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 1l9k_1_A DATA FIRST_RESID 7 DATA SEQUENCE ETLGEKWKSR LNALGKSEFQ IYKKSGIQEV DRTLAKEGIK RGETDHHAVS DATA SEQUENCE RGSAKLRWFV ERNLVTPEGK VVDLGCGRGG WSYYCGGLKN VREVKGLTKG DATA SEQUENCE GPGHEEPIPM STYGWNLVRL QSGVDVFFIP PERCDTLLCD IGESSPNPTV DATA SEQUENCE EAGRTLRVLN LVENWLSNNT QFCVKVLNPY MSSVIEKMEA LQRKHGGALV DATA SEQUENCE RNPLSRNSTH EMYWVSNASG NIVSSVNMIS RMLINRFTMR HKKATYEPDV DATA SEQUENCE DLGSGTRNIG I 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.639 176.600 0.064 0.000 1.382 7 E CA 0.000 56.428 56.400 0.047 0.000 0.976 7 E CB 0.000 29.728 29.700 0.046 0.000 0.812 8 T N 1.211 115.801 114.554 0.060 0.000 0.541 8 T HA -0.216 4.134 4.350 -0.001 0.000 0.774 8 T C 0.748 175.482 174.700 0.057 0.000 0.992 8 T CA 0.654 62.795 62.100 0.069 0.000 4.077 8 T CB -0.509 68.424 68.868 0.107 0.000 2.303 8 T HN 0.571 nan 8.240 nan 0.000 0.398 9 L N 3.811 125.063 121.223 0.049 0.000 2.012 9 L HA 0.010 4.350 4.340 -0.001 0.000 0.210 9 L C 3.099 179.986 176.870 0.029 0.000 1.073 9 L CA 2.184 57.056 54.840 0.053 0.000 0.748 9 L CB -1.213 40.881 42.059 0.059 0.000 0.891 9 L HN 1.046 nan 8.230 nan 0.000 0.431 10 G N -0.648 108.086 108.800 -0.110 0.000 2.469 10 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 10 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 10 G C 1.401 176.014 174.900 -0.479 0.000 1.136 10 G CA 0.726 45.489 45.100 -0.562 0.000 0.759 10 G HN 0.454 nan 8.290 nan 0.000 0.562 11 E N -0.111 120.012 120.200 -0.128 0.000 2.152 11 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 11 E C 2.320 178.959 176.600 0.065 0.000 0.983 11 E CA 0.806 57.254 56.400 0.080 0.000 0.818 11 E CB -0.041 29.749 29.700 0.151 0.000 0.758 11 E HN 0.484 nan 8.360 nan 0.000 0.467 12 K N 0.503 120.942 120.400 0.065 0.000 2.057 12 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 12 K C 1.911 178.560 176.600 0.082 0.000 1.050 12 K CA 1.288 57.609 56.287 0.057 0.000 0.935 12 K CB -0.169 32.370 32.500 0.065 0.000 0.715 12 K HN 0.152 nan 8.250 nan 0.000 0.439 13 W N 2.115 123.413 121.300 -0.003 0.000 2.355 13 W HA -0.198 4.461 4.660 -0.001 0.000 0.309 13 W C 1.958 178.556 176.519 0.132 0.000 1.206 13 W CA 1.921 59.340 57.345 0.123 0.000 1.284 13 W CB -0.227 29.282 29.460 0.081 0.000 1.145 13 W HN -0.013 nan 8.180 nan 0.000 0.502 14 K N 0.941 121.294 120.400 -0.078 0.000 2.032 14 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 14 K C 2.319 178.779 176.600 -0.235 0.000 1.048 14 K CA 2.728 58.858 56.287 -0.262 0.000 0.927 14 K CB -0.827 31.750 32.500 0.130 0.000 0.712 14 K HN 0.292 nan 8.250 nan 0.000 0.441 15 S N 0.255 115.877 115.700 -0.130 0.000 2.383 15 S HA -0.110 4.359 4.470 -0.001 0.000 0.227 15 S C 1.973 176.445 174.600 -0.213 0.000 1.026 15 S CA 0.807 58.931 58.200 -0.127 0.000 0.981 15 S CB -0.401 62.752 63.200 -0.078 0.000 0.818 15 S HN 0.292 nan 8.310 nan 0.000 0.472 16 R N 0.587 120.900 120.500 -0.312 0.000 2.096 16 R HA 0.059 4.398 4.340 -0.001 0.000 0.235 16 R C 2.358 178.370 176.300 -0.480 0.000 1.127 16 R CA 1.218 57.013 56.100 -0.509 0.000 0.968 16 R CB -0.789 28.971 30.300 -0.900 0.000 0.861 16 R HN 0.373 nan 8.270 nan 0.000 0.440 17 L N 1.806 122.791 121.223 -0.397 0.000 2.046 17 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 17 L C 1.530 178.364 176.870 -0.060 0.000 1.077 17 L CA 1.807 56.516 54.840 -0.219 0.000 0.747 17 L CB -0.546 41.211 42.059 -0.502 0.000 0.896 17 L HN 0.077 nan 8.230 nan 0.000 0.432 18 N N -0.097 118.536 118.700 -0.113 0.000 2.381 18 N HA -0.047 4.692 4.740 -0.001 0.000 0.182 18 N C 1.657 177.130 175.510 -0.061 0.000 1.025 18 N CA 1.192 54.208 53.050 -0.057 0.000 0.888 18 N CB -0.219 38.231 38.487 -0.061 0.000 0.965 18 N HN 0.527 nan 8.380 nan 0.000 0.438 19 A N 0.146 122.904 122.820 -0.103 0.000 2.169 19 A HA 0.091 4.410 4.320 -0.001 0.000 0.212 19 A C 0.716 178.255 177.584 -0.074 0.000 1.153 19 A CA -0.063 51.914 52.037 -0.100 0.000 0.756 19 A CB -0.099 18.815 19.000 -0.143 0.000 0.813 19 A HN 0.082 nan 8.150 nan 0.000 0.471 20 L N 0.608 121.808 121.223 -0.039 0.000 2.490 20 L HA 0.360 4.699 4.340 -0.001 0.000 0.274 20 L C 1.289 178.203 176.870 0.073 0.000 1.201 20 L CA 0.506 55.365 54.840 0.033 0.000 0.869 20 L CB 0.280 42.428 42.059 0.149 0.000 1.123 20 L HN 0.262 nan 8.230 nan 0.000 0.484 21 G N 2.151 110.987 108.800 0.060 0.000 2.636 21 G HA2 0.069 4.028 3.960 -0.001 0.000 0.246 21 G HA3 0.069 4.028 3.960 -0.001 0.000 0.246 21 G C 0.792 175.753 174.900 0.101 0.000 1.216 21 G CA -0.359 44.772 45.100 0.052 0.000 0.854 21 G HN 0.808 nan 8.290 nan 0.000 0.572 22 K N -0.455 119.979 120.400 0.056 0.000 2.152 22 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 22 K C 2.361 179.041 176.600 0.133 0.000 1.048 22 K CA 1.720 58.044 56.287 0.062 0.000 0.933 22 K CB -0.063 32.446 32.500 0.015 0.000 0.721 22 K HN 0.379 nan 8.250 nan 0.000 0.447 23 S N -0.248 115.521 115.700 0.115 0.000 2.483 23 S HA 0.037 4.506 4.470 -0.001 0.000 0.221 23 S C 1.293 175.981 174.600 0.145 0.000 1.030 23 S CA 0.146 58.418 58.200 0.120 0.000 0.925 23 S CB 0.083 63.330 63.200 0.078 0.000 0.795 23 S HN 0.312 nan 8.310 nan 0.000 0.511 24 E N 0.199 120.486 120.200 0.145 0.000 2.051 24 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 24 E C 1.618 178.348 176.600 0.217 0.000 0.991 24 E CA 1.307 57.795 56.400 0.147 0.000 0.799 24 E CB -0.258 29.506 29.700 0.108 0.000 0.748 24 E HN 0.582 nan 8.360 nan 0.000 0.449 25 F N 2.138 122.157 119.950 0.115 0.000 2.065 25 F HA -0.294 4.232 4.527 -0.001 0.000 0.298 25 F C 2.444 178.347 175.800 0.171 0.000 1.112 25 F CA 1.615 59.713 58.000 0.163 0.000 1.212 25 F CB 0.027 39.087 39.000 0.100 0.000 0.975 25 F HN -0.058 nan 8.300 nan 0.000 0.476 26 Q N 0.397 120.384 119.800 0.312 0.000 2.084 26 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 26 Q C 2.531 178.571 176.000 0.066 0.000 0.978 26 Q CA 1.946 57.858 55.803 0.182 0.000 0.844 26 Q CB -0.673 28.174 28.738 0.182 0.000 0.898 26 Q HN 0.541 nan 8.270 nan 0.000 0.426 27 I N -0.282 120.344 120.570 0.093 0.000 2.179 27 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 27 I C 2.353 178.499 176.117 0.048 0.000 1.088 27 I CA 1.342 62.685 61.300 0.072 0.000 1.357 27 I CB -0.371 37.687 38.000 0.096 0.000 1.051 27 I HN 0.163 nan 8.210 nan 0.000 0.409 28 Y N 1.833 122.096 120.300 -0.061 0.000 2.181 28 Y HA -0.307 4.242 4.550 -0.001 0.000 0.288 28 Y C 2.628 178.413 175.900 -0.192 0.000 1.146 28 Y CA 1.795 59.828 58.100 -0.112 0.000 1.164 28 Y CB -0.108 38.295 38.460 -0.094 0.000 0.982 28 Y HN -0.025 nan 8.280 nan 0.000 0.515 29 K N 0.609 120.765 120.400 -0.407 0.000 2.173 29 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 29 K C 1.121 177.504 176.600 -0.362 0.000 1.046 29 K CA 2.002 58.010 56.287 -0.466 0.000 0.929 29 K CB -0.080 32.240 32.500 -0.300 0.000 0.720 29 K HN 0.334 nan 8.250 nan 0.000 0.453 30 K N 0.174 120.425 120.400 -0.249 0.000 2.414 30 K HA 0.140 4.459 4.320 -0.001 0.000 0.204 30 K C -0.489 176.005 176.600 -0.177 0.000 1.026 30 K CA -0.195 55.977 56.287 -0.191 0.000 1.108 30 K CB 1.221 33.663 32.500 -0.098 0.000 0.855 30 K HN -0.075 nan 8.250 nan 0.000 0.517 31 S N 1.311 116.881 115.700 -0.216 0.000 2.506 31 S HA 0.123 4.592 4.470 -0.001 0.000 0.291 31 S C 1.122 175.636 174.600 -0.142 0.000 1.230 31 S CA 0.622 58.739 58.200 -0.138 0.000 1.107 31 S CB 0.364 63.504 63.200 -0.100 0.000 0.942 31 S HN 0.669 nan 8.310 nan 0.000 0.502 32 G N 3.073 111.821 108.800 -0.086 0.000 2.203 32 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.263 32 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.263 32 G C 0.201 175.026 174.900 -0.126 0.000 1.012 32 G CA 0.687 45.739 45.100 -0.081 0.000 0.749 32 G HN 0.843 nan 8.290 nan 0.000 0.512 33 I N -3.640 116.832 120.570 -0.164 0.000 3.223 33 I HA 0.762 4.931 4.170 -0.001 0.000 0.317 33 I C 0.203 176.195 176.117 -0.209 0.000 1.050 33 I CA -1.255 59.924 61.300 -0.201 0.000 1.069 33 I CB 1.033 38.895 38.000 -0.231 0.000 1.406 33 I HN 0.051 nan 8.210 nan 0.000 0.596 34 Q N 1.405 121.060 119.800 -0.242 0.000 2.256 34 Q HA 0.379 4.718 4.340 -0.001 0.000 0.257 34 Q C -1.158 174.647 176.000 -0.325 0.000 0.936 34 Q CA -0.619 55.031 55.803 -0.255 0.000 0.903 34 Q CB 1.505 30.102 28.738 -0.235 0.000 1.263 34 Q HN 0.552 nan 8.270 nan 0.000 0.440 35 E N 1.400 121.333 120.200 -0.446 0.000 2.359 35 E HA 0.477 4.826 4.350 -0.001 0.000 0.266 35 E C -1.343 175.030 176.600 -0.378 0.000 0.920 35 E CA -0.772 55.286 56.400 -0.570 0.000 0.788 35 E CB 2.385 31.331 29.700 -1.257 0.000 1.279 35 E HN 0.334 nan 8.360 nan 0.000 0.438 36 V N 1.630 121.427 119.914 -0.195 0.000 2.417 36 V HA 0.092 4.211 4.120 -0.001 0.000 0.291 36 V C -0.360 175.841 176.094 0.179 0.000 1.024 36 V CA -0.850 61.450 62.300 0.001 0.000 0.861 36 V CB 1.709 33.534 31.823 0.003 0.000 0.985 36 V HN 0.545 nan 8.190 nan 0.000 0.436 37 D N 4.522 125.087 120.400 0.275 0.000 2.342 37 D HA 0.145 4.784 4.640 -0.001 0.000 0.260 37 D C 0.855 177.236 176.300 0.135 0.000 1.278 37 D CA 0.229 54.385 54.000 0.260 0.000 0.910 37 D CB 0.488 41.386 40.800 0.164 0.000 1.079 37 D HN 0.390 nan 8.370 nan 0.000 0.496 38 R N 2.635 123.207 120.500 0.119 0.000 2.476 38 R HA 0.079 4.418 4.340 -0.001 0.000 0.276 38 R C 1.343 177.668 176.300 0.041 0.000 0.941 38 R CA -0.033 56.113 56.100 0.076 0.000 1.088 38 R CB 0.286 30.629 30.300 0.073 0.000 1.216 38 R HN 0.421 nan 8.270 nan 0.000 0.533 39 T N 2.141 116.713 114.554 0.030 0.000 2.597 39 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 39 T C 1.884 176.580 174.700 -0.007 0.000 1.053 39 T CA 1.427 63.530 62.100 0.004 0.000 1.165 39 T CB -0.136 68.725 68.868 -0.013 0.000 0.863 39 T HN 0.169 nan 8.240 nan 0.000 0.427 40 L N 0.457 121.683 121.223 0.004 0.000 2.141 40 L HA -0.007 4.332 4.340 -0.001 0.000 0.209 40 L C 3.026 179.884 176.870 -0.021 0.000 1.094 40 L CA 0.991 55.834 54.840 0.005 0.000 0.763 40 L CB -0.710 41.368 42.059 0.032 0.000 0.908 40 L HN 0.274 nan 8.230 nan 0.000 0.437 41 A N 0.397 123.215 122.820 -0.002 0.000 1.930 41 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 41 A C 2.304 179.725 177.584 -0.271 0.000 1.175 41 A CA 1.403 53.391 52.037 -0.083 0.000 0.627 41 A CB -0.223 18.836 19.000 0.097 0.000 0.815 41 A HN 0.294 nan 8.150 nan 0.000 0.443 42 K N -0.396 119.932 120.400 -0.121 0.000 2.155 42 K HA -0.063 4.257 4.320 -0.001 0.000 0.203 42 K C 1.757 178.283 176.600 -0.123 0.000 1.052 42 K CA 1.136 57.360 56.287 -0.105 0.000 0.948 42 K CB -0.004 32.472 32.500 -0.039 0.000 0.728 42 K HN 0.308 nan 8.250 nan 0.000 0.448 43 E N 0.040 120.174 120.200 -0.111 0.000 2.208 43 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 43 E C 2.089 178.617 176.600 -0.121 0.000 0.988 43 E CA 0.954 57.302 56.400 -0.086 0.000 0.828 43 E CB -0.164 29.506 29.700 -0.049 0.000 0.763 43 E HN 0.438 nan 8.360 nan 0.000 0.478 44 G N 1.078 109.734 108.800 -0.239 0.000 2.394 44 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.214 44 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.214 44 G C 1.766 176.513 174.900 -0.255 0.000 1.176 44 G CA 0.269 45.207 45.100 -0.271 0.000 0.786 44 G HN 0.183 nan 8.290 nan 0.000 0.533 45 I N 0.528 120.882 120.570 -0.361 0.000 2.208 45 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 45 I C 2.726 178.789 176.117 -0.091 0.000 1.097 45 I CA 1.441 62.636 61.300 -0.175 0.000 1.363 45 I CB -0.109 37.804 38.000 -0.144 0.000 1.051 45 I HN 0.163 nan 8.210 nan 0.000 0.413 46 K N 1.137 121.484 120.400 -0.088 0.000 2.057 46 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 46 K C 2.279 178.858 176.600 -0.036 0.000 1.049 46 K CA 1.417 57.674 56.287 -0.049 0.000 0.931 46 K CB -0.037 32.437 32.500 -0.044 0.000 0.714 46 K HN 0.213 nan 8.250 nan 0.000 0.440 47 R N -1.225 119.252 120.500 -0.038 0.000 2.120 47 R HA -0.085 4.255 4.340 -0.001 0.000 0.234 47 R C 1.240 177.533 176.300 -0.012 0.000 1.123 47 R CA 1.190 57.279 56.100 -0.018 0.000 0.975 47 R CB -0.017 30.278 30.300 -0.008 0.000 0.866 47 R HN 0.573 nan 8.270 nan 0.000 0.446 48 G N 0.464 109.254 108.800 -0.015 0.000 2.173 48 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.142 48 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.142 48 G C -0.526 174.376 174.900 0.003 0.000 1.019 48 G CA -0.616 44.478 45.100 -0.011 0.000 0.699 48 G HN 0.265 nan 8.290 nan 0.000 0.495 49 E N 0.818 121.040 120.200 0.037 0.000 2.384 49 E HA 0.430 4.780 4.350 -0.001 0.000 0.266 49 E C 1.396 178.055 176.600 0.098 0.000 1.012 49 E CA 0.669 57.131 56.400 0.103 0.000 0.901 49 E CB 0.770 30.625 29.700 0.257 0.000 0.967 49 E HN 0.363 nan 8.360 nan 0.000 0.435 50 T N -1.310 113.257 114.554 0.020 0.000 3.043 50 T HA 0.117 4.467 4.350 -0.001 0.000 0.272 50 T C -0.035 174.596 174.700 -0.116 0.000 0.990 50 T CA -0.454 61.603 62.100 -0.072 0.000 0.897 50 T CB 0.360 69.129 68.868 -0.166 0.000 1.111 50 T HN 0.215 nan 8.240 nan 0.000 0.529 51 D N 1.317 121.667 120.400 -0.082 0.000 2.198 51 D HA 0.317 4.956 4.640 -0.001 0.000 0.247 51 D C 0.328 176.492 176.300 -0.227 0.000 1.010 51 D CA -0.509 53.381 54.000 -0.182 0.000 0.880 51 D CB 1.176 41.882 40.800 -0.157 0.000 1.209 51 D HN 0.137 nan 8.370 nan 0.000 0.451 52 H N -0.284 118.698 119.070 -0.146 0.000 4.923 52 H HA -0.182 4.373 4.556 -0.001 0.000 0.073 52 H C 0.407 175.656 175.328 -0.133 0.000 0.574 52 H CA 1.368 57.309 56.048 -0.178 0.000 1.046 52 H CB -0.971 28.610 29.762 -0.301 0.000 0.465 52 H HN 0.610 nan 8.280 nan 0.000 0.757 53 H N 1.015 120.145 119.070 0.100 0.000 2.771 53 H HA 0.506 5.061 4.556 -0.001 0.000 0.364 53 H C 0.866 176.214 175.328 0.034 0.000 1.133 53 H CA 0.785 56.868 56.048 0.057 0.000 1.423 53 H CB 0.496 30.273 29.762 0.026 0.000 1.425 53 H HN 0.500 nan 8.280 nan 0.000 0.606 54 A N 1.737 124.678 122.820 0.202 0.000 2.301 54 A HA 0.334 4.653 4.320 -0.001 0.000 0.312 54 A C 1.431 179.088 177.584 0.121 0.000 1.182 54 A CA -0.443 51.686 52.037 0.153 0.000 0.826 54 A CB 0.464 19.554 19.000 0.150 0.000 1.134 54 A HN 0.600 nan 8.150 nan 0.000 0.501 55 V N 0.636 120.625 119.914 0.124 0.000 2.759 55 V HA 0.096 4.215 4.120 -0.001 0.000 0.256 55 V C 0.814 176.968 176.094 0.099 0.000 1.080 55 V CA 1.671 64.034 62.300 0.106 0.000 1.101 55 V CB -1.875 30.049 31.823 0.170 0.000 0.698 55 V HN 1.306 nan 8.190 nan 0.000 0.477 56 S N 0.109 115.878 115.700 0.117 0.000 2.727 56 S HA 0.435 4.905 4.470 -0.001 0.000 0.278 56 S C 0.515 175.174 174.600 0.098 0.000 1.186 56 S CA -0.394 57.862 58.200 0.094 0.000 0.836 56 S CB 1.460 64.713 63.200 0.089 0.000 1.186 56 S HN 0.488 nan 8.310 nan 0.000 0.499 57 R N -0.043 120.505 120.500 0.080 0.000 2.307 57 R HA 0.235 4.574 4.340 -0.001 0.000 0.199 57 R C 1.618 177.975 176.300 0.095 0.000 1.000 57 R CA 0.953 57.094 56.100 0.068 0.000 1.023 57 R CB -1.020 29.306 30.300 0.042 0.000 0.908 57 R HN 0.697 nan 8.270 nan 0.000 0.473 58 G N 0.602 109.494 108.800 0.153 0.000 2.443 58 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 58 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 58 G C 1.240 176.339 174.900 0.332 0.000 1.131 58 G CA 0.567 45.847 45.100 0.301 0.000 0.775 58 G HN 0.333 nan 8.290 nan 0.000 0.547 59 S N 1.033 116.851 115.700 0.196 0.000 2.356 59 S HA -0.028 4.441 4.470 -0.001 0.000 0.223 59 S C 2.824 177.292 174.600 -0.220 0.000 1.032 59 S CA 1.188 59.410 58.200 0.036 0.000 1.005 59 S CB -0.399 62.869 63.200 0.113 0.000 0.867 59 S HN 0.569 nan 8.310 nan 0.000 0.449 60 A N 1.534 124.295 122.820 -0.099 0.000 1.902 60 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 60 A C 1.998 179.482 177.584 -0.167 0.000 1.181 60 A CA 2.047 54.007 52.037 -0.129 0.000 0.623 60 A CB -0.557 18.413 19.000 -0.050 0.000 0.818 60 A HN 0.395 nan 8.150 nan 0.000 0.443 61 K N -0.154 120.179 120.400 -0.112 0.000 1.991 61 K HA -0.082 4.237 4.320 -0.001 0.000 0.212 61 K C 1.883 178.306 176.600 -0.295 0.000 1.049 61 K CA 1.696 57.892 56.287 -0.151 0.000 0.932 61 K CB -0.529 32.009 32.500 0.063 0.000 0.717 61 K HN 0.421 nan 8.250 nan 0.000 0.441 62 L N 0.564 121.556 121.223 -0.386 0.000 2.083 62 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 62 L C 2.633 179.240 176.870 -0.437 0.000 1.083 62 L CA 1.520 56.006 54.840 -0.589 0.000 0.752 62 L CB -0.330 41.188 42.059 -0.901 0.000 0.899 62 L HN 0.322 nan 8.230 nan 0.000 0.433 63 R N -0.752 119.369 120.500 -0.631 0.000 2.103 63 R HA -0.291 4.048 4.340 -0.001 0.000 0.242 63 R C 2.153 178.349 176.300 -0.173 0.000 1.142 63 R CA 2.402 58.217 56.100 -0.475 0.000 0.960 63 R CB -0.664 29.377 30.300 -0.430 0.000 0.858 63 R HN 0.500 nan 8.270 nan 0.000 0.439 64 W N 0.414 121.498 121.300 -0.361 0.000 2.335 64 W HA -0.206 4.453 4.660 -0.002 0.000 0.311 64 W C 1.646 177.990 176.519 -0.291 0.000 1.213 64 W CA 1.943 59.076 57.345 -0.353 0.000 1.274 64 W CB -0.524 28.630 29.460 -0.509 0.000 1.148 64 W HN 0.069 nan 8.180 nan 0.000 0.498 65 F N -0.956 118.996 119.950 0.003 0.000 2.146 65 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 65 F C 2.239 177.912 175.800 -0.211 0.000 1.096 65 F CA 1.286 59.211 58.000 -0.126 0.000 1.275 65 F CB -0.983 37.943 39.000 -0.124 0.000 1.008 65 F HN -0.344 nan 8.300 nan 0.000 0.480 66 V N 0.043 119.978 119.914 0.035 0.000 2.358 66 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 66 V C 1.782 177.848 176.094 -0.045 0.000 1.047 66 V CA 1.788 64.095 62.300 0.013 0.000 1.035 66 V CB -0.581 31.326 31.823 0.140 0.000 0.658 66 V HN 0.323 nan 8.190 nan 0.000 0.452 67 E N -0.154 119.993 120.200 -0.089 0.000 2.515 67 E HA -0.100 4.250 4.350 -0.001 0.000 0.201 67 E C 1.576 178.057 176.600 -0.199 0.000 1.071 67 E CA 0.390 56.715 56.400 -0.125 0.000 0.880 67 E CB -0.033 29.582 29.700 -0.142 0.000 0.828 67 E HN 0.542 nan 8.360 nan 0.000 0.540 68 R N 0.255 120.610 120.500 -0.242 0.000 2.596 68 R HA 0.129 4.469 4.340 -0.001 0.000 0.369 68 R C -0.108 176.094 176.300 -0.162 0.000 1.042 68 R CA -0.157 55.788 56.100 -0.258 0.000 1.120 68 R CB 0.451 30.486 30.300 -0.443 0.000 1.353 68 R HN 0.013 nan 8.270 nan 0.000 0.564 69 N N 0.490 119.116 118.700 -0.123 0.000 2.713 69 N HA -0.228 4.511 4.740 -0.001 0.000 0.251 69 N C 0.587 176.031 175.510 -0.110 0.000 1.117 69 N CA 0.885 53.874 53.050 -0.102 0.000 0.770 69 N CB -1.382 37.051 38.487 -0.091 0.000 1.137 69 N HN 0.333 nan 8.380 nan 0.000 0.566 70 L N -0.609 120.553 121.223 -0.101 0.000 2.291 70 L HA 0.002 4.341 4.340 -0.001 0.000 0.214 70 L C 0.466 177.215 176.870 -0.201 0.000 1.120 70 L CA 0.829 55.602 54.840 -0.111 0.000 0.799 70 L CB 0.217 42.269 42.059 -0.011 0.000 0.925 70 L HN -0.012 nan 8.230 nan 0.000 0.446 71 V N -1.256 118.555 119.914 -0.172 0.000 2.610 71 V HA 0.200 4.319 4.120 -0.001 0.000 0.298 71 V C -0.576 175.434 176.094 -0.140 0.000 1.067 71 V CA -0.535 61.636 62.300 -0.215 0.000 0.894 71 V CB 1.634 33.317 31.823 -0.233 0.000 1.015 71 V HN -0.098 nan 8.190 nan 0.000 0.432 72 T N 6.741 121.209 114.554 -0.143 0.000 3.149 72 T HA 0.340 4.689 4.350 -0.001 0.000 0.373 72 T C -2.478 172.168 174.700 -0.090 0.000 1.364 72 T CA -1.142 60.898 62.100 -0.100 0.000 1.110 72 T CB 0.995 69.807 68.868 -0.093 0.000 1.127 72 T HN 0.468 nan 8.240 nan 0.000 0.576 73 P HA 0.148 nan 4.420 nan 0.000 0.268 73 P C -0.384 176.880 177.300 -0.059 0.000 1.204 73 P CA 0.104 63.166 63.100 -0.063 0.000 0.768 73 P CB 0.750 32.418 31.700 -0.054 0.000 0.842 74 E N 0.881 121.053 120.200 -0.048 0.000 2.401 74 E HA 0.491 4.840 4.350 -0.001 0.000 0.280 74 E C 0.107 176.688 176.600 -0.031 0.000 1.039 74 E CA -0.849 55.525 56.400 -0.043 0.000 0.814 74 E CB 0.620 30.294 29.700 -0.043 0.000 1.275 74 E HN 0.533 nan 8.360 nan 0.000 0.448 75 G N 2.014 110.795 108.800 -0.031 0.000 2.583 75 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.292 75 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.292 75 G C -0.337 174.552 174.900 -0.019 0.000 1.203 75 G CA 0.635 45.721 45.100 -0.023 0.000 0.987 75 G HN 0.754 nan 8.290 nan 0.000 0.554 76 K N 0.176 120.573 120.400 -0.005 0.000 2.262 76 K HA 0.563 4.883 4.320 -0.001 0.000 0.282 76 K C -0.346 176.264 176.600 0.017 0.000 1.066 76 K CA -0.581 55.709 56.287 0.005 0.000 0.901 76 K CB 1.052 33.562 32.500 0.018 0.000 1.089 76 K HN 0.460 nan 8.250 nan 0.000 0.476 77 V N 5.083 125.003 119.914 0.010 0.000 2.398 77 V HA 0.285 4.404 4.120 -0.001 0.000 0.286 77 V C -0.328 175.781 176.094 0.024 0.000 1.026 77 V CA -0.969 61.342 62.300 0.018 0.000 0.868 77 V CB 1.463 33.292 31.823 0.009 0.000 0.982 77 V HN 0.488 nan 8.190 nan 0.000 0.443 78 V N 3.626 123.556 119.914 0.027 0.000 2.398 78 V HA 0.409 4.528 4.120 -0.001 0.000 0.286 78 V C -0.407 175.660 176.094 -0.045 0.000 1.026 78 V CA -0.350 61.944 62.300 -0.009 0.000 0.868 78 V CB 1.866 33.689 31.823 -0.001 0.000 0.982 78 V HN 0.930 nan 8.190 nan 0.000 0.443 79 D N 4.755 125.124 120.400 -0.051 0.000 2.472 79 D HA 0.331 4.970 4.640 -0.001 0.000 0.234 79 D C -0.757 175.465 176.300 -0.130 0.000 1.088 79 D CA -0.453 53.534 54.000 -0.022 0.000 0.882 79 D CB 1.087 41.918 40.800 0.051 0.000 1.037 79 D HN 0.153 nan 8.370 nan 0.000 0.520 80 L N 3.161 124.254 121.223 -0.216 0.000 2.369 80 L HA 0.431 4.770 4.340 -0.001 0.000 0.279 80 L C 1.476 178.201 176.870 -0.241 0.000 1.108 80 L CA 0.212 54.868 54.840 -0.307 0.000 0.852 80 L CB 0.508 42.292 42.059 -0.459 0.000 1.169 80 L HN 0.707 nan 8.230 nan 0.000 0.452 81 G N 2.444 111.120 108.800 -0.207 0.000 2.341 81 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.278 81 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.278 81 G C 0.965 175.756 174.900 -0.182 0.000 1.111 81 G CA 0.143 45.138 45.100 -0.176 0.000 0.982 81 G HN 1.018 nan 8.290 nan 0.000 0.502 82 C N -0.876 118.342 119.300 -0.136 0.000 2.419 82 C HA 0.445 4.904 4.460 -0.001 0.000 0.283 82 C C 2.729 177.663 174.990 -0.092 0.000 1.373 82 C CA 0.792 59.742 59.018 -0.113 0.000 1.781 82 C CB -1.292 26.406 27.740 -0.070 0.000 1.886 82 C HN 2.528 nan 8.230 nan 0.000 0.520 83 G N 1.436 110.194 108.800 -0.070 0.000 2.583 83 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.292 83 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.292 83 G C 0.894 175.802 174.900 0.014 0.000 1.203 83 G CA 0.726 45.809 45.100 -0.028 0.000 0.987 83 G HN 0.546 nan 8.290 nan 0.000 0.554 84 R N 1.518 122.044 120.500 0.044 0.000 2.189 84 R HA 0.334 4.673 4.340 -0.001 0.000 0.218 84 R C 1.963 178.359 176.300 0.160 0.000 1.074 84 R CA 1.349 57.507 56.100 0.097 0.000 0.991 84 R CB -0.106 30.255 30.300 0.102 0.000 0.883 84 R HN 1.987 nan 8.270 nan 0.000 0.457 85 G N -1.028 107.846 108.800 0.123 0.000 2.151 85 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.140 85 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.140 85 G C 0.730 175.795 174.900 0.275 0.000 1.020 85 G CA -0.214 44.958 45.100 0.121 0.000 0.688 85 G HN 0.399 nan 8.290 nan 0.000 0.500 86 G N 0.182 109.133 108.800 0.252 0.000 2.491 86 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.218 86 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.218 86 G C 1.462 176.653 174.900 0.485 0.000 1.180 86 G CA 1.805 47.107 45.100 0.337 0.000 0.774 86 G HN 0.408 nan 8.290 nan 0.000 0.562 87 W N 1.167 122.547 121.300 0.132 0.000 2.418 87 W HA 0.162 4.821 4.660 -0.002 0.000 0.292 87 W C 3.008 179.620 176.519 0.155 0.000 1.213 87 W CA 0.705 58.138 57.345 0.148 0.000 1.283 87 W CB -0.965 28.553 29.460 0.098 0.000 1.119 87 W HN 0.173 nan 8.180 nan 0.000 0.542 88 S N -0.629 115.245 115.700 0.290 0.000 2.348 88 S HA -0.213 4.256 4.470 -0.001 0.000 0.221 88 S C 1.665 176.306 174.600 0.068 0.000 1.033 88 S CA 1.424 59.677 58.200 0.088 0.000 1.010 88 S CB -0.953 62.190 63.200 -0.095 0.000 0.891 88 S HN 0.265 nan 8.310 nan 0.000 0.442 89 Y N -0.298 120.117 120.300 0.192 0.000 2.274 89 Y HA -0.186 4.364 4.550 -0.001 0.000 0.290 89 Y C 2.343 178.351 175.900 0.179 0.000 1.145 89 Y CA 1.366 59.569 58.100 0.173 0.000 1.203 89 Y CB -0.308 38.259 38.460 0.178 0.000 0.984 89 Y HN 0.333 nan 8.280 nan 0.000 0.533 90 Y N -0.544 119.909 120.300 0.254 0.000 2.200 90 Y HA -0.248 4.301 4.550 -0.001 0.000 0.290 90 Y C 2.263 178.226 175.900 0.105 0.000 1.137 90 Y CA 0.972 59.171 58.100 0.166 0.000 1.163 90 Y CB -0.828 37.709 38.460 0.128 0.000 0.988 90 Y HN 0.083 nan 8.280 nan 0.000 0.518 91 C N 0.520 119.814 119.300 -0.010 0.000 2.432 91 C HA -0.020 4.440 4.460 -0.001 0.000 0.282 91 C C 2.891 177.810 174.990 -0.118 0.000 1.388 91 C CA 1.115 60.059 59.018 -0.123 0.000 1.777 91 C CB -1.789 25.953 27.740 0.003 0.000 1.882 91 C HN 0.805 nan 8.230 nan 0.000 0.520 92 G N 0.251 109.025 108.800 -0.043 0.000 2.471 92 G HA2 0.069 4.028 3.960 -0.001 0.000 0.219 92 G HA3 0.069 4.028 3.960 -0.001 0.000 0.219 92 G C 1.584 176.405 174.900 -0.131 0.000 1.125 92 G CA 1.066 46.131 45.100 -0.058 0.000 0.775 92 G HN 0.590 nan 8.290 nan 0.000 0.548 93 G N -0.242 108.495 108.800 -0.106 0.000 2.986 93 G HA2 0.325 4.284 3.960 -0.001 0.000 0.213 93 G HA3 0.325 4.284 3.960 -0.001 0.000 0.213 93 G C 0.553 175.433 174.900 -0.035 0.000 1.156 93 G CA -0.491 44.592 45.100 -0.030 0.000 0.763 93 G HN 0.328 nan 8.290 nan 0.000 0.547 94 L N 0.767 121.896 121.223 -0.157 0.000 2.380 94 L HA 0.336 4.676 4.340 -0.001 0.000 0.273 94 L C 2.114 178.938 176.870 -0.077 0.000 1.138 94 L CA -0.369 54.388 54.840 -0.139 0.000 0.832 94 L CB 0.930 42.866 42.059 -0.205 0.000 1.124 94 L HN 0.254 nan 8.230 nan 0.000 0.454 95 K N 3.116 123.493 120.400 -0.039 0.000 2.015 95 K HA -0.247 4.072 4.320 -0.001 0.000 0.220 95 K C 1.338 177.912 176.600 -0.043 0.000 1.055 95 K CA 2.453 58.725 56.287 -0.024 0.000 0.951 95 K CB -1.035 31.456 32.500 -0.015 0.000 0.725 95 K HN 0.764 nan 8.250 nan 0.000 0.449 96 N N 0.394 119.065 118.700 -0.048 0.000 2.609 96 N HA -0.003 4.736 4.740 -0.001 0.000 0.190 96 N C -0.094 175.384 175.510 -0.054 0.000 1.157 96 N CA 0.426 53.447 53.050 -0.048 0.000 0.918 96 N CB -0.266 38.194 38.487 -0.046 0.000 0.978 96 N HN 0.315 nan 8.380 nan 0.000 0.448 97 V N 2.014 121.887 119.914 -0.068 0.000 2.455 97 V HA 0.141 4.261 4.120 -0.001 0.000 0.273 97 V C 1.347 177.396 176.094 -0.076 0.000 1.045 97 V CA -0.237 62.021 62.300 -0.071 0.000 0.976 97 V CB 1.723 33.494 31.823 -0.087 0.000 0.993 97 V HN 0.073 nan 8.190 nan 0.000 0.475 98 R N 2.691 123.154 120.500 -0.062 0.000 2.142 98 R HA 0.288 4.627 4.340 -0.001 0.000 0.204 98 R C 0.602 176.861 176.300 -0.068 0.000 1.059 98 R CA 0.355 56.416 56.100 -0.064 0.000 1.055 98 R CB 0.547 30.819 30.300 -0.047 0.000 0.976 98 R HN 0.811 nan 8.270 nan 0.000 0.483 99 E N 0.420 120.589 120.200 -0.052 0.000 2.343 99 E HA 0.351 4.700 4.350 -0.001 0.000 0.278 99 E C -1.630 174.950 176.600 -0.033 0.000 0.910 99 E CA -0.460 55.913 56.400 -0.046 0.000 0.757 99 E CB 2.418 32.099 29.700 -0.031 0.000 1.218 99 E HN -0.228 nan 8.360 nan 0.000 0.435 100 V N 3.841 123.734 119.914 -0.036 0.000 2.588 100 V HA 0.481 4.600 4.120 -0.001 0.000 0.304 100 V C -0.543 175.536 176.094 -0.025 0.000 1.042 100 V CA -0.815 61.469 62.300 -0.027 0.000 0.877 100 V CB 1.811 33.612 31.823 -0.036 0.000 0.996 100 V HN 0.576 nan 8.190 nan 0.000 0.425 101 K N 2.886 123.278 120.400 -0.013 0.000 2.502 101 K HA 0.670 4.990 4.320 -0.001 0.000 0.254 101 K C -0.170 176.414 176.600 -0.027 0.000 0.947 101 K CA -0.333 55.947 56.287 -0.012 0.000 0.834 101 K CB 1.768 34.279 32.500 0.017 0.000 1.112 101 K HN 0.938 nan 8.250 nan 0.000 0.427 102 G N 4.046 112.819 108.800 -0.045 0.000 2.371 102 G HA2 0.616 4.575 3.960 -0.001 0.000 0.326 102 G HA3 0.616 4.575 3.960 -0.001 0.000 0.326 102 G C -1.001 173.866 174.900 -0.054 0.000 1.127 102 G CA -0.672 44.393 45.100 -0.058 0.000 0.885 102 G HN 0.500 nan 8.290 nan 0.000 0.477 103 L N 1.555 122.733 121.223 -0.076 0.000 2.438 103 L HA 0.650 4.990 4.340 -0.001 0.000 0.270 103 L C -0.110 176.712 176.870 -0.080 0.000 0.972 103 L CA -0.790 54.010 54.840 -0.067 0.000 0.831 103 L CB 2.665 44.679 42.059 -0.076 0.000 1.273 103 L HN 0.762 nan 8.230 nan 0.000 0.405 104 T N -2.272 112.251 114.554 -0.051 0.000 2.864 104 T HA 0.335 4.684 4.350 -0.001 0.000 0.299 104 T C 0.349 175.028 174.700 -0.036 0.000 1.166 104 T CA -0.921 61.149 62.100 -0.050 0.000 1.007 104 T CB 2.776 71.623 68.868 -0.036 0.000 1.219 104 T HN 0.488 nan 8.240 nan 0.000 0.506 105 K N 0.702 121.073 120.400 -0.049 0.000 2.001 105 K HA 0.306 4.625 4.320 -0.001 0.000 0.208 105 K C 1.329 177.889 176.600 -0.066 0.000 1.048 105 K CA 1.736 57.978 56.287 -0.075 0.000 0.932 105 K CB -1.021 31.385 32.500 -0.156 0.000 0.715 105 K HN 1.147 nan 8.250 nan 0.000 0.437 106 G N -0.719 108.058 108.800 -0.039 0.000 2.645 106 G HA2 0.050 4.009 3.960 -0.001 0.000 0.239 106 G HA3 0.050 4.009 3.960 -0.001 0.000 0.239 106 G C 0.227 175.144 174.900 0.027 0.000 1.331 106 G CA -0.349 44.761 45.100 0.017 0.000 0.890 106 G HN 1.022 nan 8.290 nan 0.000 0.572 107 G N -1.537 107.298 108.800 0.057 0.000 2.730 107 G HA2 0.342 4.301 3.960 -0.001 0.000 0.686 107 G HA3 0.342 4.301 3.960 -0.001 0.000 0.686 107 G C -1.648 173.334 174.900 0.137 0.000 1.343 107 G CA 0.518 45.665 45.100 0.078 0.000 0.826 107 G HN 1.601 nan 8.290 nan 0.000 0.582 108 P HA 0.278 nan 4.420 nan 0.000 0.261 108 P C 1.095 178.459 177.300 0.107 0.000 1.173 108 P CA 1.989 65.141 63.100 0.087 0.000 0.760 108 P CB 0.257 31.994 31.700 0.062 0.000 0.783 109 G N 1.724 110.539 108.800 0.024 0.000 2.221 109 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.265 109 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.265 109 G C -0.304 174.415 174.900 -0.302 0.000 1.041 109 G CA 0.195 45.233 45.100 -0.102 0.000 0.807 109 G HN 0.836 nan 8.290 nan 0.000 0.502 110 H N -1.162 117.916 119.070 0.015 0.000 3.046 110 H HA 0.469 5.024 4.556 -0.001 0.000 0.363 110 H C -0.364 174.972 175.328 0.013 0.000 1.203 110 H CA -0.866 55.190 56.048 0.015 0.000 1.169 110 H CB 1.090 30.863 29.762 0.017 0.000 1.851 110 H HN 0.261 nan 8.280 nan 0.000 0.546 111 E N 1.836 122.114 120.200 0.130 0.000 2.384 111 E HA 0.075 4.424 4.350 -0.001 0.000 0.266 111 E C -0.464 176.178 176.600 0.071 0.000 1.012 111 E CA 0.193 56.638 56.400 0.076 0.000 0.901 111 E CB 0.722 30.452 29.700 0.050 0.000 0.967 111 E HN 0.371 nan 8.360 nan 0.000 0.435 112 E N 3.964 124.200 120.200 0.059 0.000 2.238 112 E HA 0.273 4.622 4.350 -0.001 0.000 0.267 112 E C -2.318 174.315 176.600 0.057 0.000 0.887 112 E CA -2.237 54.194 56.400 0.052 0.000 0.769 112 E CB 1.652 31.382 29.700 0.051 0.000 1.187 112 E HN 0.350 nan 8.360 nan 0.000 0.416 113 P HA 0.029 nan 4.420 nan 0.000 0.265 113 P C -0.409 176.955 177.300 0.106 0.000 1.187 113 P CA 0.542 63.691 63.100 0.082 0.000 0.766 113 P CB 0.745 32.478 31.700 0.056 0.000 0.820 114 I N 4.981 125.649 120.570 0.163 0.000 2.378 114 I HA 0.260 4.430 4.170 -0.001 0.000 0.291 114 I C -1.904 174.326 176.117 0.189 0.000 0.992 114 I CA -2.762 58.618 61.300 0.132 0.000 1.154 114 I CB 2.148 40.206 38.000 0.097 0.000 1.315 114 I HN 0.169 nan 8.210 nan 0.000 0.448 115 P HA 0.247 nan 4.420 nan 0.000 0.282 115 P C -1.049 176.219 177.300 -0.054 0.000 1.262 115 P CA -0.194 62.963 63.100 0.095 0.000 0.773 115 P CB 1.087 32.801 31.700 0.023 0.000 0.879 116 M N 1.838 121.353 119.600 -0.141 0.000 2.727 116 M HA 0.250 4.729 4.480 -0.001 0.000 0.300 116 M C 0.645 176.659 176.300 -0.476 0.000 1.246 116 M CA -0.726 54.329 55.300 -0.409 0.000 0.835 116 M CB 1.946 34.036 32.600 -0.851 0.000 1.755 116 M HN 0.360 nan 8.290 nan 0.000 0.473 117 S N -1.420 113.982 115.700 -0.496 0.000 2.711 117 S HA 0.206 4.675 4.470 -0.001 0.000 0.247 117 S C 0.293 174.809 174.600 -0.140 0.000 1.079 117 S CA -0.519 57.247 58.200 -0.723 0.000 1.050 117 S CB -0.825 61.999 63.200 -0.625 0.000 0.885 117 S HN 0.775 nan 8.310 nan 0.000 0.498 118 T N -0.223 114.303 114.554 -0.046 0.000 2.856 118 T HA 0.247 4.596 4.350 -0.001 0.000 0.306 118 T C -0.067 174.823 174.700 0.318 0.000 1.062 118 T CA -0.473 61.674 62.100 0.079 0.000 1.083 118 T CB -0.086 68.793 68.868 0.018 0.000 0.984 118 T HN 0.309 nan 8.240 nan 0.000 0.542 119 Y N 1.674 122.036 120.300 0.103 0.000 2.887 119 Y HA 0.245 4.794 4.550 -0.001 0.000 0.350 119 Y C 1.532 177.494 175.900 0.104 0.000 1.294 119 Y CA 0.974 59.130 58.100 0.094 0.000 1.622 119 Y CB -0.904 37.569 38.460 0.022 0.000 1.201 119 Y HN 1.260 nan 8.280 nan 0.000 0.546 120 G N 5.725 114.267 108.800 -0.429 0.000 2.136 120 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.242 120 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.242 120 G C 0.927 175.734 174.900 -0.155 0.000 0.989 120 G CA 0.314 45.150 45.100 -0.441 0.000 0.682 120 G HN 1.018 nan 8.290 nan 0.000 0.522 121 W N 1.494 122.789 121.300 -0.009 0.000 2.392 121 W HA -0.192 4.467 4.660 -0.001 0.000 0.279 121 W C 1.480 178.029 176.519 0.050 0.000 1.225 121 W CA 1.225 58.640 57.345 0.117 0.000 1.233 121 W CB -1.086 28.470 29.460 0.160 0.000 1.122 121 W HN 0.626 nan 8.180 nan 0.000 0.561 122 N N 1.482 119.662 118.700 -0.867 0.000 2.573 122 N HA -0.129 4.610 4.740 -0.001 0.000 0.187 122 N C 1.502 176.808 175.510 -0.339 0.000 1.107 122 N CA 1.362 53.906 53.050 -0.844 0.000 0.918 122 N CB -0.701 37.116 38.487 -1.116 0.000 0.966 122 N HN 0.241 nan 8.380 nan 0.000 0.448 123 L N -0.191 120.893 121.223 -0.232 0.000 2.640 123 L HA 0.301 4.640 4.340 -0.001 0.000 0.230 123 L C -0.233 176.593 176.870 -0.073 0.000 1.123 123 L CA -0.296 54.457 54.840 -0.146 0.000 0.900 123 L CB 0.370 42.334 42.059 -0.159 0.000 1.146 123 L HN 0.052 nan 8.230 nan 0.000 0.484 124 V N 1.320 121.219 119.914 -0.025 0.000 2.370 124 V HA 0.318 4.437 4.120 -0.001 0.000 0.279 124 V C 0.053 176.147 176.094 -0.001 0.000 1.029 124 V CA -0.424 61.858 62.300 -0.029 0.000 0.870 124 V CB 1.252 33.031 31.823 -0.074 0.000 0.984 124 V HN 0.264 nan 8.190 nan 0.000 0.451 125 R N 4.838 125.324 120.500 -0.024 0.000 2.360 125 R HA 0.617 4.956 4.340 -0.001 0.000 0.318 125 R C -1.584 174.700 176.300 -0.026 0.000 0.950 125 R CA -0.805 55.296 56.100 0.000 0.000 0.837 125 R CB 1.638 31.943 30.300 0.008 0.000 1.165 125 R HN 0.407 nan 8.270 nan 0.000 0.458 126 L N 3.948 125.158 121.223 -0.021 0.000 2.325 126 L HA 0.321 4.661 4.340 -0.001 0.000 0.281 126 L C -0.380 176.490 176.870 0.000 0.000 1.004 126 L CA -0.293 54.527 54.840 -0.033 0.000 0.823 126 L CB 1.644 43.668 42.059 -0.059 0.000 1.236 126 L HN 0.579 nan 8.230 nan 0.000 0.415 127 Q N 1.764 121.563 119.800 -0.002 0.000 2.356 127 Q HA 0.826 5.165 4.340 -0.001 0.000 0.270 127 Q C -0.770 175.232 176.000 0.004 0.000 1.058 127 Q CA -0.809 55.000 55.803 0.010 0.000 0.802 127 Q CB 2.262 31.011 28.738 0.017 0.000 1.303 127 Q HN 0.546 nan 8.270 nan 0.000 0.444 128 S N 0.281 115.987 115.700 0.010 0.000 2.768 128 S HA 0.815 5.285 4.470 -0.001 0.000 0.300 128 S C 0.840 175.445 174.600 0.008 0.000 1.122 128 S CA -0.243 57.960 58.200 0.005 0.000 0.995 128 S CB 1.104 64.311 63.200 0.012 0.000 1.195 128 S HN 1.532 nan 8.310 nan 0.000 0.547 129 G N -1.061 107.739 108.800 0.001 0.000 2.143 129 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.248 129 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.248 129 G C -0.207 174.699 174.900 0.010 0.000 0.991 129 G CA 0.117 45.218 45.100 0.003 0.000 0.689 129 G HN 1.108 nan 8.290 nan 0.000 0.522 130 V N 0.557 120.477 119.914 0.009 0.000 2.555 130 V HA 0.603 4.722 4.120 -0.001 0.000 0.302 130 V C -0.520 175.595 176.094 0.034 0.000 1.038 130 V CA -0.847 61.470 62.300 0.028 0.000 0.887 130 V CB 2.061 33.899 31.823 0.025 0.000 0.991 130 V HN 0.314 nan 8.190 nan 0.000 0.434 131 D N 3.327 123.780 120.400 0.087 0.000 2.460 131 D HA 0.195 4.834 4.640 -0.001 0.000 0.232 131 D C 1.015 177.410 176.300 0.158 0.000 1.079 131 D CA -0.339 53.751 54.000 0.149 0.000 0.864 131 D CB 2.065 43.010 40.800 0.243 0.000 1.048 131 D HN 0.400 nan 8.370 nan 0.000 0.523 132 V N 2.522 122.433 119.914 -0.005 0.000 2.469 132 V HA -0.200 3.919 4.120 -0.001 0.000 0.251 132 V C 1.850 177.905 176.094 -0.066 0.000 1.064 132 V CA 1.157 63.398 62.300 -0.098 0.000 1.066 132 V CB -1.272 30.337 31.823 -0.358 0.000 0.667 132 V HN 0.409 nan 8.190 nan 0.000 0.461 133 F N 0.020 119.995 119.950 0.043 0.000 2.408 133 F HA 0.148 4.674 4.527 -0.002 0.000 0.300 133 F C 1.423 176.914 175.800 -0.514 0.000 1.090 133 F CA 1.216 59.099 58.000 -0.195 0.000 1.427 133 F CB -0.255 38.594 39.000 -0.251 0.000 1.070 133 F HN 0.217 nan 8.300 nan 0.000 0.549 134 F N 0.150 120.238 119.950 0.231 0.000 2.835 134 F HA 0.310 4.837 4.527 -0.001 0.000 0.342 134 F C 0.227 176.097 175.800 0.117 0.000 1.202 134 F CA -1.011 57.082 58.000 0.155 0.000 1.240 134 F CB 0.067 39.139 39.000 0.120 0.000 1.005 134 F HN -0.242 nan 8.300 nan 0.000 0.507 135 I N -1.439 119.263 120.570 0.221 0.000 2.693 135 I HA 0.705 4.874 4.170 -0.001 0.000 0.303 135 I C -2.536 173.643 176.117 0.103 0.000 1.025 135 I CA -2.495 58.910 61.300 0.176 0.000 1.086 135 I CB 1.821 39.944 38.000 0.205 0.000 1.268 135 I HN -0.227 nan 8.210 nan 0.000 0.440 136 P HA 0.366 nan 4.420 nan 0.000 0.276 136 P C -2.653 174.410 177.300 -0.395 0.000 1.230 136 P CA -1.118 61.898 63.100 -0.138 0.000 0.776 136 P CB 0.116 31.756 31.700 -0.100 0.000 0.888 137 P HA 0.170 nan 4.420 nan 0.000 0.269 137 P C -0.229 176.472 177.300 -0.998 0.000 1.209 137 P CA 0.413 62.488 63.100 -1.707 0.000 0.776 137 P CB 0.563 31.474 31.700 -1.316 0.000 0.876 138 E N 1.275 120.887 120.200 -0.980 0.000 2.299 138 E HA 0.370 4.719 4.350 -0.001 0.000 0.265 138 E C -0.322 176.223 176.600 -0.092 0.000 0.911 138 E CA -1.045 55.189 56.400 -0.276 0.000 0.789 138 E CB 1.520 31.215 29.700 -0.009 0.000 1.246 138 E HN 0.283 nan 8.360 nan 0.000 0.427 139 R N 0.505 120.983 120.500 -0.036 0.000 2.585 139 R HA 0.100 4.440 4.340 -0.001 0.000 0.275 139 R C -0.384 175.961 176.300 0.076 0.000 1.018 139 R CA 0.253 56.358 56.100 0.009 0.000 1.072 139 R CB -0.385 29.916 30.300 0.003 0.000 0.953 139 R HN 0.556 nan 8.270 nan 0.000 0.419 140 C N 0.016 119.370 119.300 0.090 0.000 2.891 140 C HA 0.330 4.789 4.460 -0.001 0.000 0.342 140 C C 0.336 175.370 174.990 0.074 0.000 1.126 140 C CA -1.047 58.037 59.018 0.110 0.000 1.322 140 C CB 1.875 29.733 27.740 0.196 0.000 1.763 140 C HN 0.775 nan 8.230 nan 0.000 0.491 141 D N 0.631 121.061 120.400 0.049 0.000 2.277 141 D HA 0.086 4.725 4.640 -0.001 0.000 0.209 141 D C 0.759 177.075 176.300 0.026 0.000 0.970 141 D CA 1.496 55.513 54.000 0.030 0.000 0.874 141 D CB 0.664 41.470 40.800 0.010 0.000 0.982 141 D HN 0.793 nan 8.370 nan 0.000 0.504 142 T N 0.112 114.685 114.554 0.031 0.000 2.971 142 T HA 0.490 4.840 4.350 -0.001 0.000 0.304 142 T C -1.785 172.941 174.700 0.044 0.000 1.038 142 T CA -0.788 61.325 62.100 0.022 0.000 1.007 142 T CB 1.293 70.153 68.868 -0.013 0.000 1.055 142 T HN -0.089 nan 8.240 nan 0.000 0.451 143 L N 6.117 127.376 121.223 0.060 0.000 2.349 143 L HA 0.739 5.078 4.340 -0.001 0.000 0.278 143 L C -1.527 175.382 176.870 0.065 0.000 0.996 143 L CA -0.579 54.287 54.840 0.044 0.000 0.825 143 L CB 1.069 43.150 42.059 0.036 0.000 1.243 143 L HN 0.688 nan 8.230 nan 0.000 0.412 144 L N 4.846 126.117 121.223 0.081 0.000 2.331 144 L HA 0.680 5.019 4.340 -0.001 0.000 0.275 144 L C -0.810 176.167 176.870 0.178 0.000 1.022 144 L CA -0.716 54.269 54.840 0.240 0.000 0.812 144 L CB 1.925 44.231 42.059 0.412 0.000 1.257 144 L HN 0.686 nan 8.230 nan 0.000 0.435 145 C N 1.565 121.043 119.300 0.296 0.000 2.705 145 C HA 0.334 4.793 4.460 -0.001 0.000 0.369 145 C C -0.284 174.744 174.990 0.062 0.000 1.069 145 C CA -0.503 58.550 59.018 0.059 0.000 1.260 145 C CB 1.108 28.832 27.740 -0.027 0.000 1.764 145 C HN 0.880 nan 8.230 nan 0.000 0.469 146 D N 4.047 124.306 120.400 -0.236 0.000 2.670 146 D HA 0.349 4.989 4.640 -0.001 0.000 0.255 146 D C 0.234 176.439 176.300 -0.159 0.000 1.286 146 D CA 0.093 53.914 54.000 -0.297 0.000 0.830 146 D CB 0.072 40.325 40.800 -0.912 0.000 1.065 146 D HN 0.657 nan 8.370 nan 0.000 0.486 147 I N 0.253 120.763 120.570 -0.101 0.000 2.428 147 I HA 0.492 4.662 4.170 -0.001 0.000 0.289 147 I C 0.760 176.884 176.117 0.012 0.000 1.019 147 I CA -0.176 61.095 61.300 -0.049 0.000 1.351 147 I CB 1.658 39.618 38.000 -0.067 0.000 1.412 147 I HN 0.099 nan 8.210 nan 0.000 0.513 148 G N 5.184 114.007 108.800 0.038 0.000 2.509 148 G HA2 0.006 3.965 3.960 -0.001 0.000 0.216 148 G HA3 0.006 3.965 3.960 -0.001 0.000 0.216 148 G C -0.995 173.940 174.900 0.058 0.000 3.092 148 G CA -0.799 44.331 45.100 0.051 0.000 0.700 148 G HN 0.685 nan 8.290 nan 0.000 0.451 149 E N 2.138 122.381 120.200 0.071 0.000 2.180 149 E HA 0.497 4.846 4.350 -0.001 0.000 0.283 149 E C 1.119 177.761 176.600 0.070 0.000 1.061 149 E CA -0.224 56.219 56.400 0.071 0.000 0.861 149 E CB 0.614 30.360 29.700 0.077 0.000 1.056 149 E HN 0.580 nan 8.360 nan 0.000 0.407 150 S N 3.358 119.109 115.700 0.084 0.000 2.593 150 S HA 0.292 4.761 4.470 -0.001 0.000 0.269 150 S C 0.007 174.659 174.600 0.086 0.000 1.334 150 S CA -0.645 57.617 58.200 0.103 0.000 1.015 150 S CB 1.559 64.846 63.200 0.146 0.000 0.912 150 S HN 0.406 nan 8.310 nan 0.000 0.541 151 S N 0.672 116.428 115.700 0.093 0.000 2.537 151 S HA 0.550 5.020 4.470 -0.001 0.000 0.270 151 S C -2.609 172.037 174.600 0.077 0.000 1.142 151 S CA -1.308 56.932 58.200 0.068 0.000 0.870 151 S CB 1.341 64.570 63.200 0.048 0.000 1.112 151 S HN 0.435 nan 8.310 nan 0.000 0.466 152 P HA -0.028 nan 4.420 nan 0.000 0.221 152 P C -0.148 177.182 177.300 0.050 0.000 1.145 152 P CA 0.775 63.899 63.100 0.039 0.000 0.795 152 P CB 0.027 31.729 31.700 0.004 0.000 0.775 153 N N -0.155 118.574 118.700 0.048 0.000 2.439 153 N HA 0.075 4.815 4.740 -0.001 0.000 0.249 153 N C -1.621 173.929 175.510 0.066 0.000 1.003 153 N CA -2.185 50.894 53.050 0.049 0.000 0.942 153 N CB 1.173 39.677 38.487 0.028 0.000 1.115 153 N HN -0.040 nan 8.380 nan 0.000 0.505 154 P HA -0.106 nan 4.420 nan 0.000 0.222 154 P C 1.013 178.324 177.300 0.020 0.000 1.147 154 P CA 1.256 64.416 63.100 0.100 0.000 0.790 154 P CB 0.099 31.927 31.700 0.214 0.000 0.780 155 T N -3.073 111.494 114.554 0.022 0.000 2.942 155 T HA -0.019 4.331 4.350 -0.001 0.000 0.265 155 T C 1.973 176.666 174.700 -0.012 0.000 1.062 155 T CA 0.635 62.733 62.100 -0.003 0.000 1.139 155 T CB -1.338 67.532 68.868 0.004 0.000 0.883 155 T HN -0.121 nan 8.240 nan 0.000 0.468 156 V N 2.064 121.978 119.914 0.000 0.000 2.307 156 V HA -0.137 3.983 4.120 -0.001 0.000 0.245 156 V C 2.754 178.843 176.094 -0.008 0.000 1.045 156 V CA 1.950 64.249 62.300 -0.002 0.000 1.024 156 V CB -0.652 31.177 31.823 0.010 0.000 0.651 156 V HN 0.562 nan 8.190 nan 0.000 0.449 157 E N 0.350 120.548 120.200 -0.004 0.000 2.106 157 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 157 E C 2.324 178.890 176.600 -0.057 0.000 0.984 157 E CA 1.181 57.572 56.400 -0.015 0.000 0.806 157 E CB -0.340 29.359 29.700 -0.001 0.000 0.750 157 E HN 0.596 nan 8.360 nan 0.000 0.458 158 A N 1.300 124.070 122.820 -0.083 0.000 1.908 158 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 158 A C 2.420 179.961 177.584 -0.070 0.000 1.181 158 A CA 1.824 53.798 52.037 -0.105 0.000 0.627 158 A CB -1.084 17.855 19.000 -0.101 0.000 0.818 158 A HN 0.368 nan 8.150 nan 0.000 0.445 159 G N -0.903 107.866 108.800 -0.051 0.000 2.403 159 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.216 159 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.216 159 G C 1.751 176.622 174.900 -0.048 0.000 1.154 159 G CA 0.719 45.791 45.100 -0.048 0.000 0.784 159 G HN 0.563 nan 8.290 nan 0.000 0.538 160 R N -0.153 120.326 120.500 -0.035 0.000 2.092 160 R HA -0.011 4.328 4.340 -0.001 0.000 0.231 160 R C 2.762 179.070 176.300 0.012 0.000 1.119 160 R CA 1.601 57.692 56.100 -0.015 0.000 0.970 160 R CB -0.502 29.805 30.300 0.012 0.000 0.864 160 R HN 0.255 nan 8.270 nan 0.000 0.440 161 T N 1.535 116.081 114.554 -0.013 0.000 2.737 161 T HA -0.036 4.314 4.350 -0.001 0.000 0.265 161 T C 1.878 176.571 174.700 -0.013 0.000 1.038 161 T CA 0.875 62.965 62.100 -0.016 0.000 1.144 161 T CB -0.103 68.726 68.868 -0.064 0.000 0.866 161 T HN 0.109 nan 8.240 nan 0.000 0.434 162 L N 0.522 121.725 121.223 -0.033 0.000 2.083 162 L HA -0.080 4.260 4.340 -0.001 0.000 0.209 162 L C 2.901 179.772 176.870 0.003 0.000 1.083 162 L CA 1.256 56.077 54.840 -0.032 0.000 0.752 162 L CB -0.473 41.559 42.059 -0.044 0.000 0.899 162 L HN 0.166 nan 8.230 nan 0.000 0.433 163 R N 0.059 120.563 120.500 0.006 0.000 2.096 163 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 163 R C 2.243 178.695 176.300 0.253 0.000 1.127 163 R CA 1.819 57.935 56.100 0.028 0.000 0.968 163 R CB -0.095 30.119 30.300 -0.143 0.000 0.861 163 R HN 0.426 nan 8.270 nan 0.000 0.440 164 V N -1.814 118.247 119.914 0.245 0.000 2.788 164 V HA -0.036 4.084 4.120 -0.001 0.000 0.251 164 V C 1.964 178.123 176.094 0.108 0.000 1.068 164 V CA 1.055 63.492 62.300 0.227 0.000 1.090 164 V CB -0.343 31.559 31.823 0.131 0.000 0.710 164 V HN 0.202 nan 8.190 nan 0.000 0.467 165 L N 0.726 121.990 121.223 0.069 0.000 2.141 165 L HA -0.052 4.288 4.340 -0.001 0.000 0.209 165 L C 2.589 179.486 176.870 0.045 0.000 1.094 165 L CA 1.601 56.459 54.840 0.030 0.000 0.763 165 L CB -0.730 41.302 42.059 -0.045 0.000 0.908 165 L HN 0.392 nan 8.230 nan 0.000 0.437 166 N N -0.161 118.575 118.700 0.060 0.000 2.354 166 N HA -0.100 4.640 4.740 -0.001 0.000 0.179 166 N C 1.798 177.370 175.510 0.103 0.000 1.021 166 N CA 0.717 53.805 53.050 0.064 0.000 0.887 166 N CB 0.176 38.690 38.487 0.045 0.000 0.974 166 N HN 0.332 nan 8.380 nan 0.000 0.437 167 L N 1.256 122.561 121.223 0.136 0.000 1.993 167 L HA -0.091 4.248 4.340 -0.001 0.000 0.206 167 L C 2.232 179.213 176.870 0.185 0.000 1.074 167 L CA 1.214 56.144 54.840 0.150 0.000 0.746 167 L CB -0.550 41.528 42.059 0.031 0.000 0.896 167 L HN -0.002 nan 8.230 nan 0.000 0.435 168 V N -2.229 117.727 119.914 0.070 0.000 2.660 168 V HA -0.286 3.834 4.120 -0.001 0.000 0.257 168 V C 2.165 178.321 176.094 0.102 0.000 1.088 168 V CA 2.103 64.434 62.300 0.051 0.000 1.106 168 V CB -0.947 30.872 31.823 -0.006 0.000 0.686 168 V HN 0.646 nan 8.190 nan 0.000 0.481 169 E N 1.154 121.417 120.200 0.105 0.000 2.106 169 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 169 E C 1.793 178.449 176.600 0.094 0.000 0.984 169 E CA 1.407 57.853 56.400 0.078 0.000 0.806 169 E CB -0.098 29.658 29.700 0.094 0.000 0.750 169 E HN 0.738 nan 8.360 nan 0.000 0.458 170 N N -0.639 118.142 118.700 0.134 0.000 2.515 170 N HA -0.095 4.644 4.740 -0.001 0.000 0.185 170 N C 0.408 175.909 175.510 -0.014 0.000 1.109 170 N CA 0.624 53.703 53.050 0.048 0.000 0.903 170 N CB -0.008 38.478 38.487 -0.001 0.000 0.969 170 N HN 0.352 nan 8.380 nan 0.000 0.450 171 W N 0.558 121.825 121.300 -0.055 0.000 2.993 171 W HA 0.369 5.030 4.660 0.001 0.000 0.290 171 W C 0.236 176.710 176.519 -0.074 0.000 1.203 171 W CA -0.382 56.930 57.345 -0.056 0.000 1.582 171 W CB 0.197 29.621 29.460 -0.060 0.000 1.033 171 W HN -0.175 nan 8.180 nan 0.000 0.594 172 L N 2.671 123.944 121.223 0.082 0.000 2.315 172 L HA 0.208 4.548 4.340 -0.001 0.000 0.283 172 L C 0.947 177.819 176.870 0.002 0.000 1.089 172 L CA -0.163 54.624 54.840 -0.088 0.000 0.833 172 L CB 0.231 42.000 42.059 -0.484 0.000 1.170 172 L HN -0.146 nan 8.230 nan 0.000 0.442 173 S N 2.854 118.589 115.700 0.058 0.000 2.747 173 S HA 0.460 4.929 4.470 -0.001 0.000 0.300 173 S C -0.216 174.483 174.600 0.166 0.000 1.121 173 S CA -1.113 57.151 58.200 0.106 0.000 0.995 173 S CB 1.610 64.850 63.200 0.067 0.000 1.113 173 S HN 0.481 nan 8.310 nan 0.000 0.547 174 N N 2.281 121.082 118.700 0.167 0.000 2.458 174 N HA 0.268 5.008 4.740 -0.001 0.000 0.270 174 N C -0.005 175.578 175.510 0.122 0.000 1.102 174 N CA 0.427 53.587 53.050 0.183 0.000 0.967 174 N CB 0.565 39.130 38.487 0.130 0.000 1.078 174 N HN 0.845 nan 8.380 nan 0.000 0.471 175 N N -0.130 118.653 118.700 0.137 0.000 3.057 175 N HA -0.165 4.574 4.740 -0.001 0.000 0.246 175 N C -1.088 174.463 175.510 0.068 0.000 1.093 175 N CA 0.851 53.951 53.050 0.083 0.000 0.818 175 N CB -1.502 37.014 38.487 0.048 0.000 1.115 175 N HN 0.623 nan 8.380 nan 0.000 0.545 176 T N -1.419 113.200 114.554 0.109 0.000 2.845 176 T HA 0.454 4.803 4.350 -0.001 0.000 0.288 176 T C 0.119 174.865 174.700 0.076 0.000 0.980 176 T CA -0.549 61.603 62.100 0.087 0.000 1.071 176 T CB 1.421 70.350 68.868 0.101 0.000 0.941 176 T HN 0.122 nan 8.240 nan 0.000 0.487 177 Q N 2.648 122.436 119.800 -0.019 0.000 2.304 177 Q HA 0.420 4.759 4.340 -0.001 0.000 0.260 177 Q C -0.562 175.383 176.000 -0.093 0.000 0.965 177 Q CA -0.026 55.682 55.803 -0.157 0.000 0.898 177 Q CB 0.719 29.373 28.738 -0.139 0.000 1.196 177 Q HN 0.804 nan 8.270 nan 0.000 0.402 178 F N -0.980 118.829 119.950 -0.235 0.000 2.613 178 F HA 0.626 5.152 4.527 -0.001 0.000 0.310 178 F C -1.067 174.556 175.800 -0.295 0.000 1.085 178 F CA -1.341 56.498 58.000 -0.268 0.000 0.945 178 F CB 1.189 39.958 39.000 -0.386 0.000 1.298 178 F HN 0.400 nan 8.300 nan 0.000 0.455 179 C N 3.863 123.201 119.300 0.065 0.000 2.660 179 C HA 0.828 5.288 4.460 -0.001 0.000 0.336 179 C C -1.420 173.732 174.990 0.269 0.000 1.058 179 C CA -0.371 58.649 59.018 0.002 0.000 1.368 179 C CB 0.097 27.706 27.740 -0.218 0.000 1.884 179 C HN 0.808 nan 8.230 nan 0.000 0.454 180 V N 6.335 126.452 119.914 0.339 0.000 2.487 180 V HA 0.448 4.567 4.120 -0.001 0.000 0.298 180 V C 0.071 176.382 176.094 0.362 0.000 1.028 180 V CA -0.627 61.892 62.300 0.366 0.000 0.860 180 V CB 1.773 33.783 31.823 0.312 0.000 0.991 180 V HN 0.816 nan 8.190 nan 0.000 0.427 181 K N 3.431 123.986 120.400 0.259 0.000 2.350 181 K HA 0.455 4.774 4.320 -0.001 0.000 0.279 181 K C -0.995 175.548 176.600 -0.096 0.000 1.027 181 K CA -0.224 55.967 56.287 -0.161 0.000 0.969 181 K CB 1.114 33.552 32.500 -0.103 0.000 0.954 181 K HN 0.494 nan 8.250 nan 0.000 0.474 182 V N 7.675 127.482 119.914 -0.179 0.000 2.276 182 V HA 0.004 4.123 4.120 -0.001 0.000 0.268 182 V C 1.204 177.238 176.094 -0.100 0.000 1.032 182 V CA -0.616 61.633 62.300 -0.084 0.000 0.810 182 V CB 0.746 32.543 31.823 -0.044 0.000 1.060 182 V HN 0.892 nan 8.190 nan 0.000 0.446 183 L N 2.717 123.896 121.223 -0.073 0.000 1.991 183 L HA -0.106 4.233 4.340 -0.001 0.000 0.221 183 L C 1.014 177.872 176.870 -0.020 0.000 1.079 183 L CA 2.240 57.063 54.840 -0.029 0.000 0.778 183 L CB -0.189 41.869 42.059 -0.001 0.000 0.893 183 L HN 0.703 nan 8.230 nan 0.000 0.437 184 N N 0.201 118.837 118.700 -0.105 0.000 2.696 184 N HA 0.223 4.962 4.740 -0.001 0.000 0.246 184 N C -2.119 173.190 175.510 -0.334 0.000 1.057 184 N CA -1.557 51.324 53.050 -0.280 0.000 0.867 184 N CB 1.453 39.711 38.487 -0.382 0.000 1.141 184 N HN 0.193 nan 8.380 nan 0.000 0.517 185 P HA 0.032 nan 4.420 nan 0.000 0.255 185 P C 0.551 177.741 177.300 -0.183 0.000 1.248 185 P CA 0.317 63.311 63.100 -0.177 0.000 0.807 185 P CB -0.021 31.643 31.700 -0.060 0.000 1.150 186 Y N -2.803 117.335 120.300 -0.270 0.000 2.476 186 Y HA 0.331 4.880 4.550 -0.001 0.000 0.283 186 Y C 1.230 177.065 175.900 -0.107 0.000 1.109 186 Y CA -0.616 57.344 58.100 -0.232 0.000 1.246 186 Y CB -1.090 37.153 38.460 -0.361 0.000 1.068 186 Y HN -0.310 nan 8.280 nan 0.000 0.552 187 M N 2.547 121.934 119.600 -0.355 0.000 2.251 187 M HA -0.040 4.439 4.480 -0.001 0.000 0.343 187 M C 1.678 177.936 176.300 -0.071 0.000 1.245 187 M CA 0.660 55.870 55.300 -0.150 0.000 1.061 187 M CB 0.667 33.129 32.600 -0.231 0.000 1.723 187 M HN 0.569 nan 8.290 nan 0.000 0.449 188 S N 1.720 117.411 115.700 -0.014 0.000 2.387 188 S HA -0.190 4.279 4.470 -0.001 0.000 0.230 188 S C 1.737 176.315 174.600 -0.036 0.000 1.035 188 S CA 1.693 59.885 58.200 -0.013 0.000 1.014 188 S CB -0.708 62.494 63.200 0.004 0.000 0.836 188 S HN 0.823 nan 8.310 nan 0.000 0.466 189 S N 1.183 116.854 115.700 -0.047 0.000 2.428 189 S HA 0.063 4.532 4.470 -0.001 0.000 0.230 189 S C 1.760 176.317 174.600 -0.073 0.000 1.014 189 S CA 0.741 58.909 58.200 -0.053 0.000 0.957 189 S CB -0.665 62.506 63.200 -0.048 0.000 0.784 189 S HN 0.371 nan 8.310 nan 0.000 0.499 190 V N 1.702 121.558 119.914 -0.096 0.000 2.649 190 V HA 0.079 4.198 4.120 -0.001 0.000 0.248 190 V C 2.327 178.353 176.094 -0.114 0.000 1.054 190 V CA 1.018 63.249 62.300 -0.116 0.000 1.073 190 V CB -0.602 31.131 31.823 -0.150 0.000 0.699 190 V HN 0.458 nan 8.190 nan 0.000 0.463 191 I N -0.088 120.427 120.570 -0.093 0.000 2.226 191 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 191 I C 2.620 178.690 176.117 -0.077 0.000 1.100 191 I CA 1.640 62.894 61.300 -0.077 0.000 1.374 191 I CB -0.235 37.739 38.000 -0.043 0.000 1.057 191 I HN 0.401 nan 8.210 nan 0.000 0.413 192 E N 0.856 121.016 120.200 -0.066 0.000 2.031 192 E HA -0.304 4.045 4.350 -0.001 0.000 0.193 192 E C 2.120 178.673 176.600 -0.079 0.000 0.994 192 E CA 1.434 57.798 56.400 -0.059 0.000 0.800 192 E CB 0.064 29.737 29.700 -0.045 0.000 0.752 192 E HN 0.114 nan 8.360 nan 0.000 0.447 193 K N 0.413 120.756 120.400 -0.094 0.000 2.063 193 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 193 K C 1.977 178.470 176.600 -0.179 0.000 1.048 193 K CA 1.293 57.511 56.287 -0.115 0.000 0.928 193 K CB -0.228 32.206 32.500 -0.110 0.000 0.713 193 K HN 0.070 nan 8.250 nan 0.000 0.442 194 M N 0.941 120.412 119.600 -0.215 0.000 2.159 194 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 194 M C 1.717 177.860 176.300 -0.262 0.000 1.063 194 M CA 1.635 56.737 55.300 -0.330 0.000 1.110 194 M CB -0.767 31.660 32.600 -0.288 0.000 1.374 194 M HN 0.253 nan 8.290 nan 0.000 0.411 195 E N -0.232 119.878 120.200 -0.150 0.000 2.072 195 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 195 E C 2.058 178.612 176.600 -0.078 0.000 0.985 195 E CA 1.267 57.613 56.400 -0.090 0.000 0.801 195 E CB -0.127 29.539 29.700 -0.056 0.000 0.750 195 E HN 0.503 nan 8.360 nan 0.000 0.452 196 A N 1.532 124.300 122.820 -0.086 0.000 1.845 196 A HA -0.171 4.148 4.320 -0.001 0.000 0.215 196 A C 2.231 179.782 177.584 -0.056 0.000 1.195 196 A CA 1.046 53.048 52.037 -0.059 0.000 0.616 196 A CB -0.855 18.113 19.000 -0.054 0.000 0.832 196 A HN 0.135 nan 8.150 nan 0.000 0.443 197 L N -0.677 120.473 121.223 -0.121 0.000 2.021 197 L HA -0.332 4.008 4.340 -0.001 0.000 0.215 197 L C 3.011 179.906 176.870 0.040 0.000 1.074 197 L CA 2.282 57.055 54.840 -0.111 0.000 0.760 197 L CB -0.577 41.164 42.059 -0.530 0.000 0.889 197 L HN 0.661 nan 8.230 nan 0.000 0.433 198 Q N -0.059 119.709 119.800 -0.052 0.000 2.124 198 Q HA -0.264 4.075 4.340 -0.001 0.000 0.202 198 Q C 2.289 178.381 176.000 0.153 0.000 0.977 198 Q CA 1.515 57.419 55.803 0.167 0.000 0.850 198 Q CB 0.060 28.849 28.738 0.086 0.000 0.901 198 Q HN 0.298 nan 8.270 nan 0.000 0.429 199 R N 0.334 120.869 120.500 0.059 0.000 2.083 199 R HA -0.155 4.185 4.340 -0.001 0.000 0.237 199 R C 2.122 178.435 176.300 0.021 0.000 1.137 199 R CA 1.995 58.117 56.100 0.035 0.000 0.951 199 R CB 0.005 30.307 30.300 0.004 0.000 0.851 199 R HN 0.051 nan 8.270 nan 0.000 0.434 200 K N -1.300 119.093 120.400 -0.011 0.000 2.243 200 K HA 0.002 4.321 4.320 -0.001 0.000 0.201 200 K C -0.389 176.019 176.600 -0.320 0.000 1.051 200 K CA 0.681 56.869 56.287 -0.164 0.000 0.970 200 K CB 0.409 32.771 32.500 -0.230 0.000 0.755 200 K HN 0.185 nan 8.250 nan 0.000 0.465 201 H N -0.962 118.248 119.070 0.233 0.000 2.840 201 H HA 0.179 4.734 4.556 -0.001 0.000 0.340 201 H C 0.305 175.908 175.328 0.458 0.000 1.004 201 H CA -0.511 55.737 56.048 0.332 0.000 1.288 201 H CB 1.701 31.690 29.762 0.378 0.000 1.607 201 H HN 0.261 nan 8.280 nan 0.000 0.522 202 G N 2.041 111.104 108.800 0.439 0.000 2.355 202 G HA2 0.240 4.200 3.960 -0.001 0.000 0.175 202 G HA3 0.240 4.200 3.960 -0.001 0.000 0.175 202 G C 0.532 175.761 174.900 0.549 0.000 1.624 202 G CA 0.561 45.885 45.100 0.373 0.000 1.021 202 G HN 0.977 nan 8.290 nan 0.000 0.465 203 G N -2.258 106.722 108.800 0.300 0.000 2.796 203 G HA2 0.441 4.400 3.960 -0.001 0.000 0.226 203 G HA3 0.441 4.400 3.960 -0.001 0.000 0.226 203 G C -0.126 175.026 174.900 0.421 0.000 1.381 203 G CA 0.495 45.742 45.100 0.244 0.000 0.867 203 G HN 2.299 nan 8.290 nan 0.000 0.552 204 A N -1.453 121.618 122.820 0.419 0.000 2.586 204 A HA 0.762 5.082 4.320 -0.001 0.000 0.290 204 A C -0.537 177.281 177.584 0.390 0.000 1.086 204 A CA -0.353 51.905 52.037 0.369 0.000 0.665 204 A CB 0.862 19.987 19.000 0.209 0.000 1.279 204 A HN 1.534 nan 8.150 nan 0.000 0.423 205 L N 0.845 122.234 121.223 0.276 0.000 2.305 205 L HA 0.595 4.934 4.340 -0.001 0.000 0.281 205 L C -0.736 176.276 176.870 0.237 0.000 1.085 205 L CA -0.608 54.384 54.840 0.253 0.000 0.813 205 L CB 1.215 43.372 42.059 0.162 0.000 1.157 205 L HN 0.437 nan 8.230 nan 0.000 0.436 206 V N 2.732 122.820 119.914 0.290 0.000 2.789 206 V HA 0.441 4.560 4.120 -0.001 0.000 0.311 206 V C -0.302 176.034 176.094 0.403 0.000 1.073 206 V CA -0.857 61.650 62.300 0.344 0.000 0.921 206 V CB 2.291 34.377 31.823 0.439 0.000 1.009 206 V HN 0.650 nan 8.190 nan 0.000 0.426 207 R N 2.931 123.592 120.500 0.270 0.000 2.297 207 R HA 0.343 4.682 4.340 -0.001 0.000 0.308 207 R C -0.264 176.006 176.300 -0.050 0.000 1.029 207 R CA 0.021 56.206 56.100 0.143 0.000 0.929 207 R CB 0.523 30.831 30.300 0.014 0.000 1.046 207 R HN 0.815 nan 8.270 nan 0.000 0.461 208 N N 4.979 123.592 118.700 -0.145 0.000 2.434 208 N HA 0.240 4.980 4.740 -0.001 0.000 0.272 208 N C -1.731 173.350 175.510 -0.715 0.000 1.040 208 N CA -1.869 50.721 53.050 -0.767 0.000 0.956 208 N CB 1.276 39.396 38.487 -0.612 0.000 1.108 208 N HN 0.424 nan 8.380 nan 0.000 0.481 209 P HA -0.125 nan 4.420 nan 0.000 0.225 209 P C 0.795 177.812 177.300 -0.471 0.000 1.148 209 P CA 1.029 63.769 63.100 -0.601 0.000 0.779 209 P CB 0.237 31.609 31.700 -0.547 0.000 0.780 210 L N -1.380 119.521 121.223 -0.536 0.000 2.552 210 L HA 0.034 4.373 4.340 -0.001 0.000 0.227 210 L C 1.000 177.731 176.870 -0.231 0.000 1.146 210 L CA 0.246 54.877 54.840 -0.349 0.000 0.858 210 L CB -0.497 41.366 42.059 -0.326 0.000 0.969 210 L HN -0.133 nan 8.230 nan 0.000 0.451 211 S N -0.030 115.543 115.700 -0.211 0.000 2.564 211 S HA 0.252 4.721 4.470 -0.001 0.000 0.278 211 S C 0.333 174.852 174.600 -0.136 0.000 1.333 211 S CA -0.534 57.608 58.200 -0.098 0.000 1.048 211 S CB 0.776 63.955 63.200 -0.035 0.000 0.900 211 S HN 0.114 nan 8.310 nan 0.000 0.505 212 R N 2.253 122.696 120.500 -0.095 0.000 2.582 212 R HA 0.267 4.606 4.340 -0.001 0.000 0.271 212 R C 1.272 177.472 176.300 -0.167 0.000 1.078 212 R CA -0.404 55.613 56.100 -0.139 0.000 1.127 212 R CB 0.059 30.307 30.300 -0.087 0.000 1.038 212 R HN 0.499 nan 8.270 nan 0.000 0.500 213 N N 0.024 118.541 118.700 -0.305 0.000 2.453 213 N HA -0.119 4.621 4.740 -0.001 0.000 0.183 213 N C 0.555 176.026 175.510 -0.064 0.000 1.041 213 N CA 1.189 54.010 53.050 -0.382 0.000 0.900 213 N CB -0.037 37.873 38.487 -0.961 0.000 0.961 213 N HN 0.574 nan 8.380 nan 0.000 0.443 214 S N -1.292 114.384 115.700 -0.040 0.000 2.607 214 S HA 0.032 4.501 4.470 -0.001 0.000 0.224 214 S C 0.811 175.671 174.600 0.434 0.000 0.969 214 S CA -0.150 58.159 58.200 0.183 0.000 0.927 214 S CB 0.072 63.272 63.200 0.001 0.000 0.772 214 S HN 0.147 nan 8.310 nan 0.000 0.533 215 T N 0.151 114.920 114.554 0.358 0.000 2.912 215 T HA 0.297 4.647 4.350 -0.001 0.000 0.299 215 T C -0.575 174.214 174.700 0.147 0.000 1.052 215 T CA -0.669 61.644 62.100 0.356 0.000 0.996 215 T CB 1.369 70.360 68.868 0.205 0.000 1.070 215 T HN 0.264 nan 8.240 nan 0.000 0.465 216 H N 2.782 121.877 119.070 0.042 0.000 2.538 216 H HA 0.309 4.864 4.556 -0.001 0.000 0.286 216 H C 0.557 175.853 175.328 -0.054 0.000 1.035 216 H CA -0.067 55.851 56.048 -0.217 0.000 1.169 216 H CB 0.086 29.755 29.762 -0.156 0.000 1.417 216 H HN 0.739 nan 8.280 nan 0.000 0.567 217 E N 1.389 121.659 120.200 0.117 0.000 2.966 217 E HA -0.078 4.272 4.350 -0.001 0.000 0.254 217 E C -0.351 176.272 176.600 0.037 0.000 0.923 217 E CA 0.522 56.946 56.400 0.039 0.000 0.960 217 E CB 0.328 30.057 29.700 0.048 0.000 0.901 217 E HN 0.349 nan 8.360 nan 0.000 0.525 218 M N 3.810 123.393 119.600 -0.028 0.000 2.550 218 M HA 0.320 4.799 4.480 -0.001 0.000 0.292 218 M C -1.366 174.900 176.300 -0.057 0.000 1.221 218 M CA -0.854 54.494 55.300 0.080 0.000 0.873 218 M CB 1.822 34.500 32.600 0.130 0.000 1.727 218 M HN 0.376 nan 8.290 nan 0.000 0.459 219 Y N 0.050 120.491 120.300 0.236 0.000 2.341 219 Y HA 0.313 4.863 4.550 -0.001 0.000 0.338 219 Y C -0.731 175.280 175.900 0.184 0.000 0.965 219 Y CA -0.327 57.880 58.100 0.179 0.000 1.108 219 Y CB 1.394 39.865 38.460 0.018 0.000 1.180 219 Y HN 0.634 nan 8.280 nan 0.000 0.458 220 W N 6.801 128.192 121.300 0.151 0.000 2.481 220 W HA 0.525 5.184 4.660 -0.003 0.000 0.320 220 W C -1.054 175.603 176.519 0.230 0.000 1.209 220 W CA -1.371 56.083 57.345 0.183 0.000 1.400 220 W CB 0.159 29.720 29.460 0.168 0.000 1.361 220 W HN 0.264 nan 8.180 nan 0.000 0.456 221 V N 4.300 124.226 119.914 0.019 0.000 2.555 221 V HA 0.475 4.595 4.120 -0.001 0.000 0.302 221 V C 1.039 176.786 176.094 -0.579 0.000 1.038 221 V CA -0.144 61.939 62.300 -0.361 0.000 0.887 221 V CB 1.220 32.818 31.823 -0.376 0.000 0.991 221 V HN 0.600 nan 8.190 nan 0.000 0.434 222 S N 3.010 117.980 115.700 -1.217 0.000 2.368 222 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 222 S C 0.958 175.277 174.600 -0.469 0.000 1.030 222 S CA 1.337 58.819 58.200 -1.197 0.000 0.999 222 S CB -0.761 61.484 63.200 -1.592 0.000 0.844 222 S HN 0.848 nan 8.310 nan 0.000 0.459 223 N N 3.004 121.490 118.700 -0.357 0.000 2.843 223 N HA 0.610 5.349 4.740 -0.001 0.000 0.284 223 N C -0.242 175.202 175.510 -0.110 0.000 1.274 223 N CA 0.374 53.310 53.050 -0.190 0.000 1.045 223 N CB 0.214 38.599 38.487 -0.168 0.000 1.370 223 N HN 0.618 nan 8.380 nan 0.000 0.525 224 A N -0.182 122.595 122.820 -0.071 0.000 2.564 224 A HA 0.857 5.176 4.320 -0.001 0.000 0.288 224 A C -0.613 177.004 177.584 0.055 0.000 1.164 224 A CA -0.568 51.473 52.037 0.006 0.000 0.712 224 A CB 1.247 20.269 19.000 0.038 0.000 1.303 224 A HN 0.211 nan 8.150 nan 0.000 0.418 225 S N -1.299 114.446 115.700 0.075 0.000 2.596 225 S HA 0.954 5.423 4.470 -0.001 0.000 0.270 225 S C -0.353 174.302 174.600 0.092 0.000 1.155 225 S CA -0.273 57.981 58.200 0.090 0.000 0.827 225 S CB 1.322 64.560 63.200 0.064 0.000 1.130 225 S HN 2.696 nan 8.310 nan 0.000 0.467 226 G N 0.967 109.823 108.800 0.092 0.000 2.318 226 G HA2 0.170 4.129 3.960 -0.001 0.000 0.302 226 G HA3 0.170 4.129 3.960 -0.001 0.000 0.302 226 G C -1.638 173.308 174.900 0.077 0.000 1.633 226 G CA -1.079 44.069 45.100 0.081 0.000 0.965 226 G HN 0.842 nan 8.290 nan 0.000 0.698 227 N N 1.137 119.873 118.700 0.060 0.000 2.452 227 N HA 0.105 4.844 4.740 -0.001 0.000 0.266 227 N C 1.839 177.377 175.510 0.048 0.000 1.209 227 N CA -0.136 52.943 53.050 0.048 0.000 0.929 227 N CB 0.557 39.067 38.487 0.039 0.000 1.063 227 N HN 0.448 nan 8.380 nan 0.000 0.472 228 I N 3.592 124.183 120.570 0.036 0.000 2.052 228 I HA -0.348 3.821 4.170 -0.001 0.000 0.235 228 I C 2.200 178.333 176.117 0.027 0.000 1.046 228 I CA 1.159 62.474 61.300 0.024 0.000 1.308 228 I CB -0.337 37.655 38.000 -0.013 0.000 1.031 228 I HN 0.377 nan 8.210 nan 0.000 0.395 229 V N 0.359 120.284 119.914 0.019 0.000 2.317 229 V HA -0.367 3.753 4.120 -0.001 0.000 0.251 229 V C 2.684 178.799 176.094 0.037 0.000 1.065 229 V CA 2.397 64.712 62.300 0.024 0.000 1.049 229 V CB -0.709 31.125 31.823 0.020 0.000 0.651 229 V HN 0.533 nan 8.190 nan 0.000 0.450 230 S N 0.448 116.170 115.700 0.037 0.000 2.353 230 S HA -0.228 4.242 4.470 -0.001 0.000 0.222 230 S C 2.275 176.905 174.600 0.050 0.000 1.035 230 S CA 2.395 60.620 58.200 0.041 0.000 1.025 230 S CB -0.442 62.782 63.200 0.040 0.000 0.902 230 S HN 0.841 nan 8.310 nan 0.000 0.440 231 S N 0.376 116.111 115.700 0.059 0.000 2.428 231 S HA 0.009 4.478 4.470 -0.001 0.000 0.230 231 S C 1.820 176.469 174.600 0.083 0.000 1.014 231 S CA 1.088 59.331 58.200 0.072 0.000 0.957 231 S CB -0.633 62.620 63.200 0.089 0.000 0.784 231 S HN 0.365 nan 8.310 nan 0.000 0.499 232 V N 2.888 122.852 119.914 0.084 0.000 2.379 232 V HA -0.079 4.040 4.120 -0.001 0.000 0.245 232 V C 2.513 178.688 176.094 0.133 0.000 1.044 232 V CA 1.654 64.026 62.300 0.120 0.000 1.036 232 V CB -0.861 31.006 31.823 0.074 0.000 0.664 232 V HN 0.508 nan 8.190 nan 0.000 0.453 233 N N -0.122 118.628 118.700 0.083 0.000 2.309 233 N HA -0.126 4.613 4.740 -0.001 0.000 0.182 233 N C 1.783 177.322 175.510 0.048 0.000 1.018 233 N CA 1.483 54.575 53.050 0.069 0.000 0.876 233 N CB -0.255 38.262 38.487 0.051 0.000 0.972 233 N HN 0.514 nan 8.380 nan 0.000 0.434 234 M N 0.179 119.804 119.600 0.042 0.000 2.159 234 M HA -0.108 4.371 4.480 -0.001 0.000 0.263 234 M C 1.166 177.456 176.300 -0.018 0.000 1.063 234 M CA 1.340 56.652 55.300 0.019 0.000 1.110 234 M CB 0.169 32.787 32.600 0.030 0.000 1.374 234 M HN -0.069 nan 8.290 nan 0.000 0.411 235 I N -0.335 120.222 120.570 -0.022 0.000 2.584 235 I HA -0.100 4.069 4.170 -0.001 0.000 0.255 235 I C 2.332 178.265 176.117 -0.307 0.000 1.145 235 I CA 0.851 62.058 61.300 -0.155 0.000 1.462 235 I CB -1.492 36.428 38.000 -0.134 0.000 1.102 235 I HN 0.282 nan 8.210 nan 0.000 0.433 236 S N 0.831 116.469 115.700 -0.103 0.000 2.368 236 S HA -0.129 4.340 4.470 -0.001 0.000 0.225 236 S C 2.127 176.674 174.600 -0.088 0.000 1.030 236 S CA 1.183 59.333 58.200 -0.084 0.000 0.999 236 S CB -0.126 63.140 63.200 0.110 0.000 0.844 236 S HN 0.387 nan 8.310 nan 0.000 0.459 237 R N 0.597 121.076 120.500 -0.034 0.000 2.075 237 R HA 0.044 4.383 4.340 -0.001 0.000 0.232 237 R C 2.523 178.804 176.300 -0.030 0.000 1.126 237 R CA 1.335 57.435 56.100 -0.001 0.000 0.963 237 R CB -0.332 29.974 30.300 0.010 0.000 0.858 237 R HN 0.404 nan 8.270 nan 0.000 0.435 238 M N 0.750 120.299 119.600 -0.086 0.000 2.108 238 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 238 M C 1.823 178.041 176.300 -0.136 0.000 1.066 238 M CA 1.761 56.998 55.300 -0.104 0.000 1.107 238 M CB -0.022 32.498 32.600 -0.134 0.000 1.356 238 M HN 0.163 nan 8.290 nan 0.000 0.406 239 L N -0.095 120.980 121.223 -0.247 0.000 2.201 239 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 239 L C 2.259 179.100 176.870 -0.048 0.000 1.105 239 L CA 0.850 55.536 54.840 -0.258 0.000 0.775 239 L CB -0.450 41.162 42.059 -0.745 0.000 0.913 239 L HN 0.383 nan 8.230 nan 0.000 0.440 240 I N -0.404 120.230 120.570 0.106 0.000 2.406 240 I HA -0.200 3.969 4.170 -0.001 0.000 0.249 240 I C 2.067 178.334 176.117 0.250 0.000 1.122 240 I CA 0.661 62.177 61.300 0.360 0.000 1.431 240 I CB -0.293 37.900 38.000 0.321 0.000 1.087 240 I HN 0.299 nan 8.210 nan 0.000 0.424 241 N N 1.327 120.093 118.700 0.111 0.000 2.149 241 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 241 N C 1.725 177.287 175.510 0.086 0.000 1.019 241 N CA 1.198 54.299 53.050 0.085 0.000 0.857 241 N CB -0.338 38.169 38.487 0.032 0.000 0.997 241 N HN 0.341 nan 8.380 nan 0.000 0.426 242 R N -0.497 120.032 120.500 0.049 0.000 2.339 242 R HA 0.050 4.389 4.340 -0.001 0.000 0.199 242 R C 1.171 177.596 176.300 0.208 0.000 1.018 242 R CA 0.152 56.292 56.100 0.067 0.000 1.036 242 R CB -0.199 30.079 30.300 -0.037 0.000 0.899 242 R HN 0.155 nan 8.270 nan 0.000 0.473 243 F N 0.708 120.790 119.950 0.219 0.000 2.234 243 F HA -0.086 4.441 4.527 -0.001 0.000 0.299 243 F C 1.388 177.208 175.800 0.034 0.000 1.087 243 F CA 0.916 58.931 58.000 0.025 0.000 1.340 243 F CB 0.051 38.976 39.000 -0.125 0.000 1.031 243 F HN -0.124 nan 8.300 nan 0.000 0.500 244 T N -1.085 113.600 114.554 0.218 0.000 3.060 244 T HA 0.577 4.926 4.350 -0.001 0.000 0.367 244 T C -0.421 174.322 174.700 0.071 0.000 1.229 244 T CA -0.483 61.688 62.100 0.119 0.000 1.104 244 T CB 0.392 69.309 68.868 0.083 0.000 1.083 244 T HN -0.109 nan 8.240 nan 0.000 0.524 245 M N 2.214 121.849 119.600 0.059 0.000 2.465 245 M HA 0.495 4.974 4.480 -0.001 0.000 0.316 245 M C 1.174 177.449 176.300 -0.041 0.000 1.121 245 M CA -0.973 54.331 55.300 0.007 0.000 0.934 245 M CB 3.094 35.706 32.600 0.021 0.000 1.692 245 M HN 0.430 nan 8.290 nan 0.000 0.444 246 R N 0.037 120.450 120.500 -0.144 0.000 2.080 246 R HA 0.047 4.387 4.340 -0.001 0.000 0.222 246 R C 0.037 176.170 176.300 -0.277 0.000 1.107 246 R CA 0.925 56.864 56.100 -0.268 0.000 0.980 246 R CB 0.337 30.363 30.300 -0.458 0.000 0.879 246 R HN 0.530 nan 8.270 nan 0.000 0.439 247 H N 0.736 119.817 119.070 0.018 0.000 2.511 247 H HA 0.182 4.737 4.556 -0.001 0.000 0.328 247 H C -0.204 175.130 175.328 0.010 0.000 1.044 247 H CA -0.347 55.710 56.048 0.014 0.000 1.212 247 H CB 1.322 31.090 29.762 0.010 0.000 1.428 247 H HN 0.127 nan 8.280 nan 0.000 0.483 248 K N 1.617 122.085 120.400 0.113 0.000 2.792 248 K HA 0.248 4.568 4.320 -0.001 0.000 0.207 248 K C 0.066 176.692 176.600 0.044 0.000 1.103 248 K CA -0.488 55.832 56.287 0.054 0.000 1.048 248 K CB 1.138 33.663 32.500 0.042 0.000 0.777 248 K HN 0.155 nan 8.250 nan 0.000 0.468 249 K N 1.658 122.095 120.400 0.062 0.000 2.249 249 K HA 0.353 4.672 4.320 -0.001 0.000 0.280 249 K C -0.620 176.001 176.600 0.035 0.000 1.033 249 K CA -0.272 56.048 56.287 0.055 0.000 0.946 249 K CB 1.142 33.676 32.500 0.057 0.000 1.005 249 K HN 0.355 nan 8.250 nan 0.000 0.469 250 A N 2.716 125.562 122.820 0.044 0.000 2.331 250 A HA 0.178 4.497 4.320 -0.001 0.000 0.283 250 A C -0.105 177.494 177.584 0.025 0.000 1.142 250 A CA -0.338 51.682 52.037 -0.028 0.000 0.812 250 A CB 0.885 19.812 19.000 -0.121 0.000 1.074 250 A HN 0.721 nan 8.150 nan 0.000 0.497 251 T N 2.297 116.825 114.554 -0.044 0.000 2.780 251 T HA 0.516 4.865 4.350 -0.001 0.000 0.294 251 T C -0.657 174.014 174.700 -0.048 0.000 0.949 251 T CA -0.004 62.108 62.100 0.019 0.000 1.074 251 T CB -0.325 68.540 68.868 -0.005 0.000 0.910 251 T HN 0.363 nan 8.240 nan 0.000 0.501 252 Y N 2.763 123.050 120.300 -0.022 0.000 2.403 252 Y HA 0.498 5.048 4.550 -0.001 0.000 0.323 252 Y C 0.802 176.695 175.900 -0.012 0.000 1.226 252 Y CA -0.793 57.296 58.100 -0.019 0.000 1.235 252 Y CB 1.265 39.716 38.460 -0.014 0.000 1.248 252 Y HN 0.745 nan 8.280 nan 0.000 0.489 253 E N 1.624 121.903 120.200 0.132 0.000 2.331 253 E HA 0.516 4.865 4.350 -0.001 0.000 0.275 253 E C -3.182 173.473 176.600 0.093 0.000 0.895 253 E CA -2.662 53.787 56.400 0.081 0.000 0.753 253 E CB 2.286 32.005 29.700 0.032 0.000 1.216 253 E HN 0.139 nan 8.360 nan 0.000 0.434 254 P HA 0.012 nan 4.420 nan 0.000 0.268 254 P C -0.568 176.770 177.300 0.064 0.000 1.208 254 P CA -0.022 63.118 63.100 0.066 0.000 0.777 254 P CB 0.466 32.194 31.700 0.046 0.000 0.875 255 D N 0.803 121.246 120.400 0.072 0.000 2.357 255 D HA 0.090 4.730 4.640 -0.001 0.000 0.242 255 D C -0.301 176.044 176.300 0.075 0.000 1.153 255 D CA -0.202 53.842 54.000 0.074 0.000 0.918 255 D CB 0.554 41.409 40.800 0.091 0.000 1.181 255 D HN -0.052 nan 8.370 nan 0.000 0.435 256 V N 2.131 122.090 119.914 0.075 0.000 2.843 256 V HA 0.078 4.197 4.120 -0.001 0.000 0.305 256 V C 0.366 176.535 176.094 0.124 0.000 1.065 256 V CA 0.142 62.499 62.300 0.094 0.000 1.116 256 V CB 1.133 33.013 31.823 0.095 0.000 0.968 256 V HN 0.559 nan 8.190 nan 0.000 0.487 257 D N 3.189 123.668 120.400 0.132 0.000 2.440 257 D HA 0.326 4.965 4.640 -0.001 0.000 0.239 257 D C 0.219 176.619 176.300 0.167 0.000 1.084 257 D CA -0.369 53.720 54.000 0.148 0.000 0.843 257 D CB 1.328 42.206 40.800 0.129 0.000 1.097 257 D HN 0.403 nan 8.370 nan 0.000 0.531 258 L N 3.464 124.781 121.223 0.158 0.000 2.653 258 L HA 0.324 4.663 4.340 -0.001 0.000 0.232 258 L C 1.673 178.598 176.870 0.092 0.000 1.169 258 L CA -0.050 54.884 54.840 0.157 0.000 0.951 258 L CB -0.669 41.494 42.059 0.173 0.000 1.181 258 L HN 0.672 nan 8.230 nan 0.000 0.460 259 G N 1.213 110.024 108.800 0.018 0.000 2.582 259 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.288 259 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.288 259 G C -0.051 174.610 174.900 -0.399 0.000 1.247 259 G CA 0.126 45.114 45.100 -0.187 0.000 0.972 259 G HN 0.627 nan 8.290 nan 0.000 0.557 260 S N -2.000 113.603 115.700 -0.163 0.000 2.611 260 S HA 0.836 5.305 4.470 -0.001 0.000 0.268 260 S C 0.329 175.052 174.600 0.205 0.000 1.156 260 S CA 0.585 58.754 58.200 -0.053 0.000 0.817 260 S CB 1.319 64.382 63.200 -0.228 0.000 1.122 260 S HN 3.263 nan 8.310 nan 0.000 0.466 261 G N 0.788 109.766 108.800 0.295 0.000 2.690 261 G HA2 0.314 4.273 3.960 -0.001 0.000 0.686 261 G HA3 0.314 4.273 3.960 -0.001 0.000 0.686 261 G C -0.191 174.884 174.900 0.292 0.000 1.277 261 G CA -0.187 45.123 45.100 0.351 0.000 0.799 261 G HN 2.138 nan 8.290 nan 0.000 0.613 262 T N -1.497 113.117 114.554 0.100 0.000 2.868 262 T HA 0.656 5.005 4.350 -0.001 0.000 0.292 262 T C 0.502 175.073 174.700 -0.215 0.000 1.028 262 T CA -0.022 61.907 62.100 -0.285 0.000 1.059 262 T CB 1.834 70.514 68.868 -0.313 0.000 0.991 262 T HN 0.866 nan 8.240 nan 0.000 0.531 263 R N 0.938 121.218 120.500 -0.365 0.000 2.589 263 R HA 0.399 4.738 4.340 -0.001 0.000 0.293 263 R C -0.750 175.431 176.300 -0.198 0.000 0.963 263 R CA -0.645 55.270 56.100 -0.309 0.000 0.905 263 R CB 0.919 30.924 30.300 -0.491 0.000 1.144 263 R HN 0.688 nan 8.270 nan 0.000 0.459 264 N N 5.699 124.335 118.700 -0.107 0.000 2.706 264 N HA 0.132 4.871 4.740 -0.001 0.000 0.240 264 N C 0.648 176.119 175.510 -0.065 0.000 1.039 264 N CA -0.194 52.806 53.050 -0.082 0.000 0.888 264 N CB 0.893 39.352 38.487 -0.046 0.000 1.128 264 N HN 0.574 nan 8.380 nan 0.000 0.512 265 I N 1.105 121.626 120.570 -0.083 0.000 2.226 265 I HA -0.101 4.069 4.170 -0.001 0.000 0.245 265 I C 1.809 177.899 176.117 -0.044 0.000 1.100 265 I CA 0.991 62.252 61.300 -0.065 0.000 1.374 265 I CB -1.671 36.284 38.000 -0.075 0.000 1.057 265 I HN 0.578 nan 8.210 nan 0.000 0.413 266 G N 1.518 110.293 108.800 -0.043 0.000 2.625 266 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.311 266 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.311 266 G C -0.139 174.745 174.900 -0.027 0.000 1.324 266 G CA 0.381 45.462 45.100 -0.032 0.000 0.918 266 G HN 0.359 nan 8.290 nan 0.000 0.556 267 I N 0.000 120.557 120.570 -0.021 0.000 2.984 267 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 267 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 267 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 267 I HN 0.000 nan 8.210 nan 0.000 0.494