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 3cdd_1_F DATA FIRST_RESID 3 DATA SEQUENCE EEIVLKAGGK IYQGWTKIGI TRSLEAXSGA FDLEXTYKFX XNDAQYKAFI DATA SEQUENCE EPIKQGQACT VDIGGERVIT GYVDDWVPSY DESTITISVS GRDKTADLVD DATA SEQUENCE CSIDYPSGQF NNQTLTQIAD IVCKPFGIKV IVNTDVGEPF QRIQIEQGET DATA SEQUENCE PHELLARLAK QRGVLLTSDT FGNLVITRAS KTKAGVSLIL GDNVKAARGR DATA SEQUENCE FSWRQRFSKF TIKAAXXXXX XXXXXXXXXX XGIKADVTDS EIGRYRPLII DATA SEQUENCE VNEEVTTAEG AAKRGQWERQ RSIGKSNXAE YTVTGWRIPQ TGKLWNINTL DATA SEQUENCE VPVIDEIXGL DEEXLIASIL FSEDDAGRLA VISVVRPDAX DIP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.633 176.600 0.054 0.000 1.382 3 E CA 0.000 56.422 56.400 0.036 0.000 0.976 3 E CB 0.000 29.715 29.700 0.025 0.000 0.812 4 E N 1.993 122.245 120.200 0.086 0.000 2.244 4 E HA 0.710 5.060 4.350 0.000 0.000 0.266 4 E C -0.538 176.164 176.600 0.170 0.000 0.914 4 E CA -0.694 55.778 56.400 0.120 0.000 0.794 4 E CB 1.526 31.283 29.700 0.096 0.000 1.210 4 E HN 0.264 nan 8.360 nan 0.000 0.414 5 I N 0.999 121.711 120.570 0.236 0.000 2.321 5 I HA 0.406 4.576 4.170 0.000 0.000 0.291 5 I C -0.502 175.774 176.117 0.266 0.000 0.998 5 I CA -0.938 60.498 61.300 0.227 0.000 1.227 5 I CB 1.651 39.809 38.000 0.264 0.000 1.368 5 I HN 0.358 nan 8.210 nan 0.000 0.466 6 V N 7.062 127.077 119.914 0.170 0.000 2.444 6 V HA 0.402 4.522 4.120 0.000 0.000 0.294 6 V C -0.452 175.734 176.094 0.153 0.000 1.022 6 V CA -0.762 61.657 62.300 0.199 0.000 0.850 6 V CB 1.753 33.645 31.823 0.114 0.000 0.992 6 V HN 0.484 nan 8.190 nan 0.000 0.426 7 L N 6.326 127.734 121.223 0.308 0.000 2.276 7 L HA 0.536 4.876 4.340 0.000 0.000 0.286 7 L C -0.117 176.922 176.870 0.281 0.000 1.061 7 L CA 0.275 55.243 54.840 0.214 0.000 0.807 7 L CB 0.758 42.996 42.059 0.298 0.000 1.177 7 L HN 0.551 nan 8.230 nan 0.000 0.429 8 K N 5.193 125.680 120.400 0.145 0.000 2.358 8 K HA 0.824 5.144 4.320 0.000 0.000 0.260 8 K C -1.188 175.503 176.600 0.151 0.000 0.956 8 K CA -0.566 55.806 56.287 0.142 0.000 0.834 8 K CB 1.766 34.305 32.500 0.065 0.000 1.102 8 K HN 0.698 nan 8.250 nan 0.000 0.431 9 A N 1.568 124.524 122.820 0.227 0.000 2.429 9 A HA 0.628 4.948 4.320 0.000 0.000 0.289 9 A C 0.260 177.955 177.584 0.185 0.000 1.043 9 A CA -0.265 51.897 52.037 0.208 0.000 0.722 9 A CB 1.200 20.350 19.000 0.250 0.000 1.243 9 A HN 0.777 nan 8.150 nan 0.000 0.415 10 G N 1.189 110.061 108.800 0.120 0.000 2.372 10 G HA2 0.193 4.153 3.960 0.000 0.000 0.297 10 G HA3 0.193 4.153 3.960 0.000 0.000 0.297 10 G C 1.659 176.594 174.900 0.059 0.000 1.005 10 G CA 1.501 46.654 45.100 0.087 0.000 1.173 10 G HN 2.901 nan 8.290 nan 0.000 0.511 11 G N -1.211 107.614 108.800 0.041 0.000 2.212 11 G HA2 -0.297 3.663 3.960 0.000 0.000 0.266 11 G HA3 -0.297 3.663 3.960 0.000 0.000 0.266 11 G C 0.460 175.345 174.900 -0.026 0.000 0.978 11 G CA 1.307 46.413 45.100 0.009 0.000 0.632 11 G HN 1.035 nan 8.290 nan 0.000 0.537 12 K N -0.368 120.009 120.400 -0.038 0.000 2.208 12 K HA 0.763 5.083 4.320 0.000 0.000 0.247 12 K C -0.451 176.002 176.600 -0.244 0.000 0.953 12 K CA -0.860 55.312 56.287 -0.192 0.000 0.837 12 K CB 1.883 34.208 32.500 -0.292 0.000 1.131 12 K HN 0.158 nan 8.250 nan 0.000 0.431 13 I N 2.421 122.768 120.570 -0.373 0.000 2.436 13 I HA 0.294 4.464 4.170 0.000 0.000 0.289 13 I C -1.287 174.620 176.117 -0.351 0.000 1.010 13 I CA -0.781 60.388 61.300 -0.218 0.000 1.098 13 I CB 1.049 38.995 38.000 -0.091 0.000 1.266 13 I HN 0.451 nan 8.210 nan 0.000 0.434 14 Y N 4.857 125.228 120.300 0.119 0.000 2.350 14 Y HA 0.631 5.181 4.550 0.000 0.000 0.338 14 Y C -0.045 175.918 175.900 0.105 0.000 0.961 14 Y CA -0.589 57.560 58.100 0.081 0.000 1.100 14 Y CB 1.686 40.276 38.460 0.218 0.000 1.179 14 Y HN 0.481 nan 8.280 nan 0.000 0.454 15 Q N 0.161 119.962 119.800 0.001 0.000 2.544 15 Q HA 0.583 4.923 4.340 0.000 0.000 0.291 15 Q C 0.054 175.919 176.000 -0.226 0.000 1.068 15 Q CA -0.462 55.332 55.803 -0.014 0.000 0.785 15 Q CB 2.450 31.215 28.738 0.044 0.000 1.481 15 Q HN 0.945 nan 8.270 nan 0.000 0.430 16 G N 0.505 109.267 108.800 -0.063 0.000 2.160 16 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 16 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 16 G C -0.769 174.091 174.900 -0.068 0.000 1.022 16 G CA 0.050 45.118 45.100 -0.053 0.000 0.741 16 G HN 0.465 nan 8.290 nan 0.000 0.508 17 W N 0.154 121.535 121.300 0.134 0.000 2.314 17 W HA 0.340 5.000 4.660 0.000 0.000 0.339 17 W C 1.869 178.441 176.519 0.088 0.000 1.293 17 W CA 0.588 58.015 57.345 0.136 0.000 1.288 17 W CB 0.396 29.946 29.460 0.151 0.000 1.186 17 W HN 0.344 nan 8.180 nan 0.000 0.566 18 T N -1.166 113.571 114.554 0.305 0.000 3.051 18 T HA 0.111 4.461 4.350 0.000 0.000 0.255 18 T C 0.382 175.182 174.700 0.167 0.000 1.085 18 T CA 0.205 62.396 62.100 0.152 0.000 1.109 18 T CB 0.249 69.146 68.868 0.049 0.000 0.921 18 T HN 0.345 nan 8.240 nan 0.000 0.488 19 K N 0.169 120.706 120.400 0.229 0.000 2.501 19 K HA 0.699 5.019 4.320 0.000 0.000 0.252 19 K C -2.010 174.698 176.600 0.181 0.000 0.934 19 K CA -0.921 55.474 56.287 0.179 0.000 0.797 19 K CB 1.906 34.483 32.500 0.129 0.000 1.270 19 K HN 0.195 nan 8.250 nan 0.000 0.431 20 I N 1.719 122.391 120.570 0.170 0.000 2.656 20 I HA 0.471 4.641 4.170 0.000 0.000 0.292 20 I C -0.527 175.666 176.117 0.127 0.000 1.144 20 I CA -0.863 60.517 61.300 0.134 0.000 1.038 20 I CB 2.553 40.690 38.000 0.228 0.000 1.244 20 I HN 0.736 nan 8.210 nan 0.000 0.420 21 G N 6.579 115.415 108.800 0.059 0.000 2.744 21 G HA2 0.740 4.700 3.960 0.000 0.000 0.286 21 G HA3 0.740 4.700 3.960 0.000 0.000 0.286 21 G C -1.279 173.632 174.900 0.018 0.000 1.497 21 G CA -0.223 44.903 45.100 0.043 0.000 1.070 21 G HN 0.418 nan 8.290 nan 0.000 0.539 22 I N 1.894 122.466 120.570 0.003 0.000 2.418 22 I HA 0.387 4.557 4.170 0.000 0.000 0.287 22 I C -0.272 175.878 176.117 0.055 0.000 1.008 22 I CA -0.525 60.786 61.300 0.019 0.000 1.104 22 I CB 2.586 40.542 38.000 -0.073 0.000 1.264 22 I HN 0.256 nan 8.210 nan 0.000 0.438 23 T N 6.320 120.891 114.554 0.028 0.000 2.792 23 T HA 0.530 4.880 4.350 0.000 0.000 0.280 23 T C -0.307 174.401 174.700 0.014 0.000 0.990 23 T CA -0.727 61.370 62.100 -0.006 0.000 0.960 23 T CB 1.051 69.896 68.868 -0.038 0.000 0.939 23 T HN 0.422 nan 8.240 nan 0.000 0.439 24 R N 1.791 122.302 120.500 0.019 0.000 2.599 24 R HA 0.758 5.098 4.340 0.000 0.000 0.295 24 R C -0.863 175.432 176.300 -0.007 0.000 0.963 24 R CA -0.791 55.323 56.100 0.024 0.000 0.883 24 R CB 2.158 32.505 30.300 0.077 0.000 1.171 24 R HN 0.578 nan 8.270 nan 0.000 0.450 25 S N 2.096 117.790 115.700 -0.011 0.000 2.546 25 S HA 0.175 4.645 4.470 0.000 0.000 0.272 25 S C 0.213 174.809 174.600 -0.008 0.000 1.140 25 S CA -0.653 57.536 58.200 -0.019 0.000 0.920 25 S CB 1.563 64.744 63.200 -0.032 0.000 1.083 25 S HN 0.590 nan 8.310 nan 0.000 0.476 26 L N 4.444 125.666 121.223 -0.002 0.000 2.083 26 L HA 0.159 4.499 4.340 0.000 0.000 0.209 26 L C 1.854 178.727 176.870 0.005 0.000 1.083 26 L CA 2.064 56.908 54.840 0.007 0.000 0.752 26 L CB -0.516 41.549 42.059 0.011 0.000 0.899 26 L HN 0.870 nan 8.230 nan 0.000 0.433 27 E N -0.416 119.783 120.200 -0.002 0.000 2.481 27 E HA 0.136 4.486 4.350 0.000 0.000 0.195 27 E C 0.734 177.332 176.600 -0.004 0.000 1.047 27 E CA 0.288 56.690 56.400 0.003 0.000 0.867 27 E CB 0.070 29.768 29.700 -0.003 0.000 0.858 27 E HN 0.587 nan 8.360 nan 0.000 0.513 31 G N 0.579 109.369 108.800 -0.017 0.000 2.594 31 G HA2 0.615 4.575 3.960 0.000 0.000 0.243 31 G HA3 0.615 4.575 3.960 0.000 0.000 0.243 31 G C 0.090 174.998 174.900 0.013 0.000 1.229 31 G CA -0.171 44.929 45.100 0.000 0.000 0.843 31 G HN 1.624 nan 8.290 nan 0.000 0.578 32 A N 0.532 123.363 122.820 0.017 0.000 2.414 32 A HA 0.818 5.138 4.320 0.000 0.000 0.306 32 A C -0.869 176.751 177.584 0.061 0.000 1.054 32 A CA -0.752 51.276 52.037 -0.015 0.000 0.724 32 A CB 1.272 20.230 19.000 -0.070 0.000 1.267 32 A HN 1.421 nan 8.150 nan 0.000 0.418 33 F N 0.090 119.990 119.950 -0.084 0.000 2.576 33 F HA 0.832 5.359 4.527 0.000 0.000 0.313 33 F C -1.030 174.699 175.800 -0.118 0.000 1.078 33 F CA -1.018 56.913 58.000 -0.115 0.000 0.921 33 F CB 1.893 40.803 39.000 -0.150 0.000 1.232 33 F HN 0.373 nan 8.300 nan 0.000 0.459 34 D N 3.648 124.061 120.400 0.021 0.000 2.593 34 D HA 0.546 5.186 4.640 0.000 0.000 0.251 34 D C -1.463 174.817 176.300 -0.034 0.000 1.140 34 D CA -0.174 53.797 54.000 -0.047 0.000 0.855 34 D CB 1.846 42.608 40.800 -0.062 0.000 1.267 34 D HN 0.725 nan 8.370 nan 0.000 0.532 35 L N 2.909 124.055 121.223 -0.128 0.000 2.381 35 L HA 0.574 4.914 4.340 0.000 0.000 0.274 35 L C 0.132 176.915 176.870 -0.145 0.000 0.988 35 L CA -0.734 53.853 54.840 -0.422 0.000 0.824 35 L CB 2.261 43.516 42.059 -1.341 0.000 1.263 35 L HN 0.343 nan 8.230 nan 0.000 0.410 39 Y N 1.858 122.031 120.300 -0.212 0.000 2.328 39 Y HA 0.610 5.160 4.550 0.000 0.000 0.336 39 Y C 0.344 175.784 175.900 -0.766 0.000 0.960 39 Y CA -1.043 56.741 58.100 -0.526 0.000 1.134 39 Y CB 1.606 39.719 38.460 -0.577 0.000 1.166 39 Y HN 0.396 nan 8.280 nan 0.000 0.464 40 K N 4.003 123.974 120.400 -0.715 0.000 2.159 40 K HA 0.686 5.006 4.320 0.000 0.000 0.266 40 K C -1.347 174.721 176.600 -0.887 0.000 0.975 40 K CA -0.275 55.633 56.287 -0.632 0.000 0.865 40 K CB 1.132 33.457 32.500 -0.291 0.000 1.087 40 K HN 0.389 nan 8.250 nan 0.000 0.446 45 D N -1.205 119.154 120.400 -0.067 0.000 2.218 45 D HA 0.338 4.978 4.640 0.000 0.000 0.204 45 D C 1.692 177.893 176.300 -0.164 0.000 0.976 45 D CA 2.862 56.812 54.000 -0.083 0.000 0.853 45 D CB -0.244 40.527 40.800 -0.049 0.000 0.939 45 D HN 1.469 nan 8.370 nan 0.000 0.481 46 A N -1.135 121.505 122.820 -0.298 0.000 2.348 46 A HA 0.307 4.627 4.320 0.000 0.000 0.224 46 A C 1.213 178.316 177.584 -0.801 0.000 1.227 46 A CA 0.148 51.839 52.037 -0.577 0.000 0.885 46 A CB -0.024 18.492 19.000 -0.806 0.000 0.933 46 A HN 0.465 nan 8.150 nan 0.000 0.506 47 Q N -0.092 119.392 119.800 -0.527 0.000 2.300 47 Q HA 0.115 4.455 4.340 0.000 0.000 0.280 47 Q C -0.793 175.021 176.000 -0.309 0.000 1.033 47 Q CA 0.011 55.529 55.803 -0.476 0.000 0.903 47 Q CB 0.013 28.529 28.738 -0.370 0.000 1.195 47 Q HN 0.523 nan 8.270 nan 0.000 0.386 48 Y N 1.022 121.231 120.300 -0.152 0.000 3.589 48 Y HA -0.267 4.283 4.550 0.000 0.000 0.218 48 Y C -0.710 175.050 175.900 -0.232 0.000 1.234 48 Y CA 0.732 58.697 58.100 -0.224 0.000 1.576 48 Y CB -1.237 37.132 38.460 -0.151 0.000 1.487 48 Y HN 0.416 nan 8.280 nan 0.000 0.616 49 K N -0.005 120.328 120.400 -0.111 0.000 2.426 49 K HA 0.814 5.134 4.320 0.000 0.000 0.254 49 K C 0.165 176.710 176.600 -0.092 0.000 0.936 49 K CA -0.187 56.039 56.287 -0.102 0.000 0.801 49 K CB 1.969 34.402 32.500 -0.112 0.000 1.139 49 K HN 0.117 nan 8.250 nan 0.000 0.424 50 A N 2.771 125.527 122.820 -0.106 0.000 2.540 50 A HA 0.197 4.517 4.320 0.000 0.000 0.239 50 A C 0.553 178.072 177.584 -0.109 0.000 1.061 50 A CA 0.158 52.099 52.037 -0.160 0.000 0.758 50 A CB -0.530 18.391 19.000 -0.132 0.000 0.991 50 A HN 0.736 nan 8.150 nan 0.000 0.502 51 F N 0.663 120.569 119.950 -0.073 0.000 2.678 51 F HA 0.670 5.197 4.527 0.000 0.000 0.305 51 F C 0.032 175.779 175.800 -0.088 0.000 1.090 51 F CA -0.546 57.368 58.000 -0.143 0.000 1.272 51 F CB 0.119 38.903 39.000 -0.361 0.000 1.060 51 F HN 0.343 nan 8.300 nan 0.000 0.576 52 I N 0.306 120.725 120.570 -0.251 0.000 2.908 52 I HA 0.210 4.380 4.170 0.000 0.000 0.300 52 I C -1.103 174.961 176.117 -0.087 0.000 1.385 52 I CA -0.885 60.370 61.300 -0.075 0.000 1.004 52 I CB 2.455 40.463 38.000 0.013 0.000 1.309 52 I HN -0.041 nan 8.210 nan 0.000 0.449 53 E N 6.093 126.276 120.200 -0.029 0.000 2.344 53 E HA 0.271 4.621 4.350 0.000 0.000 0.270 53 E C -2.255 174.234 176.600 -0.186 0.000 1.021 53 E CA -1.460 54.896 56.400 -0.074 0.000 0.887 53 E CB 0.801 30.477 29.700 -0.039 0.000 0.997 53 E HN 0.217 nan 8.360 nan 0.000 0.429 54 P HA -0.088 nan 4.420 nan 0.000 0.263 54 P C -0.781 175.951 177.300 -0.947 0.000 1.168 54 P CA 0.744 63.247 63.100 -0.995 0.000 0.759 54 P CB 0.256 31.456 31.700 -0.834 0.000 0.782 55 I N 3.437 123.228 120.570 -1.298 0.000 2.337 55 I HA 0.108 4.278 4.170 0.000 0.000 0.291 55 I C 0.908 176.722 176.117 -0.505 0.000 1.046 55 I CA -0.417 60.560 61.300 -0.537 0.000 1.324 55 I CB 0.316 38.182 38.000 -0.223 0.000 1.409 55 I HN 0.142 nan 8.210 nan 0.000 0.494 56 K N 6.812 127.051 120.400 -0.268 0.000 2.368 56 K HA 0.084 4.404 4.320 0.000 0.000 0.282 56 K C 0.224 176.824 176.600 0.001 0.000 1.035 56 K CA -0.601 55.590 56.287 -0.160 0.000 0.973 56 K CB 0.496 32.943 32.500 -0.088 0.000 0.957 56 K HN 0.487 nan 8.250 nan 0.000 0.474 57 Q N 1.541 121.381 119.800 0.066 0.000 2.432 57 Q HA 0.035 4.375 4.340 0.000 0.000 0.264 57 Q C 0.719 176.772 176.000 0.089 0.000 1.035 57 Q CA 0.883 56.758 55.803 0.120 0.000 0.908 57 Q CB 0.624 29.447 28.738 0.142 0.000 1.280 57 Q HN 0.895 nan 8.270 nan 0.000 0.455 58 G N 1.059 109.923 108.800 0.107 0.000 2.217 58 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 58 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 58 G C 0.119 175.118 174.900 0.164 0.000 0.990 58 G CA 0.427 45.582 45.100 0.091 0.000 0.627 58 G HN 0.712 nan 8.290 nan 0.000 0.522 59 Q N 1.334 121.244 119.800 0.183 0.000 2.313 59 Q HA 0.662 5.002 4.340 0.000 0.000 0.266 59 Q C 0.806 176.982 176.000 0.292 0.000 0.989 59 Q CA 0.690 56.614 55.803 0.202 0.000 0.890 59 Q CB 0.796 29.625 28.738 0.151 0.000 1.200 59 Q HN 1.182 nan 8.270 nan 0.000 0.396 60 A N 3.010 126.017 122.820 0.311 0.000 2.561 60 A HA 0.350 4.670 4.320 0.000 0.000 0.234 60 A C -0.054 177.571 177.584 0.068 0.000 1.055 60 A CA 0.327 52.461 52.037 0.162 0.000 0.756 60 A CB -0.580 18.491 19.000 0.118 0.000 0.986 60 A HN 1.020 nan 8.150 nan 0.000 0.505 61 C N 0.268 119.548 119.300 -0.035 0.000 3.285 61 C HA 0.930 5.390 4.460 0.000 0.000 0.325 61 C C -0.260 174.684 174.990 -0.076 0.000 1.304 61 C CA 0.028 59.042 59.018 -0.005 0.000 1.319 61 C CB 1.144 28.918 27.740 0.058 0.000 1.640 61 C HN 1.495 nan 8.230 nan 0.000 0.477 62 T N -0.504 114.002 114.554 -0.079 0.000 2.893 62 T HA 0.771 5.121 4.350 0.000 0.000 0.291 62 T C -1.017 173.565 174.700 -0.196 0.000 1.028 62 T CA -0.551 61.476 62.100 -0.121 0.000 0.995 62 T CB 1.448 70.280 68.868 -0.061 0.000 1.051 62 T HN 1.259 nan 8.240 nan 0.000 0.470 63 V N 2.439 122.194 119.914 -0.266 0.000 2.487 63 V HA 0.502 4.622 4.120 0.000 0.000 0.298 63 V C -0.976 174.995 176.094 -0.204 0.000 1.028 63 V CA -0.788 61.337 62.300 -0.291 0.000 0.860 63 V CB 1.687 33.217 31.823 -0.488 0.000 0.991 63 V HN 0.959 nan 8.190 nan 0.000 0.427 64 D N 4.251 124.574 120.400 -0.129 0.000 2.256 64 D HA 0.562 5.202 4.640 0.000 0.000 0.246 64 D C -0.503 175.757 176.300 -0.066 0.000 1.042 64 D CA -0.201 53.740 54.000 -0.098 0.000 0.841 64 D CB 2.851 43.627 40.800 -0.041 0.000 1.223 64 D HN 0.344 nan 8.370 nan 0.000 0.470 65 I N 0.930 121.447 120.570 -0.088 0.000 2.328 65 I HA 0.252 4.422 4.170 0.000 0.000 0.287 65 I C 1.155 177.284 176.117 0.021 0.000 1.012 65 I CA -0.432 60.860 61.300 -0.013 0.000 1.195 65 I CB 1.357 39.294 38.000 -0.104 0.000 1.350 65 I HN 0.586 nan 8.210 nan 0.000 0.464 66 G N 4.584 113.422 108.800 0.063 0.000 2.341 66 G HA2 -0.179 3.781 3.960 0.000 0.000 0.292 66 G HA3 -0.179 3.781 3.960 0.000 0.000 0.292 66 G C 1.000 175.914 174.900 0.023 0.000 1.021 66 G CA 0.596 45.724 45.100 0.047 0.000 0.905 66 G HN 1.416 nan 8.290 nan 0.000 0.508 67 G N -1.670 107.140 108.800 0.016 0.000 2.179 67 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 67 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 67 G C 0.082 174.980 174.900 -0.004 0.000 0.977 67 G CA 0.864 45.970 45.100 0.010 0.000 0.641 67 G HN 1.020 nan 8.290 nan 0.000 0.533 68 E N 0.040 120.223 120.200 -0.028 0.000 2.166 68 E HA 0.492 4.842 4.350 0.000 0.000 0.275 68 E C 0.273 176.801 176.600 -0.120 0.000 0.941 68 E CA -1.095 55.273 56.400 -0.055 0.000 0.784 68 E CB 1.241 30.906 29.700 -0.058 0.000 1.115 68 E HN 0.171 nan 8.360 nan 0.000 0.399 69 R N 2.031 122.432 120.500 -0.166 0.000 2.449 69 R HA -0.003 4.337 4.340 0.000 0.000 0.296 69 R C 0.492 176.590 176.300 -0.337 0.000 1.047 69 R CA 0.317 56.241 56.100 -0.294 0.000 1.018 69 R CB 0.269 30.247 30.300 -0.537 0.000 0.962 69 R HN 0.500 nan 8.270 nan 0.000 0.428 70 V N 2.285 122.023 119.914 -0.293 0.000 3.572 70 V HA 0.451 4.571 4.120 0.000 0.000 0.260 70 V C 0.529 176.491 176.094 -0.221 0.000 1.324 70 V CA 0.071 62.210 62.300 -0.270 0.000 1.068 70 V CB 0.186 31.830 31.823 -0.299 0.000 0.837 70 V HN 0.424 nan 8.190 nan 0.000 0.450 71 I N 1.211 121.646 120.570 -0.224 0.000 2.607 71 I HA 0.563 4.733 4.170 0.000 0.000 0.290 71 I C -1.070 174.950 176.117 -0.161 0.000 1.129 71 I CA 0.127 61.336 61.300 -0.152 0.000 1.042 71 I CB 2.020 39.967 38.000 -0.090 0.000 1.242 71 I HN 0.089 nan 8.210 nan 0.000 0.421 72 T N 4.421 118.907 114.554 -0.114 0.000 2.930 72 T HA 0.745 5.095 4.350 0.000 0.000 0.313 72 T C 0.280 174.909 174.700 -0.118 0.000 1.019 72 T CA -0.487 61.554 62.100 -0.099 0.000 1.004 72 T CB 1.933 70.778 68.868 -0.039 0.000 0.987 72 T HN 1.038 nan 8.240 nan 0.000 0.456 73 G N 2.173 110.855 108.800 -0.198 0.000 2.725 73 G HA2 0.493 4.453 3.960 0.000 0.000 0.098 73 G HA3 0.493 4.453 3.960 0.000 0.000 0.098 73 G C -2.143 172.413 174.900 -0.573 0.000 1.188 73 G CA -0.516 44.349 45.100 -0.392 0.000 1.237 73 G HN 0.468 nan 8.290 nan 0.000 0.596 74 Y N -0.818 119.573 120.300 0.152 0.000 2.553 74 Y HA 0.600 5.150 4.550 0.000 0.000 0.347 74 Y C 0.083 176.094 175.900 0.186 0.000 1.019 74 Y CA -0.968 57.218 58.100 0.144 0.000 1.032 74 Y CB 2.287 40.804 38.460 0.095 0.000 1.284 74 Y HN 0.295 nan 8.280 nan 0.000 0.466 75 V N 2.993 123.113 119.914 0.343 0.000 2.470 75 V HA 0.013 4.133 4.120 0.000 0.000 0.276 75 V C 0.128 176.313 176.094 0.152 0.000 1.040 75 V CA 0.187 62.641 62.300 0.256 0.000 1.008 75 V CB 0.684 32.655 31.823 0.247 0.000 0.990 75 V HN 0.873 nan 8.190 nan 0.000 0.477 76 D N 2.475 122.899 120.400 0.039 0.000 2.149 76 D HA 0.042 4.682 4.640 0.000 0.000 0.206 76 D C 0.110 176.429 176.300 0.031 0.000 0.967 76 D CA 1.128 55.135 54.000 0.012 0.000 0.848 76 D CB 0.439 41.202 40.800 -0.061 0.000 0.998 76 D HN 0.631 nan 8.370 nan 0.000 0.474 77 D N -0.723 119.691 120.400 0.024 0.000 2.787 77 D HA 0.132 4.772 4.640 0.000 0.000 0.246 77 D C -0.977 175.422 176.300 0.165 0.000 1.150 77 D CA -0.555 53.482 54.000 0.061 0.000 0.864 77 D CB 1.773 42.563 40.800 -0.017 0.000 1.481 77 D HN 0.028 nan 8.370 nan 0.000 0.509 78 W N 4.628 125.934 121.300 0.009 0.000 2.314 78 W HA 0.512 5.172 4.660 0.000 0.000 0.310 78 W C -1.676 174.859 176.519 0.027 0.000 1.075 78 W CA -0.784 56.576 57.345 0.025 0.000 1.253 78 W CB 0.984 30.461 29.460 0.029 0.000 1.238 78 W HN 0.104 nan 8.180 nan 0.000 0.440 79 V N 8.833 128.377 119.914 -0.618 0.000 2.315 79 V HA 0.189 4.309 4.120 0.000 0.000 0.265 79 V C -2.008 173.682 176.094 -0.675 0.000 1.019 79 V CA -1.372 60.627 62.300 -0.502 0.000 0.824 79 V CB 0.748 32.436 31.823 -0.225 0.000 1.072 79 V HN 0.396 nan 8.190 nan 0.000 0.448 80 P HA 0.632 nan 4.420 nan 0.000 0.284 80 P C -0.536 176.660 177.300 -0.173 0.000 1.258 80 P CA -0.167 62.614 63.100 -0.533 0.000 0.824 80 P CB 2.130 33.566 31.700 -0.440 0.000 1.038 81 S N 0.931 116.625 115.700 -0.011 0.000 2.588 81 S HA 0.834 5.305 4.470 0.000 0.000 0.269 81 S C -1.558 173.170 174.600 0.213 0.000 1.157 81 S CA -0.690 57.516 58.200 0.009 0.000 0.824 81 S CB 1.303 64.474 63.200 -0.049 0.000 1.126 81 S HN 0.647 nan 8.310 nan 0.000 0.464 82 Y N -1.023 119.334 120.300 0.095 0.000 2.662 82 Y HA 0.765 5.315 4.550 0.000 0.000 0.334 82 Y C -1.449 174.554 175.900 0.172 0.000 1.185 82 Y CA -0.810 57.383 58.100 0.155 0.000 1.074 82 Y CB 0.151 38.735 38.460 0.207 0.000 1.330 82 Y HN 0.917 nan 8.280 nan 0.000 0.458 83 D N -0.792 119.820 120.400 0.353 0.000 3.009 83 D HA 0.264 4.904 4.640 0.000 0.000 0.318 83 D C 0.112 176.542 176.300 0.216 0.000 1.273 83 D CA -0.563 53.609 54.000 0.286 0.000 1.001 83 D CB 0.609 41.494 40.800 0.141 0.000 1.411 83 D HN 0.602 nan 8.370 nan 0.000 0.577 84 E N -1.078 119.209 120.200 0.144 0.000 2.265 84 E HA -0.044 4.306 4.350 0.000 0.000 0.196 84 E C 0.534 177.097 176.600 -0.062 0.000 0.996 84 E CA 1.456 57.858 56.400 0.003 0.000 0.832 84 E CB 0.048 29.804 29.700 0.094 0.000 0.756 84 E HN 0.434 nan 8.360 nan 0.000 0.491 85 S N -1.612 114.115 115.700 0.046 0.000 2.893 85 S HA 0.151 4.621 4.470 0.000 0.000 0.258 85 S C 0.038 174.744 174.600 0.177 0.000 1.034 85 S CA -0.653 57.614 58.200 0.111 0.000 1.167 85 S CB 0.971 64.214 63.200 0.072 0.000 1.137 85 S HN -0.081 nan 8.310 nan 0.000 0.650 86 T N 2.118 116.793 114.554 0.201 0.000 2.916 86 T HA 0.668 5.018 4.350 0.000 0.000 0.305 86 T C -1.110 173.802 174.700 0.353 0.000 1.119 86 T CA -0.491 61.732 62.100 0.206 0.000 1.008 86 T CB 1.733 70.675 68.868 0.123 0.000 1.129 86 T HN 0.259 nan 8.240 nan 0.000 0.480 87 I N 1.907 122.745 120.570 0.447 0.000 2.466 87 I HA 0.495 4.665 4.170 0.000 0.000 0.289 87 I C -0.387 176.028 176.117 0.495 0.000 1.026 87 I CA -0.631 60.975 61.300 0.510 0.000 1.078 87 I CB 2.292 40.663 38.000 0.619 0.000 1.249 87 I HN 0.544 nan 8.210 nan 0.000 0.429 88 T N 6.740 121.508 114.554 0.357 0.000 2.840 88 T HA 0.667 5.017 4.350 0.000 0.000 0.287 88 T C -0.465 174.340 174.700 0.176 0.000 0.991 88 T CA -0.393 61.877 62.100 0.284 0.000 0.964 88 T CB 1.309 70.277 68.868 0.167 0.000 0.954 88 T HN 0.464 nan 8.240 nan 0.000 0.438 89 I N -0.098 120.613 120.570 0.236 0.000 2.530 89 I HA 0.931 5.101 4.170 0.000 0.000 0.297 89 I C -0.331 175.870 176.117 0.139 0.000 1.011 89 I CA -0.606 60.704 61.300 0.017 0.000 1.107 89 I CB 2.363 40.377 38.000 0.023 0.000 1.285 89 I HN 0.489 nan 8.210 nan 0.000 0.436 90 S N 4.392 120.066 115.700 -0.044 0.000 2.548 90 S HA 0.837 5.307 4.470 0.000 0.000 0.276 90 S C -0.908 173.718 174.600 0.042 0.000 1.129 90 S CA -0.485 57.749 58.200 0.058 0.000 0.931 90 S CB 1.460 64.650 63.200 -0.018 0.000 1.068 90 S HN 1.172 nan 8.310 nan 0.000 0.480 91 V N 1.707 121.693 119.914 0.120 0.000 2.715 91 V HA 0.962 5.082 4.120 0.000 0.000 0.310 91 V C -0.093 175.992 176.094 -0.016 0.000 1.054 91 V CA -0.557 61.823 62.300 0.133 0.000 0.928 91 V CB 1.510 33.498 31.823 0.275 0.000 1.007 91 V HN 0.724 nan 8.190 nan 0.000 0.437 92 S N 1.425 117.038 115.700 -0.146 0.000 2.570 92 S HA 1.003 5.473 4.470 0.000 0.000 0.286 92 S C -0.080 174.074 174.600 -0.744 0.000 1.099 92 S CA 0.300 58.212 58.200 -0.479 0.000 0.913 92 S CB 1.667 64.694 63.200 -0.289 0.000 1.085 92 S HN 1.845 nan 8.310 nan 0.000 0.480 93 G N 2.078 110.025 108.800 -1.421 0.000 2.561 93 G HA2 0.665 4.625 3.960 0.000 0.000 0.310 93 G HA3 0.665 4.625 3.960 0.000 0.000 0.310 93 G C -1.959 172.567 174.900 -0.623 0.000 1.292 93 G CA -0.710 43.837 45.100 -0.923 0.000 0.811 93 G HN 0.719 nan 8.290 nan 0.000 0.482 94 R N -0.713 119.725 120.500 -0.104 0.000 2.734 94 R HA 0.371 4.711 4.340 0.000 0.000 0.271 94 R C -1.475 174.893 176.300 0.114 0.000 1.021 94 R CA -1.002 55.107 56.100 0.014 0.000 0.893 94 R CB 1.729 32.016 30.300 -0.021 0.000 1.244 94 R HN 0.500 nan 8.270 nan 0.000 0.464 95 D N 1.376 121.816 120.400 0.066 0.000 2.390 95 D HA -0.014 4.626 4.640 0.000 0.000 0.236 95 D C 0.818 177.155 176.300 0.061 0.000 1.189 95 D CA 0.442 54.464 54.000 0.035 0.000 0.887 95 D CB 0.783 41.587 40.800 0.007 0.000 1.198 95 D HN 0.359 nan 8.370 nan 0.000 0.444 96 K N -0.045 120.375 120.400 0.034 0.000 2.127 96 K HA -0.188 4.132 4.320 0.000 0.000 0.208 96 K C 1.868 178.550 176.600 0.136 0.000 1.047 96 K CA 1.809 58.185 56.287 0.149 0.000 0.927 96 K CB -0.246 32.311 32.500 0.095 0.000 0.716 96 K HN 0.565 nan 8.250 nan 0.000 0.450 97 T N -0.809 113.769 114.554 0.040 0.000 2.946 97 T HA -0.089 4.261 4.350 0.000 0.000 0.271 97 T C 1.966 176.618 174.700 -0.080 0.000 1.104 97 T CA 0.947 63.027 62.100 -0.033 0.000 1.114 97 T CB -0.325 68.516 68.868 -0.046 0.000 0.867 97 T HN 0.223 nan 8.240 nan 0.000 0.513 98 A N 2.429 125.232 122.820 -0.028 0.000 1.986 98 A HA -0.206 4.114 4.320 0.000 0.000 0.220 98 A C 2.124 179.660 177.584 -0.080 0.000 1.171 98 A CA 1.873 53.883 52.037 -0.045 0.000 0.640 98 A CB -0.836 18.170 19.000 0.011 0.000 0.811 98 A HN 0.445 nan 8.150 nan 0.000 0.451 99 D N -0.082 120.268 120.400 -0.082 0.000 2.178 99 D HA -0.107 4.533 4.640 0.000 0.000 0.201 99 D C 1.764 177.766 176.300 -0.496 0.000 0.980 99 D CA 0.914 54.801 54.000 -0.189 0.000 0.842 99 D CB -0.272 40.483 40.800 -0.075 0.000 0.948 99 D HN 0.526 nan 8.370 nan 0.000 0.472 100 L N -0.187 120.737 121.223 -0.498 0.000 2.291 100 L HA -0.064 4.276 4.340 0.000 0.000 0.214 100 L C 2.212 178.968 176.870 -0.190 0.000 1.120 100 L CA 0.298 54.855 54.840 -0.472 0.000 0.799 100 L CB -0.015 41.865 42.059 -0.298 0.000 0.925 100 L HN -0.048 nan 8.230 nan 0.000 0.446 101 V N -0.727 119.102 119.914 -0.141 0.000 2.500 101 V HA -0.128 3.992 4.120 0.000 0.000 0.243 101 V C 1.837 177.919 176.094 -0.020 0.000 1.039 101 V CA 1.390 63.661 62.300 -0.048 0.000 1.053 101 V CB -0.204 31.552 31.823 -0.113 0.000 0.695 101 V HN 0.332 nan 8.190 nan 0.000 0.463 102 D N -0.672 119.702 120.400 -0.044 0.000 2.162 102 D HA -0.010 4.630 4.640 0.000 0.000 0.203 102 D C 0.800 177.113 176.300 0.023 0.000 0.967 102 D CA 0.674 54.669 54.000 -0.008 0.000 0.840 102 D CB -0.148 40.647 40.800 -0.009 0.000 0.972 102 D HN 0.387 nan 8.370 nan 0.000 0.482 103 C N 0.565 119.884 119.300 0.031 0.000 2.358 103 C HA 0.572 5.032 4.460 0.000 0.000 0.354 103 C C 0.632 175.716 174.990 0.157 0.000 1.183 103 C CA -0.847 58.252 59.018 0.136 0.000 2.150 103 C CB 1.542 29.480 27.740 0.329 0.000 2.361 103 C HN 0.078 nan 8.230 nan 0.000 0.535 104 S N 0.976 116.777 115.700 0.169 0.000 2.584 104 S HA 0.390 4.860 4.470 0.000 0.000 0.273 104 S C -0.174 174.555 174.600 0.215 0.000 1.311 104 S CA -0.324 57.965 58.200 0.148 0.000 1.034 104 S CB 0.297 63.557 63.200 0.101 0.000 0.939 104 S HN 0.495 nan 8.310 nan 0.000 0.513 105 I N 2.570 123.250 120.570 0.183 0.000 2.517 105 I HA 0.042 4.212 4.170 0.000 0.000 0.285 105 I C 0.298 176.512 176.117 0.162 0.000 1.106 105 I CA 0.168 61.591 61.300 0.205 0.000 1.402 105 I CB 0.292 38.401 38.000 0.182 0.000 1.399 105 I HN 0.487 nan 8.210 nan 0.000 0.535 106 D N 7.446 127.935 120.400 0.149 0.000 2.454 106 D HA 0.157 4.797 4.640 0.000 0.000 0.225 106 D C -1.514 174.900 176.300 0.190 0.000 1.081 106 D CA -0.227 53.841 54.000 0.114 0.000 0.864 106 D CB 0.576 41.404 40.800 0.046 0.000 1.040 106 D HN 0.314 nan 8.370 nan 0.000 0.517 107 Y N 5.002 125.303 120.300 0.000 0.000 2.344 107 Y HA 0.319 4.869 4.550 0.000 0.000 0.328 107 Y C -1.981 173.879 175.900 -0.066 0.000 1.067 107 Y CA -1.977 56.106 58.100 -0.029 0.000 1.247 107 Y CB 1.692 40.131 38.460 -0.034 0.000 1.113 107 Y HN 0.213 nan 8.280 nan 0.000 0.465 108 P HA -0.228 nan 4.420 nan 0.000 0.216 108 P C 1.861 178.972 177.300 -0.316 0.000 1.154 108 P CA 2.138 65.094 63.100 -0.240 0.000 0.865 108 P CB 0.358 31.927 31.700 -0.218 0.000 0.789 109 S N -1.811 113.541 115.700 -0.580 0.000 2.374 109 S HA -0.113 4.357 4.470 0.000 0.000 0.227 109 S C 1.833 176.270 174.600 -0.271 0.000 1.037 109 S CA 2.123 60.050 58.200 -0.456 0.000 1.024 109 S CB -1.266 61.565 63.200 -0.615 0.000 0.861 109 S HN 0.366 nan 8.310 nan 0.000 0.456 110 G N -0.173 108.497 108.800 -0.216 0.000 2.234 110 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 110 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 110 G C 0.015 174.848 174.900 -0.113 0.000 0.987 110 G CA 0.561 45.612 45.100 -0.083 0.000 0.625 110 G HN 0.626 nan 8.290 nan 0.000 0.532 111 Q N -1.196 118.488 119.800 -0.195 0.000 2.423 111 Q HA 0.708 5.048 4.340 0.000 0.000 0.278 111 Q C -1.354 174.424 176.000 -0.371 0.000 1.097 111 Q CA -0.819 54.867 55.803 -0.195 0.000 0.809 111 Q CB 1.753 30.449 28.738 -0.070 0.000 1.391 111 Q HN 0.189 nan 8.270 nan 0.000 0.428 112 F N 1.230 121.248 119.950 0.113 0.000 2.449 112 F HA 0.437 4.964 4.527 0.000 0.000 0.342 112 F C -0.074 175.775 175.800 0.083 0.000 1.127 112 F CA -0.941 57.117 58.000 0.097 0.000 0.975 112 F CB 1.404 40.422 39.000 0.031 0.000 1.146 112 F HN 0.262 nan 8.300 nan 0.000 0.444 113 N N 1.928 120.772 118.700 0.239 0.000 2.417 113 N HA 0.250 4.990 4.740 0.000 0.000 0.274 113 N C 0.314 175.915 175.510 0.153 0.000 0.987 113 N CA 0.171 53.318 53.050 0.161 0.000 0.912 113 N CB 1.371 39.920 38.487 0.103 0.000 1.177 113 N HN 0.837 nan 8.380 nan 0.000 0.490 114 N N 1.021 119.804 118.700 0.139 0.000 2.721 114 N HA -0.210 4.530 4.740 0.000 0.000 0.249 114 N C -0.372 175.204 175.510 0.111 0.000 1.072 114 N CA 0.985 54.099 53.050 0.107 0.000 0.710 114 N CB -1.533 36.997 38.487 0.071 0.000 0.993 114 N HN 0.485 nan 8.380 nan 0.000 0.547 115 Q N 0.184 120.078 119.800 0.158 0.000 2.274 115 Q HA 0.558 4.898 4.340 0.000 0.000 0.260 115 Q C 0.939 177.026 176.000 0.145 0.000 0.974 115 Q CA 0.174 56.058 55.803 0.135 0.000 0.876 115 Q CB 1.558 30.382 28.738 0.144 0.000 1.297 115 Q HN 0.862 nan 8.270 nan 0.000 0.446 116 T N -1.759 112.842 114.554 0.079 0.000 2.849 116 T HA 0.177 4.527 4.350 0.000 0.000 0.284 116 T C 1.257 176.029 174.700 0.120 0.000 1.004 116 T CA -0.687 61.455 62.100 0.070 0.000 1.021 116 T CB 0.620 69.492 68.868 0.007 0.000 1.013 116 T HN 0.468 nan 8.240 nan 0.000 0.527 117 L N 1.553 122.890 121.223 0.190 0.000 2.043 117 L HA -0.065 4.275 4.340 0.000 0.000 0.212 117 L C 2.622 179.492 176.870 0.001 0.000 1.075 117 L CA 2.346 57.267 54.840 0.136 0.000 0.752 117 L CB -1.524 40.643 42.059 0.180 0.000 0.891 117 L HN 0.976 nan 8.230 nan 0.000 0.432 118 T N -0.821 113.739 114.554 0.010 0.000 2.720 118 T HA -0.243 4.107 4.350 0.000 0.000 0.268 118 T C 1.818 176.501 174.700 -0.029 0.000 1.037 118 T CA 1.883 63.978 62.100 -0.008 0.000 1.144 118 T CB -0.252 68.618 68.868 0.003 0.000 0.864 118 T HN 0.508 nan 8.240 nan 0.000 0.444 119 Q N 0.174 119.957 119.800 -0.028 0.000 2.046 119 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 119 Q C 2.397 178.325 176.000 -0.119 0.000 0.975 119 Q CA 1.198 56.980 55.803 -0.034 0.000 0.836 119 Q CB -0.374 28.367 28.738 0.005 0.000 0.896 119 Q HN 0.511 nan 8.270 nan 0.000 0.428 120 I N 0.662 121.083 120.570 -0.249 0.000 2.163 120 I HA -0.310 3.860 4.170 0.000 0.000 0.243 120 I C 2.432 178.322 176.117 -0.378 0.000 1.085 120 I CA 1.131 62.077 61.300 -0.590 0.000 1.347 120 I CB -0.427 37.102 38.000 -0.785 0.000 1.044 120 I HN 0.178 nan 8.210 nan 0.000 0.408 121 A N 0.280 122.976 122.820 -0.207 0.000 1.902 121 A HA -0.249 4.071 4.320 0.000 0.000 0.217 121 A C 1.994 179.546 177.584 -0.053 0.000 1.181 121 A CA 2.059 54.031 52.037 -0.108 0.000 0.623 121 A CB -0.655 18.310 19.000 -0.057 0.000 0.818 121 A HN 0.336 nan 8.150 nan 0.000 0.443 122 D N 0.094 120.470 120.400 -0.041 0.000 2.116 122 D HA -0.167 4.473 4.640 0.000 0.000 0.193 122 D C 1.826 178.135 176.300 0.015 0.000 0.998 122 D CA 1.465 55.465 54.000 -0.000 0.000 0.836 122 D CB -0.319 40.484 40.800 0.005 0.000 0.951 122 D HN 0.540 nan 8.370 nan 0.000 0.449 123 I N 0.461 121.022 120.570 -0.015 0.000 2.202 123 I HA -0.212 3.958 4.170 0.000 0.000 0.242 123 I C 2.495 178.629 176.117 0.029 0.000 1.091 123 I CA 0.857 62.164 61.300 0.011 0.000 1.368 123 I CB -0.281 37.714 38.000 -0.009 0.000 1.058 123 I HN -0.026 nan 8.210 nan 0.000 0.410 124 V N -2.434 117.482 119.914 0.005 0.000 2.667 124 V HA -0.168 3.952 4.120 0.000 0.000 0.252 124 V C 2.156 178.397 176.094 0.246 0.000 1.065 124 V CA 1.188 63.550 62.300 0.102 0.000 1.083 124 V CB -1.045 30.815 31.823 0.061 0.000 0.692 124 V HN 0.486 nan 8.190 nan 0.000 0.468 125 C N -0.276 119.134 119.300 0.183 0.000 2.495 125 C HA 0.157 4.617 4.460 0.000 0.000 0.275 125 C C 2.580 177.736 174.990 0.276 0.000 1.392 125 C CA 0.686 59.861 59.018 0.262 0.000 1.766 125 C CB -0.539 27.277 27.740 0.128 0.000 1.933 125 C HN 0.675 nan 8.230 nan 0.000 0.519 126 K N 2.446 122.944 120.400 0.164 0.000 2.020 126 K HA -0.145 4.175 4.320 0.000 0.000 0.212 126 K C -0.479 176.163 176.600 0.071 0.000 1.050 126 K CA 2.098 58.449 56.287 0.106 0.000 0.929 126 K CB -1.297 31.249 32.500 0.077 0.000 0.714 126 K HN 0.346 nan 8.250 nan 0.000 0.443 127 P HA -0.120 nan 4.420 nan 0.000 0.222 127 P C 0.623 177.776 177.300 -0.245 0.000 1.147 127 P CA 1.152 64.149 63.100 -0.172 0.000 0.790 127 P CB -0.051 31.460 31.700 -0.316 0.000 0.780 128 F N -0.080 119.904 119.950 0.056 0.000 2.780 128 F HA 0.307 4.834 4.527 0.000 0.000 0.299 128 F C 1.756 177.609 175.800 0.088 0.000 1.146 128 F CA 0.666 58.706 58.000 0.067 0.000 1.428 128 F CB -0.901 38.140 39.000 0.069 0.000 1.115 128 F HN -0.015 nan 8.300 nan 0.000 0.583 129 G N 1.868 110.790 108.800 0.203 0.000 2.273 129 G HA2 -0.317 3.643 3.960 0.000 0.000 0.280 129 G HA3 -0.317 3.643 3.960 0.000 0.000 0.280 129 G C -0.064 174.935 174.900 0.166 0.000 1.047 129 G CA -0.093 45.102 45.100 0.157 0.000 0.869 129 G HN 0.379 nan 8.290 nan 0.000 0.502 130 I N -0.079 120.600 120.570 0.181 0.000 2.339 130 I HA 0.350 4.520 4.170 0.000 0.000 0.290 130 I C 0.558 176.735 176.117 0.099 0.000 0.994 130 I CA -0.775 60.608 61.300 0.138 0.000 1.191 130 I CB 1.614 39.693 38.000 0.131 0.000 1.343 130 I HN 0.087 nan 8.210 nan 0.000 0.458 131 K N 5.064 125.509 120.400 0.075 0.000 2.144 131 K HA 0.563 4.884 4.320 0.000 0.000 0.270 131 K C -1.104 175.524 176.600 0.047 0.000 1.005 131 K CA -0.493 55.826 56.287 0.054 0.000 0.932 131 K CB 1.422 33.946 32.500 0.039 0.000 1.021 131 K HN 0.350 nan 8.250 nan 0.000 0.462 132 V N 5.606 125.542 119.914 0.036 0.000 2.384 132 V HA 0.321 4.441 4.120 0.000 0.000 0.287 132 V C -0.276 175.833 176.094 0.025 0.000 1.020 132 V CA -0.863 61.454 62.300 0.029 0.000 0.850 132 V CB 1.326 33.161 31.823 0.020 0.000 0.987 132 V HN 0.622 nan 8.190 nan 0.000 0.436 133 I N 5.742 126.329 120.570 0.028 0.000 2.339 133 I HA 0.409 4.579 4.170 0.000 0.000 0.290 133 I C -0.136 175.995 176.117 0.024 0.000 0.994 133 I CA -0.541 60.775 61.300 0.027 0.000 1.191 133 I CB 1.618 39.639 38.000 0.036 0.000 1.343 133 I HN 0.220 nan 8.210 nan 0.000 0.458 134 V N 6.779 126.704 119.914 0.019 0.000 2.370 134 V HA 0.284 4.404 4.120 0.000 0.000 0.279 134 V C 0.695 176.800 176.094 0.018 0.000 1.029 134 V CA -0.327 61.983 62.300 0.018 0.000 0.870 134 V CB 1.416 33.247 31.823 0.013 0.000 0.984 134 V HN 0.725 nan 8.190 nan 0.000 0.451 135 N N 2.491 121.203 118.700 0.020 0.000 2.171 135 N HA 0.165 4.905 4.740 0.000 0.000 0.212 135 N C 0.042 175.562 175.510 0.018 0.000 1.184 135 N CA 0.282 53.344 53.050 0.020 0.000 0.888 135 N CB 0.788 39.290 38.487 0.025 0.000 1.038 135 N HN 0.743 nan 8.380 nan 0.000 0.517 136 T N -1.486 113.078 114.554 0.016 0.000 2.739 136 T HA 0.127 4.477 4.350 0.000 0.000 0.303 136 T C -2.102 172.604 174.700 0.009 0.000 1.389 136 T CA -0.689 61.419 62.100 0.014 0.000 1.001 136 T CB 1.011 69.890 68.868 0.018 0.000 1.436 136 T HN -0.037 nan 8.240 nan 0.000 0.500 137 D N 1.513 121.916 120.400 0.005 0.000 2.358 137 D HA 0.176 4.816 4.640 0.000 0.000 0.258 137 D C 0.930 177.227 176.300 -0.006 0.000 1.223 137 D CA 0.106 54.104 54.000 -0.003 0.000 0.886 137 D CB 0.880 41.676 40.800 -0.007 0.000 1.120 137 D HN 0.220 nan 8.370 nan 0.000 0.482 138 V N 3.908 123.815 119.914 -0.011 0.000 3.623 138 V HA 0.226 4.346 4.120 0.000 0.000 0.271 138 V C 1.515 177.575 176.094 -0.056 0.000 1.248 138 V CA 0.816 63.109 62.300 -0.012 0.000 1.156 138 V CB -0.921 30.902 31.823 0.001 0.000 0.870 138 V HN 0.948 nan 8.190 nan 0.000 0.453 139 G N 0.916 109.677 108.800 -0.065 0.000 2.601 139 G HA2 -0.225 3.735 3.960 0.000 0.000 0.261 139 G HA3 -0.225 3.735 3.960 0.000 0.000 0.261 139 G C -0.186 174.624 174.900 -0.149 0.000 1.289 139 G CA -0.364 44.673 45.100 -0.104 0.000 0.920 139 G HN 0.331 nan 8.290 nan 0.000 0.571 140 E N 1.514 121.592 120.200 -0.203 0.000 2.408 140 E HA 0.353 4.703 4.350 0.000 0.000 0.259 140 E C -1.791 174.618 176.600 -0.319 0.000 1.110 140 E CA -1.080 55.191 56.400 -0.215 0.000 0.929 140 E CB 0.077 29.661 29.700 -0.192 0.000 0.971 140 E HN 0.284 nan 8.360 nan 0.000 0.438 141 P HA 0.047 nan 4.420 nan 0.000 0.269 141 P C -0.532 176.622 177.300 -0.244 0.000 1.215 141 P CA 0.198 63.203 63.100 -0.159 0.000 0.780 141 P CB 0.232 31.910 31.700 -0.036 0.000 0.898 142 F N 1.011 120.960 119.950 -0.002 0.000 2.410 142 F HA 0.131 4.658 4.527 0.000 0.000 0.348 142 F C 2.048 177.863 175.800 0.026 0.000 1.106 142 F CA 0.032 58.036 58.000 0.006 0.000 1.163 142 F CB 0.510 39.512 39.000 0.003 0.000 1.129 142 F HN 0.300 nan 8.300 nan 0.000 0.516 143 Q N 2.343 122.252 119.800 0.182 0.000 1.967 143 Q HA -0.142 4.198 4.340 0.000 0.000 0.210 143 Q C 0.970 177.053 176.000 0.139 0.000 1.005 143 Q CA 1.815 57.691 55.803 0.122 0.000 0.862 143 Q CB -0.454 28.336 28.738 0.087 0.000 0.939 143 Q HN 0.687 nan 8.270 nan 0.000 0.417 144 R N 0.200 120.786 120.500 0.143 0.000 2.512 144 R HA 0.532 4.872 4.340 0.000 0.000 0.291 144 R C -1.121 175.246 176.300 0.111 0.000 1.097 144 R CA -0.448 55.726 56.100 0.123 0.000 0.940 144 R CB 0.673 31.021 30.300 0.080 0.000 1.198 144 R HN 0.093 nan 8.270 nan 0.000 0.429 145 I N 2.230 122.882 120.570 0.137 0.000 2.404 145 I HA 0.447 4.617 4.170 0.000 0.000 0.293 145 I C 0.040 176.225 176.117 0.114 0.000 0.992 145 I CA -1.315 60.046 61.300 0.101 0.000 1.149 145 I CB 1.834 39.879 38.000 0.074 0.000 1.315 145 I HN 0.758 nan 8.210 nan 0.000 0.446 146 Q N 4.701 124.536 119.800 0.058 0.000 2.293 146 Q HA 0.561 4.901 4.340 0.000 0.000 0.261 146 Q C -0.628 175.401 176.000 0.049 0.000 0.960 146 Q CA -0.614 55.212 55.803 0.039 0.000 0.882 146 Q CB 2.562 31.309 28.738 0.014 0.000 1.275 146 Q HN 0.468 nan 8.270 nan 0.000 0.445 147 I N 2.911 123.514 120.570 0.055 0.000 2.452 147 I HA 0.025 4.195 4.170 0.000 0.000 0.287 147 I C 0.323 176.461 176.117 0.035 0.000 1.079 147 I CA 0.109 61.451 61.300 0.069 0.000 1.387 147 I CB 0.568 38.624 38.000 0.094 0.000 1.404 147 I HN 0.495 nan 8.210 nan 0.000 0.522 148 E N 4.326 124.540 120.200 0.024 0.000 2.390 148 E HA 0.243 4.593 4.350 0.000 0.000 0.261 148 E C 0.306 176.917 176.600 0.018 0.000 1.076 148 E CA -0.407 56.000 56.400 0.012 0.000 0.905 148 E CB 0.461 30.162 29.700 0.000 0.000 0.984 148 E HN 0.664 nan 8.360 nan 0.000 0.427 149 Q N 1.233 121.040 119.800 0.012 0.000 2.262 149 Q HA 0.258 4.598 4.340 0.000 0.000 0.298 149 Q C 1.052 177.063 176.000 0.019 0.000 1.083 149 Q CA 0.523 56.334 55.803 0.014 0.000 0.962 149 Q CB -0.465 28.279 28.738 0.008 0.000 1.104 149 Q HN 0.945 nan 8.270 nan 0.000 0.376 150 G N 1.331 110.147 108.800 0.027 0.000 2.155 150 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 150 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 150 G C 0.272 175.194 174.900 0.036 0.000 0.983 150 G CA 0.442 45.562 45.100 0.032 0.000 0.676 150 G HN 1.134 nan 8.290 nan 0.000 0.528 151 E N 1.355 121.577 120.200 0.036 0.000 2.384 151 E HA 0.452 4.802 4.350 0.000 0.000 0.266 151 E C 1.251 177.881 176.600 0.050 0.000 1.012 151 E CA 0.377 56.795 56.400 0.031 0.000 0.901 151 E CB 0.373 30.089 29.700 0.027 0.000 0.967 151 E HN 0.450 nan 8.360 nan 0.000 0.435 152 T N 1.487 116.062 114.554 0.035 0.000 2.902 152 T HA 0.286 4.636 4.350 0.000 0.000 0.280 152 T C -1.966 172.756 174.700 0.037 0.000 0.992 152 T CA -1.739 60.390 62.100 0.049 0.000 1.015 152 T CB 1.387 70.280 68.868 0.042 0.000 1.044 152 T HN 0.264 nan 8.240 nan 0.000 0.520 153 P HA -0.139 nan 4.420 nan 0.000 0.215 153 P C 1.336 178.643 177.300 0.011 0.000 1.153 153 P CA 1.259 64.370 63.100 0.019 0.000 0.853 153 P CB -0.135 31.552 31.700 -0.021 0.000 0.788 154 H N 0.587 119.609 119.070 -0.080 0.000 2.319 154 H HA -0.131 4.425 4.556 0.000 0.000 0.299 154 H C 1.730 177.031 175.328 -0.045 0.000 1.092 154 H CA 1.938 57.947 56.048 -0.065 0.000 1.302 154 H CB -0.612 29.111 29.762 -0.066 0.000 1.373 154 H HN 0.144 nan 8.280 nan 0.000 0.497 155 E N -0.447 119.602 120.200 -0.251 0.000 2.077 155 E HA -0.154 4.196 4.350 0.000 0.000 0.193 155 E C 2.288 178.768 176.600 -0.201 0.000 0.989 155 E CA 1.135 57.367 56.400 -0.280 0.000 0.800 155 E CB -0.184 29.437 29.700 -0.131 0.000 0.746 155 E HN 0.366 nan 8.360 nan 0.000 0.452 156 L N 0.933 122.082 121.223 -0.124 0.000 1.994 156 L HA -0.173 4.168 4.340 0.000 0.000 0.208 156 L C 2.083 178.856 176.870 -0.162 0.000 1.071 156 L CA 1.605 56.375 54.840 -0.116 0.000 0.745 156 L CB -0.258 41.766 42.059 -0.059 0.000 0.892 156 L HN 0.103 nan 8.230 nan 0.000 0.431 157 L N -0.644 120.496 121.223 -0.139 0.000 2.141 157 L HA -0.133 4.207 4.340 0.000 0.000 0.209 157 L C 2.676 179.486 176.870 -0.099 0.000 1.094 157 L CA 0.948 55.717 54.840 -0.117 0.000 0.763 157 L CB -1.017 41.008 42.059 -0.057 0.000 0.908 157 L HN 0.390 nan 8.230 nan 0.000 0.437 158 A N 1.412 124.144 122.820 -0.147 0.000 1.902 158 A HA -0.209 4.111 4.320 0.000 0.000 0.217 158 A C 2.407 179.932 177.584 -0.098 0.000 1.181 158 A CA 1.762 53.719 52.037 -0.132 0.000 0.623 158 A CB -0.478 18.339 19.000 -0.304 0.000 0.818 158 A HN 0.543 nan 8.150 nan 0.000 0.443 159 R N -0.288 120.132 120.500 -0.134 0.000 2.119 159 R HA 0.132 4.472 4.340 0.000 0.000 0.222 159 R C 1.719 177.943 176.300 -0.126 0.000 1.088 159 R CA 1.270 57.299 56.100 -0.120 0.000 0.984 159 R CB -0.641 29.581 30.300 -0.129 0.000 0.884 159 R HN 0.432 nan 8.270 nan 0.000 0.447 160 L N 0.993 122.106 121.223 -0.183 0.000 2.093 160 L HA 0.005 4.345 4.340 0.000 0.000 0.208 160 L C 2.844 179.750 176.870 0.060 0.000 1.085 160 L CA 1.142 55.853 54.840 -0.216 0.000 0.755 160 L CB -0.559 41.232 42.059 -0.447 0.000 0.904 160 L HN 0.340 nan 8.230 nan 0.000 0.435 161 A N 0.193 123.027 122.820 0.024 0.000 1.930 161 A HA -0.226 4.094 4.320 0.000 0.000 0.217 161 A C 2.425 180.054 177.584 0.075 0.000 1.175 161 A CA 1.701 53.779 52.037 0.068 0.000 0.627 161 A CB -0.407 18.621 19.000 0.047 0.000 0.815 161 A HN 0.309 nan 8.150 nan 0.000 0.443 162 K N -0.359 120.068 120.400 0.046 0.000 2.147 162 K HA -0.181 4.139 4.320 0.000 0.000 0.205 162 K C 2.087 178.688 176.600 0.001 0.000 1.049 162 K CA 1.562 57.873 56.287 0.041 0.000 0.936 162 K CB -0.187 32.310 32.500 -0.006 0.000 0.722 162 K HN 0.641 nan 8.250 nan 0.000 0.446 163 Q N -0.352 119.466 119.800 0.029 0.000 2.119 163 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 163 Q C 1.698 177.739 176.000 0.068 0.000 0.972 163 Q CA 0.957 56.795 55.803 0.059 0.000 0.847 163 Q CB 0.188 29.049 28.738 0.205 0.000 0.903 163 Q HN 0.141 nan 8.270 nan 0.000 0.433 164 R N -0.729 119.832 120.500 0.101 0.000 2.334 164 R HA 0.108 4.448 4.340 0.000 0.000 0.216 164 R C 0.700 177.028 176.300 0.048 0.000 0.905 164 R CA 0.647 56.779 56.100 0.053 0.000 1.064 164 R CB 0.485 30.821 30.300 0.059 0.000 1.046 164 R HN 0.360 nan 8.270 nan 0.000 0.508 165 G N 1.849 110.690 108.800 0.069 0.000 2.295 165 G HA2 -0.262 3.698 3.960 0.000 0.000 0.287 165 G HA3 -0.262 3.698 3.960 0.000 0.000 0.287 165 G C 0.224 175.166 174.900 0.070 0.000 1.055 165 G CA 0.636 45.787 45.100 0.084 0.000 0.922 165 G HN 0.270 nan 8.290 nan 0.000 0.503 166 V N -2.746 117.209 119.914 0.069 0.000 2.919 166 V HA 0.894 5.014 4.120 0.000 0.000 0.316 166 V C 0.571 176.703 176.094 0.063 0.000 1.077 166 V CA -1.728 60.607 62.300 0.058 0.000 0.977 166 V CB 2.139 33.992 31.823 0.050 0.000 1.039 166 V HN 0.314 nan 8.190 nan 0.000 0.441 167 L N 2.680 123.935 121.223 0.053 0.000 2.334 167 L HA 0.598 4.938 4.340 0.000 0.000 0.275 167 L C -0.623 176.277 176.870 0.051 0.000 1.036 167 L CA -0.568 54.304 54.840 0.054 0.000 0.807 167 L CB 1.593 43.679 42.059 0.044 0.000 1.231 167 L HN 0.509 nan 8.230 nan 0.000 0.438 168 L N 2.115 123.374 121.223 0.059 0.000 2.313 168 L HA 0.642 4.982 4.340 0.000 0.000 0.283 168 L C -0.020 176.872 176.870 0.037 0.000 1.013 168 L CA -0.047 54.826 54.840 0.055 0.000 0.816 168 L CB 1.797 43.907 42.059 0.085 0.000 1.236 168 L HN 0.633 nan 8.230 nan 0.000 0.419 169 T N 0.643 115.209 114.554 0.021 0.000 2.618 169 T HA 0.627 4.977 4.350 0.000 0.000 0.286 169 T C -0.872 173.828 174.700 -0.000 0.000 1.027 169 T CA -0.241 61.861 62.100 0.003 0.000 1.063 169 T CB 1.899 70.773 68.868 0.010 0.000 1.440 169 T HN 0.683 nan 8.240 nan 0.000 0.505 170 S N 0.712 116.410 115.700 -0.003 0.000 2.638 170 S HA 0.792 5.262 4.470 0.000 0.000 0.302 170 S C -1.104 173.505 174.600 0.016 0.000 1.096 170 S CA -0.681 57.522 58.200 0.005 0.000 0.953 170 S CB 1.630 64.825 63.200 -0.009 0.000 1.107 170 S HN 0.869 nan 8.310 nan 0.000 0.503 171 D N -0.800 119.620 120.400 0.033 0.000 2.487 171 D HA 0.337 4.977 4.640 0.000 0.000 0.262 171 D C 1.317 177.600 176.300 -0.028 0.000 1.130 171 D CA -0.132 53.889 54.000 0.034 0.000 1.038 171 D CB -0.038 40.825 40.800 0.105 0.000 1.142 171 D HN 0.593 nan 8.370 nan 0.000 0.575 172 T N -3.176 111.297 114.554 -0.135 0.000 3.113 172 T HA -0.008 4.342 4.350 0.000 0.000 0.263 172 T C 0.989 175.408 174.700 -0.469 0.000 1.143 172 T CA 0.462 62.364 62.100 -0.330 0.000 1.090 172 T CB -0.732 67.855 68.868 -0.470 0.000 0.922 172 T HN 0.353 nan 8.240 nan 0.000 0.521 173 F N 1.451 121.389 119.950 -0.020 0.000 2.660 173 F HA 0.487 5.015 4.527 0.000 0.000 0.302 173 F C 1.839 177.625 175.800 -0.023 0.000 1.103 173 F CA -0.343 57.642 58.000 -0.024 0.000 1.340 173 F CB -0.136 38.855 39.000 -0.016 0.000 1.048 173 F HN 0.309 nan 8.300 nan 0.000 0.551 174 G N 0.777 109.622 108.800 0.074 0.000 2.179 174 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 174 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 174 G C 0.015 174.958 174.900 0.072 0.000 1.010 174 G CA -0.169 44.961 45.100 0.048 0.000 0.736 174 G HN 0.319 nan 8.290 nan 0.000 0.513 175 N N -0.482 118.276 118.700 0.096 0.000 2.513 175 N HA 0.454 5.194 4.740 0.000 0.000 0.274 175 N C 0.254 175.795 175.510 0.052 0.000 1.189 175 N CA -0.576 52.521 53.050 0.078 0.000 0.975 175 N CB 1.499 40.039 38.487 0.089 0.000 1.157 175 N HN 0.279 nan 8.380 nan 0.000 0.465 176 L N 1.534 122.781 121.223 0.039 0.000 2.367 176 L HA 0.256 4.596 4.340 0.000 0.000 0.275 176 L C -0.804 176.084 176.870 0.030 0.000 1.129 176 L CA -0.151 54.703 54.840 0.024 0.000 0.839 176 L CB 0.739 42.808 42.059 0.016 0.000 1.133 176 L HN 0.198 nan 8.230 nan 0.000 0.453 177 V N 6.907 126.838 119.914 0.028 0.000 2.448 177 V HA 0.432 4.552 4.120 0.000 0.000 0.295 177 V C 0.078 176.190 176.094 0.029 0.000 1.025 177 V CA -0.495 61.824 62.300 0.031 0.000 0.859 177 V CB 1.507 33.351 31.823 0.035 0.000 0.988 177 V HN 0.592 nan 8.190 nan 0.000 0.431 178 I N 4.412 124.999 120.570 0.028 0.000 2.321 178 I HA 0.620 4.790 4.170 0.000 0.000 0.291 178 I C 0.239 176.373 176.117 0.029 0.000 0.998 178 I CA 0.251 61.569 61.300 0.030 0.000 1.227 178 I CB 1.697 39.713 38.000 0.027 0.000 1.368 178 I HN 0.713 nan 8.210 nan 0.000 0.466 179 T N 5.793 120.366 114.554 0.032 0.000 2.671 179 T HA 0.574 4.924 4.350 0.000 0.000 0.300 179 T C -1.006 173.713 174.700 0.031 0.000 1.238 179 T CA -0.613 61.505 62.100 0.029 0.000 1.020 179 T CB 1.795 70.681 68.868 0.029 0.000 1.503 179 T HN 0.562 nan 8.240 nan 0.000 0.497 180 R N -0.182 120.335 120.500 0.028 0.000 2.888 180 R HA 0.757 5.097 4.340 0.000 0.000 0.264 180 R C -0.770 175.545 176.300 0.025 0.000 1.045 180 R CA -0.910 55.207 56.100 0.028 0.000 0.962 180 R CB 1.680 31.994 30.300 0.025 0.000 1.210 180 R HN 0.776 nan 8.270 nan 0.000 0.479 181 A N 1.332 124.166 122.820 0.024 0.000 2.520 181 A HA 0.190 4.510 4.320 0.000 0.000 0.245 181 A C 0.466 178.063 177.584 0.021 0.000 1.072 181 A CA 0.215 52.264 52.037 0.021 0.000 0.761 181 A CB 0.058 19.069 19.000 0.018 0.000 1.004 181 A HN 0.701 nan 8.150 nan 0.000 0.499 182 S N 1.942 117.656 115.700 0.023 0.000 2.758 182 S HA 0.549 5.019 4.470 0.000 0.000 0.292 182 S C 0.252 174.864 174.600 0.021 0.000 1.131 182 S CA -0.522 57.692 58.200 0.022 0.000 0.997 182 S CB 1.093 64.307 63.200 0.024 0.000 1.111 182 S HN 0.596 nan 8.310 nan 0.000 0.552 183 K N 0.278 120.690 120.400 0.019 0.000 2.506 183 K HA 0.213 4.533 4.320 0.000 0.000 0.204 183 K C -0.551 176.059 176.600 0.017 0.000 1.045 183 K CA -0.142 56.155 56.287 0.017 0.000 1.074 183 K CB 0.645 33.153 32.500 0.013 0.000 0.842 183 K HN 0.561 nan 8.250 nan 0.000 0.514 184 T N 2.474 117.040 114.554 0.019 0.000 2.853 184 T HA 0.088 4.438 4.350 0.000 0.000 0.298 184 T C 0.123 174.835 174.700 0.021 0.000 0.978 184 T CA 0.276 62.387 62.100 0.018 0.000 1.152 184 T CB 0.682 69.563 68.868 0.021 0.000 0.914 184 T HN 0.032 nan 8.240 nan 0.000 0.539 185 K N 1.820 122.229 120.400 0.014 0.000 2.218 185 K HA 0.421 4.741 4.320 0.000 0.000 0.276 185 K C 1.274 177.880 176.600 0.009 0.000 1.022 185 K CA -0.520 55.776 56.287 0.014 0.000 0.946 185 K CB 0.828 33.332 32.500 0.006 0.000 1.000 185 K HN 0.624 nan 8.250 nan 0.000 0.468 186 A N 2.279 125.111 122.820 0.019 0.000 2.015 186 A HA 0.031 4.351 4.320 0.000 0.000 0.219 186 A C 1.444 178.988 177.584 -0.066 0.000 1.163 186 A CA 1.366 53.402 52.037 -0.001 0.000 0.646 186 A CB -0.659 18.380 19.000 0.064 0.000 0.806 186 A HN 1.049 nan 8.150 nan 0.000 0.448 187 G N -2.297 106.476 108.800 -0.045 0.000 2.136 187 G HA2 0.001 3.961 3.960 0.000 0.000 0.242 187 G HA3 0.001 3.961 3.960 0.000 0.000 0.242 187 G C 0.068 174.921 174.900 -0.078 0.000 0.989 187 G CA 0.544 45.609 45.100 -0.059 0.000 0.682 187 G HN 1.657 nan 8.290 nan 0.000 0.522 188 V N -0.939 118.938 119.914 -0.063 0.000 3.204 188 V HA 0.820 4.940 4.120 0.000 0.000 0.298 188 V C -0.551 175.565 176.094 0.037 0.000 1.328 188 V CA 0.253 62.526 62.300 -0.045 0.000 1.035 188 V CB 2.288 34.014 31.823 -0.162 0.000 1.095 188 V HN 0.740 nan 8.190 nan 0.000 0.442 189 S N 4.215 119.948 115.700 0.056 0.000 2.568 189 S HA 0.732 5.202 4.470 0.000 0.000 0.302 189 S C -0.900 173.744 174.600 0.074 0.000 1.082 189 S CA -0.597 57.636 58.200 0.054 0.000 1.009 189 S CB 1.678 64.889 63.200 0.018 0.000 1.069 189 S HN 0.652 nan 8.310 nan 0.000 0.500 190 L N 2.832 124.049 121.223 -0.011 0.000 2.264 190 L HA 0.533 4.873 4.340 0.000 0.000 0.287 190 L C -0.953 175.846 176.870 -0.117 0.000 1.039 190 L CA -0.113 54.663 54.840 -0.107 0.000 0.829 190 L CB 0.192 42.009 42.059 -0.402 0.000 1.211 190 L HN 0.477 nan 8.230 nan 0.000 0.427 191 I N 4.284 124.841 120.570 -0.021 0.000 2.418 191 I HA 0.205 4.375 4.170 0.000 0.000 0.287 191 I C -0.213 175.930 176.117 0.045 0.000 1.008 191 I CA -0.940 60.364 61.300 0.007 0.000 1.104 191 I CB 2.272 40.283 38.000 0.018 0.000 1.264 191 I HN 0.380 nan 8.210 nan 0.000 0.438 192 L N 7.044 128.305 121.223 0.064 0.000 2.540 192 L HA 0.312 4.652 4.340 0.000 0.000 0.276 192 L C 1.187 178.090 176.870 0.055 0.000 1.212 192 L CA 1.419 56.309 54.840 0.083 0.000 0.893 192 L CB 0.215 42.325 42.059 0.084 0.000 1.138 192 L HN 0.928 nan 8.230 nan 0.000 0.491 193 G N 2.494 111.326 108.800 0.054 0.000 2.205 193 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 193 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 193 G C 0.612 175.536 174.900 0.039 0.000 0.980 193 G CA 0.582 45.706 45.100 0.040 0.000 0.632 193 G HN 0.784 nan 8.290 nan 0.000 0.533 194 D N 0.777 121.205 120.400 0.046 0.000 2.928 194 D HA 0.068 4.708 4.640 0.000 0.000 0.265 194 D C 1.837 178.171 176.300 0.057 0.000 1.542 194 D CA 1.156 55.183 54.000 0.045 0.000 1.133 194 D CB -0.130 40.695 40.800 0.042 0.000 1.057 194 D HN 0.335 nan 8.370 nan 0.000 0.331 195 N N 0.114 118.858 118.700 0.072 0.000 2.197 195 N HA 0.081 4.821 4.740 0.000 0.000 0.228 195 N C -1.047 174.526 175.510 0.105 0.000 1.212 195 N CA -0.095 53.012 53.050 0.094 0.000 0.883 195 N CB 0.734 39.293 38.487 0.120 0.000 1.107 195 N HN 0.024 nan 8.380 nan 0.000 0.519 196 V N 1.598 121.571 119.914 0.099 0.000 2.364 196 V HA 0.212 4.332 4.120 0.000 0.000 0.272 196 V C 1.426 177.569 176.094 0.081 0.000 1.036 196 V CA -0.579 61.793 62.300 0.120 0.000 0.880 196 V CB 1.638 33.575 31.823 0.190 0.000 0.991 196 V HN 0.196 nan 8.190 nan 0.000 0.460 197 K N 3.955 124.392 120.400 0.062 0.000 2.021 197 K HA 0.299 4.619 4.320 0.000 0.000 0.205 197 K C 0.640 177.251 176.600 0.019 0.000 1.047 197 K CA 1.293 57.602 56.287 0.036 0.000 0.943 197 K CB 0.205 32.722 32.500 0.029 0.000 0.725 197 K HN 0.821 nan 8.250 nan 0.000 0.439 198 A N -0.416 122.407 122.820 0.004 0.000 2.587 198 A HA 0.756 5.076 4.320 0.000 0.000 0.293 198 A C -1.715 175.813 177.584 -0.093 0.000 1.087 198 A CA -0.496 51.520 52.037 -0.034 0.000 0.692 198 A CB 1.933 20.907 19.000 -0.042 0.000 1.291 198 A HN 0.274 nan 8.150 nan 0.000 0.407 199 A N 0.776 123.500 122.820 -0.159 0.000 2.594 199 A HA 0.948 5.268 4.320 0.000 0.000 0.295 199 A C -0.614 176.812 177.584 -0.263 0.000 1.071 199 A CA -0.400 51.428 52.037 -0.350 0.000 0.685 199 A CB 1.386 20.015 19.000 -0.618 0.000 1.285 199 A HN 1.741 nan 8.150 nan 0.000 0.405 200 R N 0.315 120.634 120.500 -0.302 0.000 2.739 200 R HA 0.850 5.190 4.340 0.000 0.000 0.271 200 R C -0.195 175.976 176.300 -0.215 0.000 1.010 200 R CA -0.371 55.611 56.100 -0.197 0.000 0.897 200 R CB 1.590 31.801 30.300 -0.148 0.000 1.236 200 R HN 1.643 nan 8.270 nan 0.000 0.466 201 G N 0.391 109.097 108.800 -0.158 0.000 2.682 201 G HA2 0.630 4.590 3.960 0.000 0.000 0.290 201 G HA3 0.630 4.590 3.960 0.000 0.000 0.290 201 G C -1.764 172.938 174.900 -0.330 0.000 1.425 201 G CA -1.087 43.849 45.100 -0.274 0.000 0.807 201 G HN 0.602 nan 8.290 nan 0.000 0.482 202 R N -0.221 119.862 120.500 -0.696 0.000 2.523 202 R HA 0.494 4.834 4.340 0.000 0.000 0.278 202 R C -2.059 173.791 176.300 -0.750 0.000 1.150 202 R CA -0.612 55.214 56.100 -0.457 0.000 0.987 202 R CB 1.005 31.151 30.300 -0.257 0.000 1.232 202 R HN 0.340 nan 8.270 nan 0.000 0.424 203 F N 2.122 122.067 119.950 -0.008 0.000 2.499 203 F HA 0.487 5.014 4.527 0.000 0.000 0.333 203 F C 0.158 175.975 175.800 0.028 0.000 1.138 203 F CA -0.710 57.302 58.000 0.020 0.000 0.945 203 F CB 2.363 41.374 39.000 0.017 0.000 1.181 203 F HN 0.320 nan 8.300 nan 0.000 0.435 204 S N 1.975 117.792 115.700 0.195 0.000 2.542 204 S HA 0.478 4.948 4.470 0.000 0.000 0.293 204 S C -0.881 173.918 174.600 0.332 0.000 1.089 204 S CA -0.394 57.903 58.200 0.160 0.000 0.961 204 S CB 0.893 64.131 63.200 0.063 0.000 1.062 204 S HN 0.624 nan 8.310 nan 0.000 0.483 205 W N 3.176 124.444 121.300 -0.053 0.000 3.132 205 W HA 0.371 5.031 4.660 0.000 0.000 0.364 205 W C 1.964 178.368 176.519 -0.192 0.000 1.129 205 W CA -0.805 56.471 57.345 -0.115 0.000 1.815 205 W CB -0.467 28.929 29.460 -0.107 0.000 1.099 205 W HN 0.808 nan 8.180 nan 0.000 0.605 206 R N 0.983 121.514 120.500 0.053 0.000 2.103 206 R HA -0.200 4.140 4.340 0.000 0.000 0.242 206 R C 0.931 177.141 176.300 -0.150 0.000 1.142 206 R CA 1.955 58.036 56.100 -0.032 0.000 0.960 206 R CB -0.095 30.205 30.300 0.000 0.000 0.858 206 R HN 0.185 nan 8.270 nan 0.000 0.439 207 Q N -0.095 119.617 119.800 -0.147 0.000 2.165 207 Q HA 0.217 4.557 4.340 0.000 0.000 0.245 207 Q C -0.793 175.037 176.000 -0.282 0.000 0.841 207 Q CA -0.403 55.318 55.803 -0.136 0.000 1.078 207 Q CB 1.175 29.945 28.738 0.054 0.000 1.169 207 Q HN 0.073 nan 8.270 nan 0.000 0.475 208 R N 0.326 120.477 120.500 -0.582 0.000 2.604 208 R HA 0.575 4.915 4.340 0.000 0.000 0.287 208 R C -0.832 174.833 176.300 -1.060 0.000 0.970 208 R CA -0.278 55.493 56.100 -0.548 0.000 0.946 208 R CB 1.040 31.042 30.300 -0.497 0.000 1.127 208 R HN -0.027 nan 8.270 nan 0.000 0.473 209 F N -1.032 118.750 119.950 -0.280 0.000 2.601 209 F HA 0.145 4.673 4.527 0.000 0.000 0.309 209 F C 1.466 177.045 175.800 -0.368 0.000 1.089 209 F CA -0.743 56.989 58.000 -0.447 0.000 0.940 209 F CB 2.016 40.533 39.000 -0.805 0.000 1.273 209 F HN 0.529 nan 8.300 nan 0.000 0.450 210 S N 0.250 115.848 115.700 -0.170 0.000 2.428 210 S HA -0.004 4.466 4.470 0.000 0.000 0.230 210 S C 0.353 174.920 174.600 -0.055 0.000 1.014 210 S CA 0.616 58.743 58.200 -0.121 0.000 0.957 210 S CB 0.017 63.154 63.200 -0.105 0.000 0.784 210 S HN 0.613 nan 8.310 nan 0.000 0.499 211 K N -0.237 120.078 120.400 -0.142 0.000 2.565 211 K HA 0.450 4.770 4.320 0.000 0.000 0.251 211 K C -2.198 174.253 176.600 -0.248 0.000 0.956 211 K CA -0.672 55.570 56.287 -0.075 0.000 0.809 211 K CB 1.060 33.526 32.500 -0.056 0.000 1.267 211 K HN 0.104 nan 8.250 nan 0.000 0.438 212 F N 2.003 121.932 119.950 -0.035 0.000 2.388 212 F HA 0.317 4.844 4.527 0.000 0.000 0.358 212 F C 0.227 176.004 175.800 -0.039 0.000 1.122 212 F CA -0.375 57.593 58.000 -0.054 0.000 1.056 212 F CB 2.182 41.169 39.000 -0.023 0.000 1.155 212 F HN 0.244 nan 8.300 nan 0.000 0.461 213 T N 5.391 119.978 114.554 0.056 0.000 2.756 213 T HA 0.494 4.844 4.350 0.000 0.000 0.290 213 T C -0.199 174.529 174.700 0.047 0.000 0.985 213 T CA -0.430 61.694 62.100 0.041 0.000 0.955 213 T CB 0.590 69.455 68.868 -0.004 0.000 0.930 213 T HN 0.175 nan 8.240 nan 0.000 0.451 214 I N 4.249 124.853 120.570 0.057 0.000 2.328 214 I HA 0.373 4.543 4.170 0.000 0.000 0.287 214 I C 0.326 176.458 176.117 0.025 0.000 1.012 214 I CA -0.660 60.668 61.300 0.046 0.000 1.195 214 I CB 1.047 39.081 38.000 0.056 0.000 1.350 214 I HN 0.448 nan 8.210 nan 0.000 0.464 215 K N 4.516 124.924 120.400 0.014 0.000 2.164 215 K HA 0.746 5.066 4.320 0.000 0.000 0.258 215 K C -0.136 176.465 176.600 0.003 0.000 0.951 215 K CA -0.584 55.707 56.287 0.007 0.000 0.844 215 K CB 2.487 34.988 32.500 0.002 0.000 1.099 215 K HN 0.650 nan 8.250 nan 0.000 0.435 216 A N 1.843 124.663 122.820 0.001 0.000 3.214 216 A HA 0.539 4.859 4.320 0.000 0.000 0.304 216 A C -0.371 177.212 177.584 -0.001 0.000 0.969 216 A CA -0.404 51.632 52.037 -0.002 0.000 0.986 216 A CB 0.223 19.221 19.000 -0.004 0.000 1.073 216 A HN 0.699 nan 8.150 nan 0.000 0.487 235 I N 2.329 122.902 120.570 0.004 0.000 2.396 235 I HA 0.478 4.648 4.170 0.000 0.000 0.289 235 I C 0.420 176.541 176.117 0.007 0.000 1.056 235 I CA -0.042 61.261 61.300 0.005 0.000 1.365 235 I CB 1.384 39.386 38.000 0.003 0.000 1.407 235 I HN 0.455 nan 8.210 nan 0.000 0.509 236 K N 5.797 126.203 120.400 0.010 0.000 2.527 236 K HA 0.892 5.212 4.320 0.000 0.000 0.260 236 K C -2.056 174.555 176.600 0.019 0.000 0.937 236 K CA -0.737 55.558 56.287 0.014 0.000 0.826 236 K CB 2.344 34.852 32.500 0.013 0.000 1.359 236 K HN 0.616 nan 8.250 nan 0.000 0.434 237 A N 2.829 125.664 122.820 0.025 0.000 2.459 237 A HA 0.443 4.763 4.320 0.000 0.000 0.296 237 A C -1.828 175.783 177.584 0.045 0.000 1.039 237 A CA -0.829 51.227 52.037 0.032 0.000 0.698 237 A CB 1.428 20.447 19.000 0.031 0.000 1.261 237 A HN 0.722 nan 8.150 nan 0.000 0.405 238 D N 1.611 122.039 120.400 0.046 0.000 2.274 238 D HA 0.467 5.107 4.640 0.000 0.000 0.239 238 D C -0.674 175.669 176.300 0.073 0.000 1.104 238 D CA 0.128 54.164 54.000 0.059 0.000 0.840 238 D CB 1.859 42.687 40.800 0.047 0.000 1.100 238 D HN 0.156 nan 8.370 nan 0.000 0.477 239 V N 3.094 123.075 119.914 0.112 0.000 2.350 239 V HA 0.242 4.362 4.120 0.000 0.000 0.285 239 V C 0.480 176.675 176.094 0.169 0.000 1.014 239 V CA -0.577 61.793 62.300 0.116 0.000 0.831 239 V CB 1.665 33.545 31.823 0.094 0.000 1.000 239 V HN 0.469 nan 8.190 nan 0.000 0.433 240 T N 3.349 117.971 114.554 0.112 0.000 2.910 240 T HA 0.206 4.556 4.350 0.000 0.000 0.293 240 T C -0.223 174.546 174.700 0.116 0.000 1.015 240 T CA -0.069 62.095 62.100 0.107 0.000 1.094 240 T CB 0.907 69.812 68.868 0.063 0.000 0.968 240 T HN 0.705 nan 8.240 nan 0.000 0.521 241 D N 1.171 121.642 120.400 0.119 0.000 2.460 241 D HA 0.200 4.840 4.640 0.000 0.000 0.232 241 D C 1.184 177.485 176.300 0.002 0.000 1.079 241 D CA -0.551 53.492 54.000 0.073 0.000 0.864 241 D CB 0.833 41.715 40.800 0.135 0.000 1.048 241 D HN 0.450 nan 8.370 nan 0.000 0.523 242 S N 2.508 118.211 115.700 0.006 0.000 2.507 242 S HA -0.095 4.375 4.470 0.000 0.000 0.235 242 S C 1.314 175.911 174.600 -0.006 0.000 0.988 242 S CA 0.432 58.635 58.200 0.004 0.000 0.944 242 S CB -0.071 63.139 63.200 0.018 0.000 0.762 242 S HN 0.537 nan 8.310 nan 0.000 0.526 243 E N 0.548 120.729 120.200 -0.030 0.000 2.204 243 E HA 0.012 4.362 4.350 0.000 0.000 0.194 243 E C -0.136 176.398 176.600 -0.110 0.000 0.989 243 E CA 0.509 56.895 56.400 -0.024 0.000 0.824 243 E CB -0.030 29.653 29.700 -0.028 0.000 0.756 243 E HN 0.493 nan 8.360 nan 0.000 0.477 244 I N 1.292 121.681 120.570 -0.302 0.000 2.282 244 I HA 0.101 4.271 4.170 0.000 0.000 0.290 244 I C 1.125 177.099 176.117 -0.238 0.000 1.090 244 I CA 0.047 60.942 61.300 -0.675 0.000 1.231 244 I CB 0.496 38.044 38.000 -0.753 0.000 1.434 244 I HN -0.107 nan 8.210 nan 0.000 0.487 245 G N 6.072 114.900 108.800 0.047 0.000 3.314 245 G HA2 0.052 4.012 3.960 0.000 0.000 0.238 245 G HA3 0.052 4.012 3.960 0.000 0.000 0.238 245 G C 0.743 175.748 174.900 0.175 0.000 1.184 245 G CA -0.264 44.924 45.100 0.146 0.000 0.806 245 G HN 0.449 nan 8.290 nan 0.000 0.536 246 R N -0.418 120.191 120.500 0.181 0.000 2.711 246 R HA 0.371 4.711 4.340 0.000 0.000 0.284 246 R C -1.064 175.319 176.300 0.138 0.000 0.968 246 R CA -1.042 55.171 56.100 0.187 0.000 0.924 246 R CB 1.179 31.631 30.300 0.254 0.000 1.162 246 R HN 0.106 nan 8.270 nan 0.000 0.465 247 Y N 3.809 124.134 120.300 0.042 0.000 2.713 247 Y HA 0.028 4.578 4.550 0.000 0.000 0.341 247 Y C -0.572 175.346 175.900 0.031 0.000 1.167 247 Y CA 0.807 58.922 58.100 0.025 0.000 1.503 247 Y CB 0.292 38.767 38.460 0.024 0.000 1.199 247 Y HN 0.438 nan 8.280 nan 0.000 0.525 248 R N 7.745 128.022 120.500 -0.371 0.000 2.818 248 R HA 0.220 4.560 4.340 0.000 0.000 0.258 248 R C -2.934 173.200 176.300 -0.277 0.000 1.797 248 R CA -1.699 54.240 56.100 -0.268 0.000 1.532 248 R CB 0.983 31.214 30.300 -0.115 0.000 1.413 248 R HN 0.450 nan 8.270 nan 0.000 0.622 249 P HA 0.153 nan 4.420 nan 0.000 0.279 249 P C -0.946 176.094 177.300 -0.433 0.000 1.239 249 P CA -0.554 62.286 63.100 -0.432 0.000 0.789 249 P CB 1.470 32.910 31.700 -0.433 0.000 0.933 250 L N 4.176 125.037 121.223 -0.603 0.000 2.381 250 L HA 0.498 4.838 4.340 0.000 0.000 0.274 250 L C -0.729 175.905 176.870 -0.394 0.000 0.988 250 L CA -0.687 53.720 54.840 -0.721 0.000 0.824 250 L CB 1.133 42.379 42.059 -1.356 0.000 1.263 250 L HN 0.245 nan 8.230 nan 0.000 0.410 251 I N 6.188 126.604 120.570 -0.257 0.000 2.339 251 I HA 0.431 4.601 4.170 0.000 0.000 0.290 251 I C -0.588 175.471 176.117 -0.096 0.000 0.994 251 I CA -0.334 60.888 61.300 -0.130 0.000 1.191 251 I CB 1.446 39.392 38.000 -0.089 0.000 1.343 251 I HN 0.469 nan 8.210 nan 0.000 0.458 252 I N 6.868 127.415 120.570 -0.038 0.000 2.436 252 I HA 0.457 4.628 4.170 0.000 0.000 0.289 252 I C 0.161 176.279 176.117 0.002 0.000 1.010 252 I CA -0.740 60.555 61.300 -0.008 0.000 1.098 252 I CB 1.894 39.917 38.000 0.039 0.000 1.266 252 I HN 0.381 nan 8.210 nan 0.000 0.434 253 V N 6.296 126.207 119.914 -0.004 0.000 2.461 253 V HA 0.425 4.545 4.120 0.000 0.000 0.275 253 V C -0.116 175.977 176.094 -0.001 0.000 1.047 253 V CA -0.194 62.104 62.300 -0.003 0.000 0.955 253 V CB 1.095 32.914 31.823 -0.007 0.000 0.988 253 V HN 0.822 nan 8.190 nan 0.000 0.471 254 N N 4.118 122.815 118.700 -0.004 0.000 2.664 254 N HA 0.384 5.124 4.740 0.000 0.000 0.257 254 N C 0.682 176.181 175.510 -0.017 0.000 1.108 254 N CA 0.562 53.604 53.050 -0.014 0.000 0.822 254 N CB 1.854 40.329 38.487 -0.019 0.000 1.199 254 N HN 0.811 nan 8.380 nan 0.000 0.529 255 E N 1.880 122.070 120.200 -0.017 0.000 2.401 255 E HA -0.152 4.198 4.350 0.000 0.000 0.199 255 E C 1.128 177.717 176.600 -0.019 0.000 1.023 255 E CA 1.034 57.425 56.400 -0.015 0.000 0.859 255 E CB -0.353 29.339 29.700 -0.013 0.000 0.780 255 E HN 0.742 nan 8.360 nan 0.000 0.523 256 E N -0.875 119.308 120.200 -0.028 0.000 2.158 256 E HA 0.121 4.471 4.350 0.000 0.000 0.191 256 E C 1.386 177.968 176.600 -0.030 0.000 0.982 256 E CA 0.544 56.924 56.400 -0.033 0.000 0.823 256 E CB -0.140 29.530 29.700 -0.050 0.000 0.766 256 E HN 0.614 nan 8.360 nan 0.000 0.468 257 V N 2.338 122.234 119.914 -0.030 0.000 2.540 257 V HA -0.022 4.098 4.120 0.000 0.000 0.297 257 V C 1.241 177.326 176.094 -0.014 0.000 1.024 257 V CA 1.462 63.748 62.300 -0.023 0.000 1.105 257 V CB 0.337 32.149 31.823 -0.019 0.000 0.938 257 V HN 0.200 nan 8.190 nan 0.000 0.482 258 T N 0.188 114.734 114.554 -0.012 0.000 2.975 258 T HA 0.253 4.603 4.350 0.000 0.000 0.257 258 T C 0.624 175.321 174.700 -0.005 0.000 1.003 258 T CA 0.675 62.771 62.100 -0.007 0.000 0.932 258 T CB -0.070 68.794 68.868 -0.007 0.000 1.087 258 T HN 0.850 nan 8.240 nan 0.000 0.512 259 T N 0.762 115.313 114.554 -0.005 0.000 2.952 259 T HA 0.769 5.119 4.350 0.000 0.000 0.286 259 T C 1.513 176.213 174.700 0.000 0.000 1.024 259 T CA -0.353 61.746 62.100 -0.003 0.000 1.029 259 T CB 1.666 70.531 68.868 -0.004 0.000 1.094 259 T HN 0.096 nan 8.240 nan 0.000 0.515 260 A N 0.476 123.298 122.820 0.003 0.000 1.968 260 A HA 0.196 4.516 4.320 0.000 0.000 0.217 260 A C 2.393 179.981 177.584 0.008 0.000 1.169 260 A CA 1.531 53.572 52.037 0.007 0.000 0.638 260 A CB -1.368 17.637 19.000 0.008 0.000 0.812 260 A HN 0.993 nan 8.150 nan 0.000 0.446 261 E N -0.654 119.549 120.200 0.005 0.000 2.107 261 E HA 0.037 4.387 4.350 0.000 0.000 0.191 261 E C 2.224 178.826 176.600 0.003 0.000 0.982 261 E CA 1.422 57.825 56.400 0.005 0.000 0.809 261 E CB -1.467 28.235 29.700 0.002 0.000 0.756 261 E HN 0.652 nan 8.360 nan 0.000 0.459 262 G N 0.317 109.115 108.800 -0.002 0.000 2.408 262 G HA2 0.076 4.036 3.960 0.000 0.000 0.217 262 G HA3 0.076 4.036 3.960 0.000 0.000 0.217 262 G C 2.000 176.895 174.900 -0.007 0.000 1.150 262 G CA 1.600 46.695 45.100 -0.010 0.000 0.776 262 G HN 0.841 nan 8.290 nan 0.000 0.542 263 A N 1.128 123.949 122.820 0.001 0.000 1.930 263 A HA 0.336 4.656 4.320 0.000 0.000 0.217 263 A C 2.775 180.373 177.584 0.024 0.000 1.175 263 A CA 2.059 54.102 52.037 0.011 0.000 0.627 263 A CB -0.658 18.350 19.000 0.013 0.000 0.815 263 A HN 0.687 nan 8.150 nan 0.000 0.443 264 A N -0.346 122.488 122.820 0.022 0.000 1.930 264 A HA -0.099 4.221 4.320 0.000 0.000 0.217 264 A C 2.063 179.665 177.584 0.031 0.000 1.175 264 A CA 2.200 54.254 52.037 0.028 0.000 0.627 264 A CB -0.366 18.648 19.000 0.023 0.000 0.815 264 A HN 0.402 nan 8.150 nan 0.000 0.443 265 K N 0.070 120.484 120.400 0.024 0.000 2.026 265 K HA -0.115 4.205 4.320 0.000 0.000 0.208 265 K C 2.156 178.790 176.600 0.057 0.000 1.048 265 K CA 1.891 58.197 56.287 0.031 0.000 0.929 265 K CB -0.318 32.188 32.500 0.009 0.000 0.713 265 K HN 0.396 nan 8.250 nan 0.000 0.439 266 R N -0.753 119.767 120.500 0.034 0.000 2.189 266 R HA -0.028 4.313 4.340 0.000 0.000 0.223 266 R C 2.082 178.468 176.300 0.143 0.000 1.092 266 R CA 1.459 57.596 56.100 0.062 0.000 0.989 266 R CB -0.523 29.763 30.300 -0.024 0.000 0.876 266 R HN 0.370 nan 8.270 nan 0.000 0.457 267 G N 0.053 108.903 108.800 0.083 0.000 2.404 267 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 267 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 267 G C 1.151 176.020 174.900 -0.052 0.000 1.174 267 G CA 0.499 45.630 45.100 0.052 0.000 0.780 267 G HN 0.381 nan 8.290 nan 0.000 0.537 268 Q N -1.042 118.753 119.800 -0.008 0.000 2.050 268 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 268 Q C 2.172 178.133 176.000 -0.065 0.000 0.980 268 Q CA 1.472 57.244 55.803 -0.050 0.000 0.840 268 Q CB -0.306 28.434 28.738 0.004 0.000 0.898 268 Q HN 0.671 nan 8.270 nan 0.000 0.424 269 W N 1.841 123.060 121.300 -0.136 0.000 2.335 269 W HA -0.264 4.396 4.660 0.000 0.000 0.311 269 W C 2.026 178.441 176.519 -0.173 0.000 1.213 269 W CA 1.874 59.148 57.345 -0.119 0.000 1.274 269 W CB -0.022 29.394 29.460 -0.073 0.000 1.148 269 W HN 0.084 nan 8.180 nan 0.000 0.498 270 E N 0.263 120.467 120.200 0.006 0.000 2.038 270 E HA -0.266 4.084 4.350 0.000 0.000 0.195 270 E C 2.289 178.466 176.600 -0.704 0.000 1.000 270 E CA 2.096 58.345 56.400 -0.252 0.000 0.803 270 E CB -0.613 29.048 29.700 -0.065 0.000 0.750 270 E HN 0.277 nan 8.360 nan 0.000 0.448 271 R N -0.087 119.802 120.500 -1.017 0.000 2.083 271 R HA -0.240 4.100 4.340 0.000 0.000 0.237 271 R C 2.286 178.302 176.300 -0.475 0.000 1.137 271 R CA 1.962 57.447 56.100 -1.026 0.000 0.951 271 R CB -0.227 29.650 30.300 -0.705 0.000 0.851 271 R HN 0.104 nan 8.270 nan 0.000 0.434 272 Q N 0.579 120.141 119.800 -0.398 0.000 2.084 272 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 272 Q C 2.058 177.849 176.000 -0.347 0.000 0.978 272 Q CA 1.776 57.396 55.803 -0.305 0.000 0.844 272 Q CB -0.204 28.371 28.738 -0.270 0.000 0.898 272 Q HN 0.262 nan 8.270 nan 0.000 0.426 273 R N -0.478 119.702 120.500 -0.533 0.000 2.091 273 R HA -0.149 4.191 4.340 0.000 0.000 0.238 273 R C 2.296 178.438 176.300 -0.264 0.000 1.136 273 R CA 1.692 57.485 56.100 -0.512 0.000 0.959 273 R CB -0.283 29.518 30.300 -0.832 0.000 0.856 273 R HN 0.468 nan 8.270 nan 0.000 0.437 274 S N 0.007 115.590 115.700 -0.195 0.000 2.383 274 S HA -0.101 4.369 4.470 0.000 0.000 0.227 274 S C 2.033 176.610 174.600 -0.038 0.000 1.026 274 S CA 0.958 59.141 58.200 -0.028 0.000 0.981 274 S CB -0.379 62.918 63.200 0.163 0.000 0.818 274 S HN 0.321 nan 8.310 nan 0.000 0.472 275 I N 2.258 122.782 120.570 -0.076 0.000 2.179 275 I HA -0.059 4.111 4.170 0.000 0.000 0.242 275 I C 2.917 179.010 176.117 -0.039 0.000 1.088 275 I CA 1.313 62.585 61.300 -0.046 0.000 1.357 275 I CB -0.952 37.014 38.000 -0.057 0.000 1.051 275 I HN 0.504 nan 8.210 nan 0.000 0.409 276 G N 0.294 109.047 108.800 -0.077 0.000 2.471 276 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 276 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 276 G C 1.712 176.575 174.900 -0.060 0.000 1.125 276 G CA 0.390 45.449 45.100 -0.069 0.000 0.775 276 G HN 0.314 nan 8.290 nan 0.000 0.548 277 K N 0.128 120.493 120.400 -0.059 0.000 2.361 277 K HA 0.141 4.461 4.320 0.000 0.000 0.196 277 K C 2.074 178.655 176.600 -0.032 0.000 1.039 277 K CA 0.396 56.657 56.287 -0.044 0.000 1.001 277 K CB 0.322 32.801 32.500 -0.034 0.000 0.795 277 K HN 0.190 nan 8.250 nan 0.000 0.495 278 S N 0.373 116.062 115.700 -0.018 0.000 2.511 278 S HA 0.147 4.617 4.470 0.000 0.000 0.214 278 S C 0.277 174.872 174.600 -0.008 0.000 0.997 278 S CA -0.109 58.094 58.200 0.004 0.000 0.908 278 S CB 0.196 63.419 63.200 0.039 0.000 0.803 278 S HN 0.231 nan 8.310 nan 0.000 0.504 282 E N 1.602 121.679 120.200 -0.206 0.000 2.246 282 E HA 0.619 4.969 4.350 0.000 0.000 0.266 282 E C -1.945 174.448 176.600 -0.345 0.000 0.880 282 E CA -0.395 55.899 56.400 -0.177 0.000 0.762 282 E CB 1.313 30.909 29.700 -0.173 0.000 1.180 282 E HN 0.581 nan 8.360 nan 0.000 0.416 283 Y N 1.439 121.655 120.300 -0.140 0.000 2.364 283 Y HA 0.305 4.855 4.550 0.000 0.000 0.340 283 Y C 0.080 175.869 175.900 -0.185 0.000 0.975 283 Y CA -0.522 57.492 58.100 -0.143 0.000 1.089 283 Y CB 2.374 40.740 38.460 -0.157 0.000 1.192 283 Y HN 0.288 nan 8.280 nan 0.000 0.454 284 T N 4.496 119.030 114.554 -0.033 0.000 2.767 284 T HA 0.573 4.923 4.350 0.000 0.000 0.284 284 T C -0.505 174.185 174.700 -0.017 0.000 0.973 284 T CA -0.655 61.413 62.100 -0.054 0.000 0.996 284 T CB 0.410 69.251 68.868 -0.045 0.000 0.927 284 T HN 0.498 nan 8.240 nan 0.000 0.456 285 V N 0.945 120.835 119.914 -0.039 0.000 3.001 285 V HA 0.722 4.842 4.120 0.000 0.000 0.314 285 V C 0.089 176.238 176.094 0.091 0.000 1.099 285 V CA -0.975 61.347 62.300 0.037 0.000 0.989 285 V CB 1.731 33.587 31.823 0.056 0.000 1.040 285 V HN 0.718 nan 8.190 nan 0.000 0.434 286 T N 3.047 117.668 114.554 0.112 0.000 2.870 286 T HA 0.583 4.933 4.350 0.000 0.000 0.300 286 T C 0.489 175.278 174.700 0.148 0.000 0.989 286 T CA 1.289 63.448 62.100 0.098 0.000 1.139 286 T CB 0.119 69.028 68.868 0.068 0.000 0.920 286 T HN 2.130 nan 8.240 nan 0.000 0.537 287 G N 2.568 111.426 108.800 0.097 0.000 2.787 287 G HA2 -0.168 3.792 3.960 0.000 0.000 0.685 287 G HA3 -0.168 3.792 3.960 0.000 0.000 0.685 287 G C 0.124 175.256 174.900 0.386 0.000 1.437 287 G CA -0.600 44.547 45.100 0.078 0.000 0.872 287 G HN 0.710 nan 8.290 nan 0.000 0.566 288 W N 0.544 122.019 121.300 0.291 0.000 2.942 288 W HA 0.223 4.883 4.660 0.000 0.000 0.263 288 W C 1.676 178.470 176.519 0.457 0.000 1.296 288 W CA 0.041 57.664 57.345 0.465 0.000 1.504 288 W CB -0.114 29.538 29.460 0.321 0.000 1.096 288 W HN 0.464 nan 8.180 nan 0.000 0.639 289 R N 0.429 121.187 120.500 0.430 0.000 2.604 289 R HA 0.440 4.780 4.340 0.000 0.000 0.287 289 R C -0.348 175.949 176.300 -0.006 0.000 0.970 289 R CA -0.960 55.242 56.100 0.170 0.000 0.946 289 R CB 1.835 32.195 30.300 0.100 0.000 1.127 289 R HN -0.243 nan 8.270 nan 0.000 0.473 290 I N 4.419 124.816 120.570 -0.288 0.000 2.436 290 I HA 0.058 4.228 4.170 0.000 0.000 0.289 290 I C -1.470 174.545 176.117 -0.169 0.000 1.083 290 I CA -1.779 59.275 61.300 -0.409 0.000 1.372 290 I CB 1.087 38.689 38.000 -0.663 0.000 1.408 290 I HN 0.332 nan 8.210 nan 0.000 0.516 291 P HA -0.216 nan 4.420 nan 0.000 0.216 291 P C 1.249 178.517 177.300 -0.053 0.000 1.153 291 P CA 1.269 64.346 63.100 -0.038 0.000 0.858 291 P CB 0.176 31.875 31.700 -0.003 0.000 0.789 292 Q N -1.105 118.651 119.800 -0.073 0.000 2.135 292 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 292 Q C 2.009 177.967 176.000 -0.069 0.000 0.981 292 Q CA 2.501 58.265 55.803 -0.066 0.000 0.856 292 Q CB -1.351 27.341 28.738 -0.076 0.000 0.902 292 Q HN 0.420 nan 8.270 nan 0.000 0.425 293 T N -6.407 108.089 114.554 -0.097 0.000 2.969 293 T HA 0.373 4.724 4.350 0.000 0.000 0.250 293 T C 1.485 176.145 174.700 -0.066 0.000 1.021 293 T CA 0.395 62.445 62.100 -0.083 0.000 1.003 293 T CB 0.556 69.359 68.868 -0.107 0.000 1.040 293 T HN 0.347 nan 8.240 nan 0.000 0.492 294 G N 2.041 110.800 108.800 -0.069 0.000 2.168 294 G HA2 -0.231 3.729 3.960 0.000 0.000 0.263 294 G HA3 -0.231 3.729 3.960 0.000 0.000 0.263 294 G C 0.027 174.903 174.900 -0.039 0.000 0.977 294 G CA 0.352 45.426 45.100 -0.042 0.000 0.659 294 G HN 0.647 nan 8.290 nan 0.000 0.533 295 K N -0.033 120.325 120.400 -0.070 0.000 2.098 295 K HA 0.581 4.901 4.320 0.000 0.000 0.258 295 K C 0.857 177.425 176.600 -0.054 0.000 0.973 295 K CA -0.874 55.381 56.287 -0.054 0.000 0.898 295 K CB 1.481 33.946 32.500 -0.057 0.000 1.057 295 K HN 0.202 nan 8.250 nan 0.000 0.447 296 L N 1.633 122.863 121.223 0.013 0.000 2.490 296 L HA 0.043 4.383 4.340 0.000 0.000 0.274 296 L C 0.110 177.086 176.870 0.178 0.000 1.201 296 L CA -0.405 54.510 54.840 0.125 0.000 0.869 296 L CB -0.022 42.053 42.059 0.027 0.000 1.123 296 L HN 0.428 nan 8.230 nan 0.000 0.484 297 W N 3.334 124.800 121.300 0.276 0.000 2.560 297 W HA -0.125 4.535 4.660 0.000 0.000 0.335 297 W C 0.700 177.342 176.519 0.205 0.000 1.147 297 W CA 0.399 57.863 57.345 0.198 0.000 1.277 297 W CB -0.165 29.372 29.460 0.130 0.000 1.152 297 W HN 0.445 nan 8.180 nan 0.000 0.561 298 N N 3.685 122.584 118.700 0.332 0.000 2.269 298 N HA 0.423 5.163 4.740 0.000 0.000 0.304 298 N C -0.599 175.014 175.510 0.172 0.000 1.072 298 N CA -0.949 52.229 53.050 0.213 0.000 0.802 298 N CB 0.924 39.485 38.487 0.122 0.000 1.348 298 N HN 0.361 nan 8.380 nan 0.000 0.484 299 I N 0.136 120.780 120.570 0.122 0.000 2.882 299 I HA 0.322 4.492 4.170 0.000 0.000 0.286 299 I C 0.632 176.789 176.117 0.066 0.000 1.139 299 I CA -0.436 60.910 61.300 0.077 0.000 1.379 299 I CB 0.313 38.342 38.000 0.048 0.000 1.410 299 I HN 0.663 nan 8.210 nan 0.000 0.594 300 N N 1.350 120.081 118.700 0.051 0.000 2.754 300 N HA -0.172 4.568 4.740 0.000 0.000 0.248 300 N C -0.542 174.998 175.510 0.050 0.000 1.093 300 N CA 1.221 54.297 53.050 0.044 0.000 0.699 300 N CB -1.245 37.264 38.487 0.038 0.000 1.016 300 N HN 1.161 nan 8.380 nan 0.000 0.552 301 T N -2.331 112.262 114.554 0.065 0.000 2.908 301 T HA 0.671 5.021 4.350 0.000 0.000 0.290 301 T C 0.389 175.128 174.700 0.065 0.000 1.034 301 T CA -1.027 61.112 62.100 0.065 0.000 1.010 301 T CB 1.776 70.691 68.868 0.078 0.000 1.068 301 T HN 0.156 nan 8.240 nan 0.000 0.481 302 L N 2.119 123.373 121.223 0.051 0.000 2.305 302 L HA 0.640 4.980 4.340 0.000 0.000 0.281 302 L C -0.272 176.631 176.870 0.055 0.000 1.085 302 L CA -0.972 53.894 54.840 0.045 0.000 0.813 302 L CB 1.485 43.562 42.059 0.030 0.000 1.157 302 L HN 0.522 nan 8.230 nan 0.000 0.436 303 V N 6.281 126.228 119.914 0.055 0.000 2.443 303 V HA 0.470 4.590 4.120 0.000 0.000 0.293 303 V C -2.287 173.816 176.094 0.016 0.000 1.021 303 V CA -2.014 60.324 62.300 0.062 0.000 0.848 303 V CB 2.378 34.272 31.823 0.118 0.000 0.998 303 V HN 0.515 nan 8.190 nan 0.000 0.424 304 P HA 0.232 nan 4.420 nan 0.000 0.268 304 P C -1.079 176.194 177.300 -0.044 0.000 1.204 304 P CA 0.162 63.257 63.100 -0.009 0.000 0.768 304 P CB 0.841 32.540 31.700 -0.001 0.000 0.842 305 V N 5.322 125.201 119.914 -0.058 0.000 2.487 305 V HA 0.442 4.562 4.120 0.000 0.000 0.298 305 V C 0.121 176.188 176.094 -0.045 0.000 1.028 305 V CA -0.411 61.823 62.300 -0.110 0.000 0.860 305 V CB 1.544 33.278 31.823 -0.149 0.000 0.991 305 V HN 0.357 nan 8.190 nan 0.000 0.427 306 I N 3.940 124.489 120.570 -0.036 0.000 2.439 306 I HA 0.567 4.737 4.170 0.000 0.000 0.283 306 I C -1.172 174.963 176.117 0.029 0.000 1.023 306 I CA -0.137 61.164 61.300 0.002 0.000 1.100 306 I CB 1.783 39.785 38.000 0.002 0.000 1.238 306 I HN 0.508 nan 8.210 nan 0.000 0.445 307 D N 5.626 126.056 120.400 0.051 0.000 2.318 307 D HA 0.053 4.693 4.640 0.000 0.000 0.233 307 D C 0.675 177.007 176.300 0.053 0.000 1.348 307 D CA -0.317 53.736 54.000 0.088 0.000 0.983 307 D CB 1.260 42.175 40.800 0.192 0.000 1.416 307 D HN 0.747 nan 8.370 nan 0.000 0.558 308 E N 2.787 123.006 120.200 0.032 0.000 2.274 308 E HA 0.002 4.352 4.350 0.000 0.000 0.194 308 E C 0.836 177.438 176.600 0.003 0.000 0.996 308 E CA 0.267 56.672 56.400 0.009 0.000 0.840 308 E CB 0.481 30.183 29.700 0.005 0.000 0.772 308 E HN 0.431 nan 8.360 nan 0.000 0.491 312 L N 0.686 121.901 121.223 -0.015 0.000 2.346 312 L HA 0.729 5.069 4.340 0.000 0.000 0.276 312 L C -0.786 176.094 176.870 0.017 0.000 1.006 312 L CA -0.790 54.062 54.840 0.019 0.000 0.817 312 L CB 2.362 44.480 42.059 0.098 0.000 1.272 312 L HN 0.029 nan 8.230 nan 0.000 0.421 313 D N 2.553 122.958 120.400 0.008 0.000 3.407 313 D HA 0.165 4.805 4.640 0.000 0.000 0.291 313 D C -0.935 175.367 176.300 0.004 0.000 1.309 313 D CA -0.017 53.985 54.000 0.004 0.000 0.747 313 D CB 0.690 41.489 40.800 -0.001 0.000 1.343 313 D HN 0.764 nan 8.370 nan 0.000 0.631 314 E N -1.156 119.048 120.200 0.006 0.000 2.439 314 E HA 0.416 4.766 4.350 0.000 0.000 0.279 314 E C -0.749 175.854 176.600 0.006 0.000 1.077 314 E CA -0.881 55.524 56.400 0.008 0.000 0.849 314 E CB 1.513 31.221 29.700 0.013 0.000 1.408 314 E HN -0.071 nan 8.360 nan 0.000 0.457 318 I N 4.576 125.169 120.570 0.039 0.000 2.421 318 I HA 0.292 4.462 4.170 0.000 0.000 0.291 318 I C 1.205 177.330 176.117 0.014 0.000 1.089 318 I CA 0.509 61.825 61.300 0.027 0.000 1.354 318 I CB 1.425 39.463 38.000 0.064 0.000 1.413 318 I HN 0.846 nan 8.210 nan 0.000 0.513 319 A N 5.075 127.891 122.820 -0.006 0.000 1.911 319 A HA 0.107 4.427 4.320 0.000 0.000 0.212 319 A C 0.962 178.531 177.584 -0.024 0.000 1.189 319 A CA 0.995 53.025 52.037 -0.012 0.000 0.639 319 A CB 0.052 19.041 19.000 -0.019 0.000 0.839 319 A HN 0.704 nan 8.150 nan 0.000 0.449 320 S N -1.874 113.796 115.700 -0.050 0.000 2.607 320 S HA 0.752 5.222 4.470 0.000 0.000 0.273 320 S C -1.160 173.356 174.600 -0.140 0.000 1.148 320 S CA -0.683 57.471 58.200 -0.076 0.000 0.833 320 S CB 1.164 64.319 63.200 -0.075 0.000 1.130 320 S HN 0.307 nan 8.310 nan 0.000 0.470 321 I N 1.412 121.864 120.570 -0.197 0.000 2.571 321 I HA 0.418 4.588 4.170 0.000 0.000 0.289 321 I C -1.485 174.384 176.117 -0.414 0.000 1.115 321 I CA -0.722 60.341 61.300 -0.394 0.000 1.045 321 I CB 2.045 39.671 38.000 -0.622 0.000 1.238 321 I HN 0.664 nan 8.210 nan 0.000 0.424 322 L N 6.756 127.746 121.223 -0.387 0.000 2.264 322 L HA 0.550 4.890 4.340 0.000 0.000 0.289 322 L C -1.341 175.287 176.870 -0.405 0.000 1.044 322 L CA 0.318 54.986 54.840 -0.287 0.000 0.807 322 L CB 0.284 42.252 42.059 -0.151 0.000 1.192 322 L HN 0.292 nan 8.230 nan 0.000 0.425 323 F N 4.249 124.065 119.950 -0.224 0.000 2.390 323 F HA 0.482 5.009 4.527 0.000 0.000 0.361 323 F C 0.684 176.389 175.800 -0.159 0.000 1.124 323 F CA -0.213 57.533 58.000 -0.424 0.000 1.149 323 F CB 1.105 39.479 39.000 -1.044 0.000 1.160 323 F HN 0.616 nan 8.300 nan 0.000 0.501 324 S N 2.601 118.526 115.700 0.376 0.000 2.536 324 S HA 0.674 5.144 4.470 0.000 0.000 0.298 324 S C -0.986 173.965 174.600 0.584 0.000 1.083 324 S CA -0.786 57.640 58.200 0.378 0.000 0.995 324 S CB 2.333 65.648 63.200 0.193 0.000 1.058 324 S HN 0.692 nan 8.310 nan 0.000 0.488 325 E N 0.975 121.438 120.200 0.438 0.000 2.314 325 E HA 0.528 4.878 4.350 0.000 0.000 0.272 325 E C -1.707 174.997 176.600 0.173 0.000 0.884 325 E CA -0.538 56.034 56.400 0.286 0.000 0.753 325 E CB 1.579 31.453 29.700 0.290 0.000 1.213 325 E HN 0.866 nan 8.360 nan 0.000 0.432 326 D N 1.466 121.926 120.400 0.101 0.000 3.009 326 D HA 0.116 4.756 4.640 0.000 0.000 0.318 326 D C 0.512 176.830 176.300 0.030 0.000 1.273 326 D CA -0.293 53.748 54.000 0.069 0.000 1.001 326 D CB -0.170 40.664 40.800 0.057 0.000 1.411 326 D HN 0.399 nan 8.370 nan 0.000 0.577 327 D N 0.255 120.662 120.400 0.012 0.000 2.158 327 D HA -0.168 4.472 4.640 0.000 0.000 0.197 327 D C 1.877 178.168 176.300 -0.016 0.000 0.995 327 D CA 2.159 56.152 54.000 -0.011 0.000 0.846 327 D CB -1.031 39.756 40.800 -0.022 0.000 0.941 327 D HN 0.461 nan 8.370 nan 0.000 0.456 328 A N 0.084 122.899 122.820 -0.008 0.000 2.019 328 A HA 0.410 4.730 4.320 0.000 0.000 0.219 328 A C 1.490 179.062 177.584 -0.021 0.000 1.164 328 A CA 1.626 53.656 52.037 -0.012 0.000 0.644 328 A CB -0.603 18.395 19.000 -0.004 0.000 0.805 328 A HN 0.755 nan 8.150 nan 0.000 0.449 329 G N -1.914 106.872 108.800 -0.023 0.000 2.293 329 G HA2 0.197 4.157 3.960 0.000 0.000 0.282 329 G HA3 0.197 4.157 3.960 0.000 0.000 0.282 329 G C -0.902 173.957 174.900 -0.067 0.000 1.299 329 G CA -0.668 44.396 45.100 -0.059 0.000 1.018 329 G HN 0.422 nan 8.290 nan 0.000 0.478 330 R N -0.518 119.884 120.500 -0.164 0.000 2.368 330 R HA 0.741 5.081 4.340 0.000 0.000 0.302 330 R C -0.441 175.831 176.300 -0.045 0.000 1.002 330 R CA -0.418 55.528 56.100 -0.256 0.000 0.929 330 R CB 1.125 30.895 30.300 -0.883 0.000 1.073 330 R HN 0.433 nan 8.270 nan 0.000 0.464 331 L N 1.327 122.676 121.223 0.209 0.000 2.409 331 L HA 0.679 5.019 4.340 0.000 0.000 0.262 331 L C -0.708 176.415 176.870 0.422 0.000 0.992 331 L CA -1.035 53.949 54.840 0.241 0.000 0.817 331 L CB 2.300 44.438 42.059 0.130 0.000 1.350 331 L HN 0.648 nan 8.230 nan 0.000 0.411 332 A N 2.145 125.108 122.820 0.239 0.000 2.318 332 A HA 0.777 5.097 4.320 0.000 0.000 0.324 332 A C -0.872 176.592 177.584 -0.200 0.000 1.170 332 A CA -0.500 51.519 52.037 -0.029 0.000 0.810 332 A CB 1.409 20.338 19.000 -0.118 0.000 1.198 332 A HN 0.369 nan 8.150 nan 0.000 0.484 333 V N 4.276 124.038 119.914 -0.253 0.000 2.334 333 V HA 0.337 4.457 4.120 0.000 0.000 0.281 333 V C -0.487 175.435 176.094 -0.286 0.000 1.016 333 V CA -0.006 62.163 62.300 -0.219 0.000 0.832 333 V CB 0.775 32.512 31.823 -0.144 0.000 0.999 333 V HN 0.716 nan 8.190 nan 0.000 0.439 334 I N 3.877 124.280 120.570 -0.278 0.000 2.354 334 I HA 0.340 4.510 4.170 0.000 0.000 0.286 334 I C 0.352 176.391 176.117 -0.129 0.000 1.007 334 I CA 0.086 61.218 61.300 -0.281 0.000 1.167 334 I CB 1.721 39.448 38.000 -0.455 0.000 1.320 334 I HN 0.477 nan 8.210 nan 0.000 0.458 335 S N 6.081 121.713 115.700 -0.113 0.000 2.465 335 S HA 0.451 4.921 4.470 0.000 0.000 0.279 335 S C -0.035 174.551 174.600 -0.024 0.000 1.201 335 S CA -0.749 57.414 58.200 -0.062 0.000 1.053 335 S CB 0.954 64.108 63.200 -0.076 0.000 0.953 335 S HN 0.462 nan 8.310 nan 0.000 0.488 336 V N 1.710 121.640 119.914 0.027 0.000 2.581 336 V HA 0.936 5.056 4.120 0.000 0.000 0.303 336 V C -0.151 175.968 176.094 0.043 0.000 1.041 336 V CA -0.956 61.370 62.300 0.042 0.000 0.907 336 V CB 1.284 33.150 31.823 0.071 0.000 0.994 336 V HN 0.661 nan 8.190 nan 0.000 0.442 337 V N 1.305 121.239 119.914 0.033 0.000 2.914 337 V HA 0.662 4.782 4.120 0.000 0.000 0.314 337 V C 0.090 176.209 176.094 0.042 0.000 1.084 337 V CA -1.250 61.069 62.300 0.031 0.000 0.963 337 V CB 1.700 33.526 31.823 0.006 0.000 1.025 337 V HN 1.085 nan 8.190 nan 0.000 0.432 338 R N 3.139 123.670 120.500 0.052 0.000 2.502 338 R HA 0.211 4.551 4.340 0.000 0.000 0.292 338 R C -1.636 174.678 176.300 0.024 0.000 0.998 338 R CA -0.912 55.215 56.100 0.045 0.000 1.056 338 R CB 0.865 31.197 30.300 0.053 0.000 0.939 338 R HN 0.637 nan 8.270 nan 0.000 0.411 339 P HA -0.183 nan 4.420 nan 0.000 0.221 339 P C 0.172 177.475 177.300 0.005 0.000 1.145 339 P CA 1.171 64.279 63.100 0.014 0.000 0.795 339 P CB 0.103 31.813 31.700 0.016 0.000 0.775 340 D N -0.944 119.457 120.400 0.001 0.000 2.317 340 D HA -0.007 4.634 4.640 0.000 0.000 0.211 340 D C 0.945 177.229 176.300 -0.028 0.000 0.966 340 D CA 0.186 54.179 54.000 -0.011 0.000 0.876 340 D CB -0.519 40.274 40.800 -0.011 0.000 0.927 340 D HN 0.062 nan 8.370 nan 0.000 0.519 344 I N 1.803 122.379 120.570 0.011 0.000 2.396 344 I HA 0.591 4.761 4.170 0.000 0.000 0.289 344 I C -1.381 174.799 176.117 0.106 0.000 1.056 344 I CA -1.132 60.187 61.300 0.031 0.000 1.365 344 I CB -0.217 37.813 38.000 0.049 0.000 1.407 344 I HN 0.054 nan 8.210 nan 0.000 0.509 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.184 63.100 0.141 0.000 0.800 345 P CB 0.000 31.779 31.700 0.132 0.000 0.726