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 1z44_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKLFTPITI KDXTLKNRIV XSPXCXYSSH EKDGKLTPFH XAHYISRAIG DATA SEQUENCE QVGLIIVEAS AVNPQGRITD QDLGIWSDEH IEGFAKLTEQ VKEQGSKIGI DATA SEQUENCE QLAHAGRKAE LEGDIFAPSA IAFDEQSATP VEXSAEKVKE TVQEFKQAAA DATA SEQUENCE RAKEAGFDVI EIHAAHGYLI HEFLSPLSNH RTDEYGGSPE NRYRFLREII DATA SEQUENCE DEVKQVWDGP LFVRVSASDY TDKGLDIADH IGFAKWXKEQ GVDLIDCSSG DATA SEQUENCE ALVHADINVF PGYQVSFAEK IREQADXATG AVGXITDGSX AEEILQNGRA DATA SEQUENCE DLIFIGRELL RDPFFARTAA KQLNTEIPAP VQYERGW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.643 177.584 0.098 0.000 1.274 2 A CA 0.000 52.082 52.037 0.075 0.000 0.836 2 A CB 0.000 19.054 19.000 0.089 0.000 0.831 3 R N 0.775 121.360 120.500 0.141 0.000 2.697 3 R HA 0.053 4.393 4.340 0.001 0.000 0.265 3 R C 1.130 177.497 176.300 0.112 0.000 1.009 3 R CA 0.316 56.500 56.100 0.141 0.000 1.099 3 R CB 0.228 30.661 30.300 0.222 0.000 0.965 3 R HN 0.877 nan 8.270 nan 0.000 0.428 4 K N 1.314 121.746 120.400 0.054 0.000 2.147 4 K HA -0.156 4.164 4.320 0.001 0.000 0.205 4 K C 1.850 178.430 176.600 -0.033 0.000 1.049 4 K CA 0.926 57.226 56.287 0.021 0.000 0.936 4 K CB -0.048 32.460 32.500 0.012 0.000 0.722 4 K HN 0.290 nan 8.250 nan 0.000 0.446 5 L N 0.271 121.427 121.223 -0.112 0.000 2.187 5 L HA -0.084 4.256 4.340 0.001 0.000 0.213 5 L C 0.682 177.212 176.870 -0.567 0.000 1.100 5 L CA 1.695 56.319 54.840 -0.359 0.000 0.765 5 L CB -0.101 41.640 42.059 -0.530 0.000 0.904 5 L HN 0.121 nan 8.230 nan 0.000 0.437 6 F N -1.324 118.644 119.950 0.029 0.000 2.772 6 F HA 0.288 4.815 4.527 0.001 0.000 0.302 6 F C 0.600 176.415 175.800 0.025 0.000 1.136 6 F CA -0.485 57.531 58.000 0.027 0.000 1.322 6 F CB -0.029 38.982 39.000 0.017 0.000 0.967 6 F HN -0.249 nan 8.300 nan 0.000 0.513 7 T N 3.502 118.121 114.554 0.108 0.000 2.867 7 T HA 0.301 4.652 4.350 0.001 0.000 0.282 7 T C -2.313 172.424 174.700 0.062 0.000 1.000 7 T CA -1.460 60.689 62.100 0.082 0.000 1.042 7 T CB 1.750 70.652 68.868 0.056 0.000 0.973 7 T HN -0.110 nan 8.240 nan 0.000 0.465 8 P HA 0.473 nan 4.420 nan 0.000 0.274 8 P C -0.837 176.489 177.300 0.044 0.000 1.256 8 P CA -0.528 62.603 63.100 0.052 0.000 0.795 8 P CB 1.165 32.893 31.700 0.048 0.000 1.038 9 I N -0.841 119.758 120.570 0.047 0.000 2.722 9 I HA 0.271 4.442 4.170 0.001 0.000 0.292 9 I C -1.289 174.861 176.117 0.056 0.000 1.267 9 I CA -0.342 60.987 61.300 0.049 0.000 1.036 9 I CB 2.258 40.290 38.000 0.053 0.000 1.281 9 I HN 0.168 nan 8.210 nan 0.000 0.423 10 T N 7.866 122.451 114.554 0.050 0.000 2.779 10 T HA 0.621 4.972 4.350 0.001 0.000 0.280 10 T C -0.447 174.289 174.700 0.061 0.000 0.987 10 T CA -0.258 61.872 62.100 0.050 0.000 0.966 10 T CB 1.013 69.900 68.868 0.033 0.000 0.933 10 T HN 0.304 nan 8.240 nan 0.000 0.442 11 I N 3.436 124.051 120.570 0.076 0.000 2.439 11 I HA 0.325 4.496 4.170 0.001 0.000 0.285 11 I C -0.217 175.937 176.117 0.061 0.000 1.021 11 I CA -1.119 60.239 61.300 0.096 0.000 1.091 11 I CB 1.475 39.585 38.000 0.183 0.000 1.242 11 I HN 0.400 nan 8.210 nan 0.000 0.439 12 K N 4.505 124.924 120.400 0.032 0.000 3.490 12 K HA -0.214 4.107 4.320 0.001 0.000 0.273 12 K C -0.420 176.159 176.600 -0.034 0.000 0.916 12 K CA 0.869 57.147 56.287 -0.015 0.000 0.718 12 K CB -1.470 31.005 32.500 -0.041 0.000 1.477 12 K HN 0.902 nan 8.250 nan 0.000 0.452 16 L N 3.946 125.201 121.223 0.053 0.000 2.312 16 L HA 0.472 4.813 4.340 0.001 0.000 0.281 16 L C 1.815 178.717 176.870 0.053 0.000 1.070 16 L CA -0.787 54.085 54.840 0.054 0.000 0.805 16 L CB 1.292 43.391 42.059 0.067 0.000 1.174 16 L HN 0.757 nan 8.230 nan 0.000 0.434 17 K N 1.162 121.595 120.400 0.056 0.000 2.366 17 K HA -0.008 4.312 4.320 0.001 0.000 0.198 17 K C 0.049 176.709 176.600 0.100 0.000 1.044 17 K CA 0.611 56.940 56.287 0.070 0.000 0.973 17 K CB -0.030 32.509 32.500 0.065 0.000 0.767 17 K HN 0.770 nan 8.250 nan 0.000 0.475 18 N N -0.991 117.762 118.700 0.088 0.000 3.039 18 N HA 0.222 4.963 4.740 0.001 0.000 0.257 18 N C -0.510 175.003 175.510 0.005 0.000 1.497 18 N CA -1.134 51.956 53.050 0.067 0.000 0.861 18 N CB 0.856 39.429 38.487 0.144 0.000 1.479 18 N HN -0.244 nan 8.380 nan 0.000 0.547 19 R N -0.141 120.318 120.500 -0.069 0.000 2.388 19 R HA 0.398 4.739 4.340 0.001 0.000 0.247 19 R C -0.205 176.068 176.300 -0.045 0.000 0.931 19 R CA -0.225 55.848 56.100 -0.045 0.000 1.082 19 R CB -0.896 29.374 30.300 -0.050 0.000 1.135 19 R HN 0.636 nan 8.270 nan 0.000 0.525 20 I N 1.233 121.778 120.570 -0.042 0.000 2.371 20 I HA 0.136 4.306 4.170 0.001 0.000 0.290 20 I C 0.260 176.351 176.117 -0.044 0.000 1.028 20 I CA -0.380 60.925 61.300 0.008 0.000 1.345 20 I CB 1.246 39.312 38.000 0.111 0.000 1.407 20 I HN -0.316 nan 8.210 nan 0.000 0.501 29 S N -0.569 115.194 115.700 0.105 0.000 2.650 29 S HA 0.059 4.529 4.470 0.001 0.000 0.240 29 S C 0.648 175.431 174.600 0.305 0.000 1.007 29 S CA -0.104 58.116 58.200 0.033 0.000 0.984 29 S CB 0.685 63.664 63.200 -0.368 0.000 0.910 29 S HN 0.267 nan 8.310 nan 0.000 0.509 30 S N 3.424 119.310 115.700 0.311 0.000 4.087 30 S HA 0.056 4.527 4.470 0.001 0.000 0.213 30 S C 1.537 176.202 174.600 0.108 0.000 1.415 30 S CA -0.677 57.648 58.200 0.209 0.000 0.893 30 S CB -0.433 62.829 63.200 0.104 0.000 1.529 30 S HN 0.645 nan 8.310 nan 0.000 0.457 31 H N 1.500 120.624 119.070 0.091 0.000 2.489 31 H HA 0.031 4.588 4.556 0.001 0.000 0.295 31 H C 0.822 176.184 175.328 0.057 0.000 1.082 31 H CA 0.884 56.967 56.048 0.057 0.000 1.295 31 H CB -0.021 29.760 29.762 0.031 0.000 1.380 31 H HN 0.503 nan 8.280 nan 0.000 0.548 32 E N 1.355 121.357 120.200 -0.329 0.000 2.502 32 E HA -0.025 4.326 4.350 0.001 0.000 0.194 32 E C 0.493 177.075 176.600 -0.030 0.000 1.062 32 E CA 0.086 56.385 56.400 -0.168 0.000 0.867 32 E CB 0.054 29.619 29.700 -0.225 0.000 0.888 32 E HN 0.527 nan 8.360 nan 0.000 0.510 33 K N 0.760 121.168 120.400 0.014 0.000 3.088 33 K HA -0.195 4.126 4.320 0.001 0.000 0.273 33 K C -0.105 176.578 176.600 0.139 0.000 1.111 33 K CA 1.149 57.485 56.287 0.081 0.000 0.803 33 K CB -1.148 31.395 32.500 0.072 0.000 1.226 33 K HN 0.170 nan 8.250 nan 0.000 0.485 34 D N -1.006 119.462 120.400 0.114 0.000 2.431 34 D HA 0.191 4.831 4.640 0.001 0.000 0.213 34 D C 1.071 177.475 176.300 0.173 0.000 1.130 34 D CA 0.410 54.520 54.000 0.182 0.000 0.834 34 D CB 0.356 41.193 40.800 0.062 0.000 0.985 34 D HN 0.283 nan 8.370 nan 0.000 0.504 35 G N 0.466 109.327 108.800 0.101 0.000 2.189 35 G HA2 -0.350 3.610 3.960 0.001 0.000 0.267 35 G HA3 -0.350 3.610 3.960 0.001 0.000 0.267 35 G C 0.243 174.953 174.900 -0.317 0.000 0.975 35 G CA 0.455 45.458 45.100 -0.163 0.000 0.644 35 G HN 0.460 nan 8.290 nan 0.000 0.537 36 K N -0.317 119.984 120.400 -0.165 0.000 2.126 36 K HA 0.621 4.942 4.320 0.001 0.000 0.257 36 K C 0.945 177.376 176.600 -0.281 0.000 1.007 36 K CA -0.746 55.408 56.287 -0.221 0.000 0.928 36 K CB 1.015 33.432 32.500 -0.139 0.000 1.013 36 K HN 0.177 nan 8.250 nan 0.000 0.473 37 L N 1.145 122.156 121.223 -0.353 0.000 2.464 37 L HA 0.151 4.492 4.340 0.001 0.000 0.264 37 L C 0.789 177.662 176.870 0.004 0.000 1.199 37 L CA 0.168 54.827 54.840 -0.302 0.000 0.818 37 L CB 0.735 42.623 42.059 -0.284 0.000 1.102 37 L HN 0.831 nan 8.230 nan 0.000 0.473 38 T N -2.321 112.421 114.554 0.313 0.000 2.887 38 T HA 0.426 4.777 4.350 0.001 0.000 0.292 38 T C -2.210 172.676 174.700 0.311 0.000 1.087 38 T CA -1.717 60.591 62.100 0.347 0.000 1.009 38 T CB 1.781 70.942 68.868 0.489 0.000 1.203 38 T HN 0.238 nan 8.240 nan 0.000 0.518 39 P HA -0.008 nan 4.420 nan 0.000 0.218 39 P C 1.186 178.583 177.300 0.162 0.000 1.148 39 P CA 0.638 63.835 63.100 0.163 0.000 0.822 39 P CB -0.125 31.652 31.700 0.128 0.000 0.784 40 F N -0.411 119.578 119.950 0.065 0.000 2.095 40 F HA -0.160 4.367 4.527 0.001 0.000 0.298 40 F C 1.325 177.129 175.800 0.007 0.000 1.104 40 F CA 1.245 59.235 58.000 -0.018 0.000 1.232 40 F CB -1.037 37.879 39.000 -0.139 0.000 0.987 40 F HN -0.019 nan 8.300 nan 0.000 0.475 44 H N -0.715 118.078 119.070 -0.460 0.000 2.290 44 H HA -0.186 4.370 4.556 0.001 0.000 0.298 44 H C 1.823 176.966 175.328 -0.309 0.000 1.087 44 H CA 2.663 58.376 56.048 -0.560 0.000 1.291 44 H CB -0.103 29.052 29.762 -1.012 0.000 1.369 44 H HN 0.626 nan 8.280 nan 0.000 0.492 45 Y N 0.327 120.531 120.300 -0.161 0.000 2.206 45 Y HA -0.078 4.473 4.550 0.001 0.000 0.292 45 Y C 3.038 178.898 175.900 -0.068 0.000 1.123 45 Y CA 0.782 58.803 58.100 -0.132 0.000 1.142 45 Y CB -0.023 38.460 38.460 0.038 0.000 1.006 45 Y HN 0.102 nan 8.280 nan 0.000 0.518 46 I N -0.095 120.553 120.570 0.131 0.000 2.335 46 I HA -0.326 3.845 4.170 0.001 0.000 0.251 46 I C 2.476 178.640 176.117 0.078 0.000 1.129 46 I CA 1.602 62.952 61.300 0.083 0.000 1.402 46 I CB -0.545 37.492 38.000 0.062 0.000 1.069 46 I HN 0.264 nan 8.210 nan 0.000 0.424 47 S N 0.966 116.711 115.700 0.073 0.000 2.399 47 S HA -0.181 4.290 4.470 0.001 0.000 0.231 47 S C 2.046 176.806 174.600 0.267 0.000 1.022 47 S CA 0.856 59.157 58.200 0.169 0.000 0.983 47 S CB -0.326 62.943 63.200 0.116 0.000 0.803 47 S HN 0.308 nan 8.310 nan 0.000 0.480 48 R N 1.517 122.109 120.500 0.153 0.000 2.193 48 R HA 0.400 4.741 4.340 0.001 0.000 0.213 48 R C 2.439 178.835 176.300 0.159 0.000 1.055 48 R CA 0.955 57.173 56.100 0.197 0.000 0.995 48 R CB -0.947 29.416 30.300 0.105 0.000 0.893 48 R HN 0.585 nan 8.270 nan 0.000 0.459 49 A N 0.395 123.277 122.820 0.103 0.000 1.897 49 A HA -0.033 4.288 4.320 0.001 0.000 0.215 49 A C 2.024 179.606 177.584 -0.004 0.000 1.181 49 A CA 0.933 52.998 52.037 0.047 0.000 0.620 49 A CB -0.368 18.648 19.000 0.025 0.000 0.821 49 A HN 0.195 nan 8.150 nan 0.000 0.443 50 I N 0.020 120.589 120.570 -0.002 0.000 2.361 50 I HA -0.186 3.985 4.170 0.001 0.000 0.251 50 I C 2.371 178.343 176.117 -0.241 0.000 1.133 50 I CA 1.081 62.298 61.300 -0.138 0.000 1.413 50 I CB -0.353 37.614 38.000 -0.055 0.000 1.073 50 I HN 0.398 nan 8.210 nan 0.000 0.424 51 G N -0.397 108.382 108.800 -0.035 0.000 2.776 51 G HA2 -0.100 3.860 3.960 0.001 0.000 0.209 51 G HA3 -0.100 3.860 3.960 0.001 0.000 0.209 51 G C 0.691 175.688 174.900 0.162 0.000 1.145 51 G CA 0.013 45.087 45.100 -0.043 0.000 0.791 51 G HN 0.428 nan 8.290 nan 0.000 0.530 52 Q N -1.683 118.157 119.800 0.067 0.000 2.493 52 Q HA -0.152 4.189 4.340 0.001 0.000 0.260 52 Q C 0.378 176.473 176.000 0.158 0.000 0.905 52 Q CA 0.476 56.341 55.803 0.104 0.000 1.140 52 Q CB -2.567 26.270 28.738 0.165 0.000 1.435 52 Q HN 0.365 nan 8.270 nan 0.000 0.581 53 V N 0.490 120.496 119.914 0.153 0.000 2.585 53 V HA 0.211 4.332 4.120 0.001 0.000 0.296 53 V C 2.024 178.173 176.094 0.092 0.000 1.035 53 V CA 1.257 63.643 62.300 0.144 0.000 1.084 53 V CB 1.314 33.216 31.823 0.131 0.000 0.953 53 V HN 0.509 nan 8.190 nan 0.000 0.483 54 G N 4.583 113.432 108.800 0.081 0.000 2.418 54 G HA2 -0.083 3.878 3.960 0.001 0.000 0.217 54 G HA3 -0.083 3.878 3.960 0.001 0.000 0.217 54 G C 0.251 175.168 174.900 0.029 0.000 1.158 54 G CA 0.809 45.942 45.100 0.055 0.000 0.771 54 G HN 0.516 nan 8.290 nan 0.000 0.545 55 L N -0.234 120.992 121.223 0.005 0.000 2.470 55 L HA 0.626 4.967 4.340 0.001 0.000 0.268 55 L C -1.334 175.518 176.870 -0.030 0.000 0.964 55 L CA -0.878 53.953 54.840 -0.014 0.000 0.839 55 L CB 2.046 44.095 42.059 -0.018 0.000 1.276 55 L HN 0.018 nan 8.230 nan 0.000 0.403 56 I N 6.163 126.729 120.570 -0.007 0.000 2.330 56 I HA 0.401 4.572 4.170 0.001 0.000 0.289 56 I C -0.616 175.497 176.117 -0.006 0.000 1.001 56 I CA -0.554 60.757 61.300 0.017 0.000 1.193 56 I CB 1.451 39.484 38.000 0.056 0.000 1.345 56 I HN 0.401 nan 8.210 nan 0.000 0.461 57 I N 7.465 128.040 120.570 0.009 0.000 2.312 57 I HA 0.230 4.401 4.170 0.001 0.000 0.290 57 I C 0.369 176.489 176.117 0.005 0.000 1.008 57 I CA -0.586 60.711 61.300 -0.006 0.000 1.226 57 I CB 1.257 39.288 38.000 0.052 0.000 1.371 57 I HN 0.146 nan 8.210 nan 0.000 0.468 58 V N 6.894 126.728 119.914 -0.133 0.000 2.740 58 V HA -0.016 4.105 4.120 0.001 0.000 0.303 58 V C 1.082 177.178 176.094 0.003 0.000 1.054 58 V CA -0.534 61.646 62.300 -0.200 0.000 1.106 58 V CB 0.403 32.047 31.823 -0.298 0.000 0.957 58 V HN 0.875 nan 8.190 nan 0.000 0.486 59 E N 3.968 124.290 120.200 0.202 0.000 2.485 59 E HA 0.121 4.472 4.350 0.001 0.000 0.266 59 E C 0.282 176.918 176.600 0.060 0.000 1.137 59 E CA -0.122 56.379 56.400 0.169 0.000 1.010 59 E CB 0.451 30.284 29.700 0.221 0.000 0.986 59 E HN 0.818 nan 8.360 nan 0.000 0.460 60 A N 2.470 125.328 122.820 0.064 0.000 2.563 60 A HA 0.062 4.383 4.320 0.001 0.000 0.256 60 A C -0.305 177.280 177.584 0.002 0.000 1.056 60 A CA 0.306 52.378 52.037 0.058 0.000 0.775 60 A CB -0.258 18.807 19.000 0.109 0.000 0.973 60 A HN 0.464 nan 8.150 nan 0.000 0.516 61 S N 1.999 117.676 115.700 -0.038 0.000 2.530 61 S HA 0.562 5.033 4.470 0.001 0.000 0.322 61 S C 0.355 174.916 174.600 -0.065 0.000 1.085 61 S CA -0.053 58.112 58.200 -0.058 0.000 1.096 61 S CB 1.428 64.562 63.200 -0.110 0.000 0.988 61 S HN 1.270 nan 8.310 nan 0.000 0.466 62 A N 2.319 125.137 122.820 -0.003 0.000 2.520 62 A HA 0.272 4.593 4.320 0.001 0.000 0.245 62 A C 1.328 178.950 177.584 0.063 0.000 1.072 62 A CA -0.389 51.656 52.037 0.013 0.000 0.761 62 A CB -0.078 18.970 19.000 0.081 0.000 1.004 62 A HN 1.208 nan 8.150 nan 0.000 0.499 63 V N 0.451 120.288 119.914 -0.128 0.000 3.541 63 V HA 0.173 4.294 4.120 0.001 0.000 0.267 63 V C 0.531 176.627 176.094 0.004 0.000 1.213 63 V CA 0.980 63.189 62.300 -0.151 0.000 1.149 63 V CB -0.929 30.542 31.823 -0.586 0.000 0.822 63 V HN 0.824 nan 8.190 nan 0.000 0.462 64 N N 0.375 119.045 118.700 -0.050 0.000 2.324 64 N HA 0.332 5.073 4.740 0.001 0.000 0.285 64 N C -2.511 172.710 175.510 -0.481 0.000 1.076 64 N CA -1.135 51.799 53.050 -0.194 0.000 0.864 64 N CB 2.645 41.059 38.487 -0.121 0.000 1.632 64 N HN -0.112 nan 8.380 nan 0.000 0.478 65 P HA -0.159 nan 4.420 nan 0.000 0.217 65 P C 0.744 177.725 177.300 -0.532 0.000 1.148 65 P CA 1.357 63.736 63.100 -1.201 0.000 0.828 65 P CB 0.556 31.460 31.700 -1.326 0.000 0.783 66 Q N 0.055 119.647 119.800 -0.346 0.000 2.415 66 Q HA 0.143 4.483 4.340 0.001 0.000 0.206 66 Q C 1.734 177.605 176.000 -0.214 0.000 0.946 66 Q CA 0.645 56.355 55.803 -0.155 0.000 0.951 66 Q CB -1.109 27.661 28.738 0.054 0.000 1.026 66 Q HN 0.205 nan 8.270 nan 0.000 0.510 67 G N -0.754 107.759 108.800 -0.479 0.000 3.233 67 G HA2 0.099 4.060 3.960 0.001 0.000 0.234 67 G HA3 0.099 4.060 3.960 0.001 0.000 0.234 67 G C 0.095 174.745 174.900 -0.417 0.000 1.137 67 G CA -0.444 44.115 45.100 -0.901 0.000 0.763 67 G HN 0.106 nan 8.290 nan 0.000 0.549 68 R N -0.283 120.075 120.500 -0.237 0.000 2.582 68 R HA 0.378 4.719 4.340 0.001 0.000 0.271 68 R C 1.048 177.300 176.300 -0.079 0.000 1.078 68 R CA -0.421 55.616 56.100 -0.106 0.000 1.127 68 R CB 1.181 31.466 30.300 -0.024 0.000 1.038 68 R HN 0.071 nan 8.270 nan 0.000 0.500 69 I N 0.171 120.716 120.570 -0.041 0.000 2.333 69 I HA -0.127 4.044 4.170 0.001 0.000 0.246 69 I C 1.207 177.364 176.117 0.067 0.000 1.106 69 I CA 1.098 62.404 61.300 0.009 0.000 1.411 69 I CB -0.032 38.007 38.000 0.066 0.000 1.082 69 I HN 0.702 nan 8.210 nan 0.000 0.420 70 T N -2.966 111.659 114.554 0.118 0.000 2.883 70 T HA 0.194 4.545 4.350 0.001 0.000 0.296 70 T C 0.021 174.785 174.700 0.107 0.000 1.117 70 T CA -0.667 61.501 62.100 0.113 0.000 1.006 70 T CB 1.838 70.805 68.868 0.166 0.000 1.191 70 T HN 0.151 nan 8.240 nan 0.000 0.508 71 D N -0.121 120.330 120.400 0.084 0.000 2.378 71 D HA -0.039 4.602 4.640 0.001 0.000 0.227 71 D C 1.103 177.476 176.300 0.123 0.000 1.012 71 D CA 0.419 54.472 54.000 0.087 0.000 0.905 71 D CB -0.051 40.785 40.800 0.060 0.000 0.895 71 D HN 0.587 nan 8.370 nan 0.000 0.532 72 Q N 0.102 119.995 119.800 0.154 0.000 2.247 72 Q HA 0.090 4.431 4.340 0.001 0.000 0.204 72 Q C -0.412 175.695 176.000 0.178 0.000 0.872 72 Q CA -0.127 55.781 55.803 0.175 0.000 0.951 72 Q CB 0.615 29.475 28.738 0.204 0.000 1.099 72 Q HN 0.309 nan 8.270 nan 0.000 0.501 73 D N 0.668 121.162 120.400 0.157 0.000 2.344 73 D HA 0.184 4.825 4.640 0.001 0.000 0.244 73 D C 0.291 176.630 176.300 0.065 0.000 1.134 73 D CA -0.030 54.027 54.000 0.095 0.000 0.930 73 D CB 1.069 41.916 40.800 0.079 0.000 1.175 73 D HN -0.008 nan 8.370 nan 0.000 0.437 74 L N 0.408 121.635 121.223 0.006 0.000 2.436 74 L HA 0.495 4.836 4.340 0.001 0.000 0.265 74 L C 1.081 177.869 176.870 -0.137 0.000 1.168 74 L CA -0.098 54.677 54.840 -0.109 0.000 0.815 74 L CB 0.793 42.809 42.059 -0.071 0.000 1.109 74 L HN 0.372 nan 8.230 nan 0.000 0.462 75 G N 1.296 109.811 108.800 -0.475 0.000 2.605 75 G HA2 0.629 4.589 3.960 0.001 0.000 0.296 75 G HA3 0.629 4.589 3.960 0.001 0.000 0.296 75 G C -0.730 173.590 174.900 -0.968 0.000 1.304 75 G CA -0.290 44.399 45.100 -0.686 0.000 0.941 75 G HN 0.633 nan 8.290 nan 0.000 0.475 76 I N 0.303 120.561 120.570 -0.520 0.000 3.297 76 I HA 0.222 4.392 4.170 0.001 0.000 0.321 76 I C 0.557 176.689 176.117 0.025 0.000 1.503 76 I CA -0.653 60.526 61.300 -0.200 0.000 0.929 76 I CB 0.079 38.013 38.000 -0.111 0.000 1.531 76 I HN 0.693 nan 8.210 nan 0.000 0.599 77 W N 0.962 122.355 121.300 0.156 0.000 3.139 77 W HA 0.462 5.123 4.660 0.001 0.000 0.260 77 W C 0.414 177.003 176.519 0.117 0.000 1.312 77 W CA -0.231 57.170 57.345 0.093 0.000 1.606 77 W CB -0.429 29.054 29.460 0.038 0.000 1.118 77 W HN 0.149 nan 8.180 nan 0.000 0.675 78 S N 0.412 116.112 115.700 -0.002 0.000 2.570 78 S HA 0.221 4.692 4.470 0.001 0.000 0.286 78 S C 0.618 175.128 174.600 -0.150 0.000 1.099 78 S CA -0.508 57.614 58.200 -0.129 0.000 0.913 78 S CB 1.263 64.220 63.200 -0.405 0.000 1.085 78 S HN 0.046 nan 8.310 nan 0.000 0.480 79 D N 1.994 122.340 120.400 -0.091 0.000 2.310 79 D HA -0.041 4.600 4.640 0.001 0.000 0.212 79 D C 1.214 177.445 176.300 -0.116 0.000 0.965 79 D CA 0.903 54.866 54.000 -0.062 0.000 0.879 79 D CB 0.142 40.922 40.800 -0.033 0.000 0.921 79 D HN 0.703 nan 8.370 nan 0.000 0.510 80 E N -0.135 119.921 120.200 -0.240 0.000 2.338 80 E HA -0.130 4.220 4.350 0.001 0.000 0.197 80 E C 1.439 177.862 176.600 -0.296 0.000 1.007 80 E CA 0.524 56.761 56.400 -0.273 0.000 0.849 80 E CB 0.064 29.562 29.700 -0.336 0.000 0.774 80 E HN 0.457 nan 8.360 nan 0.000 0.506 81 H N -0.066 118.884 119.070 -0.199 0.000 2.535 81 H HA 0.047 4.603 4.556 0.001 0.000 0.273 81 H C 2.044 177.317 175.328 -0.091 0.000 0.983 81 H CA 0.498 56.399 56.048 -0.245 0.000 1.238 81 H CB 0.123 29.725 29.762 -0.266 0.000 1.412 81 H HN 0.217 nan 8.280 nan 0.000 0.562 82 I N 0.779 121.403 120.570 0.089 0.000 2.179 82 I HA -0.258 3.912 4.170 0.001 0.000 0.242 82 I C 2.651 178.806 176.117 0.064 0.000 1.088 82 I CA 1.356 62.729 61.300 0.122 0.000 1.357 82 I CB -0.218 37.820 38.000 0.063 0.000 1.051 82 I HN 0.233 nan 8.210 nan 0.000 0.409 83 E N 1.301 121.497 120.200 -0.007 0.000 2.049 83 E HA -0.244 4.106 4.350 0.001 0.000 0.198 83 E C 2.268 178.844 176.600 -0.041 0.000 1.007 83 E CA 1.772 58.156 56.400 -0.027 0.000 0.809 83 E CB -0.315 29.356 29.700 -0.049 0.000 0.749 83 E HN 0.511 nan 8.360 nan 0.000 0.450 84 G N -0.109 108.633 108.800 -0.098 0.000 2.421 84 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 84 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 84 G C 1.413 176.248 174.900 -0.108 0.000 1.171 84 G CA 0.725 45.734 45.100 -0.152 0.000 0.775 84 G HN 0.320 nan 8.290 nan 0.000 0.543 85 F N 1.555 121.479 119.950 -0.043 0.000 2.171 85 F HA -0.027 4.500 4.527 0.001 0.000 0.300 85 F C 3.101 178.793 175.800 -0.181 0.000 1.090 85 F CA 0.493 58.452 58.000 -0.069 0.000 1.293 85 F CB 0.102 39.145 39.000 0.070 0.000 1.013 85 F HN 0.252 nan 8.300 nan 0.000 0.486 86 A N 0.218 123.072 122.820 0.057 0.000 1.933 86 A HA -0.206 4.115 4.320 0.001 0.000 0.218 86 A C 2.104 179.651 177.584 -0.062 0.000 1.175 86 A CA 1.583 53.596 52.037 -0.039 0.000 0.628 86 A CB -0.479 18.511 19.000 -0.016 0.000 0.814 86 A HN 0.323 nan 8.150 nan 0.000 0.444 87 K N -0.963 119.415 120.400 -0.037 0.000 2.062 87 K HA -0.037 4.283 4.320 0.001 0.000 0.205 87 K C 1.916 178.491 176.600 -0.041 0.000 1.051 87 K CA 1.206 57.471 56.287 -0.037 0.000 0.941 87 K CB -0.323 32.162 32.500 -0.025 0.000 0.719 87 K HN 0.390 nan 8.250 nan 0.000 0.440 88 L N 1.568 122.772 121.223 -0.032 0.000 2.027 88 L HA -0.174 4.166 4.340 0.001 0.000 0.206 88 L C 2.423 179.223 176.870 -0.117 0.000 1.074 88 L CA 2.207 57.031 54.840 -0.027 0.000 0.745 88 L CB -0.997 41.091 42.059 0.048 0.000 0.898 88 L HN 0.324 nan 8.230 nan 0.000 0.433 89 T N -3.182 111.224 114.554 -0.247 0.000 2.746 89 T HA -0.255 4.096 4.350 0.001 0.000 0.267 89 T C 1.790 176.378 174.700 -0.187 0.000 1.039 89 T CA 1.421 63.318 62.100 -0.339 0.000 1.142 89 T CB -0.649 67.882 68.868 -0.562 0.000 0.866 89 T HN 0.579 nan 8.240 nan 0.000 0.444 90 E N 0.376 120.494 120.200 -0.137 0.000 2.077 90 E HA -0.215 4.135 4.350 0.001 0.000 0.193 90 E C 2.505 179.064 176.600 -0.069 0.000 0.989 90 E CA 1.041 57.388 56.400 -0.089 0.000 0.800 90 E CB -0.086 29.573 29.700 -0.067 0.000 0.746 90 E HN 0.422 nan 8.360 nan 0.000 0.452 91 Q N 0.034 119.799 119.800 -0.057 0.000 2.172 91 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 91 Q C 2.323 178.301 176.000 -0.037 0.000 0.964 91 Q CA 0.778 56.558 55.803 -0.038 0.000 0.855 91 Q CB 0.047 28.775 28.738 -0.018 0.000 0.918 91 Q HN 0.261 nan 8.270 nan 0.000 0.444 92 V N 1.175 121.062 119.914 -0.045 0.000 2.358 92 V HA -0.223 3.898 4.120 0.001 0.000 0.246 92 V C 2.149 178.216 176.094 -0.045 0.000 1.047 92 V CA 1.597 63.877 62.300 -0.034 0.000 1.035 92 V CB -0.296 31.503 31.823 -0.041 0.000 0.658 92 V HN 0.315 nan 8.190 nan 0.000 0.452 93 K N -0.154 120.209 120.400 -0.062 0.000 2.097 93 K HA -0.212 4.109 4.320 0.001 0.000 0.205 93 K C 2.162 178.731 176.600 -0.051 0.000 1.050 93 K CA 1.501 57.755 56.287 -0.055 0.000 0.938 93 K CB -0.138 32.325 32.500 -0.063 0.000 0.718 93 K HN 0.508 nan 8.250 nan 0.000 0.442 94 E N 0.794 120.962 120.200 -0.054 0.000 2.153 94 E HA -0.191 4.160 4.350 0.001 0.000 0.194 94 E C 1.559 178.119 176.600 -0.066 0.000 0.988 94 E CA 0.926 57.293 56.400 -0.055 0.000 0.811 94 E CB 0.284 29.953 29.700 -0.052 0.000 0.746 94 E HN 0.172 nan 8.360 nan 0.000 0.466 95 Q N -1.047 118.713 119.800 -0.066 0.000 2.444 95 Q HA 0.071 4.412 4.340 0.001 0.000 0.206 95 Q C 1.184 177.132 176.000 -0.087 0.000 0.948 95 Q CA 0.939 56.689 55.803 -0.087 0.000 0.946 95 Q CB 1.172 29.863 28.738 -0.078 0.000 1.027 95 Q HN 0.462 nan 8.270 nan 0.000 0.513 96 G N -0.221 108.542 108.800 -0.062 0.000 2.184 96 G HA2 -0.185 3.776 3.960 0.001 0.000 0.206 96 G HA3 -0.185 3.776 3.960 0.001 0.000 0.206 96 G C 0.224 175.109 174.900 -0.025 0.000 0.995 96 G CA 0.214 45.285 45.100 -0.050 0.000 0.651 96 G HN 0.270 nan 8.290 nan 0.000 0.511 97 S N 0.298 115.986 115.700 -0.020 0.000 2.681 97 S HA 0.779 5.250 4.470 0.001 0.000 0.299 97 S C -0.015 174.580 174.600 -0.009 0.000 1.113 97 S CA -0.788 57.411 58.200 -0.002 0.000 1.013 97 S CB 1.904 65.110 63.200 0.010 0.000 1.076 97 S HN 0.272 nan 8.310 nan 0.000 0.534 98 K N 1.137 121.536 120.400 -0.000 0.000 2.123 98 K HA 0.585 4.906 4.320 0.001 0.000 0.248 98 K C -0.686 175.908 176.600 -0.010 0.000 0.969 98 K CA -0.517 55.768 56.287 -0.004 0.000 0.882 98 K CB 1.580 34.086 32.500 0.010 0.000 1.080 98 K HN 0.624 nan 8.250 nan 0.000 0.441 99 I N -0.292 120.272 120.570 -0.011 0.000 2.686 99 I HA 0.547 4.718 4.170 0.001 0.000 0.295 99 I C -0.567 175.610 176.117 0.100 0.000 1.114 99 I CA -0.426 60.880 61.300 0.009 0.000 1.038 99 I CB 2.160 40.123 38.000 -0.060 0.000 1.238 99 I HN 0.656 nan 8.210 nan 0.000 0.420 100 G N 6.374 115.219 108.800 0.074 0.000 2.730 100 G HA2 0.709 4.670 3.960 0.001 0.000 0.289 100 G HA3 0.709 4.670 3.960 0.001 0.000 0.289 100 G C -1.999 172.753 174.900 -0.246 0.000 1.341 100 G CA -0.636 44.436 45.100 -0.047 0.000 0.932 100 G HN 0.653 nan 8.290 nan 0.000 0.481 101 I N -0.667 119.533 120.570 -0.618 0.000 2.686 101 I HA 0.451 4.621 4.170 0.001 0.000 0.295 101 I C -0.799 175.029 176.117 -0.483 0.000 1.114 101 I CA -0.850 59.976 61.300 -0.789 0.000 1.038 101 I CB 2.421 39.417 38.000 -1.674 0.000 1.238 101 I HN 0.500 nan 8.210 nan 0.000 0.420 102 Q N 7.485 127.101 119.800 -0.305 0.000 2.360 102 Q HA 0.443 4.784 4.340 0.001 0.000 0.254 102 Q C -1.589 174.335 176.000 -0.127 0.000 0.975 102 Q CA -0.681 55.027 55.803 -0.158 0.000 0.912 102 Q CB 1.041 29.730 28.738 -0.081 0.000 1.212 102 Q HN 0.636 nan 8.270 nan 0.000 0.452 103 L N 3.313 124.487 121.223 -0.082 0.000 2.319 103 L HA 0.584 4.925 4.340 0.001 0.000 0.280 103 L C -0.058 176.919 176.870 0.179 0.000 1.099 103 L CA -0.357 54.468 54.840 -0.024 0.000 0.828 103 L CB 0.835 42.916 42.059 0.037 0.000 1.150 103 L HN 0.685 nan 8.230 nan 0.000 0.442 104 A N 3.171 126.027 122.820 0.061 0.000 2.532 104 A HA 0.758 5.079 4.320 0.001 0.000 0.290 104 A C -1.438 176.181 177.584 0.058 0.000 1.143 104 A CA -0.467 51.664 52.037 0.158 0.000 0.728 104 A CB 1.903 20.975 19.000 0.119 0.000 1.317 104 A HN 0.737 nan 8.150 nan 0.000 0.414 105 H N 0.326 119.438 119.070 0.069 0.000 3.179 105 H HA 0.510 5.066 4.556 0.001 0.000 0.331 105 H C 0.306 175.661 175.328 0.046 0.000 1.013 105 H CA 0.134 56.216 56.048 0.057 0.000 1.430 105 H CB 1.739 31.614 29.762 0.189 0.000 1.895 105 H HN 0.808 nan 8.280 nan 0.000 0.468 106 A N 3.664 126.492 122.820 0.014 0.000 2.172 106 A HA 0.195 4.516 4.320 0.001 0.000 0.216 106 A C 1.747 179.538 177.584 0.345 0.000 1.154 106 A CA 1.299 53.356 52.037 0.034 0.000 0.701 106 A CB -0.581 18.344 19.000 -0.126 0.000 0.789 106 A HN 1.184 nan 8.150 nan 0.000 0.465 107 G N 0.722 109.837 108.800 0.524 0.000 2.634 107 G HA2 -0.465 3.496 3.960 0.001 0.000 0.309 107 G HA3 -0.465 3.496 3.960 0.001 0.000 0.309 107 G C 1.064 176.101 174.900 0.229 0.000 1.265 107 G CA 1.317 46.647 45.100 0.383 0.000 0.998 107 G HN 1.169 nan 8.290 nan 0.000 0.551 108 R N 0.865 121.451 120.500 0.143 0.000 2.316 108 R HA 0.163 4.504 4.340 0.001 0.000 0.202 108 R C 1.719 178.055 176.300 0.060 0.000 1.029 108 R CA 1.654 57.800 56.100 0.076 0.000 1.018 108 R CB -0.166 30.162 30.300 0.047 0.000 0.888 108 R HN 0.484 nan 8.270 nan 0.000 0.471 109 K N 0.903 121.349 120.400 0.076 0.000 2.387 109 K HA 0.240 4.561 4.320 0.001 0.000 0.198 109 K C -0.009 176.629 176.600 0.064 0.000 1.022 109 K CA 0.041 56.330 56.287 0.003 0.000 1.128 109 K CB 1.028 33.506 32.500 -0.036 0.000 0.853 109 K HN 0.199 nan 8.250 nan 0.000 0.523 110 A N 2.060 124.921 122.820 0.068 0.000 2.492 110 A HA 0.031 4.352 4.320 0.001 0.000 0.254 110 A C -0.293 177.300 177.584 0.016 0.000 1.091 110 A CA 0.017 52.073 52.037 0.031 0.000 0.768 110 A CB 0.014 19.027 19.000 0.022 0.000 1.028 110 A HN 0.269 nan 8.150 nan 0.000 0.498 111 E N 2.501 122.709 120.200 0.013 0.000 2.360 111 E HA 0.413 4.764 4.350 0.001 0.000 0.253 111 E C -1.002 175.599 176.600 0.001 0.000 1.189 111 E CA 0.088 56.492 56.400 0.008 0.000 1.252 111 E CB 0.164 29.869 29.700 0.009 0.000 1.408 111 E HN 0.603 nan 8.360 nan 0.000 0.464 112 L N 0.362 121.579 121.223 -0.010 0.000 2.327 112 L HA 0.438 4.778 4.340 0.001 0.000 0.258 112 L C 0.309 177.165 176.870 -0.024 0.000 1.024 112 L CA -1.314 53.516 54.840 -0.017 0.000 0.825 112 L CB 1.737 43.779 42.059 -0.028 0.000 1.386 112 L HN 0.111 nan 8.230 nan 0.000 0.417 113 E N 1.021 121.207 120.200 -0.023 0.000 2.349 113 E HA 0.556 4.907 4.350 0.001 0.000 0.265 113 E C 0.264 176.843 176.600 -0.036 0.000 1.064 113 E CA 0.361 56.746 56.400 -0.026 0.000 0.886 113 E CB 1.353 31.042 29.700 -0.018 0.000 1.036 113 E HN 0.761 nan 8.360 nan 0.000 0.413 114 G N 2.597 111.371 108.800 -0.043 0.000 2.712 114 G HA2 -0.172 3.788 3.960 0.001 0.000 0.683 114 G HA3 -0.172 3.788 3.960 0.001 0.000 0.683 114 G C -0.929 173.909 174.900 -0.103 0.000 1.320 114 G CA -0.749 44.318 45.100 -0.055 0.000 0.847 114 G HN 0.497 nan 8.290 nan 0.000 0.553 115 D N 0.235 120.546 120.400 -0.150 0.000 2.455 115 D HA 0.402 5.043 4.640 0.001 0.000 0.241 115 D C 1.196 177.205 176.300 -0.485 0.000 1.138 115 D CA 1.161 54.966 54.000 -0.324 0.000 0.877 115 D CB 0.801 41.358 40.800 -0.405 0.000 1.187 115 D HN 0.808 nan 8.370 nan 0.000 0.451 116 I N -1.866 118.392 120.570 -0.519 0.000 2.797 116 I HA 0.633 4.804 4.170 0.001 0.000 0.307 116 I C -0.788 174.956 176.117 -0.623 0.000 1.033 116 I CA -0.974 60.091 61.300 -0.391 0.000 1.071 116 I CB 1.391 39.322 38.000 -0.115 0.000 1.255 116 I HN -0.019 nan 8.210 nan 0.000 0.445 117 F N 2.296 122.288 119.950 0.071 0.000 2.556 117 F HA 0.932 5.460 4.527 0.001 0.000 0.327 117 F C 0.381 176.192 175.800 0.020 0.000 1.059 117 F CA -0.569 57.454 58.000 0.038 0.000 0.953 117 F CB 1.994 41.016 39.000 0.036 0.000 1.227 117 F HN 0.830 nan 8.300 nan 0.000 0.478 118 A N 1.199 124.101 122.820 0.137 0.000 2.586 118 A HA 0.624 4.945 4.320 0.001 0.000 0.290 118 A C -2.435 175.030 177.584 -0.198 0.000 1.086 118 A CA -1.113 50.911 52.037 -0.020 0.000 0.665 118 A CB 0.871 19.837 19.000 -0.057 0.000 1.279 118 A HN 0.403 nan 8.150 nan 0.000 0.423 119 P HA 0.032 nan 4.420 nan 0.000 0.219 119 P C 0.448 177.499 177.300 -0.415 0.000 1.150 119 P CA 1.194 63.749 63.100 -0.909 0.000 0.814 119 P CB 0.270 30.960 31.700 -1.683 0.000 0.787 120 S N -1.305 114.214 115.700 -0.303 0.000 2.564 120 S HA 0.578 5.049 4.470 0.001 0.000 0.274 120 S C -0.510 173.999 174.600 -0.151 0.000 1.124 120 S CA -0.548 57.535 58.200 -0.195 0.000 0.869 120 S CB 1.907 64.972 63.200 -0.225 0.000 1.105 120 S HN 0.103 nan 8.310 nan 0.000 0.472 121 A N 2.419 125.177 122.820 -0.104 0.000 3.026 121 A HA 0.507 4.828 4.320 0.001 0.000 0.272 121 A C -0.288 177.241 177.584 -0.091 0.000 1.782 121 A CA 0.057 52.045 52.037 -0.082 0.000 1.451 121 A CB -1.137 17.831 19.000 -0.054 0.000 1.081 121 A HN 0.642 nan 8.150 nan 0.000 0.611 122 I N 1.387 121.890 120.570 -0.112 0.000 2.478 122 I HA 0.430 4.601 4.170 0.001 0.000 0.287 122 I C 0.551 176.627 176.117 -0.068 0.000 1.042 122 I CA -0.559 60.674 61.300 -0.111 0.000 1.067 122 I CB 1.923 39.807 38.000 -0.194 0.000 1.233 122 I HN 0.448 nan 8.210 nan 0.000 0.431 123 A N 4.599 127.395 122.820 -0.041 0.000 2.386 123 A HA 0.208 4.528 4.320 0.001 0.000 0.248 123 A C 0.634 178.231 177.584 0.022 0.000 1.082 123 A CA -0.049 51.990 52.037 0.004 0.000 0.789 123 A CB 0.154 19.157 19.000 0.004 0.000 1.025 123 A HN 0.782 nan 8.150 nan 0.000 0.490 124 F N 1.329 121.239 119.950 -0.067 0.000 2.102 124 F HA -0.019 4.509 4.527 0.001 0.000 0.298 124 F C 0.689 176.436 175.800 -0.088 0.000 1.105 124 F CA 2.291 60.235 58.000 -0.094 0.000 1.239 124 F CB 0.057 39.005 39.000 -0.086 0.000 0.991 124 F HN 0.754 nan 8.300 nan 0.000 0.474 125 D N -1.830 118.446 120.400 -0.207 0.000 2.768 125 D HA 0.054 4.694 4.640 0.001 0.000 0.327 125 D C 0.345 176.625 176.300 -0.034 0.000 1.302 125 D CA 0.068 53.933 54.000 -0.226 0.000 0.897 125 D CB 0.014 40.644 40.800 -0.283 0.000 1.420 125 D HN 0.274 nan 8.370 nan 0.000 0.494 126 E N -0.957 119.233 120.200 -0.017 0.000 2.333 126 E HA -0.194 4.157 4.350 0.001 0.000 0.198 126 E C 0.650 177.265 176.600 0.026 0.000 1.007 126 E CA 0.970 57.371 56.400 0.002 0.000 0.845 126 E CB -0.243 29.454 29.700 -0.005 0.000 0.766 126 E HN 0.282 nan 8.360 nan 0.000 0.507 127 Q N 0.539 120.374 119.800 0.059 0.000 2.282 127 Q HA 0.252 4.592 4.340 0.001 0.000 0.206 127 Q C -0.086 175.967 176.000 0.087 0.000 0.878 127 Q CA 0.135 55.980 55.803 0.070 0.000 0.944 127 Q CB 1.253 30.044 28.738 0.089 0.000 1.100 127 Q HN 0.086 nan 8.270 nan 0.000 0.509 128 S N 0.372 116.132 115.700 0.100 0.000 2.621 128 S HA 0.718 5.189 4.470 0.001 0.000 0.302 128 S C -0.263 174.369 174.600 0.053 0.000 1.093 128 S CA -0.744 57.519 58.200 0.104 0.000 1.017 128 S CB 1.887 65.203 63.200 0.193 0.000 1.077 128 S HN 0.310 nan 8.310 nan 0.000 0.517 129 A N 1.493 124.332 122.820 0.032 0.000 2.386 129 A HA 0.526 4.847 4.320 0.001 0.000 0.248 129 A C 0.321 177.900 177.584 -0.007 0.000 1.082 129 A CA -0.292 51.746 52.037 0.001 0.000 0.789 129 A CB -0.189 18.799 19.000 -0.020 0.000 1.025 129 A HN 0.659 nan 8.150 nan 0.000 0.490 130 T N 4.751 119.289 114.554 -0.026 0.000 2.794 130 T HA 0.440 4.791 4.350 0.001 0.000 0.296 130 T C -2.004 172.656 174.700 -0.066 0.000 0.949 130 T CA -0.413 61.664 62.100 -0.037 0.000 1.101 130 T CB 0.514 69.359 68.868 -0.039 0.000 0.905 130 T HN 0.628 nan 8.240 nan 0.000 0.516 131 P HA 0.316 nan 4.420 nan 0.000 0.276 131 P C -0.756 176.469 177.300 -0.125 0.000 1.252 131 P CA -0.511 62.522 63.100 -0.113 0.000 0.802 131 P CB 0.736 32.395 31.700 -0.068 0.000 1.035 132 V N 1.285 121.082 119.914 -0.195 0.000 2.465 132 V HA 0.145 4.265 4.120 0.001 0.000 0.279 132 V C 1.081 177.178 176.094 0.006 0.000 1.045 132 V CA -0.374 61.853 62.300 -0.122 0.000 0.938 132 V CB 0.697 32.393 31.823 -0.211 0.000 0.986 132 V HN 0.674 nan 8.190 nan 0.000 0.467 136 A N 0.940 123.791 122.820 0.052 0.000 1.940 136 A HA -0.097 4.223 4.320 0.001 0.000 0.219 136 A C 1.947 179.558 177.584 0.045 0.000 1.176 136 A CA 2.110 54.203 52.037 0.094 0.000 0.631 136 A CB -1.183 17.903 19.000 0.144 0.000 0.814 136 A HN 0.983 nan 8.150 nan 0.000 0.446 137 E N -0.304 119.911 120.200 0.024 0.000 2.085 137 E HA -0.289 4.062 4.350 0.001 0.000 0.194 137 E C 2.010 178.590 176.600 -0.033 0.000 0.994 137 E CA 1.711 58.114 56.400 0.006 0.000 0.801 137 E CB -0.112 29.590 29.700 0.002 0.000 0.743 137 E HN 0.447 nan 8.360 nan 0.000 0.453 138 K N 0.285 120.645 120.400 -0.067 0.000 2.097 138 K HA -0.084 4.237 4.320 0.001 0.000 0.205 138 K C 1.932 178.440 176.600 -0.154 0.000 1.050 138 K CA 1.216 57.423 56.287 -0.133 0.000 0.938 138 K CB -0.315 32.071 32.500 -0.189 0.000 0.718 138 K HN 0.064 nan 8.250 nan 0.000 0.442 139 V N 1.263 121.067 119.914 -0.184 0.000 2.295 139 V HA -0.254 3.866 4.120 0.001 0.000 0.246 139 V C 2.044 178.047 176.094 -0.152 0.000 1.049 139 V CA 2.082 64.181 62.300 -0.334 0.000 1.024 139 V CB -0.414 31.012 31.823 -0.662 0.000 0.648 139 V HN 0.344 nan 8.190 nan 0.000 0.447 140 K N -0.153 120.208 120.400 -0.065 0.000 2.148 140 K HA -0.163 4.158 4.320 0.001 0.000 0.204 140 K C 2.085 178.700 176.600 0.025 0.000 1.050 140 K CA 1.461 57.764 56.287 0.027 0.000 0.942 140 K CB -0.169 32.369 32.500 0.063 0.000 0.724 140 K HN 0.576 nan 8.250 nan 0.000 0.446 141 E N 0.127 120.324 120.200 -0.005 0.000 2.106 141 E HA -0.109 4.241 4.350 0.001 0.000 0.192 141 E C 1.814 178.428 176.600 0.022 0.000 0.984 141 E CA 1.261 57.659 56.400 -0.003 0.000 0.806 141 E CB -0.017 29.660 29.700 -0.038 0.000 0.750 141 E HN 0.238 nan 8.360 nan 0.000 0.458 142 T N 0.803 115.379 114.554 0.036 0.000 2.821 142 T HA -0.098 4.253 4.350 0.001 0.000 0.267 142 T C 2.110 176.956 174.700 0.243 0.000 1.046 142 T CA 0.742 62.919 62.100 0.129 0.000 1.139 142 T CB -0.104 68.850 68.868 0.145 0.000 0.871 142 T HN -0.023 nan 8.240 nan 0.000 0.454 143 V N 1.707 121.728 119.914 0.179 0.000 2.343 143 V HA -0.169 3.952 4.120 0.001 0.000 0.247 143 V C 2.766 178.918 176.094 0.097 0.000 1.051 143 V CA 1.474 63.821 62.300 0.078 0.000 1.036 143 V CB -0.553 31.276 31.823 0.010 0.000 0.654 143 V HN 0.399 nan 8.190 nan 0.000 0.451 144 Q N -0.187 119.656 119.800 0.072 0.000 2.170 144 Q HA -0.199 4.141 4.340 0.001 0.000 0.203 144 Q C 2.179 178.213 176.000 0.058 0.000 0.976 144 Q CA 1.391 57.227 55.803 0.054 0.000 0.858 144 Q CB -0.278 28.481 28.738 0.036 0.000 0.907 144 Q HN 0.724 nan 8.270 nan 0.000 0.433 145 E N -0.575 119.662 120.200 0.060 0.000 2.152 145 E HA -0.103 4.248 4.350 0.001 0.000 0.192 145 E C 1.687 178.263 176.600 -0.041 0.000 0.983 145 E CA 0.450 56.854 56.400 0.006 0.000 0.818 145 E CB -0.104 29.582 29.700 -0.023 0.000 0.758 145 E HN 0.270 nan 8.360 nan 0.000 0.467 146 F N 1.527 121.456 119.950 -0.036 0.000 2.186 146 F HA -0.126 4.402 4.527 0.001 0.000 0.299 146 F C 2.459 178.213 175.800 -0.076 0.000 1.090 146 F CA 1.173 59.128 58.000 -0.074 0.000 1.307 146 F CB 0.004 38.919 39.000 -0.141 0.000 1.019 146 F HN -0.131 nan 8.300 nan 0.000 0.489 147 K N 0.337 120.809 120.400 0.120 0.000 2.026 147 K HA -0.230 4.090 4.320 0.001 0.000 0.208 147 K C 1.999 178.618 176.600 0.030 0.000 1.048 147 K CA 1.711 58.034 56.287 0.059 0.000 0.929 147 K CB -0.201 32.328 32.500 0.048 0.000 0.713 147 K HN 0.263 nan 8.250 nan 0.000 0.439 148 Q N -0.201 119.614 119.800 0.025 0.000 2.124 148 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 148 Q C 2.048 178.043 176.000 -0.008 0.000 0.977 148 Q CA 1.591 57.403 55.803 0.015 0.000 0.850 148 Q CB -0.118 28.635 28.738 0.024 0.000 0.901 148 Q HN 0.449 nan 8.270 nan 0.000 0.429 149 A N 0.810 123.607 122.820 -0.037 0.000 1.898 149 A HA -0.091 4.230 4.320 0.001 0.000 0.216 149 A C 2.264 179.768 177.584 -0.134 0.000 1.181 149 A CA 1.467 53.452 52.037 -0.088 0.000 0.620 149 A CB -0.779 18.130 19.000 -0.153 0.000 0.819 149 A HN 0.396 nan 8.150 nan 0.000 0.442 150 A N -0.080 122.669 122.820 -0.118 0.000 1.933 150 A HA 0.166 4.487 4.320 0.001 0.000 0.218 150 A C 2.477 179.981 177.584 -0.134 0.000 1.175 150 A CA 1.995 53.918 52.037 -0.190 0.000 0.628 150 A CB -0.942 17.987 19.000 -0.118 0.000 0.814 150 A HN 1.026 nan 8.150 nan 0.000 0.444 151 A N -0.054 122.745 122.820 -0.036 0.000 1.902 151 A HA -0.167 4.154 4.320 0.001 0.000 0.217 151 A C 2.248 179.832 177.584 -0.001 0.000 1.181 151 A CA 1.484 53.530 52.037 0.014 0.000 0.623 151 A CB -0.450 18.569 19.000 0.030 0.000 0.818 151 A HN 0.566 nan 8.150 nan 0.000 0.443 152 R N -0.540 119.947 120.500 -0.022 0.000 2.092 152 R HA -0.035 4.305 4.340 0.001 0.000 0.231 152 R C 2.477 178.769 176.300 -0.012 0.000 1.119 152 R CA 1.115 57.215 56.100 -0.000 0.000 0.970 152 R CB -0.483 29.825 30.300 0.013 0.000 0.864 152 R HN 0.501 nan 8.270 nan 0.000 0.440 153 A N 1.798 124.545 122.820 -0.121 0.000 1.902 153 A HA -0.216 4.104 4.320 0.001 0.000 0.217 153 A C 2.113 179.676 177.584 -0.035 0.000 1.181 153 A CA 1.517 53.462 52.037 -0.153 0.000 0.623 153 A CB -0.373 18.317 19.000 -0.516 0.000 0.818 153 A HN 0.238 nan 8.150 nan 0.000 0.443 154 K N -0.274 120.074 120.400 -0.087 0.000 2.026 154 K HA -0.205 4.116 4.320 0.001 0.000 0.208 154 K C 2.080 178.742 176.600 0.103 0.000 1.048 154 K CA 1.704 58.041 56.287 0.084 0.000 0.929 154 K CB -0.218 32.430 32.500 0.247 0.000 0.713 154 K HN 0.600 nan 8.250 nan 0.000 0.439 155 E N -0.220 120.022 120.200 0.069 0.000 2.153 155 E HA -0.164 4.186 4.350 0.001 0.000 0.194 155 E C 1.523 178.147 176.600 0.040 0.000 0.988 155 E CA 0.947 57.380 56.400 0.055 0.000 0.811 155 E CB -0.077 29.650 29.700 0.044 0.000 0.746 155 E HN 0.450 nan 8.360 nan 0.000 0.466 156 A N -0.053 122.798 122.820 0.051 0.000 2.168 156 A HA 0.131 4.452 4.320 0.001 0.000 0.215 156 A C 1.717 179.234 177.584 -0.112 0.000 1.152 156 A CA 1.118 53.168 52.037 0.021 0.000 0.716 156 A CB -0.366 18.713 19.000 0.131 0.000 0.794 156 A HN 0.482 nan 8.150 nan 0.000 0.465 157 G N -2.350 106.410 108.800 -0.066 0.000 2.134 157 G HA2 -0.210 3.750 3.960 0.001 0.000 0.209 157 G HA3 -0.210 3.750 3.960 0.001 0.000 0.209 157 G C -0.028 174.764 174.900 -0.181 0.000 0.993 157 G CA -0.120 44.914 45.100 -0.110 0.000 0.669 157 G HN 0.286 nan 8.290 nan 0.000 0.519 158 F N 1.037 120.913 119.950 -0.125 0.000 2.459 158 F HA 0.335 4.863 4.527 0.001 0.000 0.346 158 F C 1.566 177.346 175.800 -0.032 0.000 1.128 158 F CA 0.361 58.257 58.000 -0.173 0.000 1.268 158 F CB 0.660 39.444 39.000 -0.359 0.000 1.161 158 F HN -0.003 nan 8.300 nan 0.000 0.583 159 D N 0.760 121.265 120.400 0.175 0.000 2.277 159 D HA 0.070 4.710 4.640 0.001 0.000 0.209 159 D C -0.020 176.447 176.300 0.278 0.000 0.970 159 D CA 1.052 55.178 54.000 0.210 0.000 0.874 159 D CB 0.582 41.433 40.800 0.085 0.000 0.982 159 D HN 0.061 nan 8.370 nan 0.000 0.504 160 V N 1.208 121.172 119.914 0.082 0.000 2.925 160 V HA 0.421 4.542 4.120 0.001 0.000 0.311 160 V C -0.444 175.462 176.094 -0.314 0.000 1.104 160 V CA -0.792 61.458 62.300 -0.083 0.000 0.954 160 V CB 3.124 34.696 31.823 -0.418 0.000 1.022 160 V HN -0.115 nan 8.190 nan 0.000 0.427 161 I N 2.630 122.991 120.570 -0.348 0.000 2.436 161 I HA 0.512 4.682 4.170 0.001 0.000 0.289 161 I C -0.428 175.541 176.117 -0.247 0.000 1.010 161 I CA -0.345 60.673 61.300 -0.469 0.000 1.098 161 I CB 2.085 39.646 38.000 -0.732 0.000 1.266 161 I HN 0.738 nan 8.210 nan 0.000 0.434 162 E N 7.074 127.157 120.200 -0.195 0.000 2.187 162 E HA 0.533 4.883 4.350 0.001 0.000 0.268 162 E C -1.304 175.289 176.600 -0.011 0.000 0.896 162 E CA -0.682 55.708 56.400 -0.017 0.000 0.766 162 E CB 1.791 31.529 29.700 0.064 0.000 1.142 162 E HN 0.492 nan 8.360 nan 0.000 0.408 163 I N 3.798 124.387 120.570 0.032 0.000 2.342 163 I HA 0.098 4.268 4.170 0.001 0.000 0.291 163 I C -0.053 176.120 176.117 0.093 0.000 1.010 163 I CA -0.717 60.605 61.300 0.037 0.000 1.308 163 I CB 0.769 38.725 38.000 -0.073 0.000 1.400 163 I HN 0.521 nan 8.210 nan 0.000 0.488 164 H N 6.997 126.106 119.070 0.066 0.000 3.067 164 H HA 0.360 4.917 4.556 0.001 0.000 0.265 164 H C 0.115 175.491 175.328 0.080 0.000 1.234 164 H CA -0.598 55.499 56.048 0.082 0.000 1.452 164 H CB 0.870 30.718 29.762 0.143 0.000 1.527 164 H HN 0.678 nan 8.280 nan 0.000 0.486 165 A N 3.809 126.783 122.820 0.257 0.000 2.630 165 A HA 0.621 4.942 4.320 0.001 0.000 0.290 165 A C 0.619 178.258 177.584 0.093 0.000 1.267 165 A CA 0.284 52.392 52.037 0.120 0.000 0.950 165 A CB -0.077 18.923 19.000 -0.000 0.000 1.144 165 A HN 0.654 nan 8.150 nan 0.000 0.527 166 A N -1.393 121.544 122.820 0.195 0.000 2.548 166 A HA 0.672 4.993 4.320 0.001 0.000 0.262 166 A C 0.346 178.022 177.584 0.153 0.000 1.271 166 A CA -0.240 51.793 52.037 -0.007 0.000 0.839 166 A CB -0.030 18.807 19.000 -0.273 0.000 1.381 166 A HN 0.725 nan 8.150 nan 0.000 0.468 167 H N -1.099 118.093 119.070 0.205 0.000 2.731 167 H HA -0.205 4.351 4.556 0.001 0.000 0.305 167 H C 1.262 176.344 175.328 -0.410 0.000 1.132 167 H CA 1.049 57.087 56.048 -0.017 0.000 1.148 167 H CB -1.456 28.318 29.762 0.020 0.000 1.379 167 H HN 2.173 nan 8.280 nan 0.000 0.398 168 G N -1.663 107.182 108.800 0.075 0.000 2.155 168 G HA2 -0.379 3.581 3.960 0.001 0.000 0.257 168 G HA3 -0.379 3.581 3.960 0.001 0.000 0.257 168 G C 0.155 174.876 174.900 -0.299 0.000 0.983 168 G CA 0.702 45.618 45.100 -0.307 0.000 0.676 168 G HN 0.676 nan 8.290 nan 0.000 0.528 169 Y N -1.571 118.766 120.300 0.062 0.000 2.314 169 Y HA 0.481 5.032 4.550 0.001 0.000 0.359 169 Y C 1.924 177.901 175.900 0.129 0.000 1.360 169 Y CA -0.664 57.456 58.100 0.033 0.000 1.697 169 Y CB -0.010 38.392 38.460 -0.097 0.000 1.630 169 Y HN 0.032 nan 8.280 nan 0.000 0.583 170 L N 0.686 122.147 121.223 0.398 0.000 1.978 170 L HA -0.287 4.053 4.340 0.001 0.000 0.218 170 L C 1.867 179.012 176.870 0.458 0.000 1.075 170 L CA 1.895 56.960 54.840 0.375 0.000 0.767 170 L CB -0.870 41.391 42.059 0.336 0.000 0.890 170 L HN 0.657 nan 8.230 nan 0.000 0.434 171 I N -1.678 119.137 120.570 0.409 0.000 2.226 171 I HA -0.359 3.812 4.170 0.001 0.000 0.245 171 I C 2.510 178.839 176.117 0.353 0.000 1.100 171 I CA 1.715 63.229 61.300 0.356 0.000 1.374 171 I CB -0.631 37.405 38.000 0.060 0.000 1.057 171 I HN 0.476 nan 8.210 nan 0.000 0.413 172 H N 1.094 120.270 119.070 0.177 0.000 2.387 172 H HA -0.191 4.366 4.556 0.001 0.000 0.299 172 H C 2.130 177.549 175.328 0.151 0.000 1.090 172 H CA 1.579 57.712 56.048 0.140 0.000 1.332 172 H CB 0.237 30.055 29.762 0.093 0.000 1.386 172 H HN 0.371 nan 8.280 nan 0.000 0.516 173 E N -0.190 120.129 120.200 0.199 0.000 2.118 173 E HA -0.175 4.176 4.350 0.001 0.000 0.195 173 E C 1.794 178.424 176.600 0.049 0.000 0.992 173 E CA 1.187 57.610 56.400 0.039 0.000 0.804 173 E CB -0.065 29.633 29.700 -0.003 0.000 0.741 173 E HN 0.473 nan 8.360 nan 0.000 0.458 174 F N 0.459 120.446 119.950 0.062 0.000 2.206 174 F HA -0.079 4.448 4.527 0.001 0.000 0.298 174 F C 1.993 177.856 175.800 0.105 0.000 1.090 174 F CA 0.817 58.849 58.000 0.054 0.000 1.323 174 F CB -0.084 38.946 39.000 0.050 0.000 1.028 174 F HN -0.029 nan 8.300 nan 0.000 0.492 175 L N -1.349 120.053 121.223 0.299 0.000 2.093 175 L HA -0.121 4.220 4.340 0.001 0.000 0.208 175 L C 1.309 178.346 176.870 0.279 0.000 1.085 175 L CA 0.661 55.624 54.840 0.204 0.000 0.755 175 L CB -0.559 41.549 42.059 0.081 0.000 0.904 175 L HN -0.038 nan 8.230 nan 0.000 0.435 176 S N -0.059 115.800 115.700 0.266 0.000 2.525 176 S HA 0.228 4.699 4.470 0.001 0.000 0.278 176 S C -1.433 173.260 174.600 0.157 0.000 1.234 176 S CA -1.625 56.709 58.200 0.223 0.000 1.058 176 S CB 1.138 64.456 63.200 0.197 0.000 0.983 176 S HN -0.042 nan 8.310 nan 0.000 0.495 177 P HA -0.030 nan 4.420 nan 0.000 0.226 177 P C 1.252 178.664 177.300 0.187 0.000 1.153 177 P CA 0.701 63.897 63.100 0.161 0.000 0.777 177 P CB 0.082 31.857 31.700 0.126 0.000 0.794 178 L N 0.044 121.343 121.223 0.126 0.000 2.217 178 L HA -0.058 4.282 4.340 0.001 0.000 0.211 178 L C 2.276 179.140 176.870 -0.011 0.000 1.107 178 L CA 1.769 56.668 54.840 0.099 0.000 0.783 178 L CB -0.597 41.495 42.059 0.055 0.000 0.919 178 L HN 0.133 nan 8.230 nan 0.000 0.442 179 S N -2.980 112.685 115.700 -0.058 0.000 2.559 179 S HA 0.106 4.576 4.470 0.001 0.000 0.226 179 S C 0.623 175.079 174.600 -0.240 0.000 1.030 179 S CA -0.466 57.626 58.200 -0.181 0.000 0.956 179 S CB 0.061 63.181 63.200 -0.135 0.000 0.900 179 S HN 0.235 nan 8.310 nan 0.000 0.510 180 N N 1.612 120.253 118.700 -0.097 0.000 2.511 180 N HA 0.301 5.042 4.740 0.001 0.000 0.249 180 N C -0.875 174.734 175.510 0.165 0.000 0.971 180 N CA -0.276 52.728 53.050 -0.076 0.000 0.938 180 N CB 0.604 39.068 38.487 -0.039 0.000 1.131 180 N HN 0.406 nan 8.380 nan 0.000 0.505 181 H N 1.716 120.745 119.070 -0.067 0.000 2.512 181 H HA 0.260 4.817 4.556 0.001 0.000 0.276 181 H C 0.025 175.338 175.328 -0.025 0.000 1.126 181 H CA -0.542 55.487 56.048 -0.031 0.000 1.060 181 H CB 1.049 30.793 29.762 -0.030 0.000 1.646 181 H HN 0.233 nan 8.280 nan 0.000 0.571 182 R N 1.133 121.678 120.500 0.076 0.000 2.734 182 R HA -0.009 4.331 4.340 0.001 0.000 0.266 182 R C 0.915 177.256 176.300 0.069 0.000 1.044 182 R CA 0.841 56.974 56.100 0.055 0.000 1.128 182 R CB 0.460 30.791 30.300 0.052 0.000 1.010 182 R HN 0.269 nan 8.270 nan 0.000 0.461 183 T N -3.027 111.563 114.554 0.060 0.000 3.129 183 T HA 0.058 4.409 4.350 0.001 0.000 0.267 183 T C 0.013 174.742 174.700 0.048 0.000 1.018 183 T CA -0.516 61.613 62.100 0.047 0.000 0.903 183 T CB -0.182 68.707 68.868 0.034 0.000 1.067 183 T HN 0.649 nan 8.240 nan 0.000 0.549 184 D N 1.095 121.538 120.400 0.070 0.000 2.624 184 D HA 0.141 4.782 4.640 0.001 0.000 0.257 184 D C 1.330 177.647 176.300 0.029 0.000 1.167 184 D CA -0.687 53.349 54.000 0.060 0.000 1.086 184 D CB 0.357 41.216 40.800 0.100 0.000 1.210 184 D HN 0.300 nan 8.370 nan 0.000 0.631 185 E N -1.148 119.016 120.200 -0.060 0.000 2.401 185 E HA -0.205 4.145 4.350 0.001 0.000 0.199 185 E C 0.587 177.020 176.600 -0.278 0.000 1.023 185 E CA 0.981 57.254 56.400 -0.213 0.000 0.859 185 E CB -0.589 28.891 29.700 -0.367 0.000 0.780 185 E HN 0.507 nan 8.360 nan 0.000 0.523 186 Y N 0.637 120.998 120.300 0.102 0.000 2.524 186 Y HA 0.388 4.938 4.550 0.001 0.000 0.266 186 Y C 0.923 176.937 175.900 0.190 0.000 1.180 186 Y CA -0.152 58.051 58.100 0.173 0.000 1.244 186 Y CB 1.281 39.898 38.460 0.261 0.000 1.125 186 Y HN 0.112 nan 8.280 nan 0.000 0.524 187 G N -1.637 107.290 108.800 0.212 0.000 2.672 187 G HA2 0.548 4.509 3.960 0.001 0.000 0.292 187 G HA3 0.548 4.509 3.960 0.001 0.000 0.292 187 G C 0.043 175.015 174.900 0.121 0.000 1.375 187 G CA -0.188 45.011 45.100 0.165 0.000 0.890 187 G HN 0.318 nan 8.290 nan 0.000 0.476 188 G N -0.003 108.868 108.800 0.118 0.000 3.110 188 G HA2 0.129 4.090 3.960 0.001 0.000 0.238 188 G HA3 0.129 4.090 3.960 0.001 0.000 0.238 188 G C 0.947 175.915 174.900 0.114 0.000 1.647 188 G CA 0.707 45.862 45.100 0.093 0.000 1.146 188 G HN 2.257 nan 8.290 nan 0.000 0.545 189 S N 2.834 118.600 115.700 0.110 0.000 2.580 189 S HA 0.486 4.957 4.470 0.001 0.000 0.266 189 S C -0.578 174.149 174.600 0.212 0.000 1.354 189 S CA 0.222 58.502 58.200 0.133 0.000 1.008 189 S CB 1.731 64.997 63.200 0.110 0.000 0.898 189 S HN 0.661 nan 8.310 nan 0.000 0.555 190 P HA -0.087 nan 4.420 nan 0.000 0.218 190 P C 0.871 178.507 177.300 0.561 0.000 1.149 190 P CA 1.197 64.564 63.100 0.444 0.000 0.817 190 P CB 0.008 31.918 31.700 0.350 0.000 0.785 191 E N 0.057 120.471 120.200 0.357 0.000 2.051 191 E HA -0.154 4.197 4.350 0.001 0.000 0.192 191 E C 2.009 178.682 176.600 0.122 0.000 0.991 191 E CA 1.257 57.708 56.400 0.086 0.000 0.799 191 E CB -0.751 28.925 29.700 -0.039 0.000 0.748 191 E HN 0.207 nan 8.360 nan 0.000 0.449 192 N N 0.094 118.875 118.700 0.135 0.000 2.216 192 N HA -0.050 4.691 4.740 0.001 0.000 0.183 192 N C 1.478 177.120 175.510 0.220 0.000 1.017 192 N CA 0.793 53.912 53.050 0.115 0.000 0.861 192 N CB -0.012 38.527 38.487 0.086 0.000 0.986 192 N HN 0.049 nan 8.380 nan 0.000 0.428 193 R N -0.953 119.716 120.500 0.281 0.000 2.148 193 R HA -0.087 4.254 4.340 0.001 0.000 0.227 193 R C 1.421 177.904 176.300 0.305 0.000 1.103 193 R CA 0.794 57.087 56.100 0.322 0.000 0.983 193 R CB -0.210 30.285 30.300 0.324 0.000 0.874 193 R HN 0.355 nan 8.270 nan 0.000 0.451 194 Y N 1.011 121.406 120.300 0.159 0.000 2.517 194 Y HA 0.024 4.575 4.550 0.001 0.000 0.281 194 Y C 2.262 178.180 175.900 0.030 0.000 1.125 194 Y CA 0.460 58.580 58.100 0.033 0.000 1.283 194 Y CB -0.001 38.574 38.460 0.192 0.000 1.042 194 Y HN -0.160 nan 8.280 nan 0.000 0.547 195 R N -0.509 120.056 120.500 0.108 0.000 2.103 195 R HA -0.251 4.089 4.340 0.001 0.000 0.242 195 R C 2.022 178.360 176.300 0.063 0.000 1.142 195 R CA 2.024 58.149 56.100 0.041 0.000 0.960 195 R CB -0.767 29.547 30.300 0.023 0.000 0.858 195 R HN 0.435 nan 8.270 nan 0.000 0.439 196 F N 1.171 121.084 119.950 -0.062 0.000 2.069 196 F HA -0.232 4.296 4.527 0.001 0.000 0.298 196 F C 1.925 177.471 175.800 -0.424 0.000 1.113 196 F CA 1.500 59.304 58.000 -0.326 0.000 1.214 196 F CB -0.741 37.776 39.000 -0.806 0.000 0.978 196 F HN 0.092 nan 8.300 nan 0.000 0.474 197 L N 0.889 121.785 121.223 -0.546 0.000 2.083 197 L HA -0.134 4.207 4.340 0.001 0.000 0.209 197 L C 2.615 179.081 176.870 -0.673 0.000 1.083 197 L CA 1.950 56.355 54.840 -0.725 0.000 0.752 197 L CB -1.002 40.627 42.059 -0.716 0.000 0.899 197 L HN 0.223 nan 8.230 nan 0.000 0.433 198 R N -0.355 119.715 120.500 -0.718 0.000 2.083 198 R HA -0.198 4.142 4.340 0.001 0.000 0.237 198 R C 2.130 178.286 176.300 -0.241 0.000 1.137 198 R CA 2.052 57.903 56.100 -0.415 0.000 0.951 198 R CB -0.261 29.905 30.300 -0.222 0.000 0.851 198 R HN 0.536 nan 8.270 nan 0.000 0.434 199 E N 0.109 120.178 120.200 -0.218 0.000 2.106 199 E HA -0.155 4.196 4.350 0.001 0.000 0.192 199 E C 2.065 178.538 176.600 -0.212 0.000 0.984 199 E CA 1.270 57.583 56.400 -0.145 0.000 0.806 199 E CB -0.050 29.624 29.700 -0.043 0.000 0.750 199 E HN 0.431 nan 8.360 nan 0.000 0.458 200 I N 0.935 121.271 120.570 -0.391 0.000 2.179 200 I HA -0.279 3.892 4.170 0.001 0.000 0.242 200 I C 2.320 178.281 176.117 -0.260 0.000 1.088 200 I CA 1.078 62.118 61.300 -0.433 0.000 1.357 200 I CB -0.189 37.315 38.000 -0.827 0.000 1.051 200 I HN 0.106 nan 8.210 nan 0.000 0.409 201 I N 0.588 121.012 120.570 -0.244 0.000 2.163 201 I HA -0.322 3.849 4.170 0.001 0.000 0.243 201 I C 2.100 178.185 176.117 -0.053 0.000 1.085 201 I CA 1.440 62.669 61.300 -0.118 0.000 1.347 201 I CB -0.505 37.443 38.000 -0.086 0.000 1.044 201 I HN 0.244 nan 8.210 nan 0.000 0.408 202 D N 0.505 120.868 120.400 -0.062 0.000 2.117 202 D HA -0.160 4.481 4.640 0.001 0.000 0.197 202 D C 2.184 178.476 176.300 -0.013 0.000 0.987 202 D CA 1.061 55.045 54.000 -0.027 0.000 0.829 202 D CB -0.195 40.586 40.800 -0.031 0.000 0.961 202 D HN 0.287 nan 8.370 nan 0.000 0.460 203 E N 0.390 120.573 120.200 -0.029 0.000 2.072 203 E HA -0.068 4.283 4.350 0.001 0.000 0.191 203 E C 2.431 179.044 176.600 0.023 0.000 0.985 203 E CA 0.188 56.585 56.400 -0.004 0.000 0.801 203 E CB -0.240 29.452 29.700 -0.013 0.000 0.750 203 E HN 0.128 nan 8.360 nan 0.000 0.452 204 V N 1.723 121.649 119.914 0.020 0.000 2.407 204 V HA -0.244 3.877 4.120 0.001 0.000 0.248 204 V C 2.162 178.332 176.094 0.128 0.000 1.055 204 V CA 1.655 63.997 62.300 0.069 0.000 1.049 204 V CB -0.366 31.489 31.823 0.053 0.000 0.662 204 V HN 0.228 nan 8.190 nan 0.000 0.455 205 K N -0.382 120.073 120.400 0.091 0.000 2.360 205 K HA -0.171 4.150 4.320 0.001 0.000 0.201 205 K C 2.060 178.697 176.600 0.062 0.000 1.046 205 K CA 1.019 57.356 56.287 0.083 0.000 0.945 205 K CB -0.140 32.386 32.500 0.044 0.000 0.750 205 K HN 0.580 nan 8.250 nan 0.000 0.464 206 Q N 0.087 119.921 119.800 0.056 0.000 2.378 206 Q HA -0.057 4.283 4.340 0.001 0.000 0.205 206 Q C 1.736 177.773 176.000 0.060 0.000 0.954 206 Q CA 1.085 56.914 55.803 0.043 0.000 0.901 206 Q CB 0.449 29.206 28.738 0.032 0.000 0.981 206 Q HN 0.286 nan 8.270 nan 0.000 0.483 207 V N -5.302 114.672 119.914 0.101 0.000 3.502 207 V HA 0.279 4.400 4.120 0.001 0.000 0.288 207 V C -0.118 176.117 176.094 0.234 0.000 1.461 207 V CA -0.587 61.789 62.300 0.127 0.000 1.029 207 V CB 0.405 32.292 31.823 0.107 0.000 0.843 207 V HN 0.314 nan 8.190 nan 0.000 0.438 208 W N 1.594 122.889 121.300 -0.009 0.000 2.756 208 W HA 0.486 5.147 4.660 0.001 0.000 0.333 208 W C -1.236 175.278 176.519 -0.009 0.000 1.025 208 W CA -0.400 56.938 57.345 -0.012 0.000 1.246 208 W CB 2.331 31.779 29.460 -0.021 0.000 1.358 208 W HN 0.118 nan 8.180 nan 0.000 0.444 209 D N 3.140 123.214 120.400 -0.543 0.000 2.398 209 D HA 0.107 4.748 4.640 0.001 0.000 0.210 209 D C 1.224 177.053 176.300 -0.786 0.000 1.094 209 D CA 0.151 53.846 54.000 -0.507 0.000 0.839 209 D CB 1.140 41.762 40.800 -0.297 0.000 0.963 209 D HN 0.424 nan 8.370 nan 0.000 0.506 210 G N 1.552 109.336 108.800 -1.693 0.000 2.535 210 G HA2 0.316 4.277 3.960 0.001 0.000 0.282 210 G HA3 0.316 4.277 3.960 0.001 0.000 0.282 210 G C -2.545 172.081 174.900 -0.457 0.000 1.350 210 G CA -0.952 43.409 45.100 -1.232 0.000 1.039 210 G HN -0.142 nan 8.290 nan 0.000 0.509 211 P HA 0.158 nan 4.420 nan 0.000 0.262 211 P C -0.714 176.775 177.300 0.315 0.000 1.182 211 P CA 0.141 63.331 63.100 0.149 0.000 0.761 211 P CB 0.676 32.430 31.700 0.090 0.000 0.795 212 L N 5.746 127.157 121.223 0.314 0.000 2.372 212 L HA 0.562 4.903 4.340 0.001 0.000 0.274 212 L C -1.409 175.741 176.870 0.467 0.000 0.988 212 L CA -0.365 54.671 54.840 0.327 0.000 0.833 212 L CB 0.323 42.553 42.059 0.285 0.000 1.236 212 L HN 0.088 nan 8.230 nan 0.000 0.410 213 F N 4.163 124.173 119.950 0.099 0.000 2.483 213 F HA 0.744 5.272 4.527 0.001 0.000 0.329 213 F C -0.034 175.781 175.800 0.025 0.000 1.064 213 F CA -1.307 56.734 58.000 0.069 0.000 0.986 213 F CB 2.155 41.209 39.000 0.091 0.000 1.218 213 F HN 0.074 nan 8.300 nan 0.000 0.484 214 V N 2.371 122.394 119.914 0.181 0.000 2.569 214 V HA 0.429 4.549 4.120 0.001 0.000 0.301 214 V C -0.366 175.727 176.094 -0.002 0.000 1.044 214 V CA -1.023 61.319 62.300 0.071 0.000 0.874 214 V CB 2.064 33.913 31.823 0.044 0.000 1.002 214 V HN 0.689 nan 8.190 nan 0.000 0.424 215 R N 3.925 124.406 120.500 -0.032 0.000 2.312 215 R HA 0.788 5.129 4.340 0.001 0.000 0.311 215 R C -0.754 175.477 176.300 -0.115 0.000 1.004 215 R CA -0.289 55.733 56.100 -0.129 0.000 0.902 215 R CB 1.624 31.798 30.300 -0.210 0.000 1.073 215 R HN 0.686 nan 8.270 nan 0.000 0.457 216 V N 0.236 120.041 119.914 -0.183 0.000 3.074 216 V HA 0.582 4.703 4.120 0.001 0.000 0.314 216 V C -0.602 175.272 176.094 -0.367 0.000 1.117 216 V CA -0.880 61.283 62.300 -0.229 0.000 1.014 216 V CB 2.234 33.955 31.823 -0.170 0.000 1.057 216 V HN 0.696 nan 8.190 nan 0.000 0.438 217 S N 1.659 117.058 115.700 -0.501 0.000 2.434 217 S HA 0.602 5.072 4.470 0.001 0.000 0.318 217 S C 1.124 175.223 174.600 -0.836 0.000 1.062 217 S CA 0.136 58.059 58.200 -0.462 0.000 1.116 217 S CB 0.880 63.899 63.200 -0.302 0.000 0.977 217 S HN 1.365 nan 8.310 nan 0.000 0.480 218 A N 2.837 125.091 122.820 -0.943 0.000 2.225 218 A HA 0.169 4.489 4.320 0.001 0.000 0.215 218 A C 1.095 178.055 177.584 -1.040 0.000 1.164 218 A CA 0.682 51.957 52.037 -1.269 0.000 0.710 218 A CB 0.008 18.283 19.000 -1.209 0.000 0.780 218 A HN 0.593 nan 8.150 nan 0.000 0.473 219 S N -2.136 113.067 115.700 -0.829 0.000 2.537 219 S HA 0.423 4.894 4.470 0.001 0.000 0.271 219 S C -1.028 173.361 174.600 -0.352 0.000 1.148 219 S CA -0.602 57.239 58.200 -0.598 0.000 0.868 219 S CB 1.151 63.783 63.200 -0.947 0.000 1.115 219 S HN 0.149 nan 8.310 nan 0.000 0.461 220 D N 1.411 121.745 120.400 -0.109 0.000 2.360 220 D HA 0.176 4.816 4.640 0.001 0.000 0.210 220 D C -0.203 176.223 176.300 0.210 0.000 1.047 220 D CA 0.376 54.446 54.000 0.117 0.000 0.854 220 D CB -0.198 40.696 40.800 0.156 0.000 0.936 220 D HN 0.668 nan 8.370 nan 0.000 0.514 221 Y N 0.148 120.515 120.300 0.113 0.000 3.617 221 Y HA -0.281 4.270 4.550 0.001 0.000 0.215 221 Y C -0.068 175.889 175.900 0.095 0.000 1.178 221 Y CA 0.546 58.717 58.100 0.118 0.000 1.517 221 Y CB -2.332 36.209 38.460 0.135 0.000 1.457 221 Y HN -0.155 nan 8.280 nan 0.000 0.615 222 T N -0.404 114.258 114.554 0.180 0.000 2.933 222 T HA 0.229 4.579 4.350 0.001 0.000 0.305 222 T C -0.525 174.230 174.700 0.092 0.000 1.092 222 T CA -1.201 60.977 62.100 0.131 0.000 1.008 222 T CB 1.803 70.739 68.868 0.114 0.000 1.102 222 T HN -0.033 nan 8.240 nan 0.000 0.469 223 D N 2.520 122.966 120.400 0.077 0.000 2.493 223 D HA 0.086 4.726 4.640 0.001 0.000 0.240 223 D C 0.722 177.054 176.300 0.053 0.000 1.142 223 D CA 0.680 54.715 54.000 0.059 0.000 0.872 223 D CB 0.571 41.400 40.800 0.049 0.000 1.173 223 D HN 0.631 nan 8.370 nan 0.000 0.467 224 K N -0.500 119.928 120.400 0.046 0.000 3.547 224 K HA -0.146 4.175 4.320 0.001 0.000 0.309 224 K C 0.771 177.406 176.600 0.058 0.000 1.324 224 K CA 0.952 57.266 56.287 0.044 0.000 0.988 224 K CB -1.332 31.193 32.500 0.042 0.000 1.261 224 K HN 0.600 nan 8.250 nan 0.000 0.444 225 G N 0.492 109.331 108.800 0.065 0.000 2.568 225 G HA2 0.623 4.584 3.960 0.001 0.000 0.293 225 G HA3 0.623 4.584 3.960 0.001 0.000 0.293 225 G C -0.119 174.825 174.900 0.075 0.000 1.347 225 G CA -0.911 44.239 45.100 0.084 0.000 1.039 225 G HN 0.043 nan 8.290 nan 0.000 0.523 226 L N 0.623 121.912 121.223 0.109 0.000 2.417 226 L HA 0.365 4.705 4.340 0.001 0.000 0.268 226 L C -0.063 176.833 176.870 0.045 0.000 1.158 226 L CA -0.511 54.382 54.840 0.088 0.000 0.819 226 L CB 1.032 43.209 42.059 0.197 0.000 1.112 226 L HN 0.744 nan 8.230 nan 0.000 0.458 227 D N 0.743 121.144 120.400 0.002 0.000 2.714 227 D HA 0.212 4.852 4.640 0.001 0.000 0.278 227 D C 0.569 176.858 176.300 -0.018 0.000 1.102 227 D CA -0.795 53.184 54.000 -0.034 0.000 1.108 227 D CB 0.910 41.697 40.800 -0.022 0.000 1.444 227 D HN 0.261 nan 8.370 nan 0.000 0.568 228 I N 0.536 121.087 120.570 -0.033 0.000 2.335 228 I HA -0.130 4.041 4.170 0.001 0.000 0.251 228 I C 2.015 178.114 176.117 -0.030 0.000 1.129 228 I CA 1.916 63.213 61.300 -0.004 0.000 1.402 228 I CB -0.826 37.255 38.000 0.135 0.000 1.069 228 I HN 0.569 nan 8.210 nan 0.000 0.424 229 A N -0.197 122.585 122.820 -0.064 0.000 1.902 229 A HA -0.234 4.087 4.320 0.001 0.000 0.217 229 A C 2.076 179.509 177.584 -0.251 0.000 1.181 229 A CA 2.081 54.041 52.037 -0.127 0.000 0.623 229 A CB -0.885 18.050 19.000 -0.109 0.000 0.818 229 A HN 0.520 nan 8.150 nan 0.000 0.443 230 D N -1.031 119.188 120.400 -0.301 0.000 2.117 230 D HA -0.143 4.498 4.640 0.001 0.000 0.197 230 D C 1.609 177.386 176.300 -0.870 0.000 0.987 230 D CA 1.279 54.916 54.000 -0.605 0.000 0.829 230 D CB -0.425 40.060 40.800 -0.524 0.000 0.961 230 D HN 0.588 nan 8.370 nan 0.000 0.460 231 H N 0.296 119.154 119.070 -0.352 0.000 2.495 231 H HA 0.063 4.619 4.556 0.001 0.000 0.287 231 H C 2.375 177.596 175.328 -0.179 0.000 1.033 231 H CA 0.301 56.247 56.048 -0.170 0.000 1.307 231 H CB 0.332 30.038 29.762 -0.092 0.000 1.401 231 H HN 0.211 nan 8.280 nan 0.000 0.555 232 I N 0.063 120.545 120.570 -0.147 0.000 2.315 232 I HA -0.137 4.033 4.170 0.001 0.000 0.248 232 I C 2.737 178.687 176.117 -0.278 0.000 1.117 232 I CA 0.996 62.207 61.300 -0.148 0.000 1.404 232 I CB -0.270 37.651 38.000 -0.132 0.000 1.071 232 I HN 0.197 nan 8.210 nan 0.000 0.419 233 G N 0.810 109.325 108.800 -0.475 0.000 2.404 233 G HA2 -0.227 3.734 3.960 0.001 0.000 0.215 233 G HA3 -0.227 3.734 3.960 0.001 0.000 0.215 233 G C 1.406 175.809 174.900 -0.829 0.000 1.174 233 G CA 0.454 45.113 45.100 -0.733 0.000 0.780 233 G HN 0.186 nan 8.290 nan 0.000 0.537 234 F N 1.895 121.525 119.950 -0.533 0.000 2.171 234 F HA 0.102 4.629 4.527 0.001 0.000 0.300 234 F C 2.997 178.703 175.800 -0.157 0.000 1.090 234 F CA 0.225 58.013 58.000 -0.353 0.000 1.293 234 F CB -0.900 38.065 39.000 -0.059 0.000 1.013 234 F HN 0.253 nan 8.300 nan 0.000 0.486 235 A N 0.132 122.987 122.820 0.058 0.000 1.933 235 A HA -0.218 4.103 4.320 0.001 0.000 0.218 235 A C 2.279 179.872 177.584 0.015 0.000 1.175 235 A CA 1.692 53.764 52.037 0.058 0.000 0.628 235 A CB -0.652 18.360 19.000 0.019 0.000 0.814 235 A HN 0.345 nan 8.150 nan 0.000 0.444 236 K N -1.495 118.845 120.400 -0.102 0.000 2.097 236 K HA -0.116 4.204 4.320 0.001 0.000 0.206 236 K C 0.521 177.157 176.600 0.061 0.000 1.049 236 K CA 0.726 56.965 56.287 -0.079 0.000 0.933 236 K CB -0.158 32.222 32.500 -0.201 0.000 0.717 236 K HN 0.580 nan 8.250 nan 0.000 0.442 240 E N 1.005 121.278 120.200 0.122 0.000 2.153 240 E HA -0.153 4.197 4.350 0.001 0.000 0.194 240 E C 1.225 177.880 176.600 0.092 0.000 0.988 240 E CA 1.247 57.710 56.400 0.104 0.000 0.811 240 E CB 0.042 29.818 29.700 0.127 0.000 0.746 240 E HN 0.393 nan 8.360 nan 0.000 0.466 241 Q N -0.654 119.216 119.800 0.116 0.000 2.451 241 Q HA 0.032 4.372 4.340 0.001 0.000 0.206 241 Q C 0.860 176.906 176.000 0.076 0.000 0.947 241 Q CA 0.518 56.378 55.803 0.094 0.000 0.937 241 Q CB 0.747 29.557 28.738 0.121 0.000 1.025 241 Q HN 0.429 nan 8.270 nan 0.000 0.511 242 G N 0.400 109.247 108.800 0.079 0.000 2.144 242 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 242 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 242 G C 0.066 175.018 174.900 0.086 0.000 0.988 242 G CA -0.185 44.955 45.100 0.067 0.000 0.659 242 G HN 0.179 nan 8.290 nan 0.000 0.522 243 V N 1.417 121.393 119.914 0.104 0.000 2.572 243 V HA 0.191 4.311 4.120 0.001 0.000 0.291 243 V C 1.294 177.460 176.094 0.119 0.000 1.039 243 V CA 0.673 63.048 62.300 0.124 0.000 1.055 243 V CB 1.284 33.181 31.823 0.123 0.000 0.969 243 V HN 0.339 nan 8.190 nan 0.000 0.482 244 D N 3.128 123.627 120.400 0.165 0.000 2.240 244 D HA 0.154 4.794 4.640 0.001 0.000 0.206 244 D C 0.267 176.607 176.300 0.067 0.000 0.963 244 D CA 0.871 54.961 54.000 0.150 0.000 0.863 244 D CB 0.943 41.890 40.800 0.245 0.000 0.973 244 D HN 0.374 nan 8.370 nan 0.000 0.501 245 L N 0.174 121.400 121.223 0.005 0.000 2.556 245 L HA 0.384 4.725 4.340 0.001 0.000 0.257 245 L C -1.898 174.847 176.870 -0.208 0.000 0.955 245 L CA -0.590 54.116 54.840 -0.222 0.000 0.850 245 L CB 2.633 44.306 42.059 -0.643 0.000 1.398 245 L HN -0.285 nan 8.230 nan 0.000 0.412 246 I N 3.161 123.621 120.570 -0.184 0.000 2.355 246 I HA 0.274 4.444 4.170 0.001 0.000 0.288 246 I C -0.900 175.068 176.117 -0.249 0.000 0.999 246 I CA -0.455 60.755 61.300 -0.149 0.000 1.163 246 I CB 1.555 39.512 38.000 -0.070 0.000 1.316 246 I HN 0.526 nan 8.210 nan 0.000 0.454 247 D N 6.601 126.820 120.400 -0.303 0.000 2.352 247 D HA 0.136 4.777 4.640 0.001 0.000 0.245 247 D C -0.667 175.410 176.300 -0.371 0.000 1.224 247 D CA -0.225 53.473 54.000 -0.503 0.000 0.879 247 D CB 0.673 41.177 40.800 -0.493 0.000 1.057 247 D HN 0.408 nan 8.370 nan 0.000 0.491 248 C N 4.137 123.236 119.300 -0.334 0.000 2.158 248 C HA 0.417 4.878 4.460 0.001 0.000 0.350 248 C C 1.035 175.922 174.990 -0.173 0.000 1.064 248 C CA -0.580 58.306 59.018 -0.219 0.000 1.507 248 C CB -1.252 26.419 27.740 -0.115 0.000 1.934 248 C HN 0.556 nan 8.230 nan 0.000 0.479 249 S N 1.966 117.559 115.700 -0.179 0.000 2.618 249 S HA 0.875 5.346 4.470 0.001 0.000 0.284 249 S C 0.028 174.579 174.600 -0.082 0.000 1.102 249 S CA 0.019 58.187 58.200 -0.054 0.000 0.984 249 S CB 1.287 64.537 63.200 0.083 0.000 1.280 249 S HN 1.005 nan 8.310 nan 0.000 0.525 250 S N -1.226 114.522 115.700 0.079 0.000 2.595 250 S HA 0.643 5.114 4.470 0.001 0.000 0.270 250 S C 0.061 174.845 174.600 0.306 0.000 1.145 250 S CA -0.043 58.191 58.200 0.056 0.000 0.825 250 S CB 0.327 63.604 63.200 0.128 0.000 1.107 250 S HN 2.244 nan 8.310 nan 0.000 0.461 251 G N 0.994 109.998 108.800 0.341 0.000 2.752 251 G HA2 0.302 4.263 3.960 0.001 0.000 0.234 251 G HA3 0.302 4.263 3.960 0.001 0.000 0.234 251 G C 0.699 175.804 174.900 0.342 0.000 1.367 251 G CA 1.388 46.742 45.100 0.423 0.000 0.879 251 G HN 2.628 nan 8.290 nan 0.000 0.563 252 A N -3.254 119.718 122.820 0.254 0.000 3.201 252 A HA -0.075 4.245 4.320 0.001 0.000 0.260 252 A C 1.832 179.492 177.584 0.126 0.000 1.222 252 A CA 1.896 54.030 52.037 0.162 0.000 1.124 252 A CB -1.740 17.294 19.000 0.057 0.000 1.155 252 A HN 2.438 nan 8.150 nan 0.000 0.924 253 L N -0.362 120.922 121.223 0.102 0.000 2.109 253 L HA 0.351 4.691 4.340 0.001 0.000 0.207 253 L C 0.985 177.914 176.870 0.099 0.000 1.086 253 L CA 2.579 57.364 54.840 -0.091 0.000 0.760 253 L CB 0.294 42.178 42.059 -0.290 0.000 0.910 253 L HN 1.301 nan 8.230 nan 0.000 0.437 254 V N -5.175 114.769 119.914 0.051 0.000 3.188 254 V HA 0.431 4.552 4.120 0.001 0.000 0.305 254 V C -0.615 175.391 176.094 -0.146 0.000 1.232 254 V CA -1.155 61.029 62.300 -0.193 0.000 1.043 254 V CB 1.001 32.733 31.823 -0.152 0.000 1.068 254 V HN 0.065 nan 8.190 nan 0.000 0.439 255 H N 1.422 120.404 119.070 -0.147 0.000 2.848 255 H HA 0.740 5.297 4.556 0.001 0.000 0.341 255 H C 0.356 175.684 175.328 -0.001 0.000 1.060 255 H CA 1.020 57.040 56.048 -0.046 0.000 1.444 255 H CB 1.351 31.052 29.762 -0.102 0.000 1.446 255 H HN 1.227 nan 8.280 nan 0.000 0.583 256 A N 2.582 125.495 122.820 0.155 0.000 2.606 256 A HA 0.223 4.544 4.320 0.001 0.000 0.293 256 A C -0.956 176.651 177.584 0.039 0.000 1.082 256 A CA -0.870 51.230 52.037 0.105 0.000 0.685 256 A CB 1.658 20.753 19.000 0.160 0.000 1.284 256 A HN 0.576 nan 8.150 nan 0.000 0.408 257 D N 1.226 121.637 120.400 0.019 0.000 2.336 257 D HA 0.482 5.123 4.640 0.001 0.000 0.249 257 D C -0.642 175.589 176.300 -0.116 0.000 1.213 257 D CA 0.410 54.394 54.000 -0.027 0.000 0.870 257 D CB 0.039 40.841 40.800 0.003 0.000 1.076 257 D HN 0.371 nan 8.370 nan 0.000 0.483 258 I N 3.507 123.963 120.570 -0.191 0.000 2.436 258 I HA 0.210 4.381 4.170 0.001 0.000 0.289 258 I C 0.506 176.504 176.117 -0.199 0.000 1.010 258 I CA -0.855 60.232 61.300 -0.355 0.000 1.098 258 I CB 1.671 39.378 38.000 -0.488 0.000 1.266 258 I HN 0.303 nan 8.210 nan 0.000 0.434 259 N N 6.269 124.910 118.700 -0.099 0.000 2.402 259 N HA 0.231 4.972 4.740 0.001 0.000 0.259 259 N C -1.040 174.429 175.510 -0.068 0.000 1.167 259 N CA -0.320 52.744 53.050 0.022 0.000 0.949 259 N CB 0.754 39.349 38.487 0.180 0.000 1.212 259 N HN 0.292 nan 8.380 nan 0.000 0.493 260 V N 5.315 125.077 119.914 -0.253 0.000 2.439 260 V HA 0.572 4.693 4.120 0.001 0.000 0.282 260 V C -0.244 175.696 176.094 -0.257 0.000 1.039 260 V CA -0.355 61.526 62.300 -0.699 0.000 0.913 260 V CB 0.279 31.676 31.823 -0.710 0.000 0.983 260 V HN 0.593 nan 8.190 nan 0.000 0.460 261 F N 3.106 122.888 119.950 -0.280 0.000 2.773 261 F HA 0.715 5.242 4.527 0.001 0.000 0.314 261 F C -3.266 172.583 175.800 0.083 0.000 1.160 261 F CA -3.063 54.903 58.000 -0.056 0.000 0.920 261 F CB 0.867 39.860 39.000 -0.012 0.000 1.323 261 F HN 0.217 nan 8.300 nan 0.000 0.457 262 P HA 0.271 nan 4.420 nan 0.000 0.260 262 P C 0.563 178.008 177.300 0.242 0.000 1.185 262 P CA 1.832 65.067 63.100 0.225 0.000 0.763 262 P CB 0.452 32.273 31.700 0.202 0.000 0.776 263 G N 3.302 112.172 108.800 0.115 0.000 2.160 263 G HA2 -0.331 3.630 3.960 0.001 0.000 0.251 263 G HA3 -0.331 3.630 3.960 0.001 0.000 0.251 263 G C 0.661 175.495 174.900 -0.110 0.000 1.008 263 G CA 0.447 45.571 45.100 0.041 0.000 0.724 263 G HN 0.685 nan 8.290 nan 0.000 0.514 264 Y N -1.426 118.503 120.300 -0.618 0.000 2.483 264 Y HA 0.178 4.729 4.550 0.001 0.000 0.291 264 Y C 2.064 177.699 175.900 -0.441 0.000 1.143 264 Y CA 1.594 59.084 58.100 -1.015 0.000 1.289 264 Y CB 0.118 37.726 38.460 -1.420 0.000 0.983 264 Y HN 0.414 nan 8.280 nan 0.000 0.556 265 Q N -0.131 119.250 119.800 -0.699 0.000 2.217 265 Q HA 0.142 4.483 4.340 0.001 0.000 0.217 265 Q C 1.746 177.555 176.000 -0.319 0.000 0.844 265 Q CA 0.035 55.535 55.803 -0.505 0.000 0.957 265 Q CB 0.802 29.292 28.738 -0.414 0.000 1.127 265 Q HN 0.432 nan 8.270 nan 0.000 0.503 266 V N 0.820 120.579 119.914 -0.259 0.000 2.490 266 V HA -0.266 3.854 4.120 0.001 0.000 0.250 266 V C 2.365 178.368 176.094 -0.152 0.000 1.061 266 V CA 2.232 64.447 62.300 -0.142 0.000 1.064 266 V CB -0.544 31.240 31.823 -0.066 0.000 0.670 266 V HN 0.484 nan 8.190 nan 0.000 0.461 267 S N -0.002 115.539 115.700 -0.265 0.000 2.399 267 S HA -0.191 4.280 4.470 0.001 0.000 0.231 267 S C 1.910 176.420 174.600 -0.151 0.000 1.022 267 S CA 1.486 59.551 58.200 -0.225 0.000 0.983 267 S CB -0.845 62.191 63.200 -0.274 0.000 0.803 267 S HN 0.584 nan 8.310 nan 0.000 0.480 268 F N 2.222 122.136 119.950 -0.061 0.000 2.146 268 F HA 0.084 4.611 4.527 0.001 0.000 0.298 268 F C 3.035 178.783 175.800 -0.087 0.000 1.096 268 F CA 0.512 58.460 58.000 -0.085 0.000 1.275 268 F CB -0.610 38.311 39.000 -0.131 0.000 1.008 268 F HN 0.325 nan 8.300 nan 0.000 0.480 269 A N -0.121 122.749 122.820 0.083 0.000 1.933 269 A HA -0.230 4.091 4.320 0.001 0.000 0.218 269 A C 2.093 179.676 177.584 -0.000 0.000 1.175 269 A CA 1.865 53.906 52.037 0.006 0.000 0.628 269 A CB -0.782 18.199 19.000 -0.032 0.000 0.814 269 A HN 0.450 nan 8.150 nan 0.000 0.444 270 E N -0.118 120.080 120.200 -0.004 0.000 2.072 270 E HA -0.178 4.172 4.350 0.001 0.000 0.191 270 E C 1.946 178.547 176.600 0.002 0.000 0.985 270 E CA 1.255 57.652 56.400 -0.006 0.000 0.801 270 E CB -0.069 29.623 29.700 -0.013 0.000 0.750 270 E HN 0.621 nan 8.360 nan 0.000 0.452 271 K N 0.192 120.602 120.400 0.016 0.000 2.057 271 K HA -0.078 4.243 4.320 0.001 0.000 0.206 271 K C 2.190 178.797 176.600 0.010 0.000 1.050 271 K CA 1.130 57.428 56.287 0.019 0.000 0.935 271 K CB -0.042 32.485 32.500 0.045 0.000 0.715 271 K HN 0.206 nan 8.250 nan 0.000 0.439 272 I N 0.658 121.238 120.570 0.017 0.000 2.315 272 I HA -0.247 3.923 4.170 0.001 0.000 0.248 272 I C 2.682 178.792 176.117 -0.011 0.000 1.117 272 I CA 0.934 62.234 61.300 -0.000 0.000 1.404 272 I CB -0.159 37.842 38.000 0.001 0.000 1.071 272 I HN 0.152 nan 8.210 nan 0.000 0.419 273 R N 1.007 121.501 120.500 -0.010 0.000 2.073 273 R HA -0.246 4.095 4.340 0.001 0.000 0.234 273 R C 2.272 178.565 176.300 -0.011 0.000 1.134 273 R CA 2.071 58.163 56.100 -0.013 0.000 0.952 273 R CB -0.173 30.119 30.300 -0.013 0.000 0.850 273 R HN 0.363 nan 8.270 nan 0.000 0.433 274 E N -0.099 120.096 120.200 -0.009 0.000 2.046 274 E HA -0.200 4.151 4.350 0.001 0.000 0.190 274 E C 1.955 178.546 176.600 -0.015 0.000 0.982 274 E CA 1.162 57.556 56.400 -0.010 0.000 0.800 274 E CB 0.127 29.822 29.700 -0.008 0.000 0.756 274 E HN 0.463 nan 8.360 nan 0.000 0.449 275 Q N -0.735 119.053 119.800 -0.020 0.000 2.245 275 Q HA 0.042 4.382 4.340 0.001 0.000 0.201 275 Q C 1.488 177.465 176.000 -0.040 0.000 0.955 275 Q CA 0.948 56.732 55.803 -0.032 0.000 0.870 275 Q CB 0.400 29.114 28.738 -0.040 0.000 0.945 275 Q HN 0.245 nan 8.270 nan 0.000 0.461 276 A N 0.408 123.207 122.820 -0.034 0.000 2.390 276 A HA 0.080 4.401 4.320 0.001 0.000 0.232 276 A C -0.083 177.491 177.584 -0.016 0.000 1.233 276 A CA -0.001 52.016 52.037 -0.034 0.000 0.907 276 A CB 0.266 19.244 19.000 -0.036 0.000 0.967 276 A HN 0.296 nan 8.150 nan 0.000 0.512 280 T N -0.720 113.786 114.554 -0.080 0.000 2.906 280 T HA 0.849 5.200 4.350 0.001 0.000 0.295 280 T C 0.105 174.741 174.700 -0.107 0.000 1.075 280 T CA -0.195 61.837 62.100 -0.113 0.000 1.005 280 T CB 1.879 70.699 68.868 -0.080 0.000 1.136 280 T HN 1.988 nan 8.240 nan 0.000 0.498 281 G N 0.022 108.709 108.800 -0.188 0.000 2.416 281 G HA2 0.665 4.625 3.960 0.001 0.000 0.324 281 G HA3 0.665 4.625 3.960 0.001 0.000 0.324 281 G C -0.437 174.335 174.900 -0.214 0.000 1.194 281 G CA -0.817 44.186 45.100 -0.161 0.000 0.922 281 G HN 1.089 nan 8.290 nan 0.000 0.467 282 A N 1.377 124.171 122.820 -0.044 0.000 2.306 282 A HA 0.835 5.156 4.320 0.001 0.000 0.314 282 A C -0.531 177.042 177.584 -0.018 0.000 1.164 282 A CA -0.750 51.256 52.037 -0.052 0.000 0.822 282 A CB 1.783 20.779 19.000 -0.007 0.000 1.130 282 A HN 1.591 nan 8.150 nan 0.000 0.496 283 V N 1.120 120.993 119.914 -0.069 0.000 3.120 283 V HA 0.843 4.963 4.120 0.001 0.000 0.303 283 V C 0.046 176.094 176.094 -0.077 0.000 1.238 283 V CA 0.969 63.259 62.300 -0.016 0.000 1.008 283 V CB 1.960 33.772 31.823 -0.019 0.000 1.064 283 V HN 2.612 nan 8.190 nan 0.000 0.434 287 T N -0.801 113.788 114.554 0.059 0.000 3.043 287 T HA 0.273 4.623 4.350 0.001 0.000 0.272 287 T C -0.153 174.700 174.700 0.255 0.000 0.990 287 T CA -0.133 62.005 62.100 0.064 0.000 0.897 287 T CB 0.063 68.973 68.868 0.070 0.000 1.111 287 T HN 0.672 nan 8.240 nan 0.000 0.529 288 D N -0.676 119.908 120.400 0.307 0.000 2.583 288 D HA 0.335 4.975 4.640 0.001 0.000 0.248 288 D C 0.901 177.384 176.300 0.305 0.000 1.209 288 D CA -0.658 53.550 54.000 0.347 0.000 0.848 288 D CB 1.335 42.244 40.800 0.182 0.000 1.431 288 D HN -0.005 nan 8.370 nan 0.000 0.436 289 G N 0.390 109.279 108.800 0.149 0.000 2.422 289 G HA2 -0.099 3.862 3.960 0.001 0.000 0.218 289 G HA3 -0.099 3.862 3.960 0.001 0.000 0.218 289 G C 0.779 175.727 174.900 0.079 0.000 1.140 289 G CA 0.517 45.660 45.100 0.071 0.000 0.775 289 G HN 0.451 nan 8.290 nan 0.000 0.545 293 E N 1.034 121.254 120.200 0.033 0.000 2.072 293 E HA -0.171 4.180 4.350 0.001 0.000 0.191 293 E C 1.797 178.413 176.600 0.027 0.000 0.985 293 E CA 1.716 58.128 56.400 0.020 0.000 0.801 293 E CB -0.072 29.646 29.700 0.030 0.000 0.750 293 E HN 0.507 nan 8.360 nan 0.000 0.452 294 E N 0.548 120.769 120.200 0.035 0.000 2.077 294 E HA -0.186 4.165 4.350 0.001 0.000 0.193 294 E C 2.163 178.780 176.600 0.028 0.000 0.989 294 E CA 1.310 57.730 56.400 0.033 0.000 0.800 294 E CB -0.271 29.453 29.700 0.039 0.000 0.746 294 E HN 0.431 nan 8.360 nan 0.000 0.452 295 I N 0.775 121.364 120.570 0.032 0.000 2.163 295 I HA -0.317 3.854 4.170 0.001 0.000 0.243 295 I C 2.634 178.762 176.117 0.019 0.000 1.085 295 I CA 0.931 62.246 61.300 0.025 0.000 1.347 295 I CB -0.271 37.747 38.000 0.030 0.000 1.044 295 I HN 0.116 nan 8.210 nan 0.000 0.408 296 L N -0.272 120.961 121.223 0.018 0.000 2.027 296 L HA -0.197 4.144 4.340 0.001 0.000 0.206 296 L C 2.739 179.616 176.870 0.013 0.000 1.074 296 L CA 1.153 56.000 54.840 0.012 0.000 0.745 296 L CB -0.678 41.383 42.059 0.004 0.000 0.898 296 L HN 0.280 nan 8.230 nan 0.000 0.433 297 Q N -0.098 119.711 119.800 0.015 0.000 2.170 297 Q HA -0.128 4.213 4.340 0.001 0.000 0.203 297 Q C 1.467 177.476 176.000 0.015 0.000 0.976 297 Q CA 1.027 56.840 55.803 0.016 0.000 0.858 297 Q CB -0.324 28.426 28.738 0.020 0.000 0.907 297 Q HN 0.477 nan 8.270 nan 0.000 0.433 298 N N -0.155 118.554 118.700 0.015 0.000 2.370 298 N HA 0.034 4.775 4.740 0.001 0.000 0.198 298 N C 0.384 175.900 175.510 0.009 0.000 1.156 298 N CA 0.736 53.793 53.050 0.012 0.000 0.839 298 N CB 0.507 39.002 38.487 0.014 0.000 0.989 298 N HN 0.355 nan 8.380 nan 0.000 0.468 299 G N 1.362 110.168 108.800 0.009 0.000 2.273 299 G HA2 -0.340 3.621 3.960 0.001 0.000 0.280 299 G HA3 -0.340 3.621 3.960 0.001 0.000 0.280 299 G C 0.983 175.885 174.900 0.003 0.000 1.047 299 G CA 0.225 45.329 45.100 0.006 0.000 0.869 299 G HN 0.426 nan 8.290 nan 0.000 0.502 300 R N -0.414 120.088 120.500 0.004 0.000 2.254 300 R HA 0.542 4.883 4.340 0.001 0.000 0.195 300 R C 1.121 177.418 176.300 -0.005 0.000 0.957 300 R CA 1.146 57.245 56.100 -0.001 0.000 1.024 300 R CB 0.369 30.669 30.300 -0.001 0.000 0.952 300 R HN 1.019 nan 8.270 nan 0.000 0.484 301 A N 0.105 122.925 122.820 -0.000 0.000 2.566 301 A HA 0.323 4.644 4.320 0.001 0.000 0.290 301 A C -1.302 176.286 177.584 0.007 0.000 1.071 301 A CA -0.765 51.271 52.037 -0.002 0.000 0.658 301 A CB 1.051 20.051 19.000 0.001 0.000 1.285 301 A HN 0.010 nan 8.150 nan 0.000 0.427 302 D N -0.636 119.769 120.400 0.007 0.000 2.422 302 D HA 0.359 4.999 4.640 0.001 0.000 0.218 302 D C -0.053 176.270 176.300 0.038 0.000 1.047 302 D CA 0.591 54.600 54.000 0.016 0.000 0.885 302 D CB 0.406 41.208 40.800 0.004 0.000 1.035 302 D HN 0.340 nan 8.370 nan 0.000 0.502 303 L N 1.101 122.368 121.223 0.074 0.000 2.388 303 L HA 0.437 4.777 4.340 0.001 0.000 0.264 303 L C -1.141 175.846 176.870 0.196 0.000 0.998 303 L CA -0.986 53.929 54.840 0.126 0.000 0.817 303 L CB 2.689 44.863 42.059 0.191 0.000 1.338 303 L HN -0.136 nan 8.230 nan 0.000 0.414 304 I N 2.335 122.994 120.570 0.147 0.000 2.328 304 I HA 0.285 4.456 4.170 0.001 0.000 0.287 304 I C -0.464 175.769 176.117 0.192 0.000 1.012 304 I CA -0.269 61.133 61.300 0.169 0.000 1.195 304 I CB 0.861 38.917 38.000 0.093 0.000 1.350 304 I HN 0.277 nan 8.210 nan 0.000 0.464 305 F N 6.351 126.303 119.950 0.003 0.000 2.420 305 F HA 0.401 4.929 4.527 0.001 0.000 0.352 305 F C 0.548 176.335 175.800 -0.020 0.000 1.108 305 F CA -0.337 57.670 58.000 0.011 0.000 1.162 305 F CB 0.846 39.856 39.000 0.017 0.000 1.118 305 F HN 0.161 nan 8.300 nan 0.000 0.510 306 I N 3.210 123.816 120.570 0.059 0.000 2.406 306 I HA 0.345 4.515 4.170 0.001 0.000 0.290 306 I C 0.664 176.777 176.117 -0.007 0.000 0.999 306 I CA -0.178 61.082 61.300 -0.066 0.000 1.124 306 I CB 1.035 38.849 38.000 -0.310 0.000 1.289 306 I HN 0.692 nan 8.210 nan 0.000 0.441 307 G N 5.677 114.488 108.800 0.017 0.000 2.529 307 G HA2 0.101 4.062 3.960 0.001 0.000 0.220 307 G HA3 0.101 4.062 3.960 0.001 0.000 0.220 307 G C 1.248 176.170 174.900 0.037 0.000 1.976 307 G CA -0.034 45.105 45.100 0.065 0.000 0.789 307 G HN 0.491 nan 8.290 nan 0.000 0.695 308 R N 0.305 120.830 120.500 0.042 0.000 2.127 308 R HA -0.054 4.286 4.340 0.001 0.000 0.238 308 R C 2.331 178.636 176.300 0.008 0.000 1.134 308 R CA 1.442 57.565 56.100 0.039 0.000 0.975 308 R CB -0.112 30.216 30.300 0.047 0.000 0.865 308 R HN 0.381 nan 8.270 nan 0.000 0.447 309 E N 0.918 121.087 120.200 -0.052 0.000 2.204 309 E HA -0.104 4.247 4.350 0.001 0.000 0.194 309 E C 1.522 178.091 176.600 -0.051 0.000 0.989 309 E CA 0.926 57.280 56.400 -0.077 0.000 0.824 309 E CB -0.058 29.512 29.700 -0.217 0.000 0.756 309 E HN 0.291 nan 8.360 nan 0.000 0.477 310 L N -0.162 121.024 121.223 -0.061 0.000 2.478 310 L HA 0.017 4.358 4.340 0.001 0.000 0.223 310 L C 1.829 178.731 176.870 0.053 0.000 1.140 310 L CA 0.226 55.077 54.840 0.018 0.000 0.842 310 L CB -0.025 42.044 42.059 0.018 0.000 0.953 310 L HN 0.229 nan 8.230 nan 0.000 0.452 311 L N -1.212 120.044 121.223 0.056 0.000 2.209 311 L HA -0.053 4.288 4.340 0.001 0.000 0.207 311 L C 2.525 179.429 176.870 0.056 0.000 1.094 311 L CA 0.722 55.610 54.840 0.079 0.000 0.790 311 L CB -0.260 41.855 42.059 0.092 0.000 0.932 311 L HN 0.193 nan 8.230 nan 0.000 0.447 312 R N -0.460 120.067 120.500 0.046 0.000 2.100 312 R HA -0.023 4.318 4.340 0.001 0.000 0.220 312 R C 0.086 176.408 176.300 0.036 0.000 1.091 312 R CA 0.703 56.826 56.100 0.039 0.000 0.986 312 R CB 0.144 30.469 30.300 0.042 0.000 0.888 312 R HN 0.073 nan 8.270 nan 0.000 0.444 313 D N -0.569 119.868 120.400 0.062 0.000 2.346 313 D HA 0.188 4.828 4.640 0.001 0.000 0.255 313 D C -2.235 174.145 176.300 0.133 0.000 1.276 313 D CA -2.348 51.702 54.000 0.083 0.000 0.941 313 D CB 1.625 42.516 40.800 0.152 0.000 1.199 313 D HN -0.236 nan 8.370 nan 0.000 0.537 314 P HA -0.006 nan 4.420 nan 0.000 0.221 314 P C 0.533 178.128 177.300 0.491 0.000 1.145 314 P CA 0.910 64.098 63.100 0.146 0.000 0.795 314 P CB -0.004 31.671 31.700 -0.042 0.000 0.775 315 F N -2.471 117.580 119.950 0.168 0.000 2.916 315 F HA 0.203 4.731 4.527 0.001 0.000 0.294 315 F C 1.459 177.307 175.800 0.080 0.000 1.189 315 F CA -0.937 57.156 58.000 0.154 0.000 1.369 315 F CB -0.314 38.742 39.000 0.093 0.000 0.961 315 F HN -0.126 nan 8.300 nan 0.000 0.508 316 F N 1.941 122.013 119.950 0.204 0.000 2.154 316 F HA -0.308 4.220 4.527 0.001 0.000 0.301 316 F C 2.213 178.090 175.800 0.127 0.000 1.087 316 F CA 1.644 59.718 58.000 0.123 0.000 1.274 316 F CB -0.216 38.852 39.000 0.113 0.000 1.009 316 F HN 0.090 nan 8.300 nan 0.000 0.485 317 A N 0.738 123.630 122.820 0.120 0.000 1.917 317 A HA -0.265 4.055 4.320 0.001 0.000 0.219 317 A C 2.438 179.988 177.584 -0.055 0.000 1.182 317 A CA 1.970 54.066 52.037 0.099 0.000 0.633 317 A CB -0.950 18.226 19.000 0.293 0.000 0.819 317 A HN 0.531 nan 8.150 nan 0.000 0.448 318 R N -1.013 119.348 120.500 -0.232 0.000 2.066 318 R HA -0.108 4.232 4.340 0.001 0.000 0.232 318 R C 2.159 178.263 176.300 -0.327 0.000 1.131 318 R CA 1.986 57.808 56.100 -0.463 0.000 0.955 318 R CB -0.645 29.000 30.300 -1.092 0.000 0.851 318 R HN 0.475 nan 8.270 nan 0.000 0.432 319 T N 0.758 115.144 114.554 -0.280 0.000 2.720 319 T HA -0.137 4.213 4.350 0.001 0.000 0.268 319 T C 1.826 176.382 174.700 -0.239 0.000 1.037 319 T CA 1.472 63.443 62.100 -0.216 0.000 1.144 319 T CB -0.320 68.471 68.868 -0.129 0.000 0.864 319 T HN 0.476 nan 8.240 nan 0.000 0.444 320 A N 1.396 123.973 122.820 -0.406 0.000 1.902 320 A HA 0.181 4.501 4.320 0.001 0.000 0.217 320 A C 2.659 180.232 177.584 -0.018 0.000 1.181 320 A CA 1.793 53.646 52.037 -0.307 0.000 0.623 320 A CB -1.105 17.554 19.000 -0.568 0.000 0.818 320 A HN 0.507 nan 8.150 nan 0.000 0.443 321 A N -0.066 122.748 122.820 -0.011 0.000 1.908 321 A HA -0.165 4.156 4.320 0.001 0.000 0.218 321 A C 2.085 179.613 177.584 -0.093 0.000 1.181 321 A CA 1.854 53.821 52.037 -0.117 0.000 0.627 321 A CB -0.351 18.398 19.000 -0.417 0.000 0.818 321 A HN 0.375 nan 8.150 nan 0.000 0.445 322 K N 0.013 120.345 120.400 -0.114 0.000 2.057 322 K HA -0.155 4.166 4.320 0.001 0.000 0.207 322 K C 2.075 178.647 176.600 -0.045 0.000 1.049 322 K CA 1.677 57.913 56.287 -0.084 0.000 0.931 322 K CB -0.638 31.803 32.500 -0.099 0.000 0.714 322 K HN 0.724 nan 8.250 nan 0.000 0.440 323 Q N 0.390 120.166 119.800 -0.039 0.000 2.170 323 Q HA -0.039 4.302 4.340 0.001 0.000 0.203 323 Q C 1.814 177.821 176.000 0.011 0.000 0.976 323 Q CA 0.913 56.710 55.803 -0.010 0.000 0.858 323 Q CB -0.083 28.651 28.738 -0.006 0.000 0.907 323 Q HN 0.244 nan 8.270 nan 0.000 0.433 324 L N 0.340 121.579 121.223 0.026 0.000 2.611 324 L HA 0.097 4.438 4.340 0.001 0.000 0.229 324 L C -0.442 176.446 176.870 0.030 0.000 1.137 324 L CA -0.164 54.705 54.840 0.049 0.000 0.901 324 L CB -0.395 41.730 42.059 0.110 0.000 1.098 324 L HN 0.286 nan 8.230 nan 0.000 0.456 325 N N -0.127 118.576 118.700 0.004 0.000 2.725 325 N HA -0.191 4.549 4.740 0.001 0.000 0.251 325 N C 0.067 175.569 175.510 -0.014 0.000 1.031 325 N CA 0.835 53.881 53.050 -0.008 0.000 0.720 325 N CB -0.765 37.723 38.487 0.001 0.000 0.930 325 N HN 0.323 nan 8.380 nan 0.000 0.543 326 T N -1.022 113.509 114.554 -0.038 0.000 2.838 326 T HA 0.442 4.793 4.350 0.001 0.000 0.292 326 T C -1.635 172.988 174.700 -0.127 0.000 1.113 326 T CA -0.636 61.427 62.100 -0.062 0.000 1.008 326 T CB 1.589 70.435 68.868 -0.037 0.000 1.259 326 T HN 0.041 nan 8.240 nan 0.000 0.520 327 E N 1.377 121.493 120.200 -0.140 0.000 2.238 327 E HA 0.601 4.952 4.350 0.001 0.000 0.267 327 E C -0.650 175.818 176.600 -0.219 0.000 0.887 327 E CA -0.581 55.729 56.400 -0.150 0.000 0.769 327 E CB 2.172 31.827 29.700 -0.076 0.000 1.187 327 E HN 0.708 nan 8.360 nan 0.000 0.416 328 I N -1.737 118.706 120.570 -0.211 0.000 2.969 328 I HA 0.602 4.773 4.170 0.001 0.000 0.307 328 I C -2.570 173.516 176.117 -0.052 0.000 1.149 328 I CA -2.616 58.562 61.300 -0.203 0.000 1.008 328 I CB 1.774 39.539 38.000 -0.390 0.000 1.232 328 I HN 0.118 nan 8.210 nan 0.000 0.435 329 P HA 0.367 nan 4.420 nan 0.000 0.268 329 P C -0.759 176.507 177.300 -0.057 0.000 1.205 329 P CA -0.089 62.985 63.100 -0.043 0.000 0.771 329 P CB 0.843 32.508 31.700 -0.058 0.000 0.858 330 A N 4.477 127.216 122.820 -0.135 0.000 2.294 330 A HA 0.660 4.981 4.320 0.001 0.000 0.330 330 A C -2.332 174.906 177.584 -0.576 0.000 1.133 330 A CA -1.699 50.065 52.037 -0.456 0.000 0.836 330 A CB -0.014 18.789 19.000 -0.328 0.000 1.190 330 A HN 0.433 nan 8.150 nan 0.000 0.492 331 P HA 0.004 nan 4.420 nan 0.000 0.268 331 P C 1.089 178.067 177.300 -0.538 0.000 1.204 331 P CA 0.003 62.693 63.100 -0.684 0.000 0.768 331 P CB 0.997 32.141 31.700 -0.927 0.000 0.842 332 V N 3.417 123.115 119.914 -0.359 0.000 2.317 332 V HA -0.325 3.795 4.120 0.001 0.000 0.251 332 V C 2.219 178.183 176.094 -0.216 0.000 1.065 332 V CA 2.298 64.454 62.300 -0.240 0.000 1.049 332 V CB -0.919 30.802 31.823 -0.171 0.000 0.651 332 V HN 0.505 nan 8.190 nan 0.000 0.450 333 Q N -0.898 118.727 119.800 -0.291 0.000 2.291 333 Q HA -0.102 4.238 4.340 0.001 0.000 0.206 333 Q C 1.210 177.259 176.000 0.081 0.000 0.976 333 Q CA 1.480 57.189 55.803 -0.156 0.000 0.875 333 Q CB -0.147 28.463 28.738 -0.213 0.000 0.927 333 Q HN 0.855 nan 8.270 nan 0.000 0.450 334 Y N -0.963 119.199 120.300 -0.229 0.000 2.636 334 Y HA 0.226 4.777 4.550 0.001 0.000 0.260 334 Y C 1.418 177.215 175.900 -0.171 0.000 1.177 334 Y CA -0.682 57.291 58.100 -0.211 0.000 1.209 334 Y CB -0.141 38.079 38.460 -0.400 0.000 1.166 334 Y HN 0.094 nan 8.280 nan 0.000 0.531 335 E N 1.597 121.789 120.200 -0.013 0.000 2.171 335 E HA -0.180 4.171 4.350 0.001 0.000 0.197 335 E C 1.409 178.050 176.600 0.067 0.000 0.997 335 E CA 1.438 57.838 56.400 0.000 0.000 0.810 335 E CB 0.065 29.748 29.700 -0.028 0.000 0.738 335 E HN 0.355 nan 8.360 nan 0.000 0.467 336 R N -1.436 119.110 120.500 0.078 0.000 2.320 336 R HA 0.213 4.554 4.340 0.001 0.000 0.211 336 R C 1.538 177.901 176.300 0.106 0.000 0.931 336 R CA 0.537 56.684 56.100 0.078 0.000 1.071 336 R CB 0.573 30.907 30.300 0.056 0.000 1.025 336 R HN 0.203 nan 8.270 nan 0.000 0.495 337 G N -0.328 108.574 108.800 0.170 0.000 2.826 337 G HA2 -0.021 3.939 3.960 0.001 0.000 0.197 337 G HA3 -0.021 3.939 3.960 0.001 0.000 0.197 337 G C -0.105 174.979 174.900 0.307 0.000 1.072 337 G CA -0.394 44.830 45.100 0.207 0.000 0.733 337 G HN 0.021 nan 8.290 nan 0.000 0.674 338 W N 0.000 121.328 121.300 0.047 0.000 2.388 338 W HA 0.000 4.661 4.660 0.001 0.000 0.303 338 W CA 0.000 57.363 57.345 0.030 0.000 1.226 338 W CB 0.000 29.474 29.460 0.024 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535