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 2p3o_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 DLGSGTRN 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 0.000 176.628 176.600 0.046 0.000 1.382 7 E CA 0.000 56.425 56.400 0.041 0.000 0.976 7 E CB 0.000 29.721 29.700 0.036 0.000 0.812 8 T N 0.839 115.429 114.554 0.061 0.000 2.847 8 T HA 0.315 4.666 4.350 0.001 0.000 0.279 8 T C 1.416 176.140 174.700 0.040 0.000 0.984 8 T CA -0.785 61.351 62.100 0.059 0.000 0.988 8 T CB 0.806 69.729 68.868 0.093 0.000 1.040 8 T HN 0.557 nan 8.240 nan 0.000 0.528 9 L N 0.767 122.011 121.223 0.035 0.000 2.093 9 L HA 0.065 4.405 4.340 0.001 0.000 0.208 9 L C 2.822 179.699 176.870 0.011 0.000 1.085 9 L CA 1.655 56.519 54.840 0.039 0.000 0.755 9 L CB -1.064 41.024 42.059 0.048 0.000 0.904 9 L HN 1.053 nan 8.230 nan 0.000 0.435 10 G N -0.524 108.192 108.800 -0.140 0.000 2.440 10 G HA2 -0.292 3.669 3.960 0.001 0.000 0.218 10 G HA3 -0.292 3.669 3.960 0.001 0.000 0.218 10 G C 1.338 175.969 174.900 -0.448 0.000 1.154 10 G CA 0.813 45.554 45.100 -0.599 0.000 0.767 10 G HN 0.432 nan 8.290 nan 0.000 0.552 11 E N -0.000 120.081 120.200 -0.197 0.000 2.072 11 E HA -0.082 4.268 4.350 0.001 0.000 0.191 11 E C 2.344 178.962 176.600 0.030 0.000 0.985 11 E CA 1.014 57.415 56.400 0.001 0.000 0.801 11 E CB -0.110 29.637 29.700 0.078 0.000 0.750 11 E HN 0.460 nan 8.360 nan 0.000 0.452 12 K N 0.469 120.900 120.400 0.051 0.000 2.044 12 K HA -0.243 4.078 4.320 0.001 0.000 0.210 12 K C 1.994 178.658 176.600 0.107 0.000 1.049 12 K CA 1.781 58.108 56.287 0.066 0.000 0.927 12 K CB -0.302 32.247 32.500 0.082 0.000 0.713 12 K HN 0.211 nan 8.250 nan 0.000 0.443 13 W N 2.096 123.400 121.300 0.007 0.000 2.318 13 W HA -0.263 4.397 4.660 0.000 0.000 0.313 13 W C 2.051 178.643 176.519 0.121 0.000 1.221 13 W CA 2.324 59.732 57.345 0.105 0.000 1.266 13 W CB -0.304 29.185 29.460 0.049 0.000 1.150 13 W HN 0.054 nan 8.180 nan 0.000 0.496 14 K N 0.396 120.635 120.400 -0.268 0.000 2.148 14 K HA -0.109 4.212 4.320 0.001 0.000 0.204 14 K C 2.102 178.506 176.600 -0.327 0.000 1.050 14 K CA 2.144 58.119 56.287 -0.521 0.000 0.942 14 K CB -0.574 31.868 32.500 -0.096 0.000 0.724 14 K HN 0.131 nan 8.250 nan 0.000 0.446 15 S N -0.029 115.561 115.700 -0.182 0.000 2.406 15 S HA -0.053 4.417 4.470 0.001 0.000 0.228 15 S C 1.889 176.370 174.600 -0.199 0.000 1.020 15 S CA 1.118 59.230 58.200 -0.147 0.000 0.965 15 S CB -0.223 62.924 63.200 -0.088 0.000 0.798 15 S HN 0.310 nan 8.310 nan 0.000 0.488 16 R N 0.927 121.283 120.500 -0.240 0.000 2.090 16 R HA 0.083 4.423 4.340 0.001 0.000 0.228 16 R C 2.157 178.210 176.300 -0.412 0.000 1.110 16 R CA 0.708 56.601 56.100 -0.345 0.000 0.973 16 R CB -0.497 29.581 30.300 -0.370 0.000 0.869 16 R HN 0.334 nan 8.270 nan 0.000 0.440 17 L N 0.966 121.986 121.223 -0.339 0.000 1.994 17 L HA -0.156 4.184 4.340 0.001 0.000 0.208 17 L C 1.346 178.138 176.870 -0.129 0.000 1.071 17 L CA 1.915 56.630 54.840 -0.209 0.000 0.745 17 L CB -0.678 41.157 42.059 -0.373 0.000 0.892 17 L HN 0.206 nan 8.230 nan 0.000 0.431 18 N N 0.213 118.809 118.700 -0.174 0.000 2.272 18 N HA -0.144 4.596 4.740 0.001 0.000 0.185 18 N C 1.653 177.085 175.510 -0.131 0.000 1.014 18 N CA 1.340 54.306 53.050 -0.140 0.000 0.870 18 N CB -0.426 37.983 38.487 -0.129 0.000 0.975 18 N HN 0.574 nan 8.380 nan 0.000 0.433 19 A N 0.025 122.755 122.820 -0.150 0.000 2.167 19 A HA 0.067 4.387 4.320 0.001 0.000 0.214 19 A C 0.704 178.216 177.584 -0.120 0.000 1.151 19 A CA 0.005 51.959 52.037 -0.137 0.000 0.735 19 A CB -0.092 18.812 19.000 -0.160 0.000 0.802 19 A HN 0.068 nan 8.150 nan 0.000 0.467 20 L N 0.045 121.206 121.223 -0.103 0.000 2.461 20 L HA 0.412 4.753 4.340 0.001 0.000 0.272 20 L C 1.316 178.182 176.870 -0.007 0.000 1.197 20 L CA 0.384 55.196 54.840 -0.047 0.000 0.836 20 L CB 0.272 42.361 42.059 0.050 0.000 1.105 20 L HN 0.249 nan 8.230 nan 0.000 0.477 21 G N 1.693 110.498 108.800 0.009 0.000 2.634 21 G HA2 0.207 4.167 3.960 0.001 0.000 0.255 21 G HA3 0.207 4.167 3.960 0.001 0.000 0.255 21 G C 0.702 175.646 174.900 0.074 0.000 1.205 21 G CA -0.408 44.705 45.100 0.020 0.000 0.884 21 G HN 0.735 nan 8.290 nan 0.000 0.549 22 K N -0.071 120.362 120.400 0.054 0.000 2.057 22 K HA -0.084 4.237 4.320 0.001 0.000 0.207 22 K C 2.797 179.489 176.600 0.153 0.000 1.049 22 K CA 1.925 58.264 56.287 0.088 0.000 0.931 22 K CB -0.187 32.338 32.500 0.042 0.000 0.714 22 K HN 0.332 nan 8.250 nan 0.000 0.440 23 S N 1.156 116.921 115.700 0.108 0.000 2.371 23 S HA -0.099 4.372 4.470 0.001 0.000 0.224 23 S C 1.814 176.490 174.600 0.127 0.000 1.029 23 S CA 1.114 59.377 58.200 0.105 0.000 0.978 23 S CB -0.225 63.016 63.200 0.068 0.000 0.833 23 S HN 0.300 nan 8.310 nan 0.000 0.466 24 E N 0.971 121.247 120.200 0.127 0.000 2.110 24 E HA -0.092 4.259 4.350 0.001 0.000 0.193 24 E C 1.644 178.365 176.600 0.201 0.000 0.988 24 E CA 0.949 57.431 56.400 0.136 0.000 0.804 24 E CB -0.306 29.451 29.700 0.096 0.000 0.745 24 E HN 0.498 nan 8.360 nan 0.000 0.458 25 F N 1.822 121.830 119.950 0.095 0.000 2.069 25 F HA -0.262 4.265 4.527 0.001 0.000 0.298 25 F C 2.203 178.099 175.800 0.159 0.000 1.113 25 F CA 1.567 59.649 58.000 0.137 0.000 1.214 25 F CB -0.020 39.030 39.000 0.083 0.000 0.978 25 F HN -0.076 nan 8.300 nan 0.000 0.474 26 Q N 0.316 120.195 119.800 0.131 0.000 2.167 26 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 26 Q C 2.437 178.419 176.000 -0.029 0.000 0.970 26 Q CA 1.680 57.492 55.803 0.015 0.000 0.855 26 Q CB -0.402 28.402 28.738 0.110 0.000 0.911 26 Q HN 0.548 nan 8.270 nan 0.000 0.438 27 I N -0.712 119.876 120.570 0.030 0.000 2.333 27 I HA -0.249 3.921 4.170 0.001 0.000 0.246 27 I C 2.244 178.377 176.117 0.027 0.000 1.106 27 I CA 0.865 62.184 61.300 0.031 0.000 1.411 27 I CB -0.338 37.702 38.000 0.066 0.000 1.082 27 I HN 0.106 nan 8.210 nan 0.000 0.420 28 Y N 2.066 122.328 120.300 -0.063 0.000 2.181 28 Y HA -0.300 4.251 4.550 0.001 0.000 0.288 28 Y C 2.593 178.406 175.900 -0.144 0.000 1.146 28 Y CA 1.805 59.872 58.100 -0.055 0.000 1.164 28 Y CB -0.103 38.383 38.460 0.043 0.000 0.982 28 Y HN -0.037 nan 8.280 nan 0.000 0.515 29 K N 0.585 120.792 120.400 -0.321 0.000 2.173 29 K HA -0.209 4.112 4.320 0.001 0.000 0.207 29 K C 1.117 177.504 176.600 -0.354 0.000 1.046 29 K CA 2.064 58.096 56.287 -0.425 0.000 0.929 29 K CB -0.074 32.148 32.500 -0.465 0.000 0.720 29 K HN 0.335 nan 8.250 nan 0.000 0.453 30 K N -0.071 120.165 120.400 -0.273 0.000 2.413 30 K HA 0.139 4.459 4.320 0.001 0.000 0.204 30 K C -0.374 176.093 176.600 -0.223 0.000 1.041 30 K CA -0.152 56.000 56.287 -0.225 0.000 1.082 30 K CB 1.255 33.663 32.500 -0.153 0.000 0.871 30 K HN -0.105 nan 8.250 nan 0.000 0.535 31 S N 1.275 116.823 115.700 -0.253 0.000 2.507 31 S HA 0.163 4.634 4.470 0.001 0.000 0.299 31 S C 1.119 175.599 174.600 -0.200 0.000 1.214 31 S CA 0.753 58.838 58.200 -0.191 0.000 1.137 31 S CB 0.198 63.314 63.200 -0.140 0.000 1.009 31 S HN 0.690 nan 8.310 nan 0.000 0.512 32 G N 3.332 112.027 108.800 -0.175 0.000 2.155 32 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 32 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 32 G C 0.271 175.068 174.900 -0.171 0.000 0.983 32 G CA 0.571 45.579 45.100 -0.153 0.000 0.676 32 G HN 0.817 nan 8.290 nan 0.000 0.528 33 I N -3.245 117.201 120.570 -0.208 0.000 3.468 33 I HA 0.722 4.893 4.170 0.001 0.000 0.276 33 I C 0.335 176.319 176.117 -0.221 0.000 1.182 33 I CA -1.053 60.114 61.300 -0.222 0.000 0.881 33 I CB 0.605 38.459 38.000 -0.243 0.000 1.609 33 I HN 0.061 nan 8.210 nan 0.000 0.780 34 Q N 0.985 120.642 119.800 -0.238 0.000 2.312 34 Q HA 0.440 4.781 4.340 0.001 0.000 0.263 34 Q C -1.183 174.635 176.000 -0.304 0.000 0.995 34 Q CA -0.687 54.970 55.803 -0.244 0.000 0.853 34 Q CB 1.954 30.568 28.738 -0.207 0.000 1.300 34 Q HN 0.551 nan 8.270 nan 0.000 0.448 35 E N 1.065 121.015 120.200 -0.416 0.000 2.359 35 E HA 0.494 4.845 4.350 0.001 0.000 0.266 35 E C -1.247 175.136 176.600 -0.362 0.000 0.920 35 E CA -0.772 55.309 56.400 -0.532 0.000 0.788 35 E CB 2.416 31.455 29.700 -1.102 0.000 1.279 35 E HN 0.310 nan 8.360 nan 0.000 0.438 36 V N 1.015 120.818 119.914 -0.185 0.000 2.417 36 V HA 0.141 4.262 4.120 0.001 0.000 0.291 36 V C -0.147 176.054 176.094 0.178 0.000 1.024 36 V CA -0.984 61.321 62.300 0.008 0.000 0.861 36 V CB 1.547 33.375 31.823 0.007 0.000 0.985 36 V HN 0.533 nan 8.190 nan 0.000 0.436 37 D N 3.744 124.291 120.400 0.245 0.000 2.357 37 D HA 0.120 4.760 4.640 0.001 0.000 0.265 37 D C 1.006 177.380 176.300 0.123 0.000 1.334 37 D CA 0.420 54.552 54.000 0.219 0.000 0.984 37 D CB 0.442 41.322 40.800 0.133 0.000 1.077 37 D HN 0.494 nan 8.370 nan 0.000 0.514 38 R N 1.735 122.303 120.500 0.115 0.000 2.335 38 R HA 0.037 4.378 4.340 0.001 0.000 0.210 38 R C 1.706 178.029 176.300 0.037 0.000 0.892 38 R CA 0.195 56.340 56.100 0.074 0.000 1.048 38 R CB 0.352 30.695 30.300 0.073 0.000 1.067 38 R HN 0.381 nan 8.270 nan 0.000 0.524 39 T N 2.078 116.648 114.554 0.026 0.000 2.592 39 T HA -0.230 4.121 4.350 0.001 0.000 0.267 39 T C 1.824 176.514 174.700 -0.017 0.000 1.060 39 T CA 1.519 63.618 62.100 -0.001 0.000 1.167 39 T CB -0.300 68.559 68.868 -0.015 0.000 0.863 39 T HN 0.154 nan 8.240 nan 0.000 0.431 40 L N 0.780 121.999 121.223 -0.007 0.000 2.093 40 L HA 0.019 4.360 4.340 0.001 0.000 0.208 40 L C 3.119 179.946 176.870 -0.072 0.000 1.085 40 L CA 1.053 55.885 54.840 -0.014 0.000 0.755 40 L CB -0.754 41.320 42.059 0.024 0.000 0.904 40 L HN 0.276 nan 8.230 nan 0.000 0.435 41 A N 0.252 123.046 122.820 -0.043 0.000 1.972 41 A HA -0.198 4.122 4.320 0.001 0.000 0.219 41 A C 2.343 179.754 177.584 -0.289 0.000 1.169 41 A CA 1.613 53.550 52.037 -0.166 0.000 0.635 41 A CB -0.264 18.784 19.000 0.080 0.000 0.810 41 A HN 0.338 nan 8.150 nan 0.000 0.446 42 K N -0.764 119.558 120.400 -0.130 0.000 2.021 42 K HA -0.065 4.256 4.320 0.001 0.000 0.205 42 K C 2.004 178.528 176.600 -0.126 0.000 1.047 42 K CA 1.036 57.262 56.287 -0.102 0.000 0.943 42 K CB -0.151 32.326 32.500 -0.039 0.000 0.725 42 K HN 0.218 nan 8.250 nan 0.000 0.439 43 E N 0.563 120.699 120.200 -0.106 0.000 2.130 43 E HA -0.168 4.182 4.350 0.001 0.000 0.196 43 E C 2.061 178.588 176.600 -0.122 0.000 0.998 43 E CA 1.430 57.777 56.400 -0.089 0.000 0.806 43 E CB -0.508 29.157 29.700 -0.058 0.000 0.738 43 E HN 0.459 nan 8.360 nan 0.000 0.459 44 G N 0.879 109.537 108.800 -0.237 0.000 2.433 44 G HA2 -0.230 3.731 3.960 0.001 0.000 0.216 44 G HA3 -0.230 3.731 3.960 0.001 0.000 0.216 44 G C 1.796 176.574 174.900 -0.203 0.000 1.186 44 G CA 0.836 45.771 45.100 -0.276 0.000 0.779 44 G HN 0.271 nan 8.290 nan 0.000 0.543 45 I N 0.418 120.824 120.570 -0.273 0.000 2.361 45 I HA -0.132 4.039 4.170 0.001 0.000 0.251 45 I C 2.632 178.713 176.117 -0.061 0.000 1.133 45 I CA 1.111 62.343 61.300 -0.113 0.000 1.413 45 I CB -0.083 37.864 38.000 -0.089 0.000 1.073 45 I HN 0.106 nan 8.210 nan 0.000 0.424 46 K N 1.380 121.741 120.400 -0.066 0.000 2.365 46 K HA -0.046 4.275 4.320 0.001 0.000 0.199 46 K C 0.718 177.301 176.600 -0.027 0.000 1.045 46 K CA 0.392 56.656 56.287 -0.037 0.000 0.962 46 K CB 0.269 32.748 32.500 -0.035 0.000 0.759 46 K HN 0.339 nan 8.250 nan 0.000 0.469 47 R N -1.903 118.578 120.500 -0.031 0.000 2.719 47 R HA 0.261 4.601 4.340 0.001 0.000 0.233 47 R C 1.333 177.627 176.300 -0.011 0.000 1.257 47 R CA -0.253 55.837 56.100 -0.016 0.000 1.109 47 R CB 0.010 30.305 30.300 -0.009 0.000 1.447 47 R HN -0.076 nan 8.270 nan 0.000 0.537 48 G N 0.145 108.943 108.800 -0.004 0.000 2.653 48 G HA2 -0.174 3.787 3.960 0.001 0.000 0.212 48 G HA3 -0.174 3.787 3.960 0.001 0.000 0.212 48 G C 0.015 174.914 174.900 -0.002 0.000 1.138 48 G CA 0.190 45.285 45.100 -0.007 0.000 0.782 48 G HN 0.517 nan 8.290 nan 0.000 0.535 49 E N 0.211 120.426 120.200 0.024 0.000 2.414 49 E HA 0.264 4.615 4.350 0.001 0.000 0.263 49 E C 0.979 177.628 176.600 0.082 0.000 1.000 49 E CA 0.649 57.095 56.400 0.077 0.000 0.914 49 E CB 0.597 30.404 29.700 0.178 0.000 0.948 49 E HN 0.268 nan 8.360 nan 0.000 0.444 50 T N -1.393 113.174 114.554 0.022 0.000 3.192 50 T HA 0.107 4.457 4.350 0.001 0.000 0.295 50 T C 0.418 175.035 174.700 -0.138 0.000 0.947 50 T CA -0.463 61.591 62.100 -0.077 0.000 0.916 50 T CB 0.331 69.106 68.868 -0.155 0.000 1.169 50 T HN 0.199 nan 8.240 nan 0.000 0.540 51 D N 1.076 121.409 120.400 -0.112 0.000 2.468 51 D HA 0.090 4.730 4.640 0.001 0.000 0.243 51 D C 1.432 177.528 176.300 -0.340 0.000 0.994 51 D CA 0.825 54.680 54.000 -0.242 0.000 0.932 51 D CB 0.251 40.923 40.800 -0.214 0.000 1.078 51 D HN 0.372 nan 8.370 nan 0.000 0.473 52 H N -1.055 117.829 119.070 -0.310 0.000 3.058 52 H HA 0.117 4.673 4.556 0.001 0.000 0.258 52 H C 0.107 175.257 175.328 -0.297 0.000 1.015 52 H CA 0.061 55.904 56.048 -0.342 0.000 1.210 52 H CB 0.962 30.453 29.762 -0.453 0.000 1.481 52 H HN 0.160 nan 8.280 nan 0.000 0.492 53 H N 0.390 119.516 119.070 0.093 0.000 2.481 53 H HA 0.460 5.016 4.556 0.001 0.000 0.339 53 H C 0.189 175.550 175.328 0.055 0.000 1.131 53 H CA -0.434 55.657 56.048 0.072 0.000 1.301 53 H CB 1.493 31.283 29.762 0.047 0.000 1.476 53 H HN 0.130 nan 8.280 nan 0.000 0.529 54 A N 1.854 124.799 122.820 0.209 0.000 2.401 54 A HA 0.215 4.535 4.320 0.001 0.000 0.259 54 A C 1.490 179.175 177.584 0.169 0.000 1.103 54 A CA -0.323 51.825 52.037 0.186 0.000 0.789 54 A CB 0.100 19.206 19.000 0.177 0.000 1.035 54 A HN 0.648 nan 8.150 nan 0.000 0.491 55 V N 0.135 120.159 119.914 0.183 0.000 3.141 55 V HA 0.153 4.273 4.120 0.001 0.000 0.265 55 V C 0.775 176.949 176.094 0.134 0.000 1.126 55 V CA 1.468 63.862 62.300 0.156 0.000 1.141 55 V CB -0.985 30.964 31.823 0.211 0.000 0.743 55 V HN 0.606 nan 8.190 nan 0.000 0.492 56 S N -0.386 115.403 115.700 0.148 0.000 2.607 56 S HA 0.462 4.932 4.470 0.001 0.000 0.273 56 S C 0.681 175.352 174.600 0.118 0.000 1.148 56 S CA -0.676 57.597 58.200 0.121 0.000 0.833 56 S CB 1.926 65.199 63.200 0.122 0.000 1.130 56 S HN 0.567 nan 8.310 nan 0.000 0.470 57 R N 0.667 121.222 120.500 0.091 0.000 2.377 57 R HA 0.020 4.360 4.340 0.001 0.000 0.207 57 R C 1.499 177.867 176.300 0.113 0.000 1.075 57 R CA 1.170 57.318 56.100 0.079 0.000 1.035 57 R CB -0.843 29.485 30.300 0.047 0.000 0.857 57 R HN 0.601 nan 8.270 nan 0.000 0.475 58 G N 0.993 109.896 108.800 0.171 0.000 2.432 58 G HA2 -0.240 3.721 3.960 0.001 0.000 0.219 58 G HA3 -0.240 3.721 3.960 0.001 0.000 0.219 58 G C 1.287 176.408 174.900 0.369 0.000 1.135 58 G CA 0.633 45.926 45.100 0.322 0.000 0.767 58 G HN 0.349 nan 8.290 nan 0.000 0.550 59 S N 1.325 117.151 115.700 0.210 0.000 2.345 59 S HA 0.018 4.488 4.470 0.001 0.000 0.220 59 S C 2.835 177.302 174.600 -0.221 0.000 1.031 59 S CA 1.089 59.296 58.200 0.013 0.000 0.996 59 S CB -0.548 62.711 63.200 0.098 0.000 0.882 59 S HN 0.570 nan 8.310 nan 0.000 0.445 60 A N 1.825 124.592 122.820 -0.090 0.000 1.927 60 A HA -0.247 4.073 4.320 0.001 0.000 0.220 60 A C 2.052 179.560 177.584 -0.127 0.000 1.185 60 A CA 2.143 54.118 52.037 -0.103 0.000 0.639 60 A CB -0.612 18.367 19.000 -0.035 0.000 0.820 60 A HN 0.481 nan 8.150 nan 0.000 0.451 61 K N -0.785 119.572 120.400 -0.071 0.000 2.057 61 K HA 0.008 4.328 4.320 0.001 0.000 0.206 61 K C 1.938 178.425 176.600 -0.188 0.000 1.050 61 K CA 1.171 57.410 56.287 -0.081 0.000 0.935 61 K CB -0.220 32.346 32.500 0.111 0.000 0.715 61 K HN 0.492 nan 8.250 nan 0.000 0.439 62 L N 0.558 121.575 121.223 -0.343 0.000 2.095 62 L HA -0.109 4.232 4.340 0.001 0.000 0.204 62 L C 2.639 179.287 176.870 -0.370 0.000 1.080 62 L CA 0.997 55.509 54.840 -0.547 0.000 0.759 62 L CB -0.306 41.183 42.059 -0.950 0.000 0.914 62 L HN 0.259 nan 8.230 nan 0.000 0.439 63 R N -0.639 119.520 120.500 -0.568 0.000 2.117 63 R HA -0.292 4.049 4.340 0.001 0.000 0.243 63 R C 2.139 178.346 176.300 -0.155 0.000 1.143 63 R CA 2.304 58.164 56.100 -0.401 0.000 0.968 63 R CB -0.609 29.460 30.300 -0.385 0.000 0.863 63 R HN 0.467 nan 8.270 nan 0.000 0.444 64 W N 0.379 121.477 121.300 -0.336 0.000 2.338 64 W HA -0.203 4.457 4.660 0.000 0.000 0.304 64 W C 1.577 177.898 176.519 -0.329 0.000 1.212 64 W CA 1.869 58.997 57.345 -0.361 0.000 1.264 64 W CB -0.463 28.688 29.460 -0.515 0.000 1.142 64 W HN 0.062 nan 8.180 nan 0.000 0.512 65 F N -0.863 119.108 119.950 0.036 0.000 2.146 65 F HA -0.231 4.297 4.527 0.001 0.000 0.298 65 F C 2.187 177.873 175.800 -0.191 0.000 1.096 65 F CA 1.536 59.494 58.000 -0.070 0.000 1.275 65 F CB -0.949 38.005 39.000 -0.078 0.000 1.008 65 F HN -0.318 nan 8.300 nan 0.000 0.480 66 V N 0.565 120.498 119.914 0.032 0.000 2.302 66 V HA -0.246 3.874 4.120 0.001 0.000 0.243 66 V C 2.001 178.055 176.094 -0.067 0.000 1.036 66 V CA 1.872 64.174 62.300 0.003 0.000 1.020 66 V CB -1.014 30.872 31.823 0.105 0.000 0.657 66 V HN 0.404 nan 8.190 nan 0.000 0.453 67 E N 1.033 121.177 120.200 -0.094 0.000 2.516 67 E HA -0.232 4.118 4.350 0.001 0.000 0.206 67 E C 1.701 178.173 176.600 -0.214 0.000 1.107 67 E CA 1.218 57.538 56.400 -0.133 0.000 0.903 67 E CB -0.226 29.385 29.700 -0.148 0.000 0.838 67 E HN 0.599 nan 8.360 nan 0.000 0.574 68 R N -0.483 119.872 120.500 -0.243 0.000 2.544 68 R HA 0.163 4.503 4.340 0.001 0.000 0.303 68 R C -0.135 176.066 176.300 -0.164 0.000 0.939 68 R CA 0.147 56.086 56.100 -0.270 0.000 1.102 68 R CB 0.508 30.522 30.300 -0.476 0.000 1.440 68 R HN 0.061 nan 8.270 nan 0.000 0.532 69 N N 0.707 119.336 118.700 -0.119 0.000 2.862 69 N HA -0.155 4.585 4.740 0.001 0.000 0.248 69 N C 0.366 175.828 175.510 -0.081 0.000 1.116 69 N CA 0.559 53.556 53.050 -0.088 0.000 0.727 69 N CB -1.527 36.911 38.487 -0.081 0.000 1.083 69 N HN 0.237 nan 8.380 nan 0.000 0.555 70 L N -0.672 120.514 121.223 -0.062 0.000 2.375 70 L HA 0.135 4.476 4.340 0.001 0.000 0.215 70 L C 0.578 177.376 176.870 -0.120 0.000 1.108 70 L CA 0.782 55.596 54.840 -0.043 0.000 0.830 70 L CB 0.369 42.477 42.059 0.083 0.000 0.959 70 L HN -0.002 nan 8.230 nan 0.000 0.457 71 V N -1.762 118.084 119.914 -0.114 0.000 2.760 71 V HA 0.368 4.488 4.120 0.001 0.000 0.309 71 V C -0.546 175.479 176.094 -0.116 0.000 1.077 71 V CA -0.558 61.639 62.300 -0.172 0.000 0.910 71 V CB 1.784 33.492 31.823 -0.192 0.000 1.008 71 V HN -0.083 nan 8.190 nan 0.000 0.424 72 T N 4.497 118.976 114.554 -0.124 0.000 3.241 72 T HA 0.364 4.714 4.350 0.001 0.000 0.387 72 T C -2.641 172.010 174.700 -0.082 0.000 1.451 72 T CA -1.088 60.959 62.100 -0.088 0.000 1.363 72 T CB 0.949 69.768 68.868 -0.081 0.000 1.074 72 T HN 0.488 nan 8.240 nan 0.000 0.598 73 P HA 0.168 nan 4.420 nan 0.000 0.267 73 P C -0.235 177.030 177.300 -0.058 0.000 1.201 73 P CA 0.193 63.256 63.100 -0.062 0.000 0.775 73 P CB 0.593 32.259 31.700 -0.057 0.000 0.854 74 E N -0.080 120.093 120.200 -0.046 0.000 2.419 74 E HA 0.442 4.792 4.350 0.001 0.000 0.285 74 E C 0.067 176.650 176.600 -0.030 0.000 1.079 74 E CA -0.608 55.767 56.400 -0.041 0.000 0.864 74 E CB 0.306 29.982 29.700 -0.040 0.000 1.216 74 E HN 0.597 nan 8.360 nan 0.000 0.428 75 G N 3.000 111.781 108.800 -0.030 0.000 2.591 75 G HA2 -0.376 3.585 3.960 0.001 0.000 0.298 75 G HA3 -0.376 3.585 3.960 0.001 0.000 0.298 75 G C -0.310 174.578 174.900 -0.019 0.000 1.195 75 G CA 0.546 45.632 45.100 -0.023 0.000 0.989 75 G HN 0.686 nan 8.290 nan 0.000 0.551 76 K N 0.526 120.922 120.400 -0.005 0.000 2.267 76 K HA 0.532 4.853 4.320 0.001 0.000 0.282 76 K C -0.381 176.228 176.600 0.015 0.000 1.078 76 K CA -0.428 55.862 56.287 0.005 0.000 0.903 76 K CB 0.936 33.446 32.500 0.016 0.000 1.111 76 K HN 0.379 nan 8.250 nan 0.000 0.475 77 V N 4.794 124.712 119.914 0.008 0.000 2.398 77 V HA 0.278 4.399 4.120 0.001 0.000 0.286 77 V C -0.197 175.904 176.094 0.012 0.000 1.026 77 V CA -0.959 61.348 62.300 0.011 0.000 0.868 77 V CB 1.585 33.410 31.823 0.004 0.000 0.982 77 V HN 0.406 nan 8.190 nan 0.000 0.443 78 V N 3.572 123.488 119.914 0.005 0.000 2.370 78 V HA 0.411 4.532 4.120 0.001 0.000 0.283 78 V C -0.464 175.581 176.094 -0.082 0.000 1.023 78 V CA -0.404 61.867 62.300 -0.048 0.000 0.857 78 V CB 1.771 33.544 31.823 -0.084 0.000 0.985 78 V HN 0.919 nan 8.190 nan 0.000 0.443 79 D N 4.988 125.342 120.400 -0.077 0.000 2.441 79 D HA 0.391 5.032 4.640 0.001 0.000 0.231 79 D C -0.522 175.687 176.300 -0.152 0.000 1.073 79 D CA -0.238 53.731 54.000 -0.052 0.000 0.850 79 D CB 1.006 41.823 40.800 0.029 0.000 1.062 79 D HN 0.396 nan 8.370 nan 0.000 0.524 80 L N 3.266 124.352 121.223 -0.228 0.000 2.281 80 L HA 0.491 4.832 4.340 0.001 0.000 0.285 80 L C 1.327 178.055 176.870 -0.236 0.000 1.074 80 L CA -0.476 54.184 54.840 -0.300 0.000 0.817 80 L CB 1.350 43.136 42.059 -0.455 0.000 1.168 80 L HN 0.727 nan 8.230 nan 0.000 0.434 81 G N 2.197 110.877 108.800 -0.199 0.000 2.341 81 G HA2 -0.254 3.706 3.960 0.001 0.000 0.278 81 G HA3 -0.254 3.706 3.960 0.001 0.000 0.278 81 G C 0.588 175.379 174.900 -0.182 0.000 1.111 81 G CA 0.062 45.062 45.100 -0.166 0.000 0.982 81 G HN 0.962 nan 8.290 nan 0.000 0.502 82 C N -0.566 118.644 119.300 -0.151 0.000 2.562 82 C HA 0.581 5.042 4.460 0.001 0.000 0.266 82 C C 2.559 177.482 174.990 -0.112 0.000 1.382 82 C CA 0.497 59.426 59.018 -0.148 0.000 1.742 82 C CB -1.177 26.499 27.740 -0.108 0.000 1.812 82 C HN 2.430 nan 8.230 nan 0.000 0.559 83 G N 1.951 110.704 108.800 -0.079 0.000 2.651 83 G HA2 -0.367 3.594 3.960 0.001 0.000 0.315 83 G HA3 -0.367 3.594 3.960 0.001 0.000 0.315 83 G C 1.049 175.949 174.900 0.000 0.000 1.258 83 G CA 0.882 45.964 45.100 -0.030 0.000 1.002 83 G HN 0.559 nan 8.290 nan 0.000 0.551 84 R N 1.542 122.060 120.500 0.030 0.000 2.148 84 R HA 0.233 4.574 4.340 0.001 0.000 0.227 84 R C 2.087 178.451 176.300 0.107 0.000 1.103 84 R CA 1.490 57.638 56.100 0.081 0.000 0.983 84 R CB -0.252 30.110 30.300 0.103 0.000 0.874 84 R HN 1.943 nan 8.270 nan 0.000 0.451 85 G N -1.321 107.509 108.800 0.050 0.000 2.164 85 G HA2 -0.159 3.801 3.960 0.001 0.000 0.154 85 G HA3 -0.159 3.801 3.960 0.001 0.000 0.154 85 G C 0.737 175.705 174.900 0.114 0.000 1.014 85 G CA -0.144 44.928 45.100 -0.047 0.000 0.683 85 G HN 0.417 nan 8.290 nan 0.000 0.500 86 G N -0.230 108.698 108.800 0.213 0.000 2.450 86 G HA2 -0.077 3.884 3.960 0.001 0.000 0.220 86 G HA3 -0.077 3.884 3.960 0.001 0.000 0.220 86 G C 1.376 176.574 174.900 0.498 0.000 1.130 86 G CA 1.721 47.028 45.100 0.344 0.000 0.760 86 G HN 0.427 nan 8.290 nan 0.000 0.557 87 W N 0.951 122.326 121.300 0.124 0.000 2.539 87 W HA 0.239 4.899 4.660 0.000 0.000 0.281 87 W C 2.826 179.437 176.519 0.153 0.000 1.220 87 W CA 0.458 57.895 57.345 0.153 0.000 1.332 87 W CB -0.760 28.757 29.460 0.095 0.000 1.095 87 W HN 0.138 nan 8.180 nan 0.000 0.571 88 S N -0.322 115.539 115.700 0.268 0.000 2.343 88 S HA -0.223 4.247 4.470 0.001 0.000 0.219 88 S C 1.683 176.343 174.600 0.101 0.000 1.033 88 S CA 1.492 59.738 58.200 0.077 0.000 1.014 88 S CB -1.160 61.968 63.200 -0.120 0.000 0.915 88 S HN 0.266 nan 8.310 nan 0.000 0.435 89 Y N -0.103 120.312 120.300 0.191 0.000 2.256 89 Y HA -0.252 4.299 4.550 0.001 0.000 0.288 89 Y C 2.446 178.455 175.900 0.181 0.000 1.155 89 Y CA 1.464 59.668 58.100 0.173 0.000 1.203 89 Y CB -0.385 38.185 38.460 0.183 0.000 0.980 89 Y HN 0.308 nan 8.280 nan 0.000 0.530 90 Y N -0.228 120.233 120.300 0.269 0.000 2.145 90 Y HA -0.287 4.263 4.550 0.001 0.000 0.286 90 Y C 2.328 178.295 175.900 0.112 0.000 1.145 90 Y CA 1.122 59.325 58.100 0.171 0.000 1.148 90 Y CB -0.883 37.652 38.460 0.125 0.000 0.981 90 Y HN 0.102 nan 8.280 nan 0.000 0.507 91 C N 0.498 119.762 119.300 -0.061 0.000 2.432 91 C HA -0.002 4.459 4.460 0.001 0.000 0.282 91 C C 2.920 177.829 174.990 -0.135 0.000 1.388 91 C CA 0.945 59.857 59.018 -0.176 0.000 1.777 91 C CB -1.800 25.922 27.740 -0.030 0.000 1.882 91 C HN 0.808 nan 8.230 nan 0.000 0.520 92 G N 0.495 109.270 108.800 -0.041 0.000 2.448 92 G HA2 0.028 3.988 3.960 0.001 0.000 0.219 92 G HA3 0.028 3.988 3.960 0.001 0.000 0.219 92 G C 1.522 176.357 174.900 -0.109 0.000 1.127 92 G CA 1.113 46.191 45.100 -0.036 0.000 0.766 92 G HN 0.600 nan 8.290 nan 0.000 0.552 93 G N -0.342 108.404 108.800 -0.090 0.000 3.233 93 G HA2 0.420 4.380 3.960 0.001 0.000 0.234 93 G HA3 0.420 4.380 3.960 0.001 0.000 0.234 93 G C 0.412 175.301 174.900 -0.018 0.000 1.137 93 G CA -0.530 44.554 45.100 -0.027 0.000 0.763 93 G HN 0.318 nan 8.290 nan 0.000 0.549 94 L N 0.227 121.369 121.223 -0.136 0.000 2.371 94 L HA 0.368 4.709 4.340 0.001 0.000 0.272 94 L C 2.132 178.965 176.870 -0.063 0.000 1.124 94 L CA -0.411 54.353 54.840 -0.126 0.000 0.816 94 L CB 0.978 42.919 42.059 -0.195 0.000 1.129 94 L HN 0.228 nan 8.230 nan 0.000 0.448 95 K N 2.332 122.712 120.400 -0.034 0.000 2.034 95 K HA -0.214 4.106 4.320 0.001 0.000 0.214 95 K C 1.355 177.936 176.600 -0.032 0.000 1.051 95 K CA 2.306 58.585 56.287 -0.014 0.000 0.931 95 K CB -0.803 31.691 32.500 -0.010 0.000 0.715 95 K HN 0.748 nan 8.250 nan 0.000 0.446 96 N N -0.052 118.622 118.700 -0.043 0.000 2.446 96 N HA 0.047 4.788 4.740 0.001 0.000 0.179 96 N C 0.125 175.605 175.510 -0.050 0.000 1.054 96 N CA 0.293 53.317 53.050 -0.043 0.000 0.905 96 N CB 0.017 38.480 38.487 -0.041 0.000 0.973 96 N HN 0.264 nan 8.380 nan 0.000 0.448 97 V N 1.778 121.655 119.914 -0.062 0.000 2.585 97 V HA 0.027 4.148 4.120 0.001 0.000 0.296 97 V C 1.447 177.501 176.094 -0.068 0.000 1.035 97 V CA 0.351 62.612 62.300 -0.064 0.000 1.084 97 V CB 1.146 32.922 31.823 -0.078 0.000 0.953 97 V HN 0.131 nan 8.190 nan 0.000 0.483 98 R N 2.225 122.691 120.500 -0.056 0.000 2.167 98 R HA 0.279 4.619 4.340 0.001 0.000 0.201 98 R C 0.538 176.801 176.300 -0.062 0.000 1.024 98 R CA 0.277 56.342 56.100 -0.059 0.000 1.053 98 R CB 0.632 30.905 30.300 -0.045 0.000 0.987 98 R HN 0.790 nan 8.270 nan 0.000 0.493 99 E N 0.418 120.590 120.200 -0.048 0.000 2.321 99 E HA 0.233 4.584 4.350 0.001 0.000 0.281 99 E C -1.789 174.794 176.600 -0.028 0.000 0.910 99 E CA -0.435 55.941 56.400 -0.041 0.000 0.770 99 E CB 2.406 32.089 29.700 -0.028 0.000 1.225 99 E HN -0.181 nan 8.360 nan 0.000 0.417 100 V N 4.425 124.322 119.914 -0.029 0.000 2.407 100 V HA 0.406 4.526 4.120 0.001 0.000 0.291 100 V C -0.315 175.767 176.094 -0.020 0.000 1.018 100 V CA -0.746 61.542 62.300 -0.020 0.000 0.842 100 V CB 1.552 33.362 31.823 -0.021 0.000 0.996 100 V HN 0.520 nan 8.190 nan 0.000 0.426 101 K N 3.440 123.832 120.400 -0.013 0.000 2.307 101 K HA 0.719 5.040 4.320 0.001 0.000 0.263 101 K C -0.044 176.534 176.600 -0.037 0.000 0.973 101 K CA -0.350 55.928 56.287 -0.015 0.000 0.846 101 K CB 1.639 34.145 32.500 0.011 0.000 1.100 101 K HN 0.881 nan 8.250 nan 0.000 0.438 102 G N 4.466 113.235 108.800 -0.052 0.000 2.461 102 G HA2 0.589 4.549 3.960 0.001 0.000 0.323 102 G HA3 0.589 4.549 3.960 0.001 0.000 0.323 102 G C -1.169 173.689 174.900 -0.070 0.000 1.229 102 G CA -0.726 44.330 45.100 -0.074 0.000 0.941 102 G HN 0.522 nan 8.290 nan 0.000 0.477 103 L N 1.901 123.068 121.223 -0.092 0.000 2.385 103 L HA 0.745 5.086 4.340 0.001 0.000 0.273 103 L C 0.145 176.961 176.870 -0.091 0.000 0.990 103 L CA -0.776 54.017 54.840 -0.079 0.000 0.821 103 L CB 2.572 44.582 42.059 -0.082 0.000 1.279 103 L HN 0.740 nan 8.230 nan 0.000 0.412 104 T N -2.233 112.282 114.554 -0.064 0.000 2.787 104 T HA 0.379 4.729 4.350 0.001 0.000 0.297 104 T C 0.438 175.103 174.700 -0.059 0.000 1.221 104 T CA -0.944 61.116 62.100 -0.068 0.000 1.006 104 T CB 2.359 71.194 68.868 -0.056 0.000 1.328 104 T HN 0.394 nan 8.240 nan 0.000 0.509 105 K N 0.204 120.548 120.400 -0.093 0.000 2.001 105 K HA 0.291 4.611 4.320 0.001 0.000 0.208 105 K C 1.508 178.060 176.600 -0.080 0.000 1.048 105 K CA 1.356 57.563 56.287 -0.134 0.000 0.932 105 K CB -1.009 31.289 32.500 -0.337 0.000 0.715 105 K HN 0.979 nan 8.250 nan 0.000 0.437 106 G N 0.168 108.947 108.800 -0.035 0.000 2.578 106 G HA2 -0.128 3.833 3.960 0.001 0.000 0.275 106 G HA3 -0.128 3.833 3.960 0.001 0.000 0.275 106 G C 0.358 175.304 174.900 0.077 0.000 1.271 106 G CA -0.007 45.119 45.100 0.044 0.000 0.941 106 G HN 0.826 nan 8.290 nan 0.000 0.564 107 G N -1.563 107.282 108.800 0.074 0.000 2.782 107 G HA2 0.242 4.202 3.960 0.001 0.000 0.228 107 G HA3 0.242 4.202 3.960 0.001 0.000 0.228 107 G C -1.800 173.163 174.900 0.105 0.000 1.372 107 G CA 0.484 45.629 45.100 0.076 0.000 0.862 107 G HN 1.497 nan 8.290 nan 0.000 0.547 108 P HA 0.323 nan 4.420 nan 0.000 0.262 108 P C 1.132 178.489 177.300 0.096 0.000 1.182 108 P CA 1.950 65.092 63.100 0.070 0.000 0.761 108 P CB 0.392 32.123 31.700 0.052 0.000 0.795 109 G N 1.551 110.364 108.800 0.021 0.000 2.176 109 G HA2 -0.197 3.764 3.960 0.001 0.000 0.253 109 G HA3 -0.197 3.764 3.960 0.001 0.000 0.253 109 G C -0.046 174.631 174.900 -0.371 0.000 0.979 109 G CA 0.098 45.130 45.100 -0.113 0.000 0.641 109 G HN 0.709 nan 8.290 nan 0.000 0.530 110 H N -0.238 118.839 119.070 0.011 0.000 2.894 110 H HA 0.624 5.181 4.556 0.001 0.000 0.368 110 H C -0.490 174.844 175.328 0.010 0.000 1.181 110 H CA -0.896 55.157 56.048 0.009 0.000 1.146 110 H CB 1.017 30.783 29.762 0.008 0.000 1.839 110 H HN 0.063 nan 8.280 nan 0.000 0.557 111 E N 1.883 122.162 120.200 0.131 0.000 2.344 111 E HA 0.048 4.399 4.350 0.001 0.000 0.270 111 E C -0.192 176.454 176.600 0.077 0.000 1.021 111 E CA -0.097 56.349 56.400 0.077 0.000 0.887 111 E CB 0.645 30.380 29.700 0.057 0.000 0.997 111 E HN 0.440 nan 8.360 nan 0.000 0.429 112 E N 3.005 123.242 120.200 0.062 0.000 2.283 112 E HA 0.301 4.651 4.350 0.001 0.000 0.271 112 E C -2.151 174.483 176.600 0.056 0.000 1.031 112 E CA -2.106 54.327 56.400 0.054 0.000 0.868 112 E CB 0.308 30.039 29.700 0.050 0.000 1.094 112 E HN 0.152 nan 8.360 nan 0.000 0.401 113 P HA 0.054 nan 4.420 nan 0.000 0.266 113 P C -0.400 176.961 177.300 0.101 0.000 1.193 113 P CA 0.530 63.671 63.100 0.068 0.000 0.770 113 P CB 0.398 32.126 31.700 0.045 0.000 0.836 114 I N 4.474 125.142 120.570 0.162 0.000 2.389 114 I HA 0.289 4.460 4.170 0.001 0.000 0.288 114 I C -2.092 174.151 176.117 0.210 0.000 0.999 114 I CA -2.621 58.769 61.300 0.150 0.000 1.129 114 I CB 2.059 40.137 38.000 0.130 0.000 1.288 114 I HN 0.176 nan 8.210 nan 0.000 0.444 115 P HA 0.286 nan 4.420 nan 0.000 0.276 115 P C -1.005 176.271 177.300 -0.039 0.000 1.235 115 P CA -0.167 62.999 63.100 0.109 0.000 0.772 115 P CB 1.005 32.727 31.700 0.037 0.000 0.871 116 M N 1.402 120.910 119.600 -0.153 0.000 2.631 116 M HA 0.246 4.726 4.480 0.001 0.000 0.288 116 M C 0.272 176.281 176.300 -0.485 0.000 1.260 116 M CA -0.666 54.398 55.300 -0.394 0.000 0.842 116 M CB 1.956 34.123 32.600 -0.721 0.000 1.743 116 M HN 0.365 nan 8.290 nan 0.000 0.461 117 S N -1.179 114.221 115.700 -0.499 0.000 2.661 117 S HA 0.247 4.718 4.470 0.001 0.000 0.245 117 S C 0.321 174.811 174.600 -0.183 0.000 1.117 117 S CA -0.503 57.310 58.200 -0.645 0.000 1.091 117 S CB -0.797 61.996 63.200 -0.679 0.000 0.887 117 S HN 0.792 nan 8.310 nan 0.000 0.491 118 T N -0.515 113.972 114.554 -0.111 0.000 2.748 118 T HA 0.234 4.584 4.350 0.001 0.000 0.304 118 T C -0.083 174.754 174.700 0.229 0.000 1.041 118 T CA -0.432 61.677 62.100 0.015 0.000 1.033 118 T CB -0.050 68.811 68.868 -0.011 0.000 0.995 118 T HN 0.364 nan 8.240 nan 0.000 0.536 119 Y N 1.137 121.479 120.300 0.069 0.000 2.677 119 Y HA 0.360 4.911 4.550 0.001 0.000 0.335 119 Y C 1.349 177.301 175.900 0.088 0.000 1.162 119 Y CA 0.559 58.706 58.100 0.078 0.000 1.483 119 Y CB -0.670 37.802 38.460 0.021 0.000 1.209 119 Y HN 1.239 nan 8.280 nan 0.000 0.528 120 G N 5.989 114.597 108.800 -0.320 0.000 2.130 120 G HA2 -0.278 3.683 3.960 0.001 0.000 0.216 120 G HA3 -0.278 3.683 3.960 0.001 0.000 0.216 120 G C 0.810 175.646 174.900 -0.106 0.000 0.999 120 G CA 0.161 45.047 45.100 -0.357 0.000 0.686 120 G HN 0.965 nan 8.290 nan 0.000 0.515 121 W N 1.494 122.777 121.300 -0.029 0.000 2.402 121 W HA -0.143 4.518 4.660 0.001 0.000 0.286 121 W C 1.448 178.002 176.519 0.058 0.000 1.221 121 W CA 1.334 58.729 57.345 0.083 0.000 1.257 121 W CB -0.961 28.533 29.460 0.057 0.000 1.120 121 W HN 0.540 nan 8.180 nan 0.000 0.551 122 N N 1.638 119.826 118.700 -0.852 0.000 2.381 122 N HA -0.171 4.569 4.740 0.001 0.000 0.182 122 N C 1.668 176.983 175.510 -0.325 0.000 1.025 122 N CA 1.563 54.133 53.050 -0.800 0.000 0.888 122 N CB -0.990 36.868 38.487 -1.048 0.000 0.965 122 N HN 0.200 nan 8.380 nan 0.000 0.438 123 L N 0.130 121.210 121.223 -0.237 0.000 2.552 123 L HA 0.160 4.501 4.340 0.001 0.000 0.227 123 L C -0.130 176.703 176.870 -0.063 0.000 1.146 123 L CA 0.006 54.761 54.840 -0.141 0.000 0.858 123 L CB 0.011 41.984 42.059 -0.143 0.000 0.969 123 L HN 0.100 nan 8.230 nan 0.000 0.451 124 V N 0.460 120.368 119.914 -0.010 0.000 2.448 124 V HA 0.417 4.537 4.120 0.001 0.000 0.295 124 V C -0.086 176.029 176.094 0.034 0.000 1.025 124 V CA -0.658 61.652 62.300 0.017 0.000 0.859 124 V CB 2.199 34.061 31.823 0.065 0.000 0.988 124 V HN 0.138 nan 8.190 nan 0.000 0.431 125 R N 4.271 124.769 120.500 -0.003 0.000 2.502 125 R HA 0.596 4.936 4.340 0.001 0.000 0.300 125 R C -2.243 174.049 176.300 -0.014 0.000 0.984 125 R CA -0.707 55.401 56.100 0.013 0.000 0.882 125 R CB 1.715 32.025 30.300 0.015 0.000 1.180 125 R HN 0.481 nan 8.270 nan 0.000 0.444 126 L N 4.476 125.696 121.223 -0.005 0.000 2.341 126 L HA 0.454 4.794 4.340 0.001 0.000 0.278 126 L C -0.467 176.404 176.870 0.002 0.000 1.005 126 L CA -0.522 54.303 54.840 -0.025 0.000 0.818 126 L CB 1.867 43.896 42.059 -0.050 0.000 1.259 126 L HN 0.588 nan 8.230 nan 0.000 0.418 127 Q N 1.093 120.890 119.800 -0.005 0.000 2.372 127 Q HA 0.813 5.153 4.340 0.001 0.000 0.273 127 Q C -0.600 175.399 176.000 -0.001 0.000 1.078 127 Q CA -0.824 54.983 55.803 0.006 0.000 0.806 127 Q CB 2.336 31.082 28.738 0.014 0.000 1.332 127 Q HN 0.582 nan 8.270 nan 0.000 0.435 128 S N 0.273 115.977 115.700 0.007 0.000 2.718 128 S HA 0.778 5.248 4.470 0.001 0.000 0.292 128 S C 0.968 175.572 174.600 0.007 0.000 1.125 128 S CA -0.120 58.082 58.200 0.003 0.000 1.013 128 S CB 0.946 64.153 63.200 0.012 0.000 1.192 128 S HN 1.482 nan 8.310 nan 0.000 0.535 129 G N -1.034 107.768 108.800 0.003 0.000 2.175 129 G HA2 -0.216 3.745 3.960 0.001 0.000 0.265 129 G HA3 -0.216 3.745 3.960 0.001 0.000 0.265 129 G C 0.002 174.910 174.900 0.013 0.000 0.979 129 G CA 0.308 45.413 45.100 0.009 0.000 0.663 129 G HN 1.093 nan 8.290 nan 0.000 0.533 130 V N 0.715 120.632 119.914 0.005 0.000 2.481 130 V HA 0.562 4.683 4.120 0.001 0.000 0.286 130 V C -0.086 176.015 176.094 0.011 0.000 1.042 130 V CA -0.433 61.877 62.300 0.016 0.000 0.928 130 V CB 1.910 33.738 31.823 0.008 0.000 0.986 130 V HN 0.308 nan 8.190 nan 0.000 0.462 131 D N 3.045 123.473 120.400 0.048 0.000 2.441 131 D HA 0.244 4.884 4.640 0.001 0.000 0.231 131 D C 0.827 177.153 176.300 0.043 0.000 1.073 131 D CA -0.448 53.589 54.000 0.062 0.000 0.850 131 D CB 1.873 42.746 40.800 0.122 0.000 1.062 131 D HN 0.331 nan 8.370 nan 0.000 0.524 132 V N 2.279 122.169 119.914 -0.039 0.000 2.720 132 V HA -0.114 4.006 4.120 0.001 0.000 0.256 132 V C 1.711 177.668 176.094 -0.229 0.000 1.082 132 V CA 1.118 63.326 62.300 -0.153 0.000 1.101 132 V CB -1.172 30.453 31.823 -0.330 0.000 0.693 132 V HN 0.371 nan 8.190 nan 0.000 0.479 133 F N 0.454 120.238 119.950 -0.277 0.000 2.407 133 F HA 0.272 4.799 4.527 -0.000 0.000 0.299 133 F C 1.287 176.711 175.800 -0.627 0.000 1.097 133 F CA 0.989 58.670 58.000 -0.532 0.000 1.422 133 F CB -0.215 38.280 39.000 -0.842 0.000 1.067 133 F HN 0.181 nan 8.300 nan 0.000 0.539 134 F N 0.988 121.061 119.950 0.205 0.000 2.597 134 F HA 0.359 4.886 4.527 -0.000 0.000 0.336 134 F C -0.242 175.618 175.800 0.100 0.000 1.432 134 F CA -0.872 57.209 58.000 0.134 0.000 1.120 134 F CB 0.256 39.320 39.000 0.107 0.000 1.253 134 F HN -0.276 nan 8.300 nan 0.000 0.546 135 I N -1.491 119.208 120.570 0.215 0.000 2.686 135 I HA 0.667 4.837 4.170 0.001 0.000 0.295 135 I C -2.771 173.416 176.117 0.117 0.000 1.114 135 I CA -2.607 58.793 61.300 0.166 0.000 1.038 135 I CB 1.894 39.996 38.000 0.170 0.000 1.238 135 I HN -0.182 nan 8.210 nan 0.000 0.420 136 P HA 0.333 nan 4.420 nan 0.000 0.271 136 P C -2.578 174.527 177.300 -0.325 0.000 1.220 136 P CA -0.983 62.057 63.100 -0.101 0.000 0.768 136 P CB -0.148 31.504 31.700 -0.079 0.000 0.848 137 P HA 0.111 nan 4.420 nan 0.000 0.267 137 P C -0.235 176.513 177.300 -0.919 0.000 1.200 137 P CA 0.419 62.585 63.100 -1.556 0.000 0.772 137 P CB 0.558 31.466 31.700 -1.320 0.000 0.855 138 E N 1.059 120.711 120.200 -0.914 0.000 2.320 138 E HA 0.447 4.797 4.350 0.001 0.000 0.264 138 E C -0.301 176.215 176.600 -0.141 0.000 0.923 138 E CA -1.083 55.145 56.400 -0.287 0.000 0.796 138 E CB 1.605 31.278 29.700 -0.045 0.000 1.262 138 E HN 0.266 nan 8.360 nan 0.000 0.428 139 R N 0.232 120.696 120.500 -0.060 0.000 2.734 139 R HA 0.268 4.609 4.340 0.001 0.000 0.266 139 R C -0.227 176.107 176.300 0.056 0.000 1.044 139 R CA 0.284 56.379 56.100 -0.007 0.000 1.128 139 R CB 0.102 30.396 30.300 -0.011 0.000 1.010 139 R HN 0.729 nan 8.270 nan 0.000 0.461 140 C N -1.446 117.894 119.300 0.066 0.000 3.216 140 C HA 0.314 4.775 4.460 0.001 0.000 0.346 140 C C -0.063 174.960 174.990 0.054 0.000 1.384 140 C CA -0.922 58.139 59.018 0.073 0.000 1.208 140 C CB 1.207 29.019 27.740 0.120 0.000 1.483 140 C HN 0.800 nan 8.230 nan 0.000 0.453 141 D N 0.422 120.845 120.400 0.039 0.000 2.379 141 D HA 0.143 4.783 4.640 0.001 0.000 0.218 141 D C 0.729 177.041 176.300 0.021 0.000 1.006 141 D CA 1.670 55.684 54.000 0.024 0.000 0.893 141 D CB 0.819 41.623 40.800 0.006 0.000 1.019 141 D HN 0.931 nan 8.370 nan 0.000 0.503 142 T N -0.248 114.319 114.554 0.022 0.000 2.881 142 T HA 0.521 4.872 4.350 0.001 0.000 0.290 142 T C -1.038 173.680 174.700 0.031 0.000 1.000 142 T CA -0.848 61.261 62.100 0.016 0.000 0.978 142 T CB 2.069 70.928 68.868 -0.015 0.000 0.997 142 T HN -0.131 nan 8.240 nan 0.000 0.443 143 L N 4.705 125.954 121.223 0.043 0.000 2.296 143 L HA 0.715 5.056 4.340 0.001 0.000 0.286 143 L C -1.189 175.701 176.870 0.033 0.000 1.023 143 L CA -0.745 54.102 54.840 0.012 0.000 0.812 143 L CB 0.973 43.020 42.059 -0.020 0.000 1.223 143 L HN 0.752 nan 8.230 nan 0.000 0.421 144 L N 4.690 125.933 121.223 0.033 0.000 2.342 144 L HA 0.687 5.027 4.340 0.001 0.000 0.271 144 L C -0.971 175.948 176.870 0.080 0.000 1.008 144 L CA -0.738 54.200 54.840 0.164 0.000 0.818 144 L CB 2.028 44.281 42.059 0.323 0.000 1.296 144 L HN 0.672 nan 8.230 nan 0.000 0.427 145 C N 1.363 120.765 119.300 0.169 0.000 2.817 145 C HA 0.301 4.761 4.460 0.001 0.000 0.385 145 C C -0.573 174.418 174.990 0.001 0.000 1.050 145 C CA -0.533 58.478 59.018 -0.012 0.000 1.245 145 C CB 1.038 28.728 27.740 -0.084 0.000 1.706 145 C HN 0.904 nan 8.230 nan 0.000 0.488 146 D N 4.168 124.436 120.400 -0.221 0.000 2.772 146 D HA 0.405 5.045 4.640 0.001 0.000 0.272 146 D C 0.103 176.308 176.300 -0.159 0.000 1.314 146 D CA 0.100 53.943 54.000 -0.262 0.000 0.835 146 D CB 0.003 40.340 40.800 -0.772 0.000 1.080 146 D HN 0.640 nan 8.370 nan 0.000 0.482 147 I N 0.133 120.641 120.570 -0.104 0.000 2.428 147 I HA 0.600 4.770 4.170 0.001 0.000 0.296 147 I C 0.601 176.706 176.117 -0.020 0.000 0.985 147 I CA -0.377 60.889 61.300 -0.056 0.000 1.260 147 I CB 1.894 39.869 38.000 -0.042 0.000 1.389 147 I HN 0.143 nan 8.210 nan 0.000 0.484 148 G N 4.983 113.785 108.800 0.003 0.000 1.873 148 G HA2 0.017 3.977 3.960 0.001 0.000 0.199 148 G HA3 0.017 3.977 3.960 0.001 0.000 0.199 148 G C -1.130 173.783 174.900 0.021 0.000 1.821 148 G CA -0.819 44.287 45.100 0.010 0.000 0.955 148 G HN 0.692 nan 8.290 nan 0.000 0.616 149 E N 2.367 122.583 120.200 0.027 0.000 2.089 149 E HA 0.527 4.877 4.350 0.001 0.000 0.284 149 E C 1.074 177.695 176.600 0.034 0.000 1.023 149 E CA -0.244 56.178 56.400 0.036 0.000 0.819 149 E CB 0.633 30.358 29.700 0.040 0.000 1.076 149 E HN 0.639 nan 8.360 nan 0.000 0.396 150 S N 3.407 119.137 115.700 0.050 0.000 2.589 150 S HA 0.209 4.680 4.470 0.001 0.000 0.265 150 S C 0.107 174.736 174.600 0.049 0.000 1.342 150 S CA -0.620 57.618 58.200 0.063 0.000 1.005 150 S CB 1.501 64.763 63.200 0.102 0.000 0.909 150 S HN 0.422 nan 8.310 nan 0.000 0.555 151 S N 0.483 116.214 115.700 0.052 0.000 2.564 151 S HA 0.595 5.065 4.470 0.001 0.000 0.274 151 S C -2.462 172.159 174.600 0.036 0.000 1.124 151 S CA -1.505 56.714 58.200 0.032 0.000 0.869 151 S CB 1.271 64.483 63.200 0.020 0.000 1.105 151 S HN 0.485 nan 8.310 nan 0.000 0.472 152 P HA 0.013 nan 4.420 nan 0.000 0.222 152 P C -0.257 177.049 177.300 0.009 0.000 1.147 152 P CA 0.851 63.949 63.100 -0.004 0.000 0.790 152 P CB -0.012 31.672 31.700 -0.027 0.000 0.780 153 N N -0.420 118.292 118.700 0.019 0.000 2.511 153 N HA 0.120 4.860 4.740 0.001 0.000 0.249 153 N C -1.851 173.685 175.510 0.042 0.000 0.971 153 N CA -2.613 50.452 53.050 0.024 0.000 0.938 153 N CB 1.156 39.649 38.487 0.010 0.000 1.131 153 N HN -0.118 nan 8.380 nan 0.000 0.505 154 P HA -0.074 nan 4.420 nan 0.000 0.221 154 P C 0.769 178.090 177.300 0.035 0.000 1.145 154 P CA 1.131 64.290 63.100 0.098 0.000 0.795 154 P CB 0.347 32.173 31.700 0.209 0.000 0.775 155 T N -0.486 114.085 114.554 0.029 0.000 2.896 155 T HA -0.025 4.326 4.350 0.001 0.000 0.263 155 T C 1.973 176.668 174.700 -0.008 0.000 1.050 155 T CA 0.787 62.891 62.100 0.007 0.000 1.140 155 T CB -0.735 68.139 68.868 0.010 0.000 0.877 155 T HN -0.089 nan 8.240 nan 0.000 0.457 156 V N 1.862 121.774 119.914 -0.004 0.000 2.295 156 V HA -0.176 3.945 4.120 0.001 0.000 0.246 156 V C 2.522 178.604 176.094 -0.020 0.000 1.049 156 V CA 1.633 63.926 62.300 -0.011 0.000 1.024 156 V CB -0.600 31.220 31.823 -0.005 0.000 0.648 156 V HN 0.531 nan 8.190 nan 0.000 0.447 157 E N 0.331 120.522 120.200 -0.015 0.000 2.118 157 E HA -0.245 4.105 4.350 0.001 0.000 0.195 157 E C 2.303 178.864 176.600 -0.064 0.000 0.992 157 E CA 1.428 57.809 56.400 -0.031 0.000 0.804 157 E CB -0.314 29.373 29.700 -0.023 0.000 0.741 157 E HN 0.619 nan 8.360 nan 0.000 0.458 158 A N 1.110 123.886 122.820 -0.072 0.000 1.930 158 A HA -0.052 4.269 4.320 0.001 0.000 0.217 158 A C 2.404 179.954 177.584 -0.057 0.000 1.175 158 A CA 1.519 53.505 52.037 -0.084 0.000 0.627 158 A CB -0.925 18.028 19.000 -0.078 0.000 0.815 158 A HN 0.351 nan 8.150 nan 0.000 0.443 159 G N -0.329 108.445 108.800 -0.043 0.000 2.421 159 G HA2 -0.237 3.724 3.960 0.001 0.000 0.216 159 G HA3 -0.237 3.724 3.960 0.001 0.000 0.216 159 G C 1.768 176.642 174.900 -0.044 0.000 1.171 159 G CA 0.904 45.981 45.100 -0.039 0.000 0.775 159 G HN 0.550 nan 8.290 nan 0.000 0.543 160 R N -0.303 120.169 120.500 -0.046 0.000 2.096 160 R HA -0.040 4.300 4.340 0.001 0.000 0.235 160 R C 2.813 179.105 176.300 -0.014 0.000 1.127 160 R CA 1.687 57.761 56.100 -0.044 0.000 0.968 160 R CB -0.504 29.775 30.300 -0.035 0.000 0.861 160 R HN 0.307 nan 8.270 nan 0.000 0.440 161 T N 1.242 115.778 114.554 -0.029 0.000 2.857 161 T HA -0.010 4.340 4.350 0.001 0.000 0.266 161 T C 1.814 176.506 174.700 -0.014 0.000 1.048 161 T CA 0.776 62.858 62.100 -0.030 0.000 1.139 161 T CB -0.023 68.798 68.868 -0.078 0.000 0.874 161 T HN 0.119 nan 8.240 nan 0.000 0.455 162 L N 0.290 121.501 121.223 -0.021 0.000 2.201 162 L HA 0.001 4.342 4.340 0.001 0.000 0.212 162 L C 2.868 179.760 176.870 0.037 0.000 1.105 162 L CA 1.046 55.881 54.840 -0.008 0.000 0.775 162 L CB -0.362 41.685 42.059 -0.019 0.000 0.913 162 L HN 0.142 nan 8.230 nan 0.000 0.440 163 R N -0.598 119.937 120.500 0.057 0.000 2.066 163 R HA -0.123 4.218 4.340 0.001 0.000 0.232 163 R C 2.257 178.740 176.300 0.305 0.000 1.131 163 R CA 1.316 57.512 56.100 0.159 0.000 0.955 163 R CB -0.400 29.912 30.300 0.021 0.000 0.851 163 R HN 0.156 nan 8.270 nan 0.000 0.432 164 V N 1.600 121.652 119.914 0.231 0.000 2.392 164 V HA -0.252 3.869 4.120 0.001 0.000 0.249 164 V C 2.293 178.414 176.094 0.046 0.000 1.059 164 V CA 1.643 64.015 62.300 0.120 0.000 1.051 164 V CB -0.424 31.439 31.823 0.067 0.000 0.658 164 V HN 0.307 nan 8.190 nan 0.000 0.455 165 L N -0.073 121.178 121.223 0.045 0.000 2.044 165 L HA -0.115 4.226 4.340 0.001 0.000 0.205 165 L C 2.470 179.368 176.870 0.048 0.000 1.075 165 L CA 1.424 56.281 54.840 0.028 0.000 0.747 165 L CB -0.728 41.316 42.059 -0.026 0.000 0.903 165 L HN 0.373 nan 8.230 nan 0.000 0.435 166 N N 0.266 119.004 118.700 0.063 0.000 2.223 166 N HA -0.187 4.553 4.740 0.001 0.000 0.185 166 N C 1.885 177.450 175.510 0.091 0.000 1.016 166 N CA 1.075 54.171 53.050 0.077 0.000 0.863 166 N CB -0.151 38.388 38.487 0.086 0.000 0.983 166 N HN 0.343 nan 8.380 nan 0.000 0.429 167 L N 1.315 122.583 121.223 0.074 0.000 2.005 167 L HA -0.127 4.213 4.340 0.001 0.000 0.207 167 L C 2.261 179.190 176.870 0.099 0.000 1.072 167 L CA 1.255 56.106 54.840 0.019 0.000 0.744 167 L CB -0.244 41.660 42.059 -0.258 0.000 0.895 167 L HN 0.032 nan 8.230 nan 0.000 0.433 168 V N -3.092 116.835 119.914 0.022 0.000 2.548 168 V HA -0.217 3.903 4.120 0.001 0.000 0.249 168 V C 2.227 178.365 176.094 0.073 0.000 1.055 168 V CA 1.725 64.034 62.300 0.013 0.000 1.065 168 V CB -0.734 31.062 31.823 -0.044 0.000 0.681 168 V HN 0.567 nan 8.190 nan 0.000 0.462 169 E N 1.477 121.721 120.200 0.074 0.000 2.049 169 E HA -0.310 4.041 4.350 0.001 0.000 0.198 169 E C 2.027 178.665 176.600 0.064 0.000 1.007 169 E CA 2.028 58.459 56.400 0.053 0.000 0.809 169 E CB -0.198 29.556 29.700 0.090 0.000 0.749 169 E HN 0.677 nan 8.360 nan 0.000 0.450 170 N N -0.454 118.305 118.700 0.099 0.000 2.417 170 N HA -0.184 4.557 4.740 0.001 0.000 0.187 170 N C 0.764 176.243 175.510 -0.052 0.000 1.027 170 N CA 1.084 54.151 53.050 0.029 0.000 0.891 170 N CB -0.303 38.195 38.487 0.019 0.000 0.956 170 N HN 0.393 nan 8.380 nan 0.000 0.442 171 W N 0.348 121.598 121.300 -0.083 0.000 3.107 171 W HA 0.365 5.026 4.660 0.002 0.000 0.293 171 W C 0.089 176.547 176.519 -0.102 0.000 1.239 171 W CA -0.382 56.911 57.345 -0.087 0.000 1.653 171 W CB 0.165 29.565 29.460 -0.101 0.000 1.068 171 W HN -0.150 nan 8.180 nan 0.000 0.615 172 L N 0.435 121.679 121.223 0.034 0.000 2.312 172 L HA 0.239 4.580 4.340 0.001 0.000 0.281 172 L C 1.136 177.995 176.870 -0.018 0.000 1.070 172 L CA -0.149 54.628 54.840 -0.104 0.000 0.805 172 L CB 1.594 43.374 42.059 -0.464 0.000 1.174 172 L HN -0.231 nan 8.230 nan 0.000 0.434 173 S N 1.410 117.130 115.700 0.033 0.000 2.612 173 S HA 0.133 4.604 4.470 0.001 0.000 0.193 173 S C 0.641 175.331 174.600 0.149 0.000 0.898 173 S CA 0.741 58.988 58.200 0.079 0.000 0.872 173 S CB 0.240 63.473 63.200 0.055 0.000 0.843 173 S HN 0.951 nan 8.310 nan 0.000 0.611 174 N N 0.810 119.600 118.700 0.150 0.000 2.844 174 N HA 0.053 4.794 4.740 0.001 0.000 0.347 174 N C -1.051 174.543 175.510 0.141 0.000 0.787 174 N CA -0.009 53.122 53.050 0.134 0.000 1.609 174 N CB -0.370 38.163 38.487 0.077 0.000 0.995 174 N HN 0.394 nan 8.380 nan 0.000 1.595 175 N N 0.384 119.144 118.700 0.099 0.000 2.844 175 N HA 0.390 5.131 4.740 0.001 0.000 0.268 175 N C -1.351 174.200 175.510 0.068 0.000 1.574 175 N CA -0.622 52.482 53.050 0.089 0.000 0.838 175 N CB 1.241 39.759 38.487 0.052 0.000 1.177 175 N HN 0.468 nan 8.380 nan 0.000 0.495 176 T N -1.779 112.836 114.554 0.101 0.000 2.867 176 T HA 0.320 4.670 4.350 0.001 0.000 0.282 176 T C 0.002 174.746 174.700 0.073 0.000 1.000 176 T CA -0.914 61.233 62.100 0.077 0.000 1.042 176 T CB 1.645 70.561 68.868 0.080 0.000 0.973 176 T HN 0.092 nan 8.240 nan 0.000 0.465 177 Q N 1.716 121.505 119.800 -0.018 0.000 2.373 177 Q HA 0.514 4.855 4.340 0.001 0.000 0.255 177 Q C -0.560 175.395 176.000 -0.075 0.000 0.980 177 Q CA -0.101 55.611 55.803 -0.151 0.000 0.882 177 Q CB 0.776 29.437 28.738 -0.128 0.000 1.249 177 Q HN 0.841 nan 8.270 nan 0.000 0.438 178 F N -1.527 118.287 119.950 -0.226 0.000 2.678 178 F HA 0.582 5.110 4.527 0.001 0.000 0.308 178 F C -1.382 174.248 175.800 -0.283 0.000 1.118 178 F CA -1.299 56.536 58.000 -0.276 0.000 0.959 178 F CB 1.015 39.762 39.000 -0.423 0.000 1.305 178 F HN 0.473 nan 8.300 nan 0.000 0.443 179 C N 3.491 122.827 119.300 0.059 0.000 2.727 179 C HA 0.851 5.311 4.460 0.001 0.000 0.369 179 C C -1.789 173.342 174.990 0.235 0.000 1.067 179 C CA -0.366 58.655 59.018 0.005 0.000 1.273 179 C CB 0.564 28.153 27.740 -0.253 0.000 1.778 179 C HN 0.896 nan 8.230 nan 0.000 0.467 180 V N 6.339 126.442 119.914 0.315 0.000 2.569 180 V HA 0.412 4.533 4.120 0.001 0.000 0.301 180 V C -0.081 176.156 176.094 0.238 0.000 1.044 180 V CA -0.619 61.858 62.300 0.294 0.000 0.874 180 V CB 1.830 33.798 31.823 0.241 0.000 1.002 180 V HN 0.883 nan 8.190 nan 0.000 0.424 181 K N 3.869 124.328 120.400 0.097 0.000 2.451 181 K HA 0.317 4.637 4.320 0.001 0.000 0.280 181 K C -0.698 175.773 176.600 -0.215 0.000 1.020 181 K CA 0.005 56.038 56.287 -0.424 0.000 1.008 181 K CB 0.894 33.198 32.500 -0.328 0.000 0.917 181 K HN 0.455 nan 8.250 nan 0.000 0.478 182 V N 8.046 127.804 119.914 -0.260 0.000 2.239 182 V HA 0.002 4.122 4.120 0.001 0.000 0.267 182 V C 1.297 177.306 176.094 -0.141 0.000 1.056 182 V CA -0.560 61.659 62.300 -0.135 0.000 0.830 182 V CB 0.577 32.348 31.823 -0.087 0.000 1.090 182 V HN 0.914 nan 8.190 nan 0.000 0.459 183 L N 2.515 123.668 121.223 -0.116 0.000 2.034 183 L HA -0.111 4.230 4.340 0.001 0.000 0.217 183 L C 0.872 177.692 176.870 -0.083 0.000 1.077 183 L CA 2.178 56.973 54.840 -0.075 0.000 0.769 183 L CB -0.023 42.011 42.059 -0.043 0.000 0.890 183 L HN 0.712 nan 8.230 nan 0.000 0.435 184 N N -0.401 118.198 118.700 -0.168 0.000 2.531 184 N HA 0.258 4.999 4.740 0.001 0.000 0.268 184 N C -2.282 172.983 175.510 -0.408 0.000 1.023 184 N CA -1.604 51.227 53.050 -0.366 0.000 0.896 184 N CB 1.820 40.050 38.487 -0.427 0.000 1.233 184 N HN 0.046 nan 8.380 nan 0.000 0.512 185 P HA 0.128 nan 4.420 nan 0.000 0.267 185 P C 0.436 177.593 177.300 -0.239 0.000 1.289 185 P CA 0.251 63.203 63.100 -0.246 0.000 0.866 185 P CB -0.112 31.533 31.700 -0.091 0.000 1.309 186 Y N -3.081 117.086 120.300 -0.221 0.000 2.509 186 Y HA 0.383 4.933 4.550 0.001 0.000 0.270 186 Y C 1.073 176.921 175.900 -0.088 0.000 1.103 186 Y CA -0.636 57.352 58.100 -0.188 0.000 1.278 186 Y CB -0.914 37.368 38.460 -0.297 0.000 1.087 186 Y HN -0.308 nan 8.280 nan 0.000 0.542 187 M N 2.660 122.159 119.600 -0.168 0.000 2.269 187 M HA -0.001 4.479 4.480 0.001 0.000 0.350 187 M C 1.571 177.855 176.300 -0.026 0.000 1.429 187 M CA 0.476 55.755 55.300 -0.034 0.000 1.063 187 M CB 0.591 33.129 32.600 -0.104 0.000 1.841 187 M HN 0.541 nan 8.290 nan 0.000 0.455 188 S N 2.536 118.245 115.700 0.015 0.000 2.393 188 S HA -0.267 4.203 4.470 0.001 0.000 0.234 188 S C 1.823 176.411 174.600 -0.020 0.000 1.064 188 S CA 2.107 60.309 58.200 0.003 0.000 1.088 188 S CB -0.949 62.261 63.200 0.015 0.000 0.939 188 S HN 0.840 nan 8.310 nan 0.000 0.448 189 S N 1.678 117.362 115.700 -0.027 0.000 2.399 189 S HA -0.058 4.412 4.470 0.001 0.000 0.231 189 S C 1.847 176.413 174.600 -0.057 0.000 1.022 189 S CA 1.112 59.290 58.200 -0.036 0.000 0.983 189 S CB -0.958 62.222 63.200 -0.032 0.000 0.803 189 S HN 0.403 nan 8.310 nan 0.000 0.480 190 V N 2.617 122.484 119.914 -0.079 0.000 2.323 190 V HA -0.096 4.024 4.120 0.001 0.000 0.244 190 V C 2.563 178.592 176.094 -0.108 0.000 1.041 190 V CA 1.302 63.539 62.300 -0.106 0.000 1.025 190 V CB -0.798 30.939 31.823 -0.143 0.000 0.656 190 V HN 0.435 nan 8.190 nan 0.000 0.451 191 I N 0.459 120.977 120.570 -0.086 0.000 2.113 191 I HA -0.364 3.806 4.170 0.001 0.000 0.242 191 I C 2.560 178.631 176.117 -0.076 0.000 1.057 191 I CA 2.486 63.742 61.300 -0.073 0.000 1.314 191 I CB -1.075 36.904 38.000 -0.036 0.000 1.022 191 I HN 0.548 nan 8.210 nan 0.000 0.408 192 E N 1.316 121.480 120.200 -0.060 0.000 2.023 192 E HA -0.317 4.034 4.350 0.001 0.000 0.196 192 E C 2.212 178.769 176.600 -0.072 0.000 1.003 192 E CA 2.039 58.407 56.400 -0.053 0.000 0.809 192 E CB -0.028 29.649 29.700 -0.037 0.000 0.755 192 E HN 0.208 nan 8.360 nan 0.000 0.449 193 K N 0.001 120.351 120.400 -0.082 0.000 2.063 193 K HA -0.153 4.168 4.320 0.001 0.000 0.208 193 K C 2.079 178.580 176.600 -0.165 0.000 1.048 193 K CA 1.612 57.840 56.287 -0.099 0.000 0.928 193 K CB -0.174 32.272 32.500 -0.090 0.000 0.713 193 K HN 0.163 nan 8.250 nan 0.000 0.442 194 M N 0.763 120.238 119.600 -0.209 0.000 2.159 194 M HA -0.126 4.354 4.480 0.001 0.000 0.263 194 M C 1.825 177.971 176.300 -0.256 0.000 1.063 194 M CA 1.648 56.752 55.300 -0.327 0.000 1.110 194 M CB -0.785 31.635 32.600 -0.300 0.000 1.374 194 M HN 0.252 nan 8.290 nan 0.000 0.411 195 E N -0.173 119.941 120.200 -0.143 0.000 2.028 195 E HA -0.127 4.223 4.350 0.001 0.000 0.191 195 E C 2.053 178.614 176.600 -0.064 0.000 0.988 195 E CA 1.342 57.692 56.400 -0.084 0.000 0.799 195 E CB -0.140 29.530 29.700 -0.051 0.000 0.755 195 E HN 0.502 nan 8.360 nan 0.000 0.447 196 A N 1.079 123.861 122.820 -0.063 0.000 1.917 196 A HA -0.205 4.116 4.320 0.001 0.000 0.219 196 A C 2.178 179.747 177.584 -0.025 0.000 1.182 196 A CA 1.242 53.257 52.037 -0.037 0.000 0.633 196 A CB -0.694 18.288 19.000 -0.030 0.000 0.819 196 A HN 0.171 nan 8.150 nan 0.000 0.448 197 L N -1.226 119.954 121.223 -0.072 0.000 2.093 197 L HA -0.211 4.129 4.340 0.001 0.000 0.208 197 L C 2.909 179.835 176.870 0.093 0.000 1.085 197 L CA 1.718 56.545 54.840 -0.022 0.000 0.755 197 L CB -0.485 41.380 42.059 -0.324 0.000 0.904 197 L HN 0.614 nan 8.230 nan 0.000 0.435 198 Q N 0.215 120.007 119.800 -0.014 0.000 2.050 198 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 198 Q C 2.355 178.437 176.000 0.137 0.000 0.980 198 Q CA 1.478 57.359 55.803 0.131 0.000 0.840 198 Q CB 0.079 28.846 28.738 0.048 0.000 0.898 198 Q HN 0.355 nan 8.270 nan 0.000 0.424 199 R N 0.067 120.601 120.500 0.057 0.000 2.105 199 R HA -0.154 4.186 4.340 0.001 0.000 0.239 199 R C 2.212 178.516 176.300 0.007 0.000 1.135 199 R CA 1.625 57.744 56.100 0.033 0.000 0.967 199 R CB -0.095 30.209 30.300 0.007 0.000 0.861 199 R HN 0.122 nan 8.270 nan 0.000 0.442 200 K N -0.971 119.410 120.400 -0.030 0.000 2.314 200 K HA -0.031 4.290 4.320 0.001 0.000 0.198 200 K C 0.932 177.270 176.600 -0.436 0.000 1.045 200 K CA 0.803 56.954 56.287 -0.226 0.000 0.988 200 K CB 0.428 32.760 32.500 -0.281 0.000 0.783 200 K HN 0.307 nan 8.250 nan 0.000 0.484 201 H N -1.896 117.309 119.070 0.226 0.000 3.535 201 H HA 0.205 4.762 4.556 0.001 0.000 0.260 201 H C 0.849 176.400 175.328 0.371 0.000 1.173 201 H CA 0.443 56.659 56.048 0.280 0.000 1.168 201 H CB 1.354 31.268 29.762 0.253 0.000 1.568 201 H HN 0.326 nan 8.280 nan 0.000 0.602 202 G N 0.887 109.951 108.800 0.440 0.000 2.512 202 G HA2 0.004 3.964 3.960 0.001 0.000 0.240 202 G HA3 0.004 3.964 3.960 0.001 0.000 0.240 202 G C 0.463 175.725 174.900 0.603 0.000 1.246 202 G CA 0.209 45.542 45.100 0.390 0.000 0.919 202 G HN 1.022 nan 8.290 nan 0.000 0.577 203 G N -1.522 107.524 108.800 0.410 0.000 2.752 203 G HA2 0.448 4.409 3.960 0.001 0.000 0.234 203 G HA3 0.448 4.409 3.960 0.001 0.000 0.234 203 G C 0.365 175.540 174.900 0.458 0.000 1.367 203 G CA 1.344 46.687 45.100 0.406 0.000 0.879 203 G HN 3.000 nan 8.290 nan 0.000 0.563 204 A N -1.788 121.309 122.820 0.462 0.000 2.515 204 A HA 0.808 5.129 4.320 0.001 0.000 0.299 204 A C -0.676 177.147 177.584 0.399 0.000 1.179 204 A CA -0.304 51.949 52.037 0.359 0.000 0.656 204 A CB 0.743 19.871 19.000 0.214 0.000 1.306 204 A HN 1.539 nan 8.150 nan 0.000 0.459 205 L N 0.577 121.955 121.223 0.258 0.000 2.312 205 L HA 0.655 4.996 4.340 0.001 0.000 0.281 205 L C -0.830 176.191 176.870 0.252 0.000 1.070 205 L CA -0.750 54.239 54.840 0.249 0.000 0.805 205 L CB 1.406 43.557 42.059 0.153 0.000 1.174 205 L HN 0.411 nan 8.230 nan 0.000 0.434 206 V N 2.454 122.562 119.914 0.322 0.000 2.789 206 V HA 0.445 4.566 4.120 0.001 0.000 0.311 206 V C -0.363 175.949 176.094 0.364 0.000 1.073 206 V CA -0.826 61.689 62.300 0.357 0.000 0.921 206 V CB 2.300 34.416 31.823 0.490 0.000 1.009 206 V HN 0.647 nan 8.190 nan 0.000 0.426 207 R N 3.099 123.718 120.500 0.199 0.000 2.221 207 R HA 0.310 4.650 4.340 0.001 0.000 0.327 207 R C -0.167 176.012 176.300 -0.202 0.000 1.033 207 R CA 0.060 56.194 56.100 0.057 0.000 0.887 207 R CB 0.347 30.622 30.300 -0.042 0.000 1.057 207 R HN 0.812 nan 8.270 nan 0.000 0.455 208 N N 5.257 123.796 118.700 -0.269 0.000 2.458 208 N HA 0.174 4.915 4.740 0.001 0.000 0.270 208 N C -1.653 173.424 175.510 -0.721 0.000 1.102 208 N CA -1.666 50.878 53.050 -0.843 0.000 0.967 208 N CB 1.097 39.208 38.487 -0.626 0.000 1.078 208 N HN 0.441 nan 8.380 nan 0.000 0.471 209 P HA -0.080 nan 4.420 nan 0.000 0.233 209 P C 0.751 177.792 177.300 -0.433 0.000 1.167 209 P CA 0.844 63.608 63.100 -0.560 0.000 0.770 209 P CB 0.242 31.653 31.700 -0.481 0.000 0.837 210 L N -1.008 119.932 121.223 -0.471 0.000 2.478 210 L HA 0.025 4.366 4.340 0.001 0.000 0.223 210 L C 1.207 177.953 176.870 -0.207 0.000 1.140 210 L CA 0.333 54.993 54.840 -0.300 0.000 0.842 210 L CB -0.654 41.249 42.059 -0.259 0.000 0.953 210 L HN -0.148 nan 8.230 nan 0.000 0.452 211 S N -0.174 115.409 115.700 -0.195 0.000 2.579 211 S HA 0.225 4.696 4.470 0.001 0.000 0.275 211 S C 0.405 174.931 174.600 -0.124 0.000 1.345 211 S CA -0.442 57.703 58.200 -0.091 0.000 1.031 211 S CB 0.651 63.831 63.200 -0.033 0.000 0.892 211 S HN 0.120 nan 8.310 nan 0.000 0.529 212 R N 1.963 122.416 120.500 -0.078 0.000 2.500 212 R HA 0.308 4.648 4.340 0.001 0.000 0.275 212 R C 1.103 177.331 176.300 -0.120 0.000 1.051 212 R CA -0.462 55.567 56.100 -0.118 0.000 1.088 212 R CB 0.133 30.386 30.300 -0.078 0.000 1.063 212 R HN 0.464 nan 8.270 nan 0.000 0.511 213 N N -0.111 118.443 118.700 -0.244 0.000 2.520 213 N HA -0.116 4.625 4.740 0.001 0.000 0.185 213 N C 0.690 176.252 175.510 0.088 0.000 1.068 213 N CA 1.099 53.970 53.050 -0.298 0.000 0.911 213 N CB -0.016 37.917 38.487 -0.923 0.000 0.961 213 N HN 0.593 nan 8.380 nan 0.000 0.446 214 S N -1.661 114.105 115.700 0.110 0.000 2.603 214 S HA 0.047 4.517 4.470 0.001 0.000 0.220 214 S C 0.852 175.732 174.600 0.467 0.000 0.967 214 S CA -0.111 58.295 58.200 0.344 0.000 0.920 214 S CB 0.141 63.459 63.200 0.197 0.000 0.773 214 S HN 0.107 nan 8.310 nan 0.000 0.529 215 T N 0.287 115.064 114.554 0.372 0.000 2.900 215 T HA 0.324 4.674 4.350 0.001 0.000 0.295 215 T C -0.628 174.221 174.700 0.248 0.000 1.044 215 T CA -0.673 61.658 62.100 0.384 0.000 0.995 215 T CB 1.418 70.426 68.868 0.234 0.000 1.072 215 T HN 0.296 nan 8.240 nan 0.000 0.473 216 H N 2.961 122.128 119.070 0.161 0.000 2.507 216 H HA 0.258 4.815 4.556 0.001 0.000 0.294 216 H C 0.388 175.719 175.328 0.005 0.000 1.064 216 H CA -0.209 55.785 56.048 -0.090 0.000 1.138 216 H CB 0.229 29.950 29.762 -0.068 0.000 1.515 216 H HN 0.766 nan 8.280 nan 0.000 0.547 217 E N 0.810 121.113 120.200 0.171 0.000 2.413 217 E HA 0.203 4.554 4.350 0.001 0.000 0.263 217 E C -0.516 176.139 176.600 0.091 0.000 1.015 217 E CA 0.066 56.513 56.400 0.078 0.000 0.916 217 E CB 1.147 30.861 29.700 0.023 0.000 0.947 217 E HN 0.193 nan 8.360 nan 0.000 0.440 218 M N 2.195 121.810 119.600 0.026 0.000 2.501 218 M HA 0.314 4.794 4.480 0.001 0.000 0.293 218 M C -1.614 174.699 176.300 0.021 0.000 1.192 218 M CA -0.881 54.501 55.300 0.138 0.000 0.886 218 M CB 2.166 34.865 32.600 0.165 0.000 1.710 218 M HN 0.532 nan 8.290 nan 0.000 0.457 219 Y N 0.491 120.927 120.300 0.227 0.000 2.330 219 Y HA 0.255 4.806 4.550 0.001 0.000 0.336 219 Y C -0.580 175.449 175.900 0.215 0.000 1.036 219 Y CA -0.228 57.972 58.100 0.167 0.000 1.125 219 Y CB 0.953 39.397 38.460 -0.027 0.000 1.194 219 Y HN 0.586 nan 8.280 nan 0.000 0.469 220 W N 6.883 128.272 121.300 0.149 0.000 2.546 220 W HA 0.468 5.128 4.660 -0.000 0.000 0.323 220 W C -0.892 175.776 176.519 0.248 0.000 1.272 220 W CA -1.274 56.190 57.345 0.199 0.000 1.404 220 W CB -0.119 29.445 29.460 0.172 0.000 1.411 220 W HN 0.279 nan 8.180 nan 0.000 0.480 221 V N 4.141 124.193 119.914 0.231 0.000 2.630 221 V HA 0.529 4.649 4.120 0.001 0.000 0.305 221 V C 1.052 176.891 176.094 -0.425 0.000 1.046 221 V CA -0.091 62.111 62.300 -0.164 0.000 0.934 221 V CB 1.321 33.043 31.823 -0.169 0.000 1.003 221 V HN 0.587 nan 8.190 nan 0.000 0.451 222 S N 1.981 117.075 115.700 -1.010 0.000 2.377 222 S HA -0.064 4.406 4.470 0.001 0.000 0.223 222 S C 0.901 175.236 174.600 -0.442 0.000 1.030 222 S CA 0.864 58.316 58.200 -1.247 0.000 0.970 222 S CB -0.693 61.463 63.200 -1.739 0.000 0.830 222 S HN 0.841 nan 8.310 nan 0.000 0.473 223 N N 3.178 121.700 118.700 -0.296 0.000 3.259 223 N HA 0.617 5.357 4.740 0.001 0.000 0.308 223 N C -0.366 175.113 175.510 -0.053 0.000 1.334 223 N CA 0.343 53.310 53.050 -0.138 0.000 1.202 223 N CB 0.300 38.713 38.487 -0.124 0.000 1.485 223 N HN 0.614 nan 8.380 nan 0.000 0.549 224 A N -0.288 122.529 122.820 -0.004 0.000 2.594 224 A HA 0.812 5.132 4.320 0.001 0.000 0.291 224 A C -0.454 177.186 177.584 0.093 0.000 1.105 224 A CA -0.576 51.494 52.037 0.055 0.000 0.694 224 A CB 1.168 20.225 19.000 0.094 0.000 1.291 224 A HN 0.242 nan 8.150 nan 0.000 0.410 225 S N -0.818 114.937 115.700 0.091 0.000 2.732 225 S HA 1.007 5.478 4.470 0.001 0.000 0.293 225 S C -0.054 174.603 174.600 0.095 0.000 1.159 225 S CA -0.470 57.790 58.200 0.099 0.000 0.847 225 S CB 1.349 64.595 63.200 0.075 0.000 1.169 225 S HN 2.724 nan 8.310 nan 0.000 0.501 226 G N 0.707 109.558 108.800 0.085 0.000 2.379 226 G HA2 0.076 4.037 3.960 0.001 0.000 0.609 226 G HA3 0.076 4.037 3.960 0.001 0.000 0.609 226 G C -1.323 173.620 174.900 0.070 0.000 1.484 226 G CA -0.987 44.159 45.100 0.076 0.000 0.921 226 G HN 0.886 nan 8.290 nan 0.000 0.658 227 N N 1.325 120.058 118.700 0.055 0.000 2.483 227 N HA 0.045 4.785 4.740 0.001 0.000 0.264 227 N C 1.723 177.259 175.510 0.043 0.000 1.197 227 N CA -0.618 52.459 53.050 0.044 0.000 0.927 227 N CB 0.343 38.852 38.487 0.036 0.000 1.065 227 N HN 0.345 nan 8.380 nan 0.000 0.461 228 I N 4.368 124.955 120.570 0.028 0.000 2.091 228 I HA -0.278 3.893 4.170 0.001 0.000 0.239 228 I C 2.391 178.522 176.117 0.023 0.000 1.061 228 I CA 1.039 62.347 61.300 0.014 0.000 1.317 228 I CB -1.264 36.722 38.000 -0.024 0.000 1.031 228 I HN 0.426 nan 8.210 nan 0.000 0.401 229 V N 0.779 120.705 119.914 0.021 0.000 2.332 229 V HA -0.278 3.843 4.120 0.001 0.000 0.248 229 V C 2.596 178.714 176.094 0.039 0.000 1.055 229 V CA 2.164 64.480 62.300 0.028 0.000 1.038 229 V CB -0.791 31.046 31.823 0.023 0.000 0.651 229 V HN 0.397 nan 8.190 nan 0.000 0.450 230 S N 0.613 116.337 115.700 0.040 0.000 2.371 230 S HA -0.159 4.312 4.470 0.001 0.000 0.224 230 S C 2.218 176.849 174.600 0.051 0.000 1.029 230 S CA 1.454 59.679 58.200 0.042 0.000 0.978 230 S CB -0.387 62.836 63.200 0.039 0.000 0.833 230 S HN 0.809 nan 8.310 nan 0.000 0.466 231 S N 1.771 117.507 115.700 0.060 0.000 2.400 231 S HA -0.084 4.386 4.470 0.001 0.000 0.232 231 S C 1.855 176.506 174.600 0.084 0.000 1.025 231 S CA 1.212 59.456 58.200 0.074 0.000 0.993 231 S CB -0.798 62.456 63.200 0.089 0.000 0.808 231 S HN 0.298 nan 8.310 nan 0.000 0.478 232 V N 3.234 123.202 119.914 0.089 0.000 2.283 232 V HA -0.117 4.003 4.120 0.001 0.000 0.243 232 V C 2.535 178.710 176.094 0.135 0.000 1.039 232 V CA 1.774 64.154 62.300 0.133 0.000 1.016 232 V CB -0.938 30.945 31.823 0.100 0.000 0.650 232 V HN 0.494 nan 8.190 nan 0.000 0.449 233 N N -0.097 118.654 118.700 0.085 0.000 2.166 233 N HA -0.168 4.572 4.740 0.001 0.000 0.186 233 N C 1.851 177.383 175.510 0.037 0.000 1.019 233 N CA 1.536 54.625 53.050 0.064 0.000 0.856 233 N CB -0.343 38.173 38.487 0.048 0.000 0.993 233 N HN 0.409 nan 8.380 nan 0.000 0.426 234 M N 0.352 119.970 119.600 0.031 0.000 2.108 234 M HA -0.172 4.308 4.480 0.001 0.000 0.257 234 M C 1.408 177.684 176.300 -0.041 0.000 1.071 234 M CA 1.401 56.704 55.300 0.005 0.000 1.093 234 M CB -0.008 32.602 32.600 0.016 0.000 1.345 234 M HN 0.044 nan 8.290 nan 0.000 0.403 235 I N -0.960 119.576 120.570 -0.057 0.000 2.716 235 I HA -0.109 4.062 4.170 0.001 0.000 0.259 235 I C 2.320 178.215 176.117 -0.371 0.000 1.172 235 I CA 1.001 62.176 61.300 -0.208 0.000 1.478 235 I CB -1.305 36.560 38.000 -0.225 0.000 1.104 235 I HN 0.185 nan 8.210 nan 0.000 0.439 236 S N 0.998 116.597 115.700 -0.168 0.000 2.356 236 S HA -0.120 4.350 4.470 0.001 0.000 0.223 236 S C 2.072 176.582 174.600 -0.149 0.000 1.032 236 S CA 1.049 59.151 58.200 -0.163 0.000 1.005 236 S CB -0.195 63.042 63.200 0.061 0.000 0.867 236 S HN 0.417 nan 8.310 nan 0.000 0.449 237 R N 0.674 121.132 120.500 -0.070 0.000 2.081 237 R HA -0.005 4.335 4.340 0.001 0.000 0.235 237 R C 2.502 178.762 176.300 -0.066 0.000 1.131 237 R CA 1.292 57.373 56.100 -0.032 0.000 0.960 237 R CB -0.412 29.884 30.300 -0.007 0.000 0.856 237 R HN 0.399 nan 8.270 nan 0.000 0.436 238 M N 0.944 120.473 119.600 -0.118 0.000 2.065 238 M HA -0.220 4.260 4.480 0.001 0.000 0.259 238 M C 2.120 178.318 176.300 -0.171 0.000 1.071 238 M CA 1.843 57.062 55.300 -0.135 0.000 1.109 238 M CB -0.153 32.348 32.600 -0.165 0.000 1.313 238 M HN 0.145 nan 8.290 nan 0.000 0.408 239 L N 0.021 121.068 121.223 -0.294 0.000 2.079 239 L HA -0.253 4.087 4.340 0.001 0.000 0.210 239 L C 2.338 179.070 176.870 -0.230 0.000 1.081 239 L CA 1.244 55.892 54.840 -0.320 0.000 0.752 239 L CB -0.666 40.984 42.059 -0.683 0.000 0.896 239 L HN 0.401 nan 8.230 nan 0.000 0.433 240 I N -0.107 120.407 120.570 -0.092 0.000 2.252 240 I HA -0.265 3.905 4.170 0.001 0.000 0.245 240 I C 2.097 178.284 176.117 0.117 0.000 1.102 240 I CA 1.002 62.373 61.300 0.118 0.000 1.385 240 I CB -0.384 37.751 38.000 0.224 0.000 1.064 240 I HN 0.320 nan 8.210 nan 0.000 0.414 241 N N 0.917 119.643 118.700 0.044 0.000 2.289 241 N HA -0.145 4.595 4.740 0.001 0.000 0.184 241 N C 1.773 177.327 175.510 0.073 0.000 1.016 241 N CA 1.072 54.158 53.050 0.060 0.000 0.872 241 N CB -0.308 38.191 38.487 0.020 0.000 0.973 241 N HN 0.360 nan 8.380 nan 0.000 0.433 242 R N -0.679 119.837 120.500 0.027 0.000 2.236 242 R HA 0.081 4.421 4.340 0.001 0.000 0.208 242 R C 1.330 177.792 176.300 0.269 0.000 1.036 242 R CA 0.171 56.312 56.100 0.067 0.000 1.001 242 R CB -0.140 30.122 30.300 -0.064 0.000 0.896 242 R HN 0.124 nan 8.270 nan 0.000 0.464 243 F N 0.882 121.026 119.950 0.323 0.000 2.095 243 F HA -0.179 4.348 4.527 0.001 0.000 0.298 243 F C 2.160 178.032 175.800 0.121 0.000 1.104 243 F CA 1.522 59.614 58.000 0.153 0.000 1.232 243 F CB -0.728 38.261 39.000 -0.019 0.000 0.987 243 F HN -0.029 nan 8.300 nan 0.000 0.475 244 T N -1.995 112.730 114.554 0.286 0.000 3.268 244 T HA 0.306 4.656 4.350 0.001 0.000 0.244 244 T C 0.236 175.017 174.700 0.135 0.000 0.915 244 T CA -0.274 61.930 62.100 0.173 0.000 0.935 244 T CB -0.579 68.365 68.868 0.127 0.000 1.110 244 T HN 0.025 nan 8.240 nan 0.000 0.573 245 M N 1.902 121.590 119.600 0.147 0.000 2.255 245 M HA 0.388 4.869 4.480 0.001 0.000 0.336 245 M C 1.059 177.416 176.300 0.096 0.000 1.135 245 M CA -0.710 54.654 55.300 0.106 0.000 1.145 245 M CB 0.995 33.647 32.600 0.087 0.000 1.473 245 M HN 0.108 nan 8.290 nan 0.000 0.462 246 R N 1.628 122.183 120.500 0.092 0.000 2.662 246 R HA 0.126 4.467 4.340 0.001 0.000 0.396 246 R C -0.101 176.283 176.300 0.139 0.000 1.096 246 R CA 0.341 56.495 56.100 0.090 0.000 1.081 246 R CB 0.066 30.402 30.300 0.060 0.000 1.382 246 R HN 0.994 nan 8.270 nan 0.000 0.580 247 H N -0.421 118.659 119.070 0.017 0.000 3.899 247 H HA 0.177 4.734 4.556 0.001 0.000 0.260 247 H C 0.015 175.349 175.328 0.009 0.000 1.122 247 H CA 0.053 56.108 56.048 0.011 0.000 1.165 247 H CB 0.692 30.456 29.762 0.004 0.000 1.503 247 H HN 0.064 nan 8.280 nan 0.000 0.671 248 K N 0.962 121.391 120.400 0.047 0.000 3.086 248 K HA -0.215 4.105 4.320 0.001 0.000 0.288 248 K C -0.581 175.966 176.600 -0.088 0.000 1.127 248 K CA 1.173 57.455 56.287 -0.009 0.000 0.854 248 K CB -0.505 32.018 32.500 0.038 0.000 1.213 248 K HN 0.283 nan 8.250 nan 0.000 0.456 249 K N -0.222 120.047 120.400 -0.218 0.000 2.259 249 K HA 0.585 4.906 4.320 0.001 0.000 0.252 249 K C -0.335 176.132 176.600 -0.222 0.000 0.936 249 K CA -0.300 55.849 56.287 -0.230 0.000 0.810 249 K CB 1.824 34.130 32.500 -0.323 0.000 1.143 249 K HN 0.175 nan 8.250 nan 0.000 0.427 250 A N 1.079 123.814 122.820 -0.141 0.000 2.366 250 A HA 0.318 4.639 4.320 0.001 0.000 0.249 250 A C -0.123 177.396 177.584 -0.109 0.000 1.084 250 A CA -0.014 51.925 52.037 -0.164 0.000 0.794 250 A CB 0.696 19.572 19.000 -0.207 0.000 1.034 250 A HN 0.602 nan 8.150 nan 0.000 0.491 251 T N 0.223 114.692 114.554 -0.142 0.000 2.841 251 T HA 0.586 4.937 4.350 0.001 0.000 0.285 251 T C -1.216 173.438 174.700 -0.076 0.000 0.991 251 T CA -0.317 61.762 62.100 -0.035 0.000 0.966 251 T CB 0.138 68.987 68.868 -0.033 0.000 0.962 251 T HN 0.379 nan 8.240 nan 0.000 0.438 252 Y N 2.675 122.951 120.300 -0.040 0.000 2.376 252 Y HA 0.564 5.115 4.550 0.001 0.000 0.325 252 Y C 0.834 176.723 175.900 -0.019 0.000 1.199 252 Y CA -0.490 57.592 58.100 -0.031 0.000 1.206 252 Y CB 1.387 39.832 38.460 -0.025 0.000 1.229 252 Y HN 0.782 nan 8.280 nan 0.000 0.480 253 E N 1.579 121.856 120.200 0.128 0.000 2.408 253 E HA 0.572 4.923 4.350 0.001 0.000 0.275 253 E C -3.178 173.475 176.600 0.088 0.000 0.935 253 E CA -2.688 53.760 56.400 0.081 0.000 0.775 253 E CB 2.262 31.980 29.700 0.030 0.000 1.277 253 E HN 0.160 nan 8.360 nan 0.000 0.455 254 P HA 0.089 nan 4.420 nan 0.000 0.272 254 P C -0.728 176.606 177.300 0.056 0.000 1.230 254 P CA -0.205 62.931 63.100 0.060 0.000 0.788 254 P CB 0.486 32.210 31.700 0.041 0.000 0.949 255 D N -0.051 120.387 120.400 0.063 0.000 2.414 255 D HA 0.139 4.779 4.640 0.001 0.000 0.251 255 D C -0.612 175.725 176.300 0.062 0.000 1.252 255 D CA -0.183 53.856 54.000 0.066 0.000 0.999 255 D CB 0.591 41.443 40.800 0.087 0.000 1.093 255 D HN -0.075 nan 8.370 nan 0.000 0.515 256 V N 1.696 121.653 119.914 0.071 0.000 2.546 256 V HA 0.164 4.285 4.120 0.001 0.000 0.284 256 V C 0.367 176.525 176.094 0.107 0.000 1.050 256 V CA -0.654 61.698 62.300 0.087 0.000 0.981 256 V CB 1.340 33.223 31.823 0.100 0.000 0.990 256 V HN 0.437 nan 8.190 nan 0.000 0.474 257 D N 3.526 123.985 120.400 0.098 0.000 2.249 257 D HA 0.310 4.950 4.640 0.001 0.000 0.246 257 D C 0.289 176.673 176.300 0.140 0.000 1.114 257 D CA -0.139 53.928 54.000 0.111 0.000 0.854 257 D CB 1.626 42.475 40.800 0.081 0.000 1.132 257 D HN 0.486 nan 8.370 nan 0.000 0.461 258 L N 3.291 124.602 121.223 0.146 0.000 2.769 258 L HA 0.300 4.640 4.340 0.001 0.000 0.240 258 L C 1.458 178.396 176.870 0.113 0.000 1.163 258 L CA -0.108 54.822 54.840 0.150 0.000 0.962 258 L CB -0.322 41.837 42.059 0.166 0.000 1.258 258 L HN 0.677 nan 8.230 nan 0.000 0.513 259 G N 1.085 109.924 108.800 0.065 0.000 2.601 259 G HA2 -0.258 3.703 3.960 0.001 0.000 0.252 259 G HA3 -0.258 3.703 3.960 0.001 0.000 0.252 259 G C -0.200 174.568 174.900 -0.221 0.000 1.294 259 G CA -0.100 44.969 45.100 -0.052 0.000 0.912 259 G HN 0.470 nan 8.290 nan 0.000 0.574 260 S N -1.521 114.119 115.700 -0.100 0.000 2.671 260 S HA 0.976 5.446 4.470 0.001 0.000 0.277 260 S C 0.485 175.215 174.600 0.217 0.000 1.165 260 S CA 0.490 58.665 58.200 -0.042 0.000 0.822 260 S CB 1.393 64.474 63.200 -0.198 0.000 1.150 260 S HN 3.108 nan 8.310 nan 0.000 0.479 261 G N 0.689 109.652 108.800 0.272 0.000 2.781 261 G HA2 0.229 4.189 3.960 0.001 0.000 0.683 261 G HA3 0.229 4.189 3.960 0.001 0.000 0.683 261 G C -0.183 174.869 174.900 0.254 0.000 1.390 261 G CA -0.324 44.973 45.100 0.329 0.000 0.850 261 G HN 1.960 nan 8.290 nan 0.000 0.557 262 T N -1.715 112.889 114.554 0.083 0.000 2.849 262 T HA 0.690 5.040 4.350 0.001 0.000 0.284 262 T C 1.338 175.896 174.700 -0.237 0.000 1.004 262 T CA 0.304 62.262 62.100 -0.237 0.000 1.021 262 T CB 2.185 70.900 68.868 -0.255 0.000 1.013 262 T HN 0.775 nan 8.240 nan 0.000 0.527 263 R N 0.468 120.758 120.500 -0.351 0.000 2.119 263 R HA 0.270 4.610 4.340 0.001 0.000 0.202 263 R C 0.146 176.341 176.300 -0.175 0.000 1.114 263 R CA 0.045 55.946 56.100 -0.332 0.000 1.089 263 R CB 0.087 30.104 30.300 -0.472 0.000 1.000 263 R HN 0.812 nan 8.270 nan 0.000 0.487 264 N N 0.000 118.596 118.700 -0.173 0.000 1.763 264 N HA 0.000 4.740 4.740 0.001 0.000 0.220 264 N CA 0.000 52.981 53.050 -0.115 0.000 0.885 264 N CB 0.000 38.445 38.487 -0.071 0.000 1.341 264 N HN 0.000 nan 8.380 nan 0.000 0.667