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 1cw2_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.701 174.700 0.002 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.875 68.868 0.011 0.000 0.612 4 L N -0.104 121.136 121.223 0.028 0.000 2.209 4 L HA 0.355 4.695 4.340 -0.000 0.000 0.207 4 L C 0.558 177.439 176.870 0.018 0.000 1.094 4 L CA 0.656 55.507 54.840 0.017 0.000 0.790 4 L CB -0.245 41.827 42.059 0.020 0.000 0.932 4 L HN 0.434 nan 8.230 nan 0.000 0.447 5 L N -0.843 120.411 121.223 0.051 0.000 2.319 5 L HA 0.346 4.686 4.340 -0.000 0.000 0.267 5 L C -0.156 176.628 176.870 -0.142 0.000 1.011 5 L CA -0.898 53.955 54.840 0.020 0.000 0.818 5 L CB 1.268 43.423 42.059 0.160 0.000 1.316 5 L HN -0.083 nan 8.230 nan 0.000 0.432 6 N N 1.821 120.395 118.700 -0.210 0.000 2.452 6 N HA 0.120 4.860 4.740 -0.000 0.000 0.266 6 N C -2.004 173.142 175.510 -0.606 0.000 1.175 6 N CA -1.367 51.490 53.050 -0.321 0.000 0.945 6 N CB 1.338 39.662 38.487 -0.271 0.000 1.063 6 N HN 0.278 nan 8.380 nan 0.000 0.472 7 P HA 0.065 nan 4.420 nan 0.000 0.236 7 P C -0.757 176.160 177.300 -0.639 0.000 1.177 7 P CA 0.870 63.410 63.100 -0.934 0.000 0.773 7 P CB 0.083 31.393 31.700 -0.650 0.000 0.878 8 Y N -1.519 118.514 120.300 -0.445 0.000 2.509 8 Y HA 0.503 5.053 4.550 -0.000 0.000 0.341 8 Y C -0.031 175.524 175.900 -0.575 0.000 1.038 8 Y CA -0.941 56.971 58.100 -0.313 0.000 1.089 8 Y CB 1.269 39.618 38.460 -0.184 0.000 1.241 8 Y HN -0.311 nan 8.280 nan 0.000 0.468 9 F N 1.980 121.944 119.950 0.023 0.000 2.451 9 F HA 0.512 5.039 4.527 -0.000 0.000 0.367 9 F C 0.817 176.447 175.800 -0.284 0.000 1.100 9 F CA -0.343 57.476 58.000 -0.302 0.000 1.171 9 F CB 0.764 39.710 39.000 -0.090 0.000 1.405 9 F HN 0.779 nan 8.300 nan 0.000 0.482 10 G N 1.769 110.396 108.800 -0.287 0.000 2.556 10 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.283 10 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.283 10 G C 1.101 175.984 174.900 -0.029 0.000 1.177 10 G CA 0.476 45.567 45.100 -0.015 0.000 0.978 10 G HN 0.518 nan 8.290 nan 0.000 0.554 11 E N 0.030 120.117 120.200 -0.189 0.000 2.347 11 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 11 E C 0.296 176.732 176.600 -0.272 0.000 1.008 11 E CA 0.305 56.455 56.400 -0.417 0.000 0.852 11 E CB -0.039 29.217 29.700 -0.740 0.000 0.783 11 E HN 0.316 nan 8.360 nan 0.000 0.505 12 F N -0.380 119.794 119.950 0.374 0.000 2.397 12 F HA 0.533 5.060 4.527 -0.000 0.000 0.331 12 F C 1.205 177.221 175.800 0.359 0.000 1.090 12 F CA 0.228 58.444 58.000 0.360 0.000 1.065 12 F CB 1.688 40.845 39.000 0.261 0.000 1.184 12 F HN 0.037 nan 8.300 nan 0.000 0.499 13 G N 0.289 109.297 108.800 0.348 0.000 2.395 13 G HA2 0.452 4.412 3.960 -0.000 0.000 0.201 13 G HA3 0.452 4.412 3.960 -0.000 0.000 0.201 13 G C -0.132 174.590 174.900 -0.297 0.000 1.206 13 G CA -0.100 45.018 45.100 0.030 0.000 1.210 13 G HN 1.942 nan 8.290 nan 0.000 0.557 14 G N -1.436 106.868 108.800 -0.827 0.000 2.582 14 G HA2 0.346 4.306 3.960 -0.000 0.000 0.222 14 G HA3 0.346 4.306 3.960 -0.000 0.000 0.222 14 G C -0.104 174.666 174.900 -0.216 0.000 1.311 14 G CA 0.499 45.167 45.100 -0.719 0.000 0.915 14 G HN 1.626 nan 8.290 nan 0.000 0.528 15 M N 0.315 119.771 119.600 -0.240 0.000 3.053 15 M HA 0.312 4.792 4.480 -0.000 0.000 0.293 15 M C -1.001 175.215 176.300 -0.140 0.000 1.470 15 M CA -0.120 55.117 55.300 -0.105 0.000 0.582 15 M CB 1.069 33.609 32.600 -0.101 0.000 1.435 15 M HN 0.424 nan 8.290 nan 0.000 0.451 16 Y N 1.233 121.549 120.300 0.026 0.000 2.724 16 Y HA 0.332 4.882 4.550 -0.000 0.000 0.354 16 Y C 0.429 176.366 175.900 0.062 0.000 1.270 16 Y CA -0.625 57.508 58.100 0.054 0.000 1.902 16 Y CB -0.388 38.120 38.460 0.079 0.000 1.981 16 Y HN 0.236 nan 8.280 nan 0.000 0.428 17 V N -1.509 118.477 119.914 0.119 0.000 2.960 17 V HA 0.748 4.868 4.120 -0.000 0.000 0.315 17 V C -2.511 173.613 176.094 0.050 0.000 1.087 17 V CA -3.344 59.017 62.300 0.101 0.000 0.982 17 V CB 1.548 33.421 31.823 0.083 0.000 1.039 17 V HN 0.081 nan 8.190 nan 0.000 0.437 18 P HA 0.152 nan 4.420 nan 0.000 0.267 18 P C 0.485 177.763 177.300 -0.038 0.000 1.200 18 P CA 0.095 63.202 63.100 0.011 0.000 0.772 18 P CB 0.531 32.237 31.700 0.010 0.000 0.855 19 Q N 2.092 121.868 119.800 -0.039 0.000 2.133 19 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 19 Q C 1.637 177.567 176.000 -0.117 0.000 0.991 19 Q CA 1.682 57.445 55.803 -0.066 0.000 0.867 19 Q CB -0.961 27.749 28.738 -0.046 0.000 0.911 19 Q HN 0.449 nan 8.270 nan 0.000 0.417 20 I N -0.500 119.998 120.570 -0.120 0.000 2.315 20 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 20 I C 1.508 177.386 176.117 -0.399 0.000 1.125 20 I CA 1.392 62.578 61.300 -0.190 0.000 1.392 20 I CB -0.064 37.873 38.000 -0.106 0.000 1.065 20 I HN 0.296 nan 8.210 nan 0.000 0.424 21 L N -1.315 119.701 121.223 -0.344 0.000 2.567 21 L HA -0.008 4.332 4.340 -0.000 0.000 0.225 21 L C 2.075 178.718 176.870 -0.379 0.000 1.119 21 L CA -0.088 54.464 54.840 -0.479 0.000 0.871 21 L CB -0.186 41.689 42.059 -0.307 0.000 1.036 21 L HN 0.236 nan 8.230 nan 0.000 0.459 22 M N 0.789 120.235 119.600 -0.255 0.000 2.080 22 M HA -0.101 4.379 4.480 -0.000 0.000 0.260 22 M C -0.629 175.562 176.300 -0.182 0.000 1.068 22 M CA 2.226 57.423 55.300 -0.172 0.000 1.109 22 M CB -1.060 31.467 32.600 -0.121 0.000 1.342 22 M HN -0.064 nan 8.290 nan 0.000 0.405 23 P HA -0.049 nan 4.420 nan 0.000 0.218 23 P C 1.008 178.206 177.300 -0.170 0.000 1.149 23 P CA 1.824 64.820 63.100 -0.172 0.000 0.817 23 P CB -0.237 31.362 31.700 -0.169 0.000 0.785 24 A N -0.554 122.071 122.820 -0.325 0.000 1.902 24 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 24 A C 2.145 179.699 177.584 -0.050 0.000 1.181 24 A CA 1.381 53.260 52.037 -0.263 0.000 0.623 24 A CB -1.575 16.953 19.000 -0.786 0.000 0.818 24 A HN 0.118 nan 8.150 nan 0.000 0.443 25 L N -0.400 120.780 121.223 -0.072 0.000 2.109 25 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 25 L C 2.229 179.082 176.870 -0.029 0.000 1.086 25 L CA 1.012 55.861 54.840 0.016 0.000 0.760 25 L CB -0.644 41.430 42.059 0.024 0.000 0.910 25 L HN 0.378 nan 8.230 nan 0.000 0.437 26 N N -0.147 118.530 118.700 -0.038 0.000 2.188 26 N HA -0.209 4.531 4.740 -0.000 0.000 0.184 26 N C 1.836 177.337 175.510 -0.016 0.000 1.018 26 N CA 1.015 54.050 53.050 -0.026 0.000 0.858 26 N CB -0.087 38.383 38.487 -0.029 0.000 0.989 26 N HN 0.443 nan 8.380 nan 0.000 0.426 27 Q N 0.566 120.365 119.800 -0.003 0.000 2.020 27 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 27 Q C 2.115 178.128 176.000 0.022 0.000 0.982 27 Q CA 1.099 56.916 55.803 0.023 0.000 0.838 27 Q CB -0.109 28.665 28.738 0.060 0.000 0.899 27 Q HN 0.175 nan 8.270 nan 0.000 0.423 28 L N 1.396 122.641 121.223 0.037 0.000 2.012 28 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 28 L C 2.233 179.063 176.870 -0.066 0.000 1.073 28 L CA 2.125 56.962 54.840 -0.004 0.000 0.748 28 L CB -0.656 41.397 42.059 -0.011 0.000 0.891 28 L HN 0.320 nan 8.230 nan 0.000 0.431 29 E N -0.831 119.309 120.200 -0.100 0.000 2.049 29 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 29 E C 2.114 178.719 176.600 0.009 0.000 1.007 29 E CA 1.452 57.803 56.400 -0.080 0.000 0.809 29 E CB -0.153 29.499 29.700 -0.080 0.000 0.749 29 E HN 0.491 nan 8.360 nan 0.000 0.450 30 E N 0.282 120.477 120.200 -0.008 0.000 2.085 30 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 30 E C 1.880 178.458 176.600 -0.036 0.000 0.994 30 E CA 1.183 57.573 56.400 -0.016 0.000 0.801 30 E CB -0.222 29.468 29.700 -0.016 0.000 0.743 30 E HN 0.321 nan 8.360 nan 0.000 0.453 31 A N 0.402 123.204 122.820 -0.029 0.000 1.902 31 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 31 A C 2.142 179.663 177.584 -0.104 0.000 1.181 31 A CA 1.456 53.456 52.037 -0.062 0.000 0.623 31 A CB -0.919 18.055 19.000 -0.043 0.000 0.818 31 A HN 0.398 nan 8.150 nan 0.000 0.443 32 F N 0.754 120.576 119.950 -0.213 0.000 2.134 32 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 32 F C 2.180 177.845 175.800 -0.226 0.000 1.097 32 F CA 1.850 59.694 58.000 -0.260 0.000 1.264 32 F CB -0.368 38.460 39.000 -0.287 0.000 1.001 32 F HN 0.021 nan 8.300 nan 0.000 0.479 33 V N 0.563 120.326 119.914 -0.251 0.000 2.343 33 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 33 V C 2.548 178.467 176.094 -0.292 0.000 1.051 33 V CA 2.206 64.329 62.300 -0.295 0.000 1.036 33 V CB -0.760 31.000 31.823 -0.105 0.000 0.654 33 V HN 0.209 nan 8.190 nan 0.000 0.451 34 R N 0.609 120.974 120.500 -0.224 0.000 2.070 34 R HA -0.092 4.247 4.340 -0.000 0.000 0.233 34 R C 2.321 178.461 176.300 -0.267 0.000 1.137 34 R CA 1.872 57.857 56.100 -0.192 0.000 0.945 34 R CB -1.127 29.088 30.300 -0.142 0.000 0.845 34 R HN 0.468 nan 8.270 nan 0.000 0.430 35 A N -0.103 122.466 122.820 -0.418 0.000 1.917 35 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 35 A C 2.089 179.374 177.584 -0.497 0.000 1.182 35 A CA 1.832 53.456 52.037 -0.689 0.000 0.633 35 A CB -0.644 17.551 19.000 -1.341 0.000 0.819 35 A HN 0.370 nan 8.150 nan 0.000 0.448 36 Q N -0.787 118.710 119.800 -0.505 0.000 2.291 36 Q HA -0.058 4.282 4.340 -0.000 0.000 0.206 36 Q C 1.856 177.761 176.000 -0.159 0.000 0.976 36 Q CA 1.778 57.378 55.803 -0.339 0.000 0.875 36 Q CB -0.193 28.192 28.738 -0.587 0.000 0.927 36 Q HN 0.700 nan 8.270 nan 0.000 0.450 37 K N -0.387 119.917 120.400 -0.159 0.000 2.352 37 K HA 0.005 4.325 4.320 -0.000 0.000 0.194 37 K C -0.370 176.210 176.600 -0.034 0.000 1.038 37 K CA 0.123 56.359 56.287 -0.084 0.000 1.023 37 K CB 0.506 32.950 32.500 -0.094 0.000 0.840 37 K HN 0.006 nan 8.250 nan 0.000 0.519 38 D N 1.182 121.566 120.400 -0.026 0.000 2.365 38 D HA 0.041 4.681 4.640 -0.000 0.000 0.237 38 D C -1.692 174.670 176.300 0.104 0.000 1.190 38 D CA -2.432 51.590 54.000 0.036 0.000 0.867 38 D CB 1.442 42.264 40.800 0.036 0.000 1.050 38 D HN -0.002 nan 8.370 nan 0.000 0.491 39 P HA -0.159 nan 4.420 nan 0.000 0.219 39 P C 1.058 178.410 177.300 0.086 0.000 1.146 39 P CA 0.655 63.800 63.100 0.075 0.000 0.808 39 P CB 0.673 32.399 31.700 0.043 0.000 0.779 40 E N -0.690 119.562 120.200 0.087 0.000 2.072 40 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 40 E C 1.880 178.541 176.600 0.100 0.000 0.985 40 E CA 0.713 57.158 56.400 0.074 0.000 0.801 40 E CB -0.816 28.922 29.700 0.062 0.000 0.750 40 E HN 0.244 nan 8.360 nan 0.000 0.452 41 F N 1.604 121.559 119.950 0.007 0.000 2.146 41 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 41 F C 2.435 178.267 175.800 0.054 0.000 1.096 41 F CA 1.373 59.378 58.000 0.008 0.000 1.275 41 F CB -0.002 38.991 39.000 -0.010 0.000 1.008 41 F HN -0.013 nan 8.300 nan 0.000 0.480 42 Q N 0.787 120.756 119.800 0.282 0.000 2.096 42 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 42 Q C 2.340 178.382 176.000 0.071 0.000 0.982 42 Q CA 2.037 57.972 55.803 0.219 0.000 0.850 42 Q CB -0.945 27.912 28.738 0.199 0.000 0.901 42 Q HN 0.511 nan 8.270 nan 0.000 0.422 43 A N -0.206 122.635 122.820 0.035 0.000 1.930 43 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 43 A C 2.030 179.591 177.584 -0.040 0.000 1.175 43 A CA 1.518 53.554 52.037 -0.002 0.000 0.627 43 A CB -0.482 18.519 19.000 0.003 0.000 0.815 43 A HN 0.452 nan 8.150 nan 0.000 0.443 44 Q N -1.831 117.920 119.800 -0.081 0.000 2.046 44 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 44 Q C 1.904 177.835 176.000 -0.116 0.000 0.975 44 Q CA 1.477 57.203 55.803 -0.127 0.000 0.836 44 Q CB -0.234 28.387 28.738 -0.195 0.000 0.896 44 Q HN 0.648 nan 8.270 nan 0.000 0.428 45 F N 0.854 120.555 119.950 -0.415 0.000 2.102 45 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 45 F C 2.083 177.764 175.800 -0.198 0.000 1.105 45 F CA 1.327 59.092 58.000 -0.392 0.000 1.239 45 F CB -0.927 37.781 39.000 -0.486 0.000 0.991 45 F HN 0.085 nan 8.300 nan 0.000 0.474 46 A N -0.249 122.495 122.820 -0.126 0.000 1.908 46 A HA -0.277 4.042 4.320 -0.000 0.000 0.218 46 A C 1.986 179.498 177.584 -0.119 0.000 1.181 46 A CA 2.107 54.038 52.037 -0.177 0.000 0.627 46 A CB -1.309 17.634 19.000 -0.095 0.000 0.818 46 A HN 0.487 nan 8.150 nan 0.000 0.445 47 D N -0.373 119.983 120.400 -0.074 0.000 2.084 47 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 47 D C 1.864 178.146 176.300 -0.031 0.000 0.990 47 D CA 1.389 55.360 54.000 -0.048 0.000 0.826 47 D CB -0.178 40.596 40.800 -0.042 0.000 0.971 47 D HN 0.411 nan 8.370 nan 0.000 0.453 48 L N -0.241 120.965 121.223 -0.028 0.000 2.046 48 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 48 L C 2.319 179.224 176.870 0.058 0.000 1.077 48 L CA 0.303 55.156 54.840 0.022 0.000 0.747 48 L CB -0.380 41.683 42.059 0.006 0.000 0.896 48 L HN 0.225 nan 8.230 nan 0.000 0.432 49 L N -0.093 121.096 121.223 -0.057 0.000 2.017 49 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 49 L C 2.519 179.359 176.870 -0.050 0.000 1.073 49 L CA 1.801 56.581 54.840 -0.099 0.000 0.745 49 L CB -0.872 41.006 42.059 -0.301 0.000 0.894 49 L HN 0.132 nan 8.230 nan 0.000 0.432 50 K N -0.353 120.012 120.400 -0.057 0.000 1.980 50 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 50 K C 1.774 178.362 176.600 -0.019 0.000 1.043 50 K CA 1.664 57.927 56.287 -0.040 0.000 0.938 50 K CB -0.141 32.332 32.500 -0.044 0.000 0.724 50 K HN 0.338 nan 8.250 nan 0.000 0.438 51 N N -1.488 117.212 118.700 -0.001 0.000 2.457 51 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 51 N C 1.026 176.561 175.510 0.040 0.000 1.050 51 N CA 0.564 53.621 53.050 0.011 0.000 0.906 51 N CB 0.146 38.640 38.487 0.011 0.000 0.968 51 N HN 0.188 nan 8.380 nan 0.000 0.445 52 Y N 0.168 120.422 120.300 -0.076 0.000 2.506 52 Y HA 0.428 4.978 4.550 -0.000 0.000 0.287 52 Y C 2.023 177.855 175.900 -0.112 0.000 1.147 52 Y CA 0.326 58.362 58.100 -0.108 0.000 1.241 52 Y CB -0.106 38.302 38.460 -0.085 0.000 1.279 52 Y HN -0.034 nan 8.280 nan 0.000 0.527 53 A N -0.403 122.399 122.820 -0.030 0.000 2.081 53 A HA 0.377 4.696 4.320 -0.000 0.000 0.214 53 A C 1.757 179.316 177.584 -0.042 0.000 1.158 53 A CA 1.061 53.074 52.037 -0.040 0.000 0.724 53 A CB -0.935 18.117 19.000 0.087 0.000 0.826 53 A HN 1.013 nan 8.150 nan 0.000 0.463 54 G N -1.394 107.378 108.800 -0.047 0.000 2.138 54 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.193 54 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.193 54 G C 0.190 175.077 174.900 -0.021 0.000 0.998 54 G CA 0.156 45.234 45.100 -0.036 0.000 0.668 54 G HN 0.582 nan 8.290 nan 0.000 0.516 55 R N 1.618 122.103 120.500 -0.025 0.000 2.543 55 R HA 0.517 4.857 4.340 -0.000 0.000 0.277 55 R C -1.716 174.566 176.300 -0.029 0.000 1.074 55 R CA -0.995 55.087 56.100 -0.029 0.000 1.076 55 R CB 0.532 30.798 30.300 -0.057 0.000 0.993 55 R HN 0.208 nan 8.270 nan 0.000 0.459 56 P HA 0.111 nan 4.420 nan 0.000 0.282 56 P C -0.953 176.347 177.300 0.000 0.000 1.249 56 P CA -0.462 62.630 63.100 -0.012 0.000 0.806 56 P CB 1.252 32.946 31.700 -0.011 0.000 0.984 57 T N -0.897 113.663 114.554 0.011 0.000 2.913 57 T HA 0.568 4.918 4.350 -0.000 0.000 0.287 57 T C 0.521 175.237 174.700 0.027 0.000 1.008 57 T CA -0.751 61.362 62.100 0.021 0.000 1.067 57 T CB 0.571 69.459 68.868 0.032 0.000 0.996 57 T HN 0.525 nan 8.240 nan 0.000 0.513 58 A N 1.580 124.419 122.820 0.031 0.000 2.406 58 A HA 0.554 4.873 4.320 -0.000 0.000 0.243 58 A C -0.176 177.444 177.584 0.060 0.000 1.082 58 A CA -0.671 51.391 52.037 0.041 0.000 0.786 58 A CB -0.102 18.922 19.000 0.040 0.000 1.029 58 A HN 0.917 nan 8.150 nan 0.000 0.495 59 L N 1.512 122.782 121.223 0.078 0.000 2.318 59 L HA 0.461 4.801 4.340 -0.000 0.000 0.277 59 L C -0.237 176.759 176.870 0.210 0.000 1.008 59 L CA 0.300 55.211 54.840 0.119 0.000 0.846 59 L CB 1.423 43.514 42.059 0.052 0.000 1.220 59 L HN 0.622 nan 8.230 nan 0.000 0.423 60 T N 4.360 119.031 114.554 0.195 0.000 2.767 60 T HA 0.269 4.619 4.350 -0.000 0.000 0.288 60 T C -0.148 174.596 174.700 0.074 0.000 0.963 60 T CA -0.435 61.746 62.100 0.136 0.000 1.019 60 T CB 0.904 69.805 68.868 0.055 0.000 0.923 60 T HN 0.392 nan 8.240 nan 0.000 0.468 61 K N 2.190 122.527 120.400 -0.104 0.000 2.297 61 K HA 0.259 4.579 4.320 -0.000 0.000 0.286 61 K C -0.741 175.694 176.600 -0.274 0.000 1.053 61 K CA -0.517 55.450 56.287 -0.532 0.000 0.940 61 K CB 0.333 32.432 32.500 -0.668 0.000 1.019 61 K HN 0.639 nan 8.250 nan 0.000 0.475 62 C N 5.040 124.187 119.300 -0.256 0.000 2.116 62 C HA 0.174 4.633 4.460 -0.000 0.000 0.367 62 C C 1.573 176.480 174.990 -0.139 0.000 1.039 62 C CA -0.593 58.340 59.018 -0.142 0.000 1.465 62 C CB -0.467 27.216 27.740 -0.095 0.000 1.783 62 C HN 0.951 nan 8.230 nan 0.000 0.470 63 Q N 1.626 121.355 119.800 -0.119 0.000 2.049 63 Q HA -0.130 4.209 4.340 -0.000 0.000 0.198 63 Q C 1.880 177.838 176.000 -0.071 0.000 0.971 63 Q CA 1.738 57.483 55.803 -0.096 0.000 0.833 63 Q CB 0.111 28.803 28.738 -0.077 0.000 0.896 63 Q HN 0.780 nan 8.270 nan 0.000 0.434 64 N N 0.099 118.771 118.700 -0.047 0.000 2.084 64 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 64 N C 1.741 177.197 175.510 -0.090 0.000 1.030 64 N CA 1.046 54.080 53.050 -0.027 0.000 0.849 64 N CB -0.067 38.448 38.487 0.048 0.000 1.012 64 N HN 0.173 nan 8.380 nan 0.000 0.423 65 I N 0.738 121.252 120.570 -0.094 0.000 2.335 65 I HA -0.209 3.960 4.170 -0.000 0.000 0.251 65 I C 2.015 178.048 176.117 -0.141 0.000 1.129 65 I CA 1.218 62.429 61.300 -0.148 0.000 1.402 65 I CB -0.396 37.550 38.000 -0.090 0.000 1.069 65 I HN 0.390 nan 8.210 nan 0.000 0.424 66 T N -1.705 112.785 114.554 -0.107 0.000 3.086 66 T HA 0.365 4.715 4.350 -0.000 0.000 0.250 66 T C 0.811 175.462 174.700 -0.082 0.000 1.074 66 T CA -0.085 61.960 62.100 -0.092 0.000 0.988 66 T CB -0.187 68.631 68.868 -0.083 0.000 0.988 66 T HN 0.191 nan 8.240 nan 0.000 0.530 67 A N 0.772 123.541 122.820 -0.086 0.000 2.566 67 A HA 0.490 4.809 4.320 -0.000 0.000 0.245 67 A C 1.678 179.225 177.584 -0.062 0.000 1.056 67 A CA 0.380 52.377 52.037 -0.067 0.000 0.757 67 A CB -1.186 17.777 19.000 -0.062 0.000 0.979 67 A HN 1.593 nan 8.150 nan 0.000 0.508 68 G N 1.613 110.385 108.800 -0.047 0.000 2.141 68 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.242 68 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.242 68 G C 0.405 175.281 174.900 -0.040 0.000 0.982 68 G CA 0.996 46.071 45.100 -0.041 0.000 0.662 68 G HN 2.464 nan 8.290 nan 0.000 0.527 69 T N -4.096 110.432 114.554 -0.043 0.000 2.838 69 T HA 0.713 5.063 4.350 -0.000 0.000 0.292 69 T C 0.408 175.087 174.700 -0.035 0.000 1.113 69 T CA -0.589 61.487 62.100 -0.040 0.000 1.008 69 T CB 1.934 70.773 68.868 -0.048 0.000 1.259 69 T HN 0.089 nan 8.240 nan 0.000 0.520 70 R N -0.144 120.337 120.500 -0.031 0.000 2.515 70 R HA 0.285 4.625 4.340 -0.000 0.000 0.294 70 R C -0.229 176.057 176.300 -0.024 0.000 1.021 70 R CA -0.147 55.939 56.100 -0.024 0.000 1.081 70 R CB 0.112 30.400 30.300 -0.019 0.000 1.263 70 R HN 0.635 nan 8.270 nan 0.000 0.557 71 T N 0.290 114.826 114.554 -0.031 0.000 2.837 71 T HA 0.233 4.583 4.350 -0.000 0.000 0.285 71 T C -0.147 174.533 174.700 -0.033 0.000 0.984 71 T CA 0.083 62.165 62.100 -0.029 0.000 1.049 71 T CB 1.915 70.760 68.868 -0.039 0.000 0.947 71 T HN -0.100 nan 8.240 nan 0.000 0.472 72 T N 3.951 118.495 114.554 -0.016 0.000 2.786 72 T HA 0.535 4.885 4.350 -0.000 0.000 0.283 72 T C -0.855 173.841 174.700 -0.008 0.000 0.992 72 T CA -0.542 61.542 62.100 -0.028 0.000 0.954 72 T CB 0.750 69.632 68.868 0.025 0.000 0.934 72 T HN 0.296 nan 8.240 nan 0.000 0.440 73 L N 4.464 125.638 121.223 -0.083 0.000 2.341 73 L HA 0.696 5.036 4.340 -0.000 0.000 0.278 73 L C -1.739 175.054 176.870 -0.127 0.000 1.005 73 L CA -0.616 54.200 54.840 -0.040 0.000 0.818 73 L CB 0.942 42.973 42.059 -0.046 0.000 1.259 73 L HN 0.589 nan 8.230 nan 0.000 0.418 74 Y N 4.342 124.639 120.300 -0.005 0.000 2.536 74 Y HA 0.685 5.235 4.550 -0.000 0.000 0.347 74 Y C -0.769 175.136 175.900 0.008 0.000 1.000 74 Y CA -0.686 57.416 58.100 0.003 0.000 1.051 74 Y CB 2.144 40.609 38.460 0.009 0.000 1.259 74 Y HN 0.381 nan 8.280 nan 0.000 0.468 75 L N 3.026 124.358 121.223 0.182 0.000 2.349 75 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 75 L C -0.719 176.218 176.870 0.112 0.000 0.996 75 L CA -1.227 53.680 54.840 0.111 0.000 0.825 75 L CB 1.676 43.772 42.059 0.061 0.000 1.243 75 L HN 0.365 nan 8.230 nan 0.000 0.412 76 K N 2.577 123.033 120.400 0.094 0.000 2.349 76 K HA 0.109 4.429 4.320 -0.000 0.000 0.289 76 K C 0.146 176.785 176.600 0.066 0.000 1.064 76 K CA -0.097 56.239 56.287 0.081 0.000 0.947 76 K CB 0.373 32.921 32.500 0.080 0.000 1.007 76 K HN 0.249 nan 8.250 nan 0.000 0.478 77 R N 3.552 124.089 120.500 0.061 0.000 4.154 77 R HA 0.053 4.393 4.340 -0.000 0.000 0.186 77 R C 0.122 176.452 176.300 0.050 0.000 1.750 77 R CA 0.159 56.289 56.100 0.049 0.000 1.431 77 R CB -0.126 30.199 30.300 0.042 0.000 1.383 77 R HN 0.572 nan 8.270 nan 0.000 0.788 78 E N 0.565 120.801 120.200 0.061 0.000 2.427 78 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 78 E C 0.735 177.378 176.600 0.071 0.000 1.028 78 E CA 0.629 57.076 56.400 0.078 0.000 0.864 78 E CB 0.144 29.911 29.700 0.111 0.000 0.813 78 E HN 0.594 nan 8.360 nan 0.000 0.514 79 D N -0.237 120.196 120.400 0.055 0.000 2.310 79 D HA -0.151 4.488 4.640 -0.000 0.000 0.212 79 D C 1.320 177.636 176.300 0.028 0.000 0.965 79 D CA 0.306 54.331 54.000 0.042 0.000 0.879 79 D CB 0.043 40.861 40.800 0.030 0.000 0.921 79 D HN 0.123 nan 8.370 nan 0.000 0.510 80 L N 0.459 121.699 121.223 0.028 0.000 2.592 80 L HA 0.255 4.595 4.340 -0.000 0.000 0.227 80 L C 0.903 177.786 176.870 0.022 0.000 1.127 80 L CA -0.105 54.747 54.840 0.020 0.000 0.884 80 L CB -0.419 41.650 42.059 0.017 0.000 1.065 80 L HN 0.124 nan 8.230 nan 0.000 0.457 81 L N -0.213 121.028 121.223 0.029 0.000 2.439 81 L HA 0.040 4.380 4.340 -0.000 0.000 0.269 81 L C 0.716 177.606 176.870 0.034 0.000 1.179 81 L CA -0.101 54.760 54.840 0.034 0.000 0.828 81 L CB 0.517 42.601 42.059 0.043 0.000 1.106 81 L HN 0.236 nan 8.230 nan 0.000 0.467 82 H N 2.945 121.969 119.070 -0.077 0.000 3.125 82 H HA -0.008 4.548 4.556 -0.000 0.000 0.310 82 H C 0.916 176.204 175.328 -0.066 0.000 0.980 82 H CA 1.087 57.063 56.048 -0.120 0.000 1.422 82 H CB 0.569 30.173 29.762 -0.262 0.000 1.432 82 H HN 0.865 nan 8.280 nan 0.000 0.577 83 G N 2.804 111.344 108.800 -0.434 0.000 2.232 83 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.226 83 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.226 83 G C 1.051 175.870 174.900 -0.134 0.000 0.996 83 G CA 0.451 45.350 45.100 -0.334 0.000 0.626 83 G HN 1.632 nan 8.290 nan 0.000 0.509 84 G N -0.762 107.993 108.800 -0.075 0.000 2.159 84 G HA2 0.334 4.294 3.960 -0.000 0.000 0.256 84 G HA3 0.334 4.294 3.960 -0.000 0.000 0.256 84 G C 0.588 175.495 174.900 0.011 0.000 0.977 84 G CA 1.226 46.315 45.100 -0.018 0.000 0.652 84 G HN 2.513 nan 8.290 nan 0.000 0.531 85 A N -0.912 121.908 122.820 0.000 0.000 2.587 85 A HA 0.745 5.065 4.320 -0.000 0.000 0.293 85 A C 0.865 178.455 177.584 0.010 0.000 1.087 85 A CA 0.524 52.582 52.037 0.036 0.000 0.692 85 A CB 0.330 19.331 19.000 0.001 0.000 1.291 85 A HN 1.063 nan 8.150 nan 0.000 0.407 86 H N 0.492 119.582 119.070 0.033 0.000 2.489 86 H HA -0.056 4.500 4.556 -0.000 0.000 0.293 86 H C 1.114 176.481 175.328 0.064 0.000 1.066 86 H CA 1.758 57.833 56.048 0.045 0.000 1.305 86 H CB -0.179 29.606 29.762 0.039 0.000 1.386 86 H HN 0.714 nan 8.280 nan 0.000 0.551 87 K N 0.426 120.387 120.400 -0.732 0.000 2.127 87 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 87 K C 2.172 178.722 176.600 -0.083 0.000 1.047 87 K CA 2.063 58.102 56.287 -0.413 0.000 0.927 87 K CB -0.019 32.313 32.500 -0.280 0.000 0.716 87 K HN 0.315 nan 8.250 nan 0.000 0.450 88 T N 1.287 115.813 114.554 -0.048 0.000 2.737 88 T HA -0.148 4.201 4.350 -0.000 0.000 0.269 88 T C 1.412 176.177 174.700 0.109 0.000 1.040 88 T CA 1.386 63.511 62.100 0.041 0.000 1.142 88 T CB -0.287 68.607 68.868 0.042 0.000 0.861 88 T HN 0.283 nan 8.240 nan 0.000 0.456 89 N N 1.107 119.875 118.700 0.114 0.000 2.018 89 N HA -0.132 4.607 4.740 -0.000 0.000 0.196 89 N C 2.001 177.677 175.510 0.277 0.000 1.043 89 N CA 1.037 54.191 53.050 0.173 0.000 0.856 89 N CB -0.539 38.047 38.487 0.164 0.000 1.042 89 N HN 0.358 nan 8.380 nan 0.000 0.423 90 Q N 1.074 121.024 119.800 0.249 0.000 2.014 90 Q HA -0.142 4.198 4.340 -0.000 0.000 0.207 90 Q C 2.205 178.337 176.000 0.220 0.000 0.993 90 Q CA 2.114 58.089 55.803 0.287 0.000 0.850 90 Q CB -0.445 28.414 28.738 0.202 0.000 0.916 90 Q HN 0.388 nan 8.270 nan 0.000 0.417 91 V N -1.444 118.569 119.914 0.165 0.000 2.594 91 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 91 V C 2.413 178.544 176.094 0.061 0.000 1.069 91 V CA 1.505 63.877 62.300 0.120 0.000 1.082 91 V CB -0.855 31.008 31.823 0.067 0.000 0.680 91 V HN 0.230 nan 8.190 nan 0.000 0.469 92 L N 1.083 122.351 121.223 0.075 0.000 2.056 92 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 92 L C 2.871 179.607 176.870 -0.224 0.000 1.078 92 L CA 1.649 56.505 54.840 0.027 0.000 0.749 92 L CB -1.165 41.008 42.059 0.189 0.000 0.901 92 L HN 0.484 nan 8.230 nan 0.000 0.433 93 G N -1.259 107.220 108.800 -0.535 0.000 2.402 93 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.216 93 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.216 93 G C 1.509 176.123 174.900 -0.477 0.000 1.162 93 G CA 0.177 44.390 45.100 -1.478 0.000 0.777 93 G HN 0.315 nan 8.290 nan 0.000 0.539 94 Q N -0.090 119.695 119.800 -0.025 0.000 2.167 94 Q HA 0.010 4.349 4.340 -0.000 0.000 0.202 94 Q C 2.974 178.998 176.000 0.039 0.000 0.970 94 Q CA 1.017 56.928 55.803 0.179 0.000 0.855 94 Q CB -0.161 28.749 28.738 0.286 0.000 0.911 94 Q HN 0.490 nan 8.270 nan 0.000 0.438 95 A N 0.560 123.379 122.820 -0.002 0.000 1.930 95 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 95 A C 1.980 179.540 177.584 -0.040 0.000 1.175 95 A CA 0.839 52.870 52.037 -0.011 0.000 0.627 95 A CB -0.473 18.512 19.000 -0.025 0.000 0.815 95 A HN 0.288 nan 8.150 nan 0.000 0.443 96 L N -1.162 120.012 121.223 -0.081 0.000 2.156 96 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 96 L C 2.433 179.393 176.870 0.150 0.000 1.095 96 L CA 0.453 55.276 54.840 -0.028 0.000 0.770 96 L CB -0.401 41.509 42.059 -0.248 0.000 0.914 96 L HN 0.313 nan 8.230 nan 0.000 0.439 97 L N 0.047 121.352 121.223 0.135 0.000 2.056 97 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 97 L C 2.720 179.540 176.870 -0.082 0.000 1.078 97 L CA 1.955 56.828 54.840 0.055 0.000 0.749 97 L CB -0.914 41.171 42.059 0.042 0.000 0.901 97 L HN 0.152 nan 8.230 nan 0.000 0.433 98 A N -1.127 121.590 122.820 -0.172 0.000 1.908 98 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 98 A C 2.421 179.996 177.584 -0.015 0.000 1.181 98 A CA 1.885 53.833 52.037 -0.147 0.000 0.627 98 A CB -0.461 18.503 19.000 -0.061 0.000 0.818 98 A HN 0.381 nan 8.150 nan 0.000 0.445 99 K N -1.066 119.336 120.400 0.003 0.000 2.057 99 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 99 K C 2.339 178.958 176.600 0.031 0.000 1.050 99 K CA 1.347 57.646 56.287 0.020 0.000 0.935 99 K CB -0.134 32.372 32.500 0.010 0.000 0.715 99 K HN 0.381 nan 8.250 nan 0.000 0.439 100 R N 0.181 120.709 120.500 0.046 0.000 2.152 100 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 100 R C 1.883 178.196 176.300 0.022 0.000 1.117 100 R CA 1.195 57.322 56.100 0.046 0.000 0.981 100 R CB 0.030 30.364 30.300 0.056 0.000 0.870 100 R HN 0.121 nan 8.270 nan 0.000 0.451 101 M N -1.269 118.342 119.600 0.018 0.000 2.561 101 M HA 0.141 4.621 4.480 -0.000 0.000 0.238 101 M C 0.673 176.999 176.300 0.044 0.000 1.131 101 M CA 0.819 56.137 55.300 0.030 0.000 1.046 101 M CB 1.112 33.736 32.600 0.040 0.000 1.532 101 M HN 0.411 nan 8.290 nan 0.000 0.497 102 G N 1.251 110.075 108.800 0.039 0.000 2.136 102 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 102 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 102 G C 0.026 174.958 174.900 0.053 0.000 0.989 102 G CA 0.127 45.250 45.100 0.040 0.000 0.682 102 G HN 0.401 nan 8.290 nan 0.000 0.522 103 K N 0.433 120.874 120.400 0.069 0.000 2.144 103 K HA 0.592 4.912 4.320 -0.000 0.000 0.270 103 K C 1.446 178.092 176.600 0.077 0.000 1.005 103 K CA 0.314 56.659 56.287 0.097 0.000 0.932 103 K CB 0.757 33.348 32.500 0.150 0.000 1.021 103 K HN 0.327 nan 8.250 nan 0.000 0.462 104 S N 1.051 116.798 115.700 0.078 0.000 2.666 104 S HA 0.220 4.690 4.470 -0.000 0.000 0.239 104 S C -0.016 174.621 174.600 0.062 0.000 1.031 104 S CA -0.511 57.722 58.200 0.056 0.000 1.015 104 S CB 0.302 63.526 63.200 0.040 0.000 0.981 104 S HN 0.592 nan 8.310 nan 0.000 0.547 105 E N 0.543 120.799 120.200 0.092 0.000 2.312 105 E HA 0.617 4.966 4.350 -0.000 0.000 0.267 105 E C -1.471 175.200 176.600 0.119 0.000 0.894 105 E CA -0.809 55.645 56.400 0.090 0.000 0.773 105 E CB 1.480 31.238 29.700 0.096 0.000 1.241 105 E HN 0.151 nan 8.360 nan 0.000 0.432 106 I N 3.422 124.044 120.570 0.088 0.000 2.498 106 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 106 I C -0.601 175.552 176.117 0.060 0.000 1.032 106 I CA -0.472 60.881 61.300 0.088 0.000 1.073 106 I CB 1.449 39.489 38.000 0.068 0.000 1.251 106 I HN 0.517 nan 8.210 nan 0.000 0.426 107 I N 4.924 125.530 120.570 0.060 0.000 2.412 107 I HA 0.731 4.901 4.170 -0.000 0.000 0.296 107 I C 0.063 176.286 176.117 0.177 0.000 0.987 107 I CA -0.462 60.901 61.300 0.105 0.000 1.180 107 I CB 2.048 40.107 38.000 0.098 0.000 1.340 107 I HN 0.670 nan 8.210 nan 0.000 0.455 108 A N 5.478 128.409 122.820 0.186 0.000 2.549 108 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 108 A C -1.054 176.695 177.584 0.275 0.000 1.061 108 A CA -0.609 51.568 52.037 0.233 0.000 0.690 108 A CB 1.915 20.951 19.000 0.059 0.000 1.287 108 A HN 0.676 nan 8.150 nan 0.000 0.402 109 E N 1.065 121.474 120.200 0.348 0.000 2.202 109 E HA 0.722 5.071 4.350 -0.000 0.000 0.272 109 E C -1.226 175.517 176.600 0.238 0.000 0.951 109 E CA -0.281 56.282 56.400 0.272 0.000 0.813 109 E CB 1.956 31.815 29.700 0.265 0.000 1.151 109 E HN 0.593 nan 8.360 nan 0.000 0.398 110 T N 1.457 116.102 114.554 0.152 0.000 3.012 110 T HA 0.555 4.905 4.350 -0.000 0.000 0.330 110 T C -0.043 174.704 174.700 0.077 0.000 1.321 110 T CA 0.093 62.266 62.100 0.122 0.000 1.067 110 T CB 1.234 70.160 68.868 0.097 0.000 1.235 110 T HN 0.533 nan 8.240 nan 0.000 0.479 111 G N 1.416 110.256 108.800 0.066 0.000 2.764 111 G HA2 0.441 4.401 3.960 -0.000 0.000 0.218 111 G HA3 0.441 4.401 3.960 -0.000 0.000 0.218 111 G C 1.605 176.531 174.900 0.044 0.000 1.304 111 G CA 0.647 45.777 45.100 0.050 0.000 0.847 111 G HN 0.929 nan 8.290 nan 0.000 0.610 112 A N -0.564 122.282 122.820 0.045 0.000 2.066 112 A HA 0.415 4.735 4.320 -0.000 0.000 0.218 112 A C 2.058 179.668 177.584 0.044 0.000 1.157 112 A CA 1.873 53.935 52.037 0.042 0.000 0.670 112 A CB -0.489 18.536 19.000 0.041 0.000 0.804 112 A HN 1.840 nan 8.150 nan 0.000 0.453 113 G N -1.859 106.969 108.800 0.046 0.000 2.278 113 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.210 113 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.210 113 G C 1.076 175.992 174.900 0.028 0.000 1.000 113 G CA 0.858 45.981 45.100 0.037 0.000 0.635 113 G HN 0.408 nan 8.290 nan 0.000 0.495 114 Q N 0.473 120.295 119.800 0.036 0.000 2.061 114 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 114 Q C 2.012 178.022 176.000 0.016 0.000 0.984 114 Q CA 2.818 58.633 55.803 0.020 0.000 0.846 114 Q CB -0.613 28.140 28.738 0.025 0.000 0.902 114 Q HN 0.796 nan 8.270 nan 0.000 0.421 115 H N -1.188 117.858 119.070 -0.039 0.000 2.387 115 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 115 H C 1.659 176.968 175.328 -0.032 0.000 1.090 115 H CA 1.883 57.902 56.048 -0.050 0.000 1.332 115 H CB -0.473 29.258 29.762 -0.052 0.000 1.386 115 H HN 0.347 nan 8.280 nan 0.000 0.516 116 G N -0.301 108.438 108.800 -0.100 0.000 2.418 116 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 116 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 116 G C 1.828 176.646 174.900 -0.137 0.000 1.158 116 G CA 1.063 46.084 45.100 -0.133 0.000 0.771 116 G HN 0.377 nan 8.290 nan 0.000 0.545 117 V N 1.513 121.373 119.914 -0.091 0.000 2.343 117 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 117 V C 3.315 179.350 176.094 -0.098 0.000 1.051 117 V CA 2.002 64.257 62.300 -0.075 0.000 1.036 117 V CB -0.824 30.969 31.823 -0.050 0.000 0.654 117 V HN 0.469 nan 8.190 nan 0.000 0.451 118 A N -0.381 122.363 122.820 -0.126 0.000 1.902 118 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 118 A C 2.485 179.989 177.584 -0.133 0.000 1.181 118 A CA 2.240 54.208 52.037 -0.115 0.000 0.623 118 A CB -0.674 18.267 19.000 -0.099 0.000 0.818 118 A HN 0.506 nan 8.150 nan 0.000 0.443 119 S N -0.139 115.403 115.700 -0.263 0.000 2.368 119 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 119 S C 2.292 176.825 174.600 -0.111 0.000 1.029 119 S CA 1.079 59.144 58.200 -0.226 0.000 0.988 119 S CB -0.424 62.560 63.200 -0.359 0.000 0.838 119 S HN 0.784 nan 8.310 nan 0.000 0.462 120 A N 1.931 124.688 122.820 -0.104 0.000 1.902 120 A HA -0.047 4.272 4.320 -0.000 0.000 0.217 120 A C 2.179 179.749 177.584 -0.023 0.000 1.181 120 A CA 1.614 53.614 52.037 -0.061 0.000 0.623 120 A CB -0.724 18.238 19.000 -0.064 0.000 0.818 120 A HN 0.532 nan 8.150 nan 0.000 0.443 121 L N -1.932 119.289 121.223 -0.002 0.000 2.109 121 L HA 0.203 4.542 4.340 -0.000 0.000 0.207 121 L C 2.381 179.300 176.870 0.081 0.000 1.086 121 L CA 2.026 56.911 54.840 0.075 0.000 0.760 121 L CB -1.255 40.878 42.059 0.123 0.000 0.910 121 L HN 0.158 nan 8.230 nan 0.000 0.437 122 A N -0.101 122.744 122.820 0.043 0.000 1.930 122 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 122 A C 2.414 179.980 177.584 -0.030 0.000 1.175 122 A CA 1.871 53.912 52.037 0.007 0.000 0.627 122 A CB -0.929 18.077 19.000 0.010 0.000 0.815 122 A HN 0.552 nan 8.150 nan 0.000 0.443 123 S N -0.169 115.519 115.700 -0.020 0.000 2.387 123 S HA 0.055 4.525 4.470 -0.000 0.000 0.226 123 S C 2.313 176.898 174.600 -0.025 0.000 1.026 123 S CA 0.968 59.155 58.200 -0.021 0.000 0.972 123 S CB -0.402 62.788 63.200 -0.017 0.000 0.814 123 S HN 0.774 nan 8.310 nan 0.000 0.477 124 A N 1.633 124.443 122.820 -0.017 0.000 1.858 124 A HA -0.069 4.250 4.320 -0.000 0.000 0.216 124 A C 2.145 179.710 177.584 -0.031 0.000 1.190 124 A CA 1.521 53.550 52.037 -0.013 0.000 0.617 124 A CB -0.831 18.176 19.000 0.011 0.000 0.827 124 A HN 0.424 nan 8.150 nan 0.000 0.443 125 L N -0.590 120.599 121.223 -0.056 0.000 2.046 125 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 125 L C 1.753 178.542 176.870 -0.135 0.000 1.077 125 L CA 1.742 56.498 54.840 -0.140 0.000 0.747 125 L CB -0.247 41.605 42.059 -0.344 0.000 0.896 125 L HN 0.364 nan 8.230 nan 0.000 0.432 126 L N -0.273 120.884 121.223 -0.111 0.000 2.653 126 L HA 0.326 4.666 4.340 -0.000 0.000 0.231 126 L C 1.111 177.950 176.870 -0.052 0.000 1.153 126 L CA 0.291 55.077 54.840 -0.089 0.000 0.933 126 L CB -0.638 41.366 42.059 -0.091 0.000 1.175 126 L HN 0.479 nan 8.230 nan 0.000 0.473 127 G N 1.267 110.042 108.800 -0.041 0.000 2.295 127 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 127 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 127 G C -0.192 174.701 174.900 -0.012 0.000 1.055 127 G CA 0.072 45.157 45.100 -0.024 0.000 0.922 127 G HN 0.273 nan 8.290 nan 0.000 0.503 128 L N -1.050 120.168 121.223 -0.009 0.000 2.334 128 L HA 0.563 4.903 4.340 -0.000 0.000 0.273 128 L C 0.699 177.571 176.870 0.004 0.000 1.013 128 L CA -1.058 53.786 54.840 0.007 0.000 0.816 128 L CB 1.784 43.854 42.059 0.018 0.000 1.278 128 L HN -0.002 nan 8.230 nan 0.000 0.431 129 K N 1.374 121.782 120.400 0.012 0.000 2.285 129 K HA 0.275 4.595 4.320 -0.000 0.000 0.286 129 K C -1.066 175.536 176.600 0.004 0.000 1.072 129 K CA -0.302 55.987 56.287 0.004 0.000 0.913 129 K CB 0.999 33.505 32.500 0.010 0.000 1.067 129 K HN 0.532 nan 8.250 nan 0.000 0.479 130 C N 4.726 124.017 119.300 -0.015 0.000 2.295 130 C HA 0.454 4.914 4.460 -0.000 0.000 0.331 130 C C -0.229 174.728 174.990 -0.055 0.000 1.280 130 C CA -0.695 58.306 59.018 -0.027 0.000 1.746 130 C CB 0.052 27.769 27.740 -0.037 0.000 2.328 130 C HN 0.856 nan 8.230 nan 0.000 0.521 131 R N 4.869 125.330 120.500 -0.065 0.000 2.387 131 R HA 0.764 5.103 4.340 -0.000 0.000 0.314 131 R C -1.187 175.000 176.300 -0.189 0.000 0.958 131 R CA -0.314 55.699 56.100 -0.145 0.000 0.846 131 R CB 0.851 31.082 30.300 -0.114 0.000 1.147 131 R HN 0.781 nan 8.270 nan 0.000 0.447 132 I N 4.167 124.577 120.570 -0.267 0.000 2.498 132 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 132 I C -1.033 174.899 176.117 -0.308 0.000 1.032 132 I CA -0.853 60.329 61.300 -0.197 0.000 1.073 132 I CB 1.744 39.684 38.000 -0.101 0.000 1.251 132 I HN 0.559 nan 8.210 nan 0.000 0.426 133 Y N 6.305 126.614 120.300 0.015 0.000 2.330 133 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 133 Y C 0.078 175.979 175.900 0.002 0.000 1.036 133 Y CA -0.451 57.651 58.100 0.004 0.000 1.125 133 Y CB 1.769 40.228 38.460 -0.003 0.000 1.194 133 Y HN 0.401 nan 8.280 nan 0.000 0.469 134 M N 2.356 122.032 119.600 0.126 0.000 2.271 134 M HA 0.469 4.948 4.480 -0.000 0.000 0.285 134 M C -0.166 176.143 176.300 0.014 0.000 1.059 134 M CA -0.634 54.700 55.300 0.058 0.000 0.940 134 M CB 1.525 34.139 32.600 0.024 0.000 1.636 134 M HN 0.837 nan 8.290 nan 0.000 0.460 135 G N 1.909 110.708 108.800 -0.002 0.000 2.353 135 G HA2 0.315 4.274 3.960 -0.000 0.000 0.239 135 G HA3 0.315 4.274 3.960 -0.000 0.000 0.239 135 G C 0.838 175.681 174.900 -0.095 0.000 1.295 135 G CA 0.322 45.392 45.100 -0.051 0.000 0.884 135 G HN 1.034 nan 8.290 nan 0.000 0.537 136 A N 2.332 125.025 122.820 -0.212 0.000 2.032 136 A HA -0.138 4.182 4.320 -0.000 0.000 0.221 136 A C 2.271 179.803 177.584 -0.086 0.000 1.165 136 A CA 2.153 54.042 52.037 -0.245 0.000 0.645 136 A CB -0.272 18.419 19.000 -0.514 0.000 0.807 136 A HN 0.679 nan 8.150 nan 0.000 0.453 137 K N -0.571 119.799 120.400 -0.051 0.000 2.062 137 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 137 K C 1.455 178.055 176.600 -0.001 0.000 1.051 137 K CA 1.416 57.697 56.287 -0.010 0.000 0.941 137 K CB -0.072 32.428 32.500 0.001 0.000 0.719 137 K HN 0.425 nan 8.250 nan 0.000 0.440 138 D N 0.043 120.440 120.400 -0.004 0.000 2.144 138 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 138 D C 1.854 178.160 176.300 0.010 0.000 0.978 138 D CA 0.892 54.897 54.000 0.009 0.000 0.833 138 D CB -0.214 40.594 40.800 0.014 0.000 0.961 138 D HN 0.043 nan 8.370 nan 0.000 0.470 139 V N 1.327 121.240 119.914 -0.002 0.000 2.343 139 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 139 V C 2.261 178.365 176.094 0.017 0.000 1.051 139 V CA 1.839 64.143 62.300 0.007 0.000 1.036 139 V CB -0.101 31.719 31.823 -0.006 0.000 0.654 139 V HN 0.059 nan 8.190 nan 0.000 0.451 140 E N 0.216 120.423 120.200 0.012 0.000 2.077 140 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 140 E C 2.363 178.972 176.600 0.016 0.000 0.989 140 E CA 1.579 57.989 56.400 0.017 0.000 0.800 140 E CB -0.200 29.510 29.700 0.017 0.000 0.746 140 E HN 0.571 nan 8.360 nan 0.000 0.452 141 R N -0.272 120.239 120.500 0.018 0.000 2.307 141 R HA -0.035 4.304 4.340 -0.000 0.000 0.199 141 R C 0.700 177.017 176.300 0.027 0.000 1.000 141 R CA 0.479 56.592 56.100 0.021 0.000 1.023 141 R CB 0.255 30.570 30.300 0.026 0.000 0.908 141 R HN -0.094 nan 8.270 nan 0.000 0.473 142 Q N -1.237 118.581 119.800 0.029 0.000 2.227 142 Q HA 0.107 4.447 4.340 -0.000 0.000 0.332 142 Q C 0.576 176.605 176.000 0.049 0.000 0.878 142 Q CA -0.123 55.703 55.803 0.039 0.000 1.120 142 Q CB 0.975 29.737 28.738 0.040 0.000 1.315 142 Q HN 0.223 nan 8.270 nan 0.000 0.414 143 S N -1.158 114.568 115.700 0.043 0.000 2.387 143 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 143 S C -0.934 173.724 174.600 0.097 0.000 1.035 143 S CA 1.176 59.413 58.200 0.063 0.000 1.014 143 S CB -1.076 62.143 63.200 0.033 0.000 0.836 143 S HN 0.332 nan 8.310 nan 0.000 0.466 144 P HA 0.007 nan 4.420 nan 0.000 0.215 144 P C 1.162 178.542 177.300 0.133 0.000 1.157 144 P CA 1.091 64.249 63.100 0.097 0.000 0.863 144 P CB -0.154 31.593 31.700 0.078 0.000 0.787 145 N N -0.946 117.811 118.700 0.094 0.000 2.188 145 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 145 N C 1.718 177.269 175.510 0.068 0.000 1.018 145 N CA 0.779 53.873 53.050 0.073 0.000 0.858 145 N CB -1.042 37.474 38.487 0.050 0.000 0.989 145 N HN -0.043 nan 8.380 nan 0.000 0.426 146 V N 0.564 120.526 119.914 0.080 0.000 2.343 146 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 146 V C 1.938 178.069 176.094 0.062 0.000 1.051 146 V CA 1.193 63.528 62.300 0.058 0.000 1.036 146 V CB -0.596 31.266 31.823 0.065 0.000 0.654 146 V HN 0.163 nan 8.190 nan 0.000 0.451 147 F N 0.634 120.583 119.950 -0.001 0.000 2.216 147 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 147 F C 2.540 178.340 175.800 0.000 0.000 1.085 147 F CA 1.601 59.602 58.000 0.000 0.000 1.326 147 F CB -0.151 38.852 39.000 0.004 0.000 1.027 147 F HN -0.052 nan 8.300 nan 0.000 0.497 148 R N -0.610 119.958 120.500 0.113 0.000 2.066 148 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 148 R C 2.347 178.623 176.300 -0.041 0.000 1.131 148 R CA 1.773 57.903 56.100 0.049 0.000 0.955 148 R CB -0.351 29.986 30.300 0.062 0.000 0.851 148 R HN 0.302 nan 8.270 nan 0.000 0.432 149 M N -0.491 119.082 119.600 -0.046 0.000 2.080 149 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 149 M C 2.294 178.529 176.300 -0.109 0.000 1.068 149 M CA 1.777 57.036 55.300 -0.068 0.000 1.109 149 M CB -0.086 32.479 32.600 -0.058 0.000 1.342 149 M HN 0.021 nan 8.290 nan 0.000 0.405 150 R N -0.312 120.089 120.500 -0.166 0.000 2.075 150 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 150 R C 1.935 178.090 176.300 -0.241 0.000 1.126 150 R CA 1.105 57.074 56.100 -0.219 0.000 0.963 150 R CB -0.366 29.749 30.300 -0.309 0.000 0.858 150 R HN 0.196 nan 8.270 nan 0.000 0.435 151 L N 0.006 121.049 121.223 -0.300 0.000 2.131 151 L HA -0.080 4.259 4.340 -0.000 0.000 0.210 151 L C 1.771 178.580 176.870 -0.103 0.000 1.092 151 L CA 1.691 56.402 54.840 -0.215 0.000 0.759 151 L CB -0.288 41.678 42.059 -0.156 0.000 0.903 151 L HN 0.220 nan 8.230 nan 0.000 0.435 152 M N -1.578 117.973 119.600 -0.082 0.000 2.628 152 M HA 0.159 4.639 4.480 -0.000 0.000 0.232 152 M C 1.260 177.532 176.300 -0.046 0.000 1.128 152 M CA 0.723 55.998 55.300 -0.041 0.000 1.040 152 M CB -0.059 32.527 32.600 -0.024 0.000 1.608 152 M HN 0.341 nan 8.290 nan 0.000 0.507 153 G N -0.366 108.393 108.800 -0.068 0.000 2.176 153 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 153 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 153 G C 0.222 175.084 174.900 -0.063 0.000 0.979 153 G CA 0.076 45.140 45.100 -0.060 0.000 0.641 153 G HN 0.743 nan 8.290 nan 0.000 0.530 154 A N 0.068 122.845 122.820 -0.072 0.000 2.371 154 A HA 0.625 4.945 4.320 -0.000 0.000 0.257 154 A C 0.417 177.949 177.584 -0.086 0.000 1.089 154 A CA 0.253 52.245 52.037 -0.075 0.000 0.794 154 A CB 0.488 19.442 19.000 -0.077 0.000 1.029 154 A HN 0.465 nan 8.150 nan 0.000 0.488 155 E N 1.552 121.698 120.200 -0.091 0.000 2.194 155 E HA 0.423 4.773 4.350 -0.000 0.000 0.284 155 E C -1.241 175.281 176.600 -0.130 0.000 1.035 155 E CA -0.274 56.066 56.400 -0.100 0.000 0.836 155 E CB 0.808 30.448 29.700 -0.100 0.000 1.070 155 E HN 0.384 nan 8.360 nan 0.000 0.401 156 V N 6.810 126.658 119.914 -0.110 0.000 2.370 156 V HA 0.352 4.472 4.120 -0.000 0.000 0.283 156 V C -0.007 176.025 176.094 -0.104 0.000 1.023 156 V CA -0.521 61.714 62.300 -0.109 0.000 0.857 156 V CB 1.199 32.983 31.823 -0.066 0.000 0.985 156 V HN 0.578 nan 8.190 nan 0.000 0.443 157 I N 7.299 127.779 120.570 -0.151 0.000 2.411 157 I HA 0.395 4.564 4.170 -0.000 0.000 0.284 157 I C -2.591 173.537 176.117 0.018 0.000 1.012 157 I CA -1.976 59.272 61.300 -0.087 0.000 1.119 157 I CB 2.300 40.175 38.000 -0.207 0.000 1.261 157 I HN 0.421 nan 8.210 nan 0.000 0.448 158 P HA 0.099 nan 4.420 nan 0.000 0.276 158 P C -0.663 176.614 177.300 -0.038 0.000 1.235 158 P CA -0.295 62.780 63.100 -0.041 0.000 0.772 158 P CB 0.887 32.540 31.700 -0.078 0.000 0.871 159 V N 1.800 121.668 119.914 -0.077 0.000 2.370 159 V HA 0.339 4.459 4.120 -0.000 0.000 0.279 159 V C 0.500 176.496 176.094 -0.164 0.000 1.029 159 V CA 0.001 62.287 62.300 -0.024 0.000 0.870 159 V CB 0.782 32.619 31.823 0.024 0.000 0.984 159 V HN 0.570 nan 8.190 nan 0.000 0.451 160 H N 2.558 121.649 119.070 0.035 0.000 2.551 160 H HA 0.202 4.758 4.556 -0.000 0.000 0.271 160 H C 1.133 176.468 175.328 0.012 0.000 0.984 160 H CA 0.562 56.624 56.048 0.023 0.000 1.164 160 H CB 0.610 30.385 29.762 0.022 0.000 1.437 160 H HN 0.821 nan 8.280 nan 0.000 0.550 161 S N 0.084 115.839 115.700 0.091 0.000 2.585 161 S HA 0.379 4.849 4.470 -0.000 0.000 0.273 161 S C 1.366 175.978 174.600 0.020 0.000 1.339 161 S CA -0.042 58.186 58.200 0.047 0.000 1.028 161 S CB 1.853 65.068 63.200 0.025 0.000 0.906 161 S HN 0.575 nan 8.310 nan 0.000 0.528 162 G N 2.032 110.837 108.800 0.010 0.000 2.622 162 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.307 162 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.307 162 G C 0.959 175.858 174.900 -0.002 0.000 1.226 162 G CA 0.970 46.066 45.100 -0.006 0.000 0.997 162 G HN 1.926 nan 8.290 nan 0.000 0.551 163 S N 0.694 116.388 115.700 -0.011 0.000 2.593 163 S HA 0.493 4.963 4.470 -0.000 0.000 0.217 163 S C 1.621 176.219 174.600 -0.004 0.000 0.966 163 S CA 1.324 59.520 58.200 -0.007 0.000 0.914 163 S CB 0.081 63.273 63.200 -0.013 0.000 0.776 163 S HN 2.587 nan 8.310 nan 0.000 0.523 164 A N 0.849 123.664 122.820 -0.008 0.000 2.687 164 A HA -0.106 4.214 4.320 -0.000 0.000 0.299 164 A C 0.793 178.362 177.584 -0.026 0.000 1.497 164 A CA 1.018 53.039 52.037 -0.025 0.000 0.751 164 A CB -2.511 16.470 19.000 -0.030 0.000 1.048 164 A HN 1.246 nan 8.150 nan 0.000 0.464 165 T N -4.246 110.299 114.554 -0.015 0.000 2.591 165 T HA 0.693 5.042 4.350 -0.000 0.000 0.274 165 T C 1.184 175.882 174.700 -0.002 0.000 0.945 165 T CA -0.156 61.941 62.100 -0.005 0.000 1.087 165 T CB 0.539 69.409 68.868 0.003 0.000 1.416 165 T HN 0.654 nan 8.240 nan 0.000 0.514 166 L N 1.061 122.290 121.223 0.010 0.000 1.978 166 L HA -0.189 4.151 4.340 -0.000 0.000 0.218 166 L C 2.921 179.777 176.870 -0.024 0.000 1.075 166 L CA 2.226 57.075 54.840 0.015 0.000 0.767 166 L CB -0.592 41.499 42.059 0.053 0.000 0.890 166 L HN 0.841 nan 8.230 nan 0.000 0.434 167 K N -0.176 120.209 120.400 -0.025 0.000 2.049 167 K HA -0.278 4.042 4.320 -0.000 0.000 0.219 167 K C 1.634 178.207 176.600 -0.044 0.000 1.056 167 K CA 2.462 58.730 56.287 -0.033 0.000 0.946 167 K CB -0.186 32.312 32.500 -0.003 0.000 0.723 167 K HN 0.524 nan 8.250 nan 0.000 0.453 168 D N -0.454 119.927 120.400 -0.031 0.000 2.178 168 D HA -0.125 4.514 4.640 -0.000 0.000 0.202 168 D C 1.783 178.048 176.300 -0.058 0.000 0.974 168 D CA 1.139 55.118 54.000 -0.035 0.000 0.841 168 D CB -0.046 40.740 40.800 -0.023 0.000 0.953 168 D HN 0.366 nan 8.370 nan 0.000 0.478 169 A N 0.922 123.716 122.820 -0.043 0.000 1.898 169 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 169 A C 2.535 180.071 177.584 -0.081 0.000 1.181 169 A CA 0.892 52.919 52.037 -0.017 0.000 0.620 169 A CB -0.929 18.099 19.000 0.047 0.000 0.819 169 A HN 0.302 nan 8.150 nan 0.000 0.442 170 C N -0.275 118.941 119.300 -0.140 0.000 2.413 170 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 170 C C 2.641 177.503 174.990 -0.214 0.000 1.265 170 C CA 1.237 60.091 59.018 -0.273 0.000 1.752 170 C CB -1.895 25.387 27.740 -0.765 0.000 1.998 170 C HN 0.715 nan 8.230 nan 0.000 0.489 171 N N 0.395 119.004 118.700 -0.150 0.000 2.058 171 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 171 N C 1.737 177.155 175.510 -0.153 0.000 1.037 171 N CA 1.162 54.166 53.050 -0.077 0.000 0.848 171 N CB -0.231 38.241 38.487 -0.024 0.000 1.021 171 N HN 0.420 nan 8.380 nan 0.000 0.422 172 E N 1.085 121.135 120.200 -0.249 0.000 2.118 172 E HA -0.125 4.224 4.350 -0.000 0.000 0.195 172 E C 1.813 178.017 176.600 -0.661 0.000 0.992 172 E CA 1.198 57.319 56.400 -0.465 0.000 0.804 172 E CB -0.246 29.081 29.700 -0.621 0.000 0.741 172 E HN 0.378 nan 8.360 nan 0.000 0.458 173 A N 0.130 122.613 122.820 -0.561 0.000 1.877 173 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 173 A C 2.262 179.599 177.584 -0.411 0.000 1.186 173 A CA 1.426 53.177 52.037 -0.478 0.000 0.620 173 A CB -0.680 18.057 19.000 -0.438 0.000 0.822 173 A HN 0.318 nan 8.150 nan 0.000 0.443 174 L N -1.537 119.506 121.223 -0.300 0.000 2.156 174 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 174 L C 2.841 179.723 176.870 0.019 0.000 1.095 174 L CA 1.048 55.848 54.840 -0.068 0.000 0.770 174 L CB -0.425 41.666 42.059 0.054 0.000 0.914 174 L HN 0.366 nan 8.230 nan 0.000 0.439 175 R N -0.056 120.411 120.500 -0.055 0.000 2.073 175 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 175 R C 2.103 178.412 176.300 0.015 0.000 1.134 175 R CA 1.771 57.857 56.100 -0.024 0.000 0.952 175 R CB -0.307 29.948 30.300 -0.074 0.000 0.850 175 R HN 0.291 nan 8.270 nan 0.000 0.433 176 D N -0.196 120.192 120.400 -0.021 0.000 2.092 176 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 176 D C 1.624 178.049 176.300 0.208 0.000 0.994 176 D CA 1.049 55.101 54.000 0.087 0.000 0.828 176 D CB -0.239 40.637 40.800 0.125 0.000 0.963 176 D HN 0.188 nan 8.370 nan 0.000 0.450 177 W N 1.766 123.056 121.300 -0.018 0.000 2.350 177 W HA -0.163 4.497 4.660 0.000 0.000 0.289 177 W C 2.746 179.378 176.519 0.190 0.000 1.215 177 W CA 2.549 59.933 57.345 0.065 0.000 1.236 177 W CB -0.895 28.556 29.460 -0.014 0.000 1.130 177 W HN 0.141 nan 8.180 nan 0.000 0.541 178 S N -1.409 114.403 115.700 0.185 0.000 2.447 178 S HA -0.013 4.457 4.470 -0.000 0.000 0.233 178 S C 1.867 176.601 174.600 0.224 0.000 1.006 178 S CA 1.279 59.543 58.200 0.107 0.000 0.957 178 S CB -0.675 62.556 63.200 0.052 0.000 0.773 178 S HN 0.217 nan 8.310 nan 0.000 0.507 179 G N 0.340 109.241 108.800 0.168 0.000 3.044 179 G HA2 0.298 4.258 3.960 -0.000 0.000 0.223 179 G HA3 0.298 4.258 3.960 -0.000 0.000 0.223 179 G C 0.943 175.845 174.900 0.004 0.000 1.123 179 G CA 0.363 45.520 45.100 0.094 0.000 0.765 179 G HN 0.749 nan 8.290 nan 0.000 0.546 180 S N -0.514 115.212 115.700 0.043 0.000 2.847 180 S HA 0.080 4.550 4.470 -0.000 0.000 0.254 180 S C 1.673 176.261 174.600 -0.019 0.000 1.039 180 S CA 0.012 58.207 58.200 -0.008 0.000 1.113 180 S CB -0.726 62.549 63.200 0.125 0.000 1.092 180 S HN 0.459 nan 8.310 nan 0.000 0.620 181 Y N 1.642 121.945 120.300 0.005 0.000 2.348 181 Y HA 0.024 4.573 4.550 -0.000 0.000 0.285 181 Y C 1.782 177.727 175.900 0.076 0.000 1.173 181 Y CA 1.410 59.464 58.100 -0.076 0.000 1.263 181 Y CB -0.805 37.281 38.460 -0.624 0.000 0.974 181 Y HN 0.322 nan 8.280 nan 0.000 0.547 182 E N 0.250 120.171 120.200 -0.464 0.000 2.204 182 E HA -0.111 4.238 4.350 -0.000 0.000 0.194 182 E C 1.786 178.373 176.600 -0.021 0.000 0.989 182 E CA 1.749 58.018 56.400 -0.218 0.000 0.824 182 E CB 0.052 29.549 29.700 -0.339 0.000 0.756 182 E HN 0.770 nan 8.360 nan 0.000 0.477 183 T N -3.160 111.403 114.554 0.015 0.000 2.955 183 T HA 0.432 4.782 4.350 -0.000 0.000 0.251 183 T C 0.412 175.201 174.700 0.148 0.000 1.002 183 T CA -0.044 62.098 62.100 0.070 0.000 0.970 183 T CB 0.772 69.662 68.868 0.037 0.000 1.091 183 T HN 0.067 nan 8.240 nan 0.000 0.495 184 A N 1.406 124.363 122.820 0.229 0.000 2.340 184 A HA 0.662 4.982 4.320 -0.000 0.000 0.331 184 A C -0.871 177.004 177.584 0.484 0.000 1.140 184 A CA -0.803 51.414 52.037 0.300 0.000 0.801 184 A CB 0.799 19.961 19.000 0.270 0.000 1.234 184 A HN 0.565 nan 8.150 nan 0.000 0.469 185 H N 1.444 120.663 119.070 0.249 0.000 2.466 185 H HA 0.374 4.930 4.556 -0.000 0.000 0.338 185 H C -1.851 173.434 175.328 -0.071 0.000 1.091 185 H CA -0.396 55.773 56.048 0.201 0.000 1.207 185 H CB 1.149 31.007 29.762 0.161 0.000 1.466 185 H HN 0.645 nan 8.280 nan 0.000 0.493 186 Y N 6.219 125.670 120.300 -1.415 0.000 2.504 186 Y HA 0.157 4.707 4.550 -0.000 0.000 0.351 186 Y C -0.278 175.016 175.900 -1.010 0.000 0.988 186 Y CA -0.902 56.429 58.100 -1.282 0.000 1.239 186 Y CB 0.251 37.613 38.460 -1.830 0.000 1.128 186 Y HN 0.640 nan 8.280 nan 0.000 0.525 187 M N 8.660 127.924 119.600 -0.559 0.000 2.725 187 M HA 0.202 4.682 4.480 -0.000 0.000 0.322 187 M C -0.965 175.050 176.300 -0.475 0.000 1.393 187 M CA -0.274 54.843 55.300 -0.304 0.000 1.452 187 M CB -0.279 32.339 32.600 0.030 0.000 1.242 187 M HN 0.706 nan 8.290 nan 0.000 0.487 188 L N 2.970 123.573 121.223 -1.033 0.000 2.490 188 L HA 0.162 4.502 4.340 -0.000 0.000 0.274 188 L C 1.285 177.743 176.870 -0.687 0.000 1.201 188 L CA 0.176 54.343 54.840 -1.122 0.000 0.869 188 L CB 0.967 42.100 42.059 -1.543 0.000 1.123 188 L HN 0.780 nan 8.230 nan 0.000 0.484 189 G N 2.103 110.393 108.800 -0.849 0.000 2.985 189 G HA2 0.056 4.016 3.960 -0.000 0.000 0.209 189 G HA3 0.056 4.016 3.960 -0.000 0.000 0.209 189 G C 0.357 174.893 174.900 -0.606 0.000 1.165 189 G CA 0.525 44.874 45.100 -1.251 0.000 0.776 189 G HN 0.581 nan 8.290 nan 0.000 0.541 190 T N -1.918 112.367 114.554 -0.450 0.000 2.762 190 T HA 0.516 4.866 4.350 -0.000 0.000 0.301 190 T C -0.536 174.014 174.700 -0.249 0.000 1.299 190 T CA 0.218 62.128 62.100 -0.317 0.000 1.005 190 T CB 1.221 69.837 68.868 -0.420 0.000 1.377 190 T HN 0.218 nan 8.240 nan 0.000 0.504 191 A N 1.294 124.019 122.820 -0.158 0.000 3.033 191 A HA 0.697 5.017 4.320 -0.000 0.000 0.250 191 A C 0.602 178.112 177.584 -0.124 0.000 1.633 191 A CA 0.483 52.450 52.037 -0.116 0.000 1.290 191 A CB -1.576 17.380 19.000 -0.073 0.000 1.048 191 A HN 1.159 nan 8.150 nan 0.000 0.648 192 A N -0.880 121.832 122.820 -0.180 0.000 2.535 192 A HA 0.966 5.285 4.320 -0.000 0.000 0.296 192 A C 0.511 177.938 177.584 -0.263 0.000 1.248 192 A CA -0.071 51.885 52.037 -0.135 0.000 0.686 192 A CB 0.141 19.105 19.000 -0.060 0.000 1.315 192 A HN 2.287 nan 8.150 nan 0.000 0.460 193 G N -1.365 107.240 108.800 -0.325 0.000 2.698 193 G HA2 0.066 4.026 3.960 -0.000 0.000 0.225 193 G HA3 0.066 4.026 3.960 -0.000 0.000 0.225 193 G C -3.024 171.742 174.900 -0.223 0.000 1.345 193 G CA -0.223 44.486 45.100 -0.652 0.000 0.871 193 G HN 1.009 nan 8.290 nan 0.000 0.540 194 P HA 0.162 nan 4.420 nan 0.000 0.275 194 P C -0.001 177.383 177.300 0.140 0.000 1.228 194 P CA -0.173 62.965 63.100 0.063 0.000 0.786 194 P CB 0.599 32.365 31.700 0.111 0.000 0.927 195 H N 4.749 123.810 119.070 -0.015 0.000 2.948 195 H HA 0.021 4.577 4.556 -0.000 0.000 0.351 195 H C -1.441 173.840 175.328 -0.080 0.000 1.079 195 H CA -0.837 55.172 56.048 -0.065 0.000 1.407 195 H CB 0.736 30.423 29.762 -0.125 0.000 1.373 195 H HN 0.267 nan 8.280 nan 0.000 0.605 196 P HA -0.030 nan 4.420 nan 0.000 0.257 196 P C 0.488 177.413 177.300 -0.625 0.000 1.325 196 P CA 0.238 62.695 63.100 -1.072 0.000 0.850 196 P CB -0.248 30.809 31.700 -1.071 0.000 1.324 197 Y N 1.548 121.658 120.300 -0.318 0.000 2.128 197 Y HA -0.125 4.425 4.550 -0.000 0.000 0.284 197 Y C -0.203 175.544 175.900 -0.254 0.000 1.154 197 Y CA 2.112 60.033 58.100 -0.298 0.000 1.149 197 Y CB -2.472 35.812 38.460 -0.293 0.000 0.976 197 Y HN 0.187 nan 8.280 nan 0.000 0.505 198 P HA -0.122 nan 4.420 nan 0.000 0.217 198 P C 1.519 178.800 177.300 -0.032 0.000 1.150 198 P CA 2.277 65.366 63.100 -0.019 0.000 0.832 198 P CB -0.037 31.706 31.700 0.072 0.000 0.787 199 T N -0.820 113.731 114.554 -0.005 0.000 2.812 199 T HA -0.031 4.319 4.350 -0.000 0.000 0.264 199 T C 1.767 176.254 174.700 -0.355 0.000 1.042 199 T CA 0.916 62.986 62.100 -0.048 0.000 1.140 199 T CB -0.768 68.085 68.868 -0.025 0.000 0.870 199 T HN 0.041 nan 8.240 nan 0.000 0.445 200 I N 0.918 121.078 120.570 -0.684 0.000 2.179 200 I HA -0.150 4.019 4.170 -0.000 0.000 0.242 200 I C 2.467 178.224 176.117 -0.600 0.000 1.088 200 I CA 1.014 61.661 61.300 -1.089 0.000 1.357 200 I CB -0.456 36.875 38.000 -1.115 0.000 1.051 200 I HN 0.077 nan 8.210 nan 0.000 0.409 201 V N 0.911 120.661 119.914 -0.273 0.000 2.392 201 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 201 V C 2.628 178.732 176.094 0.017 0.000 1.059 201 V CA 1.902 64.171 62.300 -0.052 0.000 1.051 201 V CB -0.865 30.937 31.823 -0.035 0.000 0.658 201 V HN 0.427 nan 8.190 nan 0.000 0.455 202 R N -0.044 120.436 120.500 -0.033 0.000 2.073 202 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 202 R C 2.331 178.692 176.300 0.102 0.000 1.134 202 R CA 1.639 57.757 56.100 0.030 0.000 0.952 202 R CB -0.178 30.129 30.300 0.011 0.000 0.850 202 R HN 0.412 nan 8.270 nan 0.000 0.433 203 E N 0.051 120.293 120.200 0.070 0.000 2.153 203 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 203 E C 1.515 178.370 176.600 0.425 0.000 0.988 203 E CA 1.052 57.571 56.400 0.199 0.000 0.811 203 E CB -0.123 29.722 29.700 0.241 0.000 0.746 203 E HN 0.479 nan 8.360 nan 0.000 0.466 204 F N -0.452 119.659 119.950 0.267 0.000 2.773 204 F HA 0.034 4.561 4.527 -0.000 0.000 0.304 204 F C 1.849 177.820 175.800 0.285 0.000 1.129 204 F CA -0.243 57.975 58.000 0.364 0.000 1.378 204 F CB 0.599 39.774 39.000 0.291 0.000 1.095 204 F HN -0.060 nan 8.300 nan 0.000 0.565 205 Q N -0.336 119.680 119.800 0.361 0.000 2.157 205 Q HA 0.154 4.494 4.340 -0.000 0.000 0.235 205 Q C 1.763 177.870 176.000 0.178 0.000 0.803 205 Q CA -0.008 55.941 55.803 0.244 0.000 0.967 205 Q CB 0.019 28.878 28.738 0.201 0.000 1.150 205 Q HN 0.117 nan 8.270 nan 0.000 0.482 206 R N -0.362 120.251 120.500 0.188 0.000 2.159 206 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 206 R C 1.361 177.716 176.300 0.092 0.000 1.131 206 R CA 1.493 57.675 56.100 0.137 0.000 0.982 206 R CB 0.020 30.412 30.300 0.155 0.000 0.868 206 R HN 0.252 nan 8.270 nan 0.000 0.453 207 M N 0.008 119.660 119.600 0.087 0.000 2.106 207 M HA -0.227 4.253 4.480 -0.000 0.000 0.259 207 M C 1.953 178.275 176.300 0.038 0.000 1.068 207 M CA 1.776 57.096 55.300 0.034 0.000 1.100 207 M CB -0.380 32.224 32.600 0.005 0.000 1.351 207 M HN 0.124 nan 8.290 nan 0.000 0.404 208 I N -0.386 120.224 120.570 0.066 0.000 2.068 208 I HA -0.321 3.848 4.170 -0.000 0.000 0.238 208 I C 2.525 178.697 176.117 0.092 0.000 1.046 208 I CA 1.851 63.198 61.300 0.078 0.000 1.306 208 I CB -1.353 36.700 38.000 0.088 0.000 1.023 208 I HN 0.464 nan 8.210 nan 0.000 0.399 209 G N -0.419 108.443 108.800 0.104 0.000 2.421 209 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 209 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 209 G C 1.540 176.383 174.900 -0.096 0.000 1.143 209 G CA 0.451 45.620 45.100 0.115 0.000 0.784 209 G HN 0.405 nan 8.290 nan 0.000 0.541 210 E N 0.094 120.243 120.200 -0.086 0.000 2.051 210 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 210 E C 2.380 178.936 176.600 -0.073 0.000 0.991 210 E CA 1.005 57.334 56.400 -0.118 0.000 0.799 210 E CB -0.026 29.642 29.700 -0.053 0.000 0.748 210 E HN 0.531 nan 8.360 nan 0.000 0.449 211 E N -0.497 119.691 120.200 -0.021 0.000 2.072 211 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 211 E C 2.068 178.679 176.600 0.019 0.000 0.985 211 E CA 1.419 57.817 56.400 -0.003 0.000 0.801 211 E CB 0.097 29.803 29.700 0.010 0.000 0.750 211 E HN 0.167 nan 8.360 nan 0.000 0.452 212 T N 1.052 115.645 114.554 0.064 0.000 2.720 212 T HA -0.210 4.139 4.350 -0.000 0.000 0.268 212 T C 1.765 176.562 174.700 0.161 0.000 1.037 212 T CA 1.416 63.593 62.100 0.129 0.000 1.144 212 T CB -0.117 68.902 68.868 0.251 0.000 0.864 212 T HN 0.108 nan 8.240 nan 0.000 0.444 213 K N 0.912 121.382 120.400 0.115 0.000 2.002 213 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 213 K C 2.576 179.194 176.600 0.031 0.000 1.048 213 K CA 1.320 57.654 56.287 0.078 0.000 0.930 213 K CB -0.357 32.002 32.500 -0.235 0.000 0.714 213 K HN 0.277 nan 8.250 nan 0.000 0.438 214 A N 0.920 123.732 122.820 -0.012 0.000 1.902 214 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 214 A C 2.055 179.632 177.584 -0.013 0.000 1.181 214 A CA 1.613 53.642 52.037 -0.013 0.000 0.623 214 A CB -0.566 18.422 19.000 -0.019 0.000 0.818 214 A HN 0.484 nan 8.150 nan 0.000 0.443 215 Q N -1.380 118.410 119.800 -0.016 0.000 2.050 215 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 215 Q C 2.006 177.950 176.000 -0.094 0.000 0.980 215 Q CA 1.509 57.288 55.803 -0.040 0.000 0.840 215 Q CB -0.234 28.485 28.738 -0.032 0.000 0.898 215 Q HN 0.653 nan 8.270 nan 0.000 0.424 216 I N -0.013 120.493 120.570 -0.106 0.000 2.439 216 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 216 I C 1.649 177.713 176.117 -0.087 0.000 1.139 216 I CA 0.804 61.995 61.300 -0.181 0.000 1.438 216 I CB 0.004 37.915 38.000 -0.147 0.000 1.085 216 I HN 0.167 nan 8.210 nan 0.000 0.427 217 L N 0.284 121.490 121.223 -0.027 0.000 2.093 217 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 217 L C 2.106 178.969 176.870 -0.011 0.000 1.085 217 L CA 1.980 56.817 54.840 -0.006 0.000 0.755 217 L CB -1.136 40.927 42.059 0.008 0.000 0.904 217 L HN 0.359 nan 8.230 nan 0.000 0.435 218 D N -0.778 119.611 120.400 -0.018 0.000 2.084 218 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 218 D C 2.170 178.467 176.300 -0.004 0.000 0.985 218 D CA 1.434 55.428 54.000 -0.009 0.000 0.826 218 D CB 0.134 40.929 40.800 -0.009 0.000 0.978 218 D HN 0.110 nan 8.370 nan 0.000 0.456 219 K N -1.071 119.318 120.400 -0.020 0.000 2.228 219 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 219 K C 1.245 177.864 176.600 0.032 0.000 1.051 219 K CA 0.808 57.102 56.287 0.012 0.000 0.960 219 K CB 0.285 32.787 32.500 0.002 0.000 0.743 219 K HN -0.012 nan 8.250 nan 0.000 0.458 220 E N -1.630 118.568 120.200 -0.003 0.000 2.571 220 E HA 0.137 4.486 4.350 -0.000 0.000 0.222 220 E C 0.278 176.887 176.600 0.015 0.000 0.904 220 E CA 0.516 56.929 56.400 0.022 0.000 1.157 220 E CB 1.296 31.002 29.700 0.011 0.000 1.158 220 E HN 0.240 nan 8.360 nan 0.000 0.540 221 G N 1.463 110.266 108.800 0.005 0.000 2.225 221 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 221 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 221 G C 0.275 175.182 174.900 0.012 0.000 1.024 221 G CA 1.023 46.129 45.100 0.009 0.000 0.784 221 G HN 0.162 nan 8.290 nan 0.000 0.507 222 R N -1.616 118.890 120.500 0.010 0.000 2.710 222 R HA 0.580 4.920 4.340 -0.000 0.000 0.270 222 R C -0.216 176.095 176.300 0.019 0.000 1.021 222 R CA -1.009 55.100 56.100 0.015 0.000 0.889 222 R CB 1.061 31.368 30.300 0.012 0.000 1.243 222 R HN 0.124 nan 8.270 nan 0.000 0.464 223 L N 3.049 124.290 121.223 0.031 0.000 2.421 223 L HA 0.472 4.811 4.340 -0.000 0.000 0.263 223 L C -1.806 175.050 176.870 -0.024 0.000 1.122 223 L CA -1.883 52.987 54.840 0.049 0.000 0.804 223 L CB 1.030 43.147 42.059 0.097 0.000 1.150 223 L HN 0.391 nan 8.230 nan 0.000 0.457 224 P HA 0.028 nan 4.420 nan 0.000 0.272 224 P C -0.558 176.663 177.300 -0.132 0.000 1.230 224 P CA -0.265 62.754 63.100 -0.135 0.000 0.788 224 P CB 0.988 32.549 31.700 -0.231 0.000 0.949 225 D N -0.153 120.193 120.400 -0.091 0.000 2.194 225 D HA 0.120 4.760 4.640 -0.000 0.000 0.204 225 D C 0.590 176.822 176.300 -0.113 0.000 0.964 225 D CA 1.211 55.163 54.000 -0.079 0.000 0.846 225 D CB 0.331 41.103 40.800 -0.047 0.000 0.962 225 D HN 0.486 nan 8.370 nan 0.000 0.490 226 A N 0.049 122.789 122.820 -0.133 0.000 2.594 226 A HA 0.484 4.803 4.320 -0.000 0.000 0.296 226 A C -1.106 176.383 177.584 -0.157 0.000 1.061 226 A CA -0.755 51.190 52.037 -0.154 0.000 0.689 226 A CB 1.454 20.398 19.000 -0.094 0.000 1.280 226 A HN -0.052 nan 8.150 nan 0.000 0.406 227 V N -0.230 119.575 119.914 -0.181 0.000 2.495 227 V HA 0.901 5.021 4.120 -0.000 0.000 0.298 227 V C -0.671 175.452 176.094 0.049 0.000 1.031 227 V CA -0.645 61.604 62.300 -0.085 0.000 0.871 227 V CB 0.901 32.646 31.823 -0.129 0.000 0.988 227 V HN 0.667 nan 8.190 nan 0.000 0.432 228 I N 4.074 124.701 120.570 0.095 0.000 2.509 228 I HA 0.939 5.109 4.170 -0.000 0.000 0.293 228 I C 0.248 176.436 176.117 0.118 0.000 1.020 228 I CA -0.573 60.800 61.300 0.122 0.000 1.088 228 I CB 1.997 40.058 38.000 0.102 0.000 1.267 228 I HN 1.041 nan 8.210 nan 0.000 0.430 229 A N 3.768 126.646 122.820 0.097 0.000 2.547 229 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 229 A C -0.452 177.106 177.584 -0.044 0.000 1.056 229 A CA -0.758 51.270 52.037 -0.015 0.000 0.688 229 A CB 0.968 19.876 19.000 -0.152 0.000 1.282 229 A HN 0.969 nan 8.150 nan 0.000 0.400 230 C N 0.501 119.770 119.300 -0.052 0.000 2.595 230 C HA 0.762 5.222 4.460 -0.000 0.000 0.384 230 C C 0.159 175.077 174.990 -0.120 0.000 1.289 230 C CA -0.512 58.475 59.018 -0.050 0.000 2.372 230 C CB -0.102 27.625 27.740 -0.022 0.000 2.593 230 C HN 0.722 nan 8.230 nan 0.000 0.639 231 V N 3.656 123.504 119.914 -0.110 0.000 2.357 231 V HA 0.549 4.669 4.120 -0.000 0.000 0.281 231 V C 0.863 176.904 176.094 -0.088 0.000 1.015 231 V CA 0.692 62.907 62.300 -0.141 0.000 0.827 231 V CB 0.731 32.462 31.823 -0.153 0.000 1.018 231 V HN 1.272 nan 8.190 nan 0.000 0.432 232 G N 3.215 111.980 108.800 -0.059 0.000 2.641 232 G HA2 0.257 4.217 3.960 -0.000 0.000 0.211 232 G HA3 0.257 4.217 3.960 -0.000 0.000 0.211 232 G C 1.159 176.129 174.900 0.117 0.000 1.190 232 G CA 0.959 46.064 45.100 0.008 0.000 0.842 232 G HN 0.822 nan 8.290 nan 0.000 0.585 233 G N -1.571 107.251 108.800 0.036 0.000 2.727 233 G HA2 0.415 4.374 3.960 -0.000 0.000 0.207 233 G HA3 0.415 4.374 3.960 -0.000 0.000 0.207 233 G C 0.989 175.891 174.900 0.003 0.000 1.060 233 G CA 0.844 45.948 45.100 0.006 0.000 0.814 233 G HN 1.592 nan 8.290 nan 0.000 0.576 234 G N 0.294 109.076 108.800 -0.030 0.000 2.205 234 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.180 234 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.180 234 G C 1.560 176.517 174.900 0.095 0.000 1.004 234 G CA 1.044 46.172 45.100 0.045 0.000 0.670 234 G HN 1.191 nan 8.290 nan 0.000 0.496 235 S N 1.526 117.234 115.700 0.014 0.000 2.345 235 S HA -0.154 4.316 4.470 -0.000 0.000 0.220 235 S C 2.198 176.786 174.600 -0.020 0.000 1.031 235 S CA 1.730 59.955 58.200 0.042 0.000 0.996 235 S CB -0.668 62.598 63.200 0.110 0.000 0.882 235 S HN 0.973 nan 8.310 nan 0.000 0.445 236 N N 3.136 121.700 118.700 -0.226 0.000 2.166 236 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 236 N C 1.941 177.264 175.510 -0.312 0.000 1.019 236 N CA 1.408 54.169 53.050 -0.482 0.000 0.856 236 N CB -0.613 37.225 38.487 -1.081 0.000 0.993 236 N HN 0.554 nan 8.380 nan 0.000 0.426 237 A N 1.535 124.148 122.820 -0.343 0.000 1.858 237 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 237 A C 2.280 179.432 177.584 -0.720 0.000 1.190 237 A CA 1.141 52.811 52.037 -0.612 0.000 0.617 237 A CB -0.766 17.851 19.000 -0.640 0.000 0.827 237 A HN 0.296 nan 8.150 nan 0.000 0.443 238 I N 0.153 120.587 120.570 -0.227 0.000 2.394 238 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 238 I C 2.302 178.410 176.117 -0.016 0.000 1.136 238 I CA 1.276 62.518 61.300 -0.097 0.000 1.425 238 I CB -0.465 37.474 38.000 -0.103 0.000 1.079 238 I HN 0.257 nan 8.210 nan 0.000 0.425 239 G N -0.048 108.739 108.800 -0.022 0.000 2.422 239 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 239 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 239 G C 1.592 176.544 174.900 0.086 0.000 1.146 239 G CA 1.059 46.192 45.100 0.055 0.000 0.769 239 G HN 0.346 nan 8.290 nan 0.000 0.547 240 M N 0.106 119.734 119.600 0.047 0.000 2.123 240 M HA 0.207 4.687 4.480 -0.000 0.000 0.263 240 M C 2.065 178.635 176.300 0.450 0.000 1.069 240 M CA 0.852 56.269 55.300 0.194 0.000 1.133 240 M CB -0.653 32.019 32.600 0.120 0.000 1.356 240 M HN 0.122 nan 8.290 nan 0.000 0.415 241 F N 0.636 120.705 119.950 0.198 0.000 2.102 241 F HA 0.023 4.549 4.527 -0.000 0.000 0.298 241 F C 2.577 178.506 175.800 0.215 0.000 1.105 241 F CA 0.826 58.958 58.000 0.220 0.000 1.239 241 F CB -2.103 36.992 39.000 0.159 0.000 0.991 241 F HN 0.278 nan 8.300 nan 0.000 0.474 242 A N 0.406 123.435 122.820 0.349 0.000 1.906 242 A HA -0.379 3.941 4.320 -0.000 0.000 0.222 242 A C 1.985 179.645 177.584 0.128 0.000 1.282 242 A CA 2.693 54.854 52.037 0.206 0.000 0.675 242 A CB -1.494 17.593 19.000 0.145 0.000 0.838 242 A HN 0.370 nan 8.150 nan 0.000 0.469 243 D N -2.399 118.016 120.400 0.025 0.000 2.350 243 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 243 D C 1.056 177.220 176.300 -0.227 0.000 0.968 243 D CA 0.757 54.664 54.000 -0.156 0.000 0.894 243 D CB -0.154 40.453 40.800 -0.321 0.000 0.909 243 D HN 0.465 nan 8.370 nan 0.000 0.520 244 F N -0.577 119.420 119.950 0.079 0.000 2.721 244 F HA 0.311 4.838 4.527 -0.000 0.000 0.301 244 F C 1.764 177.580 175.800 0.027 0.000 1.096 244 F CA -0.234 57.792 58.000 0.044 0.000 1.308 244 F CB -0.047 38.972 39.000 0.032 0.000 1.086 244 F HN -0.037 nan 8.300 nan 0.000 0.587 245 I N 0.409 121.098 120.570 0.198 0.000 2.194 245 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 245 I C 1.594 177.773 176.117 0.102 0.000 1.093 245 I CA 1.391 62.770 61.300 0.133 0.000 1.355 245 I CB -0.294 37.793 38.000 0.145 0.000 1.046 245 I HN 0.105 nan 8.210 nan 0.000 0.413 246 N N 0.272 119.029 118.700 0.095 0.000 2.467 246 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 246 N C -0.212 175.342 175.510 0.073 0.000 1.106 246 N CA 0.644 53.738 53.050 0.074 0.000 0.892 246 N CB -0.151 38.372 38.487 0.060 0.000 0.969 246 N HN 0.276 nan 8.380 nan 0.000 0.454 247 D N 0.259 120.720 120.400 0.103 0.000 2.494 247 D HA 0.049 4.689 4.640 -0.000 0.000 0.217 247 D C 1.001 177.344 176.300 0.072 0.000 1.153 247 D CA 0.079 54.143 54.000 0.106 0.000 0.954 247 D CB 0.733 41.651 40.800 0.196 0.000 1.034 247 D HN 0.246 nan 8.370 nan 0.000 0.518 248 T N -1.749 112.830 114.554 0.043 0.000 2.897 248 T HA -0.214 4.136 4.350 -0.000 0.000 0.271 248 T C 1.900 176.599 174.700 -0.001 0.000 1.084 248 T CA 1.176 63.287 62.100 0.018 0.000 1.123 248 T CB -0.077 68.800 68.868 0.015 0.000 0.865 248 T HN 0.262 nan 8.240 nan 0.000 0.496 249 S N 0.476 116.178 115.700 0.005 0.000 2.522 249 S HA 0.153 4.623 4.470 -0.000 0.000 0.227 249 S C 0.671 175.248 174.600 -0.038 0.000 0.986 249 S CA -0.387 57.806 58.200 -0.012 0.000 0.929 249 S CB -0.524 62.676 63.200 -0.001 0.000 0.769 249 S HN 0.383 nan 8.310 nan 0.000 0.529 250 V N 2.624 122.512 119.914 -0.044 0.000 2.385 250 V HA 0.601 4.721 4.120 -0.000 0.000 0.269 250 V C 1.050 177.052 176.094 -0.153 0.000 1.043 250 V CA -0.506 61.724 62.300 -0.117 0.000 0.906 250 V CB 0.416 32.150 31.823 -0.148 0.000 0.995 250 V HN 0.431 nan 8.190 nan 0.000 0.467 251 G N 5.206 113.904 108.800 -0.170 0.000 2.442 251 G HA2 0.511 4.471 3.960 -0.000 0.000 0.249 251 G HA3 0.511 4.471 3.960 -0.000 0.000 0.249 251 G C -0.601 174.119 174.900 -0.300 0.000 1.263 251 G CA -0.456 44.527 45.100 -0.195 0.000 0.846 251 G HN 0.650 nan 8.290 nan 0.000 0.555 252 L N 2.462 123.436 121.223 -0.415 0.000 2.342 252 L HA 0.467 4.807 4.340 -0.000 0.000 0.276 252 L C -0.457 176.018 176.870 -0.658 0.000 0.997 252 L CA -0.466 53.905 54.840 -0.781 0.000 0.838 252 L CB 1.558 42.902 42.059 -1.192 0.000 1.224 252 L HN 0.318 nan 8.230 nan 0.000 0.416 253 I N 2.481 122.814 120.570 -0.396 0.000 2.389 253 I HA 0.507 4.677 4.170 -0.000 0.000 0.288 253 I C 0.505 176.578 176.117 -0.073 0.000 0.999 253 I CA -0.343 60.792 61.300 -0.275 0.000 1.129 253 I CB 1.980 39.881 38.000 -0.165 0.000 1.288 253 I HN 0.605 nan 8.210 nan 0.000 0.444 254 G N 5.565 114.186 108.800 -0.298 0.000 2.372 254 G HA2 0.613 4.573 3.960 -0.000 0.000 0.323 254 G HA3 0.613 4.573 3.960 -0.000 0.000 0.323 254 G C -0.853 174.021 174.900 -0.044 0.000 1.152 254 G CA -0.387 44.667 45.100 -0.076 0.000 0.906 254 G HN 0.329 nan 8.290 nan 0.000 0.460 255 V N 2.503 122.411 119.914 -0.010 0.000 2.384 255 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 255 V C 0.052 176.157 176.094 0.017 0.000 1.020 255 V CA -0.742 61.555 62.300 -0.004 0.000 0.850 255 V CB 1.306 33.144 31.823 0.024 0.000 0.987 255 V HN 0.781 nan 8.190 nan 0.000 0.436 256 E N 6.015 126.236 120.200 0.035 0.000 2.222 256 E HA 0.409 4.759 4.350 -0.000 0.000 0.272 256 E C -2.509 174.096 176.600 0.008 0.000 0.982 256 E CA -2.097 54.308 56.400 0.009 0.000 0.842 256 E CB 2.051 31.778 29.700 0.044 0.000 1.144 256 E HN 0.450 nan 8.360 nan 0.000 0.397 257 P HA 0.029 nan 4.420 nan 0.000 0.276 257 P C 0.040 177.384 177.300 0.073 0.000 1.243 257 P CA 0.056 63.114 63.100 -0.069 0.000 0.768 257 P CB 1.097 32.642 31.700 -0.258 0.000 0.856 258 G N 2.372 111.250 108.800 0.131 0.000 2.939 258 G HA2 0.270 4.230 3.960 -0.000 0.000 0.210 258 G HA3 0.270 4.230 3.960 -0.000 0.000 0.210 258 G C 0.958 175.949 174.900 0.152 0.000 1.160 258 G CA 0.519 45.685 45.100 0.110 0.000 0.770 258 G HN 0.802 nan 8.290 nan 0.000 0.543 259 G N 0.820 109.693 108.800 0.121 0.000 2.622 259 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.307 259 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.307 259 G C 0.891 175.885 174.900 0.156 0.000 1.226 259 G CA 0.558 45.725 45.100 0.113 0.000 0.997 259 G HN 0.396 nan 8.290 nan 0.000 0.551 260 H N 2.465 121.728 119.070 0.320 0.000 2.547 260 H HA 0.395 4.951 4.556 -0.000 0.000 0.266 260 H C 1.512 176.902 175.328 0.105 0.000 0.988 260 H CA 1.527 57.673 56.048 0.163 0.000 1.147 260 H CB -0.165 29.638 29.762 0.069 0.000 1.365 260 H HN 1.784 nan 8.280 nan 0.000 0.589 261 G N 0.155 109.073 108.800 0.197 0.000 2.521 261 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.589 261 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.589 261 G C 0.400 175.338 174.900 0.062 0.000 1.501 261 G CA -0.561 44.600 45.100 0.102 0.000 0.887 261 G HN -0.025 nan 8.290 nan 0.000 0.654 262 I N 0.899 121.421 120.570 -0.081 0.000 2.151 262 I HA -0.124 4.046 4.170 -0.000 0.000 0.243 262 I C 2.548 178.607 176.117 -0.097 0.000 1.080 262 I CA 1.888 63.022 61.300 -0.277 0.000 1.339 262 I CB -0.709 36.922 38.000 -0.616 0.000 1.039 262 I HN 0.702 nan 8.210 nan 0.000 0.409 263 E N 0.571 120.735 120.200 -0.060 0.000 2.333 263 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 263 E C 2.080 178.701 176.600 0.035 0.000 1.007 263 E CA 1.393 57.786 56.400 -0.012 0.000 0.845 263 E CB -0.302 29.392 29.700 -0.011 0.000 0.766 263 E HN 0.640 nan 8.360 nan 0.000 0.507 264 T N -4.816 109.780 114.554 0.070 0.000 3.067 264 T HA 0.183 4.533 4.350 -0.000 0.000 0.257 264 T C 1.688 176.444 174.700 0.094 0.000 1.105 264 T CA 0.753 62.900 62.100 0.078 0.000 1.104 264 T CB 0.198 69.128 68.868 0.103 0.000 0.925 264 T HN 0.205 nan 8.240 nan 0.000 0.498 265 G N 1.031 109.929 108.800 0.163 0.000 2.205 265 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.261 265 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.261 265 G C 0.039 174.965 174.900 0.044 0.000 0.980 265 G CA 0.174 45.358 45.100 0.139 0.000 0.632 265 G HN 0.604 nan 8.290 nan 0.000 0.533 266 E N 1.109 121.385 120.200 0.127 0.000 2.069 266 E HA 0.537 4.887 4.350 -0.000 0.000 0.254 266 E C 0.377 177.134 176.600 0.261 0.000 1.088 266 E CA -0.222 56.240 56.400 0.104 0.000 1.017 266 E CB -0.162 29.599 29.700 0.102 0.000 1.226 266 E HN 0.889 nan 8.360 nan 0.000 0.458 267 H N -1.791 117.371 119.070 0.154 0.000 2.959 267 H HA 0.754 5.310 4.556 -0.000 0.000 0.296 267 H C 0.269 175.629 175.328 0.053 0.000 1.421 267 H CA -1.315 54.795 56.048 0.103 0.000 1.206 267 H CB 1.070 30.863 29.762 0.053 0.000 1.891 267 H HN 0.083 nan 8.280 nan 0.000 0.573 268 G N -1.067 107.854 108.800 0.201 0.000 4.885 268 G HA2 0.518 4.478 3.960 -0.000 0.000 0.263 268 G HA3 0.518 4.478 3.960 -0.000 0.000 0.263 268 G C -0.598 174.399 174.900 0.161 0.000 1.168 268 G CA 0.006 45.158 45.100 0.086 0.000 0.906 268 G HN 0.829 nan 8.290 nan 0.000 0.575 269 A N 1.764 124.820 122.820 0.393 0.000 3.047 269 A HA 0.671 4.991 4.320 -0.000 0.000 0.337 269 A C -0.977 176.732 177.584 0.208 0.000 1.143 269 A CA -1.261 50.916 52.037 0.234 0.000 0.905 269 A CB 0.989 20.110 19.000 0.202 0.000 1.088 269 A HN 0.175 nan 8.150 nan 0.000 0.488 270 P HA -0.148 nan 4.420 nan 0.000 0.217 270 P C 1.570 178.859 177.300 -0.018 0.000 1.151 270 P CA 0.511 63.644 63.100 0.056 0.000 0.828 270 P CB 0.220 31.917 31.700 -0.005 0.000 0.788 271 L N 0.001 121.175 121.223 -0.083 0.000 2.042 271 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 271 L C 1.889 178.645 176.870 -0.191 0.000 1.076 271 L CA 2.200 56.931 54.840 -0.183 0.000 0.749 271 L CB -1.324 40.547 42.059 -0.313 0.000 0.893 271 L HN -0.188 nan 8.230 nan 0.000 0.432 272 K N -1.629 118.643 120.400 -0.213 0.000 2.348 272 K HA 0.180 4.499 4.320 -0.000 0.000 0.194 272 K C 0.853 177.049 176.600 -0.673 0.000 1.052 272 K CA 0.536 56.576 56.287 -0.412 0.000 1.004 272 K CB 0.123 32.349 32.500 -0.457 0.000 0.873 272 K HN 0.495 nan 8.250 nan 0.000 0.523 273 H N -1.344 117.723 119.070 -0.005 0.000 2.885 273 H HA 0.326 4.882 4.556 -0.000 0.000 0.254 273 H C 0.667 176.052 175.328 0.095 0.000 1.185 273 H CA -0.006 56.054 56.048 0.019 0.000 1.029 273 H CB 0.943 30.654 29.762 -0.084 0.000 1.743 273 H HN 0.055 nan 8.280 nan 0.000 0.632 274 G N 0.306 109.178 108.800 0.121 0.000 2.990 274 G HA2 0.550 4.510 3.960 -0.000 0.000 0.208 274 G HA3 0.550 4.510 3.960 -0.000 0.000 0.208 274 G C -0.633 174.305 174.900 0.064 0.000 1.334 274 G CA -0.689 44.472 45.100 0.103 0.000 1.024 274 G HN 0.115 nan 8.290 nan 0.000 0.574 275 R N -1.036 119.494 120.500 0.051 0.000 2.621 275 R HA 0.489 4.829 4.340 -0.000 0.000 0.284 275 R C -0.949 175.386 176.300 0.058 0.000 0.998 275 R CA -0.591 55.539 56.100 0.051 0.000 0.895 275 R CB 2.280 32.606 30.300 0.044 0.000 1.195 275 R HN 0.327 nan 8.270 nan 0.000 0.450 276 V N 3.313 123.277 119.914 0.084 0.000 2.617 276 V HA 0.298 4.418 4.120 -0.000 0.000 0.304 276 V C 0.918 177.058 176.094 0.075 0.000 1.040 276 V CA 0.908 63.278 62.300 0.116 0.000 1.149 276 V CB 0.831 32.760 31.823 0.176 0.000 0.914 276 V HN 0.969 nan 8.190 nan 0.000 0.487 277 G N 4.302 113.145 108.800 0.071 0.000 2.788 277 G HA2 0.742 4.702 3.960 -0.000 0.000 0.293 277 G HA3 0.742 4.702 3.960 -0.000 0.000 0.293 277 G C -1.381 173.527 174.900 0.014 0.000 1.392 277 G CA -0.814 44.309 45.100 0.038 0.000 0.810 277 G HN 0.543 nan 8.290 nan 0.000 0.508 278 I N 0.906 121.466 120.570 -0.017 0.000 2.420 278 I HA 0.481 4.651 4.170 -0.000 0.000 0.282 278 I C -1.392 174.778 176.117 0.088 0.000 1.019 278 I CA -0.573 60.657 61.300 -0.117 0.000 1.130 278 I CB 1.593 39.399 38.000 -0.323 0.000 1.262 278 I HN 0.501 nan 8.210 nan 0.000 0.454 279 Y N 6.998 127.283 120.300 -0.025 0.000 2.662 279 Y HA 0.313 4.863 4.550 -0.000 0.000 0.334 279 Y C -0.266 175.769 175.900 0.224 0.000 1.185 279 Y CA -1.582 56.563 58.100 0.075 0.000 1.074 279 Y CB 1.099 39.583 38.460 0.040 0.000 1.330 279 Y HN 0.424 nan 8.280 nan 0.000 0.458 280 F N 3.398 122.821 119.950 -0.878 0.000 3.080 280 F HA -0.106 4.421 4.527 -0.000 0.000 0.292 280 F C 0.972 176.700 175.800 -0.119 0.000 0.891 280 F CA 2.109 59.763 58.000 -0.578 0.000 1.086 280 F CB -1.074 37.631 39.000 -0.492 0.000 1.095 280 F HN 1.530 nan 8.300 nan 0.000 0.633 281 G N 1.114 109.963 108.800 0.081 0.000 2.198 281 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 281 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 281 G C 0.156 175.155 174.900 0.164 0.000 1.025 281 G CA 0.507 45.684 45.100 0.129 0.000 0.769 281 G HN 0.921 nan 8.290 nan 0.000 0.507 282 M N -1.000 118.676 119.600 0.127 0.000 2.470 282 M HA 0.515 4.995 4.480 -0.000 0.000 0.285 282 M C -0.975 175.325 176.300 0.001 0.000 1.213 282 M CA -0.902 54.469 55.300 0.118 0.000 0.901 282 M CB 1.628 34.274 32.600 0.076 0.000 1.718 282 M HN 0.042 nan 8.290 nan 0.000 0.469 283 K N 2.716 123.150 120.400 0.057 0.000 2.264 283 K HA 0.782 5.102 4.320 -0.000 0.000 0.277 283 K C -1.589 175.162 176.600 0.251 0.000 1.067 283 K CA -0.057 56.264 56.287 0.057 0.000 0.900 283 K CB 1.028 33.617 32.500 0.148 0.000 1.124 283 K HN 0.720 nan 8.250 nan 0.000 0.469 284 A N 5.067 128.014 122.820 0.212 0.000 2.586 284 A HA 0.490 4.809 4.320 -0.000 0.000 0.291 284 A C -2.972 174.692 177.584 0.133 0.000 1.062 284 A CA -1.349 50.824 52.037 0.226 0.000 0.666 284 A CB 1.242 20.326 19.000 0.142 0.000 1.281 284 A HN 0.485 nan 8.150 nan 0.000 0.421 285 P HA 0.420 nan 4.420 nan 0.000 0.266 285 P C -0.552 176.754 177.300 0.010 0.000 1.195 285 P CA 0.600 63.715 63.100 0.024 0.000 0.768 285 P CB 0.378 32.043 31.700 -0.058 0.000 0.838 286 M N 2.016 121.625 119.600 0.015 0.000 2.569 286 M HA 0.404 4.884 4.480 -0.000 0.000 0.279 286 M C -1.068 175.226 176.300 -0.009 0.000 1.253 286 M CA -0.874 54.421 55.300 -0.007 0.000 0.867 286 M CB 1.877 34.490 32.600 0.022 0.000 1.727 286 M HN 0.111 nan 8.290 nan 0.000 0.467 287 M N 2.696 122.271 119.600 -0.041 0.000 2.143 287 M HA 0.370 4.849 4.480 -0.000 0.000 0.348 287 M C -0.912 175.360 176.300 -0.046 0.000 1.375 287 M CA 0.615 55.887 55.300 -0.047 0.000 1.124 287 M CB 0.188 32.738 32.600 -0.083 0.000 1.669 287 M HN 0.556 nan 8.290 nan 0.000 0.469 288 Q N 0.907 120.688 119.800 -0.032 0.000 2.418 288 Q HA 0.469 4.809 4.340 -0.000 0.000 0.282 288 Q C -0.535 175.447 176.000 -0.029 0.000 1.044 288 Q CA -0.534 55.248 55.803 -0.037 0.000 0.813 288 Q CB 2.530 31.256 28.738 -0.019 0.000 1.428 288 Q HN 0.797 nan 8.270 nan 0.000 0.402 289 T N -1.597 112.935 114.554 -0.037 0.000 2.788 289 T HA 0.469 4.819 4.350 -0.000 0.000 0.280 289 T C 1.120 175.811 174.700 -0.015 0.000 0.984 289 T CA 0.154 62.239 62.100 -0.026 0.000 0.972 289 T CB 0.976 69.825 68.868 -0.032 0.000 1.039 289 T HN 0.672 nan 8.240 nan 0.000 0.530 290 A N 0.178 122.993 122.820 -0.009 0.000 2.019 290 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 290 A C 1.900 179.480 177.584 -0.007 0.000 1.164 290 A CA 1.482 53.517 52.037 -0.002 0.000 0.644 290 A CB -0.949 18.052 19.000 0.001 0.000 0.805 290 A HN 0.856 nan 8.150 nan 0.000 0.449 291 D N -1.481 118.910 120.400 -0.014 0.000 2.317 291 D HA 0.219 4.859 4.640 -0.000 0.000 0.211 291 D C 1.384 177.669 176.300 -0.024 0.000 0.966 291 D CA 1.316 55.305 54.000 -0.017 0.000 0.876 291 D CB 0.063 40.850 40.800 -0.021 0.000 0.927 291 D HN 0.595 nan 8.370 nan 0.000 0.519 292 G N 0.466 109.248 108.800 -0.030 0.000 2.131 292 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.201 292 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.201 292 G C 0.137 174.994 174.900 -0.070 0.000 1.000 292 G CA -0.358 44.718 45.100 -0.040 0.000 0.680 292 G HN 0.175 nan 8.290 nan 0.000 0.514 293 Q N 0.509 120.265 119.800 -0.073 0.000 2.267 293 Q HA 0.566 4.906 4.340 -0.000 0.000 0.255 293 Q C 0.965 176.892 176.000 -0.123 0.000 0.923 293 Q CA -0.684 55.059 55.803 -0.100 0.000 0.925 293 Q CB 0.627 29.320 28.738 -0.074 0.000 1.195 293 Q HN 0.340 nan 8.270 nan 0.000 0.417 294 I N 2.501 122.956 120.570 -0.192 0.000 2.556 294 I HA 0.087 4.256 4.170 -0.000 0.000 0.284 294 I C 0.710 176.749 176.117 -0.129 0.000 1.114 294 I CA 0.300 61.481 61.300 -0.197 0.000 1.418 294 I CB 0.354 38.135 38.000 -0.365 0.000 1.394 294 I HN 0.632 nan 8.210 nan 0.000 0.552 295 E N 3.870 124.013 120.200 -0.096 0.000 2.259 295 E HA 0.364 4.714 4.350 -0.000 0.000 0.257 295 E C -0.671 175.885 176.600 -0.072 0.000 0.998 295 E CA -0.708 55.646 56.400 -0.077 0.000 0.866 295 E CB 1.613 31.270 29.700 -0.071 0.000 1.220 295 E HN 0.528 nan 8.360 nan 0.000 0.415 296 E N -0.157 120.009 120.200 -0.057 0.000 2.283 296 E HA 0.304 4.654 4.350 -0.000 0.000 0.271 296 E C -1.082 175.489 176.600 -0.048 0.000 1.031 296 E CA -0.363 56.011 56.400 -0.043 0.000 0.868 296 E CB 1.532 31.224 29.700 -0.014 0.000 1.094 296 E HN 0.210 nan 8.360 nan 0.000 0.401 297 S N 1.513 117.187 115.700 -0.044 0.000 2.585 297 S HA 0.275 4.745 4.470 -0.000 0.000 0.277 297 S C -1.301 173.297 174.600 -0.002 0.000 1.241 297 S CA -0.426 57.746 58.200 -0.047 0.000 1.041 297 S CB 0.474 63.641 63.200 -0.054 0.000 0.987 297 S HN 0.410 nan 8.310 nan 0.000 0.512 298 Y N 1.663 121.912 120.300 -0.085 0.000 2.409 298 Y HA 0.662 5.212 4.550 -0.000 0.000 0.343 298 Y C -0.304 175.552 175.900 -0.073 0.000 0.973 298 Y CA -0.238 57.814 58.100 -0.079 0.000 1.064 298 Y CB 1.497 39.897 38.460 -0.101 0.000 1.207 298 Y HN 0.612 nan 8.280 nan 0.000 0.452 299 S N 5.095 119.878 115.700 -1.528 0.000 2.558 299 S HA 0.226 4.696 4.470 -0.000 0.000 0.277 299 S C -0.185 173.893 174.600 -0.869 0.000 1.143 299 S CA -0.623 56.928 58.200 -1.083 0.000 0.865 299 S CB 1.041 63.972 63.200 -0.448 0.000 1.102 299 S HN 0.863 nan 8.310 nan 0.000 0.454 300 I N 3.250 123.561 120.570 -0.432 0.000 2.454 300 I HA 0.117 4.287 4.170 -0.000 0.000 0.254 300 I C 1.035 177.105 176.117 -0.078 0.000 1.156 300 I CA 1.485 62.709 61.300 -0.125 0.000 1.433 300 I CB -0.146 37.851 38.000 -0.005 0.000 1.082 300 I HN 0.529 nan 8.210 nan 0.000 0.432 301 S N -0.002 115.658 115.700 -0.066 0.000 2.430 301 S HA 0.517 4.986 4.470 -0.000 0.000 0.289 301 S C 1.364 175.920 174.600 -0.073 0.000 1.143 301 S CA -0.022 58.165 58.200 -0.022 0.000 1.067 301 S CB 0.926 64.147 63.200 0.034 0.000 0.964 301 S HN 0.432 nan 8.310 nan 0.000 0.485 302 A N 4.589 127.390 122.820 -0.031 0.000 1.972 302 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 302 A C 2.008 179.586 177.584 -0.010 0.000 1.169 302 A CA 1.612 53.637 52.037 -0.020 0.000 0.635 302 A CB -0.997 18.011 19.000 0.013 0.000 0.810 302 A HN 0.928 nan 8.150 nan 0.000 0.446 303 G N -0.974 107.827 108.800 0.002 0.000 2.679 303 G HA2 0.170 4.130 3.960 -0.000 0.000 0.212 303 G HA3 0.170 4.130 3.960 -0.000 0.000 0.212 303 G C 0.884 175.783 174.900 -0.002 0.000 1.137 303 G CA 0.339 45.448 45.100 0.016 0.000 0.787 303 G HN 0.438 nan 8.290 nan 0.000 0.534 304 L N 0.474 121.667 121.223 -0.049 0.000 3.034 304 L HA 0.306 4.646 4.340 -0.000 0.000 0.245 304 L C 0.309 177.149 176.870 -0.050 0.000 1.295 304 L CA -0.206 54.589 54.840 -0.075 0.000 1.068 304 L CB 0.701 42.641 42.059 -0.200 0.000 1.426 304 L HN -0.081 nan 8.230 nan 0.000 0.531 305 D N 0.032 120.431 120.400 -0.001 0.000 2.342 305 D HA 0.044 4.684 4.640 -0.000 0.000 0.221 305 D C 0.233 176.579 176.300 0.077 0.000 1.101 305 D CA 0.008 54.013 54.000 0.008 0.000 0.837 305 D CB 0.188 40.983 40.800 -0.008 0.000 0.938 305 D HN 0.131 nan 8.370 nan 0.000 0.508 306 F N 1.697 121.625 119.950 -0.037 0.000 2.506 306 F HA 0.180 4.706 4.527 -0.000 0.000 0.371 306 F C -1.464 174.332 175.800 -0.007 0.000 1.078 306 F CA -1.925 56.063 58.000 -0.020 0.000 1.195 306 F CB 1.247 40.242 39.000 -0.008 0.000 1.099 306 F HN -0.127 nan 8.300 nan 0.000 0.548 307 P HA -0.024 nan 4.420 nan 0.000 0.244 307 P C -0.160 176.879 177.300 -0.435 0.000 1.211 307 P CA 0.664 63.546 63.100 -0.363 0.000 0.760 307 P CB 0.296 31.850 31.700 -0.243 0.000 0.961 308 S N -2.111 113.146 115.700 -0.739 0.000 3.121 308 S HA 0.695 5.165 4.470 -0.000 0.000 0.324 308 S C -1.618 172.948 174.600 -0.058 0.000 1.192 308 S CA -0.608 57.357 58.200 -0.392 0.000 0.937 308 S CB 0.997 63.963 63.200 -0.389 0.000 1.336 308 S HN -0.190 nan 8.310 nan 0.000 0.664 309 V N 0.296 120.303 119.914 0.156 0.000 3.147 309 V HA 0.705 4.825 4.120 -0.000 0.000 0.299 309 V C 0.108 176.321 176.094 0.199 0.000 1.302 309 V CA 0.073 62.502 62.300 0.215 0.000 1.015 309 V CB 1.342 33.169 31.823 0.007 0.000 1.086 309 V HN 1.256 nan 8.190 nan 0.000 0.437 310 G N 4.801 113.713 108.800 0.187 0.000 2.353 310 G HA2 0.308 4.268 3.960 -0.000 0.000 0.239 310 G HA3 0.308 4.268 3.960 -0.000 0.000 0.239 310 G C -1.201 173.678 174.900 -0.034 0.000 1.295 310 G CA -0.011 45.137 45.100 0.079 0.000 0.884 310 G HN 0.703 nan 8.290 nan 0.000 0.537 311 P HA -0.178 nan 4.420 nan 0.000 0.218 311 P C 1.401 178.589 177.300 -0.187 0.000 1.149 311 P CA 1.089 64.184 63.100 -0.008 0.000 0.817 311 P CB 0.283 32.113 31.700 0.217 0.000 0.785 312 Q N -0.860 118.557 119.800 -0.638 0.000 2.167 312 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 312 Q C 2.111 177.937 176.000 -0.289 0.000 0.970 312 Q CA 1.337 56.689 55.803 -0.752 0.000 0.855 312 Q CB -0.372 27.722 28.738 -1.074 0.000 0.911 312 Q HN 0.430 nan 8.270 nan 0.000 0.438 313 H N -1.094 117.890 119.070 -0.143 0.000 2.363 313 H HA -0.010 4.546 4.556 -0.000 0.000 0.301 313 H C 1.952 177.094 175.328 -0.311 0.000 1.074 313 H CA 1.143 57.122 56.048 -0.115 0.000 1.354 313 H CB 0.041 29.682 29.762 -0.202 0.000 1.397 313 H HN 0.363 nan 8.280 nan 0.000 0.516 314 A N 0.480 123.093 122.820 -0.345 0.000 1.940 314 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 314 A C 2.104 179.396 177.584 -0.486 0.000 1.176 314 A CA 1.740 53.348 52.037 -0.715 0.000 0.631 314 A CB -0.861 17.302 19.000 -1.395 0.000 0.814 314 A HN 0.578 nan 8.150 nan 0.000 0.446 315 Y N 0.252 120.438 120.300 -0.189 0.000 2.184 315 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 315 Y C 1.909 177.907 175.900 0.163 0.000 1.129 315 Y CA 1.549 59.786 58.100 0.229 0.000 1.144 315 Y CB -0.381 38.310 38.460 0.385 0.000 0.995 315 Y HN 0.182 nan 8.280 nan 0.000 0.513 316 L N 0.507 121.730 121.223 0.001 0.000 2.127 316 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 316 L C 2.243 179.124 176.870 0.018 0.000 1.089 316 L CA 1.774 56.600 54.840 -0.024 0.000 0.757 316 L CB -0.665 41.505 42.059 0.184 0.000 0.899 316 L HN 0.326 nan 8.230 nan 0.000 0.434 317 N N -0.151 118.601 118.700 0.087 0.000 2.109 317 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 317 N C 2.073 177.593 175.510 0.016 0.000 1.034 317 N CA 1.663 54.780 53.050 0.113 0.000 0.846 317 N CB -0.115 38.374 38.487 0.004 0.000 1.010 317 N HN 0.290 nan 8.380 nan 0.000 0.425 318 S N 0.629 116.329 115.700 0.001 0.000 2.383 318 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 318 S C 1.993 176.582 174.600 -0.018 0.000 1.030 318 S CA 1.413 59.643 58.200 0.051 0.000 1.002 318 S CB -1.059 62.275 63.200 0.224 0.000 0.829 318 S HN 0.594 nan 8.310 nan 0.000 0.467 319 I N -2.438 118.050 120.570 -0.137 0.000 3.684 319 I HA 0.505 4.675 4.170 -0.000 0.000 0.304 319 I C 1.581 177.652 176.117 -0.076 0.000 1.278 319 I CA 0.295 61.516 61.300 -0.132 0.000 1.272 319 I CB -0.679 37.166 38.000 -0.258 0.000 1.029 319 I HN 0.427 nan 8.210 nan 0.000 0.458 320 G N 2.252 111.020 108.800 -0.053 0.000 2.159 320 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.256 320 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.256 320 G C 1.002 175.875 174.900 -0.046 0.000 0.977 320 G CA 0.557 45.638 45.100 -0.032 0.000 0.652 320 G HN 0.466 nan 8.290 nan 0.000 0.531 321 R N 0.860 121.325 120.500 -0.060 0.000 2.092 321 R HA 0.493 4.833 4.340 -0.000 0.000 0.231 321 R C 1.358 177.596 176.300 -0.104 0.000 1.119 321 R CA 2.339 58.400 56.100 -0.064 0.000 0.970 321 R CB -0.343 29.930 30.300 -0.046 0.000 0.864 321 R HN 1.229 nan 8.270 nan 0.000 0.440 322 A N -0.241 122.531 122.820 -0.080 0.000 2.413 322 A HA 0.574 4.893 4.320 -0.000 0.000 0.307 322 A C -1.568 175.911 177.584 -0.174 0.000 1.087 322 A CA -0.879 51.034 52.037 -0.207 0.000 0.750 322 A CB 1.282 20.167 19.000 -0.191 0.000 1.296 322 A HN 0.242 nan 8.150 nan 0.000 0.423 323 D N 0.462 120.642 120.400 -0.368 0.000 2.362 323 D HA 0.525 5.165 4.640 -0.000 0.000 0.247 323 D C -1.534 174.461 176.300 -0.508 0.000 1.050 323 D CA 0.397 54.245 54.000 -0.253 0.000 0.839 323 D CB 1.534 42.236 40.800 -0.163 0.000 1.283 323 D HN 0.410 nan 8.370 nan 0.000 0.477 324 Y N 0.077 120.336 120.300 -0.068 0.000 2.393 324 Y HA 0.453 5.003 4.550 -0.000 0.000 0.341 324 Y C 0.562 176.403 175.900 -0.099 0.000 0.988 324 Y CA -0.883 57.169 58.100 -0.079 0.000 1.078 324 Y CB 1.852 40.272 38.460 -0.067 0.000 1.203 324 Y HN 0.148 nan 8.280 nan 0.000 0.453 325 V N -1.085 118.812 119.914 -0.028 0.000 3.156 325 V HA 0.962 5.082 4.120 -0.000 0.000 0.310 325 V C -0.566 175.533 176.094 0.008 0.000 1.234 325 V CA -1.017 61.253 62.300 -0.050 0.000 1.065 325 V CB 1.689 33.367 31.823 -0.241 0.000 1.088 325 V HN 0.765 nan 8.190 nan 0.000 0.451 326 S N 0.487 116.219 115.700 0.053 0.000 2.632 326 S HA 0.894 5.364 4.470 -0.000 0.000 0.289 326 S C -1.191 173.479 174.600 0.118 0.000 1.115 326 S CA -0.753 57.501 58.200 0.090 0.000 0.889 326 S CB 2.045 65.302 63.200 0.096 0.000 1.116 326 S HN 0.926 nan 8.310 nan 0.000 0.486 327 I N 2.352 123.020 120.570 0.163 0.000 2.607 327 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 327 I C 0.561 176.775 176.117 0.163 0.000 1.129 327 I CA -0.168 61.228 61.300 0.158 0.000 1.042 327 I CB 2.094 40.192 38.000 0.164 0.000 1.242 327 I HN 1.082 nan 8.210 nan 0.000 0.421 328 T N 0.726 115.333 114.554 0.088 0.000 2.788 328 T HA 0.175 4.525 4.350 -0.000 0.000 0.287 328 T C 0.906 175.627 174.700 0.035 0.000 1.007 328 T CA -0.346 61.807 62.100 0.088 0.000 1.005 328 T CB 1.183 70.101 68.868 0.082 0.000 1.012 328 T HN 0.453 nan 8.240 nan 0.000 0.530 329 D N 0.628 121.073 120.400 0.075 0.000 2.106 329 D HA -0.110 4.530 4.640 -0.000 0.000 0.191 329 D C 1.763 178.061 176.300 -0.002 0.000 0.997 329 D CA 1.445 55.468 54.000 0.040 0.000 0.834 329 D CB -0.403 40.466 40.800 0.115 0.000 0.956 329 D HN 0.623 nan 8.370 nan 0.000 0.448 330 D N 0.338 120.762 120.400 0.039 0.000 2.144 330 D HA -0.116 4.523 4.640 -0.000 0.000 0.199 330 D C 1.944 178.243 176.300 -0.001 0.000 0.984 330 D CA 0.663 54.678 54.000 0.025 0.000 0.834 330 D CB -0.189 40.637 40.800 0.044 0.000 0.955 330 D HN 0.374 nan 8.370 nan 0.000 0.465 331 E N 0.174 120.365 120.200 -0.014 0.000 2.072 331 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 331 E C 2.060 178.619 176.600 -0.069 0.000 0.985 331 E CA 0.922 57.307 56.400 -0.025 0.000 0.801 331 E CB 0.032 29.727 29.700 -0.010 0.000 0.750 331 E HN 0.185 nan 8.360 nan 0.000 0.452 332 A N 0.605 123.317 122.820 -0.179 0.000 1.930 332 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 332 A C 2.003 179.543 177.584 -0.072 0.000 1.175 332 A CA 0.862 52.740 52.037 -0.265 0.000 0.627 332 A CB -0.377 18.172 19.000 -0.752 0.000 0.815 332 A HN 0.144 nan 8.150 nan 0.000 0.443 333 L N 0.104 121.293 121.223 -0.056 0.000 2.042 333 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 333 L C 2.506 179.428 176.870 0.085 0.000 1.076 333 L CA 2.056 56.890 54.840 -0.009 0.000 0.749 333 L CB -1.013 41.030 42.059 -0.026 0.000 0.893 333 L HN 0.504 nan 8.230 nan 0.000 0.432 334 E N -0.266 119.967 120.200 0.054 0.000 2.051 334 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 334 E C 2.113 178.765 176.600 0.087 0.000 0.991 334 E CA 1.406 57.846 56.400 0.067 0.000 0.799 334 E CB 0.125 29.847 29.700 0.036 0.000 0.748 334 E HN 0.418 nan 8.360 nan 0.000 0.449 335 A N 0.494 123.356 122.820 0.070 0.000 1.933 335 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 335 A C 2.117 179.764 177.584 0.106 0.000 1.175 335 A CA 1.266 53.342 52.037 0.066 0.000 0.628 335 A CB -0.918 18.106 19.000 0.040 0.000 0.814 335 A HN 0.427 nan 8.150 nan 0.000 0.444 336 F N 0.458 120.401 119.950 -0.010 0.000 2.075 336 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 336 F C 2.257 178.060 175.800 0.005 0.000 1.113 336 F CA 2.342 60.341 58.000 -0.002 0.000 1.218 336 F CB -0.167 38.830 39.000 -0.005 0.000 0.984 336 F HN 0.129 nan 8.300 nan 0.000 0.472 337 K N -0.467 120.131 120.400 0.330 0.000 2.032 337 K HA -0.188 4.131 4.320 -0.000 0.000 0.209 337 K C 2.029 178.666 176.600 0.062 0.000 1.048 337 K CA 2.115 58.518 56.287 0.193 0.000 0.927 337 K CB -0.480 32.124 32.500 0.173 0.000 0.712 337 K HN 0.279 nan 8.250 nan 0.000 0.441 338 T N 1.556 116.160 114.554 0.084 0.000 2.746 338 T HA -0.159 4.190 4.350 -0.000 0.000 0.267 338 T C 1.648 176.409 174.700 0.102 0.000 1.039 338 T CA 1.209 63.386 62.100 0.127 0.000 1.142 338 T CB -0.154 68.775 68.868 0.101 0.000 0.866 338 T HN 0.116 nan 8.240 nan 0.000 0.444 339 L N 0.510 121.730 121.223 -0.004 0.000 2.093 339 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 339 L C 2.510 179.320 176.870 -0.099 0.000 1.085 339 L CA 1.401 56.212 54.840 -0.048 0.000 0.755 339 L CB -0.721 41.281 42.059 -0.095 0.000 0.904 339 L HN 0.321 nan 8.230 nan 0.000 0.435 340 C N -0.718 118.475 119.300 -0.178 0.000 2.436 340 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 340 C C 2.894 177.802 174.990 -0.137 0.000 1.241 340 C CA 1.038 59.939 59.018 -0.195 0.000 1.721 340 C CB -0.934 26.668 27.740 -0.230 0.000 2.043 340 C HN 0.505 nan 8.230 nan 0.000 0.472 341 R N -0.685 119.731 120.500 -0.139 0.000 2.092 341 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 341 R C 1.685 177.770 176.300 -0.359 0.000 1.119 341 R CA 1.439 57.391 56.100 -0.246 0.000 0.970 341 R CB -0.185 29.929 30.300 -0.311 0.000 0.864 341 R HN 0.701 nan 8.270 nan 0.000 0.440 342 H N -1.978 117.060 119.070 -0.052 0.000 2.595 342 H HA 0.124 4.680 4.556 -0.000 0.000 0.265 342 H C 0.994 176.290 175.328 -0.053 0.000 0.953 342 H CA 0.404 56.423 56.048 -0.048 0.000 1.197 342 H CB 0.781 30.516 29.762 -0.044 0.000 1.438 342 H HN 0.005 nan 8.280 nan 0.000 0.531 343 E N -0.867 119.346 120.200 0.022 0.000 2.571 343 E HA 0.201 4.551 4.350 -0.000 0.000 0.222 343 E C 1.127 177.703 176.600 -0.040 0.000 0.904 343 E CA 0.499 56.894 56.400 -0.009 0.000 1.157 343 E CB 0.979 30.671 29.700 -0.012 0.000 1.158 343 E HN 0.366 nan 8.360 nan 0.000 0.540 344 G N 1.387 110.150 108.800 -0.063 0.000 2.176 344 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 344 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 344 G C 0.118 174.971 174.900 -0.079 0.000 1.024 344 G CA 0.636 45.692 45.100 -0.073 0.000 0.755 344 G HN 0.232 nan 8.290 nan 0.000 0.507 345 I N 0.470 120.982 120.570 -0.097 0.000 2.436 345 I HA 0.453 4.622 4.170 -0.000 0.000 0.289 345 I C 0.383 176.392 176.117 -0.180 0.000 1.010 345 I CA -1.133 60.105 61.300 -0.104 0.000 1.098 345 I CB 1.796 39.752 38.000 -0.073 0.000 1.266 345 I HN -0.066 nan 8.210 nan 0.000 0.434 346 I N 8.113 128.571 120.570 -0.187 0.000 2.291 346 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 346 I C -2.219 173.766 176.117 -0.219 0.000 1.050 346 I CA -1.705 59.408 61.300 -0.311 0.000 1.245 346 I CB 0.872 38.747 38.000 -0.209 0.000 1.405 346 I HN 0.242 nan 8.210 nan 0.000 0.478 347 P HA 0.294 nan 4.420 nan 0.000 0.284 347 P C -0.529 176.842 177.300 0.119 0.000 1.258 347 P CA -0.420 62.643 63.100 -0.061 0.000 0.824 347 P CB 1.603 33.270 31.700 -0.054 0.000 1.038 348 A N 2.795 125.702 122.820 0.145 0.000 2.445 348 A HA 0.106 4.426 4.320 -0.000 0.000 0.242 348 A C 1.669 179.403 177.584 0.251 0.000 1.075 348 A CA -0.290 51.864 52.037 0.195 0.000 0.777 348 A CB -0.611 18.470 19.000 0.136 0.000 1.013 348 A HN 0.654 nan 8.150 nan 0.000 0.493 349 L N 0.684 122.051 121.223 0.239 0.000 2.265 349 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 349 L C 2.238 179.270 176.870 0.270 0.000 1.117 349 L CA 1.374 56.341 54.840 0.211 0.000 0.782 349 L CB -0.351 41.758 42.059 0.084 0.000 0.914 349 L HN 0.868 nan 8.230 nan 0.000 0.441 350 E N -0.272 120.045 120.200 0.195 0.000 2.015 350 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 350 E C 2.291 179.004 176.600 0.189 0.000 0.991 350 E CA 1.583 58.071 56.400 0.146 0.000 0.802 350 E CB -0.157 29.589 29.700 0.077 0.000 0.759 350 E HN 0.262 nan 8.360 nan 0.000 0.447 351 S N 0.492 116.279 115.700 0.145 0.000 2.400 351 S HA -0.155 4.315 4.470 -0.000 0.000 0.232 351 S C 2.030 176.714 174.600 0.141 0.000 1.025 351 S CA 1.107 59.376 58.200 0.115 0.000 0.993 351 S CB -0.322 62.931 63.200 0.089 0.000 0.808 351 S HN 0.108 nan 8.310 nan 0.000 0.478 352 S N 0.832 116.638 115.700 0.177 0.000 2.440 352 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 352 S C 1.472 176.117 174.600 0.075 0.000 1.010 352 S CA 1.082 59.363 58.200 0.134 0.000 0.972 352 S CB -0.329 62.977 63.200 0.177 0.000 0.774 352 S HN 0.610 nan 8.310 nan 0.000 0.501 353 H N 1.108 120.218 119.070 0.067 0.000 2.395 353 H HA 0.213 4.769 4.556 -0.000 0.000 0.299 353 H C 2.294 177.665 175.328 0.071 0.000 1.070 353 H CA 1.193 57.276 56.048 0.059 0.000 1.356 353 H CB -0.338 29.445 29.762 0.035 0.000 1.401 353 H HN 0.404 nan 8.280 nan 0.000 0.524 354 A N 0.751 123.677 122.820 0.176 0.000 1.873 354 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 354 A C 2.323 179.979 177.584 0.120 0.000 1.186 354 A CA 0.997 53.111 52.037 0.129 0.000 0.616 354 A CB -0.792 18.259 19.000 0.084 0.000 0.823 354 A HN 0.393 nan 8.150 nan 0.000 0.442 355 L N -0.487 120.791 121.223 0.090 0.000 2.012 355 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 355 L C 2.951 179.850 176.870 0.049 0.000 1.073 355 L CA 1.682 56.557 54.840 0.059 0.000 0.748 355 L CB -0.579 41.507 42.059 0.044 0.000 0.891 355 L HN 0.449 nan 8.230 nan 0.000 0.431 356 A N -1.090 121.762 122.820 0.052 0.000 1.948 356 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 356 A C 1.986 179.597 177.584 0.045 0.000 1.177 356 A CA 2.184 54.240 52.037 0.032 0.000 0.636 356 A CB -0.895 18.110 19.000 0.009 0.000 0.815 356 A HN 0.695 nan 8.150 nan 0.000 0.449 357 H N -0.686 118.395 119.070 0.019 0.000 2.403 357 H HA 0.234 4.789 4.556 -0.000 0.000 0.298 357 H C 2.157 177.488 175.328 0.004 0.000 1.059 357 H CA 1.418 57.475 56.048 0.016 0.000 1.363 357 H CB -0.160 29.618 29.762 0.025 0.000 1.410 357 H HN 0.390 nan 8.280 nan 0.000 0.528 358 A N 0.274 123.091 122.820 -0.004 0.000 1.969 358 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 358 A C 2.142 179.669 177.584 -0.096 0.000 1.169 358 A CA 1.243 53.252 52.037 -0.047 0.000 0.635 358 A CB -0.632 18.375 19.000 0.011 0.000 0.810 358 A HN 0.393 nan 8.150 nan 0.000 0.445 359 L N -0.146 121.032 121.223 -0.076 0.000 2.046 359 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 359 L C 2.333 179.139 176.870 -0.106 0.000 1.077 359 L CA 2.086 56.881 54.840 -0.075 0.000 0.747 359 L CB -0.724 41.307 42.059 -0.046 0.000 0.896 359 L HN 0.437 nan 8.230 nan 0.000 0.432 360 K N -1.254 119.053 120.400 -0.154 0.000 2.057 360 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 360 K C 2.173 178.657 176.600 -0.193 0.000 1.050 360 K CA 1.382 57.565 56.287 -0.173 0.000 0.935 360 K CB -0.073 32.293 32.500 -0.223 0.000 0.715 360 K HN 0.180 nan 8.250 nan 0.000 0.439 361 M N 0.312 119.747 119.600 -0.275 0.000 2.080 361 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 361 M C 2.349 178.582 176.300 -0.112 0.000 1.068 361 M CA 1.708 56.889 55.300 -0.198 0.000 1.109 361 M CB -0.146 32.338 32.600 -0.193 0.000 1.342 361 M HN 0.305 nan 8.290 nan 0.000 0.405 362 M N -0.302 119.237 119.600 -0.101 0.000 2.066 362 M HA -0.246 4.234 4.480 -0.000 0.000 0.259 362 M C 2.179 178.440 176.300 -0.066 0.000 1.074 362 M CA 1.881 57.137 55.300 -0.073 0.000 1.114 362 M CB -0.233 32.325 32.600 -0.071 0.000 1.306 362 M HN 0.072 nan 8.290 nan 0.000 0.411 363 R N -0.103 120.355 120.500 -0.070 0.000 2.139 363 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 363 R C 1.994 178.264 176.300 -0.050 0.000 1.145 363 R CA 1.890 57.956 56.100 -0.058 0.000 0.976 363 R CB -0.256 30.010 30.300 -0.057 0.000 0.866 363 R HN 0.574 nan 8.270 nan 0.000 0.449 364 E N -0.298 119.868 120.200 -0.056 0.000 2.216 364 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 364 E C 0.203 176.782 176.600 -0.037 0.000 0.988 364 E CA 0.705 57.078 56.400 -0.045 0.000 0.834 364 E CB 0.411 30.080 29.700 -0.051 0.000 0.772 364 E HN 0.254 nan 8.360 nan 0.000 0.479 365 Q N -0.699 119.076 119.800 -0.041 0.000 3.394 365 Q HA 0.125 4.464 4.340 -0.000 0.000 0.285 365 Q C -2.276 173.704 176.000 -0.034 0.000 0.866 365 Q CA -1.238 54.545 55.803 -0.032 0.000 0.844 365 Q CB 1.551 30.270 28.738 -0.031 0.000 1.472 365 Q HN 0.042 nan 8.270 nan 0.000 0.401 366 P HA -0.180 nan 4.420 nan 0.000 0.218 366 P C 0.701 177.983 177.300 -0.029 0.000 1.146 366 P CA 1.192 64.272 63.100 -0.034 0.000 0.813 366 P CB 0.454 32.134 31.700 -0.032 0.000 0.778 367 E N -1.138 119.048 120.200 -0.024 0.000 2.479 367 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 367 E C 0.571 177.160 176.600 -0.019 0.000 1.049 367 E CA 0.080 56.468 56.400 -0.020 0.000 0.870 367 E CB -0.349 29.341 29.700 -0.017 0.000 0.944 367 E HN 0.082 nan 8.360 nan 0.000 0.492 368 K N 1.513 121.900 120.400 -0.021 0.000 2.339 368 K HA 0.046 4.366 4.320 -0.000 0.000 0.286 368 K C -0.369 176.220 176.600 -0.019 0.000 1.050 368 K CA -0.036 56.239 56.287 -0.019 0.000 0.956 368 K CB 0.499 32.986 32.500 -0.022 0.000 0.990 368 K HN 0.032 nan 8.250 nan 0.000 0.475 369 E N 3.637 123.828 120.200 -0.014 0.000 2.257 369 E HA 0.002 4.351 4.350 -0.000 0.000 0.278 369 E C -0.911 175.682 176.600 -0.011 0.000 1.049 369 E CA 0.265 56.658 56.400 -0.011 0.000 0.876 369 E CB 0.735 30.430 29.700 -0.007 0.000 1.035 369 E HN 0.432 nan 8.360 nan 0.000 0.419 370 Q N 3.314 123.108 119.800 -0.010 0.000 2.284 370 Q HA 0.292 4.632 4.340 -0.000 0.000 0.269 370 Q C -1.631 174.371 176.000 0.003 0.000 1.026 370 Q CA -0.849 54.948 55.803 -0.010 0.000 0.831 370 Q CB 1.804 30.531 28.738 -0.019 0.000 1.322 370 Q HN 0.356 nan 8.270 nan 0.000 0.419 371 L N 4.390 125.617 121.223 0.008 0.000 2.283 371 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 371 L C -1.941 174.943 176.870 0.024 0.000 1.033 371 L CA -0.364 54.499 54.840 0.038 0.000 0.848 371 L CB 0.613 42.694 42.059 0.037 0.000 1.226 371 L HN 0.443 nan 8.230 nan 0.000 0.429 372 L N 5.374 126.626 121.223 0.048 0.000 2.331 372 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 372 L C -0.435 176.482 176.870 0.078 0.000 1.022 372 L CA -0.598 54.261 54.840 0.033 0.000 0.812 372 L CB 2.113 44.184 42.059 0.020 0.000 1.257 372 L HN 0.270 nan 8.230 nan 0.000 0.435 373 V N 3.226 123.161 119.914 0.035 0.000 2.443 373 V HA 0.506 4.626 4.120 -0.000 0.000 0.293 373 V C -0.378 175.751 176.094 0.057 0.000 1.021 373 V CA -0.736 61.601 62.300 0.062 0.000 0.848 373 V CB 2.139 33.968 31.823 0.011 0.000 0.998 373 V HN 0.427 nan 8.190 nan 0.000 0.424 374 V N 3.949 123.908 119.914 0.075 0.000 2.472 374 V HA 0.407 4.527 4.120 -0.000 0.000 0.290 374 V C 0.134 176.266 176.094 0.065 0.000 1.037 374 V CA -0.677 61.663 62.300 0.067 0.000 0.908 374 V CB 2.006 33.864 31.823 0.059 0.000 0.985 374 V HN 0.878 nan 8.190 nan 0.000 0.454 375 N N 3.960 122.691 118.700 0.051 0.000 2.415 375 N HA 0.191 4.931 4.740 -0.000 0.000 0.246 375 N C -0.690 174.834 175.510 0.024 0.000 1.078 375 N CA -0.344 52.726 53.050 0.034 0.000 0.942 375 N CB 0.794 39.279 38.487 -0.003 0.000 1.140 375 N HN 0.540 nan 8.380 nan 0.000 0.501 376 L N 3.858 125.104 121.223 0.038 0.000 2.404 376 L HA 0.171 4.511 4.340 -0.000 0.000 0.277 376 L C 1.384 178.280 176.870 0.044 0.000 1.184 376 L CA 0.208 55.071 54.840 0.040 0.000 1.013 376 L CB -0.421 41.661 42.059 0.039 0.000 1.318 376 L HN 0.650 nan 8.230 nan 0.000 0.435 377 S N 1.384 117.102 115.700 0.030 0.000 2.469 377 S HA 0.178 4.648 4.470 -0.000 0.000 0.238 377 S C 0.871 175.567 174.600 0.160 0.000 0.998 377 S CA 0.401 58.634 58.200 0.055 0.000 0.957 377 S CB -0.305 62.847 63.200 -0.080 0.000 0.764 377 S HN 0.705 nan 8.310 nan 0.000 0.514 378 G N -0.287 108.579 108.800 0.110 0.000 2.608 378 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 378 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 378 G C -1.521 173.422 174.900 0.071 0.000 1.425 378 G CA -1.230 43.930 45.100 0.100 0.000 0.787 378 G HN 0.214 nan 8.290 nan 0.000 0.484 379 R N -1.018 119.516 120.500 0.057 0.000 2.490 379 R HA 0.508 4.848 4.340 -0.000 0.000 0.278 379 R C 1.231 177.573 176.300 0.069 0.000 1.069 379 R CA 0.576 56.701 56.100 0.042 0.000 1.080 379 R CB 1.083 31.399 30.300 0.027 0.000 1.030 379 R HN 0.600 nan 8.270 nan 0.000 0.491 380 G N 1.259 110.102 108.800 0.070 0.000 3.393 380 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.255 380 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.255 380 G C 0.290 175.278 174.900 0.145 0.000 1.097 380 G CA -0.214 44.983 45.100 0.162 0.000 0.780 380 G HN 0.645 nan 8.290 nan 0.000 0.540 381 D N 1.105 121.544 120.400 0.065 0.000 2.158 381 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 381 D C 2.135 178.454 176.300 0.032 0.000 0.995 381 D CA 0.787 54.803 54.000 0.027 0.000 0.846 381 D CB 0.143 40.950 40.800 0.012 0.000 0.941 381 D HN 0.294 nan 8.370 nan 0.000 0.456 382 K N 0.656 121.098 120.400 0.070 0.000 2.113 382 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 382 K C 0.947 177.607 176.600 0.100 0.000 1.047 382 K CA 1.214 57.556 56.287 0.092 0.000 0.928 382 K CB 0.101 32.654 32.500 0.089 0.000 0.716 382 K HN 0.158 nan 8.250 nan 0.000 0.446 383 D N 0.382 120.838 120.400 0.092 0.000 2.339 383 D HA -0.021 4.619 4.640 -0.000 0.000 0.217 383 D C 1.674 177.958 176.300 -0.027 0.000 1.050 383 D CA 0.023 54.047 54.000 0.040 0.000 0.856 383 D CB 0.272 41.077 40.800 0.007 0.000 0.922 383 D HN 0.142 nan 8.370 nan 0.000 0.518 384 I N 0.589 121.127 120.570 -0.053 0.000 2.194 384 I HA -0.259 3.911 4.170 -0.000 0.000 0.246 384 I C 2.096 178.100 176.117 -0.190 0.000 1.093 384 I CA 1.228 62.425 61.300 -0.171 0.000 1.355 384 I CB -1.159 36.610 38.000 -0.384 0.000 1.046 384 I HN -0.003 nan 8.210 nan 0.000 0.413 385 F N 0.974 120.973 119.950 0.081 0.000 2.206 385 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 385 F C 2.672 178.522 175.800 0.084 0.000 1.090 385 F CA 1.299 59.374 58.000 0.124 0.000 1.323 385 F CB -0.975 38.079 39.000 0.090 0.000 1.028 385 F HN -0.020 nan 8.300 nan 0.000 0.492 386 T N 0.115 114.777 114.554 0.180 0.000 2.708 386 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 386 T C 2.173 176.874 174.700 0.002 0.000 1.037 386 T CA 1.793 63.934 62.100 0.069 0.000 1.146 386 T CB -0.608 68.270 68.868 0.016 0.000 0.865 386 T HN 0.273 nan 8.240 nan 0.000 0.435 387 V N 0.145 120.005 119.914 -0.090 0.000 3.380 387 V HA 0.015 4.135 4.120 -0.000 0.000 0.268 387 V C 2.048 178.160 176.094 0.029 0.000 1.168 387 V CA 1.508 63.723 62.300 -0.142 0.000 1.156 387 V CB -0.834 30.725 31.823 -0.440 0.000 0.785 387 V HN 0.449 nan 8.190 nan 0.000 0.487 388 H N 1.393 120.451 119.070 -0.020 0.000 2.355 388 H HA 0.153 4.709 4.556 -0.000 0.000 0.303 388 H C 0.945 176.297 175.328 0.040 0.000 1.061 388 H CA 1.363 57.426 56.048 0.026 0.000 1.368 388 H CB -0.199 29.608 29.762 0.074 0.000 1.412 388 H HN 0.530 nan 8.280 nan 0.000 0.523 389 D N 0.000 120.346 120.400 -0.090 0.000 6.856 389 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 389 D CA 0.000 53.901 54.000 -0.165 0.000 0.868 389 D CB 0.000 40.736 40.800 -0.108 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683