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 3iq0_1_A DATA FIRST_RESID -1 DATA SEQUENCE SXXXKVFTIG EILVEIXASK IGQPFDQPGI WNGPYPSGAP AIFIDQVTRL DATA SEQUENCE GVPCGIISCV GNDGFGDINI HRLAADGVDI RGISVLPLEA TGSAFVTYHN DATA SEQUENCE XXXRDFIFNI KNAACGKLSA QHVDENILKD CTHFHIXGSS LFSFHXVDAV DATA SEQUENCE KKAVTIVKAN GGVISFDPNI RKEXLDIPEX RDALHFVLEL TDIYXPSEGE DATA SEQUENCE VLLLSPHSTP ERAIAGFLEE GVKEVIVKRG NQGASYYSAN EQFHVESYPV DATA SEQUENCE EEVDPTGAGD CFGGAWIACR QLGFDAHRAL QYANACGALA VTRRGPXEGT DATA SEQUENCE SRLXEIETFI QRH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.640 174.600 0.066 0.000 1.055 -1 S CA 0.000 58.246 58.200 0.078 0.000 1.107 -1 S CB 0.000 63.229 63.200 0.048 0.000 0.593 4 V N 4.361 124.317 119.914 0.069 0.000 2.407 4 V HA 0.534 4.654 4.120 -0.001 0.000 0.278 4 V C -0.662 175.494 176.094 0.104 0.000 1.037 4 V CA -0.263 62.125 62.300 0.148 0.000 0.900 4 V CB 0.688 32.540 31.823 0.048 0.000 0.983 4 V HN 0.536 nan 8.190 nan 0.000 0.459 5 F N 2.461 122.530 119.950 0.198 0.000 2.577 5 F HA 0.713 5.239 4.527 -0.001 0.000 0.318 5 F C 0.394 176.090 175.800 -0.173 0.000 1.065 5 F CA -0.144 57.938 58.000 0.138 0.000 0.929 5 F CB 2.521 41.734 39.000 0.355 0.000 1.237 5 F HN 0.484 nan 8.300 nan 0.000 0.468 6 T N 2.888 117.472 114.554 0.051 0.000 2.804 6 T HA 0.779 5.128 4.350 -0.001 0.000 0.290 6 T C -1.731 172.915 174.700 -0.090 0.000 1.099 6 T CA -0.522 61.421 62.100 -0.261 0.000 1.011 6 T CB 1.395 70.253 68.868 -0.016 0.000 1.291 6 T HN 0.605 nan 8.240 nan 0.000 0.523 7 I N -0.266 120.251 120.570 -0.088 0.000 3.004 7 I HA 0.683 4.852 4.170 -0.001 0.000 0.305 7 I C -0.330 175.817 176.117 0.050 0.000 1.312 7 I CA 0.220 61.571 61.300 0.084 0.000 0.992 7 I CB 1.740 39.881 38.000 0.235 0.000 1.282 7 I HN 1.046 nan 8.210 nan 0.000 0.449 8 G N 4.440 113.280 108.800 0.068 0.000 2.302 8 G HA2 0.063 4.022 3.960 -0.001 0.000 0.276 8 G HA3 0.063 4.022 3.960 -0.001 0.000 0.276 8 G C -1.458 173.492 174.900 0.084 0.000 1.316 8 G CA -0.276 44.856 45.100 0.054 0.000 0.988 8 G HN 0.836 nan 8.290 nan 0.000 0.479 9 E N 0.452 120.721 120.200 0.115 0.000 2.360 9 E HA 0.500 4.849 4.350 -0.001 0.000 0.269 9 E C -0.511 176.146 176.600 0.095 0.000 1.022 9 E CA -0.031 56.451 56.400 0.136 0.000 0.887 9 E CB 1.430 31.240 29.700 0.184 0.000 0.990 9 E HN 0.573 nan 8.360 nan 0.000 0.426 10 I N 3.656 124.276 120.570 0.083 0.000 2.533 10 I HA 0.412 4.581 4.170 -0.001 0.000 0.290 10 I C -0.217 175.932 176.117 0.054 0.000 1.056 10 I CA -0.967 60.373 61.300 0.066 0.000 1.057 10 I CB 1.366 39.402 38.000 0.060 0.000 1.240 10 I HN 0.584 nan 8.210 nan 0.000 0.423 11 L N 5.233 126.481 121.223 0.041 0.000 2.654 11 L HA 0.885 5.224 4.340 -0.001 0.000 0.257 11 L C -1.139 175.713 176.870 -0.030 0.000 1.093 11 L CA -1.003 53.846 54.840 0.015 0.000 0.903 11 L CB 1.775 43.852 42.059 0.030 0.000 1.520 11 L HN 0.318 nan 8.230 nan 0.000 0.402 12 V N -2.373 117.464 119.914 -0.129 0.000 2.667 12 V HA 0.682 4.802 4.120 -0.001 0.000 0.308 12 V C -0.637 175.326 176.094 -0.219 0.000 1.048 12 V CA -0.388 61.770 62.300 -0.236 0.000 0.928 12 V CB 1.624 33.094 31.823 -0.587 0.000 1.004 12 V HN 0.920 nan 8.190 nan 0.000 0.444 13 E N 2.625 122.755 120.200 -0.116 0.000 2.195 13 E HA 0.623 4.972 4.350 -0.001 0.000 0.271 13 E C -1.248 175.293 176.600 -0.098 0.000 0.923 13 E CA -0.815 55.558 56.400 -0.046 0.000 0.790 13 E CB 1.778 31.558 29.700 0.133 0.000 1.155 13 E HN 0.697 nan 8.360 nan 0.000 0.402 17 S N 0.048 115.527 115.700 -0.369 0.000 2.461 17 S HA 0.089 4.558 4.470 -0.001 0.000 0.228 17 S C 0.656 175.146 174.600 -0.184 0.000 1.005 17 S CA 1.115 59.198 58.200 -0.195 0.000 0.942 17 S CB -0.130 62.964 63.200 -0.176 0.000 0.776 17 S HN 0.568 nan 8.310 nan 0.000 0.514 18 K N 0.612 120.868 120.400 -0.241 0.000 2.435 18 K HA 0.433 4.753 4.320 -0.001 0.000 0.251 18 K C -1.034 175.453 176.600 -0.189 0.000 0.954 18 K CA -0.827 55.344 56.287 -0.193 0.000 0.820 18 K CB 1.458 33.846 32.500 -0.187 0.000 1.292 18 K HN -0.060 nan 8.250 nan 0.000 0.436 19 I N 1.751 122.230 120.570 -0.153 0.000 2.588 19 I HA 0.025 4.195 4.170 -0.001 0.000 0.283 19 I C 1.494 177.474 176.117 -0.228 0.000 1.119 19 I CA 1.157 62.371 61.300 -0.143 0.000 1.419 19 I CB 0.022 37.961 38.000 -0.102 0.000 1.394 19 I HN 1.076 nan 8.210 nan 0.000 0.562 20 G N 4.855 113.421 108.800 -0.391 0.000 2.253 20 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.251 20 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.251 20 G C 0.548 175.209 174.900 -0.398 0.000 0.998 20 G CA 0.206 44.986 45.100 -0.535 0.000 0.621 20 G HN 0.653 nan 8.290 nan 0.000 0.524 21 Q N 2.213 121.804 119.800 -0.349 0.000 2.262 21 Q HA 0.288 4.628 4.340 -0.001 0.000 0.298 21 Q C -1.583 174.198 176.000 -0.365 0.000 1.083 21 Q CA -0.649 54.947 55.803 -0.344 0.000 0.962 21 Q CB 0.767 29.232 28.738 -0.455 0.000 1.104 21 Q HN 0.430 nan 8.270 nan 0.000 0.376 22 P HA 0.029 nan 4.420 nan 0.000 0.276 22 P C -0.367 176.895 177.300 -0.063 0.000 1.261 22 P CA -0.158 62.842 63.100 -0.167 0.000 0.800 22 P CB 0.515 32.189 31.700 -0.043 0.000 1.066 23 F N 0.107 120.121 119.950 0.107 0.000 2.473 23 F HA -0.013 4.513 4.527 -0.001 0.000 0.294 23 F C 1.609 177.447 175.800 0.063 0.000 1.103 23 F CA 0.959 59.037 58.000 0.129 0.000 1.442 23 F CB -0.602 38.413 39.000 0.026 0.000 1.097 23 F HN 0.251 nan 8.300 nan 0.000 0.547 24 D N -0.318 120.210 120.400 0.214 0.000 2.706 24 D HA 0.059 4.699 4.640 -0.001 0.000 0.236 24 D C -0.169 176.185 176.300 0.090 0.000 1.231 24 D CA 0.196 54.268 54.000 0.120 0.000 0.828 24 D CB -0.287 40.565 40.800 0.087 0.000 1.015 24 D HN 0.144 nan 8.370 nan 0.000 0.484 25 Q N 0.348 120.215 119.800 0.112 0.000 2.340 25 Q HA 0.367 4.707 4.340 -0.001 0.000 0.276 25 Q C -2.795 173.277 176.000 0.121 0.000 1.048 25 Q CA -1.494 54.358 55.803 0.083 0.000 0.832 25 Q CB 2.007 30.771 28.738 0.045 0.000 1.373 25 Q HN 0.049 nan 8.270 nan 0.000 0.409 26 P HA 0.407 nan 4.420 nan 0.000 0.268 26 P C -0.361 177.008 177.300 0.114 0.000 1.205 26 P CA 0.124 63.301 63.100 0.127 0.000 0.771 26 P CB 0.674 32.424 31.700 0.083 0.000 0.858 27 G N 0.723 109.624 108.800 0.168 0.000 2.570 27 G HA2 0.573 4.532 3.960 -0.001 0.000 0.310 27 G HA3 0.573 4.532 3.960 -0.001 0.000 0.310 27 G C -1.668 173.255 174.900 0.038 0.000 1.266 27 G CA -0.703 44.413 45.100 0.027 0.000 0.825 27 G HN 0.414 nan 8.290 nan 0.000 0.483 28 I N -0.052 120.418 120.570 -0.167 0.000 2.404 28 I HA 0.551 4.720 4.170 -0.001 0.000 0.293 28 I C -1.136 174.803 176.117 -0.297 0.000 0.992 28 I CA -0.507 60.742 61.300 -0.085 0.000 1.149 28 I CB 1.873 39.835 38.000 -0.064 0.000 1.315 28 I HN 0.438 nan 8.210 nan 0.000 0.446 29 W N 3.696 125.040 121.300 0.073 0.000 2.864 29 W HA 0.470 5.129 4.660 -0.001 0.000 0.343 29 W C -0.618 175.937 176.519 0.059 0.000 1.109 29 W CA -0.446 56.952 57.345 0.089 0.000 1.192 29 W CB 1.209 30.755 29.460 0.143 0.000 1.426 29 W HN 0.305 nan 8.180 nan 0.000 0.529 30 N N 0.710 119.589 118.700 0.300 0.000 2.321 30 N HA 0.801 5.540 4.740 -0.001 0.000 0.299 30 N C -0.140 175.393 175.510 0.038 0.000 1.048 30 N CA -0.471 52.685 53.050 0.175 0.000 0.836 30 N CB 2.112 40.753 38.487 0.257 0.000 1.269 30 N HN 0.706 nan 8.380 nan 0.000 0.486 31 G N 1.001 109.618 108.800 -0.305 0.000 2.357 31 G HA2 0.038 3.997 3.960 -0.001 0.000 0.289 31 G HA3 0.038 3.997 3.960 -0.001 0.000 0.289 31 G C -3.010 171.656 174.900 -0.390 0.000 1.302 31 G CA -0.930 43.778 45.100 -0.655 0.000 0.936 31 G HN 0.454 nan 8.290 nan 0.000 0.513 32 P HA 0.613 nan 4.420 nan 0.000 0.276 32 P C -1.639 175.361 177.300 -0.501 0.000 1.244 32 P CA -0.099 62.713 63.100 -0.481 0.000 0.801 32 P CB 0.837 32.168 31.700 -0.614 0.000 1.006 33 Y N -0.296 119.929 120.300 -0.125 0.000 2.409 33 Y HA 0.380 4.929 4.550 -0.001 0.000 0.343 33 Y C -2.047 173.816 175.900 -0.061 0.000 0.973 33 Y CA -2.658 55.409 58.100 -0.055 0.000 1.064 33 Y CB 1.410 39.860 38.460 -0.016 0.000 1.207 33 Y HN 0.264 nan 8.280 nan 0.000 0.452 34 P HA 0.145 nan 4.420 nan 0.000 0.266 34 P C -0.402 176.947 177.300 0.081 0.000 1.195 34 P CA 0.372 63.515 63.100 0.071 0.000 0.768 34 P CB 0.957 32.700 31.700 0.072 0.000 0.838 35 S N 1.181 116.917 115.700 0.060 0.000 2.703 35 S HA 0.783 5.252 4.470 -0.001 0.000 0.273 35 S C -1.290 173.352 174.600 0.070 0.000 1.178 35 S CA 0.134 58.378 58.200 0.074 0.000 0.838 35 S CB 1.088 64.341 63.200 0.088 0.000 1.178 35 S HN 0.808 nan 8.310 nan 0.000 0.494 36 G N 0.403 109.251 108.800 0.079 0.000 3.226 36 G HA2 0.454 4.413 3.960 -0.001 0.000 0.685 36 G HA3 0.454 4.413 3.960 -0.001 0.000 0.685 36 G C 0.573 175.524 174.900 0.085 0.000 1.207 36 G CA 0.096 45.240 45.100 0.073 0.000 0.877 36 G HN 1.481 nan 8.290 nan 0.000 0.585 37 A N 3.538 126.405 122.820 0.078 0.000 1.903 37 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 37 A C 0.689 178.355 177.584 0.138 0.000 1.191 37 A CA 2.894 54.991 52.037 0.099 0.000 0.638 37 A CB -1.103 17.942 19.000 0.074 0.000 0.823 37 A HN 0.591 nan 8.150 nan 0.000 0.451 38 P HA -0.091 nan 4.420 nan 0.000 0.217 38 P C 1.716 179.129 177.300 0.189 0.000 1.150 38 P CA 1.872 65.054 63.100 0.138 0.000 0.832 38 P CB -0.118 31.635 31.700 0.088 0.000 0.787 39 A N -0.762 122.138 122.820 0.134 0.000 1.930 39 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 39 A C 2.180 179.825 177.584 0.103 0.000 1.175 39 A CA 1.312 53.415 52.037 0.109 0.000 0.627 39 A CB -1.552 17.497 19.000 0.082 0.000 0.815 39 A HN 0.103 nan 8.150 nan 0.000 0.443 40 I N -1.771 118.868 120.570 0.115 0.000 2.202 40 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 40 I C 2.372 178.545 176.117 0.094 0.000 1.091 40 I CA 1.604 62.959 61.300 0.091 0.000 1.368 40 I CB -0.431 37.627 38.000 0.098 0.000 1.058 40 I HN 0.469 nan 8.210 nan 0.000 0.410 41 F N 1.652 121.600 119.950 -0.002 0.000 2.069 41 F HA -0.280 4.246 4.527 -0.001 0.000 0.298 41 F C 2.257 178.017 175.800 -0.066 0.000 1.113 41 F CA 1.755 59.730 58.000 -0.042 0.000 1.214 41 F CB -0.273 38.693 39.000 -0.057 0.000 0.978 41 F HN -0.092 nan 8.300 nan 0.000 0.474 42 I N 0.900 121.530 120.570 0.100 0.000 2.614 42 I HA -0.223 3.946 4.170 -0.001 0.000 0.258 42 I C 1.839 177.874 176.117 -0.136 0.000 1.189 42 I CA 1.581 62.845 61.300 -0.059 0.000 1.462 42 I CB -0.764 37.288 38.000 0.087 0.000 1.092 42 I HN 0.283 nan 8.210 nan 0.000 0.442 43 D N -0.741 119.611 120.400 -0.081 0.000 2.149 43 D HA -0.241 4.398 4.640 -0.001 0.000 0.201 43 D C 2.132 178.352 176.300 -0.133 0.000 0.972 43 D CA 0.887 54.839 54.000 -0.079 0.000 0.835 43 D CB 0.018 40.799 40.800 -0.031 0.000 0.966 43 D HN 0.221 nan 8.370 nan 0.000 0.476 44 Q N -0.059 119.633 119.800 -0.181 0.000 2.119 44 Q HA -0.054 4.285 4.340 -0.001 0.000 0.201 44 Q C 1.949 177.782 176.000 -0.278 0.000 0.972 44 Q CA 1.097 56.774 55.803 -0.210 0.000 0.847 44 Q CB -0.360 28.247 28.738 -0.218 0.000 0.903 44 Q HN 0.234 nan 8.270 nan 0.000 0.433 45 V N -0.288 119.390 119.914 -0.395 0.000 2.295 45 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 45 V C 2.300 178.247 176.094 -0.246 0.000 1.049 45 V CA 2.159 64.230 62.300 -0.382 0.000 1.024 45 V CB -1.008 30.538 31.823 -0.461 0.000 0.648 45 V HN 0.490 nan 8.190 nan 0.000 0.447 46 T N -0.520 113.916 114.554 -0.198 0.000 2.821 46 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 46 T C 1.960 176.590 174.700 -0.118 0.000 1.046 46 T CA 1.154 63.169 62.100 -0.142 0.000 1.139 46 T CB -0.200 68.601 68.868 -0.112 0.000 0.871 46 T HN 0.426 nan 8.240 nan 0.000 0.454 47 R N 0.369 120.799 120.500 -0.118 0.000 2.285 47 R HA 0.120 4.459 4.340 -0.001 0.000 0.213 47 R C 1.684 177.926 176.300 -0.097 0.000 1.068 47 R CA 0.651 56.695 56.100 -0.094 0.000 1.004 47 R CB -0.189 30.059 30.300 -0.087 0.000 0.873 47 R HN 0.416 nan 8.270 nan 0.000 0.467 48 L N -0.290 120.857 121.223 -0.126 0.000 2.628 48 L HA 0.223 4.563 4.340 -0.001 0.000 0.229 48 L C 0.856 177.658 176.870 -0.115 0.000 1.137 48 L CA 0.105 54.871 54.840 -0.124 0.000 0.909 48 L CB 0.378 42.333 42.059 -0.174 0.000 1.137 48 L HN 0.344 nan 8.230 nan 0.000 0.470 49 G N 0.626 109.364 108.800 -0.103 0.000 2.147 49 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.244 49 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.244 49 G C -0.044 174.796 174.900 -0.100 0.000 1.005 49 G CA -0.001 45.047 45.100 -0.086 0.000 0.713 49 G HN 0.129 nan 8.290 nan 0.000 0.515 50 V N 2.330 122.166 119.914 -0.130 0.000 2.398 50 V HA 0.529 4.648 4.120 -0.001 0.000 0.286 50 V C -1.380 174.639 176.094 -0.125 0.000 1.026 50 V CA -1.685 60.533 62.300 -0.136 0.000 0.868 50 V CB 1.891 33.605 31.823 -0.182 0.000 0.982 50 V HN 0.228 nan 8.190 nan 0.000 0.443 51 P HA 0.219 nan 4.420 nan 0.000 0.265 51 P C -0.595 176.623 177.300 -0.136 0.000 1.193 51 P CA 0.147 63.189 63.100 -0.097 0.000 0.765 51 P CB 0.603 32.268 31.700 -0.058 0.000 0.823 52 C N 0.491 119.674 119.300 -0.194 0.000 3.306 52 C HA 0.966 5.426 4.460 -0.001 0.000 0.335 52 C C -0.126 174.569 174.990 -0.492 0.000 1.382 52 C CA -0.411 58.418 59.018 -0.314 0.000 1.254 52 C CB 1.598 29.204 27.740 -0.222 0.000 1.555 52 C HN 0.737 nan 8.230 nan 0.000 0.463 53 G N -0.443 107.838 108.800 -0.865 0.000 2.682 53 G HA2 0.817 4.776 3.960 -0.001 0.000 0.290 53 G HA3 0.817 4.776 3.960 -0.001 0.000 0.290 53 G C -2.086 172.579 174.900 -0.392 0.000 1.425 53 G CA -0.465 44.114 45.100 -0.868 0.000 0.807 53 G HN 1.507 nan 8.290 nan 0.000 0.482 54 I N -0.673 119.935 120.570 0.062 0.000 2.802 54 I HA 0.636 4.805 4.170 -0.001 0.000 0.298 54 I C -1.416 174.889 176.117 0.313 0.000 1.176 54 I CA -1.336 60.105 61.300 0.235 0.000 1.025 54 I CB 2.240 40.313 38.000 0.121 0.000 1.243 54 I HN 0.390 nan 8.210 nan 0.000 0.424 55 I N 6.250 126.996 120.570 0.294 0.000 2.382 55 I HA 0.514 4.683 4.170 -0.001 0.000 0.286 55 I C -0.530 175.672 176.117 0.142 0.000 1.002 55 I CA 0.036 61.466 61.300 0.218 0.000 1.135 55 I CB 1.496 39.629 38.000 0.223 0.000 1.288 55 I HN 0.528 nan 8.210 nan 0.000 0.448 56 S N 3.746 119.505 115.700 0.098 0.000 2.672 56 S HA 0.559 5.028 4.470 -0.001 0.000 0.271 56 S C -1.398 173.208 174.600 0.010 0.000 1.171 56 S CA -0.634 57.604 58.200 0.062 0.000 0.817 56 S CB 2.068 65.310 63.200 0.070 0.000 1.150 56 S HN 0.554 nan 8.310 nan 0.000 0.478 57 C N 2.352 121.650 119.300 -0.004 0.000 2.431 57 C HA 0.890 5.350 4.460 -0.001 0.000 0.321 57 C C -0.018 174.965 174.990 -0.010 0.000 1.202 57 C CA -0.552 58.432 59.018 -0.057 0.000 1.398 57 C CB 0.458 28.136 27.740 -0.104 0.000 2.047 57 C HN 0.763 nan 8.230 nan 0.000 0.465 58 V N 1.250 121.154 119.914 -0.016 0.000 3.126 58 V HA 1.042 5.161 4.120 -0.001 0.000 0.314 58 V C 0.277 176.371 176.094 0.000 0.000 1.138 58 V CA -0.310 61.996 62.300 0.010 0.000 1.034 58 V CB 1.302 33.136 31.823 0.019 0.000 1.075 58 V HN 0.990 nan 8.190 nan 0.000 0.442 59 G N 0.236 109.047 108.800 0.018 0.000 2.547 59 G HA2 0.339 4.299 3.960 -0.001 0.000 0.291 59 G HA3 0.339 4.299 3.960 -0.001 0.000 0.291 59 G C -0.282 174.615 174.900 -0.005 0.000 1.211 59 G CA -0.521 44.583 45.100 0.006 0.000 0.950 59 G HN 1.022 nan 8.290 nan 0.000 0.504 60 N N 0.372 119.064 118.700 -0.013 0.000 3.124 60 N HA 0.264 5.003 4.740 -0.001 0.000 0.284 60 N C -0.964 174.525 175.510 -0.034 0.000 1.209 60 N CA -0.473 52.566 53.050 -0.018 0.000 1.149 60 N CB -0.080 38.398 38.487 -0.014 0.000 1.434 60 N HN 0.569 nan 8.380 nan 0.000 0.529 61 D N -2.035 118.339 120.400 -0.042 0.000 2.643 61 D HA 0.323 4.963 4.640 -0.001 0.000 0.283 61 D C 1.147 177.399 176.300 -0.081 0.000 1.242 61 D CA -0.888 53.061 54.000 -0.084 0.000 0.863 61 D CB 0.119 40.839 40.800 -0.133 0.000 1.382 61 D HN -0.000 nan 8.370 nan 0.000 0.444 62 G N -0.560 108.160 108.800 -0.134 0.000 2.462 62 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.220 62 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.220 62 G C 0.772 175.716 174.900 0.072 0.000 1.121 62 G CA 0.518 45.571 45.100 -0.077 0.000 0.758 62 G HN 0.344 nan 8.290 nan 0.000 0.559 63 F N 1.596 121.503 119.950 -0.071 0.000 2.259 63 F HA 0.104 4.630 4.527 -0.001 0.000 0.298 63 F C 2.737 178.493 175.800 -0.072 0.000 1.088 63 F CA 0.250 58.209 58.000 -0.069 0.000 1.358 63 F CB -0.992 37.975 39.000 -0.055 0.000 1.040 63 F HN 0.190 nan 8.300 nan 0.000 0.505 64 G N -0.381 108.489 108.800 0.118 0.000 2.403 64 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 64 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 64 G C 1.392 176.263 174.900 -0.049 0.000 1.154 64 G CA 0.683 45.803 45.100 0.033 0.000 0.784 64 G HN 0.194 nan 8.290 nan 0.000 0.538 65 D N 0.479 120.806 120.400 -0.122 0.000 2.097 65 D HA -0.105 4.534 4.640 -0.001 0.000 0.195 65 D C 2.293 178.285 176.300 -0.513 0.000 0.989 65 D CA 0.407 54.171 54.000 -0.393 0.000 0.827 65 D CB -0.230 40.313 40.800 -0.429 0.000 0.966 65 D HN 0.337 nan 8.370 nan 0.000 0.456 66 I N 0.860 121.301 120.570 -0.216 0.000 2.264 66 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 66 I C 1.771 177.870 176.117 -0.029 0.000 1.111 66 I CA 1.094 62.341 61.300 -0.088 0.000 1.382 66 I CB 0.108 38.110 38.000 0.003 0.000 1.060 66 I HN -0.062 nan 8.210 nan 0.000 0.418 67 N N 0.824 119.507 118.700 -0.028 0.000 2.135 67 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 67 N C 1.931 177.457 175.510 0.027 0.000 1.027 67 N CA 1.607 54.665 53.050 0.012 0.000 0.849 67 N CB -0.195 38.303 38.487 0.018 0.000 1.002 67 N HN 0.384 nan 8.380 nan 0.000 0.425 68 I N 0.973 121.545 120.570 0.002 0.000 2.163 68 I HA -0.284 3.885 4.170 -0.001 0.000 0.243 68 I C 2.094 178.301 176.117 0.150 0.000 1.085 68 I CA 1.257 62.592 61.300 0.058 0.000 1.347 68 I CB -0.491 37.539 38.000 0.052 0.000 1.044 68 I HN 0.263 nan 8.210 nan 0.000 0.408 69 H N -0.232 118.856 119.070 0.030 0.000 2.319 69 H HA -0.219 4.336 4.556 -0.001 0.000 0.299 69 H C 2.434 177.775 175.328 0.022 0.000 1.092 69 H CA 1.231 57.294 56.048 0.025 0.000 1.302 69 H CB -0.036 29.743 29.762 0.027 0.000 1.373 69 H HN 0.143 nan 8.280 nan 0.000 0.497 70 R N 1.906 122.500 120.500 0.157 0.000 2.070 70 R HA -0.111 4.228 4.340 -0.001 0.000 0.233 70 R C 2.221 178.558 176.300 0.060 0.000 1.137 70 R CA 1.435 57.590 56.100 0.091 0.000 0.945 70 R CB -1.080 29.265 30.300 0.075 0.000 0.845 70 R HN 0.325 nan 8.270 nan 0.000 0.430 71 L N 0.162 121.418 121.223 0.056 0.000 2.017 71 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 71 L C 2.620 179.506 176.870 0.025 0.000 1.073 71 L CA 1.518 56.377 54.840 0.032 0.000 0.745 71 L CB -0.837 41.242 42.059 0.034 0.000 0.894 71 L HN 0.391 nan 8.230 nan 0.000 0.432 72 A N 0.223 123.071 122.820 0.047 0.000 1.865 72 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 72 A C 2.527 180.121 177.584 0.016 0.000 1.191 72 A CA 1.924 53.982 52.037 0.034 0.000 0.623 72 A CB -0.849 18.184 19.000 0.056 0.000 0.826 72 A HN 0.411 nan 8.150 nan 0.000 0.444 73 A N -0.501 122.333 122.820 0.022 0.000 2.024 73 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 73 A C 1.520 179.102 177.584 -0.002 0.000 1.164 73 A CA 1.877 53.917 52.037 0.006 0.000 0.643 73 A CB -0.481 18.527 19.000 0.012 0.000 0.806 73 A HN 0.444 nan 8.150 nan 0.000 0.451 74 D N -1.736 118.663 120.400 -0.003 0.000 2.340 74 D HA 0.280 4.919 4.640 -0.001 0.000 0.220 74 D C 1.375 177.656 176.300 -0.032 0.000 1.039 74 D CA 1.154 55.143 54.000 -0.018 0.000 0.866 74 D CB 0.259 41.047 40.800 -0.020 0.000 0.913 74 D HN 0.588 nan 8.370 nan 0.000 0.523 75 G N -0.260 108.524 108.800 -0.027 0.000 2.179 75 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 75 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 75 G C 0.380 175.251 174.900 -0.050 0.000 0.990 75 G CA 0.075 45.153 45.100 -0.037 0.000 0.646 75 G HN 0.244 nan 8.290 nan 0.000 0.517 76 V N 1.689 121.574 119.914 -0.047 0.000 2.715 76 V HA 0.395 4.514 4.120 -0.001 0.000 0.299 76 V C 0.691 176.755 176.094 -0.050 0.000 1.054 76 V CA 0.069 62.330 62.300 -0.066 0.000 1.077 76 V CB 1.577 33.370 31.823 -0.050 0.000 0.972 76 V HN 0.394 nan 8.190 nan 0.000 0.484 77 D N 4.004 124.352 120.400 -0.086 0.000 2.338 77 D HA 0.151 4.790 4.640 -0.001 0.000 0.255 77 D C 0.427 176.733 176.300 0.010 0.000 1.237 77 D CA -0.445 53.532 54.000 -0.038 0.000 0.883 77 D CB 0.865 41.624 40.800 -0.068 0.000 1.087 77 D HN 0.445 nan 8.370 nan 0.000 0.485 78 I N 0.998 121.595 120.570 0.045 0.000 3.891 78 I HA 0.294 4.464 4.170 -0.001 0.000 0.331 78 I C 1.505 177.677 176.117 0.092 0.000 1.406 78 I CA -0.377 60.965 61.300 0.070 0.000 1.139 78 I CB -0.132 37.905 38.000 0.061 0.000 1.056 78 I HN 0.172 nan 8.210 nan 0.000 0.399 79 R N 1.421 121.987 120.500 0.110 0.000 2.152 79 R HA 0.026 4.365 4.340 -0.001 0.000 0.232 79 R C 2.098 178.470 176.300 0.120 0.000 1.117 79 R CA 1.243 57.408 56.100 0.108 0.000 0.981 79 R CB -0.459 29.911 30.300 0.117 0.000 0.870 79 R HN 0.608 nan 8.270 nan 0.000 0.451 80 G N 0.625 109.528 108.800 0.171 0.000 2.848 80 G HA2 0.001 3.961 3.960 -0.001 0.000 0.208 80 G HA3 0.001 3.961 3.960 -0.001 0.000 0.208 80 G C 0.540 175.511 174.900 0.118 0.000 1.152 80 G CA -0.117 45.087 45.100 0.173 0.000 0.789 80 G HN 0.116 nan 8.290 nan 0.000 0.531 81 I N 2.069 122.694 120.570 0.091 0.000 2.291 81 I HA 0.168 4.337 4.170 -0.001 0.000 0.292 81 I C -0.034 176.092 176.117 0.015 0.000 1.064 81 I CA -0.268 61.063 61.300 0.052 0.000 1.269 81 I CB 1.276 39.308 38.000 0.053 0.000 1.418 81 I HN -0.125 nan 8.210 nan 0.000 0.485 82 S N 5.029 120.707 115.700 -0.037 0.000 2.584 82 S HA 0.433 4.902 4.470 -0.001 0.000 0.273 82 S C -0.052 174.496 174.600 -0.087 0.000 1.311 82 S CA -0.626 57.521 58.200 -0.087 0.000 1.034 82 S CB 1.771 64.829 63.200 -0.237 0.000 0.939 82 S HN 0.313 nan 8.310 nan 0.000 0.513 83 V N 3.721 123.599 119.914 -0.061 0.000 2.398 83 V HA 0.366 4.485 4.120 -0.001 0.000 0.286 83 V C -0.922 175.143 176.094 -0.048 0.000 1.026 83 V CA -0.704 61.571 62.300 -0.041 0.000 0.868 83 V CB 1.132 32.947 31.823 -0.014 0.000 0.982 83 V HN 0.557 nan 8.190 nan 0.000 0.443 84 L N 8.341 129.536 121.223 -0.046 0.000 2.277 84 L HA 0.453 4.792 4.340 -0.001 0.000 0.284 84 L C -1.574 175.289 176.870 -0.011 0.000 1.028 84 L CA -1.746 53.076 54.840 -0.031 0.000 0.835 84 L CB 1.237 43.274 42.059 -0.036 0.000 1.215 84 L HN 0.352 nan 8.230 nan 0.000 0.425 85 P HA -0.120 nan 4.420 nan 0.000 0.216 85 P C 1.224 178.522 177.300 -0.002 0.000 1.150 85 P CA 1.382 64.480 63.100 -0.003 0.000 0.843 85 P CB 0.256 31.957 31.700 0.001 0.000 0.787 86 L N -2.118 119.106 121.223 0.003 0.000 2.607 86 L HA 0.147 4.487 4.340 -0.001 0.000 0.228 86 L C 0.630 177.504 176.870 0.006 0.000 1.123 86 L CA 0.185 55.028 54.840 0.004 0.000 0.890 86 L CB -0.209 41.855 42.059 0.008 0.000 1.103 86 L HN -0.070 nan 8.230 nan 0.000 0.468 87 E N 0.866 121.070 120.200 0.006 0.000 2.238 87 E HA 0.575 4.924 4.350 -0.001 0.000 0.267 87 E C -0.661 175.948 176.600 0.015 0.000 0.887 87 E CA -0.444 55.964 56.400 0.013 0.000 0.769 87 E CB 2.570 32.280 29.700 0.017 0.000 1.187 87 E HN -0.003 nan 8.360 nan 0.000 0.416 88 A N 1.963 124.798 122.820 0.025 0.000 2.331 88 A HA 0.418 4.737 4.320 -0.001 0.000 0.283 88 A C 0.216 177.840 177.584 0.066 0.000 1.142 88 A CA -0.367 51.692 52.037 0.037 0.000 0.812 88 A CB 0.216 19.242 19.000 0.044 0.000 1.074 88 A HN 0.475 nan 8.150 nan 0.000 0.497 89 T N 2.086 116.695 114.554 0.092 0.000 2.940 89 T HA 0.359 4.708 4.350 -0.001 0.000 0.309 89 T C 1.109 175.885 174.700 0.127 0.000 1.056 89 T CA 0.857 63.026 62.100 0.114 0.000 1.137 89 T CB 0.534 69.499 68.868 0.162 0.000 0.976 89 T HN 0.976 nan 8.240 nan 0.000 0.547 90 G N 1.953 110.804 108.800 0.085 0.000 2.554 90 G HA2 0.435 4.394 3.960 -0.001 0.000 0.238 90 G HA3 0.435 4.394 3.960 -0.001 0.000 0.238 90 G C -0.037 174.890 174.900 0.045 0.000 1.259 90 G CA -0.398 44.743 45.100 0.068 0.000 0.843 90 G HN 0.928 nan 8.290 nan 0.000 0.582 91 S N -0.844 114.884 115.700 0.046 0.000 2.607 91 S HA 0.839 5.308 4.470 -0.001 0.000 0.273 91 S C -0.691 173.937 174.600 0.047 0.000 1.148 91 S CA -0.272 57.905 58.200 -0.038 0.000 0.833 91 S CB 2.133 65.283 63.200 -0.083 0.000 1.130 91 S HN 2.055 nan 8.310 nan 0.000 0.470 92 A N 1.090 123.881 122.820 -0.048 0.000 2.456 92 A HA 0.707 5.027 4.320 -0.001 0.000 0.288 92 A C -1.501 176.036 177.584 -0.078 0.000 1.042 92 A CA -0.611 51.455 52.037 0.049 0.000 0.738 92 A CB 0.500 19.650 19.000 0.249 0.000 1.266 92 A HN 0.668 nan 8.150 nan 0.000 0.407 93 F N 1.627 121.525 119.950 -0.086 0.000 2.408 93 F HA 0.581 5.107 4.527 -0.001 0.000 0.344 93 F C 0.446 176.340 175.800 0.156 0.000 1.112 93 F CA -0.248 57.741 58.000 -0.019 0.000 1.096 93 F CB 2.055 40.936 39.000 -0.198 0.000 1.129 93 F HN 0.424 nan 8.300 nan 0.000 0.486 94 V N 3.260 123.380 119.914 0.344 0.000 2.789 94 V HA 0.713 4.832 4.120 -0.001 0.000 0.311 94 V C -0.830 175.196 176.094 -0.113 0.000 1.073 94 V CA -0.088 62.153 62.300 -0.097 0.000 0.921 94 V CB 2.240 33.771 31.823 -0.486 0.000 1.009 94 V HN 0.815 nan 8.190 nan 0.000 0.426 95 T N 5.065 119.329 114.554 -0.482 0.000 2.916 95 T HA 0.742 5.091 4.350 -0.001 0.000 0.292 95 T C -1.414 172.871 174.700 -0.691 0.000 1.055 95 T CA -0.193 61.585 62.100 -0.538 0.000 1.009 95 T CB 1.363 69.801 68.868 -0.718 0.000 1.118 95 T HN 0.589 nan 8.240 nan 0.000 0.497 96 Y N 1.424 121.554 120.300 -0.282 0.000 2.602 96 Y HA 0.687 5.236 4.550 -0.001 0.000 0.330 96 Y C 0.851 176.618 175.900 -0.222 0.000 1.114 96 Y CA -0.691 57.292 58.100 -0.195 0.000 1.182 96 Y CB 1.492 39.863 38.460 -0.149 0.000 1.305 96 Y HN 0.637 nan 8.280 nan 0.000 0.502 97 H N -0.382 118.737 119.070 0.083 0.000 2.984 97 H HA 0.336 4.891 4.556 -0.001 0.000 0.277 97 H C -0.786 174.566 175.328 0.040 0.000 1.502 97 H CA -0.897 55.165 56.048 0.023 0.000 1.195 97 H CB 1.693 31.449 29.762 -0.009 0.000 1.866 97 H HN 0.732 nan 8.280 nan 0.000 0.594 103 D N -0.529 119.645 120.400 -0.378 0.000 2.619 103 D HA 0.531 5.170 4.640 -0.001 0.000 0.241 103 D C -1.363 174.809 176.300 -0.214 0.000 1.087 103 D CA -0.043 53.916 54.000 -0.070 0.000 0.851 103 D CB 1.609 42.451 40.800 0.069 0.000 1.474 103 D HN -0.129 nan 8.370 nan 0.000 0.478 104 F N 0.762 120.765 119.950 0.088 0.000 2.613 104 F HA 0.577 5.103 4.527 -0.001 0.000 0.314 104 F C -0.364 175.124 175.800 -0.520 0.000 1.075 104 F CA -0.936 56.917 58.000 -0.245 0.000 0.945 104 F CB 1.709 40.170 39.000 -0.898 0.000 1.310 104 F HN 0.040 nan 8.300 nan 0.000 0.467 105 I N 2.580 122.872 120.570 -0.463 0.000 2.448 105 I HA 0.301 4.470 4.170 -0.001 0.000 0.281 105 I C -1.398 174.554 176.117 -0.275 0.000 1.027 105 I CA -0.365 60.651 61.300 -0.473 0.000 1.111 105 I CB 1.109 38.682 38.000 -0.713 0.000 1.236 105 I HN 0.333 nan 8.210 nan 0.000 0.452 106 F N 4.263 124.208 119.950 -0.008 0.000 2.422 106 F HA 0.379 4.905 4.527 -0.001 0.000 0.333 106 F C 0.584 176.359 175.800 -0.042 0.000 1.095 106 F CA -0.755 57.233 58.000 -0.019 0.000 1.038 106 F CB 1.116 40.066 39.000 -0.085 0.000 1.156 106 F HN 0.355 nan 8.300 nan 0.000 0.483 107 N N 3.426 122.246 118.700 0.200 0.000 2.790 107 N HA 0.418 5.157 4.740 -0.001 0.000 0.256 107 N C -0.453 175.080 175.510 0.039 0.000 1.409 107 N CA 0.057 53.160 53.050 0.088 0.000 0.799 107 N CB 0.100 38.641 38.487 0.091 0.000 1.170 107 N HN 0.603 nan 8.380 nan 0.000 0.507 108 I N 0.390 120.919 120.570 -0.068 0.000 3.518 108 I HA 0.124 4.293 4.170 -0.001 0.000 0.260 108 I C 1.935 177.890 176.117 -0.270 0.000 1.148 108 I CA -0.262 60.923 61.300 -0.191 0.000 1.440 108 I CB 0.026 37.788 38.000 -0.396 0.000 1.485 108 I HN 0.211 nan 8.210 nan 0.000 0.456 109 K N 1.534 121.668 120.400 -0.444 0.000 2.034 109 K HA -0.188 4.131 4.320 -0.001 0.000 0.214 109 K C 0.804 177.405 176.600 0.002 0.000 1.051 109 K CA 2.123 58.233 56.287 -0.295 0.000 0.931 109 K CB -0.288 32.083 32.500 -0.215 0.000 0.715 109 K HN 0.348 nan 8.250 nan 0.000 0.446 110 N N -0.239 118.455 118.700 -0.009 0.000 2.327 110 N HA 0.130 4.870 4.740 -0.001 0.000 0.231 110 N C -0.632 174.901 175.510 0.038 0.000 1.130 110 N CA -0.526 52.544 53.050 0.033 0.000 0.845 110 N CB 0.996 39.498 38.487 0.024 0.000 1.073 110 N HN 0.133 nan 8.380 nan 0.000 0.496 111 A N 0.012 122.857 122.820 0.042 0.000 2.312 111 A HA 0.803 5.122 4.320 -0.001 0.000 0.310 111 A C 1.256 178.879 177.584 0.064 0.000 1.139 111 A CA -0.424 51.643 52.037 0.050 0.000 0.886 111 A CB 0.298 19.327 19.000 0.049 0.000 1.350 111 A HN 0.142 nan 8.150 nan 0.000 0.479 112 A N -0.589 122.264 122.820 0.055 0.000 1.917 112 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 112 A C 2.133 179.753 177.584 0.060 0.000 1.182 112 A CA 2.609 54.672 52.037 0.044 0.000 0.633 112 A CB -1.828 17.189 19.000 0.028 0.000 0.819 112 A HN 1.678 nan 8.150 nan 0.000 0.448 113 C N -1.739 117.613 119.300 0.086 0.000 2.419 113 C HA 0.233 4.692 4.460 -0.001 0.000 0.283 113 C C 2.412 177.529 174.990 0.211 0.000 1.373 113 C CA 0.112 59.206 59.018 0.126 0.000 1.781 113 C CB -1.807 26.016 27.740 0.138 0.000 1.886 113 C HN 0.581 nan 8.230 nan 0.000 0.520 114 G N 0.146 109.089 108.800 0.238 0.000 2.985 114 G HA2 0.076 4.035 3.960 -0.001 0.000 0.209 114 G HA3 0.076 4.035 3.960 -0.001 0.000 0.209 114 G C 1.508 176.516 174.900 0.181 0.000 1.165 114 G CA 0.028 45.339 45.100 0.351 0.000 0.776 114 G HN 0.509 nan 8.290 nan 0.000 0.541 115 K N 0.043 120.506 120.400 0.106 0.000 2.374 115 K HA 0.199 4.518 4.320 -0.001 0.000 0.196 115 K C 0.622 177.281 176.600 0.099 0.000 1.023 115 K CA -0.644 55.675 56.287 0.053 0.000 1.103 115 K CB 0.141 32.671 32.500 0.050 0.000 0.848 115 K HN 0.330 nan 8.250 nan 0.000 0.528 116 L N 2.071 123.355 121.223 0.101 0.000 2.525 116 L HA 0.001 4.340 4.340 -0.001 0.000 0.278 116 L C 0.226 177.157 176.870 0.101 0.000 1.218 116 L CA 0.656 55.579 54.840 0.138 0.000 0.878 116 L CB 0.319 42.412 42.059 0.057 0.000 1.127 116 L HN 0.303 nan 8.230 nan 0.000 0.492 117 S N 2.857 118.624 115.700 0.113 0.000 2.727 117 S HA 0.725 5.194 4.470 -0.001 0.000 0.278 117 S C 0.592 175.156 174.600 -0.059 0.000 1.186 117 S CA -0.363 57.834 58.200 -0.004 0.000 0.836 117 S CB 0.606 63.796 63.200 -0.018 0.000 1.186 117 S HN 0.930 nan 8.310 nan 0.000 0.499 118 A N 0.565 123.321 122.820 -0.106 0.000 1.940 118 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 118 A C 2.067 179.586 177.584 -0.109 0.000 1.176 118 A CA 1.930 53.898 52.037 -0.115 0.000 0.631 118 A CB -1.281 17.639 19.000 -0.134 0.000 0.814 118 A HN 0.804 nan 8.150 nan 0.000 0.446 119 Q N -1.299 118.402 119.800 -0.166 0.000 2.226 119 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 119 Q C 1.081 176.970 176.000 -0.185 0.000 0.975 119 Q CA 1.502 57.180 55.803 -0.208 0.000 0.866 119 Q CB -0.230 28.326 28.738 -0.303 0.000 0.915 119 Q HN 0.924 nan 8.270 nan 0.000 0.440 120 H N -1.089 117.965 119.070 -0.026 0.000 2.524 120 H HA 0.165 4.720 4.556 -0.001 0.000 0.280 120 H C -0.567 174.753 175.328 -0.013 0.000 1.018 120 H CA -0.579 55.461 56.048 -0.014 0.000 1.165 120 H CB 0.685 30.442 29.762 -0.009 0.000 1.411 120 H HN -0.098 nan 8.280 nan 0.000 0.569 121 V N 1.821 121.765 119.914 0.050 0.000 2.311 121 V HA 0.016 4.135 4.120 -0.001 0.000 0.275 121 V C -0.155 175.922 176.094 -0.028 0.000 1.022 121 V CA -0.792 61.509 62.300 0.003 0.000 0.830 121 V CB 1.192 32.988 31.823 -0.046 0.000 1.012 121 V HN 0.276 nan 8.190 nan 0.000 0.452 122 D N 3.664 124.051 120.400 -0.022 0.000 2.365 122 D HA 0.089 4.729 4.640 -0.001 0.000 0.237 122 D C 1.157 177.411 176.300 -0.077 0.000 1.190 122 D CA 0.023 54.004 54.000 -0.032 0.000 0.867 122 D CB 1.296 42.094 40.800 -0.003 0.000 1.050 122 D HN 0.701 nan 8.370 nan 0.000 0.491 123 E N 3.254 123.406 120.200 -0.080 0.000 2.130 123 E HA -0.253 4.096 4.350 -0.001 0.000 0.196 123 E C 1.033 177.578 176.600 -0.091 0.000 0.998 123 E CA 0.973 57.313 56.400 -0.101 0.000 0.806 123 E CB 0.251 29.904 29.700 -0.079 0.000 0.738 123 E HN 0.458 nan 8.360 nan 0.000 0.459 124 N N 0.480 119.146 118.700 -0.057 0.000 2.289 124 N HA -0.140 4.599 4.740 -0.001 0.000 0.184 124 N C 1.706 177.193 175.510 -0.037 0.000 1.016 124 N CA 0.773 53.803 53.050 -0.035 0.000 0.872 124 N CB -0.070 38.411 38.487 -0.011 0.000 0.973 124 N HN 0.278 nan 8.380 nan 0.000 0.433 125 I N 0.998 121.529 120.570 -0.065 0.000 2.493 125 I HA -0.132 4.037 4.170 -0.001 0.000 0.254 125 I C 1.733 177.707 176.117 -0.238 0.000 1.160 125 I CA 0.874 62.128 61.300 -0.076 0.000 1.445 125 I CB -0.612 37.339 38.000 -0.081 0.000 1.086 125 I HN 0.100 nan 8.210 nan 0.000 0.433 126 L N 0.553 121.603 121.223 -0.288 0.000 2.628 126 L HA 0.031 4.370 4.340 -0.001 0.000 0.229 126 L C 2.245 179.048 176.870 -0.112 0.000 1.137 126 L CA -0.054 54.589 54.840 -0.328 0.000 0.909 126 L CB -0.336 41.501 42.059 -0.370 0.000 1.137 126 L HN 0.232 nan 8.230 nan 0.000 0.470 127 K N -0.300 120.068 120.400 -0.054 0.000 2.113 127 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 127 K C 0.137 176.756 176.600 0.032 0.000 1.047 127 K CA 1.697 57.979 56.287 -0.009 0.000 0.928 127 K CB -0.111 32.392 32.500 0.004 0.000 0.716 127 K HN 0.219 nan 8.250 nan 0.000 0.446 128 D N 0.582 121.029 120.400 0.078 0.000 2.670 128 D HA 0.073 4.713 4.640 -0.001 0.000 0.255 128 D C -0.743 175.659 176.300 0.171 0.000 1.286 128 D CA -0.322 53.744 54.000 0.110 0.000 0.830 128 D CB 0.153 41.018 40.800 0.109 0.000 1.065 128 D HN 0.201 nan 8.370 nan 0.000 0.486 129 C N 1.989 121.396 119.300 0.178 0.000 2.394 129 C HA 0.297 4.756 4.460 -0.001 0.000 0.362 129 C C 2.063 177.194 174.990 0.234 0.000 1.268 129 C CA -0.020 59.168 59.018 0.284 0.000 1.828 129 C CB -0.550 27.357 27.740 0.278 0.000 2.442 129 C HN 0.470 nan 8.230 nan 0.000 0.549 130 T N 1.432 116.162 114.554 0.293 0.000 3.015 130 T HA 0.250 4.599 4.350 -0.001 0.000 0.250 130 T C 0.488 175.401 174.700 0.355 0.000 1.057 130 T CA 0.560 62.842 62.100 0.303 0.000 1.066 130 T CB -0.161 68.921 68.868 0.357 0.000 0.959 130 T HN 0.842 nan 8.240 nan 0.000 0.488 131 H N -0.550 118.659 119.070 0.232 0.000 2.877 131 H HA 0.480 5.035 4.556 -0.001 0.000 0.347 131 H C -2.112 173.439 175.328 0.372 0.000 1.042 131 H CA -0.888 55.318 56.048 0.262 0.000 1.276 131 H CB 1.877 31.770 29.762 0.219 0.000 1.681 131 H HN 0.176 nan 8.280 nan 0.000 0.521 132 F N 3.701 123.809 119.950 0.263 0.000 2.493 132 F HA 0.239 4.765 4.527 -0.001 0.000 0.329 132 F C -0.607 175.330 175.800 0.229 0.000 1.126 132 F CA -0.488 57.659 58.000 0.244 0.000 0.937 132 F CB 1.097 40.176 39.000 0.131 0.000 1.146 132 F HN 0.519 nan 8.300 nan 0.000 0.442 133 H N 7.112 125.971 119.070 -0.352 0.000 2.466 133 H HA 0.588 5.143 4.556 -0.001 0.000 0.338 133 H C -0.946 174.127 175.328 -0.425 0.000 1.091 133 H CA -0.341 55.522 56.048 -0.309 0.000 1.207 133 H CB 1.516 30.981 29.762 -0.496 0.000 1.466 133 H HN 0.695 nan 8.280 nan 0.000 0.493 137 S N 1.236 116.974 115.700 0.064 0.000 2.440 137 S HA -0.051 4.419 4.470 -0.001 0.000 0.238 137 S C 2.109 176.793 174.600 0.140 0.000 1.010 137 S CA 2.051 60.288 58.200 0.062 0.000 0.972 137 S CB -0.258 62.950 63.200 0.014 0.000 0.774 137 S HN 0.230 nan 8.310 nan 0.000 0.501 138 S N 1.393 117.145 115.700 0.086 0.000 2.489 138 S HA 0.261 4.730 4.470 -0.001 0.000 0.228 138 S C 0.661 175.120 174.600 -0.236 0.000 0.995 138 S CA 0.271 58.474 58.200 0.005 0.000 0.934 138 S CB -0.389 62.791 63.200 -0.034 0.000 0.771 138 S HN 0.512 nan 8.310 nan 0.000 0.522 139 L N 2.934 124.102 121.223 -0.093 0.000 2.387 139 L HA 0.255 4.594 4.340 -0.001 0.000 0.267 139 L C 0.056 176.899 176.870 -0.046 0.000 1.197 139 L CA -0.219 54.533 54.840 -0.145 0.000 1.070 139 L CB -0.504 41.534 42.059 -0.035 0.000 1.349 139 L HN 0.366 nan 8.230 nan 0.000 0.422 140 F N -0.635 119.314 119.950 -0.002 0.000 2.781 140 F HA 0.441 4.967 4.527 -0.001 0.000 0.322 140 F C 0.505 176.318 175.800 0.021 0.000 1.108 140 F CA -0.743 57.255 58.000 -0.002 0.000 1.179 140 F CB -0.043 38.939 39.000 -0.030 0.000 1.072 140 F HN 0.209 nan 8.300 nan 0.000 0.545 141 S N -1.073 114.611 115.700 -0.028 0.000 2.587 141 S HA 0.313 4.783 4.470 -0.001 0.000 0.269 141 S C 0.005 174.608 174.600 0.005 0.000 1.154 141 S CA -0.583 57.666 58.200 0.080 0.000 0.824 141 S CB 0.383 63.693 63.200 0.183 0.000 1.118 141 S HN 0.106 nan 8.310 nan 0.000 0.462 142 F N 2.143 122.035 119.950 -0.096 0.000 2.126 142 F HA 0.077 4.603 4.527 -0.001 0.000 0.299 142 F C 1.183 176.839 175.800 -0.240 0.000 1.096 142 F CA 1.753 59.637 58.000 -0.193 0.000 1.255 142 F CB -0.801 38.049 39.000 -0.251 0.000 0.997 142 F HN 0.819 nan 8.300 nan 0.000 0.479 146 D N 1.522 121.603 120.400 -0.532 0.000 2.123 146 D HA -0.084 4.555 4.640 -0.001 0.000 0.196 146 D C 2.062 178.170 176.300 -0.320 0.000 0.992 146 D CA 1.875 55.567 54.000 -0.515 0.000 0.833 146 D CB -0.030 40.349 40.800 -0.703 0.000 0.954 146 D HN 0.535 nan 8.370 nan 0.000 0.455 147 A N 0.571 123.244 122.820 -0.245 0.000 1.858 147 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 147 A C 2.577 180.093 177.584 -0.113 0.000 1.190 147 A CA 1.378 53.332 52.037 -0.138 0.000 0.617 147 A CB -0.834 18.120 19.000 -0.077 0.000 0.827 147 A HN 0.141 nan 8.150 nan 0.000 0.443 148 V N 0.255 120.101 119.914 -0.114 0.000 2.343 148 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 148 V C 2.473 178.520 176.094 -0.078 0.000 1.051 148 V CA 2.400 64.677 62.300 -0.039 0.000 1.036 148 V CB -0.730 31.061 31.823 -0.052 0.000 0.654 148 V HN 0.536 nan 8.190 nan 0.000 0.451 149 K N 0.033 120.301 120.400 -0.220 0.000 2.063 149 K HA -0.246 4.074 4.320 -0.001 0.000 0.208 149 K C 2.297 178.812 176.600 -0.142 0.000 1.048 149 K CA 1.778 57.889 56.287 -0.292 0.000 0.928 149 K CB -0.223 31.893 32.500 -0.640 0.000 0.713 149 K HN 0.402 nan 8.250 nan 0.000 0.442 150 K N 0.774 121.069 120.400 -0.175 0.000 2.025 150 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 150 K C 2.114 178.599 176.600 -0.192 0.000 1.049 150 K CA 1.297 57.492 56.287 -0.154 0.000 0.933 150 K CB -0.096 32.314 32.500 -0.149 0.000 0.714 150 K HN 0.110 nan 8.250 nan 0.000 0.438 151 A N 0.689 123.358 122.820 -0.252 0.000 1.898 151 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 151 A C 2.230 179.412 177.584 -0.670 0.000 1.181 151 A CA 1.477 53.214 52.037 -0.501 0.000 0.620 151 A CB -0.565 18.091 19.000 -0.574 0.000 0.819 151 A HN 0.179 nan 8.150 nan 0.000 0.442 152 V N 0.775 120.441 119.914 -0.413 0.000 2.343 152 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 152 V C 2.974 178.971 176.094 -0.162 0.000 1.051 152 V CA 2.453 64.603 62.300 -0.251 0.000 1.036 152 V CB -1.438 30.399 31.823 0.023 0.000 0.654 152 V HN 0.829 nan 8.190 nan 0.000 0.451 153 T N -1.485 113.020 114.554 -0.082 0.000 2.867 153 T HA -0.073 4.276 4.350 -0.001 0.000 0.268 153 T C 1.834 176.473 174.700 -0.102 0.000 1.057 153 T CA 1.377 63.445 62.100 -0.053 0.000 1.136 153 T CB -0.419 68.456 68.868 0.012 0.000 0.874 153 T HN 0.380 nan 8.240 nan 0.000 0.466 154 I N 0.971 121.448 120.570 -0.156 0.000 2.179 154 I HA -0.132 4.037 4.170 -0.001 0.000 0.242 154 I C 2.681 178.711 176.117 -0.146 0.000 1.088 154 I CA 0.968 62.177 61.300 -0.152 0.000 1.357 154 I CB -0.392 37.491 38.000 -0.194 0.000 1.051 154 I HN 0.126 nan 8.210 nan 0.000 0.409 155 V N 0.754 120.546 119.914 -0.204 0.000 2.307 155 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 155 V C 2.493 178.544 176.094 -0.072 0.000 1.045 155 V CA 1.825 64.046 62.300 -0.131 0.000 1.024 155 V CB -0.618 31.117 31.823 -0.146 0.000 0.651 155 V HN 0.327 nan 8.190 nan 0.000 0.449 156 K N 1.179 121.529 120.400 -0.083 0.000 2.032 156 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 156 K C 2.042 178.611 176.600 -0.051 0.000 1.048 156 K CA 1.803 58.053 56.287 -0.062 0.000 0.927 156 K CB -0.762 31.690 32.500 -0.080 0.000 0.712 156 K HN 0.397 nan 8.250 nan 0.000 0.441 157 A N 0.281 123.068 122.820 -0.055 0.000 2.070 157 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 157 A C 1.679 179.243 177.584 -0.032 0.000 1.159 157 A CA 1.731 53.743 52.037 -0.042 0.000 0.656 157 A CB -0.566 18.407 19.000 -0.044 0.000 0.800 157 A HN 0.448 nan 8.150 nan 0.000 0.453 158 N N -0.620 118.060 118.700 -0.033 0.000 2.313 158 N HA 0.234 4.973 4.740 -0.001 0.000 0.207 158 N C 0.867 176.375 175.510 -0.004 0.000 1.141 158 N CA 0.842 53.882 53.050 -0.018 0.000 0.830 158 N CB -0.196 38.279 38.487 -0.019 0.000 1.008 158 N HN 0.497 nan 8.380 nan 0.000 0.481 159 G N -1.141 107.653 108.800 -0.010 0.000 2.160 159 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.251 159 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.251 159 G C 0.458 175.356 174.900 -0.003 0.000 1.008 159 G CA 0.173 45.271 45.100 -0.004 0.000 0.724 159 G HN 0.623 nan 8.290 nan 0.000 0.514 160 G N -1.535 107.261 108.800 -0.007 0.000 2.562 160 G HA2 0.624 4.583 3.960 -0.001 0.000 0.275 160 G HA3 0.624 4.583 3.960 -0.001 0.000 0.275 160 G C -0.057 174.807 174.900 -0.061 0.000 1.196 160 G CA -0.031 45.063 45.100 -0.009 0.000 0.908 160 G HN 0.892 nan 8.290 nan 0.000 0.524 161 V N 1.574 121.386 119.914 -0.169 0.000 2.394 161 V HA 0.292 4.411 4.120 -0.001 0.000 0.282 161 V C -0.188 175.884 176.094 -0.037 0.000 1.031 161 V CA -0.695 61.481 62.300 -0.208 0.000 0.881 161 V CB 1.313 32.794 31.823 -0.571 0.000 0.982 161 V HN 0.414 nan 8.190 nan 0.000 0.451 162 I N 4.583 125.172 120.570 0.032 0.000 2.336 162 I HA 0.457 4.626 4.170 -0.001 0.000 0.292 162 I C 0.401 176.601 176.117 0.137 0.000 0.991 162 I CA 0.068 61.431 61.300 0.106 0.000 1.227 162 I CB 1.639 39.662 38.000 0.040 0.000 1.366 162 I HN 0.735 nan 8.210 nan 0.000 0.466 163 S N 6.139 121.956 115.700 0.195 0.000 2.532 163 S HA 0.767 5.236 4.470 -0.001 0.000 0.301 163 S C -0.935 173.727 174.600 0.103 0.000 1.083 163 S CA -0.665 57.684 58.200 0.248 0.000 1.025 163 S CB 2.589 66.074 63.200 0.474 0.000 1.056 163 S HN 0.383 nan 8.310 nan 0.000 0.494 164 F N 2.161 122.062 119.950 -0.082 0.000 2.585 164 F HA 0.520 5.047 4.527 -0.001 0.000 0.319 164 F C -1.667 174.078 175.800 -0.092 0.000 1.165 164 F CA -1.402 56.489 58.000 -0.181 0.000 0.949 164 F CB 1.826 40.797 39.000 -0.048 0.000 1.218 164 F HN 0.744 nan 8.300 nan 0.000 0.453 165 D N 8.394 128.612 120.400 -0.304 0.000 2.460 165 D HA 0.355 4.994 4.640 -0.001 0.000 0.232 165 D C -2.508 173.461 176.300 -0.551 0.000 1.079 165 D CA -2.382 51.401 54.000 -0.361 0.000 0.864 165 D CB 1.967 42.739 40.800 -0.046 0.000 1.048 165 D HN 0.280 nan 8.370 nan 0.000 0.523 166 P HA 0.052 nan 4.420 nan 0.000 0.238 166 P C -0.082 177.058 177.300 -0.266 0.000 1.714 166 P CA -0.341 62.388 63.100 -0.619 0.000 0.908 166 P CB -0.670 30.668 31.700 -0.603 0.000 1.893 167 N N 1.589 120.185 118.700 -0.174 0.000 3.111 167 N HA 0.004 4.743 4.740 -0.001 0.000 0.302 167 N C 0.451 175.931 175.510 -0.049 0.000 1.317 167 N CA -0.442 52.552 53.050 -0.094 0.000 1.151 167 N CB -0.860 37.593 38.487 -0.058 0.000 1.456 167 N HN 0.368 nan 8.380 nan 0.000 0.547 168 I N -2.678 117.868 120.570 -0.039 0.000 3.021 168 I HA 0.400 4.569 4.170 -0.001 0.000 0.303 168 I C -0.049 176.061 176.117 -0.011 0.000 1.044 168 I CA -1.123 60.176 61.300 -0.002 0.000 1.266 168 I CB 0.857 38.876 38.000 0.032 0.000 1.447 168 I HN -0.144 nan 8.210 nan 0.000 0.593 169 R N 2.735 123.232 120.500 -0.005 0.000 2.221 169 R HA 0.245 4.584 4.340 -0.001 0.000 0.327 169 R C 0.661 176.969 176.300 0.013 0.000 1.033 169 R CA -0.836 55.259 56.100 -0.008 0.000 0.887 169 R CB 1.057 31.341 30.300 -0.028 0.000 1.057 169 R HN 0.540 nan 8.270 nan 0.000 0.455 170 K N 1.717 122.127 120.400 0.016 0.000 2.189 170 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 170 K C 0.298 176.916 176.600 0.029 0.000 1.046 170 K CA 1.538 57.839 56.287 0.023 0.000 0.928 170 K CB -0.090 32.424 32.500 0.023 0.000 0.720 170 K HN 0.568 nan 8.250 nan 0.000 0.458 174 D N 1.316 121.738 120.400 0.036 0.000 2.355 174 D HA 0.232 4.871 4.640 -0.001 0.000 0.218 174 D C 0.660 176.976 176.300 0.028 0.000 1.004 174 D CA 0.770 54.788 54.000 0.029 0.000 0.880 174 D CB 0.628 41.444 40.800 0.026 0.000 0.911 174 D HN 0.291 nan 8.370 nan 0.000 0.528 175 I N 1.777 122.366 120.570 0.033 0.000 2.307 175 I HA 0.101 4.271 4.170 -0.001 0.000 0.287 175 I C -1.427 174.708 176.117 0.030 0.000 1.054 175 I CA -1.877 59.442 61.300 0.031 0.000 1.218 175 I CB 1.692 39.715 38.000 0.038 0.000 1.398 175 I HN -0.329 nan 8.210 nan 0.000 0.475 176 P HA -0.243 nan 4.420 nan 0.000 0.219 176 P C 0.765 178.076 177.300 0.019 0.000 1.161 176 P CA 1.389 64.498 63.100 0.016 0.000 0.909 176 P CB 0.210 31.912 31.700 0.003 0.000 0.793 180 D N 1.337 121.779 120.400 0.069 0.000 2.178 180 D HA 0.008 4.647 4.640 -0.001 0.000 0.202 180 D C 1.559 177.928 176.300 0.113 0.000 0.974 180 D CA 1.461 55.503 54.000 0.070 0.000 0.841 180 D CB -0.021 40.789 40.800 0.017 0.000 0.953 180 D HN 0.416 nan 8.370 nan 0.000 0.478 181 A N 0.787 123.652 122.820 0.074 0.000 1.902 181 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 181 A C 2.369 180.017 177.584 0.107 0.000 1.181 181 A CA 0.808 52.876 52.037 0.053 0.000 0.623 181 A CB -0.707 18.286 19.000 -0.012 0.000 0.818 181 A HN 0.192 nan 8.150 nan 0.000 0.443 182 L N -1.423 119.875 121.223 0.124 0.000 2.093 182 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 182 L C 2.720 179.667 176.870 0.128 0.000 1.085 182 L CA 1.476 56.412 54.840 0.161 0.000 0.755 182 L CB -0.718 41.472 42.059 0.218 0.000 0.904 182 L HN 0.564 nan 8.230 nan 0.000 0.435 183 H N -0.052 119.055 119.070 0.060 0.000 2.423 183 H HA -0.221 4.335 4.556 -0.001 0.000 0.297 183 H C 2.128 177.444 175.328 -0.020 0.000 1.075 183 H CA 1.647 57.706 56.048 0.018 0.000 1.342 183 H CB -0.046 29.732 29.762 0.027 0.000 1.395 183 H HN 0.318 nan 8.280 nan 0.000 0.530 184 F N 0.983 120.977 119.950 0.073 0.000 2.075 184 F HA -0.218 4.309 4.527 -0.001 0.000 0.297 184 F C 2.416 178.121 175.800 -0.159 0.000 1.113 184 F CA 1.744 59.734 58.000 -0.017 0.000 1.218 184 F CB -0.732 38.231 39.000 -0.062 0.000 0.984 184 F HN -0.048 nan 8.300 nan 0.000 0.472 185 V N 0.715 120.525 119.914 -0.173 0.000 2.287 185 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 185 V C 2.387 178.142 176.094 -0.565 0.000 1.053 185 V CA 1.884 63.872 62.300 -0.520 0.000 1.027 185 V CB -1.056 30.156 31.823 -1.018 0.000 0.646 185 V HN 0.478 nan 8.190 nan 0.000 0.447 186 L N 0.388 121.340 121.223 -0.452 0.000 2.079 186 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 186 L C 2.421 179.062 176.870 -0.383 0.000 1.081 186 L CA 2.271 56.883 54.840 -0.381 0.000 0.752 186 L CB -0.774 41.032 42.059 -0.421 0.000 0.896 186 L HN 0.454 nan 8.230 nan 0.000 0.433 187 E N -0.900 119.067 120.200 -0.387 0.000 2.204 187 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 187 E C 1.670 178.087 176.600 -0.305 0.000 0.990 187 E CA 0.994 57.208 56.400 -0.310 0.000 0.821 187 E CB -0.047 29.513 29.700 -0.233 0.000 0.750 187 E HN 0.583 nan 8.360 nan 0.000 0.477 188 L N 0.424 121.415 121.223 -0.388 0.000 2.769 188 L HA 0.179 4.518 4.340 -0.001 0.000 0.240 188 L C 0.166 176.911 176.870 -0.209 0.000 1.163 188 L CA -0.270 54.383 54.840 -0.312 0.000 0.962 188 L CB 0.881 42.690 42.059 -0.417 0.000 1.258 188 L HN -0.096 nan 8.230 nan 0.000 0.513 189 T N -0.243 114.191 114.554 -0.200 0.000 2.869 189 T HA 0.102 4.451 4.350 -0.001 0.000 0.295 189 T C 0.613 175.284 174.700 -0.048 0.000 0.987 189 T CA -0.244 61.794 62.100 -0.102 0.000 1.109 189 T CB 1.636 70.454 68.868 -0.084 0.000 0.932 189 T HN 0.094 nan 8.240 nan 0.000 0.518 190 D N 1.618 122.027 120.400 0.016 0.000 2.394 190 D HA 0.159 4.798 4.640 -0.001 0.000 0.226 190 D C 0.433 176.792 176.300 0.099 0.000 0.990 190 D CA 0.685 54.713 54.000 0.046 0.000 0.902 190 D CB 0.724 41.554 40.800 0.051 0.000 1.038 190 D HN 0.430 nan 8.370 nan 0.000 0.499 191 I N 1.434 122.092 120.570 0.146 0.000 2.411 191 I HA 0.170 4.339 4.170 -0.001 0.000 0.284 191 I C -0.776 175.459 176.117 0.197 0.000 1.012 191 I CA -0.830 60.581 61.300 0.184 0.000 1.119 191 I CB 1.418 39.592 38.000 0.289 0.000 1.261 191 I HN -0.151 nan 8.210 nan 0.000 0.448 195 S N -0.993 114.538 115.700 -0.281 0.000 2.652 195 S HA 0.207 4.676 4.470 -0.001 0.000 0.270 195 S C 1.172 175.682 174.600 -0.150 0.000 1.243 195 S CA 0.093 58.171 58.200 -0.204 0.000 0.999 195 S CB 2.089 65.193 63.200 -0.159 0.000 0.973 195 S HN 0.740 nan 8.310 nan 0.000 0.544 196 E N 1.385 121.524 120.200 -0.101 0.000 2.097 196 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 196 E C 1.825 178.395 176.600 -0.050 0.000 1.000 196 E CA 1.457 57.821 56.400 -0.060 0.000 0.804 196 E CB -1.032 28.648 29.700 -0.033 0.000 0.740 196 E HN 0.906 nan 8.360 nan 0.000 0.454 197 G N 0.010 108.779 108.800 -0.051 0.000 2.559 197 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.216 197 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.216 197 G C 0.974 175.852 174.900 -0.037 0.000 1.126 197 G CA 0.600 45.679 45.100 -0.034 0.000 0.778 197 G HN 0.375 nan 8.290 nan 0.000 0.543 198 E N -0.344 119.814 120.200 -0.069 0.000 2.489 198 E HA 0.141 4.490 4.350 -0.001 0.000 0.204 198 E C 2.199 178.774 176.600 -0.043 0.000 1.006 198 E CA -0.320 56.035 56.400 -0.075 0.000 0.936 198 E CB 0.602 30.211 29.700 -0.152 0.000 1.002 198 E HN 0.211 nan 8.360 nan 0.000 0.488 199 V N 1.550 121.448 119.914 -0.026 0.000 2.324 199 V HA -0.274 3.845 4.120 -0.001 0.000 0.250 199 V C 2.044 178.262 176.094 0.208 0.000 1.060 199 V CA 1.652 64.002 62.300 0.084 0.000 1.042 199 V CB -0.305 31.544 31.823 0.043 0.000 0.650 199 V HN 0.366 nan 8.190 nan 0.000 0.450 200 L N -1.456 119.832 121.223 0.108 0.000 2.446 200 L HA -0.015 4.325 4.340 -0.001 0.000 0.219 200 L C 2.284 179.226 176.870 0.119 0.000 1.116 200 L CA 0.051 54.953 54.840 0.104 0.000 0.844 200 L CB -0.431 41.656 42.059 0.046 0.000 0.970 200 L HN 0.273 nan 8.230 nan 0.000 0.457 201 L N 0.300 121.588 121.223 0.108 0.000 1.976 201 L HA -0.240 4.100 4.340 -0.001 0.000 0.223 201 L C 1.757 178.700 176.870 0.121 0.000 1.081 201 L CA 1.950 56.846 54.840 0.094 0.000 0.784 201 L CB -0.656 41.445 42.059 0.069 0.000 0.896 201 L HN 0.221 nan 8.230 nan 0.000 0.438 202 L N -1.216 120.112 121.223 0.175 0.000 2.928 202 L HA 0.226 4.565 4.340 -0.001 0.000 0.236 202 L C 0.343 177.336 176.870 0.205 0.000 1.290 202 L CA -0.167 54.767 54.840 0.157 0.000 1.099 202 L CB -0.254 41.865 42.059 0.100 0.000 1.437 202 L HN 0.109 nan 8.230 nan 0.000 0.493 203 S N 0.182 115.982 115.700 0.167 0.000 2.536 203 S HA 0.531 5.000 4.470 -0.001 0.000 0.287 203 S C -1.846 172.719 174.600 -0.059 0.000 1.101 203 S CA -1.034 57.194 58.200 0.046 0.000 0.950 203 S CB 1.855 65.043 63.200 -0.020 0.000 1.056 203 S HN 0.048 nan 8.310 nan 0.000 0.481 204 P HA 0.070 nan 4.420 nan 0.000 0.236 204 P C -0.291 176.952 177.300 -0.096 0.000 1.177 204 P CA 0.393 63.399 63.100 -0.156 0.000 0.773 204 P CB -0.159 31.412 31.700 -0.214 0.000 0.878 205 H N -0.752 118.282 119.070 -0.060 0.000 2.511 205 H HA 0.285 4.840 4.556 -0.001 0.000 0.346 205 H C 1.094 176.383 175.328 -0.065 0.000 1.128 205 H CA -0.582 55.417 56.048 -0.082 0.000 1.342 205 H CB 1.260 30.936 29.762 -0.144 0.000 1.470 205 H HN -0.132 nan 8.280 nan 0.000 0.546 206 S N 0.799 116.546 115.700 0.078 0.000 2.486 206 S HA -0.033 4.436 4.470 -0.001 0.000 0.220 206 S C 0.794 175.393 174.600 -0.001 0.000 1.011 206 S CA 0.411 58.627 58.200 0.026 0.000 0.921 206 S CB 0.272 63.482 63.200 0.016 0.000 0.785 206 S HN 0.807 nan 8.310 nan 0.000 0.517 207 T N 0.475 115.015 114.554 -0.025 0.000 2.829 207 T HA 0.356 4.705 4.350 -0.001 0.000 0.282 207 T C -1.978 172.678 174.700 -0.074 0.000 0.990 207 T CA -2.089 59.982 62.100 -0.049 0.000 1.028 207 T CB 1.837 70.665 68.868 -0.066 0.000 0.951 207 T HN -0.154 nan 8.240 nan 0.000 0.460 208 P HA -0.174 nan 4.420 nan 0.000 0.215 208 P C 0.987 178.184 177.300 -0.173 0.000 1.157 208 P CA 1.387 64.425 63.100 -0.103 0.000 0.874 208 P CB 0.254 31.906 31.700 -0.079 0.000 0.790 209 E N -0.145 119.961 120.200 -0.156 0.000 2.070 209 E HA -0.182 4.168 4.350 -0.001 0.000 0.197 209 E C 2.384 178.860 176.600 -0.207 0.000 1.004 209 E CA 1.182 57.473 56.400 -0.181 0.000 0.805 209 E CB -0.855 28.774 29.700 -0.119 0.000 0.744 209 E HN 0.228 nan 8.360 nan 0.000 0.451 210 R N 0.152 120.534 120.500 -0.198 0.000 2.075 210 R HA -0.053 4.286 4.340 -0.001 0.000 0.232 210 R C 2.151 178.320 176.300 -0.217 0.000 1.126 210 R CA 1.279 57.219 56.100 -0.266 0.000 0.963 210 R CB -0.222 29.892 30.300 -0.311 0.000 0.858 210 R HN 0.234 nan 8.270 nan 0.000 0.435 211 A N 1.191 123.885 122.820 -0.210 0.000 1.877 211 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 211 A C 2.154 179.160 177.584 -0.962 0.000 1.186 211 A CA 1.410 53.182 52.037 -0.441 0.000 0.620 211 A CB -0.514 18.277 19.000 -0.349 0.000 0.822 211 A HN 0.340 nan 8.150 nan 0.000 0.443 212 I N -0.209 120.005 120.570 -0.595 0.000 2.179 212 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 212 I C 2.988 178.935 176.117 -0.282 0.000 1.088 212 I CA 1.075 62.135 61.300 -0.400 0.000 1.357 212 I CB -0.376 37.377 38.000 -0.412 0.000 1.051 212 I HN 0.361 nan 8.210 nan 0.000 0.409 213 A N 0.970 123.642 122.820 -0.247 0.000 1.908 213 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 213 A C 2.439 179.961 177.584 -0.103 0.000 1.181 213 A CA 2.030 53.985 52.037 -0.137 0.000 0.627 213 A CB -1.487 17.432 19.000 -0.135 0.000 0.818 213 A HN 0.480 nan 8.150 nan 0.000 0.445 214 G N -0.963 107.748 108.800 -0.149 0.000 2.418 214 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.217 214 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.217 214 G C 1.297 176.159 174.900 -0.064 0.000 1.158 214 G CA 1.149 46.210 45.100 -0.065 0.000 0.771 214 G HN 0.399 nan 8.290 nan 0.000 0.545 215 F N 0.972 120.910 119.950 -0.019 0.000 2.095 215 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 215 F C 2.673 178.443 175.800 -0.050 0.000 1.104 215 F CA 0.472 58.433 58.000 -0.065 0.000 1.232 215 F CB -1.041 37.937 39.000 -0.036 0.000 0.987 215 F HN 0.038 nan 8.300 nan 0.000 0.475 216 L N -0.284 121.030 121.223 0.152 0.000 2.017 216 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 216 L C 2.372 179.273 176.870 0.052 0.000 1.073 216 L CA 1.511 56.401 54.840 0.084 0.000 0.745 216 L CB -0.748 41.346 42.059 0.057 0.000 0.894 216 L HN 0.167 nan 8.230 nan 0.000 0.432 217 E N -0.253 119.969 120.200 0.037 0.000 2.204 217 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 217 E C 1.950 178.564 176.600 0.023 0.000 0.989 217 E CA 0.870 57.285 56.400 0.026 0.000 0.824 217 E CB -0.048 29.664 29.700 0.021 0.000 0.756 217 E HN 0.479 nan 8.360 nan 0.000 0.477 218 E N -0.115 120.102 120.200 0.028 0.000 2.358 218 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 218 E C 1.175 177.771 176.600 -0.006 0.000 1.010 218 E CA 1.026 57.432 56.400 0.010 0.000 0.856 218 E CB 0.406 30.110 29.700 0.007 0.000 0.795 218 E HN 0.289 nan 8.360 nan 0.000 0.504 219 G N 0.178 108.981 108.800 0.005 0.000 3.033 219 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.208 219 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.208 219 G C 0.124 175.022 174.900 -0.003 0.000 1.006 219 G CA 0.011 45.105 45.100 -0.009 0.000 0.808 219 G HN 0.123 nan 8.290 nan 0.000 0.499 220 V N 2.920 122.837 119.914 0.003 0.000 2.655 220 V HA 0.238 4.357 4.120 -0.001 0.000 0.300 220 V C 1.445 177.567 176.094 0.047 0.000 1.044 220 V CA 0.438 62.746 62.300 0.014 0.000 1.095 220 V CB 1.458 33.288 31.823 0.013 0.000 0.952 220 V HN 0.255 nan 8.190 nan 0.000 0.485 221 K N 2.582 123.016 120.400 0.057 0.000 2.211 221 K HA 0.219 4.538 4.320 -0.001 0.000 0.201 221 K C 0.345 176.984 176.600 0.066 0.000 1.052 221 K CA 0.703 57.035 56.287 0.075 0.000 0.973 221 K CB 0.350 32.911 32.500 0.101 0.000 0.766 221 K HN 0.760 nan 8.250 nan 0.000 0.466 222 E N 0.429 120.661 120.200 0.054 0.000 2.308 222 E HA 0.351 4.700 4.350 -0.001 0.000 0.275 222 E C -1.419 175.140 176.600 -0.069 0.000 0.890 222 E CA -0.568 55.798 56.400 -0.057 0.000 0.754 222 E CB 2.972 32.715 29.700 0.072 0.000 1.207 222 E HN -0.285 nan 8.360 nan 0.000 0.426 223 V N 4.037 123.855 119.914 -0.160 0.000 2.407 223 V HA 0.362 4.481 4.120 -0.001 0.000 0.291 223 V C -0.624 175.383 176.094 -0.145 0.000 1.018 223 V CA -0.814 61.454 62.300 -0.053 0.000 0.842 223 V CB 1.172 33.056 31.823 0.103 0.000 0.996 223 V HN 0.556 nan 8.190 nan 0.000 0.426 224 I N 5.794 126.243 120.570 -0.201 0.000 2.330 224 I HA 0.443 4.612 4.170 -0.001 0.000 0.289 224 I C -0.116 175.915 176.117 -0.143 0.000 1.001 224 I CA -0.761 60.408 61.300 -0.219 0.000 1.193 224 I CB 1.485 39.256 38.000 -0.381 0.000 1.345 224 I HN 0.221 nan 8.210 nan 0.000 0.461 225 V N 7.016 126.903 119.914 -0.045 0.000 2.347 225 V HA 0.321 4.440 4.120 -0.001 0.000 0.280 225 V C 0.397 176.415 176.094 -0.128 0.000 1.021 225 V CA -0.914 61.345 62.300 -0.069 0.000 0.847 225 V CB 1.385 33.253 31.823 0.075 0.000 0.990 225 V HN 0.606 nan 8.190 nan 0.000 0.444 226 K N 4.328 124.567 120.400 -0.267 0.000 2.234 226 K HA 0.497 4.817 4.320 -0.001 0.000 0.282 226 K C 0.333 176.824 176.600 -0.182 0.000 1.039 226 K CA -0.273 55.792 56.287 -0.369 0.000 0.928 226 K CB 1.130 33.291 32.500 -0.566 0.000 1.039 226 K HN 0.507 nan 8.250 nan 0.000 0.470 227 R N 2.125 122.557 120.500 -0.113 0.000 2.700 227 R HA 0.148 4.487 4.340 -0.001 0.000 0.399 227 R C 0.719 177.008 176.300 -0.018 0.000 1.115 227 R CA -0.010 56.071 56.100 -0.032 0.000 1.058 227 R CB 0.771 31.099 30.300 0.046 0.000 1.389 227 R HN 1.026 nan 8.270 nan 0.000 0.582 228 G N 2.904 111.673 108.800 -0.052 0.000 2.660 228 G HA2 -0.495 3.464 3.960 -0.001 0.000 0.321 228 G HA3 -0.495 3.464 3.960 -0.001 0.000 0.321 228 G C 0.637 175.552 174.900 0.025 0.000 1.246 228 G CA 0.874 45.965 45.100 -0.015 0.000 1.000 228 G HN 0.575 nan 8.290 nan 0.000 0.550 229 N N 0.945 119.670 118.700 0.040 0.000 2.575 229 N HA 0.080 4.819 4.740 -0.001 0.000 0.192 229 N C 1.497 177.046 175.510 0.064 0.000 1.200 229 N CA 1.579 54.665 53.050 0.060 0.000 0.897 229 N CB 0.294 38.816 38.487 0.059 0.000 0.990 229 N HN 0.562 nan 8.380 nan 0.000 0.449 230 Q N -0.464 119.375 119.800 0.065 0.000 2.219 230 Q HA 0.281 4.620 4.340 -0.001 0.000 0.209 230 Q C 0.711 176.792 176.000 0.135 0.000 0.854 230 Q CA 0.323 56.185 55.803 0.098 0.000 0.960 230 Q CB 0.746 29.540 28.738 0.094 0.000 1.116 230 Q HN 0.507 nan 8.270 nan 0.000 0.500 231 G N 1.201 110.044 108.800 0.071 0.000 2.475 231 G HA2 0.006 3.965 3.960 -0.001 0.000 0.223 231 G HA3 0.006 3.965 3.960 -0.001 0.000 0.223 231 G C -0.879 174.041 174.900 0.032 0.000 1.201 231 G CA -0.276 44.836 45.100 0.021 0.000 0.962 231 G HN 0.632 nan 8.290 nan 0.000 0.586 232 A N -1.680 121.139 122.820 -0.001 0.000 2.608 232 A HA 0.928 5.247 4.320 -0.001 0.000 0.292 232 A C -0.345 177.288 177.584 0.082 0.000 1.066 232 A CA 0.901 52.976 52.037 0.064 0.000 0.676 232 A CB 1.246 20.355 19.000 0.181 0.000 1.277 232 A HN 2.016 nan 8.150 nan 0.000 0.413 233 S N -0.518 115.229 115.700 0.078 0.000 2.634 233 S HA 0.784 5.253 4.470 -0.001 0.000 0.296 233 S C -1.494 172.942 174.600 -0.273 0.000 1.104 233 S CA -0.376 57.781 58.200 -0.072 0.000 0.920 233 S CB 1.519 64.709 63.200 -0.016 0.000 1.111 233 S HN 0.936 nan 8.310 nan 0.000 0.493 234 Y N 1.132 120.919 120.300 -0.855 0.000 2.425 234 Y HA 0.651 5.200 4.550 -0.001 0.000 0.344 234 Y C -2.095 173.236 175.900 -0.947 0.000 0.969 234 Y CA -0.830 56.756 58.100 -0.857 0.000 1.052 234 Y CB 1.024 38.739 38.460 -1.241 0.000 1.215 234 Y HN 0.678 nan 8.280 nan 0.000 0.451 235 Y N 3.790 123.590 120.300 -0.833 0.000 2.421 235 Y HA 0.607 5.156 4.550 -0.001 0.000 0.339 235 Y C -0.257 175.286 175.900 -0.594 0.000 0.996 235 Y CA -0.645 57.151 58.100 -0.506 0.000 1.046 235 Y CB 2.232 40.548 38.460 -0.239 0.000 1.226 235 Y HN 0.662 nan 8.280 nan 0.000 0.445 236 S N 0.387 115.986 115.700 -0.169 0.000 2.671 236 S HA 0.794 5.263 4.470 -0.001 0.000 0.277 236 S C 0.392 175.034 174.600 0.070 0.000 1.165 236 S CA -0.333 57.839 58.200 -0.046 0.000 0.822 236 S CB 1.377 64.614 63.200 0.062 0.000 1.150 236 S HN 0.771 nan 8.310 nan 0.000 0.479 237 A N 1.024 123.895 122.820 0.085 0.000 1.969 237 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 237 A C 1.682 179.331 177.584 0.109 0.000 1.169 237 A CA 1.521 53.610 52.037 0.087 0.000 0.635 237 A CB -1.398 17.647 19.000 0.075 0.000 0.810 237 A HN 0.875 nan 8.150 nan 0.000 0.445 238 N N -0.293 118.491 118.700 0.140 0.000 2.207 238 N HA -0.006 4.733 4.740 -0.001 0.000 0.182 238 N C 0.614 176.241 175.510 0.195 0.000 1.020 238 N CA 1.142 54.288 53.050 0.161 0.000 0.858 238 N CB 0.057 38.653 38.487 0.181 0.000 0.991 238 N HN 0.821 nan 8.380 nan 0.000 0.427 239 E N -0.188 120.164 120.200 0.253 0.000 2.459 239 E HA 0.338 4.688 4.350 -0.001 0.000 0.275 239 E C -1.380 175.374 176.600 0.257 0.000 0.987 239 E CA -0.929 55.648 56.400 0.295 0.000 0.828 239 E CB 1.752 31.695 29.700 0.405 0.000 1.428 239 E HN -0.137 nan 8.360 nan 0.000 0.457 240 Q N 0.852 120.804 119.800 0.254 0.000 2.331 240 Q HA 0.411 4.750 4.340 -0.001 0.000 0.249 240 Q C -2.080 174.002 176.000 0.137 0.000 0.913 240 Q CA -0.586 55.243 55.803 0.043 0.000 0.874 240 Q CB 1.134 29.904 28.738 0.054 0.000 1.384 240 Q HN 0.598 nan 8.270 nan 0.000 0.427 241 F N 0.068 119.992 119.950 -0.042 0.000 2.715 241 F HA 0.770 5.296 4.527 -0.001 0.000 0.318 241 F C -1.396 174.420 175.800 0.027 0.000 1.141 241 F CA -1.059 56.953 58.000 0.019 0.000 0.950 241 F CB 1.286 40.325 39.000 0.066 0.000 1.374 241 F HN 0.583 nan 8.300 nan 0.000 0.477 242 H N 0.226 119.455 119.070 0.266 0.000 2.895 242 H HA 0.785 5.340 4.556 -0.001 0.000 0.373 242 H C -1.868 173.595 175.328 0.225 0.000 1.174 242 H CA -0.836 55.300 56.048 0.147 0.000 1.144 242 H CB 2.243 32.047 29.762 0.070 0.000 1.793 242 H HN 0.895 nan 8.280 nan 0.000 0.551 243 V N 1.011 120.585 119.914 -0.567 0.000 2.709 243 V HA 0.528 4.648 4.120 -0.001 0.000 0.308 243 V C -0.207 175.499 176.094 -0.648 0.000 1.062 243 V CA -0.970 61.106 62.300 -0.373 0.000 0.901 243 V CB 1.605 33.393 31.823 -0.057 0.000 1.003 243 V HN 0.898 nan 8.190 nan 0.000 0.425 244 E N 2.369 122.364 120.200 -0.342 0.000 2.371 244 E HA 0.444 4.793 4.350 -0.001 0.000 0.257 244 E C 0.400 176.860 176.600 -0.233 0.000 1.134 244 E CA -0.177 56.115 56.400 -0.179 0.000 0.919 244 E CB 0.932 30.594 29.700 -0.063 0.000 1.025 244 E HN 1.011 nan 8.360 nan 0.000 0.438 245 S N 0.588 116.225 115.700 -0.105 0.000 2.603 245 S HA 0.172 4.641 4.470 -0.001 0.000 0.268 245 S C -0.699 173.836 174.600 -0.108 0.000 1.317 245 S CA -0.623 57.537 58.200 -0.066 0.000 1.012 245 S CB 0.275 63.507 63.200 0.053 0.000 0.926 245 S HN 0.334 nan 8.310 nan 0.000 0.539 246 Y N 2.327 122.702 120.300 0.125 0.000 2.383 246 Y HA 0.366 4.915 4.550 -0.001 0.000 0.344 246 Y C -1.814 174.210 175.900 0.207 0.000 0.986 246 Y CA -2.147 56.035 58.100 0.137 0.000 1.175 246 Y CB 0.626 39.148 38.460 0.104 0.000 1.152 246 Y HN 0.536 nan 8.280 nan 0.000 0.511 247 P HA 0.102 nan 4.420 nan 0.000 0.271 247 P C -0.669 176.807 177.300 0.294 0.000 1.233 247 P CA 0.253 63.501 63.100 0.245 0.000 0.764 247 P CB 1.000 32.801 31.700 0.168 0.000 0.825 248 V N 0.325 120.380 119.914 0.234 0.000 3.156 248 V HA 0.554 4.673 4.120 -0.001 0.000 0.310 248 V C -0.352 175.819 176.094 0.128 0.000 1.234 248 V CA -0.990 61.439 62.300 0.215 0.000 1.065 248 V CB 2.408 34.369 31.823 0.229 0.000 1.088 248 V HN 0.204 nan 8.190 nan 0.000 0.451 249 E N 1.789 122.048 120.200 0.099 0.000 1.993 249 E HA 0.302 4.652 4.350 -0.001 0.000 0.271 249 E C -0.334 176.291 176.600 0.041 0.000 1.008 249 E CA 0.018 56.454 56.400 0.059 0.000 0.814 249 E CB 1.153 30.878 29.700 0.043 0.000 1.098 249 E HN 0.857 nan 8.360 nan 0.000 0.407 250 E N 1.762 121.987 120.200 0.042 0.000 2.414 250 E HA 0.050 4.399 4.350 -0.001 0.000 0.263 250 E C 0.179 176.783 176.600 0.007 0.000 1.000 250 E CA -0.013 56.405 56.400 0.030 0.000 0.914 250 E CB 0.765 30.491 29.700 0.042 0.000 0.948 250 E HN 0.149 nan 8.360 nan 0.000 0.444 251 V N 2.966 122.875 119.914 -0.008 0.000 3.251 251 V HA 0.128 4.247 4.120 -0.001 0.000 0.239 251 V C -0.414 175.654 176.094 -0.042 0.000 1.332 251 V CA 0.287 62.559 62.300 -0.047 0.000 1.224 251 V CB 1.089 32.871 31.823 -0.069 0.000 1.004 251 V HN 0.732 nan 8.190 nan 0.000 0.464 252 D N 0.153 120.554 120.400 0.002 0.000 2.764 252 D HA 0.307 4.946 4.640 -0.001 0.000 0.227 252 D C -2.503 173.842 176.300 0.074 0.000 1.347 252 D CA -1.266 52.770 54.000 0.060 0.000 0.953 252 D CB 2.781 43.609 40.800 0.047 0.000 1.476 252 D HN 0.083 nan 8.370 nan 0.000 0.585 253 P HA 0.063 nan 4.420 nan 0.000 0.267 253 P C 1.028 178.389 177.300 0.101 0.000 1.289 253 P CA 0.144 63.297 63.100 0.088 0.000 0.866 253 P CB 0.204 31.955 31.700 0.085 0.000 1.309 254 T N -3.393 111.243 114.554 0.135 0.000 2.881 254 T HA -0.043 4.306 4.350 -0.001 0.000 0.270 254 T C 1.840 176.606 174.700 0.110 0.000 1.068 254 T CA 1.592 63.781 62.100 0.149 0.000 1.131 254 T CB -1.016 67.982 68.868 0.216 0.000 0.871 254 T HN 0.128 nan 8.240 nan 0.000 0.479 255 G N -0.386 108.467 108.800 0.089 0.000 3.192 255 G HA2 0.552 4.512 3.960 -0.001 0.000 0.239 255 G HA3 0.552 4.512 3.960 -0.001 0.000 0.239 255 G C 1.477 176.423 174.900 0.077 0.000 1.084 255 G CA 0.376 45.523 45.100 0.079 0.000 0.784 255 G HN 0.600 nan 8.290 nan 0.000 0.540 256 A N 1.122 123.985 122.820 0.070 0.000 1.883 256 A HA 0.096 4.415 4.320 -0.001 0.000 0.217 256 A C 2.599 180.247 177.584 0.106 0.000 1.186 256 A CA 2.262 54.344 52.037 0.075 0.000 0.624 256 A CB -0.931 18.101 19.000 0.052 0.000 0.822 256 A HN 0.487 nan 8.150 nan 0.000 0.444 257 G N -0.405 108.438 108.800 0.071 0.000 2.402 257 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 257 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 257 G C 1.124 176.130 174.900 0.176 0.000 1.162 257 G CA 1.184 46.325 45.100 0.068 0.000 0.777 257 G HN 0.481 nan 8.290 nan 0.000 0.539 258 D N 0.304 120.802 120.400 0.164 0.000 2.097 258 D HA -0.089 4.551 4.640 -0.001 0.000 0.195 258 D C 2.609 179.040 176.300 0.220 0.000 0.989 258 D CA 0.994 55.127 54.000 0.223 0.000 0.827 258 D CB -0.614 40.292 40.800 0.177 0.000 0.966 258 D HN 0.300 nan 8.370 nan 0.000 0.456 259 C N 0.564 119.950 119.300 0.143 0.000 2.446 259 C HA -0.091 4.368 4.460 -0.001 0.000 0.277 259 C C 2.544 177.611 174.990 0.128 0.000 1.275 259 C CA -0.155 58.909 59.018 0.075 0.000 1.727 259 C CB -1.298 26.463 27.740 0.036 0.000 2.010 259 C HN 0.293 nan 8.230 nan 0.000 0.486 260 F N 2.322 122.304 119.950 0.053 0.000 2.126 260 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 260 F C 2.225 178.115 175.800 0.150 0.000 1.096 260 F CA 1.891 59.947 58.000 0.092 0.000 1.255 260 F CB -0.570 38.481 39.000 0.086 0.000 0.997 260 F HN 0.219 nan 8.300 nan 0.000 0.479 261 G N -0.456 108.633 108.800 0.482 0.000 2.404 261 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.215 261 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.215 261 G C 1.873 176.939 174.900 0.276 0.000 1.174 261 G CA 0.613 45.992 45.100 0.465 0.000 0.780 261 G HN 0.593 nan 8.290 nan 0.000 0.537 262 G N 1.010 109.762 108.800 -0.079 0.000 2.422 262 G HA2 0.062 4.021 3.960 -0.001 0.000 0.218 262 G HA3 0.062 4.021 3.960 -0.001 0.000 0.218 262 G C 2.012 176.696 174.900 -0.361 0.000 1.146 262 G CA 1.535 46.205 45.100 -0.717 0.000 0.769 262 G HN 0.640 nan 8.290 nan 0.000 0.547 263 A N 0.523 123.223 122.820 -0.200 0.000 1.873 263 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 263 A C 2.152 179.608 177.584 -0.214 0.000 1.186 263 A CA 1.501 53.417 52.037 -0.200 0.000 0.616 263 A CB -0.844 18.066 19.000 -0.149 0.000 0.823 263 A HN 0.572 nan 8.150 nan 0.000 0.442 264 W N 0.989 122.118 121.300 -0.285 0.000 2.333 264 W HA -0.226 4.433 4.660 -0.001 0.000 0.316 264 W C 1.660 178.099 176.519 -0.135 0.000 1.215 264 W CA 2.120 59.334 57.345 -0.219 0.000 1.278 264 W CB -0.402 28.963 29.460 -0.157 0.000 1.154 264 W HN 0.280 nan 8.180 nan 0.000 0.486 265 I N 1.522 122.096 120.570 0.006 0.000 2.226 265 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 265 I C 2.773 178.728 176.117 -0.270 0.000 1.100 265 I CA 1.801 63.082 61.300 -0.031 0.000 1.374 265 I CB -1.966 36.156 38.000 0.205 0.000 1.057 265 I HN -0.003 nan 8.210 nan 0.000 0.413 266 A N 0.111 122.737 122.820 -0.323 0.000 1.873 266 A HA -0.219 4.101 4.320 -0.001 0.000 0.215 266 A C 2.602 179.892 177.584 -0.489 0.000 1.186 266 A CA 1.825 53.642 52.037 -0.366 0.000 0.616 266 A CB -1.223 17.570 19.000 -0.346 0.000 0.823 266 A HN 0.497 nan 8.150 nan 0.000 0.442 267 C N -0.737 118.171 119.300 -0.652 0.000 2.413 267 C HA -0.080 4.379 4.460 -0.001 0.000 0.276 267 C C 2.881 177.375 174.990 -0.826 0.000 1.248 267 C CA 1.016 59.375 59.018 -1.098 0.000 1.742 267 C CB -1.245 25.750 27.740 -1.242 0.000 2.017 267 C HN 0.506 nan 8.230 nan 0.000 0.481 268 R N 0.391 120.490 120.500 -0.667 0.000 2.096 268 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 268 R C 2.154 178.281 176.300 -0.290 0.000 1.127 268 R CA 1.049 56.873 56.100 -0.460 0.000 0.968 268 R CB -0.701 29.300 30.300 -0.498 0.000 0.861 268 R HN 0.577 nan 8.270 nan 0.000 0.440 269 Q N 0.561 120.159 119.800 -0.336 0.000 2.226 269 Q HA -0.008 4.331 4.340 -0.001 0.000 0.204 269 Q C 1.979 177.868 176.000 -0.186 0.000 0.975 269 Q CA 0.950 56.587 55.803 -0.278 0.000 0.866 269 Q CB -0.065 28.487 28.738 -0.310 0.000 0.915 269 Q HN 0.355 nan 8.270 nan 0.000 0.440 270 L N -0.923 120.168 121.223 -0.221 0.000 2.627 270 L HA 0.123 4.463 4.340 -0.001 0.000 0.233 270 L C 1.051 177.960 176.870 0.065 0.000 1.144 270 L CA 0.474 55.257 54.840 -0.094 0.000 0.892 270 L CB -0.204 41.762 42.059 -0.156 0.000 1.039 270 L HN 0.298 nan 8.230 nan 0.000 0.442 271 G N -0.805 108.009 108.800 0.024 0.000 2.141 271 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.242 271 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.242 271 G C 0.090 175.063 174.900 0.123 0.000 0.982 271 G CA -0.559 44.577 45.100 0.060 0.000 0.662 271 G HN 0.098 nan 8.290 nan 0.000 0.527 272 F N 2.298 122.108 119.950 -0.234 0.000 2.459 272 F HA 0.441 4.967 4.527 -0.001 0.000 0.346 272 F C 1.216 176.876 175.800 -0.232 0.000 1.128 272 F CA -0.868 56.967 58.000 -0.274 0.000 1.268 272 F CB 0.549 39.307 39.000 -0.403 0.000 1.161 272 F HN 0.344 nan 8.300 nan 0.000 0.583 273 D N 0.856 121.236 120.400 -0.034 0.000 2.411 273 D HA 0.376 5.015 4.640 -0.001 0.000 0.251 273 D C 0.925 177.203 176.300 -0.036 0.000 1.201 273 D CA -0.169 53.818 54.000 -0.022 0.000 0.996 273 D CB 0.300 41.096 40.800 -0.008 0.000 1.101 273 D HN 0.492 nan 8.370 nan 0.000 0.504 274 A N -0.136 122.674 122.820 -0.016 0.000 1.917 274 A HA -0.279 4.041 4.320 -0.001 0.000 0.219 274 A C 2.036 179.682 177.584 0.102 0.000 1.182 274 A CA 1.590 53.604 52.037 -0.039 0.000 0.633 274 A CB -1.148 17.638 19.000 -0.357 0.000 0.819 274 A HN 0.731 nan 8.150 nan 0.000 0.448 275 H N -1.240 117.799 119.070 -0.052 0.000 2.321 275 H HA -0.106 4.449 4.556 -0.001 0.000 0.300 275 H C 2.374 177.695 175.328 -0.012 0.000 1.087 275 H CA 1.824 57.735 56.048 -0.228 0.000 1.319 275 H CB -0.136 29.337 29.762 -0.483 0.000 1.379 275 H HN 0.516 nan 8.280 nan 0.000 0.501 276 R N 0.766 121.310 120.500 0.073 0.000 2.075 276 R HA -0.057 4.282 4.340 -0.001 0.000 0.232 276 R C 2.516 178.880 176.300 0.108 0.000 1.126 276 R CA 1.057 57.172 56.100 0.025 0.000 0.963 276 R CB -0.116 30.053 30.300 -0.219 0.000 0.858 276 R HN 0.229 nan 8.270 nan 0.000 0.435 277 A N 1.001 123.848 122.820 0.045 0.000 1.908 277 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 277 A C 2.014 179.695 177.584 0.162 0.000 1.181 277 A CA 1.209 53.163 52.037 -0.138 0.000 0.627 277 A CB -0.546 17.998 19.000 -0.760 0.000 0.818 277 A HN 0.365 nan 8.150 nan 0.000 0.445 278 L N -0.343 121.137 121.223 0.428 0.000 2.093 278 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 278 L C 2.589 179.676 176.870 0.362 0.000 1.085 278 L CA 2.417 57.565 54.840 0.514 0.000 0.755 278 L CB -0.550 41.857 42.059 0.579 0.000 0.904 278 L HN 0.633 nan 8.230 nan 0.000 0.435 279 Q N -1.574 118.443 119.800 0.362 0.000 2.050 279 Q HA -0.254 4.085 4.340 -0.001 0.000 0.202 279 Q C 2.233 178.506 176.000 0.454 0.000 0.980 279 Q CA 2.133 58.175 55.803 0.400 0.000 0.840 279 Q CB -0.424 28.549 28.738 0.393 0.000 0.898 279 Q HN 0.642 nan 8.270 nan 0.000 0.424 280 Y N -0.158 120.236 120.300 0.157 0.000 2.200 280 Y HA -0.200 4.349 4.550 -0.001 0.000 0.290 280 Y C 2.523 178.415 175.900 -0.013 0.000 1.137 280 Y CA 0.396 58.541 58.100 0.075 0.000 1.163 280 Y CB -0.125 38.363 38.460 0.047 0.000 0.988 280 Y HN 0.334 nan 8.280 nan 0.000 0.518 281 A N 0.576 123.437 122.820 0.068 0.000 1.883 281 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 281 A C 1.931 179.462 177.584 -0.088 0.000 1.186 281 A CA 2.160 54.014 52.037 -0.304 0.000 0.624 281 A CB -0.954 17.537 19.000 -0.848 0.000 0.822 281 A HN 0.518 nan 8.150 nan 0.000 0.444 282 N N 0.327 119.147 118.700 0.201 0.000 2.069 282 N HA -0.114 4.625 4.740 -0.001 0.000 0.191 282 N C 1.722 177.483 175.510 0.419 0.000 1.031 282 N CA 2.227 55.559 53.050 0.470 0.000 0.852 282 N CB -0.455 38.297 38.487 0.442 0.000 1.018 282 N HN 0.365 nan 8.380 nan 0.000 0.423 283 A N -0.318 122.691 122.820 0.316 0.000 1.930 283 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 283 A C 2.808 180.267 177.584 -0.209 0.000 1.175 283 A CA 1.447 53.469 52.037 -0.025 0.000 0.627 283 A CB -1.379 17.504 19.000 -0.194 0.000 0.815 283 A HN 0.594 nan 8.150 nan 0.000 0.443 284 C N -0.580 118.664 119.300 -0.093 0.000 2.429 284 C HA 0.043 4.502 4.460 -0.001 0.000 0.277 284 C C 2.931 177.885 174.990 -0.061 0.000 1.262 284 C CA 1.218 60.162 59.018 -0.123 0.000 1.733 284 C CB -1.501 26.194 27.740 -0.075 0.000 2.010 284 C HN 0.597 nan 8.230 nan 0.000 0.483 285 G N -0.186 108.674 108.800 0.101 0.000 2.408 285 G HA2 0.015 3.975 3.960 -0.001 0.000 0.217 285 G HA3 0.015 3.975 3.960 -0.001 0.000 0.217 285 G C 1.948 176.876 174.900 0.047 0.000 1.150 285 G CA 1.041 46.228 45.100 0.146 0.000 0.776 285 G HN 0.740 nan 8.290 nan 0.000 0.542 286 A N 0.598 123.430 122.820 0.020 0.000 1.877 286 A HA 0.117 4.437 4.320 -0.001 0.000 0.216 286 A C 2.413 179.877 177.584 -0.200 0.000 1.186 286 A CA 1.160 53.186 52.037 -0.018 0.000 0.620 286 A CB -0.421 18.636 19.000 0.094 0.000 0.822 286 A HN 0.342 nan 8.150 nan 0.000 0.443 287 L N -0.781 120.176 121.223 -0.443 0.000 2.083 287 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 287 L C 3.103 179.848 176.870 -0.208 0.000 1.083 287 L CA 0.942 55.509 54.840 -0.455 0.000 0.752 287 L CB -0.495 41.221 42.059 -0.572 0.000 0.899 287 L HN 0.457 nan 8.230 nan 0.000 0.433 288 A N 0.084 122.822 122.820 -0.137 0.000 1.908 288 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 288 A C 2.195 179.755 177.584 -0.041 0.000 1.181 288 A CA 1.984 53.980 52.037 -0.068 0.000 0.627 288 A CB -0.987 18.000 19.000 -0.021 0.000 0.818 288 A HN 0.360 nan 8.150 nan 0.000 0.445 289 V N -1.595 118.304 119.914 -0.024 0.000 3.305 289 V HA -0.068 4.052 4.120 -0.001 0.000 0.269 289 V C 1.898 177.985 176.094 -0.011 0.000 1.157 289 V CA 2.059 64.358 62.300 -0.000 0.000 1.157 289 V CB -1.750 30.088 31.823 0.025 0.000 0.772 289 V HN 0.680 nan 8.190 nan 0.000 0.498 290 T N -2.033 112.501 114.554 -0.033 0.000 3.148 290 T HA 0.251 4.600 4.350 -0.001 0.000 0.253 290 T C 0.761 175.437 174.700 -0.040 0.000 1.134 290 T CA 0.017 62.102 62.100 -0.026 0.000 1.051 290 T CB -0.168 68.685 68.868 -0.024 0.000 0.959 290 T HN 0.610 nan 8.240 nan 0.000 0.525 291 R N 0.473 120.943 120.500 -0.050 0.000 2.686 291 R HA 0.583 4.922 4.340 -0.001 0.000 0.283 291 R C -0.480 175.775 176.300 -0.075 0.000 0.978 291 R CA -0.917 55.145 56.100 -0.065 0.000 0.897 291 R CB 1.972 32.232 30.300 -0.068 0.000 1.192 291 R HN 0.154 nan 8.270 nan 0.000 0.457 292 R N 0.449 120.886 120.500 -0.105 0.000 2.637 292 R HA 0.489 4.829 4.340 -0.001 0.000 0.269 292 R C 0.015 176.215 176.300 -0.165 0.000 1.089 292 R CA 0.286 56.311 56.100 -0.125 0.000 1.177 292 R CB 0.829 31.029 30.300 -0.166 0.000 1.091 292 R HN 0.883 nan 8.270 nan 0.000 0.540 293 G N 1.784 110.484 108.800 -0.167 0.000 3.055 293 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.686 293 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.686 293 G C -2.678 172.159 174.900 -0.106 0.000 1.087 293 G CA -1.280 43.652 45.100 -0.280 0.000 0.779 293 G HN 0.352 nan 8.290 nan 0.000 0.599 297 G N 1.705 110.475 108.800 -0.050 0.000 3.126 297 G HA2 0.039 3.999 3.960 -0.001 0.000 0.224 297 G HA3 0.039 3.999 3.960 -0.001 0.000 0.224 297 G C 0.812 175.673 174.900 -0.065 0.000 1.142 297 G CA 0.653 45.719 45.100 -0.058 0.000 0.759 297 G HN 0.134 nan 8.290 nan 0.000 0.550 298 T N -0.680 113.841 114.554 -0.055 0.000 2.900 298 T HA 0.530 4.879 4.350 -0.001 0.000 0.307 298 T C 0.130 174.781 174.700 -0.081 0.000 1.065 298 T CA -0.170 61.890 62.100 -0.067 0.000 1.105 298 T CB 1.666 70.498 68.868 -0.060 0.000 0.979 298 T HN -0.039 nan 8.240 nan 0.000 0.544 299 S N 1.161 116.803 115.700 -0.098 0.000 2.599 299 S HA 0.653 5.122 4.470 -0.001 0.000 0.287 299 S C -0.141 174.403 174.600 -0.093 0.000 1.105 299 S CA -1.285 56.853 58.200 -0.102 0.000 0.899 299 S CB 1.644 64.760 63.200 -0.139 0.000 1.100 299 S HN 0.982 nan 8.310 nan 0.000 0.482 300 R N 0.388 120.841 120.500 -0.078 0.000 2.596 300 R HA 0.648 4.987 4.340 -0.001 0.000 0.267 300 R C -0.281 175.983 176.300 -0.060 0.000 1.026 300 R CA -0.833 55.228 56.100 -0.065 0.000 1.087 300 R CB 0.140 30.411 30.300 -0.048 0.000 1.132 300 R HN 0.368 nan 8.270 nan 0.000 0.531 304 I N 2.324 122.815 120.570 -0.132 0.000 2.226 304 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 304 I C 2.118 178.094 176.117 -0.235 0.000 1.100 304 I CA 1.663 62.834 61.300 -0.216 0.000 1.374 304 I CB -0.160 37.662 38.000 -0.297 0.000 1.057 304 I HN 0.172 nan 8.210 nan 0.000 0.413 305 E N 0.080 120.143 120.200 -0.229 0.000 2.072 305 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 305 E C 2.131 178.681 176.600 -0.085 0.000 0.985 305 E CA 1.725 58.009 56.400 -0.193 0.000 0.801 305 E CB -0.146 29.504 29.700 -0.083 0.000 0.750 305 E HN 0.444 nan 8.360 nan 0.000 0.452 306 T N 1.005 115.537 114.554 -0.036 0.000 2.746 306 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 306 T C 1.484 176.196 174.700 0.021 0.000 1.039 306 T CA 0.983 63.081 62.100 -0.002 0.000 1.142 306 T CB -0.352 68.525 68.868 0.014 0.000 0.866 306 T HN 0.169 nan 8.240 nan 0.000 0.444 307 F N 1.575 121.445 119.950 -0.133 0.000 2.134 307 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 307 F C 1.923 177.610 175.800 -0.189 0.000 1.097 307 F CA 1.010 58.921 58.000 -0.148 0.000 1.264 307 F CB -0.401 38.444 39.000 -0.259 0.000 1.001 307 F HN 0.089 nan 8.300 nan 0.000 0.479 308 I N -0.004 120.448 120.570 -0.195 0.000 2.179 308 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 308 I C 2.500 178.556 176.117 -0.102 0.000 1.088 308 I CA 1.026 62.174 61.300 -0.253 0.000 1.357 308 I CB -0.655 37.250 38.000 -0.158 0.000 1.051 308 I HN 0.188 nan 8.210 nan 0.000 0.409 309 Q N 0.863 120.626 119.800 -0.062 0.000 2.045 309 Q HA -0.227 4.113 4.340 -0.001 0.000 0.206 309 Q C 2.318 178.301 176.000 -0.028 0.000 0.991 309 Q CA 1.737 57.525 55.803 -0.026 0.000 0.851 309 Q CB -0.527 28.198 28.738 -0.022 0.000 0.911 309 Q HN 0.518 nan 8.270 nan 0.000 0.418 310 R N -0.287 120.185 120.500 -0.046 0.000 2.139 310 R HA -0.122 4.218 4.340 -0.001 0.000 0.243 310 R C 0.725 176.950 176.300 -0.124 0.000 1.145 310 R CA 0.831 56.885 56.100 -0.076 0.000 0.976 310 R CB -0.351 29.898 30.300 -0.085 0.000 0.866 310 R HN 0.385 nan 8.270 nan 0.000 0.449 311 H N 0.000 118.935 119.070 -0.225 0.000 2.539 311 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 311 H CA 0.000 55.960 56.048 -0.146 0.000 1.023 311 H CB 0.000 29.673 29.762 -0.148 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496