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 2pd4_1_D DATA FIRST_RESID 2 DATA SEQUENCE GFLKGKKGLI VGVANNKSIA YGIAQSCFNQ GATLAFTYLN ESLEKRVRPI DATA SEQUENCE AQELNSPYVY ELDVSKEEHF KSLYNSVKKD LGSLDFIVHS VAFAPKEALE DATA SEQUENCE GSLLETSKSA FNTAMEISVY SLIELTNTLK PLLNNGASVL TLSYLGSTKY DATA SEQUENCE MAHYNVMGLA KAALESAVRY LAVDLGKHHI RVNALSAGPI RTLASSGIAD DATA SEQUENCE FRMILKWNEI NAPLRKNVSL EEVGNAGMYL LSSLSSGVSG EVHFVDAGYH DATA SEQUENCE VMGMGAVEEK DNKATLLWDL HKEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.771 174.900 -0.215 0.000 0.946 2 G CA 0.000 44.913 45.100 -0.312 0.000 0.502 3 F N -0.610 119.322 119.950 -0.030 0.000 2.661 3 F HA 0.246 4.772 4.527 -0.001 0.000 0.298 3 F C 1.943 177.720 175.800 -0.039 0.000 1.137 3 F CA 0.509 58.490 58.000 -0.032 0.000 1.454 3 F CB 0.290 39.271 39.000 -0.032 0.000 1.103 3 F HN 0.029 nan 8.300 nan 0.000 0.577 4 L N -0.157 121.132 121.223 0.109 0.000 2.959 4 L HA 0.133 4.472 4.340 -0.001 0.000 0.259 4 L C 0.649 177.570 176.870 0.085 0.000 1.185 4 L CA -0.162 54.729 54.840 0.085 0.000 0.998 4 L CB 0.168 42.255 42.059 0.047 0.000 1.337 4 L HN -0.133 nan 8.230 nan 0.000 0.555 5 K N 1.112 121.538 120.400 0.043 0.000 2.491 5 K HA 0.081 4.400 4.320 -0.001 0.000 0.279 5 K C 1.211 177.840 176.600 0.048 0.000 1.026 5 K CA 1.165 57.466 56.287 0.024 0.000 1.070 5 K CB 0.295 32.792 32.500 -0.006 0.000 0.887 5 K HN 0.261 nan 8.250 nan 0.000 0.481 6 G N 3.138 111.968 108.800 0.051 0.000 2.205 6 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.261 6 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.261 6 G C -0.277 174.663 174.900 0.066 0.000 0.980 6 G CA 0.221 45.351 45.100 0.050 0.000 0.632 6 G HN 0.572 nan 8.290 nan 0.000 0.533 7 K N 0.883 121.350 120.400 0.111 0.000 2.174 7 K HA 0.510 4.830 4.320 -0.001 0.000 0.275 7 K C 0.275 176.953 176.600 0.130 0.000 1.015 7 K CA -0.137 56.245 56.287 0.157 0.000 0.933 7 K CB 1.216 33.879 32.500 0.271 0.000 1.025 7 K HN 0.374 nan 8.250 nan 0.000 0.463 8 K N 0.809 121.201 120.400 -0.014 0.000 2.274 8 K HA 0.523 4.842 4.320 -0.001 0.000 0.262 8 K C -0.008 176.214 176.600 -0.631 0.000 0.961 8 K CA -0.693 55.466 56.287 -0.213 0.000 0.833 8 K CB 1.926 34.323 32.500 -0.173 0.000 1.102 8 K HN 0.746 nan 8.250 nan 0.000 0.436 9 G N 1.770 109.956 108.800 -1.022 0.000 2.563 9 G HA2 0.543 4.503 3.960 -0.001 0.000 0.302 9 G HA3 0.543 4.503 3.960 -0.001 0.000 0.302 9 G C -1.887 172.560 174.900 -0.755 0.000 1.301 9 G CA -0.671 43.453 45.100 -1.625 0.000 0.965 9 G HN 0.396 nan 8.290 nan 0.000 0.480 10 L N 2.166 123.092 121.223 -0.495 0.000 2.280 10 L HA 0.564 4.904 4.340 -0.001 0.000 0.287 10 L C -0.635 176.127 176.870 -0.180 0.000 1.023 10 L CA -0.843 53.843 54.840 -0.257 0.000 0.819 10 L CB 1.034 43.021 42.059 -0.120 0.000 1.212 10 L HN 0.283 nan 8.230 nan 0.000 0.420 11 I N 6.860 127.271 120.570 -0.265 0.000 2.304 11 I HA 0.286 4.456 4.170 -0.001 0.000 0.291 11 I C -0.330 175.781 176.117 -0.009 0.000 1.018 11 I CA -0.397 60.808 61.300 -0.158 0.000 1.260 11 I CB 1.240 39.012 38.000 -0.379 0.000 1.390 11 I HN 0.244 nan 8.210 nan 0.000 0.475 12 V N 5.428 125.369 119.914 0.045 0.000 2.357 12 V HA 0.743 4.862 4.120 -0.001 0.000 0.284 12 V C 0.761 176.880 176.094 0.040 0.000 1.018 12 V CA -0.147 62.185 62.300 0.054 0.000 0.841 12 V CB 1.150 33.004 31.823 0.052 0.000 0.991 12 V HN 1.048 nan 8.190 nan 0.000 0.437 13 G N 3.799 112.640 108.800 0.068 0.000 2.200 13 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.145 13 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.145 13 G C -0.186 174.776 174.900 0.103 0.000 1.021 13 G CA -0.203 44.930 45.100 0.054 0.000 0.720 13 G HN 0.619 nan 8.290 nan 0.000 0.494 14 V N 1.293 121.304 119.914 0.162 0.000 2.508 14 V HA 0.580 4.699 4.120 -0.001 0.000 0.281 14 V C 1.277 177.429 176.094 0.097 0.000 1.041 14 V CA 1.001 63.403 62.300 0.170 0.000 1.016 14 V CB 1.171 33.148 31.823 0.256 0.000 0.984 14 V HN 0.749 nan 8.190 nan 0.000 0.478 15 A N 4.832 127.684 122.820 0.053 0.000 2.026 15 A HA 0.362 4.681 4.320 -0.001 0.000 0.201 15 A C 0.637 178.200 177.584 -0.035 0.000 1.318 15 A CA 0.625 52.670 52.037 0.014 0.000 0.857 15 A CB 0.125 19.133 19.000 0.013 0.000 0.939 15 A HN 0.945 nan 8.150 nan 0.000 0.476 16 N N -1.728 116.935 118.700 -0.062 0.000 3.339 16 N HA 0.001 4.740 4.740 -0.001 0.000 0.275 16 N C -0.489 174.859 175.510 -0.270 0.000 1.514 16 N CA -0.087 52.874 53.050 -0.148 0.000 0.879 16 N CB -0.048 38.368 38.487 -0.119 0.000 1.557 16 N HN -0.025 nan 8.380 nan 0.000 0.524 17 N N 0.003 118.449 118.700 -0.422 0.000 2.609 17 N HA -0.091 4.648 4.740 -0.001 0.000 0.190 17 N C 0.183 175.459 175.510 -0.390 0.000 1.157 17 N CA 0.785 53.354 53.050 -0.802 0.000 0.918 17 N CB -0.124 37.998 38.487 -0.610 0.000 0.978 17 N HN 0.513 nan 8.380 nan 0.000 0.448 18 K N -0.516 119.800 120.400 -0.140 0.000 2.373 18 K HA 0.194 4.513 4.320 -0.001 0.000 0.200 18 K C -0.037 176.607 176.600 0.073 0.000 1.054 18 K CA -0.218 56.074 56.287 0.008 0.000 1.065 18 K CB 0.649 33.141 32.500 -0.013 0.000 0.886 18 K HN -0.022 nan 8.250 nan 0.000 0.546 19 S N 1.612 117.357 115.700 0.075 0.000 2.558 19 S HA 0.064 4.533 4.470 -0.001 0.000 0.288 19 S C 1.490 176.194 174.600 0.172 0.000 1.318 19 S CA -0.144 58.122 58.200 0.109 0.000 1.056 19 S CB 0.504 63.774 63.200 0.117 0.000 0.853 19 S HN 0.151 nan 8.310 nan 0.000 0.505 20 I N 2.172 122.817 120.570 0.126 0.000 2.264 20 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 20 I C 2.479 178.684 176.117 0.146 0.000 1.111 20 I CA 1.325 62.701 61.300 0.127 0.000 1.382 20 I CB -0.489 37.569 38.000 0.097 0.000 1.060 20 I HN 0.800 nan 8.210 nan 0.000 0.418 21 A N 0.067 122.980 122.820 0.155 0.000 1.978 21 A HA -0.291 4.028 4.320 -0.001 0.000 0.220 21 A C 2.247 179.969 177.584 0.230 0.000 1.170 21 A CA 1.614 53.754 52.037 0.172 0.000 0.636 21 A CB -0.919 18.183 19.000 0.170 0.000 0.810 21 A HN 0.591 nan 8.150 nan 0.000 0.448 22 Y N 0.395 120.779 120.300 0.140 0.000 2.220 22 Y HA 0.073 4.622 4.550 -0.001 0.000 0.291 22 Y C 2.380 178.361 175.900 0.135 0.000 1.129 22 Y CA 1.290 59.481 58.100 0.152 0.000 1.161 22 Y CB -0.649 37.862 38.460 0.086 0.000 0.997 22 Y HN 0.224 nan 8.280 nan 0.000 0.522 23 G N 0.965 109.810 108.800 0.075 0.000 2.440 23 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 23 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 23 G C 1.643 176.523 174.900 -0.033 0.000 1.154 23 G CA 1.492 46.585 45.100 -0.012 0.000 0.767 23 G HN 0.514 nan 8.290 nan 0.000 0.552 24 I N 1.193 121.783 120.570 0.033 0.000 2.252 24 I HA -0.102 4.067 4.170 -0.001 0.000 0.245 24 I C 3.297 179.440 176.117 0.043 0.000 1.102 24 I CA 0.859 62.187 61.300 0.046 0.000 1.385 24 I CB -0.274 37.772 38.000 0.076 0.000 1.064 24 I HN 0.236 nan 8.210 nan 0.000 0.414 25 A N 0.287 123.145 122.820 0.062 0.000 1.908 25 A HA -0.301 4.018 4.320 -0.001 0.000 0.218 25 A C 2.329 179.967 177.584 0.090 0.000 1.181 25 A CA 2.001 54.112 52.037 0.123 0.000 0.627 25 A CB -0.774 18.395 19.000 0.280 0.000 0.818 25 A HN 0.521 nan 8.150 nan 0.000 0.445 26 Q N -0.540 119.188 119.800 -0.121 0.000 2.030 26 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 26 Q C 2.343 178.382 176.000 0.065 0.000 0.986 26 Q CA 2.128 57.858 55.803 -0.121 0.000 0.843 26 Q CB -0.300 28.197 28.738 -0.402 0.000 0.904 26 Q HN 0.595 nan 8.270 nan 0.000 0.420 27 S N -0.924 114.789 115.700 0.022 0.000 2.382 27 S HA -0.146 4.323 4.470 -0.001 0.000 0.228 27 S C 1.989 176.623 174.600 0.057 0.000 1.027 27 S CA 1.297 59.524 58.200 0.045 0.000 0.991 27 S CB -0.457 62.766 63.200 0.038 0.000 0.823 27 S HN 0.647 nan 8.310 nan 0.000 0.469 28 C N 0.556 119.898 119.300 0.069 0.000 2.440 28 C HA 0.081 4.540 4.460 -0.001 0.000 0.278 28 C C 2.207 177.281 174.990 0.140 0.000 1.295 28 C CA 0.514 59.567 59.018 0.057 0.000 1.738 28 C CB -1.774 26.001 27.740 0.059 0.000 1.987 28 C HN 0.784 nan 8.230 nan 0.000 0.492 29 F N 2.371 122.355 119.950 0.057 0.000 2.102 29 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 29 F C 2.061 177.883 175.800 0.038 0.000 1.105 29 F CA 1.946 59.988 58.000 0.071 0.000 1.239 29 F CB -0.615 38.430 39.000 0.076 0.000 0.991 29 F HN 0.284 nan 8.300 nan 0.000 0.474 30 N N -0.417 118.232 118.700 -0.084 0.000 2.585 30 N HA -0.164 4.575 4.740 -0.001 0.000 0.188 30 N C 0.814 176.210 175.510 -0.189 0.000 1.102 30 N CA 0.375 53.316 53.050 -0.183 0.000 0.920 30 N CB -0.042 38.426 38.487 -0.032 0.000 0.963 30 N HN 0.378 nan 8.380 nan 0.000 0.447 31 Q N -0.641 119.077 119.800 -0.137 0.000 2.220 31 Q HA 0.171 4.510 4.340 -0.001 0.000 0.205 31 Q C 1.014 176.944 176.000 -0.115 0.000 0.865 31 Q CA -0.003 55.727 55.803 -0.121 0.000 0.960 31 Q CB 1.044 29.760 28.738 -0.036 0.000 1.097 31 Q HN 0.417 nan 8.270 nan 0.000 0.493 32 G N 0.575 109.272 108.800 -0.172 0.000 2.157 32 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.248 32 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.248 32 G C 0.418 175.319 174.900 0.002 0.000 0.979 32 G CA 0.116 45.143 45.100 -0.122 0.000 0.650 32 G HN 0.565 nan 8.290 nan 0.000 0.529 33 A N -0.017 122.854 122.820 0.084 0.000 2.445 33 A HA 0.633 4.953 4.320 -0.001 0.000 0.242 33 A C 0.704 178.427 177.584 0.232 0.000 1.075 33 A CA 1.237 53.408 52.037 0.223 0.000 0.777 33 A CB 0.379 19.617 19.000 0.397 0.000 1.013 33 A HN 0.755 nan 8.150 nan 0.000 0.493 34 T N 2.887 117.551 114.554 0.184 0.000 2.744 34 T HA 0.519 4.868 4.350 -0.001 0.000 0.291 34 T C -0.130 174.631 174.700 0.101 0.000 0.957 34 T CA 0.083 62.283 62.100 0.167 0.000 1.002 34 T CB -0.020 68.913 68.868 0.109 0.000 0.919 34 T HN 0.424 nan 8.240 nan 0.000 0.468 35 L N 2.343 123.661 121.223 0.158 0.000 2.334 35 L HA 0.901 5.240 4.340 -0.001 0.000 0.270 35 L C 0.060 176.941 176.870 0.019 0.000 1.018 35 L CA -1.178 53.649 54.840 -0.021 0.000 0.811 35 L CB 1.574 43.597 42.059 -0.059 0.000 1.271 35 L HN 0.641 nan 8.230 nan 0.000 0.443 36 A N 1.683 124.354 122.820 -0.250 0.000 2.422 36 A HA 0.842 5.161 4.320 -0.001 0.000 0.302 36 A C -1.397 176.001 177.584 -0.310 0.000 1.041 36 A CA -0.347 51.646 52.037 -0.074 0.000 0.708 36 A CB 1.038 20.032 19.000 -0.011 0.000 1.257 36 A HN 0.498 nan 8.150 nan 0.000 0.414 37 F N 0.468 120.378 119.950 -0.067 0.000 2.598 37 F HA 0.778 5.304 4.527 -0.001 0.000 0.327 37 F C 0.851 176.637 175.800 -0.023 0.000 1.057 37 F CA -0.316 57.676 58.000 -0.014 0.000 0.957 37 F CB 2.829 41.837 39.000 0.013 0.000 1.278 37 F HN 0.628 nan 8.300 nan 0.000 0.484 38 T N -1.115 113.571 114.554 0.220 0.000 2.906 38 T HA 0.713 5.062 4.350 -0.001 0.000 0.295 38 T C -1.440 173.327 174.700 0.112 0.000 1.061 38 T CA -0.768 61.377 62.100 0.075 0.000 1.000 38 T CB 1.676 70.544 68.868 0.001 0.000 1.103 38 T HN 0.571 nan 8.240 nan 0.000 0.486 39 Y N 1.282 121.604 120.300 0.038 0.000 2.545 39 Y HA 0.725 5.274 4.550 -0.001 0.000 0.348 39 Y C 0.752 176.652 175.900 0.001 0.000 1.002 39 Y CA -1.784 56.325 58.100 0.014 0.000 1.039 39 Y CB 1.044 39.498 38.460 -0.009 0.000 1.271 39 Y HN 0.565 nan 8.280 nan 0.000 0.467 40 L N 1.865 123.157 121.223 0.114 0.000 2.005 40 L HA 0.052 4.392 4.340 -0.001 0.000 0.207 40 L C -0.168 176.771 176.870 0.116 0.000 1.072 40 L CA 1.831 56.700 54.840 0.049 0.000 0.744 40 L CB -0.675 41.401 42.059 0.028 0.000 0.895 40 L HN 1.017 nan 8.230 nan 0.000 0.433 41 N N -3.549 115.297 118.700 0.243 0.000 2.972 41 N HA 0.146 4.885 4.740 -0.001 0.000 0.262 41 N C 0.144 175.787 175.510 0.223 0.000 1.478 41 N CA -0.401 52.791 53.050 0.236 0.000 0.841 41 N CB 0.095 38.640 38.487 0.096 0.000 1.512 41 N HN 0.004 nan 8.380 nan 0.000 0.548 42 E N -0.631 119.628 120.200 0.098 0.000 2.265 42 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 42 E C 0.760 177.303 176.600 -0.095 0.000 0.996 42 E CA 1.146 57.514 56.400 -0.053 0.000 0.832 42 E CB -0.017 29.666 29.700 -0.028 0.000 0.756 42 E HN 0.554 nan 8.360 nan 0.000 0.491 43 S N 0.328 116.003 115.700 -0.042 0.000 2.395 43 S HA -0.032 4.437 4.470 -0.001 0.000 0.225 43 S C 1.908 176.467 174.600 -0.068 0.000 1.027 43 S CA 0.428 58.596 58.200 -0.053 0.000 0.965 43 S CB 0.058 63.241 63.200 -0.029 0.000 0.812 43 S HN 0.149 nan 8.310 nan 0.000 0.482 44 L N 1.392 122.592 121.223 -0.038 0.000 2.109 44 L HA 0.044 4.383 4.340 -0.001 0.000 0.207 44 L C 2.630 179.435 176.870 -0.109 0.000 1.086 44 L CA 1.468 56.290 54.840 -0.029 0.000 0.760 44 L CB -0.474 41.617 42.059 0.055 0.000 0.910 44 L HN 0.435 nan 8.230 nan 0.000 0.437 45 E N 0.403 120.446 120.200 -0.261 0.000 2.209 45 E HA -0.279 4.070 4.350 -0.001 0.000 0.196 45 E C 2.084 178.479 176.600 -0.341 0.000 0.993 45 E CA 0.902 56.961 56.400 -0.569 0.000 0.819 45 E CB 0.125 29.150 29.700 -1.125 0.000 0.745 45 E HN 0.151 nan 8.360 nan 0.000 0.477 46 K N 0.646 120.907 120.400 -0.232 0.000 2.209 46 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 46 K C 1.807 178.310 176.600 -0.162 0.000 1.048 46 K CA 1.113 57.295 56.287 -0.175 0.000 0.940 46 K CB 0.073 32.495 32.500 -0.129 0.000 0.729 46 K HN 0.079 nan 8.250 nan 0.000 0.451 47 R N -0.975 119.432 120.500 -0.154 0.000 2.175 47 R HA 0.104 4.443 4.340 -0.001 0.000 0.202 47 R C 2.189 178.383 176.300 -0.177 0.000 1.018 47 R CA 0.269 56.278 56.100 -0.152 0.000 1.029 47 R CB -0.200 30.024 30.300 -0.127 0.000 0.959 47 R HN -0.104 nan 8.270 nan 0.000 0.480 48 V N 0.963 120.777 119.914 -0.166 0.000 2.270 48 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 48 V C 2.208 178.143 176.094 -0.265 0.000 1.043 48 V CA 1.717 63.910 62.300 -0.179 0.000 1.014 48 V CB -0.415 31.378 31.823 -0.049 0.000 0.645 48 V HN 0.217 nan 8.190 nan 0.000 0.447 49 R N 0.431 120.786 120.500 -0.241 0.000 2.103 49 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 49 R C 0.297 176.457 176.300 -0.233 0.000 1.132 49 R CA 2.379 58.340 56.100 -0.232 0.000 0.925 49 R CB -1.922 28.254 30.300 -0.207 0.000 0.842 49 R HN 0.490 nan 8.270 nan 0.000 0.430 50 P HA -0.193 nan 4.420 nan 0.000 0.216 50 P C 1.467 178.641 177.300 -0.210 0.000 1.153 50 P CA 1.598 64.591 63.100 -0.179 0.000 0.858 50 P CB -0.198 31.410 31.700 -0.153 0.000 0.789 51 I N -0.084 120.335 120.570 -0.253 0.000 2.226 51 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 51 I C 2.635 178.509 176.117 -0.405 0.000 1.100 51 I CA 1.512 62.651 61.300 -0.268 0.000 1.374 51 I CB -0.782 37.053 38.000 -0.275 0.000 1.057 51 I HN -0.069 nan 8.210 nan 0.000 0.413 52 A N 0.308 122.781 122.820 -0.578 0.000 1.902 52 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 52 A C 2.231 179.624 177.584 -0.318 0.000 1.181 52 A CA 1.574 53.208 52.037 -0.672 0.000 0.623 52 A CB -0.598 18.085 19.000 -0.528 0.000 0.818 52 A HN 0.500 nan 8.150 nan 0.000 0.443 53 Q N -0.787 118.865 119.800 -0.247 0.000 2.119 53 Q HA -0.200 4.139 4.340 -0.001 0.000 0.201 53 Q C 2.103 177.998 176.000 -0.175 0.000 0.972 53 Q CA 1.362 57.060 55.803 -0.175 0.000 0.847 53 Q CB -0.268 28.383 28.738 -0.144 0.000 0.903 53 Q HN 0.896 nan 8.270 nan 0.000 0.433 54 E N 1.244 121.329 120.200 -0.192 0.000 2.160 54 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 54 E C 1.020 177.421 176.600 -0.333 0.000 0.991 54 E CA 0.739 57.033 56.400 -0.178 0.000 0.810 54 E CB 0.056 29.684 29.700 -0.121 0.000 0.742 54 E HN 0.341 nan 8.360 nan 0.000 0.466 55 L N 1.373 122.335 121.223 -0.435 0.000 2.851 55 L HA 0.176 4.515 4.340 -0.001 0.000 0.237 55 L C 0.513 177.058 176.870 -0.543 0.000 1.257 55 L CA -0.114 54.203 54.840 -0.872 0.000 1.061 55 L CB -0.865 40.912 42.059 -0.471 0.000 1.372 55 L HN 0.275 nan 8.230 nan 0.000 0.493 56 N N 0.724 119.273 118.700 -0.251 0.000 2.721 56 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 56 N C -0.157 175.372 175.510 0.031 0.000 1.072 56 N CA 0.458 53.505 53.050 -0.005 0.000 0.710 56 N CB -0.148 38.478 38.487 0.231 0.000 0.993 56 N HN 0.338 nan 8.380 nan 0.000 0.547 57 S N -0.048 115.641 115.700 -0.019 0.000 2.519 57 S HA 0.538 5.008 4.470 -0.001 0.000 0.309 57 S C -1.943 172.569 174.600 -0.147 0.000 1.100 57 S CA -1.217 56.992 58.200 0.016 0.000 1.059 57 S CB 1.855 65.227 63.200 0.286 0.000 1.008 57 S HN 0.229 nan 8.310 nan 0.000 0.478 58 P HA 0.233 nan 4.420 nan 0.000 0.282 58 P C -0.904 176.115 177.300 -0.469 0.000 1.327 58 P CA -0.071 62.771 63.100 -0.430 0.000 0.949 58 P CB 0.032 31.432 31.700 -0.500 0.000 1.445 59 Y N 0.659 120.910 120.300 -0.082 0.000 2.676 59 Y HA 0.344 4.894 4.550 -0.001 0.000 0.338 59 Y C 0.444 176.025 175.900 -0.533 0.000 1.057 59 Y CA -0.950 56.968 58.100 -0.303 0.000 1.314 59 Y CB 0.569 38.920 38.460 -0.181 0.000 1.164 59 Y HN -0.311 nan 8.280 nan 0.000 0.509 60 V N 4.710 124.356 119.914 -0.447 0.000 2.444 60 V HA 0.435 4.554 4.120 -0.001 0.000 0.294 60 V C -0.929 175.016 176.094 -0.247 0.000 1.022 60 V CA -1.194 60.957 62.300 -0.248 0.000 0.850 60 V CB 0.719 32.534 31.823 -0.014 0.000 0.992 60 V HN 0.400 nan 8.190 nan 0.000 0.426 61 Y N 1.260 121.645 120.300 0.141 0.000 2.485 61 Y HA 0.536 5.085 4.550 -0.001 0.000 0.345 61 Y C 0.254 175.829 175.900 -0.542 0.000 0.998 61 Y CA -1.515 56.541 58.100 -0.073 0.000 1.059 61 Y CB 1.347 39.754 38.460 -0.089 0.000 1.234 61 Y HN 0.671 nan 8.280 nan 0.000 0.461 62 E N 3.469 123.307 120.200 -0.603 0.000 2.338 62 E HA 0.436 4.785 4.350 -0.001 0.000 0.272 62 E C -1.489 174.711 176.600 -0.667 0.000 1.029 62 E CA -0.379 55.333 56.400 -1.147 0.000 0.872 62 E CB 0.703 29.959 29.700 -0.739 0.000 1.015 62 E HN 0.631 nan 8.360 nan 0.000 0.417 63 L N 5.219 126.132 121.223 -0.516 0.000 2.676 63 L HA 0.274 4.614 4.340 -0.001 0.000 0.262 63 L C -1.983 174.829 176.870 -0.097 0.000 0.965 63 L CA -0.528 54.155 54.840 -0.263 0.000 0.920 63 L CB 1.677 43.574 42.059 -0.270 0.000 1.260 63 L HN 0.677 nan 8.230 nan 0.000 0.422 64 D N 3.812 124.286 120.400 0.122 0.000 2.427 64 D HA 0.185 4.824 4.640 -0.001 0.000 0.226 64 D C 1.263 177.513 176.300 -0.083 0.000 1.076 64 D CA -0.347 53.657 54.000 0.005 0.000 0.849 64 D CB 1.910 42.711 40.800 0.002 0.000 1.052 64 D HN 0.436 nan 8.370 nan 0.000 0.515 65 V N 2.446 122.351 119.914 -0.016 0.000 3.140 65 V HA -0.154 3.965 4.120 -0.001 0.000 0.269 65 V C 1.494 177.750 176.094 0.270 0.000 1.149 65 V CA 2.038 64.445 62.300 0.179 0.000 1.162 65 V CB -1.041 30.970 31.823 0.314 0.000 0.756 65 V HN 0.507 nan 8.190 nan 0.000 0.523 66 S N -0.983 114.772 115.700 0.092 0.000 2.528 66 S HA 0.205 4.674 4.470 -0.001 0.000 0.219 66 S C 0.744 175.361 174.600 0.029 0.000 0.985 66 S CA -0.149 58.096 58.200 0.075 0.000 0.914 66 S CB -0.234 62.973 63.200 0.010 0.000 0.776 66 S HN 0.567 nan 8.310 nan 0.000 0.526 67 K N 2.383 122.738 120.400 -0.076 0.000 2.334 67 K HA 0.399 4.719 4.320 -0.001 0.000 0.265 67 K C 0.522 177.127 176.600 0.008 0.000 1.039 67 K CA -0.233 55.941 56.287 -0.189 0.000 0.920 67 K CB 1.114 33.210 32.500 -0.674 0.000 1.160 67 K HN 0.244 nan 8.250 nan 0.000 0.451 68 E N 2.105 122.399 120.200 0.156 0.000 2.118 68 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 68 E C 1.248 178.011 176.600 0.271 0.000 0.992 68 E CA 1.218 57.811 56.400 0.322 0.000 0.804 68 E CB 0.228 30.026 29.700 0.162 0.000 0.741 68 E HN 0.626 nan 8.360 nan 0.000 0.458 69 E N 1.530 121.803 120.200 0.123 0.000 2.204 69 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 69 E C 1.518 178.228 176.600 0.183 0.000 0.990 69 E CA 1.307 57.782 56.400 0.126 0.000 0.821 69 E CB -0.684 29.070 29.700 0.090 0.000 0.750 69 E HN 0.604 nan 8.360 nan 0.000 0.477 70 H N -0.909 118.143 119.070 -0.030 0.000 2.423 70 H HA -0.036 4.519 4.556 -0.001 0.000 0.297 70 H C 1.611 176.819 175.328 -0.199 0.000 1.075 70 H CA 1.058 57.007 56.048 -0.166 0.000 1.342 70 H CB -0.077 29.501 29.762 -0.306 0.000 1.395 70 H HN 0.152 nan 8.280 nan 0.000 0.530 71 F N 1.404 121.428 119.950 0.124 0.000 2.186 71 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 71 F C 2.258 178.094 175.800 0.060 0.000 1.090 71 F CA 0.751 58.795 58.000 0.073 0.000 1.307 71 F CB -0.010 39.024 39.000 0.057 0.000 1.019 71 F HN -0.028 nan 8.300 nan 0.000 0.489 72 K N 0.175 120.702 120.400 0.212 0.000 2.009 72 K HA -0.108 4.211 4.320 -0.001 0.000 0.210 72 K C 2.185 178.841 176.600 0.094 0.000 1.049 72 K CA 1.622 57.979 56.287 0.116 0.000 0.929 72 K CB -1.240 31.303 32.500 0.072 0.000 0.714 72 K HN 0.163 nan 8.250 nan 0.000 0.440 73 S N 1.827 117.554 115.700 0.045 0.000 2.370 73 S HA -0.141 4.328 4.470 -0.001 0.000 0.226 73 S C 1.967 176.510 174.600 -0.095 0.000 1.033 73 S CA 1.038 59.223 58.200 -0.026 0.000 1.011 73 S CB -0.360 62.802 63.200 -0.064 0.000 0.852 73 S HN 0.189 nan 8.310 nan 0.000 0.457 74 L N 0.881 122.048 121.223 -0.093 0.000 2.012 74 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 74 L C 2.040 178.828 176.870 -0.136 0.000 1.073 74 L CA 1.822 56.558 54.840 -0.175 0.000 0.748 74 L CB -0.971 41.038 42.059 -0.084 0.000 0.891 74 L HN 0.345 nan 8.230 nan 0.000 0.431 75 Y N 0.789 121.032 120.300 -0.094 0.000 2.053 75 Y HA -0.347 4.202 4.550 -0.001 0.000 0.277 75 Y C 2.392 178.218 175.900 -0.123 0.000 1.159 75 Y CA 2.497 60.549 58.100 -0.080 0.000 1.125 75 Y CB -0.703 37.740 38.460 -0.029 0.000 0.969 75 Y HN 0.427 nan 8.280 nan 0.000 0.492 76 N N -0.779 118.016 118.700 0.159 0.000 2.104 76 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 76 N C 1.928 177.354 175.510 -0.140 0.000 1.024 76 N CA 1.342 54.419 53.050 0.046 0.000 0.853 76 N CB -0.255 38.266 38.487 0.058 0.000 1.008 76 N HN 0.264 nan 8.380 nan 0.000 0.424 77 S N 0.490 116.030 115.700 -0.268 0.000 2.343 77 S HA -0.125 4.344 4.470 -0.001 0.000 0.219 77 S C 2.415 176.741 174.600 -0.456 0.000 1.033 77 S CA 1.431 59.356 58.200 -0.459 0.000 1.014 77 S CB -0.441 62.169 63.200 -0.982 0.000 0.915 77 S HN 0.391 nan 8.310 nan 0.000 0.435 78 V N 1.151 120.762 119.914 -0.506 0.000 2.490 78 V HA -0.079 4.040 4.120 -0.001 0.000 0.250 78 V C 2.041 177.958 176.094 -0.294 0.000 1.061 78 V CA 2.104 64.209 62.300 -0.325 0.000 1.064 78 V CB -0.743 30.923 31.823 -0.260 0.000 0.670 78 V HN 0.391 nan 8.190 nan 0.000 0.461 79 K N 0.509 120.703 120.400 -0.343 0.000 2.148 79 K HA -0.191 4.128 4.320 -0.001 0.000 0.204 79 K C 2.341 178.836 176.600 -0.175 0.000 1.050 79 K CA 1.800 57.905 56.287 -0.303 0.000 0.942 79 K CB -0.133 32.132 32.500 -0.393 0.000 0.724 79 K HN 0.611 nan 8.250 nan 0.000 0.446 80 K N -0.058 120.258 120.400 -0.141 0.000 2.128 80 K HA -0.070 4.249 4.320 -0.001 0.000 0.202 80 K C 1.259 177.827 176.600 -0.053 0.000 1.050 80 K CA 1.333 57.578 56.287 -0.070 0.000 0.966 80 K CB 0.232 32.709 32.500 -0.037 0.000 0.759 80 K HN 0.088 nan 8.250 nan 0.000 0.454 81 D N 0.457 120.813 120.400 -0.072 0.000 2.137 81 D HA -0.047 4.593 4.640 -0.001 0.000 0.202 81 D C 1.782 177.918 176.300 -0.273 0.000 0.970 81 D CA 1.078 55.031 54.000 -0.078 0.000 0.837 81 D CB 0.287 41.080 40.800 -0.012 0.000 0.981 81 D HN 0.219 nan 8.370 nan 0.000 0.475 82 L N -1.207 119.827 121.223 -0.314 0.000 2.575 82 L HA 0.286 4.625 4.340 -0.001 0.000 0.228 82 L C 1.878 178.635 176.870 -0.188 0.000 1.075 82 L CA 0.488 55.146 54.840 -0.303 0.000 0.867 82 L CB 0.379 42.228 42.059 -0.350 0.000 1.097 82 L HN 0.119 nan 8.230 nan 0.000 0.485 83 G N 0.815 109.509 108.800 -0.176 0.000 2.609 83 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.235 83 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.235 83 G C 0.383 175.192 174.900 -0.152 0.000 1.177 83 G CA 0.491 45.507 45.100 -0.141 0.000 0.707 83 G HN 0.579 nan 8.290 nan 0.000 0.513 84 S N -1.160 114.448 115.700 -0.153 0.000 2.587 84 S HA 0.783 5.252 4.470 -0.001 0.000 0.269 84 S C -1.572 172.938 174.600 -0.150 0.000 1.154 84 S CA -0.841 57.275 58.200 -0.140 0.000 0.824 84 S CB 2.344 65.489 63.200 -0.092 0.000 1.118 84 S HN 0.991 nan 8.310 nan 0.000 0.462 85 L N 1.614 122.754 121.223 -0.137 0.000 2.362 85 L HA 0.605 4.945 4.340 -0.001 0.000 0.271 85 L C 0.172 176.984 176.870 -0.097 0.000 1.002 85 L CA -0.165 54.580 54.840 -0.159 0.000 0.818 85 L CB 1.793 43.748 42.059 -0.173 0.000 1.298 85 L HN 0.917 nan 8.230 nan 0.000 0.420 86 D N 1.595 121.935 120.400 -0.101 0.000 2.388 86 D HA 0.146 4.786 4.640 -0.001 0.000 0.208 86 D C -0.354 176.058 176.300 0.186 0.000 1.035 86 D CA 0.988 55.021 54.000 0.055 0.000 0.875 86 D CB 0.915 41.801 40.800 0.143 0.000 0.984 86 D HN 0.327 nan 8.370 nan 0.000 0.508 87 F N -0.408 119.528 119.950 -0.024 0.000 2.665 87 F HA 0.552 5.078 4.527 -0.001 0.000 0.308 87 F C -1.665 174.124 175.800 -0.018 0.000 1.112 87 F CA -1.320 56.669 58.000 -0.019 0.000 0.972 87 F CB 1.051 40.040 39.000 -0.018 0.000 1.295 87 F HN -0.387 nan 8.300 nan 0.000 0.440 88 I N 3.095 123.783 120.570 0.196 0.000 2.465 88 I HA 0.536 4.705 4.170 -0.001 0.000 0.291 88 I C -1.147 175.086 176.117 0.195 0.000 1.014 88 I CA -1.347 60.019 61.300 0.110 0.000 1.093 88 I CB 2.203 40.245 38.000 0.069 0.000 1.267 88 I HN 0.516 nan 8.210 nan 0.000 0.431 89 V N 5.395 125.414 119.914 0.174 0.000 2.357 89 V HA 0.239 4.358 4.120 -0.001 0.000 0.284 89 V C -0.144 176.051 176.094 0.169 0.000 1.018 89 V CA -0.484 61.922 62.300 0.176 0.000 0.841 89 V CB 1.250 33.170 31.823 0.163 0.000 0.991 89 V HN 0.621 nan 8.190 nan 0.000 0.437 90 H N 4.242 123.362 119.070 0.084 0.000 2.683 90 H HA 0.370 4.925 4.556 -0.001 0.000 0.270 90 H C -0.437 174.941 175.328 0.084 0.000 1.201 90 H CA -0.054 56.042 56.048 0.080 0.000 1.277 90 H CB 1.326 31.128 29.762 0.068 0.000 1.400 90 H HN 0.577 nan 8.280 nan 0.000 0.504 91 S N 5.534 121.153 115.700 -0.134 0.000 2.078 91 S HA 0.409 4.878 4.470 -0.001 0.000 0.168 91 S C -1.202 173.315 174.600 -0.138 0.000 1.542 91 S CA -0.456 57.703 58.200 -0.069 0.000 1.223 91 S CB -0.516 62.704 63.200 0.033 0.000 1.152 91 S HN 0.353 nan 8.310 nan 0.000 0.452 92 V N 2.241 121.983 119.914 -0.287 0.000 2.808 92 V HA 0.951 5.070 4.120 -0.001 0.000 0.308 92 V C -0.542 175.527 176.094 -0.041 0.000 1.099 92 V CA -0.319 61.882 62.300 -0.165 0.000 0.920 92 V CB 1.836 33.531 31.823 -0.214 0.000 1.014 92 V HN 0.787 nan 8.190 nan 0.000 0.425 93 A N 4.212 127.066 122.820 0.056 0.000 2.577 93 A HA 0.903 5.222 4.320 -0.001 0.000 0.297 93 A C -1.886 175.804 177.584 0.176 0.000 1.060 93 A CA -0.393 51.706 52.037 0.103 0.000 0.697 93 A CB 1.682 20.727 19.000 0.074 0.000 1.281 93 A HN 1.164 nan 8.150 nan 0.000 0.402 94 F N 0.761 120.706 119.950 -0.009 0.000 2.665 94 F HA 0.771 5.298 4.527 -0.001 0.000 0.308 94 F C -0.566 175.215 175.800 -0.031 0.000 1.112 94 F CA 0.452 58.442 58.000 -0.017 0.000 0.972 94 F CB 1.978 40.976 39.000 -0.004 0.000 1.295 94 F HN 1.475 nan 8.300 nan 0.000 0.440 95 A N 4.883 127.041 122.820 -1.103 0.000 2.566 95 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 95 A C -3.124 173.899 177.584 -0.934 0.000 1.059 95 A CA -1.618 49.994 52.037 -0.709 0.000 0.691 95 A CB 1.390 20.159 19.000 -0.385 0.000 1.282 95 A HN 0.424 nan 8.150 nan 0.000 0.401 96 P HA 0.115 nan 4.420 nan 0.000 0.266 96 P C 0.744 177.917 177.300 -0.212 0.000 1.195 96 P CA 0.035 62.989 63.100 -0.243 0.000 0.768 96 P CB 0.754 32.431 31.700 -0.037 0.000 0.838 97 K N 2.924 123.246 120.400 -0.129 0.000 2.089 97 K HA -0.260 4.059 4.320 -0.001 0.000 0.210 97 K C 1.369 177.942 176.600 -0.044 0.000 1.048 97 K CA 2.033 58.273 56.287 -0.079 0.000 0.926 97 K CB -0.381 32.107 32.500 -0.020 0.000 0.714 97 K HN 0.396 nan 8.250 nan 0.000 0.448 98 E N -0.035 120.152 120.200 -0.022 0.000 2.085 98 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 98 E C 1.968 178.571 176.600 0.005 0.000 0.994 98 E CA 1.395 57.797 56.400 0.003 0.000 0.801 98 E CB -0.530 29.179 29.700 0.014 0.000 0.743 98 E HN 0.423 nan 8.360 nan 0.000 0.453 99 A N 0.689 123.496 122.820 -0.022 0.000 1.940 99 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 99 A C 1.919 179.497 177.584 -0.010 0.000 1.176 99 A CA 1.268 53.293 52.037 -0.020 0.000 0.631 99 A CB -0.564 18.401 19.000 -0.059 0.000 0.814 99 A HN 0.211 nan 8.150 nan 0.000 0.446 100 L N 0.097 121.302 121.223 -0.030 0.000 2.610 100 L HA 0.068 4.408 4.340 -0.001 0.000 0.232 100 L C 0.913 177.847 176.870 0.106 0.000 1.149 100 L CA 0.757 55.603 54.840 0.010 0.000 0.872 100 L CB -0.535 41.507 42.059 -0.029 0.000 0.992 100 L HN 0.668 nan 8.230 nan 0.000 0.447 101 E N -2.468 117.800 120.200 0.114 0.000 2.392 101 E HA 0.650 4.999 4.350 -0.001 0.000 0.269 101 E C 0.331 177.078 176.600 0.245 0.000 0.924 101 E CA -0.490 56.023 56.400 0.188 0.000 0.784 101 E CB 1.671 31.413 29.700 0.070 0.000 1.292 101 E HN -0.051 nan 8.360 nan 0.000 0.447 102 G N 1.243 110.279 108.800 0.393 0.000 2.562 102 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.250 102 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.250 102 G C -0.075 174.896 174.900 0.118 0.000 1.269 102 G CA -0.024 45.216 45.100 0.232 0.000 0.919 102 G HN 1.295 nan 8.290 nan 0.000 0.574 103 S N -1.144 114.583 115.700 0.045 0.000 2.747 103 S HA 0.713 5.182 4.470 -0.001 0.000 0.300 103 S C 1.444 176.058 174.600 0.022 0.000 1.121 103 S CA -0.019 58.179 58.200 -0.004 0.000 0.995 103 S CB 1.842 65.040 63.200 -0.003 0.000 1.113 103 S HN 1.248 nan 8.310 nan 0.000 0.547 104 L N 0.334 121.573 121.223 0.027 0.000 2.109 104 L HA 0.035 4.374 4.340 -0.001 0.000 0.207 104 L C 2.170 179.060 176.870 0.034 0.000 1.086 104 L CA 1.080 55.947 54.840 0.045 0.000 0.760 104 L CB -0.695 41.402 42.059 0.062 0.000 0.910 104 L HN 0.783 nan 8.230 nan 0.000 0.437 105 L N -0.082 121.153 121.223 0.020 0.000 2.089 105 L HA -0.281 4.059 4.340 -0.001 0.000 0.213 105 L C 2.248 179.124 176.870 0.010 0.000 1.079 105 L CA 1.598 56.444 54.840 0.009 0.000 0.758 105 L CB -0.397 41.664 42.059 0.003 0.000 0.891 105 L HN 0.372 nan 8.230 nan 0.000 0.433 106 E N -1.248 118.964 120.200 0.020 0.000 2.435 106 E HA -0.009 4.340 4.350 -0.001 0.000 0.195 106 E C 0.472 177.088 176.600 0.027 0.000 1.029 106 E CA 0.028 56.441 56.400 0.022 0.000 0.865 106 E CB -0.087 29.631 29.700 0.030 0.000 0.833 106 E HN 0.388 nan 8.360 nan 0.000 0.510 107 T N 2.179 116.754 114.554 0.035 0.000 2.933 107 T HA 0.040 4.389 4.350 -0.001 0.000 0.306 107 T C 0.489 175.215 174.700 0.043 0.000 1.045 107 T CA -0.030 62.101 62.100 0.051 0.000 1.143 107 T CB 0.799 69.718 68.868 0.085 0.000 1.003 107 T HN 0.139 nan 8.240 nan 0.000 0.540 108 S N 2.206 117.938 115.700 0.054 0.000 2.669 108 S HA 0.333 4.802 4.470 -0.001 0.000 0.270 108 S C 1.289 175.932 174.600 0.072 0.000 1.225 108 S CA -1.038 57.189 58.200 0.045 0.000 0.991 108 S CB 1.307 64.534 63.200 0.044 0.000 0.987 108 S HN 0.754 nan 8.310 nan 0.000 0.552 109 K N 0.350 120.777 120.400 0.045 0.000 2.147 109 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 109 K C 2.199 178.886 176.600 0.144 0.000 1.049 109 K CA 1.383 57.707 56.287 0.062 0.000 0.936 109 K CB -0.493 32.016 32.500 0.015 0.000 0.722 109 K HN 0.583 nan 8.250 nan 0.000 0.446 110 S N -0.213 115.548 115.700 0.103 0.000 2.368 110 S HA -0.060 4.409 4.470 -0.001 0.000 0.224 110 S C 1.913 176.580 174.600 0.111 0.000 1.029 110 S CA 1.088 59.347 58.200 0.099 0.000 0.988 110 S CB -0.232 63.010 63.200 0.070 0.000 0.838 110 S HN 0.485 nan 8.310 nan 0.000 0.462 111 A N 0.483 123.366 122.820 0.106 0.000 1.930 111 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 111 A C 1.925 179.564 177.584 0.091 0.000 1.175 111 A CA 1.455 53.539 52.037 0.079 0.000 0.627 111 A CB -0.972 18.060 19.000 0.054 0.000 0.815 111 A HN 0.656 nan 8.150 nan 0.000 0.443 112 F N 1.719 121.670 119.950 0.001 0.000 2.046 112 F HA -0.234 4.292 4.527 -0.001 0.000 0.297 112 F C 2.077 177.885 175.800 0.014 0.000 1.123 112 F CA 2.240 60.241 58.000 0.001 0.000 1.199 112 F CB -0.290 38.711 39.000 0.002 0.000 0.972 112 F HN 0.219 nan 8.300 nan 0.000 0.474 113 N N -0.135 118.656 118.700 0.151 0.000 2.166 113 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 113 N C 1.824 177.320 175.510 -0.023 0.000 1.019 113 N CA 1.964 55.038 53.050 0.039 0.000 0.856 113 N CB -0.994 37.568 38.487 0.125 0.000 0.993 113 N HN 0.346 nan 8.380 nan 0.000 0.426 114 T N 1.187 115.757 114.554 0.027 0.000 2.708 114 T HA -0.038 4.311 4.350 -0.001 0.000 0.266 114 T C 2.028 176.751 174.700 0.038 0.000 1.037 114 T CA 1.377 63.519 62.100 0.071 0.000 1.146 114 T CB -0.336 68.615 68.868 0.137 0.000 0.865 114 T HN 0.344 nan 8.240 nan 0.000 0.435 115 A N 1.909 124.695 122.820 -0.056 0.000 1.883 115 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 115 A C 2.323 179.830 177.584 -0.128 0.000 1.186 115 A CA 1.535 53.505 52.037 -0.111 0.000 0.624 115 A CB -0.574 18.312 19.000 -0.190 0.000 0.822 115 A HN 0.309 nan 8.150 nan 0.000 0.444 116 M N -0.331 119.119 119.600 -0.250 0.000 2.099 116 M HA -0.109 4.370 4.480 -0.001 0.000 0.262 116 M C 1.960 178.244 176.300 -0.025 0.000 1.067 116 M CA 1.519 56.696 55.300 -0.205 0.000 1.124 116 M CB -1.649 30.731 32.600 -0.366 0.000 1.353 116 M HN 0.542 nan 8.290 nan 0.000 0.410 117 E N 0.249 120.453 120.200 0.007 0.000 2.031 117 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 117 E C 2.030 178.731 176.600 0.168 0.000 0.994 117 E CA 1.048 57.512 56.400 0.107 0.000 0.800 117 E CB -0.051 29.690 29.700 0.069 0.000 0.752 117 E HN 0.341 nan 8.360 nan 0.000 0.447 118 I N 0.910 121.566 120.570 0.144 0.000 2.439 118 I HA -0.126 4.043 4.170 -0.001 0.000 0.251 118 I C 2.007 178.235 176.117 0.184 0.000 1.139 118 I CA 1.124 62.529 61.300 0.176 0.000 1.438 118 I CB -0.774 37.345 38.000 0.198 0.000 1.085 118 I HN -0.045 nan 8.210 nan 0.000 0.427 119 S N -0.294 115.492 115.700 0.144 0.000 2.492 119 S HA 0.121 4.591 4.470 -0.001 0.000 0.218 119 S C 1.878 176.582 174.600 0.173 0.000 1.016 119 S CA 0.175 58.466 58.200 0.152 0.000 0.916 119 S CB 0.671 63.918 63.200 0.078 0.000 0.791 119 S HN 0.208 nan 8.310 nan 0.000 0.513 120 V N -0.818 119.168 119.914 0.120 0.000 3.054 120 V HA 0.150 4.269 4.120 -0.001 0.000 0.227 120 V C 1.538 177.657 176.094 0.041 0.000 1.252 120 V CA 0.211 62.554 62.300 0.072 0.000 1.279 120 V CB -0.766 31.084 31.823 0.045 0.000 1.118 120 V HN 0.396 nan 8.190 nan 0.000 0.504 121 Y N 2.676 122.973 120.300 -0.006 0.000 2.256 121 Y HA -0.262 4.287 4.550 -0.001 0.000 0.288 121 Y C 2.789 178.671 175.900 -0.030 0.000 1.155 121 Y CA 1.688 59.770 58.100 -0.030 0.000 1.203 121 Y CB -0.266 38.176 38.460 -0.029 0.000 0.980 121 Y HN 0.401 nan 8.280 nan 0.000 0.530 122 S N -0.513 115.196 115.700 0.015 0.000 2.419 122 S HA -0.229 4.241 4.470 -0.001 0.000 0.235 122 S C 1.959 176.510 174.600 -0.082 0.000 1.019 122 S CA 1.347 59.591 58.200 0.074 0.000 0.982 122 S CB -1.011 62.407 63.200 0.363 0.000 0.789 122 S HN 0.463 nan 8.310 nan 0.000 0.490 123 L N 1.381 122.418 121.223 -0.311 0.000 2.056 123 L HA 0.197 4.536 4.340 -0.001 0.000 0.207 123 L C 2.209 178.859 176.870 -0.368 0.000 1.078 123 L CA 1.362 55.858 54.840 -0.572 0.000 0.749 123 L CB -0.547 41.100 42.059 -0.685 0.000 0.901 123 L HN 0.337 nan 8.230 nan 0.000 0.433 124 I N -0.388 119.924 120.570 -0.430 0.000 2.113 124 I HA -0.312 3.857 4.170 -0.001 0.000 0.238 124 I C 2.540 178.359 176.117 -0.495 0.000 1.070 124 I CA 1.862 62.895 61.300 -0.445 0.000 1.332 124 I CB -0.393 37.269 38.000 -0.565 0.000 1.044 124 I HN 0.411 nan 8.210 nan 0.000 0.402 125 E N 1.065 120.811 120.200 -0.757 0.000 2.077 125 E HA -0.279 4.070 4.350 -0.001 0.000 0.193 125 E C 2.229 178.503 176.600 -0.543 0.000 0.989 125 E CA 1.272 57.240 56.400 -0.721 0.000 0.800 125 E CB -0.072 29.042 29.700 -0.977 0.000 0.746 125 E HN 0.290 nan 8.360 nan 0.000 0.452 126 L N 0.740 121.771 121.223 -0.320 0.000 2.042 126 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 126 L C 2.255 179.121 176.870 -0.006 0.000 1.076 126 L CA 2.204 57.071 54.840 0.045 0.000 0.749 126 L CB -0.805 41.389 42.059 0.226 0.000 0.893 126 L HN 0.132 nan 8.230 nan 0.000 0.432 127 T N -0.586 113.915 114.554 -0.088 0.000 2.812 127 T HA -0.137 4.212 4.350 -0.001 0.000 0.264 127 T C 1.818 176.476 174.700 -0.070 0.000 1.042 127 T CA 1.407 63.466 62.100 -0.067 0.000 1.140 127 T CB -0.348 68.467 68.868 -0.089 0.000 0.870 127 T HN 0.489 nan 8.240 nan 0.000 0.445 128 N N 0.366 118.994 118.700 -0.119 0.000 2.142 128 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 128 N C 1.699 177.176 175.510 -0.056 0.000 1.023 128 N CA 1.486 54.476 53.050 -0.099 0.000 0.852 128 N CB -0.020 38.386 38.487 -0.136 0.000 0.998 128 N HN 0.249 nan 8.380 nan 0.000 0.424 129 T N 1.625 116.145 114.554 -0.056 0.000 2.684 129 T HA -0.071 4.278 4.350 -0.001 0.000 0.267 129 T C 1.815 176.625 174.700 0.183 0.000 1.036 129 T CA 0.970 63.096 62.100 0.044 0.000 1.148 129 T CB -0.093 68.836 68.868 0.102 0.000 0.863 129 T HN 0.225 nan 8.240 nan 0.000 0.436 130 L N 0.543 121.839 121.223 0.122 0.000 2.591 130 L HA 0.206 4.545 4.340 -0.001 0.000 0.228 130 L C 2.363 179.255 176.870 0.037 0.000 1.133 130 L CA 0.222 55.115 54.840 0.089 0.000 0.880 130 L CB -0.351 41.724 42.059 0.027 0.000 1.033 130 L HN 0.199 nan 8.230 nan 0.000 0.450 131 K N 1.598 122.010 120.400 0.020 0.000 2.052 131 K HA -0.212 4.107 4.320 -0.001 0.000 0.215 131 K C -0.549 176.034 176.600 -0.027 0.000 1.053 131 K CA 1.947 58.215 56.287 -0.031 0.000 0.934 131 K CB -0.765 31.694 32.500 -0.069 0.000 0.717 131 K HN 0.146 nan 8.250 nan 0.000 0.450 132 P HA -0.137 nan 4.420 nan 0.000 0.221 132 P C 0.577 177.878 177.300 0.002 0.000 1.145 132 P CA 0.954 64.085 63.100 0.052 0.000 0.795 132 P CB 0.147 31.964 31.700 0.195 0.000 0.775 133 L N -2.258 118.935 121.223 -0.049 0.000 2.592 133 L HA 0.118 4.457 4.340 -0.001 0.000 0.227 133 L C 0.805 177.619 176.870 -0.093 0.000 1.127 133 L CA 0.292 55.054 54.840 -0.129 0.000 0.884 133 L CB -0.965 40.937 42.059 -0.260 0.000 1.065 133 L HN -0.046 nan 8.230 nan 0.000 0.457 134 L N 0.679 121.866 121.223 -0.060 0.000 2.319 134 L HA 0.174 4.513 4.340 -0.001 0.000 0.280 134 L C 0.435 177.293 176.870 -0.019 0.000 1.099 134 L CA -0.210 54.606 54.840 -0.040 0.000 0.828 134 L CB 0.276 42.318 42.059 -0.028 0.000 1.150 134 L HN 0.167 nan 8.230 nan 0.000 0.442 135 N N 2.109 120.803 118.700 -0.009 0.000 2.347 135 N HA 0.156 4.895 4.740 -0.001 0.000 0.253 135 N C -0.179 175.356 175.510 0.042 0.000 1.274 135 N CA -0.467 52.589 53.050 0.011 0.000 0.941 135 N CB 0.383 38.874 38.487 0.006 0.000 1.200 135 N HN 0.474 nan 8.380 nan 0.000 0.514 136 N N -0.090 118.645 118.700 0.058 0.000 2.453 136 N HA 0.154 4.893 4.740 -0.001 0.000 0.253 136 N C 1.272 176.823 175.510 0.068 0.000 1.252 136 N CA 0.722 53.830 53.050 0.095 0.000 0.917 136 N CB 0.227 38.759 38.487 0.075 0.000 1.117 136 N HN 0.716 nan 8.380 nan 0.000 0.442 137 G N -0.998 107.857 108.800 0.093 0.000 2.189 137 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.267 137 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.267 137 G C 0.365 175.295 174.900 0.051 0.000 0.975 137 G CA 0.548 45.681 45.100 0.054 0.000 0.644 137 G HN 0.926 nan 8.290 nan 0.000 0.537 138 A N -0.418 122.440 122.820 0.064 0.000 2.448 138 A HA 0.681 5.000 4.320 -0.001 0.000 0.239 138 A C 0.782 178.405 177.584 0.064 0.000 1.080 138 A CA 1.216 53.296 52.037 0.072 0.000 0.779 138 A CB 0.737 19.771 19.000 0.055 0.000 1.026 138 A HN 1.677 nan 8.150 nan 0.000 0.499 139 S N 0.101 115.856 115.700 0.092 0.000 2.532 139 S HA 0.557 5.026 4.470 -0.001 0.000 0.299 139 S C -1.075 173.582 174.600 0.095 0.000 1.105 139 S CA -0.546 57.690 58.200 0.060 0.000 1.018 139 S CB 0.993 64.197 63.200 0.006 0.000 1.021 139 S HN 0.816 nan 8.310 nan 0.000 0.483 140 V N 5.740 125.688 119.914 0.056 0.000 2.384 140 V HA 0.617 4.736 4.120 -0.001 0.000 0.287 140 V C -0.469 175.659 176.094 0.057 0.000 1.020 140 V CA -0.698 61.642 62.300 0.065 0.000 0.850 140 V CB 1.148 32.991 31.823 0.032 0.000 0.987 140 V HN 0.803 nan 8.190 nan 0.000 0.436 141 L N 4.705 125.982 121.223 0.090 0.000 2.362 141 L HA 0.896 5.235 4.340 -0.001 0.000 0.271 141 L C -0.208 176.740 176.870 0.130 0.000 1.002 141 L CA 0.498 55.389 54.840 0.086 0.000 0.818 141 L CB 2.329 44.434 42.059 0.077 0.000 1.298 141 L HN 0.734 nan 8.230 nan 0.000 0.420 142 T N 3.805 118.432 114.554 0.122 0.000 2.887 142 T HA 0.661 5.010 4.350 -0.001 0.000 0.292 142 T C -1.620 173.166 174.700 0.142 0.000 1.087 142 T CA -0.637 61.577 62.100 0.190 0.000 1.009 142 T CB 0.913 69.896 68.868 0.192 0.000 1.203 142 T HN 0.422 nan 8.240 nan 0.000 0.518 143 L N 2.606 123.925 121.223 0.160 0.000 2.329 143 L HA 0.701 5.040 4.340 -0.001 0.000 0.279 143 L C 0.336 177.284 176.870 0.130 0.000 1.014 143 L CA -0.329 54.583 54.840 0.121 0.000 0.814 143 L CB 1.372 43.498 42.059 0.111 0.000 1.257 143 L HN 0.747 nan 8.230 nan 0.000 0.424 144 S N 2.230 117.994 115.700 0.107 0.000 2.851 144 S HA 0.786 5.256 4.470 -0.001 0.000 0.317 144 S C -1.809 172.921 174.600 0.217 0.000 1.144 144 S CA -0.278 58.007 58.200 0.141 0.000 0.862 144 S CB 1.839 65.076 63.200 0.062 0.000 1.259 144 S HN 0.439 nan 8.310 nan 0.000 0.564 145 Y N 0.424 120.760 120.300 0.059 0.000 2.552 145 Y HA 0.413 4.962 4.550 -0.001 0.000 0.337 145 Y C 0.335 176.276 175.900 0.068 0.000 1.094 145 Y CA -0.834 57.287 58.100 0.036 0.000 1.028 145 Y CB 0.743 39.172 38.460 -0.051 0.000 1.321 145 Y HN 0.598 nan 8.280 nan 0.000 0.456 146 L N 2.874 123.789 121.223 -0.513 0.000 2.270 146 L HA -0.185 4.154 4.340 -0.001 0.000 0.217 146 L C 1.809 178.486 176.870 -0.322 0.000 1.107 146 L CA 2.119 56.790 54.840 -0.283 0.000 0.772 146 L CB -0.468 41.410 42.059 -0.302 0.000 0.902 146 L HN 1.072 nan 8.230 nan 0.000 0.439 147 G N -1.176 107.279 108.800 -0.574 0.000 2.586 147 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.215 147 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.215 147 G C 1.624 176.617 174.900 0.156 0.000 1.128 147 G CA 0.867 45.867 45.100 -0.166 0.000 0.774 147 G HN 0.597 nan 8.290 nan 0.000 0.543 148 S N 0.190 115.976 115.700 0.143 0.000 2.387 148 S HA -0.094 4.376 4.470 -0.001 0.000 0.226 148 S C 2.105 176.782 174.600 0.129 0.000 1.026 148 S CA 1.784 60.086 58.200 0.169 0.000 0.972 148 S CB -0.384 62.903 63.200 0.145 0.000 0.814 148 S HN 0.453 nan 8.310 nan 0.000 0.477 149 T N -2.489 112.129 114.554 0.106 0.000 3.003 149 T HA 0.430 4.779 4.350 -0.001 0.000 0.261 149 T C 0.235 174.988 174.700 0.089 0.000 1.003 149 T CA -0.472 61.689 62.100 0.101 0.000 0.917 149 T CB 0.252 69.187 68.868 0.112 0.000 1.084 149 T HN 0.027 nan 8.240 nan 0.000 0.522 150 K N 0.920 121.365 120.400 0.074 0.000 2.482 150 K HA 0.372 4.691 4.320 -0.001 0.000 0.257 150 K C -1.741 174.918 176.600 0.098 0.000 0.969 150 K CA -0.911 55.423 56.287 0.077 0.000 0.842 150 K CB 2.256 34.779 32.500 0.040 0.000 1.359 150 K HN 0.257 nan 8.250 nan 0.000 0.441 151 Y N 2.505 122.820 120.300 0.024 0.000 2.402 151 Y HA 0.226 4.775 4.550 -0.002 0.000 0.333 151 Y C -0.615 175.300 175.900 0.025 0.000 1.076 151 Y CA 0.056 58.176 58.100 0.034 0.000 1.299 151 Y CB 0.577 39.044 38.460 0.012 0.000 1.197 151 Y HN 0.298 nan 8.280 nan 0.000 0.517 152 M N 5.872 125.064 119.600 -0.680 0.000 2.395 152 M HA 0.393 4.873 4.480 -0.001 0.000 0.307 152 M C -0.299 175.566 176.300 -0.726 0.000 1.091 152 M CA -1.127 53.867 55.300 -0.511 0.000 0.919 152 M CB 1.398 33.874 32.600 -0.207 0.000 1.662 152 M HN 0.816 nan 8.290 nan 0.000 0.440 153 A N 2.327 124.879 122.820 -0.446 0.000 2.567 153 A HA 0.023 4.343 4.320 -0.001 0.000 0.263 153 A C 0.284 177.948 177.584 0.134 0.000 1.030 153 A CA 0.696 52.672 52.037 -0.102 0.000 0.833 153 A CB -1.124 17.913 19.000 0.061 0.000 0.924 153 A HN 0.990 nan 8.150 nan 0.000 0.518 154 H N -0.337 118.715 119.070 -0.030 0.000 2.884 154 H HA -0.266 4.289 4.556 -0.001 0.000 0.289 154 H C 0.392 175.778 175.328 0.096 0.000 1.142 154 H CA 1.698 57.784 56.048 0.063 0.000 1.158 154 H CB -2.287 27.515 29.762 0.067 0.000 1.325 154 H HN 0.820 nan 8.280 nan 0.000 0.366 155 Y N 0.672 120.966 120.300 -0.010 0.000 2.293 155 Y HA -0.231 4.319 4.550 -0.001 0.000 0.291 155 Y C 1.620 177.538 175.900 0.030 0.000 1.137 155 Y CA 1.702 59.818 58.100 0.026 0.000 1.202 155 Y CB -0.075 38.412 38.460 0.045 0.000 0.990 155 Y HN 0.579 nan 8.280 nan 0.000 0.537 156 N N -1.646 117.099 118.700 0.075 0.000 1.194 156 N HA -0.414 4.326 4.740 -0.001 0.000 0.131 156 N C 1.006 176.506 175.510 -0.016 0.000 0.688 156 N CA 1.534 54.606 53.050 0.036 0.000 0.927 156 N CB -1.453 37.047 38.487 0.021 0.000 1.224 156 N HN 0.205 nan 8.380 nan 0.000 0.529 157 V N 0.361 120.248 119.914 -0.045 0.000 2.594 157 V HA -0.132 3.987 4.120 -0.001 0.000 0.253 157 V C 2.137 178.144 176.094 -0.145 0.000 1.069 157 V CA 2.396 64.677 62.300 -0.032 0.000 1.082 157 V CB -0.328 31.491 31.823 -0.008 0.000 0.680 157 V HN 0.498 nan 8.190 nan 0.000 0.469 158 M N 0.807 120.208 119.600 -0.332 0.000 2.476 158 M HA 0.129 4.608 4.480 -0.001 0.000 0.262 158 M C 1.777 177.852 176.300 -0.376 0.000 1.079 158 M CA 1.682 56.679 55.300 -0.505 0.000 1.104 158 M CB -0.882 31.144 32.600 -0.957 0.000 1.409 158 M HN 0.309 nan 8.290 nan 0.000 0.467 159 G N -0.565 108.131 108.800 -0.172 0.000 2.408 159 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.215 159 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.215 159 G C 1.243 176.232 174.900 0.148 0.000 1.156 159 G CA 0.447 45.689 45.100 0.238 0.000 0.793 159 G HN 0.412 nan 8.290 nan 0.000 0.535 160 L N 1.349 122.619 121.223 0.079 0.000 2.056 160 L HA 0.171 4.511 4.340 -0.001 0.000 0.207 160 L C 3.232 180.130 176.870 0.046 0.000 1.078 160 L CA 1.634 56.527 54.840 0.088 0.000 0.749 160 L CB -0.839 41.293 42.059 0.122 0.000 0.901 160 L HN 0.251 nan 8.230 nan 0.000 0.433 161 A N -0.674 122.136 122.820 -0.017 0.000 1.865 161 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 161 A C 2.292 179.905 177.584 0.049 0.000 1.191 161 A CA 1.583 53.603 52.037 -0.028 0.000 0.623 161 A CB -0.414 18.542 19.000 -0.073 0.000 0.826 161 A HN 0.231 nan 8.150 nan 0.000 0.444 162 K N 0.015 120.476 120.400 0.102 0.000 2.147 162 K HA -0.042 4.278 4.320 -0.001 0.000 0.205 162 K C 2.193 178.868 176.600 0.126 0.000 1.049 162 K CA 1.317 57.697 56.287 0.155 0.000 0.936 162 K CB -0.911 31.755 32.500 0.276 0.000 0.722 162 K HN 0.483 nan 8.250 nan 0.000 0.446 163 A N 1.424 124.318 122.820 0.122 0.000 1.902 163 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 163 A C 2.428 180.067 177.584 0.092 0.000 1.181 163 A CA 2.056 54.157 52.037 0.107 0.000 0.623 163 A CB -0.602 18.465 19.000 0.111 0.000 0.818 163 A HN 0.290 nan 8.150 nan 0.000 0.443 164 A N -0.664 122.205 122.820 0.081 0.000 1.930 164 A HA 0.001 4.321 4.320 -0.001 0.000 0.217 164 A C 2.120 179.745 177.584 0.068 0.000 1.175 164 A CA 1.633 53.712 52.037 0.071 0.000 0.627 164 A CB -0.571 18.458 19.000 0.048 0.000 0.815 164 A HN 0.647 nan 8.150 nan 0.000 0.443 165 L N 0.168 121.430 121.223 0.065 0.000 2.046 165 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 165 L C 2.140 179.044 176.870 0.056 0.000 1.077 165 L CA 2.352 57.226 54.840 0.057 0.000 0.747 165 L CB -0.502 41.604 42.059 0.078 0.000 0.896 165 L HN 0.516 nan 8.230 nan 0.000 0.432 166 E N -1.495 118.743 120.200 0.063 0.000 2.152 166 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 166 E C 2.221 178.858 176.600 0.062 0.000 0.983 166 E CA 1.048 57.477 56.400 0.048 0.000 0.818 166 E CB -0.115 29.609 29.700 0.040 0.000 0.758 166 E HN 0.514 nan 8.360 nan 0.000 0.467 167 S N 0.508 116.266 115.700 0.096 0.000 2.368 167 S HA -0.099 4.370 4.470 -0.001 0.000 0.224 167 S C 2.106 176.842 174.600 0.227 0.000 1.029 167 S CA 0.993 59.289 58.200 0.159 0.000 0.988 167 S CB -0.073 63.238 63.200 0.186 0.000 0.838 167 S HN 0.320 nan 8.310 nan 0.000 0.462 168 A N 0.888 123.798 122.820 0.151 0.000 1.902 168 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 168 A C 2.315 179.957 177.584 0.097 0.000 1.181 168 A CA 1.711 53.826 52.037 0.130 0.000 0.623 168 A CB -1.108 17.913 19.000 0.035 0.000 0.818 168 A HN 0.439 nan 8.150 nan 0.000 0.443 169 V N 0.056 119.999 119.914 0.049 0.000 2.392 169 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 169 V C 2.695 178.792 176.094 0.006 0.000 1.059 169 V CA 2.361 64.671 62.300 0.016 0.000 1.051 169 V CB -0.766 31.061 31.823 0.007 0.000 0.658 169 V HN 0.543 nan 8.190 nan 0.000 0.455 170 R N -1.591 118.907 120.500 -0.003 0.000 2.073 170 R HA -0.120 4.219 4.340 -0.001 0.000 0.229 170 R C 2.303 178.507 176.300 -0.159 0.000 1.120 170 R CA 1.736 57.775 56.100 -0.101 0.000 0.967 170 R CB -0.401 29.798 30.300 -0.169 0.000 0.862 170 R HN 0.517 nan 8.270 nan 0.000 0.436 171 Y N 0.870 121.165 120.300 -0.009 0.000 2.263 171 Y HA -0.104 4.445 4.550 -0.001 0.000 0.292 171 Y C 2.220 178.111 175.900 -0.015 0.000 1.130 171 Y CA 0.973 59.067 58.100 -0.010 0.000 1.179 171 Y CB -0.133 38.323 38.460 -0.007 0.000 0.998 171 Y HN -0.022 nan 8.280 nan 0.000 0.532 172 L N -1.056 120.235 121.223 0.113 0.000 2.141 172 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 172 L C 2.617 179.500 176.870 0.022 0.000 1.094 172 L CA 0.921 55.790 54.840 0.049 0.000 0.763 172 L CB -0.731 41.334 42.059 0.010 0.000 0.908 172 L HN 0.229 nan 8.230 nan 0.000 0.437 173 A N -0.313 122.507 122.820 0.001 0.000 1.933 173 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 173 A C 2.282 179.853 177.584 -0.022 0.000 1.175 173 A CA 1.619 53.645 52.037 -0.017 0.000 0.628 173 A CB -0.608 18.371 19.000 -0.036 0.000 0.814 173 A HN 0.211 nan 8.150 nan 0.000 0.444 174 V N 0.330 120.226 119.914 -0.029 0.000 2.379 174 V HA -0.170 3.950 4.120 -0.001 0.000 0.245 174 V C 2.078 178.171 176.094 -0.002 0.000 1.044 174 V CA 1.996 64.277 62.300 -0.032 0.000 1.036 174 V CB -0.719 31.074 31.823 -0.050 0.000 0.664 174 V HN 0.460 nan 8.190 nan 0.000 0.453 175 D N 0.469 120.889 120.400 0.033 0.000 2.117 175 D HA -0.093 4.546 4.640 -0.001 0.000 0.197 175 D C 1.928 178.280 176.300 0.087 0.000 0.987 175 D CA 1.403 55.436 54.000 0.056 0.000 0.829 175 D CB -0.061 40.777 40.800 0.063 0.000 0.961 175 D HN 0.359 nan 8.370 nan 0.000 0.460 176 L N -0.132 121.136 121.223 0.075 0.000 2.567 176 L HA 0.220 4.559 4.340 -0.001 0.000 0.225 176 L C 2.347 179.256 176.870 0.065 0.000 1.119 176 L CA 0.217 55.129 54.840 0.121 0.000 0.871 176 L CB 0.015 42.110 42.059 0.061 0.000 1.036 176 L HN -0.019 nan 8.230 nan 0.000 0.459 177 G N 0.660 109.455 108.800 -0.008 0.000 2.422 177 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 177 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 177 G C 1.600 176.394 174.900 -0.177 0.000 1.140 177 G CA 0.359 45.423 45.100 -0.060 0.000 0.775 177 G HN 0.317 nan 8.290 nan 0.000 0.545 178 K N -0.062 120.199 120.400 -0.232 0.000 2.211 178 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 178 K C 1.441 177.641 176.600 -0.667 0.000 1.047 178 K CA 1.016 57.045 56.287 -0.429 0.000 0.935 178 K CB -0.150 32.081 32.500 -0.448 0.000 0.728 178 K HN 0.401 nan 8.250 nan 0.000 0.452 179 H N -0.072 118.838 119.070 -0.267 0.000 2.519 179 H HA 0.120 4.675 4.556 -0.001 0.000 0.289 179 H C -0.249 174.995 175.328 -0.139 0.000 1.040 179 H CA 0.124 56.049 56.048 -0.205 0.000 1.165 179 H CB 0.068 29.794 29.762 -0.061 0.000 1.462 179 H HN 0.309 nan 8.280 nan 0.000 0.555 180 H N -1.093 118.004 119.070 0.046 0.000 3.047 180 H HA -0.155 4.400 4.556 -0.001 0.000 0.263 180 H C 0.313 175.658 175.328 0.029 0.000 1.168 180 H CA 0.741 56.803 56.048 0.023 0.000 1.152 180 H CB -2.109 27.663 29.762 0.017 0.000 1.278 180 H HN 0.394 nan 8.280 nan 0.000 0.339 181 I N 1.515 122.145 120.570 0.099 0.000 2.440 181 I HA 0.268 4.437 4.170 -0.001 0.000 0.294 181 I C 0.967 177.106 176.117 0.035 0.000 0.995 181 I CA -0.277 61.066 61.300 0.071 0.000 1.306 181 I CB 1.296 39.335 38.000 0.065 0.000 1.407 181 I HN -0.077 nan 8.210 nan 0.000 0.501 182 R N 4.409 124.922 120.500 0.021 0.000 2.604 182 R HA 0.776 5.116 4.340 -0.001 0.000 0.287 182 R C -1.338 174.960 176.300 -0.002 0.000 0.970 182 R CA -0.864 55.234 56.100 -0.003 0.000 0.946 182 R CB 2.221 32.504 30.300 -0.028 0.000 1.127 182 R HN 0.342 nan 8.270 nan 0.000 0.473 183 V N 2.027 121.934 119.914 -0.011 0.000 2.623 183 V HA 0.406 4.525 4.120 -0.001 0.000 0.304 183 V C -0.774 175.312 176.094 -0.013 0.000 1.054 183 V CA -0.925 61.371 62.300 -0.007 0.000 0.882 183 V CB 1.814 33.633 31.823 -0.007 0.000 1.002 183 V HN 0.867 nan 8.190 nan 0.000 0.424 184 N N 1.357 120.054 118.700 -0.005 0.000 2.774 184 N HA 0.906 5.645 4.740 -0.001 0.000 0.264 184 N C -1.052 174.467 175.510 0.015 0.000 1.415 184 N CA -0.625 52.422 53.050 -0.004 0.000 0.815 184 N CB 2.206 40.685 38.487 -0.014 0.000 1.514 184 N HN 0.928 nan 8.380 nan 0.000 0.523 185 A N 0.703 123.530 122.820 0.012 0.000 2.359 185 A HA 0.572 4.891 4.320 -0.001 0.000 0.303 185 A C -1.468 176.120 177.584 0.006 0.000 1.066 185 A CA -0.474 51.572 52.037 0.015 0.000 0.730 185 A CB 0.637 19.634 19.000 -0.005 0.000 1.211 185 A HN 0.633 nan 8.150 nan 0.000 0.439 186 L N 2.614 123.857 121.223 0.033 0.000 2.257 186 L HA 0.510 4.849 4.340 -0.001 0.000 0.290 186 L C 0.231 177.081 176.870 -0.035 0.000 1.044 186 L CA -0.239 54.619 54.840 0.030 0.000 0.810 186 L CB 1.430 43.543 42.059 0.089 0.000 1.193 186 L HN 0.642 nan 8.230 nan 0.000 0.425 187 S N 4.678 120.269 115.700 -0.180 0.000 2.592 187 S HA 0.558 5.027 4.470 -0.001 0.000 0.305 187 S C 0.223 174.831 174.600 0.012 0.000 1.118 187 S CA -0.617 57.468 58.200 -0.191 0.000 1.075 187 S CB 0.274 63.032 63.200 -0.737 0.000 1.107 187 S HN 0.735 nan 8.310 nan 0.000 0.503 188 A N 3.799 126.691 122.820 0.119 0.000 2.332 188 A HA 0.708 5.027 4.320 -0.001 0.000 0.258 188 A C 0.886 178.635 177.584 0.274 0.000 1.087 188 A CA -0.163 51.972 52.037 0.164 0.000 0.802 188 A CB 0.078 19.155 19.000 0.128 0.000 1.042 188 A HN 0.845 nan 8.150 nan 0.000 0.489 189 G N 0.066 109.006 108.800 0.234 0.000 2.562 189 G HA2 0.529 4.488 3.960 -0.001 0.000 0.275 189 G HA3 0.529 4.488 3.960 -0.001 0.000 0.275 189 G C -2.735 172.275 174.900 0.183 0.000 1.196 189 G CA -1.380 43.870 45.100 0.250 0.000 0.908 189 G HN 0.553 nan 8.290 nan 0.000 0.524 190 P HA 0.196 nan 4.420 nan 0.000 0.264 190 P C -0.446 176.973 177.300 0.199 0.000 1.183 190 P CA 0.319 63.481 63.100 0.104 0.000 0.763 190 P CB 0.641 32.242 31.700 -0.164 0.000 0.807 191 I N 1.275 122.060 120.570 0.358 0.000 2.775 191 I HA 0.388 4.558 4.170 -0.001 0.000 0.295 191 I C -0.645 175.602 176.117 0.216 0.000 1.287 191 I CA -1.533 59.917 61.300 0.250 0.000 1.029 191 I CB 2.093 40.177 38.000 0.139 0.000 1.282 191 I HN 0.054 nan 8.210 nan 0.000 0.426 192 R N 4.772 125.385 120.500 0.188 0.000 2.404 192 R HA 0.415 4.754 4.340 -0.001 0.000 0.315 192 R C -0.855 175.435 176.300 -0.017 0.000 1.032 192 R CA 0.741 56.880 56.100 0.064 0.000 0.992 192 R CB -0.044 30.316 30.300 0.099 0.000 0.959 192 R HN 0.732 nan 8.270 nan 0.000 0.428 193 T N 0.821 115.308 114.554 -0.112 0.000 2.778 193 T HA 0.234 4.583 4.350 -0.001 0.000 0.293 193 T C 0.558 175.192 174.700 -0.109 0.000 1.144 193 T CA -0.697 61.355 62.100 -0.080 0.000 1.010 193 T CB 0.588 69.417 68.868 -0.066 0.000 1.325 193 T HN 0.339 nan 8.240 nan 0.000 0.515 194 L N 1.460 122.642 121.223 -0.069 0.000 2.012 194 L HA 0.162 4.501 4.340 -0.001 0.000 0.210 194 L C 2.777 179.600 176.870 -0.078 0.000 1.073 194 L CA 2.787 57.592 54.840 -0.059 0.000 0.748 194 L CB -1.428 40.612 42.059 -0.031 0.000 0.891 194 L HN 0.935 nan 8.230 nan 0.000 0.431 195 A N -0.878 121.895 122.820 -0.079 0.000 1.873 195 A HA -0.203 4.116 4.320 -0.001 0.000 0.215 195 A C 2.481 179.945 177.584 -0.201 0.000 1.186 195 A CA 2.140 54.125 52.037 -0.087 0.000 0.616 195 A CB -1.215 17.755 19.000 -0.050 0.000 0.823 195 A HN 0.671 nan 8.150 nan 0.000 0.442 196 S N 0.697 116.188 115.700 -0.349 0.000 2.382 196 S HA -0.186 4.283 4.470 -0.001 0.000 0.228 196 S C 2.054 176.254 174.600 -0.666 0.000 1.027 196 S CA 1.821 59.557 58.200 -0.772 0.000 0.991 196 S CB -1.009 61.442 63.200 -1.249 0.000 0.823 196 S HN 0.979 nan 8.310 nan 0.000 0.469 197 S N 1.268 116.753 115.700 -0.358 0.000 2.469 197 S HA 0.111 4.580 4.470 -0.001 0.000 0.238 197 S C 1.840 176.376 174.600 -0.107 0.000 0.998 197 S CA 0.734 58.827 58.200 -0.179 0.000 0.957 197 S CB -1.064 62.077 63.200 -0.097 0.000 0.764 197 S HN 0.686 nan 8.310 nan 0.000 0.514 198 G N 0.650 109.380 108.800 -0.117 0.000 2.880 198 G HA2 0.326 4.285 3.960 -0.001 0.000 0.209 198 G HA3 0.326 4.285 3.960 -0.001 0.000 0.209 198 G C 0.442 175.314 174.900 -0.046 0.000 1.157 198 G CA -0.335 44.730 45.100 -0.058 0.000 0.779 198 G HN 0.529 nan 8.290 nan 0.000 0.539 199 I N 1.584 122.114 120.570 -0.067 0.000 2.472 199 I HA 0.393 4.563 4.170 -0.001 0.000 0.290 199 I C 0.859 177.020 176.117 0.073 0.000 1.016 199 I CA -0.929 60.377 61.300 0.010 0.000 1.348 199 I CB 1.605 39.633 38.000 0.048 0.000 1.417 199 I HN 0.037 nan 8.210 nan 0.000 0.521 200 A N 4.070 126.924 122.820 0.057 0.000 2.498 200 A HA 0.159 4.478 4.320 -0.001 0.000 0.239 200 A C 0.608 178.232 177.584 0.068 0.000 1.068 200 A CA 0.104 52.164 52.037 0.038 0.000 0.766 200 A CB -0.275 18.712 19.000 -0.022 0.000 1.003 200 A HN 1.040 nan 8.150 nan 0.000 0.497 201 D N -0.230 120.206 120.400 0.059 0.000 2.845 201 D HA -0.332 4.308 4.640 -0.001 0.000 0.229 201 D C 0.003 176.359 176.300 0.094 0.000 1.170 201 D CA 1.533 55.569 54.000 0.060 0.000 0.717 201 D CB -2.263 38.540 40.800 0.006 0.000 1.073 201 D HN 0.563 nan 8.370 nan 0.000 0.424 202 F N 0.150 120.103 119.950 0.005 0.000 2.333 202 F HA -0.038 4.488 4.527 -0.001 0.000 0.300 202 F C 2.331 178.147 175.800 0.027 0.000 1.083 202 F CA 0.903 58.907 58.000 0.006 0.000 1.395 202 F CB 0.009 39.006 39.000 -0.005 0.000 1.056 202 F HN -0.091 nan 8.300 nan 0.000 0.529 203 R N -0.145 120.422 120.500 0.111 0.000 2.120 203 R HA -0.158 4.182 4.340 -0.001 0.000 0.234 203 R C 2.285 178.594 176.300 0.014 0.000 1.123 203 R CA 1.327 57.465 56.100 0.063 0.000 0.975 203 R CB -0.606 29.756 30.300 0.102 0.000 0.866 203 R HN 0.318 nan 8.270 nan 0.000 0.446 204 M N -0.276 119.340 119.600 0.025 0.000 2.123 204 M HA -0.056 4.423 4.480 -0.001 0.000 0.263 204 M C 1.812 178.115 176.300 0.005 0.000 1.069 204 M CA 1.682 57.033 55.300 0.085 0.000 1.133 204 M CB -0.261 32.385 32.600 0.077 0.000 1.356 204 M HN 0.122 nan 8.290 nan 0.000 0.415 205 I N 0.540 121.017 120.570 -0.155 0.000 2.264 205 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 205 I C 2.326 178.278 176.117 -0.274 0.000 1.111 205 I CA 0.821 61.985 61.300 -0.227 0.000 1.382 205 I CB -0.587 37.204 38.000 -0.347 0.000 1.060 205 I HN 0.278 nan 8.210 nan 0.000 0.418 206 L N 1.008 121.970 121.223 -0.434 0.000 2.017 206 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 206 L C 2.441 179.265 176.870 -0.078 0.000 1.073 206 L CA 1.919 56.562 54.840 -0.327 0.000 0.745 206 L CB -0.608 41.261 42.059 -0.316 0.000 0.894 206 L HN 0.071 nan 8.230 nan 0.000 0.432 207 K N -2.128 118.296 120.400 0.041 0.000 2.063 207 K HA -0.255 4.064 4.320 -0.001 0.000 0.208 207 K C 1.987 178.745 176.600 0.263 0.000 1.048 207 K CA 1.863 58.266 56.287 0.193 0.000 0.928 207 K CB -0.467 32.235 32.500 0.337 0.000 0.713 207 K HN 0.314 nan 8.250 nan 0.000 0.442 208 W N 2.120 123.423 121.300 0.005 0.000 2.363 208 W HA -0.140 4.519 4.660 -0.000 0.000 0.296 208 W C 1.647 178.105 176.519 -0.102 0.000 1.212 208 W CA 1.506 58.767 57.345 -0.139 0.000 1.260 208 W CB -0.328 28.911 29.460 -0.368 0.000 1.131 208 W HN 0.104 nan 8.180 nan 0.000 0.530 209 N N -0.339 118.291 118.700 -0.117 0.000 2.171 209 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 209 N C 1.668 177.111 175.510 -0.112 0.000 1.021 209 N CA 1.652 54.533 53.050 -0.281 0.000 0.854 209 N CB -0.548 37.723 38.487 -0.360 0.000 0.994 209 N HN 0.228 nan 8.380 nan 0.000 0.426 210 E N 0.510 120.677 120.200 -0.055 0.000 2.049 210 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 210 E C 1.572 178.164 176.600 -0.013 0.000 1.007 210 E CA 1.244 57.636 56.400 -0.013 0.000 0.809 210 E CB -0.099 29.611 29.700 0.016 0.000 0.749 210 E HN 0.365 nan 8.360 nan 0.000 0.450 211 I N 0.784 121.347 120.570 -0.012 0.000 2.617 211 I HA -0.152 4.018 4.170 -0.001 0.000 0.256 211 I C 1.860 177.922 176.117 -0.092 0.000 1.167 211 I CA 0.493 61.792 61.300 -0.002 0.000 1.469 211 I CB -0.152 37.918 38.000 0.117 0.000 1.098 211 I HN 0.118 nan 8.210 nan 0.000 0.436 212 N N 1.015 119.582 118.700 -0.221 0.000 2.356 212 N HA 0.152 4.891 4.740 -0.001 0.000 0.178 212 N C 0.725 176.203 175.510 -0.053 0.000 1.075 212 N CA 0.118 53.019 53.050 -0.248 0.000 0.889 212 N CB 0.447 38.566 38.487 -0.613 0.000 0.999 212 N HN 0.130 nan 8.380 nan 0.000 0.464 213 A N 2.007 124.862 122.820 0.059 0.000 2.445 213 A HA 0.228 4.547 4.320 -0.001 0.000 0.242 213 A C -1.295 176.286 177.584 -0.004 0.000 1.075 213 A CA -0.830 51.269 52.037 0.104 0.000 0.777 213 A CB 0.307 19.375 19.000 0.114 0.000 1.013 213 A HN -0.057 nan 8.150 nan 0.000 0.493 214 P HA -0.116 nan 4.420 nan 0.000 0.215 214 P C 0.960 178.245 177.300 -0.025 0.000 1.153 214 P CA 1.084 64.153 63.100 -0.052 0.000 0.853 214 P CB 0.042 31.693 31.700 -0.081 0.000 0.788 215 L N -1.332 119.886 121.223 -0.008 0.000 2.650 215 L HA 0.092 4.431 4.340 -0.001 0.000 0.235 215 L C 0.314 177.183 176.870 -0.002 0.000 1.149 215 L CA 0.051 54.890 54.840 -0.001 0.000 0.887 215 L CB -0.736 41.330 42.059 0.012 0.000 1.021 215 L HN -0.040 nan 8.230 nan 0.000 0.441 216 R N 1.651 122.149 120.500 -0.005 0.000 3.092 216 R HA -0.223 4.117 4.340 -0.001 0.000 0.245 216 R C -0.353 175.943 176.300 -0.007 0.000 0.881 216 R CA 0.784 56.879 56.100 -0.009 0.000 0.614 216 R CB -1.796 28.493 30.300 -0.018 0.000 1.128 216 R HN 0.551 nan 8.270 nan 0.000 0.483 217 K N -1.437 118.965 120.400 0.003 0.000 2.736 217 K HA 0.274 4.593 4.320 -0.001 0.000 0.290 217 K C -1.409 175.202 176.600 0.017 0.000 1.033 217 K CA -1.124 55.168 56.287 0.008 0.000 0.852 217 K CB 0.822 33.328 32.500 0.010 0.000 1.494 217 K HN -0.072 nan 8.250 nan 0.000 0.378 218 N N 0.639 119.351 118.700 0.020 0.000 2.493 218 N HA 0.300 5.039 4.740 -0.001 0.000 0.275 218 N C -0.322 175.215 175.510 0.046 0.000 1.186 218 N CA -0.404 52.664 53.050 0.029 0.000 0.978 218 N CB 1.552 40.058 38.487 0.031 0.000 1.184 218 N HN 0.527 nan 8.380 nan 0.000 0.487 219 V N -0.927 119.023 119.914 0.061 0.000 2.775 219 V HA 0.428 4.547 4.120 -0.001 0.000 0.299 219 V C 0.755 176.891 176.094 0.070 0.000 1.062 219 V CA -0.830 61.510 62.300 0.068 0.000 1.063 219 V CB 0.719 32.592 31.823 0.082 0.000 0.994 219 V HN 0.724 nan 8.190 nan 0.000 0.483 220 S N 3.904 119.644 115.700 0.065 0.000 2.632 220 S HA 0.400 4.869 4.470 -0.001 0.000 0.271 220 S C 0.709 175.356 174.600 0.078 0.000 1.260 220 S CA -0.341 57.900 58.200 0.069 0.000 1.010 220 S CB 1.408 64.644 63.200 0.060 0.000 0.965 220 S HN 0.999 nan 8.310 nan 0.000 0.534 221 L N 1.137 122.412 121.223 0.087 0.000 2.079 221 L HA -0.039 4.301 4.340 -0.001 0.000 0.210 221 L C 2.539 179.461 176.870 0.087 0.000 1.081 221 L CA 2.171 57.070 54.840 0.099 0.000 0.752 221 L CB -1.033 41.101 42.059 0.124 0.000 0.896 221 L HN 1.029 nan 8.230 nan 0.000 0.433 222 E N -0.637 119.609 120.200 0.077 0.000 2.077 222 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 222 E C 1.966 178.604 176.600 0.063 0.000 0.989 222 E CA 1.465 57.904 56.400 0.064 0.000 0.800 222 E CB -0.070 29.666 29.700 0.059 0.000 0.746 222 E HN 0.642 nan 8.360 nan 0.000 0.452 223 E N -0.179 120.060 120.200 0.064 0.000 2.077 223 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 223 E C 2.193 178.837 176.600 0.073 0.000 0.989 223 E CA 1.377 57.815 56.400 0.063 0.000 0.800 223 E CB 0.094 29.829 29.700 0.059 0.000 0.746 223 E HN 0.169 nan 8.360 nan 0.000 0.452 224 V N 0.823 120.784 119.914 0.078 0.000 2.427 224 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 224 V C 2.331 178.478 176.094 0.088 0.000 1.051 224 V CA 1.894 64.245 62.300 0.085 0.000 1.048 224 V CB -0.889 30.988 31.823 0.090 0.000 0.666 224 V HN 0.399 nan 8.190 nan 0.000 0.456 225 G N 0.074 108.920 108.800 0.077 0.000 2.421 225 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.216 225 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.216 225 G C 1.391 176.334 174.900 0.071 0.000 1.171 225 G CA 1.162 46.300 45.100 0.064 0.000 0.775 225 G HN 0.610 nan 8.290 nan 0.000 0.543 226 N N 0.778 119.524 118.700 0.077 0.000 2.166 226 N HA -0.013 4.726 4.740 -0.001 0.000 0.186 226 N C 2.541 178.129 175.510 0.131 0.000 1.019 226 N CA 0.780 53.885 53.050 0.092 0.000 0.856 226 N CB -0.140 38.395 38.487 0.079 0.000 0.993 226 N HN 0.356 nan 8.380 nan 0.000 0.426 227 A N 0.883 123.788 122.820 0.141 0.000 1.902 227 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 227 A C 2.343 180.073 177.584 0.243 0.000 1.181 227 A CA 1.801 53.972 52.037 0.224 0.000 0.623 227 A CB -1.207 17.919 19.000 0.211 0.000 0.818 227 A HN 0.393 nan 8.150 nan 0.000 0.443 228 G N -0.787 108.104 108.800 0.152 0.000 2.421 228 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 228 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 228 G C 1.607 176.527 174.900 0.034 0.000 1.171 228 G CA 1.231 46.390 45.100 0.098 0.000 0.775 228 G HN 0.395 nan 8.290 nan 0.000 0.543 229 M N -0.025 119.592 119.600 0.028 0.000 2.106 229 M HA -0.157 4.322 4.480 -0.001 0.000 0.259 229 M C 2.367 178.653 176.300 -0.024 0.000 1.068 229 M CA 1.851 57.128 55.300 -0.039 0.000 1.100 229 M CB -0.754 31.858 32.600 0.019 0.000 1.351 229 M HN 0.408 nan 8.290 nan 0.000 0.404 230 Y N 1.092 121.363 120.300 -0.048 0.000 2.070 230 Y HA -0.303 4.247 4.550 -0.001 0.000 0.280 230 Y C 2.005 177.836 175.900 -0.114 0.000 1.148 230 Y CA 1.889 59.943 58.100 -0.076 0.000 1.125 230 Y CB -0.606 37.822 38.460 -0.053 0.000 0.975 230 Y HN 0.210 nan 8.280 nan 0.000 0.492 231 L N 0.469 121.545 121.223 -0.246 0.000 2.127 231 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 231 L C 2.209 178.916 176.870 -0.273 0.000 1.089 231 L CA 1.625 56.275 54.840 -0.316 0.000 0.757 231 L CB -1.092 40.927 42.059 -0.066 0.000 0.899 231 L HN 0.433 nan 8.230 nan 0.000 0.434 232 L N -1.707 119.369 121.223 -0.244 0.000 2.341 232 L HA 0.030 4.369 4.340 -0.001 0.000 0.214 232 L C 1.382 178.067 176.870 -0.309 0.000 1.115 232 L CA 0.108 54.774 54.840 -0.290 0.000 0.820 232 L CB -0.360 41.394 42.059 -0.508 0.000 0.944 232 L HN 0.271 nan 8.230 nan 0.000 0.452 233 S N -1.262 114.261 115.700 -0.296 0.000 2.693 233 S HA 0.117 4.587 4.470 -0.001 0.000 0.276 233 S C 1.287 175.746 174.600 -0.234 0.000 1.192 233 S CA -0.113 57.956 58.200 -0.219 0.000 0.994 233 S CB 1.476 64.591 63.200 -0.140 0.000 1.012 233 S HN 0.215 nan 8.310 nan 0.000 0.550 234 S N 0.427 116.031 115.700 -0.160 0.000 2.547 234 S HA -0.060 4.409 4.470 -0.001 0.000 0.235 234 S C 1.504 175.968 174.600 -0.226 0.000 0.980 234 S CA 0.322 58.431 58.200 -0.152 0.000 0.941 234 S CB -0.735 62.417 63.200 -0.080 0.000 0.763 234 S HN 0.548 nan 8.310 nan 0.000 0.532 235 L N 2.546 123.572 121.223 -0.328 0.000 2.191 235 L HA 0.042 4.381 4.340 -0.001 0.000 0.212 235 L C 2.250 178.924 176.870 -0.327 0.000 1.103 235 L CA 1.696 56.324 54.840 -0.354 0.000 0.769 235 L CB -0.752 41.077 42.059 -0.383 0.000 0.908 235 L HN 0.650 nan 8.230 nan 0.000 0.438 236 S N -2.964 112.426 115.700 -0.516 0.000 2.588 236 S HA 0.073 4.543 4.470 -0.001 0.000 0.245 236 S C 1.603 176.032 174.600 -0.285 0.000 1.021 236 S CA 0.125 58.006 58.200 -0.531 0.000 1.006 236 S CB -0.299 62.291 63.200 -1.017 0.000 0.830 236 S HN 0.368 nan 8.310 nan 0.000 0.468 237 S N 0.827 116.408 115.700 -0.199 0.000 2.462 237 S HA -0.020 4.449 4.470 -0.001 0.000 0.243 237 S C 1.590 176.138 174.600 -0.086 0.000 1.003 237 S CA 1.007 59.135 58.200 -0.121 0.000 0.970 237 S CB -0.823 62.323 63.200 -0.090 0.000 0.762 237 S HN 0.696 nan 8.310 nan 0.000 0.510 238 G N 0.261 109.009 108.800 -0.087 0.000 3.189 238 G HA2 0.451 4.411 3.960 -0.001 0.000 0.225 238 G HA3 0.451 4.411 3.960 -0.001 0.000 0.225 238 G C -0.131 174.736 174.900 -0.055 0.000 1.159 238 G CA -0.197 44.870 45.100 -0.055 0.000 0.763 238 G HN 0.415 nan 8.290 nan 0.000 0.549 239 V N 0.545 120.407 119.914 -0.085 0.000 2.417 239 V HA 0.733 4.853 4.120 -0.001 0.000 0.291 239 V C -0.293 175.756 176.094 -0.075 0.000 1.024 239 V CA -0.558 61.694 62.300 -0.079 0.000 0.861 239 V CB 1.411 33.167 31.823 -0.113 0.000 0.985 239 V HN 0.128 nan 8.190 nan 0.000 0.436 240 S N 2.626 118.296 115.700 -0.050 0.000 2.547 240 S HA 0.655 5.124 4.470 -0.001 0.000 0.270 240 S C 0.510 175.089 174.600 -0.036 0.000 1.150 240 S CA 0.431 58.605 58.200 -0.043 0.000 0.850 240 S CB 1.676 64.855 63.200 -0.037 0.000 1.118 240 S HN 2.014 nan 8.310 nan 0.000 0.461 241 G N 1.897 110.677 108.800 -0.033 0.000 2.168 241 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.257 241 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.257 241 G C -0.180 174.705 174.900 -0.026 0.000 0.997 241 G CA 1.004 46.083 45.100 -0.034 0.000 0.708 241 G HN 0.848 nan 8.290 nan 0.000 0.520 242 E N -0.496 119.693 120.200 -0.019 0.000 2.242 242 E HA 0.603 4.952 4.350 -0.001 0.000 0.275 242 E C -0.041 176.554 176.600 -0.008 0.000 1.002 242 E CA -0.746 55.650 56.400 -0.006 0.000 0.841 242 E CB 1.612 31.312 29.700 0.000 0.000 1.109 242 E HN 0.261 nan 8.360 nan 0.000 0.394 243 V N 4.550 124.449 119.914 -0.025 0.000 2.293 243 V HA 0.179 4.299 4.120 -0.001 0.000 0.275 243 V C -0.691 175.324 176.094 -0.131 0.000 1.021 243 V CA -0.714 61.518 62.300 -0.115 0.000 0.815 243 V CB 0.404 32.117 31.823 -0.182 0.000 1.025 243 V HN 0.671 nan 8.190 nan 0.000 0.448 244 H N 4.857 123.813 119.070 -0.190 0.000 2.604 244 H HA 0.480 5.036 4.556 -0.001 0.000 0.306 244 H C -0.942 174.265 175.328 -0.201 0.000 1.075 244 H CA -0.932 55.047 56.048 -0.115 0.000 1.357 244 H CB 0.578 30.343 29.762 0.004 0.000 1.426 244 H HN 0.427 nan 8.280 nan 0.000 0.470 245 F N 4.812 124.559 119.950 -0.339 0.000 2.424 245 F HA 0.255 4.781 4.527 -0.000 0.000 0.356 245 F C -0.053 175.527 175.800 -0.367 0.000 1.110 245 F CA -0.434 57.364 58.000 -0.337 0.000 1.161 245 F CB 1.029 39.712 39.000 -0.529 0.000 1.115 245 F HN 0.325 nan 8.300 nan 0.000 0.507 246 V N 3.712 123.618 119.914 -0.014 0.000 2.260 246 V HA 0.224 4.343 4.120 -0.001 0.000 0.263 246 V C -0.640 175.533 176.094 0.132 0.000 1.036 246 V CA -0.590 61.709 62.300 -0.001 0.000 0.874 246 V CB 0.434 32.243 31.823 -0.023 0.000 1.116 246 V HN 0.742 nan 8.190 nan 0.000 0.454 247 D N 2.232 122.754 120.400 0.203 0.000 2.760 247 D HA 0.324 4.963 4.640 -0.001 0.000 0.314 247 D C 0.870 177.281 176.300 0.186 0.000 1.464 247 D CA 0.059 54.197 54.000 0.229 0.000 0.797 247 D CB 0.741 41.752 40.800 0.352 0.000 1.149 247 D HN 0.605 nan 8.370 nan 0.000 0.455 248 A N -0.051 122.847 122.820 0.129 0.000 2.816 248 A HA 0.034 4.353 4.320 -0.001 0.000 0.270 248 A C 1.799 179.427 177.584 0.073 0.000 1.413 248 A CA 1.462 53.552 52.037 0.087 0.000 0.866 248 A CB -2.116 16.927 19.000 0.071 0.000 1.032 248 A HN 1.668 nan 8.150 nan 0.000 0.642 249 G N -3.369 105.492 108.800 0.101 0.000 2.159 249 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.256 249 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.256 249 G C 0.707 175.478 174.900 -0.217 0.000 0.977 249 G CA 1.407 46.477 45.100 -0.050 0.000 0.652 249 G HN 1.973 nan 8.290 nan 0.000 0.531 250 Y N 1.808 122.032 120.300 -0.127 0.000 2.193 250 Y HA -0.295 4.255 4.550 -0.001 0.000 0.285 250 Y C 2.858 178.601 175.900 -0.262 0.000 1.166 250 Y CA 2.635 60.645 58.100 -0.151 0.000 1.181 250 Y CB -0.168 38.270 38.460 -0.036 0.000 0.976 250 Y HN 0.698 nan 8.280 nan 0.000 0.520 251 H N -0.760 118.128 119.070 -0.303 0.000 2.460 251 H HA -0.132 4.423 4.556 -0.001 0.000 0.297 251 H C 1.980 177.020 175.328 -0.479 0.000 1.103 251 H CA 1.791 57.507 56.048 -0.553 0.000 1.292 251 H CB -1.467 27.592 29.762 -1.172 0.000 1.376 251 H HN 0.435 nan 8.280 nan 0.000 0.531 252 V N -1.704 117.630 119.914 -0.967 0.000 3.217 252 V HA 0.061 4.180 4.120 -0.001 0.000 0.264 252 V C 1.075 176.929 176.094 -0.400 0.000 1.135 252 V CA -0.000 61.955 62.300 -0.574 0.000 1.142 252 V CB -0.574 30.943 31.823 -0.510 0.000 0.754 252 V HN 0.031 nan 8.190 nan 0.000 0.484 253 M N 2.201 121.508 119.600 -0.489 0.000 2.227 253 M HA 0.343 4.822 4.480 -0.001 0.000 0.349 253 M C 1.331 177.467 176.300 -0.274 0.000 1.443 253 M CA 0.442 55.509 55.300 -0.388 0.000 1.110 253 M CB 0.222 32.509 32.600 -0.521 0.000 1.773 253 M HN 0.308 nan 8.290 nan 0.000 0.463 254 G N 4.231 112.931 108.800 -0.166 0.000 2.939 254 G HA2 0.335 4.295 3.960 -0.001 0.000 0.210 254 G HA3 0.335 4.295 3.960 -0.001 0.000 0.210 254 G C 0.439 175.310 174.900 -0.048 0.000 1.160 254 G CA 0.040 45.080 45.100 -0.099 0.000 0.770 254 G HN 0.706 nan 8.290 nan 0.000 0.543 255 M N -2.797 116.777 119.600 -0.042 0.000 3.196 255 M HA 0.528 5.007 4.480 -0.001 0.000 0.279 255 M C -0.167 176.154 176.300 0.036 0.000 1.173 255 M CA -0.882 54.440 55.300 0.036 0.000 0.820 255 M CB 0.523 33.138 32.600 0.025 0.000 1.621 255 M HN -0.016 nan 8.290 nan 0.000 0.521 256 G N 0.972 109.842 108.800 0.116 0.000 2.491 256 G HA2 0.500 4.460 3.960 -0.001 0.000 0.238 256 G HA3 0.500 4.460 3.960 -0.001 0.000 0.238 256 G C 0.060 174.931 174.900 -0.049 0.000 1.277 256 G CA 0.068 45.178 45.100 0.017 0.000 0.851 256 G HN 0.979 nan 8.290 nan 0.000 0.573 257 A N 0.477 123.225 122.820 -0.120 0.000 2.346 257 A HA 0.555 4.875 4.320 -0.001 0.000 0.252 257 A C 1.279 178.847 177.584 -0.026 0.000 1.089 257 A CA 0.465 52.457 52.037 -0.076 0.000 0.797 257 A CB 1.017 19.963 19.000 -0.089 0.000 1.047 257 A HN 1.985 nan 8.150 nan 0.000 0.494 258 V N -2.670 117.233 119.914 -0.018 0.000 3.093 258 V HA 0.144 4.263 4.120 -0.001 0.000 0.251 258 V C 1.454 177.544 176.094 -0.006 0.000 1.719 258 V CA 1.278 63.575 62.300 -0.005 0.000 1.026 258 V CB -0.911 30.912 31.823 0.001 0.000 0.926 258 V HN 0.872 nan 8.190 nan 0.000 0.396 259 E N 2.317 122.510 120.200 -0.013 0.000 2.330 259 E HA -0.399 3.950 4.350 -0.001 0.000 0.239 259 E C 1.833 178.431 176.600 -0.003 0.000 1.097 259 E CA 2.913 59.306 56.400 -0.012 0.000 1.031 259 E CB -0.490 29.198 29.700 -0.021 0.000 0.885 259 E HN 0.800 nan 8.360 nan 0.000 0.479 260 E N 0.547 120.751 120.200 0.007 0.000 2.033 260 E HA -0.123 4.226 4.350 -0.001 0.000 0.199 260 E C 0.027 176.634 176.600 0.012 0.000 1.011 260 E CA 1.620 58.030 56.400 0.016 0.000 0.815 260 E CB -0.196 29.528 29.700 0.040 0.000 0.755 260 E HN 0.170 nan 8.360 nan 0.000 0.451 261 K N 1.082 121.488 120.400 0.010 0.000 2.276 261 K HA 0.192 4.511 4.320 -0.001 0.000 0.285 261 K C -0.168 176.431 176.600 -0.002 0.000 1.062 261 K CA 0.184 56.472 56.287 0.002 0.000 0.918 261 K CB 1.187 33.682 32.500 -0.008 0.000 1.055 261 K HN -0.007 nan 8.250 nan 0.000 0.477 262 D N 1.748 122.147 120.400 -0.002 0.000 2.527 262 D HA 0.052 4.691 4.640 -0.001 0.000 0.224 262 D C 0.127 176.425 176.300 -0.002 0.000 1.217 262 D CA 0.164 54.163 54.000 -0.003 0.000 0.819 262 D CB 0.569 41.367 40.800 -0.003 0.000 1.061 262 D HN 0.386 nan 8.370 nan 0.000 0.515 263 N N 1.619 120.318 118.700 -0.003 0.000 2.011 263 N HA -0.225 4.514 4.740 -0.001 0.000 0.199 263 N C 1.642 177.151 175.510 -0.002 0.000 1.047 263 N CA 1.535 54.584 53.050 -0.002 0.000 0.863 263 N CB 0.023 38.508 38.487 -0.003 0.000 1.056 263 N HN 0.053 nan 8.380 nan 0.000 0.427 264 K N -0.422 119.977 120.400 -0.002 0.000 2.438 264 K HA 0.520 4.839 4.320 -0.001 0.000 0.206 264 K C -1.039 175.561 176.600 0.000 0.000 1.081 264 K CA 0.340 56.627 56.287 -0.001 0.000 1.053 264 K CB 0.615 33.115 32.500 -0.000 0.000 0.908 264 K HN 0.214 nan 8.250 nan 0.000 0.556 265 A N 0.349 123.168 122.820 -0.002 0.000 1.822 265 A HA -0.073 4.246 4.320 -0.001 0.000 0.430 265 A C -0.377 177.208 177.584 0.001 0.000 0.670 265 A CA 1.042 53.078 52.037 -0.001 0.000 0.445 265 A CB -1.939 17.061 19.000 0.000 0.000 2.517 265 A HN 0.262 nan 8.150 nan 0.000 0.345 266 T N 3.644 118.196 114.554 -0.004 0.000 2.887 266 T HA 0.614 4.963 4.350 -0.001 0.000 0.288 266 T C 0.110 174.811 174.700 0.003 0.000 1.021 266 T CA -0.769 61.330 62.100 -0.002 0.000 1.000 266 T CB 1.040 69.896 68.868 -0.021 0.000 1.034 266 T HN 0.802 nan 8.240 nan 0.000 0.467 267 L N 2.959 124.201 121.223 0.033 0.000 2.513 267 L HA 0.074 4.413 4.340 -0.001 0.000 0.272 267 L C 1.394 178.283 176.870 0.032 0.000 1.187 267 L CA 0.109 54.989 54.840 0.067 0.000 0.895 267 L CB -0.160 41.992 42.059 0.155 0.000 1.147 267 L HN 0.569 nan 8.230 nan 0.000 0.483 268 L N 3.869 125.104 121.223 0.021 0.000 2.261 268 L HA -0.233 4.106 4.340 -0.001 0.000 0.216 268 L C 1.784 178.649 176.870 -0.007 0.000 1.114 268 L CA 1.490 56.312 54.840 -0.031 0.000 0.777 268 L CB -0.891 41.202 42.059 0.056 0.000 0.910 268 L HN 0.756 nan 8.230 nan 0.000 0.440 269 W N 0.423 121.673 121.300 -0.084 0.000 2.388 269 W HA -0.187 4.471 4.660 -0.002 0.000 0.294 269 W C 1.472 177.985 176.519 -0.011 0.000 1.212 269 W CA 1.112 58.448 57.345 -0.015 0.000 1.271 269 W CB 0.108 29.632 29.460 0.106 0.000 1.126 269 W HN 0.211 nan 8.180 nan 0.000 0.535 270 D N 0.778 121.191 120.400 0.022 0.000 2.312 270 D HA -0.074 4.565 4.640 -0.001 0.000 0.211 270 D C 2.161 178.341 176.300 -0.200 0.000 0.964 270 D CA 1.072 55.020 54.000 -0.087 0.000 0.877 270 D CB -0.199 40.609 40.800 0.012 0.000 0.924 270 D HN 0.303 nan 8.370 nan 0.000 0.515 271 L N -0.493 120.547 121.223 -0.305 0.000 2.286 271 L HA 0.057 4.396 4.340 -0.001 0.000 0.203 271 L C 0.652 177.247 176.870 -0.458 0.000 1.068 271 L CA 0.544 55.121 54.840 -0.440 0.000 0.811 271 L CB 0.054 41.716 42.059 -0.662 0.000 0.989 271 L HN 0.014 nan 8.230 nan 0.000 0.467 272 H N -0.129 118.848 119.070 -0.155 0.000 2.616 272 H HA 0.300 4.855 4.556 -0.002 0.000 0.353 272 H C -0.153 174.965 175.328 -0.350 0.000 1.170 272 H CA -1.240 54.701 56.048 -0.178 0.000 1.212 272 H CB 1.149 30.850 29.762 -0.102 0.000 1.653 272 H HN -0.101 nan 8.280 nan 0.000 0.537 273 K N 1.119 121.409 120.400 -0.183 0.000 3.356 273 K HA -0.227 4.092 4.320 -0.001 0.000 0.270 273 K C -0.375 175.779 176.600 -0.743 0.000 0.901 273 K CA 1.068 57.136 56.287 -0.365 0.000 0.688 273 K CB -0.737 31.580 32.500 -0.305 0.000 1.460 273 K HN 0.636 nan 8.250 nan 0.000 0.458 274 E N 0.560 120.460 120.200 -0.501 0.000 4.236 274 E HA 0.051 4.400 4.350 -0.001 0.000 0.367 274 E C -1.502 174.926 176.600 -0.287 0.000 1.096 274 E CA -0.102 56.009 56.400 -0.482 0.000 0.849 274 E CB 0.641 29.781 29.700 -0.933 0.000 1.173 274 E HN 0.350 nan 8.360 nan 0.000 0.561 275 Q N 0.000 119.700 119.800 -0.166 0.000 2.315 275 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 275 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 275 Q CB 0.000 28.685 28.738 -0.089 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481