0.084 4.691 4.640 -0.055 0.000 0.240 372 D C 0.036 176.237 176.300 -0.166 0.000 1.250 372 D CA -0.187 53.772 54.000 -0.068 0.000 0.967 372 D CB -0.079 40.716 40.800 -0.009 0.000 1.059 372 D HN 0.381 nan 8.370 nan 0.000 0.512 373 L N 2.428 123.445 121.223 -0.343 0.000 2.469 373 L HA 0.586 4.893 4.340 -0.055 0.000 0.253 373 L C 1.798 178.421 176.870 -0.412 0.000 1.143 373 L CA -0.446 54.054 54.840 -0.567 0.000 0.804 373 L CB 0.335 41.688 42.059 -1.178 0.000 1.214 373 L HN 0.588 nan 8.230 nan 0.000 0.476 374 G N 0.551 109.183 108.800 -0.280 0.000 2.575 374 G HA2 -0.229 3.698 3.960 -0.055 0.000 0.267 374 G HA3 -0.229 3.698 3.960 -0.055 0.000 0.267 374 G C -2.528 172.366 174.900 -0.009 0.000 1.264 374 G CA -0.777 44.339 45.100 0.028 0.000 0.935 374 G HN 0.492 nan 8.290 nan 0.000 0.568 375 P HA 0.325 nan 4.420 nan 0.000 0.267 375 P C 0.532 177.830 177.300 -0.003 0.000 1.200 375 P CA 0.406 63.508 63.100 0.003 0.000 0.772 375 P CB 0.187 31.892 31.700 0.007 0.000 0.855 376 T N 2.494 117.050 114.554 0.003 0.000 2.891 376 T HA 0.330 4.646 4.350 -0.055 0.000 0.296 376 T C 0.735 175.453 174.700 0.031 0.000 1.025 376 T CA 1.452 63.559 62.100 0.012 0.000 1.149 376 T CB -0.629 68.249 68.868 0.017 0.000 1.007 376 T HN 0.898 nan 8.240 nan 0.000 0.528 377 G N 2.663 111.489 108.800 0.043 0.000 2.698 377 G HA2 -0.192 3.735 3.960 -0.055 0.000 0.225 377 G HA3 -0.192 3.735 3.960 -0.055 0.000 0.225 377 G C -0.500 174.438 174.900 0.063 0.000 1.345 377 G CA -0.421 44.729 45.100 0.083 0.000 0.871 377 G HN 0.960 nan 8.290 nan 0.000 0.540 378 W N 2.032 123.235 121.300 -0.161 0.000 2.295 378 W HA 0.443 5.069 4.660 -0.056 0.000 0.335 378 W C 0.691 177.127 176.519 -0.139 0.000 1.351 378 W CA 1.111 58.267 57.345 -0.315 0.000 1.273 378 W CB 0.229 29.273 29.460 -0.693 0.000 1.214 378 W HN 0.903 nan 8.180 nan 0.000 0.563 379 D N 2.782 122.694 120.400 -0.813 0.000 2.581 379 D HA 0.520 5.127 4.640 -0.055 0.000 0.232 379 D C 0.288 175.819 176.300 -1.282 0.000 1.143 379 D CA -0.427 53.161 54.000 -0.686 0.000 0.881 379 D CB 1.423 42.071 40.800 -0.253 0.000 1.500 379 D HN 0.336 nan 8.370 nan 0.000 0.458 380 A N 0.493 122.872 122.820 -0.736 0.000 2.172 380 A HA -0.100 4.187 4.320 -0.055 0.000 0.216 380 A C 1.197 178.523 177.584 -0.429 0.000 1.154 380 A CA 1.216 52.933 52.037 -0.533 0.000 0.701 380 A CB -0.523 18.394 19.000 -0.139 0.000 0.789 380 A HN 0.593 nan 8.150 nan 0.000 0.465 381 D N -1.593 118.534 120.400 -0.455 0.000 2.214 381 D HA 0.012 4.619 4.640 -0.055 0.000 0.217 381 D C 1.073 177.036 176.300 -0.561 0.000 0.973 381 D CA 1.234 54.921 54.000 -0.521 0.000 0.880 381 D CB -0.233 40.165 40.800 -0.670 0.000 1.031 381 D HN 0.602 nan 8.370 nan 0.000 0.468 382 Y N 0.388 120.499 120.300 -0.315 0.000 2.462 382 Y HA 0.299 4.815 4.550 -0.056 0.000 0.261 382 Y C 1.725 177.466 175.900 -0.265 0.000 1.146 382 Y CA 0.099 58.061 58.100 -0.229 0.000 1.283 382 Y CB 0.621 38.973 38.460 -0.179 0.000 1.090 382 Y HN 0.016 nan 8.280 nan 0.000 0.526 383 G N 0.633 109.171 108.800 -0.436 0.000 2.574 383 G HA2 -0.407 3.520 3.960 -0.055 0.000 0.286 383 G HA3 -0.407 3.520 3.960 -0.055 0.000 0.286 383 G C 0.477 175.070 174.900 -0.512 0.000 1.212 383 G CA 0.658 45.395 45.100 -0.604 0.000 0.979 383 G HN 0.351 nan 8.290 nan 0.000 0.557 384 Y N 2.151 122.454 120.300 0.005 0.000 2.497 384 Y HA 0.328 4.851 4.550 -0.045 0.000 0.292 384 Y C 2.090 178.001 175.900 0.017 0.000 1.137 384 Y CA 2.225 60.361 58.100 0.060 0.000 1.285 384 Y CB -0.111 38.401 38.460 0.087 0.000 0.991 384 Y HN 1.564 nan 8.280 nan 0.000 0.556 385 G N -0.984 107.913 108.800 0.161 0.000 2.315 385 G HA2 0.001 3.928 3.960 -0.055 0.000 0.296 385 G HA3 0.001 3.928 3.960 -0.055 0.000 0.296 385 G C -1.708 173.250 174.900 0.096 0.000 1.289 385 G CA -0.868 44.278 45.100 0.077 0.000 0.996 385 G HN -0.170 nan 8.290 nan 0.000 0.487 386 V N 1.456 121.392 119.914 0.036 0.000 2.488 386 V HA 0.458 4.545 4.120 -0.055 0.000 0.277 386 V C 1.439 177.561 176.094 0.047 0.000 1.046 386 V CA 0.056 62.385 62.300 0.048 0.000 0.986 386 V CB 0.832 32.667 31.823 0.020 0.000 0.989 386 V HN 1.558 nan 8.190 nan 0.000 0.475 387 V N 4.110 124.060 119.914 0.060 0.000 2.788 387 V HA 0.369 4.456 4.120 -0.055 0.000 0.307 387 V C 0.137 176.248 176.094 0.028 0.000 1.069 387 V CA -0.328 62.003 62.300 0.052 0.000 1.173 387 V CB -0.000 31.862 31.823 0.065 0.000 0.925 387 V HN 0.910 nan 8.190 nan 0.000 0.492 388 R N 3.217 123.728 120.500 0.019 0.000 2.468 388 R HA 0.669 4.975 4.340 -0.055 0.000 0.302 388 R C 0.794 177.094 176.300 0.000 0.000 1.041 388 R CA 0.150 56.252 56.100 0.004 0.000 0.899 388 R CB 1.624 31.922 30.300 -0.004 0.000 1.167 388 R HN 0.910 nan 8.270 nan 0.000 0.483 389 A N 2.558 125.377 122.820 -0.002 0.000 1.877 389 A HA -0.142 4.145 4.320 -0.055 0.000 0.216 389 A C 2.136 179.712 177.584 -0.013 0.000 1.186 389 A CA 1.932 53.969 52.037 0.001 0.000 0.620 389 A CB -0.508 18.495 19.000 0.004 0.000 0.822 389 A HN 0.762 nan 8.150 nan 0.000 0.443 390 A N -0.199 122.597 122.820 -0.039 0.000 1.892 390 A HA -0.134 4.153 4.320 -0.055 0.000 0.218 390 A C 2.201 179.774 177.584 -0.018 0.000 1.188 390 A CA 1.739 53.751 52.037 -0.042 0.000 0.631 390 A CB -0.650 18.311 19.000 -0.064 0.000 0.822 390 A HN 0.489 nan 8.150 nan 0.000 0.447 391 L N -1.259 119.955 121.223 -0.014 0.000 2.072 391 L HA -0.116 4.190 4.340 -0.055 0.000 0.205 391 L C 3.137 180.008 176.870 0.001 0.000 1.079 391 L CA 0.897 55.733 54.840 -0.006 0.000 0.752 391 L CB -0.722 41.332 42.059 -0.007 0.000 0.906 391 L HN 0.455 nan 8.230 nan 0.000 0.436 392 A N 0.073 122.893 122.820 -0.000 0.000 1.883 392 A HA -0.184 4.103 4.320 -0.055 0.000 0.217 392 A C 2.342 179.938 177.584 0.020 0.000 1.186 392 A CA 2.029 54.066 52.037 0.000 0.000 0.624 392 A CB -0.905 18.093 19.000 -0.003 0.000 0.822 392 A HN 0.194 nan 8.150 nan 0.000 0.444 393 V N 0.047 119.978 119.914 0.029 0.000 2.343 393 V HA -0.258 3.829 4.120 -0.055 0.000 0.247 393 V C 2.756 178.887 176.094 0.062 0.000 1.051 393 V CA 2.036 64.368 62.300 0.054 0.000 1.036 393 V CB -0.741 31.111 31.823 0.049 0.000 0.654 393 V HN 0.556 nan 8.190 nan 0.000 0.451 394 Q N -0.024 119.798 119.800 0.038 0.000 2.096 394 Q HA -0.170 4.137 4.340 -0.055 0.000 0.204 394 Q C 2.444 178.475 176.000 0.051 0.000 0.982 394 Q CA 2.005 57.830 55.803 0.038 0.000 0.850 394 Q CB -0.783 27.966 28.738 0.018 0.000 0.901 394 Q HN 0.653 nan 8.270 nan 0.000 0.422 395 A N 1.098 123.943 122.820 0.041 0.000 1.902 395 A HA -0.080 4.207 4.320 -0.055 0.000 0.217 395 A C 2.354 179.985 177.584 0.077 0.000 1.181 395 A CA 1.947 54.008 52.037 0.041 0.000 0.623 395 A CB -0.683 18.323 19.000 0.011 0.000 0.818 395 A HN 0.370 nan 8.150 nan 0.000 0.443 396 A N -0.404 122.477 122.820 0.101 0.000 1.902 396 A HA -0.005 4.282 4.320 -0.055 0.000 0.217 396 A C 2.040 179.843 177.584 0.366 0.000 1.181 396 A CA 1.521 53.680 52.037 0.203 0.000 0.623 396 A CB -0.485 18.634 19.000 0.197 0.000 0.818 396 A HN 0.475 nan 8.150 nan 0.000 0.443 397 L N -0.821 120.550 121.223 0.246 0.000 2.509 397 L HA 0.154 4.461 4.340 -0.055 0.000 0.222 397 L C 1.720 178.695 176.870 0.176 0.000 1.123 397 L CA -0.067 54.903 54.840 0.215 0.000 0.856 397 L CB -0.590 41.519 42.059 0.083 0.000 0.985 397 L HN 0.430 nan 8.230 nan 0.000 0.456 398 G N 0.000 108.883 108.800 0.138 0.000 5.446 398 G HA2 0.000 3.927 3.960 -0.055 0.000 0.244 398 G HA3 0.000 3.927 3.960 -0.055 0.000 0.244 398 G CA 0.000 45.157 45.100 0.094 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925