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 3o1w_1_B DATA FIRST_RESID 2 DATA SEQUENCE VRLGPKKPPA RKGSMADVPA NLMEQIHGLE TLFTVSSEKM RSIVKHFISE DATA SEQUENCE LDKGLSKKGG NIPMIPGWVV EYPTGKETGD FLALDLGGTN LRVVLVKLGG DATA SEQUENCE NHDFDTTQNK YRLPDHLRTG TSEQLWSFIA KCLKEFVDEW YPDGVSEPLP DATA SEQUENCE LGFTFSYPAS QKKINSGVLQ RWTKGFDIEG VEGHDVVPML QEQIEKLNIP DATA SEQUENCE INVVALINDT TGTLVASLYT DPQTKMGIII GTGVNGAYYD VVSGIEKLEG DATA SEQUENCE LLPEDIGPDS PMAINCEYGS FDNEHLVLPR TKYDVIIDEE SPRPGQQAFE DATA SEQUENCE KMTSGYYLGE IMRLVLLDLY DSGFIFKDQD ISKLKEAYVM DTSYPSKIED DATA SEQUENCE DPFENLEDTD DLFKTNLNIE TTVVERKLIR KLAELVGTRA ARLTVCGVSA DATA SEQUENCE ICDKRGYKTA HIAADGSVFN RYPGYKEKAA QALKDIYNWD VEKMEDHPIQ DATA SEQUENCE LVAAEDGSGV GAAIIACLTQ KRLAAGKSVG IKGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.105 176.094 0.018 0.000 1.182 2 V CA 0.000 62.307 62.300 0.012 0.000 1.235 2 V CB 0.000 31.828 31.823 0.008 0.000 1.184 3 R N 2.363 122.878 120.500 0.025 0.000 3.923 3 R HA -0.244 4.096 4.340 -0.000 0.000 0.400 3 R C 0.680 177.011 176.300 0.053 0.000 0.241 3 R CA 1.865 57.991 56.100 0.043 0.000 1.284 3 R CB -1.000 29.324 30.300 0.040 0.000 1.006 3 R HN 0.638 nan 8.270 nan 0.000 0.559 4 L N 1.549 122.803 121.223 0.052 0.000 2.629 4 L HA 0.259 4.599 4.340 -0.000 0.000 0.230 4 L C 1.159 178.036 176.870 0.011 0.000 1.151 4 L CA 0.365 55.228 54.840 0.038 0.000 0.924 4 L CB -0.388 41.679 42.059 0.014 0.000 1.137 4 L HN 0.872 nan 8.230 nan 0.000 0.457 5 G N 1.789 110.595 108.800 0.010 0.000 2.860 5 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.553 5 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.553 5 G C -1.707 173.190 174.900 -0.006 0.000 1.439 5 G CA -0.240 44.861 45.100 0.001 0.000 0.879 5 G HN 0.202 nan 8.290 nan 0.000 0.545 6 P HA 0.089 nan 4.420 nan 0.000 0.235 6 P C 0.620 177.909 177.300 -0.018 0.000 1.177 6 P CA 0.804 63.897 63.100 -0.012 0.000 0.785 6 P CB 0.273 31.968 31.700 -0.009 0.000 0.885 7 K N 0.995 121.383 120.400 -0.020 0.000 2.098 7 K HA 0.226 4.546 4.320 -0.000 0.000 0.257 7 K C 0.511 177.090 176.600 -0.035 0.000 0.999 7 K CA -0.715 55.558 56.287 -0.024 0.000 0.924 7 K CB 1.055 33.543 32.500 -0.021 0.000 1.028 7 K HN -0.155 nan 8.250 nan 0.000 0.466 8 K N 2.967 123.344 120.400 -0.039 0.000 2.447 8 K HA 0.072 4.392 4.320 -0.000 0.000 0.281 8 K C -2.211 174.353 176.600 -0.059 0.000 1.031 8 K CA -1.198 55.058 56.287 -0.051 0.000 1.019 8 K CB 0.248 32.719 32.500 -0.048 0.000 0.918 8 K HN 0.216 nan 8.250 nan 0.000 0.476 9 P HA 0.130 nan 4.420 nan 0.000 0.272 9 P C -2.451 174.799 177.300 -0.083 0.000 1.223 9 P CA -1.001 62.043 63.100 -0.095 0.000 0.784 9 P CB -0.012 31.593 31.700 -0.159 0.000 0.923 10 P HA 0.102 nan 4.420 nan 0.000 0.270 10 P C -0.612 176.648 177.300 -0.067 0.000 1.223 10 P CA -0.221 62.847 63.100 -0.054 0.000 0.785 10 P CB 0.270 31.947 31.700 -0.038 0.000 0.923 11 A N 2.626 125.417 122.820 -0.049 0.000 2.498 11 A HA 0.187 4.507 4.320 -0.000 0.000 0.239 11 A C 0.861 178.417 177.584 -0.046 0.000 1.068 11 A CA -0.418 51.590 52.037 -0.049 0.000 0.766 11 A CB -0.226 18.757 19.000 -0.029 0.000 1.003 11 A HN 0.647 nan 8.150 nan 0.000 0.497 12 R N 1.839 122.307 120.500 -0.054 0.000 2.756 12 R HA 0.099 4.439 4.340 -0.000 0.000 0.264 12 R C 0.049 176.341 176.300 -0.013 0.000 1.026 12 R CA -0.312 55.767 56.100 -0.034 0.000 1.121 12 R CB 0.357 30.639 30.300 -0.030 0.000 0.999 12 R HN 0.534 nan 8.270 nan 0.000 0.449 13 K N 1.681 122.080 120.400 -0.002 0.000 2.057 13 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 13 K C 1.105 177.709 176.600 0.006 0.000 1.049 13 K CA 1.537 57.826 56.287 0.004 0.000 0.931 13 K CB -0.908 31.597 32.500 0.009 0.000 0.714 13 K HN 1.035 nan 8.250 nan 0.000 0.440 14 G N 1.857 110.662 108.800 0.008 0.000 2.298 14 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.287 14 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.287 14 G C 0.062 174.966 174.900 0.007 0.000 1.075 14 G CA 0.586 45.690 45.100 0.006 0.000 0.960 14 G HN 0.348 nan 8.290 nan 0.000 0.502 15 S N -0.489 115.217 115.700 0.009 0.000 2.546 15 S HA 0.369 4.838 4.470 -0.000 0.000 0.290 15 S C 1.584 176.185 174.600 0.003 0.000 1.290 15 S CA 0.188 58.393 58.200 0.008 0.000 1.069 15 S CB 0.119 63.325 63.200 0.010 0.000 0.846 15 S HN 0.321 nan 8.310 nan 0.000 0.495 16 M N 4.667 124.268 119.600 0.001 0.000 2.475 16 M HA 0.220 4.700 4.480 -0.000 0.000 0.261 16 M C 1.652 177.950 176.300 -0.004 0.000 1.177 16 M CA -0.018 55.276 55.300 -0.009 0.000 0.979 16 M CB -1.109 31.482 32.600 -0.015 0.000 1.482 16 M HN 0.782 nan 8.290 nan 0.000 0.484 17 A N 1.293 124.115 122.820 0.003 0.000 2.015 17 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 17 A C 1.575 179.161 177.584 0.004 0.000 1.163 17 A CA 1.813 53.854 52.037 0.006 0.000 0.646 17 A CB -0.426 18.579 19.000 0.009 0.000 0.806 17 A HN 0.561 nan 8.150 nan 0.000 0.448 18 D N -0.762 119.638 120.400 0.000 0.000 2.349 18 D HA 0.102 4.742 4.640 -0.000 0.000 0.214 18 D C 0.077 176.375 176.300 -0.005 0.000 1.063 18 D CA -0.074 53.926 54.000 -0.000 0.000 0.847 18 D CB -0.553 40.248 40.800 0.002 0.000 0.933 18 D HN 0.110 nan 8.370 nan 0.000 0.513 19 V N 2.964 122.870 119.914 -0.012 0.000 2.508 19 V HA 0.203 4.322 4.120 -0.000 0.000 0.281 19 V C -1.822 174.262 176.094 -0.016 0.000 1.041 19 V CA -1.200 61.086 62.300 -0.023 0.000 1.016 19 V CB 0.754 32.548 31.823 -0.048 0.000 0.984 19 V HN 0.101 nan 8.190 nan 0.000 0.478 20 P HA 0.147 nan 4.420 nan 0.000 0.269 20 P C 0.638 177.938 177.300 -0.000 0.000 1.209 20 P CA -0.148 62.953 63.100 0.003 0.000 0.776 20 P CB 0.903 32.612 31.700 0.014 0.000 0.876 21 A N 3.431 126.258 122.820 0.012 0.000 1.948 21 A HA -0.249 4.070 4.320 -0.000 0.000 0.220 21 A C 1.909 179.503 177.584 0.016 0.000 1.177 21 A CA 2.025 54.072 52.037 0.017 0.000 0.636 21 A CB -1.306 17.710 19.000 0.028 0.000 0.815 21 A HN 0.748 nan 8.150 nan 0.000 0.449 22 N N 0.561 119.285 118.700 0.040 0.000 2.223 22 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 22 N C 1.563 177.068 175.510 -0.007 0.000 1.016 22 N CA 1.744 54.839 53.050 0.075 0.000 0.863 22 N CB -0.688 37.904 38.487 0.175 0.000 0.983 22 N HN 0.518 nan 8.380 nan 0.000 0.429 23 L N -0.483 120.722 121.223 -0.029 0.000 2.131 23 L HA 0.057 4.397 4.340 -0.000 0.000 0.206 23 L C 2.473 179.236 176.870 -0.178 0.000 1.087 23 L CA 0.546 55.314 54.840 -0.119 0.000 0.767 23 L CB -0.303 41.710 42.059 -0.077 0.000 0.917 23 L HN 0.055 nan 8.230 nan 0.000 0.441 24 M N -0.171 119.341 119.600 -0.146 0.000 2.108 24 M HA -0.259 4.220 4.480 -0.000 0.000 0.261 24 M C 2.129 178.267 176.300 -0.270 0.000 1.066 24 M CA 1.628 56.780 55.300 -0.245 0.000 1.107 24 M CB -1.023 31.488 32.600 -0.148 0.000 1.356 24 M HN 0.286 nan 8.290 nan 0.000 0.406 25 E N -0.180 119.965 120.200 -0.091 0.000 2.085 25 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 25 E C 1.959 178.492 176.600 -0.111 0.000 0.994 25 E CA 1.250 57.636 56.400 -0.023 0.000 0.801 25 E CB 0.184 29.879 29.700 -0.008 0.000 0.743 25 E HN 0.435 nan 8.360 nan 0.000 0.453 26 Q N 0.213 119.860 119.800 -0.255 0.000 2.124 26 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 26 Q C 2.378 178.258 176.000 -0.200 0.000 0.977 26 Q CA 1.072 56.684 55.803 -0.318 0.000 0.850 26 Q CB -0.256 28.126 28.738 -0.593 0.000 0.901 26 Q HN 0.479 nan 8.270 nan 0.000 0.429 27 I N 0.456 120.889 120.570 -0.228 0.000 2.226 27 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 27 I C 2.199 178.250 176.117 -0.109 0.000 1.100 27 I CA 1.106 62.288 61.300 -0.196 0.000 1.374 27 I CB -0.371 37.459 38.000 -0.283 0.000 1.057 27 I HN 0.240 nan 8.210 nan 0.000 0.413 28 H N 0.437 119.484 119.070 -0.038 0.000 2.421 28 H HA -0.053 4.503 4.556 -0.000 0.000 0.298 28 H C 2.323 177.645 175.328 -0.010 0.000 1.087 28 H CA 1.320 57.357 56.048 -0.019 0.000 1.330 28 H CB -0.717 29.031 29.762 -0.023 0.000 1.388 28 H HN 0.367 nan 8.280 nan 0.000 0.526 29 G N 0.760 109.605 108.800 0.076 0.000 2.418 29 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 29 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 29 G C 1.920 176.864 174.900 0.073 0.000 1.158 29 G CA 0.432 45.559 45.100 0.044 0.000 0.771 29 G HN 0.293 nan 8.290 nan 0.000 0.545 30 L N 0.107 121.383 121.223 0.089 0.000 2.083 30 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 30 L C 2.887 179.904 176.870 0.246 0.000 1.083 30 L CA 1.217 56.182 54.840 0.208 0.000 0.752 30 L CB -0.404 41.736 42.059 0.135 0.000 0.899 30 L HN 0.309 nan 8.230 nan 0.000 0.433 31 E N -0.402 119.889 120.200 0.153 0.000 2.077 31 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 31 E C 2.164 178.832 176.600 0.113 0.000 0.989 31 E CA 1.864 58.351 56.400 0.145 0.000 0.800 31 E CB -0.147 29.634 29.700 0.134 0.000 0.746 31 E HN 0.569 nan 8.360 nan 0.000 0.452 32 T N -0.477 114.122 114.554 0.076 0.000 2.867 32 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 32 T C 1.939 176.628 174.700 -0.018 0.000 1.057 32 T CA 0.624 62.739 62.100 0.026 0.000 1.136 32 T CB -0.216 68.657 68.868 0.008 0.000 0.874 32 T HN 0.051 nan 8.240 nan 0.000 0.466 33 L N -1.417 119.783 121.223 -0.038 0.000 2.109 33 L HA 0.201 4.541 4.340 -0.000 0.000 0.207 33 L C 2.082 178.731 176.870 -0.368 0.000 1.086 33 L CA 1.186 55.882 54.840 -0.240 0.000 0.760 33 L CB -0.303 41.536 42.059 -0.366 0.000 0.910 33 L HN 0.236 nan 8.230 nan 0.000 0.437 34 F N -1.226 118.748 119.950 0.039 0.000 2.720 34 F HA 0.109 4.636 4.527 0.000 0.000 0.301 34 F C 1.235 177.052 175.800 0.029 0.000 1.103 34 F CA -0.172 57.850 58.000 0.037 0.000 1.291 34 F CB 0.012 39.031 39.000 0.033 0.000 1.086 34 F HN -0.209 nan 8.300 nan 0.000 0.592 35 T N 1.995 116.643 114.554 0.157 0.000 2.901 35 T HA 0.339 4.689 4.350 -0.000 0.000 0.301 35 T C -0.035 174.704 174.700 0.066 0.000 1.012 35 T CA -0.038 62.124 62.100 0.104 0.000 1.135 35 T CB 1.321 70.233 68.868 0.073 0.000 0.936 35 T HN -0.295 nan 8.240 nan 0.000 0.539 36 V N 4.377 124.328 119.914 0.061 0.000 2.347 36 V HA 0.339 4.459 4.120 -0.000 0.000 0.280 36 V C 0.703 176.809 176.094 0.019 0.000 1.021 36 V CA -0.993 61.331 62.300 0.040 0.000 0.847 36 V CB 1.059 32.914 31.823 0.054 0.000 0.990 36 V HN 1.096 nan 8.190 nan 0.000 0.444 37 S N 3.669 119.373 115.700 0.006 0.000 2.589 37 S HA 0.138 4.607 4.470 -0.000 0.000 0.265 37 S C 1.343 175.928 174.600 -0.025 0.000 1.342 37 S CA 0.107 58.301 58.200 -0.010 0.000 1.005 37 S CB 1.110 64.301 63.200 -0.015 0.000 0.909 37 S HN 0.624 nan 8.310 nan 0.000 0.555 38 S N 0.813 116.488 115.700 -0.041 0.000 2.370 38 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 38 S C 1.802 176.353 174.600 -0.080 0.000 1.033 38 S CA 1.569 59.725 58.200 -0.073 0.000 1.011 38 S CB -0.648 62.501 63.200 -0.085 0.000 0.852 38 S HN 0.885 nan 8.310 nan 0.000 0.457 39 E N 1.768 121.932 120.200 -0.060 0.000 2.072 39 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 39 E C 1.897 178.471 176.600 -0.043 0.000 0.985 39 E CA 1.197 57.563 56.400 -0.057 0.000 0.801 39 E CB -0.243 29.430 29.700 -0.044 0.000 0.750 39 E HN 0.242 nan 8.360 nan 0.000 0.452 40 K N 0.116 120.500 120.400 -0.028 0.000 2.074 40 K HA -0.114 4.205 4.320 -0.000 0.000 0.209 40 K C 2.012 178.612 176.600 -0.000 0.000 1.048 40 K CA 1.894 58.175 56.287 -0.009 0.000 0.926 40 K CB -0.325 32.175 32.500 0.000 0.000 0.713 40 K HN 0.222 nan 8.250 nan 0.000 0.444 41 M N -0.111 119.478 119.600 -0.018 0.000 2.086 41 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 41 M C 2.245 178.517 176.300 -0.047 0.000 1.067 41 M CA 1.763 57.051 55.300 -0.019 0.000 1.116 41 M CB -0.323 32.243 32.600 -0.056 0.000 1.348 41 M HN 0.110 nan 8.290 nan 0.000 0.407 42 R N 0.197 120.643 120.500 -0.091 0.000 2.096 42 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 42 R C 2.522 178.795 176.300 -0.044 0.000 1.139 42 R CA 2.062 58.097 56.100 -0.109 0.000 0.952 42 R CB -0.705 29.520 30.300 -0.125 0.000 0.854 42 R HN 0.503 nan 8.270 nan 0.000 0.436 43 S N 0.601 116.292 115.700 -0.016 0.000 2.383 43 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 43 S C 2.040 176.684 174.600 0.073 0.000 1.026 43 S CA 0.886 59.096 58.200 0.016 0.000 0.981 43 S CB -0.324 62.878 63.200 0.004 0.000 0.818 43 S HN 0.237 nan 8.310 nan 0.000 0.472 44 I N 1.191 121.818 120.570 0.095 0.000 2.252 44 I HA -0.102 4.067 4.170 -0.000 0.000 0.245 44 I C 2.516 178.754 176.117 0.201 0.000 1.102 44 I CA 0.916 62.337 61.300 0.201 0.000 1.385 44 I CB -0.405 37.727 38.000 0.220 0.000 1.064 44 I HN 0.212 nan 8.210 nan 0.000 0.414 45 V N 1.146 121.105 119.914 0.075 0.000 2.343 45 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 45 V C 2.555 178.663 176.094 0.023 0.000 1.051 45 V CA 2.023 64.319 62.300 -0.006 0.000 1.036 45 V CB -0.668 31.095 31.823 -0.100 0.000 0.654 45 V HN 0.435 nan 8.190 nan 0.000 0.451 46 K N -0.444 119.981 120.400 0.042 0.000 2.032 46 K HA -0.298 4.022 4.320 -0.000 0.000 0.209 46 K C 2.253 178.921 176.600 0.112 0.000 1.048 46 K CA 2.288 58.605 56.287 0.051 0.000 0.927 46 K CB -0.316 32.213 32.500 0.049 0.000 0.712 46 K HN 0.600 nan 8.250 nan 0.000 0.441 47 H N -0.362 118.757 119.070 0.082 0.000 2.353 47 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 47 H C 1.755 177.184 175.328 0.170 0.000 1.090 47 H CA 2.069 58.199 56.048 0.135 0.000 1.327 47 H CB -0.426 29.439 29.762 0.171 0.000 1.383 47 H HN 0.290 nan 8.280 nan 0.000 0.508 48 F N -0.044 119.805 119.950 -0.168 0.000 2.126 48 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 48 F C 2.237 177.780 175.800 -0.428 0.000 1.096 48 F CA 1.083 58.677 58.000 -0.675 0.000 1.255 48 F CB -0.068 38.388 39.000 -0.907 0.000 0.997 48 F HN 0.158 nan 8.300 nan 0.000 0.479 49 I N -1.049 119.508 120.570 -0.022 0.000 2.226 49 I HA -0.340 3.829 4.170 -0.000 0.000 0.245 49 I C 2.643 178.733 176.117 -0.046 0.000 1.100 49 I CA 1.376 62.638 61.300 -0.064 0.000 1.374 49 I CB -0.636 37.322 38.000 -0.070 0.000 1.057 49 I HN 0.092 nan 8.210 nan 0.000 0.413 50 S N 0.269 115.939 115.700 -0.050 0.000 2.370 50 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 50 S C 1.971 176.521 174.600 -0.083 0.000 1.033 50 S CA 1.473 59.640 58.200 -0.054 0.000 1.011 50 S CB -0.160 63.022 63.200 -0.029 0.000 0.852 50 S HN 0.356 nan 8.310 nan 0.000 0.457 51 E N 0.819 120.930 120.200 -0.148 0.000 2.158 51 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 51 E C 2.130 178.726 176.600 -0.007 0.000 0.982 51 E CA 0.402 56.741 56.400 -0.101 0.000 0.823 51 E CB -0.348 29.288 29.700 -0.106 0.000 0.766 51 E HN 0.519 nan 8.360 nan 0.000 0.468 52 L N 1.194 122.431 121.223 0.023 0.000 1.989 52 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 52 L C 2.131 179.028 176.870 0.045 0.000 1.071 52 L CA 1.323 56.202 54.840 0.064 0.000 0.749 52 L CB -0.442 41.635 42.059 0.030 0.000 0.890 52 L HN 0.003 nan 8.230 nan 0.000 0.431 53 D N 0.046 120.455 120.400 0.015 0.000 2.104 53 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 53 D C 2.121 178.429 176.300 0.013 0.000 0.994 53 D CA 1.300 55.308 54.000 0.014 0.000 0.830 53 D CB -0.091 40.709 40.800 -0.000 0.000 0.959 53 D HN 0.211 nan 8.370 nan 0.000 0.452 54 K N 0.332 120.734 120.400 0.005 0.000 2.057 54 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 54 K C 2.067 178.676 176.600 0.014 0.000 1.049 54 K CA 1.499 57.789 56.287 0.005 0.000 0.931 54 K CB -0.316 32.182 32.500 -0.004 0.000 0.714 54 K HN 0.124 nan 8.250 nan 0.000 0.440 55 G N 0.769 109.584 108.800 0.024 0.000 2.470 55 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 55 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 55 G C 1.292 176.205 174.900 0.022 0.000 1.121 55 G CA 0.434 45.553 45.100 0.031 0.000 0.766 55 G HN 0.239 nan 8.290 nan 0.000 0.553 56 L N 1.397 122.633 121.223 0.022 0.000 2.558 56 L HA 0.164 4.504 4.340 -0.000 0.000 0.225 56 L C 1.739 178.611 176.870 0.003 0.000 1.128 56 L CA -0.039 54.805 54.840 0.007 0.000 0.868 56 L CB -0.063 42.005 42.059 0.014 0.000 1.006 56 L HN 0.268 nan 8.230 nan 0.000 0.454 57 S N -0.925 114.780 115.700 0.008 0.000 2.614 57 S HA 0.134 4.604 4.470 -0.000 0.000 0.265 57 S C 1.043 175.648 174.600 0.008 0.000 1.303 57 S CA -0.626 57.578 58.200 0.007 0.000 1.000 57 S CB 1.268 64.472 63.200 0.008 0.000 0.935 57 S HN 0.083 nan 8.310 nan 0.000 0.551 58 K N 0.846 121.251 120.400 0.008 0.000 2.103 58 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 58 K C 2.079 178.685 176.600 0.009 0.000 1.048 58 K CA 1.553 57.846 56.287 0.010 0.000 0.930 58 K CB -0.222 32.284 32.500 0.010 0.000 0.716 58 K HN 0.570 nan 8.250 nan 0.000 0.444 59 K N -0.030 120.374 120.400 0.008 0.000 2.217 59 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 59 K C 0.803 177.407 176.600 0.008 0.000 1.051 59 K CA 0.538 56.829 56.287 0.007 0.000 0.952 59 K CB 0.063 32.566 32.500 0.006 0.000 0.736 59 K HN 0.340 nan 8.250 nan 0.000 0.453 60 G N -0.221 108.584 108.800 0.009 0.000 2.828 60 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.463 60 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.463 60 G C -0.082 174.824 174.900 0.010 0.000 1.394 60 G CA -0.682 44.424 45.100 0.011 0.000 0.862 60 G HN 0.527 nan 8.290 nan 0.000 0.540 61 G N -1.875 106.932 108.800 0.012 0.000 2.682 61 G HA2 0.594 4.554 3.960 -0.000 0.000 0.303 61 G HA3 0.594 4.554 3.960 -0.000 0.000 0.303 61 G C 0.527 175.435 174.900 0.013 0.000 1.341 61 G CA 0.598 45.703 45.100 0.009 0.000 0.784 61 G HN 0.793 nan 8.290 nan 0.000 0.497 62 N N -0.676 118.027 118.700 0.006 0.000 2.272 62 N HA -0.052 4.688 4.740 -0.000 0.000 0.185 62 N C 0.929 176.467 175.510 0.047 0.000 1.014 62 N CA 0.799 53.856 53.050 0.011 0.000 0.870 62 N CB -0.080 38.393 38.487 -0.023 0.000 0.975 62 N HN 0.419 nan 8.380 nan 0.000 0.433 63 I N 1.787 122.398 120.570 0.067 0.000 2.352 63 I HA 0.089 4.259 4.170 -0.000 0.000 0.290 63 I C -1.379 174.786 176.117 0.081 0.000 1.036 63 I CA -1.687 59.679 61.300 0.110 0.000 1.336 63 I CB 1.587 39.674 38.000 0.144 0.000 1.407 63 I HN -0.205 nan 8.210 nan 0.000 0.497 64 P HA -0.103 nan 4.420 nan 0.000 0.216 64 P C 0.397 177.715 177.300 0.031 0.000 1.150 64 P CA 0.994 64.121 63.100 0.045 0.000 0.837 64 P CB 0.092 31.815 31.700 0.038 0.000 0.786 65 M N -2.090 117.535 119.600 0.042 0.000 2.573 65 M HA -0.176 4.304 4.480 -0.000 0.000 0.184 65 M C -0.600 175.674 176.300 -0.044 0.000 0.953 65 M CA 0.681 55.994 55.300 0.022 0.000 0.592 65 M CB -2.637 29.988 32.600 0.043 0.000 1.151 65 M HN 0.036 nan 8.290 nan 0.000 0.850 66 I N 2.146 122.677 120.570 -0.065 0.000 2.416 66 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 66 I C -1.629 174.365 176.117 -0.203 0.000 1.051 66 I CA -1.720 59.525 61.300 -0.093 0.000 1.375 66 I CB 1.036 39.002 38.000 -0.055 0.000 1.407 66 I HN 0.116 nan 8.210 nan 0.000 0.516 67 P HA 0.056 nan 4.420 nan 0.000 0.271 67 P C 0.677 177.601 177.300 -0.626 0.000 1.220 67 P CA 0.098 62.845 63.100 -0.589 0.000 0.768 67 P CB 0.879 32.030 31.700 -0.916 0.000 0.848 68 G N 1.626 110.111 108.800 -0.524 0.000 3.088 68 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 68 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 68 G C -0.264 174.561 174.900 -0.126 0.000 1.159 68 G CA -0.305 44.633 45.100 -0.271 0.000 0.760 68 G HN 0.638 nan 8.290 nan 0.000 0.550 69 W N -1.302 119.952 121.300 -0.077 0.000 3.750 69 W HA -0.195 4.465 4.660 -0.000 0.000 0.329 69 W C -0.355 176.137 176.519 -0.045 0.000 1.247 69 W CA -0.375 56.938 57.345 -0.054 0.000 0.698 69 W CB -2.175 27.257 29.460 -0.046 0.000 2.324 69 W HN 0.047 nan 8.180 nan 0.000 1.357 70 V N 1.645 121.581 119.914 0.038 0.000 2.313 70 V HA 0.344 4.464 4.120 -0.000 0.000 0.278 70 V C 0.720 176.865 176.094 0.084 0.000 1.017 70 V CA -0.107 62.230 62.300 0.061 0.000 0.823 70 V CB 1.245 33.075 31.823 0.013 0.000 1.010 70 V HN 0.052 nan 8.190 nan 0.000 0.443 71 V N 1.698 121.657 119.914 0.075 0.000 3.085 71 V HA 0.508 4.628 4.120 -0.000 0.000 0.345 71 V C 0.214 176.258 176.094 -0.084 0.000 1.397 71 V CA -0.032 62.277 62.300 0.015 0.000 1.165 71 V CB -0.530 31.315 31.823 0.036 0.000 1.153 71 V HN 0.905 nan 8.190 nan 0.000 0.495 72 E N -0.527 119.623 120.200 -0.083 0.000 2.433 72 E HA 0.512 4.862 4.350 -0.000 0.000 0.278 72 E C -1.897 174.531 176.600 -0.287 0.000 0.976 72 E CA -1.091 55.152 56.400 -0.261 0.000 0.793 72 E CB 1.417 31.058 29.700 -0.098 0.000 1.311 72 E HN 0.154 nan 8.360 nan 0.000 0.460 73 Y N 0.786 120.974 120.300 -0.186 0.000 2.308 73 Y HA 0.326 4.876 4.550 -0.000 0.000 0.329 73 Y C -1.933 173.948 175.900 -0.031 0.000 1.111 73 Y CA -2.560 55.406 58.100 -0.224 0.000 1.179 73 Y CB 0.458 38.733 38.460 -0.307 0.000 1.201 73 Y HN 0.302 nan 8.280 nan 0.000 0.483 74 P HA 0.018 nan 4.420 nan 0.000 0.271 74 P C 0.479 177.870 177.300 0.151 0.000 1.216 74 P CA -0.028 63.195 63.100 0.205 0.000 0.776 74 P CB 1.321 33.201 31.700 0.300 0.000 0.881 75 T N -1.768 112.842 114.554 0.094 0.000 3.051 75 T HA 0.228 4.578 4.350 -0.000 0.000 0.255 75 T C 1.406 176.017 174.700 -0.147 0.000 1.085 75 T CA 0.815 62.919 62.100 0.007 0.000 1.109 75 T CB -0.738 68.128 68.868 -0.004 0.000 0.921 75 T HN 0.638 nan 8.240 nan 0.000 0.488 76 G N 1.687 110.313 108.800 -0.291 0.000 2.176 76 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 76 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 76 G C 0.864 175.380 174.900 -0.641 0.000 0.979 76 G CA 0.322 44.838 45.100 -0.975 0.000 0.641 76 G HN 0.495 nan 8.290 nan 0.000 0.530 77 K N 0.528 120.784 120.400 -0.240 0.000 2.358 77 K HA 0.261 4.581 4.320 -0.000 0.000 0.197 77 K C 0.700 177.336 176.600 0.061 0.000 1.025 77 K CA 0.089 56.316 56.287 -0.100 0.000 1.104 77 K CB 0.454 32.905 32.500 -0.081 0.000 0.855 77 K HN 0.551 nan 8.250 nan 0.000 0.531 78 E N 1.651 121.956 120.200 0.175 0.000 2.413 78 E HA 0.042 4.391 4.350 -0.000 0.000 0.263 78 E C 0.321 177.072 176.600 0.252 0.000 1.015 78 E CA 0.312 56.837 56.400 0.208 0.000 0.916 78 E CB 0.544 30.363 29.700 0.199 0.000 0.947 78 E HN 0.191 nan 8.360 nan 0.000 0.440 79 T N -0.760 113.935 114.554 0.235 0.000 2.901 79 T HA 0.864 5.214 4.350 -0.000 0.000 0.293 79 T C 0.255 175.166 174.700 0.351 0.000 1.084 79 T CA -0.397 61.853 62.100 0.251 0.000 1.008 79 T CB 1.985 70.951 68.868 0.164 0.000 1.170 79 T HN 0.788 nan 8.240 nan 0.000 0.509 80 G N 0.659 109.614 108.800 0.259 0.000 2.354 80 G HA2 0.305 4.265 3.960 -0.000 0.000 0.582 80 G HA3 0.305 4.265 3.960 -0.000 0.000 0.582 80 G C -2.243 172.526 174.900 -0.218 0.000 1.316 80 G CA -0.893 44.221 45.100 0.023 0.000 0.995 80 G HN 0.858 nan 8.290 nan 0.000 0.573 81 D N 0.081 120.089 120.400 -0.654 0.000 2.256 81 D HA 0.738 5.377 4.640 -0.000 0.000 0.240 81 D C -0.596 175.101 176.300 -1.006 0.000 1.062 81 D CA 0.263 53.975 54.000 -0.479 0.000 0.832 81 D CB 1.146 41.855 40.800 -0.152 0.000 1.135 81 D HN 0.290 nan 8.370 nan 0.000 0.484 82 F N 0.665 120.644 119.950 0.047 0.000 2.588 82 F HA 0.483 5.010 4.527 -0.000 0.000 0.310 82 F C -0.117 175.695 175.800 0.020 0.000 1.082 82 F CA -0.948 57.060 58.000 0.014 0.000 0.929 82 F CB 1.399 40.384 39.000 -0.025 0.000 1.254 82 F HN -0.027 nan 8.300 nan 0.000 0.455 83 L N 2.001 123.323 121.223 0.165 0.000 2.334 83 L HA 0.907 5.246 4.340 -0.000 0.000 0.272 83 L C -0.398 176.506 176.870 0.057 0.000 1.020 83 L CA -0.979 53.909 54.840 0.080 0.000 0.812 83 L CB 1.863 43.945 42.059 0.039 0.000 1.264 83 L HN 0.784 nan 8.230 nan 0.000 0.439 84 A N 2.476 125.298 122.820 0.003 0.000 2.386 84 A HA 0.760 5.080 4.320 -0.000 0.000 0.311 84 A C -1.495 176.083 177.584 -0.009 0.000 1.068 84 A CA -0.452 51.594 52.037 0.016 0.000 0.743 84 A CB 1.722 20.729 19.000 0.011 0.000 1.258 84 A HN 0.510 nan 8.150 nan 0.000 0.429 85 L N 1.764 123.018 121.223 0.051 0.000 2.325 85 L HA 0.686 5.026 4.340 -0.000 0.000 0.281 85 L C -1.167 175.851 176.870 0.247 0.000 1.004 85 L CA -0.158 54.716 54.840 0.056 0.000 0.823 85 L CB 1.644 43.623 42.059 -0.132 0.000 1.236 85 L HN 0.655 nan 8.230 nan 0.000 0.415 86 D N 4.676 125.207 120.400 0.218 0.000 2.453 86 D HA 0.295 4.935 4.640 -0.000 0.000 0.238 86 D C -1.438 175.056 176.300 0.322 0.000 1.088 86 D CA -0.246 53.915 54.000 0.269 0.000 0.854 86 D CB 1.126 42.021 40.800 0.159 0.000 1.076 86 D HN 0.478 nan 8.370 nan 0.000 0.533 87 L N 4.428 125.938 121.223 0.478 0.000 2.262 87 L HA 0.755 5.095 4.340 -0.000 0.000 0.288 87 L C 0.335 177.483 176.870 0.462 0.000 1.035 87 L CA -0.080 55.068 54.840 0.513 0.000 0.820 87 L CB 1.054 43.564 42.059 0.752 0.000 1.204 87 L HN 0.431 nan 8.230 nan 0.000 0.424 88 G N 2.458 111.479 108.800 0.369 0.000 2.642 88 G HA2 0.448 4.408 3.960 -0.000 0.000 0.291 88 G HA3 0.448 4.408 3.960 -0.000 0.000 0.291 88 G C 0.597 175.751 174.900 0.424 0.000 1.345 88 G CA -0.227 45.061 45.100 0.314 0.000 1.043 88 G HN 0.749 nan 8.290 nan 0.000 0.528 89 G N -1.833 107.139 108.800 0.286 0.000 2.511 89 G HA2 0.141 4.101 3.960 -0.000 0.000 0.217 89 G HA3 0.141 4.101 3.960 -0.000 0.000 0.217 89 G C 1.332 176.209 174.900 -0.039 0.000 1.133 89 G CA 1.922 47.125 45.100 0.172 0.000 0.792 89 G HN 0.954 nan 8.290 nan 0.000 0.539 90 T N -2.965 111.606 114.554 0.029 0.000 2.958 90 T HA 0.180 4.530 4.350 -0.000 0.000 0.256 90 T C 0.547 175.279 174.700 0.053 0.000 0.983 90 T CA 0.123 62.213 62.100 -0.017 0.000 0.924 90 T CB 0.196 69.049 68.868 -0.026 0.000 1.136 90 T HN 0.395 nan 8.240 nan 0.000 0.506 91 N N 1.063 119.837 118.700 0.123 0.000 2.732 91 N HA 0.520 5.260 4.740 -0.000 0.000 0.259 91 N C -1.607 174.045 175.510 0.236 0.000 1.402 91 N CA -0.927 52.229 53.050 0.177 0.000 0.829 91 N CB 2.433 41.003 38.487 0.138 0.000 1.495 91 N HN 0.285 nan 8.380 nan 0.000 0.511 92 L N -2.417 118.977 121.223 0.285 0.000 2.354 92 L HA 0.760 5.099 4.340 -0.000 0.000 0.264 92 L C -0.359 176.661 176.870 0.249 0.000 1.008 92 L CA -0.872 54.136 54.840 0.279 0.000 0.819 92 L CB 1.858 44.095 42.059 0.297 0.000 1.339 92 L HN 0.758 nan 8.230 nan 0.000 0.420 93 R N 1.080 121.691 120.500 0.184 0.000 2.670 93 R HA 0.873 5.213 4.340 -0.000 0.000 0.289 93 R C -1.819 174.518 176.300 0.062 0.000 0.965 93 R CA -0.719 55.451 56.100 0.115 0.000 0.899 93 R CB 2.245 32.590 30.300 0.074 0.000 1.173 93 R HN 0.671 nan 8.270 nan 0.000 0.456 94 V N 4.791 124.690 119.914 -0.026 0.000 2.409 94 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 94 V C -0.727 175.127 176.094 -0.400 0.000 1.020 94 V CA -0.680 61.463 62.300 -0.261 0.000 0.848 94 V CB 1.779 33.319 31.823 -0.471 0.000 0.990 94 V HN 0.516 nan 8.190 nan 0.000 0.430 95 V N 5.879 125.617 119.914 -0.293 0.000 2.588 95 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 95 V C -0.595 175.437 176.094 -0.103 0.000 1.042 95 V CA -0.709 61.488 62.300 -0.171 0.000 0.877 95 V CB 1.940 33.721 31.823 -0.070 0.000 0.996 95 V HN 0.676 nan 8.190 nan 0.000 0.425 96 L N 6.321 127.570 121.223 0.042 0.000 2.272 96 L HA 0.702 5.042 4.340 -0.000 0.000 0.289 96 L C -0.541 176.387 176.870 0.097 0.000 1.032 96 L CA 0.152 55.084 54.840 0.154 0.000 0.810 96 L CB 1.493 43.748 42.059 0.327 0.000 1.205 96 L HN 0.461 nan 8.230 nan 0.000 0.422 97 V N 5.505 125.482 119.914 0.105 0.000 2.417 97 V HA 0.460 4.579 4.120 -0.000 0.000 0.291 97 V C -0.217 175.975 176.094 0.163 0.000 1.024 97 V CA -0.775 61.585 62.300 0.100 0.000 0.861 97 V CB 1.520 33.350 31.823 0.011 0.000 0.985 97 V HN 0.663 nan 8.190 nan 0.000 0.436 98 K N 5.800 126.305 120.400 0.174 0.000 2.293 98 K HA 0.592 4.912 4.320 -0.000 0.000 0.267 98 K C -1.016 175.724 176.600 0.233 0.000 1.010 98 K CA -0.452 55.941 56.287 0.176 0.000 0.875 98 K CB 1.636 34.215 32.500 0.130 0.000 1.106 98 K HN 0.522 nan 8.250 nan 0.000 0.450 99 L N 1.880 123.258 121.223 0.258 0.000 2.305 99 L HA 0.206 4.546 4.340 -0.000 0.000 0.281 99 L C 1.396 178.432 176.870 0.277 0.000 1.085 99 L CA -0.153 54.850 54.840 0.271 0.000 0.813 99 L CB 1.072 43.255 42.059 0.208 0.000 1.157 99 L HN 0.923 nan 8.230 nan 0.000 0.436 100 G N 0.881 109.865 108.800 0.306 0.000 2.838 100 G HA2 0.259 4.219 3.960 -0.000 0.000 0.210 100 G HA3 0.259 4.219 3.960 -0.000 0.000 0.210 100 G C 1.056 176.056 174.900 0.166 0.000 1.153 100 G CA 0.445 45.665 45.100 0.201 0.000 0.778 100 G HN 0.966 nan 8.290 nan 0.000 0.539 101 G N 0.127 109.056 108.800 0.214 0.000 2.143 101 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 101 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 101 G C 0.279 175.151 174.900 -0.046 0.000 0.991 101 G CA 0.241 45.397 45.100 0.094 0.000 0.689 101 G HN 0.464 nan 8.290 nan 0.000 0.522 102 N N 0.548 119.217 118.700 -0.051 0.000 2.646 102 N HA 0.229 4.969 4.740 -0.000 0.000 0.303 102 N C 0.333 175.788 175.510 -0.091 0.000 1.921 102 N CA -0.228 52.751 53.050 -0.119 0.000 0.872 102 N CB 0.235 38.717 38.487 -0.008 0.000 1.327 102 N HN 0.425 nan 8.380 nan 0.000 0.492 103 H N -0.325 118.600 119.070 -0.242 0.000 2.958 103 H HA -0.148 4.407 4.556 -0.000 0.000 0.274 103 H C -0.446 174.882 175.328 0.001 0.000 1.184 103 H CA 1.399 57.215 56.048 -0.386 0.000 1.143 103 H CB -1.172 28.461 29.762 -0.215 0.000 1.297 103 H HN 0.591 nan 8.280 nan 0.000 0.356 104 D N -0.086 120.470 120.400 0.259 0.000 2.477 104 D HA 0.643 5.283 4.640 -0.000 0.000 0.234 104 D C 0.222 176.744 176.300 0.370 0.000 1.048 104 D CA -0.854 53.264 54.000 0.196 0.000 0.959 104 D CB 1.707 42.538 40.800 0.052 0.000 1.408 104 D HN 0.085 nan 8.370 nan 0.000 0.496 105 F N -1.980 118.095 119.950 0.209 0.000 2.719 105 F HA 0.606 5.133 4.527 -0.000 0.000 0.309 105 F C -1.823 174.029 175.800 0.087 0.000 1.138 105 F CA -1.176 56.905 58.000 0.135 0.000 0.943 105 F CB 1.517 40.560 39.000 0.072 0.000 1.304 105 F HN 0.307 nan 8.300 nan 0.000 0.445 106 D N 0.638 121.242 120.400 0.340 0.000 2.481 106 D HA 0.691 5.331 4.640 -0.000 0.000 0.244 106 D C -1.109 175.340 176.300 0.248 0.000 1.057 106 D CA -0.117 54.004 54.000 0.201 0.000 0.848 106 D CB 2.306 43.171 40.800 0.109 0.000 1.388 106 D HN 0.940 nan 8.370 nan 0.000 0.475 107 T N -0.277 114.385 114.554 0.179 0.000 2.907 107 T HA 0.743 5.093 4.350 -0.000 0.000 0.292 107 T C -0.603 174.091 174.700 -0.010 0.000 1.043 107 T CA -0.789 61.377 62.100 0.110 0.000 1.003 107 T CB 1.779 70.729 68.868 0.138 0.000 1.084 107 T HN 0.246 nan 8.240 nan 0.000 0.483 108 T N 2.640 117.156 114.554 -0.063 0.000 2.937 108 T HA 0.595 4.945 4.350 -0.000 0.000 0.297 108 T C -1.063 173.611 174.700 -0.043 0.000 0.991 108 T CA -0.852 61.116 62.100 -0.220 0.000 0.990 108 T CB 1.340 69.852 68.868 -0.593 0.000 0.991 108 T HN 0.887 nan 8.240 nan 0.000 0.440 109 Q N 2.627 122.418 119.800 -0.015 0.000 2.377 109 Q HA 0.685 5.025 4.340 -0.000 0.000 0.279 109 Q C -1.636 174.409 176.000 0.076 0.000 1.049 109 Q CA -1.142 54.686 55.803 0.042 0.000 0.825 109 Q CB 1.862 30.594 28.738 -0.010 0.000 1.401 109 Q HN 0.306 nan 8.270 nan 0.000 0.404 110 N N 0.811 119.547 118.700 0.059 0.000 2.380 110 N HA 0.548 5.288 4.740 -0.000 0.000 0.290 110 N C -1.725 173.660 175.510 -0.207 0.000 1.236 110 N CA -0.733 52.283 53.050 -0.056 0.000 0.780 110 N CB 2.297 40.776 38.487 -0.013 0.000 1.438 110 N HN 0.610 nan 8.380 nan 0.000 0.491 111 K N 0.971 121.145 120.400 -0.378 0.000 2.468 111 K HA 0.446 4.765 4.320 -0.000 0.000 0.252 111 K C -1.722 174.639 176.600 -0.399 0.000 0.932 111 K CA -0.487 55.661 56.287 -0.231 0.000 0.794 111 K CB 1.028 33.485 32.500 -0.072 0.000 1.241 111 K HN 0.470 nan 8.250 nan 0.000 0.428 112 Y N 1.681 122.052 120.300 0.120 0.000 2.361 112 Y HA 0.391 4.941 4.550 -0.000 0.000 0.337 112 Y C 0.006 176.030 175.900 0.207 0.000 0.965 112 Y CA -0.898 57.302 58.100 0.167 0.000 1.091 112 Y CB 1.870 40.423 38.460 0.155 0.000 1.182 112 Y HN 0.473 nan 8.280 nan 0.000 0.450 113 R N 2.359 123.041 120.500 0.303 0.000 2.340 113 R HA 0.411 4.751 4.340 -0.000 0.000 0.300 113 R C -1.177 175.238 176.300 0.191 0.000 1.069 113 R CA -0.596 55.621 56.100 0.195 0.000 0.984 113 R CB 0.407 30.776 30.300 0.115 0.000 1.003 113 R HN 0.608 nan 8.270 nan 0.000 0.459 114 L N 7.308 128.565 121.223 0.057 0.000 2.367 114 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 114 L C -1.912 174.811 176.870 -0.246 0.000 1.129 114 L CA -1.521 53.193 54.840 -0.209 0.000 0.839 114 L CB 0.802 42.748 42.059 -0.188 0.000 1.133 114 L HN 0.610 nan 8.230 nan 0.000 0.453 115 P HA 0.044 nan 4.420 nan 0.000 0.269 115 P C -0.054 177.150 177.300 -0.160 0.000 1.209 115 P CA -0.159 62.845 63.100 -0.161 0.000 0.776 115 P CB 0.559 32.219 31.700 -0.066 0.000 0.876 116 D N 0.255 120.638 120.400 -0.028 0.000 2.310 116 D HA -0.143 4.497 4.640 -0.000 0.000 0.212 116 D C 1.448 177.703 176.300 -0.075 0.000 0.965 116 D CA 1.365 55.319 54.000 -0.078 0.000 0.879 116 D CB -0.376 40.394 40.800 -0.049 0.000 0.921 116 D HN 0.690 nan 8.370 nan 0.000 0.510 117 H N -1.121 117.852 119.070 -0.162 0.000 2.548 117 H HA 0.201 4.757 4.556 -0.000 0.000 0.268 117 H C 2.120 177.347 175.328 -0.169 0.000 0.975 117 H CA -0.015 55.946 56.048 -0.145 0.000 1.195 117 H CB -0.217 29.481 29.762 -0.107 0.000 1.397 117 H HN 0.027 nan 8.280 nan 0.000 0.572 118 L N 0.675 121.487 121.223 -0.685 0.000 2.046 118 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 118 L C 2.517 179.182 176.870 -0.341 0.000 1.077 118 L CA 1.253 55.754 54.840 -0.565 0.000 0.747 118 L CB -0.414 41.317 42.059 -0.547 0.000 0.896 118 L HN 0.346 nan 8.230 nan 0.000 0.432 119 R N -0.475 119.799 120.500 -0.377 0.000 2.211 119 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 119 R C 1.521 177.645 176.300 -0.293 0.000 1.144 119 R CA 1.830 57.663 56.100 -0.445 0.000 0.992 119 R CB -0.207 29.729 30.300 -0.606 0.000 0.869 119 R HN 0.506 nan 8.270 nan 0.000 0.462 120 T N -4.641 109.782 114.554 -0.219 0.000 3.209 120 T HA 0.254 4.604 4.350 -0.000 0.000 0.295 120 T C 0.648 175.291 174.700 -0.096 0.000 0.977 120 T CA -0.150 61.863 62.100 -0.144 0.000 0.922 120 T CB 1.010 69.814 68.868 -0.107 0.000 1.152 120 T HN 0.161 nan 8.240 nan 0.000 0.527 121 G N 1.859 110.582 108.800 -0.127 0.000 2.494 121 G HA2 0.498 4.458 3.960 -0.000 0.000 0.270 121 G HA3 0.498 4.458 3.960 -0.000 0.000 0.270 121 G C 0.184 175.054 174.900 -0.050 0.000 1.423 121 G CA -0.028 45.023 45.100 -0.083 0.000 1.055 121 G HN 0.590 nan 8.290 nan 0.000 0.536 122 T N -2.930 111.610 114.554 -0.023 0.000 2.899 122 T HA 0.332 4.682 4.350 -0.000 0.000 0.284 122 T C 1.590 176.295 174.700 0.008 0.000 1.004 122 T CA 0.496 62.607 62.100 0.017 0.000 1.043 122 T CB 1.460 70.353 68.868 0.042 0.000 1.013 122 T HN 0.481 nan 8.240 nan 0.000 0.518 123 S N 0.069 115.821 115.700 0.087 0.000 2.359 123 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 123 S C 1.859 176.551 174.600 0.154 0.000 1.039 123 S CA 1.801 60.095 58.200 0.157 0.000 1.042 123 S CB -0.733 62.654 63.200 0.311 0.000 0.915 123 S HN 0.845 nan 8.310 nan 0.000 0.439 124 E N -0.183 120.122 120.200 0.175 0.000 2.118 124 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 124 E C 2.176 178.846 176.600 0.117 0.000 0.992 124 E CA 1.120 57.632 56.400 0.186 0.000 0.804 124 E CB -0.139 29.634 29.700 0.122 0.000 0.741 124 E HN 0.538 nan 8.360 nan 0.000 0.458 125 Q N 0.232 120.060 119.800 0.046 0.000 2.167 125 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 125 Q C 2.285 178.271 176.000 -0.024 0.000 0.970 125 Q CA 0.524 56.340 55.803 0.022 0.000 0.855 125 Q CB -0.352 28.386 28.738 0.000 0.000 0.911 125 Q HN 0.278 nan 8.270 nan 0.000 0.438 126 L N -0.488 120.639 121.223 -0.159 0.000 2.027 126 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 126 L C 1.827 178.555 176.870 -0.235 0.000 1.074 126 L CA 1.749 56.406 54.840 -0.304 0.000 0.745 126 L CB -0.718 40.968 42.059 -0.621 0.000 0.898 126 L HN 0.176 nan 8.230 nan 0.000 0.433 127 W N -1.035 120.322 121.300 0.094 0.000 2.402 127 W HA -0.069 4.591 4.660 -0.000 0.000 0.286 127 W C 2.976 179.517 176.519 0.037 0.000 1.221 127 W CA 0.848 58.226 57.345 0.056 0.000 1.257 127 W CB -0.794 28.682 29.460 0.028 0.000 1.120 127 W HN 0.200 nan 8.180 nan 0.000 0.551 128 S N 0.486 116.314 115.700 0.214 0.000 2.368 128 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 128 S C 1.770 176.434 174.600 0.106 0.000 1.030 128 S CA 1.544 59.826 58.200 0.136 0.000 0.999 128 S CB -0.614 62.656 63.200 0.118 0.000 0.844 128 S HN 0.268 nan 8.310 nan 0.000 0.459 129 F N 1.940 121.882 119.950 -0.014 0.000 2.102 129 F HA 0.013 4.539 4.527 -0.000 0.000 0.298 129 F C 1.827 177.592 175.800 -0.059 0.000 1.105 129 F CA 1.521 59.496 58.000 -0.042 0.000 1.239 129 F CB -0.441 38.519 39.000 -0.066 0.000 0.991 129 F HN 0.225 nan 8.300 nan 0.000 0.474 130 I N 0.312 120.890 120.570 0.014 0.000 2.179 130 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 130 I C 2.709 178.718 176.117 -0.180 0.000 1.088 130 I CA 1.258 62.492 61.300 -0.110 0.000 1.357 130 I CB -1.021 37.022 38.000 0.072 0.000 1.051 130 I HN 0.237 nan 8.210 nan 0.000 0.409 131 A N 0.760 123.539 122.820 -0.069 0.000 1.933 131 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 131 A C 2.319 179.822 177.584 -0.134 0.000 1.175 131 A CA 1.571 53.562 52.037 -0.078 0.000 0.628 131 A CB -0.450 18.541 19.000 -0.016 0.000 0.814 131 A HN 0.330 nan 8.150 nan 0.000 0.444 132 K N -0.717 119.573 120.400 -0.184 0.000 2.057 132 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 132 K C 2.117 178.524 176.600 -0.322 0.000 1.049 132 K CA 1.520 57.681 56.287 -0.211 0.000 0.931 132 K CB -0.497 31.889 32.500 -0.191 0.000 0.714 132 K HN 0.589 nan 8.250 nan 0.000 0.440 133 C N 1.048 120.007 119.300 -0.568 0.000 2.432 133 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 133 C C 2.637 177.396 174.990 -0.385 0.000 1.249 133 C CA 0.466 59.006 59.018 -0.798 0.000 1.725 133 C CB -0.850 26.149 27.740 -1.235 0.000 2.028 133 C HN 0.402 nan 8.230 nan 0.000 0.477 134 L N 0.894 121.977 121.223 -0.234 0.000 2.046 134 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 134 L C 2.677 179.581 176.870 0.058 0.000 1.077 134 L CA 1.669 56.477 54.840 -0.054 0.000 0.747 134 L CB -0.682 41.334 42.059 -0.072 0.000 0.896 134 L HN 0.411 nan 8.230 nan 0.000 0.432 135 K N 0.500 120.897 120.400 -0.005 0.000 2.032 135 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 135 K C 2.068 178.706 176.600 0.063 0.000 1.048 135 K CA 1.912 58.215 56.287 0.027 0.000 0.927 135 K CB -0.084 32.409 32.500 -0.010 0.000 0.712 135 K HN 0.248 nan 8.250 nan 0.000 0.441 136 E N -0.574 119.648 120.200 0.036 0.000 2.077 136 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 136 E C 1.860 178.567 176.600 0.178 0.000 0.989 136 E CA 1.228 57.674 56.400 0.077 0.000 0.800 136 E CB -0.160 29.579 29.700 0.065 0.000 0.746 136 E HN 0.387 nan 8.360 nan 0.000 0.452 137 F N 0.383 120.418 119.950 0.142 0.000 2.113 137 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 137 F C 2.052 178.043 175.800 0.319 0.000 1.103 137 F CA 1.182 59.361 58.000 0.297 0.000 1.248 137 F CB -0.243 38.930 39.000 0.288 0.000 0.999 137 F HN -0.136 nan 8.300 nan 0.000 0.475 138 V N 0.440 120.609 119.914 0.426 0.000 2.343 138 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 138 V C 1.963 178.172 176.094 0.192 0.000 1.051 138 V CA 2.184 64.697 62.300 0.355 0.000 1.036 138 V CB -0.756 31.232 31.823 0.273 0.000 0.654 138 V HN 0.287 nan 8.190 nan 0.000 0.451 139 D N -0.453 120.001 120.400 0.090 0.000 2.178 139 D HA -0.177 4.462 4.640 -0.000 0.000 0.201 139 D C 2.186 178.430 176.300 -0.095 0.000 0.980 139 D CA 1.428 55.435 54.000 0.011 0.000 0.842 139 D CB -0.008 40.790 40.800 -0.003 0.000 0.948 139 D HN 0.638 nan 8.370 nan 0.000 0.472 140 E N -1.054 119.025 120.200 -0.202 0.000 2.086 140 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 140 E C 1.549 177.668 176.600 -0.802 0.000 0.975 140 E CA 0.409 56.504 56.400 -0.508 0.000 0.813 140 E CB -0.009 29.310 29.700 -0.635 0.000 0.768 140 E HN 0.281 nan 8.360 nan 0.000 0.457 141 W N -0.725 120.382 121.300 -0.323 0.000 2.770 141 W HA 0.073 4.732 4.660 -0.000 0.000 0.256 141 W C 0.147 176.283 176.519 -0.640 0.000 1.291 141 W CA 0.027 57.076 57.345 -0.493 0.000 1.396 141 W CB 0.366 29.437 29.460 -0.648 0.000 1.114 141 W HN 0.041 nan 8.180 nan 0.000 0.637 142 Y N 0.608 120.900 120.300 -0.013 0.000 2.470 142 Y HA 0.225 4.775 4.550 -0.000 0.000 0.352 142 Y C -1.499 174.373 175.900 -0.046 0.000 0.967 142 Y CA -2.153 55.945 58.100 -0.003 0.000 1.121 142 Y CB 0.300 38.780 38.460 0.033 0.000 1.149 142 Y HN -0.202 nan 8.280 nan 0.000 0.641 143 P HA -0.162 nan 4.420 nan 0.000 0.219 143 P C 0.219 177.523 177.300 0.007 0.000 1.146 143 P CA 1.607 64.685 63.100 -0.036 0.000 0.808 143 P CB 0.521 32.161 31.700 -0.100 0.000 0.779 144 D N -0.472 119.949 120.400 0.035 0.000 2.358 144 D HA 0.260 4.900 4.640 -0.000 0.000 0.224 144 D C 1.337 177.667 176.300 0.050 0.000 1.123 144 D CA 0.548 54.568 54.000 0.034 0.000 0.833 144 D CB 0.349 41.165 40.800 0.027 0.000 0.946 144 D HN 0.182 nan 8.370 nan 0.000 0.505 145 G N 0.674 109.520 108.800 0.077 0.000 2.741 145 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.222 145 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.222 145 G C -0.223 174.693 174.900 0.026 0.000 1.364 145 G CA -0.280 44.846 45.100 0.042 0.000 0.866 145 G HN 0.493 nan 8.290 nan 0.000 0.555 146 V N -3.552 116.324 119.914 -0.064 0.000 2.962 146 V HA 0.851 4.971 4.120 -0.000 0.000 0.313 146 V C 1.241 177.289 176.094 -0.077 0.000 1.099 146 V CA 0.644 62.870 62.300 -0.124 0.000 0.971 146 V CB 1.302 32.942 31.823 -0.305 0.000 1.028 146 V HN 2.083 nan 8.190 nan 0.000 0.430 147 S N 1.301 116.963 115.700 -0.064 0.000 2.406 147 S HA 0.124 4.593 4.470 -0.000 0.000 0.228 147 S C 0.402 174.970 174.600 -0.054 0.000 1.020 147 S CA 0.655 58.830 58.200 -0.043 0.000 0.965 147 S CB -0.450 62.734 63.200 -0.026 0.000 0.798 147 S HN 0.907 nan 8.310 nan 0.000 0.488 148 E N 1.011 121.163 120.200 -0.080 0.000 2.393 148 E HA 0.515 4.865 4.350 -0.000 0.000 0.273 148 E C -3.131 173.405 176.600 -0.108 0.000 0.918 148 E CA -2.831 53.525 56.400 -0.074 0.000 0.773 148 E CB 1.301 30.965 29.700 -0.061 0.000 1.275 148 E HN 0.038 nan 8.360 nan 0.000 0.451 149 P HA 0.032 nan 4.420 nan 0.000 0.269 149 P C -0.751 176.482 177.300 -0.112 0.000 1.209 149 P CA -0.002 63.041 63.100 -0.094 0.000 0.776 149 P CB 0.438 32.103 31.700 -0.058 0.000 0.876 150 L N 5.108 126.250 121.223 -0.135 0.000 2.361 150 L HA 0.262 4.602 4.340 -0.000 0.000 0.278 150 L C -2.024 174.824 176.870 -0.038 0.000 1.113 150 L CA -1.818 52.940 54.840 -0.137 0.000 0.849 150 L CB 0.376 42.346 42.059 -0.148 0.000 1.155 150 L HN 0.204 nan 8.230 nan 0.000 0.452 151 P HA 0.193 nan 4.420 nan 0.000 0.275 151 P C -0.993 176.387 177.300 0.134 0.000 1.227 151 P CA -0.245 62.928 63.100 0.120 0.000 0.781 151 P CB 0.944 32.805 31.700 0.268 0.000 0.906 152 L N 2.475 123.747 121.223 0.081 0.000 2.365 152 L HA 0.814 5.154 4.340 -0.000 0.000 0.273 152 L C -0.117 176.801 176.870 0.079 0.000 1.000 152 L CA -0.483 54.398 54.840 0.067 0.000 0.819 152 L CB 1.657 43.721 42.059 0.008 0.000 1.284 152 L HN 0.447 nan 8.230 nan 0.000 0.418 153 G N 3.146 112.000 108.800 0.091 0.000 2.368 153 G HA2 0.450 4.410 3.960 -0.000 0.000 0.320 153 G HA3 0.450 4.410 3.960 -0.000 0.000 0.320 153 G C -1.584 173.439 174.900 0.205 0.000 1.158 153 G CA -0.278 44.892 45.100 0.117 0.000 0.912 153 G HN 0.385 nan 8.290 nan 0.000 0.456 154 F N 3.028 123.006 119.950 0.046 0.000 2.375 154 F HA 0.486 5.013 4.527 -0.000 0.000 0.361 154 F C 0.262 176.146 175.800 0.139 0.000 1.117 154 F CA -1.412 56.642 58.000 0.089 0.000 1.037 154 F CB 1.323 40.359 39.000 0.059 0.000 1.192 154 F HN 0.254 nan 8.300 nan 0.000 0.452 155 T N 7.554 122.366 114.554 0.430 0.000 2.727 155 T HA 0.200 4.550 4.350 -0.000 0.000 0.295 155 T C -0.741 174.103 174.700 0.240 0.000 0.915 155 T CA 0.227 62.466 62.100 0.231 0.000 1.066 155 T CB -0.252 68.726 68.868 0.184 0.000 0.891 155 T HN 0.404 nan 8.240 nan 0.000 0.516 156 F N 3.241 123.094 119.950 -0.160 0.000 2.564 156 F HA 0.354 4.880 4.527 -0.000 0.000 0.361 156 F C 0.277 176.121 175.800 0.073 0.000 1.161 156 F CA -0.854 57.058 58.000 -0.148 0.000 1.198 156 F CB 0.738 39.329 39.000 -0.682 0.000 1.424 156 F HN 0.375 nan 8.300 nan 0.000 0.517 157 S N 4.750 120.372 115.700 -0.131 0.000 3.983 157 S HA 0.261 4.731 4.470 -0.000 0.000 0.194 157 S C -0.985 173.159 174.600 -0.760 0.000 1.464 157 S CA -0.047 57.966 58.200 -0.312 0.000 1.021 157 S CB -0.764 62.303 63.200 -0.222 0.000 1.424 157 S HN 0.431 nan 8.310 nan 0.000 0.473 158 Y N 0.465 120.501 120.300 -0.439 0.000 2.524 158 Y HA 0.447 4.997 4.550 -0.000 0.000 0.344 158 Y C -2.478 173.300 175.900 -0.204 0.000 1.012 158 Y CA -3.170 54.705 58.100 -0.375 0.000 1.068 158 Y CB 0.085 38.148 38.460 -0.663 0.000 1.249 158 Y HN 0.109 nan 8.280 nan 0.000 0.468 159 P HA 0.226 nan 4.420 nan 0.000 0.258 159 P C -0.991 176.336 177.300 0.046 0.000 1.187 159 P CA 0.566 63.680 63.100 0.023 0.000 0.767 159 P CB 0.146 31.860 31.700 0.023 0.000 0.770 160 A N 2.701 125.557 122.820 0.059 0.000 2.594 160 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 160 A C -0.605 177.008 177.584 0.048 0.000 1.071 160 A CA -0.458 51.625 52.037 0.077 0.000 0.685 160 A CB 1.390 20.505 19.000 0.192 0.000 1.285 160 A HN 0.434 nan 8.150 nan 0.000 0.405 161 S N 0.411 116.126 115.700 0.025 0.000 2.600 161 S HA 0.837 5.307 4.470 -0.000 0.000 0.300 161 S C -0.852 173.766 174.600 0.031 0.000 1.087 161 S CA -0.515 57.707 58.200 0.037 0.000 0.965 161 S CB 1.631 64.846 63.200 0.025 0.000 1.089 161 S HN 1.328 nan 8.310 nan 0.000 0.496 162 Q N 0.117 119.964 119.800 0.079 0.000 2.309 162 Q HA 0.511 4.851 4.340 -0.000 0.000 0.273 162 Q C -1.132 174.901 176.000 0.055 0.000 1.040 162 Q CA -0.981 54.844 55.803 0.038 0.000 0.834 162 Q CB 1.818 30.579 28.738 0.038 0.000 1.345 162 Q HN 0.693 nan 8.270 nan 0.000 0.414 163 K N 0.960 121.263 120.400 -0.161 0.000 2.358 163 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 163 K C -0.336 175.707 176.600 -0.928 0.000 1.025 163 K CA 0.395 56.494 56.287 -0.313 0.000 1.104 163 K CB 0.535 32.913 32.500 -0.203 0.000 0.855 163 K HN 0.668 nan 8.250 nan 0.000 0.531 164 K N -1.098 118.776 120.400 -0.876 0.000 2.579 164 K HA 0.239 4.559 4.320 -0.000 0.000 0.284 164 K C 0.067 176.372 176.600 -0.492 0.000 0.990 164 K CA -0.730 55.001 56.287 -0.926 0.000 0.880 164 K CB 0.760 32.954 32.500 -0.510 0.000 1.488 164 K HN -0.164 nan 8.250 nan 0.000 0.425 165 I N 0.920 121.339 120.570 -0.252 0.000 2.439 165 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 165 I C 0.390 176.485 176.117 -0.037 0.000 1.139 165 I CA 0.866 62.165 61.300 -0.001 0.000 1.438 165 I CB 0.050 38.111 38.000 0.101 0.000 1.085 165 I HN 0.724 nan 8.210 nan 0.000 0.427 166 N N 0.782 119.432 118.700 -0.083 0.000 3.250 166 N HA 0.070 4.810 4.740 -0.000 0.000 0.307 166 N C -0.626 174.826 175.510 -0.096 0.000 1.355 166 N CA 0.029 53.039 53.050 -0.066 0.000 1.192 166 N CB 0.617 39.069 38.487 -0.059 0.000 1.478 166 N HN 0.106 nan 8.380 nan 0.000 0.543 167 S N -0.952 114.686 115.700 -0.103 0.000 2.552 167 S HA 0.737 5.207 4.470 -0.000 0.000 0.272 167 S C -1.499 173.027 174.600 -0.124 0.000 1.150 167 S CA -0.458 57.665 58.200 -0.128 0.000 0.849 167 S CB 1.172 64.284 63.200 -0.146 0.000 1.113 167 S HN 0.543 nan 8.310 nan 0.000 0.458 168 G N 1.857 110.560 108.800 -0.162 0.000 2.267 168 G HA2 0.490 4.450 3.960 -0.000 0.000 0.285 168 G HA3 0.490 4.450 3.960 -0.000 0.000 0.285 168 G C -1.526 173.274 174.900 -0.166 0.000 1.323 168 G CA -0.309 44.697 45.100 -0.156 0.000 1.306 168 G HN 0.869 nan 8.290 nan 0.000 0.617 169 V N 3.825 123.681 119.914 -0.097 0.000 2.368 169 V HA 0.241 4.361 4.120 -0.000 0.000 0.266 169 V C 0.691 176.739 176.094 -0.078 0.000 1.045 169 V CA -0.729 61.512 62.300 -0.099 0.000 0.899 169 V CB 1.058 32.831 31.823 -0.082 0.000 1.006 169 V HN 0.742 nan 8.190 nan 0.000 0.470 170 L N 6.018 127.176 121.223 -0.107 0.000 2.601 170 L HA 0.052 4.392 4.340 -0.000 0.000 0.277 170 L C 1.426 178.211 176.870 -0.142 0.000 1.219 170 L CA 0.986 55.757 54.840 -0.116 0.000 0.915 170 L CB 0.565 42.439 42.059 -0.309 0.000 1.160 170 L HN 0.651 nan 8.230 nan 0.000 0.494 171 Q N 5.223 124.969 119.800 -0.090 0.000 2.134 171 Q HA 0.090 4.429 4.340 -0.000 0.000 0.195 171 Q C -0.097 175.851 176.000 -0.086 0.000 0.958 171 Q CA 1.134 56.891 55.803 -0.076 0.000 0.840 171 Q CB 0.066 28.787 28.738 -0.029 0.000 0.918 171 Q HN 0.805 nan 8.270 nan 0.000 0.467 172 R N -1.945 118.504 120.500 -0.085 0.000 2.579 172 R HA 0.333 4.673 4.340 -0.000 0.000 0.260 172 R C -1.631 174.690 176.300 0.036 0.000 1.103 172 R CA -0.652 55.430 56.100 -0.030 0.000 0.942 172 R CB -0.022 30.305 30.300 0.044 0.000 1.251 172 R HN -0.085 nan 8.270 nan 0.000 0.450 173 W N 2.459 123.815 121.300 0.093 0.000 2.181 173 W HA 0.294 4.954 4.660 -0.000 0.000 0.335 173 W C 0.697 177.320 176.519 0.172 0.000 1.310 173 W CA 0.724 58.143 57.345 0.123 0.000 1.226 173 W CB 1.491 31.027 29.460 0.127 0.000 1.155 173 W HN 0.841 nan 8.180 nan 0.000 0.565 174 T N -1.713 113.203 114.554 0.604 0.000 2.647 174 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 174 T C -0.112 174.854 174.700 0.443 0.000 1.126 174 T CA -0.996 61.331 62.100 0.378 0.000 1.040 174 T CB 1.428 70.423 68.868 0.212 0.000 1.472 174 T HN 0.492 nan 8.240 nan 0.000 0.500 175 K N 0.067 120.594 120.400 0.213 0.000 3.130 175 K HA -0.201 4.119 4.320 -0.000 0.000 0.282 175 K C 1.049 177.686 176.600 0.062 0.000 1.145 175 K CA 1.148 57.520 56.287 0.141 0.000 0.831 175 K CB -1.865 30.756 32.500 0.202 0.000 1.226 175 K HN 1.577 nan 8.250 nan 0.000 0.478 176 G N -0.670 108.153 108.800 0.039 0.000 2.436 176 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.204 176 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.204 176 G C 0.189 174.979 174.900 -0.183 0.000 1.026 176 G CA -0.152 44.870 45.100 -0.129 0.000 0.658 176 G HN 0.152 nan 8.290 nan 0.000 0.499 177 F N 1.722 121.585 119.950 -0.145 0.000 2.553 177 F HA 0.500 5.027 4.527 -0.000 0.000 0.356 177 F C 0.809 176.341 175.800 -0.447 0.000 1.142 177 F CA 1.144 58.865 58.000 -0.465 0.000 1.322 177 F CB 0.860 39.299 39.000 -0.936 0.000 1.126 177 F HN 0.068 nan 8.300 nan 0.000 0.599 178 D N 3.198 123.392 120.400 -0.344 0.000 2.714 178 D HA 0.321 4.961 4.640 -0.000 0.000 0.264 178 D C -1.078 175.102 176.300 -0.200 0.000 1.231 178 D CA -0.032 53.845 54.000 -0.204 0.000 0.802 178 D CB 0.020 40.786 40.800 -0.057 0.000 1.319 178 D HN 0.275 nan 8.370 nan 0.000 0.528 179 I N 1.635 122.011 120.570 -0.324 0.000 2.404 179 I HA 0.288 4.458 4.170 -0.000 0.000 0.293 179 I C 0.591 176.922 176.117 0.357 0.000 0.992 179 I CA -0.898 60.413 61.300 0.019 0.000 1.149 179 I CB 1.583 39.549 38.000 -0.057 0.000 1.315 179 I HN 0.007 nan 8.210 nan 0.000 0.446 180 E N 4.082 124.418 120.200 0.226 0.000 2.373 180 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 180 E C 0.939 177.689 176.600 0.250 0.000 1.073 180 E CA 0.292 56.827 56.400 0.225 0.000 0.894 180 E CB 0.964 30.749 29.700 0.143 0.000 1.008 180 E HN 0.951 nan 8.360 nan 0.000 0.420 181 G N 1.049 109.998 108.800 0.248 0.000 2.143 181 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 181 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 181 G C 0.643 175.763 174.900 0.366 0.000 0.981 181 G CA 0.381 45.636 45.100 0.258 0.000 0.665 181 G HN 0.362 nan 8.290 nan 0.000 0.528 182 V N -0.570 119.567 119.914 0.373 0.000 3.090 182 V HA 0.230 4.349 4.120 -0.000 0.000 0.237 182 V C 1.278 177.404 176.094 0.052 0.000 1.209 182 V CA 0.853 63.338 62.300 0.307 0.000 1.209 182 V CB 0.095 32.142 31.823 0.373 0.000 0.971 182 V HN 0.420 nan 8.190 nan 0.000 0.477 183 E N 1.140 121.292 120.200 -0.079 0.000 2.480 183 E HA 0.324 4.674 4.350 -0.000 0.000 0.258 183 E C 1.193 177.632 176.600 -0.268 0.000 0.984 183 E CA 0.969 57.243 56.400 -0.209 0.000 0.930 183 E CB 0.296 29.910 29.700 -0.144 0.000 0.936 183 E HN 0.547 nan 8.360 nan 0.000 0.466 184 G N 3.053 111.678 108.800 -0.292 0.000 2.175 184 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.244 184 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.244 184 G C -0.218 174.376 174.900 -0.510 0.000 0.982 184 G CA 0.066 44.934 45.100 -0.387 0.000 0.641 184 G HN 0.702 nan 8.290 nan 0.000 0.527 185 H N -0.157 118.865 119.070 -0.081 0.000 2.670 185 H HA 0.572 5.128 4.556 -0.000 0.000 0.361 185 H C -0.830 174.419 175.328 -0.131 0.000 1.169 185 H CA -0.676 55.319 56.048 -0.087 0.000 1.198 185 H CB 1.647 31.372 29.762 -0.061 0.000 1.700 185 H HN 0.073 nan 8.280 nan 0.000 0.542 186 D N 1.683 122.081 120.400 -0.004 0.000 2.325 186 D HA -0.009 4.631 4.640 -0.000 0.000 0.251 186 D C 1.184 177.357 176.300 -0.212 0.000 1.196 186 D CA -0.197 53.729 54.000 -0.123 0.000 0.866 186 D CB 1.328 42.058 40.800 -0.116 0.000 1.101 186 D HN 0.432 nan 8.370 nan 0.000 0.476 187 V N 2.478 122.197 119.914 -0.325 0.000 2.871 187 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 187 V C 1.995 177.748 176.094 -0.568 0.000 1.082 187 V CA 0.648 62.627 62.300 -0.534 0.000 1.105 187 V CB -0.488 30.945 31.823 -0.650 0.000 0.713 187 V HN 0.394 nan 8.190 nan 0.000 0.473 188 V N 1.134 120.836 119.914 -0.353 0.000 2.295 188 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 188 V C 0.512 176.438 176.094 -0.279 0.000 1.049 188 V CA 2.918 65.071 62.300 -0.245 0.000 1.024 188 V CB -1.737 29.997 31.823 -0.148 0.000 0.648 188 V HN 0.519 nan 8.190 nan 0.000 0.447 189 P HA -0.121 nan 4.420 nan 0.000 0.220 189 P C 1.870 178.984 177.300 -0.309 0.000 1.148 189 P CA 1.492 64.453 63.100 -0.232 0.000 0.803 189 P CB -0.108 31.485 31.700 -0.178 0.000 0.782 190 M N -1.734 117.580 119.600 -0.476 0.000 2.117 190 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 190 M C 1.998 177.876 176.300 -0.703 0.000 1.065 190 M CA 1.520 56.428 55.300 -0.652 0.000 1.114 190 M CB -0.905 31.041 32.600 -1.090 0.000 1.361 190 M HN -0.028 nan 8.290 nan 0.000 0.408 191 L N 0.505 121.247 121.223 -0.801 0.000 2.044 191 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 191 L C 2.428 179.169 176.870 -0.215 0.000 1.075 191 L CA 1.931 56.523 54.840 -0.415 0.000 0.747 191 L CB -0.862 40.960 42.059 -0.395 0.000 0.903 191 L HN 0.210 nan 8.230 nan 0.000 0.435 192 Q N 0.152 119.820 119.800 -0.220 0.000 2.135 192 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 192 Q C 2.208 178.144 176.000 -0.108 0.000 0.981 192 Q CA 2.198 57.918 55.803 -0.139 0.000 0.856 192 Q CB -0.345 28.316 28.738 -0.128 0.000 0.902 192 Q HN 0.708 nan 8.270 nan 0.000 0.425 193 E N -1.052 119.075 120.200 -0.123 0.000 2.077 193 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 193 E C 1.725 178.298 176.600 -0.044 0.000 0.989 193 E CA 1.234 57.585 56.400 -0.081 0.000 0.800 193 E CB 0.054 29.701 29.700 -0.088 0.000 0.746 193 E HN 0.374 nan 8.360 nan 0.000 0.452 194 Q N 0.302 120.086 119.800 -0.027 0.000 2.123 194 Q HA -0.084 4.256 4.340 -0.000 0.000 0.199 194 Q C 2.371 178.369 176.000 -0.005 0.000 0.966 194 Q CA 0.855 56.669 55.803 0.017 0.000 0.845 194 Q CB -0.180 28.612 28.738 0.090 0.000 0.907 194 Q HN 0.472 nan 8.270 nan 0.000 0.439 195 I N 1.130 121.684 120.570 -0.028 0.000 2.127 195 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 195 I C 2.172 178.271 176.117 -0.031 0.000 1.075 195 I CA 1.162 62.440 61.300 -0.036 0.000 1.334 195 I CB -0.196 37.770 38.000 -0.056 0.000 1.040 195 I HN 0.132 nan 8.210 nan 0.000 0.405 196 E N 0.793 120.972 120.200 -0.036 0.000 2.085 196 E HA -0.276 4.073 4.350 -0.000 0.000 0.194 196 E C 2.021 178.609 176.600 -0.021 0.000 0.994 196 E CA 1.195 57.577 56.400 -0.031 0.000 0.801 196 E CB -0.375 29.304 29.700 -0.036 0.000 0.743 196 E HN 0.421 nan 8.360 nan 0.000 0.453 197 K N 0.574 120.965 120.400 -0.016 0.000 2.152 197 K HA -0.091 4.228 4.320 -0.000 0.000 0.206 197 K C 1.757 178.354 176.600 -0.005 0.000 1.048 197 K CA 0.897 57.180 56.287 -0.007 0.000 0.933 197 K CB -0.027 32.474 32.500 0.002 0.000 0.721 197 K HN 0.084 nan 8.250 nan 0.000 0.447 198 L N 0.997 122.216 121.223 -0.007 0.000 2.628 198 L HA 0.097 4.437 4.340 -0.000 0.000 0.229 198 L C -0.260 176.604 176.870 -0.010 0.000 1.137 198 L CA -0.253 54.583 54.840 -0.007 0.000 0.909 198 L CB -0.091 41.962 42.059 -0.010 0.000 1.137 198 L HN 0.251 nan 8.230 nan 0.000 0.470 199 N N 1.044 119.736 118.700 -0.013 0.000 2.721 199 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 199 N C -0.216 175.285 175.510 -0.015 0.000 1.072 199 N CA 0.897 53.938 53.050 -0.015 0.000 0.710 199 N CB -1.470 37.010 38.487 -0.012 0.000 0.993 199 N HN 0.358 nan 8.380 nan 0.000 0.547 200 I N 1.199 121.759 120.570 -0.016 0.000 2.395 200 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 200 I C -1.499 174.602 176.117 -0.026 0.000 1.023 200 I CA -1.726 59.567 61.300 -0.012 0.000 1.350 200 I CB 0.868 38.863 38.000 -0.007 0.000 1.409 200 I HN -0.181 nan 8.210 nan 0.000 0.507 201 P HA 0.323 nan 4.420 nan 0.000 0.230 201 P C -0.570 176.690 177.300 -0.066 0.000 1.791 201 P CA 0.375 63.441 63.100 -0.056 0.000 1.020 201 P CB -0.202 31.452 31.700 -0.076 0.000 1.977 202 I N 1.380 121.921 120.570 -0.049 0.000 2.647 202 I HA 0.304 4.474 4.170 -0.000 0.000 0.295 202 I C -0.096 175.997 176.117 -0.041 0.000 1.078 202 I CA -0.833 60.441 61.300 -0.044 0.000 1.048 202 I CB 2.693 40.672 38.000 -0.036 0.000 1.239 202 I HN -0.029 nan 8.210 nan 0.000 0.421 203 N N 3.889 122.571 118.700 -0.030 0.000 2.399 203 N HA 0.384 5.124 4.740 -0.000 0.000 0.280 203 N C -1.061 174.439 175.510 -0.016 0.000 1.008 203 N CA -0.643 52.391 53.050 -0.026 0.000 0.894 203 N CB 2.498 40.975 38.487 -0.016 0.000 1.273 203 N HN 0.174 nan 8.380 nan 0.000 0.486 204 V N 2.980 122.874 119.914 -0.032 0.000 2.421 204 V HA 0.007 4.127 4.120 -0.000 0.000 0.271 204 V C 1.298 177.391 176.094 -0.002 0.000 1.031 204 V CA 0.025 62.316 62.300 -0.016 0.000 1.032 204 V CB 0.424 32.225 31.823 -0.037 0.000 1.009 204 V HN 0.657 nan 8.190 nan 0.000 0.477 205 V N 1.803 121.731 119.914 0.022 0.000 3.605 205 V HA 0.777 4.897 4.120 -0.000 0.000 0.284 205 V C 0.579 176.685 176.094 0.021 0.000 1.386 205 V CA 0.563 62.873 62.300 0.015 0.000 1.053 205 V CB 0.244 32.083 31.823 0.027 0.000 0.857 205 V HN 0.849 nan 8.190 nan 0.000 0.436 206 A N 0.583 123.432 122.820 0.048 0.000 2.517 206 A HA 0.812 5.132 4.320 -0.000 0.000 0.297 206 A C -1.547 176.090 177.584 0.089 0.000 1.050 206 A CA -0.446 51.622 52.037 0.053 0.000 0.694 206 A CB 2.069 21.098 19.000 0.048 0.000 1.277 206 A HN 0.543 nan 8.150 nan 0.000 0.400 207 L N 3.649 124.904 121.223 0.053 0.000 2.362 207 L HA 0.929 5.269 4.340 -0.000 0.000 0.275 207 L C -0.845 176.046 176.870 0.035 0.000 0.998 207 L CA -0.786 54.071 54.840 0.027 0.000 0.820 207 L CB 1.329 43.342 42.059 -0.077 0.000 1.270 207 L HN 0.822 nan 8.230 nan 0.000 0.415 208 I N 0.978 121.572 120.570 0.041 0.000 3.074 208 I HA 0.493 4.663 4.170 -0.000 0.000 0.310 208 I C -1.295 174.842 176.117 0.033 0.000 1.153 208 I CA -0.869 60.455 61.300 0.039 0.000 0.993 208 I CB 2.057 40.076 38.000 0.032 0.000 1.237 208 I HN 0.605 nan 8.210 nan 0.000 0.443 209 N N 2.936 121.642 118.700 0.009 0.000 2.529 209 N HA 0.014 4.754 4.740 -0.000 0.000 0.278 209 N C 0.587 176.087 175.510 -0.016 0.000 1.146 209 N CA 0.125 53.167 53.050 -0.012 0.000 0.980 209 N CB 1.247 39.714 38.487 -0.034 0.000 1.124 209 N HN 0.917 nan 8.380 nan 0.000 0.458 210 D N 2.270 122.661 120.400 -0.017 0.000 2.149 210 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 210 D C 0.901 177.189 176.300 -0.021 0.000 0.990 210 D CA 1.516 55.512 54.000 -0.007 0.000 0.839 210 D CB -0.332 40.465 40.800 -0.006 0.000 0.948 210 D HN 0.485 nan 8.370 nan 0.000 0.460 211 T N 0.425 114.955 114.554 -0.039 0.000 2.904 211 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 211 T C 2.004 176.670 174.700 -0.058 0.000 1.059 211 T CA 1.683 63.755 62.100 -0.047 0.000 1.137 211 T CB -0.372 68.453 68.868 -0.072 0.000 0.879 211 T HN 0.274 nan 8.240 nan 0.000 0.467 212 T N 1.293 115.804 114.554 -0.072 0.000 2.788 212 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 212 T C 2.303 176.966 174.700 -0.062 0.000 1.044 212 T CA 1.238 63.280 62.100 -0.097 0.000 1.139 212 T CB -0.732 68.076 68.868 -0.100 0.000 0.867 212 T HN 0.517 nan 8.240 nan 0.000 0.454 213 G N 0.992 109.772 108.800 -0.034 0.000 2.408 213 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 213 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 213 G C 1.701 176.595 174.900 -0.010 0.000 1.150 213 G CA 1.255 46.343 45.100 -0.019 0.000 0.776 213 G HN 0.433 nan 8.290 nan 0.000 0.542 214 T N 1.069 115.618 114.554 -0.008 0.000 2.746 214 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 214 T C 2.243 176.958 174.700 0.024 0.000 1.039 214 T CA 1.196 63.301 62.100 0.008 0.000 1.142 214 T CB -0.229 68.639 68.868 -0.001 0.000 0.866 214 T HN 0.158 nan 8.240 nan 0.000 0.444 215 L N 1.355 122.585 121.223 0.011 0.000 1.989 215 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 215 L C 2.392 179.319 176.870 0.094 0.000 1.071 215 L CA 1.733 56.597 54.840 0.040 0.000 0.749 215 L CB -0.814 41.232 42.059 -0.022 0.000 0.890 215 L HN 0.080 nan 8.230 nan 0.000 0.431 216 V N 0.038 119.994 119.914 0.069 0.000 2.379 216 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 216 V C 2.798 178.972 176.094 0.135 0.000 1.044 216 V CA 1.439 63.818 62.300 0.130 0.000 1.036 216 V CB -1.263 30.608 31.823 0.081 0.000 0.664 216 V HN 0.615 nan 8.190 nan 0.000 0.453 217 A N -0.226 122.635 122.820 0.068 0.000 1.933 217 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 217 A C 2.456 180.150 177.584 0.182 0.000 1.175 217 A CA 2.250 54.323 52.037 0.059 0.000 0.628 217 A CB -0.556 18.429 19.000 -0.025 0.000 0.814 217 A HN 0.520 nan 8.150 nan 0.000 0.444 218 S N -0.672 115.118 115.700 0.150 0.000 2.414 218 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 218 S C 1.756 176.461 174.600 0.175 0.000 1.022 218 S CA 1.086 59.385 58.200 0.164 0.000 0.958 218 S CB -0.279 62.987 63.200 0.111 0.000 0.797 218 S HN 0.459 nan 8.310 nan 0.000 0.493 219 L N 0.900 122.228 121.223 0.176 0.000 2.141 219 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 219 L C 1.903 178.891 176.870 0.197 0.000 1.094 219 L CA 1.514 56.443 54.840 0.149 0.000 0.763 219 L CB -0.907 41.259 42.059 0.179 0.000 0.908 219 L HN 0.357 nan 8.230 nan 0.000 0.437 220 Y N 0.216 120.605 120.300 0.148 0.000 2.224 220 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 220 Y C 2.500 178.584 175.900 0.307 0.000 1.146 220 Y CA 2.342 60.556 58.100 0.190 0.000 1.182 220 Y CB -0.380 38.167 38.460 0.144 0.000 0.983 220 Y HN 0.411 nan 8.280 nan 0.000 0.524 221 T N -3.146 111.618 114.554 0.350 0.000 3.035 221 T HA 0.021 4.371 4.350 -0.000 0.000 0.259 221 T C 0.254 174.968 174.700 0.024 0.000 1.078 221 T CA 0.661 62.911 62.100 0.250 0.000 1.132 221 T CB 0.007 69.083 68.868 0.347 0.000 0.900 221 T HN 0.249 nan 8.240 nan 0.000 0.480 222 D N 1.891 122.302 120.400 0.019 0.000 2.358 222 D HA 0.325 4.965 4.640 -0.000 0.000 0.253 222 D C -2.333 173.906 176.300 -0.101 0.000 1.288 222 D CA -2.567 51.400 54.000 -0.057 0.000 0.950 222 D CB 2.074 42.918 40.800 0.072 0.000 1.197 222 D HN -0.065 nan 8.370 nan 0.000 0.550 223 P HA -0.060 nan 4.420 nan 0.000 0.234 223 P C 0.803 177.969 177.300 -0.223 0.000 1.167 223 P CA 0.529 63.520 63.100 -0.183 0.000 0.763 223 P CB 0.491 32.067 31.700 -0.206 0.000 0.835 224 Q N -0.800 118.834 119.800 -0.276 0.000 2.403 224 Q HA 0.085 4.425 4.340 -0.000 0.000 0.203 224 Q C 0.325 176.165 176.000 -0.267 0.000 0.932 224 Q CA 0.398 55.973 55.803 -0.381 0.000 0.945 224 Q CB -0.675 27.629 28.738 -0.724 0.000 1.045 224 Q HN 0.180 nan 8.270 nan 0.000 0.511 225 T N 1.793 116.268 114.554 -0.131 0.000 2.867 225 T HA 0.068 4.418 4.350 -0.000 0.000 0.297 225 T C 1.135 175.772 174.700 -0.105 0.000 0.989 225 T CA 0.300 62.380 62.100 -0.033 0.000 1.159 225 T CB 0.656 69.547 68.868 0.038 0.000 0.928 225 T HN -0.025 nan 8.240 nan 0.000 0.538 226 K N 2.154 122.495 120.400 -0.098 0.000 2.440 226 K HA 0.331 4.651 4.320 -0.000 0.000 0.207 226 K C 0.132 176.781 176.600 0.082 0.000 1.112 226 K CA 0.062 56.236 56.287 -0.189 0.000 1.036 226 K CB 0.808 33.002 32.500 -0.509 0.000 0.935 226 K HN 0.619 nan 8.250 nan 0.000 0.564 227 M N -0.481 119.181 119.600 0.103 0.000 2.490 227 M HA 0.407 4.887 4.480 -0.000 0.000 0.286 227 M C -1.666 174.688 176.300 0.089 0.000 1.185 227 M CA -0.595 54.794 55.300 0.149 0.000 0.912 227 M CB 2.381 35.072 32.600 0.152 0.000 1.744 227 M HN 0.048 nan 8.290 nan 0.000 0.494 228 G N 3.530 112.372 108.800 0.070 0.000 2.416 228 G HA2 0.705 4.665 3.960 -0.000 0.000 0.324 228 G HA3 0.705 4.665 3.960 -0.000 0.000 0.324 228 G C -1.925 172.986 174.900 0.018 0.000 1.194 228 G CA -0.543 44.573 45.100 0.025 0.000 0.922 228 G HN 0.800 nan 8.290 nan 0.000 0.467 229 I N 2.396 122.964 120.570 -0.003 0.000 2.582 229 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 229 I C -1.259 174.859 176.117 0.002 0.000 1.066 229 I CA -1.243 60.075 61.300 0.031 0.000 1.053 229 I CB 1.998 40.046 38.000 0.079 0.000 1.241 229 I HN 0.145 nan 8.210 nan 0.000 0.421 230 I N 8.320 128.916 120.570 0.043 0.000 2.378 230 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 230 I C -0.304 175.868 176.117 0.091 0.000 0.992 230 I CA -0.543 60.783 61.300 0.042 0.000 1.154 230 I CB 1.396 39.414 38.000 0.030 0.000 1.315 230 I HN 0.408 nan 8.210 nan 0.000 0.448 231 I N 5.987 126.599 120.570 0.070 0.000 2.537 231 I HA 0.595 4.765 4.170 -0.000 0.000 0.276 231 I C 0.494 176.619 176.117 0.014 0.000 1.063 231 I CA -0.068 61.266 61.300 0.057 0.000 1.144 231 I CB 1.413 39.443 38.000 0.051 0.000 1.252 231 I HN 0.694 nan 8.210 nan 0.000 0.480 232 G N 2.434 111.252 108.800 0.030 0.000 2.933 232 G HA2 0.215 4.174 3.960 -0.000 0.000 0.203 232 G HA3 0.215 4.174 3.960 -0.000 0.000 0.203 232 G C 0.422 175.349 174.900 0.046 0.000 1.170 232 G CA 0.048 45.165 45.100 0.029 0.000 0.880 232 G HN 0.233 nan 8.290 nan 0.000 0.573 233 T N 0.525 115.105 114.554 0.043 0.000 2.684 233 T HA 0.108 4.458 4.350 -0.000 0.000 0.267 233 T C 1.339 176.054 174.700 0.025 0.000 1.036 233 T CA 1.684 63.804 62.100 0.034 0.000 1.148 233 T CB -0.566 68.289 68.868 -0.021 0.000 0.863 233 T HN 0.743 nan 8.240 nan 0.000 0.436 234 G N 0.454 109.267 108.800 0.021 0.000 2.491 234 G HA2 0.573 4.532 3.960 -0.000 0.000 0.327 234 G HA3 0.573 4.532 3.960 -0.000 0.000 0.327 234 G C -0.945 174.006 174.900 0.085 0.000 1.189 234 G CA -0.497 44.632 45.100 0.048 0.000 0.956 234 G HN 0.450 nan 8.290 nan 0.000 0.491 235 V N -1.487 118.507 119.914 0.134 0.000 2.962 235 V HA 0.917 5.037 4.120 -0.000 0.000 0.313 235 V C -0.893 175.336 176.094 0.224 0.000 1.099 235 V CA -1.109 61.315 62.300 0.207 0.000 0.971 235 V CB 1.944 33.926 31.823 0.265 0.000 1.028 235 V HN 0.845 nan 8.190 nan 0.000 0.430 236 N N 0.638 119.441 118.700 0.172 0.000 3.127 236 N HA 0.775 5.515 4.740 -0.000 0.000 0.239 236 N C -0.776 174.515 175.510 -0.365 0.000 1.407 236 N CA 0.356 53.294 53.050 -0.187 0.000 0.891 236 N CB 2.207 40.621 38.487 -0.121 0.000 1.447 236 N HN 1.434 nan 8.380 nan 0.000 0.507 237 G N -0.585 107.753 108.800 -0.770 0.000 2.696 237 G HA2 0.878 4.838 3.960 -0.000 0.000 0.295 237 G HA3 0.878 4.838 3.960 -0.000 0.000 0.295 237 G C -1.768 173.009 174.900 -0.206 0.000 1.398 237 G CA -0.187 44.688 45.100 -0.375 0.000 0.920 237 G HN 0.660 nan 8.290 nan 0.000 0.492 238 A N 0.227 123.032 122.820 -0.025 0.000 2.515 238 A HA 0.978 5.297 4.320 -0.000 0.000 0.298 238 A C -1.183 176.477 177.584 0.126 0.000 1.059 238 A CA -0.757 51.275 52.037 -0.008 0.000 0.698 238 A CB 1.469 20.404 19.000 -0.108 0.000 1.289 238 A HN 2.116 nan 8.150 nan 0.000 0.404 239 Y N -1.365 118.882 120.300 -0.088 0.000 2.689 239 Y HA 0.721 5.271 4.550 -0.000 0.000 0.333 239 Y C -1.954 173.921 175.900 -0.042 0.000 1.208 239 Y CA -1.522 56.585 58.100 0.012 0.000 1.055 239 Y CB 0.801 39.337 38.460 0.126 0.000 1.304 239 Y HN 0.539 nan 8.280 nan 0.000 0.455 240 Y N 2.380 122.683 120.300 0.005 0.000 2.341 240 Y HA 0.308 4.857 4.550 -0.000 0.000 0.340 240 Y C 0.380 176.259 175.900 -0.036 0.000 0.997 240 Y CA 0.001 58.063 58.100 -0.064 0.000 1.149 240 Y CB 0.814 39.442 38.460 0.281 0.000 1.171 240 Y HN 0.684 nan 8.280 nan 0.000 0.494 241 D N 1.378 121.693 120.400 -0.142 0.000 2.539 241 D HA 0.558 5.198 4.640 -0.000 0.000 0.280 241 D C -1.053 175.298 176.300 0.085 0.000 1.208 241 D CA -0.171 53.869 54.000 0.067 0.000 1.088 241 D CB 1.860 42.649 40.800 -0.018 0.000 1.149 241 D HN 0.292 nan 8.370 nan 0.000 0.596 242 V N -1.173 118.776 119.914 0.058 0.000 2.823 242 V HA 0.334 4.454 4.120 -0.000 0.000 0.312 242 V C 1.321 177.413 176.094 -0.002 0.000 1.072 242 V CA -0.870 61.451 62.300 0.035 0.000 0.937 242 V CB 1.253 33.108 31.823 0.054 0.000 1.013 242 V HN 0.372 nan 8.190 nan 0.000 0.430 243 V N 2.548 122.452 119.914 -0.016 0.000 2.392 243 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 243 V C 2.797 178.884 176.094 -0.011 0.000 1.059 243 V CA 2.797 65.081 62.300 -0.027 0.000 1.051 243 V CB -0.484 31.328 31.823 -0.019 0.000 0.658 243 V HN 1.213 nan 8.190 nan 0.000 0.455 244 S N 0.740 116.440 115.700 0.001 0.000 2.465 244 S HA -0.098 4.372 4.470 -0.000 0.000 0.241 244 S C 1.751 176.354 174.600 0.006 0.000 1.000 244 S CA 1.268 59.472 58.200 0.006 0.000 0.964 244 S CB -0.536 62.670 63.200 0.010 0.000 0.763 244 S HN 0.599 nan 8.310 nan 0.000 0.512 245 G N 0.557 109.360 108.800 0.006 0.000 3.141 245 G HA2 0.432 4.392 3.960 -0.000 0.000 0.218 245 G HA3 0.432 4.392 3.960 -0.000 0.000 0.218 245 G C 0.318 175.219 174.900 0.002 0.000 1.170 245 G CA -0.375 44.731 45.100 0.010 0.000 0.769 245 G HN 0.595 nan 8.290 nan 0.000 0.546 246 I N 0.654 121.217 120.570 -0.011 0.000 2.621 246 I HA 0.193 4.362 4.170 -0.000 0.000 0.276 246 I C 1.136 177.246 176.117 -0.012 0.000 1.118 246 I CA -0.309 60.977 61.300 -0.024 0.000 1.159 246 I CB 1.474 39.437 38.000 -0.062 0.000 1.357 246 I HN 0.105 nan 8.210 nan 0.000 0.513 247 E N 5.148 125.347 120.200 -0.002 0.000 2.160 247 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 247 E C 1.921 178.526 176.600 0.007 0.000 0.991 247 E CA 1.416 57.819 56.400 0.004 0.000 0.810 247 E CB 0.285 29.988 29.700 0.006 0.000 0.742 247 E HN 0.666 nan 8.360 nan 0.000 0.466 248 K N 0.211 120.613 120.400 0.004 0.000 2.442 248 K HA -0.095 4.225 4.320 -0.000 0.000 0.198 248 K C 1.625 178.239 176.600 0.024 0.000 1.042 248 K CA 0.811 57.105 56.287 0.012 0.000 0.958 248 K CB -0.022 32.483 32.500 0.009 0.000 0.766 248 K HN 0.224 nan 8.250 nan 0.000 0.474 249 L N 1.415 122.650 121.223 0.019 0.000 2.607 249 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 249 L C 0.097 176.995 176.870 0.047 0.000 1.123 249 L CA -0.240 54.629 54.840 0.048 0.000 0.890 249 L CB 0.042 42.124 42.059 0.037 0.000 1.103 249 L HN 0.186 nan 8.230 nan 0.000 0.468 250 E N 0.580 120.798 120.200 0.030 0.000 2.415 250 E HA 0.146 4.496 4.350 -0.000 0.000 0.263 250 E C 1.104 177.721 176.600 0.029 0.000 0.995 250 E CA 0.729 57.145 56.400 0.026 0.000 0.915 250 E CB 0.510 30.220 29.700 0.018 0.000 0.951 250 E HN 0.318 nan 8.360 nan 0.000 0.449 251 G N 2.780 111.597 108.800 0.028 0.000 2.179 251 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 251 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 251 G C 0.672 175.591 174.900 0.031 0.000 0.977 251 G CA 0.353 45.468 45.100 0.025 0.000 0.641 251 G HN 0.516 nan 8.290 nan 0.000 0.533 252 L N -0.269 120.982 121.223 0.047 0.000 2.638 252 L HA 0.463 4.803 4.340 -0.000 0.000 0.232 252 L C 1.132 178.042 176.870 0.066 0.000 1.099 252 L CA 0.033 54.907 54.840 0.057 0.000 0.883 252 L CB 0.153 42.265 42.059 0.088 0.000 1.136 252 L HN 0.129 nan 8.230 nan 0.000 0.492 253 L N 1.225 122.492 121.223 0.074 0.000 2.334 253 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 253 L C -2.109 174.789 176.870 0.048 0.000 1.036 253 L CA -1.924 52.967 54.840 0.085 0.000 0.807 253 L CB 1.243 43.365 42.059 0.106 0.000 1.231 253 L HN -0.204 nan 8.230 nan 0.000 0.438 254 P HA 0.109 nan 4.420 nan 0.000 0.274 254 P C -0.109 177.206 177.300 0.025 0.000 1.246 254 P CA -0.361 62.751 63.100 0.021 0.000 0.795 254 P CB 0.992 32.697 31.700 0.009 0.000 1.006 255 E N 0.208 120.417 120.200 0.016 0.000 2.265 255 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 255 E C 1.044 177.652 176.600 0.015 0.000 0.996 255 E CA 1.212 57.621 56.400 0.014 0.000 0.832 255 E CB -0.120 29.586 29.700 0.009 0.000 0.756 255 E HN 0.572 nan 8.360 nan 0.000 0.491 256 D N 0.158 120.567 120.400 0.015 0.000 2.349 256 D HA -0.081 4.559 4.640 -0.000 0.000 0.224 256 D C 0.439 176.752 176.300 0.023 0.000 1.029 256 D CA 0.294 54.303 54.000 0.014 0.000 0.879 256 D CB -0.066 40.739 40.800 0.009 0.000 0.906 256 D HN 0.177 nan 8.370 nan 0.000 0.528 257 I N 1.070 121.661 120.570 0.036 0.000 2.620 257 I HA 0.379 4.548 4.170 -0.000 0.000 0.280 257 I C 0.895 177.032 176.117 0.034 0.000 1.143 257 I CA -0.822 60.506 61.300 0.047 0.000 1.163 257 I CB 1.285 39.345 38.000 0.100 0.000 1.461 257 I HN -0.102 nan 8.210 nan 0.000 0.530 258 G N 4.093 112.903 108.800 0.017 0.000 2.557 258 G HA2 0.312 4.272 3.960 -0.000 0.000 0.292 258 G HA3 0.312 4.272 3.960 -0.000 0.000 0.292 258 G C -1.456 173.450 174.900 0.009 0.000 1.237 258 G CA -0.947 44.161 45.100 0.014 0.000 0.978 258 G HN 0.262 nan 8.290 nan 0.000 0.498 259 P HA -0.050 nan 4.420 nan 0.000 0.219 259 P C 0.435 177.739 177.300 0.006 0.000 1.146 259 P CA 1.064 64.168 63.100 0.008 0.000 0.808 259 P CB 0.339 32.044 31.700 0.009 0.000 0.779 260 D N -1.004 119.399 120.400 0.005 0.000 2.340 260 D HA 0.041 4.681 4.640 -0.000 0.000 0.217 260 D C 0.547 176.843 176.300 -0.007 0.000 1.081 260 D CA 0.214 54.218 54.000 0.007 0.000 0.842 260 D CB -0.091 40.715 40.800 0.011 0.000 0.934 260 D HN 0.058 nan 8.370 nan 0.000 0.511 261 S N 1.577 117.266 115.700 -0.018 0.000 2.549 261 S HA 0.168 4.638 4.470 -0.000 0.000 0.283 261 S C -2.389 172.172 174.600 -0.065 0.000 1.320 261 S CA -1.099 57.072 58.200 -0.049 0.000 1.058 261 S CB 0.842 64.023 63.200 -0.031 0.000 0.882 261 S HN -0.145 nan 8.310 nan 0.000 0.498 262 P HA 0.292 nan 4.420 nan 0.000 0.272 262 P C -0.837 176.447 177.300 -0.027 0.000 1.230 262 P CA -0.267 62.758 63.100 -0.127 0.000 0.788 262 P CB 0.416 31.754 31.700 -0.603 0.000 0.949 263 M N 1.841 121.470 119.600 0.047 0.000 2.206 263 M HA 0.551 5.030 4.480 -0.000 0.000 0.272 263 M C -1.381 174.802 176.300 -0.194 0.000 1.012 263 M CA -0.740 54.503 55.300 -0.094 0.000 0.986 263 M CB 1.265 33.735 32.600 -0.216 0.000 1.740 263 M HN 0.329 nan 8.290 nan 0.000 0.472 264 A N 5.408 128.014 122.820 -0.356 0.000 2.511 264 A HA 0.594 4.913 4.320 -0.000 0.000 0.242 264 A C -0.506 176.763 177.584 -0.525 0.000 1.069 264 A CA -0.054 51.581 52.037 -0.670 0.000 0.763 264 A CB -0.139 18.428 19.000 -0.722 0.000 1.001 264 A HN 0.749 nan 8.150 nan 0.000 0.498 265 I N 2.575 122.789 120.570 -0.594 0.000 2.433 265 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 265 I C -0.098 175.839 176.117 -0.300 0.000 1.001 265 I CA -0.752 60.277 61.300 -0.451 0.000 1.119 265 I CB 1.551 39.235 38.000 -0.526 0.000 1.289 265 I HN 0.757 nan 8.210 nan 0.000 0.438 266 N N 4.798 123.375 118.700 -0.206 0.000 2.500 266 N HA 0.154 4.894 4.740 -0.000 0.000 0.236 266 N C 0.615 176.068 175.510 -0.095 0.000 1.022 266 N CA -0.254 52.712 53.050 -0.141 0.000 0.935 266 N CB 0.876 39.293 38.487 -0.116 0.000 1.147 266 N HN 0.555 nan 8.380 nan 0.000 0.512 267 C N 1.653 120.898 119.300 -0.091 0.000 2.440 267 C HA 0.062 4.522 4.460 -0.000 0.000 0.278 267 C C 0.588 175.577 174.990 -0.002 0.000 1.295 267 C CA 0.056 59.067 59.018 -0.011 0.000 1.738 267 C CB -0.983 26.752 27.740 -0.009 0.000 1.987 267 C HN 0.757 nan 8.230 nan 0.000 0.492 268 E N 0.071 120.222 120.200 -0.083 0.000 2.297 268 E HA -0.215 4.135 4.350 -0.000 0.000 0.228 268 E C 0.062 176.772 176.600 0.183 0.000 1.213 268 E CA 0.631 57.040 56.400 0.015 0.000 0.712 268 E CB -1.634 28.086 29.700 0.033 0.000 1.202 268 E HN 0.945 nan 8.360 nan 0.000 0.376 269 Y N -2.149 118.279 120.300 0.213 0.000 2.553 269 Y HA 0.388 4.938 4.550 -0.000 0.000 0.303 269 Y C 1.798 177.930 175.900 0.387 0.000 1.194 269 Y CA 0.007 58.271 58.100 0.274 0.000 1.305 269 Y CB -0.931 37.732 38.460 0.338 0.000 1.045 269 Y HN 0.020 nan 8.280 nan 0.000 0.514 270 G N 0.768 109.970 108.800 0.671 0.000 2.499 270 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.221 270 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.221 270 G C 1.509 176.629 174.900 0.367 0.000 1.109 270 G CA 1.237 46.639 45.100 0.504 0.000 0.749 270 G HN 0.560 nan 8.290 nan 0.000 0.568 271 S N -0.601 115.268 115.700 0.281 0.000 2.577 271 S HA 0.302 4.771 4.470 -0.000 0.000 0.219 271 S C 0.567 175.229 174.600 0.103 0.000 0.962 271 S CA -0.859 57.435 58.200 0.156 0.000 0.921 271 S CB -0.207 63.057 63.200 0.107 0.000 0.789 271 S HN 0.205 nan 8.310 nan 0.000 0.497 272 F N 3.912 123.833 119.950 -0.048 0.000 2.608 272 F HA 0.231 4.758 4.527 -0.000 0.000 0.380 272 F C 0.869 176.549 175.800 -0.199 0.000 1.083 272 F CA 0.170 57.971 58.000 -0.331 0.000 1.266 272 F CB -0.243 38.160 39.000 -0.994 0.000 1.076 272 F HN 0.318 nan 8.300 nan 0.000 0.574 273 D N 3.306 123.113 120.400 -0.988 0.000 2.981 273 D HA -0.266 4.373 4.640 -0.000 0.000 0.223 273 D C 0.730 176.809 176.300 -0.369 0.000 1.151 273 D CA 1.060 54.565 54.000 -0.825 0.000 0.827 273 D CB -1.468 38.661 40.800 -1.118 0.000 1.101 273 D HN 0.687 nan 8.370 nan 0.000 0.426 274 N N 0.651 119.179 118.700 -0.287 0.000 2.348 274 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 274 N C 1.677 176.828 175.510 -0.599 0.000 1.019 274 N CA 1.398 54.243 53.050 -0.341 0.000 0.880 274 N CB -0.221 38.145 38.487 -0.202 0.000 0.965 274 N HN 0.716 nan 8.380 nan 0.000 0.437 275 E N 0.714 120.687 120.200 -0.378 0.000 2.409 275 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 275 E C -0.561 175.878 176.600 -0.268 0.000 1.024 275 E CA 0.475 56.688 56.400 -0.312 0.000 0.861 275 E CB -0.957 28.649 29.700 -0.155 0.000 0.788 275 E HN 0.523 nan 8.360 nan 0.000 0.521 276 H N -0.604 118.375 119.070 -0.152 0.000 2.750 276 H HA -0.139 4.417 4.556 -0.000 0.000 0.327 276 H C 0.603 175.839 175.328 -0.153 0.000 1.199 276 H CA 0.253 56.213 56.048 -0.146 0.000 1.149 276 H CB -1.300 28.400 29.762 -0.103 0.000 1.543 276 H HN 0.243 nan 8.280 nan 0.000 0.427 277 L N 0.554 121.711 121.223 -0.110 0.000 2.433 277 L HA 0.118 4.457 4.340 -0.000 0.000 0.200 277 L C 1.994 178.763 176.870 -0.169 0.000 1.059 277 L CA 1.342 56.080 54.840 -0.170 0.000 0.835 277 L CB 0.303 42.184 42.059 -0.297 0.000 1.076 277 L HN 0.335 nan 8.230 nan 0.000 0.481 278 V N -2.996 116.808 119.914 -0.182 0.000 3.048 278 V HA 0.285 4.405 4.120 -0.000 0.000 0.241 278 V C 1.065 177.142 176.094 -0.029 0.000 1.129 278 V CA -0.240 62.002 62.300 -0.097 0.000 1.128 278 V CB -0.496 31.310 31.823 -0.028 0.000 0.849 278 V HN 0.085 nan 8.190 nan 0.000 0.475 279 L N 2.998 124.197 121.223 -0.040 0.000 2.456 279 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 279 L C -1.872 174.994 176.870 -0.006 0.000 1.189 279 L CA -1.215 53.643 54.840 0.029 0.000 0.846 279 L CB 0.334 42.426 42.059 0.055 0.000 1.111 279 L HN 0.188 nan 8.230 nan 0.000 0.475 280 P HA 0.162 nan 4.420 nan 0.000 0.225 280 P C -0.693 176.564 177.300 -0.072 0.000 1.830 280 P CA -0.358 62.719 63.100 -0.038 0.000 1.051 280 P CB 0.015 31.701 31.700 -0.023 0.000 1.929 281 R N 1.003 121.448 120.500 -0.092 0.000 2.449 281 R HA 0.252 4.592 4.340 -0.000 0.000 0.296 281 R C 1.289 177.495 176.300 -0.156 0.000 1.047 281 R CA 0.229 56.256 56.100 -0.122 0.000 1.018 281 R CB 0.303 30.494 30.300 -0.183 0.000 0.962 281 R HN 0.363 nan 8.270 nan 0.000 0.428 282 T N -1.305 113.153 114.554 -0.161 0.000 2.897 282 T HA 0.172 4.522 4.350 -0.000 0.000 0.278 282 T C 1.191 175.747 174.700 -0.240 0.000 0.981 282 T CA -0.994 60.972 62.100 -0.222 0.000 0.973 282 T CB 1.251 69.967 68.868 -0.253 0.000 1.092 282 T HN 0.643 nan 8.240 nan 0.000 0.543 283 K N -0.324 119.836 120.400 -0.399 0.000 2.211 283 K HA -0.183 4.136 4.320 -0.000 0.000 0.204 283 K C 1.499 177.838 176.600 -0.435 0.000 1.047 283 K CA 1.570 57.585 56.287 -0.454 0.000 0.935 283 K CB -0.731 31.439 32.500 -0.550 0.000 0.728 283 K HN 0.650 nan 8.250 nan 0.000 0.452 284 Y N 2.447 122.739 120.300 -0.013 0.000 2.220 284 Y HA -0.077 4.473 4.550 0.000 0.000 0.291 284 Y C 1.991 177.900 175.900 0.015 0.000 1.129 284 Y CA 1.017 59.138 58.100 0.035 0.000 1.161 284 Y CB -0.381 38.154 38.460 0.125 0.000 0.997 284 Y HN 0.116 nan 8.280 nan 0.000 0.522 285 D N -0.203 120.266 120.400 0.115 0.000 2.178 285 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 285 D C 2.262 178.528 176.300 -0.056 0.000 0.980 285 D CA 1.302 55.315 54.000 0.021 0.000 0.842 285 D CB -0.204 40.586 40.800 -0.016 0.000 0.948 285 D HN 0.220 nan 8.370 nan 0.000 0.472 286 V N 1.463 121.319 119.914 -0.096 0.000 2.358 286 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 286 V C 2.556 178.616 176.094 -0.055 0.000 1.047 286 V CA 1.021 63.252 62.300 -0.114 0.000 1.035 286 V CB -0.301 31.437 31.823 -0.141 0.000 0.658 286 V HN 0.140 nan 8.190 nan 0.000 0.452 287 I N -0.332 120.221 120.570 -0.028 0.000 2.142 287 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 287 I C 2.309 178.456 176.117 0.051 0.000 1.078 287 I CA 1.877 63.187 61.300 0.016 0.000 1.343 287 I CB -0.359 37.666 38.000 0.041 0.000 1.046 287 I HN 0.214 nan 8.210 nan 0.000 0.405 288 I N 0.633 121.242 120.570 0.066 0.000 2.145 288 I HA -0.386 3.784 4.170 -0.000 0.000 0.244 288 I C 2.298 178.467 176.117 0.088 0.000 1.075 288 I CA 1.831 63.194 61.300 0.106 0.000 1.332 288 I CB -0.484 37.568 38.000 0.088 0.000 1.033 288 I HN 0.334 nan 8.210 nan 0.000 0.410 289 D N 0.713 121.121 120.400 0.013 0.000 2.097 289 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 289 D C 2.087 178.415 176.300 0.046 0.000 0.984 289 D CA 1.402 55.408 54.000 0.010 0.000 0.826 289 D CB -0.027 40.747 40.800 -0.043 0.000 0.973 289 D HN 0.332 nan 8.370 nan 0.000 0.460 290 E N 0.012 120.232 120.200 0.034 0.000 2.160 290 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 290 E C 1.674 178.314 176.600 0.066 0.000 0.991 290 E CA 0.919 57.344 56.400 0.042 0.000 0.810 290 E CB -0.051 29.664 29.700 0.025 0.000 0.742 290 E HN 0.523 nan 8.360 nan 0.000 0.466 291 E N 0.840 121.095 120.200 0.092 0.000 2.489 291 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 291 E C 0.620 177.315 176.600 0.159 0.000 1.057 291 E CA -0.053 56.420 56.400 0.122 0.000 0.866 291 E CB 0.366 30.151 29.700 0.141 0.000 0.916 291 E HN 0.076 nan 8.360 nan 0.000 0.500 292 S N 1.004 116.798 115.700 0.157 0.000 2.614 292 S HA 0.135 4.605 4.470 -0.000 0.000 0.265 292 S C -1.794 172.873 174.600 0.111 0.000 1.303 292 S CA -1.222 57.081 58.200 0.170 0.000 1.000 292 S CB 1.192 64.498 63.200 0.177 0.000 0.935 292 S HN -0.264 nan 8.310 nan 0.000 0.551 293 P HA -0.006 nan 4.420 nan 0.000 0.219 293 P C 0.056 177.390 177.300 0.057 0.000 1.146 293 P CA 1.102 64.239 63.100 0.061 0.000 0.808 293 P CB 0.072 31.796 31.700 0.041 0.000 0.779 294 R N -1.208 119.331 120.500 0.065 0.000 2.629 294 R HA 0.285 4.625 4.340 -0.000 0.000 0.275 294 R C -2.720 173.617 176.300 0.062 0.000 1.719 294 R CA -1.886 54.248 56.100 0.056 0.000 1.472 294 R CB 1.122 31.453 30.300 0.051 0.000 1.237 294 R HN 0.029 nan 8.270 nan 0.000 0.589 295 P HA -0.060 nan 4.420 nan 0.000 0.261 295 P C 0.841 178.184 177.300 0.071 0.000 1.183 295 P CA 1.284 64.423 63.100 0.064 0.000 0.761 295 P CB 0.751 32.484 31.700 0.055 0.000 0.785 296 G N 1.398 110.262 108.800 0.107 0.000 2.217 296 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 296 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 296 G C 0.176 175.111 174.900 0.059 0.000 0.990 296 G CA -0.324 44.850 45.100 0.123 0.000 0.627 296 G HN 0.507 nan 8.290 nan 0.000 0.522 297 Q N -0.189 119.648 119.800 0.062 0.000 2.193 297 Q HA 0.574 4.914 4.340 -0.000 0.000 0.246 297 Q C 0.779 176.824 176.000 0.075 0.000 0.959 297 Q CA -0.385 55.448 55.803 0.051 0.000 0.904 297 Q CB 0.677 29.445 28.738 0.049 0.000 1.238 297 Q HN 0.384 nan 8.270 nan 0.000 0.469 298 Q N -0.887 118.962 119.800 0.081 0.000 2.468 298 Q HA -0.247 4.092 4.340 -0.000 0.000 0.289 298 Q C 0.622 176.692 176.000 0.116 0.000 1.299 298 Q CA 0.857 56.727 55.803 0.112 0.000 0.838 298 Q CB -2.200 26.607 28.738 0.115 0.000 1.195 298 Q HN 0.808 nan 8.270 nan 0.000 0.456 299 A N -0.237 122.655 122.820 0.119 0.000 1.902 299 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 299 A C 1.564 179.241 177.584 0.154 0.000 1.181 299 A CA 1.549 53.662 52.037 0.128 0.000 0.623 299 A CB -0.482 18.608 19.000 0.149 0.000 0.818 299 A HN 0.405 nan 8.150 nan 0.000 0.443 300 F N 0.746 120.717 119.950 0.035 0.000 2.146 300 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 300 F C 2.194 178.072 175.800 0.130 0.000 1.096 300 F CA 1.708 59.764 58.000 0.092 0.000 1.275 300 F CB -0.387 38.711 39.000 0.165 0.000 1.008 300 F HN 0.470 nan 8.300 nan 0.000 0.480 301 E N 0.545 120.835 120.200 0.150 0.000 2.070 301 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 301 E C 2.130 178.769 176.600 0.064 0.000 1.004 301 E CA 1.860 58.318 56.400 0.096 0.000 0.805 301 E CB -0.183 29.628 29.700 0.185 0.000 0.744 301 E HN 0.428 nan 8.360 nan 0.000 0.451 302 K N -0.513 119.869 120.400 -0.032 0.000 2.152 302 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 302 K C 2.018 178.507 176.600 -0.185 0.000 1.048 302 K CA 1.389 57.468 56.287 -0.346 0.000 0.933 302 K CB -0.021 32.230 32.500 -0.415 0.000 0.721 302 K HN 0.267 nan 8.250 nan 0.000 0.447 303 M N 0.063 119.617 119.600 -0.077 0.000 2.556 303 M HA -0.004 4.475 4.480 -0.000 0.000 0.245 303 M C 1.570 177.837 176.300 -0.054 0.000 1.128 303 M CA 1.099 56.381 55.300 -0.031 0.000 1.069 303 M CB 0.035 32.652 32.600 0.027 0.000 1.469 303 M HN 0.234 nan 8.290 nan 0.000 0.494 304 T N -4.873 109.603 114.554 -0.130 0.000 2.969 304 T HA 0.132 4.482 4.350 -0.000 0.000 0.258 304 T C 0.875 175.576 174.700 0.002 0.000 0.962 304 T CA -0.073 61.946 62.100 -0.136 0.000 0.903 304 T CB 0.222 68.834 68.868 -0.427 0.000 1.177 304 T HN 0.137 nan 8.240 nan 0.000 0.511 305 S N 0.680 116.447 115.700 0.112 0.000 2.572 305 S HA 0.464 4.934 4.470 -0.000 0.000 0.279 305 S C 1.744 176.447 174.600 0.172 0.000 1.341 305 S CA 0.120 58.427 58.200 0.179 0.000 1.043 305 S CB 0.594 64.005 63.200 0.352 0.000 0.887 305 S HN 0.503 nan 8.310 nan 0.000 0.516 306 G N 2.460 111.318 108.800 0.097 0.000 2.509 306 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 306 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 306 G C 1.020 175.977 174.900 0.096 0.000 1.124 306 G CA 0.558 45.702 45.100 0.073 0.000 0.776 306 G HN 0.892 nan 8.290 nan 0.000 0.547 307 Y N 0.593 120.854 120.300 -0.066 0.000 2.256 307 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 307 Y C 1.765 177.541 175.900 -0.207 0.000 1.155 307 Y CA 1.282 59.242 58.100 -0.232 0.000 1.203 307 Y CB 0.007 38.174 38.460 -0.489 0.000 0.980 307 Y HN 0.321 nan 8.280 nan 0.000 0.530 308 Y N -1.292 119.071 120.300 0.105 0.000 2.458 308 Y HA 0.119 4.669 4.550 -0.000 0.000 0.256 308 Y C 1.803 177.709 175.900 0.010 0.000 1.159 308 Y CA -0.100 58.053 58.100 0.088 0.000 1.261 308 Y CB 0.009 38.580 38.460 0.184 0.000 1.119 308 Y HN 0.026 nan 8.280 nan 0.000 0.524 309 L N -0.859 120.433 121.223 0.115 0.000 2.093 309 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 309 L C 2.523 179.410 176.870 0.029 0.000 1.085 309 L CA 1.403 56.291 54.840 0.080 0.000 0.755 309 L CB -0.814 41.292 42.059 0.078 0.000 0.904 309 L HN 0.353 nan 8.230 nan 0.000 0.435 310 G N -0.214 108.583 108.800 -0.004 0.000 2.408 310 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.217 310 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.217 310 G C 1.475 176.280 174.900 -0.157 0.000 1.150 310 G CA 0.662 45.722 45.100 -0.067 0.000 0.776 310 G HN 0.312 nan 8.290 nan 0.000 0.542 311 E N 0.669 120.753 120.200 -0.193 0.000 2.106 311 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 311 E C 2.359 178.876 176.600 -0.138 0.000 0.984 311 E CA 0.644 56.867 56.400 -0.294 0.000 0.806 311 E CB -0.349 29.033 29.700 -0.531 0.000 0.750 311 E HN 0.504 nan 8.360 nan 0.000 0.458 312 I N 0.014 120.560 120.570 -0.039 0.000 2.208 312 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 312 I C 2.471 178.511 176.117 -0.128 0.000 1.097 312 I CA 1.325 62.619 61.300 -0.010 0.000 1.363 312 I CB -0.285 37.742 38.000 0.046 0.000 1.051 312 I HN 0.224 nan 8.210 nan 0.000 0.413 313 M N -0.420 119.101 119.600 -0.132 0.000 2.117 313 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 313 M C 2.525 178.761 176.300 -0.106 0.000 1.065 313 M CA 1.579 56.799 55.300 -0.134 0.000 1.114 313 M CB -0.526 32.045 32.600 -0.047 0.000 1.361 313 M HN 0.154 nan 8.290 nan 0.000 0.408 314 R N 1.082 121.512 120.500 -0.117 0.000 2.096 314 R HA -0.167 4.172 4.340 -0.000 0.000 0.240 314 R C 1.977 178.239 176.300 -0.062 0.000 1.139 314 R CA 1.613 57.652 56.100 -0.100 0.000 0.952 314 R CB -0.359 29.832 30.300 -0.182 0.000 0.854 314 R HN 0.360 nan 8.270 nan 0.000 0.436 315 L N 0.014 121.190 121.223 -0.079 0.000 2.141 315 L HA -0.126 4.213 4.340 -0.000 0.000 0.209 315 L C 2.405 179.217 176.870 -0.098 0.000 1.094 315 L CA 0.634 55.476 54.840 0.004 0.000 0.763 315 L CB -0.186 41.954 42.059 0.134 0.000 0.908 315 L HN 0.087 nan 8.230 nan 0.000 0.437 316 V N 0.097 119.772 119.914 -0.397 0.000 2.307 316 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 316 V C 2.379 178.378 176.094 -0.159 0.000 1.045 316 V CA 1.551 63.542 62.300 -0.514 0.000 1.024 316 V CB -0.360 31.137 31.823 -0.544 0.000 0.651 316 V HN 0.332 nan 8.190 nan 0.000 0.449 317 L N -0.749 120.424 121.223 -0.082 0.000 2.042 317 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 317 L C 2.451 179.374 176.870 0.088 0.000 1.076 317 L CA 1.506 56.345 54.840 -0.001 0.000 0.749 317 L CB -0.609 41.539 42.059 0.148 0.000 0.893 317 L HN 0.298 nan 8.230 nan 0.000 0.432 318 L N -0.332 120.959 121.223 0.114 0.000 2.046 318 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 318 L C 2.343 179.341 176.870 0.215 0.000 1.077 318 L CA 1.262 56.207 54.840 0.176 0.000 0.747 318 L CB -0.456 41.679 42.059 0.125 0.000 0.896 318 L HN 0.309 nan 8.230 nan 0.000 0.432 319 D N 0.040 120.547 120.400 0.178 0.000 2.117 319 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 319 D C 2.286 178.698 176.300 0.186 0.000 0.982 319 D CA 1.186 55.311 54.000 0.207 0.000 0.828 319 D CB 0.029 41.018 40.800 0.315 0.000 0.967 319 D HN 0.203 nan 8.370 nan 0.000 0.464 320 L N -0.501 120.806 121.223 0.140 0.000 2.093 320 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 320 L C 2.368 179.334 176.870 0.161 0.000 1.085 320 L CA 0.958 55.891 54.840 0.156 0.000 0.755 320 L CB -0.542 41.517 42.059 -0.001 0.000 0.904 320 L HN 0.140 nan 8.230 nan 0.000 0.435 321 Y N 1.102 121.410 120.300 0.013 0.000 2.163 321 Y HA -0.272 4.277 4.550 -0.000 0.000 0.288 321 Y C 2.238 178.165 175.900 0.045 0.000 1.136 321 Y CA 1.734 59.852 58.100 0.030 0.000 1.147 321 Y CB -0.198 38.329 38.460 0.112 0.000 0.987 321 Y HN 0.184 nan 8.280 nan 0.000 0.509 322 D N -0.436 120.013 120.400 0.080 0.000 2.182 322 D HA -0.150 4.489 4.640 -0.000 0.000 0.201 322 D C 2.033 178.274 176.300 -0.098 0.000 0.986 322 D CA 1.669 55.653 54.000 -0.027 0.000 0.847 322 D CB -0.252 40.612 40.800 0.106 0.000 0.942 322 D HN 0.321 nan 8.370 nan 0.000 0.467 323 S N -1.057 114.626 115.700 -0.028 0.000 2.603 323 S HA 0.247 4.717 4.470 -0.000 0.000 0.220 323 S C 1.531 175.907 174.600 -0.373 0.000 0.967 323 S CA 0.561 58.716 58.200 -0.075 0.000 0.920 323 S CB 0.571 63.898 63.200 0.210 0.000 0.773 323 S HN 0.452 nan 8.310 nan 0.000 0.529 324 G N 0.548 109.132 108.800 -0.359 0.000 2.136 324 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 324 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 324 G C 0.416 175.049 174.900 -0.445 0.000 0.989 324 G CA 0.140 44.979 45.100 -0.435 0.000 0.682 324 G HN 0.530 nan 8.290 nan 0.000 0.522 325 F N 0.441 120.319 119.950 -0.120 0.000 2.446 325 F HA 0.421 4.947 4.527 -0.000 0.000 0.292 325 F C 1.737 177.465 175.800 -0.120 0.000 1.096 325 F CA 1.037 58.974 58.000 -0.104 0.000 1.438 325 F CB 0.202 39.141 39.000 -0.102 0.000 1.107 325 F HN 0.462 nan 8.300 nan 0.000 0.546 326 I N -6.185 114.391 120.570 0.009 0.000 3.074 326 I HA 0.408 4.578 4.170 -0.000 0.000 0.310 326 I C -0.664 175.504 176.117 0.084 0.000 1.153 326 I CA -1.266 59.958 61.300 -0.126 0.000 0.993 326 I CB 1.805 39.459 38.000 -0.576 0.000 1.237 326 I HN -0.125 nan 8.210 nan 0.000 0.443 327 F N 1.047 121.089 119.950 0.154 0.000 3.091 327 F HA -0.204 4.322 4.527 -0.000 0.000 0.288 327 F C 1.314 177.266 175.800 0.253 0.000 0.907 327 F CA 0.508 58.622 58.000 0.190 0.000 1.028 327 F CB -2.300 36.831 39.000 0.219 0.000 1.022 327 F HN 0.706 nan 8.300 nan 0.000 0.665 328 K N 0.161 120.741 120.400 0.300 0.000 2.097 328 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 328 K C 1.449 178.160 176.600 0.184 0.000 1.049 328 K CA 1.934 58.325 56.287 0.174 0.000 0.933 328 K CB -0.128 32.411 32.500 0.066 0.000 0.717 328 K HN 0.475 nan 8.250 nan 0.000 0.442 329 D N 0.067 120.567 120.400 0.167 0.000 2.305 329 D HA -0.067 4.573 4.640 -0.000 0.000 0.206 329 D C 0.510 176.884 176.300 0.124 0.000 0.974 329 D CA 0.406 54.477 54.000 0.119 0.000 0.871 329 D CB -0.052 40.797 40.800 0.080 0.000 0.947 329 D HN -0.021 nan 8.370 nan 0.000 0.516 330 Q N 0.721 120.616 119.800 0.159 0.000 2.312 330 Q HA 0.171 4.511 4.340 -0.000 0.000 0.236 330 Q C -0.237 175.790 176.000 0.044 0.000 0.965 330 Q CA -0.104 55.742 55.803 0.071 0.000 0.894 330 Q CB 0.844 29.586 28.738 0.006 0.000 1.225 330 Q HN 0.149 nan 8.270 nan 0.000 0.478 331 D N 1.735 122.124 120.400 -0.017 0.000 2.380 331 D HA 0.155 4.795 4.640 -0.000 0.000 0.230 331 D C 0.263 176.495 176.300 -0.113 0.000 1.154 331 D CA -0.474 53.502 54.000 -0.041 0.000 0.859 331 D CB 0.322 41.106 40.800 -0.027 0.000 1.045 331 D HN 0.470 nan 8.370 nan 0.000 0.495 332 I N 1.395 121.851 120.570 -0.190 0.000 3.891 332 I HA 0.120 4.290 4.170 -0.000 0.000 0.331 332 I C 1.792 177.801 176.117 -0.180 0.000 1.406 332 I CA -0.335 60.808 61.300 -0.261 0.000 1.139 332 I CB -0.196 37.498 38.000 -0.510 0.000 1.056 332 I HN 0.199 nan 8.210 nan 0.000 0.399 333 S N 1.595 117.225 115.700 -0.117 0.000 2.383 333 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 333 S C 1.850 176.405 174.600 -0.075 0.000 1.030 333 S CA 1.308 59.461 58.200 -0.078 0.000 1.002 333 S CB -0.496 62.675 63.200 -0.049 0.000 0.829 333 S HN 0.642 nan 8.310 nan 0.000 0.467 334 K N 0.267 120.616 120.400 -0.085 0.000 2.211 334 K HA 0.114 4.433 4.320 -0.000 0.000 0.203 334 K C 1.880 178.417 176.600 -0.105 0.000 1.050 334 K CA 0.902 57.137 56.287 -0.086 0.000 0.945 334 K CB -0.348 32.100 32.500 -0.087 0.000 0.732 334 K HN 0.282 nan 8.250 nan 0.000 0.451 335 L N 1.593 122.748 121.223 -0.114 0.000 2.376 335 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 335 L C 1.275 178.095 176.870 -0.082 0.000 1.133 335 L CA 1.629 56.406 54.840 -0.105 0.000 0.816 335 L CB -0.049 41.971 42.059 -0.064 0.000 0.933 335 L HN -0.026 nan 8.230 nan 0.000 0.449 336 K N -0.428 119.931 120.400 -0.068 0.000 2.459 336 K HA -0.005 4.315 4.320 -0.000 0.000 0.193 336 K C 0.419 176.997 176.600 -0.037 0.000 1.030 336 K CA -0.014 56.249 56.287 -0.040 0.000 1.026 336 K CB 0.115 32.599 32.500 -0.026 0.000 0.809 336 K HN 0.303 nan 8.250 nan 0.000 0.504 337 E N 1.830 121.999 120.200 -0.053 0.000 2.180 337 E HA 0.175 4.525 4.350 -0.000 0.000 0.283 337 E C -0.780 175.788 176.600 -0.053 0.000 1.061 337 E CA -0.514 55.863 56.400 -0.038 0.000 0.861 337 E CB 0.694 30.371 29.700 -0.038 0.000 1.056 337 E HN 0.156 nan 8.360 nan 0.000 0.407 338 A N 4.418 127.228 122.820 -0.016 0.000 2.567 338 A HA -0.040 4.279 4.320 -0.000 0.000 0.240 338 A C -0.251 177.350 177.584 0.029 0.000 1.053 338 A CA 0.428 52.443 52.037 -0.038 0.000 0.755 338 A CB -0.343 18.708 19.000 0.086 0.000 0.978 338 A HN 0.964 nan 8.150 nan 0.000 0.507 339 Y N -0.456 119.798 120.300 -0.076 0.000 4.798 339 Y HA -0.254 4.296 4.550 -0.000 0.000 0.237 339 Y C 1.575 177.381 175.900 -0.157 0.000 1.017 339 Y CA 0.953 58.970 58.100 -0.138 0.000 2.010 339 Y CB -2.061 36.329 38.460 -0.116 0.000 1.582 339 Y HN 0.525 nan 8.280 nan 0.000 0.621 340 V N 0.382 120.228 119.914 -0.113 0.000 2.594 340 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 340 V C 1.219 177.135 176.094 -0.297 0.000 1.069 340 V CA 2.116 64.328 62.300 -0.146 0.000 1.082 340 V CB -0.153 31.574 31.823 -0.160 0.000 0.680 340 V HN 0.302 nan 8.190 nan 0.000 0.469 341 M N 2.054 121.381 119.600 -0.456 0.000 2.111 341 M HA 0.295 4.775 4.480 -0.000 0.000 0.351 341 M C -0.207 175.924 176.300 -0.281 0.000 1.214 341 M CA -0.532 54.327 55.300 -0.735 0.000 1.120 341 M CB 0.812 32.870 32.600 -0.904 0.000 1.443 341 M HN 0.387 nan 8.290 nan 0.000 0.429 342 D N 1.252 121.629 120.400 -0.039 0.000 2.478 342 D HA 0.173 4.813 4.640 -0.000 0.000 0.274 342 D C 0.775 177.132 176.300 0.095 0.000 1.234 342 D CA -0.512 53.495 54.000 0.012 0.000 1.069 342 D CB 0.145 40.973 40.800 0.046 0.000 1.113 342 D HN 0.388 nan 8.370 nan 0.000 0.571 343 T N -1.138 113.460 114.554 0.074 0.000 3.007 343 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 343 T C 1.757 176.544 174.700 0.145 0.000 1.107 343 T CA 1.399 63.577 62.100 0.128 0.000 1.118 343 T CB -0.515 68.430 68.868 0.129 0.000 0.889 343 T HN 0.560 nan 8.240 nan 0.000 0.506 344 S N 0.577 116.344 115.700 0.112 0.000 2.419 344 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 344 S C 1.684 176.267 174.600 -0.027 0.000 1.016 344 S CA 0.547 58.754 58.200 0.012 0.000 0.974 344 S CB -0.698 62.473 63.200 -0.048 0.000 0.786 344 S HN 0.498 nan 8.310 nan 0.000 0.492 345 Y N 3.041 123.322 120.300 -0.031 0.000 2.070 345 Y HA 0.042 4.592 4.550 0.000 0.000 0.279 345 Y C -0.207 175.706 175.900 0.022 0.000 1.134 345 Y CA 1.344 59.427 58.100 -0.029 0.000 1.113 345 Y CB -1.761 36.656 38.460 -0.072 0.000 0.981 345 Y HN 0.284 nan 8.280 nan 0.000 0.487 346 P HA -0.100 nan 4.420 nan 0.000 0.220 346 P C 1.444 178.773 177.300 0.049 0.000 1.148 346 P CA 1.859 65.068 63.100 0.182 0.000 0.803 346 P CB 0.033 31.898 31.700 0.275 0.000 0.782 347 S N 0.505 116.172 115.700 -0.055 0.000 2.348 347 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 347 S C 1.904 176.378 174.600 -0.210 0.000 1.033 347 S CA 1.332 59.321 58.200 -0.352 0.000 1.010 347 S CB -0.565 62.461 63.200 -0.291 0.000 0.891 347 S HN 0.279 nan 8.310 nan 0.000 0.442 348 K N 0.704 121.028 120.400 -0.128 0.000 2.097 348 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 348 K C 1.992 178.561 176.600 -0.053 0.000 1.050 348 K CA 1.054 57.278 56.287 -0.106 0.000 0.938 348 K CB -0.303 32.118 32.500 -0.132 0.000 0.718 348 K HN 0.322 nan 8.250 nan 0.000 0.442 349 I N 1.297 121.865 120.570 -0.003 0.000 2.252 349 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 349 I C 2.139 178.259 176.117 0.006 0.000 1.102 349 I CA 1.281 62.610 61.300 0.048 0.000 1.385 349 I CB -0.200 37.872 38.000 0.120 0.000 1.064 349 I HN 0.184 nan 8.210 nan 0.000 0.414 350 E N 0.347 120.533 120.200 -0.023 0.000 2.204 350 E HA -0.249 4.100 4.350 -0.000 0.000 0.195 350 E C 1.152 177.709 176.600 -0.073 0.000 0.990 350 E CA 1.140 57.517 56.400 -0.038 0.000 0.821 350 E CB -0.105 29.571 29.700 -0.041 0.000 0.750 350 E HN 0.409 nan 8.360 nan 0.000 0.477 351 D N 0.780 121.118 120.400 -0.103 0.000 2.349 351 D HA -0.066 4.574 4.640 -0.000 0.000 0.215 351 D C 0.062 176.294 176.300 -0.114 0.000 1.016 351 D CA 0.134 54.066 54.000 -0.113 0.000 0.870 351 D CB 0.030 40.753 40.800 -0.128 0.000 0.917 351 D HN -0.068 nan 8.370 nan 0.000 0.524 352 D N 0.281 120.634 120.400 -0.078 0.000 2.451 352 D HA -0.043 4.597 4.640 -0.000 0.000 0.254 352 D C -1.587 174.601 176.300 -0.187 0.000 1.204 352 D CA -1.128 52.826 54.000 -0.076 0.000 0.896 352 D CB 1.387 42.199 40.800 0.020 0.000 1.136 352 D HN 0.146 nan 8.370 nan 0.000 0.499 353 P HA 0.060 nan 4.420 nan 0.000 0.255 353 P C -0.143 176.843 177.300 -0.525 0.000 1.248 353 P CA -0.059 62.718 63.100 -0.537 0.000 0.807 353 P CB 0.046 31.312 31.700 -0.724 0.000 1.150 354 F N 0.649 120.593 119.950 -0.010 0.000 2.399 354 F HA 0.246 4.773 4.527 -0.000 0.000 0.334 354 F C 1.854 177.650 175.800 -0.007 0.000 1.097 354 F CA -0.840 57.155 58.000 -0.008 0.000 1.076 354 F CB 0.932 39.927 39.000 -0.008 0.000 1.162 354 F HN -0.310 nan 8.300 nan 0.000 0.495 355 E N 1.383 121.702 120.200 0.197 0.000 2.150 355 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 355 E C 1.462 178.117 176.600 0.092 0.000 0.985 355 E CA 1.003 57.464 56.400 0.101 0.000 0.814 355 E CB -0.309 29.434 29.700 0.072 0.000 0.752 355 E HN 0.624 nan 8.360 nan 0.000 0.466 356 N N 0.973 119.739 118.700 0.111 0.000 2.398 356 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 356 N C 0.566 176.120 175.510 0.074 0.000 1.122 356 N CA 0.012 53.098 53.050 0.061 0.000 0.866 356 N CB -0.202 38.295 38.487 0.017 0.000 0.970 356 N HN 0.089 nan 8.380 nan 0.000 0.462 357 L N 0.203 121.512 121.223 0.144 0.000 3.601 357 L HA -0.175 4.165 4.340 -0.000 0.000 0.469 357 L C 1.268 178.213 176.870 0.125 0.000 1.294 357 L CA 0.289 55.212 54.840 0.139 0.000 0.829 357 L CB -1.065 41.035 42.059 0.068 0.000 1.628 357 L HN 0.258 nan 8.230 nan 0.000 0.868 358 E N 0.361 120.647 120.200 0.143 0.000 2.152 358 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 358 E C 1.267 177.922 176.600 0.091 0.000 0.983 358 E CA 1.524 57.939 56.400 0.024 0.000 0.818 358 E CB 0.265 29.852 29.700 -0.188 0.000 0.758 358 E HN 0.606 nan 8.360 nan 0.000 0.467 359 D N -0.319 120.206 120.400 0.208 0.000 2.117 359 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 359 D C 1.803 178.163 176.300 0.100 0.000 0.987 359 D CA 1.419 55.505 54.000 0.142 0.000 0.829 359 D CB -0.410 40.471 40.800 0.136 0.000 0.961 359 D HN 0.150 nan 8.370 nan 0.000 0.460 360 T N 0.437 115.064 114.554 0.121 0.000 2.821 360 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 360 T C 1.464 176.282 174.700 0.195 0.000 1.046 360 T CA 1.261 63.460 62.100 0.166 0.000 1.139 360 T CB -0.224 68.715 68.868 0.118 0.000 0.871 360 T HN 0.079 nan 8.240 nan 0.000 0.454 361 D N 1.232 121.694 120.400 0.104 0.000 2.092 361 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 361 D C 1.940 178.299 176.300 0.098 0.000 0.994 361 D CA 1.236 55.284 54.000 0.080 0.000 0.828 361 D CB -0.435 40.383 40.800 0.030 0.000 0.963 361 D HN 0.251 nan 8.370 nan 0.000 0.450 362 D N -1.082 119.355 120.400 0.063 0.000 2.178 362 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 362 D C 2.064 178.382 176.300 0.030 0.000 0.974 362 D CA 0.447 54.466 54.000 0.032 0.000 0.841 362 D CB -0.222 40.583 40.800 0.008 0.000 0.953 362 D HN 0.227 nan 8.370 nan 0.000 0.478 363 L N -0.660 120.592 121.223 0.049 0.000 2.005 363 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 363 L C 1.907 178.763 176.870 -0.024 0.000 1.072 363 L CA 1.654 56.464 54.840 -0.050 0.000 0.744 363 L CB -0.906 41.107 42.059 -0.077 0.000 0.895 363 L HN -0.017 nan 8.230 nan 0.000 0.433 364 F N 0.297 120.242 119.950 -0.008 0.000 2.113 364 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 364 F C 2.432 178.202 175.800 -0.051 0.000 1.103 364 F CA 1.643 59.638 58.000 -0.008 0.000 1.248 364 F CB -0.554 38.421 39.000 -0.042 0.000 0.999 364 F HN 0.029 nan 8.300 nan 0.000 0.475 365 K N -0.550 119.924 120.400 0.122 0.000 2.032 365 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 365 K C 2.000 178.602 176.600 0.004 0.000 1.048 365 K CA 2.061 58.370 56.287 0.037 0.000 0.927 365 K CB -0.664 31.851 32.500 0.025 0.000 0.712 365 K HN 0.195 nan 8.250 nan 0.000 0.441 366 T N 1.100 115.652 114.554 -0.004 0.000 2.812 366 T HA -0.025 4.325 4.350 -0.000 0.000 0.264 366 T C 1.517 176.198 174.700 -0.031 0.000 1.042 366 T CA 1.049 63.136 62.100 -0.022 0.000 1.140 366 T CB -0.055 68.794 68.868 -0.030 0.000 0.870 366 T HN 0.209 nan 8.240 nan 0.000 0.445 367 N N 0.509 119.183 118.700 -0.042 0.000 2.432 367 N HA 0.212 4.952 4.740 -0.000 0.000 0.174 367 N C 1.350 176.839 175.510 -0.035 0.000 1.037 367 N CA 0.530 53.562 53.050 -0.029 0.000 0.892 367 N CB 0.399 38.880 38.487 -0.011 0.000 1.049 367 N HN 0.320 nan 8.380 nan 0.000 0.442 368 L N -0.227 120.955 121.223 -0.067 0.000 2.817 368 L HA 0.245 4.585 4.340 -0.000 0.000 0.248 368 L C 0.248 177.069 176.870 -0.082 0.000 1.133 368 L CA -0.013 54.767 54.840 -0.099 0.000 0.935 368 L CB -0.003 41.946 42.059 -0.184 0.000 1.266 368 L HN 0.100 nan 8.230 nan 0.000 0.535 369 N N 1.142 119.809 118.700 -0.054 0.000 2.747 369 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 369 N C -0.328 175.139 175.510 -0.073 0.000 1.107 369 N CA 0.028 53.048 53.050 -0.051 0.000 0.707 369 N CB -0.421 38.035 38.487 -0.051 0.000 1.054 369 N HN 0.279 nan 8.380 nan 0.000 0.555 370 I N 1.328 121.852 120.570 -0.078 0.000 2.389 370 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 370 I C 0.163 176.223 176.117 -0.095 0.000 0.999 370 I CA -0.569 60.636 61.300 -0.159 0.000 1.129 370 I CB 1.539 39.336 38.000 -0.338 0.000 1.288 370 I HN 0.030 nan 8.210 nan 0.000 0.444 371 E N 4.661 124.809 120.200 -0.086 0.000 2.301 371 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 371 E C -0.425 176.154 176.600 -0.034 0.000 1.030 371 E CA -0.337 56.041 56.400 -0.036 0.000 0.852 371 E CB 1.730 31.424 29.700 -0.010 0.000 1.060 371 E HN 0.617 nan 8.360 nan 0.000 0.401 372 T N -1.093 113.459 114.554 -0.004 0.000 2.907 372 T HA 0.425 4.775 4.350 -0.000 0.000 0.292 372 T C 0.166 174.890 174.700 0.040 0.000 1.043 372 T CA -1.076 61.049 62.100 0.041 0.000 1.003 372 T CB 1.560 70.420 68.868 -0.014 0.000 1.084 372 T HN 0.436 nan 8.240 nan 0.000 0.483 373 T N -0.849 113.740 114.554 0.058 0.000 2.849 373 T HA 0.347 4.697 4.350 -0.000 0.000 0.284 373 T C 1.415 176.122 174.700 0.013 0.000 1.004 373 T CA -0.321 61.798 62.100 0.031 0.000 1.021 373 T CB 1.256 70.144 68.868 0.034 0.000 1.013 373 T HN 0.600 nan 8.240 nan 0.000 0.527 374 V N 1.962 121.879 119.914 0.006 0.000 2.407 374 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 374 V C 2.528 178.617 176.094 -0.007 0.000 1.055 374 V CA 2.444 64.744 62.300 -0.000 0.000 1.049 374 V CB -0.816 31.009 31.823 0.003 0.000 0.662 374 V HN 0.840 nan 8.190 nan 0.000 0.455 375 V N -1.960 117.950 119.914 -0.007 0.000 2.515 375 V HA -0.182 3.937 4.120 -0.000 0.000 0.250 375 V C 2.264 178.337 176.094 -0.035 0.000 1.058 375 V CA 2.070 64.359 62.300 -0.019 0.000 1.064 375 V CB -1.128 30.686 31.823 -0.015 0.000 0.675 375 V HN 0.637 nan 8.190 nan 0.000 0.461 376 E N 0.715 120.901 120.200 -0.024 0.000 2.085 376 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 376 E C 2.456 179.014 176.600 -0.071 0.000 0.994 376 E CA 1.690 58.063 56.400 -0.045 0.000 0.801 376 E CB -0.242 29.471 29.700 0.022 0.000 0.743 376 E HN 0.595 nan 8.360 nan 0.000 0.453 377 R N 0.757 121.223 120.500 -0.057 0.000 2.148 377 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 377 R C 2.140 178.406 176.300 -0.056 0.000 1.103 377 R CA 0.855 56.908 56.100 -0.079 0.000 0.983 377 R CB -0.059 30.212 30.300 -0.048 0.000 0.874 377 R HN 0.086 nan 8.270 nan 0.000 0.451 378 K N 0.783 121.156 120.400 -0.045 0.000 2.097 378 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 378 K C 2.139 178.703 176.600 -0.060 0.000 1.050 378 K CA 0.823 57.086 56.287 -0.040 0.000 0.938 378 K CB -0.127 32.352 32.500 -0.034 0.000 0.718 378 K HN 0.140 nan 8.250 nan 0.000 0.442 379 L N 1.310 122.483 121.223 -0.083 0.000 2.046 379 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 379 L C 2.105 178.916 176.870 -0.097 0.000 1.077 379 L CA 1.259 56.036 54.840 -0.106 0.000 0.747 379 L CB -0.138 41.840 42.059 -0.135 0.000 0.896 379 L HN 0.114 nan 8.230 nan 0.000 0.432 380 I N -0.195 120.316 120.570 -0.098 0.000 2.208 380 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 380 I C 2.736 178.840 176.117 -0.022 0.000 1.097 380 I CA 1.353 62.611 61.300 -0.070 0.000 1.363 380 I CB -0.320 37.602 38.000 -0.129 0.000 1.051 380 I HN 0.313 nan 8.210 nan 0.000 0.413 381 R N 1.661 122.148 120.500 -0.021 0.000 2.075 381 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 381 R C 2.118 178.410 176.300 -0.012 0.000 1.126 381 R CA 1.674 57.774 56.100 -0.000 0.000 0.963 381 R CB -0.410 29.890 30.300 0.000 0.000 0.858 381 R HN 0.053 nan 8.270 nan 0.000 0.435 382 K N 0.110 120.490 120.400 -0.032 0.000 2.063 382 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 382 K C 1.832 178.401 176.600 -0.053 0.000 1.048 382 K CA 1.523 57.789 56.287 -0.036 0.000 0.928 382 K CB -0.611 31.859 32.500 -0.050 0.000 0.713 382 K HN 0.249 nan 8.250 nan 0.000 0.442 383 L N 0.250 121.424 121.223 -0.081 0.000 2.056 383 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 383 L C 2.079 178.866 176.870 -0.139 0.000 1.078 383 L CA 2.159 56.910 54.840 -0.148 0.000 0.749 383 L CB -1.101 40.864 42.059 -0.156 0.000 0.901 383 L HN 0.212 nan 8.230 nan 0.000 0.433 384 A N -0.631 122.162 122.820 -0.045 0.000 1.908 384 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 384 A C 2.143 179.748 177.584 0.036 0.000 1.181 384 A CA 1.899 53.945 52.037 0.016 0.000 0.627 384 A CB -0.691 18.354 19.000 0.075 0.000 0.818 384 A HN 0.623 nan 8.150 nan 0.000 0.445 385 E N -0.181 120.035 120.200 0.026 0.000 2.058 385 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 385 E C 1.979 178.593 176.600 0.023 0.000 0.997 385 E CA 1.349 57.776 56.400 0.045 0.000 0.801 385 E CB -0.357 29.360 29.700 0.029 0.000 0.746 385 E HN 0.626 nan 8.360 nan 0.000 0.450 386 L N 0.516 121.724 121.223 -0.025 0.000 2.042 386 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 386 L C 2.499 179.333 176.870 -0.059 0.000 1.076 386 L CA 0.854 55.679 54.840 -0.026 0.000 0.749 386 L CB -0.438 41.581 42.059 -0.067 0.000 0.893 386 L HN 0.068 nan 8.230 nan 0.000 0.432 387 V N -0.007 119.807 119.914 -0.167 0.000 2.270 387 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 387 V C 2.616 178.694 176.094 -0.027 0.000 1.043 387 V CA 2.055 64.271 62.300 -0.141 0.000 1.014 387 V CB -1.273 30.432 31.823 -0.196 0.000 0.645 387 V HN 0.569 nan 8.190 nan 0.000 0.447 388 G N -0.693 108.118 108.800 0.019 0.000 2.442 388 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 388 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 388 G C 1.695 176.586 174.900 -0.014 0.000 1.141 388 G CA 1.602 46.676 45.100 -0.045 0.000 0.763 388 G HN 0.474 nan 8.290 nan 0.000 0.554 389 T N -0.164 114.407 114.554 0.029 0.000 2.857 389 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 389 T C 2.307 177.020 174.700 0.022 0.000 1.048 389 T CA 1.061 63.170 62.100 0.015 0.000 1.139 389 T CB -0.028 68.860 68.868 0.033 0.000 0.874 389 T HN 0.324 nan 8.240 nan 0.000 0.455 390 R N 1.024 121.559 120.500 0.058 0.000 2.073 390 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 390 R C 2.587 178.934 176.300 0.079 0.000 1.134 390 R CA 1.458 57.616 56.100 0.097 0.000 0.952 390 R CB -0.461 29.944 30.300 0.175 0.000 0.850 390 R HN 0.340 nan 8.270 nan 0.000 0.433 391 A N 0.811 123.668 122.820 0.062 0.000 1.883 391 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 391 A C 2.387 180.035 177.584 0.107 0.000 1.186 391 A CA 1.818 53.898 52.037 0.072 0.000 0.624 391 A CB -0.887 18.143 19.000 0.049 0.000 0.822 391 A HN 0.567 nan 8.150 nan 0.000 0.444 392 A N -0.367 122.477 122.820 0.042 0.000 1.902 392 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 392 A C 2.254 179.821 177.584 -0.028 0.000 1.181 392 A CA 1.610 53.569 52.037 -0.128 0.000 0.623 392 A CB -0.448 18.244 19.000 -0.512 0.000 0.818 392 A HN 0.555 nan 8.150 nan 0.000 0.443 393 R N -0.623 119.877 120.500 0.001 0.000 2.092 393 R HA 0.031 4.371 4.340 -0.000 0.000 0.231 393 R C 2.020 178.374 176.300 0.091 0.000 1.119 393 R CA 1.295 57.413 56.100 0.030 0.000 0.970 393 R CB -0.410 29.908 30.300 0.029 0.000 0.864 393 R HN 0.502 nan 8.270 nan 0.000 0.440 394 L N -0.341 120.961 121.223 0.130 0.000 2.109 394 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 394 L C 2.236 179.301 176.870 0.326 0.000 1.086 394 L CA 1.199 56.182 54.840 0.239 0.000 0.760 394 L CB -0.586 41.603 42.059 0.217 0.000 0.910 394 L HN 0.207 nan 8.230 nan 0.000 0.437 395 T N 0.068 114.740 114.554 0.197 0.000 2.720 395 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 395 T C 1.893 176.734 174.700 0.235 0.000 1.037 395 T CA 1.729 63.972 62.100 0.239 0.000 1.144 395 T CB -0.292 68.719 68.868 0.239 0.000 0.864 395 T HN 0.360 nan 8.240 nan 0.000 0.444 396 V N -0.386 119.621 119.914 0.155 0.000 2.913 396 V HA -0.106 4.014 4.120 -0.000 0.000 0.260 396 V C 2.389 178.502 176.094 0.031 0.000 1.098 396 V CA 1.023 63.383 62.300 0.100 0.000 1.121 396 V CB -1.708 30.163 31.823 0.080 0.000 0.714 396 V HN 0.542 nan 8.190 nan 0.000 0.487 397 C N 1.751 121.087 119.300 0.060 0.000 2.422 397 C HA 0.044 4.504 4.460 -0.000 0.000 0.279 397 C C 2.994 177.763 174.990 -0.368 0.000 1.305 397 C CA 1.089 60.084 59.018 -0.039 0.000 1.757 397 C CB -1.837 25.983 27.740 0.133 0.000 1.962 397 C HN 0.723 nan 8.230 nan 0.000 0.499 398 G N 0.280 108.812 108.800 -0.448 0.000 2.394 398 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 398 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 398 G C 1.667 176.225 174.900 -0.571 0.000 1.165 398 G CA 1.142 45.543 45.100 -1.166 0.000 0.784 398 G HN 0.375 nan 8.290 nan 0.000 0.535 399 V N 1.023 120.825 119.914 -0.186 0.000 2.252 399 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 399 V C 3.037 179.094 176.094 -0.062 0.000 1.056 399 V CA 2.431 64.702 62.300 -0.048 0.000 1.022 399 V CB -0.735 31.131 31.823 0.072 0.000 0.641 399 V HN 0.488 nan 8.190 nan 0.000 0.445 400 S N -0.465 115.199 115.700 -0.059 0.000 2.383 400 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 400 S C 2.103 176.634 174.600 -0.114 0.000 1.026 400 S CA 1.506 59.719 58.200 0.021 0.000 0.981 400 S CB -0.338 62.818 63.200 -0.074 0.000 0.818 400 S HN 0.614 nan 8.310 nan 0.000 0.472 401 A N 1.382 124.008 122.820 -0.324 0.000 1.902 401 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 401 A C 2.128 179.496 177.584 -0.361 0.000 1.181 401 A CA 1.539 53.342 52.037 -0.390 0.000 0.623 401 A CB -0.775 17.767 19.000 -0.763 0.000 0.818 401 A HN 0.620 nan 8.150 nan 0.000 0.443 402 I N -0.689 119.633 120.570 -0.413 0.000 2.202 402 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 402 I C 2.546 178.482 176.117 -0.300 0.000 1.091 402 I CA 1.177 62.196 61.300 -0.468 0.000 1.368 402 I CB -0.402 37.310 38.000 -0.480 0.000 1.058 402 I HN 0.397 nan 8.210 nan 0.000 0.410 403 C N 0.640 119.886 119.300 -0.089 0.000 2.432 403 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 403 C C 2.437 177.362 174.990 -0.107 0.000 1.249 403 C CA 0.905 59.939 59.018 0.027 0.000 1.725 403 C CB -1.048 26.801 27.740 0.181 0.000 2.028 403 C HN 0.521 nan 8.230 nan 0.000 0.477 404 D N 0.465 120.833 120.400 -0.053 0.000 2.144 404 D HA -0.115 4.524 4.640 -0.000 0.000 0.200 404 D C 2.143 178.363 176.300 -0.134 0.000 0.978 404 D CA 0.937 54.909 54.000 -0.046 0.000 0.833 404 D CB -0.471 40.329 40.800 0.000 0.000 0.961 404 D HN 0.513 nan 8.370 nan 0.000 0.470 405 K N 0.329 120.612 120.400 -0.194 0.000 2.032 405 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 405 K C 1.524 177.990 176.600 -0.224 0.000 1.048 405 K CA 1.058 57.231 56.287 -0.191 0.000 0.927 405 K CB 0.256 32.614 32.500 -0.236 0.000 0.712 405 K HN -0.075 nan 8.250 nan 0.000 0.441 406 R N -1.043 119.210 120.500 -0.411 0.000 2.317 406 R HA 0.087 4.427 4.340 -0.000 0.000 0.208 406 R C 0.870 176.860 176.300 -0.516 0.000 0.914 406 R CA 0.806 56.571 56.100 -0.558 0.000 1.060 406 R CB 0.511 30.138 30.300 -1.121 0.000 1.015 406 R HN 0.545 nan 8.270 nan 0.000 0.498 407 G N 1.245 109.837 108.800 -0.347 0.000 2.160 407 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 407 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 407 G C -0.617 174.269 174.900 -0.023 0.000 1.022 407 G CA -0.171 44.847 45.100 -0.136 0.000 0.741 407 G HN 0.209 nan 8.290 nan 0.000 0.508 408 Y N 0.655 120.955 120.300 0.000 0.000 2.531 408 Y HA 0.395 4.945 4.550 -0.000 0.000 0.347 408 Y C 1.651 177.531 175.900 -0.033 0.000 1.024 408 Y CA -0.840 57.251 58.100 -0.015 0.000 1.306 408 Y CB 0.724 39.179 38.460 -0.008 0.000 1.149 408 Y HN 0.175 nan 8.280 nan 0.000 0.527 409 K N 0.987 121.456 120.400 0.115 0.000 2.243 409 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 409 K C 0.507 177.093 176.600 -0.022 0.000 1.051 409 K CA 0.988 57.290 56.287 0.024 0.000 0.970 409 K CB 0.278 32.788 32.500 0.016 0.000 0.755 409 K HN 0.694 nan 8.250 nan 0.000 0.465 410 T N -1.756 112.787 114.554 -0.018 0.000 2.916 410 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 410 T C -1.021 173.643 174.700 -0.060 0.000 1.055 410 T CA -1.028 61.032 62.100 -0.068 0.000 1.009 410 T CB 2.398 71.199 68.868 -0.111 0.000 1.118 410 T HN 0.053 nan 8.240 nan 0.000 0.497 411 A N 1.242 124.036 122.820 -0.043 0.000 2.583 411 A HA 0.570 4.890 4.320 -0.000 0.000 0.298 411 A C -1.270 176.384 177.584 0.117 0.000 1.055 411 A CA -0.934 51.074 52.037 -0.049 0.000 0.714 411 A CB 0.543 19.541 19.000 -0.004 0.000 1.277 411 A HN 1.029 nan 8.150 nan 0.000 0.406 412 H N 1.852 120.877 119.070 -0.075 0.000 2.489 412 H HA 0.476 5.032 4.556 -0.000 0.000 0.322 412 H C -0.523 174.793 175.328 -0.021 0.000 1.091 412 H CA -0.671 55.356 56.048 -0.034 0.000 1.291 412 H CB 1.331 31.069 29.762 -0.040 0.000 1.436 412 H HN 0.423 nan 8.280 nan 0.000 0.480 413 I N 2.778 123.414 120.570 0.109 0.000 2.328 413 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 413 I C 0.333 176.442 176.117 -0.013 0.000 1.012 413 I CA -0.463 60.871 61.300 0.056 0.000 1.195 413 I CB 0.766 38.808 38.000 0.070 0.000 1.350 413 I HN 0.590 nan 8.210 nan 0.000 0.464 414 A N 5.937 128.752 122.820 -0.007 0.000 2.302 414 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 414 A C 0.272 177.772 177.584 -0.141 0.000 1.235 414 A CA -0.300 51.709 52.037 -0.047 0.000 0.876 414 A CB 0.279 19.291 19.000 0.020 0.000 1.133 414 A HN 0.828 nan 8.150 nan 0.000 0.533 415 A N 2.703 125.320 122.820 -0.339 0.000 2.355 415 A HA 0.815 5.135 4.320 -0.000 0.000 0.324 415 A C -0.580 176.751 177.584 -0.421 0.000 1.117 415 A CA -0.436 51.246 52.037 -0.591 0.000 0.785 415 A CB 1.360 19.460 19.000 -1.499 0.000 1.254 415 A HN 0.818 nan 8.150 nan 0.000 0.453 416 D N -1.012 119.268 120.400 -0.200 0.000 2.759 416 D HA 0.660 5.300 4.640 -0.000 0.000 0.321 416 D C -0.317 176.034 176.300 0.086 0.000 1.267 416 D CA 0.908 54.929 54.000 0.035 0.000 0.933 416 D CB 1.810 42.630 40.800 0.033 0.000 1.431 416 D HN 1.803 nan 8.370 nan 0.000 0.504 417 G N -0.578 108.290 108.800 0.114 0.000 2.617 417 G HA2 0.090 4.050 3.960 -0.000 0.000 0.686 417 G HA3 0.090 4.050 3.960 -0.000 0.000 0.686 417 G C 0.680 175.640 174.900 0.100 0.000 1.214 417 G CA 0.481 45.635 45.100 0.089 0.000 0.796 417 G HN 0.921 nan 8.290 nan 0.000 0.654 418 S N -0.653 115.083 115.700 0.060 0.000 2.419 418 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 418 S C 2.250 176.866 174.600 0.027 0.000 1.016 418 S CA 2.184 60.413 58.200 0.049 0.000 0.974 418 S CB -0.008 63.220 63.200 0.047 0.000 0.786 418 S HN 1.315 nan 8.310 nan 0.000 0.492 419 V N 0.684 120.579 119.914 -0.031 0.000 2.346 419 V HA 0.021 4.141 4.120 -0.000 0.000 0.244 419 V C 2.048 177.968 176.094 -0.291 0.000 1.037 419 V CA 1.615 63.808 62.300 -0.178 0.000 1.029 419 V CB -0.938 30.660 31.823 -0.375 0.000 0.663 419 V HN 0.525 nan 8.190 nan 0.000 0.454 420 F N 1.941 121.680 119.950 -0.351 0.000 2.126 420 F HA -0.183 4.345 4.527 0.000 0.000 0.299 420 F C 2.264 178.065 175.800 0.002 0.000 1.096 420 F CA 1.887 59.789 58.000 -0.163 0.000 1.255 420 F CB -0.291 38.701 39.000 -0.013 0.000 0.997 420 F HN 0.188 nan 8.300 nan 0.000 0.479 421 N N 0.076 118.794 118.700 0.030 0.000 2.300 421 N HA -0.030 4.710 4.740 -0.000 0.000 0.179 421 N C 1.554 177.019 175.510 -0.074 0.000 1.016 421 N CA 1.121 54.153 53.050 -0.030 0.000 0.876 421 N CB -0.128 38.411 38.487 0.087 0.000 0.979 421 N HN 0.410 nan 8.380 nan 0.000 0.432 422 R N -1.677 118.806 120.500 -0.029 0.000 2.513 422 R HA 0.131 4.471 4.340 -0.000 0.000 0.245 422 R C -0.246 176.054 176.300 -0.000 0.000 0.908 422 R CA -0.333 55.756 56.100 -0.018 0.000 1.023 422 R CB 0.510 30.809 30.300 -0.001 0.000 1.338 422 R HN 0.095 nan 8.270 nan 0.000 0.575 423 Y N 3.994 124.259 120.300 -0.060 0.000 2.442 423 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 423 Y C -2.222 173.706 175.900 0.047 0.000 1.129 423 Y CA -2.218 55.883 58.100 0.000 0.000 1.365 423 Y CB 0.719 39.181 38.460 0.004 0.000 1.233 423 Y HN -0.124 nan 8.280 nan 0.000 0.529 424 P HA 0.116 nan 4.420 nan 0.000 0.267 424 P C 0.318 177.648 177.300 0.049 0.000 1.209 424 P CA 1.480 64.472 63.100 -0.179 0.000 0.763 424 P CB 0.589 32.111 31.700 -0.296 0.000 0.816 425 G N 2.439 111.276 108.800 0.062 0.000 2.168 425 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.263 425 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.263 425 G C 0.856 175.850 174.900 0.157 0.000 0.977 425 G CA 0.383 45.535 45.100 0.086 0.000 0.659 425 G HN 0.522 nan 8.290 nan 0.000 0.533 426 Y N 0.974 121.352 120.300 0.130 0.000 2.181 426 Y HA -0.070 4.479 4.550 -0.000 0.000 0.288 426 Y C 2.713 178.659 175.900 0.078 0.000 1.146 426 Y CA 2.577 60.762 58.100 0.142 0.000 1.164 426 Y CB -0.106 38.448 38.460 0.157 0.000 0.982 426 Y HN 0.388 nan 8.280 nan 0.000 0.515 427 K N -0.319 120.145 120.400 0.106 0.000 2.097 427 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 427 K C 1.803 178.421 176.600 0.030 0.000 1.050 427 K CA 1.698 58.023 56.287 0.063 0.000 0.938 427 K CB -0.130 32.347 32.500 -0.039 0.000 0.718 427 K HN 0.270 nan 8.250 nan 0.000 0.442 428 E N 1.243 121.449 120.200 0.010 0.000 2.077 428 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 428 E C 1.735 178.336 176.600 0.002 0.000 0.989 428 E CA 1.358 57.765 56.400 0.012 0.000 0.800 428 E CB 0.015 29.723 29.700 0.013 0.000 0.746 428 E HN 0.197 nan 8.360 nan 0.000 0.452 429 K N 0.146 120.515 120.400 -0.051 0.000 2.057 429 K HA -0.079 4.240 4.320 -0.000 0.000 0.207 429 K C 2.130 178.663 176.600 -0.113 0.000 1.049 429 K CA 1.269 57.500 56.287 -0.093 0.000 0.931 429 K CB -0.165 32.227 32.500 -0.179 0.000 0.714 429 K HN 0.123 nan 8.250 nan 0.000 0.440 430 A N 1.228 123.939 122.820 -0.182 0.000 1.929 430 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 430 A C 2.320 179.956 177.584 0.087 0.000 1.176 430 A CA 1.471 53.454 52.037 -0.090 0.000 0.628 430 A CB -0.496 18.473 19.000 -0.053 0.000 0.816 430 A HN 0.307 nan 8.150 nan 0.000 0.444 431 A N -0.788 122.113 122.820 0.135 0.000 1.898 431 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 431 A C 2.137 179.936 177.584 0.358 0.000 1.181 431 A CA 1.973 54.188 52.037 0.295 0.000 0.620 431 A CB -0.469 18.627 19.000 0.160 0.000 0.819 431 A HN 0.499 nan 8.150 nan 0.000 0.442 432 Q N 0.036 119.959 119.800 0.206 0.000 2.170 432 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 432 Q C 1.969 178.013 176.000 0.073 0.000 0.976 432 Q CA 1.985 57.882 55.803 0.158 0.000 0.858 432 Q CB -0.596 28.193 28.738 0.085 0.000 0.907 432 Q HN 0.553 nan 8.270 nan 0.000 0.433 433 A N 0.045 122.893 122.820 0.046 0.000 1.877 433 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 433 A C 2.107 179.663 177.584 -0.047 0.000 1.186 433 A CA 1.391 53.423 52.037 -0.008 0.000 0.620 433 A CB -0.779 18.214 19.000 -0.011 0.000 0.822 433 A HN 0.446 nan 8.150 nan 0.000 0.443 434 L N -0.617 120.623 121.223 0.028 0.000 2.046 434 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 434 L C 2.645 179.277 176.870 -0.397 0.000 1.077 434 L CA 1.966 56.786 54.840 -0.033 0.000 0.747 434 L CB -0.368 41.855 42.059 0.274 0.000 0.896 434 L HN 0.467 nan 8.230 nan 0.000 0.432 435 K N -0.065 120.195 120.400 -0.234 0.000 2.097 435 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 435 K C 1.621 178.034 176.600 -0.311 0.000 1.049 435 K CA 1.753 57.843 56.287 -0.327 0.000 0.933 435 K CB 0.024 32.506 32.500 -0.031 0.000 0.717 435 K HN 0.235 nan 8.250 nan 0.000 0.442 436 D N 0.691 120.973 120.400 -0.197 0.000 2.117 436 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 436 D C 1.895 178.032 176.300 -0.270 0.000 0.982 436 D CA 1.000 54.897 54.000 -0.173 0.000 0.828 436 D CB -0.067 40.671 40.800 -0.105 0.000 0.967 436 D HN 0.272 nan 8.370 nan 0.000 0.464 437 I N -0.265 120.083 120.570 -0.371 0.000 2.179 437 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 437 I C 1.648 177.350 176.117 -0.692 0.000 1.088 437 I CA 1.167 62.147 61.300 -0.532 0.000 1.357 437 I CB -0.171 37.418 38.000 -0.684 0.000 1.051 437 I HN 0.031 nan 8.210 nan 0.000 0.409 438 Y N -0.124 119.791 120.300 -0.641 0.000 2.482 438 Y HA 0.107 4.656 4.550 -0.000 0.000 0.270 438 Y C 1.063 176.643 175.900 -0.533 0.000 1.152 438 Y CA 0.036 57.706 58.100 -0.717 0.000 1.292 438 Y CB -0.559 37.055 38.460 -1.410 0.000 1.070 438 Y HN 0.239 nan 8.280 nan 0.000 0.528 439 N N -0.085 118.427 118.700 -0.313 0.000 2.740 439 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 439 N C -0.994 174.522 175.510 0.011 0.000 1.062 439 N CA -0.358 52.619 53.050 -0.123 0.000 0.704 439 N CB -0.543 37.905 38.487 -0.066 0.000 0.968 439 N HN 0.240 nan 8.380 nan 0.000 0.547 440 W N 0.752 122.058 121.300 0.009 0.000 2.190 440 W HA 0.157 4.817 4.660 -0.000 0.000 0.330 440 W C 0.917 177.424 176.519 -0.020 0.000 1.299 440 W CA -0.105 57.228 57.345 -0.020 0.000 1.215 440 W CB 0.113 29.519 29.460 -0.091 0.000 1.147 440 W HN 0.168 nan 8.180 nan 0.000 0.563 441 D N 2.406 122.944 120.400 0.230 0.000 2.494 441 D HA 0.277 4.917 4.640 -0.000 0.000 0.217 441 D C -1.258 175.108 176.300 0.110 0.000 1.153 441 D CA 0.083 54.163 54.000 0.134 0.000 0.954 441 D CB 0.185 41.040 40.800 0.092 0.000 1.034 441 D HN 0.047 nan 8.370 nan 0.000 0.518 442 V N 3.537 123.528 119.914 0.128 0.000 2.777 442 V HA 0.225 4.345 4.120 -0.000 0.000 0.306 442 V C 0.735 176.916 176.094 0.143 0.000 1.112 442 V CA -0.574 61.790 62.300 0.107 0.000 0.917 442 V CB 2.087 33.958 31.823 0.079 0.000 1.018 442 V HN 0.490 nan 8.190 nan 0.000 0.426 443 E N 4.555 124.817 120.200 0.104 0.000 2.021 443 E HA 0.096 4.446 4.350 -0.000 0.000 0.189 443 E C 0.331 176.997 176.600 0.111 0.000 0.980 443 E CA 0.663 57.121 56.400 0.096 0.000 0.803 443 E CB 0.278 30.011 29.700 0.056 0.000 0.766 443 E HN 0.667 nan 8.360 nan 0.000 0.449 444 K N 0.997 121.443 120.400 0.077 0.000 2.156 444 K HA 0.162 4.482 4.320 -0.000 0.000 0.271 444 K C 1.035 177.595 176.600 -0.067 0.000 0.995 444 K CA -0.237 56.060 56.287 0.017 0.000 0.890 444 K CB 1.348 33.840 32.500 -0.013 0.000 1.073 444 K HN 0.230 nan 8.250 nan 0.000 0.454 445 M N 0.237 119.698 119.600 -0.230 0.000 2.267 445 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 445 M C 0.379 176.405 176.300 -0.457 0.000 1.063 445 M CA 1.716 56.595 55.300 -0.701 0.000 1.090 445 M CB -0.327 31.995 32.600 -0.463 0.000 1.392 445 M HN 0.434 nan 8.290 nan 0.000 0.422 446 E N 1.176 121.255 120.200 -0.202 0.000 2.418 446 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 446 E C 0.775 177.322 176.600 -0.088 0.000 1.026 446 E CA 0.868 57.194 56.400 -0.124 0.000 0.862 446 E CB -0.184 29.470 29.700 -0.076 0.000 0.799 446 E HN 0.593 nan 8.360 nan 0.000 0.518 447 D N -0.444 119.911 120.400 -0.075 0.000 2.369 447 D HA 0.018 4.658 4.640 -0.000 0.000 0.211 447 D C -0.247 176.023 176.300 -0.049 0.000 1.077 447 D CA 0.004 53.978 54.000 -0.043 0.000 0.842 447 D CB -0.037 40.749 40.800 -0.022 0.000 0.947 447 D HN 0.365 nan 8.370 nan 0.000 0.509 448 H N 0.867 119.817 119.070 -0.200 0.000 2.928 448 H HA 0.005 4.561 4.556 -0.000 0.000 0.338 448 H C -1.269 173.705 175.328 -0.591 0.000 1.047 448 H CA -1.333 54.441 56.048 -0.457 0.000 1.435 448 H CB 1.357 31.005 29.762 -0.190 0.000 1.428 448 H HN -0.112 nan 8.280 nan 0.000 0.590 449 P HA -0.129 nan 4.420 nan 0.000 0.216 449 P C -0.008 177.122 177.300 -0.284 0.000 1.150 449 P CA 1.452 64.186 63.100 -0.609 0.000 0.837 449 P CB 0.394 31.622 31.700 -0.786 0.000 0.786 450 I N -0.187 120.267 120.570 -0.193 0.000 2.389 450 I HA 0.263 4.432 4.170 -0.000 0.000 0.288 450 I C -0.144 176.122 176.117 0.250 0.000 0.999 450 I CA -0.634 60.755 61.300 0.150 0.000 1.129 450 I CB 1.466 39.652 38.000 0.310 0.000 1.288 450 I HN -0.065 nan 8.210 nan 0.000 0.444 451 Q N 5.945 125.856 119.800 0.185 0.000 2.340 451 Q HA 0.604 4.944 4.340 -0.000 0.000 0.276 451 Q C -1.893 174.165 176.000 0.096 0.000 1.048 451 Q CA -1.078 54.819 55.803 0.157 0.000 0.832 451 Q CB 2.448 31.223 28.738 0.062 0.000 1.373 451 Q HN 0.335 nan 8.270 nan 0.000 0.409 452 L N 2.243 123.544 121.223 0.131 0.000 2.349 452 L HA 0.582 4.922 4.340 -0.000 0.000 0.275 452 L C -0.170 176.756 176.870 0.094 0.000 1.115 452 L CA -0.106 54.791 54.840 0.095 0.000 0.820 452 L CB 1.575 43.757 42.059 0.204 0.000 1.135 452 L HN 0.637 nan 8.230 nan 0.000 0.445 453 V N 0.116 120.030 119.914 0.001 0.000 3.078 453 V HA 0.926 5.045 4.120 -0.000 0.000 0.311 453 V C -0.060 176.077 176.094 0.073 0.000 1.138 453 V CA -1.287 61.036 62.300 0.038 0.000 1.007 453 V CB 1.518 33.263 31.823 -0.130 0.000 1.045 453 V HN 0.865 nan 8.190 nan 0.000 0.432 454 A N 1.984 124.925 122.820 0.203 0.000 2.488 454 A HA 0.743 5.063 4.320 -0.000 0.000 0.249 454 A C 0.733 178.374 177.584 0.096 0.000 1.083 454 A CA 0.394 52.568 52.037 0.227 0.000 0.768 454 A CB -0.188 18.954 19.000 0.235 0.000 1.017 454 A HN 2.227 nan 8.150 nan 0.000 0.496 455 A N 2.716 125.569 122.820 0.055 0.000 2.332 455 A HA 0.537 4.857 4.320 -0.000 0.000 0.258 455 A C 0.460 178.105 177.584 0.102 0.000 1.087 455 A CA -0.475 51.594 52.037 0.055 0.000 0.802 455 A CB 0.131 19.141 19.000 0.016 0.000 1.042 455 A HN 0.834 nan 8.150 nan 0.000 0.489 456 E N 0.457 120.730 120.200 0.122 0.000 2.371 456 E HA 0.107 4.457 4.350 -0.000 0.000 0.257 456 E C -0.623 176.032 176.600 0.091 0.000 1.134 456 E CA -0.373 56.120 56.400 0.155 0.000 0.919 456 E CB 0.488 30.316 29.700 0.213 0.000 1.025 456 E HN 0.659 nan 8.360 nan 0.000 0.438 457 D N 0.294 120.742 120.400 0.080 0.000 2.356 457 D HA 0.017 4.657 4.640 -0.000 0.000 0.272 457 D C 1.059 177.357 176.300 -0.003 0.000 1.337 457 D CA 0.323 54.344 54.000 0.035 0.000 0.970 457 D CB 0.266 41.084 40.800 0.030 0.000 1.092 457 D HN 0.474 nan 8.370 nan 0.000 0.516 458 G N 2.410 111.216 108.800 0.010 0.000 2.396 458 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.214 458 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.214 458 G C 1.416 176.316 174.900 -0.001 0.000 1.166 458 G CA 0.674 45.773 45.100 -0.002 0.000 0.793 458 G HN 0.560 nan 8.290 nan 0.000 0.533 459 S N 0.044 115.754 115.700 0.016 0.000 2.522 459 S HA 0.280 4.750 4.470 -0.000 0.000 0.227 459 S C 1.912 176.536 174.600 0.039 0.000 0.986 459 S CA 0.981 59.203 58.200 0.038 0.000 0.929 459 S CB 0.207 63.440 63.200 0.055 0.000 0.769 459 S HN 0.429 nan 8.310 nan 0.000 0.529 460 G N 1.509 110.312 108.800 0.006 0.000 2.598 460 G HA2 0.196 4.156 3.960 -0.000 0.000 0.225 460 G HA3 0.196 4.156 3.960 -0.000 0.000 0.225 460 G C 1.174 176.031 174.900 -0.072 0.000 1.631 460 G CA 0.407 45.498 45.100 -0.015 0.000 0.821 460 G HN 0.281 nan 8.290 nan 0.000 0.610 461 V N 2.104 121.932 119.914 -0.143 0.000 2.278 461 V HA -0.160 3.959 4.120 -0.000 0.000 0.251 461 V C 3.155 179.106 176.094 -0.237 0.000 1.062 461 V CA 2.483 64.604 62.300 -0.299 0.000 1.038 461 V CB -1.226 30.270 31.823 -0.546 0.000 0.646 461 V HN 0.487 nan 8.190 nan 0.000 0.447 462 G N -0.607 108.107 108.800 -0.143 0.000 2.446 462 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 462 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 462 G C 1.764 176.619 174.900 -0.075 0.000 1.168 462 G CA 1.144 46.188 45.100 -0.094 0.000 0.771 462 G HN 0.659 nan 8.290 nan 0.000 0.551 463 A N 1.008 123.806 122.820 -0.037 0.000 1.933 463 A HA 0.269 4.589 4.320 -0.000 0.000 0.218 463 A C 2.781 180.351 177.584 -0.023 0.000 1.175 463 A CA 2.250 54.288 52.037 0.002 0.000 0.628 463 A CB -0.657 18.379 19.000 0.061 0.000 0.814 463 A HN 0.794 nan 8.150 nan 0.000 0.444 464 A N -0.262 122.525 122.820 -0.055 0.000 1.929 464 A HA 0.017 4.336 4.320 -0.000 0.000 0.216 464 A C 2.084 179.556 177.584 -0.188 0.000 1.176 464 A CA 1.363 53.375 52.037 -0.042 0.000 0.628 464 A CB -0.489 18.504 19.000 -0.012 0.000 0.816 464 A HN 0.484 nan 8.150 nan 0.000 0.444 465 I N -0.474 119.944 120.570 -0.253 0.000 2.353 465 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 465 I C 2.181 178.144 176.117 -0.256 0.000 1.119 465 I CA 0.984 62.072 61.300 -0.353 0.000 1.417 465 I CB -0.234 37.569 38.000 -0.329 0.000 1.078 465 I HN 0.274 nan 8.210 nan 0.000 0.421 466 I N 0.846 121.334 120.570 -0.138 0.000 2.286 466 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 466 I C 2.799 178.859 176.117 -0.094 0.000 1.115 466 I CA 1.209 62.464 61.300 -0.076 0.000 1.392 466 I CB -0.402 37.582 38.000 -0.027 0.000 1.065 466 I HN 0.182 nan 8.210 nan 0.000 0.418 467 A N -0.075 122.685 122.820 -0.101 0.000 1.908 467 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 467 A C 2.565 180.042 177.584 -0.178 0.000 1.181 467 A CA 2.020 54.019 52.037 -0.063 0.000 0.627 467 A CB -1.405 17.622 19.000 0.045 0.000 0.818 467 A HN 0.635 nan 8.150 nan 0.000 0.445 468 C N -0.307 118.642 119.300 -0.586 0.000 2.413 468 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 468 C C 2.616 177.412 174.990 -0.323 0.000 1.228 468 C CA 1.361 59.834 59.018 -0.909 0.000 1.731 468 C CB -1.596 25.246 27.740 -1.496 0.000 2.042 468 C HN 0.585 nan 8.230 nan 0.000 0.468 469 L N 0.304 121.393 121.223 -0.224 0.000 2.083 469 L HA -0.111 4.228 4.340 -0.000 0.000 0.209 469 L C 2.785 179.630 176.870 -0.042 0.000 1.083 469 L CA 2.073 56.861 54.840 -0.087 0.000 0.752 469 L CB -0.997 41.040 42.059 -0.036 0.000 0.899 469 L HN 0.433 nan 8.230 nan 0.000 0.433 470 T N -1.464 113.064 114.554 -0.042 0.000 2.770 470 T HA -0.210 4.140 4.350 -0.000 0.000 0.263 470 T C 1.810 176.512 174.700 0.004 0.000 1.039 470 T CA 1.176 63.273 62.100 -0.005 0.000 1.142 470 T CB -0.095 68.775 68.868 0.004 0.000 0.868 470 T HN 0.170 nan 8.240 nan 0.000 0.435 471 Q N 1.590 121.398 119.800 0.013 0.000 2.170 471 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 471 Q C 2.051 178.077 176.000 0.044 0.000 0.976 471 Q CA 1.654 57.486 55.803 0.049 0.000 0.858 471 Q CB -0.258 28.554 28.738 0.124 0.000 0.907 471 Q HN 0.331 nan 8.270 nan 0.000 0.433 472 K N -0.022 120.396 120.400 0.030 0.000 2.057 472 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 472 K C 1.963 178.575 176.600 0.021 0.000 1.049 472 K CA 1.537 57.843 56.287 0.031 0.000 0.931 472 K CB -0.070 32.442 32.500 0.019 0.000 0.714 472 K HN 0.218 nan 8.250 nan 0.000 0.440 473 R N -0.078 120.429 120.500 0.013 0.000 2.066 473 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 473 R C 2.384 178.688 176.300 0.007 0.000 1.131 473 R CA 1.581 57.687 56.100 0.010 0.000 0.955 473 R CB -0.456 29.851 30.300 0.011 0.000 0.851 473 R HN 0.181 nan 8.270 nan 0.000 0.432 474 L N 0.239 121.466 121.223 0.006 0.000 2.042 474 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 474 L C 2.668 179.540 176.870 0.003 0.000 1.076 474 L CA 1.283 56.122 54.840 -0.001 0.000 0.749 474 L CB -0.628 41.430 42.059 -0.002 0.000 0.893 474 L HN 0.264 nan 8.230 nan 0.000 0.432 475 A N -0.059 122.769 122.820 0.013 0.000 1.972 475 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 475 A C 2.404 179.993 177.584 0.009 0.000 1.169 475 A CA 1.668 53.713 52.037 0.013 0.000 0.635 475 A CB -0.507 18.508 19.000 0.025 0.000 0.810 475 A HN 0.407 nan 8.150 nan 0.000 0.446 476 A N -2.126 120.699 122.820 0.009 0.000 2.178 476 A HA 0.416 4.735 4.320 -0.000 0.000 0.211 476 A C 1.798 179.383 177.584 0.002 0.000 1.157 476 A CA 1.231 53.272 52.037 0.007 0.000 0.780 476 A CB -0.691 18.314 19.000 0.009 0.000 0.828 476 A HN 1.877 nan 8.150 nan 0.000 0.476 477 G N -0.521 108.278 108.800 -0.002 0.000 2.132 477 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.234 477 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.234 477 G C 0.054 174.950 174.900 -0.007 0.000 0.989 477 G CA 0.388 45.484 45.100 -0.007 0.000 0.676 477 G HN 0.562 nan 8.290 nan 0.000 0.522 478 K N 0.969 121.367 120.400 -0.003 0.000 2.218 478 K HA 0.515 4.835 4.320 -0.000 0.000 0.276 478 K C 0.649 177.248 176.600 -0.002 0.000 1.022 478 K CA -0.232 56.055 56.287 0.000 0.000 0.946 478 K CB 0.911 33.414 32.500 0.005 0.000 1.000 478 K HN 0.173 nan 8.250 nan 0.000 0.468 479 S N 0.930 116.631 115.700 0.000 0.000 2.576 479 S HA 0.087 4.557 4.470 -0.000 0.000 0.276 479 S C 0.502 175.109 174.600 0.012 0.000 1.339 479 S CA -0.803 57.392 58.200 -0.009 0.000 1.039 479 S CB 0.827 64.025 63.200 -0.003 0.000 0.902 479 S HN 0.540 nan 8.310 nan 0.000 0.516 480 V N -1.017 118.883 119.914 -0.023 0.000 2.872 480 V HA 0.779 4.899 4.120 -0.000 0.000 0.367 480 V C 0.302 176.310 176.094 -0.143 0.000 1.343 480 V CA 0.092 62.404 62.300 0.020 0.000 1.219 480 V CB -0.324 31.505 31.823 0.010 0.000 1.308 480 V HN 0.967 nan 8.190 nan 0.000 0.610 481 G N -0.333 108.302 108.800 -0.276 0.000 2.428 481 G HA2 0.530 4.490 3.960 -0.000 0.000 0.304 481 G HA3 0.530 4.490 3.960 -0.000 0.000 0.304 481 G C -1.167 173.399 174.900 -0.556 0.000 1.303 481 G CA -0.891 43.672 45.100 -0.895 0.000 0.825 481 G HN 0.204 nan 8.290 nan 0.000 0.484 482 I N 0.862 121.067 120.570 -0.608 0.000 2.836 482 I HA 0.102 4.272 4.170 -0.000 0.000 0.285 482 I C 0.916 176.949 176.117 -0.140 0.000 1.174 482 I CA 0.003 61.175 61.300 -0.212 0.000 1.405 482 I CB 0.649 38.555 38.000 -0.156 0.000 1.385 482 I HN 0.303 nan 8.210 nan 0.000 0.594 483 K N 3.746 124.110 120.400 -0.060 0.000 2.491 483 K HA 0.033 4.353 4.320 -0.000 0.000 0.279 483 K C 0.971 177.533 176.600 -0.064 0.000 1.026 483 K CA 1.009 57.267 56.287 -0.049 0.000 1.070 483 K CB 0.020 32.507 32.500 -0.021 0.000 0.887 483 K HN 0.980 nan 8.250 nan 0.000 0.481 484 G N 1.990 110.750 108.800 -0.067 0.000 2.268 484 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.240 484 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.240 484 G C 0.215 175.065 174.900 -0.084 0.000 1.010 484 G CA -0.157 44.905 45.100 -0.064 0.000 0.618 484 G HN 0.572 nan 8.290 nan 0.000 0.516 485 E N 0.000 120.130 120.200 -0.117 0.000 2.725 485 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 485 E CA 0.000 56.317 56.400 -0.139 0.000 0.976 485 E CB 0.000 29.578 29.700 -0.203 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440