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 1bd0_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDFHRDTWAE VDLDAIYDNV ENLRRLLPDD THIMAVVKAN AYGHGDVQVA DATA SEQUENCE RTALEAGASR LAVAFLDEAL ALREKGIEAP ILVLGASRPA DAALAAQQRI DATA SEQUENCE ALTVFRSDWL EEASALYSGP FPIHFHLKMD TGMGRLGVKD EEETKRIVAL DATA SEQUENCE IERHPHFVLE GLYTHFATAD EVNTDYFSYQ YTRFLHMLEW LPSRPPLVHC DATA SEQUENCE ANSAASLRFP DRTFNMVRFG IAMYGLAPSP GIKPLLPYPL KEAFSLHSRL DATA SEQUENCE VHVKKLQPGE KVSYGATYTA QTEEWIGTIP IGYADGWLRR LQHFHVLVDG DATA SEQUENCE QKAPIVGRIC MDQCMIRLPG PLPVGTKVTL IGRQGDEVIS IDDVARHLET DATA SEQUENCE INYEVPCTIS YRVPRIFFRH KRIMEVRNAI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.548 175.510 0.064 0.000 1.280 2 N CA 0.000 53.083 53.050 0.055 0.000 0.885 2 N CB 0.000 38.535 38.487 0.079 0.000 1.341 3 D N 1.441 121.854 120.400 0.021 0.000 2.569 3 D HA 0.649 5.289 4.640 -0.000 0.000 0.266 3 D C -0.622 175.666 176.300 -0.021 0.000 1.164 3 D CA -0.293 53.660 54.000 -0.079 0.000 1.071 3 D CB 0.811 41.446 40.800 -0.275 0.000 1.183 3 D HN 0.260 nan 8.370 nan 0.000 0.613 4 F N -3.952 115.762 119.950 -0.393 0.000 2.645 4 F HA 0.510 5.037 4.527 -0.000 0.000 0.310 4 F C -0.331 175.087 175.800 -0.637 0.000 1.102 4 F CA -0.994 56.784 58.000 -0.371 0.000 0.952 4 F CB 1.579 40.494 39.000 -0.142 0.000 1.326 4 F HN 0.296 nan 8.300 nan 0.000 0.456 5 H N 0.609 119.764 119.070 0.141 0.000 2.492 5 H HA 0.359 4.915 4.556 -0.000 0.000 0.264 5 H C -0.638 174.750 175.328 0.101 0.000 1.150 5 H CA -0.198 55.873 56.048 0.039 0.000 0.962 5 H CB 0.648 30.419 29.762 0.014 0.000 1.766 5 H HN 0.651 nan 8.280 nan 0.000 0.589 6 R N 0.829 121.492 120.500 0.271 0.000 2.673 6 R HA 0.161 4.501 4.340 -0.000 0.000 0.281 6 R C -1.178 175.327 176.300 0.341 0.000 0.991 6 R CA -0.578 55.662 56.100 0.233 0.000 0.896 6 R CB 1.431 31.837 30.300 0.176 0.000 1.201 6 R HN -0.093 nan 8.270 nan 0.000 0.457 7 D N 2.832 123.398 120.400 0.277 0.000 3.032 7 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 7 D C -0.868 175.714 176.300 0.470 0.000 1.196 7 D CA 0.556 54.805 54.000 0.416 0.000 0.927 7 D CB 0.680 41.658 40.800 0.298 0.000 1.129 7 D HN 0.367 nan 8.370 nan 0.000 0.458 8 T N 0.697 115.506 114.554 0.425 0.000 2.921 8 T HA 0.543 4.893 4.350 -0.000 0.000 0.297 8 T C -0.880 173.907 174.700 0.145 0.000 1.013 8 T CA -0.887 61.283 62.100 0.115 0.000 0.990 8 T CB 1.412 70.249 68.868 -0.052 0.000 1.023 8 T HN 0.317 nan 8.240 nan 0.000 0.447 9 W N 1.519 122.698 121.300 -0.201 0.000 3.153 9 W HA 0.819 5.479 4.660 -0.000 0.000 0.316 9 W C -1.698 174.673 176.519 -0.246 0.000 1.255 9 W CA -1.391 55.754 57.345 -0.332 0.000 1.192 9 W CB 0.522 29.716 29.460 -0.443 0.000 1.400 9 W HN 0.790 nan 8.180 nan 0.000 0.568 10 A N 1.324 124.011 122.820 -0.221 0.000 2.320 10 A HA 0.822 5.141 4.320 -0.000 0.000 0.334 10 A C -1.005 176.428 177.584 -0.252 0.000 1.147 10 A CA -0.810 50.952 52.037 -0.458 0.000 0.820 10 A CB 1.426 20.043 19.000 -0.640 0.000 1.218 10 A HN 0.679 nan 8.150 nan 0.000 0.482 11 E N 0.170 120.183 120.200 -0.311 0.000 2.222 11 E HA 0.540 4.890 4.350 -0.000 0.000 0.267 11 E C -1.584 174.898 176.600 -0.196 0.000 0.884 11 E CA -0.657 55.719 56.400 -0.039 0.000 0.764 11 E CB 2.388 32.248 29.700 0.266 0.000 1.169 11 E HN 0.339 nan 8.360 nan 0.000 0.413 12 V N 2.644 122.500 119.914 -0.096 0.000 2.444 12 V HA 0.137 4.256 4.120 -0.000 0.000 0.294 12 V C -0.640 175.613 176.094 0.264 0.000 1.022 12 V CA -0.818 61.512 62.300 0.049 0.000 0.850 12 V CB 1.704 33.533 31.823 0.011 0.000 0.992 12 V HN 0.641 nan 8.190 nan 0.000 0.426 13 D N 4.373 124.924 120.400 0.252 0.000 2.422 13 D HA 0.259 4.898 4.640 -0.000 0.000 0.227 13 D C 1.011 177.454 176.300 0.239 0.000 1.190 13 D CA -0.070 54.074 54.000 0.239 0.000 0.905 13 D CB 1.109 41.988 40.800 0.132 0.000 1.034 13 D HN 0.475 nan 8.370 nan 0.000 0.507 14 L N 2.306 123.685 121.223 0.260 0.000 2.362 14 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 14 L C 1.407 178.361 176.870 0.140 0.000 1.134 14 L CA 0.520 55.483 54.840 0.203 0.000 0.807 14 L CB 0.009 42.173 42.059 0.176 0.000 0.927 14 L HN 0.266 nan 8.230 nan 0.000 0.447 15 D N 0.367 120.829 120.400 0.102 0.000 2.183 15 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 15 D C 2.249 178.630 176.300 0.135 0.000 0.969 15 D CA 1.311 55.349 54.000 0.063 0.000 0.842 15 D CB 0.162 40.975 40.800 0.022 0.000 0.957 15 D HN 0.292 nan 8.370 nan 0.000 0.484 16 A N 1.143 124.042 122.820 0.131 0.000 1.873 16 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 16 A C 2.192 179.853 177.584 0.128 0.000 1.186 16 A CA 0.650 52.764 52.037 0.129 0.000 0.616 16 A CB -0.443 18.633 19.000 0.127 0.000 0.823 16 A HN 0.083 nan 8.150 nan 0.000 0.442 17 I N -1.396 119.248 120.570 0.123 0.000 2.127 17 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 17 I C 2.419 178.586 176.117 0.084 0.000 1.075 17 I CA 1.881 63.215 61.300 0.057 0.000 1.334 17 I CB -1.501 36.536 38.000 0.062 0.000 1.040 17 I HN 0.540 nan 8.210 nan 0.000 0.405 18 Y N 2.258 122.563 120.300 0.009 0.000 2.081 18 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 18 Y C 2.382 178.285 175.900 0.004 0.000 1.163 18 Y CA 2.166 60.266 58.100 -0.001 0.000 1.135 18 Y CB -0.328 38.123 38.460 -0.014 0.000 0.970 18 Y HN 0.246 nan 8.280 nan 0.000 0.498 19 D N -0.335 120.221 120.400 0.261 0.000 2.144 19 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 19 D C 1.792 178.122 176.300 0.049 0.000 0.984 19 D CA 1.335 55.424 54.000 0.148 0.000 0.834 19 D CB -0.449 40.436 40.800 0.141 0.000 0.955 19 D HN 0.412 nan 8.370 nan 0.000 0.465 20 N N 0.204 118.974 118.700 0.117 0.000 2.120 20 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 20 N C 1.999 177.645 175.510 0.226 0.000 1.024 20 N CA 0.494 53.688 53.050 0.240 0.000 0.852 20 N CB -0.381 38.237 38.487 0.219 0.000 1.003 20 N HN 0.108 nan 8.380 nan 0.000 0.424 21 V N 1.442 121.412 119.914 0.093 0.000 2.283 21 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 21 V C 2.374 178.337 176.094 -0.219 0.000 1.039 21 V CA 1.446 63.724 62.300 -0.037 0.000 1.016 21 V CB -0.501 31.264 31.823 -0.097 0.000 0.650 21 V HN 0.329 nan 8.190 nan 0.000 0.449 22 E N 0.368 120.396 120.200 -0.287 0.000 2.118 22 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 22 E C 2.009 178.449 176.600 -0.266 0.000 0.992 22 E CA 1.826 58.047 56.400 -0.299 0.000 0.804 22 E CB -0.210 29.314 29.700 -0.292 0.000 0.741 22 E HN 0.703 nan 8.360 nan 0.000 0.458 23 N N -0.217 118.289 118.700 -0.324 0.000 2.309 23 N HA -0.150 4.590 4.740 -0.000 0.000 0.182 23 N C 1.815 177.006 175.510 -0.531 0.000 1.018 23 N CA 0.470 53.167 53.050 -0.587 0.000 0.876 23 N CB 0.023 37.822 38.487 -1.146 0.000 0.972 23 N HN 0.132 nan 8.380 nan 0.000 0.434 24 L N 1.168 122.197 121.223 -0.323 0.000 2.131 24 L HA 0.042 4.382 4.340 -0.000 0.000 0.206 24 L C 2.178 178.906 176.870 -0.236 0.000 1.087 24 L CA 1.301 55.992 54.840 -0.248 0.000 0.767 24 L CB -0.335 41.371 42.059 -0.587 0.000 0.917 24 L HN -0.089 nan 8.230 nan 0.000 0.441 25 R N 0.014 120.366 120.500 -0.246 0.000 2.127 25 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 25 R C 2.233 178.446 176.300 -0.145 0.000 1.134 25 R CA 1.646 57.633 56.100 -0.189 0.000 0.975 25 R CB -0.277 29.910 30.300 -0.188 0.000 0.865 25 R HN 0.394 nan 8.270 nan 0.000 0.447 26 R N -0.538 119.869 120.500 -0.155 0.000 2.119 26 R HA -0.012 4.328 4.340 -0.000 0.000 0.222 26 R C 2.064 178.310 176.300 -0.091 0.000 1.088 26 R CA 1.042 57.071 56.100 -0.119 0.000 0.984 26 R CB -0.406 29.812 30.300 -0.135 0.000 0.884 26 R HN 0.166 nan 8.270 nan 0.000 0.447 27 L N 0.885 122.052 121.223 -0.093 0.000 2.156 27 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 27 L C 0.502 177.352 176.870 -0.033 0.000 1.095 27 L CA 1.395 56.211 54.840 -0.040 0.000 0.770 27 L CB 0.026 42.091 42.059 0.009 0.000 0.914 27 L HN -0.013 nan 8.230 nan 0.000 0.439 28 L N -0.183 121.007 121.223 -0.056 0.000 2.375 28 L HA 0.406 4.746 4.340 -0.000 0.000 0.268 28 L C -2.066 174.779 176.870 -0.041 0.000 1.058 28 L CA -2.173 52.644 54.840 -0.038 0.000 0.803 28 L CB 0.120 42.149 42.059 -0.050 0.000 1.212 28 L HN -0.126 nan 8.230 nan 0.000 0.451 29 P HA 0.130 nan 4.420 nan 0.000 0.274 29 P C -0.493 176.779 177.300 -0.046 0.000 1.231 29 P CA -0.380 62.704 63.100 -0.026 0.000 0.790 29 P CB 0.588 32.284 31.700 -0.008 0.000 0.951 30 D N 0.310 120.680 120.400 -0.050 0.000 2.271 30 D HA -0.200 4.439 4.640 -0.000 0.000 0.207 30 D C 1.372 177.617 176.300 -0.092 0.000 0.983 30 D CA 1.356 55.313 54.000 -0.071 0.000 0.878 30 D CB -0.317 40.450 40.800 -0.055 0.000 0.920 30 D HN 0.566 nan 8.370 nan 0.000 0.479 31 D N -0.187 120.179 120.400 -0.057 0.000 2.162 31 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 31 D C 0.319 176.589 176.300 -0.050 0.000 0.967 31 D CA 0.552 54.526 54.000 -0.044 0.000 0.840 31 D CB -0.585 40.222 40.800 0.012 0.000 0.972 31 D HN -0.019 nan 8.370 nan 0.000 0.482 32 T N 1.139 115.681 114.554 -0.020 0.000 2.817 32 T HA 0.104 4.454 4.350 -0.000 0.000 0.295 32 T C -0.362 174.319 174.700 -0.033 0.000 0.958 32 T CA -0.040 62.082 62.100 0.036 0.000 1.157 32 T CB 0.383 69.280 68.868 0.049 0.000 0.898 32 T HN 0.154 nan 8.240 nan 0.000 0.536 33 H N 1.623 120.693 119.070 -0.001 0.000 2.551 33 H HA 0.471 5.027 4.556 -0.000 0.000 0.358 33 H C 0.219 175.524 175.328 -0.039 0.000 1.151 33 H CA -0.442 55.589 56.048 -0.029 0.000 1.374 33 H CB 0.597 30.337 29.762 -0.038 0.000 1.473 33 H HN 0.483 nan 8.280 nan 0.000 0.574 34 I N 2.610 123.214 120.570 0.058 0.000 2.382 34 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 34 I C -0.460 175.668 176.117 0.019 0.000 1.002 34 I CA -0.305 60.996 61.300 0.001 0.000 1.135 34 I CB 1.035 38.986 38.000 -0.082 0.000 1.288 34 I HN 0.385 nan 8.210 nan 0.000 0.448 35 M N 6.710 126.324 119.600 0.024 0.000 2.055 35 M HA 0.514 4.994 4.480 -0.000 0.000 0.347 35 M C -0.207 176.115 176.300 0.036 0.000 1.123 35 M CA -0.514 54.780 55.300 -0.010 0.000 1.035 35 M CB 0.911 33.462 32.600 -0.082 0.000 1.484 35 M HN 0.677 nan 8.290 nan 0.000 0.428 36 A N 5.178 128.008 122.820 0.017 0.000 2.444 36 A HA 0.418 4.738 4.320 -0.000 0.000 0.273 36 A C -0.293 177.285 177.584 -0.010 0.000 1.136 36 A CA -0.460 51.584 52.037 0.011 0.000 0.799 36 A CB -0.088 18.896 19.000 -0.026 0.000 1.081 36 A HN 0.678 nan 8.150 nan 0.000 0.509 37 V N 4.758 124.666 119.914 -0.009 0.000 2.387 37 V HA 0.168 4.288 4.120 -0.000 0.000 0.260 37 V C 0.898 177.013 176.094 0.035 0.000 1.054 37 V CA 0.411 62.731 62.300 0.034 0.000 0.967 37 V CB 0.682 32.569 31.823 0.106 0.000 1.036 37 V HN 0.915 nan 8.190 nan 0.000 0.481 38 V N 2.523 122.482 119.914 0.077 0.000 3.006 38 V HA 0.295 4.415 4.120 -0.000 0.000 0.357 38 V C 0.759 176.949 176.094 0.160 0.000 1.377 38 V CA -0.691 61.686 62.300 0.128 0.000 1.198 38 V CB -0.614 31.256 31.823 0.079 0.000 1.216 38 V HN 0.822 nan 8.190 nan 0.000 0.520 39 K N 0.931 121.454 120.400 0.205 0.000 2.187 39 K HA 0.606 4.926 4.320 -0.000 0.000 0.247 39 K C 0.717 177.443 176.600 0.210 0.000 1.019 39 K CA 0.300 56.676 56.287 0.149 0.000 0.893 39 K CB 0.591 33.174 32.500 0.138 0.000 1.025 39 K HN 1.195 nan 8.250 nan 0.000 0.500 40 A N 1.270 124.156 122.820 0.110 0.000 2.791 40 A HA -0.240 4.080 4.320 -0.000 0.000 0.292 40 A C 0.355 178.019 177.584 0.134 0.000 1.487 40 A CA 1.086 53.188 52.037 0.109 0.000 0.760 40 A CB -2.512 16.524 19.000 0.059 0.000 1.031 40 A HN 1.095 nan 8.150 nan 0.000 0.503 41 N N -2.399 116.371 118.700 0.116 0.000 2.725 41 N HA 0.078 4.818 4.740 -0.000 0.000 0.251 41 N C 0.424 176.056 175.510 0.202 0.000 1.031 41 N CA 2.372 55.507 53.050 0.140 0.000 0.720 41 N CB -1.602 36.971 38.487 0.142 0.000 0.930 41 N HN 2.391 nan 8.380 nan 0.000 0.543 42 A N 0.461 123.415 122.820 0.223 0.000 2.667 42 A HA -0.202 4.118 4.320 -0.000 0.000 0.298 42 A C 0.601 178.266 177.584 0.135 0.000 1.483 42 A CA 1.130 53.328 52.037 0.268 0.000 0.738 42 A CB -2.328 16.880 19.000 0.346 0.000 1.067 42 A HN 1.326 nan 8.150 nan 0.000 0.451 43 Y N -2.775 117.447 120.300 -0.131 0.000 3.225 43 Y HA -0.142 4.408 4.550 -0.000 0.000 0.211 43 Y C 1.936 177.775 175.900 -0.100 0.000 1.223 43 Y CA 1.899 59.856 58.100 -0.238 0.000 1.284 43 Y CB -1.903 36.142 38.460 -0.691 0.000 1.367 43 Y HN 2.403 nan 8.280 nan 0.000 0.566 44 G N -1.607 107.272 108.800 0.132 0.000 2.162 44 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.260 44 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.260 44 G C 0.573 175.558 174.900 0.142 0.000 0.976 44 G CA 0.692 45.835 45.100 0.072 0.000 0.655 44 G HN 0.649 nan 8.290 nan 0.000 0.533 45 H N -0.103 119.075 119.070 0.180 0.000 2.592 45 H HA 0.468 5.024 4.556 -0.000 0.000 0.265 45 H C 1.507 177.088 175.328 0.421 0.000 0.955 45 H CA 1.362 57.613 56.048 0.338 0.000 1.175 45 H CB 0.910 30.899 29.762 0.379 0.000 1.433 45 H HN 1.443 nan 8.280 nan 0.000 0.537 46 G N 1.447 110.517 108.800 0.449 0.000 3.435 46 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.683 46 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.683 46 G C 0.214 175.270 174.900 0.260 0.000 1.189 46 G CA -0.050 45.297 45.100 0.411 0.000 1.069 46 G HN 0.315 nan 8.290 nan 0.000 0.508 47 D N 1.357 121.856 120.400 0.165 0.000 2.084 47 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 47 D C 2.574 178.900 176.300 0.043 0.000 0.985 47 D CA 2.287 56.349 54.000 0.102 0.000 0.826 47 D CB -0.803 40.035 40.800 0.064 0.000 0.978 47 D HN 0.954 nan 8.370 nan 0.000 0.456 48 V N 0.166 120.080 119.914 -0.001 0.000 2.237 48 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 48 V C 2.641 178.683 176.094 -0.088 0.000 1.046 48 V CA 1.955 64.226 62.300 -0.048 0.000 1.007 48 V CB -1.502 30.277 31.823 -0.074 0.000 0.638 48 V HN 0.020 nan 8.190 nan 0.000 0.445 49 Q N 0.625 120.309 119.800 -0.194 0.000 2.077 49 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 49 Q C 2.247 178.203 176.000 -0.074 0.000 0.989 49 Q CA 2.323 57.949 55.803 -0.295 0.000 0.853 49 Q CB -1.011 27.199 28.738 -0.879 0.000 0.907 49 Q HN 0.576 nan 8.270 nan 0.000 0.418 50 V N 0.292 120.231 119.914 0.041 0.000 2.453 50 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 50 V C 2.079 178.186 176.094 0.021 0.000 1.048 50 V CA 1.468 63.819 62.300 0.084 0.000 1.049 50 V CB -1.025 30.901 31.823 0.172 0.000 0.672 50 V HN 0.434 nan 8.190 nan 0.000 0.457 51 A N 0.139 122.966 122.820 0.012 0.000 1.877 51 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 51 A C 2.392 179.969 177.584 -0.011 0.000 1.186 51 A CA 1.700 53.733 52.037 -0.006 0.000 0.620 51 A CB -0.470 18.525 19.000 -0.009 0.000 0.822 51 A HN 0.468 nan 8.150 nan 0.000 0.443 52 R N -0.929 119.562 120.500 -0.016 0.000 2.082 52 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 52 R C 2.369 178.679 176.300 0.017 0.000 1.136 52 R CA 1.998 58.093 56.100 -0.008 0.000 0.935 52 R CB -1.142 29.143 30.300 -0.025 0.000 0.842 52 R HN 0.541 nan 8.270 nan 0.000 0.430 53 T N 1.193 115.765 114.554 0.030 0.000 2.665 53 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 53 T C 1.961 176.695 174.700 0.057 0.000 1.035 53 T CA 1.675 63.827 62.100 0.087 0.000 1.151 53 T CB -0.380 68.547 68.868 0.099 0.000 0.862 53 T HN 0.439 nan 8.240 nan 0.000 0.438 54 A N 1.161 123.980 122.820 -0.003 0.000 1.883 54 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 54 A C 2.351 179.895 177.584 -0.067 0.000 1.186 54 A CA 1.402 53.406 52.037 -0.055 0.000 0.624 54 A CB -0.933 18.035 19.000 -0.054 0.000 0.822 54 A HN 0.489 nan 8.150 nan 0.000 0.444 55 L N -0.951 120.253 121.223 -0.032 0.000 2.046 55 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 55 L C 2.627 179.483 176.870 -0.023 0.000 1.077 55 L CA 1.779 56.602 54.840 -0.028 0.000 0.747 55 L CB -0.614 41.438 42.059 -0.011 0.000 0.896 55 L HN 0.472 nan 8.230 nan 0.000 0.432 56 E N -0.034 120.179 120.200 0.022 0.000 2.118 56 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 56 E C 2.150 178.766 176.600 0.026 0.000 0.992 56 E CA 1.184 57.640 56.400 0.094 0.000 0.804 56 E CB -0.131 29.699 29.700 0.218 0.000 0.741 56 E HN 0.506 nan 8.360 nan 0.000 0.458 57 A N -0.420 122.260 122.820 -0.235 0.000 2.167 57 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 57 A C 1.691 179.034 177.584 -0.402 0.000 1.151 57 A CA 1.169 52.753 52.037 -0.756 0.000 0.735 57 A CB 0.146 18.501 19.000 -1.076 0.000 0.802 57 A HN 0.378 nan 8.150 nan 0.000 0.467 58 G N -2.934 105.737 108.800 -0.216 0.000 2.559 58 G HA2 0.299 4.259 3.960 -0.000 0.000 0.202 58 G HA3 0.299 4.259 3.960 -0.000 0.000 0.202 58 G C 0.240 175.066 174.900 -0.123 0.000 0.992 58 G CA 0.018 45.020 45.100 -0.163 0.000 0.764 58 G HN 1.218 nan 8.290 nan 0.000 0.525 59 A N 0.746 123.505 122.820 -0.101 0.000 2.354 59 A HA 0.741 5.061 4.320 -0.000 0.000 0.269 59 A C 1.359 178.925 177.584 -0.030 0.000 1.109 59 A CA 0.893 52.895 52.037 -0.059 0.000 0.800 59 A CB 0.797 19.770 19.000 -0.045 0.000 1.045 59 A HN 1.300 nan 8.150 nan 0.000 0.489 60 S N 1.423 117.127 115.700 0.007 0.000 2.512 60 S HA 0.286 4.756 4.470 -0.000 0.000 0.216 60 S C 0.732 175.349 174.600 0.029 0.000 1.006 60 S CA -0.260 57.968 58.200 0.046 0.000 0.915 60 S CB 0.196 63.493 63.200 0.161 0.000 0.824 60 S HN 0.736 nan 8.310 nan 0.000 0.497 61 R N -0.197 120.302 120.500 -0.001 0.000 2.869 61 R HA 0.758 5.098 4.340 -0.000 0.000 0.263 61 R C -1.657 174.612 176.300 -0.053 0.000 1.066 61 R CA -0.847 55.224 56.100 -0.047 0.000 0.960 61 R CB 1.265 31.508 30.300 -0.095 0.000 1.221 61 R HN 0.104 nan 8.270 nan 0.000 0.474 62 L N 0.122 121.301 121.223 -0.072 0.000 2.393 62 L HA 0.844 5.184 4.340 -0.000 0.000 0.260 62 L C -0.953 175.866 176.870 -0.084 0.000 1.002 62 L CA -1.032 53.771 54.840 -0.061 0.000 0.818 62 L CB 2.305 44.336 42.059 -0.048 0.000 1.369 62 L HN 0.743 nan 8.230 nan 0.000 0.412 63 A N 1.308 124.092 122.820 -0.060 0.000 2.422 63 A HA 0.898 5.218 4.320 -0.000 0.000 0.302 63 A C -0.860 176.708 177.584 -0.028 0.000 1.041 63 A CA -0.568 51.429 52.037 -0.067 0.000 0.708 63 A CB 1.914 20.873 19.000 -0.069 0.000 1.257 63 A HN 0.539 nan 8.150 nan 0.000 0.414 64 V N -1.467 118.422 119.914 -0.042 0.000 3.164 64 V HA 0.918 5.038 4.120 -0.000 0.000 0.313 64 V C 0.962 177.045 176.094 -0.019 0.000 1.188 64 V CA -0.049 62.224 62.300 -0.045 0.000 1.058 64 V CB 1.038 32.790 31.823 -0.118 0.000 1.110 64 V HN 1.496 nan 8.190 nan 0.000 0.453 65 A N 0.351 123.153 122.820 -0.030 0.000 1.878 65 A HA 0.576 4.896 4.320 -0.000 0.000 0.213 65 A C 0.669 178.391 177.584 0.230 0.000 1.192 65 A CA 1.555 53.661 52.037 0.116 0.000 0.619 65 A CB -0.375 18.775 19.000 0.250 0.000 0.837 65 A HN 1.443 nan 8.150 nan 0.000 0.446 66 F N -5.334 114.633 119.950 0.027 0.000 2.664 66 F HA 0.620 5.147 4.527 -0.000 0.000 0.317 66 F C 0.299 176.115 175.800 0.027 0.000 1.108 66 F CA -1.348 56.671 58.000 0.031 0.000 0.957 66 F CB 0.396 39.416 39.000 0.034 0.000 1.365 66 F HN -0.068 nan 8.300 nan 0.000 0.475 67 L N 1.710 123.058 121.223 0.209 0.000 2.010 67 L HA -0.208 4.132 4.340 -0.000 0.000 0.219 67 L C 1.474 178.356 176.870 0.019 0.000 1.077 67 L CA 2.377 57.274 54.840 0.094 0.000 0.773 67 L CB -1.258 40.880 42.059 0.132 0.000 0.892 67 L HN 0.839 nan 8.230 nan 0.000 0.436 68 D N -0.851 119.614 120.400 0.108 0.000 2.158 68 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 68 D C 2.028 178.233 176.300 -0.158 0.000 0.995 68 D CA 1.621 55.642 54.000 0.034 0.000 0.846 68 D CB -0.102 40.842 40.800 0.240 0.000 0.941 68 D HN 0.562 nan 8.370 nan 0.000 0.456 69 E N 0.172 120.105 120.200 -0.446 0.000 2.106 69 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 69 E C 2.128 178.610 176.600 -0.196 0.000 0.984 69 E CA 0.855 57.025 56.400 -0.384 0.000 0.806 69 E CB -0.064 29.288 29.700 -0.580 0.000 0.750 69 E HN 0.305 nan 8.360 nan 0.000 0.458 70 A N 1.154 123.877 122.820 -0.162 0.000 1.929 70 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 70 A C 2.175 179.717 177.584 -0.070 0.000 1.176 70 A CA 0.720 52.699 52.037 -0.097 0.000 0.628 70 A CB -0.452 18.500 19.000 -0.079 0.000 0.816 70 A HN 0.097 nan 8.150 nan 0.000 0.444 71 L N -0.717 120.470 121.223 -0.060 0.000 2.093 71 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 71 L C 2.993 179.843 176.870 -0.034 0.000 1.085 71 L CA 0.948 55.765 54.840 -0.039 0.000 0.755 71 L CB -0.497 41.550 42.059 -0.019 0.000 0.904 71 L HN 0.410 nan 8.230 nan 0.000 0.435 72 A N -0.070 122.726 122.820 -0.040 0.000 1.969 72 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 72 A C 2.284 179.852 177.584 -0.026 0.000 1.169 72 A CA 1.163 53.184 52.037 -0.027 0.000 0.635 72 A CB -0.483 18.500 19.000 -0.029 0.000 0.810 72 A HN 0.338 nan 8.150 nan 0.000 0.445 73 L N -1.193 120.008 121.223 -0.037 0.000 2.044 73 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 73 L C 2.886 179.738 176.870 -0.029 0.000 1.075 73 L CA 0.913 55.734 54.840 -0.032 0.000 0.747 73 L CB -0.428 41.607 42.059 -0.040 0.000 0.903 73 L HN 0.310 nan 8.230 nan 0.000 0.435 74 R N 0.131 120.611 120.500 -0.033 0.000 2.091 74 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 74 R C 2.017 178.304 176.300 -0.021 0.000 1.136 74 R CA 1.539 57.622 56.100 -0.029 0.000 0.959 74 R CB -0.556 29.722 30.300 -0.036 0.000 0.856 74 R HN 0.478 nan 8.270 nan 0.000 0.437 75 E N 1.070 121.260 120.200 -0.018 0.000 2.204 75 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 75 E C 1.011 177.606 176.600 -0.008 0.000 0.990 75 E CA 1.147 57.541 56.400 -0.010 0.000 0.821 75 E CB 0.134 29.831 29.700 -0.006 0.000 0.750 75 E HN 0.170 nan 8.360 nan 0.000 0.477 76 K N -1.136 119.257 120.400 -0.011 0.000 2.487 76 K HA 0.084 4.404 4.320 -0.000 0.000 0.192 76 K C 0.887 177.478 176.600 -0.015 0.000 1.027 76 K CA 0.458 56.738 56.287 -0.012 0.000 1.054 76 K CB 0.590 33.082 32.500 -0.014 0.000 0.824 76 K HN 0.331 nan 8.250 nan 0.000 0.510 77 G N 0.697 109.488 108.800 -0.014 0.000 2.232 77 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.226 77 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.226 77 G C 0.080 174.971 174.900 -0.015 0.000 0.996 77 G CA -0.526 44.566 45.100 -0.013 0.000 0.626 77 G HN 0.114 nan 8.290 nan 0.000 0.509 78 I N 2.382 122.940 120.570 -0.020 0.000 2.662 78 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 78 I C 1.180 177.284 176.117 -0.021 0.000 1.161 78 I CA 0.707 61.994 61.300 -0.021 0.000 1.415 78 I CB 0.458 38.443 38.000 -0.026 0.000 1.385 78 I HN 0.422 nan 8.210 nan 0.000 0.552 79 E N 4.550 124.739 120.200 -0.017 0.000 2.538 79 E HA 0.295 4.645 4.350 -0.000 0.000 0.207 79 E C 0.439 177.028 176.600 -0.019 0.000 1.002 79 E CA -0.247 56.144 56.400 -0.015 0.000 0.952 79 E CB 0.689 30.385 29.700 -0.006 0.000 1.031 79 E HN 0.660 nan 8.360 nan 0.000 0.476 80 A N 2.800 125.606 122.820 -0.023 0.000 2.287 80 A HA 0.436 4.756 4.320 -0.000 0.000 0.273 80 A C -2.366 175.193 177.584 -0.043 0.000 1.091 80 A CA -1.336 50.684 52.037 -0.028 0.000 0.817 80 A CB -0.123 18.863 19.000 -0.025 0.000 1.069 80 A HN -0.130 nan 8.150 nan 0.000 0.492 81 P HA 0.317 nan 4.420 nan 0.000 0.265 81 P C -1.003 176.243 177.300 -0.089 0.000 1.193 81 P CA 0.646 63.698 63.100 -0.080 0.000 0.765 81 P CB 0.259 31.901 31.700 -0.097 0.000 0.823 82 I N 2.991 123.502 120.570 -0.099 0.000 2.533 82 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 82 I C -0.660 175.377 176.117 -0.133 0.000 1.056 82 I CA -1.035 60.202 61.300 -0.105 0.000 1.057 82 I CB 2.020 39.971 38.000 -0.082 0.000 1.240 82 I HN 0.141 nan 8.210 nan 0.000 0.423 83 L N 7.664 128.786 121.223 -0.169 0.000 2.313 83 L HA 0.578 4.918 4.340 -0.000 0.000 0.283 83 L C -0.863 175.928 176.870 -0.132 0.000 1.013 83 L CA -0.422 54.290 54.840 -0.213 0.000 0.816 83 L CB 1.782 43.596 42.059 -0.408 0.000 1.236 83 L HN 0.323 nan 8.230 nan 0.000 0.419 84 V N 7.083 126.952 119.914 -0.075 0.000 2.408 84 V HA 0.124 4.244 4.120 -0.000 0.000 0.267 84 V C 1.311 177.418 176.094 0.021 0.000 1.047 84 V CA -0.069 62.222 62.300 -0.014 0.000 0.937 84 V CB 1.070 32.908 31.823 0.026 0.000 0.999 84 V HN 0.853 nan 8.190 nan 0.000 0.472 85 L N 4.187 125.430 121.223 0.034 0.000 2.240 85 L HA 0.154 4.494 4.340 -0.000 0.000 0.211 85 L C 1.649 178.582 176.870 0.104 0.000 1.106 85 L CA 1.141 56.030 54.840 0.082 0.000 0.793 85 L CB -0.312 41.775 42.059 0.046 0.000 0.927 85 L HN 0.788 nan 8.230 nan 0.000 0.446 86 G N -0.774 108.088 108.800 0.103 0.000 2.606 86 G HA2 0.597 4.557 3.960 -0.000 0.000 0.262 86 G HA3 0.597 4.557 3.960 -0.000 0.000 0.262 86 G C -0.486 174.502 174.900 0.147 0.000 1.394 86 G CA 0.057 45.217 45.100 0.101 0.000 1.044 86 G HN 0.192 nan 8.290 nan 0.000 0.553 87 A N -1.034 121.885 122.820 0.165 0.000 2.272 87 A HA 0.732 5.052 4.320 -0.000 0.000 0.275 87 A C 0.489 178.174 177.584 0.168 0.000 1.096 87 A CA 0.514 52.671 52.037 0.201 0.000 0.822 87 A CB 0.501 19.653 19.000 0.254 0.000 1.088 87 A HN 1.875 nan 8.150 nan 0.000 0.495 88 S N -0.439 115.376 115.700 0.192 0.000 2.656 88 S HA 0.646 5.116 4.470 -0.000 0.000 0.273 88 S C -0.967 173.903 174.600 0.450 0.000 1.168 88 S CA -1.071 57.292 58.200 0.271 0.000 0.817 88 S CB 0.996 64.350 63.200 0.257 0.000 1.146 88 S HN 0.727 nan 8.310 nan 0.000 0.475 89 R N 0.732 121.427 120.500 0.326 0.000 2.297 89 R HA 0.372 4.712 4.340 -0.000 0.000 0.308 89 R C -2.108 174.246 176.300 0.090 0.000 1.029 89 R CA -2.050 54.178 56.100 0.213 0.000 0.929 89 R CB 0.272 30.627 30.300 0.091 0.000 1.046 89 R HN 0.417 nan 8.270 nan 0.000 0.461 90 P HA -0.220 nan 4.420 nan 0.000 0.218 90 P C 0.865 177.952 177.300 -0.355 0.000 1.146 90 P CA 1.325 63.889 63.100 -0.892 0.000 0.813 90 P CB 0.208 31.266 31.700 -1.070 0.000 0.778 91 A N -0.724 121.992 122.820 -0.174 0.000 2.119 91 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 91 A C 1.606 179.175 177.584 -0.025 0.000 1.153 91 A CA 1.401 53.394 52.037 -0.074 0.000 0.692 91 A CB -0.836 18.138 19.000 -0.043 0.000 0.799 91 A HN 0.063 nan 8.150 nan 0.000 0.458 92 D N -0.561 119.839 120.400 0.001 0.000 2.340 92 D HA 0.315 4.955 4.640 -0.000 0.000 0.217 92 D C 1.815 178.122 176.300 0.012 0.000 1.081 92 D CA 0.741 54.758 54.000 0.028 0.000 0.842 92 D CB 0.219 41.063 40.800 0.072 0.000 0.934 92 D HN 0.381 nan 8.370 nan 0.000 0.511 93 A N 0.951 123.763 122.820 -0.014 0.000 1.940 93 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 93 A C 2.261 179.661 177.584 -0.307 0.000 1.176 93 A CA 1.843 53.838 52.037 -0.070 0.000 0.631 93 A CB -0.324 18.639 19.000 -0.061 0.000 0.814 93 A HN 0.242 nan 8.150 nan 0.000 0.446 94 A N -0.721 121.926 122.820 -0.289 0.000 1.968 94 A HA 0.083 4.402 4.320 -0.000 0.000 0.217 94 A C 2.082 179.578 177.584 -0.147 0.000 1.169 94 A CA 1.527 53.387 52.037 -0.295 0.000 0.638 94 A CB -0.478 18.578 19.000 0.094 0.000 0.812 94 A HN 0.692 nan 8.150 nan 0.000 0.446 95 L N -0.278 120.889 121.223 -0.093 0.000 2.056 95 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 95 L C 2.558 179.354 176.870 -0.123 0.000 1.078 95 L CA 2.139 56.929 54.840 -0.082 0.000 0.749 95 L CB -0.762 41.278 42.059 -0.032 0.000 0.901 95 L HN 0.294 nan 8.230 nan 0.000 0.433 96 A N -0.363 122.391 122.820 -0.111 0.000 1.898 96 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 96 A C 2.447 179.931 177.584 -0.166 0.000 1.181 96 A CA 1.657 53.628 52.037 -0.110 0.000 0.620 96 A CB -1.136 17.824 19.000 -0.066 0.000 0.819 96 A HN 0.575 nan 8.150 nan 0.000 0.442 97 A N -1.050 121.636 122.820 -0.223 0.000 1.902 97 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 97 A C 2.201 179.575 177.584 -0.350 0.000 1.181 97 A CA 1.694 53.611 52.037 -0.200 0.000 0.623 97 A CB -0.517 18.361 19.000 -0.203 0.000 0.818 97 A HN 0.569 nan 8.150 nan 0.000 0.443 98 Q N -0.866 118.605 119.800 -0.549 0.000 2.167 98 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 98 Q C 1.245 176.886 176.000 -0.600 0.000 0.970 98 Q CA 1.225 56.390 55.803 -1.062 0.000 0.855 98 Q CB -0.086 28.262 28.738 -0.649 0.000 0.911 98 Q HN 0.614 nan 8.270 nan 0.000 0.438 99 Q N 0.216 119.827 119.800 -0.315 0.000 2.320 99 Q HA 0.084 4.424 4.340 -0.000 0.000 0.201 99 Q C -0.252 175.669 176.000 -0.131 0.000 0.910 99 Q CA 0.032 55.726 55.803 -0.182 0.000 0.946 99 Q CB 0.298 28.963 28.738 -0.121 0.000 1.062 99 Q HN 0.365 nan 8.270 nan 0.000 0.503 100 R N 0.107 120.525 120.500 -0.136 0.000 3.422 100 R HA -0.175 4.165 4.340 -0.000 0.000 0.267 100 R C -0.583 175.684 176.300 -0.054 0.000 1.074 100 R CA 0.375 56.444 56.100 -0.052 0.000 0.718 100 R CB -2.442 27.843 30.300 -0.026 0.000 1.157 100 R HN 0.195 nan 8.270 nan 0.000 0.440 101 I N 0.871 121.398 120.570 -0.071 0.000 2.339 101 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 101 I C 0.897 176.973 176.117 -0.068 0.000 0.994 101 I CA -0.446 60.812 61.300 -0.069 0.000 1.191 101 I CB 1.654 39.613 38.000 -0.067 0.000 1.343 101 I HN 0.216 nan 8.210 nan 0.000 0.458 102 A N 7.758 130.540 122.820 -0.064 0.000 2.371 102 A HA 0.734 5.054 4.320 -0.000 0.000 0.257 102 A C -0.514 177.044 177.584 -0.044 0.000 1.089 102 A CA -0.211 51.799 52.037 -0.045 0.000 0.794 102 A CB 0.394 19.389 19.000 -0.009 0.000 1.029 102 A HN 0.693 nan 8.150 nan 0.000 0.488 103 L N 1.089 122.302 121.223 -0.017 0.000 2.342 103 L HA 0.447 4.787 4.340 -0.000 0.000 0.271 103 L C 0.245 177.211 176.870 0.160 0.000 1.008 103 L CA -0.616 54.255 54.840 0.052 0.000 0.818 103 L CB 2.256 44.353 42.059 0.064 0.000 1.296 103 L HN 0.657 nan 8.230 nan 0.000 0.427 104 T N 1.705 116.325 114.554 0.111 0.000 2.856 104 T HA 0.438 4.788 4.350 -0.000 0.000 0.292 104 T C -0.607 174.081 174.700 -0.020 0.000 0.980 104 T CA -0.150 62.063 62.100 0.189 0.000 1.091 104 T CB 1.651 70.673 68.868 0.256 0.000 0.936 104 T HN 0.289 nan 8.240 nan 0.000 0.503 105 V N 4.946 124.839 119.914 -0.034 0.000 2.925 105 V HA 0.734 4.853 4.120 -0.000 0.000 0.311 105 V C -1.184 174.830 176.094 -0.133 0.000 1.104 105 V CA -0.771 61.282 62.300 -0.411 0.000 0.954 105 V CB 1.708 33.152 31.823 -0.631 0.000 1.022 105 V HN 0.938 nan 8.190 nan 0.000 0.427 106 F N 2.855 122.658 119.950 -0.245 0.000 3.083 106 F HA 0.605 5.132 4.527 -0.000 0.000 0.355 106 F C 0.122 175.873 175.800 -0.081 0.000 1.194 106 F CA -0.683 57.231 58.000 -0.143 0.000 1.027 106 F CB 0.089 39.003 39.000 -0.143 0.000 1.386 106 F HN 0.267 nan 8.300 nan 0.000 0.513 107 R N 0.954 121.208 120.500 -0.411 0.000 2.532 107 R HA 0.383 4.723 4.340 -0.000 0.000 0.297 107 R C 0.965 177.218 176.300 -0.079 0.000 0.984 107 R CA 0.145 56.138 56.100 -0.178 0.000 0.884 107 R CB 2.061 32.239 30.300 -0.203 0.000 1.182 107 R HN 0.210 nan 8.270 nan 0.000 0.442 108 S N 1.259 116.950 115.700 -0.016 0.000 2.402 108 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 108 S C 1.077 175.701 174.600 0.040 0.000 1.021 108 S CA 1.789 59.998 58.200 0.014 0.000 0.974 108 S CB -0.250 62.960 63.200 0.017 0.000 0.800 108 S HN 0.771 nan 8.310 nan 0.000 0.484 109 D N -0.286 120.136 120.400 0.036 0.000 2.219 109 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 109 D C 1.494 177.822 176.300 0.046 0.000 0.970 109 D CA 0.706 54.726 54.000 0.034 0.000 0.851 109 D CB -0.653 40.162 40.800 0.026 0.000 0.943 109 D HN 0.646 nan 8.370 nan 0.000 0.488 110 W N 1.112 122.329 121.300 -0.138 0.000 2.381 110 W HA 0.034 4.694 4.660 -0.000 0.000 0.301 110 W C 1.682 178.126 176.519 -0.125 0.000 1.205 110 W CA 0.916 58.164 57.345 -0.161 0.000 1.285 110 W CB -0.086 29.200 29.460 -0.291 0.000 1.133 110 W HN -0.073 nan 8.180 nan 0.000 0.521 111 L N 0.467 121.834 121.223 0.240 0.000 2.046 111 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 111 L C 2.383 179.332 176.870 0.131 0.000 1.077 111 L CA 1.750 56.703 54.840 0.189 0.000 0.747 111 L CB -0.863 41.277 42.059 0.134 0.000 0.896 111 L HN 0.025 nan 8.230 nan 0.000 0.432 112 E N -0.478 119.763 120.200 0.068 0.000 2.110 112 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 112 E C 2.101 178.701 176.600 -0.000 0.000 0.988 112 E CA 0.879 57.306 56.400 0.045 0.000 0.804 112 E CB -0.047 29.666 29.700 0.023 0.000 0.745 112 E HN 0.384 nan 8.360 nan 0.000 0.458 113 E N 0.611 120.760 120.200 -0.084 0.000 2.046 113 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 113 E C 2.107 178.606 176.600 -0.169 0.000 0.982 113 E CA 0.934 57.242 56.400 -0.153 0.000 0.800 113 E CB -0.068 29.475 29.700 -0.261 0.000 0.756 113 E HN 0.199 nan 8.360 nan 0.000 0.449 114 A N 0.671 123.322 122.820 -0.281 0.000 1.933 114 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 114 A C 2.469 180.173 177.584 0.200 0.000 1.175 114 A CA 1.861 53.792 52.037 -0.175 0.000 0.628 114 A CB -0.490 18.284 19.000 -0.377 0.000 0.814 114 A HN 0.204 nan 8.150 nan 0.000 0.444 115 S N 0.006 115.858 115.700 0.254 0.000 2.368 115 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 115 S C 2.197 176.894 174.600 0.161 0.000 1.030 115 S CA 1.178 59.509 58.200 0.218 0.000 0.999 115 S CB -0.446 62.866 63.200 0.186 0.000 0.844 115 S HN 0.811 nan 8.310 nan 0.000 0.459 116 A N 0.532 123.404 122.820 0.087 0.000 2.172 116 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 116 A C 1.788 179.407 177.584 0.057 0.000 1.154 116 A CA 0.810 52.877 52.037 0.049 0.000 0.701 116 A CB -0.387 18.622 19.000 0.015 0.000 0.789 116 A HN 0.488 nan 8.150 nan 0.000 0.465 117 L N -2.993 118.283 121.223 0.088 0.000 2.638 117 L HA 0.296 4.635 4.340 -0.000 0.000 0.232 117 L C 0.182 177.179 176.870 0.212 0.000 1.099 117 L CA -0.048 54.852 54.840 0.100 0.000 0.883 117 L CB 0.251 42.335 42.059 0.042 0.000 1.136 117 L HN 0.398 nan 8.230 nan 0.000 0.492 118 Y N 0.178 120.542 120.300 0.105 0.000 2.425 118 Y HA 0.381 4.930 4.550 -0.000 0.000 0.344 118 Y C 0.315 176.338 175.900 0.204 0.000 0.969 118 Y CA -1.252 56.932 58.100 0.140 0.000 1.052 118 Y CB 1.906 40.486 38.460 0.200 0.000 1.215 118 Y HN -0.043 nan 8.280 nan 0.000 0.451 119 S N 2.319 117.712 115.700 -0.511 0.000 3.093 119 S HA 0.650 5.120 4.470 -0.000 0.000 0.251 119 S C 0.153 174.298 174.600 -0.758 0.000 0.905 119 S CA -0.063 57.921 58.200 -0.360 0.000 1.124 119 S CB -0.153 62.935 63.200 -0.186 0.000 1.124 119 S HN 1.736 nan 8.310 nan 0.000 0.574 120 G N 2.745 110.538 108.800 -1.677 0.000 2.422 120 G HA2 0.064 4.024 3.960 -0.000 0.000 0.607 120 G HA3 0.064 4.024 3.960 -0.000 0.000 0.607 120 G C -2.607 171.860 174.900 -0.721 0.000 1.270 120 G CA -0.158 43.926 45.100 -1.694 0.000 0.992 120 G HN 0.140 nan 8.290 nan 0.000 0.499 121 P HA 0.219 nan 4.420 nan 0.000 0.230 121 P C 0.575 177.797 177.300 -0.130 0.000 1.168 121 P CA 0.478 63.368 63.100 -0.350 0.000 0.793 121 P CB 0.099 31.594 31.700 -0.343 0.000 0.851 122 F N 3.214 123.258 119.950 0.156 0.000 2.443 122 F HA 0.280 4.807 4.527 -0.000 0.000 0.353 122 F C -1.483 174.551 175.800 0.391 0.000 1.101 122 F CA -2.450 55.708 58.000 0.262 0.000 1.226 122 F CB -0.451 38.671 39.000 0.203 0.000 1.140 122 F HN -0.079 nan 8.300 nan 0.000 0.557 123 P HA 0.293 nan 4.420 nan 0.000 0.276 123 P C -0.957 176.426 177.300 0.138 0.000 1.252 123 P CA -0.270 63.037 63.100 0.345 0.000 0.802 123 P CB 1.784 33.556 31.700 0.121 0.000 1.035 124 I N 0.840 121.380 120.570 -0.049 0.000 2.447 124 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 124 I C -0.820 174.880 176.117 -0.694 0.000 1.023 124 I CA -0.748 60.333 61.300 -0.365 0.000 1.083 124 I CB 1.089 38.786 38.000 -0.504 0.000 1.245 124 I HN 0.239 nan 8.210 nan 0.000 0.434 125 H N 7.180 126.019 119.070 -0.386 0.000 2.620 125 H HA 0.490 5.046 4.556 -0.000 0.000 0.313 125 H C -1.201 173.890 175.328 -0.395 0.000 1.075 125 H CA 0.333 56.219 56.048 -0.271 0.000 1.397 125 H CB 0.625 30.349 29.762 -0.063 0.000 1.446 125 H HN 0.385 nan 8.280 nan 0.000 0.493 126 F N 1.491 121.506 119.950 0.107 0.000 2.492 126 F HA 0.309 4.836 4.527 -0.000 0.000 0.327 126 F C 0.408 176.271 175.800 0.105 0.000 1.079 126 F CA -0.589 57.451 58.000 0.067 0.000 0.967 126 F CB 1.319 40.280 39.000 -0.065 0.000 1.169 126 F HN 0.525 nan 8.300 nan 0.000 0.472 127 H N 3.440 122.680 119.070 0.284 0.000 2.708 127 H HA 0.279 4.835 4.556 -0.000 0.000 0.320 127 H C -1.030 174.460 175.328 0.270 0.000 0.991 127 H CA -0.894 55.324 56.048 0.284 0.000 1.243 127 H CB 2.160 32.097 29.762 0.293 0.000 1.446 127 H HN 0.461 nan 8.280 nan 0.000 0.502 128 L N 4.185 125.547 121.223 0.231 0.000 2.361 128 L HA 0.157 4.497 4.340 -0.000 0.000 0.278 128 L C 0.180 177.060 176.870 0.018 0.000 1.113 128 L CA -0.166 54.740 54.840 0.110 0.000 0.849 128 L CB 0.356 42.453 42.059 0.064 0.000 1.155 128 L HN 0.385 nan 8.230 nan 0.000 0.452 129 K N 5.742 126.084 120.400 -0.097 0.000 2.201 129 K HA 0.520 4.840 4.320 -0.000 0.000 0.278 129 K C -0.968 175.464 176.600 -0.280 0.000 1.027 129 K CA -0.043 55.963 56.287 -0.468 0.000 0.909 129 K CB 0.759 32.954 32.500 -0.508 0.000 1.062 129 K HN 0.750 nan 8.250 nan 0.000 0.465 130 M N 3.340 122.723 119.600 -0.362 0.000 2.227 130 M HA 0.187 4.667 4.480 -0.000 0.000 0.335 130 M C -0.909 175.215 176.300 -0.293 0.000 1.053 130 M CA -0.878 54.292 55.300 -0.217 0.000 0.973 130 M CB 1.744 34.271 32.600 -0.121 0.000 1.623 130 M HN 0.607 nan 8.290 nan 0.000 0.434 131 D N 2.253 122.541 120.400 -0.188 0.000 2.339 131 D HA 0.158 4.798 4.640 -0.000 0.000 0.241 131 D C 0.595 176.808 176.300 -0.144 0.000 1.183 131 D CA 0.119 54.015 54.000 -0.174 0.000 0.859 131 D CB 1.087 41.823 40.800 -0.106 0.000 1.067 131 D HN 0.727 nan 8.370 nan 0.000 0.484 132 T N 0.229 114.661 114.554 -0.204 0.000 3.085 132 T HA 0.426 4.776 4.350 -0.000 0.000 0.264 132 T C 1.117 175.746 174.700 -0.118 0.000 1.019 132 T CA 0.139 62.105 62.100 -0.224 0.000 0.910 132 T CB 0.568 69.216 68.868 -0.368 0.000 1.059 132 T HN 0.446 nan 8.240 nan 0.000 0.542 133 G N 1.036 109.849 108.800 0.022 0.000 3.288 133 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.219 133 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.219 133 G C 0.452 175.520 174.900 0.280 0.000 0.944 133 G CA 0.165 45.407 45.100 0.238 0.000 0.854 133 G HN 0.311 nan 8.290 nan 0.000 0.632 134 M N 1.225 120.892 119.600 0.112 0.000 2.476 134 M HA 0.443 4.923 4.480 -0.000 0.000 0.262 134 M C 1.912 178.239 176.300 0.045 0.000 1.111 134 M CA 1.880 57.236 55.300 0.093 0.000 1.127 134 M CB -0.008 32.623 32.600 0.052 0.000 1.376 134 M HN 1.260 nan 8.290 nan 0.000 0.465 135 G N 0.965 109.778 108.800 0.021 0.000 2.187 135 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.261 135 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.261 135 G C 0.965 175.837 174.900 -0.046 0.000 1.000 135 G CA 1.005 46.103 45.100 -0.004 0.000 0.718 135 G HN 0.548 nan 8.290 nan 0.000 0.519 136 R N -1.125 119.327 120.500 -0.080 0.000 1.986 136 R HA 0.648 4.988 4.340 -0.000 0.000 0.208 136 R C 0.962 177.128 176.300 -0.223 0.000 1.376 136 R CA 0.411 56.437 56.100 -0.123 0.000 1.075 136 R CB 0.109 30.344 30.300 -0.110 0.000 0.925 136 R HN 0.345 nan 8.270 nan 0.000 0.475 137 L N -0.803 120.222 121.223 -0.331 0.000 2.279 137 L HA 0.614 4.954 4.340 -0.000 0.000 0.262 137 L C -0.596 175.961 176.870 -0.522 0.000 1.019 137 L CA -0.588 53.881 54.840 -0.618 0.000 0.823 137 L CB 2.283 43.825 42.059 -0.862 0.000 1.358 137 L HN 0.716 nan 8.230 nan 0.000 0.432 138 G N 0.182 108.621 108.800 -0.602 0.000 2.525 138 G HA2 0.014 3.974 3.960 -0.000 0.000 0.685 138 G HA3 0.014 3.974 3.960 -0.000 0.000 0.685 138 G C -1.500 173.391 174.900 -0.015 0.000 1.285 138 G CA -0.543 44.416 45.100 -0.234 0.000 0.849 138 G HN 0.475 nan 8.290 nan 0.000 0.653 139 V N 0.933 120.890 119.914 0.071 0.000 3.003 139 V HA 0.688 4.808 4.120 -0.000 0.000 0.305 139 V C 1.171 177.334 176.094 0.114 0.000 1.078 139 V CA 1.068 63.439 62.300 0.119 0.000 1.083 139 V CB 1.526 33.432 31.823 0.138 0.000 1.039 139 V HN 0.937 nan 8.190 nan 0.000 0.481 140 K N 1.340 121.832 120.400 0.152 0.000 2.491 140 K HA 0.245 4.565 4.320 -0.000 0.000 0.211 140 K C -0.430 176.352 176.600 0.303 0.000 1.210 140 K CA 0.280 56.679 56.287 0.187 0.000 1.003 140 K CB 0.508 33.074 32.500 0.110 0.000 1.009 140 K HN 0.963 nan 8.250 nan 0.000 0.577 141 D N -1.230 119.293 120.400 0.203 0.000 2.423 141 D HA 0.078 4.718 4.640 -0.000 0.000 0.235 141 D C 0.620 176.691 176.300 -0.382 0.000 1.011 141 D CA -0.776 53.208 54.000 -0.027 0.000 0.963 141 D CB 1.607 42.365 40.800 -0.070 0.000 1.349 141 D HN -0.064 nan 8.370 nan 0.000 0.508 142 E N 0.177 119.711 120.200 -1.110 0.000 2.051 142 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 142 E C 1.479 177.792 176.600 -0.477 0.000 0.991 142 E CA 1.178 56.806 56.400 -1.287 0.000 0.799 142 E CB 0.081 28.864 29.700 -1.528 0.000 0.748 142 E HN 0.593 nan 8.360 nan 0.000 0.449 143 E N 0.417 120.419 120.200 -0.330 0.000 2.070 143 E HA -0.263 4.086 4.350 -0.000 0.000 0.197 143 E C 1.892 178.435 176.600 -0.096 0.000 1.004 143 E CA 1.737 58.035 56.400 -0.171 0.000 0.805 143 E CB -0.101 29.523 29.700 -0.126 0.000 0.744 143 E HN 0.223 nan 8.360 nan 0.000 0.451 144 E N -0.739 119.417 120.200 -0.073 0.000 2.110 144 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 144 E C 1.874 178.485 176.600 0.018 0.000 0.988 144 E CA 1.857 58.250 56.400 -0.013 0.000 0.804 144 E CB -0.364 29.345 29.700 0.014 0.000 0.745 144 E HN 0.232 nan 8.360 nan 0.000 0.458 145 T N 0.289 114.867 114.554 0.040 0.000 2.746 145 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 145 T C 1.697 176.444 174.700 0.078 0.000 1.039 145 T CA 1.587 63.760 62.100 0.121 0.000 1.142 145 T CB -0.157 68.902 68.868 0.318 0.000 0.866 145 T HN 0.150 nan 8.240 nan 0.000 0.444 146 K N 0.352 120.767 120.400 0.026 0.000 2.103 146 K HA 0.089 4.409 4.320 -0.000 0.000 0.204 146 K C 2.610 179.222 176.600 0.021 0.000 1.052 146 K CA 0.433 56.732 56.287 0.021 0.000 0.945 146 K CB -0.005 32.484 32.500 -0.018 0.000 0.722 146 K HN -0.068 nan 8.250 nan 0.000 0.443 147 R N 1.287 121.792 120.500 0.008 0.000 2.092 147 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 147 R C 1.993 178.312 176.300 0.031 0.000 1.119 147 R CA 1.288 57.397 56.100 0.015 0.000 0.970 147 R CB -0.476 29.827 30.300 0.005 0.000 0.864 147 R HN 0.222 nan 8.270 nan 0.000 0.440 148 I N -0.009 120.578 120.570 0.029 0.000 2.202 148 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 148 I C 2.300 178.443 176.117 0.042 0.000 1.091 148 I CA 0.958 62.271 61.300 0.021 0.000 1.368 148 I CB -0.190 37.811 38.000 0.003 0.000 1.058 148 I HN -0.108 nan 8.210 nan 0.000 0.410 149 V N 0.920 120.867 119.914 0.054 0.000 2.343 149 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 149 V C 2.638 178.782 176.094 0.083 0.000 1.051 149 V CA 1.996 64.339 62.300 0.072 0.000 1.036 149 V CB -1.077 30.788 31.823 0.071 0.000 0.654 149 V HN 0.511 nan 8.190 nan 0.000 0.451 150 A N -0.589 122.272 122.820 0.068 0.000 1.969 150 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 150 A C 2.212 179.849 177.584 0.089 0.000 1.169 150 A CA 1.512 53.589 52.037 0.066 0.000 0.635 150 A CB -0.437 18.589 19.000 0.043 0.000 0.810 150 A HN 0.511 nan 8.150 nan 0.000 0.445 151 L N -0.733 120.553 121.223 0.104 0.000 2.109 151 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 151 L C 2.383 179.406 176.870 0.254 0.000 1.086 151 L CA 0.873 55.803 54.840 0.149 0.000 0.760 151 L CB -0.321 41.824 42.059 0.143 0.000 0.910 151 L HN 0.386 nan 8.230 nan 0.000 0.437 152 I N -0.772 119.950 120.570 0.254 0.000 2.233 152 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 152 I C 2.455 178.762 176.117 0.317 0.000 1.093 152 I CA 0.867 62.393 61.300 0.376 0.000 1.380 152 I CB -0.248 37.904 38.000 0.253 0.000 1.067 152 I HN 0.214 nan 8.210 nan 0.000 0.413 153 E N 0.706 121.022 120.200 0.195 0.000 2.153 153 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 153 E C 2.141 178.811 176.600 0.116 0.000 0.988 153 E CA 0.919 57.404 56.400 0.142 0.000 0.811 153 E CB -0.288 29.469 29.700 0.096 0.000 0.746 153 E HN 0.395 nan 8.360 nan 0.000 0.466 154 R N 0.150 120.716 120.500 0.111 0.000 2.115 154 R HA -0.075 4.265 4.340 -0.000 0.000 0.226 154 R C 1.184 177.496 176.300 0.020 0.000 1.100 154 R CA 0.600 56.733 56.100 0.054 0.000 0.980 154 R CB 0.016 30.342 30.300 0.044 0.000 0.875 154 R HN 0.057 nan 8.270 nan 0.000 0.445 155 H N 1.438 120.482 119.070 -0.043 0.000 2.690 155 H HA 0.099 4.655 4.556 -0.000 0.000 0.314 155 H C -1.696 173.581 175.328 -0.085 0.000 1.069 155 H CA -2.169 53.767 56.048 -0.187 0.000 1.436 155 H CB 1.843 31.210 29.762 -0.659 0.000 1.462 155 H HN 0.069 nan 8.280 nan 0.000 0.511 156 P HA -0.144 nan 4.420 nan 0.000 0.218 156 P C 0.239 177.468 177.300 -0.117 0.000 1.146 156 P CA 1.472 64.486 63.100 -0.144 0.000 0.813 156 P CB 0.323 31.851 31.700 -0.287 0.000 0.778 157 H N -3.135 116.195 119.070 0.434 0.000 2.672 157 H HA 0.254 4.810 4.556 -0.000 0.000 0.277 157 H C -0.065 175.610 175.328 0.578 0.000 1.074 157 H CA -0.346 55.965 56.048 0.438 0.000 1.173 157 H CB -0.137 29.907 29.762 0.470 0.000 1.558 157 H HN -0.007 nan 8.280 nan 0.000 0.539 158 F N 1.417 121.570 119.950 0.338 0.000 2.415 158 F HA 0.420 4.946 4.527 -0.000 0.000 0.348 158 F C 0.051 175.961 175.800 0.184 0.000 1.119 158 F CA -1.548 56.620 58.000 0.280 0.000 1.069 158 F CB 1.095 40.307 39.000 0.354 0.000 1.124 158 F HN -0.269 nan 8.300 nan 0.000 0.472 159 V N 5.141 125.193 119.914 0.229 0.000 2.588 159 V HA 0.300 4.420 4.120 -0.000 0.000 0.304 159 V C -0.673 175.526 176.094 0.174 0.000 1.042 159 V CA -0.840 61.531 62.300 0.119 0.000 0.877 159 V CB 2.313 34.077 31.823 -0.099 0.000 0.996 159 V HN 0.454 nan 8.190 nan 0.000 0.425 160 L N 3.813 125.145 121.223 0.181 0.000 2.389 160 L HA 0.389 4.728 4.340 -0.000 0.000 0.265 160 L C 1.300 178.210 176.870 0.067 0.000 1.167 160 L CA 0.681 55.611 54.840 0.150 0.000 1.045 160 L CB 0.073 42.208 42.059 0.126 0.000 1.351 160 L HN 0.835 nan 8.230 nan 0.000 0.419 161 E N 2.060 122.280 120.200 0.034 0.000 2.106 161 E HA 0.058 4.408 4.350 -0.000 0.000 0.192 161 E C 0.621 177.067 176.600 -0.256 0.000 0.984 161 E CA 0.838 57.208 56.400 -0.050 0.000 0.806 161 E CB 0.304 30.019 29.700 0.025 0.000 0.750 161 E HN 0.761 nan 8.360 nan 0.000 0.458 162 G N -0.198 108.297 108.800 -0.508 0.000 2.645 162 G HA2 0.517 4.477 3.960 -0.000 0.000 0.292 162 G HA3 0.517 4.477 3.960 -0.000 0.000 0.292 162 G C -1.722 173.135 174.900 -0.073 0.000 1.415 162 G CA -0.550 44.340 45.100 -0.350 0.000 0.785 162 G HN 0.217 nan 8.290 nan 0.000 0.483 163 L N -0.853 120.446 121.223 0.126 0.000 2.505 163 L HA 0.923 5.263 4.340 -0.000 0.000 0.259 163 L C -1.468 175.508 176.870 0.176 0.000 0.952 163 L CA -1.076 53.865 54.840 0.168 0.000 0.840 163 L CB 2.239 44.341 42.059 0.072 0.000 1.358 163 L HN 1.129 nan 8.230 nan 0.000 0.409 164 Y N -0.038 120.139 120.300 -0.206 0.000 2.725 164 Y HA 0.895 5.444 4.550 -0.000 0.000 0.333 164 Y C -1.048 174.496 175.900 -0.593 0.000 1.242 164 Y CA -0.637 57.162 58.100 -0.502 0.000 1.059 164 Y CB 1.345 39.150 38.460 -1.093 0.000 1.306 164 Y HN 0.798 nan 8.280 nan 0.000 0.454 165 T N -0.377 113.616 114.554 -0.935 0.000 2.838 165 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 165 T C -2.359 171.936 174.700 -0.675 0.000 1.113 165 T CA -0.448 61.060 62.100 -0.987 0.000 1.008 165 T CB 1.284 69.316 68.868 -1.393 0.000 1.259 165 T HN 0.991 nan 8.240 nan 0.000 0.520 166 H N 0.434 119.095 119.070 -0.682 0.000 2.771 166 H HA 0.613 5.169 4.556 -0.000 0.000 0.361 166 H C -1.451 173.628 175.328 -0.416 0.000 1.108 166 H CA -0.764 54.999 56.048 -0.476 0.000 1.201 166 H CB 0.542 30.189 29.762 -0.192 0.000 1.681 166 H HN 0.386 nan 8.280 nan 0.000 0.534 167 F N 2.748 122.403 119.950 -0.492 0.000 2.384 167 F HA 0.416 4.942 4.527 -0.000 0.000 0.338 167 F C 1.314 176.977 175.800 -0.229 0.000 1.103 167 F CA 0.105 57.956 58.000 -0.249 0.000 1.157 167 F CB 1.320 40.319 39.000 -0.001 0.000 1.167 167 F HN 0.749 nan 8.300 nan 0.000 0.529 168 A N 1.094 124.057 122.820 0.237 0.000 2.115 168 A HA 0.094 4.414 4.320 -0.000 0.000 0.211 168 A C 1.250 178.948 177.584 0.190 0.000 1.169 168 A CA 1.045 53.191 52.037 0.182 0.000 0.787 168 A CB -0.474 18.655 19.000 0.214 0.000 0.858 168 A HN 0.743 nan 8.150 nan 0.000 0.474 169 T N -4.587 110.147 114.554 0.300 0.000 3.442 169 T HA 0.535 4.885 4.350 -0.000 0.000 0.295 169 T C 0.883 175.730 174.700 0.246 0.000 1.007 169 T CA 0.545 62.788 62.100 0.239 0.000 0.962 169 T CB 0.264 69.284 68.868 0.252 0.000 1.187 169 T HN 0.370 nan 8.240 nan 0.000 0.490 170 A N 1.940 124.923 122.820 0.271 0.000 2.209 170 A HA 0.089 4.409 4.320 -0.000 0.000 0.212 170 A C 1.756 179.360 177.584 0.034 0.000 1.158 170 A CA 1.030 53.170 52.037 0.172 0.000 0.742 170 A CB -0.334 18.844 19.000 0.296 0.000 0.790 170 A HN 0.705 nan 8.150 nan 0.000 0.472 171 D N -0.476 119.968 120.400 0.073 0.000 2.369 171 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 171 D C -0.021 176.292 176.300 0.022 0.000 1.077 171 D CA -0.039 53.986 54.000 0.041 0.000 0.842 171 D CB -0.250 40.604 40.800 0.089 0.000 0.947 171 D HN 0.478 nan 8.370 nan 0.000 0.509 172 E N 0.560 120.777 120.200 0.030 0.000 2.197 172 E HA 0.202 4.552 4.350 -0.000 0.000 0.281 172 E C 0.925 177.530 176.600 0.009 0.000 0.995 172 E CA -0.552 55.864 56.400 0.027 0.000 0.808 172 E CB 2.832 32.564 29.700 0.052 0.000 1.093 172 E HN -0.220 nan 8.360 nan 0.000 0.394 173 V N 3.025 122.940 119.914 0.003 0.000 2.317 173 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 173 V C 1.040 177.143 176.094 0.015 0.000 1.065 173 V CA 1.884 64.183 62.300 -0.002 0.000 1.049 173 V CB -0.710 31.112 31.823 -0.001 0.000 0.651 173 V HN 0.705 nan 8.190 nan 0.000 0.450 174 N N 0.634 119.351 118.700 0.028 0.000 2.442 174 N HA 0.018 4.757 4.740 -0.000 0.000 0.265 174 N C 0.609 176.160 175.510 0.069 0.000 1.138 174 N CA 0.719 53.796 53.050 0.045 0.000 0.956 174 N CB 1.088 39.604 38.487 0.048 0.000 1.067 174 N HN 0.332 nan 8.380 nan 0.000 0.474 175 T N -0.572 114.023 114.554 0.068 0.000 3.223 175 T HA 0.163 4.513 4.350 -0.000 0.000 0.259 175 T C 0.345 175.145 174.700 0.166 0.000 1.015 175 T CA -0.407 61.750 62.100 0.096 0.000 0.908 175 T CB -0.008 68.860 68.868 0.000 0.000 1.054 175 T HN 0.380 nan 8.240 nan 0.000 0.567 176 D N 1.031 121.525 120.400 0.156 0.000 2.117 176 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 176 D C 1.317 177.761 176.300 0.241 0.000 0.982 176 D CA 1.154 55.254 54.000 0.166 0.000 0.828 176 D CB -0.273 40.607 40.800 0.134 0.000 0.967 176 D HN 0.494 nan 8.370 nan 0.000 0.464 177 Y N -0.005 120.393 120.300 0.164 0.000 2.337 177 Y HA -0.079 4.471 4.550 -0.000 0.000 0.293 177 Y C 2.046 178.099 175.900 0.254 0.000 1.123 177 Y CA 0.584 58.811 58.100 0.212 0.000 1.201 177 Y CB -0.277 38.281 38.460 0.163 0.000 1.011 177 Y HN -0.100 nan 8.280 nan 0.000 0.545 178 F N -0.388 119.646 119.950 0.140 0.000 2.134 178 F HA -0.176 4.350 4.527 -0.000 0.000 0.299 178 F C 2.405 178.160 175.800 -0.074 0.000 1.097 178 F CA 1.867 59.854 58.000 -0.022 0.000 1.264 178 F CB -0.635 38.297 39.000 -0.114 0.000 1.001 178 F HN -0.100 nan 8.300 nan 0.000 0.479 179 S N -0.449 115.316 115.700 0.109 0.000 2.348 179 S HA -0.244 4.226 4.470 -0.000 0.000 0.221 179 S C 1.800 176.387 174.600 -0.023 0.000 1.033 179 S CA 1.385 59.597 58.200 0.020 0.000 1.010 179 S CB -0.875 62.370 63.200 0.076 0.000 0.891 179 S HN 0.681 nan 8.310 nan 0.000 0.442 180 Y N 2.170 122.409 120.300 -0.102 0.000 2.151 180 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 180 Y C 2.273 178.064 175.900 -0.183 0.000 1.166 180 Y CA 1.923 59.934 58.100 -0.149 0.000 1.163 180 Y CB -0.673 37.647 38.460 -0.235 0.000 0.974 180 Y HN 0.284 nan 8.280 nan 0.000 0.511 181 Q N -1.297 118.143 119.800 -0.601 0.000 2.046 181 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 181 Q C 2.152 177.984 176.000 -0.280 0.000 0.975 181 Q CA 1.915 57.377 55.803 -0.568 0.000 0.836 181 Q CB -0.599 28.012 28.738 -0.211 0.000 0.896 181 Q HN 0.704 nan 8.270 nan 0.000 0.428 182 Y N 1.132 121.268 120.300 -0.273 0.000 2.224 182 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 182 Y C 2.192 178.065 175.900 -0.044 0.000 1.146 182 Y CA 1.703 59.747 58.100 -0.094 0.000 1.182 182 Y CB -0.041 38.241 38.460 -0.295 0.000 0.983 182 Y HN 0.001 nan 8.280 nan 0.000 0.524 183 T N 0.342 114.894 114.554 -0.004 0.000 2.942 183 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 183 T C 1.973 176.587 174.700 -0.144 0.000 1.062 183 T CA 0.671 62.755 62.100 -0.026 0.000 1.139 183 T CB -0.097 68.777 68.868 0.010 0.000 0.883 183 T HN 0.154 nan 8.240 nan 0.000 0.468 184 R N 0.293 120.599 120.500 -0.322 0.000 2.092 184 R HA 0.038 4.378 4.340 -0.000 0.000 0.231 184 R C 2.090 178.253 176.300 -0.228 0.000 1.119 184 R CA 0.797 56.687 56.100 -0.351 0.000 0.970 184 R CB -0.773 29.143 30.300 -0.640 0.000 0.864 184 R HN 0.358 nan 8.270 nan 0.000 0.440 185 F N 1.566 121.262 119.950 -0.423 0.000 2.075 185 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 185 F C 2.085 177.645 175.800 -0.401 0.000 1.113 185 F CA 1.232 58.965 58.000 -0.446 0.000 1.218 185 F CB -0.721 37.976 39.000 -0.504 0.000 0.984 185 F HN -0.082 nan 8.300 nan 0.000 0.472 186 L N -0.738 120.271 121.223 -0.357 0.000 2.127 186 L HA -0.278 4.062 4.340 -0.000 0.000 0.211 186 L C 2.717 179.401 176.870 -0.310 0.000 1.089 186 L CA 1.652 56.276 54.840 -0.360 0.000 0.757 186 L CB -1.014 40.939 42.059 -0.178 0.000 0.899 186 L HN 0.284 nan 8.230 nan 0.000 0.434 187 H N 0.450 119.318 119.070 -0.337 0.000 2.333 187 H HA -0.103 4.453 4.556 -0.000 0.000 0.302 187 H C 2.260 177.204 175.328 -0.639 0.000 1.075 187 H CA 1.662 57.506 56.048 -0.340 0.000 1.348 187 H CB 0.070 29.686 29.762 -0.242 0.000 1.393 187 H HN 0.266 nan 8.280 nan 0.000 0.509 188 M N 0.188 119.394 119.600 -0.656 0.000 2.374 188 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 188 M C 2.463 178.230 176.300 -0.889 0.000 1.067 188 M CA 0.743 55.232 55.300 -1.352 0.000 1.103 188 M CB 0.010 32.002 32.600 -1.014 0.000 1.402 188 M HN 0.161 nan 8.290 nan 0.000 0.444 189 L N -0.280 120.569 121.223 -0.624 0.000 2.275 189 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 189 L C 1.659 178.355 176.870 -0.290 0.000 1.119 189 L CA 0.640 55.197 54.840 -0.471 0.000 0.790 189 L CB -0.395 41.308 42.059 -0.595 0.000 0.919 189 L HN 0.175 nan 8.230 nan 0.000 0.443 190 E N -1.086 118.925 120.200 -0.316 0.000 2.512 190 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 190 E C 1.177 177.832 176.600 0.092 0.000 1.083 190 E CA 0.344 56.660 56.400 -0.139 0.000 0.873 190 E CB -0.111 29.473 29.700 -0.194 0.000 0.897 190 E HN 0.397 nan 8.360 nan 0.000 0.514 191 W N -0.042 121.218 121.300 -0.068 0.000 3.077 191 W HA 0.230 4.890 4.660 -0.000 0.000 0.266 191 W C 0.051 176.553 176.519 -0.029 0.000 1.300 191 W CA -0.327 56.998 57.345 -0.033 0.000 1.586 191 W CB -0.213 29.242 29.460 -0.009 0.000 1.103 191 W HN -0.065 nan 8.180 nan 0.000 0.652 192 L N 2.950 124.270 121.223 0.161 0.000 2.312 192 L HA 0.210 4.550 4.340 -0.000 0.000 0.281 192 L C -0.371 176.534 176.870 0.059 0.000 1.070 192 L CA -1.542 53.353 54.840 0.091 0.000 0.805 192 L CB 0.550 42.633 42.059 0.041 0.000 1.174 192 L HN -0.331 nan 8.230 nan 0.000 0.434 193 P HA -0.035 nan 4.420 nan 0.000 0.213 193 P C 0.084 177.402 177.300 0.029 0.000 1.170 193 P CA 0.662 63.786 63.100 0.039 0.000 0.889 193 P CB 0.264 31.987 31.700 0.039 0.000 0.782 194 S N 0.136 115.855 115.700 0.032 0.000 2.449 194 S HA 0.418 4.888 4.470 -0.000 0.000 0.310 194 S C -0.076 174.538 174.600 0.023 0.000 1.096 194 S CA -0.814 57.403 58.200 0.028 0.000 1.095 194 S CB 2.045 65.266 63.200 0.034 0.000 1.007 194 S HN -0.011 nan 8.310 nan 0.000 0.474 195 R N 2.868 123.376 120.500 0.014 0.000 2.491 195 R HA 0.274 4.614 4.340 -0.000 0.000 0.283 195 R C -2.212 174.099 176.300 0.019 0.000 1.072 195 R CA -1.263 54.840 56.100 0.006 0.000 1.048 195 R CB 0.229 30.530 30.300 0.001 0.000 0.983 195 R HN 0.454 nan 8.270 nan 0.000 0.450 196 P HA 0.184 nan 4.420 nan 0.000 0.276 196 P C -2.253 175.062 177.300 0.025 0.000 1.244 196 P CA -1.414 61.698 63.100 0.019 0.000 0.801 196 P CB 0.604 32.305 31.700 0.003 0.000 1.006 197 P HA -0.124 nan 4.420 nan 0.000 0.215 197 P C 0.349 177.671 177.300 0.037 0.000 1.163 197 P CA 1.535 64.652 63.100 0.029 0.000 0.894 197 P CB 0.006 31.715 31.700 0.015 0.000 0.791 198 L N -0.238 120.995 121.223 0.017 0.000 2.265 198 L HA 0.319 4.659 4.340 -0.000 0.000 0.289 198 L C -0.330 176.656 176.870 0.192 0.000 1.033 198 L CA -0.720 54.163 54.840 0.071 0.000 0.814 198 L CB 1.796 43.865 42.059 0.016 0.000 1.203 198 L HN -0.312 nan 8.230 nan 0.000 0.423 199 V N 3.218 123.273 119.914 0.235 0.000 2.407 199 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 199 V C -0.514 175.769 176.094 0.316 0.000 1.018 199 V CA -0.581 61.839 62.300 0.200 0.000 0.842 199 V CB 1.261 33.099 31.823 0.023 0.000 0.996 199 V HN 0.878 nan 8.190 nan 0.000 0.426 200 H N 1.642 120.790 119.070 0.130 0.000 2.946 200 H HA 0.774 5.329 4.556 -0.000 0.000 0.365 200 H C 0.380 175.761 175.328 0.087 0.000 1.197 200 H CA -0.415 55.725 56.048 0.154 0.000 1.131 200 H CB 1.898 31.731 29.762 0.118 0.000 1.849 200 H HN 0.610 nan 8.280 nan 0.000 0.555 201 C N -1.136 118.273 119.300 0.181 0.000 5.104 201 C HA 0.723 5.183 4.460 -0.000 0.000 0.453 201 C C 0.706 175.779 174.990 0.139 0.000 1.444 201 C CA 0.206 59.151 59.018 -0.121 0.000 2.266 201 C CB -0.520 27.041 27.740 -0.298 0.000 3.033 201 C HN 1.010 nan 8.230 nan 0.000 0.539 202 A N 3.192 126.298 122.820 0.477 0.000 2.309 202 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 202 A C 0.205 178.073 177.584 0.474 0.000 1.165 202 A CA 0.069 52.473 52.037 0.612 0.000 0.821 202 A CB 0.489 19.845 19.000 0.593 0.000 1.102 202 A HN 0.764 nan 8.150 nan 0.000 0.500 203 N N 1.192 120.190 118.700 0.497 0.000 2.717 203 N HA 0.274 5.014 4.740 -0.000 0.000 0.314 203 N C 0.983 176.728 175.510 0.391 0.000 1.324 203 N CA -0.038 53.272 53.050 0.434 0.000 0.902 203 N CB -0.479 38.290 38.487 0.470 0.000 1.126 203 N HN 0.303 nan 8.380 nan 0.000 0.579 204 S N -0.422 115.477 115.700 0.331 0.000 2.351 204 S HA -0.144 4.326 4.470 -0.000 0.000 0.220 204 S C 1.912 176.648 174.600 0.226 0.000 1.035 204 S CA 1.793 60.164 58.200 0.285 0.000 1.031 204 S CB -0.949 62.293 63.200 0.071 0.000 0.928 204 S HN 0.706 nan 8.310 nan 0.000 0.433 205 A N 1.633 124.558 122.820 0.175 0.000 1.859 205 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 205 A C 2.397 179.990 177.584 0.015 0.000 1.198 205 A CA 2.156 54.235 52.037 0.070 0.000 0.629 205 A CB -1.400 17.648 19.000 0.081 0.000 0.830 205 A HN 0.574 nan 8.150 nan 0.000 0.446 206 A N 0.001 122.921 122.820 0.167 0.000 1.940 206 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 206 A C 2.516 180.236 177.584 0.226 0.000 1.176 206 A CA 2.614 54.798 52.037 0.245 0.000 0.631 206 A CB -0.992 18.358 19.000 0.584 0.000 0.814 206 A HN 1.086 nan 8.150 nan 0.000 0.446 207 S N -0.379 115.470 115.700 0.249 0.000 2.406 207 S HA 0.017 4.486 4.470 -0.000 0.000 0.228 207 S C 1.798 176.443 174.600 0.076 0.000 1.020 207 S CA 1.260 59.583 58.200 0.204 0.000 0.965 207 S CB -0.535 62.806 63.200 0.234 0.000 0.798 207 S HN 0.431 nan 8.310 nan 0.000 0.488 208 L N 0.226 121.465 121.223 0.027 0.000 2.270 208 L HA 0.164 4.504 4.340 -0.000 0.000 0.210 208 L C 3.143 179.897 176.870 -0.193 0.000 1.104 208 L CA 0.574 55.384 54.840 -0.050 0.000 0.804 208 L CB -0.239 41.785 42.059 -0.058 0.000 0.937 208 L HN 0.254 nan 8.230 nan 0.000 0.450 209 R N 0.079 120.350 120.500 -0.382 0.000 2.057 209 R HA 0.031 4.371 4.340 -0.000 0.000 0.224 209 R C 0.049 175.821 176.300 -0.881 0.000 1.136 209 R CA 0.983 56.588 56.100 -0.826 0.000 0.968 209 R CB 0.059 29.494 30.300 -1.442 0.000 0.863 209 R HN 0.172 nan 8.270 nan 0.000 0.433 210 F N 0.997 120.921 119.950 -0.042 0.000 2.531 210 F HA 0.346 4.873 4.527 -0.000 0.000 0.333 210 F C -1.801 174.031 175.800 0.052 0.000 1.292 210 F CA -2.431 55.559 58.000 -0.016 0.000 1.184 210 F CB 1.273 40.248 39.000 -0.040 0.000 1.426 210 F HN -0.068 nan 8.300 nan 0.000 0.559 211 P HA -0.118 nan 4.420 nan 0.000 0.237 211 P C 0.710 178.081 177.300 0.118 0.000 1.178 211 P CA 1.115 64.287 63.100 0.119 0.000 0.766 211 P CB 0.236 31.970 31.700 0.056 0.000 0.876 212 D N 0.328 120.797 120.400 0.115 0.000 2.323 212 D HA -0.088 4.552 4.640 -0.000 0.000 0.209 212 D C 0.726 177.062 176.300 0.060 0.000 0.973 212 D CA 0.360 54.403 54.000 0.070 0.000 0.874 212 D CB -0.161 40.669 40.800 0.051 0.000 0.930 212 D HN 0.266 nan 8.370 nan 0.000 0.521 213 R N 1.362 121.941 120.500 0.132 0.000 3.220 213 R HA 0.215 4.555 4.340 -0.000 0.000 0.324 213 R C 0.272 176.788 176.300 0.360 0.000 1.283 213 R CA -0.052 56.136 56.100 0.146 0.000 1.387 213 R CB 0.036 30.372 30.300 0.061 0.000 1.413 213 R HN 0.099 nan 8.270 nan 0.000 0.610 214 T N -3.137 111.588 114.554 0.284 0.000 3.091 214 T HA 0.212 4.562 4.350 -0.000 0.000 0.277 214 T C 0.586 175.614 174.700 0.546 0.000 0.996 214 T CA -0.367 62.005 62.100 0.454 0.000 0.897 214 T CB -0.317 68.741 68.868 0.318 0.000 1.109 214 T HN 0.230 nan 8.240 nan 0.000 0.534 215 F N 2.533 122.629 119.950 0.243 0.000 2.169 215 F HA -0.371 4.155 4.527 -0.000 0.000 0.314 215 F C 1.591 177.493 175.800 0.168 0.000 0.318 215 F CA 1.617 59.733 58.000 0.194 0.000 0.904 215 F CB -1.295 37.836 39.000 0.217 0.000 4.078 215 F HN 0.159 nan 8.300 nan 0.000 0.173 216 N N 0.221 119.173 118.700 0.421 0.000 2.395 216 N HA 0.111 4.851 4.740 -0.000 0.000 0.175 216 N C 0.283 175.947 175.510 0.257 0.000 1.029 216 N CA 1.318 54.536 53.050 0.280 0.000 0.897 216 N CB 0.434 39.056 38.487 0.226 0.000 0.991 216 N HN 0.489 nan 8.380 nan 0.000 0.441 217 M N 0.223 119.977 119.600 0.255 0.000 2.575 217 M HA 0.396 4.876 4.480 -0.000 0.000 0.284 217 M C -1.998 174.426 176.300 0.207 0.000 1.253 217 M CA -0.614 54.781 55.300 0.159 0.000 0.861 217 M CB 2.906 35.462 32.600 -0.073 0.000 1.733 217 M HN -0.366 nan 8.290 nan 0.000 0.462 218 V N 2.865 122.866 119.914 0.146 0.000 2.588 218 V HA 0.571 4.691 4.120 -0.000 0.000 0.304 218 V C -0.971 175.219 176.094 0.159 0.000 1.042 218 V CA -0.696 61.717 62.300 0.188 0.000 0.877 218 V CB 2.299 34.209 31.823 0.144 0.000 0.996 218 V HN 0.804 nan 8.190 nan 0.000 0.425 219 R N 4.340 124.974 120.500 0.223 0.000 2.280 219 R HA 0.354 4.693 4.340 -0.000 0.000 0.326 219 R C -1.110 175.365 176.300 0.292 0.000 1.080 219 R CA -0.393 55.826 56.100 0.198 0.000 1.002 219 R CB 0.782 31.191 30.300 0.182 0.000 1.136 219 R HN 0.505 nan 8.270 nan 0.000 0.509 220 F N 2.404 122.383 119.950 0.048 0.000 2.413 220 F HA 0.337 4.864 4.527 -0.000 0.000 0.359 220 F C 0.735 176.513 175.800 -0.037 0.000 1.122 220 F CA -0.291 57.719 58.000 0.016 0.000 1.160 220 F CB 0.846 39.827 39.000 -0.032 0.000 1.146 220 F HN 0.531 nan 8.300 nan 0.000 0.514 221 G N 4.905 113.586 108.800 -0.198 0.000 2.583 221 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.214 221 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.214 221 G C 1.117 175.766 174.900 -0.419 0.000 2.072 221 G CA 0.199 45.151 45.100 -0.246 0.000 0.745 221 G HN 0.541 nan 8.290 nan 0.000 0.762 222 I N 2.003 122.531 120.570 -0.070 0.000 2.143 222 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 222 I C 2.905 178.861 176.117 -0.269 0.000 1.068 222 I CA 2.158 63.409 61.300 -0.081 0.000 1.326 222 I CB -0.229 37.587 38.000 -0.306 0.000 1.028 222 I HN 0.256 nan 8.210 nan 0.000 0.412 223 A N -0.357 122.184 122.820 -0.464 0.000 2.070 223 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 223 A C 2.405 179.627 177.584 -0.604 0.000 1.159 223 A CA 1.730 53.489 52.037 -0.464 0.000 0.656 223 A CB -0.854 17.950 19.000 -0.327 0.000 0.800 223 A HN 0.659 nan 8.150 nan 0.000 0.453 224 M N -1.665 117.279 119.600 -1.093 0.000 2.229 224 M HA -0.107 4.372 4.480 -0.000 0.000 0.264 224 M C 1.095 177.014 176.300 -0.634 0.000 1.063 224 M CA 1.609 56.428 55.300 -0.801 0.000 1.114 224 M CB -0.159 31.866 32.600 -0.959 0.000 1.387 224 M HN 0.422 nan 8.290 nan 0.000 0.420 225 Y N 0.391 120.462 120.300 -0.382 0.000 2.529 225 Y HA 0.312 4.861 4.550 -0.000 0.000 0.290 225 Y C 1.635 177.458 175.900 -0.128 0.000 1.177 225 Y CA 0.559 58.453 58.100 -0.344 0.000 1.305 225 Y CB -0.365 37.776 38.460 -0.531 0.000 1.047 225 Y HN 0.516 nan 8.280 nan 0.000 0.522 226 G N 0.374 109.153 108.800 -0.035 0.000 2.132 226 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.234 226 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.234 226 G C -0.306 174.602 174.900 0.015 0.000 0.989 226 G CA -0.084 45.030 45.100 0.023 0.000 0.676 226 G HN 0.263 nan 8.290 nan 0.000 0.522 227 L N 0.462 121.668 121.223 -0.027 0.000 2.322 227 L HA 0.783 5.123 4.340 -0.000 0.000 0.281 227 L C 0.881 177.691 176.870 -0.101 0.000 1.014 227 L CA -0.716 54.093 54.840 -0.052 0.000 0.815 227 L CB 1.931 43.948 42.059 -0.069 0.000 1.247 227 L HN 0.275 nan 8.230 nan 0.000 0.421 228 A N 4.103 126.881 122.820 -0.071 0.000 2.488 228 A HA 0.357 4.677 4.320 -0.000 0.000 0.249 228 A C -1.665 175.886 177.584 -0.055 0.000 1.083 228 A CA -1.012 50.987 52.037 -0.062 0.000 0.768 228 A CB 0.040 19.019 19.000 -0.035 0.000 1.017 228 A HN 0.628 nan 8.150 nan 0.000 0.496 229 P HA -0.088 nan 4.420 nan 0.000 0.218 229 P C 0.341 177.731 177.300 0.151 0.000 1.146 229 P CA 1.965 65.121 63.100 0.094 0.000 0.813 229 P CB 0.112 31.881 31.700 0.115 0.000 0.778 230 S N -5.587 110.155 115.700 0.071 0.000 2.578 230 S HA 0.408 4.878 4.470 -0.000 0.000 0.272 230 S C -2.718 171.900 174.600 0.029 0.000 1.145 230 S CA -1.226 57.015 58.200 0.067 0.000 0.835 230 S CB 1.319 64.558 63.200 0.066 0.000 1.104 230 S HN -0.299 nan 8.310 nan 0.000 0.458 231 P HA 0.138 nan 4.420 nan 0.000 0.217 231 P C 1.572 178.875 177.300 0.005 0.000 1.151 231 P CA 1.580 64.689 63.100 0.015 0.000 0.828 231 P CB -0.338 31.374 31.700 0.019 0.000 0.788 232 G N -0.733 108.071 108.800 0.006 0.000 2.598 232 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 232 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 232 G C 1.348 176.239 174.900 -0.015 0.000 1.131 232 G CA 0.032 45.131 45.100 -0.002 0.000 0.785 232 G HN 0.290 nan 8.290 nan 0.000 0.539 233 I N -0.924 119.633 120.570 -0.020 0.000 3.645 233 I HA 0.166 4.335 4.170 -0.000 0.000 0.300 233 I C 2.275 178.358 176.117 -0.057 0.000 1.260 233 I CA 0.119 61.391 61.300 -0.046 0.000 1.365 233 I CB 0.085 38.055 38.000 -0.050 0.000 1.077 233 I HN 0.040 nan 8.210 nan 0.000 0.439 234 K N 1.784 122.160 120.400 -0.040 0.000 2.077 234 K HA -0.182 4.138 4.320 -0.000 0.000 0.213 234 K C -0.964 175.606 176.600 -0.050 0.000 1.051 234 K CA 2.141 58.402 56.287 -0.043 0.000 0.929 234 K CB -1.201 31.285 32.500 -0.024 0.000 0.715 234 K HN 0.369 nan 8.250 nan 0.000 0.451 235 P HA -0.032 nan 4.420 nan 0.000 0.249 235 P C 0.315 177.582 177.300 -0.054 0.000 1.241 235 P CA 0.963 64.040 63.100 -0.039 0.000 0.781 235 P CB 0.118 31.802 31.700 -0.026 0.000 1.088 236 L N -1.921 119.255 121.223 -0.077 0.000 2.731 236 L HA 0.194 4.534 4.340 -0.000 0.000 0.240 236 L C 0.506 177.295 176.870 -0.135 0.000 1.120 236 L CA -0.460 54.316 54.840 -0.107 0.000 0.913 236 L CB -0.085 41.895 42.059 -0.131 0.000 1.213 236 L HN -0.124 nan 8.230 nan 0.000 0.515 237 L N 2.380 123.526 121.223 -0.129 0.000 2.455 237 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 237 L C -0.718 176.064 176.870 -0.147 0.000 1.174 237 L CA -1.149 53.587 54.840 -0.172 0.000 0.869 237 L CB 0.087 42.032 42.059 -0.189 0.000 1.130 237 L HN -0.109 nan 8.230 nan 0.000 0.474 238 P HA -0.129 nan 4.420 nan 0.000 0.217 238 P C -0.582 176.762 177.300 0.075 0.000 1.150 238 P CA 1.359 64.444 63.100 -0.026 0.000 0.832 238 P CB 0.086 31.812 31.700 0.044 0.000 0.787 239 Y N -2.354 117.941 120.300 -0.008 0.000 2.581 239 Y HA 0.762 5.312 4.550 -0.000 0.000 0.345 239 Y C -2.970 172.938 175.900 0.012 0.000 1.036 239 Y CA -3.680 54.421 58.100 0.002 0.000 1.042 239 Y CB -0.432 38.030 38.460 0.004 0.000 1.289 239 Y HN -0.311 nan 8.280 nan 0.000 0.471 240 P HA 0.233 nan 4.420 nan 0.000 0.271 240 P C -0.926 176.481 177.300 0.180 0.000 1.220 240 P CA 0.059 63.227 63.100 0.113 0.000 0.768 240 P CB 1.242 33.004 31.700 0.104 0.000 0.848 241 L N 3.403 124.666 121.223 0.067 0.000 2.334 241 L HA 0.377 4.717 4.340 -0.000 0.000 0.277 241 L C 0.924 177.853 176.870 0.097 0.000 1.075 241 L CA -0.670 54.227 54.840 0.096 0.000 0.804 241 L CB 0.697 42.759 42.059 0.004 0.000 1.174 241 L HN 0.202 nan 8.230 nan 0.000 0.438 242 K N 2.689 123.160 120.400 0.118 0.000 2.264 242 K HA 0.258 4.578 4.320 -0.000 0.000 0.277 242 K C -0.538 176.124 176.600 0.104 0.000 1.067 242 K CA -0.524 55.825 56.287 0.102 0.000 0.900 242 K CB 1.393 33.957 32.500 0.107 0.000 1.124 242 K HN 0.470 nan 8.250 nan 0.000 0.469 243 E N 1.820 122.082 120.200 0.103 0.000 2.415 243 E HA -0.042 4.308 4.350 -0.000 0.000 0.260 243 E C 0.467 177.172 176.600 0.175 0.000 1.016 243 E CA -0.124 56.358 56.400 0.136 0.000 0.924 243 E CB 0.664 30.438 29.700 0.123 0.000 0.961 243 E HN 0.740 nan 8.360 nan 0.000 0.459 244 A N 5.247 128.218 122.820 0.253 0.000 2.147 244 A HA 0.058 4.378 4.320 -0.000 0.000 0.211 244 A C 0.164 177.969 177.584 0.368 0.000 1.160 244 A CA 0.040 52.260 52.037 0.304 0.000 0.781 244 A CB 0.238 19.440 19.000 0.338 0.000 0.842 244 A HN 0.577 nan 8.150 nan 0.000 0.475 245 F N 1.306 121.382 119.950 0.210 0.000 2.436 245 F HA 0.547 5.074 4.527 -0.000 0.000 0.340 245 F C 0.254 176.050 175.800 -0.007 0.000 1.113 245 F CA -0.397 57.636 58.000 0.055 0.000 1.022 245 F CB 1.643 40.595 39.000 -0.080 0.000 1.128 245 F HN 0.066 nan 8.300 nan 0.000 0.466 246 S N 5.903 121.411 115.700 -0.320 0.000 2.595 246 S HA 0.828 5.297 4.470 -0.000 0.000 0.281 246 S C -1.842 172.335 174.600 -0.705 0.000 1.117 246 S CA -0.849 57.173 58.200 -0.296 0.000 0.873 246 S CB 2.079 65.224 63.200 -0.090 0.000 1.108 246 S HN 0.770 nan 8.310 nan 0.000 0.477 247 L N 2.151 122.866 121.223 -0.847 0.000 2.436 247 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 247 L C -1.211 174.892 176.870 -1.279 0.000 0.974 247 L CA -0.054 54.252 54.840 -0.891 0.000 0.826 247 L CB 1.684 43.492 42.059 -0.419 0.000 1.291 247 L HN 1.003 nan 8.230 nan 0.000 0.406 248 H N 2.122 120.669 119.070 -0.871 0.000 2.949 248 H HA 0.786 5.342 4.556 -0.000 0.000 0.356 248 H C -1.135 173.536 175.328 -1.094 0.000 1.212 248 H CA -0.857 54.599 56.048 -0.987 0.000 1.136 248 H CB 2.183 31.248 29.762 -1.162 0.000 1.869 248 H HN 0.581 nan 8.280 nan 0.000 0.556 249 S N -0.429 114.899 115.700 -0.621 0.000 2.790 249 S HA 0.618 5.088 4.470 -0.000 0.000 0.292 249 S C -1.349 173.184 174.600 -0.112 0.000 1.197 249 S CA -0.764 57.223 58.200 -0.354 0.000 0.851 249 S CB 2.021 65.054 63.200 -0.278 0.000 1.217 249 S HN 0.629 nan 8.310 nan 0.000 0.526 250 R N 0.384 120.895 120.500 0.018 0.000 2.774 250 R HA 0.525 4.865 4.340 -0.000 0.000 0.272 250 R C -1.279 175.045 176.300 0.039 0.000 1.000 250 R CA -0.819 55.324 56.100 0.071 0.000 0.906 250 R CB 1.250 31.647 30.300 0.161 0.000 1.227 250 R HN 0.517 nan 8.270 nan 0.000 0.468 251 L N 2.074 123.318 121.223 0.036 0.000 2.380 251 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 251 L C 1.318 178.224 176.870 0.061 0.000 1.138 251 L CA -0.193 54.669 54.840 0.036 0.000 0.832 251 L CB 1.048 43.123 42.059 0.026 0.000 1.124 251 L HN 0.601 nan 8.230 nan 0.000 0.454 252 V N -1.649 118.312 119.914 0.078 0.000 3.556 252 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 252 V C -0.160 176.033 176.094 0.164 0.000 1.422 252 V CA 0.034 62.390 62.300 0.093 0.000 1.038 252 V CB -0.145 31.719 31.823 0.069 0.000 0.850 252 V HN 0.854 nan 8.190 nan 0.000 0.437 253 H N -0.743 118.343 119.070 0.027 0.000 3.112 253 H HA 0.769 5.325 4.556 -0.000 0.000 0.347 253 H C -1.830 173.531 175.328 0.055 0.000 1.188 253 H CA -0.420 55.650 56.048 0.037 0.000 1.240 253 H CB 2.155 31.933 29.762 0.028 0.000 1.920 253 H HN 0.008 nan 8.280 nan 0.000 0.535 254 V N 4.992 124.741 119.914 -0.274 0.000 2.760 254 V HA 0.557 4.677 4.120 -0.000 0.000 0.309 254 V C -0.943 175.013 176.094 -0.230 0.000 1.077 254 V CA -0.811 61.399 62.300 -0.149 0.000 0.910 254 V CB 2.011 33.847 31.823 0.022 0.000 1.008 254 V HN 0.885 nan 8.190 nan 0.000 0.424 255 K N 2.251 122.616 120.400 -0.058 0.000 2.575 255 K HA 0.642 4.962 4.320 -0.000 0.000 0.279 255 K C -1.515 174.978 176.600 -0.179 0.000 0.969 255 K CA -1.127 55.111 56.287 -0.081 0.000 0.868 255 K CB 2.744 35.117 32.500 -0.212 0.000 1.457 255 K HN 0.429 nan 8.250 nan 0.000 0.426 256 K N 2.794 122.879 120.400 -0.526 0.000 2.240 256 K HA 0.346 4.666 4.320 -0.000 0.000 0.271 256 K C -0.783 175.551 176.600 -0.443 0.000 1.018 256 K CA -0.684 55.066 56.287 -0.894 0.000 0.874 256 K CB 0.791 32.386 32.500 -1.507 0.000 1.098 256 K HN 0.547 nan 8.250 nan 0.000 0.458 257 L N 3.185 124.217 121.223 -0.318 0.000 2.399 257 L HA 0.322 4.662 4.340 -0.000 0.000 0.265 257 L C 0.302 177.073 176.870 -0.165 0.000 1.089 257 L CA -0.905 53.833 54.840 -0.171 0.000 0.802 257 L CB 1.536 43.551 42.059 -0.074 0.000 1.180 257 L HN 0.594 nan 8.230 nan 0.000 0.454 258 Q N 1.579 121.313 119.800 -0.110 0.000 2.248 258 Q HA 0.420 4.760 4.340 -0.000 0.000 0.263 258 Q C -2.339 173.621 176.000 -0.066 0.000 1.007 258 Q CA -1.973 53.775 55.803 -0.091 0.000 0.877 258 Q CB 1.550 30.243 28.738 -0.075 0.000 1.315 258 Q HN 0.292 nan 8.270 nan 0.000 0.454 259 P HA -0.028 nan 4.420 nan 0.000 0.265 259 P C 0.573 177.840 177.300 -0.054 0.000 1.193 259 P CA 1.029 64.096 63.100 -0.056 0.000 0.765 259 P CB 0.422 32.093 31.700 -0.047 0.000 0.823 260 G N 1.785 110.546 108.800 -0.066 0.000 2.232 260 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.226 260 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.226 260 G C 0.018 174.889 174.900 -0.048 0.000 0.996 260 G CA -0.341 44.725 45.100 -0.057 0.000 0.626 260 G HN 0.571 nan 8.290 nan 0.000 0.509 261 E N 1.130 121.305 120.200 -0.042 0.000 2.338 261 E HA 0.452 4.802 4.350 -0.000 0.000 0.272 261 E C 0.076 176.674 176.600 -0.003 0.000 1.029 261 E CA 0.103 56.491 56.400 -0.020 0.000 0.872 261 E CB 0.806 30.495 29.700 -0.019 0.000 1.015 261 E HN 0.303 nan 8.360 nan 0.000 0.417 262 K N 0.990 121.400 120.400 0.016 0.000 2.095 262 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 262 K C -0.911 175.744 176.600 0.092 0.000 0.977 262 K CA -0.598 55.720 56.287 0.051 0.000 0.900 262 K CB 1.603 34.123 32.500 0.033 0.000 1.060 262 K HN 0.152 nan 8.250 nan 0.000 0.449 263 V N 1.629 121.640 119.914 0.162 0.000 2.588 263 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 263 V C -0.098 176.024 176.094 0.045 0.000 1.042 263 V CA -0.591 61.772 62.300 0.104 0.000 0.877 263 V CB 1.294 33.186 31.823 0.116 0.000 0.996 263 V HN 0.995 nan 8.190 nan 0.000 0.425 264 S N 3.015 118.684 115.700 -0.052 0.000 3.697 264 S HA -0.192 4.278 4.470 -0.000 0.000 0.638 264 S C -0.502 174.034 174.600 -0.107 0.000 2.176 264 S CA 0.002 58.108 58.200 -0.157 0.000 2.349 264 S CB -0.585 62.557 63.200 -0.097 0.000 0.329 264 S HN 0.720 nan 8.310 nan 0.000 1.794 265 Y N 1.586 121.920 120.300 0.057 0.000 2.712 265 Y HA 0.314 4.864 4.550 -0.000 0.000 0.333 265 Y C 1.922 177.853 175.900 0.052 0.000 1.225 265 Y CA 1.103 59.236 58.100 0.054 0.000 1.499 265 Y CB -0.365 38.130 38.460 0.058 0.000 1.288 265 Y HN 1.436 nan 8.280 nan 0.000 0.575 266 G N 1.991 110.936 108.800 0.241 0.000 2.196 266 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.268 266 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.268 266 G C 0.730 175.695 174.900 0.108 0.000 0.975 266 G CA 0.408 45.593 45.100 0.142 0.000 0.648 266 G HN 1.910 nan 8.290 nan 0.000 0.538 267 A N -1.179 121.705 122.820 0.107 0.000 2.511 267 A HA 0.012 4.332 4.320 -0.000 0.000 0.297 267 A C 2.008 179.647 177.584 0.093 0.000 1.476 267 A CA 2.383 54.471 52.037 0.087 0.000 0.757 267 A CB -2.205 16.831 19.000 0.059 0.000 1.072 267 A HN 2.395 nan 8.150 nan 0.000 0.413 268 T N -3.264 111.363 114.554 0.121 0.000 3.118 268 T HA 0.266 4.616 4.350 -0.000 0.000 0.260 268 T C 0.276 175.080 174.700 0.174 0.000 1.139 268 T CA 1.310 63.487 62.100 0.128 0.000 1.085 268 T CB -0.146 68.803 68.868 0.136 0.000 0.934 268 T HN 1.282 nan 8.240 nan 0.000 0.518 269 Y N 1.276 121.598 120.300 0.038 0.000 2.425 269 Y HA 0.539 5.089 4.550 -0.000 0.000 0.344 269 Y C -1.118 174.794 175.900 0.019 0.000 0.969 269 Y CA -0.856 57.264 58.100 0.034 0.000 1.052 269 Y CB 2.119 40.593 38.460 0.023 0.000 1.215 269 Y HN 0.011 nan 8.280 nan 0.000 0.451 270 T N 4.986 119.094 114.554 -0.743 0.000 2.881 270 T HA 0.664 5.014 4.350 -0.000 0.000 0.290 270 T C -0.709 173.534 174.700 -0.762 0.000 1.000 270 T CA -0.617 61.173 62.100 -0.518 0.000 0.978 270 T CB 1.348 70.060 68.868 -0.259 0.000 0.997 270 T HN 0.848 nan 8.240 nan 0.000 0.443 271 A N 2.440 125.039 122.820 -0.368 0.000 2.451 271 A HA 0.300 4.620 4.320 -0.000 0.000 0.266 271 A C 1.253 178.746 177.584 -0.152 0.000 1.119 271 A CA -0.183 51.746 52.037 -0.180 0.000 0.786 271 A CB 0.236 19.232 19.000 -0.007 0.000 1.061 271 A HN 0.685 nan 8.150 nan 0.000 0.503 272 Q N 0.736 120.461 119.800 -0.126 0.000 2.389 272 Q HA 0.063 4.403 4.340 -0.000 0.000 0.204 272 Q C 0.772 176.747 176.000 -0.043 0.000 0.944 272 Q CA 1.515 57.269 55.803 -0.081 0.000 0.908 272 Q CB 0.138 28.839 28.738 -0.062 0.000 1.002 272 Q HN 0.980 nan 8.270 nan 0.000 0.493 273 T N -4.010 110.528 114.554 -0.027 0.000 2.816 273 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 273 T C -0.652 174.029 174.700 -0.031 0.000 1.230 273 T CA -1.075 61.013 62.100 -0.020 0.000 1.007 273 T CB 1.713 70.582 68.868 0.001 0.000 1.289 273 T HN 0.068 nan 8.240 nan 0.000 0.508 274 E N 1.305 121.476 120.200 -0.048 0.000 2.406 274 E HA 0.190 4.540 4.350 -0.000 0.000 0.258 274 E C -0.142 176.396 176.600 -0.103 0.000 1.043 274 E CA -0.147 56.193 56.400 -0.099 0.000 0.929 274 E CB 0.174 29.812 29.700 -0.103 0.000 0.969 274 E HN 0.684 nan 8.360 nan 0.000 0.462 275 E N 3.598 123.710 120.200 -0.148 0.000 2.393 275 E HA 0.290 4.640 4.350 -0.000 0.000 0.273 275 E C -1.359 175.106 176.600 -0.225 0.000 0.918 275 E CA -1.124 55.221 56.400 -0.091 0.000 0.773 275 E CB 0.636 30.362 29.700 0.043 0.000 1.275 275 E HN 0.384 nan 8.360 nan 0.000 0.451 276 W N 1.739 123.043 121.300 0.006 0.000 2.338 276 W HA 0.384 5.044 4.660 0.000 0.000 0.307 276 W C -0.423 176.081 176.519 -0.026 0.000 1.167 276 W CA -0.554 56.780 57.345 -0.017 0.000 1.208 276 W CB 0.948 30.395 29.460 -0.022 0.000 1.228 276 W HN 0.310 nan 8.180 nan 0.000 0.499 277 I N 3.543 124.193 120.570 0.134 0.000 2.404 277 I HA 0.502 4.671 4.170 -0.000 0.000 0.293 277 I C 0.579 176.718 176.117 0.037 0.000 0.992 277 I CA -0.723 60.608 61.300 0.052 0.000 1.149 277 I CB 0.941 38.937 38.000 -0.007 0.000 1.315 277 I HN 0.522 nan 8.210 nan 0.000 0.446 278 G N 3.871 112.683 108.800 0.020 0.000 2.416 278 G HA2 0.625 4.585 3.960 -0.000 0.000 0.329 278 G HA3 0.625 4.585 3.960 -0.000 0.000 0.329 278 G C -0.815 174.087 174.900 0.004 0.000 1.173 278 G CA -0.256 44.850 45.100 0.010 0.000 0.929 278 G HN 0.493 nan 8.290 nan 0.000 0.475 279 T N 1.964 116.535 114.554 0.030 0.000 2.779 279 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 279 T C 0.234 174.951 174.700 0.028 0.000 0.987 279 T CA -0.156 61.967 62.100 0.038 0.000 0.966 279 T CB 0.946 69.870 68.868 0.093 0.000 0.933 279 T HN 0.606 nan 8.240 nan 0.000 0.442 280 I N 0.944 121.511 120.570 -0.005 0.000 2.603 280 I HA 0.612 4.782 4.170 -0.000 0.000 0.300 280 I C -2.516 173.581 176.117 -0.033 0.000 1.017 280 I CA -3.378 57.906 61.300 -0.027 0.000 1.098 280 I CB 2.409 40.363 38.000 -0.077 0.000 1.279 280 I HN 0.233 nan 8.210 nan 0.000 0.437 281 P HA 0.338 nan 4.420 nan 0.000 0.218 281 P C -0.615 176.647 177.300 -0.063 0.000 1.793 281 P CA 0.378 63.463 63.100 -0.025 0.000 0.941 281 P CB -0.007 31.702 31.700 0.014 0.000 1.919 282 I N -0.222 120.293 120.570 -0.092 0.000 2.752 282 I HA 0.721 4.891 4.170 -0.000 0.000 0.295 282 I C -0.668 175.421 176.117 -0.047 0.000 1.219 282 I CA -0.637 60.593 61.300 -0.118 0.000 1.030 282 I CB 2.445 40.291 38.000 -0.257 0.000 1.259 282 I HN 0.177 nan 8.210 nan 0.000 0.423 283 G N 3.802 112.597 108.800 -0.008 0.000 2.782 283 G HA2 0.214 4.174 3.960 -0.000 0.000 0.304 283 G HA3 0.214 4.174 3.960 -0.000 0.000 0.304 283 G C -0.414 174.544 174.900 0.098 0.000 1.315 283 G CA -0.144 44.977 45.100 0.034 0.000 0.791 283 G HN 0.688 nan 8.290 nan 0.000 0.519 284 Y N -1.217 119.157 120.300 0.122 0.000 2.403 284 Y HA 0.250 4.800 4.550 -0.000 0.000 0.291 284 Y C 2.449 178.387 175.900 0.063 0.000 1.143 284 Y CA 1.337 59.487 58.100 0.084 0.000 1.257 284 Y CB -0.706 37.780 38.460 0.044 0.000 0.984 284 Y HN 0.365 nan 8.280 nan 0.000 0.550 285 A N 0.312 123.107 122.820 -0.042 0.000 2.209 285 A HA -0.067 4.253 4.320 -0.000 0.000 0.212 285 A C 1.379 178.961 177.584 -0.004 0.000 1.158 285 A CA 1.258 53.310 52.037 0.025 0.000 0.742 285 A CB -0.510 18.447 19.000 -0.073 0.000 0.790 285 A HN 0.537 nan 8.150 nan 0.000 0.472 286 D N -1.594 118.809 120.400 0.007 0.000 2.369 286 D HA 0.249 4.888 4.640 -0.000 0.000 0.211 286 D C 1.340 177.681 176.300 0.067 0.000 1.077 286 D CA 1.029 55.020 54.000 -0.014 0.000 0.842 286 D CB 0.588 41.370 40.800 -0.029 0.000 0.947 286 D HN 0.537 nan 8.370 nan 0.000 0.509 287 G N 0.744 109.619 108.800 0.126 0.000 2.179 287 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 287 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 287 G C 0.022 175.034 174.900 0.186 0.000 0.990 287 G CA -0.304 44.873 45.100 0.129 0.000 0.646 287 G HN 0.353 nan 8.290 nan 0.000 0.517 288 W N 3.921 125.221 121.300 0.001 0.000 1.864 288 W HA 0.552 5.212 4.660 -0.000 0.000 0.425 288 W C 0.594 177.144 176.519 0.051 0.000 0.791 288 W CA -0.723 56.617 57.345 -0.009 0.000 1.650 288 W CB -0.393 29.052 29.460 -0.025 0.000 1.791 288 W HN 0.083 nan 8.180 nan 0.000 0.266 289 L N 3.879 125.037 121.223 -0.108 0.000 2.516 289 L HA -0.100 4.240 4.340 -0.000 0.000 0.288 289 L C 1.869 178.672 176.870 -0.111 0.000 1.246 289 L CA 0.460 55.252 54.840 -0.080 0.000 0.844 289 L CB 0.252 42.223 42.059 -0.146 0.000 1.106 289 L HN 0.366 nan 8.230 nan 0.000 0.509 290 R N 0.932 121.403 120.500 -0.050 0.000 2.159 290 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 290 R C 2.075 178.338 176.300 -0.063 0.000 1.131 290 R CA 1.172 57.255 56.100 -0.029 0.000 0.982 290 R CB -0.270 29.979 30.300 -0.085 0.000 0.868 290 R HN 0.477 nan 8.270 nan 0.000 0.453 291 R N 0.941 121.383 120.500 -0.097 0.000 2.293 291 R HA -0.062 4.278 4.340 -0.000 0.000 0.219 291 R C 1.117 177.418 176.300 0.002 0.000 1.091 291 R CA 0.752 56.816 56.100 -0.061 0.000 1.004 291 R CB -0.003 30.240 30.300 -0.095 0.000 0.865 291 R HN 0.197 nan 8.270 nan 0.000 0.469 292 L N 0.312 121.446 121.223 -0.149 0.000 2.629 292 L HA 0.066 4.406 4.340 -0.000 0.000 0.230 292 L C 2.084 178.895 176.870 -0.098 0.000 1.151 292 L CA 0.041 54.730 54.840 -0.251 0.000 0.924 292 L CB -0.065 41.503 42.059 -0.819 0.000 1.137 292 L HN 0.281 nan 8.230 nan 0.000 0.457 293 Q N 0.474 120.251 119.800 -0.038 0.000 2.156 293 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 293 Q C 1.026 176.866 176.000 -0.267 0.000 0.995 293 Q CA 2.073 57.782 55.803 -0.157 0.000 0.877 293 Q CB -0.031 28.556 28.738 -0.252 0.000 0.920 293 Q HN 0.597 nan 8.270 nan 0.000 0.416 294 H N -1.483 117.667 119.070 0.134 0.000 2.519 294 H HA 0.183 4.739 4.556 -0.000 0.000 0.289 294 H C -0.715 174.601 175.328 -0.020 0.000 1.040 294 H CA -0.611 55.484 56.048 0.078 0.000 1.165 294 H CB 0.156 30.017 29.762 0.164 0.000 1.462 294 H HN 0.138 nan 8.280 nan 0.000 0.555 295 F N 1.048 120.807 119.950 -0.319 0.000 2.403 295 F HA 0.216 4.742 4.527 -0.000 0.000 0.320 295 F C 0.279 175.916 175.800 -0.272 0.000 1.176 295 F CA -0.579 57.156 58.000 -0.442 0.000 1.206 295 F CB 0.542 39.175 39.000 -0.611 0.000 1.235 295 F HN 0.146 nan 8.300 nan 0.000 0.565 296 H N 1.417 120.068 119.070 -0.699 0.000 2.457 296 H HA 0.564 5.120 4.556 -0.000 0.000 0.335 296 H C -0.512 174.599 175.328 -0.362 0.000 1.115 296 H CA -0.581 55.223 56.048 -0.406 0.000 1.219 296 H CB 1.482 31.028 29.762 -0.360 0.000 1.471 296 H HN 0.464 nan 8.280 nan 0.000 0.491 297 V N 1.003 120.907 119.914 -0.016 0.000 3.177 297 V HA 0.557 4.677 4.120 -0.000 0.000 0.319 297 V C -0.409 175.675 176.094 -0.018 0.000 1.125 297 V CA -1.166 61.135 62.300 0.003 0.000 1.029 297 V CB 1.622 33.444 31.823 -0.002 0.000 1.119 297 V HN 0.536 nan 8.190 nan 0.000 0.452 298 L N 1.697 122.903 121.223 -0.029 0.000 2.296 298 L HA 0.785 5.125 4.340 -0.000 0.000 0.286 298 L C -0.690 176.166 176.870 -0.024 0.000 1.023 298 L CA -0.668 54.157 54.840 -0.025 0.000 0.812 298 L CB 1.628 43.675 42.059 -0.020 0.000 1.223 298 L HN 0.588 nan 8.230 nan 0.000 0.421 299 V N 3.071 122.975 119.914 -0.018 0.000 2.655 299 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 299 V C -0.449 175.635 176.094 -0.017 0.000 1.082 299 V CA -0.143 62.147 62.300 -0.017 0.000 0.899 299 V CB 1.743 33.555 31.823 -0.018 0.000 1.014 299 V HN 0.911 nan 8.190 nan 0.000 0.429 300 D N 4.819 125.209 120.400 -0.016 0.000 2.800 300 D HA -0.132 4.508 4.640 -0.000 0.000 0.232 300 D C 1.101 177.390 176.300 -0.018 0.000 1.137 300 D CA 2.111 56.099 54.000 -0.020 0.000 0.718 300 D CB -1.153 39.630 40.800 -0.029 0.000 1.084 300 D HN 2.092 nan 8.370 nan 0.000 0.432 301 G N -0.687 108.104 108.800 -0.015 0.000 2.166 301 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 301 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 301 G C 0.178 175.066 174.900 -0.019 0.000 0.986 301 G CA 0.905 45.996 45.100 -0.015 0.000 0.683 301 G HN 0.637 nan 8.290 nan 0.000 0.527 302 Q N -0.672 119.116 119.800 -0.020 0.000 2.413 302 Q HA 0.538 4.878 4.340 -0.000 0.000 0.276 302 Q C -0.247 175.741 176.000 -0.021 0.000 1.099 302 Q CA -1.028 54.762 55.803 -0.023 0.000 0.814 302 Q CB 1.711 30.440 28.738 -0.016 0.000 1.379 302 Q HN 0.195 nan 8.270 nan 0.000 0.436 303 K N 0.916 121.294 120.400 -0.036 0.000 2.322 303 K HA 0.551 4.871 4.320 -0.000 0.000 0.283 303 K C -0.893 175.746 176.600 0.065 0.000 1.042 303 K CA -0.162 56.108 56.287 -0.028 0.000 0.958 303 K CB 0.920 33.323 32.500 -0.161 0.000 0.984 303 K HN 0.602 nan 8.250 nan 0.000 0.473 304 A N 5.145 128.033 122.820 0.114 0.000 2.359 304 A HA 0.465 4.785 4.320 -0.000 0.000 0.303 304 A C -2.546 175.080 177.584 0.070 0.000 1.066 304 A CA -1.715 50.387 52.037 0.108 0.000 0.730 304 A CB 1.186 20.207 19.000 0.035 0.000 1.211 304 A HN 0.389 nan 8.150 nan 0.000 0.439 305 P HA 0.322 nan 4.420 nan 0.000 0.275 305 P C -0.481 176.701 177.300 -0.197 0.000 1.228 305 P CA -0.034 62.857 63.100 -0.348 0.000 0.786 305 P CB 0.841 32.332 31.700 -0.348 0.000 0.927 306 I N 2.286 122.743 120.570 -0.189 0.000 2.471 306 I HA 0.117 4.287 4.170 -0.000 0.000 0.286 306 I C 0.422 176.403 176.117 -0.225 0.000 1.079 306 I CA -0.278 60.949 61.300 -0.122 0.000 1.398 306 I CB 0.843 38.838 38.000 -0.008 0.000 1.403 306 I HN 0.025 nan 8.210 nan 0.000 0.530 307 V N 6.373 126.115 119.914 -0.286 0.000 2.459 307 V HA 0.801 4.921 4.120 -0.000 0.000 0.295 307 V C 0.456 176.317 176.094 -0.389 0.000 1.029 307 V CA 0.072 62.061 62.300 -0.519 0.000 0.874 307 V CB 1.145 32.449 31.823 -0.864 0.000 0.985 307 V HN 1.087 nan 8.190 nan 0.000 0.438 308 G N 5.218 113.849 108.800 -0.283 0.000 2.795 308 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.664 308 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.664 308 G C -0.532 174.336 174.900 -0.052 0.000 1.381 308 G CA -0.927 44.128 45.100 -0.074 0.000 0.853 308 G HN 0.642 nan 8.290 nan 0.000 0.545 309 R N -0.551 119.965 120.500 0.028 0.000 2.570 309 R HA 0.250 4.590 4.340 -0.000 0.000 0.277 309 R C 1.064 177.423 176.300 0.098 0.000 1.039 309 R CA -0.323 55.826 56.100 0.081 0.000 1.065 309 R CB -0.030 30.384 30.300 0.190 0.000 0.964 309 R HN 0.492 nan 8.270 nan 0.000 0.428 310 I N 3.118 123.763 120.570 0.124 0.000 2.496 310 I HA -0.011 4.159 4.170 -0.000 0.000 0.285 310 I C 0.632 176.930 176.117 0.303 0.000 1.080 310 I CA -0.063 61.345 61.300 0.180 0.000 1.404 310 I CB 0.588 38.706 38.000 0.195 0.000 1.403 310 I HN 0.422 nan 8.210 nan 0.000 0.539 311 C N 5.491 124.913 119.300 0.203 0.000 2.365 311 C HA 0.190 4.650 4.460 -0.000 0.000 0.374 311 C C 1.937 176.772 174.990 -0.258 0.000 1.318 311 C CA -0.554 58.567 59.018 0.172 0.000 2.239 311 C CB 1.329 29.128 27.740 0.098 0.000 2.144 311 C HN 0.891 nan 8.230 nan 0.000 0.581 312 M N 1.022 120.256 119.600 -0.610 0.000 2.159 312 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 312 M C 0.673 176.665 176.300 -0.514 0.000 1.063 312 M CA 2.009 56.613 55.300 -1.160 0.000 1.110 312 M CB -0.105 32.132 32.600 -0.605 0.000 1.374 312 M HN 0.724 nan 8.290 nan 0.000 0.411 313 D N -1.323 118.931 120.400 -0.243 0.000 2.520 313 D HA 0.163 4.803 4.640 -0.000 0.000 0.223 313 D C -0.167 176.089 176.300 -0.074 0.000 1.186 313 D CA 0.100 54.022 54.000 -0.130 0.000 0.821 313 D CB 0.612 41.362 40.800 -0.083 0.000 1.072 313 D HN 0.446 nan 8.370 nan 0.000 0.518 314 Q N 0.208 119.973 119.800 -0.058 0.000 2.511 314 Q HA 0.649 4.989 4.340 -0.000 0.000 0.289 314 Q C -0.836 175.166 176.000 0.004 0.000 1.021 314 Q CA -0.942 54.846 55.803 -0.025 0.000 0.785 314 Q CB 3.149 31.875 28.738 -0.019 0.000 1.472 314 Q HN 0.272 nan 8.270 nan 0.000 0.411 315 C N -1.196 118.106 119.300 0.005 0.000 3.307 315 C HA 0.855 5.315 4.460 -0.000 0.000 0.333 315 C C -1.433 173.550 174.990 -0.011 0.000 1.291 315 C CA -0.837 58.192 59.018 0.019 0.000 1.273 315 C CB 0.772 28.564 27.740 0.086 0.000 1.580 315 C HN 0.839 nan 8.230 nan 0.000 0.481 316 M N 2.542 122.121 119.600 -0.035 0.000 2.528 316 M HA 0.816 5.296 4.480 -0.000 0.000 0.321 316 M C -0.206 176.042 176.300 -0.086 0.000 1.153 316 M CA -0.809 54.456 55.300 -0.058 0.000 0.951 316 M CB 1.639 34.191 32.600 -0.079 0.000 1.705 316 M HN 0.840 nan 8.290 nan 0.000 0.451 317 I N -1.358 119.169 120.570 -0.072 0.000 2.828 317 I HA 0.709 4.879 4.170 -0.000 0.000 0.302 317 I C -0.695 175.387 176.117 -0.057 0.000 1.101 317 I CA -1.152 60.103 61.300 -0.076 0.000 1.031 317 I CB 2.213 40.189 38.000 -0.040 0.000 1.231 317 I HN 0.683 nan 8.210 nan 0.000 0.427 318 R N 5.104 125.570 120.500 -0.055 0.000 2.210 318 R HA 0.567 4.907 4.340 -0.000 0.000 0.338 318 R C -1.173 175.156 176.300 0.049 0.000 1.062 318 R CA -0.439 55.665 56.100 0.006 0.000 0.902 318 R CB 0.527 30.839 30.300 0.020 0.000 1.050 318 R HN 0.728 nan 8.270 nan 0.000 0.461 319 L N 6.816 128.090 121.223 0.085 0.000 2.418 319 L HA 0.319 4.659 4.340 -0.000 0.000 0.265 319 L C -1.002 175.922 176.870 0.091 0.000 1.143 319 L CA -1.981 52.906 54.840 0.078 0.000 0.809 319 L CB 0.953 43.062 42.059 0.084 0.000 1.124 319 L HN 0.607 nan 8.230 nan 0.000 0.456 320 P HA 0.000 nan 4.420 nan 0.000 0.223 320 P C 0.461 177.781 177.300 0.033 0.000 1.151 320 P CA 0.810 63.932 63.100 0.037 0.000 0.787 320 P CB 0.476 32.178 31.700 0.005 0.000 0.788 321 G N -0.699 108.088 108.800 -0.022 0.000 2.340 321 G HA2 0.336 4.296 3.960 -0.000 0.000 0.299 321 G HA3 0.336 4.296 3.960 -0.000 0.000 0.299 321 G C -3.406 171.185 174.900 -0.515 0.000 1.291 321 G CA -0.811 44.182 45.100 -0.179 0.000 0.841 321 G HN -0.250 nan 8.290 nan 0.000 0.500 322 P HA 0.496 nan 4.420 nan 0.000 0.276 322 P C -0.731 176.253 177.300 -0.527 0.000 1.235 322 P CA 0.059 62.438 63.100 -1.202 0.000 0.772 322 P CB 1.282 31.905 31.700 -1.794 0.000 0.871 323 L N 4.855 125.882 121.223 -0.326 0.000 2.371 323 L HA 0.548 4.887 4.340 -0.000 0.000 0.262 323 L C -2.132 174.661 176.870 -0.128 0.000 1.006 323 L CA -2.545 52.187 54.840 -0.181 0.000 0.818 323 L CB 2.502 44.495 42.059 -0.111 0.000 1.354 323 L HN 0.235 nan 8.230 nan 0.000 0.415 324 P HA 0.100 nan 4.420 nan 0.000 0.274 324 P C -0.480 176.812 177.300 -0.014 0.000 1.231 324 P CA -0.285 62.787 63.100 -0.047 0.000 0.790 324 P CB 1.038 32.715 31.700 -0.037 0.000 0.951 325 V N 1.970 121.891 119.914 0.011 0.000 2.599 325 V HA 0.295 4.415 4.120 -0.000 0.000 0.300 325 V C 1.661 177.774 176.094 0.031 0.000 1.034 325 V CA 2.128 64.451 62.300 0.038 0.000 1.115 325 V CB -0.203 31.658 31.823 0.064 0.000 0.934 325 V HN 1.097 nan 8.190 nan 0.000 0.485 326 G N 3.622 112.446 108.800 0.040 0.000 2.201 326 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.212 326 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.212 326 G C 0.339 175.267 174.900 0.046 0.000 0.994 326 G CA -0.026 45.102 45.100 0.046 0.000 0.644 326 G HN 0.730 nan 8.290 nan 0.000 0.508 327 T N 2.199 116.770 114.554 0.027 0.000 2.902 327 T HA 0.317 4.667 4.350 -0.000 0.000 0.301 327 T C 0.557 175.278 174.700 0.036 0.000 1.012 327 T CA 0.506 62.617 62.100 0.019 0.000 1.151 327 T CB 1.224 70.088 68.868 -0.005 0.000 0.946 327 T HN 0.388 nan 8.240 nan 0.000 0.542 328 K N 2.992 123.420 120.400 0.046 0.000 2.368 328 K HA 0.268 4.588 4.320 -0.000 0.000 0.282 328 K C -0.917 175.690 176.600 0.011 0.000 1.035 328 K CA -0.274 56.049 56.287 0.060 0.000 0.973 328 K CB 0.381 32.931 32.500 0.083 0.000 0.957 328 K HN 0.316 nan 8.250 nan 0.000 0.474 329 V N 3.704 123.601 119.914 -0.027 0.000 2.448 329 V HA 0.215 4.335 4.120 -0.000 0.000 0.295 329 V C -0.338 175.688 176.094 -0.113 0.000 1.025 329 V CA -0.705 61.551 62.300 -0.073 0.000 0.859 329 V CB 1.951 33.710 31.823 -0.106 0.000 0.988 329 V HN 0.789 nan 8.190 nan 0.000 0.431 330 T N 6.206 120.709 114.554 -0.084 0.000 2.772 330 T HA 0.442 4.791 4.350 -0.000 0.000 0.288 330 T C 0.761 175.352 174.700 -0.181 0.000 0.994 330 T CA -0.208 61.824 62.100 -0.114 0.000 0.951 330 T CB 1.254 70.132 68.868 0.017 0.000 0.933 330 T HN 0.377 nan 8.240 nan 0.000 0.447 331 L N 3.480 124.504 121.223 -0.332 0.000 2.249 331 L HA 0.418 4.758 4.340 -0.000 0.000 0.207 331 L C 0.438 177.284 176.870 -0.040 0.000 1.090 331 L CA 1.037 55.711 54.840 -0.277 0.000 0.802 331 L CB 0.097 41.679 42.059 -0.794 0.000 0.947 331 L HN 0.563 nan 8.230 nan 0.000 0.453 332 I N -0.613 119.861 120.570 -0.161 0.000 2.534 332 I HA 0.611 4.781 4.170 -0.000 0.000 0.286 332 I C 0.079 176.123 176.117 -0.121 0.000 1.094 332 I CA -0.435 60.852 61.300 -0.022 0.000 1.055 332 I CB 1.583 39.630 38.000 0.079 0.000 1.225 332 I HN 0.114 nan 8.210 nan 0.000 0.435 333 G N 5.279 114.069 108.800 -0.016 0.000 2.332 333 G HA2 0.162 4.122 3.960 -0.000 0.000 0.265 333 G HA3 0.162 4.122 3.960 -0.000 0.000 0.265 333 G C -1.910 173.010 174.900 0.034 0.000 1.329 333 G CA -0.922 44.185 45.100 0.012 0.000 0.949 333 G HN 0.627 nan 8.290 nan 0.000 0.476 334 R N 0.091 120.620 120.500 0.048 0.000 2.740 334 R HA 0.735 5.075 4.340 -0.000 0.000 0.282 334 R C -1.336 174.980 176.300 0.027 0.000 0.969 334 R CA -0.595 55.523 56.100 0.030 0.000 0.918 334 R CB 1.660 31.974 30.300 0.022 0.000 1.175 334 R HN 0.539 nan 8.270 nan 0.000 0.464 335 Q N 2.289 122.097 119.800 0.012 0.000 2.309 335 Q HA 0.269 4.609 4.340 -0.000 0.000 0.254 335 Q C -0.198 175.801 176.000 -0.003 0.000 0.938 335 Q CA 0.140 55.946 55.803 0.006 0.000 0.789 335 Q CB 2.099 30.840 28.738 0.004 0.000 1.313 335 Q HN 1.048 nan 8.270 nan 0.000 0.438 336 G N 3.408 112.205 108.800 -0.004 0.000 2.629 336 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.313 336 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.313 336 G C 0.347 175.243 174.900 -0.006 0.000 1.217 336 G CA 0.705 45.800 45.100 -0.007 0.000 0.994 336 G HN 0.676 nan 8.290 nan 0.000 0.549 337 D N 2.036 122.431 120.400 -0.009 0.000 2.323 337 D HA 0.165 4.805 4.640 -0.000 0.000 0.209 337 D C 0.940 177.234 176.300 -0.010 0.000 0.973 337 D CA 0.729 54.723 54.000 -0.009 0.000 0.874 337 D CB 0.093 40.886 40.800 -0.012 0.000 0.930 337 D HN 0.459 nan 8.370 nan 0.000 0.521 338 E N 0.547 120.739 120.200 -0.013 0.000 2.266 338 E HA 0.366 4.716 4.350 -0.000 0.000 0.277 338 E C -0.408 176.190 176.600 -0.005 0.000 1.018 338 E CA -0.513 55.877 56.400 -0.016 0.000 0.840 338 E CB 2.837 32.521 29.700 -0.027 0.000 1.082 338 E HN -0.192 nan 8.360 nan 0.000 0.395 339 V N 3.935 123.848 119.914 -0.001 0.000 2.851 339 V HA 0.470 4.590 4.120 -0.000 0.000 0.307 339 V C -1.380 174.731 176.094 0.028 0.000 1.129 339 V CA -0.643 61.667 62.300 0.017 0.000 0.932 339 V CB 1.716 33.553 31.823 0.024 0.000 1.024 339 V HN 0.565 nan 8.190 nan 0.000 0.426 340 I N 6.119 126.720 120.570 0.051 0.000 2.418 340 I HA 0.547 4.717 4.170 -0.000 0.000 0.287 340 I C 0.266 176.458 176.117 0.124 0.000 1.008 340 I CA -0.293 61.069 61.300 0.103 0.000 1.104 340 I CB 2.174 40.257 38.000 0.139 0.000 1.264 340 I HN 0.774 nan 8.210 nan 0.000 0.438 341 S N 5.429 121.210 115.700 0.135 0.000 2.722 341 S HA 0.525 4.994 4.470 -0.000 0.000 0.292 341 S C 1.005 175.685 174.600 0.133 0.000 1.135 341 S CA -0.754 57.518 58.200 0.119 0.000 1.003 341 S CB 1.707 64.961 63.200 0.090 0.000 1.067 341 S HN 0.590 nan 8.310 nan 0.000 0.546 342 I N 0.663 121.294 120.570 0.102 0.000 2.361 342 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 342 I C 1.498 177.639 176.117 0.041 0.000 1.133 342 I CA 1.225 62.562 61.300 0.062 0.000 1.413 342 I CB -0.349 37.662 38.000 0.019 0.000 1.073 342 I HN 0.658 nan 8.210 nan 0.000 0.424 343 D N 0.724 121.156 120.400 0.054 0.000 2.178 343 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 343 D C 1.754 178.099 176.300 0.075 0.000 0.974 343 D CA 1.082 55.111 54.000 0.048 0.000 0.841 343 D CB -0.236 40.592 40.800 0.047 0.000 0.953 343 D HN 0.278 nan 8.370 nan 0.000 0.478 344 D N -0.214 120.263 120.400 0.128 0.000 2.117 344 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 344 D C 2.270 178.692 176.300 0.204 0.000 0.982 344 D CA 0.414 54.547 54.000 0.221 0.000 0.828 344 D CB -0.134 40.852 40.800 0.310 0.000 0.967 344 D HN 0.068 nan 8.370 nan 0.000 0.464 345 V N 1.434 121.383 119.914 0.059 0.000 2.343 345 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 345 V C 2.519 178.467 176.094 -0.244 0.000 1.051 345 V CA 1.760 63.863 62.300 -0.328 0.000 1.036 345 V CB -0.774 30.913 31.823 -0.226 0.000 0.654 345 V HN 0.170 nan 8.190 nan 0.000 0.451 346 A N 0.072 122.832 122.820 -0.100 0.000 1.969 346 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 346 A C 2.420 179.979 177.584 -0.041 0.000 1.169 346 A CA 1.859 53.851 52.037 -0.074 0.000 0.635 346 A CB -0.552 18.430 19.000 -0.031 0.000 0.810 346 A HN 0.504 nan 8.150 nan 0.000 0.445 347 R N -1.347 119.158 120.500 0.010 0.000 2.092 347 R HA -0.204 4.136 4.340 -0.000 0.000 0.231 347 R C 2.084 178.405 176.300 0.034 0.000 1.119 347 R CA 1.937 58.060 56.100 0.037 0.000 0.970 347 R CB -0.464 29.889 30.300 0.087 0.000 0.864 347 R HN 0.713 nan 8.270 nan 0.000 0.440 348 H N 0.089 119.124 119.070 -0.058 0.000 2.357 348 H HA 0.027 4.583 4.556 -0.000 0.000 0.301 348 H C 1.761 177.003 175.328 -0.142 0.000 1.082 348 H CA 1.628 57.632 56.048 -0.073 0.000 1.342 348 H CB 0.035 29.694 29.762 -0.172 0.000 1.389 348 H HN 0.155 nan 8.280 nan 0.000 0.511 349 L N 0.411 121.573 121.223 -0.100 0.000 2.552 349 L HA -0.015 4.325 4.340 -0.000 0.000 0.227 349 L C 0.082 176.881 176.870 -0.118 0.000 1.146 349 L CA 0.675 55.431 54.840 -0.140 0.000 0.858 349 L CB -0.120 41.831 42.059 -0.181 0.000 0.969 349 L HN 0.423 nan 8.230 nan 0.000 0.451 350 E N 0.099 120.240 120.200 -0.098 0.000 2.320 350 E HA -0.215 4.135 4.350 -0.000 0.000 0.234 350 E C 0.216 176.779 176.600 -0.062 0.000 1.183 350 E CA 0.589 56.944 56.400 -0.076 0.000 0.713 350 E CB -1.397 28.252 29.700 -0.085 0.000 1.226 350 E HN 0.422 nan 8.360 nan 0.000 0.382 351 T N -1.150 113.372 114.554 -0.054 0.000 2.590 351 T HA 0.751 5.101 4.350 -0.000 0.000 0.282 351 T C -0.814 173.877 174.700 -0.014 0.000 0.989 351 T CA -0.413 61.661 62.100 -0.043 0.000 1.091 351 T CB 1.157 69.989 68.868 -0.060 0.000 1.460 351 T HN 0.326 nan 8.240 nan 0.000 0.499 352 I N 1.036 121.612 120.570 0.010 0.000 2.707 352 I HA 0.558 4.728 4.170 -0.000 0.000 0.309 352 I C 1.228 177.393 176.117 0.080 0.000 1.001 352 I CA -1.101 60.242 61.300 0.073 0.000 1.129 352 I CB 1.666 39.749 38.000 0.139 0.000 1.308 352 I HN 0.729 nan 8.210 nan 0.000 0.466 353 N N 2.643 121.392 118.700 0.082 0.000 2.205 353 N HA -0.280 4.459 4.740 -0.000 0.000 0.186 353 N C 1.299 176.814 175.510 0.008 0.000 1.015 353 N CA 1.662 54.718 53.050 0.010 0.000 0.862 353 N CB -0.995 37.472 38.487 -0.033 0.000 0.986 353 N HN 0.801 nan 8.380 nan 0.000 0.429 354 Y N 0.791 121.062 120.300 -0.049 0.000 2.151 354 Y HA -0.191 4.358 4.550 -0.000 0.000 0.284 354 Y C 2.668 178.470 175.900 -0.164 0.000 1.166 354 Y CA 1.842 59.881 58.100 -0.101 0.000 1.163 354 Y CB -0.453 37.932 38.460 -0.124 0.000 0.974 354 Y HN 0.278 nan 8.280 nan 0.000 0.511 355 E N -0.099 120.127 120.200 0.043 0.000 2.150 355 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 355 E C 2.076 178.623 176.600 -0.089 0.000 0.985 355 E CA 1.014 57.386 56.400 -0.046 0.000 0.814 355 E CB -0.039 29.632 29.700 -0.048 0.000 0.752 355 E HN 0.255 nan 8.360 nan 0.000 0.466 356 V N 2.143 121.995 119.914 -0.104 0.000 2.233 356 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 356 V C -0.698 175.261 176.094 -0.224 0.000 1.050 356 V CA 2.305 64.517 62.300 -0.147 0.000 1.010 356 V CB -1.578 30.161 31.823 -0.140 0.000 0.637 356 V HN 0.385 nan 8.190 nan 0.000 0.444 357 P HA -0.097 nan 4.420 nan 0.000 0.221 357 P C 1.745 178.857 177.300 -0.314 0.000 1.150 357 P CA 1.377 64.097 63.100 -0.634 0.000 0.800 357 P CB -0.261 30.898 31.700 -0.902 0.000 0.787 358 C N -0.374 118.815 119.300 -0.186 0.000 2.440 358 C HA -0.059 4.401 4.460 -0.000 0.000 0.278 358 C C 2.730 177.691 174.990 -0.048 0.000 1.295 358 C CA 1.700 60.661 59.018 -0.094 0.000 1.738 358 C CB -1.907 25.772 27.740 -0.102 0.000 1.987 358 C HN 0.302 nan 8.230 nan 0.000 0.492 359 T N 1.013 115.532 114.554 -0.059 0.000 3.023 359 T HA 0.087 4.437 4.350 -0.000 0.000 0.266 359 T C 0.679 175.390 174.700 0.019 0.000 1.093 359 T CA 0.523 62.615 62.100 -0.014 0.000 1.129 359 T CB -0.180 68.671 68.868 -0.028 0.000 0.899 359 T HN 0.242 nan 8.240 nan 0.000 0.491 360 I N 4.117 124.689 120.570 0.003 0.000 2.578 360 I HA 0.072 4.242 4.170 -0.000 0.000 0.286 360 I C 1.260 177.407 176.117 0.050 0.000 1.126 360 I CA -0.171 61.162 61.300 0.055 0.000 1.380 360 I CB -0.872 37.195 38.000 0.112 0.000 1.408 360 I HN 0.241 nan 8.210 nan 0.000 0.532 361 S N 7.172 122.890 115.700 0.030 0.000 2.626 361 S HA 0.064 4.534 4.470 -0.000 0.000 0.257 361 S C 1.354 175.938 174.600 -0.027 0.000 1.288 361 S CA -0.232 57.983 58.200 0.025 0.000 0.980 361 S CB 0.386 63.572 63.200 -0.023 0.000 0.975 361 S HN 0.578 nan 8.310 nan 0.000 0.577 362 Y N 0.145 120.477 120.300 0.053 0.000 2.384 362 Y HA 0.024 4.574 4.550 -0.000 0.000 0.289 362 Y C 2.149 178.074 175.900 0.042 0.000 1.152 362 Y CA 1.034 59.166 58.100 0.053 0.000 1.258 362 Y CB -0.600 37.893 38.460 0.055 0.000 0.979 362 Y HN 0.511 nan 8.280 nan 0.000 0.549 363 R N 0.707 120.650 120.500 -0.929 0.000 2.148 363 R HA 0.030 4.370 4.340 -0.000 0.000 0.227 363 R C 0.031 176.182 176.300 -0.248 0.000 1.103 363 R CA 0.877 56.614 56.100 -0.606 0.000 0.983 363 R CB -0.353 29.594 30.300 -0.589 0.000 0.874 363 R HN 0.205 nan 8.270 nan 0.000 0.451 364 V N 4.147 123.942 119.914 -0.197 0.000 2.408 364 V HA 0.150 4.270 4.120 -0.000 0.000 0.267 364 V C -2.076 173.933 176.094 -0.141 0.000 1.047 364 V CA -1.883 60.328 62.300 -0.150 0.000 0.937 364 V CB 0.998 32.751 31.823 -0.117 0.000 0.999 364 V HN 0.016 nan 8.190 nan 0.000 0.472 365 P HA 0.304 nan 4.420 nan 0.000 0.269 365 P C -0.564 176.593 177.300 -0.239 0.000 1.215 365 P CA -0.439 62.503 63.100 -0.263 0.000 0.780 365 P CB 0.575 31.907 31.700 -0.614 0.000 0.898 366 R N 1.935 122.317 120.500 -0.196 0.000 2.393 366 R HA 0.513 4.853 4.340 -0.000 0.000 0.315 366 R C -0.552 175.481 176.300 -0.446 0.000 0.952 366 R CA -0.353 55.532 56.100 -0.359 0.000 0.842 366 R CB 0.498 30.560 30.300 -0.396 0.000 1.163 366 R HN 0.450 nan 8.270 nan 0.000 0.450 367 I N 4.889 125.218 120.570 -0.402 0.000 2.321 367 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 367 I C -0.519 175.333 176.117 -0.442 0.000 0.998 367 I CA -0.552 60.572 61.300 -0.294 0.000 1.227 367 I CB 0.797 38.727 38.000 -0.117 0.000 1.368 367 I HN 0.368 nan 8.210 nan 0.000 0.466 368 F N 5.815 125.664 119.950 -0.169 0.000 2.399 368 F HA 0.496 5.023 4.527 -0.000 0.000 0.334 368 F C -0.207 175.391 175.800 -0.338 0.000 1.097 368 F CA -0.395 57.541 58.000 -0.106 0.000 1.076 368 F CB 1.017 39.996 39.000 -0.036 0.000 1.162 368 F HN 0.183 nan 8.300 nan 0.000 0.495 369 F N 1.875 121.937 119.950 0.187 0.000 2.507 369 F HA 0.694 5.221 4.527 -0.000 0.000 0.325 369 F C -0.280 175.560 175.800 0.066 0.000 1.116 369 F CA -0.882 57.179 58.000 0.101 0.000 0.930 369 F CB 2.088 41.125 39.000 0.062 0.000 1.146 369 F HN 0.241 nan 8.300 nan 0.000 0.447 370 R N 1.282 121.878 120.500 0.159 0.000 2.510 370 R HA 0.422 4.762 4.340 -0.000 0.000 0.287 370 R C -1.065 175.204 176.300 -0.053 0.000 1.084 370 R CA -1.107 54.957 56.100 -0.061 0.000 0.934 370 R CB 0.079 30.291 30.300 -0.147 0.000 1.201 370 R HN 0.747 nan 8.270 nan 0.000 0.431 371 H N 2.534 121.626 119.070 0.037 0.000 2.941 371 H HA -0.165 4.391 4.556 -0.000 0.000 0.279 371 H C -0.283 175.073 175.328 0.047 0.000 1.247 371 H CA 0.832 56.883 56.048 0.006 0.000 1.129 371 H CB -0.838 28.916 29.762 -0.015 0.000 1.313 371 H HN 0.738 nan 8.280 nan 0.000 0.384 372 K N -1.338 119.156 120.400 0.157 0.000 3.160 372 K HA -0.210 4.110 4.320 -0.000 0.000 0.280 372 K C -0.451 176.274 176.600 0.209 0.000 1.154 372 K CA 1.621 57.997 56.287 0.148 0.000 0.822 372 K CB -0.607 31.946 32.500 0.089 0.000 1.239 372 K HN 0.697 nan 8.250 nan 0.000 0.489 373 R N -0.369 120.288 120.500 0.261 0.000 2.771 373 R HA 0.514 4.854 4.340 -0.000 0.000 0.274 373 R C -0.357 176.030 176.300 0.145 0.000 0.987 373 R CA -1.112 55.117 56.100 0.216 0.000 0.908 373 R CB 1.323 31.699 30.300 0.127 0.000 1.213 373 R HN -0.041 nan 8.270 nan 0.000 0.468 374 I N 2.556 123.108 120.570 -0.029 0.000 2.517 374 I HA -0.026 4.144 4.170 -0.000 0.000 0.285 374 I C 1.128 177.146 176.117 -0.166 0.000 1.106 374 I CA 0.371 61.450 61.300 -0.369 0.000 1.402 374 I CB 0.751 38.536 38.000 -0.359 0.000 1.399 374 I HN 0.619 nan 8.210 nan 0.000 0.535 375 M N 4.825 124.338 119.600 -0.145 0.000 2.556 375 M HA 0.115 4.595 4.480 -0.000 0.000 0.264 375 M C 0.476 176.760 176.300 -0.027 0.000 1.163 375 M CA 0.928 56.204 55.300 -0.040 0.000 1.186 375 M CB 0.484 33.084 32.600 0.000 0.000 1.321 375 M HN 0.692 nan 8.290 nan 0.000 0.485 376 E N -0.667 119.536 120.200 0.006 0.000 2.409 376 E HA 0.385 4.735 4.350 -0.000 0.000 0.280 376 E C -1.748 174.943 176.600 0.152 0.000 1.079 376 E CA -0.808 55.627 56.400 0.058 0.000 0.840 376 E CB 1.932 31.655 29.700 0.038 0.000 1.309 376 E HN -0.090 nan 8.360 nan 0.000 0.447 377 V N 1.605 121.593 119.914 0.124 0.000 2.448 377 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 377 V C -0.327 175.870 176.094 0.172 0.000 1.025 377 V CA -0.722 61.659 62.300 0.135 0.000 0.859 377 V CB 1.361 33.257 31.823 0.122 0.000 0.988 377 V HN 0.671 nan 8.190 nan 0.000 0.431 378 R N 3.896 124.519 120.500 0.205 0.000 2.275 378 R HA 0.384 4.724 4.340 -0.000 0.000 0.326 378 R C -0.329 176.035 176.300 0.106 0.000 0.973 378 R CA -0.186 56.033 56.100 0.199 0.000 0.854 378 R CB 0.562 31.076 30.300 0.356 0.000 1.156 378 R HN 0.865 nan 8.270 nan 0.000 0.487 379 N N 3.191 121.953 118.700 0.103 0.000 2.621 379 N HA 0.150 4.890 4.740 -0.000 0.000 0.237 379 N C 0.699 176.277 175.510 0.113 0.000 0.997 379 N CA -0.147 52.954 53.050 0.086 0.000 0.918 379 N CB 1.342 39.901 38.487 0.121 0.000 1.122 379 N HN 0.730 nan 8.380 nan 0.000 0.510 380 A N 4.120 127.016 122.820 0.128 0.000 2.042 380 A HA -0.127 4.193 4.320 -0.000 0.000 0.222 380 A C 1.082 178.770 177.584 0.174 0.000 1.167 380 A CA 1.181 53.316 52.037 0.164 0.000 0.649 380 A CB -0.645 18.492 19.000 0.228 0.000 0.809 380 A HN 0.771 nan 8.150 nan 0.000 0.457 381 I N 0.000 120.678 120.570 0.180 0.000 2.984 381 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 381 I CA 0.000 61.404 61.300 0.173 0.000 1.566 381 I CB 0.000 38.137 38.000 0.229 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494