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 1igy_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKLQESGAEL ARPGASVKMS cKASGYTFTT YTIHWIKQRP GQGLEWIGYI DATA SEQUENCE PSSVYTNYNQ RFKDKATLTR DRSSNTANIH LTSDDSAVYY cVREGEVXXP DATA SEQUENCE YWGQGTTVTV SSAKTTPPSV YPLAPGSAAX XQTNSMVTLG cLVKGYFPEP DATA SEQUENCE VTVXTWXXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVPSSXXPRX DATA SEQUENCE PSETVTcNVA HPASSTKVDK KIXXVPRDXX XXXCGCKPCI CTVPXXXEVS DATA SEQUENCE SVFIFPPKPK DTLLITVTPK VTcVVVDISK DDPEVQFSWF VXXDNXXVEV DATA SEQUENCE HTAQTQPREE QFNXXSTFRV VSALPIMHQD WLNGKEFKcR VNSAAFPAPI DATA SEQUENCE EKTIXSKTKG XKPRAPQVYT IPPPKEQXXM AKDKVSLTcM ITDFFPEDIT DATA SEQUENCE VXXEWQSXDG XXQAPENYKN TQPIMDTXDX XGSYFVYSKL NVQKSNWEAG DATA SEQUENCE NTFTcSVLHE GLHNHHTEKS LSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.854 176.094 -0.400 0.000 1.182 2 V CA 0.000 62.107 62.300 -0.321 0.000 1.235 2 V CB 0.000 31.625 31.823 -0.330 0.000 1.184 3 K N 1.931 122.148 120.400 -0.306 0.000 2.477 3 K HA 0.434 nan 4.320 nan 0.000 0.255 3 K C -2.767 173.729 176.600 -0.174 0.000 0.952 3 K CA -0.669 55.471 56.287 -0.245 0.000 0.826 3 K CB 3.797 36.181 32.500 -0.192 0.000 1.331 3 K HN -0.362 7.734 8.250 -0.256 0.000 0.437 4 L N -1.460 119.685 121.223 -0.130 0.000 2.439 4 L HA 0.593 nan 4.340 nan 0.000 0.270 4 L C -1.459 175.363 176.870 -0.079 0.000 0.972 4 L CA -1.678 53.107 54.840 -0.092 0.000 0.836 4 L CB 1.613 43.635 42.059 -0.062 0.000 1.255 4 L HN 0.101 8.252 8.230 -0.132 0.000 0.404 5 Q N 0.972 120.730 119.800 -0.070 0.000 2.365 5 Q HA 0.402 nan 4.340 nan 0.000 0.269 5 Q C -0.875 175.106 176.000 -0.031 0.000 1.061 5 Q CA -2.559 53.217 55.803 -0.046 0.000 0.816 5 Q CB 2.793 31.509 28.738 -0.038 0.000 1.325 5 Q HN 0.509 8.736 8.270 -0.073 0.000 0.446 6 E N 1.491 121.690 120.200 -0.003 0.000 2.319 6 E HA 0.015 nan 4.350 nan 0.000 0.268 6 E C -1.092 175.553 176.600 0.075 0.000 1.050 6 E CA -1.111 55.313 56.400 0.040 0.000 0.878 6 E CB 0.967 30.711 29.700 0.073 0.000 1.066 6 E HN 0.269 8.635 8.360 0.010 0.000 0.406 7 S N 2.192 117.955 115.700 0.105 0.000 2.753 7 S HA 0.091 nan 4.470 nan 0.000 0.302 7 S C 0.297 174.953 174.600 0.094 0.000 1.104 7 S CA -0.593 57.656 58.200 0.081 0.000 0.968 7 S CB 1.182 64.416 63.200 0.057 0.000 1.278 7 S HN -0.055 8.341 8.310 0.143 0.000 0.549 8 G N -0.063 108.772 108.800 0.058 0.000 2.707 8 G HA2 -0.143 nan 3.960 nan 0.000 0.275 8 G HA3 -0.143 nan 3.960 nan 0.000 0.275 8 G C -1.397 173.537 174.900 0.056 0.000 0.494 8 G CA 0.589 45.716 45.100 0.045 0.000 1.110 8 G HN 0.034 8.350 8.290 0.043 0.000 0.236 9 A N 3.018 125.873 122.820 0.059 0.000 1.476 9 A HA 0.054 nan 4.320 nan 0.000 0.244 9 A C -2.475 175.155 177.584 0.076 0.000 1.127 9 A CA -0.128 51.951 52.037 0.070 0.000 0.900 9 A CB 0.925 19.989 19.000 0.106 0.000 0.969 9 A HN -0.334 7.846 8.150 0.051 0.000 0.390 10 E N 0.208 120.439 120.200 0.052 0.000 3.880 10 E HA 0.207 nan 4.350 nan 0.000 0.303 10 E C -1.212 175.416 176.600 0.046 0.000 0.829 10 E CA -0.698 55.725 56.400 0.039 0.000 1.350 10 E CB 1.177 30.884 29.700 0.012 0.000 2.520 10 E HN -0.344 8.041 8.360 0.041 0.000 0.506 11 L N -0.828 120.416 121.223 0.035 0.000 2.307 11 L HA 0.369 nan 4.340 nan 0.000 0.282 11 L C -1.191 175.719 176.870 0.066 0.000 1.051 11 L CA -0.919 53.955 54.840 0.057 0.000 0.804 11 L CB 1.416 43.508 42.059 0.055 0.000 1.197 11 L HN -0.304 7.939 8.230 0.022 0.000 0.431 12 A N 7.181 130.049 122.820 0.081 0.000 2.486 12 A HA 0.465 nan 4.320 nan 0.000 0.300 12 A C -1.614 176.015 177.584 0.076 0.000 1.048 12 A CA -1.024 51.054 52.037 0.070 0.000 0.696 12 A CB 3.163 22.199 19.000 0.060 0.000 1.278 12 A HN 0.789 8.996 8.150 0.095 0.000 0.405 13 R N 1.117 121.654 120.500 0.062 0.000 2.679 13 R HA 0.038 nan 4.340 nan 0.000 0.268 13 R C -1.284 175.045 176.300 0.048 0.000 1.044 13 R CA -3.168 52.965 56.100 0.055 0.000 1.105 13 R CB -1.018 29.306 30.300 0.040 0.000 0.989 13 R HN 0.410 8.713 8.270 0.055 0.000 0.447 14 P HA -0.206 nan 4.420 nan 0.000 0.265 14 P C -0.365 176.952 177.300 0.027 0.000 1.222 14 P CA 0.567 63.690 63.100 0.038 0.000 0.767 14 P CB -0.410 31.309 31.700 0.031 0.000 0.801 15 G N 4.730 113.546 108.800 0.027 0.000 2.424 15 G HA2 -0.350 nan 3.960 nan 0.000 0.207 15 G HA3 -0.350 nan 3.960 nan 0.000 0.207 15 G C -0.179 174.728 174.900 0.012 0.000 1.061 15 G CA -0.220 44.890 45.100 0.016 0.000 0.657 15 G HN 0.600 8.833 8.290 0.034 0.077 0.508 16 A N 1.702 124.533 122.820 0.018 0.000 2.297 16 A HA -0.003 nan 4.320 nan 0.000 0.279 16 A C -1.199 176.397 177.584 0.019 0.000 1.219 16 A CA 0.539 52.586 52.037 0.017 0.000 0.827 16 A CB 0.335 19.350 19.000 0.024 0.000 1.129 16 A HN -0.429 7.665 8.150 0.023 0.070 0.511 17 S N -3.374 112.341 115.700 0.026 0.000 2.667 17 S HA 0.682 nan 4.470 nan 0.000 0.292 17 S C -1.463 173.178 174.600 0.067 0.000 1.126 17 S CA -1.009 57.217 58.200 0.044 0.000 0.881 17 S CB 3.629 66.850 63.200 0.034 0.000 1.132 17 S HN -0.159 8.167 8.310 0.027 0.000 0.492 18 V N -0.292 119.674 119.914 0.085 0.000 3.177 18 V HA 0.193 nan 4.120 nan 0.000 0.287 18 V C -2.953 173.117 176.094 -0.039 0.000 1.465 18 V CA -0.158 62.163 62.300 0.034 0.000 1.020 18 V CB 4.629 36.460 31.823 0.012 0.000 1.152 18 V HN 0.236 8.488 8.190 0.104 0.000 0.448 19 K N 4.788 125.094 120.400 -0.157 0.000 2.413 19 K HA 0.600 nan 4.320 nan 0.000 0.257 19 K C -1.397 175.105 176.600 -0.163 0.000 0.946 19 K CA -1.162 54.950 56.287 -0.292 0.000 0.823 19 K CB 1.789 33.946 32.500 -0.571 0.000 1.109 19 K HN 0.129 8.309 8.250 -0.116 0.000 0.427 20 M N 4.582 124.092 119.600 -0.151 0.000 2.423 20 M HA 0.368 nan 4.480 nan 0.000 0.335 20 M C -1.530 174.863 176.300 0.156 0.000 1.177 20 M CA -0.782 54.535 55.300 0.029 0.000 1.038 20 M CB 2.231 34.911 32.600 0.133 0.000 1.641 20 M HN -0.065 8.066 8.290 -0.266 0.000 0.455 21 S N -0.713 115.132 115.700 0.242 0.000 2.395 21 S HA 0.136 nan 4.470 nan 0.000 0.207 21 S C -1.035 173.704 174.600 0.232 0.000 1.454 21 S CA -1.860 56.501 58.200 0.268 0.000 1.211 21 S CB -0.504 62.768 63.200 0.119 0.000 1.093 21 S HN -0.021 8.403 8.310 0.189 0.000 0.472 22 c N 5.128 123.886 118.600 0.265 0.000 2.693 22 c HA -0.138 nan 4.570 nan 0.000 0.393 22 c C -0.364 173.708 174.090 -0.030 0.000 1.348 22 c CA -0.177 56.123 56.329 -0.048 0.000 1.508 22 c CB -1.240 40.978 42.510 -0.487 0.000 2.295 22 c HN 0.767 9.361 8.230 0.608 0.000 0.605 23 K N 8.205 128.582 120.400 -0.038 0.000 2.249 23 K HA 0.207 nan 4.320 nan 0.000 0.280 23 K C -1.638 174.885 176.600 -0.129 0.000 1.033 23 K CA -0.098 56.138 56.287 -0.086 0.000 0.946 23 K CB 1.266 33.732 32.500 -0.056 0.000 1.005 23 K HN 0.291 8.531 8.250 -0.017 0.000 0.469 24 A N 3.310 125.998 122.820 -0.220 0.000 2.344 24 A HA 0.786 nan 4.320 nan 0.000 0.307 24 A C -1.793 175.730 177.584 -0.102 0.000 1.151 24 A CA -1.618 50.322 52.037 -0.160 0.000 0.842 24 A CB 1.889 20.792 19.000 -0.161 0.000 1.350 24 A HN -0.386 7.571 8.150 -0.322 0.000 0.459 25 S N -2.648 113.064 115.700 0.019 0.000 2.688 25 S HA 0.000 nan 4.470 nan 0.000 0.269 25 S C -0.815 173.815 174.600 0.049 0.000 1.060 25 S CA -0.127 58.107 58.200 0.058 0.000 0.844 25 S CB 1.112 64.302 63.200 -0.017 0.000 1.095 25 S HN 0.007 8.339 8.310 0.037 0.000 0.466 26 G N -2.407 106.455 108.800 0.104 0.000 2.165 26 G HA2 -0.247 nan 3.960 nan 0.000 0.226 26 G HA3 -0.247 nan 3.960 nan 0.000 0.226 26 G C -1.678 173.349 174.900 0.212 0.000 1.035 26 G CA 0.632 45.753 45.100 0.035 0.000 0.744 26 G HN 0.277 8.638 8.290 0.118 0.000 0.501 27 Y N -5.877 114.462 120.300 0.064 0.000 3.121 27 Y HA -0.070 nan 4.550 nan 0.000 0.423 27 Y C -1.891 174.107 175.900 0.163 0.000 1.236 27 Y CA -1.867 56.307 58.100 0.123 0.000 1.148 27 Y CB -0.362 38.195 38.460 0.162 0.000 2.420 27 Y HN -0.595 7.971 8.280 0.477 0.000 0.403 28 T N -0.545 114.042 114.554 0.054 0.000 2.727 28 T HA 0.213 nan 4.350 nan 0.000 0.298 28 T C 0.401 174.961 174.700 -0.233 0.000 0.942 28 T CA -1.024 61.042 62.100 -0.057 0.000 0.997 28 T CB -0.186 68.686 68.868 0.007 0.000 0.917 28 T HN -0.078 8.300 8.240 0.230 0.000 0.487 29 F N 7.176 126.891 119.950 -0.391 0.000 2.084 29 F HA -0.248 nan 4.527 nan 0.000 0.296 29 F C 1.024 176.742 175.800 -0.137 0.000 1.111 29 F CA 1.690 59.496 58.000 -0.324 0.000 1.224 29 F CB 0.103 39.010 39.000 -0.155 0.000 0.991 29 F HN 0.306 8.631 8.300 0.042 0.000 0.471 30 T N -6.451 108.042 114.554 -0.101 0.000 2.969 30 T HA -0.272 nan 4.350 nan 0.000 0.271 30 T C 0.692 175.252 174.700 -0.233 0.000 1.127 30 T CA 2.170 64.138 62.100 -0.220 0.000 1.102 30 T CB -0.946 67.856 68.868 -0.111 0.000 0.855 30 T HN 0.492 8.767 8.240 0.058 0.000 0.536 31 T N -2.760 111.643 114.554 -0.251 0.000 3.176 31 T HA 0.177 nan 4.350 nan 0.000 0.263 31 T C -0.815 173.552 174.700 -0.555 0.000 1.021 31 T CA -0.343 61.535 62.100 -0.371 0.000 0.905 31 T CB 0.236 68.859 68.868 -0.408 0.000 1.057 31 T HN -0.475 7.559 8.240 -0.200 0.086 0.558 32 Y N 1.294 121.491 120.300 -0.172 0.000 2.499 32 Y HA 0.147 nan 4.550 nan 0.000 0.347 32 Y C -0.877 174.956 175.900 -0.112 0.000 0.987 32 Y CA -1.170 56.872 58.100 -0.098 0.000 1.044 32 Y CB 3.685 42.128 38.460 -0.029 0.000 1.245 32 Y HN -0.223 7.858 8.280 -0.196 0.081 0.461 33 T N -0.411 114.273 114.554 0.217 0.000 2.856 33 T HA 0.304 nan 4.350 nan 0.000 0.292 33 T C -1.512 173.323 174.700 0.224 0.000 0.980 33 T CA -0.993 61.212 62.100 0.174 0.000 1.091 33 T CB 0.432 69.500 68.868 0.334 0.000 0.936 33 T HN 0.411 8.848 8.240 0.328 0.000 0.503 34 I N 4.948 125.588 120.570 0.115 0.000 2.512 34 I HA 0.285 nan 4.170 nan 0.000 0.287 34 I C -1.558 174.706 176.117 0.246 0.000 1.069 34 I CA -0.366 61.056 61.300 0.205 0.000 1.056 34 I CB 3.510 41.610 38.000 0.167 0.000 1.229 34 I HN 0.415 8.582 8.210 -0.070 0.000 0.429 35 H N 6.260 125.487 119.070 0.261 0.000 2.748 35 H HA 0.391 nan 4.556 nan 0.000 0.288 35 H C -1.021 174.426 175.328 0.198 0.000 1.539 35 H CA -2.052 54.232 56.048 0.394 0.000 1.577 35 H CB 1.712 31.757 29.762 0.472 0.000 1.721 35 H HN 0.208 8.927 8.280 0.732 0.000 0.869 36 W N -4.163 117.272 121.300 0.225 0.000 3.256 36 W HA 0.209 nan 4.660 nan 0.000 0.324 36 W C -1.818 174.730 176.519 0.048 0.000 1.196 36 W CA -0.127 57.265 57.345 0.080 0.000 1.206 36 W CB 3.641 33.074 29.460 -0.045 0.000 1.385 36 W HN 0.082 8.621 8.180 0.599 0.000 0.522 37 I N 0.492 121.271 120.570 0.348 0.000 3.095 37 I HA 0.715 nan 4.170 nan 0.000 0.310 37 I C -2.288 173.966 176.117 0.227 0.000 1.196 37 I CA -1.653 59.807 61.300 0.268 0.000 0.985 37 I CB 4.833 43.018 38.000 0.308 0.000 1.250 37 I HN -0.336 8.105 8.210 0.384 0.000 0.446 38 K N -0.046 120.404 120.400 0.084 0.000 2.439 38 K HA 0.840 nan 4.320 nan 0.000 0.260 38 K C -2.508 173.983 176.600 -0.182 0.000 1.032 38 K CA -1.814 54.360 56.287 -0.189 0.000 0.882 38 K CB 3.818 36.123 32.500 -0.326 0.000 1.420 38 K HN 0.547 8.870 8.250 0.122 0.000 0.455 39 Q N -0.713 118.904 119.800 -0.305 0.000 2.313 39 Q HA 0.340 nan 4.340 nan 0.000 0.260 39 Q C -1.996 173.895 176.000 -0.181 0.000 0.972 39 Q CA 0.197 55.896 55.803 -0.173 0.000 0.886 39 Q CB 3.817 32.463 28.738 -0.153 0.000 1.373 39 Q HN -0.079 7.912 8.270 -0.465 0.000 0.416 40 R N 5.213 125.655 120.500 -0.097 0.000 2.596 40 R HA 0.575 nan 4.340 nan 0.000 0.267 40 R C -2.498 173.784 176.300 -0.029 0.000 1.026 40 R CA -2.907 53.151 56.100 -0.070 0.000 1.087 40 R CB 0.096 30.376 30.300 -0.033 0.000 1.132 40 R HN 0.455 8.691 8.270 -0.057 0.000 0.531 41 P HA -0.245 nan 4.420 nan 0.000 0.252 41 P C -0.333 176.980 177.300 0.021 0.000 1.136 41 P CA 1.523 64.633 63.100 0.017 0.000 0.778 41 P CB -0.016 31.707 31.700 0.038 0.000 0.722 42 G N 3.453 112.265 108.800 0.021 0.000 2.321 42 G HA2 -0.274 nan 3.960 nan 0.000 0.287 42 G HA3 -0.274 nan 3.960 nan 0.000 0.287 42 G C -0.437 174.477 174.900 0.023 0.000 1.018 42 G CA 0.370 45.484 45.100 0.024 0.000 0.855 42 G HN 0.314 8.616 8.290 0.019 0.000 0.507 43 Q N -1.193 118.618 119.800 0.018 0.000 2.364 43 Q HA 0.291 nan 4.340 nan 0.000 0.204 43 Q C 0.207 176.225 176.000 0.030 0.000 1.002 43 Q CA -1.424 54.393 55.803 0.024 0.000 1.012 43 Q CB 1.604 30.354 28.738 0.019 0.000 1.188 43 Q HN -0.062 8.185 8.270 0.010 0.029 0.522 44 G N -1.013 107.813 108.800 0.043 0.000 2.537 44 G HA2 0.333 nan 3.960 nan 0.000 0.297 44 G HA3 0.333 nan 3.960 nan 0.000 0.297 44 G C -1.750 173.195 174.900 0.076 0.000 1.310 44 G CA -0.952 44.184 45.100 0.059 0.000 1.027 44 G HN -0.002 8.315 8.290 0.045 0.000 0.505 45 L N -0.954 120.337 121.223 0.114 0.000 2.276 45 L HA 0.055 nan 4.340 nan 0.000 0.286 45 L C -0.945 176.040 176.870 0.191 0.000 1.061 45 L CA -0.161 54.778 54.840 0.166 0.000 0.807 45 L CB 0.999 43.206 42.059 0.247 0.000 1.177 45 L HN -0.078 8.219 8.230 0.112 0.000 0.429 46 E N 5.703 126.012 120.200 0.182 0.000 2.102 46 E HA 0.245 nan 4.350 nan 0.000 0.263 46 E C -1.526 175.231 176.600 0.261 0.000 0.894 46 E CA -2.183 54.347 56.400 0.217 0.000 0.746 46 E CB 2.540 32.338 29.700 0.163 0.000 1.129 46 E HN 0.268 8.710 8.360 0.138 0.000 0.416 47 W N 7.897 129.299 121.300 0.171 0.000 2.158 47 W HA -0.196 nan 4.660 nan 0.000 0.339 47 W C -1.435 175.205 176.519 0.202 0.000 1.294 47 W CA 1.675 59.124 57.345 0.172 0.000 1.231 47 W CB 0.713 30.273 29.460 0.166 0.000 1.143 47 W HN 0.318 8.787 8.180 0.481 0.000 0.571 48 I N 1.657 121.653 120.570 -0.957 0.000 3.801 48 I HA 0.467 nan 4.170 nan 0.000 0.247 48 I C -0.230 175.060 176.117 -1.378 0.000 0.555 48 I CA -1.134 59.387 61.300 -1.297 0.000 3.027 48 I CB 1.565 38.698 38.000 -1.444 0.000 1.495 48 I HN -0.200 7.529 8.210 -0.802 0.000 0.534 49 G N -2.298 106.030 108.800 -0.787 0.000 2.518 49 G HA2 -0.080 nan 3.960 nan 0.000 0.284 49 G HA3 -0.080 nan 3.960 nan 0.000 0.284 49 G C -2.550 172.333 174.900 -0.027 0.000 1.362 49 G CA 0.074 44.912 45.100 -0.436 0.000 1.065 49 G HN -0.246 7.565 8.290 -0.797 0.000 0.561 50 Y N -3.338 116.901 120.300 -0.102 0.000 2.132 50 Y HA -0.063 nan 4.550 nan 0.000 0.315 50 Y C -2.712 173.156 175.900 -0.054 0.000 1.344 50 Y CA -1.304 56.827 58.100 0.051 0.000 1.491 50 Y CB 0.470 39.105 38.460 0.291 0.000 1.284 50 Y HN -0.480 7.633 8.280 -0.278 0.000 0.394 51 I N 5.316 125.410 120.570 -0.793 0.000 4.771 51 I HA 0.546 nan 4.170 nan 0.000 0.197 51 I C -1.934 173.554 176.117 -1.049 0.000 1.440 51 I CA -2.798 58.086 61.300 -0.693 0.000 1.385 51 I CB 1.023 38.827 38.000 -0.326 0.000 1.556 51 I HN -0.358 7.552 8.210 -0.500 0.000 0.583 52 P HA -0.141 nan 4.420 nan 0.000 0.199 52 P C 0.840 177.986 177.300 -0.257 0.000 1.118 52 P CA 2.577 65.535 63.100 -0.237 0.000 0.913 52 P CB 0.229 31.813 31.700 -0.192 0.000 0.738 53 S N -3.937 111.626 115.700 -0.229 0.000 2.377 53 S HA -0.286 nan 4.470 nan 0.000 0.224 53 S C 0.611 175.093 174.600 -0.197 0.000 1.042 53 S CA 2.973 61.052 58.200 -0.201 0.000 1.086 53 S CB -0.238 62.845 63.200 -0.195 0.000 0.995 53 S HN 0.148 8.323 8.310 -0.224 0.000 0.428 54 S N -4.287 111.278 115.700 -0.225 0.000 4.692 54 S HA -0.099 nan 4.470 nan 0.000 0.042 54 S C -0.191 174.297 174.600 -0.185 0.000 0.872 54 S CA 0.273 58.358 58.200 -0.190 0.000 0.897 54 S CB -0.062 63.061 63.200 -0.129 0.000 0.342 54 S HN -0.527 7.703 8.310 -0.273 -0.085 0.804 55 V N 0.806 120.553 119.914 -0.279 0.000 2.259 55 V HA -0.276 nan 4.120 nan 0.000 0.226 55 V C 0.099 176.086 176.094 -0.179 0.000 1.016 55 V CA 2.401 64.516 62.300 -0.308 0.000 1.000 55 V CB 0.091 31.545 31.823 -0.615 0.000 0.647 55 V HN -0.717 7.278 8.190 -0.332 -0.003 0.466 56 Y N -3.901 116.389 120.300 -0.018 0.000 2.550 56 Y HA -0.066 nan 4.550 nan 0.000 0.343 56 Y C -0.484 175.393 175.900 -0.039 0.000 1.245 56 Y CA -0.700 57.412 58.100 0.020 0.000 1.462 56 Y CB 0.436 38.947 38.460 0.085 0.000 1.340 56 Y HN -0.224 7.315 8.280 -1.235 0.000 0.604 57 T N 2.894 117.569 114.554 0.201 0.000 3.905 57 T HA -0.005 nan 4.350 nan 0.000 0.227 57 T C -1.526 173.303 174.700 0.214 0.000 1.055 57 T CA -0.441 61.700 62.100 0.068 0.000 1.607 57 T CB -0.006 68.909 68.868 0.079 0.000 0.781 57 T HN 0.007 8.419 8.240 0.288 0.000 0.639 58 N N 3.158 122.077 118.700 0.363 0.000 2.427 58 N HA -0.079 nan 4.740 nan 0.000 0.269 58 N C -0.554 175.253 175.510 0.496 0.000 1.235 58 N CA -0.013 53.330 53.050 0.489 0.000 0.934 58 N CB -0.024 38.803 38.487 0.567 0.000 1.121 58 N HN -0.265 8.380 8.380 0.440 0.000 0.480 59 Y N 3.525 123.998 120.300 0.289 0.000 2.771 59 Y HA 0.074 nan 4.550 nan 0.000 0.359 59 Y C -1.287 174.689 175.900 0.127 0.000 1.247 59 Y CA -0.713 57.512 58.100 0.209 0.000 1.324 59 Y CB 2.028 40.578 38.460 0.149 0.000 1.539 59 Y HN -0.459 8.198 8.280 0.629 0.000 0.698 60 N N -3.172 115.534 118.700 0.009 0.000 2.961 60 N HA 0.055 nan 4.740 nan 0.000 0.245 60 N C 0.207 175.101 175.510 -1.027 0.000 1.404 60 N CA -0.524 52.296 53.050 -0.383 0.000 0.880 60 N CB 2.602 41.075 38.487 -0.024 0.000 1.461 60 N HN -0.194 8.183 8.380 -0.006 0.000 0.510 61 Q N 2.671 122.172 119.800 -0.499 0.000 1.964 61 Q HA -0.465 nan 4.340 nan 0.000 0.239 61 Q C 1.708 177.420 176.000 -0.479 0.000 1.066 61 Q CA 4.097 59.674 55.803 -0.376 0.000 0.907 61 Q CB -0.669 27.974 28.738 -0.159 0.000 1.030 61 Q HN 0.577 8.703 8.270 -0.240 0.000 0.435 62 R N -1.098 119.170 120.500 -0.386 0.000 2.417 62 R HA -0.242 nan 4.340 nan 0.000 0.220 62 R C 0.600 176.895 176.300 -0.009 0.000 1.128 62 R CA 1.930 57.970 56.100 -0.101 0.000 1.048 62 R CB -0.823 29.586 30.300 0.182 0.000 0.835 62 R HN 0.402 8.500 8.270 -0.287 0.000 0.483 63 F N -8.887 111.059 119.950 -0.007 0.000 2.993 63 F HA 0.329 nan 4.527 nan 0.000 0.338 63 F C -0.952 174.808 175.800 -0.066 0.000 1.199 63 F CA -2.681 55.303 58.000 -0.025 0.000 1.069 63 F CB -0.012 38.979 39.000 -0.014 0.000 1.294 63 F HN -0.245 7.199 8.300 -1.245 0.109 0.513 64 K N 4.576 124.786 120.400 -0.318 0.000 2.524 64 K HA -0.218 nan 4.320 nan 0.000 0.279 64 K C 0.126 176.586 176.600 -0.233 0.000 0.993 64 K CA 1.430 57.547 56.287 -0.284 0.000 1.030 64 K CB -0.203 32.150 32.500 -0.245 0.000 0.891 64 K HN -0.365 7.611 8.250 -0.458 0.000 0.488 65 D N -0.311 119.889 120.400 -0.335 0.000 3.027 65 D HA -0.209 nan 4.640 nan 0.000 0.224 65 D C -0.032 176.173 176.300 -0.158 0.000 1.193 65 D CA 2.087 55.937 54.000 -0.249 0.000 0.858 65 D CB -0.502 40.193 40.800 -0.175 0.000 1.104 65 D HN 0.528 8.587 8.370 -0.517 0.000 0.406 66 K N -8.289 112.041 120.400 -0.115 0.000 2.481 66 K HA 0.166 nan 4.320 nan 0.000 0.210 66 K C -1.909 174.676 176.600 -0.025 0.000 1.161 66 K CA -0.459 55.792 56.287 -0.059 0.000 1.023 66 K CB 1.733 34.215 32.500 -0.030 0.000 0.971 66 K HN -0.442 7.650 8.250 -0.120 0.086 0.577 67 A N -0.797 122.031 122.820 0.013 0.000 2.398 67 A HA 0.368 nan 4.320 nan 0.000 0.301 67 A C -1.709 175.974 177.584 0.165 0.000 1.041 67 A CA -0.602 51.468 52.037 0.054 0.000 0.711 67 A CB 2.386 21.430 19.000 0.074 0.000 1.240 67 A HN -0.688 7.453 8.150 -0.016 0.000 0.420 68 T N 3.926 118.563 114.554 0.139 0.000 2.812 68 T HA 0.265 nan 4.350 nan 0.000 0.282 68 T C -1.064 173.695 174.700 0.098 0.000 0.990 68 T CA -0.531 61.719 62.100 0.249 0.000 0.960 68 T CB 1.466 70.414 68.868 0.134 0.000 0.948 68 T HN 0.013 8.242 8.240 0.072 0.054 0.438 69 L N 8.690 129.939 121.223 0.043 0.000 2.288 69 L HA 0.501 nan 4.340 nan 0.000 0.283 69 L C -1.584 175.241 176.870 -0.075 0.000 1.072 69 L CA -0.586 54.145 54.840 -0.181 0.000 0.862 69 L CB 0.702 42.519 42.059 -0.403 0.000 1.245 69 L HN -0.030 8.343 8.230 0.238 0.000 0.432 70 T N 4.232 118.770 114.554 -0.027 0.000 2.865 70 T HA 0.250 nan 4.350 nan 0.000 0.302 70 T C -1.442 173.277 174.700 0.031 0.000 1.078 70 T CA -1.099 61.007 62.100 0.009 0.000 0.942 70 T CB 1.762 70.646 68.868 0.027 0.000 1.387 70 T HN -0.125 8.087 8.240 -0.047 0.000 0.557 71 R N -2.675 117.849 120.500 0.041 0.000 2.741 71 R HA 0.181 nan 4.340 nan 0.000 0.276 71 R C -2.182 174.164 176.300 0.077 0.000 1.028 71 R CA 0.242 56.382 56.100 0.068 0.000 0.865 71 R CB 3.112 33.388 30.300 -0.041 0.000 1.268 71 R HN -0.031 8.258 8.270 0.031 0.000 0.475 72 D N 0.227 120.714 120.400 0.144 0.000 3.120 72 D HA 0.159 nan 4.640 nan 0.000 0.331 72 D C 0.026 176.442 176.300 0.193 0.000 1.595 72 D CA -0.482 53.596 54.000 0.129 0.000 0.771 72 D CB 0.370 41.242 40.800 0.120 0.000 1.274 72 D HN 0.085 8.599 8.370 0.240 0.000 0.503 73 R N -1.176 119.408 120.500 0.140 0.000 2.405 73 R HA -0.522 nan 4.340 nan 0.000 0.255 73 R C 1.943 178.393 176.300 0.250 0.000 1.056 73 R CA 3.159 59.345 56.100 0.143 0.000 0.949 73 R CB -0.955 29.272 30.300 -0.121 0.000 0.909 73 R HN 0.458 8.733 8.270 0.009 0.000 0.466 74 S N 0.983 116.758 115.700 0.125 0.000 2.365 74 S HA -0.245 nan 4.470 nan 0.000 0.221 74 S C 0.939 175.599 174.600 0.101 0.000 1.037 74 S CA 2.775 61.028 58.200 0.089 0.000 1.060 74 S CB -0.214 63.017 63.200 0.051 0.000 0.974 74 S HN 0.281 8.603 8.310 0.086 0.039 0.427 75 S N 1.981 117.740 115.700 0.097 0.000 2.489 75 S HA 0.208 nan 4.470 nan 0.000 0.237 75 S C -0.741 173.871 174.600 0.021 0.000 1.220 75 S CA -0.854 57.378 58.200 0.053 0.000 1.231 75 S CB -0.158 63.062 63.200 0.033 0.000 0.900 75 S HN -0.553 7.820 8.310 0.105 0.000 0.492 76 N N -0.643 118.068 118.700 0.018 0.000 2.705 76 N HA -0.458 nan 4.740 nan 0.000 0.302 76 N C -1.650 173.586 175.510 -0.456 0.000 1.168 76 N CA 1.477 54.269 53.050 -0.430 0.000 0.760 76 N CB -0.561 37.636 38.487 -0.484 0.000 0.986 76 N HN -0.346 8.043 8.380 0.146 0.079 0.568 77 T N -3.500 110.948 114.554 -0.176 0.000 3.047 77 T HA 0.391 nan 4.350 nan 0.000 0.340 77 T C -2.784 172.132 174.700 0.362 0.000 1.421 77 T CA -0.647 61.468 62.100 0.025 0.000 1.090 77 T CB 3.053 71.956 68.868 0.057 0.000 1.292 77 T HN -0.570 7.914 8.240 0.407 0.000 0.480 78 A N 4.303 127.330 122.820 0.345 0.000 2.313 78 A HA 0.776 nan 4.320 nan 0.000 0.323 78 A C -1.816 176.043 177.584 0.458 0.000 1.133 78 A CA -2.000 50.303 52.037 0.444 0.000 0.847 78 A CB 2.446 21.721 19.000 0.458 0.000 1.308 78 A HN 0.002 8.286 8.150 0.223 0.000 0.475 79 N N -2.376 116.573 118.700 0.416 0.000 2.853 79 N HA 0.629 nan 4.740 nan 0.000 0.258 79 N C -1.910 173.405 175.510 -0.324 0.000 1.444 79 N CA -0.553 52.587 53.050 0.150 0.000 0.837 79 N CB 4.389 42.891 38.487 0.025 0.000 1.489 79 N HN -0.221 8.393 8.380 0.391 0.000 0.529 80 I N -1.287 118.959 120.570 -0.539 0.000 2.685 80 I HA 0.138 nan 4.170 nan 0.000 0.289 80 I C -2.485 173.402 176.117 -0.384 0.000 1.292 80 I CA -0.716 60.152 61.300 -0.720 0.000 1.050 80 I CB 4.197 41.364 38.000 -1.389 0.000 1.301 80 I HN 0.007 8.000 8.210 -0.362 0.000 0.425 81 H N 6.784 125.685 119.070 -0.281 0.000 2.524 81 H HA 0.819 nan 4.556 nan 0.000 0.353 81 H C -1.311 173.921 175.328 -0.160 0.000 1.136 81 H CA -2.247 53.696 56.048 -0.176 0.000 1.193 81 H CB 3.395 33.098 29.762 -0.099 0.000 1.558 81 H HN 0.372 8.550 8.280 -0.105 0.040 0.515 82 L N 4.412 125.646 121.223 0.019 0.000 2.845 82 L HA 0.106 nan 4.340 nan 0.000 0.253 82 L C -1.789 175.108 176.870 0.044 0.000 0.959 82 L CA -0.248 54.614 54.840 0.038 0.000 1.001 82 L CB 2.685 44.770 42.059 0.043 0.000 1.374 82 L HN 0.662 8.761 8.230 0.014 0.139 0.469 83 T N 0.412 114.997 114.554 0.051 0.000 2.832 83 T HA 0.403 nan 4.350 nan 0.000 0.296 83 T C 1.571 176.308 174.700 0.061 0.000 0.968 83 T CA -0.844 61.285 62.100 0.048 0.000 1.107 83 T CB 0.939 69.835 68.868 0.046 0.000 0.916 83 T HN 0.274 8.764 8.240 0.058 -0.215 0.517 84 S N 3.802 119.534 115.700 0.053 0.000 2.434 84 S HA -0.443 nan 4.470 nan 0.000 0.243 84 S C 0.803 175.442 174.600 0.065 0.000 1.045 84 S CA 3.142 61.377 58.200 0.059 0.000 1.019 84 S CB -0.537 62.691 63.200 0.046 0.000 0.811 84 S HN 0.702 9.038 8.310 0.043 0.000 0.485 85 D N -2.677 117.760 120.400 0.062 0.000 2.332 85 D HA -0.051 nan 4.640 nan 0.000 0.244 85 D C 0.274 176.625 176.300 0.085 0.000 1.136 85 D CA 1.091 55.130 54.000 0.065 0.000 0.884 85 D CB -1.474 39.361 40.800 0.058 0.000 0.906 85 D HN 0.304 8.662 8.370 0.057 0.046 0.520 86 D N -1.155 119.307 120.400 0.103 0.000 2.407 86 D HA 0.166 nan 4.640 nan 0.000 0.208 86 D C -0.694 175.697 176.300 0.152 0.000 1.083 86 D CA 0.404 54.496 54.000 0.154 0.000 0.844 86 D CB 0.668 41.570 40.800 0.170 0.000 0.967 86 D HN -0.112 8.191 8.370 0.095 0.124 0.506 87 S N 1.389 117.146 115.700 0.095 0.000 2.509 87 S HA -0.260 nan 4.470 nan 0.000 0.287 87 S C -1.487 173.097 174.600 -0.027 0.000 1.248 87 S CA 1.600 59.840 58.200 0.067 0.000 1.089 87 S CB -0.165 63.080 63.200 0.076 0.000 0.900 87 S HN -0.781 7.524 8.310 0.088 0.058 0.496 88 A N 4.812 127.559 122.820 -0.122 0.000 2.552 88 A HA 0.268 nan 4.320 nan 0.000 0.308 88 A C -3.249 174.114 177.584 -0.369 0.000 1.114 88 A CA -0.362 51.499 52.037 -0.294 0.000 0.610 88 A CB 1.959 20.672 19.000 -0.477 0.000 1.402 88 A HN -0.505 7.619 8.150 -0.043 0.000 0.563 89 V N -1.972 117.679 119.914 -0.438 0.000 2.513 89 V HA 0.753 nan 4.120 nan 0.000 0.299 89 V C -2.155 173.642 176.094 -0.495 0.000 1.035 89 V CA -2.601 59.520 62.300 -0.298 0.000 0.889 89 V CB 2.762 34.478 31.823 -0.179 0.000 0.988 89 V HN -0.352 7.572 8.190 -0.443 0.000 0.440 90 Y N 5.897 126.191 120.300 -0.010 0.000 2.328 90 Y HA 0.491 nan 4.550 nan 0.000 0.336 90 Y C -0.415 175.607 175.900 0.205 0.000 0.960 90 Y CA -1.941 56.211 58.100 0.086 0.000 1.134 90 Y CB 1.483 40.105 38.460 0.270 0.000 1.166 90 Y HN 0.611 9.011 8.280 0.199 0.000 0.464 91 Y N 4.501 124.987 120.300 0.311 0.000 2.370 91 Y HA 0.212 nan 4.550 nan 0.000 0.377 91 Y C 0.095 175.914 175.900 -0.136 0.000 1.371 91 Y CA -1.921 56.270 58.100 0.151 0.000 1.756 91 Y CB 1.412 40.055 38.460 0.306 0.000 1.693 91 Y HN 0.497 8.745 8.280 0.103 0.095 0.595 92 c N -2.276 116.282 118.600 -0.071 0.000 3.080 92 c HA 0.261 nan 4.570 nan 0.000 0.388 92 c C -2.209 171.698 174.090 -0.304 0.000 1.079 92 c CA -0.788 55.225 56.329 -0.527 0.000 1.289 92 c CB 0.605 42.565 42.510 -0.918 0.000 1.702 92 c HN 0.025 8.333 8.230 0.129 0.000 0.516 93 V N 2.537 122.260 119.914 -0.319 0.000 4.813 93 V HA 0.533 nan 4.120 nan 0.000 0.275 93 V C -1.567 174.467 176.094 -0.101 0.000 1.377 93 V CA -1.516 60.572 62.300 -0.353 0.000 0.774 93 V CB 2.081 33.393 31.823 -0.852 0.000 1.308 93 V HN 0.303 8.325 8.190 -0.281 0.000 0.426 94 R N -2.704 117.750 120.500 -0.077 0.000 2.633 94 R HA 0.240 nan 4.340 nan 0.000 0.256 94 R C -1.732 174.608 176.300 0.066 0.000 1.131 94 R CA -0.829 55.329 56.100 0.097 0.000 0.994 94 R CB 2.779 33.109 30.300 0.051 0.000 1.261 94 R HN -0.176 7.946 8.270 -0.247 0.000 0.446 95 E N 4.824 125.187 120.200 0.272 0.000 2.973 95 E HA -0.154 nan 4.350 nan 0.000 0.279 95 E C 0.260 176.926 176.600 0.109 0.000 1.473 95 E CA 0.788 57.321 56.400 0.222 0.000 1.251 95 E CB 0.141 30.054 29.700 0.354 0.000 1.063 95 E HN 0.223 8.698 8.360 0.392 0.121 0.685 96 G N -1.603 107.252 108.800 0.092 0.000 2.481 96 G HA2 -0.156 nan 3.960 nan 0.000 0.200 96 G HA3 -0.156 nan 3.960 nan 0.000 0.200 96 G C -0.879 174.029 174.900 0.013 0.000 1.012 96 G CA -0.057 45.084 45.100 0.068 0.000 0.676 96 G HN 0.231 8.576 8.290 0.091 0.000 0.488 97 E N -2.476 117.713 120.200 -0.018 0.000 2.555 97 E HA -0.073 nan 4.350 nan 0.000 0.107 97 E C -1.321 175.237 176.600 -0.070 0.000 0.837 97 E CA 0.050 56.426 56.400 -0.041 0.000 1.480 97 E CB 0.073 29.763 29.700 -0.017 0.000 0.977 97 E HN -0.031 8.167 8.360 -0.020 0.149 0.367 102 Y N 0.209 120.543 120.300 0.056 0.000 2.717 102 Y HA 0.160 nan 4.550 nan 0.000 0.329 102 Y C -1.098 174.843 175.900 0.068 0.000 1.017 102 Y CA -2.485 55.655 58.100 0.066 0.000 1.275 102 Y CB -1.209 37.196 38.460 -0.092 0.000 1.109 102 Y HN -0.275 7.897 8.280 -0.179 0.000 0.511 103 W N 2.427 123.726 121.300 -0.002 0.000 2.251 103 W HA 0.040 nan 4.660 nan 0.000 0.329 103 W C 0.065 176.475 176.519 -0.182 0.000 1.234 103 W CA -1.228 56.043 57.345 -0.123 0.000 1.228 103 W CB 0.397 29.710 29.460 -0.245 0.000 1.135 103 W HN -0.382 8.348 8.180 0.916 0.000 0.576 104 G N 0.189 109.011 108.800 0.037 0.000 2.494 104 G HA2 0.127 nan 3.960 nan 0.000 0.270 104 G HA3 0.127 nan 3.960 nan 0.000 0.270 104 G C -1.343 173.516 174.900 -0.068 0.000 1.423 104 G CA -0.688 44.393 45.100 -0.031 0.000 1.055 104 G HN -0.393 7.922 8.290 0.041 0.000 0.536 105 Q N -0.210 119.580 119.800 -0.017 0.000 1.984 105 Q HA -0.152 nan 4.340 nan 0.000 0.196 105 Q C 0.123 176.216 176.000 0.155 0.000 0.975 105 Q CA 0.309 56.118 55.803 0.011 0.000 0.827 105 Q CB 0.466 29.214 28.738 0.017 0.000 0.894 105 Q HN 0.070 8.423 8.270 -0.009 -0.089 0.438 106 G N -3.980 104.959 108.800 0.231 0.000 2.841 106 G HA2 -0.181 nan 3.960 nan 0.000 0.684 106 G HA3 -0.181 nan 3.960 nan 0.000 0.684 106 G C -1.489 173.540 174.900 0.215 0.000 1.273 106 G CA -0.942 44.374 45.100 0.359 0.000 0.811 106 G HN -0.556 7.824 8.290 0.150 0.000 0.631 107 T N 2.903 117.591 114.554 0.223 0.000 2.856 107 T HA 0.301 nan 4.350 nan 0.000 0.283 107 T C -0.758 174.037 174.700 0.158 0.000 1.008 107 T CA -0.913 61.291 62.100 0.174 0.000 0.997 107 T CB 2.650 71.634 68.868 0.193 0.000 0.992 107 T HN -0.299 8.113 8.240 0.287 0.000 0.454 108 T N 6.001 120.614 114.554 0.099 0.000 2.756 108 T HA 0.590 nan 4.350 nan 0.000 0.290 108 T C -0.503 174.247 174.700 0.083 0.000 0.985 108 T CA -0.219 61.919 62.100 0.062 0.000 0.955 108 T CB 0.418 69.296 68.868 0.015 0.000 0.930 108 T HN 0.303 8.592 8.240 0.082 0.000 0.451 109 V N 2.146 122.138 119.914 0.129 0.000 2.863 109 V HA 0.822 nan 4.120 nan 0.000 0.307 109 V C -1.038 175.115 176.094 0.099 0.000 1.061 109 V CA -2.915 59.470 62.300 0.142 0.000 1.024 109 V CB 1.004 32.974 31.823 0.245 0.000 1.049 109 V HN 0.733 9.007 8.190 0.141 0.000 0.471 110 T N 0.357 114.968 114.554 0.096 0.000 3.066 110 T HA 0.353 nan 4.350 nan 0.000 0.318 110 T C -1.095 173.677 174.700 0.120 0.000 0.979 110 T CA -0.861 61.299 62.100 0.100 0.000 1.025 110 T CB 0.613 69.527 68.868 0.077 0.000 1.002 110 T HN 0.234 8.531 8.240 0.095 0.000 0.453 111 V N 4.278 124.263 119.914 0.118 0.000 2.352 111 V HA 0.327 nan 4.120 nan 0.000 0.253 111 V C -0.634 175.532 176.094 0.119 0.000 1.083 111 V CA -0.198 62.166 62.300 0.108 0.000 0.993 111 V CB -1.947 29.932 31.823 0.093 0.000 1.111 111 V HN 0.478 8.736 8.190 0.113 0.000 0.490 112 S N 6.626 122.411 115.700 0.142 0.000 2.548 112 S HA 0.323 nan 4.470 nan 0.000 0.276 112 S C -0.579 174.089 174.600 0.112 0.000 1.129 112 S CA -1.574 56.719 58.200 0.155 0.000 0.931 112 S CB 2.721 66.108 63.200 0.313 0.000 1.068 112 S HN -0.007 8.387 8.310 0.140 0.000 0.480 113 S N 5.893 121.618 115.700 0.042 0.000 2.461 113 S HA -0.030 nan 4.470 nan 0.000 0.228 113 S C 0.449 175.038 174.600 -0.019 0.000 1.005 113 S CA 0.460 58.667 58.200 0.011 0.000 0.942 113 S CB -0.010 63.181 63.200 -0.015 0.000 0.776 113 S HN 0.314 8.637 8.310 0.022 0.000 0.514 114 A N 2.626 125.390 122.820 -0.092 0.000 2.475 114 A HA -0.114 nan 4.320 nan 0.000 0.239 114 A C -1.299 176.274 177.584 -0.018 0.000 1.087 114 A CA 0.410 52.314 52.037 -0.221 0.000 0.779 114 A CB 0.614 19.131 19.000 -0.806 0.000 1.036 114 A HN -0.771 7.282 8.150 -0.098 0.039 0.506 115 K N 0.272 120.662 120.400 -0.017 0.000 2.130 115 K HA 0.111 nan 4.320 nan 0.000 0.268 115 K C -0.103 176.632 176.600 0.224 0.000 0.983 115 K CA -0.927 55.417 56.287 0.095 0.000 0.893 115 K CB 1.241 33.770 32.500 0.048 0.000 1.066 115 K HN 0.103 8.288 8.250 -0.108 0.000 0.450 116 T N 5.335 120.031 114.554 0.237 0.000 2.759 116 T HA -0.049 nan 4.350 nan 0.000 0.273 116 T C -0.417 174.436 174.700 0.254 0.000 0.938 116 T CA 1.010 63.276 62.100 0.277 0.000 1.197 116 T CB -1.002 67.962 68.868 0.160 0.000 0.887 116 T HN 0.260 8.606 8.240 0.176 0.000 0.540 117 T N 5.225 119.974 114.554 0.325 0.000 2.756 117 T HA 0.452 nan 4.350 nan 0.000 0.290 117 T C -2.016 172.842 174.700 0.264 0.000 0.985 117 T CA -3.734 58.510 62.100 0.240 0.000 0.955 117 T CB 0.133 69.109 68.868 0.180 0.000 0.930 117 T HN -0.109 8.305 8.240 0.444 0.092 0.451 118 P HA 0.289 nan 4.420 nan 0.000 0.271 118 P C -1.519 175.829 177.300 0.081 0.000 1.216 118 P CA -2.006 61.206 63.100 0.188 0.000 0.771 118 P CB -0.460 31.333 31.700 0.154 0.000 0.864 119 P HA 0.107 nan 4.420 nan 0.000 0.323 119 P C -1.379 175.873 177.300 -0.080 0.000 1.319 119 P CA -0.717 62.379 63.100 -0.006 0.000 0.741 119 P CB 1.272 32.930 31.700 -0.070 0.000 1.545 120 S N -3.489 112.106 115.700 -0.175 0.000 2.543 120 S HA 0.235 nan 4.470 nan 0.000 0.271 120 S C -1.866 172.400 174.600 -0.556 0.000 1.148 120 S CA -0.320 57.658 58.200 -0.369 0.000 0.914 120 S CB 2.835 65.774 63.200 -0.436 0.000 1.096 120 S HN -0.305 7.918 8.310 -0.144 0.000 0.471 121 V N 3.410 123.016 119.914 -0.514 0.000 2.439 121 V HA 0.387 nan 4.120 nan 0.000 0.282 121 V C -1.012 174.811 176.094 -0.451 0.000 1.039 121 V CA -0.486 61.584 62.300 -0.384 0.000 0.913 121 V CB 0.626 32.328 31.823 -0.201 0.000 0.983 121 V HN 0.364 8.312 8.190 -0.403 0.000 0.460 122 Y N 4.943 125.258 120.300 0.026 0.000 2.402 122 Y HA 0.372 nan 4.550 nan 0.000 0.325 122 Y C -2.245 173.693 175.900 0.062 0.000 1.009 122 Y CA -4.204 53.921 58.100 0.042 0.000 1.278 122 Y CB 1.427 39.914 38.460 0.045 0.000 1.105 122 Y HN 0.748 8.894 8.280 -0.055 0.101 0.476 123 P HA 0.156 nan 4.420 nan 0.000 0.268 123 P C -1.322 176.083 177.300 0.175 0.000 1.204 123 P CA -0.018 63.193 63.100 0.185 0.000 0.768 123 P CB 0.373 32.165 31.700 0.154 0.000 0.842 124 L N 4.724 126.056 121.223 0.181 0.000 2.297 124 L HA 0.246 nan 4.340 nan 0.000 0.277 124 L C -1.167 175.765 176.870 0.103 0.000 1.040 124 L CA -1.067 53.857 54.840 0.139 0.000 0.867 124 L CB -0.771 41.381 42.059 0.154 0.000 1.244 124 L HN 0.130 8.494 8.230 0.224 0.000 0.433 125 A N 5.214 128.080 122.820 0.077 0.000 2.310 125 A HA 0.451 nan 4.320 nan 0.000 0.299 125 A C -1.886 175.721 177.584 0.038 0.000 1.147 125 A CA -2.874 49.193 52.037 0.051 0.000 0.818 125 A CB -0.147 18.880 19.000 0.045 0.000 1.096 125 A HN 0.123 8.320 8.150 0.078 0.000 0.495 126 P HA 0.014 nan 4.420 nan 0.000 0.270 126 P C 0.229 177.539 177.300 0.016 0.000 1.223 126 P CA -0.406 62.706 63.100 0.020 0.000 0.785 126 P CB 0.838 32.545 31.700 0.011 0.000 0.923 127 G N 0.272 109.081 108.800 0.014 0.000 3.284 127 G HA2 -0.167 nan 3.960 nan 0.000 0.251 127 G HA3 -0.167 nan 3.960 nan 0.000 0.251 127 G C -0.563 174.341 174.900 0.008 0.000 0.913 127 G CA -0.131 44.975 45.100 0.010 0.000 1.947 127 G HN 0.250 8.548 8.290 0.014 0.000 0.635 128 S N 1.872 117.576 115.700 0.008 0.000 4.158 128 S HA -0.554 nan 4.470 nan 0.000 0.538 128 S C 0.059 174.660 174.600 0.003 0.000 1.845 128 S CA 2.414 60.617 58.200 0.005 0.000 4.227 128 S CB -0.501 62.702 63.200 0.005 0.000 0.452 128 S HN 0.477 8.694 8.310 0.010 0.099 0.455 129 A N 0.737 123.559 122.820 0.003 0.000 6.082 129 A HA -0.290 nan 4.320 nan 0.000 0.269 129 A C -1.275 176.310 177.584 0.000 0.000 2.078 129 A CA 0.734 52.772 52.037 0.001 0.000 0.711 129 A CB -0.520 18.481 19.000 0.002 0.000 1.114 129 A HN -0.067 8.085 8.150 0.003 0.000 0.371 134 T N -1.467 113.083 114.554 -0.006 0.000 2.922 134 T HA 0.353 nan 4.350 nan 0.000 0.281 134 T C 0.507 175.203 174.700 -0.007 0.000 1.005 134 T CA -1.448 60.648 62.100 -0.006 0.000 0.982 134 T CB 2.396 71.261 68.868 -0.004 0.000 1.158 134 T HN 0.073 8.282 8.240 -0.005 0.028 0.566 135 N N 0.175 118.871 118.700 -0.006 0.000 2.857 135 N HA -0.270 nan 4.740 nan 0.000 0.242 135 N C -0.368 175.136 175.510 -0.009 0.000 0.983 135 N CA 1.288 54.334 53.050 -0.006 0.000 0.934 135 N CB -0.236 38.248 38.487 -0.005 0.000 1.115 135 N HN 0.529 8.905 8.380 -0.005 0.000 0.593 136 S N -7.666 108.028 115.700 -0.011 0.000 3.257 136 S HA -0.372 nan 4.470 nan 0.000 0.300 136 S C -0.876 173.712 174.600 -0.019 0.000 1.275 136 S CA 1.910 60.101 58.200 -0.014 0.000 1.023 136 S CB -1.022 62.170 63.200 -0.014 0.000 1.180 136 S HN 0.153 8.360 8.310 -0.010 0.097 0.660 137 M N 0.394 119.983 119.600 -0.018 0.000 1.998 137 M HA 0.177 nan 4.480 nan 0.000 0.289 137 M C -1.328 174.957 176.300 -0.025 0.000 0.886 137 M CA -1.310 53.976 55.300 -0.023 0.000 0.853 137 M CB 0.366 32.956 32.600 -0.017 0.000 1.462 137 M HN -0.775 7.441 8.290 -0.014 0.066 0.375 138 V N 5.717 125.610 119.914 -0.035 0.000 2.370 138 V HA 0.073 nan 4.120 nan 0.000 0.257 138 V C -0.226 175.836 176.094 -0.053 0.000 1.064 138 V CA -0.459 61.819 62.300 -0.036 0.000 0.975 138 V CB -1.301 30.500 31.823 -0.037 0.000 1.067 138 V HN 0.078 8.245 8.190 -0.039 0.000 0.485 139 T N 9.739 124.272 114.554 -0.036 0.000 2.851 139 T HA 0.208 nan 4.350 nan 0.000 0.298 139 T C -0.880 173.794 174.700 -0.045 0.000 0.977 139 T CA 0.541 62.616 62.100 -0.042 0.000 1.126 139 T CB 0.095 68.965 68.868 0.003 0.000 0.916 139 T HN 0.055 8.284 8.240 -0.019 0.000 0.529 140 L N 3.954 125.116 121.223 -0.102 0.000 2.260 140 L HA 0.827 nan 4.340 nan 0.000 0.265 140 L C -1.438 175.428 176.870 -0.008 0.000 1.015 140 L CA -1.760 53.027 54.840 -0.088 0.000 0.826 140 L CB 3.384 45.316 42.059 -0.213 0.000 1.373 140 L HN 0.273 8.294 8.230 -0.163 0.111 0.450 141 G N -3.225 105.650 108.800 0.124 0.000 2.660 141 G HA2 0.483 nan 3.960 nan 0.000 0.290 141 G HA3 0.483 nan 3.960 nan 0.000 0.290 141 G C -3.247 171.914 174.900 0.436 0.000 1.432 141 G CA -0.089 45.202 45.100 0.319 0.000 0.807 141 G HN -0.499 7.859 8.290 0.112 0.000 0.485 142 c N -0.482 118.373 118.600 0.424 0.000 2.783 142 c HA 0.905 nan 4.570 nan 0.000 0.312 142 c C -2.115 172.077 174.090 0.170 0.000 1.182 142 c CA -0.865 55.618 56.329 0.256 0.000 1.432 142 c CB 2.907 45.453 42.510 0.060 0.000 1.933 142 c HN 0.350 8.833 8.230 0.421 0.000 0.473 143 L N 7.135 128.442 121.223 0.141 0.000 2.313 143 L HA 0.764 nan 4.340 nan 0.000 0.283 143 L C -2.223 174.671 176.870 0.041 0.000 1.013 143 L CA -1.062 53.862 54.840 0.140 0.000 0.816 143 L CB 3.569 45.761 42.059 0.222 0.000 1.236 143 L HN 0.500 8.716 8.230 0.145 0.102 0.419 144 V N 2.909 122.840 119.914 0.029 0.000 2.326 144 V HA 0.657 nan 4.120 nan 0.000 0.281 144 V C -2.406 173.742 176.094 0.089 0.000 1.015 144 V CA -2.970 59.302 62.300 -0.047 0.000 0.823 144 V CB -0.377 31.347 31.823 -0.165 0.000 1.009 144 V HN 0.852 9.089 8.190 0.079 0.000 0.436 145 K N 7.645 128.094 120.400 0.081 0.000 2.324 145 K HA 0.575 nan 4.320 nan 0.000 0.253 145 K C -0.412 176.287 176.600 0.164 0.000 0.932 145 K CA -1.809 54.582 56.287 0.174 0.000 0.799 145 K CB 3.679 36.297 32.500 0.196 0.000 1.154 145 K HN 0.194 8.421 8.250 -0.038 0.000 0.425 146 G N 5.716 114.628 108.800 0.187 0.000 2.401 146 G HA2 -0.377 nan 3.960 nan 0.000 0.283 146 G HA3 -0.377 nan 3.960 nan 0.000 0.283 146 G C -1.753 173.250 174.900 0.170 0.000 1.117 146 G CA 0.417 45.597 45.100 0.134 0.000 1.051 146 G HN 0.160 8.569 8.290 0.198 0.000 0.510 147 Y N -3.211 117.130 120.300 0.068 0.000 2.442 147 Y HA 0.572 nan 4.550 nan 0.000 0.344 147 Y C -2.856 173.176 175.900 0.220 0.000 0.976 147 Y CA -3.419 54.664 58.100 -0.029 0.000 1.040 147 Y CB 2.124 40.347 38.460 -0.395 0.000 1.228 147 Y HN -0.545 7.750 8.280 0.024 0.000 0.451 148 F N 2.979 123.005 119.950 0.126 0.000 2.574 148 F HA 0.524 nan 4.527 nan 0.000 0.313 148 F C -2.658 173.359 175.800 0.362 0.000 1.130 148 F CA -2.981 55.132 58.000 0.190 0.000 0.936 148 F CB 4.176 43.224 39.000 0.081 0.000 1.219 148 F HN 0.795 9.216 8.300 0.404 0.122 0.445 149 P HA 0.217 nan 4.420 nan 0.000 0.341 149 P C -1.554 175.658 177.300 -0.146 0.000 1.349 149 P CA -1.049 61.479 63.100 -0.953 0.000 0.830 149 P CB 1.761 32.916 31.700 -0.909 0.000 1.986 150 E N -2.069 117.974 120.200 -0.261 0.000 2.267 150 E HA 0.359 nan 4.350 nan 0.000 0.258 150 E C -1.905 174.696 176.600 0.002 0.000 1.074 150 E CA -2.030 54.324 56.400 -0.077 0.000 0.915 150 E CB 0.763 30.228 29.700 -0.392 0.000 1.186 150 E HN 0.183 8.318 8.360 -0.375 0.000 0.439 151 P HA 0.571 nan 4.420 nan 0.000 0.330 151 P C -2.127 175.191 177.300 0.030 0.000 1.274 151 P CA -1.239 61.872 63.100 0.017 0.000 0.802 151 P CB 2.292 33.968 31.700 -0.039 0.000 1.384 152 V N -7.936 111.914 119.914 -0.107 0.000 3.012 152 V HA 0.446 nan 4.120 nan 0.000 0.307 152 V C -0.149 175.844 176.094 -0.169 0.000 1.166 152 V CA -1.705 60.483 62.300 -0.187 0.000 0.974 152 V CB 2.585 34.128 31.823 -0.466 0.000 1.040 152 V HN 0.141 8.265 8.190 -0.110 0.000 0.428 153 T N 6.759 121.220 114.554 -0.154 0.000 2.801 153 T HA 0.419 nan 4.350 nan 0.000 0.306 153 T C -0.879 173.706 174.700 -0.192 0.000 1.020 153 T CA -0.176 61.836 62.100 -0.146 0.000 0.948 153 T CB -0.388 68.415 68.868 -0.109 0.000 0.962 153 T HN 0.045 8.200 8.240 -0.142 0.000 0.465 163 S N -1.169 114.564 115.700 0.055 0.000 3.797 163 S HA -0.369 nan 4.470 nan 0.000 0.374 163 S C 0.709 175.319 174.600 0.017 0.000 0.970 163 S CA 1.092 59.301 58.200 0.015 0.000 1.177 163 S CB -1.400 61.805 63.200 0.009 0.000 0.891 163 S HN -0.322 8.222 8.310 0.054 -0.202 0.491 164 G N -0.465 108.352 108.800 0.028 0.000 2.205 164 G HA2 -0.438 nan 3.960 nan 0.000 0.269 164 G HA3 -0.438 nan 3.960 nan 0.000 0.269 164 G C 0.701 175.620 174.900 0.031 0.000 0.977 164 G CA 0.976 46.090 45.100 0.025 0.000 0.652 164 G HN 0.148 8.578 8.290 0.036 -0.119 0.539 165 S N 1.364 117.086 115.700 0.038 0.000 2.356 165 S HA -0.223 nan 4.470 nan 0.000 0.223 165 S C 0.756 175.371 174.600 0.025 0.000 1.032 165 S CA 2.513 60.728 58.200 0.024 0.000 1.005 165 S CB 0.455 63.670 63.200 0.024 0.000 0.867 165 S HN -0.574 7.559 8.310 0.046 0.204 0.449 166 L N 1.998 123.251 121.223 0.049 0.000 2.349 166 L HA 0.046 nan 4.340 nan 0.000 0.275 166 L C -0.779 176.115 176.870 0.039 0.000 1.115 166 L CA 0.424 55.281 54.840 0.028 0.000 0.820 166 L CB 0.277 42.346 42.059 0.017 0.000 1.135 166 L HN -0.678 7.599 8.230 0.080 0.000 0.445 167 S N 0.793 116.491 115.700 -0.003 0.000 2.865 167 S HA 0.043 nan 4.470 nan 0.000 0.229 167 S C 0.212 174.785 174.600 -0.044 0.000 0.759 167 S CA 0.219 58.411 58.200 -0.013 0.000 1.142 167 S CB 0.583 63.778 63.200 -0.009 0.000 1.380 167 S HN 0.096 8.393 8.310 -0.022 0.000 0.525 168 S N 3.063 118.729 115.700 -0.055 0.000 2.325 168 S HA 0.019 nan 4.470 nan 0.000 0.213 168 S C 1.009 175.560 174.600 -0.081 0.000 1.031 168 S CA 1.657 59.821 58.200 -0.060 0.000 0.984 168 S CB 0.277 63.442 63.200 -0.058 0.000 0.939 168 S HN -0.081 8.196 8.310 -0.056 0.000 0.438 172 H N 2.293 121.283 119.070 -0.134 0.000 2.917 172 H HA 0.333 nan 4.556 nan 0.000 0.279 172 H C -0.460 174.417 175.328 -0.752 0.000 1.211 172 H CA -0.484 55.360 56.048 -0.341 0.000 1.534 172 H CB 2.349 31.950 29.762 -0.268 0.000 1.581 172 H HN 0.386 8.638 8.280 -0.047 0.000 0.510 173 T N -0.787 113.530 114.554 -0.394 0.000 2.907 173 T HA 0.324 nan 4.350 nan 0.000 0.298 173 T C -0.628 173.799 174.700 -0.456 0.000 1.017 173 T CA -0.248 61.626 62.100 -0.377 0.000 1.118 173 T CB 0.412 69.178 68.868 -0.169 0.000 0.948 173 T HN 0.235 8.332 8.240 -0.239 0.000 0.531 174 F N 3.040 123.039 119.950 0.081 0.000 2.458 174 F HA 0.325 nan 4.527 nan 0.000 0.336 174 F C -1.723 174.114 175.800 0.062 0.000 1.114 174 F CA -3.092 54.954 58.000 0.077 0.000 0.987 174 F CB 0.553 39.603 39.000 0.083 0.000 1.130 174 F HN 0.362 8.619 8.300 -0.072 0.000 0.458 175 P HA -0.142 nan 4.420 nan 0.000 0.258 175 P C -1.000 176.406 177.300 0.175 0.000 1.172 175 P CA 0.171 63.368 63.100 0.161 0.000 0.762 175 P CB -0.078 31.708 31.700 0.144 0.000 0.764 176 A N 3.622 126.527 122.820 0.141 0.000 2.445 176 A HA 0.062 nan 4.320 nan 0.000 0.242 176 A C -0.991 176.748 177.584 0.258 0.000 1.075 176 A CA 0.115 52.266 52.037 0.190 0.000 0.777 176 A CB 1.013 20.058 19.000 0.075 0.000 1.013 176 A HN 0.199 8.402 8.150 0.088 0.000 0.493 177 V N 2.229 122.346 119.914 0.339 0.000 2.638 177 V HA 0.289 nan 4.120 nan 0.000 0.306 177 V C -1.613 174.612 176.094 0.219 0.000 1.052 177 V CA -1.113 61.355 62.300 0.280 0.000 0.885 177 V CB 3.555 35.465 31.823 0.145 0.000 0.999 177 V HN -0.221 8.171 8.190 0.337 0.000 0.424 178 L N 7.216 128.450 121.223 0.018 0.000 2.367 178 L HA 0.326 nan 4.340 nan 0.000 0.275 178 L C -1.180 175.596 176.870 -0.157 0.000 1.129 178 L CA 0.270 54.905 54.840 -0.342 0.000 0.839 178 L CB -0.237 41.565 42.059 -0.429 0.000 1.133 178 L HN 0.245 8.543 8.230 0.113 0.000 0.453 179 Q N 7.886 127.586 119.800 -0.167 0.000 2.589 179 Q HA 0.214 nan 4.340 nan 0.000 0.245 179 Q C -1.401 174.531 176.000 -0.114 0.000 0.931 179 Q CA -1.181 54.566 55.803 -0.095 0.000 0.730 179 Q CB 1.614 30.329 28.738 -0.039 0.000 1.315 179 Q HN 0.735 8.744 8.270 -0.236 0.120 0.469 184 L N 0.598 121.673 121.223 -0.247 0.000 2.436 184 L HA 0.252 nan 4.340 nan 0.000 0.268 184 L C -1.709 175.066 176.870 -0.159 0.000 0.974 184 L CA -0.205 54.557 54.840 -0.130 0.000 0.826 184 L CB 3.119 45.142 42.059 -0.059 0.000 1.291 184 L HN -0.942 6.968 8.230 -0.244 0.174 0.406 185 Y N 2.885 123.085 120.300 -0.166 0.000 2.376 185 Y HA 0.463 nan 4.550 nan 0.000 0.325 185 Y C -1.601 174.201 175.900 -0.163 0.000 1.199 185 Y CA -0.429 57.464 58.100 -0.345 0.000 1.206 185 Y CB 2.389 40.246 38.460 -1.004 0.000 1.229 185 Y HN -0.177 8.079 8.280 -0.040 0.000 0.480 186 T N 0.996 115.730 114.554 0.300 0.000 3.128 186 T HA 0.587 nan 4.350 nan 0.000 0.363 186 T C -2.123 172.759 174.700 0.303 0.000 1.610 186 T CA -0.182 62.123 62.100 0.342 0.000 1.126 186 T CB 1.587 70.581 68.868 0.209 0.000 1.416 186 T HN -0.103 8.351 8.240 0.356 0.000 0.480 187 L N 0.840 122.226 121.223 0.271 0.000 2.947 187 L HA 0.822 nan 4.340 nan 0.000 0.272 187 L C -2.951 174.057 176.870 0.230 0.000 1.071 187 L CA -1.472 53.512 54.840 0.239 0.000 0.987 187 L CB 2.765 44.974 42.059 0.250 0.000 1.577 187 L HN 0.910 9.296 8.230 0.261 0.000 0.373 188 S N -3.433 112.481 115.700 0.357 0.000 2.671 188 S HA 0.690 nan 4.470 nan 0.000 0.277 188 S C -2.226 172.633 174.600 0.432 0.000 1.165 188 S CA -1.127 57.311 58.200 0.396 0.000 0.822 188 S CB 3.153 66.606 63.200 0.421 0.000 1.150 188 S HN -0.051 8.546 8.310 0.478 0.000 0.479 189 S N -1.006 114.869 115.700 0.292 0.000 2.536 189 S HA 0.548 nan 4.470 nan 0.000 0.271 189 S C -2.161 172.639 174.600 0.334 0.000 1.134 189 S CA -1.762 56.492 58.200 0.090 0.000 0.897 189 S CB 1.174 64.401 63.200 0.047 0.000 1.094 189 S HN 0.033 8.537 8.310 0.324 0.000 0.473 190 S N 3.811 119.626 115.700 0.192 0.000 2.664 190 S HA 0.925 nan 4.470 nan 0.000 0.304 190 S C -1.897 172.733 174.600 0.050 0.000 1.099 190 S CA -2.056 56.267 58.200 0.205 0.000 1.003 190 S CB 2.870 66.217 63.200 0.246 0.000 1.092 190 S HN 0.316 8.469 8.310 -0.070 0.115 0.525 191 V N -0.060 119.767 119.914 -0.145 0.000 2.614 191 V HA 0.272 nan 4.120 nan 0.000 0.281 191 V C -1.557 174.390 176.094 -0.245 0.000 1.031 191 V CA -0.349 61.741 62.300 -0.351 0.000 0.899 191 V CB 2.857 34.086 31.823 -0.991 0.000 1.037 191 V HN 0.547 8.680 8.190 -0.094 0.000 0.456 192 T N 12.015 126.490 114.554 -0.133 0.000 2.752 192 T HA 0.305 nan 4.350 nan 0.000 0.295 192 T C -1.437 173.196 174.700 -0.112 0.000 0.923 192 T CA 1.153 63.201 62.100 -0.086 0.000 1.112 192 T CB -0.818 68.035 68.868 -0.024 0.000 0.884 192 T HN 0.175 8.354 8.240 -0.102 0.000 0.525 193 V N -0.190 119.659 119.914 -0.109 0.000 3.160 193 V HA 0.751 nan 4.120 nan 0.000 0.310 193 V C -2.577 173.477 176.094 -0.067 0.000 1.181 193 V CA -4.443 57.797 62.300 -0.100 0.000 1.047 193 V CB 2.061 33.804 31.823 -0.133 0.000 1.068 193 V HN -0.228 7.901 8.190 -0.102 0.000 0.441 194 P HA 0.259 nan 4.420 nan 0.000 0.272 194 P C 0.159 177.436 177.300 -0.039 0.000 1.223 194 P CA -0.514 62.562 63.100 -0.040 0.000 0.784 194 P CB 1.200 32.879 31.700 -0.034 0.000 0.923 195 S N 2.148 117.830 115.700 -0.030 0.000 2.351 195 S HA -0.382 nan 4.470 nan 0.000 0.220 195 S C 0.469 175.054 174.600 -0.024 0.000 1.035 195 S CA 2.858 61.042 58.200 -0.026 0.000 1.031 195 S CB -0.086 63.103 63.200 -0.019 0.000 0.928 195 S HN 0.309 8.517 8.310 -0.026 0.087 0.433 203 S N 0.599 116.295 115.700 -0.007 0.000 2.269 203 S HA -0.195 nan 4.470 nan 0.000 0.167 203 S C -0.057 174.540 174.600 -0.005 0.000 1.319 203 S CA 0.246 58.442 58.200 -0.006 0.000 2.086 203 S CB 0.739 63.934 63.200 -0.007 0.000 0.582 203 S HN -0.386 7.921 8.310 -0.010 -0.003 0.360 204 E N 1.461 121.657 120.200 -0.007 0.000 2.603 204 E HA -0.139 nan 4.350 nan 0.000 0.242 204 E C -0.126 176.471 176.600 -0.005 0.000 1.083 204 E CA 0.005 56.402 56.400 -0.005 0.000 0.950 204 E CB -0.590 29.105 29.700 -0.008 0.000 0.952 204 E HN -0.007 8.347 8.360 -0.009 0.000 0.498 205 T N -1.203 113.353 114.554 0.004 0.000 2.856 205 T HA -0.088 nan 4.350 nan 0.000 0.329 205 T C -0.325 174.386 174.700 0.018 0.000 1.094 205 T CA 0.015 62.123 62.100 0.013 0.000 1.112 205 T CB 0.573 69.455 68.868 0.023 0.000 1.009 205 T HN -0.281 7.962 8.240 0.006 0.000 0.550 206 V N 2.250 122.183 119.914 0.032 0.000 2.577 206 V HA 0.448 nan 4.120 nan 0.000 0.303 206 V C -0.955 175.228 176.094 0.148 0.000 1.042 206 V CA -0.427 61.908 62.300 0.058 0.000 0.872 206 V CB 2.993 34.798 31.823 -0.030 0.000 0.998 206 V HN 0.294 8.504 8.190 0.033 0.000 0.423 207 T N 2.878 117.562 114.554 0.216 0.000 2.932 207 T HA 0.642 nan 4.350 nan 0.000 0.289 207 T C -2.076 172.833 174.700 0.349 0.000 1.039 207 T CA -2.883 59.356 62.100 0.231 0.000 1.024 207 T CB 2.829 71.763 68.868 0.108 0.000 1.090 207 T HN 0.108 8.729 8.240 0.198 -0.262 0.496 208 c N 3.605 122.285 118.600 0.134 0.000 2.225 208 c HA 0.684 nan 4.570 nan 0.000 0.323 208 c C -1.354 172.579 174.090 -0.261 0.000 1.164 208 c CA -2.596 53.546 56.329 -0.313 0.000 1.565 208 c CB -0.522 41.802 42.510 -0.310 0.000 2.124 208 c HN 0.537 8.722 8.230 0.116 0.115 0.461 209 N N 9.046 127.579 118.700 -0.278 0.000 2.425 209 N HA 0.550 nan 4.740 nan 0.000 0.268 209 N C -1.940 173.421 175.510 -0.249 0.000 0.991 209 N CA -0.765 52.169 53.050 -0.193 0.000 0.931 209 N CB 0.664 39.083 38.487 -0.113 0.000 1.130 209 N HN 0.186 8.370 8.380 -0.328 0.000 0.493 210 V N -4.341 115.449 119.914 -0.207 0.000 3.114 210 V HA 0.993 nan 4.120 nan 0.000 0.308 210 V C -2.484 173.521 176.094 -0.149 0.000 1.168 210 V CA -2.606 59.567 62.300 -0.211 0.000 1.015 210 V CB 4.245 35.912 31.823 -0.260 0.000 1.050 210 V HN 0.822 8.911 8.190 -0.168 0.000 0.433 211 A N 0.256 122.995 122.820 -0.136 0.000 2.488 211 A HA 0.571 nan 4.320 nan 0.000 0.298 211 A C -2.891 174.670 177.584 -0.038 0.000 1.044 211 A CA -0.576 51.415 52.037 -0.078 0.000 0.693 211 A CB 2.993 21.954 19.000 -0.065 0.000 1.272 211 A HN 0.047 8.100 8.150 -0.161 0.000 0.402 212 H N 5.222 124.217 119.070 -0.126 0.000 2.787 212 H HA 0.384 nan 4.556 nan 0.000 0.275 212 H C -1.227 174.062 175.328 -0.064 0.000 1.183 212 H CA -4.065 51.917 56.048 -0.110 0.000 1.290 212 H CB 1.488 31.210 29.762 -0.065 0.000 1.438 212 H HN 0.001 8.324 8.280 0.072 0.000 0.487 213 P HA -0.296 nan 4.420 nan 0.000 0.214 213 P C -0.390 176.792 177.300 -0.197 0.000 1.172 213 P CA 2.027 65.058 63.100 -0.115 0.000 0.925 213 P CB 0.167 31.814 31.700 -0.087 0.000 0.793 214 A N -2.813 119.801 122.820 -0.344 0.000 3.026 214 A HA -0.092 nan 4.320 nan 0.000 0.272 214 A C -0.929 176.398 177.584 -0.429 0.000 1.782 214 A CA 0.243 52.078 52.037 -0.337 0.000 1.451 214 A CB -1.918 16.902 19.000 -0.299 0.000 1.081 214 A HN 0.110 8.034 8.150 -0.376 0.000 0.611 215 S N 0.132 115.696 115.700 -0.226 0.000 1.574 215 S HA -0.072 nan 4.470 nan 0.000 0.114 215 S C -0.777 173.802 174.600 -0.037 0.000 0.516 215 S CA 0.450 58.594 58.200 -0.093 0.000 1.633 215 S CB 1.024 64.223 63.200 -0.002 0.000 0.859 215 S HN 0.305 8.466 8.310 -0.166 0.050 0.309 216 S N 0.966 116.634 115.700 -0.053 0.000 3.797 216 S HA -0.375 nan 4.470 nan 0.000 0.374 216 S C -1.225 173.372 174.600 -0.005 0.000 0.970 216 S CA 0.931 59.114 58.200 -0.028 0.000 1.177 216 S CB -0.859 62.325 63.200 -0.026 0.000 0.891 216 S HN 0.006 8.143 8.310 -0.099 0.113 0.491 217 T N -2.061 112.501 114.554 0.014 0.000 3.336 217 T HA 0.283 nan 4.350 nan 0.000 0.384 217 T C -0.354 174.336 174.700 -0.017 0.000 1.704 217 T CA -1.949 60.158 62.100 0.012 0.000 1.334 217 T CB -0.252 68.640 68.868 0.041 0.000 1.131 217 T HN -0.478 7.778 8.240 0.028 0.000 0.684 218 K N 4.488 124.872 120.400 -0.027 0.000 2.322 218 K HA 0.411 nan 4.320 nan 0.000 0.283 218 K C -0.612 175.959 176.600 -0.047 0.000 1.042 218 K CA 0.346 56.607 56.287 -0.043 0.000 0.958 218 K CB 0.421 32.898 32.500 -0.038 0.000 0.984 218 K HN 0.095 8.333 8.250 -0.021 0.000 0.473 219 V N 5.465 125.339 119.914 -0.067 0.000 2.888 219 V HA 0.180 nan 4.120 nan 0.000 0.309 219 V C -2.063 173.985 176.094 -0.077 0.000 1.114 219 V CA -0.687 61.573 62.300 -0.067 0.000 0.940 219 V CB 4.100 35.875 31.823 -0.079 0.000 1.021 219 V HN 0.967 9.107 8.190 -0.083 0.000 0.426 220 D N 4.424 124.793 120.400 -0.052 0.000 2.505 220 D HA 0.406 nan 4.640 nan 0.000 0.250 220 D C -1.521 174.768 176.300 -0.018 0.000 1.164 220 D CA -0.641 53.335 54.000 -0.040 0.000 0.870 220 D CB 2.243 43.032 40.800 -0.019 0.000 1.160 220 D HN 0.113 8.460 8.370 -0.039 0.000 0.549 221 K N 4.137 124.527 120.400 -0.016 0.000 2.293 221 K HA 0.284 nan 4.320 nan 0.000 0.267 221 K C -1.232 175.410 176.600 0.069 0.000 1.010 221 K CA -2.028 54.271 56.287 0.020 0.000 0.875 221 K CB 1.617 34.123 32.500 0.010 0.000 1.106 221 K HN 0.420 8.539 8.250 -0.044 0.105 0.450 222 K N 6.744 127.184 120.400 0.066 0.000 2.310 222 K HA 0.145 nan 4.320 nan 0.000 0.290 222 K C -0.042 176.611 176.600 0.089 0.000 1.077 222 K CA -0.076 56.259 56.287 0.079 0.000 0.922 222 K CB 0.396 32.928 32.500 0.054 0.000 1.057 222 K HN 0.414 8.694 8.250 0.050 0.000 0.479 227 P HA 0.463 nan 4.420 nan 0.000 0.284 227 P C -1.058 176.254 177.300 0.021 0.000 1.287 227 P CA -0.843 62.270 63.100 0.022 0.000 0.824 227 P CB 1.196 32.905 31.700 0.015 0.000 1.180 228 R N 0.090 120.601 120.500 0.018 0.000 2.562 228 R HA 0.302 nan 4.340 nan 0.000 0.217 228 R C -0.137 176.171 176.300 0.013 0.000 1.234 228 R CA -0.501 55.609 56.100 0.016 0.000 1.027 228 R CB 0.930 31.238 30.300 0.014 0.000 1.525 228 R HN 0.327 8.607 8.270 0.017 0.000 0.527 236 G N 0.986 109.790 108.800 0.006 0.000 2.272 236 G HA2 -0.117 nan 3.960 nan 0.000 0.247 236 G HA3 -0.117 nan 3.960 nan 0.000 0.247 236 G C -0.395 174.509 174.900 0.006 0.000 1.272 236 G CA 0.295 45.399 45.100 0.006 0.000 0.921 236 G HN -0.336 7.857 8.290 0.007 0.101 0.495 237 C N 6.609 125.911 119.300 0.004 0.000 2.183 237 C HA 0.083 nan 4.460 nan 0.000 0.409 237 C C -0.039 174.953 174.990 0.004 0.000 1.022 237 C CA -1.979 57.041 59.018 0.003 0.000 1.367 237 C CB -1.979 25.762 27.740 0.001 0.000 1.650 237 C HN 0.080 8.313 8.230 0.004 0.000 0.499 238 K N 5.903 126.307 120.400 0.006 0.000 2.961 238 K HA 0.386 nan 4.320 nan 0.000 0.187 238 K C -1.842 174.762 176.600 0.007 0.000 1.110 238 K CA -1.094 55.198 56.287 0.007 0.000 0.968 238 K CB -0.137 32.370 32.500 0.011 0.000 1.287 238 K HN 0.126 8.380 8.250 0.006 0.000 0.578 239 P HA 0.179 nan 4.420 nan 0.000 0.291 239 P C -0.903 176.398 177.300 0.002 0.000 1.341 239 P CA 0.067 63.169 63.100 0.004 0.000 0.999 239 P CB 0.709 32.411 31.700 0.002 0.000 1.501 240 C N 1.936 121.235 119.300 -0.000 0.000 2.874 240 C HA 0.201 nan 4.460 nan 0.000 0.523 240 C C -0.681 174.307 174.990 -0.003 0.000 1.234 240 C CA -0.833 58.183 59.018 -0.004 0.000 1.485 240 C CB -2.648 25.087 27.740 -0.008 0.000 1.916 240 C HN -0.034 8.196 8.230 0.000 0.000 0.630 241 I N 2.915 123.486 120.570 0.002 0.000 2.312 241 I HA 0.299 nan 4.170 nan 0.000 0.290 241 I C -0.948 175.171 176.117 0.003 0.000 1.008 241 I CA 0.013 61.316 61.300 0.006 0.000 1.226 241 I CB -0.676 37.333 38.000 0.014 0.000 1.371 241 I HN -0.183 7.948 8.210 0.003 0.081 0.468 242 C N 6.950 126.250 119.300 -0.001 0.000 3.312 242 C HA 0.547 nan 4.460 nan 0.000 0.368 242 C C -1.084 173.905 174.990 -0.002 0.000 2.465 242 C CA -0.457 58.558 59.018 -0.005 0.000 1.359 242 C CB 2.717 30.447 27.740 -0.016 0.000 2.896 242 C HN 0.362 8.591 8.230 -0.002 0.000 0.470 243 T N 1.696 116.244 114.554 -0.010 0.000 4.111 243 T HA 0.002 nan 4.350 nan 0.000 0.346 243 T C -1.587 173.097 174.700 -0.027 0.000 0.893 243 T CA 0.590 62.684 62.100 -0.009 0.000 1.011 243 T CB 0.557 69.436 68.868 0.018 0.000 1.094 243 T HN -0.262 7.969 8.240 -0.015 0.000 0.467 244 V N 6.380 126.261 119.914 -0.054 0.000 2.446 244 V HA 0.173 nan 4.120 nan 0.000 0.276 244 V C -0.875 175.183 176.094 -0.061 0.000 1.030 244 V CA -1.913 60.344 62.300 -0.070 0.000 1.033 244 V CB -0.460 31.294 31.823 -0.115 0.000 0.993 244 V HN 0.394 8.544 8.190 -0.067 0.000 0.477 250 V N -0.957 118.884 119.914 -0.122 0.000 3.489 250 V HA 0.162 nan 4.120 nan 0.000 0.297 250 V C -0.392 175.581 176.094 -0.201 0.000 1.071 250 V CA -1.580 60.606 62.300 -0.190 0.000 1.074 250 V CB 0.761 32.350 31.823 -0.389 0.000 1.188 250 V HN -0.448 7.661 8.190 -0.135 0.000 0.458 251 S N -0.506 115.052 115.700 -0.237 0.000 2.626 251 S HA 0.007 nan 4.470 nan 0.000 0.257 251 S C -0.607 173.838 174.600 -0.259 0.000 1.288 251 S CA 0.511 58.621 58.200 -0.151 0.000 0.980 251 S CB 0.888 64.097 63.200 0.016 0.000 0.975 251 S HN 0.189 8.333 8.310 -0.277 0.000 0.577 252 S N -0.225 115.341 115.700 -0.222 0.000 2.677 252 S HA 0.120 nan 4.470 nan 0.000 0.283 252 S C -1.776 172.447 174.600 -0.629 0.000 1.159 252 S CA -0.396 57.573 58.200 -0.385 0.000 1.001 252 S CB 2.145 65.157 63.200 -0.313 0.000 1.032 252 S HN 0.017 8.244 8.310 -0.138 0.000 0.487 253 V N 3.924 123.474 119.914 -0.607 0.000 2.644 253 V HA 0.619 nan 4.120 nan 0.000 0.295 253 V C -2.129 173.427 176.094 -0.896 0.000 1.053 253 V CA -1.713 60.243 62.300 -0.573 0.000 0.987 253 V CB 2.111 33.780 31.823 -0.258 0.000 1.006 253 V HN 0.202 8.115 8.190 -0.461 0.000 0.472 254 F N 6.066 125.906 119.950 -0.183 0.000 2.536 254 F HA 0.389 nan 4.527 nan 0.000 0.322 254 F C -1.498 173.884 175.800 -0.696 0.000 1.144 254 F CA -1.782 55.996 58.000 -0.370 0.000 0.924 254 F CB 2.718 41.500 39.000 -0.364 0.000 1.181 254 F HN 0.169 8.311 8.300 -0.263 0.000 0.438 255 I N 3.200 123.601 120.570 -0.282 0.000 2.315 255 I HA 0.258 nan 4.170 nan 0.000 0.291 255 I C -1.531 174.535 176.117 -0.086 0.000 1.006 255 I CA -1.245 59.935 61.300 -0.199 0.000 1.265 255 I CB 1.106 39.097 38.000 -0.014 0.000 1.387 255 I HN 0.329 8.483 8.210 -0.093 0.000 0.475 256 F N 8.488 128.548 119.950 0.183 0.000 2.469 256 F HA 0.506 nan 4.527 nan 0.000 0.332 256 F C -2.339 173.499 175.800 0.064 0.000 1.103 256 F CA -3.939 54.130 58.000 0.115 0.000 0.979 256 F CB 0.571 39.619 39.000 0.080 0.000 1.137 256 F HN 0.116 8.267 8.300 -0.064 0.110 0.463 257 P HA 0.161 nan 4.420 nan 0.000 0.272 257 P C -2.279 174.918 177.300 -0.171 0.000 1.223 257 P CA -1.047 62.045 63.100 -0.014 0.000 0.784 257 P CB -0.675 31.028 31.700 0.005 0.000 0.923 258 P HA 0.084 nan 4.420 nan 0.000 0.274 258 P C -1.775 175.300 177.300 -0.375 0.000 1.231 258 P CA -0.628 62.247 63.100 -0.376 0.000 0.790 258 P CB 1.129 32.532 31.700 -0.494 0.000 0.951 259 K N 3.497 123.744 120.400 -0.255 0.000 2.451 259 K HA 0.148 nan 4.320 nan 0.000 0.280 259 K C -0.514 175.941 176.600 -0.242 0.000 1.020 259 K CA -1.967 54.197 56.287 -0.205 0.000 1.008 259 K CB -0.160 32.258 32.500 -0.136 0.000 0.917 259 K HN 0.065 8.279 8.250 -0.214 -0.092 0.478 260 P HA -0.250 nan 4.420 nan 0.000 0.217 260 P C 0.426 177.643 177.300 -0.139 0.000 1.151 260 P CA 2.862 65.852 63.100 -0.183 0.000 0.849 260 P CB 0.040 31.671 31.700 -0.115 0.000 0.787 261 K N -4.102 116.234 120.400 -0.106 0.000 2.147 261 K HA -0.288 nan 4.320 nan 0.000 0.205 261 K C 1.485 178.034 176.600 -0.085 0.000 1.049 261 K CA 3.095 59.340 56.287 -0.070 0.000 0.936 261 K CB -0.763 31.709 32.500 -0.047 0.000 0.722 261 K HN 0.077 8.246 8.250 -0.104 0.018 0.446 262 D N -2.032 118.281 120.400 -0.144 0.000 2.123 262 D HA -0.150 nan 4.640 nan 0.000 0.200 262 D C 1.245 177.364 176.300 -0.301 0.000 0.976 262 D CA 2.611 56.496 54.000 -0.192 0.000 0.831 262 D CB -0.150 40.517 40.800 -0.222 0.000 0.974 262 D HN -0.255 7.891 8.370 -0.160 0.128 0.469 263 T N -0.774 113.600 114.554 -0.300 0.000 3.160 263 T HA 0.032 nan 4.350 nan 0.000 0.257 263 T C 1.130 175.818 174.700 -0.019 0.000 1.147 263 T CA 2.054 63.981 62.100 -0.288 0.000 1.064 263 T CB -0.086 68.588 68.868 -0.323 0.000 0.949 263 T HN -0.508 7.563 8.240 -0.281 0.000 0.526 264 L N -0.873 120.363 121.223 0.022 0.000 2.519 264 L HA 0.144 nan 4.340 nan 0.000 0.194 264 L C -0.306 176.680 176.870 0.195 0.000 1.072 264 L CA 0.290 55.228 54.840 0.164 0.000 0.845 264 L CB 1.077 43.184 42.059 0.080 0.000 1.138 264 L HN -0.892 7.102 8.230 -0.056 0.202 0.487 265 L N -0.056 121.233 121.223 0.110 0.000 2.500 265 L HA -0.138 nan 4.340 nan 0.000 0.272 265 L C 1.279 178.281 176.870 0.220 0.000 1.149 265 L CA 0.450 55.350 54.840 0.099 0.000 0.897 265 L CB 0.282 42.365 42.059 0.040 0.000 1.178 265 L HN -0.142 8.118 8.230 0.049 0.000 0.473 266 I N 5.117 125.775 120.570 0.147 0.000 2.264 266 I HA -0.477 nan 4.170 nan 0.000 0.248 266 I C 0.946 177.103 176.117 0.067 0.000 1.111 266 I CA 3.084 64.413 61.300 0.049 0.000 1.382 266 I CB -0.745 37.195 38.000 -0.100 0.000 1.060 266 I HN 0.418 8.672 8.210 0.073 0.000 0.418 267 T N -6.135 108.455 114.554 0.061 0.000 3.035 267 T HA -0.110 nan 4.350 nan 0.000 0.268 267 T C 0.361 175.107 174.700 0.077 0.000 1.109 267 T CA 0.885 63.012 62.100 0.045 0.000 1.119 267 T CB -0.323 68.553 68.868 0.014 0.000 0.900 267 T HN -0.404 7.864 8.240 0.047 0.000 0.503 268 V N 3.941 123.921 119.914 0.110 0.000 2.509 268 V HA 0.149 nan 4.120 nan 0.000 0.284 268 V C -0.672 175.458 176.094 0.061 0.000 1.047 268 V CA -0.431 61.901 62.300 0.054 0.000 0.952 268 V CB 1.221 33.044 31.823 -0.000 0.000 0.988 268 V HN -0.571 7.548 8.190 0.142 0.156 0.469 269 T N 1.960 116.513 114.554 -0.002 0.000 2.781 269 T HA 0.421 nan 4.350 nan 0.000 0.305 269 T C -1.723 172.880 174.700 -0.162 0.000 1.001 269 T CA -4.279 57.796 62.100 -0.042 0.000 0.950 269 T CB -0.281 68.589 68.868 0.003 0.000 0.955 269 T HN 0.187 8.420 8.240 -0.011 0.000 0.471 270 P HA -0.088 nan 4.420 nan 0.000 0.257 270 P C -1.034 176.115 177.300 -0.251 0.000 1.227 270 P CA -0.181 62.736 63.100 -0.306 0.000 0.981 270 P CB -0.169 31.288 31.700 -0.405 0.000 1.044 271 K N 2.630 122.896 120.400 -0.223 0.000 2.205 271 K HA 0.379 nan 4.320 nan 0.000 0.279 271 K C -0.500 175.947 176.600 -0.255 0.000 1.027 271 K CA -0.639 55.513 56.287 -0.226 0.000 0.932 271 K CB 1.060 33.462 32.500 -0.163 0.000 1.032 271 K HN -0.257 7.873 8.250 -0.200 0.000 0.466 272 V N 5.852 125.566 119.914 -0.332 0.000 2.398 272 V HA 0.339 nan 4.120 nan 0.000 0.286 272 V C -1.323 174.727 176.094 -0.073 0.000 1.026 272 V CA -1.072 61.070 62.300 -0.263 0.000 0.868 272 V CB 1.015 32.555 31.823 -0.473 0.000 0.982 272 V HN 0.585 8.527 8.190 -0.413 0.000 0.443 273 T N 6.498 121.138 114.554 0.142 0.000 2.936 273 T HA 0.436 nan 4.350 nan 0.000 0.282 273 T C -2.010 172.924 174.700 0.390 0.000 1.003 273 T CA -2.163 60.104 62.100 0.278 0.000 1.005 273 T CB 2.256 71.244 68.868 0.200 0.000 1.097 273 T HN 0.056 8.367 8.240 0.120 0.000 0.532 274 c N 5.278 124.062 118.600 0.307 0.000 3.008 274 c HA 0.415 nan 4.570 nan 0.000 0.405 274 c C -2.111 172.068 174.090 0.150 0.000 1.046 274 c CA -0.430 55.961 56.329 0.103 0.000 1.249 274 c CB 0.945 43.420 42.510 -0.059 0.000 1.656 274 c HN 0.105 8.511 8.230 0.293 0.000 0.517 275 V N 8.814 128.764 119.914 0.061 0.000 2.735 275 V HA 0.667 nan 4.120 nan 0.000 0.310 275 V C -2.204 173.995 176.094 0.175 0.000 1.061 275 V CA -1.815 60.576 62.300 0.152 0.000 0.913 275 V CB 4.731 36.639 31.823 0.142 0.000 1.005 275 V HN 0.435 8.565 8.190 -0.101 0.000 0.428 276 V N 3.905 123.982 119.914 0.272 0.000 2.863 276 V HA 0.713 nan 4.120 nan 0.000 0.307 276 V C -1.420 174.780 176.094 0.177 0.000 1.061 276 V CA -1.514 60.897 62.300 0.184 0.000 1.024 276 V CB 0.360 32.342 31.823 0.264 0.000 1.049 276 V HN -0.042 8.377 8.190 0.381 0.000 0.471 277 V N 0.191 120.182 119.914 0.128 0.000 3.054 277 V HA 0.401 nan 4.120 nan 0.000 0.227 277 V C -0.173 175.988 176.094 0.110 0.000 1.252 277 V CA 1.427 63.803 62.300 0.127 0.000 1.279 277 V CB 1.844 33.764 31.823 0.162 0.000 1.118 277 V HN 0.365 8.594 8.190 0.065 0.000 0.504 278 D N 2.268 122.718 120.400 0.083 0.000 2.545 278 D HA 0.068 nan 4.640 nan 0.000 0.227 278 D C -1.126 175.246 176.300 0.120 0.000 1.150 278 D CA 0.721 54.765 54.000 0.073 0.000 1.046 278 D CB -1.889 38.927 40.800 0.028 0.000 1.098 278 D HN -0.380 8.025 8.370 0.060 0.000 0.502 279 I N 2.264 122.944 120.570 0.184 0.000 2.406 279 I HA 0.158 nan 4.170 nan 0.000 0.290 279 I C -0.717 175.598 176.117 0.329 0.000 0.999 279 I CA -2.230 59.235 61.300 0.276 0.000 1.124 279 I CB 1.649 39.867 38.000 0.364 0.000 1.289 279 I HN -0.313 7.968 8.210 0.176 0.035 0.441 280 S N 7.929 123.798 115.700 0.282 0.000 2.590 280 S HA 0.224 nan 4.470 nan 0.000 0.282 280 S C 0.024 174.887 174.600 0.438 0.000 1.136 280 S CA -1.182 57.178 58.200 0.268 0.000 1.030 280 S CB 1.317 64.607 63.200 0.150 0.000 1.195 280 S HN 0.057 8.507 8.310 0.232 0.000 0.506 281 K N 1.413 122.011 120.400 0.329 0.000 3.100 281 K HA -0.004 nan 4.320 nan 0.000 0.256 281 K C -1.183 175.506 176.600 0.149 0.000 1.146 281 K CA 0.694 57.161 56.287 0.300 0.000 1.233 281 K CB -0.708 31.933 32.500 0.235 0.000 1.226 281 K HN 0.262 8.645 8.250 0.222 0.000 0.442 282 D N -1.842 118.637 120.400 0.132 0.000 2.259 282 D HA -0.027 nan 4.640 nan 0.000 0.301 282 D C -0.382 175.956 176.300 0.064 0.000 1.149 282 D CA 0.235 54.283 54.000 0.081 0.000 1.012 282 D CB 0.390 41.238 40.800 0.081 0.000 1.797 282 D HN -0.634 7.726 8.370 0.177 0.117 0.513 283 D N 3.481 123.939 120.400 0.097 0.000 2.455 283 D HA 0.028 nan 4.640 nan 0.000 0.265 283 D C -0.674 175.638 176.300 0.020 0.000 1.284 283 D CA 0.032 54.082 54.000 0.083 0.000 0.944 283 D CB 0.132 41.024 40.800 0.155 0.000 1.121 283 D HN 0.024 8.475 8.370 0.135 0.000 0.525 284 P HA -0.070 nan 4.420 nan 0.000 0.302 284 P C -0.329 176.952 177.300 -0.031 0.000 1.301 284 P CA -0.053 63.027 63.100 -0.033 0.000 0.770 284 P CB 0.558 32.236 31.700 -0.037 0.000 1.458 285 E N -1.251 118.935 120.200 -0.023 0.000 2.463 285 E HA -0.106 nan 4.350 nan 0.000 0.201 285 E C 1.795 178.427 176.600 0.054 0.000 1.045 285 E CA 1.275 57.682 56.400 0.012 0.000 0.872 285 E CB -0.173 29.536 29.700 0.014 0.000 0.797 285 E HN 0.447 8.791 8.360 -0.027 0.000 0.538 286 V N -5.437 114.457 119.914 -0.033 0.000 0.413 286 V HA -0.504 nan 4.120 nan 0.000 0.087 286 V C -0.911 175.086 176.094 -0.162 0.000 2.753 286 V CA 1.842 64.053 62.300 -0.149 0.000 3.809 286 V CB -1.177 30.604 31.823 -0.070 0.000 1.090 286 V HN 0.211 8.275 8.190 -0.063 0.088 1.133 287 Q N -2.966 116.852 119.800 0.030 0.000 2.401 287 Q HA -0.406 nan 4.340 nan 0.000 0.355 287 Q C -1.027 174.995 176.000 0.037 0.000 1.355 287 Q CA 0.724 56.559 55.803 0.054 0.000 0.971 287 Q CB -1.386 27.339 28.738 -0.023 0.000 1.102 287 Q HN -0.322 7.890 8.270 0.106 0.122 0.309 288 F N 1.821 121.783 119.950 0.020 0.000 2.399 288 F HA 0.369 nan 4.527 nan 0.000 0.342 288 F C -0.069 175.814 175.800 0.138 0.000 1.106 288 F CA -0.013 58.016 58.000 0.048 0.000 1.196 288 F CB 1.238 40.321 39.000 0.139 0.000 1.163 288 F HN 0.118 8.736 8.300 0.530 0.000 0.547 289 S N 1.832 117.669 115.700 0.228 0.000 2.649 289 S HA 0.275 nan 4.470 nan 0.000 0.274 289 S C -2.494 172.296 174.600 0.316 0.000 1.176 289 S CA -0.847 57.545 58.200 0.321 0.000 0.988 289 S CB 2.078 65.414 63.200 0.227 0.000 1.071 289 S HN 0.535 8.852 8.310 0.011 0.000 0.478 290 W N 0.424 121.878 121.300 0.256 0.000 2.509 290 W HA 0.298 nan 4.660 nan 0.000 0.351 290 W C -1.270 175.431 176.519 0.302 0.000 1.107 290 W CA -1.465 56.059 57.345 0.299 0.000 1.264 290 W CB 1.884 31.509 29.460 0.275 0.000 1.312 290 W HN 0.319 8.952 8.180 0.755 0.000 0.608 291 F N 0.189 120.310 119.950 0.284 0.000 2.500 291 F HA 0.255 nan 4.527 nan 0.000 0.349 291 F C -1.458 174.356 175.800 0.023 0.000 1.127 291 F CA -0.335 57.736 58.000 0.117 0.000 0.998 291 F CB 2.288 41.320 39.000 0.053 0.000 1.237 291 F HN 0.403 8.989 8.300 0.641 0.099 0.439 300 E N -1.335 118.203 120.200 -1.103 0.000 8.073 300 E HA -0.210 nan 4.350 nan 0.000 0.466 300 E C -2.802 173.591 176.600 -0.346 0.000 0.782 300 E CA 0.384 56.285 56.400 -0.832 0.000 1.366 300 E CB 0.070 29.334 29.700 -0.726 0.000 0.986 300 E HN -0.140 7.527 8.360 -1.155 0.000 0.263 301 V N 3.405 123.218 119.914 -0.168 0.000 3.264 301 V HA 0.172 nan 4.120 nan 0.000 0.294 301 V C -2.080 173.988 176.094 -0.043 0.000 1.429 301 V CA -1.155 60.998 62.300 -0.244 0.000 1.053 301 V CB 4.106 35.809 31.823 -0.199 0.000 1.128 301 V HN 0.100 8.261 8.190 -0.048 0.000 0.452 302 H N 2.326 121.407 119.070 0.018 0.000 2.846 302 H HA 0.303 nan 4.556 nan 0.000 0.278 302 H C 0.385 175.716 175.328 0.004 0.000 1.117 302 H CA -1.095 54.969 56.048 0.026 0.000 1.406 302 H CB -1.066 28.703 29.762 0.012 0.000 1.445 302 H HN 0.250 8.055 8.280 -0.793 0.000 0.469 303 T N 1.956 116.576 114.554 0.109 0.000 2.516 303 T HA -0.278 nan 4.350 nan 0.000 0.261 303 T C -0.066 174.607 174.700 -0.046 0.000 1.130 303 T CA 1.375 63.454 62.100 -0.035 0.000 1.193 303 T CB 0.179 69.036 68.868 -0.018 0.000 0.864 303 T HN 0.724 9.073 8.240 0.180 0.000 0.410 304 A N 1.078 123.896 122.820 -0.004 0.000 2.115 304 A HA -0.008 nan 4.320 nan 0.000 0.228 304 A C -1.066 176.515 177.584 -0.006 0.000 2.885 304 A CA -0.286 51.745 52.037 -0.010 0.000 1.924 304 A CB -0.460 18.513 19.000 -0.044 0.000 0.211 304 A HN -0.330 7.837 8.150 0.028 0.000 0.811 305 Q N -5.498 114.313 119.800 0.018 0.000 2.436 305 Q HA -0.419 nan 4.340 nan 0.000 0.264 305 Q C -0.418 175.584 176.000 0.003 0.000 1.093 305 Q CA 1.047 56.862 55.803 0.019 0.000 0.994 305 Q CB -3.283 25.461 28.738 0.010 0.000 1.434 305 Q HN 0.209 8.501 8.270 0.037 0.000 0.520 306 T N -2.409 112.140 114.554 -0.008 0.000 2.972 306 T HA -0.238 nan 4.350 nan 0.000 0.245 306 T C -0.793 173.875 174.700 -0.054 0.000 0.977 306 T CA 0.896 62.974 62.100 -0.037 0.000 1.266 306 T CB -1.266 67.563 68.868 -0.065 0.000 0.985 306 T HN -0.323 7.867 8.240 -0.003 0.048 0.605 307 Q N 4.031 123.800 119.800 -0.053 0.000 3.449 307 Q HA 0.424 nan 4.340 nan 0.000 0.272 307 Q C -1.955 174.017 176.000 -0.047 0.000 0.787 307 Q CA -1.341 54.417 55.803 -0.074 0.000 0.904 307 Q CB 0.634 29.356 28.738 -0.026 0.000 1.536 307 Q HN -0.325 7.914 8.270 -0.036 0.009 0.387 308 P HA -0.090 nan 4.420 nan 0.000 0.222 308 P C -1.347 175.948 177.300 -0.009 0.000 1.147 308 P CA 0.211 63.300 63.100 -0.018 0.000 0.790 308 P CB 0.269 31.964 31.700 -0.008 0.000 0.780 309 R N -2.905 117.584 120.500 -0.018 0.000 3.340 309 R HA -0.421 nan 4.340 nan 0.000 0.649 309 R C -0.519 175.809 176.300 0.046 0.000 0.241 309 R CA -0.003 56.102 56.100 0.007 0.000 1.993 309 R CB -1.791 28.507 30.300 -0.004 0.000 0.816 309 R HN -0.594 7.603 8.270 -0.050 0.043 0.640 310 E N -0.471 119.758 120.200 0.047 0.000 2.396 310 E HA -0.397 nan 4.350 nan 0.000 0.348 310 E C -1.487 175.210 176.600 0.163 0.000 0.669 310 E CA 1.657 58.097 56.400 0.067 0.000 1.277 310 E CB 0.012 29.550 29.700 -0.269 0.000 0.570 310 E HN 0.266 8.645 8.360 0.031 0.000 0.433 311 E N 4.435 124.840 120.200 0.342 0.000 2.255 311 E HA 0.086 nan 4.350 nan 0.000 0.256 311 E C -1.322 175.457 176.600 0.300 0.000 0.887 311 E CA -1.566 54.964 56.400 0.217 0.000 0.782 311 E CB 1.883 31.602 29.700 0.032 0.000 1.214 311 E HN 0.081 8.823 8.360 0.467 -0.102 0.417 312 Q N 4.297 124.262 119.800 0.276 0.000 2.364 312 Q HA -0.239 nan 4.340 nan 0.000 0.263 312 Q C -0.979 174.971 176.000 -0.083 0.000 1.276 312 Q CA 0.775 56.596 55.803 0.030 0.000 0.923 312 Q CB -1.121 27.652 28.738 0.059 0.000 1.477 312 Q HN 0.467 8.901 8.270 0.274 0.000 0.484 313 F N 5.957 125.855 119.950 -0.086 0.000 2.270 313 F HA -0.112 nan 4.527 nan 0.000 0.189 313 F C 0.151 175.911 175.800 -0.067 0.000 0.694 313 F CA -0.067 57.908 58.000 -0.042 0.000 1.083 313 F CB 0.697 39.694 39.000 -0.004 0.000 2.229 313 F HN 0.015 8.287 8.300 0.111 0.095 0.686 318 T N -1.595 112.874 114.554 -0.142 0.000 2.901 318 T HA 0.486 nan 4.350 nan 0.000 0.293 318 T C -1.006 173.603 174.700 -0.151 0.000 1.084 318 T CA -1.333 60.649 62.100 -0.198 0.000 1.008 318 T CB 2.761 71.618 68.868 -0.018 0.000 1.170 318 T HN -0.832 7.383 8.240 -0.042 0.000 0.509 319 F N 1.524 121.582 119.950 0.180 0.000 2.139 319 F HA 0.221 nan 4.527 nan 0.000 0.273 319 F C -0.075 175.891 175.800 0.277 0.000 1.058 319 F CA -0.687 57.451 58.000 0.230 0.000 1.149 319 F CB 1.222 40.315 39.000 0.156 0.000 1.739 319 F HN 0.113 8.438 8.300 0.041 0.000 0.536 320 R N -1.986 118.825 120.500 0.518 0.000 2.879 320 R HA 0.084 nan 4.340 nan 0.000 0.291 320 R C -2.055 174.415 176.300 0.282 0.000 1.246 320 R CA -0.123 56.202 56.100 0.375 0.000 1.083 320 R CB 2.273 32.837 30.300 0.442 0.000 1.274 320 R HN 0.102 8.776 8.270 0.545 -0.077 0.393 321 V N 7.703 127.754 119.914 0.229 0.000 2.406 321 V HA 0.146 nan 4.120 nan 0.000 0.272 321 V C -1.019 175.070 176.094 -0.008 0.000 1.043 321 V CA -0.165 62.211 62.300 0.126 0.000 0.915 321 V CB 0.764 32.708 31.823 0.201 0.000 0.988 321 V HN 0.205 8.553 8.190 0.263 0.000 0.466 322 V N 6.528 126.389 119.914 -0.088 0.000 2.837 322 V HA 0.386 nan 4.120 nan 0.000 0.310 322 V C -0.855 175.017 176.094 -0.370 0.000 1.059 322 V CA -1.529 60.685 62.300 -0.142 0.000 1.004 322 V CB 1.112 32.927 31.823 -0.013 0.000 1.045 322 V HN 0.326 8.492 8.190 -0.039 0.000 0.465 323 S N 1.510 117.057 115.700 -0.255 0.000 2.488 323 S HA 0.081 nan 4.470 nan 0.000 0.151 323 S C -1.330 173.327 174.600 0.095 0.000 1.401 323 S CA -0.245 57.866 58.200 -0.147 0.000 1.221 323 S CB 0.719 63.760 63.200 -0.266 0.000 1.407 323 S HN 0.429 8.682 8.310 -0.095 0.000 0.406 324 A N 5.450 128.253 122.820 -0.027 0.000 3.056 324 A HA 0.187 nan 4.320 nan 0.000 0.274 324 A C -1.198 176.264 177.584 -0.202 0.000 1.661 324 A CA -1.007 50.983 52.037 -0.079 0.000 1.363 324 A CB -1.498 17.473 19.000 -0.050 0.000 1.139 324 A HN 0.265 8.384 8.150 -0.053 0.000 0.598 325 L N 2.526 123.495 121.223 -0.424 0.000 2.418 325 L HA 0.392 nan 4.340 nan 0.000 0.274 325 L C -2.007 174.617 176.870 -0.409 0.000 1.135 325 L CA -2.409 52.109 54.840 -0.537 0.000 0.870 325 L CB 1.068 42.467 42.059 -1.100 0.000 1.154 325 L HN -0.700 7.169 8.230 -0.525 0.046 0.462 326 P HA 0.575 nan 4.420 nan 0.000 0.276 326 P C -1.790 175.432 177.300 -0.130 0.000 1.252 326 P CA -0.626 62.370 63.100 -0.175 0.000 0.802 326 P CB 1.053 32.689 31.700 -0.106 0.000 1.035 327 I N 0.043 120.567 120.570 -0.076 0.000 3.004 327 I HA 0.243 nan 4.170 nan 0.000 0.305 327 I C -1.529 174.641 176.117 0.089 0.000 1.312 327 I CA -1.825 59.499 61.300 0.041 0.000 0.992 327 I CB 4.276 42.370 38.000 0.157 0.000 1.282 327 I HN -0.258 7.890 8.210 -0.103 0.000 0.449 328 M N 4.786 124.479 119.600 0.155 0.000 2.249 328 M HA 0.042 nan 4.480 nan 0.000 0.340 328 M C 0.683 177.148 176.300 0.276 0.000 1.166 328 M CA 0.778 56.207 55.300 0.215 0.000 1.115 328 M CB 0.380 33.076 32.600 0.160 0.000 1.606 328 M HN 0.502 8.882 8.290 0.149 0.000 0.448 329 H N 2.539 121.668 119.070 0.098 0.000 2.254 329 H HA -0.433 nan 4.556 nan 0.000 0.294 329 H C 2.179 177.623 175.328 0.194 0.000 1.071 329 H CA 3.924 60.049 56.048 0.127 0.000 1.228 329 H CB -0.184 29.639 29.762 0.102 0.000 1.358 329 H HN 0.519 9.226 8.280 0.711 0.000 0.495 330 Q N -2.316 117.674 119.800 0.316 0.000 2.290 330 Q HA -0.360 nan 4.340 nan 0.000 0.211 330 Q C 1.951 178.074 176.000 0.205 0.000 0.991 330 Q CA 2.940 58.875 55.803 0.220 0.000 0.893 330 Q CB -1.493 27.325 28.738 0.134 0.000 0.913 330 Q HN 0.557 9.007 8.270 0.300 0.000 0.428 331 D N 0.478 121.019 120.400 0.234 0.000 2.084 331 D HA -0.230 nan 4.640 nan 0.000 0.196 331 D C 1.681 178.147 176.300 0.277 0.000 0.985 331 D CA 3.129 57.261 54.000 0.220 0.000 0.826 331 D CB -0.521 40.431 40.800 0.255 0.000 0.978 331 D HN -0.634 7.734 8.370 0.253 0.153 0.456 332 W N 0.209 121.645 121.300 0.227 0.000 2.355 332 W HA -0.287 nan 4.660 nan 0.000 0.309 332 W C 1.527 178.129 176.519 0.138 0.000 1.206 332 W CA 2.827 60.310 57.345 0.231 0.000 1.284 332 W CB -0.213 29.340 29.460 0.155 0.000 1.145 332 W HN -0.734 7.765 8.180 0.531 0.000 0.502 333 L N -2.544 118.887 121.223 0.346 0.000 2.127 333 L HA -0.467 nan 4.340 nan 0.000 0.211 333 L C 1.244 178.144 176.870 0.050 0.000 1.089 333 L CA 2.610 57.577 54.840 0.211 0.000 0.757 333 L CB -0.394 41.835 42.059 0.284 0.000 0.899 333 L HN -0.512 8.010 8.230 0.485 0.000 0.434 334 N N -3.305 115.427 118.700 0.053 0.000 2.354 334 N HA -0.065 nan 4.740 nan 0.000 0.179 334 N C -0.442 175.038 175.510 -0.050 0.000 1.021 334 N CA 0.953 54.012 53.050 0.014 0.000 0.887 334 N CB 0.896 39.403 38.487 0.033 0.000 0.974 334 N HN -0.352 7.884 8.380 0.107 0.209 0.437 335 G N -2.504 106.228 108.800 -0.112 0.000 3.030 335 G HA2 -0.337 nan 3.960 nan 0.000 0.233 335 G HA3 -0.337 nan 3.960 nan 0.000 0.233 335 G C -1.425 173.404 174.900 -0.117 0.000 1.091 335 G CA -0.354 44.633 45.100 -0.188 0.000 1.113 335 G HN -0.824 7.263 8.290 -0.085 0.152 0.556 336 K N 0.009 120.360 120.400 -0.082 0.000 2.207 336 K HA 0.254 nan 4.320 nan 0.000 0.255 336 K C -0.464 176.051 176.600 -0.141 0.000 0.941 336 K CA -1.346 54.871 56.287 -0.117 0.000 0.825 336 K CB 2.546 34.948 32.500 -0.164 0.000 1.119 336 K HN -0.576 7.650 8.250 -0.040 0.000 0.430 337 E N 1.791 121.900 120.200 -0.151 0.000 2.392 337 E HA -0.103 nan 4.350 nan 0.000 0.256 337 E C -1.074 175.401 176.600 -0.208 0.000 1.145 337 E CA 0.418 56.792 56.400 -0.044 0.000 0.929 337 E CB 0.807 30.507 29.700 0.001 0.000 0.998 337 E HN -0.116 8.386 8.360 -0.133 -0.222 0.442 338 F N 0.254 120.335 119.950 0.219 0.000 2.931 338 F HA 0.095 nan 4.527 nan 0.000 0.375 338 F C -1.255 174.694 175.800 0.249 0.000 1.243 338 F CA -0.921 57.278 58.000 0.332 0.000 1.206 338 F CB 1.268 40.543 39.000 0.459 0.000 1.643 338 F HN 0.167 8.733 8.300 0.340 -0.062 0.593 339 K N 1.274 121.855 120.400 0.301 0.000 2.295 339 K HA 0.010 nan 4.320 nan 0.000 0.270 339 K C -0.712 175.868 176.600 -0.033 0.000 1.011 339 K CA -0.184 56.163 56.287 0.100 0.000 0.953 339 K CB 1.163 33.677 32.500 0.024 0.000 0.956 339 K HN -0.103 8.325 8.250 0.297 0.000 0.477 340 c N 2.673 121.088 118.600 -0.309 0.000 2.751 340 c HA 0.168 nan 4.570 nan 0.000 0.248 340 c C -0.592 173.231 174.090 -0.444 0.000 1.710 340 c CA -2.039 53.875 56.329 -0.691 0.000 1.676 340 c CB -1.160 40.779 42.510 -0.951 0.000 3.106 340 c HN 0.545 8.706 8.230 -0.240 -0.074 0.502 341 R N 2.947 123.297 120.500 -0.251 0.000 2.500 341 R HA -0.191 nan 4.340 nan 0.000 0.281 341 R C -1.612 174.519 176.300 -0.281 0.000 0.953 341 R CA 1.451 57.421 56.100 -0.216 0.000 1.108 341 R CB 0.606 30.832 30.300 -0.123 0.000 0.901 341 R HN -0.272 7.902 8.270 -0.160 0.000 0.410 342 V N -0.470 119.246 119.914 -0.331 0.000 2.971 342 V HA 0.626 nan 4.120 nan 0.000 0.309 342 V C -2.249 173.607 176.094 -0.396 0.000 1.130 342 V CA -2.762 59.255 62.300 -0.471 0.000 0.964 342 V CB 2.749 34.085 31.823 -0.811 0.000 1.029 342 V HN -0.279 7.756 8.190 -0.258 0.000 0.427 343 N N 2.666 121.107 118.700 -0.433 0.000 2.371 343 N HA 0.307 nan 4.740 nan 0.000 0.291 343 N C -2.009 173.215 175.510 -0.477 0.000 1.053 343 N CA -0.194 52.622 53.050 -0.390 0.000 0.870 343 N CB 2.924 41.299 38.487 -0.187 0.000 1.503 343 N HN 0.065 8.200 8.380 -0.408 0.000 0.485 344 S N 2.554 117.895 115.700 -0.598 0.000 2.740 344 S HA 0.133 nan 4.470 nan 0.000 0.300 344 S C -1.084 173.441 174.600 -0.125 0.000 1.147 344 S CA -1.362 56.586 58.200 -0.420 0.000 0.871 344 S CB 1.384 64.185 63.200 -0.666 0.000 1.173 344 S HN -0.107 7.841 8.310 -0.605 0.000 0.510 345 A N 3.198 125.996 122.820 -0.037 0.000 1.873 345 A HA -0.056 nan 4.320 nan 0.000 0.215 345 A C 0.524 178.160 177.584 0.086 0.000 1.186 345 A CA 1.956 54.007 52.037 0.022 0.000 0.616 345 A CB -0.345 18.666 19.000 0.019 0.000 0.823 345 A HN 0.530 8.648 8.150 -0.053 0.000 0.442 346 A N -1.262 121.649 122.820 0.151 0.000 2.015 346 A HA -0.162 nan 4.320 nan 0.000 0.219 346 A C 0.086 177.802 177.584 0.220 0.000 1.163 346 A CA 0.664 52.805 52.037 0.173 0.000 0.646 346 A CB 0.087 19.190 19.000 0.172 0.000 0.806 346 A HN -0.026 8.212 8.150 0.147 0.000 0.448 347 F N -2.000 117.927 119.950 -0.039 0.000 2.590 347 F HA -0.011 nan 4.527 nan 0.000 0.389 347 F C -0.700 175.070 175.800 -0.049 0.000 1.049 347 F CA -2.498 55.469 58.000 -0.055 0.000 1.199 347 F CB -0.473 38.481 39.000 -0.078 0.000 1.058 347 F HN -0.372 8.271 8.300 0.620 0.029 0.556 348 P HA 0.060 nan 4.420 nan 0.000 0.236 348 P C -1.625 175.680 177.300 0.009 0.000 1.177 348 P CA 0.737 63.837 63.100 0.001 0.000 0.773 348 P CB 0.680 32.348 31.700 -0.052 0.000 0.878 349 A N -2.195 120.646 122.820 0.034 0.000 2.547 349 A HA 0.158 nan 4.320 nan 0.000 0.298 349 A C -2.803 174.828 177.584 0.079 0.000 1.062 349 A CA -1.264 50.788 52.037 0.025 0.000 0.748 349 A CB 0.972 19.958 19.000 -0.023 0.000 1.288 349 A HN -0.405 7.721 8.150 0.061 0.062 0.396 350 P HA 0.065 nan 4.420 nan 0.000 0.252 350 P C -0.933 176.350 177.300 -0.028 0.000 1.694 350 P CA -0.195 62.913 63.100 0.015 0.000 1.163 350 P CB -1.862 29.810 31.700 -0.046 0.000 1.934 351 I N -0.793 119.788 120.570 0.019 0.000 2.836 351 I HA 0.026 nan 4.170 nan 0.000 0.285 351 I C -0.970 175.067 176.117 -0.133 0.000 1.174 351 I CA 0.285 61.547 61.300 -0.063 0.000 1.405 351 I CB 1.028 38.983 38.000 -0.074 0.000 1.385 351 I HN -0.384 7.897 8.210 0.157 0.023 0.594 352 E N 3.421 123.529 120.200 -0.153 0.000 2.388 352 E HA 0.174 nan 4.350 nan 0.000 0.280 352 E C -1.988 174.525 176.600 -0.146 0.000 1.019 352 E CA -0.870 55.417 56.400 -0.188 0.000 0.806 352 E CB 2.714 32.288 29.700 -0.211 0.000 1.246 352 E HN 0.069 8.349 8.360 -0.132 0.000 0.443 353 K N -1.831 118.486 120.400 -0.139 0.000 2.513 353 K HA 0.303 nan 4.320 nan 0.000 0.251 353 K C -1.320 175.278 176.600 -0.003 0.000 0.939 353 K CA -1.202 55.046 56.287 -0.065 0.000 0.793 353 K CB 1.979 34.448 32.500 -0.052 0.000 1.241 353 K HN -0.053 8.083 8.250 -0.191 0.000 0.431 354 T N -2.423 112.167 114.554 0.060 0.000 2.770 354 T HA 0.044 nan 4.350 nan 0.000 0.281 354 T C -1.848 172.984 174.700 0.219 0.000 0.981 354 T CA -0.950 61.248 62.100 0.164 0.000 0.955 354 T CB 1.428 70.376 68.868 0.133 0.000 1.060 354 T HN 0.163 8.424 8.240 0.036 0.000 0.531 358 K N -0.330 119.838 120.400 -0.387 0.000 2.719 358 K HA 0.059 nan 4.320 nan 0.000 0.281 358 K C -1.142 175.390 176.600 -0.114 0.000 0.991 358 K CA 0.111 56.044 56.287 -0.590 0.000 0.760 358 K CB 1.982 34.055 32.500 -0.712 0.000 1.438 358 K HN -0.510 7.656 8.250 -0.141 0.000 0.350 359 T N 0.499 115.028 114.554 -0.042 0.000 3.086 359 T HA 0.250 nan 4.350 nan 0.000 0.250 359 T C -0.756 174.006 174.700 0.104 0.000 1.074 359 T CA 0.023 62.136 62.100 0.023 0.000 0.988 359 T CB 0.357 69.182 68.868 -0.072 0.000 0.988 359 T HN 0.447 8.640 8.240 -0.078 0.000 0.530 360 K N -1.497 118.959 120.400 0.094 0.000 0.937 360 K HA -0.272 nan 4.320 nan 0.000 0.807 360 K C -0.346 176.471 176.600 0.362 0.000 2.012 360 K CA 0.021 56.411 56.287 0.172 0.000 1.378 360 K CB 0.027 32.623 32.500 0.160 0.000 2.580 360 K HN -0.371 7.819 8.250 -0.005 0.057 0.292 364 P HA -0.096 nan 4.420 nan 0.000 0.261 364 P C -0.934 176.543 177.300 0.294 0.000 1.183 364 P CA 0.153 63.443 63.100 0.317 0.000 0.761 364 P CB 0.309 32.096 31.700 0.145 0.000 0.785 365 R N 4.791 125.560 120.500 0.449 0.000 2.445 365 R HA 0.252 nan 4.340 nan 0.000 0.308 365 R C -1.241 175.324 176.300 0.441 0.000 0.961 365 R CA -1.582 54.728 56.100 0.350 0.000 0.862 365 R CB 3.133 33.612 30.300 0.298 0.000 1.144 365 R HN 0.155 8.695 8.270 0.639 0.113 0.447 366 A N 3.449 126.451 122.820 0.304 0.000 2.331 366 A HA 0.225 nan 4.320 nan 0.000 0.283 366 A C -2.025 175.657 177.584 0.162 0.000 1.142 366 A CA -3.136 49.070 52.037 0.283 0.000 0.812 366 A CB -0.369 18.734 19.000 0.171 0.000 1.074 366 A HN 0.220 8.501 8.150 0.219 0.000 0.497 367 P HA -0.030 nan 4.420 nan 0.000 0.276 367 P C -1.054 176.207 177.300 -0.065 0.000 1.230 367 P CA -0.510 62.614 63.100 0.039 0.000 0.776 367 P CB 0.758 32.305 31.700 -0.255 0.000 0.888 368 Q N 3.128 122.875 119.800 -0.088 0.000 2.224 368 Q HA -0.198 nan 4.340 nan 0.000 0.203 368 Q C 0.221 175.828 176.000 -0.656 0.000 0.970 368 Q CA -0.137 55.476 55.803 -0.316 0.000 0.865 368 Q CB -0.128 28.451 28.738 -0.265 0.000 0.922 368 Q HN 0.016 8.301 8.270 0.026 0.000 0.445 369 V N -0.957 118.660 119.914 -0.496 0.000 4.254 369 V HA -0.367 nan 4.120 nan 0.000 0.486 369 V C -1.657 174.111 176.094 -0.542 0.000 0.683 369 V CA 1.040 63.086 62.300 -0.423 0.000 1.904 369 V CB -0.416 31.235 31.823 -0.287 0.000 2.271 369 V HN -0.452 7.536 8.190 -0.285 0.032 0.503 370 Y N 7.075 127.353 120.300 -0.037 0.000 2.753 370 Y HA 0.395 nan 4.550 nan 0.000 0.324 370 Y C -0.944 174.960 175.900 0.007 0.000 1.147 370 Y CA -2.114 55.982 58.100 -0.007 0.000 1.173 370 Y CB 3.892 42.360 38.460 0.014 0.000 1.361 370 Y HN 0.149 8.281 8.280 -0.033 0.128 0.545 371 T N -2.699 112.009 114.554 0.258 0.000 2.971 371 T HA 0.554 nan 4.350 nan 0.000 0.304 371 T C -1.583 173.246 174.700 0.216 0.000 1.038 371 T CA -1.099 61.134 62.100 0.222 0.000 1.007 371 T CB 2.115 71.108 68.868 0.208 0.000 1.055 371 T HN -0.070 8.355 8.240 0.309 0.000 0.451 372 I N 3.602 124.303 120.570 0.219 0.000 2.439 372 I HA 0.542 nan 4.170 nan 0.000 0.285 372 I C -1.708 174.470 176.117 0.101 0.000 1.021 372 I CA -4.128 57.261 61.300 0.148 0.000 1.091 372 I CB 2.312 40.389 38.000 0.128 0.000 1.242 372 I HN 0.636 9.006 8.210 0.268 0.000 0.439 373 P HA 0.305 nan 4.420 nan 0.000 0.274 373 P C -1.964 175.168 177.300 -0.281 0.000 1.256 373 P CA -2.203 60.812 63.100 -0.142 0.000 0.795 373 P CB -1.045 30.666 31.700 0.018 0.000 1.038 374 P HA 0.026 nan 4.420 nan 0.000 0.262 374 P C -1.625 175.506 177.300 -0.283 0.000 1.182 374 P CA -0.603 62.232 63.100 -0.442 0.000 0.761 374 P CB -0.534 30.769 31.700 -0.661 0.000 0.795 375 P HA -0.061 nan 4.420 nan 0.000 0.271 375 P C -0.561 176.675 177.300 -0.107 0.000 1.233 375 P CA -0.471 62.562 63.100 -0.113 0.000 0.789 375 P CB 0.750 32.398 31.700 -0.086 0.000 0.951 376 K N 0.646 121.007 120.400 -0.066 0.000 2.009 376 K HA -0.197 nan 4.320 nan 0.000 0.210 376 K C 1.344 177.913 176.600 -0.051 0.000 1.049 376 K CA 2.249 58.508 56.287 -0.048 0.000 0.929 376 K CB -0.328 32.157 32.500 -0.024 0.000 0.714 376 K HN 0.374 8.593 8.250 -0.052 0.000 0.440 377 E N -2.608 117.564 120.200 -0.047 0.000 2.086 377 E HA -0.260 nan 4.350 nan 0.000 0.200 377 E C 0.439 177.006 176.600 -0.056 0.000 1.012 377 E CA 2.504 58.878 56.400 -0.044 0.000 0.812 377 E CB -0.371 29.304 29.700 -0.041 0.000 0.743 377 E HN 0.190 8.523 8.360 -0.045 0.000 0.453 382 A N -0.828 121.968 122.820 -0.041 0.000 2.288 382 A HA 0.049 nan 4.320 nan 0.000 0.216 382 A C -0.569 176.999 177.584 -0.026 0.000 1.199 382 A CA 0.057 52.081 52.037 -0.022 0.000 0.891 382 A CB 0.507 19.498 19.000 -0.016 0.000 0.923 382 A HN -0.007 8.114 8.150 -0.049 0.000 0.500 383 K N -1.003 119.371 120.400 -0.043 0.000 2.187 383 K HA -0.101 nan 4.320 nan 0.000 0.247 383 K C 0.383 176.961 176.600 -0.037 0.000 1.019 383 K CA -0.284 55.977 56.287 -0.043 0.000 0.893 383 K CB 0.892 33.357 32.500 -0.060 0.000 1.025 383 K HN -0.636 7.535 8.250 -0.056 0.045 0.500 384 D N 0.448 120.829 120.400 -0.031 0.000 2.084 384 D HA -0.208 nan 4.640 nan 0.000 0.196 384 D C 0.538 176.820 176.300 -0.030 0.000 0.985 384 D CA 2.696 56.684 54.000 -0.021 0.000 0.826 384 D CB 0.473 41.263 40.800 -0.018 0.000 0.978 384 D HN 0.252 8.603 8.370 -0.032 0.000 0.456 385 K N -3.577 116.793 120.400 -0.051 0.000 2.306 385 K HA 0.428 nan 4.320 nan 0.000 0.236 385 K C -0.991 175.540 176.600 -0.116 0.000 1.013 385 K CA -1.733 54.511 56.287 -0.072 0.000 0.857 385 K CB 3.141 35.601 32.500 -0.066 0.000 1.214 385 K HN -0.752 7.467 8.250 -0.051 0.000 0.449 386 V N -5.611 114.204 119.914 -0.165 0.000 3.160 386 V HA 0.654 nan 4.120 nan 0.000 0.310 386 V C -1.695 174.243 176.094 -0.260 0.000 1.181 386 V CA -2.835 59.323 62.300 -0.235 0.000 1.047 386 V CB 4.241 35.854 31.823 -0.351 0.000 1.068 386 V HN 0.821 8.916 8.190 -0.159 0.000 0.441 387 S N -0.024 115.512 115.700 -0.273 0.000 2.756 387 S HA 0.581 nan 4.470 nan 0.000 0.303 387 S C -1.000 173.441 174.600 -0.265 0.000 1.135 387 S CA -0.559 57.491 58.200 -0.249 0.000 1.066 387 S CB 1.162 64.267 63.200 -0.158 0.000 1.008 387 S HN -0.176 8.129 8.310 -0.277 -0.161 0.482 388 L N 5.776 126.802 121.223 -0.328 0.000 2.265 388 L HA 0.351 nan 4.340 nan 0.000 0.289 388 L C -0.975 175.868 176.870 -0.045 0.000 1.033 388 L CA -1.138 53.565 54.840 -0.229 0.000 0.814 388 L CB 0.197 42.067 42.059 -0.316 0.000 1.203 388 L HN 0.593 8.573 8.230 -0.416 0.000 0.423 389 T N 5.735 120.391 114.554 0.170 0.000 2.928 389 T HA 0.438 nan 4.350 nan 0.000 0.284 389 T C -2.097 172.921 174.700 0.530 0.000 1.008 389 T CA -1.304 61.023 62.100 0.377 0.000 1.057 389 T CB 2.044 71.126 68.868 0.357 0.000 1.018 389 T HN 0.046 8.358 8.240 0.120 0.000 0.493 390 c N 8.454 127.391 118.600 0.561 0.000 2.264 390 c HA 0.608 nan 4.570 nan 0.000 0.322 390 c C -1.042 173.108 174.090 0.101 0.000 1.210 390 c CA -1.974 54.491 56.329 0.226 0.000 1.539 390 c CB 0.087 42.506 42.510 -0.151 0.000 2.167 390 c HN 0.500 9.053 8.230 0.625 0.051 0.463 391 M N 10.307 129.941 119.600 0.057 0.000 2.261 391 M HA 0.413 nan 4.480 nan 0.000 0.349 391 M C -1.274 174.997 176.300 -0.048 0.000 1.305 391 M CA -0.747 54.476 55.300 -0.128 0.000 1.240 391 M CB 0.325 32.894 32.600 -0.052 0.000 1.394 391 M HN 0.057 8.429 8.290 0.136 0.000 0.438 392 I N 1.640 122.161 120.570 -0.080 0.000 2.365 392 I HA 0.560 nan 4.170 nan 0.000 0.291 392 I C -2.286 173.962 176.117 0.218 0.000 1.004 392 I CA -0.941 60.352 61.300 -0.012 0.000 1.311 392 I CB 1.063 38.987 38.000 -0.127 0.000 1.401 392 I HN 0.492 8.630 8.210 -0.122 0.000 0.491 393 T N 0.926 115.634 114.554 0.257 0.000 2.838 393 T HA 0.444 nan 4.350 nan 0.000 0.292 393 T C -0.974 173.925 174.700 0.331 0.000 1.113 393 T CA -1.691 60.613 62.100 0.340 0.000 1.008 393 T CB 3.075 72.061 68.868 0.198 0.000 1.259 393 T HN 0.106 8.419 8.240 0.122 0.000 0.520 394 D N -1.038 119.476 120.400 0.191 0.000 2.859 394 D HA -0.453 nan 4.640 nan 0.000 0.215 394 D C -0.999 175.403 176.300 0.170 0.000 1.253 394 D CA 1.440 55.508 54.000 0.114 0.000 0.673 394 D CB -2.680 38.180 40.800 0.100 0.000 0.941 394 D HN -0.026 8.455 8.370 0.185 0.000 0.394 395 F N -5.617 114.417 119.950 0.140 0.000 2.671 395 F HA 0.942 nan 4.527 nan 0.000 0.373 395 F C -2.079 173.856 175.800 0.226 0.000 1.122 395 F CA -2.467 55.560 58.000 0.045 0.000 1.082 395 F CB 2.740 41.568 39.000 -0.287 0.000 1.399 395 F HN -0.756 7.251 8.300 -0.489 0.000 0.509 396 F N -2.132 117.971 119.950 0.256 0.000 2.656 396 F HA 0.295 nan 4.527 nan 0.000 0.326 396 F C -3.006 173.053 175.800 0.432 0.000 1.109 396 F CA -1.185 56.949 58.000 0.222 0.000 1.086 396 F CB 3.253 42.371 39.000 0.196 0.000 1.324 396 F HN 0.130 8.707 8.300 0.462 0.000 0.511 397 P HA 0.341 nan 4.420 nan 0.000 0.325 397 P C -1.558 175.470 177.300 -0.453 0.000 1.298 397 P CA -0.979 61.553 63.100 -0.946 0.000 0.771 397 P CB 1.981 33.095 31.700 -0.976 0.000 1.389 398 E N -3.832 115.910 120.200 -0.763 0.000 2.463 398 E HA -0.342 nan 4.350 nan 0.000 0.201 398 E C -0.267 176.269 176.600 -0.107 0.000 1.045 398 E CA 2.000 58.156 56.400 -0.408 0.000 0.872 398 E CB -0.810 28.628 29.700 -0.435 0.000 0.797 398 E HN 0.315 8.065 8.360 -1.018 0.000 0.538 399 D N 0.335 120.698 120.400 -0.063 0.000 2.385 399 D HA -0.014 nan 4.640 nan 0.000 0.260 399 D C -1.635 174.696 176.300 0.053 0.000 1.326 399 D CA 1.061 55.067 54.000 0.010 0.000 1.023 399 D CB -1.344 39.505 40.800 0.081 0.000 1.083 399 D HN -0.349 7.871 8.370 -0.119 0.078 0.517 400 I N 1.898 122.445 120.570 -0.038 0.000 2.984 400 I HA 0.498 nan 4.170 nan 0.000 0.303 400 I C -3.046 173.009 176.117 -0.104 0.000 1.381 400 I CA -1.201 60.038 61.300 -0.101 0.000 0.988 400 I CB 3.951 41.729 38.000 -0.370 0.000 1.307 400 I HN -0.409 7.768 8.210 -0.055 0.000 0.460 401 T N 4.438 118.931 114.554 -0.102 0.000 2.916 401 T HA 0.422 nan 4.350 nan 0.000 0.305 401 T C -2.454 172.206 174.700 -0.067 0.000 1.119 401 T CA -1.234 60.829 62.100 -0.062 0.000 1.008 401 T CB 2.725 71.571 68.868 -0.038 0.000 1.129 401 T HN -0.058 8.116 8.240 -0.110 0.000 0.480 406 W N -0.654 120.239 121.300 -0.678 0.000 2.758 406 W HA 0.638 nan 4.660 nan 0.000 0.355 406 W C -1.087 175.323 176.519 -0.181 0.000 1.223 406 W CA -0.584 56.575 57.345 -0.310 0.000 1.182 406 W CB 1.926 31.247 29.460 -0.232 0.000 1.464 406 W HN -0.035 7.593 8.180 -0.919 0.000 0.630 407 Q N -1.230 118.742 119.800 0.286 0.000 3.068 407 Q HA 0.174 nan 4.340 nan 0.000 0.209 407 Q C -1.308 174.784 176.000 0.153 0.000 0.802 407 Q CA -0.382 55.515 55.803 0.157 0.000 0.848 407 Q CB 2.719 31.494 28.738 0.062 0.000 1.459 407 Q HN 0.258 8.828 8.270 0.500 0.000 0.455 415 A N 0.903 123.747 122.820 0.041 0.000 2.545 415 A HA -0.002 nan 4.320 nan 0.000 0.253 415 A C -1.472 176.176 177.584 0.107 0.000 1.074 415 A CA -0.054 52.024 52.037 0.069 0.000 0.760 415 A CB -0.620 18.424 19.000 0.073 0.000 1.005 415 A HN 0.001 8.169 8.150 0.030 0.000 0.506 416 P HA 0.344 nan 4.420 nan 0.000 0.341 416 P C -1.540 175.934 177.300 0.290 0.000 1.255 416 P CA -1.085 62.134 63.100 0.198 0.000 0.790 416 P CB 1.868 33.698 31.700 0.216 0.000 1.437 417 E N -1.668 118.686 120.200 0.258 0.000 2.440 417 E HA 0.179 nan 4.350 nan 0.000 0.263 417 E C 0.558 177.262 176.600 0.174 0.000 0.938 417 E CA -0.750 55.773 56.400 0.205 0.000 0.831 417 E CB 2.306 32.062 29.700 0.094 0.000 1.456 417 E HN 0.134 8.620 8.360 0.210 0.000 0.427 418 N N -3.805 114.909 118.700 0.024 0.000 1.904 418 N HA -0.432 nan 4.740 nan 0.000 0.217 418 N C -1.063 174.411 175.510 -0.061 0.000 1.020 418 N CA 1.850 54.882 53.050 -0.030 0.000 3.606 418 N CB -0.551 37.924 38.487 -0.020 0.000 0.733 418 N HN 0.404 8.775 8.380 -0.016 0.000 0.351 419 Y N 0.229 120.499 120.300 -0.051 0.000 2.944 419 Y HA -0.283 nan 4.550 nan 0.000 0.340 419 Y C -1.004 174.941 175.900 0.075 0.000 1.275 419 Y CA 0.289 58.377 58.100 -0.020 0.000 1.590 419 Y CB -0.205 38.329 38.460 0.125 0.000 1.218 419 Y HN -0.406 7.961 8.280 0.308 0.098 0.576 420 K N 5.614 126.066 120.400 0.086 0.000 2.375 420 K HA 0.376 nan 4.320 nan 0.000 0.249 420 K C -1.967 174.734 176.600 0.168 0.000 0.942 420 K CA -1.794 54.511 56.287 0.030 0.000 0.806 420 K CB 4.189 36.684 32.500 -0.009 0.000 1.227 420 K HN -0.087 8.251 8.250 0.147 0.000 0.430 421 N N 0.932 119.711 118.700 0.131 0.000 2.342 421 N HA 0.522 nan 4.740 nan 0.000 0.293 421 N C -0.410 175.165 175.510 0.107 0.000 1.026 421 N CA -0.747 52.400 53.050 0.162 0.000 0.857 421 N CB 1.883 40.462 38.487 0.154 0.000 1.256 421 N HN 0.003 8.420 8.380 0.061 0.000 0.484 422 T N 0.585 115.218 114.554 0.132 0.000 2.754 422 T HA 0.092 nan 4.350 nan 0.000 0.286 422 T C -0.592 174.144 174.700 0.059 0.000 0.997 422 T CA -0.453 61.703 62.100 0.092 0.000 0.982 422 T CB 0.577 69.522 68.868 0.129 0.000 1.027 422 T HN 0.179 8.530 8.240 0.185 0.000 0.529 423 Q N -0.874 118.942 119.800 0.026 0.000 2.241 423 Q HA 0.415 nan 4.340 nan 0.000 0.254 423 Q C -2.326 173.672 176.000 -0.002 0.000 0.917 423 Q CA -3.027 52.785 55.803 0.015 0.000 0.919 423 Q CB -0.644 28.098 28.738 0.006 0.000 1.237 423 Q HN 0.486 8.767 8.270 0.019 0.000 0.434 424 P HA -0.090 nan 4.420 nan 0.000 0.258 424 P C -1.464 175.883 177.300 0.079 0.000 1.172 424 P CA 0.816 63.978 63.100 0.103 0.000 0.762 424 P CB 0.009 31.800 31.700 0.152 0.000 0.764 425 I N -0.124 120.360 120.570 -0.142 0.000 2.498 425 I HA 0.278 nan 4.170 nan 0.000 0.290 425 I C -1.623 174.314 176.117 -0.300 0.000 1.032 425 I CA -2.600 58.577 61.300 -0.205 0.000 1.073 425 I CB 2.477 40.337 38.000 -0.234 0.000 1.251 425 I HN -0.388 7.612 8.210 -0.351 0.000 0.426 426 M N 4.435 123.810 119.600 -0.375 0.000 2.292 426 M HA -0.132 nan 4.480 nan 0.000 0.342 426 M C -0.496 175.739 176.300 -0.109 0.000 1.538 426 M CA 0.416 55.419 55.300 -0.495 0.000 1.163 426 M CB 0.140 32.433 32.600 -0.512 0.000 1.823 426 M HN 0.116 8.239 8.290 -0.277 0.000 0.462 427 D N 7.334 127.752 120.400 0.031 0.000 2.380 427 D HA 0.095 nan 4.640 nan 0.000 0.254 427 D C -0.059 176.244 176.300 0.005 0.000 1.288 427 D CA 0.149 54.219 54.000 0.118 0.000 1.008 427 D CB 1.525 42.393 40.800 0.113 0.000 1.099 427 D HN -0.252 8.014 8.370 -0.017 0.094 0.537 434 S N 0.645 116.342 115.700 -0.004 0.000 2.552 434 S HA 0.234 nan 4.470 nan 0.000 0.271 434 S C -1.301 173.255 174.600 -0.074 0.000 1.168 434 S CA -0.734 57.514 58.200 0.080 0.000 1.026 434 S CB 1.811 65.049 63.200 0.064 0.000 1.120 434 S HN -0.592 7.983 8.310 -0.014 -0.273 0.514 435 Y N -2.747 117.365 120.300 -0.312 0.000 2.715 435 Y HA 0.468 nan 4.550 nan 0.000 0.331 435 Y C -1.242 174.401 175.900 -0.429 0.000 1.197 435 Y CA -0.517 57.275 58.100 -0.515 0.000 1.079 435 Y CB 4.954 42.791 38.460 -1.038 0.000 1.298 435 Y HN -0.622 7.663 8.280 -0.128 -0.082 0.477 436 F N -6.633 113.203 119.950 -0.189 0.000 2.725 436 F HA 0.447 nan 4.527 nan 0.000 0.311 436 F C -3.018 172.954 175.800 0.287 0.000 1.121 436 F CA -0.435 57.666 58.000 0.169 0.000 0.978 436 F CB 2.201 41.247 39.000 0.076 0.000 1.274 436 F HN -0.194 7.950 8.300 -0.260 0.000 0.440 437 V N -0.761 119.328 119.914 0.292 0.000 2.971 437 V HA 0.592 nan 4.120 nan 0.000 0.309 437 V C -2.212 173.923 176.094 0.068 0.000 1.130 437 V CA -0.992 61.392 62.300 0.140 0.000 0.964 437 V CB 4.072 35.982 31.823 0.144 0.000 1.029 437 V HN 0.809 9.129 8.190 0.402 0.111 0.427 438 Y N 2.704 123.121 120.300 0.195 0.000 2.387 438 Y HA 0.471 nan 4.550 nan 0.000 0.336 438 Y C -1.568 174.459 175.900 0.212 0.000 1.067 438 Y CA -1.771 56.458 58.100 0.216 0.000 1.114 438 Y CB 3.039 41.624 38.460 0.209 0.000 1.208 438 Y HN 0.121 8.650 8.280 0.414 0.000 0.458 439 S N 0.891 116.839 115.700 0.414 0.000 2.707 439 S HA 0.377 nan 4.470 nan 0.000 0.312 439 S C -1.913 173.065 174.600 0.630 0.000 1.116 439 S CA -1.356 57.151 58.200 0.512 0.000 1.078 439 S CB 1.284 64.787 63.200 0.505 0.000 0.997 439 S HN 0.279 8.801 8.310 0.403 0.030 0.477 440 K N 8.820 129.439 120.400 0.365 0.000 2.211 440 K HA 0.507 nan 4.320 nan 0.000 0.275 440 K C -2.284 174.222 176.600 -0.157 0.000 1.024 440 K CA -0.987 55.369 56.287 0.115 0.000 0.887 440 K CB 2.056 34.589 32.500 0.055 0.000 1.084 440 K HN 0.158 8.596 8.250 0.313 0.000 0.463 441 L N 6.278 127.164 121.223 -0.561 0.000 2.307 441 L HA 0.345 nan 4.340 nan 0.000 0.284 441 L C -2.553 174.039 176.870 -0.463 0.000 1.023 441 L CA -1.400 52.967 54.840 -0.788 0.000 0.810 441 L CB 3.213 44.295 42.059 -1.629 0.000 1.231 441 L HN 0.821 8.626 8.230 -0.518 0.114 0.423 442 N N 6.103 124.628 118.700 -0.290 0.000 2.372 442 N HA 0.662 nan 4.740 nan 0.000 0.291 442 N C -1.042 174.373 175.510 -0.159 0.000 1.024 442 N CA -0.770 52.157 53.050 -0.205 0.000 0.873 442 N CB 2.237 40.648 38.487 -0.126 0.000 1.206 442 N HN 0.134 8.373 8.380 -0.235 0.000 0.486 443 V N -3.538 116.281 119.914 -0.160 0.000 3.253 443 V HA 0.392 nan 4.120 nan 0.000 0.300 443 V C -2.285 173.780 176.094 -0.048 0.000 1.398 443 V CA -2.273 59.983 62.300 -0.074 0.000 1.067 443 V CB 2.814 34.595 31.823 -0.070 0.000 1.102 443 V HN 0.018 8.091 8.190 -0.195 0.000 0.455 444 Q N -0.957 118.859 119.800 0.027 0.000 2.212 444 Q HA 0.342 nan 4.340 nan 0.000 0.238 444 Q C 1.058 177.112 176.000 0.089 0.000 0.955 444 Q CA -1.081 54.745 55.803 0.037 0.000 0.906 444 Q CB 1.210 29.978 28.738 0.049 0.000 1.215 444 Q HN 0.064 8.374 8.270 0.066 0.000 0.478 445 K N 1.219 121.666 120.400 0.078 0.000 2.097 445 K HA -0.408 nan 4.320 nan 0.000 0.206 445 K C 2.336 179.052 176.600 0.193 0.000 1.049 445 K CA 3.875 60.244 56.287 0.138 0.000 0.933 445 K CB -0.508 32.046 32.500 0.089 0.000 0.717 445 K HN -0.078 8.198 8.250 0.043 0.000 0.442 446 S N -0.396 115.387 115.700 0.139 0.000 2.370 446 S HA -0.335 nan 4.470 nan 0.000 0.226 446 S C 1.528 176.225 174.600 0.163 0.000 1.033 446 S CA 3.571 61.848 58.200 0.128 0.000 1.011 446 S CB -1.145 62.109 63.200 0.090 0.000 0.852 446 S HN 0.250 8.624 8.310 0.107 0.000 0.457 447 N N 3.170 121.989 118.700 0.198 0.000 2.084 447 N HA -0.291 nan 4.740 nan 0.000 0.190 447 N C 1.202 176.948 175.510 0.394 0.000 1.030 447 N CA 2.435 55.648 53.050 0.273 0.000 0.849 447 N CB -0.486 38.189 38.487 0.314 0.000 1.012 447 N HN -0.448 8.037 8.380 0.175 0.000 0.423 448 W N -0.098 121.319 121.300 0.196 0.000 2.352 448 W HA -0.393 nan 4.660 nan 0.000 0.322 448 W C 1.962 178.629 176.519 0.246 0.000 1.208 448 W CA 3.425 60.879 57.345 0.182 0.000 1.286 448 W CB 0.237 29.677 29.460 -0.034 0.000 1.167 448 W HN -0.142 8.293 8.180 0.425 0.000 0.469 449 E N -1.602 118.713 120.200 0.192 0.000 2.273 449 E HA -0.378 nan 4.350 nan 0.000 0.198 449 E C 1.522 178.183 176.600 0.101 0.000 1.002 449 E CA 2.190 58.746 56.400 0.259 0.000 0.828 449 E CB -0.290 29.594 29.700 0.308 0.000 0.747 449 E HN -0.377 8.238 8.360 0.426 0.000 0.491 450 A N -2.471 120.391 122.820 0.070 0.000 2.265 450 A HA 0.029 nan 4.320 nan 0.000 0.213 450 A C 0.190 177.749 177.584 -0.041 0.000 1.255 450 A CA -0.475 51.572 52.037 0.017 0.000 0.862 450 A CB -0.646 18.380 19.000 0.044 0.000 0.852 450 A HN -0.605 7.578 8.150 0.125 0.041 0.484 451 G N -0.813 107.930 108.800 -0.095 0.000 2.424 451 G HA2 -0.434 nan 3.960 nan 0.000 0.294 451 G HA3 -0.434 nan 3.960 nan 0.000 0.294 451 G C 0.272 175.104 174.900 -0.112 0.000 0.939 451 G CA 0.683 45.699 45.100 -0.140 0.000 1.143 451 G HN -0.274 7.819 8.290 -0.105 0.134 0.507 452 N N -0.925 117.712 118.700 -0.106 0.000 2.515 452 N HA -0.061 nan 4.740 nan 0.000 0.185 452 N C -0.964 174.300 175.510 -0.410 0.000 1.109 452 N CA -0.366 52.542 53.050 -0.238 0.000 0.903 452 N CB 0.732 39.062 38.487 -0.262 0.000 0.969 452 N HN -0.340 8.035 8.380 -0.008 0.000 0.450 453 T N -0.367 114.001 114.554 -0.310 0.000 0.546 453 T HA -0.357 nan 4.350 nan 0.000 0.773 453 T C -1.473 172.976 174.700 -0.419 0.000 0.992 453 T CA 1.516 63.507 62.100 -0.182 0.000 4.073 453 T CB -0.523 68.285 68.868 -0.100 0.000 2.301 453 T HN -0.187 7.901 8.240 -0.145 0.065 0.397 454 F N 3.339 123.386 119.950 0.162 0.000 2.546 454 F HA 0.460 nan 4.527 nan 0.000 0.320 454 F C -0.986 174.977 175.800 0.271 0.000 1.076 454 F CA -1.903 56.246 58.000 0.248 0.000 0.928 454 F CB 3.951 43.150 39.000 0.330 0.000 1.189 454 F HN 0.378 8.984 8.300 0.510 0.000 0.465 455 T N 3.184 117.975 114.554 0.395 0.000 2.886 455 T HA 0.539 nan 4.350 nan 0.000 0.292 455 T C -2.485 172.204 174.700 -0.019 0.000 1.012 455 T CA -0.413 61.792 62.100 0.174 0.000 0.982 455 T CB 2.517 71.425 68.868 0.067 0.000 1.018 455 T HN 0.076 8.508 8.240 0.408 0.053 0.451 456 c N 6.522 124.924 118.600 -0.331 0.000 2.271 456 c HA 0.601 nan 4.570 nan 0.000 0.323 456 c C -1.704 172.143 174.090 -0.405 0.000 1.245 456 c CA -2.805 53.076 56.329 -0.746 0.000 1.548 456 c CB 0.039 41.820 42.510 -1.215 0.000 2.214 456 c HN 0.700 8.801 8.230 -0.214 0.000 0.477 457 S N 8.919 124.426 115.700 -0.321 0.000 2.489 457 S HA 0.667 nan 4.470 nan 0.000 0.291 457 S C -2.249 172.246 174.600 -0.174 0.000 1.151 457 S CA -0.404 57.698 58.200 -0.162 0.000 1.082 457 S CB 1.563 64.723 63.200 -0.066 0.000 1.019 457 S HN 0.807 8.788 8.310 -0.373 0.105 0.492 458 V N 5.710 125.547 119.914 -0.129 0.000 2.588 458 V HA 0.823 nan 4.120 nan 0.000 0.304 458 V C -2.541 173.516 176.094 -0.063 0.000 1.042 458 V CA -1.741 60.473 62.300 -0.143 0.000 0.877 458 V CB 3.085 34.778 31.823 -0.216 0.000 0.996 458 V HN 0.230 8.358 8.190 -0.103 0.000 0.425 459 L N 9.386 130.579 121.223 -0.051 0.000 2.319 459 L HA 0.622 nan 4.340 nan 0.000 0.281 459 L C -2.181 174.693 176.870 0.006 0.000 1.005 459 L CA -0.567 54.280 54.840 0.011 0.000 0.828 459 L CB 1.373 43.446 42.059 0.023 0.000 1.227 459 L HN 0.577 8.756 8.230 -0.086 0.000 0.415 460 H N 2.827 121.831 119.070 -0.111 0.000 2.974 460 H HA 0.271 nan 4.556 nan 0.000 0.366 460 H C 0.203 175.458 175.328 -0.121 0.000 1.155 460 H CA -0.890 55.072 56.048 -0.144 0.000 1.186 460 H CB 3.387 33.032 29.762 -0.195 0.000 1.799 460 H HN 0.304 8.622 8.280 0.064 0.000 0.541 461 E N 6.741 126.498 120.200 -0.739 0.000 2.097 461 E HA -0.412 nan 4.350 nan 0.000 0.196 461 E C 1.325 177.678 176.600 -0.411 0.000 1.000 461 E CA 2.896 58.878 56.400 -0.696 0.000 0.804 461 E CB -0.393 28.979 29.700 -0.548 0.000 0.740 461 E HN 0.491 8.392 8.360 -0.764 0.000 0.454 462 G N -1.936 106.562 108.800 -0.503 0.000 2.653 462 G HA2 -0.204 nan 3.960 nan 0.000 0.212 462 G HA3 -0.204 nan 3.960 nan 0.000 0.212 462 G C 0.251 175.182 174.900 0.052 0.000 1.138 462 G CA 0.093 45.151 45.100 -0.070 0.000 0.782 462 G HN -0.577 6.969 8.290 -1.240 0.000 0.535 463 L N -1.188 120.064 121.223 0.048 0.000 2.439 463 L HA 0.036 nan 4.340 nan 0.000 0.261 463 L C 0.163 177.122 176.870 0.149 0.000 1.153 463 L CA -0.489 54.410 54.840 0.098 0.000 0.808 463 L CB 0.796 42.902 42.059 0.077 0.000 1.126 463 L HN -0.590 7.393 8.230 -0.051 0.217 0.460 464 H N 3.201 122.290 119.070 0.033 0.000 3.138 464 H HA -0.212 nan 4.556 nan 0.000 0.275 464 H C 0.078 175.445 175.328 0.065 0.000 0.997 464 H CA 1.718 57.786 56.048 0.034 0.000 1.460 464 H CB -0.264 29.495 29.762 -0.005 0.000 1.524 464 H HN 0.510 8.893 8.280 0.173 0.000 0.532 465 N N 5.595 124.472 118.700 0.295 0.000 2.735 465 N HA -0.434 nan 4.740 nan 0.000 0.248 465 N C -1.008 174.626 175.510 0.207 0.000 1.083 465 N CA 1.144 54.291 53.050 0.161 0.000 0.703 465 N CB -2.114 36.479 38.487 0.177 0.000 1.005 465 N HN 0.700 9.209 8.380 0.214 0.000 0.550 466 H N -7.509 111.626 119.070 0.109 0.000 2.861 466 H HA -0.562 nan 4.556 nan 0.000 0.289 466 H C -1.924 173.493 175.328 0.148 0.000 1.176 466 H CA 1.172 57.271 56.048 0.085 0.000 1.146 466 H CB -1.698 28.105 29.762 0.069 0.000 1.330 466 H HN 0.003 8.428 8.280 0.385 0.087 0.379 467 H N -4.483 114.663 119.070 0.128 0.000 3.005 467 H HA 0.168 nan 4.556 nan 0.000 0.311 467 H C -2.587 172.758 175.328 0.029 0.000 1.366 467 H CA 0.052 56.132 56.048 0.053 0.000 1.210 467 H CB 2.402 32.184 29.762 0.032 0.000 1.894 467 H HN -0.433 7.848 8.280 0.224 0.134 0.520 468 T N 1.151 115.257 114.554 -0.746 0.000 2.769 468 T HA 0.380 nan 4.350 nan 0.000 0.306 468 T C -2.466 172.009 174.700 -0.376 0.000 1.400 468 T CA -0.223 61.488 62.100 -0.648 0.000 1.007 468 T CB 3.370 72.067 68.868 -0.285 0.000 1.392 468 T HN 0.056 8.105 8.240 -0.318 0.000 0.500 469 E N -1.962 118.093 120.200 -0.241 0.000 2.431 469 E HA 0.502 nan 4.350 nan 0.000 0.287 469 E C -2.062 174.475 176.600 -0.105 0.000 1.032 469 E CA -0.704 55.617 56.400 -0.132 0.000 0.839 469 E CB 2.752 32.437 29.700 -0.024 0.000 1.218 469 E HN 0.143 8.355 8.360 -0.246 0.000 0.424 470 K N 1.347 121.683 120.400 -0.106 0.000 2.400 470 K HA 0.470 nan 4.320 nan 0.000 0.246 470 K C -2.069 174.522 176.600 -0.015 0.000 0.995 470 K CA -1.654 54.602 56.287 -0.052 0.000 0.840 470 K CB 3.928 36.399 32.500 -0.048 0.000 1.293 470 K HN 0.270 8.429 8.250 -0.151 0.000 0.445 471 S N -0.654 115.074 115.700 0.047 0.000 2.549 471 S HA 0.694 nan 4.470 nan 0.000 0.280 471 S C -0.967 173.738 174.600 0.175 0.000 1.109 471 S CA -1.417 56.849 58.200 0.111 0.000 0.905 471 S CB 1.452 64.704 63.200 0.087 0.000 1.081 471 S HN 0.036 8.375 8.310 0.049 0.000 0.477 472 L N 4.909 126.301 121.223 0.281 0.000 2.334 472 L HA 0.469 nan 4.340 nan 0.000 0.276 472 L C -1.899 175.153 176.870 0.304 0.000 1.014 472 L CA -0.604 54.440 54.840 0.339 0.000 0.815 472 L CB 3.008 45.364 42.059 0.496 0.000 1.268 472 L HN 0.689 9.121 8.230 0.338 0.000 0.428 473 S N 0.221 116.030 115.700 0.181 0.000 2.533 473 S HA 0.230 nan 4.470 nan 0.000 0.271 473 S C -1.486 173.042 174.600 -0.121 0.000 1.143 473 S CA -1.236 56.971 58.200 0.010 0.000 0.891 473 S CB 2.296 65.505 63.200 0.015 0.000 1.105 473 S HN -0.143 8.290 8.310 0.204 0.000 0.468 474 H N 0.000 118.743 119.070 -0.546 0.000 2.539 474 H HA 0.000 nan 4.556 nan 0.000 0.296 474 H CA 0.000 55.717 56.048 -0.551 0.000 1.023 474 H CB 0.000 29.170 29.762 -0.986 0.000 1.292 474 H HN 0.000 8.041 8.280 -0.398 0.000 0.496