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 2zzp_1_A DATA FIRST_RESID 6 DATA SEQUENCE LTYDTLRFAE FEDFPETSEP VWILGRKYSI FTEKDEILSD VASRLWFTYR DATA SEQUENCE KNFPAIGGTG PTSDTGWGSM LRCGQMIFAQ ALVCRHLGRD WRWTQRKRQP DATA SEQUENCE DSYFSVLNAF IDRKDSYYSI HQIAQMGVGE GKSIGQWYGP NTVAQVLKKL DATA SEQUENCE AVFDTWSSLA VHIAMDNTVV MEEIRRLCRT SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXPWRPLVLL IPLRLGLTDI NEAYVETLKH CFMMPQSLGV DATA SEQUENCE IGGKPNSAHY FIGYVGEELI YLDPHTTQPA VEPXXXXXIP DESFHCQHPP DATA SEQUENCE CRMSIAELDP SIAVGFFCKT EDDFNDWCQQ VKKLSLLXXA LPMFELVEQ 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.792 176.870 -0.129 0.000 1.165 6 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 6 L CB 0.000 41.889 42.059 -0.283 0.000 0.961 7 T N 0.728 115.159 114.554 -0.204 0.000 2.795 7 T HA 0.685 5.039 4.350 0.006 0.000 0.282 7 T C -1.065 173.522 174.700 -0.188 0.000 0.980 7 T CA -0.416 61.631 62.100 -0.089 0.000 1.012 7 T CB 0.839 69.673 68.868 -0.057 0.000 0.936 7 T HN 0.195 nan 8.240 nan 0.000 0.457 8 Y N 0.741 121.028 120.300 -0.022 0.000 2.509 8 Y HA 0.446 5.000 4.550 0.006 0.000 0.341 8 Y C 0.284 176.168 175.900 -0.028 0.000 1.038 8 Y CA -1.372 56.714 58.100 -0.023 0.000 1.089 8 Y CB 1.202 39.647 38.460 -0.025 0.000 1.241 8 Y HN 0.490 nan 8.280 nan 0.000 0.468 9 D N 0.690 121.179 120.400 0.148 0.000 2.317 9 D HA 0.089 4.733 4.640 0.006 0.000 0.234 9 D C 0.689 177.024 176.300 0.059 0.000 1.112 9 D CA -0.119 53.922 54.000 0.068 0.000 0.840 9 D CB 1.367 42.192 40.800 0.042 0.000 1.078 9 D HN 0.742 nan 8.370 nan 0.000 0.486 10 T N 1.197 115.757 114.554 0.009 0.000 3.129 10 T HA 0.081 4.435 4.350 0.006 0.000 0.251 10 T C 1.452 176.118 174.700 -0.058 0.000 1.117 10 T CA -0.303 61.775 62.100 -0.037 0.000 1.034 10 T CB -0.567 68.254 68.868 -0.077 0.000 0.968 10 T HN 0.582 nan 8.240 nan 0.000 0.526 11 L N -0.380 120.822 121.223 -0.036 0.000 3.762 11 L HA -0.211 4.133 4.340 0.006 0.000 0.460 11 L C 0.966 177.787 176.870 -0.081 0.000 1.255 11 L CA 0.064 54.886 54.840 -0.029 0.000 0.783 11 L CB -2.649 39.408 42.059 -0.003 0.000 1.600 11 L HN 0.668 nan 8.230 nan 0.000 0.862 12 R N 0.497 120.888 120.500 -0.182 0.000 2.538 12 R HA 0.331 4.674 4.340 0.006 0.000 0.282 12 R C 0.771 176.860 176.300 -0.351 0.000 1.009 12 R CA 0.778 56.602 56.100 -0.460 0.000 1.063 12 R CB -0.651 29.205 30.300 -0.740 0.000 0.945 12 R HN 0.482 nan 8.270 nan 0.000 0.414 13 F N -1.052 118.929 119.950 0.052 0.000 2.746 13 F HA -0.325 4.206 4.527 0.006 0.000 0.315 13 F C 1.973 177.871 175.800 0.164 0.000 0.666 13 F CA 0.480 58.555 58.000 0.126 0.000 1.381 13 F CB -1.943 37.071 39.000 0.023 0.000 1.739 13 F HN 0.758 nan 8.300 nan 0.000 0.322 14 A N 0.152 123.091 122.820 0.199 0.000 1.948 14 A HA -0.229 4.095 4.320 0.006 0.000 0.220 14 A C 1.851 179.523 177.584 0.147 0.000 1.177 14 A CA 2.248 54.371 52.037 0.143 0.000 0.636 14 A CB -0.442 18.600 19.000 0.071 0.000 0.815 14 A HN 0.576 nan 8.150 nan 0.000 0.449 15 E N -0.944 119.342 120.200 0.144 0.000 2.204 15 E HA -0.131 4.222 4.350 0.006 0.000 0.195 15 E C 1.009 177.553 176.600 -0.094 0.000 0.990 15 E CA 1.091 57.504 56.400 0.021 0.000 0.821 15 E CB -0.333 29.314 29.700 -0.087 0.000 0.750 15 E HN 0.724 nan 8.360 nan 0.000 0.477 16 F N 0.920 120.899 119.950 0.048 0.000 2.773 16 F HA 0.082 4.612 4.527 0.006 0.000 0.304 16 F C 1.637 177.485 175.800 0.081 0.000 1.129 16 F CA 0.228 58.250 58.000 0.035 0.000 1.378 16 F CB 0.263 39.275 39.000 0.019 0.000 1.095 16 F HN -0.101 nan 8.300 nan 0.000 0.565 17 E N 0.442 120.754 120.200 0.186 0.000 2.455 17 E HA -0.204 4.149 4.350 0.006 0.000 0.202 17 E C 1.760 178.424 176.600 0.107 0.000 1.045 17 E CA 0.741 57.221 56.400 0.134 0.000 0.872 17 E CB -0.161 29.594 29.700 0.091 0.000 0.792 17 E HN 0.498 nan 8.360 nan 0.000 0.542 18 D N -0.475 119.988 120.400 0.106 0.000 2.255 18 D HA -0.071 4.573 4.640 0.006 0.000 0.224 18 D C 0.434 176.848 176.300 0.191 0.000 0.997 18 D CA -0.101 53.960 54.000 0.102 0.000 0.906 18 D CB -0.188 40.646 40.800 0.056 0.000 1.047 18 D HN -0.001 nan 8.370 nan 0.000 0.458 19 F N 2.368 122.309 119.950 -0.015 0.000 2.647 19 F HA -0.029 4.502 4.527 0.006 0.000 0.363 19 F C -1.051 174.785 175.800 0.060 0.000 1.130 19 F CA -1.227 56.790 58.000 0.028 0.000 1.351 19 F CB 0.233 39.299 39.000 0.111 0.000 1.026 19 F HN 0.136 nan 8.300 nan 0.000 0.607 20 P HA 0.108 nan 4.420 nan 0.000 0.282 20 P C -0.146 177.197 177.300 0.072 0.000 1.286 20 P CA 0.394 63.480 63.100 -0.023 0.000 0.777 20 P CB 0.439 32.060 31.700 -0.132 0.000 1.184 21 E N -1.168 119.074 120.200 0.071 0.000 2.206 21 E HA 0.060 4.414 4.350 0.006 0.000 0.195 21 E C 0.950 177.654 176.600 0.174 0.000 0.935 21 E CA 0.891 57.380 56.400 0.148 0.000 0.875 21 E CB -1.664 28.110 29.700 0.123 0.000 0.841 21 E HN 0.757 nan 8.360 nan 0.000 0.477 22 T N 0.515 115.116 114.554 0.079 0.000 2.746 22 T HA -0.081 4.273 4.350 0.006 0.000 0.267 22 T C 1.151 175.792 174.700 -0.098 0.000 1.022 22 T CA 0.655 62.775 62.100 0.033 0.000 1.144 22 T CB 0.341 69.201 68.868 -0.012 0.000 1.061 22 T HN 0.701 nan 8.240 nan 0.000 0.470 23 S N 0.007 115.626 115.700 -0.135 0.000 2.593 23 S HA 0.101 4.575 4.470 0.006 0.000 0.217 23 S C 0.350 174.765 174.600 -0.308 0.000 0.966 23 S CA -0.429 57.485 58.200 -0.477 0.000 0.914 23 S CB -0.360 62.711 63.200 -0.215 0.000 0.776 23 S HN 0.844 nan 8.310 nan 0.000 0.523 24 E N 3.894 124.001 120.200 -0.155 0.000 2.452 24 E HA 0.130 4.484 4.350 0.006 0.000 0.261 24 E C -2.052 174.472 176.600 -0.127 0.000 0.987 24 E CA -1.461 54.889 56.400 -0.084 0.000 0.926 24 E CB 0.305 29.996 29.700 -0.014 0.000 0.934 24 E HN 0.373 nan 8.360 nan 0.000 0.452 25 P HA -0.029 nan 4.420 nan 0.000 0.271 25 P C -0.708 176.490 177.300 -0.170 0.000 1.233 25 P CA -0.050 62.946 63.100 -0.173 0.000 0.789 25 P CB 0.660 32.247 31.700 -0.189 0.000 0.951 26 V N 1.649 121.433 119.914 -0.216 0.000 2.409 26 V HA 0.247 4.370 4.120 0.006 0.000 0.291 26 V C -0.552 175.418 176.094 -0.206 0.000 1.020 26 V CA -0.296 61.920 62.300 -0.141 0.000 0.848 26 V CB 0.994 32.819 31.823 0.003 0.000 0.990 26 V HN 0.550 nan 8.190 nan 0.000 0.430 27 W N 5.535 126.664 121.300 -0.286 0.000 2.429 27 W HA 0.705 5.369 4.660 0.007 0.000 0.314 27 W C -0.466 176.019 176.519 -0.057 0.000 1.062 27 W CA -0.533 56.710 57.345 -0.169 0.000 1.211 27 W CB 1.446 30.712 29.460 -0.324 0.000 1.305 27 W HN 0.246 nan 8.180 nan 0.000 0.476 28 I N 5.643 126.407 120.570 0.324 0.000 2.439 28 I HA 0.160 4.334 4.170 0.006 0.000 0.283 28 I C 0.120 176.436 176.117 0.332 0.000 1.023 28 I CA -1.138 60.312 61.300 0.249 0.000 1.100 28 I CB 1.134 39.238 38.000 0.173 0.000 1.238 28 I HN 0.480 nan 8.210 nan 0.000 0.445 29 L N 6.980 128.413 121.223 0.350 0.000 3.965 29 L HA -0.304 4.040 4.340 0.006 0.000 0.499 29 L C 1.239 178.339 176.870 0.382 0.000 1.194 29 L CA 0.889 55.949 54.840 0.365 0.000 0.707 29 L CB -1.753 40.476 42.059 0.283 0.000 1.414 29 L HN 1.097 nan 8.230 nan 0.000 0.802 30 G N -0.945 108.139 108.800 0.473 0.000 2.162 30 G HA2 -0.276 3.688 3.960 0.006 0.000 0.260 30 G HA3 -0.276 3.688 3.960 0.006 0.000 0.260 30 G C 0.249 175.432 174.900 0.472 0.000 0.976 30 G CA 0.243 45.634 45.100 0.485 0.000 0.655 30 G HN 0.378 nan 8.290 nan 0.000 0.533 31 R N 0.024 120.750 120.500 0.377 0.000 2.599 31 R HA 0.589 4.933 4.340 0.006 0.000 0.295 31 R C -0.158 175.910 176.300 -0.387 0.000 0.963 31 R CA -0.845 55.249 56.100 -0.010 0.000 0.883 31 R CB 1.744 32.045 30.300 0.001 0.000 1.171 31 R HN 0.349 nan 8.270 nan 0.000 0.450 32 K N 2.388 122.206 120.400 -0.969 0.000 2.138 32 K HA 0.482 4.806 4.320 0.006 0.000 0.263 32 K C -1.201 174.828 176.600 -0.951 0.000 0.965 32 K CA -0.372 55.145 56.287 -1.285 0.000 0.868 32 K CB 0.928 32.452 32.500 -1.626 0.000 1.083 32 K HN 0.419 nan 8.250 nan 0.000 0.443 33 Y N -0.276 119.733 120.300 -0.485 0.000 2.615 33 Y HA 0.284 4.837 4.550 0.006 0.000 0.341 33 Y C -0.313 175.418 175.900 -0.281 0.000 1.089 33 Y CA -0.955 56.967 58.100 -0.298 0.000 1.049 33 Y CB 2.284 40.622 38.460 -0.203 0.000 1.296 33 Y HN 0.483 nan 8.280 nan 0.000 0.470 34 S N 1.605 117.273 115.700 -0.054 0.000 2.451 34 S HA 0.420 4.893 4.470 0.006 0.000 0.301 34 S C 0.755 175.259 174.600 -0.159 0.000 1.116 34 S CA -0.635 57.466 58.200 -0.165 0.000 1.093 34 S CB 0.332 63.439 63.200 -0.155 0.000 1.017 34 S HN 0.615 nan 8.310 nan 0.000 0.482 35 I N 4.988 125.411 120.570 -0.245 0.000 2.454 35 I HA -0.123 4.050 4.170 0.006 0.000 0.254 35 I C 1.693 177.760 176.117 -0.083 0.000 1.156 35 I CA 1.455 62.659 61.300 -0.159 0.000 1.433 35 I CB -1.225 36.718 38.000 -0.096 0.000 1.082 35 I HN 0.721 nan 8.210 nan 0.000 0.432 36 F N 1.277 121.135 119.950 -0.154 0.000 2.128 36 F HA -0.193 4.338 4.527 0.006 0.000 0.295 36 F C 2.567 178.235 175.800 -0.221 0.000 1.100 36 F CA 1.478 59.369 58.000 -0.181 0.000 1.260 36 F CB -0.333 38.597 39.000 -0.116 0.000 1.009 36 F HN 0.156 nan 8.300 nan 0.000 0.476 37 T N -3.576 110.995 114.554 0.028 0.000 3.010 37 T HA 0.162 4.516 4.350 0.006 0.000 0.257 37 T C 0.566 175.222 174.700 -0.073 0.000 1.020 37 T CA -0.105 61.971 62.100 -0.041 0.000 0.938 37 T CB 0.045 68.912 68.868 -0.002 0.000 1.049 37 T HN 0.175 nan 8.240 nan 0.000 0.522 38 E N 0.671 120.817 120.200 -0.090 0.000 2.736 38 E HA 0.296 4.650 4.350 0.006 0.000 0.208 38 E C 1.053 177.566 176.600 -0.147 0.000 0.996 38 E CA -0.317 56.051 56.400 -0.054 0.000 1.104 38 E CB 0.556 30.299 29.700 0.071 0.000 1.111 38 E HN 0.375 nan 8.360 nan 0.000 0.455 39 K N 0.614 120.816 120.400 -0.330 0.000 2.063 39 K HA -0.170 4.154 4.320 0.006 0.000 0.208 39 K C 0.974 177.475 176.600 -0.164 0.000 1.048 39 K CA 1.597 57.524 56.287 -0.600 0.000 0.928 39 K CB 0.040 31.782 32.500 -1.263 0.000 0.713 39 K HN 0.086 nan 8.250 nan 0.000 0.442 40 D N 0.640 121.039 120.400 -0.002 0.000 2.123 40 D HA -0.146 4.497 4.640 0.006 0.000 0.196 40 D C 1.754 178.055 176.300 0.002 0.000 0.992 40 D CA 1.259 55.301 54.000 0.070 0.000 0.833 40 D CB 0.023 40.867 40.800 0.074 0.000 0.954 40 D HN 0.182 nan 8.370 nan 0.000 0.455 41 E N 0.028 120.215 120.200 -0.022 0.000 2.072 41 E HA -0.066 4.287 4.350 0.006 0.000 0.191 41 E C 2.138 178.587 176.600 -0.252 0.000 0.985 41 E CA 0.439 56.822 56.400 -0.029 0.000 0.801 41 E CB -0.107 29.686 29.700 0.155 0.000 0.750 41 E HN 0.337 nan 8.360 nan 0.000 0.452 42 I N 0.224 120.568 120.570 -0.378 0.000 2.127 42 I HA -0.253 3.920 4.170 0.006 0.000 0.241 42 I C 2.218 178.164 176.117 -0.285 0.000 1.075 42 I CA 0.725 61.700 61.300 -0.542 0.000 1.334 42 I CB -0.241 37.582 38.000 -0.296 0.000 1.040 42 I HN 0.160 nan 8.210 nan 0.000 0.405 43 L N 0.228 121.412 121.223 -0.066 0.000 2.083 43 L HA -0.202 4.141 4.340 0.006 0.000 0.209 43 L C 2.623 179.418 176.870 -0.126 0.000 1.083 43 L CA 1.953 56.730 54.840 -0.105 0.000 0.752 43 L CB -0.753 41.331 42.059 0.042 0.000 0.899 43 L HN 0.173 nan 8.230 nan 0.000 0.433 44 S N -1.103 114.536 115.700 -0.101 0.000 2.368 44 S HA -0.216 4.257 4.470 0.006 0.000 0.225 44 S C 1.880 176.419 174.600 -0.102 0.000 1.030 44 S CA 1.503 59.645 58.200 -0.096 0.000 0.999 44 S CB -0.467 62.679 63.200 -0.090 0.000 0.844 44 S HN 0.657 nan 8.310 nan 0.000 0.459 45 D N 0.360 120.685 120.400 -0.124 0.000 2.117 45 D HA -0.053 4.590 4.640 0.006 0.000 0.198 45 D C 1.974 178.230 176.300 -0.074 0.000 0.982 45 D CA 1.169 55.122 54.000 -0.078 0.000 0.828 45 D CB -0.373 40.373 40.800 -0.089 0.000 0.967 45 D HN 0.303 nan 8.370 nan 0.000 0.464 46 V N 0.877 120.702 119.914 -0.148 0.000 2.358 46 V HA -0.168 3.956 4.120 0.006 0.000 0.246 46 V C 2.556 178.569 176.094 -0.134 0.000 1.047 46 V CA 1.750 63.954 62.300 -0.161 0.000 1.035 46 V CB -0.817 30.849 31.823 -0.260 0.000 0.658 46 V HN 0.260 nan 8.190 nan 0.000 0.452 47 A N -0.497 122.250 122.820 -0.121 0.000 2.015 47 A HA -0.155 4.169 4.320 0.006 0.000 0.219 47 A C 2.420 180.040 177.584 0.060 0.000 1.163 47 A CA 1.918 53.916 52.037 -0.065 0.000 0.646 47 A CB -0.497 18.494 19.000 -0.016 0.000 0.806 47 A HN 0.511 nan 8.150 nan 0.000 0.448 48 S N -0.025 115.709 115.700 0.056 0.000 2.428 48 S HA 0.010 4.484 4.470 0.006 0.000 0.230 48 S C 0.920 175.682 174.600 0.269 0.000 1.014 48 S CA 0.163 58.422 58.200 0.098 0.000 0.957 48 S CB -0.147 62.981 63.200 -0.121 0.000 0.784 48 S HN 0.464 nan 8.310 nan 0.000 0.499 49 R N 1.574 122.169 120.500 0.158 0.000 2.623 49 R HA 0.166 4.510 4.340 0.006 0.000 0.271 49 R C -0.176 176.125 176.300 0.003 0.000 1.043 49 R CA -0.062 56.126 56.100 0.147 0.000 1.083 49 R CB -0.330 30.039 30.300 0.116 0.000 0.974 49 R HN 0.312 nan 8.270 nan 0.000 0.436 50 L N 3.140 124.314 121.223 -0.081 0.000 2.433 50 L HA 0.085 4.429 4.340 0.006 0.000 0.275 50 L C -0.004 176.564 176.870 -0.503 0.000 1.128 50 L CA -0.145 54.431 54.840 -0.439 0.000 0.875 50 L CB 0.230 42.013 42.059 -0.461 0.000 1.171 50 L HN 0.471 nan 8.230 nan 0.000 0.463 51 W N 6.394 127.217 121.300 -0.795 0.000 2.376 51 W HA 0.459 5.123 4.660 0.006 0.000 0.312 51 W C -1.439 174.653 176.519 -0.713 0.000 1.060 51 W CA -1.216 55.785 57.345 -0.574 0.000 1.221 51 W CB 0.779 30.020 29.460 -0.364 0.000 1.281 51 W HN 0.135 nan 8.180 nan 0.000 0.456 52 F N 5.800 125.597 119.950 -0.254 0.000 2.445 52 F HA 0.356 4.886 4.527 0.006 0.000 0.348 52 F C 0.970 176.430 175.800 -0.567 0.000 1.125 52 F CA -0.767 57.026 58.000 -0.344 0.000 0.983 52 F CB 1.443 40.341 39.000 -0.170 0.000 1.198 52 F HN 0.264 nan 8.300 nan 0.000 0.436 53 T N -0.968 113.241 114.554 -0.574 0.000 2.893 53 T HA 0.489 4.842 4.350 0.006 0.000 0.279 53 T C -0.227 174.290 174.700 -0.305 0.000 0.991 53 T CA -0.654 61.083 62.100 -0.605 0.000 0.950 53 T CB 0.735 69.142 68.868 -0.768 0.000 1.223 53 T HN 0.365 nan 8.240 nan 0.000 0.585 54 Y N 0.595 120.743 120.300 -0.253 0.000 2.457 54 Y HA 0.403 4.957 4.550 0.006 0.000 0.341 54 Y C 1.455 177.280 175.900 -0.126 0.000 1.240 54 Y CA -0.916 57.067 58.100 -0.195 0.000 1.437 54 Y CB 0.617 38.968 38.460 -0.181 0.000 1.328 54 Y HN 0.261 nan 8.280 nan 0.000 0.588 55 R N 1.860 122.454 120.500 0.157 0.000 2.867 55 R HA 0.481 4.825 4.340 0.006 0.000 0.268 55 R C -1.209 175.127 176.300 0.059 0.000 1.014 55 R CA -1.205 54.988 56.100 0.155 0.000 0.946 55 R CB 2.374 32.862 30.300 0.312 0.000 1.208 55 R HN 0.718 nan 8.270 nan 0.000 0.477 56 K N -0.024 120.357 120.400 -0.031 0.000 2.482 56 K HA 0.444 4.768 4.320 0.006 0.000 0.257 56 K C -0.440 176.045 176.600 -0.193 0.000 0.969 56 K CA -0.822 55.336 56.287 -0.215 0.000 0.842 56 K CB 1.478 33.898 32.500 -0.133 0.000 1.359 56 K HN 0.422 nan 8.250 nan 0.000 0.441 57 N N 0.175 118.694 118.700 -0.301 0.000 2.780 57 N HA -0.158 4.586 4.740 0.006 0.000 0.248 57 N C -0.959 174.528 175.510 -0.038 0.000 1.102 57 N CA 1.224 54.181 53.050 -0.156 0.000 0.697 57 N CB -1.619 36.834 38.487 -0.056 0.000 1.028 57 N HN 0.598 nan 8.380 nan 0.000 0.554 58 F N -1.169 118.825 119.950 0.072 0.000 2.457 58 F HA 0.811 5.342 4.527 0.006 0.000 0.330 58 F C -2.159 173.725 175.800 0.140 0.000 1.069 58 F CA -3.275 54.792 58.000 0.112 0.000 1.009 58 F CB -0.710 38.391 39.000 0.169 0.000 1.276 58 F HN -0.264 nan 8.300 nan 0.000 0.492 59 P HA 0.126 nan 4.420 nan 0.000 0.264 59 P C -0.670 176.960 177.300 0.549 0.000 1.183 59 P CA 0.146 63.471 63.100 0.375 0.000 0.763 59 P CB 0.206 32.017 31.700 0.184 0.000 0.807 60 A N 4.733 127.730 122.820 0.296 0.000 2.566 60 A HA 0.026 4.349 4.320 0.006 0.000 0.245 60 A C 0.505 178.249 177.584 0.266 0.000 1.056 60 A CA 0.024 52.202 52.037 0.235 0.000 0.757 60 A CB -0.821 18.250 19.000 0.118 0.000 0.979 60 A HN 0.512 nan 8.150 nan 0.000 0.508 61 I N 2.437 123.135 120.570 0.214 0.000 2.581 61 I HA 0.246 4.419 4.170 0.006 0.000 0.285 61 I C 1.498 177.672 176.117 0.095 0.000 1.129 61 I CA 1.352 62.723 61.300 0.118 0.000 1.397 61 I CB 0.045 38.047 38.000 0.002 0.000 1.399 61 I HN 1.026 nan 8.210 nan 0.000 0.537 62 G N 4.405 113.270 108.800 0.108 0.000 2.160 62 G HA2 -0.179 3.785 3.960 0.006 0.000 0.251 62 G HA3 -0.179 3.785 3.960 0.006 0.000 0.251 62 G C 0.975 175.902 174.900 0.045 0.000 1.008 62 G CA 0.274 45.407 45.100 0.054 0.000 0.724 62 G HN 1.405 nan 8.290 nan 0.000 0.514 63 G N -1.584 107.257 108.800 0.068 0.000 2.640 63 G HA2 -0.144 3.819 3.960 0.006 0.000 0.226 63 G HA3 -0.144 3.819 3.960 0.006 0.000 0.226 63 G C 1.484 176.409 174.900 0.042 0.000 1.222 63 G CA 1.898 47.028 45.100 0.049 0.000 0.729 63 G HN 2.285 nan 8.290 nan 0.000 0.516 64 T N -0.653 113.918 114.554 0.030 0.000 3.040 64 T HA 0.601 4.954 4.350 0.006 0.000 0.266 64 T C 1.361 176.068 174.700 0.012 0.000 1.005 64 T CA 1.127 63.237 62.100 0.017 0.000 0.906 64 T CB 0.871 69.740 68.868 0.002 0.000 1.082 64 T HN 1.421 nan 8.240 nan 0.000 0.531 65 G N 2.189 111.004 108.800 0.024 0.000 2.508 65 G HA2 0.566 4.529 3.960 0.006 0.000 0.278 65 G HA3 0.566 4.529 3.960 0.006 0.000 0.278 65 G C -2.636 172.288 174.900 0.040 0.000 1.389 65 G CA -1.546 43.559 45.100 0.009 0.000 1.050 65 G HN 0.192 nan 8.290 nan 0.000 0.522 66 P HA 0.157 nan 4.420 nan 0.000 0.269 66 P C 0.673 178.045 177.300 0.119 0.000 1.209 66 P CA 0.261 63.426 63.100 0.107 0.000 0.776 66 P CB 0.857 32.702 31.700 0.242 0.000 0.876 67 T N -2.734 111.747 114.554 -0.122 0.000 3.054 67 T HA 0.278 4.632 4.350 0.006 0.000 0.255 67 T C 0.436 174.311 174.700 -1.375 0.000 1.035 67 T CA -0.136 61.676 62.100 -0.480 0.000 0.941 67 T CB -0.119 68.597 68.868 -0.252 0.000 1.026 67 T HN 0.344 nan 8.240 nan 0.000 0.533 68 S N 1.119 116.340 115.700 -0.799 0.000 2.579 68 S HA 0.458 4.932 4.470 0.006 0.000 0.272 68 S C -1.156 173.422 174.600 -0.037 0.000 1.141 68 S CA -0.522 57.311 58.200 -0.612 0.000 0.843 68 S CB 1.701 64.712 63.200 -0.315 0.000 1.122 68 S HN 0.389 nan 8.310 nan 0.000 0.468 69 D N 1.189 121.488 120.400 -0.169 0.000 2.479 69 D HA 0.117 4.761 4.640 0.006 0.000 0.218 69 D C -0.128 175.475 176.300 -1.160 0.000 1.177 69 D CA -0.102 53.369 54.000 -0.882 0.000 0.830 69 D CB -0.185 40.043 40.800 -0.953 0.000 1.014 69 D HN 0.407 nan 8.370 nan 0.000 0.503 70 T N 0.469 114.560 114.554 -0.771 0.000 2.908 70 T HA 0.372 4.726 4.350 0.006 0.000 0.301 70 T C 1.511 175.734 174.700 -0.795 0.000 1.019 70 T CA 1.401 62.843 62.100 -1.096 0.000 1.152 70 T CB 0.968 69.540 68.868 -0.493 0.000 0.966 70 T HN 0.493 nan 8.240 nan 0.000 0.540 71 G N 2.784 111.021 108.800 -0.938 0.000 2.320 71 G HA2 -0.246 3.718 3.960 0.006 0.000 0.242 71 G HA3 -0.246 3.718 3.960 0.006 0.000 0.242 71 G C 0.891 175.786 174.900 -0.007 0.000 1.033 71 G CA 0.567 45.533 45.100 -0.223 0.000 0.620 71 G HN 0.862 nan 8.290 nan 0.000 0.517 72 W N -0.268 120.944 121.300 -0.147 0.000 2.835 72 W HA 0.498 5.162 4.660 0.006 0.000 0.278 72 W C 1.424 177.876 176.519 -0.112 0.000 1.075 72 W CA 0.694 58.015 57.345 -0.039 0.000 1.439 72 W CB -0.300 29.280 29.460 0.200 0.000 0.927 72 W HN 0.581 nan 8.180 nan 0.000 0.604 73 G N 2.068 110.490 108.800 -0.630 0.000 3.181 73 G HA2 -0.027 3.937 3.960 0.006 0.000 0.219 73 G HA3 -0.027 3.937 3.960 0.006 0.000 0.219 73 G C 1.513 176.323 174.900 -0.149 0.000 1.182 73 G CA 0.837 45.648 45.100 -0.481 0.000 0.791 73 G HN 0.216 nan 8.290 nan 0.000 0.537 74 S N 0.845 116.533 115.700 -0.020 0.000 2.359 74 S HA -0.279 4.194 4.470 0.006 0.000 0.223 74 S C 2.234 176.717 174.600 -0.196 0.000 1.039 74 S CA 1.845 59.948 58.200 -0.162 0.000 1.042 74 S CB -0.316 62.837 63.200 -0.078 0.000 0.915 74 S HN 0.220 nan 8.310 nan 0.000 0.439 75 M N 0.936 120.454 119.600 -0.136 0.000 2.296 75 M HA 0.259 4.742 4.480 0.006 0.000 0.265 75 M C 1.614 177.867 176.300 -0.078 0.000 1.064 75 M CA 0.999 56.261 55.300 -0.063 0.000 1.109 75 M CB -0.919 31.710 32.600 0.050 0.000 1.396 75 M HN 0.340 nan 8.290 nan 0.000 0.430 76 L N -0.327 120.794 121.223 -0.170 0.000 2.056 76 L HA -0.128 4.216 4.340 0.006 0.000 0.207 76 L C 2.439 179.220 176.870 -0.149 0.000 1.078 76 L CA 1.418 56.139 54.840 -0.198 0.000 0.749 76 L CB -0.959 40.912 42.059 -0.313 0.000 0.901 76 L HN 0.187 nan 8.230 nan 0.000 0.433 77 R N -1.022 119.375 120.500 -0.171 0.000 2.092 77 R HA -0.075 4.269 4.340 0.006 0.000 0.231 77 R C 2.342 178.583 176.300 -0.098 0.000 1.119 77 R CA 1.412 57.426 56.100 -0.145 0.000 0.970 77 R CB -1.542 28.626 30.300 -0.220 0.000 0.864 77 R HN 0.377 nan 8.270 nan 0.000 0.440 78 C N -0.375 118.860 119.300 -0.108 0.000 2.440 78 C HA -0.001 4.463 4.460 0.006 0.000 0.278 78 C C 2.738 177.659 174.990 -0.115 0.000 1.295 78 C CA 0.770 59.742 59.018 -0.077 0.000 1.738 78 C CB -1.349 26.371 27.740 -0.033 0.000 1.987 78 C HN 0.625 nan 8.230 nan 0.000 0.492 79 G N -0.363 108.396 108.800 -0.068 0.000 2.418 79 G HA2 -0.225 3.738 3.960 0.006 0.000 0.217 79 G HA3 -0.225 3.738 3.960 0.006 0.000 0.217 79 G C 1.576 176.446 174.900 -0.050 0.000 1.158 79 G CA 0.554 45.626 45.100 -0.046 0.000 0.771 79 G HN 0.667 nan 8.290 nan 0.000 0.545 80 Q N -0.531 119.235 119.800 -0.057 0.000 2.084 80 Q HA -0.025 4.319 4.340 0.006 0.000 0.202 80 Q C 2.718 178.620 176.000 -0.163 0.000 0.978 80 Q CA 1.294 57.067 55.803 -0.050 0.000 0.844 80 Q CB -0.225 28.376 28.738 -0.228 0.000 0.898 80 Q HN 0.475 nan 8.270 nan 0.000 0.426 81 M N -0.064 119.461 119.600 -0.126 0.000 2.117 81 M HA -0.162 4.322 4.480 0.006 0.000 0.262 81 M C 2.311 178.241 176.300 -0.617 0.000 1.065 81 M CA 1.258 56.393 55.300 -0.274 0.000 1.114 81 M CB -0.259 32.160 32.600 -0.302 0.000 1.361 81 M HN 0.275 nan 8.290 nan 0.000 0.408 82 I N -0.449 119.676 120.570 -0.743 0.000 2.353 82 I HA -0.272 3.901 4.170 0.006 0.000 0.248 82 I C 2.146 178.160 176.117 -0.171 0.000 1.119 82 I CA 1.212 62.190 61.300 -0.536 0.000 1.417 82 I CB -0.017 37.819 38.000 -0.273 0.000 1.078 82 I HN 0.094 nan 8.210 nan 0.000 0.421 83 F N 1.292 121.100 119.950 -0.236 0.000 2.259 83 F HA -0.067 4.463 4.527 0.006 0.000 0.298 83 F C 2.396 178.114 175.800 -0.137 0.000 1.088 83 F CA 1.252 59.150 58.000 -0.171 0.000 1.358 83 F CB -0.367 38.536 39.000 -0.162 0.000 1.040 83 F HN 0.086 nan 8.300 nan 0.000 0.505 84 A N -0.614 122.118 122.820 -0.147 0.000 1.930 84 A HA -0.225 4.099 4.320 0.006 0.000 0.217 84 A C 2.047 179.529 177.584 -0.170 0.000 1.175 84 A CA 1.613 53.486 52.037 -0.274 0.000 0.627 84 A CB -0.770 17.856 19.000 -0.625 0.000 0.815 84 A HN 0.426 nan 8.150 nan 0.000 0.443 85 Q N 0.210 119.920 119.800 -0.151 0.000 2.084 85 Q HA -0.038 4.305 4.340 0.006 0.000 0.202 85 Q C 1.998 177.868 176.000 -0.217 0.000 0.978 85 Q CA 2.196 57.959 55.803 -0.067 0.000 0.844 85 Q CB -0.669 28.119 28.738 0.082 0.000 0.898 85 Q HN 0.533 nan 8.270 nan 0.000 0.426 86 A N -0.122 122.474 122.820 -0.373 0.000 1.877 86 A HA -0.136 4.187 4.320 0.006 0.000 0.216 86 A C 1.982 179.084 177.584 -0.804 0.000 1.186 86 A CA 1.490 53.100 52.037 -0.710 0.000 0.620 86 A CB -0.756 17.788 19.000 -0.760 0.000 0.822 86 A HN 0.420 nan 8.150 nan 0.000 0.443 87 L N -0.522 120.393 121.223 -0.515 0.000 2.046 87 L HA -0.134 4.210 4.340 0.006 0.000 0.208 87 L C 2.593 179.338 176.870 -0.208 0.000 1.077 87 L CA 1.384 56.043 54.840 -0.302 0.000 0.747 87 L CB -0.678 41.402 42.059 0.035 0.000 0.896 87 L HN 0.204 nan 8.230 nan 0.000 0.432 88 V N -1.501 118.316 119.914 -0.160 0.000 2.287 88 V HA -0.372 3.752 4.120 0.006 0.000 0.248 88 V C 2.525 178.545 176.094 -0.124 0.000 1.053 88 V CA 1.951 64.185 62.300 -0.111 0.000 1.027 88 V CB -0.566 31.246 31.823 -0.018 0.000 0.646 88 V HN 0.573 nan 8.190 nan 0.000 0.447 89 C N -0.733 118.435 119.300 -0.221 0.000 2.435 89 C HA -0.092 4.372 4.460 0.006 0.000 0.279 89 C C 2.857 177.748 174.990 -0.165 0.000 1.321 89 C CA 0.857 59.779 59.018 -0.160 0.000 1.752 89 C CB -1.173 26.432 27.740 -0.224 0.000 1.959 89 C HN 0.496 nan 8.230 nan 0.000 0.500 90 R N 0.020 120.237 120.500 -0.471 0.000 2.093 90 R HA -0.047 4.297 4.340 0.006 0.000 0.224 90 R C 1.714 177.789 176.300 -0.375 0.000 1.101 90 R CA 1.351 57.250 56.100 -0.334 0.000 0.979 90 R CB -0.355 29.597 30.300 -0.580 0.000 0.877 90 R HN 0.628 nan 8.270 nan 0.000 0.441 91 H N -1.001 117.969 119.070 -0.166 0.000 2.639 91 H HA 0.165 4.725 4.556 0.006 0.000 0.267 91 H C 1.537 176.840 175.328 -0.041 0.000 0.958 91 H CA 0.527 56.508 56.048 -0.112 0.000 1.221 91 H CB 0.763 30.444 29.762 -0.135 0.000 1.446 91 H HN 0.146 nan 8.280 nan 0.000 0.512 92 L N -1.068 120.171 121.223 0.026 0.000 2.803 92 L HA 0.343 4.687 4.340 0.006 0.000 0.246 92 L C 0.602 177.542 176.870 0.118 0.000 1.100 92 L CA 0.346 55.175 54.840 -0.019 0.000 0.919 92 L CB 1.049 42.875 42.059 -0.388 0.000 1.285 92 L HN 0.238 nan 8.230 nan 0.000 0.522 93 G N 0.928 109.801 108.800 0.121 0.000 2.692 93 G HA2 -0.237 3.727 3.960 0.006 0.000 0.686 93 G HA3 -0.237 3.727 3.960 0.006 0.000 0.686 93 G C -0.057 174.989 174.900 0.242 0.000 1.243 93 G CA -0.092 45.117 45.100 0.182 0.000 0.782 93 G HN 0.131 nan 8.290 nan 0.000 0.625 94 R N 0.034 120.669 120.500 0.225 0.000 2.237 94 R HA 0.031 4.375 4.340 0.006 0.000 0.219 94 R C 1.691 178.132 176.300 0.235 0.000 1.080 94 R CA 2.194 58.435 56.100 0.235 0.000 0.995 94 R CB -0.065 30.366 30.300 0.217 0.000 0.875 94 R HN 0.562 nan 8.270 nan 0.000 0.462 95 D N -1.168 119.365 120.400 0.222 0.000 2.348 95 D HA -0.091 4.552 4.640 0.006 0.000 0.211 95 D C -0.089 176.332 176.300 0.203 0.000 0.998 95 D CA 0.130 54.238 54.000 0.180 0.000 0.873 95 D CB -0.139 40.745 40.800 0.140 0.000 0.925 95 D HN 0.204 nan 8.370 nan 0.000 0.524 96 W N 2.609 123.966 121.300 0.094 0.000 2.170 96 W HA 0.084 4.747 4.660 0.006 0.000 0.342 96 W C 0.080 176.652 176.519 0.089 0.000 1.294 96 W CA 0.135 57.534 57.345 0.090 0.000 1.246 96 W CB 0.537 30.063 29.460 0.111 0.000 1.156 96 W HN -0.324 nan 8.180 nan 0.000 0.572 97 R N 4.535 124.415 120.500 -1.034 0.000 2.698 97 R HA 0.199 4.542 4.340 0.006 0.000 0.275 97 R C -1.711 173.751 176.300 -1.398 0.000 1.001 97 R CA -0.993 54.493 56.100 -1.024 0.000 0.896 97 R CB 1.097 31.134 30.300 -0.439 0.000 1.218 97 R HN 0.755 nan 8.270 nan 0.000 0.462 98 W N 1.962 122.489 121.300 -1.289 0.000 2.449 98 W HA 0.495 5.159 4.660 0.006 0.000 0.331 98 W C -0.796 175.395 176.519 -0.547 0.000 1.119 98 W CA 0.055 56.855 57.345 -0.908 0.000 1.240 98 W CB 1.512 30.509 29.460 -0.771 0.000 1.251 98 W HN 0.346 nan 8.180 nan 0.000 0.576 99 T N 5.301 119.107 114.554 -1.248 0.000 2.921 99 T HA 0.117 4.470 4.350 0.006 0.000 0.297 99 T C -0.841 172.915 174.700 -1.574 0.000 1.013 99 T CA -0.688 60.722 62.100 -1.149 0.000 0.990 99 T CB 1.564 70.069 68.868 -0.606 0.000 1.023 99 T HN 0.536 nan 8.240 nan 0.000 0.447 100 Q N 1.700 120.607 119.800 -1.488 0.000 2.337 100 Q HA 0.373 4.717 4.340 0.006 0.000 0.270 100 Q C 1.178 176.904 176.000 -0.456 0.000 1.002 100 Q CA 0.890 56.120 55.803 -0.955 0.000 0.888 100 Q CB 0.215 28.658 28.738 -0.492 0.000 1.222 100 Q HN 0.955 nan 8.270 nan 0.000 0.400 101 R N -1.074 119.286 120.500 -0.234 0.000 4.010 101 R HA -0.215 4.129 4.340 0.006 0.000 0.409 101 R C -0.281 175.945 176.300 -0.122 0.000 1.120 101 R CA 2.179 58.212 56.100 -0.110 0.000 1.244 101 R CB -3.047 27.196 30.300 -0.095 0.000 1.799 101 R HN 0.836 nan 8.270 nan 0.000 0.559 102 K N 1.606 121.879 120.400 -0.212 0.000 2.185 102 K HA 0.714 5.038 4.320 0.006 0.000 0.269 102 K C 0.197 176.755 176.600 -0.070 0.000 0.987 102 K CA -0.601 55.589 56.287 -0.160 0.000 0.865 102 K CB 0.952 33.306 32.500 -0.244 0.000 1.090 102 K HN 0.513 nan 8.250 nan 0.000 0.450 103 R N 2.418 122.926 120.500 0.014 0.000 2.537 103 R HA 0.034 4.378 4.340 0.006 0.000 0.281 103 R C -0.393 175.997 176.300 0.150 0.000 0.988 103 R CA 0.302 56.471 56.100 0.116 0.000 1.077 103 R CB 0.453 30.810 30.300 0.094 0.000 0.932 103 R HN 0.793 nan 8.270 nan 0.000 0.409 104 Q N 3.430 123.417 119.800 0.310 0.000 2.301 104 Q HA 0.478 4.822 4.340 0.006 0.000 0.267 104 Q C -2.064 174.193 176.000 0.428 0.000 1.035 104 Q CA -2.245 53.733 55.803 0.292 0.000 0.856 104 Q CB 1.082 29.836 28.738 0.027 0.000 1.337 104 Q HN 0.361 nan 8.270 nan 0.000 0.450 105 P HA -0.027 nan 4.420 nan 0.000 0.269 105 P C 0.061 177.606 177.300 0.408 0.000 1.211 105 P CA 0.097 63.380 63.100 0.305 0.000 0.781 105 P CB 0.613 32.447 31.700 0.224 0.000 0.877 106 D N -0.121 120.464 120.400 0.309 0.000 2.178 106 D HA -0.133 4.510 4.640 0.006 0.000 0.201 106 D C 1.838 178.277 176.300 0.232 0.000 0.980 106 D CA 1.648 55.822 54.000 0.289 0.000 0.842 106 D CB -0.529 40.351 40.800 0.133 0.000 0.948 106 D HN 0.375 nan 8.370 nan 0.000 0.472 107 S N -0.253 115.571 115.700 0.207 0.000 2.399 107 S HA -0.251 4.223 4.470 0.006 0.000 0.231 107 S C 2.091 176.789 174.600 0.164 0.000 1.022 107 S CA 0.745 59.077 58.200 0.220 0.000 0.983 107 S CB -0.845 62.528 63.200 0.289 0.000 0.803 107 S HN 0.395 nan 8.310 nan 0.000 0.480 108 Y N 2.184 122.480 120.300 -0.006 0.000 2.097 108 Y HA -0.100 4.453 4.550 0.006 0.000 0.282 108 Y C 1.770 177.575 175.900 -0.158 0.000 1.152 108 Y CA 1.305 59.293 58.100 -0.186 0.000 1.136 108 Y CB -0.847 37.452 38.460 -0.269 0.000 0.975 108 Y HN 0.229 nan 8.280 nan 0.000 0.498 109 F N -0.181 119.710 119.950 -0.099 0.000 2.365 109 F HA -0.155 4.375 4.527 0.006 0.000 0.300 109 F C 2.525 178.184 175.800 -0.235 0.000 1.090 109 F CA 1.421 59.295 58.000 -0.209 0.000 1.408 109 F CB -0.535 38.457 39.000 -0.012 0.000 1.060 109 F HN 0.001 nan 8.300 nan 0.000 0.534 110 S N -0.396 115.246 115.700 -0.096 0.000 2.387 110 S HA -0.096 4.378 4.470 0.006 0.000 0.226 110 S C 2.275 176.788 174.600 -0.146 0.000 1.026 110 S CA 0.936 58.933 58.200 -0.339 0.000 0.972 110 S CB -0.351 62.337 63.200 -0.854 0.000 0.814 110 S HN 0.136 nan 8.310 nan 0.000 0.477 111 V N 1.898 121.851 119.914 0.066 0.000 2.270 111 V HA -0.095 4.029 4.120 0.006 0.000 0.245 111 V C 2.253 178.473 176.094 0.210 0.000 1.043 111 V CA 1.395 63.862 62.300 0.278 0.000 1.014 111 V CB -0.630 31.306 31.823 0.189 0.000 0.645 111 V HN 0.362 nan 8.190 nan 0.000 0.447 112 L N 1.290 122.430 121.223 -0.138 0.000 2.042 112 L HA -0.202 4.141 4.340 0.006 0.000 0.210 112 L C 2.174 179.004 176.870 -0.067 0.000 1.076 112 L CA 2.527 57.259 54.840 -0.181 0.000 0.749 112 L CB -1.113 40.613 42.059 -0.554 0.000 0.893 112 L HN 0.493 nan 8.230 nan 0.000 0.432 113 N N -0.104 118.541 118.700 -0.092 0.000 2.166 113 N HA -0.174 4.570 4.740 0.006 0.000 0.186 113 N C 1.747 177.185 175.510 -0.120 0.000 1.019 113 N CA 1.458 54.444 53.050 -0.105 0.000 0.856 113 N CB -0.280 38.129 38.487 -0.131 0.000 0.993 113 N HN 0.463 nan 8.380 nan 0.000 0.426 114 A N -1.301 121.478 122.820 -0.067 0.000 2.125 114 A HA -0.003 4.321 4.320 0.006 0.000 0.219 114 A C 1.026 178.358 177.584 -0.420 0.000 1.156 114 A CA 0.845 52.770 52.037 -0.187 0.000 0.671 114 A CB -0.658 18.354 19.000 0.021 0.000 0.794 114 A HN 0.426 nan 8.150 nan 0.000 0.459 115 F N -0.775 119.115 119.950 -0.099 0.000 2.682 115 F HA 0.328 4.859 4.527 0.006 0.000 0.308 115 F C 0.408 176.038 175.800 -0.283 0.000 1.093 115 F CA -0.898 56.930 58.000 -0.285 0.000 1.244 115 F CB 0.331 38.935 39.000 -0.661 0.000 1.052 115 F HN -0.046 nan 8.300 nan 0.000 0.573 116 I N 1.415 121.942 120.570 -0.071 0.000 2.754 116 I HA -0.091 4.082 4.170 0.006 0.000 0.285 116 I C 0.567 176.641 176.117 -0.072 0.000 1.166 116 I CA -0.000 61.275 61.300 -0.042 0.000 1.417 116 I CB 0.103 38.069 38.000 -0.057 0.000 1.382 116 I HN 0.119 nan 8.210 nan 0.000 0.588 117 D N 7.260 127.649 120.400 -0.018 0.000 2.541 117 D HA 0.117 4.761 4.640 0.006 0.000 0.231 117 D C 0.480 176.669 176.300 -0.185 0.000 1.163 117 D CA 0.182 54.123 54.000 -0.098 0.000 1.077 117 D CB 0.023 40.770 40.800 -0.088 0.000 1.110 117 D HN 0.472 nan 8.370 nan 0.000 0.499 118 R N -0.767 119.514 120.500 -0.365 0.000 2.594 118 R HA 0.227 4.570 4.340 0.006 0.000 0.265 118 R C 0.350 176.290 176.300 -0.601 0.000 1.070 118 R CA -0.858 54.892 56.100 -0.584 0.000 0.909 118 R CB 1.223 31.346 30.300 -0.295 0.000 1.243 118 R HN -0.239 nan 8.270 nan 0.000 0.455 119 K N 0.987 120.984 120.400 -0.672 0.000 2.160 119 K HA -0.211 4.113 4.320 0.006 0.000 0.206 119 K C 1.607 178.042 176.600 -0.275 0.000 1.047 119 K CA 2.422 58.495 56.287 -0.357 0.000 0.930 119 K CB -0.426 31.931 32.500 -0.240 0.000 0.720 119 K HN 0.840 nan 8.250 nan 0.000 0.450 120 D N 1.359 121.590 120.400 -0.283 0.000 2.363 120 D HA 0.018 4.662 4.640 0.006 0.000 0.220 120 D C 0.599 176.677 176.300 -0.370 0.000 0.994 120 D CA 0.339 54.168 54.000 -0.286 0.000 0.890 120 D CB 0.046 40.697 40.800 -0.248 0.000 0.906 120 D HN 0.108 nan 8.370 nan 0.000 0.530 121 S N -0.243 115.242 115.700 -0.357 0.000 2.537 121 S HA 0.403 4.877 4.470 0.006 0.000 0.275 121 S C 0.496 174.843 174.600 -0.422 0.000 1.272 121 S CA -0.723 57.229 58.200 -0.414 0.000 1.050 121 S CB 0.903 63.912 63.200 -0.317 0.000 0.961 121 S HN 0.397 nan 8.310 nan 0.000 0.496 122 Y N 1.344 121.357 120.300 -0.479 0.000 2.102 122 Y HA -0.213 4.341 4.550 0.006 0.000 0.280 122 Y C 1.012 176.370 175.900 -0.903 0.000 1.178 122 Y CA 1.564 59.212 58.100 -0.754 0.000 1.146 122 Y CB -0.496 37.321 38.460 -1.072 0.000 0.968 122 Y HN 0.728 nan 8.280 nan 0.000 0.504 123 Y N -0.519 119.609 120.300 -0.287 0.000 2.736 123 Y HA 0.320 4.873 4.550 0.006 0.000 0.293 123 Y C 0.680 176.371 175.900 -0.347 0.000 1.062 123 Y CA -0.746 57.113 58.100 -0.402 0.000 1.247 123 Y CB -0.199 37.835 38.460 -0.710 0.000 1.200 123 Y HN -0.137 nan 8.280 nan 0.000 0.552 124 S N -0.745 114.845 115.700 -0.183 0.000 2.614 124 S HA 0.079 4.553 4.470 0.006 0.000 0.265 124 S C 1.221 175.767 174.600 -0.090 0.000 1.303 124 S CA -0.632 57.486 58.200 -0.137 0.000 1.000 124 S CB 1.251 64.369 63.200 -0.138 0.000 0.935 124 S HN 0.388 nan 8.310 nan 0.000 0.551 125 I N 1.129 121.621 120.570 -0.130 0.000 2.335 125 I HA -0.172 4.001 4.170 0.006 0.000 0.251 125 I C 1.981 178.015 176.117 -0.137 0.000 1.129 125 I CA 1.869 63.058 61.300 -0.184 0.000 1.402 125 I CB -0.658 37.128 38.000 -0.356 0.000 1.069 125 I HN 0.808 nan 8.210 nan 0.000 0.424 126 H N -0.043 118.906 119.070 -0.201 0.000 2.293 126 H HA -0.127 4.433 4.556 0.006 0.000 0.300 126 H C 2.232 177.510 175.328 -0.083 0.000 1.082 126 H CA 1.808 57.783 56.048 -0.122 0.000 1.308 126 H CB -0.344 29.327 29.762 -0.151 0.000 1.375 126 H HN 0.347 nan 8.280 nan 0.000 0.495 127 Q N 0.194 120.006 119.800 0.020 0.000 2.084 127 Q HA -0.096 4.248 4.340 0.006 0.000 0.202 127 Q C 2.620 178.618 176.000 -0.003 0.000 0.978 127 Q CA 1.116 56.897 55.803 -0.037 0.000 0.844 127 Q CB -0.228 28.448 28.738 -0.104 0.000 0.898 127 Q HN 0.518 nan 8.270 nan 0.000 0.426 128 I N 0.647 121.221 120.570 0.006 0.000 2.142 128 I HA -0.273 3.901 4.170 0.006 0.000 0.240 128 I C 2.447 178.631 176.117 0.111 0.000 1.078 128 I CA 1.134 62.464 61.300 0.050 0.000 1.343 128 I CB -0.529 37.475 38.000 0.008 0.000 1.046 128 I HN 0.070 nan 8.210 nan 0.000 0.405 129 A N 0.308 123.177 122.820 0.083 0.000 1.908 129 A HA -0.265 4.058 4.320 0.006 0.000 0.218 129 A C 2.266 179.921 177.584 0.118 0.000 1.181 129 A CA 1.739 53.857 52.037 0.136 0.000 0.627 129 A CB -0.668 18.410 19.000 0.131 0.000 0.818 129 A HN 0.523 nan 8.150 nan 0.000 0.445 130 Q N -1.906 117.932 119.800 0.064 0.000 2.123 130 Q HA -0.118 4.225 4.340 0.006 0.000 0.199 130 Q C 2.066 178.091 176.000 0.041 0.000 0.966 130 Q CA 1.474 57.300 55.803 0.039 0.000 0.845 130 Q CB -0.266 28.480 28.738 0.013 0.000 0.907 130 Q HN 0.659 nan 8.270 nan 0.000 0.439 131 M N 0.677 120.305 119.600 0.047 0.000 2.229 131 M HA -0.001 4.482 4.480 0.006 0.000 0.264 131 M C 1.825 178.165 176.300 0.066 0.000 1.063 131 M CA 1.621 56.949 55.300 0.047 0.000 1.114 131 M CB -0.530 32.099 32.600 0.048 0.000 1.387 131 M HN 0.164 nan 8.290 nan 0.000 0.420 132 G N -0.881 107.994 108.800 0.126 0.000 2.470 132 G HA2 -0.120 3.844 3.960 0.006 0.000 0.220 132 G HA3 -0.120 3.844 3.960 0.006 0.000 0.220 132 G C 1.381 176.309 174.900 0.047 0.000 1.121 132 G CA 1.043 46.218 45.100 0.126 0.000 0.766 132 G HN 0.422 nan 8.290 nan 0.000 0.553 133 V N 1.411 121.357 119.914 0.052 0.000 2.343 133 V HA -0.080 4.044 4.120 0.006 0.000 0.247 133 V C 3.039 179.133 176.094 0.001 0.000 1.051 133 V CA 1.863 64.175 62.300 0.020 0.000 1.036 133 V CB -0.947 30.885 31.823 0.015 0.000 0.654 133 V HN 0.424 nan 8.190 nan 0.000 0.451 134 G N -0.628 108.175 108.800 0.005 0.000 2.559 134 G HA2 -0.134 3.829 3.960 0.006 0.000 0.216 134 G HA3 -0.134 3.829 3.960 0.006 0.000 0.216 134 G C 1.236 176.126 174.900 -0.015 0.000 1.126 134 G CA 0.273 45.372 45.100 -0.001 0.000 0.778 134 G HN 0.497 nan 8.290 nan 0.000 0.543 135 E N -0.069 120.112 120.200 -0.030 0.000 2.463 135 E HA 0.187 4.540 4.350 0.006 0.000 0.193 135 E C 1.626 178.184 176.600 -0.069 0.000 1.041 135 E CA 0.420 56.784 56.400 -0.059 0.000 0.879 135 E CB 0.286 29.928 29.700 -0.097 0.000 0.997 135 E HN 0.377 nan 8.360 nan 0.000 0.478 136 G N 1.874 110.646 108.800 -0.048 0.000 2.132 136 G HA2 -0.210 3.753 3.960 0.006 0.000 0.234 136 G HA3 -0.210 3.753 3.960 0.006 0.000 0.234 136 G C 0.098 174.969 174.900 -0.047 0.000 0.989 136 G CA -0.147 44.928 45.100 -0.043 0.000 0.676 136 G HN -0.020 nan 8.290 nan 0.000 0.522 137 K N 1.326 121.696 120.400 -0.049 0.000 2.339 137 K HA 0.536 4.859 4.320 0.006 0.000 0.264 137 K C 0.379 177.007 176.600 0.045 0.000 0.986 137 K CA -0.364 55.913 56.287 -0.016 0.000 0.866 137 K CB 1.559 33.994 32.500 -0.108 0.000 1.103 137 K HN 0.182 nan 8.250 nan 0.000 0.441 138 S N 2.352 118.069 115.700 0.028 0.000 2.579 138 S HA 0.206 4.679 4.470 0.006 0.000 0.275 138 S C 0.918 175.514 174.600 -0.007 0.000 1.345 138 S CA -0.459 57.739 58.200 -0.004 0.000 1.031 138 S CB 0.472 63.649 63.200 -0.038 0.000 0.892 138 S HN 0.392 nan 8.310 nan 0.000 0.529 139 I N 2.230 122.755 120.570 -0.074 0.000 2.587 139 I HA 0.254 4.428 4.170 0.006 0.000 0.284 139 I C 1.371 177.236 176.117 -0.419 0.000 1.134 139 I CA 0.711 61.904 61.300 -0.179 0.000 1.410 139 I CB -0.049 37.855 38.000 -0.159 0.000 1.392 139 I HN 1.001 nan 8.210 nan 0.000 0.545 140 G N 4.373 112.752 108.800 -0.702 0.000 2.184 140 G HA2 -0.242 3.722 3.960 0.006 0.000 0.206 140 G HA3 -0.242 3.722 3.960 0.006 0.000 0.206 140 G C 0.143 174.910 174.900 -0.223 0.000 0.995 140 G CA -0.285 44.175 45.100 -1.067 0.000 0.651 140 G HN 0.599 nan 8.290 nan 0.000 0.511 141 Q N 0.117 119.941 119.800 0.039 0.000 2.261 141 Q HA 0.459 4.803 4.340 0.006 0.000 0.252 141 Q C 0.032 176.370 176.000 0.563 0.000 0.915 141 Q CA -0.955 54.987 55.803 0.232 0.000 0.915 141 Q CB 0.467 29.295 28.738 0.150 0.000 1.204 141 Q HN 0.238 nan 8.270 nan 0.000 0.421 142 W N 2.883 124.338 121.300 0.257 0.000 2.193 142 W HA 0.060 4.723 4.660 0.005 0.000 0.338 142 W C -0.430 176.343 176.519 0.423 0.000 1.310 142 W CA -0.213 57.316 57.345 0.307 0.000 1.243 142 W CB -0.127 29.455 29.460 0.203 0.000 1.165 142 W HN 0.520 nan 8.180 nan 0.000 0.566 143 Y N 1.007 121.483 120.300 0.293 0.000 2.457 143 Y HA 0.637 5.191 4.550 0.007 0.000 0.333 143 Y C 0.951 176.935 175.900 0.139 0.000 1.119 143 Y CA -1.693 56.513 58.100 0.176 0.000 1.143 143 Y CB 1.073 39.607 38.460 0.124 0.000 1.230 143 Y HN 0.420 nan 8.280 nan 0.000 0.469 144 G N 1.492 110.424 108.800 0.219 0.000 2.521 144 G HA2 0.431 4.395 3.960 0.006 0.000 0.323 144 G HA3 0.431 4.395 3.960 0.006 0.000 0.323 144 G C -2.169 172.807 174.900 0.127 0.000 1.211 144 G CA -1.702 43.487 45.100 0.147 0.000 0.979 144 G HN 0.363 nan 8.290 nan 0.000 0.490 145 P HA -0.147 nan 4.420 nan 0.000 0.214 145 P C 1.649 178.983 177.300 0.057 0.000 1.163 145 P CA 1.311 64.463 63.100 0.085 0.000 0.883 145 P CB 0.207 31.955 31.700 0.080 0.000 0.788 146 N N -1.370 117.349 118.700 0.032 0.000 2.104 146 N HA -0.143 4.601 4.740 0.006 0.000 0.190 146 N C 1.509 177.009 175.510 -0.015 0.000 1.024 146 N CA 2.061 55.112 53.050 0.003 0.000 0.853 146 N CB -0.927 37.555 38.487 -0.007 0.000 1.008 146 N HN -0.024 nan 8.380 nan 0.000 0.424 147 T N -0.552 113.981 114.554 -0.034 0.000 2.684 147 T HA -0.132 4.221 4.350 0.006 0.000 0.267 147 T C 1.888 176.561 174.700 -0.046 0.000 1.036 147 T CA 1.349 63.378 62.100 -0.118 0.000 1.148 147 T CB -0.641 68.053 68.868 -0.290 0.000 0.863 147 T HN 0.153 nan 8.240 nan 0.000 0.436 148 V N 1.200 121.178 119.914 0.107 0.000 2.427 148 V HA -0.033 4.091 4.120 0.006 0.000 0.248 148 V C 2.609 178.733 176.094 0.050 0.000 1.051 148 V CA 1.750 64.170 62.300 0.200 0.000 1.048 148 V CB -0.915 31.051 31.823 0.239 0.000 0.666 148 V HN 0.511 nan 8.190 nan 0.000 0.456 149 A N -0.941 121.891 122.820 0.020 0.000 1.902 149 A HA -0.217 4.106 4.320 0.006 0.000 0.217 149 A C 2.099 179.657 177.584 -0.044 0.000 1.181 149 A CA 1.668 53.696 52.037 -0.016 0.000 0.623 149 A CB -0.484 18.517 19.000 0.001 0.000 0.818 149 A HN 0.593 nan 8.150 nan 0.000 0.443 150 Q N -0.302 119.476 119.800 -0.036 0.000 2.124 150 Q HA -0.099 4.245 4.340 0.006 0.000 0.202 150 Q C 2.307 178.286 176.000 -0.035 0.000 0.977 150 Q CA 1.546 57.324 55.803 -0.043 0.000 0.850 150 Q CB -0.726 27.983 28.738 -0.049 0.000 0.901 150 Q HN 0.491 nan 8.270 nan 0.000 0.429 151 V N 1.153 121.057 119.914 -0.018 0.000 2.427 151 V HA -0.214 3.910 4.120 0.006 0.000 0.248 151 V C 2.404 178.478 176.094 -0.034 0.000 1.051 151 V CA 1.181 63.487 62.300 0.011 0.000 1.048 151 V CB -0.509 31.370 31.823 0.094 0.000 0.666 151 V HN 0.247 nan 8.190 nan 0.000 0.456 152 L N -0.102 121.041 121.223 -0.133 0.000 2.083 152 L HA -0.204 4.139 4.340 0.006 0.000 0.209 152 L C 2.581 179.278 176.870 -0.287 0.000 1.083 152 L CA 1.859 56.479 54.840 -0.367 0.000 0.752 152 L CB -0.572 41.037 42.059 -0.751 0.000 0.899 152 L HN 0.319 nan 8.230 nan 0.000 0.433 153 K N 0.610 120.924 120.400 -0.143 0.000 2.063 153 K HA -0.217 4.107 4.320 0.006 0.000 0.208 153 K C 2.099 178.700 176.600 0.001 0.000 1.048 153 K CA 1.472 57.736 56.287 -0.038 0.000 0.928 153 K CB 0.070 32.555 32.500 -0.026 0.000 0.713 153 K HN 0.209 nan 8.250 nan 0.000 0.442 154 K N 0.410 120.818 120.400 0.013 0.000 2.097 154 K HA -0.068 4.256 4.320 0.006 0.000 0.205 154 K C 2.107 178.809 176.600 0.170 0.000 1.050 154 K CA 1.128 57.454 56.287 0.065 0.000 0.938 154 K CB -0.039 32.509 32.500 0.079 0.000 0.718 154 K HN 0.185 nan 8.250 nan 0.000 0.442 155 L N 0.308 121.630 121.223 0.164 0.000 2.217 155 L HA -0.081 4.263 4.340 0.006 0.000 0.211 155 L C 2.391 179.417 176.870 0.260 0.000 1.107 155 L CA 0.569 55.555 54.840 0.243 0.000 0.783 155 L CB -0.395 41.745 42.059 0.135 0.000 0.919 155 L HN 0.160 nan 8.230 nan 0.000 0.442 156 A N -0.402 122.567 122.820 0.248 0.000 2.067 156 A HA -0.084 4.240 4.320 0.006 0.000 0.219 156 A C 2.284 179.903 177.584 0.058 0.000 1.158 156 A CA 1.001 53.200 52.037 0.270 0.000 0.661 156 A CB -0.527 18.670 19.000 0.328 0.000 0.801 156 A HN 0.199 nan 8.150 nan 0.000 0.452 157 V N -1.193 118.698 119.914 -0.038 0.000 2.407 157 V HA -0.245 3.879 4.120 0.006 0.000 0.248 157 V C 2.064 177.949 176.094 -0.349 0.000 1.055 157 V CA 1.901 64.053 62.300 -0.246 0.000 1.049 157 V CB -0.988 30.580 31.823 -0.426 0.000 0.662 157 V HN 0.633 nan 8.190 nan 0.000 0.455 158 F N -0.279 119.619 119.950 -0.087 0.000 2.661 158 F HA 0.103 4.633 4.527 0.006 0.000 0.298 158 F C 1.117 176.767 175.800 -0.249 0.000 1.137 158 F CA 0.403 58.350 58.000 -0.088 0.000 1.454 158 F CB -0.133 38.859 39.000 -0.013 0.000 1.103 158 F HN 0.128 nan 8.300 nan 0.000 0.577 159 D N 0.467 120.680 120.400 -0.313 0.000 2.494 159 D HA 0.041 4.685 4.640 0.006 0.000 0.217 159 D C 1.298 177.495 176.300 -0.171 0.000 1.153 159 D CA 0.104 53.720 54.000 -0.640 0.000 0.954 159 D CB 0.463 40.880 40.800 -0.638 0.000 1.034 159 D HN 0.173 nan 8.370 nan 0.000 0.518 160 T N 0.171 114.706 114.554 -0.032 0.000 3.023 160 T HA -0.115 4.239 4.350 0.006 0.000 0.266 160 T C 1.738 176.532 174.700 0.155 0.000 1.093 160 T CA 0.034 62.170 62.100 0.059 0.000 1.129 160 T CB -0.435 68.484 68.868 0.085 0.000 0.899 160 T HN 0.500 nan 8.240 nan 0.000 0.491 161 W N 2.461 123.778 121.300 0.030 0.000 2.358 161 W HA 0.031 4.694 4.660 0.006 0.000 0.303 161 W C 2.112 178.744 176.519 0.187 0.000 1.208 161 W CA 1.067 58.470 57.345 0.097 0.000 1.274 161 W CB -0.500 29.020 29.460 0.100 0.000 1.138 161 W HN 0.233 nan 8.180 nan 0.000 0.515 162 S N -0.236 115.434 115.700 -0.049 0.000 2.439 162 S HA -0.028 4.445 4.470 0.006 0.000 0.224 162 S C 0.863 175.380 174.600 -0.138 0.000 1.029 162 S CA 0.934 59.006 58.200 -0.212 0.000 0.946 162 S CB -0.474 62.664 63.200 -0.103 0.000 0.797 162 S HN 0.152 nan 8.310 nan 0.000 0.504 163 S N 1.375 117.041 115.700 -0.056 0.000 3.524 163 S HA -0.142 4.331 4.470 0.006 0.000 0.377 163 S C -0.155 174.406 174.600 -0.065 0.000 0.949 163 S CA 0.126 58.297 58.200 -0.050 0.000 1.264 163 S CB -1.698 61.480 63.200 -0.036 0.000 0.918 163 S HN 0.387 nan 8.310 nan 0.000 0.517 164 L N 0.436 121.631 121.223 -0.047 0.000 2.379 164 L HA 0.701 5.045 4.340 0.006 0.000 0.269 164 L C 0.586 177.426 176.870 -0.050 0.000 1.084 164 L CA -0.514 54.303 54.840 -0.039 0.000 0.802 164 L CB 1.016 43.068 42.059 -0.011 0.000 1.175 164 L HN 0.411 nan 8.230 nan 0.000 0.448 165 A N 2.510 125.278 122.820 -0.086 0.000 2.256 165 A HA 0.616 4.940 4.320 0.006 0.000 0.317 165 A C -0.641 176.909 177.584 -0.057 0.000 1.318 165 A CA -0.433 51.527 52.037 -0.128 0.000 0.894 165 A CB 0.682 19.512 19.000 -0.282 0.000 1.165 165 A HN 0.388 nan 8.150 nan 0.000 0.525 166 V N 3.988 123.903 119.914 0.002 0.000 2.328 166 V HA 0.237 4.360 4.120 0.006 0.000 0.278 166 V C -0.324 175.799 176.094 0.047 0.000 1.021 166 V CA -0.312 62.025 62.300 0.060 0.000 0.838 166 V CB 0.674 32.576 31.823 0.133 0.000 0.999 166 V HN 0.924 nan 8.190 nan 0.000 0.447 167 H N 5.296 124.326 119.070 -0.066 0.000 2.504 167 H HA 0.607 5.166 4.556 0.005 0.000 0.322 167 H C -0.621 174.678 175.328 -0.048 0.000 1.055 167 H CA -0.608 55.393 56.048 -0.079 0.000 1.231 167 H CB 1.159 30.843 29.762 -0.131 0.000 1.417 167 H HN 0.591 nan 8.280 nan 0.000 0.472 168 I N 4.967 125.239 120.570 -0.498 0.000 2.371 168 I HA 0.331 4.504 4.170 0.006 0.000 0.282 168 I C -0.018 175.812 176.117 -0.480 0.000 1.031 168 I CA -0.849 60.248 61.300 -0.337 0.000 1.180 168 I CB 1.142 39.033 38.000 -0.182 0.000 1.336 168 I HN 0.685 nan 8.210 nan 0.000 0.467 169 A N 8.384 131.008 122.820 -0.328 0.000 2.396 169 A HA 0.569 4.892 4.320 0.006 0.000 0.279 169 A C 0.210 177.758 177.584 -0.060 0.000 1.165 169 A CA -0.215 51.736 52.037 -0.143 0.000 0.824 169 A CB 0.155 19.191 19.000 0.061 0.000 1.100 169 A HN 0.590 nan 8.150 nan 0.000 0.516 170 M N 1.140 120.716 119.600 -0.040 0.000 2.494 170 M HA 0.295 4.779 4.480 0.006 0.000 0.300 170 M C 0.276 176.597 176.300 0.036 0.000 1.189 170 M CA -0.286 55.009 55.300 -0.007 0.000 0.982 170 M CB 0.148 32.737 32.600 -0.018 0.000 1.534 170 M HN 0.773 nan 8.290 nan 0.000 0.488 171 D N 0.644 121.068 120.400 0.039 0.000 2.837 171 D HA -0.240 4.403 4.640 0.006 0.000 0.230 171 D C -0.280 176.072 176.300 0.085 0.000 1.152 171 D CA 1.090 55.124 54.000 0.056 0.000 0.736 171 D CB -1.666 39.165 40.800 0.052 0.000 1.084 171 D HN 0.989 nan 8.370 nan 0.000 0.429 172 N N -1.809 116.952 118.700 0.101 0.000 2.708 172 N HA -0.209 4.535 4.740 0.006 0.000 0.251 172 N C -0.712 174.924 175.510 0.209 0.000 1.123 172 N CA 1.332 54.479 53.050 0.162 0.000 0.739 172 N CB -0.802 37.771 38.487 0.144 0.000 1.113 172 N HN 0.275 nan 8.380 nan 0.000 0.561 173 T N 0.411 115.067 114.554 0.170 0.000 2.848 173 T HA 0.501 4.855 4.350 0.006 0.000 0.285 173 T C -0.097 174.727 174.700 0.208 0.000 0.995 173 T CA -0.515 61.699 62.100 0.190 0.000 0.970 173 T CB 2.748 71.700 68.868 0.140 0.000 0.976 173 T HN -0.093 nan 8.240 nan 0.000 0.441 174 V N 3.775 123.844 119.914 0.259 0.000 2.313 174 V HA 0.289 4.413 4.120 0.006 0.000 0.278 174 V C -0.037 176.208 176.094 0.250 0.000 1.017 174 V CA -0.768 61.705 62.300 0.288 0.000 0.823 174 V CB 1.304 33.359 31.823 0.387 0.000 1.010 174 V HN 0.763 nan 8.190 nan 0.000 0.443 175 V N 6.881 126.916 119.914 0.203 0.000 2.339 175 V HA 0.159 4.283 4.120 0.006 0.000 0.261 175 V C 1.392 177.553 176.094 0.111 0.000 1.058 175 V CA -0.021 62.363 62.300 0.140 0.000 0.897 175 V CB 0.606 32.493 31.823 0.108 0.000 1.052 175 V HN 0.873 nan 8.190 nan 0.000 0.480 176 M N 2.617 122.336 119.600 0.197 0.000 2.089 176 M HA -0.233 4.251 4.480 0.006 0.000 0.257 176 M C 2.484 178.878 176.300 0.156 0.000 1.071 176 M CA 2.632 58.112 55.300 0.299 0.000 1.096 176 M CB -0.478 32.308 32.600 0.310 0.000 1.330 176 M HN 0.853 nan 8.290 nan 0.000 0.403 177 E N 0.962 121.220 120.200 0.097 0.000 2.118 177 E HA -0.221 4.133 4.350 0.006 0.000 0.195 177 E C 1.602 178.190 176.600 -0.020 0.000 0.992 177 E CA 1.846 58.276 56.400 0.049 0.000 0.804 177 E CB -0.995 28.732 29.700 0.045 0.000 0.741 177 E HN 0.761 nan 8.360 nan 0.000 0.458 178 E N -0.468 119.701 120.200 -0.051 0.000 2.107 178 E HA 0.010 4.364 4.350 0.006 0.000 0.191 178 E C 2.278 178.725 176.600 -0.255 0.000 0.982 178 E CA 0.902 57.239 56.400 -0.106 0.000 0.809 178 E CB -0.131 29.540 29.700 -0.048 0.000 0.756 178 E HN 0.608 nan 8.360 nan 0.000 0.459 179 I N 0.951 121.291 120.570 -0.383 0.000 2.252 179 I HA -0.243 3.931 4.170 0.006 0.000 0.245 179 I C 2.475 178.282 176.117 -0.516 0.000 1.102 179 I CA 1.010 61.962 61.300 -0.579 0.000 1.385 179 I CB -0.215 37.359 38.000 -0.711 0.000 1.064 179 I HN 0.031 nan 8.210 nan 0.000 0.414 180 R N 0.672 121.000 120.500 -0.288 0.000 2.081 180 R HA -0.170 4.173 4.340 0.006 0.000 0.235 180 R C 2.738 178.901 176.300 -0.228 0.000 1.131 180 R CA 1.761 57.748 56.100 -0.189 0.000 0.960 180 R CB -0.634 29.715 30.300 0.081 0.000 0.856 180 R HN 0.367 nan 8.270 nan 0.000 0.436 181 R N 1.193 121.593 120.500 -0.166 0.000 2.120 181 R HA -0.075 4.268 4.340 0.006 0.000 0.234 181 R C 2.095 178.279 176.300 -0.194 0.000 1.123 181 R CA 1.552 57.571 56.100 -0.136 0.000 0.975 181 R CB -1.232 29.016 30.300 -0.087 0.000 0.866 181 R HN 0.203 nan 8.270 nan 0.000 0.446 182 L N -0.174 120.892 121.223 -0.261 0.000 2.044 182 L HA -0.024 4.320 4.340 0.006 0.000 0.205 182 L C 2.421 179.064 176.870 -0.378 0.000 1.075 182 L CA 1.918 56.596 54.840 -0.269 0.000 0.747 182 L CB -0.483 41.421 42.059 -0.257 0.000 0.903 182 L HN 0.424 nan 8.230 nan 0.000 0.435 183 C N -0.390 118.534 119.300 -0.626 0.000 2.448 183 C HA -0.012 4.452 4.460 0.006 0.000 0.280 183 C C 2.593 177.209 174.990 -0.622 0.000 1.398 183 C CA 0.476 58.944 59.018 -0.917 0.000 1.774 183 C CB -1.282 25.235 27.740 -2.038 0.000 1.888 183 C HN 0.469 nan 8.230 nan 0.000 0.519 184 R N 0.167 120.435 120.500 -0.387 0.000 2.300 184 R HA 0.137 4.481 4.340 0.006 0.000 0.199 184 R C 0.989 177.216 176.300 -0.122 0.000 0.920 184 R CA 0.660 56.665 56.100 -0.159 0.000 1.046 184 R CB -0.208 30.055 30.300 -0.062 0.000 0.984 184 R HN 0.555 nan 8.270 nan 0.000 0.493 185 T N -0.570 113.889 114.554 -0.157 0.000 2.922 185 T HA 0.641 4.995 4.350 0.006 0.000 0.285 185 T C 0.232 174.867 174.700 -0.108 0.000 1.005 185 T CA 0.003 62.036 62.100 -0.112 0.000 1.061 185 T CB 0.946 69.747 68.868 -0.112 0.000 1.007 185 T HN 0.210 nan 8.240 nan 0.000 0.502 219 W N 4.838 126.112 121.300 -0.044 0.000 3.473 219 W HA 0.296 4.959 4.660 0.006 0.000 0.324 219 W C -1.234 175.239 176.519 -0.078 0.000 1.099 219 W CA -0.299 57.006 57.345 -0.066 0.000 1.277 219 W CB 1.881 31.302 29.460 -0.065 0.000 1.216 219 W HN 0.358 nan 8.180 nan 0.000 0.423 220 R N 4.810 125.158 120.500 -0.253 0.000 2.491 220 R HA 0.234 4.578 4.340 0.006 0.000 0.283 220 R C -2.049 174.145 176.300 -0.176 0.000 1.072 220 R CA -1.281 54.711 56.100 -0.180 0.000 1.048 220 R CB 0.245 30.410 30.300 -0.226 0.000 0.983 220 R HN 0.037 nan 8.270 nan 0.000 0.450 221 P HA -0.117 nan 4.420 nan 0.000 0.262 221 P C -0.979 176.302 177.300 -0.032 0.000 1.182 221 P CA 0.097 63.218 63.100 0.035 0.000 0.761 221 P CB 0.444 32.218 31.700 0.123 0.000 0.795 222 L N 5.765 126.934 121.223 -0.090 0.000 2.275 222 L HA 0.365 4.708 4.340 0.006 0.000 0.288 222 L C -0.907 175.980 176.870 0.029 0.000 1.046 222 L CA -0.251 54.526 54.840 -0.105 0.000 0.805 222 L CB 1.236 43.196 42.059 -0.165 0.000 1.193 222 L HN 0.045 nan 8.230 nan 0.000 0.426 223 V N 6.694 126.647 119.914 0.065 0.000 2.313 223 V HA 0.337 4.461 4.120 0.006 0.000 0.278 223 V C -0.409 175.714 176.094 0.049 0.000 1.017 223 V CA -0.538 61.827 62.300 0.108 0.000 0.823 223 V CB 1.200 33.044 31.823 0.034 0.000 1.010 223 V HN 0.627 nan 8.190 nan 0.000 0.443 224 L N 7.636 128.871 121.223 0.021 0.000 2.265 224 L HA 0.621 4.965 4.340 0.006 0.000 0.289 224 L C -0.731 176.141 176.870 0.003 0.000 1.033 224 L CA 0.182 55.017 54.840 -0.009 0.000 0.814 224 L CB 0.921 42.895 42.059 -0.141 0.000 1.203 224 L HN 0.504 nan 8.230 nan 0.000 0.423 225 L N 6.634 127.856 121.223 -0.002 0.000 2.341 225 L HA 0.557 4.901 4.340 0.006 0.000 0.278 225 L C -0.662 176.183 176.870 -0.043 0.000 1.005 225 L CA -0.454 54.376 54.840 -0.017 0.000 0.818 225 L CB 1.866 43.931 42.059 0.010 0.000 1.259 225 L HN 0.530 nan 8.230 nan 0.000 0.418 226 I N 4.327 124.870 120.570 -0.045 0.000 2.437 226 I HA 0.320 4.494 4.170 0.006 0.000 0.279 226 I C -2.437 173.674 176.117 -0.010 0.000 1.028 226 I CA -1.831 59.440 61.300 -0.049 0.000 1.142 226 I CB 1.687 39.613 38.000 -0.124 0.000 1.266 226 I HN 0.256 nan 8.210 nan 0.000 0.461 227 P HA 0.394 nan 4.420 nan 0.000 0.276 227 P C -0.849 176.466 177.300 0.025 0.000 1.235 227 P CA 0.027 63.136 63.100 0.014 0.000 0.772 227 P CB 0.843 32.547 31.700 0.006 0.000 0.871 228 L N 2.700 123.939 121.223 0.026 0.000 2.327 228 L HA 0.726 5.070 4.340 0.006 0.000 0.258 228 L C 0.090 176.961 176.870 0.000 0.000 1.024 228 L CA -1.014 53.834 54.840 0.012 0.000 0.825 228 L CB 2.260 44.319 42.059 -0.001 0.000 1.386 228 L HN 0.087 nan 8.230 nan 0.000 0.417 229 R N 1.278 121.769 120.500 -0.016 0.000 2.576 229 R HA 0.417 4.761 4.340 0.006 0.000 0.283 229 R C -0.966 175.314 176.300 -0.034 0.000 1.493 229 R CA -0.192 55.906 56.100 -0.002 0.000 1.170 229 R CB 0.156 30.471 30.300 0.024 0.000 1.189 229 R HN 0.629 nan 8.270 nan 0.000 0.542 230 L N 2.606 123.780 121.223 -0.081 0.000 2.777 230 L HA 0.471 4.815 4.340 0.006 0.000 0.244 230 L C 0.715 177.657 176.870 0.121 0.000 1.235 230 L CA 0.308 55.057 54.840 -0.152 0.000 1.062 230 L CB -0.411 41.486 42.059 -0.270 0.000 1.340 230 L HN 0.837 nan 8.230 nan 0.000 0.439 231 G N -1.367 107.503 108.800 0.117 0.000 2.369 231 G HA2 0.064 4.028 3.960 0.006 0.000 0.293 231 G HA3 0.064 4.028 3.960 0.006 0.000 0.293 231 G C -0.214 174.735 174.900 0.083 0.000 1.301 231 G CA -0.864 44.314 45.100 0.131 0.000 0.913 231 G HN -0.059 nan 8.290 nan 0.000 0.540 232 L N -0.454 120.812 121.223 0.072 0.000 2.116 232 L HA 0.178 4.522 4.340 0.006 0.000 0.200 232 L C 2.954 179.856 176.870 0.053 0.000 1.084 232 L CA 1.973 56.847 54.840 0.056 0.000 0.766 232 L CB -0.533 41.555 42.059 0.048 0.000 0.930 232 L HN 0.814 nan 8.230 nan 0.000 0.453 233 T N -5.422 109.163 114.554 0.052 0.000 2.969 233 T HA 0.219 4.573 4.350 0.006 0.000 0.250 233 T C 0.359 175.091 174.700 0.053 0.000 1.021 233 T CA -0.285 61.845 62.100 0.050 0.000 1.003 233 T CB 0.375 69.269 68.868 0.043 0.000 1.040 233 T HN 0.038 nan 8.240 nan 0.000 0.492 234 D N 0.327 120.761 120.400 0.056 0.000 2.559 234 D HA 0.477 5.121 4.640 0.006 0.000 0.250 234 D C -0.767 175.578 176.300 0.075 0.000 1.135 234 D CA -0.780 53.255 54.000 0.058 0.000 0.955 234 D CB 1.998 42.827 40.800 0.049 0.000 1.442 234 D HN 0.163 nan 8.370 nan 0.000 0.471 235 I N 1.473 122.090 120.570 0.078 0.000 2.441 235 I HA 0.048 4.222 4.170 0.006 0.000 0.287 235 I C 0.887 177.086 176.117 0.135 0.000 1.049 235 I CA -0.466 60.905 61.300 0.119 0.000 1.381 235 I CB 0.507 38.563 38.000 0.093 0.000 1.409 235 I HN 0.140 nan 8.210 nan 0.000 0.523 236 N N 5.036 123.864 118.700 0.214 0.000 2.492 236 N HA -0.043 4.701 4.740 0.006 0.000 0.262 236 N C 0.980 176.515 175.510 0.043 0.000 1.202 236 N CA 0.762 53.861 53.050 0.080 0.000 0.926 236 N CB 1.305 39.761 38.487 -0.052 0.000 1.078 236 N HN 0.740 nan 8.380 nan 0.000 0.454 237 E N 3.188 123.381 120.200 -0.011 0.000 2.265 237 E HA -0.122 4.232 4.350 0.006 0.000 0.196 237 E C 1.798 178.369 176.600 -0.048 0.000 0.996 237 E CA 1.514 57.906 56.400 -0.014 0.000 0.832 237 E CB -0.660 29.027 29.700 -0.021 0.000 0.756 237 E HN 0.797 nan 8.360 nan 0.000 0.491 238 A N -0.809 121.926 122.820 -0.142 0.000 2.067 238 A HA 0.047 4.371 4.320 0.006 0.000 0.219 238 A C 2.102 179.592 177.584 -0.157 0.000 1.158 238 A CA 1.291 53.206 52.037 -0.202 0.000 0.661 238 A CB -0.549 18.251 19.000 -0.333 0.000 0.801 238 A HN 0.657 nan 8.150 nan 0.000 0.452 239 Y N -1.243 119.043 120.300 -0.023 0.000 2.490 239 Y HA -0.039 4.514 4.550 0.004 0.000 0.285 239 Y C 2.330 178.214 175.900 -0.026 0.000 1.117 239 Y CA 0.305 58.391 58.100 -0.024 0.000 1.262 239 Y CB 0.010 38.465 38.460 -0.008 0.000 1.043 239 Y HN 0.098 nan 8.280 nan 0.000 0.553 240 V N 0.435 120.419 119.914 0.117 0.000 2.317 240 V HA -0.346 3.777 4.120 0.006 0.000 0.251 240 V C 2.286 178.384 176.094 0.006 0.000 1.065 240 V CA 2.349 64.672 62.300 0.039 0.000 1.049 240 V CB -0.465 31.360 31.823 0.003 0.000 0.651 240 V HN 0.335 nan 8.190 nan 0.000 0.450 241 E N 0.349 120.561 120.200 0.021 0.000 2.072 241 E HA -0.164 4.190 4.350 0.006 0.000 0.191 241 E C 2.209 178.875 176.600 0.111 0.000 0.985 241 E CA 1.959 58.386 56.400 0.046 0.000 0.801 241 E CB -0.500 29.222 29.700 0.038 0.000 0.750 241 E HN 0.643 nan 8.360 nan 0.000 0.452 242 T N 1.029 115.624 114.554 0.068 0.000 2.788 242 T HA -0.140 4.213 4.350 0.006 0.000 0.268 242 T C 1.703 176.455 174.700 0.086 0.000 1.044 242 T CA 1.152 63.284 62.100 0.053 0.000 1.139 242 T CB -0.336 68.544 68.868 0.020 0.000 0.867 242 T HN 0.117 nan 8.240 nan 0.000 0.454 243 L N 1.198 122.461 121.223 0.066 0.000 2.046 243 L HA -0.005 4.339 4.340 0.006 0.000 0.208 243 L C 2.211 179.115 176.870 0.056 0.000 1.077 243 L CA 1.759 56.622 54.840 0.039 0.000 0.747 243 L CB -0.473 41.607 42.059 0.036 0.000 0.896 243 L HN 0.082 nan 8.230 nan 0.000 0.432 244 K N -1.370 119.016 120.400 -0.023 0.000 2.063 244 K HA -0.213 4.111 4.320 0.006 0.000 0.208 244 K C 2.054 178.642 176.600 -0.020 0.000 1.048 244 K CA 1.874 58.037 56.287 -0.206 0.000 0.928 244 K CB -0.384 31.760 32.500 -0.594 0.000 0.713 244 K HN 0.443 nan 8.250 nan 0.000 0.442 245 H N -0.436 118.618 119.070 -0.027 0.000 2.489 245 H HA -0.058 4.502 4.556 0.006 0.000 0.293 245 H C 1.990 177.358 175.328 0.068 0.000 1.066 245 H CA 1.051 57.080 56.048 -0.030 0.000 1.305 245 H CB -0.158 29.570 29.762 -0.057 0.000 1.386 245 H HN 0.206 nan 8.280 nan 0.000 0.551 246 C N -0.359 119.053 119.300 0.186 0.000 2.419 246 C HA -0.099 4.365 4.460 0.006 0.000 0.283 246 C C 2.019 177.072 174.990 0.105 0.000 1.373 246 C CA 0.772 59.932 59.018 0.237 0.000 1.781 246 C CB -1.267 26.523 27.740 0.083 0.000 1.886 246 C HN 0.501 nan 8.230 nan 0.000 0.520 247 F N -0.463 119.609 119.950 0.203 0.000 2.698 247 F HA 0.178 4.709 4.527 0.007 0.000 0.295 247 F C 2.068 177.959 175.800 0.151 0.000 1.124 247 F CA 0.468 58.596 58.000 0.214 0.000 1.426 247 F CB -0.302 38.874 39.000 0.292 0.000 1.120 247 F HN 0.089 nan 8.300 nan 0.000 0.583 248 M N -0.336 119.312 119.600 0.080 0.000 2.561 248 M HA 0.145 4.629 4.480 0.006 0.000 0.238 248 M C 0.050 176.372 176.300 0.038 0.000 1.131 248 M CA 0.489 55.589 55.300 -0.334 0.000 1.046 248 M CB -0.107 31.884 32.600 -1.014 0.000 1.532 248 M HN -0.028 nan 8.290 nan 0.000 0.497 249 M N -0.023 119.723 119.600 0.245 0.000 2.409 249 M HA 0.258 4.741 4.480 0.006 0.000 0.329 249 M C -1.630 174.880 176.300 0.350 0.000 1.180 249 M CA -1.870 53.610 55.300 0.300 0.000 1.053 249 M CB 0.704 33.535 32.600 0.384 0.000 1.586 249 M HN -0.255 nan 8.290 nan 0.000 0.461 250 P HA -0.129 nan 4.420 nan 0.000 0.218 250 P C 0.522 178.011 177.300 0.316 0.000 1.149 250 P CA 1.262 64.529 63.100 0.278 0.000 0.817 250 P CB 0.186 32.013 31.700 0.211 0.000 0.785 251 Q N -1.077 118.947 119.800 0.373 0.000 2.444 251 Q HA 0.101 4.445 4.340 0.006 0.000 0.206 251 Q C 0.319 176.630 176.000 0.518 0.000 0.948 251 Q CA 0.253 56.304 55.803 0.414 0.000 0.946 251 Q CB -0.588 28.380 28.738 0.384 0.000 1.027 251 Q HN 0.078 nan 8.270 nan 0.000 0.513 252 S N 0.759 116.763 115.700 0.506 0.000 2.555 252 S HA 0.041 4.515 4.470 0.006 0.000 0.293 252 S C 0.662 175.395 174.600 0.223 0.000 1.248 252 S CA 0.094 58.504 58.200 0.350 0.000 1.096 252 S CB 0.276 63.694 63.200 0.363 0.000 0.881 252 S HN 0.354 nan 8.310 nan 0.000 0.498 253 L N 2.973 124.237 121.223 0.068 0.000 2.585 253 L HA 0.283 4.627 4.340 0.006 0.000 0.226 253 L C 1.368 178.377 176.870 0.232 0.000 1.113 253 L CA 0.221 55.142 54.840 0.136 0.000 0.876 253 L CB -0.680 41.413 42.059 0.058 0.000 1.072 253 L HN 0.967 nan 8.230 nan 0.000 0.468 254 G N 0.161 109.034 108.800 0.122 0.000 2.512 254 G HA2 -0.142 3.822 3.960 0.006 0.000 0.210 254 G HA3 -0.142 3.822 3.960 0.006 0.000 0.210 254 G C -0.942 174.031 174.900 0.121 0.000 1.295 254 G CA -0.488 44.763 45.100 0.251 0.000 0.934 254 G HN -0.124 nan 8.290 nan 0.000 0.554 255 V N 0.675 120.814 119.914 0.376 0.000 2.888 255 V HA 0.676 4.800 4.120 0.006 0.000 0.309 255 V C 0.361 176.773 176.094 0.531 0.000 1.114 255 V CA -0.142 62.356 62.300 0.330 0.000 0.940 255 V CB 1.725 33.700 31.823 0.255 0.000 1.021 255 V HN 1.289 nan 8.190 nan 0.000 0.426 256 I N 0.973 121.765 120.570 0.370 0.000 2.493 256 I HA 1.063 5.237 4.170 0.006 0.000 0.298 256 I C 0.391 176.691 176.117 0.305 0.000 0.998 256 I CA -0.105 61.391 61.300 0.327 0.000 1.137 256 I CB 1.823 39.934 38.000 0.184 0.000 1.310 256 I HN 0.819 nan 8.210 nan 0.000 0.445 257 G N 3.014 111.990 108.800 0.294 0.000 2.600 257 G HA2 0.610 4.574 3.960 0.006 0.000 0.103 257 G HA3 0.610 4.574 3.960 0.006 0.000 0.103 257 G C -0.488 174.538 174.900 0.211 0.000 1.090 257 G CA 0.024 45.285 45.100 0.268 0.000 1.090 257 G HN 1.448 nan 8.290 nan 0.000 0.500 258 G N -1.079 107.911 108.800 0.316 0.000 2.343 258 G HA2 0.478 4.442 3.960 0.006 0.000 0.289 258 G HA3 0.478 4.442 3.960 0.006 0.000 0.289 258 G C -1.463 173.518 174.900 0.135 0.000 1.295 258 G CA -0.247 44.912 45.100 0.098 0.000 0.869 258 G HN 0.581 nan 8.290 nan 0.000 0.522 259 K N 0.279 120.685 120.400 0.011 0.000 2.109 259 K HA 0.525 4.849 4.320 0.006 0.000 0.243 259 K C -2.441 174.171 176.600 0.019 0.000 1.006 259 K CA -1.590 54.738 56.287 0.069 0.000 0.917 259 K CB 1.272 33.835 32.500 0.105 0.000 1.081 259 K HN 0.127 nan 8.250 nan 0.000 0.468 260 P HA 0.001 nan 4.420 nan 0.000 0.262 260 P C -0.286 177.037 177.300 0.038 0.000 1.199 260 P CA 1.154 64.287 63.100 0.055 0.000 0.763 260 P CB -0.161 31.578 31.700 0.065 0.000 0.790 261 N N 0.526 119.252 118.700 0.043 0.000 2.862 261 N HA -0.166 4.578 4.740 0.006 0.000 0.248 261 N C 0.113 175.550 175.510 -0.122 0.000 1.116 261 N CA 0.735 53.797 53.050 0.020 0.000 0.727 261 N CB -2.081 36.450 38.487 0.073 0.000 1.083 261 N HN 0.436 nan 8.380 nan 0.000 0.555 262 S N -1.335 114.260 115.700 -0.176 0.000 2.325 262 S HA 0.700 5.173 4.470 0.006 0.000 0.228 262 S C -0.104 174.213 174.600 -0.473 0.000 0.942 262 S CA 0.271 58.279 58.200 -0.319 0.000 1.070 262 S CB 0.318 63.328 63.200 -0.317 0.000 1.232 262 S HN 1.895 nan 8.310 nan 0.000 0.405 263 A N 4.025 126.711 122.820 -0.222 0.000 2.388 263 A HA 0.703 5.027 4.320 0.006 0.000 0.257 263 A C -0.310 177.012 177.584 -0.437 0.000 1.095 263 A CA 0.170 52.031 52.037 -0.292 0.000 0.791 263 A CB 0.257 19.168 19.000 -0.148 0.000 1.029 263 A HN 0.802 nan 8.150 nan 0.000 0.489 264 H N -0.210 118.701 119.070 -0.266 0.000 2.928 264 H HA 0.367 4.926 4.556 0.006 0.000 0.371 264 H C -1.759 173.329 175.328 -0.399 0.000 1.186 264 H CA -0.565 55.185 56.048 -0.498 0.000 1.134 264 H CB 1.356 30.361 29.762 -1.262 0.000 1.824 264 H HN 0.645 nan 8.280 nan 0.000 0.554 265 Y N 2.278 122.453 120.300 -0.208 0.000 2.491 265 Y HA 0.332 4.885 4.550 0.006 0.000 0.334 265 Y C -1.343 174.534 175.900 -0.037 0.000 0.969 265 Y CA -1.650 56.408 58.100 -0.070 0.000 1.241 265 Y CB -0.384 38.101 38.460 0.042 0.000 1.105 265 Y HN 0.374 nan 8.280 nan 0.000 0.503 266 F N 7.643 127.697 119.950 0.173 0.000 2.445 266 F HA 0.213 4.744 4.527 0.006 0.000 0.359 266 F C 1.362 177.129 175.800 -0.055 0.000 1.101 266 F CA -0.316 57.753 58.000 0.115 0.000 1.177 266 F CB 0.744 39.943 39.000 0.331 0.000 1.110 266 F HN 0.577 nan 8.300 nan 0.000 0.522 267 I N 0.038 120.562 120.570 -0.076 0.000 4.018 267 I HA 0.653 4.827 4.170 0.006 0.000 0.337 267 I C 0.749 176.854 176.117 -0.020 0.000 1.327 267 I CA 0.083 61.320 61.300 -0.105 0.000 1.100 267 I CB -0.055 37.800 38.000 -0.241 0.000 1.025 267 I HN 0.634 nan 8.210 nan 0.000 0.396 268 G N 1.201 109.744 108.800 -0.428 0.000 2.367 268 G HA2 0.326 4.289 3.960 0.006 0.000 0.272 268 G HA3 0.326 4.289 3.960 0.006 0.000 0.272 268 G C -1.854 172.716 174.900 -0.550 0.000 1.271 268 G CA -0.136 44.578 45.100 -0.643 0.000 0.893 268 G HN 0.447 nan 8.290 nan 0.000 0.485 269 Y N -2.678 117.446 120.300 -0.295 0.000 2.713 269 Y HA 0.797 5.351 4.550 0.007 0.000 0.335 269 Y C -1.623 174.289 175.900 0.021 0.000 1.222 269 Y CA -1.222 56.786 58.100 -0.153 0.000 1.061 269 Y CB 1.690 40.038 38.460 -0.186 0.000 1.314 269 Y HN 1.392 nan 8.280 nan 0.000 0.453 270 V N 2.974 122.945 119.914 0.095 0.000 2.624 270 V HA 0.697 4.820 4.120 0.006 0.000 0.294 270 V C 0.213 176.387 176.094 0.134 0.000 1.077 270 V CA 0.441 62.750 62.300 0.016 0.000 0.905 270 V CB 0.774 32.558 31.823 -0.064 0.000 1.025 270 V HN 2.215 nan 8.190 nan 0.000 0.440 271 G N 6.429 115.354 108.800 0.210 0.000 2.561 271 G HA2 -0.216 3.748 3.960 0.006 0.000 0.289 271 G HA3 -0.216 3.748 3.960 0.006 0.000 0.289 271 G C 0.169 175.169 174.900 0.166 0.000 1.169 271 G CA 0.552 45.745 45.100 0.155 0.000 0.980 271 G HN 0.943 nan 8.290 nan 0.000 0.550 272 E N 2.687 122.933 120.200 0.077 0.000 2.411 272 E HA 0.310 4.664 4.350 0.006 0.000 0.204 272 E C 0.348 176.970 176.600 0.037 0.000 1.059 272 E CA 0.282 56.706 56.400 0.040 0.000 1.112 272 E CB 0.389 30.102 29.700 0.021 0.000 1.168 272 E HN 0.620 nan 8.360 nan 0.000 0.445 273 E N 0.598 120.838 120.200 0.066 0.000 2.248 273 E HA 0.418 4.772 4.350 0.006 0.000 0.267 273 E C -0.484 176.171 176.600 0.092 0.000 0.877 273 E CA -0.596 55.837 56.400 0.054 0.000 0.759 273 E CB 2.264 31.964 29.700 -0.000 0.000 1.182 273 E HN 0.007 nan 8.360 nan 0.000 0.418 274 L N 4.081 125.365 121.223 0.102 0.000 2.334 274 L HA 0.509 4.852 4.340 0.006 0.000 0.277 274 L C 0.196 177.210 176.870 0.240 0.000 1.075 274 L CA -0.784 54.132 54.840 0.127 0.000 0.804 274 L CB 0.569 42.666 42.059 0.062 0.000 1.174 274 L HN 0.454 nan 8.230 nan 0.000 0.438 275 I N 0.683 121.352 120.570 0.164 0.000 2.412 275 I HA 0.631 4.805 4.170 0.006 0.000 0.296 275 I C -0.998 175.209 176.117 0.151 0.000 0.987 275 I CA -0.646 60.708 61.300 0.091 0.000 1.180 275 I CB 1.657 39.683 38.000 0.044 0.000 1.340 275 I HN 0.594 nan 8.210 nan 0.000 0.455 276 Y N 3.606 123.874 120.300 -0.054 0.000 2.689 276 Y HA 0.751 5.305 4.550 0.007 0.000 0.333 276 Y C -1.927 173.851 175.900 -0.203 0.000 1.190 276 Y CA -1.542 56.447 58.100 -0.184 0.000 1.063 276 Y CB 1.308 39.540 38.460 -0.379 0.000 1.294 276 Y HN 0.484 nan 8.280 nan 0.000 0.466 277 L N 2.410 123.663 121.223 0.049 0.000 2.307 277 L HA 0.404 4.748 4.340 0.006 0.000 0.284 277 L C -0.982 176.072 176.870 0.306 0.000 1.023 277 L CA -0.657 54.213 54.840 0.051 0.000 0.810 277 L CB 1.498 43.638 42.059 0.135 0.000 1.231 277 L HN 0.675 nan 8.230 nan 0.000 0.423 278 D N 4.978 125.568 120.400 0.317 0.000 2.256 278 D HA 0.281 4.925 4.640 0.006 0.000 0.240 278 D C -1.895 174.559 176.300 0.257 0.000 1.062 278 D CA -1.803 52.409 54.000 0.353 0.000 0.832 278 D CB 2.474 43.497 40.800 0.371 0.000 1.135 278 D HN 0.238 nan 8.370 nan 0.000 0.484 279 P HA 0.056 nan 4.420 nan 0.000 0.261 279 P C -0.253 176.545 177.300 -0.838 0.000 1.268 279 P CA 0.085 62.866 63.100 -0.532 0.000 0.833 279 P CB 0.032 31.340 31.700 -0.654 0.000 1.231 280 H N 0.251 119.127 119.070 -0.322 0.000 3.268 280 H HA 0.316 4.875 4.556 0.006 0.000 0.213 280 H C -0.238 175.067 175.328 -0.038 0.000 1.858 280 H CA 0.484 56.378 56.048 -0.257 0.000 1.386 280 H CB -0.768 28.986 29.762 -0.014 0.000 1.734 280 H HN -0.095 nan 8.280 nan 0.000 0.612 281 T N 0.803 115.340 114.554 -0.028 0.000 3.172 281 T HA 0.169 4.522 4.350 0.006 0.000 0.320 281 T C -0.176 174.544 174.700 0.033 0.000 1.085 281 T CA -0.853 61.278 62.100 0.052 0.000 1.052 281 T CB 1.532 70.422 68.868 0.037 0.000 1.107 281 T HN 0.215 nan 8.240 nan 0.000 0.458 282 T N 4.693 119.305 114.554 0.097 0.000 2.767 282 T HA 0.499 4.853 4.350 0.006 0.000 0.288 282 T C -0.191 174.503 174.700 -0.010 0.000 0.963 282 T CA -0.679 61.463 62.100 0.070 0.000 1.019 282 T CB 0.824 69.728 68.868 0.059 0.000 0.923 282 T HN 0.472 nan 8.240 nan 0.000 0.468 283 Q N 2.640 122.409 119.800 -0.051 0.000 2.399 283 Q HA 0.413 4.756 4.340 0.006 0.000 0.276 283 Q C -2.755 173.219 176.000 -0.043 0.000 1.098 283 Q CA -2.629 53.129 55.803 -0.075 0.000 0.827 283 Q CB 1.693 30.329 28.738 -0.170 0.000 1.386 283 Q HN 0.309 nan 8.270 nan 0.000 0.443 284 P HA 0.013 nan 4.420 nan 0.000 0.271 284 P C -1.054 176.262 177.300 0.026 0.000 1.216 284 P CA 0.172 63.272 63.100 -0.001 0.000 0.771 284 P CB 0.514 32.216 31.700 0.004 0.000 0.864 285 A N 3.450 126.319 122.820 0.082 0.000 2.483 285 A HA 0.126 4.450 4.320 0.006 0.000 0.238 285 A C 0.113 177.774 177.584 0.128 0.000 1.070 285 A CA -0.150 51.980 52.037 0.157 0.000 0.770 285 A CB -0.216 18.931 19.000 0.245 0.000 1.008 285 A HN 0.406 nan 8.150 nan 0.000 0.497 286 V N 2.217 122.234 119.914 0.173 0.000 2.421 286 V HA 0.424 4.547 4.120 0.006 0.000 0.271 286 V C 1.005 177.184 176.094 0.142 0.000 1.031 286 V CA 0.970 63.373 62.300 0.173 0.000 1.032 286 V CB 0.005 32.005 31.823 0.294 0.000 1.009 286 V HN 1.017 nan 8.190 nan 0.000 0.477 287 E N 5.837 126.101 120.200 0.106 0.000 2.261 287 E HA 0.538 4.892 4.350 0.006 0.000 0.239 287 E C -1.432 175.212 176.600 0.073 0.000 0.991 287 E CA -1.543 54.907 56.400 0.082 0.000 0.847 287 E CB -0.104 29.635 29.700 0.066 0.000 1.223 287 E HN 0.807 nan 8.360 nan 0.000 0.446 295 P HA 0.093 nan 4.420 nan 0.000 0.264 295 P C -0.334 177.215 177.300 0.416 0.000 1.229 295 P CA 0.235 63.524 63.100 0.314 0.000 0.780 295 P CB 0.560 32.392 31.700 0.221 0.000 0.808 296 D N 1.729 122.434 120.400 0.507 0.000 2.363 296 D HA -0.035 4.609 4.640 0.006 0.000 0.214 296 D C 0.825 177.457 176.300 0.552 0.000 1.093 296 D CA 0.060 54.441 54.000 0.636 0.000 0.837 296 D CB 0.028 41.224 40.800 0.660 0.000 0.948 296 D HN 0.110 nan 8.370 nan 0.000 0.507 297 E N 0.753 121.207 120.200 0.424 0.000 2.118 297 E HA -0.189 4.165 4.350 0.006 0.000 0.195 297 E C 1.975 178.682 176.600 0.177 0.000 0.992 297 E CA 1.780 58.387 56.400 0.345 0.000 0.804 297 E CB -0.434 29.433 29.700 0.278 0.000 0.741 297 E HN 0.439 nan 8.360 nan 0.000 0.458 298 S N -0.459 115.250 115.700 0.015 0.000 2.555 298 S HA -0.059 4.415 4.470 0.006 0.000 0.230 298 S C 1.128 175.461 174.600 -0.445 0.000 0.978 298 S CA 0.341 58.408 58.200 -0.221 0.000 0.934 298 S CB -0.367 62.584 63.200 -0.415 0.000 0.766 298 S HN 0.200 nan 8.310 nan 0.000 0.533 299 F N 1.520 121.418 119.950 -0.087 0.000 2.639 299 F HA 0.398 4.928 4.527 0.006 0.000 0.300 299 F C 0.856 176.262 175.800 -0.656 0.000 1.109 299 F CA -0.462 57.307 58.000 -0.384 0.000 1.335 299 F CB 0.198 38.915 39.000 -0.471 0.000 1.014 299 F HN 0.265 nan 8.300 nan 0.000 0.537 300 H N -0.722 118.341 119.070 -0.012 0.000 2.782 300 H HA 0.213 4.773 4.556 0.006 0.000 0.347 300 H C -0.979 174.257 175.328 -0.153 0.000 1.038 300 H CA -0.961 54.941 56.048 -0.243 0.000 1.255 300 H CB 1.889 31.117 29.762 -0.891 0.000 1.623 300 H HN -0.048 nan 8.280 nan 0.000 0.525 301 C N 4.749 123.849 119.300 -0.333 0.000 2.192 301 C HA 0.164 4.628 4.460 0.006 0.000 0.337 301 C C 0.770 175.484 174.990 -0.460 0.000 1.103 301 C CA -0.373 58.195 59.018 -0.749 0.000 1.581 301 C CB -1.245 25.646 27.740 -1.415 0.000 2.070 301 C HN 0.726 nan 8.230 nan 0.000 0.485 302 Q N 5.120 124.659 119.800 -0.436 0.000 3.170 302 Q HA 0.287 4.631 4.340 0.006 0.000 0.346 302 Q C -0.275 175.203 176.000 -0.870 0.000 1.333 302 Q CA 0.447 55.957 55.803 -0.488 0.000 0.958 302 Q CB -0.068 28.476 28.738 -0.323 0.000 1.600 302 Q HN 0.775 nan 8.270 nan 0.000 0.482 303 H N -1.219 117.645 119.070 -0.343 0.000 3.017 303 H HA 0.333 4.893 4.556 0.006 0.000 0.346 303 H C -2.671 172.332 175.328 -0.542 0.000 1.286 303 H CA -2.235 53.572 56.048 -0.401 0.000 1.120 303 H CB 1.405 30.956 29.762 -0.351 0.000 1.860 303 H HN 0.042 nan 8.280 nan 0.000 0.542 304 P HA 0.053 nan 4.420 nan 0.000 0.269 304 P C -2.270 174.717 177.300 -0.522 0.000 1.209 304 P CA -0.858 61.694 63.100 -0.912 0.000 0.776 304 P CB 0.044 30.896 31.700 -1.413 0.000 0.876 305 P HA -0.000 nan 4.420 nan 0.000 0.270 305 P C -0.418 176.757 177.300 -0.208 0.000 1.223 305 P CA -0.037 62.883 63.100 -0.300 0.000 0.785 305 P CB 0.497 32.049 31.700 -0.247 0.000 0.923 306 C N 2.290 121.284 119.300 -0.511 0.000 2.705 306 C HA 0.288 4.751 4.460 0.006 0.000 0.382 306 C C 1.255 175.877 174.990 -0.614 0.000 1.322 306 C CA -0.125 58.510 59.018 -0.639 0.000 2.290 306 C CB -0.794 26.286 27.740 -1.100 0.000 2.650 306 C HN 0.564 nan 8.230 nan 0.000 0.695 307 R N 1.085 121.405 120.500 -0.299 0.000 2.795 307 R HA 0.808 5.152 4.340 0.006 0.000 0.275 307 R C -0.883 175.525 176.300 0.181 0.000 0.981 307 R CA -0.493 55.578 56.100 -0.049 0.000 0.917 307 R CB 1.655 31.882 30.300 -0.121 0.000 1.202 307 R HN 0.880 nan 8.270 nan 0.000 0.469 308 M N -1.342 118.418 119.600 0.268 0.000 2.465 308 M HA 0.411 4.895 4.480 0.006 0.000 0.284 308 M C -0.945 175.446 176.300 0.152 0.000 1.212 308 M CA -0.745 54.702 55.300 0.245 0.000 0.910 308 M CB 2.310 35.120 32.600 0.349 0.000 1.725 308 M HN 0.407 nan 8.290 nan 0.000 0.477 309 S N 1.596 117.356 115.700 0.099 0.000 2.549 309 S HA 0.264 4.738 4.470 0.006 0.000 0.286 309 S C 1.030 175.657 174.600 0.045 0.000 1.314 309 S CA -0.459 57.776 58.200 0.059 0.000 1.062 309 S CB 0.065 63.293 63.200 0.047 0.000 0.865 309 S HN 0.749 nan 8.310 nan 0.000 0.498 310 I N 4.376 124.955 120.570 0.015 0.000 2.264 310 I HA -0.222 3.952 4.170 0.006 0.000 0.248 310 I C 2.571 178.685 176.117 -0.006 0.000 1.111 310 I CA 1.514 62.801 61.300 -0.022 0.000 1.382 310 I CB -0.637 37.341 38.000 -0.036 0.000 1.060 310 I HN 0.823 nan 8.210 nan 0.000 0.418 311 A N 0.255 123.083 122.820 0.013 0.000 2.125 311 A HA -0.187 4.137 4.320 0.006 0.000 0.219 311 A C 2.040 179.644 177.584 0.034 0.000 1.156 311 A CA 1.407 53.458 52.037 0.023 0.000 0.671 311 A CB -0.494 18.521 19.000 0.024 0.000 0.794 311 A HN 0.507 nan 8.150 nan 0.000 0.459 312 E N -1.046 119.180 120.200 0.043 0.000 2.478 312 E HA 0.087 4.441 4.350 0.006 0.000 0.194 312 E C -0.151 176.488 176.600 0.065 0.000 1.045 312 E CA -0.496 55.940 56.400 0.061 0.000 0.868 312 E CB -0.018 29.732 29.700 0.083 0.000 0.885 312 E HN 0.472 nan 8.360 nan 0.000 0.505 313 L N 2.620 123.864 121.223 0.035 0.000 2.513 313 L HA -0.005 4.338 4.340 0.006 0.000 0.272 313 L C 0.149 177.044 176.870 0.042 0.000 1.187 313 L CA 0.383 55.234 54.840 0.017 0.000 0.895 313 L CB 0.420 42.422 42.059 -0.094 0.000 1.147 313 L HN -0.096 nan 8.230 nan 0.000 0.483 314 D N 7.189 127.632 120.400 0.071 0.000 2.424 314 D HA 0.059 4.703 4.640 0.006 0.000 0.244 314 D C -1.721 174.613 176.300 0.058 0.000 1.134 314 D CA -1.192 52.849 54.000 0.070 0.000 0.881 314 D CB 1.642 42.491 40.800 0.082 0.000 1.191 314 D HN 0.465 nan 8.370 nan 0.000 0.445 315 P HA -0.063 nan 4.420 nan 0.000 0.225 315 P C 0.024 177.344 177.300 0.034 0.000 1.148 315 P CA 0.306 63.429 63.100 0.039 0.000 0.779 315 P CB 0.268 31.998 31.700 0.049 0.000 0.780 316 S N 1.346 117.078 115.700 0.054 0.000 2.400 316 S HA 0.423 4.897 4.470 0.006 0.000 0.295 316 S C 0.660 175.305 174.600 0.075 0.000 1.113 316 S CA -0.420 57.815 58.200 0.058 0.000 1.064 316 S CB -0.367 62.875 63.200 0.069 0.000 0.990 316 S HN 0.138 nan 8.310 nan 0.000 0.502 317 I N -0.609 119.999 120.570 0.063 0.000 3.467 317 I HA 1.014 5.188 4.170 0.006 0.000 0.314 317 I C -1.198 174.960 176.117 0.067 0.000 1.177 317 I CA -1.698 59.654 61.300 0.086 0.000 0.943 317 I CB 1.986 40.034 38.000 0.079 0.000 1.338 317 I HN 0.445 nan 8.210 nan 0.000 0.482 318 A N 1.912 124.779 122.820 0.079 0.000 2.442 318 A HA 0.692 5.015 4.320 0.006 0.000 0.284 318 A C -1.153 176.449 177.584 0.029 0.000 1.058 318 A CA -0.494 51.572 52.037 0.048 0.000 0.738 318 A CB 1.266 20.297 19.000 0.052 0.000 1.242 318 A HN 0.493 nan 8.150 nan 0.000 0.421 319 V N 1.724 121.624 119.914 -0.023 0.000 2.481 319 V HA 0.759 4.883 4.120 0.006 0.000 0.286 319 V C 0.918 176.874 176.094 -0.229 0.000 1.042 319 V CA 0.208 62.427 62.300 -0.135 0.000 0.928 319 V CB 1.663 33.437 31.823 -0.082 0.000 0.986 319 V HN 1.144 nan 8.190 nan 0.000 0.462 320 G N 2.709 111.277 108.800 -0.387 0.000 2.482 320 G HA2 0.776 4.740 3.960 0.006 0.000 0.317 320 G HA3 0.776 4.740 3.960 0.006 0.000 0.317 320 G C -1.567 172.929 174.900 -0.673 0.000 1.241 320 G CA -0.405 44.491 45.100 -0.340 0.000 0.967 320 G HN 0.421 nan 8.290 nan 0.000 0.482 321 F N -0.017 119.913 119.950 -0.034 0.000 2.601 321 F HA 0.564 5.095 4.527 0.005 0.000 0.309 321 F C -0.991 174.808 175.800 -0.003 0.000 1.089 321 F CA -0.842 57.119 58.000 -0.064 0.000 0.940 321 F CB 2.937 41.709 39.000 -0.381 0.000 1.273 321 F HN 0.439 nan 8.300 nan 0.000 0.450 322 F N 2.913 122.921 119.950 0.097 0.000 2.477 322 F HA 0.639 5.170 4.527 0.006 0.000 0.335 322 F C -1.109 174.731 175.800 0.066 0.000 1.130 322 F CA -1.337 56.681 58.000 0.028 0.000 0.948 322 F CB 1.004 40.008 39.000 0.006 0.000 1.154 322 F HN 0.421 nan 8.300 nan 0.000 0.439 323 C N 7.886 126.841 119.300 -0.574 0.000 2.362 323 C HA 0.303 4.766 4.460 0.006 0.000 0.309 323 C C 1.532 176.162 174.990 -0.599 0.000 1.110 323 C CA -1.107 57.668 59.018 -0.405 0.000 1.485 323 C CB 0.639 28.376 27.740 -0.005 0.000 1.949 323 C HN 0.907 nan 8.230 nan 0.000 0.419 324 K N 1.682 121.620 120.400 -0.770 0.000 2.034 324 K HA -0.137 4.187 4.320 0.006 0.000 0.214 324 K C 1.211 177.706 176.600 -0.175 0.000 1.051 324 K CA 1.831 57.830 56.287 -0.480 0.000 0.931 324 K CB -0.052 32.320 32.500 -0.213 0.000 0.715 324 K HN 0.851 nan 8.250 nan 0.000 0.446 325 T N -4.107 110.279 114.554 -0.279 0.000 2.864 325 T HA 0.241 4.594 4.350 0.006 0.000 0.289 325 T C 0.969 175.022 174.700 -1.079 0.000 1.082 325 T CA -0.663 61.093 62.100 -0.572 0.000 1.009 325 T CB 1.997 70.652 68.868 -0.354 0.000 1.234 325 T HN 0.145 nan 8.240 nan 0.000 0.526 326 E N 0.184 119.336 120.200 -1.747 0.000 2.118 326 E HA -0.211 4.142 4.350 0.006 0.000 0.195 326 E C 1.237 177.461 176.600 -0.626 0.000 0.992 326 E CA 1.746 57.108 56.400 -1.730 0.000 0.804 326 E CB -0.191 28.730 29.700 -1.299 0.000 0.741 326 E HN 0.654 nan 8.360 nan 0.000 0.458 327 D N 0.653 120.796 120.400 -0.428 0.000 2.144 327 D HA -0.159 4.484 4.640 0.006 0.000 0.199 327 D C 1.432 177.641 176.300 -0.151 0.000 0.984 327 D CA 1.023 54.890 54.000 -0.221 0.000 0.834 327 D CB -0.124 40.578 40.800 -0.163 0.000 0.955 327 D HN 0.309 nan 8.370 nan 0.000 0.465 328 D N 0.191 120.494 120.400 -0.163 0.000 2.144 328 D HA -0.126 4.518 4.640 0.006 0.000 0.200 328 D C 1.871 178.206 176.300 0.058 0.000 0.978 328 D CA 0.403 54.370 54.000 -0.054 0.000 0.833 328 D CB -0.276 40.470 40.800 -0.089 0.000 0.961 328 D HN 0.164 nan 8.370 nan 0.000 0.470 329 F N 2.562 122.437 119.950 -0.124 0.000 2.113 329 F HA -0.132 4.398 4.527 0.005 0.000 0.297 329 F C 1.879 177.743 175.800 0.106 0.000 1.103 329 F CA 1.103 59.129 58.000 0.043 0.000 1.248 329 F CB -0.398 38.659 39.000 0.095 0.000 0.999 329 F HN -0.163 nan 8.300 nan 0.000 0.475 330 N N 0.623 119.226 118.700 -0.161 0.000 2.166 330 N HA -0.207 4.536 4.740 0.006 0.000 0.186 330 N C 1.569 176.972 175.510 -0.178 0.000 1.019 330 N CA 1.652 54.556 53.050 -0.242 0.000 0.856 330 N CB -0.784 37.618 38.487 -0.142 0.000 0.993 330 N HN 0.460 nan 8.380 nan 0.000 0.426 331 D N -0.462 119.886 120.400 -0.087 0.000 2.144 331 D HA -0.149 4.495 4.640 0.006 0.000 0.200 331 D C 1.854 178.128 176.300 -0.043 0.000 0.978 331 D CA 0.715 54.683 54.000 -0.052 0.000 0.833 331 D CB -0.090 40.707 40.800 -0.005 0.000 0.961 331 D HN 0.308 nan 8.370 nan 0.000 0.470 332 W N 0.547 121.740 121.300 -0.178 0.000 2.355 332 W HA -0.194 4.468 4.660 0.005 0.000 0.309 332 W C 2.291 178.662 176.519 -0.247 0.000 1.206 332 W CA 1.445 58.674 57.345 -0.192 0.000 1.284 332 W CB -0.686 28.680 29.460 -0.156 0.000 1.145 332 W HN 0.068 nan 8.180 nan 0.000 0.502 333 C N 0.084 119.166 119.300 -0.362 0.000 2.413 333 C HA -0.244 4.219 4.460 0.006 0.000 0.276 333 C C 2.643 177.378 174.990 -0.425 0.000 1.248 333 C CA 1.579 60.289 59.018 -0.514 0.000 1.742 333 C CB -1.567 25.914 27.740 -0.433 0.000 2.017 333 C HN 0.540 nan 8.230 nan 0.000 0.481 334 Q N 1.083 120.702 119.800 -0.301 0.000 2.096 334 Q HA -0.212 4.132 4.340 0.006 0.000 0.204 334 Q C 2.139 177.990 176.000 -0.247 0.000 0.982 334 Q CA 1.923 57.591 55.803 -0.224 0.000 0.850 334 Q CB -0.451 28.195 28.738 -0.155 0.000 0.901 334 Q HN 0.708 nan 8.270 nan 0.000 0.422 335 Q N -0.938 118.689 119.800 -0.289 0.000 2.079 335 Q HA -0.096 4.248 4.340 0.006 0.000 0.200 335 Q C 2.186 177.967 176.000 -0.365 0.000 0.974 335 Q CA 1.595 57.234 55.803 -0.274 0.000 0.840 335 Q CB -0.054 28.543 28.738 -0.235 0.000 0.898 335 Q HN 0.272 nan 8.270 nan 0.000 0.430 336 V N 1.665 121.230 119.914 -0.582 0.000 2.343 336 V HA -0.279 3.844 4.120 0.006 0.000 0.247 336 V C 2.057 177.924 176.094 -0.380 0.000 1.051 336 V CA 1.859 63.818 62.300 -0.568 0.000 1.036 336 V CB -0.454 30.884 31.823 -0.808 0.000 0.654 336 V HN 0.314 nan 8.190 nan 0.000 0.451 337 K N 0.477 120.681 120.400 -0.327 0.000 2.147 337 K HA -0.175 4.149 4.320 0.006 0.000 0.205 337 K C 2.384 178.865 176.600 -0.198 0.000 1.049 337 K CA 1.796 57.945 56.287 -0.229 0.000 0.936 337 K CB -0.325 32.061 32.500 -0.190 0.000 0.722 337 K HN 0.545 nan 8.250 nan 0.000 0.446 338 K N 0.736 121.016 120.400 -0.201 0.000 2.439 338 K HA -0.022 4.302 4.320 0.006 0.000 0.197 338 K C 1.559 178.042 176.600 -0.196 0.000 1.041 338 K CA 0.892 57.078 56.287 -0.168 0.000 0.970 338 K CB -0.470 31.945 32.500 -0.141 0.000 0.773 338 K HN -0.030 nan 8.250 nan 0.000 0.479 339 L N 1.224 122.302 121.223 -0.242 0.000 2.675 339 L HA 0.148 4.492 4.340 0.006 0.000 0.238 339 L C 2.346 179.076 176.870 -0.234 0.000 1.155 339 L CA 1.202 55.872 54.840 -0.283 0.000 0.881 339 L CB -0.881 40.992 42.059 -0.310 0.000 1.008 339 L HN 0.448 nan 8.230 nan 0.000 0.443 340 S N 0.256 115.843 115.700 -0.188 0.000 2.942 340 S HA 0.190 4.664 4.470 0.006 0.000 0.244 340 S C 0.861 175.383 174.600 -0.131 0.000 1.011 340 S CA -0.057 58.054 58.200 -0.148 0.000 1.102 340 S CB -0.809 62.317 63.200 -0.123 0.000 0.812 340 S HN 0.394 nan 8.310 nan 0.000 0.486 341 L N -1.795 119.336 121.223 -0.154 0.000 2.567 341 L HA 0.846 5.190 4.340 0.006 0.000 0.238 341 L C 1.175 177.981 176.870 -0.108 0.000 1.168 341 L CA -0.795 53.967 54.840 -0.130 0.000 0.817 341 L CB -0.279 41.685 42.059 -0.158 0.000 1.409 341 L HN 0.333 nan 8.230 nan 0.000 0.502 346 L N 3.147 124.307 121.223 -0.106 0.000 2.397 346 L HA 0.344 4.688 4.340 0.006 0.000 0.271 346 L C -1.629 175.255 176.870 0.024 0.000 1.148 346 L CA -1.556 53.230 54.840 -0.090 0.000 0.825 346 L CB 1.119 43.058 42.059 -0.199 0.000 1.117 346 L HN 0.439 nan 8.230 nan 0.000 0.456 347 P HA 0.054 nan 4.420 nan 0.000 0.271 347 P C 0.019 177.346 177.300 0.045 0.000 1.218 347 P CA -0.205 62.841 63.100 -0.089 0.000 0.780 347 P CB 0.977 32.567 31.700 -0.183 0.000 0.901 348 M N 1.788 121.320 119.600 -0.115 0.000 2.435 348 M HA 0.105 4.589 4.480 0.006 0.000 0.265 348 M C 0.343 176.695 176.300 0.088 0.000 1.104 348 M CA 1.333 56.595 55.300 -0.063 0.000 1.140 348 M CB -0.147 32.432 32.600 -0.034 0.000 1.372 348 M HN 0.367 nan 8.290 nan 0.000 0.456 349 F N -2.136 117.855 119.950 0.069 0.000 2.645 349 F HA 0.695 5.225 4.527 0.004 0.000 0.310 349 F C -0.945 174.897 175.800 0.070 0.000 1.102 349 F CA -1.599 56.452 58.000 0.085 0.000 0.952 349 F CB 1.026 40.107 39.000 0.134 0.000 1.326 349 F HN -0.242 nan 8.300 nan 0.000 0.456 350 E N 1.665 122.044 120.200 0.298 0.000 2.212 350 E HA 0.547 4.901 4.350 0.006 0.000 0.268 350 E C -1.807 174.941 176.600 0.248 0.000 0.902 350 E CA -0.928 55.574 56.400 0.169 0.000 0.779 350 E CB 2.021 31.780 29.700 0.099 0.000 1.172 350 E HN 0.842 nan 8.360 nan 0.000 0.409 351 L N 5.363 126.678 121.223 0.155 0.000 2.257 351 L HA 0.390 4.733 4.340 0.006 0.000 0.290 351 L C -0.627 176.300 176.870 0.096 0.000 1.044 351 L CA -0.722 54.209 54.840 0.151 0.000 0.810 351 L CB 1.139 43.226 42.059 0.048 0.000 1.193 351 L HN 0.427 nan 8.230 nan 0.000 0.425 352 V N 0.728 120.715 119.914 0.121 0.000 2.823 352 V HA 0.488 4.612 4.120 0.006 0.000 0.312 352 V C 0.479 176.629 176.094 0.093 0.000 1.072 352 V CA -0.714 61.638 62.300 0.087 0.000 0.937 352 V CB 2.154 34.027 31.823 0.083 0.000 1.013 352 V HN 0.625 nan 8.190 nan 0.000 0.430 353 E N 1.197 121.438 120.200 0.068 0.000 2.051 353 E HA 0.039 4.393 4.350 0.006 0.000 0.189 353 E C 0.572 177.213 176.600 0.069 0.000 0.979 353 E CA 1.145 57.587 56.400 0.071 0.000 0.803 353 E CB 0.426 30.155 29.700 0.048 0.000 0.761 353 E HN 0.856 nan 8.360 nan 0.000 0.451 354 Q N 0.000 119.833 119.800 0.056 0.000 2.315 354 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 354 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 354 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 354 Q HN 0.000 nan 8.270 nan 0.000 0.481