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 1uh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGVGTVPMTD YGNDIEYYGQ VTIGTPGKKF NLDFDTGSSD LWIASTLCTN DATA SEQUENCE CGSRQTKYDP NQSSTYQADG RTWSISYGDG SSASGILAKD NVNLGGLLIK DATA SEQUENCE GQTIELAKRE AASFASGPND GLLGLGFDTI TTVRGVKTPM DNLISQGLIS DATA SEQUENCE RPIFGVYLGK AKNGGGGEYI FGGYDSTKFK GSLTTVPIDN SRGWWGITVD DATA SEQUENCE RATVGTSTVA SSFDGILDTG TTLLILPNNI AASVARAYGA SDNGDGTYTI DATA SEQUENCE ScDTSRFKPL VFSINGASFQ VSPDSLVFEE FQGQcIAGFG YGNWDFAIIG DATA SEQUENCE DTFLKNNYVV FNQGVPEVQI APVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.075 52.037 0.063 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 G N -0.516 108.325 108.800 0.068 0.000 2.716 2 G HA2 0.496 4.456 3.960 0.000 0.000 0.251 2 G HA3 0.496 4.456 3.960 0.000 0.000 0.251 2 G C 0.174 175.125 174.900 0.086 0.000 1.224 2 G CA 0.115 45.255 45.100 0.067 0.000 0.891 2 G HN 1.457 nan 8.290 nan 0.000 0.561 3 V N 1.064 121.026 119.914 0.080 0.000 2.599 3 V HA 0.377 4.497 4.120 0.000 0.000 0.300 3 V C 1.696 177.870 176.094 0.134 0.000 1.034 3 V CA 1.592 63.947 62.300 0.092 0.000 1.115 3 V CB 0.315 32.183 31.823 0.074 0.000 0.934 3 V HN 1.836 nan 8.190 nan 0.000 0.485 4 G N 3.855 112.751 108.800 0.160 0.000 2.184 4 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 4 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 4 G C 0.326 175.426 174.900 0.334 0.000 0.975 4 G CA 0.295 45.549 45.100 0.257 0.000 0.642 4 G HN 0.757 nan 8.290 nan 0.000 0.536 5 T N 0.665 115.361 114.554 0.236 0.000 2.771 5 T HA 0.529 4.879 4.350 0.000 0.000 0.291 5 T C 0.004 174.844 174.700 0.234 0.000 0.954 5 T CA -0.186 62.051 62.100 0.229 0.000 1.045 5 T CB 2.291 71.254 68.868 0.158 0.000 0.917 5 T HN 0.434 nan 8.240 nan 0.000 0.484 6 V N 7.451 127.532 119.914 0.278 0.000 2.349 6 V HA 0.314 4.434 4.120 0.000 0.000 0.284 6 V C -2.336 173.848 176.094 0.151 0.000 1.014 6 V CA -2.141 60.298 62.300 0.231 0.000 0.826 6 V CB 1.418 33.443 31.823 0.335 0.000 1.009 6 V HN 0.669 nan 8.190 nan 0.000 0.431 7 P HA 0.278 nan 4.420 nan 0.000 0.271 7 P C -0.431 176.876 177.300 0.011 0.000 1.216 7 P CA -0.060 63.089 63.100 0.081 0.000 0.776 7 P CB 0.463 32.207 31.700 0.073 0.000 0.881 8 M N 1.285 120.888 119.600 0.004 0.000 2.644 8 M HA 0.394 4.874 4.480 0.000 0.000 0.316 8 M C 0.047 176.283 176.300 -0.107 0.000 1.200 8 M CA -0.247 55.001 55.300 -0.087 0.000 0.944 8 M CB 1.205 33.789 32.600 -0.026 0.000 1.691 8 M HN 0.129 nan 8.290 nan 0.000 0.471 9 T N 0.842 115.209 114.554 -0.312 0.000 2.779 9 T HA 0.264 4.614 4.350 0.000 0.000 0.280 9 T C -0.740 173.679 174.700 -0.469 0.000 0.987 9 T CA -0.541 61.310 62.100 -0.416 0.000 0.966 9 T CB 1.185 69.642 68.868 -0.685 0.000 0.933 9 T HN 0.431 nan 8.240 nan 0.000 0.442 10 D N 2.170 122.392 120.400 -0.297 0.000 2.316 10 D HA 0.106 4.746 4.640 0.000 0.000 0.245 10 D C -0.946 175.159 176.300 -0.324 0.000 1.171 10 D CA -0.394 53.331 54.000 -0.458 0.000 0.856 10 D CB 0.368 40.988 40.800 -0.300 0.000 1.090 10 D HN 0.493 nan 8.370 nan 0.000 0.476 11 Y N 4.564 124.608 120.300 -0.427 0.000 2.350 11 Y HA 0.431 4.981 4.550 0.000 0.000 0.340 11 Y C 1.042 176.857 175.900 -0.143 0.000 1.006 11 Y CA 0.876 58.868 58.100 -0.179 0.000 1.166 11 Y CB 0.539 38.991 38.460 -0.013 0.000 1.168 11 Y HN 0.694 nan 8.280 nan 0.000 0.502 12 G N 4.851 113.215 108.800 -0.728 0.000 2.564 12 G HA2 -0.359 3.601 3.960 0.000 0.000 0.273 12 G HA3 -0.359 3.601 3.960 0.000 0.000 0.273 12 G C -0.339 174.389 174.900 -0.287 0.000 1.242 12 G CA 0.158 44.926 45.100 -0.553 0.000 0.951 12 G HN 0.866 nan 8.290 nan 0.000 0.564 13 N N 2.360 120.928 118.700 -0.220 0.000 3.245 13 N HA 0.361 5.101 4.740 0.000 0.000 0.296 13 N C -0.599 174.903 175.510 -0.013 0.000 1.254 13 N CA 0.244 53.203 53.050 -0.151 0.000 1.190 13 N CB 0.040 38.380 38.487 -0.246 0.000 1.460 13 N HN 0.523 nan 8.380 nan 0.000 0.538 14 D N 0.091 120.454 120.400 -0.061 0.000 2.800 14 D HA -0.197 4.443 4.640 0.000 0.000 0.232 14 D C 0.945 177.315 176.300 0.117 0.000 1.137 14 D CA 0.562 54.553 54.000 -0.015 0.000 0.718 14 D CB -1.320 39.583 40.800 0.172 0.000 1.084 14 D HN 0.545 nan 8.370 nan 0.000 0.432 15 I N 0.088 120.714 120.570 0.094 0.000 2.193 15 I HA -0.143 4.027 4.170 0.000 0.000 0.240 15 I C 1.306 177.509 176.117 0.143 0.000 1.084 15 I CA 1.356 62.792 61.300 0.227 0.000 1.365 15 I CB 0.030 38.213 38.000 0.306 0.000 1.064 15 I HN 0.234 nan 8.210 nan 0.000 0.410 16 E N -1.112 119.114 120.200 0.043 0.000 2.437 16 E HA 0.395 4.745 4.350 0.000 0.000 0.280 16 E C -1.738 174.779 176.600 -0.138 0.000 1.044 16 E CA -0.841 55.614 56.400 0.092 0.000 0.826 16 E CB 1.220 31.012 29.700 0.153 0.000 1.358 16 E HN -0.056 nan 8.360 nan 0.000 0.459 17 Y N 0.293 120.626 120.300 0.055 0.000 2.361 17 Y HA 0.475 5.025 4.550 0.000 0.000 0.337 17 Y C -0.981 174.873 175.900 -0.076 0.000 0.965 17 Y CA -0.901 57.157 58.100 -0.069 0.000 1.091 17 Y CB 1.598 40.022 38.460 -0.061 0.000 1.182 17 Y HN 0.579 nan 8.280 nan 0.000 0.450 18 Y N -0.138 120.159 120.300 -0.006 0.000 2.536 18 Y HA 1.017 5.567 4.550 0.000 0.000 0.347 18 Y C -0.323 175.426 175.900 -0.251 0.000 1.000 18 Y CA -2.151 55.870 58.100 -0.132 0.000 1.051 18 Y CB 1.627 40.052 38.460 -0.059 0.000 1.259 18 Y HN 0.703 nan 8.280 nan 0.000 0.468 19 G N 1.255 109.957 108.800 -0.163 0.000 2.574 19 G HA2 0.463 4.423 3.960 0.000 0.000 0.299 19 G HA3 0.463 4.423 3.960 0.000 0.000 0.299 19 G C -1.786 173.186 174.900 0.120 0.000 1.298 19 G CA -1.293 43.699 45.100 -0.179 0.000 0.952 19 G HN 0.692 nan 8.290 nan 0.000 0.477 20 Q N -0.375 119.504 119.800 0.132 0.000 2.304 20 Q HA 0.471 4.811 4.340 0.000 0.000 0.260 20 Q C -0.672 175.433 176.000 0.175 0.000 0.965 20 Q CA -0.151 55.743 55.803 0.152 0.000 0.898 20 Q CB 2.003 30.808 28.738 0.111 0.000 1.196 20 Q HN 0.240 nan 8.270 nan 0.000 0.402 21 V N 2.309 122.332 119.914 0.182 0.000 2.638 21 V HA 0.301 4.421 4.120 0.000 0.000 0.306 21 V C -0.325 175.883 176.094 0.190 0.000 1.052 21 V CA -0.778 61.609 62.300 0.146 0.000 0.885 21 V CB 2.287 34.159 31.823 0.082 0.000 0.999 21 V HN 0.745 nan 8.190 nan 0.000 0.424 22 T N 6.243 120.879 114.554 0.138 0.000 2.767 22 T HA 0.687 5.037 4.350 0.000 0.000 0.288 22 T C -0.299 174.503 174.700 0.170 0.000 0.963 22 T CA -0.009 62.194 62.100 0.173 0.000 1.019 22 T CB 0.486 69.415 68.868 0.102 0.000 0.923 22 T HN 0.399 nan 8.240 nan 0.000 0.468 23 I N 2.431 123.180 120.570 0.298 0.000 2.545 23 I HA 0.655 4.825 4.170 0.000 0.000 0.292 23 I C 0.715 177.015 176.117 0.305 0.000 1.040 23 I CA -0.494 60.933 61.300 0.212 0.000 1.068 23 I CB 1.813 39.831 38.000 0.030 0.000 1.251 23 I HN 0.896 nan 8.210 nan 0.000 0.424 24 G N 3.965 112.899 108.800 0.223 0.000 2.685 24 G HA2 -0.106 3.854 3.960 0.000 0.000 0.387 24 G HA3 -0.106 3.854 3.960 0.000 0.000 0.387 24 G C -0.710 174.272 174.900 0.137 0.000 1.324 24 G CA -0.852 44.388 45.100 0.233 0.000 0.878 24 G HN 0.609 nan 8.290 nan 0.000 0.527 25 T N 2.199 116.818 114.554 0.108 0.000 2.881 25 T HA 0.634 4.984 4.350 0.000 0.000 0.291 25 T C -1.097 173.630 174.700 0.045 0.000 0.990 25 T CA -0.384 61.757 62.100 0.067 0.000 0.976 25 T CB 2.759 71.662 68.868 0.059 0.000 0.970 25 T HN 0.551 nan 8.240 nan 0.000 0.438 26 P HA 0.061 nan 4.420 nan 0.000 0.222 26 P C 0.712 178.040 177.300 0.046 0.000 1.147 26 P CA 0.822 63.941 63.100 0.031 0.000 0.790 26 P CB -0.014 31.695 31.700 0.016 0.000 0.780 27 G N -0.207 108.630 108.800 0.062 0.000 2.697 27 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 27 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 27 G C -1.191 173.752 174.900 0.071 0.000 1.179 27 G CA -0.836 44.325 45.100 0.103 0.000 0.765 27 G HN 0.170 nan 8.290 nan 0.000 0.649 28 K N 0.615 121.089 120.400 0.123 0.000 2.267 28 K HA 0.480 4.800 4.320 0.000 0.000 0.246 28 K C -0.042 176.491 176.600 -0.113 0.000 0.954 28 K CA -0.932 55.306 56.287 -0.081 0.000 0.824 28 K CB 2.260 34.589 32.500 -0.284 0.000 1.167 28 K HN 0.456 nan 8.250 nan 0.000 0.431 29 K N 1.956 122.202 120.400 -0.257 0.000 2.201 29 K HA 0.350 4.670 4.320 0.000 0.000 0.278 29 K C -0.933 175.453 176.600 -0.357 0.000 1.027 29 K CA -0.305 55.901 56.287 -0.135 0.000 0.909 29 K CB 0.582 33.042 32.500 -0.067 0.000 1.062 29 K HN 0.271 nan 8.250 nan 0.000 0.465 30 F N 0.965 120.916 119.950 0.002 0.000 2.546 30 F HA 0.314 4.841 4.527 0.000 0.000 0.320 30 F C 0.378 176.155 175.800 -0.038 0.000 1.076 30 F CA -1.150 56.831 58.000 -0.031 0.000 0.928 30 F CB 1.356 40.331 39.000 -0.042 0.000 1.189 30 F HN 0.327 nan 8.300 nan 0.000 0.465 31 N N 3.687 122.424 118.700 0.062 0.000 2.439 31 N HA 0.449 5.189 4.740 0.000 0.000 0.249 31 N C -1.108 174.367 175.510 -0.060 0.000 1.003 31 N CA -0.162 52.859 53.050 -0.048 0.000 0.942 31 N CB 1.132 39.376 38.487 -0.405 0.000 1.115 31 N HN 0.458 nan 8.380 nan 0.000 0.505 32 L N 0.649 121.926 121.223 0.089 0.000 2.334 32 L HA 0.387 4.727 4.340 0.000 0.000 0.273 32 L C 0.250 177.253 176.870 0.222 0.000 1.013 32 L CA -1.105 53.771 54.840 0.059 0.000 0.816 32 L CB 1.709 43.784 42.059 0.025 0.000 1.278 32 L HN 0.266 nan 8.230 nan 0.000 0.431 33 D N 1.686 122.148 120.400 0.103 0.000 2.317 33 D HA 0.182 4.822 4.640 0.000 0.000 0.252 33 D C -0.858 175.605 176.300 0.271 0.000 1.174 33 D CA -0.106 54.001 54.000 0.178 0.000 0.866 33 D CB 0.548 41.391 40.800 0.072 0.000 1.127 33 D HN 0.015 nan 8.370 nan 0.000 0.467 34 F N 2.871 122.757 119.950 -0.107 0.000 2.438 34 F HA 0.203 4.730 4.527 -0.000 0.000 0.360 34 F C 0.672 176.435 175.800 -0.062 0.000 1.118 34 F CA -0.889 56.986 58.000 -0.210 0.000 1.164 34 F CB 0.486 39.129 39.000 -0.594 0.000 1.131 34 F HN 0.230 nan 8.300 nan 0.000 0.527 35 D N 1.995 122.443 120.400 0.081 0.000 2.453 35 D HA 0.140 4.780 4.640 0.000 0.000 0.238 35 D C 0.920 177.298 176.300 0.129 0.000 1.088 35 D CA -0.311 53.760 54.000 0.118 0.000 0.854 35 D CB 1.067 41.941 40.800 0.123 0.000 1.076 35 D HN 0.514 nan 8.370 nan 0.000 0.533 36 T N -0.029 114.611 114.554 0.144 0.000 3.160 36 T HA 0.122 4.472 4.350 0.000 0.000 0.257 36 T C 1.535 176.475 174.700 0.400 0.000 1.147 36 T CA 0.321 62.551 62.100 0.217 0.000 1.064 36 T CB 0.141 69.022 68.868 0.022 0.000 0.949 36 T HN 0.305 nan 8.240 nan 0.000 0.526 37 G N 0.861 109.852 108.800 0.319 0.000 3.088 37 G HA2 0.399 4.359 3.960 0.000 0.000 0.217 37 G HA3 0.399 4.359 3.960 0.000 0.000 0.217 37 G C 0.405 175.620 174.900 0.526 0.000 1.159 37 G CA 0.172 45.493 45.100 0.368 0.000 0.760 37 G HN 0.766 nan 8.290 nan 0.000 0.550 38 S N -1.845 114.105 115.700 0.416 0.000 2.685 38 S HA 0.651 5.121 4.470 0.000 0.000 0.282 38 S C -0.214 174.524 174.600 0.230 0.000 1.159 38 S CA -0.388 58.037 58.200 0.375 0.000 0.833 38 S CB 1.909 65.395 63.200 0.477 0.000 1.151 38 S HN -0.070 nan 8.310 nan 0.000 0.485 39 S N 0.148 115.939 115.700 0.152 0.000 2.952 39 S HA 0.393 4.863 4.470 0.000 0.000 0.251 39 S C -1.424 173.176 174.600 0.001 0.000 1.021 39 S CA -0.445 57.789 58.200 0.057 0.000 1.067 39 S CB -0.099 63.123 63.200 0.036 0.000 1.002 39 S HN 0.683 nan 8.310 nan 0.000 0.574 40 D N 1.587 122.006 120.400 0.032 0.000 2.256 40 D HA 0.384 5.024 4.640 0.000 0.000 0.246 40 D C -0.863 175.394 176.300 -0.073 0.000 1.042 40 D CA -0.319 53.659 54.000 -0.037 0.000 0.841 40 D CB 1.454 42.248 40.800 -0.010 0.000 1.223 40 D HN 0.107 nan 8.370 nan 0.000 0.470 41 L N 4.526 125.634 121.223 -0.191 0.000 2.283 41 L HA 0.451 4.791 4.340 0.000 0.000 0.281 41 L C -1.145 175.551 176.870 -0.290 0.000 1.033 41 L CA -0.611 54.069 54.840 -0.267 0.000 0.848 41 L CB 0.110 41.990 42.059 -0.298 0.000 1.226 41 L HN 0.460 nan 8.230 nan 0.000 0.429 42 W N 6.965 128.013 121.300 -0.420 0.000 2.781 42 W HA 0.729 5.389 4.660 0.000 0.000 0.345 42 W C -1.505 174.827 176.519 -0.311 0.000 1.085 42 W CA -1.159 55.895 57.345 -0.485 0.000 1.198 42 W CB 1.199 30.247 29.460 -0.686 0.000 1.423 42 W HN 0.356 nan 8.180 nan 0.000 0.532 43 I N 0.271 120.842 120.570 0.002 0.000 2.894 43 I HA 0.760 4.930 4.170 0.000 0.000 0.302 43 I C -0.187 176.059 176.117 0.216 0.000 1.188 43 I CA -1.320 59.903 61.300 -0.129 0.000 1.014 43 I CB 1.580 39.339 38.000 -0.402 0.000 1.242 43 I HN 0.574 nan 8.210 nan 0.000 0.430 44 A N 2.965 125.909 122.820 0.207 0.000 2.483 44 A HA 0.610 4.930 4.320 0.000 0.000 0.238 44 A C 0.311 178.051 177.584 0.261 0.000 1.070 44 A CA 0.479 52.687 52.037 0.284 0.000 0.770 44 A CB -0.017 19.121 19.000 0.229 0.000 1.008 44 A HN 1.093 nan 8.150 nan 0.000 0.497 45 S N -0.639 115.208 115.700 0.245 0.000 2.651 45 S HA 0.545 5.015 4.470 0.000 0.000 0.279 45 S C 0.566 175.264 174.600 0.163 0.000 1.148 45 S CA 0.148 58.496 58.200 0.247 0.000 0.837 45 S CB 0.956 64.320 63.200 0.273 0.000 1.138 45 S HN 1.402 nan 8.310 nan 0.000 0.478 46 T N -0.658 113.967 114.554 0.119 0.000 3.163 46 T HA 0.151 4.501 4.350 0.000 0.000 0.260 46 T C 1.222 175.954 174.700 0.053 0.000 1.156 46 T CA 0.548 62.685 62.100 0.062 0.000 1.072 46 T CB -0.791 68.085 68.868 0.013 0.000 0.937 46 T HN 0.524 nan 8.240 nan 0.000 0.528 47 L N 0.184 121.453 121.223 0.076 0.000 2.567 47 L HA 0.327 4.667 4.340 0.000 0.000 0.225 47 L C 1.535 178.438 176.870 0.055 0.000 1.119 47 L CA -0.519 54.357 54.840 0.060 0.000 0.871 47 L CB -0.016 42.089 42.059 0.077 0.000 1.036 47 L HN 0.381 nan 8.230 nan 0.000 0.459 48 C N 0.945 120.289 119.300 0.073 0.000 2.593 48 C HA 0.182 4.642 4.460 0.000 0.000 0.409 48 C C 1.999 177.016 174.990 0.045 0.000 1.304 48 C CA 0.210 59.266 59.018 0.063 0.000 2.007 48 C CB 0.401 28.201 27.740 0.100 0.000 2.614 48 C HN 0.550 nan 8.230 nan 0.000 0.585 49 T N 0.634 115.205 114.554 0.027 0.000 3.054 49 T HA 0.117 4.467 4.350 0.000 0.000 0.255 49 T C 0.533 175.248 174.700 0.026 0.000 1.035 49 T CA 0.289 62.402 62.100 0.021 0.000 0.941 49 T CB -0.302 68.571 68.868 0.008 0.000 1.026 49 T HN 0.852 nan 8.240 nan 0.000 0.533 50 N N -0.212 118.510 118.700 0.036 0.000 2.390 50 N HA 0.192 4.932 4.740 0.000 0.000 0.259 50 N C -0.619 174.932 175.510 0.069 0.000 1.395 50 N CA -0.502 52.574 53.050 0.043 0.000 0.852 50 N CB -0.741 37.766 38.487 0.033 0.000 1.371 50 N HN 0.240 nan 8.380 nan 0.000 0.491 51 C N 0.258 119.607 119.300 0.081 0.000 2.403 51 C HA 0.846 5.306 4.460 0.000 0.000 0.361 51 C C 1.499 176.543 174.990 0.090 0.000 1.274 51 C CA -0.278 58.806 59.018 0.110 0.000 2.433 51 C CB 0.670 28.487 27.740 0.128 0.000 2.323 51 C HN 0.510 nan 8.230 nan 0.000 0.614 52 G N 0.814 109.672 108.800 0.097 0.000 2.432 52 G HA2 0.351 4.311 3.960 0.000 0.000 0.257 52 G HA3 0.351 4.311 3.960 0.000 0.000 0.257 52 G C 0.863 175.795 174.900 0.054 0.000 1.238 52 G CA 0.316 45.457 45.100 0.070 0.000 0.838 52 G HN 0.997 nan 8.290 nan 0.000 0.547 53 S N 0.564 116.287 115.700 0.039 0.000 2.515 53 S HA -0.054 4.416 4.470 0.000 0.000 0.231 53 S C 2.268 176.880 174.600 0.020 0.000 0.987 53 S CA 1.125 59.342 58.200 0.028 0.000 0.936 53 S CB -0.087 63.127 63.200 0.022 0.000 0.766 53 S HN 0.852 nan 8.310 nan 0.000 0.528 54 R N 0.792 121.304 120.500 0.019 0.000 2.246 54 R HA 0.308 4.648 4.340 0.000 0.000 0.199 54 R C 1.187 177.484 176.300 -0.005 0.000 0.984 54 R CA 0.504 56.607 56.100 0.005 0.000 1.015 54 R CB -0.925 nan 30.300 nan 0.000 0.930 54 R HN 0.710 nan 8.270 nan 0.000 0.475 55 Q N 0.583 120.391 119.800 0.013 0.000 2.340 55 Q HA 0.228 4.568 4.340 0.000 0.000 0.249 55 Q C -0.684 175.329 176.000 0.022 0.000 0.957 55 Q CA -0.133 55.679 55.803 0.016 0.000 0.882 55 Q CB 1.423 30.196 28.738 0.058 0.000 1.235 55 Q HN 0.264 nan 8.270 nan 0.000 0.439 56 T N 3.314 117.873 114.554 0.009 0.000 2.794 56 T HA 0.209 4.559 4.350 0.000 0.000 0.296 56 T C -0.339 174.450 174.700 0.147 0.000 0.949 56 T CA -0.331 61.754 62.100 -0.026 0.000 1.101 56 T CB 0.359 69.099 68.868 -0.214 0.000 0.905 56 T HN 0.273 nan 8.240 nan 0.000 0.516 57 K N 2.529 123.021 120.400 0.152 0.000 2.206 57 K HA 0.289 4.609 4.320 0.000 0.000 0.264 57 K C -0.733 176.098 176.600 0.385 0.000 0.967 57 K CA -0.834 55.620 56.287 0.278 0.000 0.844 57 K CB 1.507 34.103 32.500 0.161 0.000 1.099 57 K HN 0.606 nan 8.250 nan 0.000 0.441 58 Y N 2.414 122.947 120.300 0.388 0.000 2.526 58 Y HA -0.015 4.535 4.550 0.000 0.000 0.330 58 Y C -0.261 175.719 175.900 0.133 0.000 1.156 58 Y CA 0.229 58.520 58.100 0.318 0.000 1.419 58 Y CB 0.606 39.095 38.460 0.049 0.000 1.250 58 Y HN 0.518 nan 8.280 nan 0.000 0.540 59 D N 8.596 128.712 120.400 -0.475 0.000 2.453 59 D HA 0.293 4.933 4.640 0.000 0.000 0.238 59 D C -2.150 173.718 176.300 -0.720 0.000 1.088 59 D CA -2.564 51.188 54.000 -0.413 0.000 0.854 59 D CB 1.957 42.620 40.800 -0.227 0.000 1.076 59 D HN 0.327 nan 8.370 nan 0.000 0.533 60 P HA -0.131 nan 4.420 nan 0.000 0.216 60 P C 0.886 177.873 177.300 -0.522 0.000 1.153 60 P CA 0.911 63.539 63.100 -0.788 0.000 0.858 60 P CB 0.338 31.377 31.700 -1.102 0.000 0.789 61 N N -0.708 117.781 118.700 -0.353 0.000 2.364 61 N HA -0.137 4.603 4.740 0.000 0.000 0.183 61 N C 1.359 176.780 175.510 -0.148 0.000 1.022 61 N CA 0.973 53.905 53.050 -0.197 0.000 0.883 61 N CB -0.549 37.855 38.487 -0.138 0.000 0.965 61 N HN 0.425 nan 8.380 nan 0.000 0.438 62 Q N -0.494 119.191 119.800 -0.192 0.000 2.320 62 Q HA 0.162 4.502 4.340 0.000 0.000 0.201 62 Q C -0.202 175.740 176.000 -0.098 0.000 0.910 62 Q CA -0.049 55.675 55.803 -0.132 0.000 0.946 62 Q CB 0.535 29.190 28.738 -0.138 0.000 1.062 62 Q HN 0.001 nan 8.270 nan 0.000 0.503 63 S N 0.090 115.737 115.700 -0.089 0.000 2.596 63 S HA 0.190 4.660 4.470 0.000 0.000 0.318 63 S C 0.817 175.464 174.600 0.080 0.000 1.097 63 S CA -0.581 57.630 58.200 0.019 0.000 1.080 63 S CB 1.208 64.460 63.200 0.086 0.000 0.991 63 S HN 0.281 nan 8.310 nan 0.000 0.471 64 S N 2.749 118.490 115.700 0.068 0.000 2.515 64 S HA -0.060 4.410 4.470 0.000 0.000 0.231 64 S C 1.202 175.858 174.600 0.093 0.000 0.987 64 S CA 0.987 59.229 58.200 0.071 0.000 0.936 64 S CB -0.641 62.585 63.200 0.045 0.000 0.766 64 S HN 0.841 nan 8.310 nan 0.000 0.528 65 T N -1.845 112.778 114.554 0.116 0.000 3.176 65 T HA 0.270 4.620 4.350 0.000 0.000 0.263 65 T C -0.015 174.768 174.700 0.139 0.000 1.021 65 T CA -0.732 61.428 62.100 0.101 0.000 0.905 65 T CB -0.750 68.163 68.868 0.074 0.000 1.057 65 T HN 0.464 nan 8.240 nan 0.000 0.558 66 Y N 2.689 123.036 120.300 0.079 0.000 2.425 66 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 66 Y C 0.009 175.948 175.900 0.066 0.000 1.157 66 Y CA -0.572 57.595 58.100 0.111 0.000 1.372 66 Y CB 0.723 39.269 38.460 0.142 0.000 1.253 66 Y HN 0.125 nan 8.280 nan 0.000 0.536 67 Q N 5.317 124.688 119.800 -0.716 0.000 2.274 67 Q HA 0.601 4.941 4.340 0.000 0.000 0.268 67 Q C -1.361 174.157 176.000 -0.804 0.000 1.015 67 Q CA -0.600 54.858 55.803 -0.576 0.000 0.775 67 Q CB 1.524 30.106 28.738 -0.259 0.000 1.256 67 Q HN 0.920 nan 8.270 nan 0.000 0.442 68 A N 3.337 125.792 122.820 -0.608 0.000 2.466 68 A HA 0.437 4.757 4.320 0.000 0.000 0.238 68 A C -0.385 177.104 177.584 -0.159 0.000 1.074 68 A CA 0.257 52.116 52.037 -0.297 0.000 0.774 68 A CB 0.292 19.282 19.000 -0.018 0.000 1.015 68 A HN 0.774 nan 8.150 nan 0.000 0.498 69 D N 0.663 121.023 120.400 -0.067 0.000 2.896 69 D HA 0.390 5.030 4.640 0.000 0.000 0.241 69 D C 0.697 177.003 176.300 0.011 0.000 1.188 69 D CA 0.169 54.148 54.000 -0.036 0.000 0.879 69 D CB 1.780 42.555 40.800 -0.043 0.000 1.553 69 D HN 0.516 nan 8.370 nan 0.000 0.515 70 G N 2.727 111.532 108.800 0.008 0.000 3.026 70 G HA2 -0.001 3.959 3.960 0.000 0.000 0.208 70 G HA3 -0.001 3.959 3.960 0.000 0.000 0.208 70 G C 0.709 175.625 174.900 0.027 0.000 1.169 70 G CA 0.021 45.133 45.100 0.020 0.000 0.788 70 G HN 0.290 nan 8.290 nan 0.000 0.533 71 R N 0.131 120.651 120.500 0.034 0.000 2.536 71 R HA 0.532 4.872 4.340 0.000 0.000 0.279 71 R C 0.112 176.465 176.300 0.088 0.000 1.001 71 R CA -0.254 55.874 56.100 0.047 0.000 1.027 71 R CB 1.118 31.442 30.300 0.039 0.000 1.096 71 R HN 0.192 nan 8.270 nan 0.000 0.502 72 T N -1.541 113.061 114.554 0.079 0.000 2.950 72 T HA 0.658 5.008 4.350 0.000 0.000 0.288 72 T C -0.613 174.178 174.700 0.152 0.000 1.035 72 T CA -0.928 61.221 62.100 0.082 0.000 1.028 72 T CB 1.420 70.272 68.868 -0.026 0.000 1.109 72 T HN 0.722 nan 8.240 nan 0.000 0.514 73 W N -0.212 121.052 121.300 -0.060 0.000 3.031 73 W HA 0.763 5.423 4.660 0.000 0.000 0.337 73 W C -1.634 174.821 176.519 -0.107 0.000 1.187 73 W CA -1.284 56.013 57.345 -0.079 0.000 1.166 73 W CB 1.098 30.508 29.460 -0.082 0.000 1.437 73 W HN 0.888 nan 8.180 nan 0.000 0.551 74 S N 2.283 117.967 115.700 -0.027 0.000 2.566 74 S HA 0.683 5.153 4.470 0.000 0.000 0.273 74 S C -1.820 172.766 174.600 -0.023 0.000 1.157 74 S CA -0.574 57.491 58.200 -0.225 0.000 0.938 74 S CB 1.329 64.411 63.200 -0.196 0.000 1.087 74 S HN 0.567 nan 8.310 nan 0.000 0.474 75 I N 2.996 123.524 120.570 -0.070 0.000 2.769 75 I HA 0.690 4.860 4.170 0.000 0.000 0.298 75 I C -1.036 174.992 176.117 -0.148 0.000 1.128 75 I CA -0.263 60.982 61.300 -0.092 0.000 1.031 75 I CB 2.233 40.175 38.000 -0.095 0.000 1.235 75 I HN 0.620 nan 8.210 nan 0.000 0.423 76 S N 5.252 120.845 115.700 -0.179 0.000 2.707 76 S HA 0.562 5.032 4.470 0.000 0.000 0.303 76 S C -1.185 173.371 174.600 -0.072 0.000 1.132 76 S CA -0.348 57.823 58.200 -0.050 0.000 1.046 76 S CB 0.516 63.727 63.200 0.017 0.000 1.004 76 S HN 0.447 nan 8.310 nan 0.000 0.483 77 Y N 2.125 122.559 120.300 0.223 0.000 2.334 77 Y HA 0.420 4.970 4.550 0.000 0.000 0.325 77 Y C 1.887 177.910 175.900 0.205 0.000 1.308 77 Y CA 0.232 58.476 58.100 0.240 0.000 1.389 77 Y CB 0.440 39.071 38.460 0.286 0.000 1.328 77 Y HN 0.718 nan 8.280 nan 0.000 0.532 78 G N 0.202 109.233 108.800 0.386 0.000 2.440 78 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 78 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 78 G C 0.919 175.984 174.900 0.275 0.000 1.154 78 G CA 1.124 46.418 45.100 0.322 0.000 0.767 78 G HN 0.804 nan 8.290 nan 0.000 0.552 79 D N -0.044 120.492 120.400 0.227 0.000 2.358 79 D HA 0.203 4.843 4.640 0.000 0.000 0.241 79 D C 1.737 178.103 176.300 0.110 0.000 1.094 79 D CA 0.885 54.968 54.000 0.139 0.000 0.907 79 D CB -0.669 40.173 40.800 0.070 0.000 0.893 79 D HN 0.563 nan 8.370 nan 0.000 0.528 80 G N -0.024 108.869 108.800 0.156 0.000 2.253 80 G HA2 -0.326 3.634 3.960 0.000 0.000 0.251 80 G HA3 -0.326 3.634 3.960 0.000 0.000 0.251 80 G C 0.529 175.504 174.900 0.124 0.000 0.998 80 G CA 0.488 45.659 45.100 0.118 0.000 0.621 80 G HN 0.879 nan 8.290 nan 0.000 0.524 81 S N 0.090 115.870 115.700 0.133 0.000 2.589 81 S HA 0.692 5.162 4.470 0.000 0.000 0.265 81 S C 0.328 175.164 174.600 0.393 0.000 1.342 81 S CA 1.012 59.290 58.200 0.130 0.000 1.005 81 S CB 1.783 64.864 63.200 -0.199 0.000 0.909 81 S HN 2.204 nan 8.310 nan 0.000 0.555 82 S N -0.360 115.609 115.700 0.449 0.000 2.643 82 S HA 0.884 5.354 4.470 0.000 0.000 0.270 82 S C -0.920 173.817 174.600 0.227 0.000 1.166 82 S CA -0.523 57.884 58.200 0.346 0.000 0.815 82 S CB 0.988 64.259 63.200 0.118 0.000 1.139 82 S HN 2.177 nan 8.310 nan 0.000 0.472 83 A N 0.388 123.146 122.820 -0.104 0.000 2.597 83 A HA 0.926 5.246 4.320 0.000 0.000 0.292 83 A C -0.606 176.513 177.584 -0.775 0.000 1.057 83 A CA -0.153 51.611 52.037 -0.455 0.000 0.674 83 A CB 0.801 19.220 19.000 -0.968 0.000 1.278 83 A HN 2.401 nan 8.150 nan 0.000 0.416 84 S N -0.610 114.447 115.700 -1.072 0.000 2.588 84 S HA 0.980 5.450 4.470 0.000 0.000 0.269 84 S C -0.080 173.648 174.600 -1.453 0.000 1.157 84 S CA 0.285 57.571 58.200 -1.524 0.000 0.824 84 S CB 1.162 63.904 63.200 -0.763 0.000 1.126 84 S HN 2.746 nan 8.310 nan 0.000 0.464 85 G N 0.428 108.243 108.800 -1.642 0.000 2.498 85 G HA2 0.468 4.428 3.960 0.000 0.000 0.181 85 G HA3 0.468 4.428 3.960 0.000 0.000 0.181 85 G C -1.530 173.192 174.900 -0.296 0.000 1.169 85 G CA -0.198 44.508 45.100 -0.655 0.000 0.992 85 G HN 1.684 nan 8.290 nan 0.000 0.490 86 I N -1.524 119.201 120.570 0.259 0.000 2.846 86 I HA 0.856 5.026 4.170 0.000 0.000 0.307 86 I C -0.766 175.602 176.117 0.418 0.000 1.053 86 I CA -1.168 60.320 61.300 0.313 0.000 1.050 86 I CB 1.904 40.010 38.000 0.177 0.000 1.239 86 I HN 0.383 nan 8.210 nan 0.000 0.439 87 L N 3.405 124.779 121.223 0.250 0.000 2.439 87 L HA 0.885 5.225 4.340 0.000 0.000 0.259 87 L C 0.328 177.222 176.870 0.041 0.000 1.129 87 L CA 0.269 55.157 54.840 0.080 0.000 0.803 87 L CB 1.353 43.426 42.059 0.024 0.000 1.161 87 L HN 0.999 nan 8.230 nan 0.000 0.462 88 A N 1.207 123.998 122.820 -0.048 0.000 2.536 88 A HA 0.738 5.058 4.320 0.000 0.000 0.293 88 A C -1.467 176.022 177.584 -0.158 0.000 1.119 88 A CA -0.648 51.332 52.037 -0.095 0.000 0.654 88 A CB 1.363 20.390 19.000 0.046 0.000 1.291 88 A HN 0.502 nan 8.150 nan 0.000 0.439 89 K N 0.530 120.806 120.400 -0.208 0.000 2.468 89 K HA 0.610 4.930 4.320 0.000 0.000 0.252 89 K C -2.069 174.458 176.600 -0.121 0.000 0.932 89 K CA -0.400 55.789 56.287 -0.165 0.000 0.794 89 K CB 1.905 34.312 32.500 -0.154 0.000 1.241 89 K HN 0.792 nan 8.250 nan 0.000 0.428 90 D N 0.994 121.343 120.400 -0.086 0.000 2.738 90 D HA 0.254 4.894 4.640 0.000 0.000 0.308 90 D C -1.517 174.762 176.300 -0.035 0.000 1.311 90 D CA -0.473 53.519 54.000 -0.013 0.000 0.799 90 D CB 1.457 42.303 40.800 0.077 0.000 1.332 90 D HN 0.541 nan 8.370 nan 0.000 0.441 91 N N -0.208 118.494 118.700 0.004 0.000 2.498 91 N HA 0.459 5.199 4.740 0.000 0.000 0.287 91 N C -0.716 174.780 175.510 -0.024 0.000 1.097 91 N CA -0.168 52.873 53.050 -0.015 0.000 0.973 91 N CB 1.685 40.176 38.487 0.007 0.000 1.153 91 N HN 0.097 nan 8.380 nan 0.000 0.472 92 V N 2.075 121.953 119.914 -0.060 0.000 2.487 92 V HA 0.299 4.419 4.120 0.000 0.000 0.298 92 V C -0.073 175.978 176.094 -0.071 0.000 1.028 92 V CA -0.984 61.269 62.300 -0.080 0.000 0.860 92 V CB 1.727 33.459 31.823 -0.151 0.000 0.991 92 V HN 0.592 nan 8.190 nan 0.000 0.427 93 N N 4.252 122.931 118.700 -0.036 0.000 2.457 93 N HA 0.356 5.096 4.740 0.000 0.000 0.250 93 N C -1.365 174.120 175.510 -0.041 0.000 0.982 93 N CA -0.393 52.641 53.050 -0.027 0.000 0.941 93 N CB 1.627 40.122 38.487 0.014 0.000 1.120 93 N HN 0.556 nan 8.380 nan 0.000 0.505 94 L N 3.738 124.908 121.223 -0.088 0.000 2.301 94 L HA 0.434 4.774 4.340 0.000 0.000 0.278 94 L C 1.015 177.875 176.870 -0.017 0.000 1.022 94 L CA 0.084 54.852 54.840 -0.119 0.000 0.854 94 L CB 0.690 42.524 42.059 -0.374 0.000 1.226 94 L HN 0.763 nan 8.230 nan 0.000 0.429 95 G N 3.250 112.095 108.800 0.075 0.000 2.283 95 G HA2 -0.073 3.887 3.960 0.000 0.000 0.280 95 G HA3 -0.073 3.887 3.960 0.000 0.000 0.280 95 G C 1.002 175.955 174.900 0.089 0.000 1.029 95 G CA 0.649 45.824 45.100 0.124 0.000 0.840 95 G HN 1.838 nan 8.290 nan 0.000 0.505 96 G N -1.997 106.836 108.800 0.055 0.000 2.213 96 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 96 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 96 G C 0.402 175.319 174.900 0.027 0.000 0.991 96 G CA 0.264 45.391 45.100 0.044 0.000 0.629 96 G HN 1.342 nan 8.290 nan 0.000 0.517 97 L N 1.241 122.471 121.223 0.012 0.000 2.260 97 L HA 0.589 4.929 4.340 0.000 0.000 0.289 97 L C 0.281 177.130 176.870 -0.035 0.000 1.057 97 L CA -0.918 53.916 54.840 -0.009 0.000 0.811 97 L CB 1.337 43.383 42.059 -0.023 0.000 1.184 97 L HN 0.132 nan 8.230 nan 0.000 0.429 98 L N 6.152 127.362 121.223 -0.022 0.000 2.282 98 L HA 0.379 4.719 4.340 0.000 0.000 0.287 98 L C -0.056 176.789 176.870 -0.041 0.000 1.075 98 L CA 0.177 55.001 54.840 -0.027 0.000 0.839 98 L CB 0.311 42.364 42.059 -0.009 0.000 1.219 98 L HN 0.370 nan 8.230 nan 0.000 0.434 99 I N 5.447 125.977 120.570 -0.067 0.000 2.396 99 I HA 0.173 4.343 4.170 0.000 0.000 0.289 99 I C 0.302 176.382 176.117 -0.062 0.000 1.056 99 I CA -0.278 60.976 61.300 -0.077 0.000 1.365 99 I CB 0.292 38.221 38.000 -0.118 0.000 1.407 99 I HN 0.500 nan 8.210 nan 0.000 0.509 100 K N 4.531 124.902 120.400 -0.048 0.000 2.172 100 K HA 0.425 4.745 4.320 0.000 0.000 0.276 100 K C 0.780 177.350 176.600 -0.050 0.000 1.013 100 K CA -0.301 55.962 56.287 -0.040 0.000 0.913 100 K CB 1.432 33.916 32.500 -0.026 0.000 1.055 100 K HN 0.892 nan 8.250 nan 0.000 0.461 101 G N 2.081 110.851 108.800 -0.051 0.000 2.273 101 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 101 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 101 G C -0.061 174.789 174.900 -0.084 0.000 1.047 101 G CA 0.330 45.392 45.100 -0.064 0.000 0.869 101 G HN 0.557 nan 8.290 nan 0.000 0.502 102 Q N 0.531 120.271 119.800 -0.099 0.000 2.332 102 Q HA 0.528 4.868 4.340 0.000 0.000 0.263 102 Q C 0.591 176.505 176.000 -0.144 0.000 0.979 102 Q CA 0.341 56.068 55.803 -0.126 0.000 0.885 102 Q CB 0.509 29.156 28.738 -0.150 0.000 1.218 102 Q HN 0.217 nan 8.270 nan 0.000 0.405 103 T N 6.056 120.523 114.554 -0.146 0.000 2.752 103 T HA 0.401 4.751 4.350 0.000 0.000 0.295 103 T C 0.058 174.633 174.700 -0.209 0.000 0.923 103 T CA -0.167 61.838 62.100 -0.159 0.000 1.112 103 T CB -0.506 68.279 68.868 -0.137 0.000 0.884 103 T HN 0.565 nan 8.240 nan 0.000 0.525 104 I N 0.352 120.780 120.570 -0.236 0.000 2.693 104 I HA 0.689 4.859 4.170 0.000 0.000 0.303 104 I C -0.481 175.443 176.117 -0.321 0.000 1.025 104 I CA -1.175 59.941 61.300 -0.307 0.000 1.086 104 I CB 2.190 39.965 38.000 -0.376 0.000 1.268 104 I HN 0.390 nan 8.210 nan 0.000 0.440 105 E N 5.724 125.673 120.200 -0.419 0.000 2.114 105 E HA 0.481 4.831 4.350 0.000 0.000 0.266 105 E C -1.281 175.207 176.600 -0.186 0.000 0.896 105 E CA -0.614 55.433 56.400 -0.589 0.000 0.750 105 E CB 2.185 30.981 29.700 -1.507 0.000 1.121 105 E HN 0.496 nan 8.360 nan 0.000 0.413 106 L N 2.506 123.828 121.223 0.165 0.000 2.265 106 L HA 0.459 4.799 4.340 0.000 0.000 0.288 106 L C 0.424 177.626 176.870 0.553 0.000 1.058 106 L CA -0.812 54.207 54.840 0.297 0.000 0.809 106 L CB 0.882 43.082 42.059 0.234 0.000 1.179 106 L HN 0.539 nan 8.230 nan 0.000 0.429 107 A N 3.779 126.913 122.820 0.524 0.000 2.401 107 A HA 0.300 4.620 4.320 0.000 0.000 0.259 107 A C 0.735 178.400 177.584 0.134 0.000 1.103 107 A CA -0.184 52.059 52.037 0.343 0.000 0.789 107 A CB 0.439 19.628 19.000 0.315 0.000 1.035 107 A HN 0.905 nan 8.150 nan 0.000 0.491 108 K N 0.555 120.935 120.400 -0.034 0.000 2.391 108 K HA 0.158 4.478 4.320 0.000 0.000 0.197 108 K C -0.173 176.392 176.600 -0.058 0.000 1.087 108 K CA 0.303 56.570 56.287 -0.033 0.000 1.012 108 K CB 0.453 32.907 32.500 -0.075 0.000 0.925 108 K HN 0.604 nan 8.250 nan 0.000 0.547 109 R N 1.325 121.750 120.500 -0.124 0.000 2.566 109 R HA 0.226 4.566 4.340 0.000 0.000 0.271 109 R C -1.231 174.996 176.300 -0.122 0.000 1.071 109 R CA -0.470 55.570 56.100 -0.101 0.000 0.915 109 R CB 1.879 32.101 30.300 -0.131 0.000 1.228 109 R HN 0.216 nan 8.270 nan 0.000 0.449 110 E N 0.715 120.911 120.200 -0.008 0.000 2.408 110 E HA 0.738 5.088 4.350 0.000 0.000 0.275 110 E C -1.052 175.657 176.600 0.182 0.000 0.935 110 E CA -1.123 55.324 56.400 0.077 0.000 0.775 110 E CB 1.807 31.616 29.700 0.181 0.000 1.277 110 E HN 0.520 nan 8.360 nan 0.000 0.455 111 A N 1.106 124.116 122.820 0.316 0.000 2.425 111 A HA 0.477 4.797 4.320 0.000 0.000 0.242 111 A C 1.269 178.954 177.584 0.168 0.000 1.077 111 A CA 0.329 52.485 52.037 0.198 0.000 0.781 111 A CB 0.325 19.413 19.000 0.147 0.000 1.020 111 A HN 0.909 nan 8.150 nan 0.000 0.494 112 A N 1.199 124.066 122.820 0.078 0.000 1.978 112 A HA -0.119 4.201 4.320 0.000 0.000 0.220 112 A C 2.378 179.984 177.584 0.035 0.000 1.170 112 A CA 2.494 54.567 52.037 0.060 0.000 0.636 112 A CB -1.195 17.823 19.000 0.029 0.000 0.810 112 A HN 1.718 nan 8.150 nan 0.000 0.448 113 S N -1.103 114.569 115.700 -0.047 0.000 2.419 113 S HA -0.131 4.339 4.470 0.000 0.000 0.235 113 S C 1.694 176.221 174.600 -0.122 0.000 1.019 113 S CA 1.414 59.530 58.200 -0.140 0.000 0.982 113 S CB -0.778 62.252 63.200 -0.283 0.000 0.789 113 S HN 0.525 nan 8.310 nan 0.000 0.490 114 F N 1.757 121.766 119.950 0.098 0.000 2.270 114 F HA 0.314 4.841 4.527 0.000 0.000 0.295 114 F C 2.858 178.714 175.800 0.094 0.000 1.087 114 F CA 0.305 58.384 58.000 0.132 0.000 1.365 114 F CB -0.403 38.776 39.000 0.298 0.000 1.056 114 F HN 0.283 nan 8.300 nan 0.000 0.506 115 A N -0.851 122.134 122.820 0.274 0.000 2.019 115 A HA -0.132 4.188 4.320 0.000 0.000 0.219 115 A C 2.046 179.689 177.584 0.099 0.000 1.164 115 A CA 1.932 54.070 52.037 0.169 0.000 0.644 115 A CB -0.663 18.416 19.000 0.133 0.000 0.805 115 A HN 0.284 nan 8.150 nan 0.000 0.449 116 S N -0.785 114.960 115.700 0.075 0.000 2.540 116 S HA 0.311 4.781 4.470 0.000 0.000 0.218 116 S C 1.111 175.717 174.600 0.009 0.000 0.977 116 S CA 0.094 58.316 58.200 0.038 0.000 0.918 116 S CB 0.202 63.420 63.200 0.029 0.000 0.806 116 S HN 0.725 nan 8.310 nan 0.000 0.496 117 G N 2.643 111.447 108.800 0.006 0.000 2.621 117 G HA2 0.327 4.287 3.960 0.000 0.000 0.271 117 G HA3 0.327 4.287 3.960 0.000 0.000 0.271 117 G C -1.469 173.325 174.900 -0.177 0.000 1.236 117 G CA -0.852 44.196 45.100 -0.086 0.000 0.958 117 G HN 0.139 nan 8.290 nan 0.000 0.512 118 P HA 0.052 nan 4.420 nan 0.000 0.257 118 P C -0.106 176.908 177.300 -0.476 0.000 1.241 118 P CA 0.063 62.907 63.100 -0.427 0.000 0.816 118 P CB 0.169 31.435 31.700 -0.723 0.000 1.150 119 N N -0.525 117.959 118.700 -0.359 0.000 2.459 119 N HA 0.164 4.904 4.740 0.000 0.000 0.288 119 N C 0.154 175.538 175.510 -0.210 0.000 1.186 119 N CA -0.615 52.221 53.050 -0.358 0.000 0.917 119 N CB 0.517 38.851 38.487 -0.255 0.000 1.219 119 N HN -0.344 nan 8.380 nan 0.000 0.525 120 D N -1.324 118.962 120.400 -0.189 0.000 2.349 120 D HA 0.261 4.901 4.640 0.000 0.000 0.214 120 D C 0.421 176.559 176.300 -0.271 0.000 1.063 120 D CA 0.408 54.351 54.000 -0.094 0.000 0.847 120 D CB 0.372 41.231 40.800 0.098 0.000 0.933 120 D HN 0.722 nan 8.370 nan 0.000 0.513 121 G N -0.150 108.350 108.800 -0.500 0.000 2.333 121 G HA2 0.343 4.303 3.960 0.000 0.000 0.288 121 G HA3 0.343 4.303 3.960 0.000 0.000 0.288 121 G C -2.170 172.194 174.900 -0.894 0.000 1.286 121 G CA -0.855 43.594 45.100 -1.085 0.000 0.865 121 G HN 0.001 nan 8.290 nan 0.000 0.506 122 L N 0.062 120.608 121.223 -1.129 0.000 2.370 122 L HA 0.762 5.102 4.340 0.000 0.000 0.266 122 L C -0.587 176.017 176.870 -0.443 0.000 1.002 122 L CA -0.883 53.597 54.840 -0.601 0.000 0.818 122 L CB 1.996 43.787 42.059 -0.446 0.000 1.325 122 L HN 0.573 nan 8.230 nan 0.000 0.418 123 L N 2.270 123.305 121.223 -0.313 0.000 2.316 123 L HA 0.650 4.990 4.340 0.000 0.000 0.280 123 L C -0.068 176.630 176.870 -0.286 0.000 1.006 123 L CA -0.165 54.439 54.840 -0.392 0.000 0.836 123 L CB 0.865 42.515 42.059 -0.681 0.000 1.221 123 L HN 0.663 nan 8.230 nan 0.000 0.418 124 G N 5.341 114.029 108.800 -0.187 0.000 2.355 124 G HA2 0.460 4.420 3.960 0.000 0.000 0.276 124 G HA3 0.460 4.420 3.960 0.000 0.000 0.276 124 G C 0.249 175.085 174.900 -0.107 0.000 1.198 124 G CA -0.367 44.693 45.100 -0.067 0.000 0.876 124 G HN 0.735 nan 8.290 nan 0.000 0.478 125 L N 3.056 124.255 121.223 -0.040 0.000 3.014 125 L HA 0.275 4.615 4.340 0.000 0.000 0.263 125 L C 1.633 178.635 176.870 0.220 0.000 1.207 125 L CA -0.386 54.432 54.840 -0.036 0.000 1.017 125 L CB 0.314 42.251 42.059 -0.204 0.000 1.360 125 L HN 0.627 nan 8.230 nan 0.000 0.560 126 G N -0.449 108.477 108.800 0.210 0.000 2.535 126 G HA2 0.323 4.283 3.960 0.000 0.000 0.282 126 G HA3 0.323 4.283 3.960 0.000 0.000 0.282 126 G C -0.562 174.306 174.900 -0.055 0.000 1.350 126 G CA -0.408 44.841 45.100 0.248 0.000 1.039 126 G HN -0.104 nan 8.290 nan 0.000 0.509 127 F N -0.312 119.600 119.950 -0.063 0.000 2.371 127 F HA 0.212 4.739 4.527 0.000 0.000 0.329 127 F C 1.633 177.380 175.800 -0.089 0.000 1.107 127 F CA -0.360 57.567 58.000 -0.122 0.000 1.137 127 F CB 1.262 40.117 39.000 -0.242 0.000 1.214 127 F HN 0.542 nan 8.300 nan 0.000 0.536 128 D N -1.977 118.477 120.400 0.089 0.000 2.392 128 D HA -0.141 4.500 4.640 0.000 0.000 0.228 128 D C 1.567 177.866 176.300 -0.002 0.000 1.003 128 D CA 1.086 55.098 54.000 0.021 0.000 0.917 128 D CB -1.136 39.667 40.800 0.006 0.000 0.890 128 D HN 0.581 nan 8.370 nan 0.000 0.532 129 T N -1.255 113.297 114.554 -0.003 0.000 3.072 129 T HA -0.054 4.296 4.350 0.000 0.000 0.266 129 T C 1.644 176.286 174.700 -0.097 0.000 1.127 129 T CA 0.566 62.627 62.100 -0.065 0.000 1.107 129 T CB -0.707 68.093 68.868 -0.113 0.000 0.910 129 T HN 0.567 nan 8.240 nan 0.000 0.513 130 I N 0.229 120.747 120.570 -0.087 0.000 3.856 130 I HA 0.343 4.513 4.170 0.000 0.000 0.330 130 I C 0.190 176.277 176.117 -0.050 0.000 1.546 130 I CA -0.981 60.255 61.300 -0.108 0.000 1.132 130 I CB -0.315 37.570 38.000 -0.192 0.000 1.157 130 I HN -0.015 nan 8.210 nan 0.000 0.440 131 T N -1.128 113.404 114.554 -0.037 0.000 2.930 131 T HA 0.092 4.442 4.350 0.000 0.000 0.306 131 T C 1.548 176.233 174.700 -0.025 0.000 1.045 131 T CA 0.316 62.398 62.100 -0.029 0.000 1.134 131 T CB 1.210 70.054 68.868 -0.040 0.000 0.961 131 T HN 0.453 nan 8.240 nan 0.000 0.545 132 T N -0.286 114.262 114.554 -0.010 0.000 2.962 132 T HA 0.025 4.375 4.350 0.000 0.000 0.270 132 T C 0.652 175.361 174.700 0.016 0.000 1.088 132 T CA 0.258 62.365 62.100 0.011 0.000 1.127 132 T CB -0.187 68.714 68.868 0.056 0.000 0.883 132 T HN 0.487 nan 8.240 nan 0.000 0.493 133 V N 1.935 121.852 119.914 0.004 0.000 2.384 133 V HA 0.433 4.553 4.120 0.000 0.000 0.287 133 V C 0.282 176.366 176.094 -0.017 0.000 1.020 133 V CA -1.352 60.950 62.300 0.004 0.000 0.850 133 V CB 1.381 33.211 31.823 0.011 0.000 0.987 133 V HN 0.357 nan 8.190 nan 0.000 0.436 134 R N 2.976 123.466 120.500 -0.016 0.000 2.570 134 R HA 0.412 4.752 4.340 0.000 0.000 0.277 134 R C 1.274 177.558 176.300 -0.026 0.000 1.039 134 R CA 1.344 57.430 56.100 -0.024 0.000 1.065 134 R CB 0.312 30.598 30.300 -0.022 0.000 0.964 134 R HN 1.123 nan 8.270 nan 0.000 0.428 135 G N 2.139 110.921 108.800 -0.030 0.000 2.194 135 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 135 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 135 G C -0.170 174.706 174.900 -0.039 0.000 0.987 135 G CA 0.000 45.082 45.100 -0.031 0.000 0.635 135 G HN 0.532 nan 8.290 nan 0.000 0.520 136 V N 2.672 122.559 119.914 -0.045 0.000 2.470 136 V HA 0.395 4.515 4.120 0.000 0.000 0.276 136 V C 0.414 176.472 176.094 -0.060 0.000 1.040 136 V CA -0.410 61.854 62.300 -0.060 0.000 1.008 136 V CB 1.441 33.220 31.823 -0.074 0.000 0.990 136 V HN 0.195 nan 8.190 nan 0.000 0.477 137 K N 3.671 124.032 120.400 -0.065 0.000 2.227 137 K HA 0.345 4.665 4.320 0.000 0.000 0.280 137 K C 0.545 177.096 176.600 -0.081 0.000 1.041 137 K CA -0.186 56.065 56.287 -0.060 0.000 0.905 137 K CB 1.435 33.903 32.500 -0.054 0.000 1.068 137 K HN 0.898 nan 8.250 nan 0.000 0.470 138 T N -0.026 114.483 114.554 -0.076 0.000 2.813 138 T HA 0.149 4.499 4.350 0.000 0.000 0.297 138 T C -1.682 172.944 174.700 -0.123 0.000 1.036 138 T CA -1.379 60.660 62.100 -0.102 0.000 1.044 138 T CB 0.647 69.464 68.868 -0.086 0.000 0.993 138 T HN 0.156 nan 8.240 nan 0.000 0.535 139 P HA -0.087 nan 4.420 nan 0.000 0.215 139 P C 1.939 179.137 177.300 -0.170 0.000 1.153 139 P CA 1.042 64.013 63.100 -0.214 0.000 0.853 139 P CB -0.037 31.470 31.700 -0.322 0.000 0.788 140 M N -0.822 118.700 119.600 -0.131 0.000 2.159 140 M HA -0.146 4.334 4.480 0.000 0.000 0.263 140 M C 1.415 177.714 176.300 -0.001 0.000 1.063 140 M CA 1.739 57.020 55.300 -0.031 0.000 1.110 140 M CB -1.599 31.028 32.600 0.045 0.000 1.374 140 M HN -0.068 nan 8.290 nan 0.000 0.411 141 D N 0.435 120.822 120.400 -0.022 0.000 2.104 141 D HA -0.150 4.490 4.640 0.000 0.000 0.194 141 D C 1.703 177.994 176.300 -0.016 0.000 0.994 141 D CA 1.120 55.115 54.000 -0.008 0.000 0.830 141 D CB -0.368 40.419 40.800 -0.022 0.000 0.959 141 D HN 0.320 nan 8.370 nan 0.000 0.452 142 N N 0.142 118.814 118.700 -0.045 0.000 2.270 142 N HA -0.034 4.706 4.740 0.000 0.000 0.181 142 N C 2.075 177.562 175.510 -0.039 0.000 1.016 142 N CA 0.194 53.215 53.050 -0.048 0.000 0.870 142 N CB -0.162 38.279 38.487 -0.075 0.000 0.979 142 N HN 0.251 nan 8.380 nan 0.000 0.431 143 L N 0.677 121.874 121.223 -0.044 0.000 2.083 143 L HA -0.091 4.249 4.340 0.000 0.000 0.209 143 L C 2.105 178.988 176.870 0.021 0.000 1.083 143 L CA 0.899 55.726 54.840 -0.022 0.000 0.752 143 L CB -0.287 41.760 42.059 -0.020 0.000 0.899 143 L HN 0.095 nan 8.230 nan 0.000 0.433 144 I N -0.631 119.960 120.570 0.036 0.000 2.193 144 I HA -0.257 3.913 4.170 0.000 0.000 0.240 144 I C 2.774 178.911 176.117 0.033 0.000 1.084 144 I CA 1.532 62.864 61.300 0.052 0.000 1.365 144 I CB -0.351 37.689 38.000 0.066 0.000 1.064 144 I HN 0.302 nan 8.210 nan 0.000 0.410 145 S N 0.199 115.910 115.700 0.018 0.000 2.423 145 S HA -0.200 4.270 4.470 0.000 0.000 0.231 145 S C 1.797 176.401 174.600 0.006 0.000 1.014 145 S CA 0.895 59.102 58.200 0.011 0.000 0.965 145 S CB -0.414 62.786 63.200 0.001 0.000 0.785 145 S HN 0.505 nan 8.310 nan 0.000 0.495 146 Q N 0.492 120.293 119.800 0.001 0.000 2.360 146 Q HA 0.297 4.637 4.340 0.000 0.000 0.202 146 Q C 1.134 177.139 176.000 0.008 0.000 0.915 146 Q CA 0.200 56.002 55.803 -0.001 0.000 0.943 146 Q CB 0.085 28.815 28.738 -0.013 0.000 1.064 146 Q HN 0.797 nan 8.270 nan 0.000 0.511 147 G N 1.038 109.849 108.800 0.018 0.000 2.160 147 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 147 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 147 G C 0.574 175.493 174.900 0.032 0.000 1.008 147 G CA 0.250 45.367 45.100 0.028 0.000 0.724 147 G HN 0.387 nan 8.290 nan 0.000 0.514 148 L N -0.316 120.925 121.223 0.029 0.000 2.395 148 L HA 0.281 4.621 4.340 0.000 0.000 0.218 148 L C 1.615 178.523 176.870 0.062 0.000 1.130 148 L CA 1.080 55.940 54.840 0.033 0.000 0.826 148 L CB -0.225 41.840 42.059 0.010 0.000 0.941 148 L HN 0.639 nan 8.230 nan 0.000 0.451 149 I N -4.993 115.624 120.570 0.078 0.000 2.647 149 I HA 0.308 4.478 4.170 0.000 0.000 0.295 149 I C 0.917 177.091 176.117 0.096 0.000 1.078 149 I CA -0.590 60.776 61.300 0.110 0.000 1.048 149 I CB 2.059 40.156 38.000 0.162 0.000 1.239 149 I HN -0.148 nan 8.210 nan 0.000 0.421 150 S N 3.968 119.724 115.700 0.092 0.000 2.458 150 S HA 0.250 4.720 4.470 0.000 0.000 0.223 150 S C 0.820 175.475 174.600 0.092 0.000 1.019 150 S CA -0.060 58.187 58.200 0.079 0.000 0.937 150 S CB -0.088 63.151 63.200 0.065 0.000 0.788 150 S HN 0.774 nan 8.310 nan 0.000 0.511 151 R N 2.033 122.603 120.500 0.116 0.000 2.534 151 R HA 0.410 4.750 4.340 0.000 0.000 0.301 151 R C -2.868 173.532 176.300 0.166 0.000 0.961 151 R CA -2.209 53.970 56.100 0.131 0.000 0.871 151 R CB 1.574 31.956 30.300 0.137 0.000 1.170 151 R HN 0.113 nan 8.270 nan 0.000 0.446 152 P HA 0.047 nan 4.420 nan 0.000 0.225 152 P C -0.735 176.722 177.300 0.261 0.000 1.768 152 P CA 0.384 63.610 63.100 0.210 0.000 0.943 152 P CB -0.411 31.399 31.700 0.183 0.000 1.936 153 I N -1.654 119.079 120.570 0.271 0.000 3.074 153 I HA 0.797 4.967 4.170 0.000 0.000 0.310 153 I C -1.445 174.871 176.117 0.333 0.000 1.153 153 I CA -1.943 59.498 61.300 0.236 0.000 0.993 153 I CB 2.449 40.539 38.000 0.151 0.000 1.237 153 I HN -0.148 nan 8.210 nan 0.000 0.443 154 F N 0.650 120.640 119.950 0.066 0.000 2.588 154 F HA 0.859 5.386 4.527 0.000 0.000 0.314 154 F C -0.288 175.457 175.800 -0.091 0.000 1.134 154 F CA -0.945 56.995 58.000 -0.101 0.000 0.961 154 F CB 0.979 39.745 39.000 -0.390 0.000 1.239 154 F HN 0.672 nan 8.300 nan 0.000 0.448 155 G N 1.846 110.669 108.800 0.038 0.000 2.356 155 G HA2 0.574 4.534 3.960 0.000 0.000 0.298 155 G HA3 0.574 4.534 3.960 0.000 0.000 0.298 155 G C -1.593 173.114 174.900 -0.321 0.000 1.145 155 G CA -0.921 44.147 45.100 -0.054 0.000 0.850 155 G HN 0.702 nan 8.290 nan 0.000 0.487 156 V N 2.496 121.960 119.914 -0.749 0.000 2.483 156 V HA 0.364 4.484 4.120 0.000 0.000 0.297 156 V C -1.203 174.396 176.094 -0.824 0.000 1.027 156 V CA -0.804 60.986 62.300 -0.850 0.000 0.855 156 V CB 1.280 32.638 31.823 -0.775 0.000 0.995 156 V HN 0.753 nan 8.190 nan 0.000 0.424 157 Y N 5.962 125.943 120.300 -0.532 0.000 2.331 157 Y HA 0.750 5.300 4.550 0.000 0.000 0.334 157 Y C -1.093 174.666 175.900 -0.236 0.000 0.960 157 Y CA -0.869 57.102 58.100 -0.216 0.000 1.130 157 Y CB 1.461 40.003 38.460 0.137 0.000 1.164 157 Y HN 0.532 nan 8.280 nan 0.000 0.458 158 L N 7.245 127.936 121.223 -0.887 0.000 2.319 158 L HA 0.587 4.927 4.340 0.000 0.000 0.281 158 L C 0.617 176.926 176.870 -0.935 0.000 1.005 158 L CA -0.899 53.351 54.840 -0.983 0.000 0.828 158 L CB 1.524 42.978 42.059 -1.007 0.000 1.227 158 L HN 0.894 nan 8.230 nan 0.000 0.415 159 G N 2.648 111.026 108.800 -0.704 0.000 2.616 159 G HA2 0.372 4.332 3.960 0.000 0.000 0.268 159 G HA3 0.372 4.332 3.960 0.000 0.000 0.268 159 G C -0.570 174.340 174.900 0.016 0.000 1.213 159 G CA -0.530 44.376 45.100 -0.324 0.000 0.926 159 G HN 0.512 nan 8.290 nan 0.000 0.523 160 K N 0.143 120.573 120.400 0.050 0.000 2.206 160 K HA 0.452 4.772 4.320 0.000 0.000 0.264 160 K C 1.033 177.662 176.600 0.048 0.000 0.967 160 K CA -0.364 55.966 56.287 0.071 0.000 0.844 160 K CB 2.032 34.568 32.500 0.059 0.000 1.099 160 K HN 0.400 nan 8.250 nan 0.000 0.441 161 A N 3.458 126.292 122.820 0.023 0.000 1.978 161 A HA -0.228 4.092 4.320 0.000 0.000 0.220 161 A C 1.909 179.488 177.584 -0.008 0.000 1.170 161 A CA 1.790 53.816 52.037 -0.018 0.000 0.636 161 A CB -0.455 18.511 19.000 -0.057 0.000 0.810 161 A HN 0.868 nan 8.150 nan 0.000 0.448 162 K N -0.636 119.767 120.400 0.005 0.000 2.365 162 K HA -0.016 4.304 4.320 0.000 0.000 0.199 162 K C 0.678 177.288 176.600 0.016 0.000 1.045 162 K CA 1.577 57.867 56.287 0.005 0.000 0.962 162 K CB -0.327 32.179 32.500 0.009 0.000 0.759 162 K HN 0.565 nan 8.250 nan 0.000 0.469 163 N N -0.196 118.523 118.700 0.032 0.000 2.238 163 N HA 0.134 4.874 4.740 0.000 0.000 0.222 163 N C -0.020 175.519 175.510 0.048 0.000 1.133 163 N CA 0.112 53.188 53.050 0.044 0.000 0.854 163 N CB 1.275 39.802 38.487 0.068 0.000 1.041 163 N HN 0.455 nan 8.380 nan 0.000 0.510 164 G N 0.278 109.097 108.800 0.032 0.000 2.201 164 G HA2 -0.158 3.802 3.960 0.000 0.000 0.212 164 G HA3 -0.158 3.802 3.960 0.000 0.000 0.212 164 G C 0.649 175.567 174.900 0.031 0.000 0.994 164 G CA -0.180 44.938 45.100 0.030 0.000 0.644 164 G HN 0.663 nan 8.290 nan 0.000 0.508 165 G N -0.223 108.599 108.800 0.037 0.000 2.547 165 G HA2 0.385 4.345 3.960 0.000 0.000 0.271 165 G HA3 0.385 4.345 3.960 0.000 0.000 0.271 165 G C 1.389 176.329 174.900 0.067 0.000 1.209 165 G CA 1.846 46.966 45.100 0.033 0.000 0.959 165 G HN 2.776 nan 8.290 nan 0.000 0.563 166 G N -1.999 106.832 108.800 0.052 0.000 2.693 166 G HA2 0.517 4.477 3.960 0.000 0.000 0.226 166 G HA3 0.517 4.477 3.960 0.000 0.000 0.226 166 G C 1.088 176.038 174.900 0.083 0.000 1.354 166 G CA 0.792 45.938 45.100 0.076 0.000 0.873 166 G HN 3.207 nan 8.290 nan 0.000 0.562 167 G N -1.558 107.294 108.800 0.087 0.000 2.336 167 G HA2 0.679 4.639 3.960 0.000 0.000 0.300 167 G HA3 0.679 4.639 3.960 0.000 0.000 0.300 167 G C -1.198 173.803 174.900 0.168 0.000 1.375 167 G CA 0.740 45.825 45.100 -0.025 0.000 0.885 167 G HN 1.636 nan 8.290 nan 0.000 0.599 168 E N -0.892 119.428 120.200 0.200 0.000 2.388 168 E HA 0.520 4.870 4.350 0.000 0.000 0.289 168 E C -1.994 174.725 176.600 0.198 0.000 0.944 168 E CA -0.685 55.859 56.400 0.239 0.000 0.792 168 E CB 1.687 31.549 29.700 0.270 0.000 1.239 168 E HN 0.476 nan 8.360 nan 0.000 0.412 169 Y N 3.076 123.400 120.300 0.039 0.000 2.377 169 Y HA 0.541 5.091 4.550 0.000 0.000 0.339 169 Y C -0.077 175.821 175.900 -0.004 0.000 1.011 169 Y CA -0.591 57.495 58.100 -0.022 0.000 1.093 169 Y CB 1.484 39.932 38.460 -0.019 0.000 1.201 169 Y HN 0.400 nan 8.280 nan 0.000 0.455 170 I N 4.760 125.362 120.570 0.053 0.000 2.439 170 I HA 0.249 4.419 4.170 0.000 0.000 0.283 170 I C -1.280 174.850 176.117 0.022 0.000 1.023 170 I CA -0.583 60.786 61.300 0.116 0.000 1.100 170 I CB 0.881 38.989 38.000 0.179 0.000 1.238 170 I HN 0.390 nan 8.210 nan 0.000 0.445 171 F N 4.397 124.505 119.950 0.262 0.000 2.424 171 F HA 0.477 5.004 4.527 0.000 0.000 0.356 171 F C 1.355 177.273 175.800 0.196 0.000 1.110 171 F CA 0.073 58.218 58.000 0.241 0.000 1.161 171 F CB 1.211 40.298 39.000 0.144 0.000 1.115 171 F HN 0.729 nan 8.300 nan 0.000 0.507 172 G N 1.658 110.655 108.800 0.329 0.000 2.159 172 G HA2 0.123 4.083 3.960 0.000 0.000 0.227 172 G HA3 0.123 4.083 3.960 0.000 0.000 0.227 172 G C 0.126 175.137 174.900 0.186 0.000 0.986 172 G CA -0.333 44.911 45.100 0.239 0.000 0.651 172 G HN 1.364 nan 8.290 nan 0.000 0.523 173 G N -1.248 107.673 108.800 0.202 0.000 2.428 173 G HA2 0.840 4.800 3.960 0.000 0.000 0.304 173 G HA3 0.840 4.800 3.960 0.000 0.000 0.304 173 G C -1.050 174.014 174.900 0.273 0.000 1.303 173 G CA 0.108 45.301 45.100 0.155 0.000 0.825 173 G HN 1.652 nan 8.290 nan 0.000 0.484 174 Y N -1.514 118.874 120.300 0.145 0.000 2.655 174 Y HA 0.795 5.345 4.550 -0.000 0.000 0.336 174 Y C -1.704 174.286 175.900 0.150 0.000 1.154 174 Y CA -1.547 56.684 58.100 0.218 0.000 1.055 174 Y CB 2.059 40.694 38.460 0.292 0.000 1.295 174 Y HN 0.503 nan 8.280 nan 0.000 0.465 175 D N 0.658 121.253 120.400 0.325 0.000 2.453 175 D HA 0.229 4.869 4.640 0.000 0.000 0.238 175 D C 0.368 176.584 176.300 -0.140 0.000 1.088 175 D CA -0.269 53.759 54.000 0.047 0.000 0.854 175 D CB 1.647 42.468 40.800 0.037 0.000 1.076 175 D HN 0.700 nan 8.370 nan 0.000 0.533 176 S N 1.355 116.914 115.700 -0.235 0.000 2.603 176 S HA -0.134 4.336 4.470 0.000 0.000 0.229 176 S C 1.602 175.704 174.600 -0.830 0.000 0.972 176 S CA 0.971 58.680 58.200 -0.818 0.000 0.935 176 S CB -0.561 62.327 63.200 -0.520 0.000 0.769 176 S HN 0.527 nan 8.310 nan 0.000 0.536 177 T N -1.033 113.235 114.554 -0.476 0.000 3.067 177 T HA 0.200 4.550 4.350 0.000 0.000 0.261 177 T C 1.493 175.957 174.700 -0.393 0.000 1.110 177 T CA 0.134 62.011 62.100 -0.371 0.000 1.113 177 T CB -0.166 68.558 68.868 -0.240 0.000 0.917 177 T HN 0.176 nan 8.240 nan 0.000 0.499 178 K N 1.004 121.128 120.400 -0.460 0.000 2.400 178 K HA 0.269 4.589 4.320 0.000 0.000 0.194 178 K C 0.212 176.708 176.600 -0.172 0.000 1.033 178 K CA 0.086 56.142 56.287 -0.385 0.000 1.021 178 K CB -0.129 32.169 32.500 -0.336 0.000 0.808 178 K HN 0.718 nan 8.250 nan 0.000 0.505 179 F N -0.084 119.690 119.950 -0.295 0.000 2.629 179 F HA 0.531 5.058 4.527 -0.000 0.000 0.316 179 F C -0.867 174.868 175.800 -0.109 0.000 1.081 179 F CA -1.653 56.249 58.000 -0.164 0.000 0.954 179 F CB 1.083 39.971 39.000 -0.186 0.000 1.337 179 F HN -0.282 nan 8.300 nan 0.000 0.474 180 K N 1.204 121.716 120.400 0.187 0.000 2.259 180 K HA 0.834 5.154 4.320 0.000 0.000 0.249 180 K C 0.054 176.762 176.600 0.181 0.000 0.942 180 K CA -0.548 55.788 56.287 0.083 0.000 0.816 180 K CB 1.674 34.195 32.500 0.035 0.000 1.155 180 K HN 1.566 nan 8.250 nan 0.000 0.428 181 G N 1.298 110.163 108.800 0.108 0.000 2.642 181 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 181 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 181 G C -0.838 174.179 174.900 0.194 0.000 1.338 181 G CA -0.399 44.769 45.100 0.113 0.000 0.883 181 G HN 0.663 nan 8.290 nan 0.000 0.570 182 S N -0.375 115.404 115.700 0.132 0.000 2.585 182 S HA 0.640 5.110 4.470 0.000 0.000 0.277 182 S C 0.699 175.344 174.600 0.074 0.000 1.241 182 S CA -0.574 57.702 58.200 0.126 0.000 1.041 182 S CB 1.267 64.509 63.200 0.071 0.000 0.987 182 S HN 0.637 nan 8.310 nan 0.000 0.512 183 L N 2.048 123.270 121.223 -0.002 0.000 2.417 183 L HA 0.304 4.644 4.340 0.000 0.000 0.268 183 L C 0.382 177.227 176.870 -0.042 0.000 1.158 183 L CA -0.093 54.659 54.840 -0.147 0.000 0.819 183 L CB 0.573 42.442 42.059 -0.317 0.000 1.112 183 L HN 0.544 nan 8.230 nan 0.000 0.458 184 T N 0.831 115.386 114.554 0.002 0.000 2.779 184 T HA 0.260 4.610 4.350 0.000 0.000 0.280 184 T C -0.034 174.653 174.700 -0.022 0.000 0.987 184 T CA -0.506 61.630 62.100 0.061 0.000 0.966 184 T CB 1.259 70.283 68.868 0.261 0.000 0.933 184 T HN 0.492 nan 8.240 nan 0.000 0.442 185 T N 3.253 117.792 114.554 -0.025 0.000 2.832 185 T HA 0.470 4.820 4.350 0.000 0.000 0.296 185 T C -0.140 174.538 174.700 -0.038 0.000 0.968 185 T CA -0.404 61.664 62.100 -0.052 0.000 1.107 185 T CB 0.536 69.385 68.868 -0.032 0.000 0.916 185 T HN 0.327 nan 8.240 nan 0.000 0.517 186 V N 6.982 126.855 119.914 -0.067 0.000 2.483 186 V HA 0.393 4.513 4.120 0.000 0.000 0.297 186 V C -2.147 173.925 176.094 -0.037 0.000 1.027 186 V CA -2.151 60.114 62.300 -0.057 0.000 0.855 186 V CB 1.866 33.629 31.823 -0.100 0.000 0.995 186 V HN 0.724 nan 8.190 nan 0.000 0.424 187 P HA 0.261 nan 4.420 nan 0.000 0.271 187 P C -0.982 176.322 177.300 0.006 0.000 1.218 187 P CA -0.061 63.036 63.100 -0.006 0.000 0.780 187 P CB 1.263 32.954 31.700 -0.016 0.000 0.901 188 I N 2.432 123.021 120.570 0.032 0.000 2.441 188 I HA 0.221 4.391 4.170 0.000 0.000 0.295 188 I C 0.277 176.367 176.117 -0.046 0.000 0.994 188 I CA -0.398 60.932 61.300 0.051 0.000 1.144 188 I CB 1.504 39.617 38.000 0.188 0.000 1.314 188 I HN 0.324 nan 8.210 nan 0.000 0.445 189 D N 5.605 125.967 120.400 -0.062 0.000 2.427 189 D HA 0.138 4.778 4.640 0.000 0.000 0.226 189 D C 0.388 176.562 176.300 -0.211 0.000 1.076 189 D CA -0.269 53.656 54.000 -0.125 0.000 0.849 189 D CB 0.555 41.305 40.800 -0.083 0.000 1.052 189 D HN 0.459 nan 8.370 nan 0.000 0.515 190 N N 1.867 120.327 118.700 -0.399 0.000 2.279 190 N HA -0.077 4.663 4.740 0.000 0.000 0.226 190 N C 0.885 176.095 175.510 -0.501 0.000 1.126 190 N CA -0.179 52.465 53.050 -0.677 0.000 0.846 190 N CB -0.007 37.554 38.487 -1.544 0.000 1.050 190 N HN 0.209 nan 8.380 nan 0.000 0.502 191 S N 0.808 116.319 115.700 -0.315 0.000 2.419 191 S HA -0.094 4.376 4.470 0.000 0.000 0.235 191 S C 1.531 175.971 174.600 -0.266 0.000 1.019 191 S CA 0.511 58.560 58.200 -0.251 0.000 0.982 191 S CB -0.262 62.834 63.200 -0.174 0.000 0.789 191 S HN 0.359 nan 8.310 nan 0.000 0.490 192 R N 0.447 120.769 120.500 -0.295 0.000 2.468 192 R HA 0.330 4.670 4.340 0.000 0.000 0.280 192 R C 1.349 177.270 176.300 -0.631 0.000 0.963 192 R CA 0.362 56.214 56.100 -0.414 0.000 1.083 192 R CB 0.292 30.364 30.300 -0.379 0.000 1.200 192 R HN 0.576 nan 8.270 nan 0.000 0.541 193 G N 0.221 108.741 108.800 -0.466 0.000 2.176 193 G HA2 -0.206 3.754 3.960 0.000 0.000 0.253 193 G HA3 -0.206 3.754 3.960 0.000 0.000 0.253 193 G C -0.160 174.648 174.900 -0.153 0.000 0.979 193 G CA -0.168 44.706 45.100 -0.376 0.000 0.641 193 G HN 0.156 nan 8.290 nan 0.000 0.530 194 W N -0.972 120.324 121.300 -0.007 0.000 2.703 194 W HA 0.707 5.367 4.660 -0.000 0.000 0.359 194 W C -0.393 176.193 176.519 0.111 0.000 1.168 194 W CA -2.082 55.338 57.345 0.126 0.000 1.177 194 W CB 0.366 29.884 29.460 0.097 0.000 1.434 194 W HN 0.061 nan 8.180 nan 0.000 0.618 195 W N 1.675 123.319 121.300 0.573 0.000 2.072 195 W HA 0.448 5.108 4.660 -0.000 0.000 0.413 195 W C 0.799 177.459 176.519 0.236 0.000 0.865 195 W CA -0.234 57.382 57.345 0.451 0.000 1.579 195 W CB -0.016 29.744 29.460 0.499 0.000 1.720 195 W HN 0.181 nan 8.180 nan 0.000 0.301 196 G N 3.280 112.244 108.800 0.272 0.000 2.372 196 G HA2 0.619 4.579 3.960 0.000 0.000 0.283 196 G HA3 0.619 4.579 3.960 0.000 0.000 0.283 196 G C -0.497 174.445 174.900 0.070 0.000 1.177 196 G CA -0.577 44.607 45.100 0.139 0.000 0.842 196 G HN 0.476 nan 8.290 nan 0.000 0.503 197 I N -1.414 119.164 120.570 0.012 0.000 3.239 197 I HA 0.796 4.966 4.170 0.000 0.000 0.314 197 I C -0.571 175.470 176.117 -0.127 0.000 1.126 197 I CA -1.025 60.240 61.300 -0.058 0.000 0.973 197 I CB 2.477 40.419 38.000 -0.096 0.000 1.252 197 I HN 0.268 nan 8.210 nan 0.000 0.463 198 T N 2.239 116.694 114.554 -0.165 0.000 2.792 198 T HA 0.530 4.880 4.350 0.000 0.000 0.280 198 T C -0.571 173.924 174.700 -0.342 0.000 0.990 198 T CA -0.390 61.569 62.100 -0.236 0.000 0.960 198 T CB 1.712 70.490 68.868 -0.150 0.000 0.939 198 T HN 0.398 nan 8.240 nan 0.000 0.439 199 V N 4.052 123.592 119.914 -0.622 0.000 2.370 199 V HA 0.185 4.305 4.120 0.000 0.000 0.279 199 V C 0.753 176.551 176.094 -0.493 0.000 1.029 199 V CA -0.486 61.388 62.300 -0.709 0.000 0.870 199 V CB 1.424 32.378 31.823 -1.448 0.000 0.984 199 V HN 0.848 nan 8.190 nan 0.000 0.451 200 D N 3.766 124.023 120.400 -0.238 0.000 2.117 200 D HA -0.052 4.588 4.640 0.000 0.000 0.197 200 D C 0.978 177.236 176.300 -0.069 0.000 0.987 200 D CA 1.341 55.270 54.000 -0.118 0.000 0.829 200 D CB 0.229 40.999 40.800 -0.050 0.000 0.961 200 D HN 0.776 nan 8.370 nan 0.000 0.460 201 R N -1.815 118.656 120.500 -0.049 0.000 2.765 201 R HA 0.683 5.023 4.340 0.000 0.000 0.277 201 R C -1.941 174.429 176.300 0.116 0.000 1.028 201 R CA -0.992 55.137 56.100 0.048 0.000 0.860 201 R CB 0.984 31.314 30.300 0.050 0.000 1.270 201 R HN -0.106 nan 8.270 nan 0.000 0.484 202 A N 0.689 123.614 122.820 0.176 0.000 2.374 202 A HA 0.777 5.097 4.320 0.000 0.000 0.305 202 A C -0.755 176.929 177.584 0.167 0.000 1.053 202 A CA -0.390 51.816 52.037 0.282 0.000 0.726 202 A CB 1.918 21.131 19.000 0.354 0.000 1.229 202 A HN 0.897 nan 8.150 nan 0.000 0.431 203 T N -1.488 113.163 114.554 0.162 0.000 2.906 203 T HA 0.716 5.066 4.350 0.000 0.000 0.295 203 T C -1.097 173.628 174.700 0.041 0.000 1.061 203 T CA -0.709 61.432 62.100 0.069 0.000 1.000 203 T CB 1.556 70.458 68.868 0.057 0.000 1.103 203 T HN 0.878 nan 8.240 nan 0.000 0.486 204 V N 2.494 122.388 119.914 -0.033 0.000 2.419 204 V HA 0.701 4.821 4.120 0.000 0.000 0.287 204 V C 1.154 177.211 176.094 -0.062 0.000 1.017 204 V CA 0.414 62.666 62.300 -0.081 0.000 0.844 204 V CB 0.303 31.949 31.823 -0.296 0.000 1.011 204 V HN 1.628 nan 8.190 nan 0.000 0.429 205 G N 5.184 113.978 108.800 -0.009 0.000 2.556 205 G HA2 -0.328 3.632 3.960 0.000 0.000 0.283 205 G HA3 -0.328 3.632 3.960 0.000 0.000 0.283 205 G C 0.941 175.839 174.900 -0.004 0.000 1.177 205 G CA 0.872 45.971 45.100 -0.002 0.000 0.978 205 G HN 1.324 nan 8.290 nan 0.000 0.554 206 T N -1.801 112.746 114.554 -0.010 0.000 3.107 206 T HA 0.512 4.862 4.350 0.000 0.000 0.249 206 T C 1.009 175.700 174.700 -0.015 0.000 1.096 206 T CA 1.226 63.322 62.100 -0.007 0.000 1.012 206 T CB 0.192 69.056 68.868 -0.005 0.000 0.977 206 T HN 0.811 nan 8.240 nan 0.000 0.527 207 S N 2.403 118.084 115.700 -0.031 0.000 2.489 207 S HA 0.377 4.847 4.470 0.000 0.000 0.277 207 S C 0.095 174.675 174.600 -0.034 0.000 1.230 207 S CA -0.553 57.623 58.200 -0.041 0.000 1.053 207 S CB 0.965 64.124 63.200 -0.070 0.000 0.955 207 S HN 0.365 nan 8.310 nan 0.000 0.488 208 T N 3.233 117.775 114.554 -0.020 0.000 2.776 208 T HA 0.131 4.481 4.350 0.000 0.000 0.292 208 T C 1.608 176.296 174.700 -0.020 0.000 0.921 208 T CA -0.458 61.640 62.100 -0.004 0.000 1.038 208 T CB 0.087 68.958 68.868 0.006 0.000 0.910 208 T HN 0.568 nan 8.240 nan 0.000 0.536 209 V N 0.689 120.585 119.914 -0.030 0.000 3.306 209 V HA 0.567 4.687 4.120 0.000 0.000 0.264 209 V C 0.768 176.833 176.094 -0.047 0.000 1.149 209 V CA 0.478 62.741 62.300 -0.061 0.000 1.143 209 V CB -0.942 30.816 31.823 -0.108 0.000 0.767 209 V HN 0.853 nan 8.190 nan 0.000 0.476 210 A N 0.056 122.874 122.820 -0.002 0.000 2.594 210 A HA 0.750 5.070 4.320 0.000 0.000 0.296 210 A C -0.149 177.481 177.584 0.076 0.000 1.061 210 A CA 0.102 52.145 52.037 0.010 0.000 0.689 210 A CB 1.290 20.257 19.000 -0.055 0.000 1.280 210 A HN 0.582 nan 8.150 nan 0.000 0.406 211 S N 0.509 116.260 115.700 0.085 0.000 2.647 211 S HA 0.728 5.198 4.470 0.000 0.000 0.284 211 S C 0.656 175.350 174.600 0.157 0.000 1.134 211 S CA 0.145 58.398 58.200 0.088 0.000 1.027 211 S CB 0.327 63.559 63.200 0.053 0.000 1.180 211 S HN 2.117 nan 8.310 nan 0.000 0.521 212 S N 0.607 116.353 115.700 0.076 0.000 2.552 212 S HA 0.413 4.883 4.470 0.000 0.000 0.289 212 S C -0.441 174.234 174.600 0.126 0.000 1.304 212 S CA -0.634 57.575 58.200 0.016 0.000 1.063 212 S CB -1.070 62.110 63.200 -0.033 0.000 0.848 212 S HN 1.013 nan 8.310 nan 0.000 0.499 213 F N -1.284 118.618 119.950 -0.080 0.000 2.631 213 F HA 0.725 5.252 4.527 0.000 0.000 0.308 213 F C -1.152 174.617 175.800 -0.051 0.000 1.097 213 F CA -1.434 56.535 58.000 -0.052 0.000 0.952 213 F CB 0.723 39.685 39.000 -0.064 0.000 1.307 213 F HN 0.320 nan 8.300 nan 0.000 0.450 214 D N 0.592 121.071 120.400 0.131 0.000 2.253 214 D HA 0.670 5.310 4.640 0.000 0.000 0.249 214 D C 0.003 176.425 176.300 0.203 0.000 1.049 214 D CA 0.034 54.066 54.000 0.053 0.000 0.929 214 D CB 1.841 42.696 40.800 0.090 0.000 1.176 214 D HN 1.055 nan 8.370 nan 0.000 0.437 215 G N -0.457 108.399 108.800 0.093 0.000 2.660 215 G HA2 0.616 4.576 3.960 0.000 0.000 0.290 215 G HA3 0.616 4.576 3.960 0.000 0.000 0.290 215 G C -1.213 173.755 174.900 0.114 0.000 1.432 215 G CA -0.838 44.370 45.100 0.181 0.000 0.807 215 G HN 0.501 nan 8.290 nan 0.000 0.485 216 I N -1.661 118.983 120.570 0.124 0.000 2.509 216 I HA 0.644 4.814 4.170 0.000 0.000 0.293 216 I C -0.745 175.438 176.117 0.110 0.000 1.020 216 I CA -1.242 60.124 61.300 0.111 0.000 1.088 216 I CB 2.195 40.195 38.000 -0.001 0.000 1.267 216 I HN 0.263 nan 8.210 nan 0.000 0.430 217 L N 4.889 126.238 121.223 0.211 0.000 2.342 217 L HA 0.298 4.638 4.340 0.000 0.000 0.285 217 L C -0.606 176.414 176.870 0.251 0.000 1.095 217 L CA 0.278 55.249 54.840 0.218 0.000 0.843 217 L CB -0.064 42.153 42.059 0.263 0.000 1.201 217 L HN 0.623 nan 8.230 nan 0.000 0.445 218 D N 1.749 122.241 120.400 0.154 0.000 2.454 218 D HA 0.113 4.753 4.640 0.000 0.000 0.247 218 D C 1.165 177.539 176.300 0.123 0.000 1.129 218 D CA -0.430 53.643 54.000 0.122 0.000 0.877 218 D CB 1.470 42.281 40.800 0.018 0.000 1.082 218 D HN 0.539 nan 8.370 nan 0.000 0.537 219 T N -0.145 114.491 114.554 0.136 0.000 3.035 219 T HA 0.024 4.374 4.350 0.000 0.000 0.268 219 T C 1.720 176.513 174.700 0.155 0.000 1.109 219 T CA 0.685 62.868 62.100 0.138 0.000 1.119 219 T CB 0.028 68.995 68.868 0.165 0.000 0.900 219 T HN 0.309 nan 8.240 nan 0.000 0.503 220 G N 0.507 109.389 108.800 0.137 0.000 2.920 220 G HA2 0.231 4.191 3.960 0.000 0.000 0.208 220 G HA3 0.231 4.191 3.960 0.000 0.000 0.208 220 G C 0.314 175.268 174.900 0.090 0.000 1.159 220 G CA -0.046 45.129 45.100 0.124 0.000 0.784 220 G HN 0.507 nan 8.290 nan 0.000 0.535 221 T N 0.128 114.726 114.554 0.073 0.000 2.797 221 T HA 0.378 4.728 4.350 0.000 0.000 0.279 221 T C 1.288 176.008 174.700 0.033 0.000 0.991 221 T CA -0.384 61.734 62.100 0.031 0.000 0.979 221 T CB 1.965 70.828 68.868 -0.008 0.000 0.943 221 T HN -0.030 nan 8.240 nan 0.000 0.444 222 T N 3.098 117.640 114.554 -0.021 0.000 2.732 222 T HA 0.105 4.455 4.350 0.000 0.000 0.261 222 T C 1.033 175.658 174.700 -0.126 0.000 1.040 222 T CA 0.966 63.020 62.100 -0.077 0.000 1.145 222 T CB -0.131 68.596 68.868 -0.235 0.000 0.866 222 T HN 0.332 nan 8.240 nan 0.000 0.427 223 L N 0.514 121.635 121.223 -0.169 0.000 2.472 223 L HA 0.532 4.872 4.340 0.000 0.000 0.256 223 L C -0.304 176.583 176.870 0.027 0.000 1.111 223 L CA -1.139 53.635 54.840 -0.110 0.000 0.800 223 L CB 0.366 42.331 42.059 -0.158 0.000 1.286 223 L HN 0.105 nan 8.230 nan 0.000 0.479 224 L N 1.882 123.170 121.223 0.107 0.000 2.272 224 L HA 0.436 4.776 4.340 0.000 0.000 0.284 224 L C -0.523 176.459 176.870 0.188 0.000 1.045 224 L CA 0.269 55.217 54.840 0.180 0.000 0.842 224 L CB 0.120 42.336 42.059 0.261 0.000 1.224 224 L HN 0.258 nan 8.230 nan 0.000 0.430 225 I N 6.250 126.894 120.570 0.124 0.000 2.315 225 I HA 0.296 4.466 4.170 0.000 0.000 0.291 225 I C -0.407 175.786 176.117 0.127 0.000 1.006 225 I CA -0.317 61.065 61.300 0.136 0.000 1.265 225 I CB 0.879 38.936 38.000 0.095 0.000 1.387 225 I HN 0.501 nan 8.210 nan 0.000 0.475 226 L N 7.754 129.077 121.223 0.167 0.000 2.330 226 L HA 0.578 4.918 4.340 0.000 0.000 0.271 226 L C -2.421 174.505 176.870 0.092 0.000 1.013 226 L CA -2.128 52.747 54.840 0.059 0.000 0.816 226 L CB 1.484 43.539 42.059 -0.007 0.000 1.287 226 L HN 0.258 nan 8.230 nan 0.000 0.435 227 P HA 0.091 nan 4.420 nan 0.000 0.269 227 P C -0.029 177.293 177.300 0.036 0.000 1.215 227 P CA 0.080 63.200 63.100 0.034 0.000 0.780 227 P CB 0.472 32.169 31.700 -0.004 0.000 0.898 228 N N 1.594 120.315 118.700 0.034 0.000 2.058 228 N HA -0.303 4.437 4.740 0.000 0.000 0.200 228 N C 1.348 176.831 175.510 -0.044 0.000 1.033 228 N CA 1.629 54.661 53.050 -0.030 0.000 0.880 228 N CB -0.459 37.983 38.487 -0.074 0.000 1.069 228 N HN 0.501 nan 8.380 nan 0.000 0.461 229 N N 0.897 119.570 118.700 -0.045 0.000 2.104 229 N HA -0.092 4.648 4.740 0.000 0.000 0.190 229 N C 1.833 177.304 175.510 -0.065 0.000 1.024 229 N CA 0.924 53.944 53.050 -0.050 0.000 0.853 229 N CB -0.376 38.086 38.487 -0.042 0.000 1.008 229 N HN 0.353 nan 8.380 nan 0.000 0.424 230 I N 0.994 121.508 120.570 -0.094 0.000 2.252 230 I HA -0.207 3.963 4.170 0.000 0.000 0.245 230 I C 2.327 178.371 176.117 -0.122 0.000 1.102 230 I CA 0.920 62.125 61.300 -0.158 0.000 1.385 230 I CB -0.343 37.466 38.000 -0.318 0.000 1.064 230 I HN 0.055 nan 8.210 nan 0.000 0.414 231 A N 0.917 123.722 122.820 -0.025 0.000 1.902 231 A HA -0.171 4.149 4.320 0.000 0.000 0.217 231 A C 2.564 180.165 177.584 0.028 0.000 1.181 231 A CA 1.911 54.004 52.037 0.093 0.000 0.623 231 A CB -0.839 18.393 19.000 0.386 0.000 0.818 231 A HN 0.430 nan 8.150 nan 0.000 0.443 232 A N -0.942 121.900 122.820 0.036 0.000 1.902 232 A HA -0.111 4.209 4.320 0.000 0.000 0.217 232 A C 2.480 180.023 177.584 -0.069 0.000 1.181 232 A CA 2.182 54.225 52.037 0.010 0.000 0.623 232 A CB -0.952 18.044 19.000 -0.006 0.000 0.818 232 A HN 0.542 nan 8.150 nan 0.000 0.443 233 S N -0.749 114.895 115.700 -0.092 0.000 2.368 233 S HA -0.120 4.350 4.470 0.000 0.000 0.225 233 S C 1.906 176.397 174.600 -0.181 0.000 1.030 233 S CA 1.603 59.733 58.200 -0.116 0.000 0.999 233 S CB -0.433 62.703 63.200 -0.106 0.000 0.844 233 S HN 0.302 nan 8.310 nan 0.000 0.459 234 V N 2.064 121.832 119.914 -0.243 0.000 2.358 234 V HA -0.095 4.025 4.120 0.000 0.000 0.246 234 V C 2.830 178.702 176.094 -0.371 0.000 1.047 234 V CA 1.652 63.726 62.300 -0.378 0.000 1.035 234 V CB -1.352 30.129 31.823 -0.571 0.000 0.658 234 V HN 0.589 nan 8.190 nan 0.000 0.452 235 A N 0.043 122.677 122.820 -0.311 0.000 1.908 235 A HA -0.259 4.061 4.320 0.000 0.000 0.218 235 A C 2.376 179.907 177.584 -0.087 0.000 1.181 235 A CA 1.955 53.884 52.037 -0.180 0.000 0.627 235 A CB -0.549 18.194 19.000 -0.427 0.000 0.818 235 A HN 0.493 nan 8.150 nan 0.000 0.445 236 R N -0.744 119.692 120.500 -0.107 0.000 2.120 236 R HA -0.078 4.262 4.340 0.000 0.000 0.234 236 R C 2.338 178.564 176.300 -0.124 0.000 1.123 236 R CA 1.056 57.111 56.100 -0.075 0.000 0.975 236 R CB -0.410 29.850 30.300 -0.067 0.000 0.866 236 R HN 0.537 nan 8.270 nan 0.000 0.446 237 A N -0.136 122.537 122.820 -0.246 0.000 2.015 237 A HA -0.122 4.198 4.320 0.000 0.000 0.219 237 A C 0.984 178.276 177.584 -0.486 0.000 1.163 237 A CA 1.027 52.825 52.037 -0.399 0.000 0.646 237 A CB -0.135 18.509 19.000 -0.593 0.000 0.806 237 A HN 0.306 nan 8.150 nan 0.000 0.448 238 Y N -1.226 118.970 120.300 -0.175 0.000 2.481 238 Y HA 0.387 4.937 4.550 0.000 0.000 0.247 238 Y C 1.678 177.521 175.900 -0.095 0.000 1.151 238 Y CA -0.411 57.519 58.100 -0.284 0.000 1.238 238 Y CB -0.034 38.130 38.460 -0.493 0.000 1.179 238 Y HN 0.371 nan 8.280 nan 0.000 0.524 239 G N 0.827 109.681 108.800 0.091 0.000 2.225 239 G HA2 -0.200 3.760 3.960 0.000 0.000 0.267 239 G HA3 -0.200 3.760 3.960 0.000 0.000 0.267 239 G C 0.361 175.351 174.900 0.149 0.000 1.024 239 G CA 0.184 45.357 45.100 0.121 0.000 0.784 239 G HN 0.628 nan 8.290 nan 0.000 0.507 240 A N -0.237 122.670 122.820 0.145 0.000 2.322 240 A HA 0.821 5.141 4.320 0.000 0.000 0.269 240 A C 0.789 178.502 177.584 0.215 0.000 1.094 240 A CA 0.696 52.834 52.037 0.167 0.000 0.807 240 A CB 0.743 19.822 19.000 0.131 0.000 1.047 240 A HN 1.923 nan 8.150 nan 0.000 0.487 241 S N 1.178 117.038 115.700 0.267 0.000 2.472 241 S HA 0.427 4.897 4.470 0.000 0.000 0.303 241 S C -0.604 174.220 174.600 0.373 0.000 1.099 241 S CA -0.763 57.605 58.200 0.280 0.000 1.077 241 S CB 1.412 64.713 63.200 0.168 0.000 1.031 241 S HN 0.680 nan 8.310 nan 0.000 0.487 242 D N 1.177 121.773 120.400 0.325 0.000 2.417 242 D HA 0.084 4.724 4.640 0.000 0.000 0.250 242 D C 0.505 176.824 176.300 0.032 0.000 1.166 242 D CA 0.319 54.374 54.000 0.091 0.000 0.881 242 D CB 0.178 41.017 40.800 0.065 0.000 1.164 242 D HN 0.737 nan 8.370 nan 0.000 0.467 243 N N 1.799 120.473 118.700 -0.043 0.000 2.412 243 N HA 0.077 4.817 4.740 0.000 0.000 0.184 243 N C 1.240 176.743 175.510 -0.011 0.000 1.101 243 N CA 0.273 53.313 53.050 -0.016 0.000 0.881 243 N CB 0.362 38.826 38.487 -0.039 0.000 0.969 243 N HN 0.653 nan 8.380 nan 0.000 0.459 244 G N 2.013 110.822 108.800 0.013 0.000 2.184 244 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 244 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 244 G C 0.259 175.172 174.900 0.022 0.000 0.975 244 G CA 0.798 45.927 45.100 0.049 0.000 0.642 244 G HN 0.590 nan 8.290 nan 0.000 0.536 245 D N -1.204 119.156 120.400 -0.067 0.000 2.535 245 D HA 0.446 5.086 4.640 0.000 0.000 0.229 245 D C 1.570 177.681 176.300 -0.316 0.000 1.238 245 D CA 0.439 54.360 54.000 -0.132 0.000 0.824 245 D CB -0.284 40.457 40.800 -0.099 0.000 1.045 245 D HN 1.494 nan 8.370 nan 0.000 0.500 246 G N 0.073 108.472 108.800 -0.668 0.000 2.194 246 G HA2 -0.219 3.741 3.960 0.000 0.000 0.236 246 G HA3 -0.219 3.741 3.960 0.000 0.000 0.236 246 G C 0.412 174.714 174.900 -0.996 0.000 0.987 246 G CA 0.334 44.622 45.100 -1.353 0.000 0.635 246 G HN 0.867 nan 8.290 nan 0.000 0.520 247 T N -1.983 112.222 114.554 -0.582 0.000 2.942 247 T HA 0.778 5.128 4.350 0.000 0.000 0.289 247 T C -0.580 173.911 174.700 -0.348 0.000 1.044 247 T CA -0.905 60.993 62.100 -0.335 0.000 1.023 247 T CB 2.569 71.342 68.868 -0.157 0.000 1.123 247 T HN 0.416 nan 8.240 nan 0.000 0.512 248 Y N -0.614 119.642 120.300 -0.073 0.000 2.562 248 Y HA 0.578 5.128 4.550 0.000 0.000 0.343 248 Y C 0.626 176.497 175.900 -0.048 0.000 1.025 248 Y CA -0.943 57.139 58.100 -0.030 0.000 1.082 248 Y CB 2.501 40.919 38.460 -0.070 0.000 1.264 248 Y HN 0.679 nan 8.280 nan 0.000 0.478 249 T N 3.893 118.558 114.554 0.185 0.000 2.767 249 T HA 0.553 4.903 4.350 0.000 0.000 0.284 249 T C -0.843 173.936 174.700 0.133 0.000 0.973 249 T CA -0.365 61.809 62.100 0.123 0.000 0.996 249 T CB 0.342 69.276 68.868 0.110 0.000 0.927 249 T HN 0.466 nan 8.240 nan 0.000 0.456 250 I N 1.455 122.090 120.570 0.107 0.000 3.002 250 I HA 0.530 4.700 4.170 0.000 0.000 0.310 250 I C 0.206 176.435 176.117 0.187 0.000 1.087 250 I CA -0.845 60.544 61.300 0.148 0.000 1.017 250 I CB 2.166 40.219 38.000 0.089 0.000 1.226 250 I HN 0.547 nan 8.210 nan 0.000 0.443 251 S N 2.742 118.617 115.700 0.292 0.000 2.549 251 S HA 0.017 4.487 4.470 0.000 0.000 0.286 251 S C 0.970 175.646 174.600 0.127 0.000 1.314 251 S CA -0.412 57.903 58.200 0.193 0.000 1.062 251 S CB 0.485 63.791 63.200 0.176 0.000 0.865 251 S HN 0.751 nan 8.310 nan 0.000 0.498 252 c N 2.977 121.604 118.600 0.045 0.000 2.448 252 c HA 0.074 4.644 4.570 0.000 0.000 0.280 252 c C 1.047 175.113 174.090 -0.039 0.000 1.398 252 c CA 0.068 56.406 56.329 0.015 0.000 1.774 252 c CB -1.245 41.264 42.510 -0.000 0.000 1.888 252 c HN 0.880 nan 8.230 nan 0.000 0.519 253 D N 0.695 121.031 120.400 -0.106 0.000 2.393 253 D HA 0.101 4.741 4.640 0.000 0.000 0.232 253 D C 1.181 177.241 176.300 -0.401 0.000 1.192 253 D CA 0.210 54.099 54.000 -0.186 0.000 0.882 253 D CB 0.824 41.522 40.800 -0.169 0.000 1.038 253 D HN 0.417 nan 8.370 nan 0.000 0.499 254 T N -0.608 113.776 114.554 -0.283 0.000 3.107 254 T HA -0.054 4.296 4.350 0.000 0.000 0.249 254 T C 1.772 176.331 174.700 -0.235 0.000 1.096 254 T CA 0.407 62.312 62.100 -0.325 0.000 1.012 254 T CB -0.207 68.679 68.868 0.029 0.000 0.977 254 T HN 0.233 nan 8.240 nan 0.000 0.527 255 S N 1.393 116.973 115.700 -0.200 0.000 2.440 255 S HA -0.092 4.378 4.470 0.000 0.000 0.238 255 S C 2.213 176.758 174.600 -0.091 0.000 1.010 255 S CA 0.946 59.083 58.200 -0.106 0.000 0.972 255 S CB -0.731 62.417 63.200 -0.087 0.000 0.774 255 S HN 0.779 nan 8.310 nan 0.000 0.501 256 R N 0.305 120.688 120.500 -0.194 0.000 2.312 256 R HA 0.495 4.835 4.340 0.000 0.000 0.205 256 R C 0.564 176.937 176.300 0.122 0.000 0.904 256 R CA 0.025 56.080 56.100 -0.076 0.000 1.052 256 R CB -0.980 29.253 30.300 -0.111 0.000 1.014 256 R HN 0.625 nan 8.270 nan 0.000 0.503 257 F N 1.492 121.503 119.950 0.103 0.000 2.399 257 F HA 0.306 4.833 4.527 -0.000 0.000 0.342 257 F C 0.771 176.673 175.800 0.170 0.000 1.106 257 F CA -0.709 57.399 58.000 0.180 0.000 1.196 257 F CB 1.290 40.359 39.000 0.115 0.000 1.163 257 F HN 0.020 nan 8.300 nan 0.000 0.547 258 K N 4.005 124.673 120.400 0.447 0.000 2.098 258 K HA 0.319 4.639 4.320 0.000 0.000 0.261 258 K C -2.365 174.409 176.600 0.290 0.000 0.987 258 K CA -1.739 54.709 56.287 0.267 0.000 0.916 258 K CB 0.944 33.545 32.500 0.168 0.000 1.039 258 K HN 0.267 nan 8.250 nan 0.000 0.455 259 P HA -0.019 nan 4.420 nan 0.000 0.272 259 P C -0.834 176.562 177.300 0.159 0.000 1.223 259 P CA -0.474 62.714 63.100 0.147 0.000 0.784 259 P CB 0.549 32.301 31.700 0.086 0.000 0.923 260 L N 4.003 125.305 121.223 0.132 0.000 2.283 260 L HA 0.218 4.558 4.340 0.000 0.000 0.287 260 L C -0.713 176.167 176.870 0.017 0.000 1.073 260 L CA -0.277 54.621 54.840 0.098 0.000 0.822 260 L CB 0.212 42.300 42.059 0.048 0.000 1.186 260 L HN 0.044 nan 8.230 nan 0.000 0.436 261 V N 6.356 126.331 119.914 0.101 0.000 2.370 261 V HA 0.400 4.520 4.120 0.000 0.000 0.279 261 V C -0.212 176.107 176.094 0.375 0.000 1.029 261 V CA -0.495 61.897 62.300 0.153 0.000 0.870 261 V CB 1.002 32.896 31.823 0.118 0.000 0.984 261 V HN 0.440 nan 8.190 nan 0.000 0.451 262 F N 2.456 122.540 119.950 0.223 0.000 2.420 262 F HA 0.479 5.006 4.527 -0.000 0.000 0.342 262 F C 0.677 176.592 175.800 0.192 0.000 1.113 262 F CA -1.039 57.090 58.000 0.215 0.000 1.059 262 F CB 1.868 41.020 39.000 0.252 0.000 1.128 262 F HN 0.425 nan 8.300 nan 0.000 0.475 263 S N 5.151 121.017 115.700 0.277 0.000 2.420 263 S HA 0.708 5.178 4.470 0.000 0.000 0.313 263 S C -0.645 174.038 174.600 0.138 0.000 1.079 263 S CA -0.427 57.871 58.200 0.163 0.000 1.104 263 S CB -0.326 62.922 63.200 0.081 0.000 0.969 263 S HN 0.439 nan 8.310 nan 0.000 0.471 264 I N 4.800 125.518 120.570 0.247 0.000 2.439 264 I HA 0.347 4.517 4.170 0.000 0.000 0.285 264 I C 0.269 176.492 176.117 0.177 0.000 1.021 264 I CA -0.747 60.664 61.300 0.186 0.000 1.091 264 I CB 1.514 39.651 38.000 0.228 0.000 1.242 264 I HN 0.736 nan 8.210 nan 0.000 0.439 265 N N 4.912 123.650 118.700 0.063 0.000 2.727 265 N HA -0.216 4.524 4.740 0.000 0.000 0.249 265 N C 0.806 176.349 175.510 0.055 0.000 1.048 265 N CA 1.424 54.501 53.050 0.046 0.000 0.714 265 N CB -0.621 37.892 38.487 0.042 0.000 0.959 265 N HN 1.149 nan 8.380 nan 0.000 0.544 266 G N -3.207 105.619 108.800 0.043 0.000 2.176 266 G HA2 0.035 3.995 3.960 0.000 0.000 0.253 266 G HA3 0.035 3.995 3.960 0.000 0.000 0.253 266 G C 0.200 175.097 174.900 -0.005 0.000 0.979 266 G CA 0.659 45.770 45.100 0.018 0.000 0.641 266 G HN 1.313 nan 8.290 nan 0.000 0.530 267 A N -0.471 122.349 122.820 0.000 0.000 2.384 267 A HA 0.899 5.219 4.320 0.000 0.000 0.312 267 A C 0.105 177.486 177.584 -0.338 0.000 1.113 267 A CA 0.355 52.279 52.037 -0.188 0.000 0.779 267 A CB 1.542 20.399 19.000 -0.238 0.000 1.307 267 A HN 0.948 nan 8.150 nan 0.000 0.436 268 S N 0.184 115.570 115.700 -0.523 0.000 2.442 268 S HA 0.724 5.194 4.470 0.000 0.000 0.297 268 S C -1.239 172.956 174.600 -0.674 0.000 1.131 268 S CA -0.020 57.952 58.200 -0.380 0.000 1.092 268 S CB 0.059 63.158 63.200 -0.170 0.000 0.998 268 S HN 0.408 nan 8.310 nan 0.000 0.478 269 F N 1.987 122.032 119.950 0.158 0.000 2.556 269 F HA 0.498 5.025 4.527 0.000 0.000 0.314 269 F C 0.220 176.099 175.800 0.131 0.000 1.106 269 F CA -0.925 57.165 58.000 0.149 0.000 0.911 269 F CB 1.762 40.938 39.000 0.294 0.000 1.190 269 F HN 0.485 nan 8.300 nan 0.000 0.448 270 Q N 0.467 120.356 119.800 0.148 0.000 2.458 270 Q HA 0.851 5.191 4.340 0.000 0.000 0.282 270 Q C -1.904 174.059 176.000 -0.061 0.000 1.106 270 Q CA -1.256 54.566 55.803 0.033 0.000 0.814 270 Q CB 2.680 31.435 28.738 0.028 0.000 1.425 270 Q HN 0.402 nan 8.270 nan 0.000 0.437 271 V N 2.468 122.342 119.914 -0.066 0.000 2.328 271 V HA 0.271 4.391 4.120 0.000 0.000 0.278 271 V C -0.036 176.056 176.094 -0.003 0.000 1.021 271 V CA -0.494 61.777 62.300 -0.048 0.000 0.838 271 V CB 0.953 32.754 31.823 -0.037 0.000 0.999 271 V HN 0.903 nan 8.190 nan 0.000 0.447 272 S N 5.597 121.299 115.700 0.004 0.000 2.566 272 S HA 0.165 4.635 4.470 0.000 0.000 0.280 272 S C -1.609 173.021 174.600 0.050 0.000 1.343 272 S CA -0.599 57.620 58.200 0.031 0.000 1.036 272 S CB 0.646 63.862 63.200 0.027 0.000 0.866 272 S HN 0.510 nan 8.310 nan 0.000 0.526 273 P HA -0.200 nan 4.420 nan 0.000 0.216 273 P C 1.306 178.664 177.300 0.097 0.000 1.153 273 P CA 1.718 64.884 63.100 0.111 0.000 0.858 273 P CB -0.139 31.640 31.700 0.133 0.000 0.789 274 D N -1.202 119.239 120.400 0.068 0.000 2.178 274 D HA -0.105 4.535 4.640 0.000 0.000 0.201 274 D C 1.365 177.704 176.300 0.065 0.000 0.980 274 D CA 1.196 55.230 54.000 0.058 0.000 0.842 274 D CB -0.881 39.943 40.800 0.041 0.000 0.948 274 D HN 0.123 nan 8.370 nan 0.000 0.472 275 S N 0.236 115.974 115.700 0.064 0.000 2.515 275 S HA 0.080 4.550 4.470 0.000 0.000 0.231 275 S C 2.069 176.724 174.600 0.091 0.000 0.987 275 S CA -0.049 58.198 58.200 0.078 0.000 0.936 275 S CB -0.145 63.091 63.200 0.061 0.000 0.766 275 S HN 0.295 nan 8.310 nan 0.000 0.528 276 L N 0.997 122.260 121.223 0.066 0.000 2.362 276 L HA 0.056 4.396 4.340 0.000 0.000 0.219 276 L C 0.122 177.023 176.870 0.051 0.000 1.134 276 L CA 0.494 55.358 54.840 0.039 0.000 0.807 276 L CB -0.150 41.845 42.059 -0.107 0.000 0.927 276 L HN 0.114 nan 8.230 nan 0.000 0.447 277 V N -0.103 119.863 119.914 0.087 0.000 2.347 277 V HA 0.056 4.176 4.120 0.000 0.000 0.280 277 V C 0.572 176.743 176.094 0.128 0.000 1.021 277 V CA -0.394 61.959 62.300 0.088 0.000 0.847 277 V CB 1.443 33.308 31.823 0.071 0.000 0.990 277 V HN 0.087 nan 8.190 nan 0.000 0.444 278 F N 4.089 124.033 119.950 -0.011 0.000 2.147 278 F HA 0.289 4.816 4.527 0.000 0.000 0.291 278 F C 0.919 176.717 175.800 -0.003 0.000 1.093 278 F CA 1.071 59.068 58.000 -0.004 0.000 1.263 278 F CB 0.353 39.346 39.000 -0.013 0.000 1.036 278 F HN 0.521 nan 8.300 nan 0.000 0.481 279 E N 0.181 120.137 120.200 -0.406 0.000 2.383 279 E HA 0.214 4.564 4.350 0.000 0.000 0.275 279 E C -1.638 174.869 176.600 -0.155 0.000 0.918 279 E CA -0.696 55.410 56.400 -0.490 0.000 0.764 279 E CB 1.831 31.045 29.700 -0.810 0.000 1.252 279 E HN 0.237 nan 8.360 nan 0.000 0.449 280 E N 3.888 124.030 120.200 -0.097 0.000 2.176 280 E HA 0.372 4.722 4.350 0.000 0.000 0.267 280 E C -1.894 174.763 176.600 0.095 0.000 0.893 280 E CA -0.676 55.724 56.400 -0.000 0.000 0.761 280 E CB 1.009 30.696 29.700 -0.020 0.000 1.133 280 E HN 0.340 nan 8.360 nan 0.000 0.409 281 F N 4.352 124.264 119.950 -0.063 0.000 2.539 281 F HA 0.238 4.765 4.527 -0.000 0.000 0.328 281 F C -0.498 175.283 175.800 -0.032 0.000 1.148 281 F CA -0.501 57.469 58.000 -0.051 0.000 0.940 281 F CB 1.182 40.155 39.000 -0.045 0.000 1.194 281 F HN 0.679 nan 8.300 nan 0.000 0.438 282 Q N 4.504 123.967 119.800 -0.563 0.000 2.451 282 Q HA -0.210 4.130 4.340 0.000 0.000 0.305 282 Q C 1.093 176.961 176.000 -0.219 0.000 1.345 282 Q CA 1.068 56.584 55.803 -0.479 0.000 0.854 282 Q CB -1.560 26.758 28.738 -0.700 0.000 1.162 282 Q HN 1.441 nan 8.270 nan 0.000 0.440 283 G N -1.118 107.604 108.800 -0.130 0.000 2.184 283 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 283 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 283 G C -0.050 174.833 174.900 -0.029 0.000 0.975 283 G CA 0.507 45.566 45.100 -0.068 0.000 0.642 283 G HN 0.325 nan 8.290 nan 0.000 0.536 284 Q N -0.393 119.401 119.800 -0.011 0.000 2.316 284 Q HA 0.579 4.919 4.340 0.000 0.000 0.264 284 Q C -0.446 175.587 176.000 0.056 0.000 0.987 284 Q CA -0.325 55.499 55.803 0.035 0.000 0.852 284 Q CB 2.031 30.802 28.738 0.056 0.000 1.287 284 Q HN 0.305 nan 8.270 nan 0.000 0.448 285 c N 3.175 121.808 118.600 0.056 0.000 2.329 285 c HA 0.559 5.129 4.570 0.000 0.000 0.329 285 c C 0.143 174.272 174.090 0.065 0.000 1.275 285 c CA -0.736 55.625 56.329 0.054 0.000 1.726 285 c CB 0.335 42.876 42.510 0.051 0.000 2.291 285 c HN 0.605 nan 8.230 nan 0.000 0.514 286 I N 3.365 123.975 120.570 0.067 0.000 2.353 286 I HA 0.352 4.522 4.170 0.000 0.000 0.293 286 I C 0.935 177.092 176.117 0.067 0.000 0.992 286 I CA -0.164 61.187 61.300 0.084 0.000 1.268 286 I CB 0.664 38.752 38.000 0.146 0.000 1.387 286 I HN 0.810 nan 8.210 nan 0.000 0.478 287 A N 4.444 127.229 122.820 -0.059 0.000 2.466 287 A HA 0.411 4.731 4.320 0.000 0.000 0.238 287 A C 1.351 178.826 177.584 -0.180 0.000 1.074 287 A CA 0.295 52.171 52.037 -0.268 0.000 0.774 287 A CB 0.023 18.524 19.000 -0.831 0.000 1.015 287 A HN 0.962 nan 8.150 nan 0.000 0.498 288 G N 0.032 108.765 108.800 -0.111 0.000 2.848 288 G HA2 0.315 4.275 3.960 0.000 0.000 0.208 288 G HA3 0.315 4.275 3.960 0.000 0.000 0.208 288 G C 0.157 175.099 174.900 0.071 0.000 1.152 288 G CA 0.641 45.765 45.100 0.041 0.000 0.789 288 G HN 0.789 nan 8.290 nan 0.000 0.531 289 F N -1.356 118.644 119.950 0.083 0.000 2.546 289 F HA 0.862 5.389 4.527 0.000 0.000 0.320 289 F C 0.236 176.161 175.800 0.209 0.000 1.076 289 F CA -1.629 56.439 58.000 0.114 0.000 0.928 289 F CB 1.483 40.545 39.000 0.103 0.000 1.189 289 F HN 0.055 nan 8.300 nan 0.000 0.465 290 G N 0.874 109.890 108.800 0.360 0.000 2.975 290 G HA2 0.632 4.592 3.960 0.000 0.000 0.291 290 G HA3 0.632 4.592 3.960 0.000 0.000 0.291 290 G C -2.306 172.813 174.900 0.365 0.000 1.334 290 G CA -0.909 44.354 45.100 0.272 0.000 0.843 290 G HN 0.994 nan 8.290 nan 0.000 0.548 291 Y N -2.067 118.342 120.300 0.183 0.000 2.553 291 Y HA 0.837 5.387 4.550 0.000 0.000 0.347 291 Y C 0.023 175.966 175.900 0.071 0.000 1.019 291 Y CA -1.275 56.911 58.100 0.145 0.000 1.032 291 Y CB 1.660 40.203 38.460 0.137 0.000 1.284 291 Y HN 0.904 nan 8.280 nan 0.000 0.466 292 G N 0.508 109.462 108.800 0.257 0.000 2.680 292 G HA2 0.229 4.189 3.960 0.000 0.000 0.290 292 G HA3 0.229 4.189 3.960 0.000 0.000 0.290 292 G C -1.430 173.374 174.900 -0.160 0.000 1.355 292 G CA -1.418 43.664 45.100 -0.030 0.000 0.903 292 G HN 0.897 nan 8.290 nan 0.000 0.474 293 N N 0.369 118.726 118.700 -0.573 0.000 2.623 293 N HA 0.088 4.828 4.740 0.000 0.000 0.263 293 N C -0.548 174.697 175.510 -0.442 0.000 1.218 293 N CA -0.368 52.441 53.050 -0.402 0.000 0.949 293 N CB 0.136 38.401 38.487 -0.369 0.000 1.270 293 N HN 0.331 nan 8.380 nan 0.000 0.507 294 W N -0.994 120.249 121.300 -0.095 0.000 2.578 294 W HA 0.276 4.936 4.660 0.000 0.000 0.353 294 W C 0.864 177.318 176.519 -0.108 0.000 1.088 294 W CA -0.558 56.679 57.345 -0.181 0.000 1.235 294 W CB 0.544 29.634 29.460 -0.617 0.000 1.362 294 W HN 0.097 nan 8.180 nan 0.000 0.592 295 D N 0.868 121.444 120.400 0.293 0.000 2.349 295 D HA 0.146 4.786 4.640 0.000 0.000 0.215 295 D C -0.063 176.430 176.300 0.322 0.000 1.016 295 D CA 0.518 54.680 54.000 0.270 0.000 0.870 295 D CB -0.024 nan 40.800 nan 0.000 0.917 295 D HN 0.179 nan 8.370 nan 0.000 0.524 296 F N -2.375 117.701 119.950 0.209 0.000 2.598 296 F HA 0.817 5.344 4.527 -0.000 0.000 0.327 296 F C 0.007 175.887 175.800 0.134 0.000 1.057 296 F CA -2.567 55.528 58.000 0.157 0.000 0.957 296 F CB 1.425 40.485 39.000 0.100 0.000 1.278 296 F HN 0.021 nan 8.300 nan 0.000 0.484 297 A N 1.600 124.544 122.820 0.207 0.000 2.295 297 A HA 0.746 5.066 4.320 0.000 0.000 0.318 297 A C -0.719 176.883 177.584 0.029 0.000 1.134 297 A CA -0.800 51.280 52.037 0.072 0.000 0.827 297 A CB 0.397 19.534 19.000 0.229 0.000 1.136 297 A HN 0.767 nan 8.150 nan 0.000 0.493 298 I N 2.559 123.080 120.570 -0.082 0.000 2.337 298 I HA 0.208 4.378 4.170 0.000 0.000 0.285 298 I C -0.644 175.479 176.117 0.011 0.000 1.041 298 I CA 0.020 61.254 61.300 -0.110 0.000 1.199 298 I CB 0.833 38.670 38.000 -0.272 0.000 1.370 298 I HN 0.469 nan 8.210 nan 0.000 0.470 299 I N 6.367 126.966 120.570 0.047 0.000 2.278 299 I HA 0.185 4.355 4.170 0.000 0.000 0.300 299 I C 1.211 177.397 176.117 0.115 0.000 1.174 299 I CA 0.032 61.381 61.300 0.081 0.000 1.347 299 I CB 0.015 38.000 38.000 -0.026 0.000 1.473 299 I HN 0.612 nan 8.210 nan 0.000 0.595 300 G N 3.172 112.044 108.800 0.121 0.000 2.509 300 G HA2 0.074 4.034 3.960 0.000 0.000 0.269 300 G HA3 0.074 4.034 3.960 0.000 0.000 0.269 300 G C 0.591 175.585 174.900 0.156 0.000 1.416 300 G CA -0.215 44.954 45.100 0.116 0.000 1.052 300 G HN 0.462 nan 8.290 nan 0.000 0.542 301 D N -0.443 120.032 120.400 0.126 0.000 2.172 301 D HA -0.125 4.515 4.640 0.000 0.000 0.196 301 D C 2.594 178.970 176.300 0.127 0.000 0.999 301 D CA 1.719 55.798 54.000 0.132 0.000 0.856 301 D CB -0.515 40.416 40.800 0.218 0.000 0.934 301 D HN 0.289 nan 8.370 nan 0.000 0.453 302 T N 0.080 114.712 114.554 0.130 0.000 2.737 302 T HA -0.195 4.155 4.350 0.000 0.000 0.269 302 T C 1.631 176.412 174.700 0.134 0.000 1.040 302 T CA 0.980 63.159 62.100 0.131 0.000 1.142 302 T CB -0.320 68.629 68.868 0.136 0.000 0.861 302 T HN 0.204 nan 8.240 nan 0.000 0.456 303 F N 0.924 120.890 119.950 0.026 0.000 2.220 303 F HA 0.243 4.770 4.527 -0.000 0.000 0.290 303 F C 1.847 177.639 175.800 -0.014 0.000 1.080 303 F CA 0.580 58.579 58.000 -0.002 0.000 1.318 303 F CB -0.292 38.730 39.000 0.036 0.000 1.063 303 F HN -0.015 nan 8.300 nan 0.000 0.498 304 L N 1.249 122.514 121.223 0.071 0.000 2.127 304 L HA -0.235 4.105 4.340 0.000 0.000 0.211 304 L C 2.280 179.028 176.870 -0.203 0.000 1.089 304 L CA 1.782 56.573 54.840 -0.082 0.000 0.757 304 L CB -0.902 41.158 42.059 0.002 0.000 0.899 304 L HN 0.231 nan 8.230 nan 0.000 0.434 305 K N -1.050 119.261 120.400 -0.149 0.000 2.525 305 K HA -0.040 4.280 4.320 0.000 0.000 0.192 305 K C 0.942 177.474 176.600 -0.114 0.000 1.029 305 K CA 0.758 56.956 56.287 -0.148 0.000 1.029 305 K CB -0.063 32.417 32.500 -0.033 0.000 0.814 305 K HN 0.329 nan 8.250 nan 0.000 0.503 306 N N 0.451 119.039 118.700 -0.188 0.000 2.197 306 N HA 0.087 4.827 4.740 0.000 0.000 0.201 306 N C -0.723 174.666 175.510 -0.201 0.000 1.148 306 N CA 0.011 52.959 53.050 -0.169 0.000 0.883 306 N CB 0.575 38.936 38.487 -0.210 0.000 1.012 306 N HN 0.214 nan 8.380 nan 0.000 0.507 307 N N 0.302 118.824 118.700 -0.298 0.000 2.397 307 N HA 0.071 4.811 4.740 0.000 0.000 0.291 307 N C -1.600 173.831 175.510 -0.132 0.000 1.065 307 N CA -0.397 52.514 53.050 -0.232 0.000 0.884 307 N CB 2.001 40.178 38.487 -0.517 0.000 1.551 307 N HN 0.048 nan 8.380 nan 0.000 0.487 308 Y N 1.871 122.100 120.300 -0.119 0.000 2.359 308 Y HA 0.289 4.839 4.550 0.000 0.000 0.330 308 Y C -0.405 175.321 175.900 -0.290 0.000 1.143 308 Y CA 0.220 58.250 58.100 -0.117 0.000 1.318 308 Y CB 0.677 39.136 38.460 -0.001 0.000 1.234 308 Y HN 0.195 nan 8.280 nan 0.000 0.522 309 V N 6.640 126.175 119.914 -0.632 0.000 2.638 309 V HA 0.366 4.487 4.120 0.000 0.000 0.306 309 V C -1.050 174.607 176.094 -0.728 0.000 1.052 309 V CA -1.072 60.839 62.300 -0.649 0.000 0.885 309 V CB 1.790 33.172 31.823 -0.735 0.000 0.999 309 V HN 0.528 nan 8.190 nan 0.000 0.424 310 V N 5.002 124.522 119.914 -0.656 0.000 2.328 310 V HA 0.468 4.588 4.120 0.000 0.000 0.278 310 V C -0.620 175.055 176.094 -0.699 0.000 1.021 310 V CA -0.380 61.602 62.300 -0.530 0.000 0.838 310 V CB 1.058 32.610 31.823 -0.452 0.000 0.999 310 V HN 0.646 nan 8.190 nan 0.000 0.447 311 F N 3.739 123.128 119.950 -0.935 0.000 2.411 311 F HA 0.422 4.949 4.527 0.000 0.000 0.350 311 F C 0.731 176.179 175.800 -0.586 0.000 1.114 311 F CA -0.329 56.985 58.000 -1.144 0.000 1.135 311 F CB 0.864 38.490 39.000 -2.291 0.000 1.120 311 F HN 0.403 nan 8.300 nan 0.000 0.495 312 N N 3.568 122.292 118.700 0.040 0.000 2.564 312 N HA 0.065 4.805 4.740 0.000 0.000 0.248 312 N C 0.480 176.308 175.510 0.530 0.000 0.986 312 N CA -0.131 53.061 53.050 0.238 0.000 0.921 312 N CB 1.184 39.755 38.487 0.140 0.000 1.136 312 N HN 0.832 nan 8.380 nan 0.000 0.509 313 Q N 2.397 122.533 119.800 0.560 0.000 2.297 313 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 313 Q C 1.326 177.513 176.000 0.312 0.000 0.962 313 Q CA 1.482 57.558 55.803 0.456 0.000 0.879 313 Q CB 0.078 29.010 28.738 0.324 0.000 0.947 313 Q HN 0.767 nan 8.270 nan 0.000 0.462 314 G N 0.022 108.969 108.800 0.246 0.000 2.402 314 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 314 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 314 G C 1.352 176.334 174.900 0.137 0.000 1.162 314 G CA 0.859 46.061 45.100 0.170 0.000 0.777 314 G HN 0.256 nan 8.290 nan 0.000 0.539 315 V N 1.879 121.877 119.914 0.140 0.000 2.237 315 V HA 0.014 4.134 4.120 0.000 0.000 0.245 315 V C -0.465 175.668 176.094 0.065 0.000 1.046 315 V CA 1.526 63.883 62.300 0.094 0.000 1.007 315 V CB -1.376 30.500 31.823 0.088 0.000 0.638 315 V HN 0.407 nan 8.190 nan 0.000 0.445 316 P HA 0.495 nan 4.420 nan 0.000 0.287 316 P C -1.073 176.330 177.300 0.172 0.000 1.279 316 P CA -0.220 62.990 63.100 0.183 0.000 0.867 316 P CB 2.046 33.857 31.700 0.185 0.000 1.127 317 E N -0.439 119.912 120.200 0.252 0.000 2.439 317 E HA 0.566 4.916 4.350 0.000 0.000 0.279 317 E C -1.358 175.305 176.600 0.105 0.000 1.077 317 E CA -1.112 55.377 56.400 0.148 0.000 0.849 317 E CB 1.422 31.155 29.700 0.055 0.000 1.408 317 E HN 0.234 nan 8.360 nan 0.000 0.457 318 V N -2.211 117.664 119.914 -0.065 0.000 3.078 318 V HA 0.635 4.755 4.120 0.000 0.000 0.311 318 V C -1.136 174.785 176.094 -0.289 0.000 1.138 318 V CA -0.868 61.254 62.300 -0.297 0.000 1.007 318 V CB 1.691 33.215 31.823 -0.499 0.000 1.045 318 V HN 0.760 nan 8.190 nan 0.000 0.432 319 Q N 2.314 121.883 119.800 -0.386 0.000 2.330 319 Q HA 0.768 5.108 4.340 0.000 0.000 0.269 319 Q C -1.320 174.428 176.000 -0.420 0.000 1.022 319 Q CA -0.477 55.119 55.803 -0.344 0.000 0.796 319 Q CB 2.736 31.257 28.738 -0.361 0.000 1.271 319 Q HN 0.796 nan 8.270 nan 0.000 0.450 320 I N 1.074 121.432 120.570 -0.354 0.000 2.689 320 I HA 0.900 5.070 4.170 0.000 0.000 0.299 320 I C -0.722 175.309 176.117 -0.142 0.000 1.059 320 I CA -1.002 60.068 61.300 -0.384 0.000 1.055 320 I CB 2.149 39.731 38.000 -0.696 0.000 1.243 320 I HN 0.626 nan 8.210 nan 0.000 0.425 321 A N 5.121 127.895 122.820 -0.076 0.000 2.589 321 A HA 0.786 5.106 4.320 0.000 0.000 0.296 321 A C -3.004 174.690 177.584 0.184 0.000 1.062 321 A CA -1.467 50.638 52.037 0.114 0.000 0.686 321 A CB 1.646 20.537 19.000 -0.182 0.000 1.282 321 A HN 0.364 nan 8.150 nan 0.000 0.404 322 P HA 0.275 nan 4.420 nan 0.000 0.268 322 P C 0.272 177.676 177.300 0.173 0.000 1.205 322 P CA -0.029 63.170 63.100 0.164 0.000 0.771 322 P CB 0.554 32.319 31.700 0.108 0.000 0.858 323 V N 0.594 120.595 119.914 0.145 0.000 2.843 323 V HA 0.473 4.593 4.120 0.000 0.000 0.305 323 V C 0.321 176.488 176.094 0.122 0.000 1.065 323 V CA -0.915 61.500 62.300 0.191 0.000 1.116 323 V CB -0.092 31.864 31.823 0.221 0.000 0.968 323 V HN 0.609 nan 8.190 nan 0.000 0.487 324 A N 4.483 127.350 122.820 0.078 0.000 2.362 324 A HA 0.674 4.994 4.320 0.000 0.000 0.276 324 A C 0.255 177.853 177.584 0.023 0.000 1.153 324 A CA 0.243 52.285 52.037 0.010 0.000 0.813 324 A CB -0.244 18.709 19.000 -0.078 0.000 1.081 324 A HN 1.422 nan 8.150 nan 0.000 0.507 325 E N 0.000 120.214 120.200 0.023 0.000 2.725 325 E HA 0.000 4.350 4.350 0.000 0.000 0.291 325 E CA 0.000 56.418 56.400 0.030 0.000 0.976 325 E CB 0.000 29.736 29.700 0.061 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440