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 1luc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFGLFFLNF MNSKRSSDQV IEEMLDTAHY VDQLKFDTLA VYENHFSNNG DATA SEQUENCE VVGAPLTVAG FLLGMTKNAK VASLNHVITT HHPVRVAEEA CLLDQMSEGR DATA SEQUENCE FAFGFSDCEK SADMRFFNRP TDSQFQLFSE CHKIINDAFT TGYCHPNNDF DATA SEQUENCE YSFPKISVNP HAFTEGGPAQ FVNATSKEVV EWAAKLGLPL VFRWDDSNAQ DATA SEQUENCE RKEYAGLYHE VAQAHGVDVS QVRHKLTLLV NQNVDGEAAR AEARVYLEEF DATA SEQUENCE VRESYSNTDF EQKMGELLSE NAIGTYEEST QAARVAIECC GAADLLMSFE DATA SEQUENCE SMEDKAQQRA VIDVVNANIV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.092 176.300 -0.346 0.000 1.140 1 M CA 0.000 55.155 55.300 -0.241 0.000 0.988 1 M CB 0.000 32.380 32.600 -0.367 0.000 1.302 2 K N 1.323 121.460 120.400 -0.437 0.000 2.156 2 K HA 0.820 5.129 4.320 -0.018 0.000 0.250 2 K C -1.566 174.672 176.600 -0.603 0.000 0.955 2 K CA -0.351 55.762 56.287 -0.290 0.000 0.855 2 K CB 1.632 34.057 32.500 -0.125 0.000 1.101 2 K HN 0.308 nan 8.250 nan 0.000 0.434 3 F N -0.097 119.895 119.950 0.068 0.000 2.532 3 F HA 0.643 5.157 4.527 -0.021 0.000 0.321 3 F C 0.672 176.648 175.800 0.294 0.000 1.089 3 F CA -0.570 57.533 58.000 0.172 0.000 0.926 3 F CB 2.359 41.476 39.000 0.196 0.000 1.168 3 F HN 0.609 nan 8.300 nan 0.000 0.459 4 G N 1.327 110.405 108.800 0.462 0.000 2.788 4 G HA2 0.743 4.691 3.960 -0.018 0.000 0.293 4 G HA3 0.743 4.691 3.960 -0.018 0.000 0.293 4 G C -2.279 172.750 174.900 0.215 0.000 1.392 4 G CA -0.764 44.547 45.100 0.351 0.000 0.810 4 G HN 0.413 nan 8.290 nan 0.000 0.508 5 L N -0.383 120.877 121.223 0.062 0.000 2.323 5 L HA 0.847 5.176 4.340 -0.018 0.000 0.265 5 L C -0.794 176.004 176.870 -0.120 0.000 1.012 5 L CA -0.725 54.037 54.840 -0.130 0.000 0.820 5 L CB 2.064 43.899 42.059 -0.375 0.000 1.334 5 L HN 0.662 nan 8.230 nan 0.000 0.427 6 F N -0.386 119.279 119.950 -0.476 0.000 2.613 6 F HA 0.806 5.320 4.527 -0.022 0.000 0.314 6 F C -1.595 173.797 175.800 -0.680 0.000 1.075 6 F CA -1.446 56.313 58.000 -0.402 0.000 0.945 6 F CB 1.265 40.186 39.000 -0.131 0.000 1.310 6 F HN 0.107 nan 8.300 nan 0.000 0.467 7 F N 2.748 122.750 119.950 0.087 0.000 2.477 7 F HA 0.523 5.040 4.527 -0.016 0.000 0.335 7 F C 0.477 176.329 175.800 0.087 0.000 1.130 7 F CA -0.684 57.287 58.000 -0.047 0.000 0.948 7 F CB 1.920 40.946 39.000 0.044 0.000 1.154 7 F HN 0.501 nan 8.300 nan 0.000 0.439 8 L N 1.724 122.952 121.223 0.008 0.000 2.162 8 L HA 0.049 4.378 4.340 -0.018 0.000 0.205 8 L C 0.372 177.404 176.870 0.269 0.000 1.086 8 L CA 0.541 55.365 54.840 -0.027 0.000 0.778 8 L CB -0.423 41.176 42.059 -0.767 0.000 0.928 8 L HN 0.736 nan 8.230 nan 0.000 0.446 9 N N -0.925 117.891 118.700 0.192 0.000 2.756 9 N HA -0.198 4.531 4.740 -0.018 0.000 0.248 9 N C -0.736 174.990 175.510 0.360 0.000 1.062 9 N CA -0.094 53.102 53.050 0.244 0.000 0.696 9 N CB -1.087 37.521 38.487 0.201 0.000 0.946 9 N HN 0.034 nan 8.380 nan 0.000 0.548 10 F N 1.448 121.441 119.950 0.070 0.000 2.484 10 F HA 0.323 4.838 4.527 -0.019 0.000 0.360 10 F C 1.235 177.040 175.800 0.008 0.000 1.101 10 F CA -0.765 57.222 58.000 -0.022 0.000 1.251 10 F CB 0.344 39.155 39.000 -0.315 0.000 1.132 10 F HN 0.087 nan 8.300 nan 0.000 0.570 11 M N 2.548 122.245 119.600 0.161 0.000 2.821 11 M HA 0.723 5.192 4.480 -0.018 0.000 0.304 11 M C -1.211 175.123 176.300 0.058 0.000 1.233 11 M CA -0.793 54.570 55.300 0.105 0.000 0.851 11 M CB 2.777 35.421 32.600 0.073 0.000 1.723 11 M HN 0.549 nan 8.290 nan 0.000 0.493 12 N N -1.292 117.442 118.700 0.057 0.000 3.204 12 N HA 0.322 5.051 4.740 -0.018 0.000 0.285 12 N C -0.100 175.433 175.510 0.038 0.000 1.536 12 N CA -0.332 52.743 53.050 0.042 0.000 0.832 12 N CB 1.110 39.629 38.487 0.052 0.000 1.645 12 N HN 0.720 nan 8.380 nan 0.000 0.586 13 S N -0.803 114.916 115.700 0.032 0.000 2.419 13 S HA -0.140 4.319 4.470 -0.018 0.000 0.233 13 S C 0.882 175.500 174.600 0.030 0.000 1.016 13 S CA 1.498 59.714 58.200 0.027 0.000 0.974 13 S CB -0.353 62.860 63.200 0.022 0.000 0.786 13 S HN 0.578 nan 8.310 nan 0.000 0.492 14 K N 0.286 120.709 120.400 0.037 0.000 2.121 14 K HA 0.173 4.482 4.320 -0.018 0.000 0.203 14 K C 1.257 177.881 176.600 0.040 0.000 1.041 14 K CA 0.199 56.508 56.287 0.037 0.000 0.969 14 K CB -0.077 32.446 32.500 0.039 0.000 0.799 14 K HN 0.083 nan 8.250 nan 0.000 0.456 15 R N 3.101 123.633 120.500 0.053 0.000 2.308 15 R HA 0.072 4.401 4.340 -0.018 0.000 0.325 15 R C -0.404 175.928 176.300 0.053 0.000 1.161 15 R CA -0.188 55.947 56.100 0.058 0.000 1.022 15 R CB 0.361 30.714 30.300 0.087 0.000 1.091 15 R HN 0.254 nan 8.270 nan 0.000 0.497 16 S N 1.473 117.196 115.700 0.038 0.000 2.608 16 S HA -0.017 4.442 4.470 -0.018 0.000 0.261 16 S C 1.498 176.119 174.600 0.034 0.000 1.314 16 S CA -0.126 58.093 58.200 0.033 0.000 0.992 16 S CB 1.601 64.815 63.200 0.022 0.000 0.935 16 S HN 0.633 nan 8.310 nan 0.000 0.564 17 S N 0.554 116.273 115.700 0.030 0.000 2.382 17 S HA -0.188 4.271 4.470 -0.018 0.000 0.228 17 S C 0.963 175.568 174.600 0.008 0.000 1.027 17 S CA 1.474 59.691 58.200 0.027 0.000 0.991 17 S CB -1.089 62.126 63.200 0.025 0.000 0.823 17 S HN 0.801 nan 8.310 nan 0.000 0.469 18 D N 1.572 121.974 120.400 0.002 0.000 2.097 18 D HA -0.127 4.502 4.640 -0.018 0.000 0.195 18 D C 2.109 178.400 176.300 -0.014 0.000 0.989 18 D CA 1.476 55.469 54.000 -0.013 0.000 0.827 18 D CB -0.462 40.334 40.800 -0.008 0.000 0.966 18 D HN 0.619 nan 8.370 nan 0.000 0.456 19 Q N 0.702 120.503 119.800 0.001 0.000 2.084 19 Q HA -0.149 4.180 4.340 -0.018 0.000 0.202 19 Q C 2.210 178.213 176.000 0.005 0.000 0.978 19 Q CA 1.734 57.539 55.803 0.003 0.000 0.844 19 Q CB 0.086 28.833 28.738 0.016 0.000 0.898 19 Q HN 0.373 nan 8.270 nan 0.000 0.426 20 V N -1.628 118.299 119.914 0.021 0.000 2.427 20 V HA -0.194 3.915 4.120 -0.018 0.000 0.248 20 V C 2.128 178.214 176.094 -0.014 0.000 1.051 20 V CA 1.468 63.785 62.300 0.030 0.000 1.048 20 V CB -0.672 31.198 31.823 0.078 0.000 0.666 20 V HN 0.337 nan 8.190 nan 0.000 0.456 21 I N 0.793 121.341 120.570 -0.037 0.000 2.252 21 I HA -0.209 3.950 4.170 -0.018 0.000 0.245 21 I C 2.813 178.862 176.117 -0.114 0.000 1.102 21 I CA 2.262 63.506 61.300 -0.093 0.000 1.385 21 I CB -0.326 37.612 38.000 -0.103 0.000 1.064 21 I HN 0.487 nan 8.210 nan 0.000 0.414 22 E N 1.222 121.376 120.200 -0.077 0.000 2.110 22 E HA -0.257 4.082 4.350 -0.018 0.000 0.193 22 E C 1.937 178.504 176.600 -0.056 0.000 0.988 22 E CA 1.329 57.690 56.400 -0.066 0.000 0.804 22 E CB 0.070 29.745 29.700 -0.042 0.000 0.745 22 E HN 0.489 nan 8.360 nan 0.000 0.458 23 E N 0.317 120.491 120.200 -0.043 0.000 2.106 23 E HA -0.194 4.145 4.350 -0.018 0.000 0.192 23 E C 2.087 178.656 176.600 -0.052 0.000 0.984 23 E CA 1.269 57.654 56.400 -0.026 0.000 0.806 23 E CB -0.161 29.540 29.700 0.002 0.000 0.750 23 E HN 0.391 nan 8.360 nan 0.000 0.458 24 M N 0.770 120.280 119.600 -0.150 0.000 2.086 24 M HA -0.193 4.276 4.480 -0.018 0.000 0.261 24 M C 1.974 178.049 176.300 -0.375 0.000 1.067 24 M CA 1.560 56.593 55.300 -0.444 0.000 1.116 24 M CB -0.023 32.198 32.600 -0.632 0.000 1.348 24 M HN 0.100 nan 8.290 nan 0.000 0.407 25 L N 0.204 121.307 121.223 -0.200 0.000 2.046 25 L HA -0.249 4.080 4.340 -0.018 0.000 0.208 25 L C 2.092 178.989 176.870 0.044 0.000 1.077 25 L CA 1.366 56.174 54.840 -0.054 0.000 0.747 25 L CB -1.138 40.914 42.059 -0.013 0.000 0.896 25 L HN 0.323 nan 8.230 nan 0.000 0.432 26 D N -0.567 119.853 120.400 0.032 0.000 2.144 26 D HA -0.141 4.488 4.640 -0.018 0.000 0.199 26 D C 2.198 178.599 176.300 0.167 0.000 0.984 26 D CA 1.551 55.606 54.000 0.092 0.000 0.834 26 D CB -0.226 40.599 40.800 0.042 0.000 0.955 26 D HN 0.243 nan 8.370 nan 0.000 0.465 27 T N 0.497 115.128 114.554 0.129 0.000 2.777 27 T HA -0.078 4.261 4.350 -0.018 0.000 0.266 27 T C 2.013 176.886 174.700 0.288 0.000 1.040 27 T CA 1.332 63.556 62.100 0.207 0.000 1.141 27 T CB -0.258 68.779 68.868 0.280 0.000 0.868 27 T HN 0.185 nan 8.240 nan 0.000 0.444 28 A N 1.174 124.145 122.820 0.251 0.000 1.908 28 A HA -0.201 4.108 4.320 -0.018 0.000 0.218 28 A C 2.029 179.748 177.584 0.224 0.000 1.181 28 A CA 2.288 54.481 52.037 0.261 0.000 0.627 28 A CB -0.983 18.114 19.000 0.161 0.000 0.818 28 A HN 0.659 nan 8.150 nan 0.000 0.445 29 H N -2.448 116.703 119.070 0.135 0.000 2.353 29 H HA -0.187 4.358 4.556 -0.018 0.000 0.300 29 H C 1.832 177.228 175.328 0.114 0.000 1.090 29 H CA 2.164 58.277 56.048 0.109 0.000 1.327 29 H CB -0.400 29.421 29.762 0.099 0.000 1.383 29 H HN 0.555 nan 8.280 nan 0.000 0.508 30 Y N 0.629 120.964 120.300 0.058 0.000 2.114 30 Y HA -0.206 4.332 4.550 -0.019 0.000 0.284 30 Y C 2.523 178.408 175.900 -0.024 0.000 1.143 30 Y CA 2.203 60.302 58.100 -0.002 0.000 1.135 30 Y CB -0.472 38.006 38.460 0.030 0.000 0.980 30 Y HN 0.214 nan 8.280 nan 0.000 0.499 31 V N -2.195 117.779 119.914 0.101 0.000 3.461 31 V HA -0.024 4.085 4.120 -0.018 0.000 0.267 31 V C 1.675 177.802 176.094 0.055 0.000 1.186 31 V CA 1.637 63.976 62.300 0.066 0.000 1.154 31 V CB -0.599 31.286 31.823 0.104 0.000 0.802 31 V HN 0.338 nan 8.190 nan 0.000 0.474 32 D N 0.518 120.916 120.400 -0.003 0.000 2.221 32 D HA -0.180 4.449 4.640 -0.018 0.000 0.204 32 D C 2.071 178.346 176.300 -0.040 0.000 0.982 32 D CA 1.257 55.257 54.000 0.000 0.000 0.857 32 D CB -0.001 40.789 40.800 -0.016 0.000 0.934 32 D HN 0.467 nan 8.370 nan 0.000 0.475 33 Q N -0.567 119.161 119.800 -0.119 0.000 2.360 33 Q HA 0.186 4.515 4.340 -0.018 0.000 0.202 33 Q C 0.506 176.445 176.000 -0.100 0.000 0.915 33 Q CA -0.013 55.717 55.803 -0.122 0.000 0.943 33 Q CB 0.777 29.407 28.738 -0.181 0.000 1.064 33 Q HN 0.404 nan 8.270 nan 0.000 0.511 34 L N -0.704 120.487 121.223 -0.053 0.000 2.751 34 L HA 0.307 4.636 4.340 -0.018 0.000 0.241 34 L C 1.776 178.608 176.870 -0.064 0.000 1.146 34 L CA 0.009 54.819 54.840 -0.049 0.000 0.879 34 L CB 0.110 42.214 42.059 0.075 0.000 1.687 34 L HN -0.192 nan 8.230 nan 0.000 0.527 35 K N 0.226 120.492 120.400 -0.222 0.000 2.366 35 K HA 0.031 4.340 4.320 -0.018 0.000 0.198 35 K C 0.511 176.985 176.600 -0.211 0.000 1.044 35 K CA 0.650 56.791 56.287 -0.245 0.000 0.973 35 K CB -0.834 31.476 32.500 -0.315 0.000 0.767 35 K HN 0.289 nan 8.250 nan 0.000 0.475 36 F N 2.272 122.260 119.950 0.065 0.000 2.608 36 F HA 0.170 4.685 4.527 -0.021 0.000 0.380 36 F C 1.182 177.039 175.800 0.095 0.000 1.083 36 F CA 0.170 58.239 58.000 0.115 0.000 1.266 36 F CB 0.941 40.007 39.000 0.109 0.000 1.076 36 F HN 0.452 nan 8.300 nan 0.000 0.574 37 D N -1.537 119.025 120.400 0.271 0.000 2.398 37 D HA 0.142 4.771 4.640 -0.018 0.000 0.210 37 D C -0.028 176.367 176.300 0.159 0.000 1.094 37 D CA 0.027 54.129 54.000 0.171 0.000 0.839 37 D CB 0.278 41.144 40.800 0.109 0.000 0.963 37 D HN 0.358 nan 8.370 nan 0.000 0.506 38 T N 0.023 114.691 114.554 0.190 0.000 2.923 38 T HA 0.502 4.841 4.350 -0.018 0.000 0.311 38 T C -1.242 173.573 174.700 0.192 0.000 1.183 38 T CA -0.683 61.516 62.100 0.165 0.000 1.020 38 T CB 1.878 70.814 68.868 0.114 0.000 1.165 38 T HN -0.010 nan 8.240 nan 0.000 0.482 39 L N 2.268 123.626 121.223 0.224 0.000 2.343 39 L HA 0.805 5.134 4.340 -0.018 0.000 0.278 39 L C -0.135 176.932 176.870 0.329 0.000 0.996 39 L CA -0.825 54.186 54.840 0.285 0.000 0.831 39 L CB 1.452 43.737 42.059 0.376 0.000 1.232 39 L HN 0.768 nan 8.230 nan 0.000 0.413 40 A N 3.529 126.544 122.820 0.325 0.000 2.355 40 A HA 0.873 5.182 4.320 -0.018 0.000 0.324 40 A C -0.802 177.064 177.584 0.469 0.000 1.117 40 A CA -0.551 51.711 52.037 0.375 0.000 0.785 40 A CB 1.827 21.024 19.000 0.327 0.000 1.254 40 A HN 0.361 nan 8.150 nan 0.000 0.453 41 V N 2.281 122.459 119.914 0.439 0.000 2.384 41 V HA 0.245 4.354 4.120 -0.018 0.000 0.287 41 V C -0.767 175.576 176.094 0.414 0.000 1.020 41 V CA -0.477 62.086 62.300 0.438 0.000 0.850 41 V CB 0.998 33.024 31.823 0.337 0.000 0.987 41 V HN 0.795 nan 8.190 nan 0.000 0.436 42 Y N 3.909 124.393 120.300 0.308 0.000 2.319 42 Y HA 0.373 4.913 4.550 -0.015 0.000 0.328 42 Y C 0.423 176.440 175.900 0.196 0.000 1.133 42 Y CA -0.405 57.856 58.100 0.268 0.000 1.265 42 Y CB 0.899 39.558 38.460 0.331 0.000 1.218 42 Y HN 0.763 nan 8.280 nan 0.000 0.508 43 E N 4.936 124.929 120.200 -0.346 0.000 2.175 43 E HA 0.297 4.636 4.350 -0.018 0.000 0.278 43 E C -1.524 174.643 176.600 -0.722 0.000 0.969 43 E CA -0.625 55.544 56.400 -0.386 0.000 0.796 43 E CB 0.738 30.356 29.700 -0.137 0.000 1.104 43 E HN 0.770 nan 8.360 nan 0.000 0.395 44 N N 2.160 120.526 118.700 -0.556 0.000 2.331 44 N HA 0.295 5.024 4.740 -0.018 0.000 0.280 44 N C -1.935 173.177 175.510 -0.664 0.000 1.155 44 N CA -0.496 52.303 53.050 -0.418 0.000 0.822 44 N CB 1.275 39.712 38.487 -0.083 0.000 1.619 44 N HN 0.431 nan 8.380 nan 0.000 0.476 45 H N 2.193 121.037 119.070 -0.375 0.000 2.768 45 H HA 0.353 4.898 4.556 -0.018 0.000 0.371 45 H C -0.330 174.615 175.328 -0.639 0.000 1.151 45 H CA -0.342 55.214 56.048 -0.819 0.000 1.165 45 H CB 0.905 29.652 29.762 -1.691 0.000 1.722 45 H HN 0.647 nan 8.280 nan 0.000 0.543 46 F N -0.421 119.544 119.950 0.025 0.000 3.084 46 F HA -0.272 4.245 4.527 -0.018 0.000 0.286 46 F C 0.642 176.424 175.800 -0.031 0.000 0.855 46 F CA 0.865 58.839 58.000 -0.044 0.000 1.091 46 F CB -2.661 36.255 39.000 -0.141 0.000 1.177 46 F HN 0.454 nan 8.300 nan 0.000 0.542 47 S N -2.426 113.329 115.700 0.091 0.000 2.625 47 S HA 0.656 5.115 4.470 -0.018 0.000 0.271 47 S C 0.465 175.070 174.600 0.007 0.000 1.161 47 S CA -0.691 57.535 58.200 0.044 0.000 0.820 47 S CB 1.706 64.919 63.200 0.023 0.000 1.137 47 S HN -0.095 nan 8.310 nan 0.000 0.470 48 N N 0.944 119.628 118.700 -0.027 0.000 2.494 48 N HA 0.059 4.788 4.740 -0.018 0.000 0.182 48 N C -0.177 175.252 175.510 -0.135 0.000 1.076 48 N CA 0.467 53.489 53.050 -0.047 0.000 0.908 48 N CB -0.738 37.713 38.487 -0.059 0.000 0.967 48 N HN 0.669 nan 8.380 nan 0.000 0.449 49 N N 0.517 119.079 118.700 -0.231 0.000 3.243 49 N HA 0.351 5.080 4.740 -0.018 0.000 0.310 49 N C -0.279 175.246 175.510 0.026 0.000 1.313 49 N CA -0.159 52.528 53.050 -0.606 0.000 1.204 49 N CB 0.242 38.385 38.487 -0.575 0.000 1.483 49 N HN 0.068 nan 8.380 nan 0.000 0.553 50 G N -0.415 108.529 108.800 0.241 0.000 3.160 50 G HA2 -0.099 3.850 3.960 -0.018 0.000 0.573 50 G HA3 -0.099 3.850 3.960 -0.018 0.000 0.573 50 G C 0.113 175.110 174.900 0.162 0.000 1.286 50 G CA -0.639 44.709 45.100 0.413 0.000 1.151 50 G HN 0.286 nan 8.290 nan 0.000 0.555 51 V N -0.357 119.646 119.914 0.147 0.000 3.633 51 V HA 0.520 4.629 4.120 -0.018 0.000 0.283 51 V C 0.640 176.737 176.094 0.006 0.000 1.305 51 V CA 0.193 62.526 62.300 0.056 0.000 1.153 51 V CB 0.483 32.340 31.823 0.057 0.000 0.950 51 V HN 0.891 nan 8.190 nan 0.000 0.432 52 V N 1.666 121.580 119.914 0.001 0.000 2.334 52 V HA 0.700 4.809 4.120 -0.018 0.000 0.281 52 V C 1.375 177.357 176.094 -0.186 0.000 1.016 52 V CA 0.556 62.829 62.300 -0.045 0.000 0.832 52 V CB 0.733 32.571 31.823 0.026 0.000 0.999 52 V HN 0.355 nan 8.190 nan 0.000 0.439 53 G N 3.308 111.961 108.800 -0.246 0.000 2.744 53 G HA2 0.322 4.271 3.960 -0.018 0.000 0.211 53 G HA3 0.322 4.271 3.960 -0.018 0.000 0.211 53 G C 0.620 175.431 174.900 -0.148 0.000 1.146 53 G CA 0.710 45.508 45.100 -0.503 0.000 0.787 53 G HN 0.841 nan 8.290 nan 0.000 0.534 54 A N 1.213 124.004 122.820 -0.049 0.000 2.938 54 A HA 0.645 4.954 4.320 -0.018 0.000 0.344 54 A C -1.140 176.437 177.584 -0.011 0.000 1.142 54 A CA -1.110 50.926 52.037 -0.002 0.000 0.841 54 A CB 1.147 20.158 19.000 0.018 0.000 1.083 54 A HN 0.049 nan 8.150 nan 0.000 0.479 55 P HA -0.184 nan 4.420 nan 0.000 0.218 55 P C 1.459 178.788 177.300 0.049 0.000 1.148 55 P CA 0.905 64.039 63.100 0.057 0.000 0.822 55 P CB 0.150 31.920 31.700 0.116 0.000 0.784 56 L N -0.951 120.237 121.223 -0.059 0.000 2.093 56 L HA -0.093 4.236 4.340 -0.018 0.000 0.208 56 L C 2.485 179.316 176.870 -0.065 0.000 1.085 56 L CA 1.729 56.517 54.840 -0.087 0.000 0.755 56 L CB -1.659 40.300 42.059 -0.167 0.000 0.904 56 L HN 0.030 nan 8.230 nan 0.000 0.435 57 T N -0.247 114.291 114.554 -0.027 0.000 2.737 57 T HA -0.127 4.212 4.350 -0.018 0.000 0.265 57 T C 2.049 176.776 174.700 0.044 0.000 1.038 57 T CA 1.165 63.268 62.100 0.004 0.000 1.144 57 T CB -0.160 68.715 68.868 0.013 0.000 0.866 57 T HN 0.053 nan 8.240 nan 0.000 0.434 58 V N 1.737 121.679 119.914 0.048 0.000 2.427 58 V HA -0.128 3.981 4.120 -0.018 0.000 0.248 58 V C 2.877 179.053 176.094 0.138 0.000 1.051 58 V CA 1.508 63.853 62.300 0.075 0.000 1.048 58 V CB -1.193 30.660 31.823 0.050 0.000 0.666 58 V HN 0.515 nan 8.190 nan 0.000 0.456 59 A N 0.692 123.591 122.820 0.132 0.000 1.940 59 A HA -0.117 4.192 4.320 -0.018 0.000 0.219 59 A C 2.435 180.083 177.584 0.107 0.000 1.176 59 A CA 1.975 54.115 52.037 0.173 0.000 0.631 59 A CB -1.221 17.900 19.000 0.202 0.000 0.814 59 A HN 0.522 nan 8.150 nan 0.000 0.446 60 G N -1.260 107.561 108.800 0.035 0.000 2.446 60 G HA2 -0.261 3.688 3.960 -0.018 0.000 0.217 60 G HA3 -0.261 3.688 3.960 -0.018 0.000 0.217 60 G C 1.479 176.424 174.900 0.076 0.000 1.168 60 G CA 1.208 46.316 45.100 0.014 0.000 0.771 60 G HN 0.478 nan 8.290 nan 0.000 0.551 61 F N 1.091 121.036 119.950 -0.007 0.000 2.102 61 F HA 0.063 4.579 4.527 -0.019 0.000 0.298 61 F C 2.562 178.372 175.800 0.016 0.000 1.105 61 F CA 1.122 59.122 58.000 -0.001 0.000 1.239 61 F CB -0.170 38.825 39.000 -0.007 0.000 0.991 61 F HN 0.022 nan 8.300 nan 0.000 0.474 62 L N -0.331 121.072 121.223 0.301 0.000 2.079 62 L HA -0.265 4.064 4.340 -0.018 0.000 0.210 62 L C 2.439 179.375 176.870 0.110 0.000 1.081 62 L CA 1.237 56.205 54.840 0.214 0.000 0.752 62 L CB -0.812 41.376 42.059 0.215 0.000 0.896 62 L HN 0.241 nan 8.230 nan 0.000 0.433 63 L N -0.571 120.706 121.223 0.090 0.000 2.056 63 L HA -0.120 4.209 4.340 -0.018 0.000 0.207 63 L C 2.659 179.518 176.870 -0.019 0.000 1.078 63 L CA 1.377 56.249 54.840 0.055 0.000 0.749 63 L CB -1.001 41.090 42.059 0.055 0.000 0.901 63 L HN 0.292 nan 8.230 nan 0.000 0.433 64 G N 0.574 109.320 108.800 -0.091 0.000 2.432 64 G HA2 -0.265 3.684 3.960 -0.018 0.000 0.219 64 G HA3 -0.265 3.684 3.960 -0.018 0.000 0.219 64 G C 1.543 176.342 174.900 -0.168 0.000 1.135 64 G CA 0.942 45.947 45.100 -0.158 0.000 0.767 64 G HN 0.521 nan 8.290 nan 0.000 0.550 65 M N 0.500 119.996 119.600 -0.174 0.000 2.502 65 M HA 0.290 4.759 4.480 -0.018 0.000 0.243 65 M C 0.721 177.037 176.300 0.027 0.000 1.130 65 M CA 0.701 55.941 55.300 -0.099 0.000 1.055 65 M CB 0.165 32.705 32.600 -0.100 0.000 1.457 65 M HN 0.066 nan 8.290 nan 0.000 0.488 66 T N -2.704 111.868 114.554 0.029 0.000 2.910 66 T HA 0.587 4.926 4.350 -0.018 0.000 0.287 66 T C 0.401 175.118 174.700 0.028 0.000 1.050 66 T CA -0.953 61.178 62.100 0.052 0.000 1.011 66 T CB 2.202 71.119 68.868 0.083 0.000 1.195 66 T HN 0.042 nan 8.240 nan 0.000 0.540 67 K N -0.325 120.091 120.400 0.025 0.000 2.548 67 K HA 0.266 4.575 4.320 -0.018 0.000 0.209 67 K C 1.099 177.714 176.600 0.026 0.000 1.420 67 K CA 0.019 56.316 56.287 0.017 0.000 0.985 67 K CB 0.252 32.755 32.500 0.005 0.000 1.249 67 K HN 0.480 nan 8.250 nan 0.000 0.557 68 N N 1.196 119.916 118.700 0.032 0.000 2.508 68 N HA 0.071 4.800 4.740 -0.018 0.000 0.186 68 N C 0.715 176.264 175.510 0.066 0.000 1.034 68 N CA 0.259 53.333 53.050 0.040 0.000 0.885 68 N CB 0.144 38.648 38.487 0.027 0.000 1.135 68 N HN 0.004 nan 8.380 nan 0.000 0.435 69 A N 1.808 124.680 122.820 0.087 0.000 2.483 69 A HA 0.165 4.474 4.320 -0.018 0.000 0.238 69 A C 0.399 178.058 177.584 0.125 0.000 1.070 69 A CA 0.046 52.155 52.037 0.120 0.000 0.770 69 A CB 0.281 19.374 19.000 0.154 0.000 1.008 69 A HN 0.123 nan 8.150 nan 0.000 0.497 70 K N 0.250 120.727 120.400 0.129 0.000 2.202 70 K HA 0.496 4.805 4.320 -0.018 0.000 0.264 70 K C -0.909 175.798 176.600 0.179 0.000 1.010 70 K CA -0.216 56.152 56.287 0.135 0.000 0.940 70 K CB 1.151 33.716 32.500 0.109 0.000 0.983 70 K HN 0.401 nan 8.250 nan 0.000 0.475 71 V N 1.576 121.624 119.914 0.223 0.000 2.604 71 V HA 0.669 4.778 4.120 -0.018 0.000 0.305 71 V C -0.747 175.538 176.094 0.319 0.000 1.043 71 V CA -0.717 61.760 62.300 0.294 0.000 0.888 71 V CB 1.603 33.622 31.823 0.326 0.000 0.995 71 V HN 0.939 nan 8.190 nan 0.000 0.429 72 A N 2.914 125.924 122.820 0.316 0.000 2.515 72 A HA 0.894 5.203 4.320 -0.018 0.000 0.296 72 A C -0.215 177.599 177.584 0.384 0.000 1.094 72 A CA -0.543 51.640 52.037 0.243 0.000 0.718 72 A CB 1.917 21.093 19.000 0.295 0.000 1.307 72 A HN 0.988 nan 8.150 nan 0.000 0.408 73 S N 0.421 116.339 115.700 0.364 0.000 2.545 73 S HA 0.399 4.858 4.470 -0.018 0.000 0.275 73 S C 0.619 175.337 174.600 0.198 0.000 1.299 73 S CA -0.436 57.968 58.200 0.339 0.000 1.048 73 S CB 1.189 64.617 63.200 0.381 0.000 0.938 73 S HN 1.069 nan 8.310 nan 0.000 0.496 74 L N 1.646 123.015 121.223 0.244 0.000 2.162 74 L HA 0.244 4.573 4.340 -0.018 0.000 0.205 74 L C 0.538 177.459 176.870 0.085 0.000 1.086 74 L CA 1.364 56.349 54.840 0.242 0.000 0.778 74 L CB -0.466 41.776 42.059 0.306 0.000 0.928 74 L HN 0.983 nan 8.230 nan 0.000 0.446 75 N N -1.427 117.326 118.700 0.088 0.000 2.635 75 N HA 0.001 4.730 4.740 -0.018 0.000 0.252 75 N C -0.756 174.805 175.510 0.085 0.000 1.589 75 N CA -0.485 52.580 53.050 0.025 0.000 0.828 75 N CB -1.108 37.435 38.487 0.093 0.000 1.403 75 N HN 0.160 nan 8.380 nan 0.000 0.518 76 H N 0.840 119.908 119.070 -0.003 0.000 3.046 76 H HA 0.180 4.725 4.556 -0.019 0.000 0.303 76 H C -0.359 175.051 175.328 0.138 0.000 1.002 76 H CA 0.103 56.212 56.048 0.103 0.000 1.460 76 H CB 0.663 30.563 29.762 0.230 0.000 1.493 76 H HN 0.089 nan 8.280 nan 0.000 0.559 77 V N 9.285 129.137 119.914 -0.104 0.000 2.364 77 V HA -0.031 4.078 4.120 -0.018 0.000 0.252 77 V C 1.920 177.894 176.094 -0.199 0.000 1.075 77 V CA 0.426 62.672 62.300 -0.089 0.000 1.033 77 V CB -0.940 30.881 31.823 -0.003 0.000 1.116 77 V HN 0.858 nan 8.190 nan 0.000 0.488 78 I N 1.652 122.182 120.570 -0.067 0.000 2.617 78 I HA -0.057 4.102 4.170 -0.018 0.000 0.256 78 I C 1.992 178.104 176.117 -0.009 0.000 1.167 78 I CA 1.252 62.514 61.300 -0.064 0.000 1.469 78 I CB -0.555 37.426 38.000 -0.031 0.000 1.098 78 I HN 0.487 nan 8.210 nan 0.000 0.436 79 T N 1.201 115.792 114.554 0.062 0.000 2.803 79 T HA -0.154 4.185 4.350 -0.018 0.000 0.269 79 T C 1.752 176.460 174.700 0.013 0.000 1.052 79 T CA 2.214 64.339 62.100 0.041 0.000 1.136 79 T CB -0.703 68.213 68.868 0.080 0.000 0.864 79 T HN 0.698 nan 8.240 nan 0.000 0.467 80 T N -1.446 113.107 114.554 -0.001 0.000 3.086 80 T HA 0.162 4.501 4.350 -0.018 0.000 0.250 80 T C 0.308 174.923 174.700 -0.141 0.000 1.074 80 T CA -0.280 61.794 62.100 -0.042 0.000 0.988 80 T CB -0.027 68.795 68.868 -0.076 0.000 0.988 80 T HN 0.301 nan 8.240 nan 0.000 0.530 81 H N 0.722 119.695 119.070 -0.161 0.000 2.771 81 H HA 0.414 4.959 4.556 -0.018 0.000 0.367 81 H C -0.916 174.410 175.328 -0.003 0.000 1.172 81 H CA -1.654 54.325 56.048 -0.115 0.000 1.186 81 H CB 1.228 30.927 29.762 -0.106 0.000 1.790 81 H HN 0.156 nan 8.280 nan 0.000 0.556 82 H N 4.470 123.525 119.070 -0.025 0.000 2.878 82 H HA 0.086 4.631 4.556 -0.018 0.000 0.290 82 H C -1.733 173.353 175.328 -0.403 0.000 1.065 82 H CA -1.724 54.227 56.048 -0.162 0.000 1.477 82 H CB 1.219 30.919 29.762 -0.104 0.000 1.484 82 H HN 0.443 nan 8.280 nan 0.000 0.504 83 P HA -0.155 nan 4.420 nan 0.000 0.219 83 P C 1.515 178.711 177.300 -0.173 0.000 1.146 83 P CA 0.595 63.503 63.100 -0.321 0.000 0.808 83 P CB 0.445 31.874 31.700 -0.452 0.000 0.779 84 V N 0.583 120.546 119.914 0.082 0.000 2.427 84 V HA -0.163 3.946 4.120 -0.018 0.000 0.248 84 V C 2.823 178.830 176.094 -0.145 0.000 1.051 84 V CA 1.516 63.794 62.300 -0.036 0.000 1.048 84 V CB -0.944 30.833 31.823 -0.078 0.000 0.666 84 V HN 0.040 nan 8.190 nan 0.000 0.456 85 R N 0.056 120.437 120.500 -0.199 0.000 2.081 85 R HA -0.079 4.250 4.340 -0.018 0.000 0.235 85 R C 2.279 178.467 176.300 -0.186 0.000 1.131 85 R CA 1.231 57.193 56.100 -0.230 0.000 0.960 85 R CB -1.006 29.109 30.300 -0.308 0.000 0.856 85 R HN 0.461 nan 8.270 nan 0.000 0.436 86 V N 1.399 121.172 119.914 -0.235 0.000 2.295 86 V HA -0.235 3.874 4.120 -0.018 0.000 0.246 86 V C 2.599 178.615 176.094 -0.129 0.000 1.049 86 V CA 1.950 64.206 62.300 -0.075 0.000 1.024 86 V CB -0.964 30.844 31.823 -0.025 0.000 0.648 86 V HN 0.322 nan 8.190 nan 0.000 0.447 87 A N -0.438 122.273 122.820 -0.183 0.000 1.877 87 A HA -0.248 4.061 4.320 -0.018 0.000 0.216 87 A C 2.191 179.769 177.584 -0.009 0.000 1.186 87 A CA 1.928 53.892 52.037 -0.121 0.000 0.620 87 A CB -0.525 18.369 19.000 -0.177 0.000 0.822 87 A HN 0.614 nan 8.150 nan 0.000 0.443 88 E N -0.267 119.898 120.200 -0.060 0.000 2.038 88 E HA -0.232 4.107 4.350 -0.018 0.000 0.195 88 E C 2.060 178.627 176.600 -0.055 0.000 1.000 88 E CA 1.579 57.948 56.400 -0.053 0.000 0.803 88 E CB -0.227 29.424 29.700 -0.082 0.000 0.750 88 E HN 0.747 nan 8.360 nan 0.000 0.448 89 E N 0.454 120.613 120.200 -0.068 0.000 2.077 89 E HA -0.187 4.152 4.350 -0.018 0.000 0.193 89 E C 2.087 178.601 176.600 -0.143 0.000 0.989 89 E CA 0.915 57.260 56.400 -0.093 0.000 0.800 89 E CB -0.138 29.517 29.700 -0.075 0.000 0.746 89 E HN 0.225 nan 8.360 nan 0.000 0.452 90 A N 0.871 123.633 122.820 -0.097 0.000 1.898 90 A HA -0.179 4.130 4.320 -0.018 0.000 0.216 90 A C 2.425 179.959 177.584 -0.083 0.000 1.181 90 A CA 1.141 53.131 52.037 -0.078 0.000 0.620 90 A CB -0.827 18.180 19.000 0.011 0.000 0.819 90 A HN 0.355 nan 8.150 nan 0.000 0.442 91 C N -1.303 117.968 119.300 -0.048 0.000 2.429 91 C HA -0.053 4.396 4.460 -0.018 0.000 0.277 91 C C 2.546 177.505 174.990 -0.051 0.000 1.262 91 C CA 1.098 60.080 59.018 -0.061 0.000 1.733 91 C CB -1.405 26.336 27.740 0.001 0.000 2.010 91 C HN 0.690 nan 8.230 nan 0.000 0.483 92 L N 0.586 121.766 121.223 -0.072 0.000 2.046 92 L HA -0.092 4.237 4.340 -0.018 0.000 0.208 92 L C 2.280 179.082 176.870 -0.114 0.000 1.077 92 L CA 1.863 56.653 54.840 -0.082 0.000 0.747 92 L CB -0.627 41.379 42.059 -0.089 0.000 0.896 92 L HN 0.296 nan 8.230 nan 0.000 0.432 93 L N -0.573 120.535 121.223 -0.192 0.000 2.093 93 L HA -0.200 4.129 4.340 -0.018 0.000 0.208 93 L C 2.280 179.101 176.870 -0.081 0.000 1.085 93 L CA 1.494 56.189 54.840 -0.241 0.000 0.755 93 L CB -0.720 40.937 42.059 -0.671 0.000 0.904 93 L HN 0.378 nan 8.230 nan 0.000 0.435 94 D N -0.799 119.597 120.400 -0.007 0.000 2.097 94 D HA -0.208 4.421 4.640 -0.018 0.000 0.195 94 D C 2.245 178.534 176.300 -0.019 0.000 0.989 94 D CA 1.243 55.287 54.000 0.074 0.000 0.827 94 D CB 0.166 41.011 40.800 0.075 0.000 0.966 94 D HN 0.151 nan 8.370 nan 0.000 0.456 95 Q N -0.360 119.426 119.800 -0.024 0.000 1.990 95 Q HA -0.096 4.233 4.340 -0.018 0.000 0.200 95 Q C 2.519 178.400 176.000 -0.198 0.000 0.980 95 Q CA 1.105 56.866 55.803 -0.071 0.000 0.832 95 Q CB -0.424 28.314 28.738 -0.000 0.000 0.897 95 Q HN 0.467 nan 8.270 nan 0.000 0.427 96 M N 0.601 120.121 119.600 -0.133 0.000 2.144 96 M HA -0.157 4.312 4.480 -0.018 0.000 0.260 96 M C 2.042 178.244 176.300 -0.162 0.000 1.067 96 M CA 1.873 57.093 55.300 -0.133 0.000 1.095 96 M CB -0.385 32.155 32.600 -0.100 0.000 1.365 96 M HN 0.121 nan 8.290 nan 0.000 0.406 97 S N -1.165 114.438 115.700 -0.161 0.000 2.556 97 S HA 0.129 4.588 4.470 -0.018 0.000 0.216 97 S C 0.225 174.676 174.600 -0.248 0.000 0.970 97 S CA -0.317 57.800 58.200 -0.139 0.000 0.912 97 S CB -0.238 62.943 63.200 -0.031 0.000 0.790 97 S HN 0.522 nan 8.310 nan 0.000 0.504 98 E N 0.612 120.496 120.200 -0.526 0.000 2.320 98 E HA -0.175 4.164 4.350 -0.018 0.000 0.234 98 E C 0.680 177.027 176.600 -0.421 0.000 1.183 98 E CA 0.317 56.080 56.400 -1.062 0.000 0.713 98 E CB -1.959 27.279 29.700 -0.771 0.000 1.226 98 E HN 1.053 nan 8.360 nan 0.000 0.382 99 G N 0.047 108.781 108.800 -0.110 0.000 2.136 99 G HA2 -0.375 3.574 3.960 -0.018 0.000 0.242 99 G HA3 -0.375 3.574 3.960 -0.018 0.000 0.242 99 G C 0.547 175.525 174.900 0.130 0.000 0.989 99 G CA 0.421 45.620 45.100 0.165 0.000 0.682 99 G HN 0.391 nan 8.290 nan 0.000 0.522 100 R N -1.082 119.480 120.500 0.104 0.000 2.317 100 R HA 0.342 4.671 4.340 -0.018 0.000 0.208 100 R C 0.517 176.946 176.300 0.215 0.000 0.914 100 R CA -0.069 56.110 56.100 0.131 0.000 1.060 100 R CB 0.253 30.614 30.300 0.101 0.000 1.015 100 R HN 0.368 nan 8.270 nan 0.000 0.498 101 F N 0.946 120.947 119.950 0.085 0.000 2.421 101 F HA 0.584 5.100 4.527 -0.018 0.000 0.337 101 F C -0.630 175.278 175.800 0.179 0.000 1.105 101 F CA -1.561 56.517 58.000 0.129 0.000 1.049 101 F CB 1.041 40.100 39.000 0.098 0.000 1.139 101 F HN -0.156 nan 8.300 nan 0.000 0.479 102 A N 5.739 128.110 122.820 -0.749 0.000 2.343 102 A HA 0.551 4.860 4.320 -0.018 0.000 0.316 102 A C -1.735 175.410 177.584 -0.731 0.000 1.104 102 A CA -0.532 51.254 52.037 -0.417 0.000 0.768 102 A CB 0.423 19.447 19.000 0.039 0.000 1.213 102 A HN 0.713 nan 8.150 nan 0.000 0.456 103 F N 3.287 122.977 119.950 -0.434 0.000 2.451 103 F HA 0.507 5.024 4.527 -0.017 0.000 0.356 103 F C 0.847 176.500 175.800 -0.244 0.000 1.178 103 F CA -0.835 57.066 58.000 -0.164 0.000 1.210 103 F CB 0.222 39.383 39.000 0.268 0.000 1.504 103 F HN 0.558 nan 8.300 nan 0.000 0.598 104 G N 6.385 114.615 108.800 -0.950 0.000 2.333 104 G HA2 0.412 4.361 3.960 -0.018 0.000 0.290 104 G HA3 0.412 4.361 3.960 -0.018 0.000 0.290 104 G C -1.106 173.262 174.900 -0.887 0.000 1.150 104 G CA -0.338 43.684 45.100 -1.797 0.000 0.895 104 G HN 0.610 nan 8.290 nan 0.000 0.444 105 F N 0.841 120.259 119.950 -0.886 0.000 2.654 105 F HA 0.902 5.419 4.527 -0.017 0.000 0.334 105 F C -0.209 175.465 175.800 -0.210 0.000 1.078 105 F CA -1.775 55.888 58.000 -0.561 0.000 0.986 105 F CB 1.980 40.571 39.000 -0.681 0.000 1.362 105 F HN 0.547 nan 8.300 nan 0.000 0.498 106 S N -0.079 115.664 115.700 0.071 0.000 2.588 106 S HA 0.367 4.826 4.470 -0.018 0.000 0.269 106 S C -1.990 172.693 174.600 0.138 0.000 1.157 106 S CA -0.671 57.527 58.200 -0.004 0.000 0.824 106 S CB 1.508 64.678 63.200 -0.050 0.000 1.126 106 S HN 0.971 nan 8.310 nan 0.000 0.464 107 D N 0.571 120.908 120.400 -0.104 0.000 2.387 107 D HA 0.292 4.921 4.640 -0.018 0.000 0.251 107 D C -0.174 176.072 176.300 -0.090 0.000 1.141 107 D CA -0.370 53.505 54.000 -0.207 0.000 0.987 107 D CB 1.359 41.750 40.800 -0.682 0.000 1.116 107 D HN 0.558 nan 8.370 nan 0.000 0.491 108 C N 2.508 121.777 119.300 -0.051 0.000 2.576 108 C HA 0.219 4.668 4.460 -0.018 0.000 0.401 108 C C 1.240 176.212 174.990 -0.030 0.000 1.314 108 C CA -0.330 58.682 59.018 -0.010 0.000 1.855 108 C CB -0.718 27.041 27.740 0.032 0.000 2.537 108 C HN 0.503 nan 8.230 nan 0.000 0.578 109 E N 2.548 122.739 120.200 -0.015 0.000 2.474 109 E HA 0.081 4.420 4.350 -0.018 0.000 0.194 109 E C 0.068 176.651 176.600 -0.028 0.000 1.041 109 E CA 0.531 56.913 56.400 -0.032 0.000 0.874 109 E CB 0.251 29.940 29.700 -0.018 0.000 0.914 109 E HN 0.674 nan 8.360 nan 0.000 0.498 110 K N 0.964 121.368 120.400 0.007 0.000 2.449 110 K HA 0.170 4.479 4.320 -0.018 0.000 0.257 110 K C 0.977 177.600 176.600 0.038 0.000 0.989 110 K CA -0.105 56.190 56.287 0.014 0.000 0.916 110 K CB 1.606 34.131 32.500 0.041 0.000 1.136 110 K HN -0.103 nan 8.250 nan 0.000 0.439 111 S N 1.772 117.484 115.700 0.019 0.000 2.419 111 S HA -0.237 4.222 4.470 -0.018 0.000 0.235 111 S C 2.008 176.645 174.600 0.061 0.000 1.019 111 S CA 1.298 59.519 58.200 0.034 0.000 0.982 111 S CB -0.196 63.013 63.200 0.015 0.000 0.789 111 S HN 0.621 nan 8.310 nan 0.000 0.490 112 A N 2.175 125.032 122.820 0.061 0.000 1.940 112 A HA -0.130 4.179 4.320 -0.018 0.000 0.219 112 A C 1.954 179.624 177.584 0.143 0.000 1.176 112 A CA 1.793 53.881 52.037 0.085 0.000 0.631 112 A CB -0.886 18.158 19.000 0.074 0.000 0.814 112 A HN 0.534 nan 8.150 nan 0.000 0.446 113 D N -0.765 119.732 120.400 0.162 0.000 2.149 113 D HA -0.090 4.539 4.640 -0.018 0.000 0.201 113 D C 2.003 178.488 176.300 0.309 0.000 0.972 113 D CA 0.902 55.048 54.000 0.243 0.000 0.835 113 D CB -0.271 40.664 40.800 0.226 0.000 0.966 113 D HN 0.268 nan 8.370 nan 0.000 0.476 114 M N 0.302 120.027 119.600 0.209 0.000 2.117 114 M HA -0.080 4.389 4.480 -0.018 0.000 0.262 114 M C 2.102 178.505 176.300 0.172 0.000 1.065 114 M CA 1.230 56.647 55.300 0.195 0.000 1.114 114 M CB -0.631 32.035 32.600 0.110 0.000 1.361 114 M HN 0.028 nan 8.290 nan 0.000 0.408 115 R N -0.972 119.601 120.500 0.122 0.000 2.073 115 R HA -0.156 4.173 4.340 -0.018 0.000 0.234 115 R C 2.175 178.494 176.300 0.031 0.000 1.134 115 R CA 1.461 57.601 56.100 0.067 0.000 0.952 115 R CB -0.774 29.551 30.300 0.042 0.000 0.850 115 R HN 0.235 nan 8.270 nan 0.000 0.433 116 F N 0.921 120.802 119.950 -0.116 0.000 2.087 116 F HA -0.229 4.287 4.527 -0.018 0.000 0.299 116 F C 1.343 176.923 175.800 -0.367 0.000 1.100 116 F CA 1.587 59.398 58.000 -0.316 0.000 1.226 116 F CB -0.123 38.587 39.000 -0.482 0.000 0.983 116 F HN -0.112 nan 8.300 nan 0.000 0.479 117 F N 0.711 120.789 119.950 0.213 0.000 2.693 117 F HA 0.152 4.668 4.527 -0.019 0.000 0.303 117 F C 1.011 176.836 175.800 0.041 0.000 1.143 117 F CA 0.177 58.255 58.000 0.129 0.000 1.389 117 F CB -1.440 37.673 39.000 0.188 0.000 1.060 117 F HN -0.001 nan 8.300 nan 0.000 0.535 118 N N 1.613 120.370 118.700 0.095 0.000 2.725 118 N HA -0.275 4.454 4.740 -0.018 0.000 0.251 118 N C -0.521 175.044 175.510 0.092 0.000 1.031 118 N CA 0.380 53.466 53.050 0.059 0.000 0.720 118 N CB -0.731 37.777 38.487 0.035 0.000 0.930 118 N HN 0.340 nan 8.380 nan 0.000 0.543 119 R N 0.356 120.924 120.500 0.113 0.000 2.393 119 R HA 0.430 4.759 4.340 -0.018 0.000 0.315 119 R C -2.357 173.988 176.300 0.076 0.000 0.952 119 R CA -1.667 54.489 56.100 0.093 0.000 0.842 119 R CB 1.420 31.778 30.300 0.095 0.000 1.163 119 R HN 0.082 nan 8.270 nan 0.000 0.450 120 P HA 0.016 nan 4.420 nan 0.000 0.271 120 P C 0.602 177.940 177.300 0.063 0.000 1.220 120 P CA -0.109 63.032 63.100 0.069 0.000 0.768 120 P CB 1.065 32.814 31.700 0.082 0.000 0.848 121 T N -1.499 113.086 114.554 0.051 0.000 3.023 121 T HA -0.135 4.204 4.350 -0.018 0.000 0.266 121 T C 1.180 175.909 174.700 0.049 0.000 1.093 121 T CA 0.881 63.007 62.100 0.043 0.000 1.129 121 T CB -0.607 68.280 68.868 0.032 0.000 0.899 121 T HN 0.404 nan 8.240 nan 0.000 0.491 122 D N 2.821 123.255 120.400 0.056 0.000 2.218 122 D HA -0.110 4.519 4.640 -0.018 0.000 0.204 122 D C 1.517 177.871 176.300 0.090 0.000 0.976 122 D CA 1.254 55.291 54.000 0.061 0.000 0.853 122 D CB -0.529 40.302 40.800 0.052 0.000 0.939 122 D HN 0.612 nan 8.370 nan 0.000 0.481 123 S N -0.923 114.850 115.700 0.120 0.000 2.588 123 S HA 0.130 4.589 4.470 -0.018 0.000 0.245 123 S C 1.448 176.115 174.600 0.111 0.000 1.021 123 S CA -0.551 57.758 58.200 0.182 0.000 1.006 123 S CB 0.747 64.147 63.200 0.335 0.000 0.830 123 S HN 0.205 nan 8.310 nan 0.000 0.468 124 Q N 1.132 120.973 119.800 0.068 0.000 2.014 124 Q HA -0.207 4.122 4.340 -0.018 0.000 0.207 124 Q C 1.600 177.613 176.000 0.021 0.000 0.993 124 Q CA 1.994 57.809 55.803 0.019 0.000 0.850 124 Q CB -0.307 28.446 28.738 0.025 0.000 0.916 124 Q HN 0.618 nan 8.270 nan 0.000 0.417 125 F N 0.966 120.879 119.950 -0.060 0.000 2.171 125 F HA -0.205 4.311 4.527 -0.018 0.000 0.300 125 F C 2.152 177.959 175.800 0.012 0.000 1.090 125 F CA 1.849 59.813 58.000 -0.060 0.000 1.293 125 F CB -0.105 38.845 39.000 -0.083 0.000 1.013 125 F HN 0.188 nan 8.300 nan 0.000 0.486 126 Q N -0.150 119.674 119.800 0.040 0.000 2.084 126 Q HA -0.180 4.149 4.340 -0.018 0.000 0.202 126 Q C 2.088 177.957 176.000 -0.219 0.000 0.978 126 Q CA 1.781 57.612 55.803 0.046 0.000 0.844 126 Q CB -0.709 28.232 28.738 0.338 0.000 0.898 126 Q HN 0.454 nan 8.270 nan 0.000 0.426 127 L N -0.073 120.810 121.223 -0.567 0.000 1.989 127 L HA -0.146 4.183 4.340 -0.018 0.000 0.211 127 L C 1.995 178.588 176.870 -0.461 0.000 1.071 127 L CA 1.747 55.980 54.840 -1.013 0.000 0.749 127 L CB -0.933 40.586 42.059 -0.899 0.000 0.890 127 L HN 0.290 nan 8.230 nan 0.000 0.431 128 F N -0.252 119.409 119.950 -0.482 0.000 2.065 128 F HA -0.296 4.220 4.527 -0.018 0.000 0.298 128 F C 2.824 178.329 175.800 -0.492 0.000 1.112 128 F CA 2.166 59.893 58.000 -0.454 0.000 1.212 128 F CB -0.921 37.757 39.000 -0.537 0.000 0.975 128 F HN 0.245 nan 8.300 nan 0.000 0.476 129 S N -0.216 115.083 115.700 -0.670 0.000 2.382 129 S HA -0.185 4.274 4.470 -0.018 0.000 0.228 129 S C 2.005 176.445 174.600 -0.267 0.000 1.027 129 S CA 1.479 59.322 58.200 -0.596 0.000 0.991 129 S CB -0.530 62.367 63.200 -0.506 0.000 0.823 129 S HN 0.543 nan 8.310 nan 0.000 0.469 130 E N 0.383 120.471 120.200 -0.187 0.000 2.150 130 E HA -0.072 4.267 4.350 -0.018 0.000 0.193 130 E C 2.345 178.873 176.600 -0.120 0.000 0.985 130 E CA 0.851 57.221 56.400 -0.050 0.000 0.814 130 E CB -0.632 29.148 29.700 0.134 0.000 0.752 130 E HN 0.583 nan 8.360 nan 0.000 0.466 131 C N 0.422 119.589 119.300 -0.221 0.000 2.436 131 C HA -0.121 4.328 4.460 -0.018 0.000 0.277 131 C C 2.675 177.467 174.990 -0.330 0.000 1.241 131 C CA 0.658 59.516 59.018 -0.267 0.000 1.721 131 C CB -1.237 26.342 27.740 -0.269 0.000 2.043 131 C HN 0.548 nan 8.230 nan 0.000 0.472 132 H N 1.337 120.106 119.070 -0.501 0.000 2.353 132 H HA -0.182 4.364 4.556 -0.018 0.000 0.298 132 H C 2.369 177.528 175.328 -0.282 0.000 1.103 132 H CA 2.197 57.974 56.048 -0.453 0.000 1.293 132 H CB -0.324 29.203 29.762 -0.392 0.000 1.372 132 H HN 0.487 nan 8.280 nan 0.000 0.501 133 K N 0.497 120.803 120.400 -0.157 0.000 2.044 133 K HA -0.150 4.159 4.320 -0.018 0.000 0.210 133 K C 2.454 178.916 176.600 -0.231 0.000 1.049 133 K CA 1.788 57.995 56.287 -0.134 0.000 0.927 133 K CB -0.162 32.318 32.500 -0.033 0.000 0.713 133 K HN 0.289 nan 8.250 nan 0.000 0.443 134 I N 0.880 121.307 120.570 -0.238 0.000 2.226 134 I HA -0.290 3.869 4.170 -0.018 0.000 0.245 134 I C 2.236 178.159 176.117 -0.325 0.000 1.100 134 I CA 1.148 62.313 61.300 -0.225 0.000 1.374 134 I CB -0.125 37.745 38.000 -0.218 0.000 1.057 134 I HN 0.195 nan 8.210 nan 0.000 0.413 135 I N 0.332 120.600 120.570 -0.503 0.000 2.179 135 I HA -0.327 3.832 4.170 -0.018 0.000 0.242 135 I C 2.408 177.963 176.117 -0.938 0.000 1.088 135 I CA 1.485 62.331 61.300 -0.758 0.000 1.357 135 I CB -0.584 36.865 38.000 -0.918 0.000 1.051 135 I HN 0.342 nan 8.210 nan 0.000 0.409 136 N N 0.680 118.873 118.700 -0.844 0.000 2.188 136 N HA -0.199 4.530 4.740 -0.018 0.000 0.184 136 N C 1.366 176.731 175.510 -0.241 0.000 1.018 136 N CA 1.384 54.090 53.050 -0.572 0.000 0.858 136 N CB 0.023 38.214 38.487 -0.495 0.000 0.989 136 N HN 0.263 nan 8.380 nan 0.000 0.426 137 D N 0.778 121.055 120.400 -0.205 0.000 2.097 137 D HA -0.090 4.539 4.640 -0.018 0.000 0.195 137 D C 1.865 178.141 176.300 -0.040 0.000 0.989 137 D CA 1.110 55.062 54.000 -0.080 0.000 0.827 137 D CB -0.410 40.358 40.800 -0.054 0.000 0.966 137 D HN 0.349 nan 8.370 nan 0.000 0.456 138 A N 0.639 123.406 122.820 -0.088 0.000 1.858 138 A HA -0.179 4.130 4.320 -0.018 0.000 0.216 138 A C 2.070 179.703 177.584 0.083 0.000 1.190 138 A CA 0.991 53.008 52.037 -0.034 0.000 0.617 138 A CB -0.964 17.995 19.000 -0.068 0.000 0.827 138 A HN 0.098 nan 8.150 nan 0.000 0.443 139 F N 1.237 121.105 119.950 -0.137 0.000 2.091 139 F HA -0.197 4.319 4.527 -0.019 0.000 0.299 139 F C 2.997 178.752 175.800 -0.075 0.000 1.103 139 F CA 1.788 59.725 58.000 -0.105 0.000 1.228 139 F CB -1.429 37.512 39.000 -0.099 0.000 0.984 139 F HN 0.447 nan 8.300 nan 0.000 0.477 140 T N -4.419 110.226 114.554 0.152 0.000 3.043 140 T HA -0.032 4.307 4.350 -0.018 0.000 0.263 140 T C 1.540 176.259 174.700 0.030 0.000 1.094 140 T CA 1.403 63.547 62.100 0.073 0.000 1.127 140 T CB -0.465 68.440 68.868 0.061 0.000 0.905 140 T HN 0.326 nan 8.240 nan 0.000 0.490 141 T N -3.645 110.920 114.554 0.019 0.000 2.986 141 T HA 0.525 4.864 4.350 -0.018 0.000 0.264 141 T C 1.838 176.526 174.700 -0.021 0.000 0.964 141 T CA 0.754 62.873 62.100 0.032 0.000 0.895 141 T CB 0.093 69.011 68.868 0.082 0.000 1.163 141 T HN 0.895 nan 8.240 nan 0.000 0.517 142 G N 0.587 109.255 108.800 -0.220 0.000 2.199 142 G HA2 -0.193 3.756 3.960 -0.018 0.000 0.254 142 G HA3 -0.193 3.756 3.960 -0.018 0.000 0.254 142 G C -0.205 174.282 174.900 -0.688 0.000 0.982 142 G CA 0.366 44.997 45.100 -0.782 0.000 0.632 142 G HN 0.649 nan 8.290 nan 0.000 0.529 143 Y N -0.445 119.776 120.300 -0.132 0.000 2.638 143 Y HA 0.700 5.239 4.550 -0.018 0.000 0.339 143 Y C 0.710 176.611 175.900 0.002 0.000 1.084 143 Y CA -0.769 57.317 58.100 -0.022 0.000 1.068 143 Y CB 1.703 40.161 38.460 -0.004 0.000 1.294 143 Y HN 0.840 nan 8.280 nan 0.000 0.480 144 C N -0.553 118.886 119.300 0.231 0.000 3.173 144 C HA 0.779 5.228 4.460 -0.018 0.000 0.310 144 C C -1.243 173.902 174.990 0.258 0.000 1.306 144 C CA -0.583 58.541 59.018 0.177 0.000 1.426 144 C CB 1.719 29.525 27.740 0.109 0.000 1.800 144 C HN 1.090 nan 8.230 nan 0.000 0.470 145 H N 1.660 120.730 119.070 0.000 0.000 3.124 145 H HA 0.410 4.955 4.556 -0.018 0.000 0.328 145 H C -2.963 172.251 175.328 -0.191 0.000 1.478 145 H CA -0.625 55.386 56.048 -0.061 0.000 1.627 145 H CB 1.247 31.009 29.762 -0.001 0.000 2.050 145 H HN 0.806 nan 8.280 nan 0.000 0.641 146 P HA 0.274 nan 4.420 nan 0.000 0.285 146 P C -0.622 176.484 177.300 -0.324 0.000 1.269 146 P CA -0.755 62.147 63.100 -0.330 0.000 0.844 146 P CB 1.542 33.022 31.700 -0.366 0.000 1.094 147 N N 0.906 119.471 118.700 -0.226 0.000 2.732 147 N HA 0.100 4.829 4.740 -0.018 0.000 0.230 147 N C -1.206 174.229 175.510 -0.125 0.000 1.487 147 N CA -0.407 52.541 53.050 -0.169 0.000 0.765 147 N CB -0.390 37.992 38.487 -0.175 0.000 1.384 147 N HN 0.521 nan 8.380 nan 0.000 0.530 148 N N -1.193 117.446 118.700 -0.102 0.000 3.283 148 N HA 0.437 5.166 4.740 -0.018 0.000 0.338 148 N C 0.065 175.459 175.510 -0.194 0.000 1.517 148 N CA -0.566 52.421 53.050 -0.106 0.000 0.733 148 N CB 0.337 38.805 38.487 -0.031 0.000 1.797 148 N HN -0.239 nan 8.380 nan 0.000 0.637 149 D N -1.304 118.877 120.400 -0.365 0.000 2.310 149 D HA 0.033 4.662 4.640 -0.018 0.000 0.212 149 D C 0.441 176.292 176.300 -0.748 0.000 0.965 149 D CA 1.197 54.807 54.000 -0.650 0.000 0.879 149 D CB -0.176 40.026 40.800 -0.998 0.000 0.921 149 D HN 0.419 nan 8.370 nan 0.000 0.510 150 F N -1.612 118.227 119.950 -0.185 0.000 2.592 150 F HA 0.218 4.734 4.527 -0.018 0.000 0.280 150 F C 0.109 175.484 175.800 -0.709 0.000 1.083 150 F CA -0.136 57.622 58.000 -0.404 0.000 1.365 150 F CB 0.223 39.004 39.000 -0.365 0.000 1.100 150 F HN -0.231 nan 8.300 nan 0.000 0.633 151 Y N -0.674 119.679 120.300 0.088 0.000 2.406 151 Y HA 0.551 5.090 4.550 -0.019 0.000 0.340 151 Y C -0.196 175.614 175.900 -0.150 0.000 0.975 151 Y CA -1.425 56.672 58.100 -0.005 0.000 1.056 151 Y CB 2.203 40.633 38.460 -0.050 0.000 1.210 151 Y HN -0.281 nan 8.280 nan 0.000 0.448 152 S N 4.848 120.572 115.700 0.040 0.000 2.706 152 S HA 0.795 5.254 4.470 -0.018 0.000 0.270 152 S C -1.648 173.012 174.600 0.100 0.000 1.163 152 S CA -0.497 57.664 58.200 -0.064 0.000 1.042 152 S CB -0.164 63.027 63.200 -0.014 0.000 1.079 152 S HN 0.567 nan 8.310 nan 0.000 0.474 153 F N 1.771 121.827 119.950 0.178 0.000 2.741 153 F HA 0.794 5.309 4.527 -0.019 0.000 0.311 153 F C -3.092 172.824 175.800 0.194 0.000 1.149 153 F CA -2.226 55.869 58.000 0.159 0.000 0.930 153 F CB -0.238 38.850 39.000 0.147 0.000 1.312 153 F HN 0.281 nan 8.300 nan 0.000 0.450 154 P HA 0.094 nan 4.420 nan 0.000 0.270 154 P C -0.841 176.476 177.300 0.027 0.000 1.223 154 P CA -0.435 62.742 63.100 0.129 0.000 0.785 154 P CB 0.655 32.398 31.700 0.070 0.000 0.923 155 K N 1.920 121.987 120.400 -0.556 0.000 2.489 155 K HA 0.168 4.477 4.320 -0.018 0.000 0.278 155 K C -0.050 176.570 176.600 0.033 0.000 1.000 155 K CA 0.174 56.245 56.287 -0.360 0.000 1.012 155 K CB -0.472 31.727 32.500 -0.502 0.000 0.903 155 K HN 0.456 nan 8.250 nan 0.000 0.485 156 I N -0.561 120.124 120.570 0.192 0.000 2.894 156 I HA 0.285 4.444 4.170 -0.018 0.000 0.302 156 I C -0.606 175.602 176.117 0.153 0.000 1.188 156 I CA -1.041 60.360 61.300 0.168 0.000 1.014 156 I CB 2.055 40.107 38.000 0.085 0.000 1.242 156 I HN 0.371 nan 8.210 nan 0.000 0.430 157 S N 2.716 118.414 115.700 -0.004 0.000 2.513 157 S HA 0.518 4.977 4.470 -0.018 0.000 0.276 157 S C -0.413 174.081 174.600 -0.177 0.000 1.254 157 S CA -0.412 57.552 58.200 -0.393 0.000 1.053 157 S CB 0.838 63.885 63.200 -0.254 0.000 0.958 157 S HN 0.441 nan 8.310 nan 0.000 0.491 158 V N 7.110 126.923 119.914 -0.169 0.000 2.304 158 V HA 0.378 4.487 4.120 -0.018 0.000 0.269 158 V C -0.203 175.895 176.094 0.006 0.000 1.036 158 V CA -0.854 61.403 62.300 -0.072 0.000 0.840 158 V CB 0.486 32.271 31.823 -0.062 0.000 1.036 158 V HN 0.783 nan 8.190 nan 0.000 0.466 159 N N 6.127 124.806 118.700 -0.036 0.000 2.430 159 N HA 0.588 5.317 4.740 -0.018 0.000 0.298 159 N C -2.512 172.973 175.510 -0.041 0.000 1.130 159 N CA -1.410 51.615 53.050 -0.043 0.000 0.894 159 N CB 1.906 40.327 38.487 -0.110 0.000 1.209 159 N HN 0.342 nan 8.380 nan 0.000 0.503 160 P HA 0.195 nan 4.420 nan 0.000 0.276 160 P C -0.455 176.889 177.300 0.074 0.000 1.244 160 P CA -0.100 62.980 63.100 -0.032 0.000 0.801 160 P CB 0.897 32.583 31.700 -0.023 0.000 1.006 161 H N -0.432 118.604 119.070 -0.056 0.000 2.771 161 H HA 0.256 4.801 4.556 -0.018 0.000 0.364 161 H C 0.744 176.063 175.328 -0.015 0.000 1.133 161 H CA -0.783 55.236 56.048 -0.048 0.000 1.423 161 H CB 0.653 30.387 29.762 -0.047 0.000 1.425 161 H HN 0.544 nan 8.280 nan 0.000 0.606 162 A N 2.493 125.365 122.820 0.087 0.000 2.520 162 A HA -0.072 4.237 4.320 -0.018 0.000 0.235 162 A C 0.787 178.427 177.584 0.093 0.000 1.065 162 A CA -0.075 51.981 52.037 0.032 0.000 0.764 162 A CB -0.104 18.845 19.000 -0.086 0.000 1.002 162 A HN 0.809 nan 8.150 nan 0.000 0.502 163 F N 1.818 121.750 119.950 -0.031 0.000 2.187 163 F HA 0.044 4.560 4.527 -0.019 0.000 0.295 163 F C 1.329 177.121 175.800 -0.013 0.000 1.091 163 F CA 1.576 59.569 58.000 -0.012 0.000 1.308 163 F CB -0.094 38.902 39.000 -0.008 0.000 1.030 163 F HN 0.438 nan 8.300 nan 0.000 0.487 164 T N 1.940 116.534 114.554 0.067 0.000 2.794 164 T HA 0.095 4.434 4.350 -0.018 0.000 0.296 164 T C -0.458 174.204 174.700 -0.064 0.000 0.949 164 T CA -0.409 61.681 62.100 -0.017 0.000 1.101 164 T CB 1.026 69.932 68.868 0.063 0.000 0.905 164 T HN 0.057 nan 8.240 nan 0.000 0.516 165 E N 1.907 122.060 120.200 -0.079 0.000 2.417 165 E HA 0.334 4.673 4.350 -0.018 0.000 0.261 165 E C 1.294 177.883 176.600 -0.018 0.000 1.000 165 E CA 1.117 57.486 56.400 -0.051 0.000 0.919 165 E CB -0.389 29.283 29.700 -0.046 0.000 0.955 165 E HN 0.867 nan 8.360 nan 0.000 0.455 166 G N 2.807 111.605 108.800 -0.004 0.000 2.159 166 G HA2 -0.099 3.850 3.960 -0.018 0.000 0.256 166 G HA3 -0.099 3.850 3.960 -0.018 0.000 0.256 166 G C 0.738 175.654 174.900 0.027 0.000 0.977 166 G CA 0.274 45.395 45.100 0.035 0.000 0.652 166 G HN 1.565 nan 8.290 nan 0.000 0.531 167 G N -0.922 107.822 108.800 -0.094 0.000 2.795 167 G HA2 0.251 4.200 3.960 -0.018 0.000 0.664 167 G HA3 0.251 4.200 3.960 -0.018 0.000 0.664 167 G C -1.657 173.075 174.900 -0.281 0.000 1.381 167 G CA 0.112 44.983 45.100 -0.381 0.000 0.853 167 G HN 1.008 nan 8.290 nan 0.000 0.545 168 P HA 0.466 nan 4.420 nan 0.000 0.272 168 P C 0.453 177.773 177.300 0.033 0.000 1.230 168 P CA 0.623 63.656 63.100 -0.112 0.000 0.788 168 P CB 0.424 32.110 31.700 -0.022 0.000 0.949 169 A N 2.527 125.409 122.820 0.104 0.000 2.531 169 A HA 0.107 4.416 4.320 -0.018 0.000 0.236 169 A C 0.317 178.098 177.584 0.328 0.000 1.062 169 A CA 0.303 52.456 52.037 0.194 0.000 0.760 169 A CB -0.454 18.642 19.000 0.159 0.000 0.995 169 A HN 0.558 nan 8.150 nan 0.000 0.501 170 Q N -0.334 119.715 119.800 0.416 0.000 2.399 170 Q HA 0.753 5.082 4.340 -0.018 0.000 0.276 170 Q C -1.303 174.996 176.000 0.498 0.000 1.098 170 Q CA -0.492 55.629 55.803 0.529 0.000 0.827 170 Q CB 2.452 31.607 28.738 0.696 0.000 1.386 170 Q HN 0.810 nan 8.270 nan 0.000 0.443 171 F N -2.247 117.827 119.950 0.208 0.000 2.665 171 F HA 0.709 5.226 4.527 -0.018 0.000 0.308 171 F C -1.780 173.795 175.800 -0.376 0.000 1.112 171 F CA -1.168 56.811 58.000 -0.035 0.000 0.972 171 F CB 0.759 39.722 39.000 -0.060 0.000 1.295 171 F HN 0.333 nan 8.300 nan 0.000 0.440 172 V N 2.699 122.397 119.914 -0.359 0.000 2.680 172 V HA 0.460 4.569 4.120 -0.018 0.000 0.309 172 V C -0.689 175.171 176.094 -0.389 0.000 1.052 172 V CA -0.740 61.116 62.300 -0.739 0.000 0.908 172 V CB 1.895 33.300 31.823 -0.697 0.000 1.001 172 V HN 0.920 nan 8.190 nan 0.000 0.431 173 N N 3.899 122.366 118.700 -0.389 0.000 2.497 173 N HA 0.239 4.968 4.740 -0.018 0.000 0.268 173 N C 0.024 175.350 175.510 -0.307 0.000 1.171 173 N CA 0.334 53.228 53.050 -0.260 0.000 0.948 173 N CB 1.579 39.953 38.487 -0.189 0.000 1.069 173 N HN 0.868 nan 8.380 nan 0.000 0.460 174 A N 2.490 125.099 122.820 -0.351 0.000 2.671 174 A HA 0.144 4.453 4.320 -0.018 0.000 0.306 174 A C 1.228 178.548 177.584 -0.440 0.000 1.473 174 A CA -0.291 51.444 52.037 -0.502 0.000 1.155 174 A CB -0.530 18.135 19.000 -0.559 0.000 1.123 174 A HN 0.735 nan 8.150 nan 0.000 0.545 175 T N -1.698 112.620 114.554 -0.395 0.000 2.985 175 T HA 0.365 4.704 4.350 -0.018 0.000 0.254 175 T C 0.558 175.151 174.700 -0.178 0.000 1.021 175 T CA 0.553 62.521 62.100 -0.220 0.000 0.957 175 T CB -0.309 68.451 68.868 -0.180 0.000 1.047 175 T HN 1.302 nan 8.240 nan 0.000 0.511 176 S N -0.502 114.998 115.700 -0.334 0.000 2.587 176 S HA 0.460 4.919 4.470 -0.018 0.000 0.269 176 S C 0.077 174.574 174.600 -0.172 0.000 1.154 176 S CA -1.084 57.036 58.200 -0.133 0.000 0.824 176 S CB 1.795 64.906 63.200 -0.149 0.000 1.118 176 S HN 0.030 nan 8.310 nan 0.000 0.462 177 K N 0.746 121.178 120.400 0.053 0.000 2.147 177 K HA -0.100 4.209 4.320 -0.018 0.000 0.205 177 K C 1.842 178.398 176.600 -0.072 0.000 1.049 177 K CA 1.566 57.892 56.287 0.066 0.000 0.936 177 K CB -0.208 32.351 32.500 0.098 0.000 0.722 177 K HN 0.767 nan 8.250 nan 0.000 0.446 178 E N 0.747 120.828 120.200 -0.198 0.000 2.077 178 E HA -0.175 4.164 4.350 -0.018 0.000 0.193 178 E C 1.894 178.300 176.600 -0.322 0.000 0.989 178 E CA 1.057 57.207 56.400 -0.418 0.000 0.800 178 E CB 0.197 29.464 29.700 -0.722 0.000 0.746 178 E HN 0.020 nan 8.360 nan 0.000 0.452 179 V N 0.085 119.875 119.914 -0.207 0.000 2.379 179 V HA -0.195 3.914 4.120 -0.018 0.000 0.245 179 V C 2.304 178.495 176.094 0.162 0.000 1.044 179 V CA 1.145 63.462 62.300 0.029 0.000 1.036 179 V CB 0.015 31.699 31.823 -0.231 0.000 0.664 179 V HN 0.200 nan 8.190 nan 0.000 0.453 180 V N 0.437 120.333 119.914 -0.030 0.000 2.332 180 V HA -0.325 3.784 4.120 -0.018 0.000 0.248 180 V C 2.455 178.644 176.094 0.158 0.000 1.055 180 V CA 2.502 64.827 62.300 0.040 0.000 1.038 180 V CB -0.627 31.162 31.823 -0.058 0.000 0.651 180 V HN 0.761 nan 8.190 nan 0.000 0.450 181 E N -0.833 119.432 120.200 0.108 0.000 2.072 181 E HA -0.302 4.037 4.350 -0.018 0.000 0.191 181 E C 2.087 178.750 176.600 0.104 0.000 0.985 181 E CA 1.720 58.160 56.400 0.067 0.000 0.801 181 E CB -0.363 29.361 29.700 0.039 0.000 0.750 181 E HN 0.691 nan 8.360 nan 0.000 0.452 182 W N 1.312 122.643 121.300 0.052 0.000 2.335 182 W HA -0.181 4.467 4.660 -0.019 0.000 0.311 182 W C 2.224 178.795 176.519 0.087 0.000 1.213 182 W CA 2.534 59.969 57.345 0.149 0.000 1.274 182 W CB -0.451 29.283 29.460 0.456 0.000 1.148 182 W HN 0.199 nan 8.180 nan 0.000 0.498 183 A N 0.765 123.731 122.820 0.244 0.000 1.902 183 A HA -0.049 4.260 4.320 -0.018 0.000 0.217 183 A C 2.106 179.677 177.584 -0.023 0.000 1.181 183 A CA 2.476 54.544 52.037 0.051 0.000 0.623 183 A CB -1.567 17.625 19.000 0.320 0.000 0.818 183 A HN 0.464 nan 8.150 nan 0.000 0.443 184 A N -0.105 122.627 122.820 -0.147 0.000 1.933 184 A HA -0.180 4.129 4.320 -0.018 0.000 0.218 184 A C 2.094 179.437 177.584 -0.401 0.000 1.175 184 A CA 1.853 53.489 52.037 -0.668 0.000 0.628 184 A CB -0.434 18.077 19.000 -0.815 0.000 0.814 184 A HN 0.557 nan 8.150 nan 0.000 0.444 185 K N -0.543 119.648 120.400 -0.347 0.000 2.097 185 K HA 0.015 4.324 4.320 -0.018 0.000 0.206 185 K C 1.402 177.834 176.600 -0.279 0.000 1.049 185 K CA 1.206 57.275 56.287 -0.365 0.000 0.933 185 K CB -0.267 31.987 32.500 -0.410 0.000 0.717 185 K HN 0.475 nan 8.250 nan 0.000 0.442 186 L N -0.309 120.720 121.223 -0.323 0.000 2.591 186 L HA 0.128 4.457 4.340 -0.018 0.000 0.228 186 L C 1.032 177.831 176.870 -0.120 0.000 1.133 186 L CA 0.208 54.889 54.840 -0.265 0.000 0.880 186 L CB -0.000 41.790 42.059 -0.448 0.000 1.033 186 L HN 0.395 nan 8.230 nan 0.000 0.450 187 G N 0.877 109.629 108.800 -0.081 0.000 2.153 187 G HA2 -0.294 3.655 3.960 -0.018 0.000 0.252 187 G HA3 -0.294 3.655 3.960 -0.018 0.000 0.252 187 G C 0.237 175.228 174.900 0.151 0.000 0.994 187 G CA -0.043 45.085 45.100 0.047 0.000 0.698 187 G HN 0.245 nan 8.290 nan 0.000 0.521 188 L N 1.045 122.355 121.223 0.144 0.000 2.417 188 L HA 0.370 4.699 4.340 -0.018 0.000 0.268 188 L C -1.468 175.550 176.870 0.246 0.000 1.158 188 L CA -1.911 53.037 54.840 0.180 0.000 0.819 188 L CB 0.867 42.995 42.059 0.116 0.000 1.112 188 L HN -0.041 nan 8.230 nan 0.000 0.458 189 P HA 0.276 nan 4.420 nan 0.000 0.277 189 P C -0.918 176.434 177.300 0.086 0.000 1.240 189 P CA -0.294 62.891 63.100 0.141 0.000 0.798 189 P CB 0.797 32.544 31.700 0.078 0.000 0.979 190 L N 0.893 122.105 121.223 -0.020 0.000 2.332 190 L HA 0.651 4.980 4.340 -0.018 0.000 0.269 190 L C -0.037 176.602 176.870 -0.385 0.000 1.016 190 L CA -1.166 53.424 54.840 -0.417 0.000 0.809 190 L CB 1.885 43.226 42.059 -1.197 0.000 1.280 190 L HN 0.078 nan 8.230 nan 0.000 0.447 191 V N 1.704 121.399 119.914 -0.365 0.000 2.376 191 V HA 0.440 4.549 4.120 -0.018 0.000 0.287 191 V C -0.808 175.083 176.094 -0.338 0.000 1.015 191 V CA -0.312 61.849 62.300 -0.231 0.000 0.834 191 V CB 1.031 32.879 31.823 0.041 0.000 1.001 191 V HN 0.402 nan 8.190 nan 0.000 0.428 192 F N 6.223 126.128 119.950 -0.075 0.000 2.427 192 F HA 0.562 5.080 4.527 -0.014 0.000 0.352 192 F C 1.112 176.891 175.800 -0.035 0.000 1.100 192 F CA -0.333 57.639 58.000 -0.047 0.000 1.191 192 F CB 0.814 39.791 39.000 -0.038 0.000 1.128 192 F HN 0.360 nan 8.300 nan 0.000 0.533 193 R N 4.388 124.967 120.500 0.132 0.000 2.308 193 R HA 0.053 4.382 4.340 -0.018 0.000 0.305 193 R C 1.063 177.340 176.300 -0.039 0.000 1.053 193 R CA -0.532 55.563 56.100 -0.007 0.000 0.957 193 R CB 0.675 30.913 30.300 -0.103 0.000 1.022 193 R HN 0.911 nan 8.270 nan 0.000 0.461 194 W N 4.152 125.436 121.300 -0.028 0.000 2.364 194 W HA -0.192 4.453 4.660 -0.025 0.000 0.281 194 W C 0.435 176.955 176.519 0.002 0.000 1.219 194 W CA 1.491 58.822 57.345 -0.023 0.000 1.220 194 W CB -0.473 28.971 29.460 -0.026 0.000 1.127 194 W HN 0.630 nan 8.180 nan 0.000 0.556 195 D N -0.204 119.625 120.400 -0.952 0.000 2.349 195 D HA -0.064 4.565 4.640 -0.018 0.000 0.215 195 D C -0.064 176.070 176.300 -0.277 0.000 1.016 195 D CA 0.263 53.787 54.000 -0.793 0.000 0.870 195 D CB -0.465 39.671 40.800 -1.107 0.000 0.917 195 D HN -0.044 nan 8.370 nan 0.000 0.524 196 D N 1.164 121.479 120.400 -0.142 0.000 2.312 196 D HA 0.121 4.750 4.640 -0.018 0.000 0.248 196 D C 0.461 176.723 176.300 -0.063 0.000 1.086 196 D CA -0.160 53.822 54.000 -0.030 0.000 0.948 196 D CB 1.830 42.668 40.800 0.062 0.000 1.162 196 D HN 0.130 nan 8.370 nan 0.000 0.446 197 S N 1.068 116.723 115.700 -0.075 0.000 2.614 197 S HA 0.134 4.593 4.470 -0.018 0.000 0.265 197 S C 1.138 175.691 174.600 -0.079 0.000 1.303 197 S CA -0.606 57.544 58.200 -0.082 0.000 1.000 197 S CB 0.917 64.063 63.200 -0.089 0.000 0.935 197 S HN 0.311 nan 8.310 nan 0.000 0.551 198 N N 1.283 119.937 118.700 -0.077 0.000 2.166 198 N HA -0.091 4.638 4.740 -0.018 0.000 0.186 198 N C 1.969 177.413 175.510 -0.110 0.000 1.019 198 N CA 1.571 54.567 53.050 -0.090 0.000 0.856 198 N CB -1.150 37.290 38.487 -0.078 0.000 0.993 198 N HN 0.825 nan 8.380 nan 0.000 0.426 199 A N 0.633 123.392 122.820 -0.101 0.000 1.933 199 A HA -0.198 4.111 4.320 -0.018 0.000 0.218 199 A C 2.226 179.718 177.584 -0.152 0.000 1.175 199 A CA 1.657 53.629 52.037 -0.109 0.000 0.628 199 A CB -0.565 18.382 19.000 -0.089 0.000 0.814 199 A HN 0.288 nan 8.150 nan 0.000 0.444 200 Q N -0.080 119.616 119.800 -0.174 0.000 2.123 200 Q HA -0.071 4.258 4.340 -0.018 0.000 0.199 200 Q C 2.142 177.939 176.000 -0.338 0.000 0.966 200 Q CA 1.725 57.348 55.803 -0.300 0.000 0.845 200 Q CB -0.256 28.328 28.738 -0.257 0.000 0.907 200 Q HN 0.663 nan 8.270 nan 0.000 0.439 201 R N -0.037 120.370 120.500 -0.155 0.000 2.081 201 R HA -0.107 4.222 4.340 -0.018 0.000 0.235 201 R C 2.316 178.502 176.300 -0.191 0.000 1.131 201 R CA 1.513 57.564 56.100 -0.082 0.000 0.960 201 R CB -0.286 29.926 30.300 -0.147 0.000 0.856 201 R HN 0.217 nan 8.270 nan 0.000 0.436 202 K N 1.403 121.686 120.400 -0.195 0.000 2.097 202 K HA -0.224 4.085 4.320 -0.018 0.000 0.206 202 K C 2.045 178.600 176.600 -0.075 0.000 1.049 202 K CA 1.685 57.878 56.287 -0.157 0.000 0.933 202 K CB 0.010 32.435 32.500 -0.125 0.000 0.717 202 K HN 0.170 nan 8.250 nan 0.000 0.442 203 E N -0.471 119.666 120.200 -0.105 0.000 2.058 203 E HA -0.233 4.106 4.350 -0.018 0.000 0.194 203 E C 1.703 178.345 176.600 0.071 0.000 0.997 203 E CA 1.281 57.638 56.400 -0.071 0.000 0.801 203 E CB -0.163 29.428 29.700 -0.181 0.000 0.746 203 E HN 0.360 nan 8.360 nan 0.000 0.450 204 Y N 0.448 120.806 120.300 0.097 0.000 2.181 204 Y HA -0.120 4.420 4.550 -0.017 0.000 0.288 204 Y C 2.463 178.521 175.900 0.264 0.000 1.146 204 Y CA 0.895 59.107 58.100 0.188 0.000 1.164 204 Y CB -1.156 37.465 38.460 0.267 0.000 0.982 204 Y HN 0.193 nan 8.280 nan 0.000 0.515 205 A N 0.068 123.117 122.820 0.382 0.000 1.883 205 A HA -0.141 4.168 4.320 -0.018 0.000 0.217 205 A C 2.683 180.442 177.584 0.291 0.000 1.186 205 A CA 1.985 54.190 52.037 0.280 0.000 0.624 205 A CB -1.465 17.491 19.000 -0.073 0.000 0.822 205 A HN 0.458 nan 8.150 nan 0.000 0.444 206 G N -0.290 108.630 108.800 0.199 0.000 2.421 206 G HA2 -0.150 3.799 3.960 -0.018 0.000 0.216 206 G HA3 -0.150 3.799 3.960 -0.018 0.000 0.216 206 G C 1.499 176.551 174.900 0.253 0.000 1.171 206 G CA 1.216 46.440 45.100 0.207 0.000 0.775 206 G HN 0.529 nan 8.290 nan 0.000 0.543 207 L N -0.560 120.807 121.223 0.240 0.000 2.046 207 L HA -0.026 4.303 4.340 -0.018 0.000 0.208 207 L C 2.489 179.497 176.870 0.229 0.000 1.077 207 L CA 1.814 56.782 54.840 0.213 0.000 0.747 207 L CB -0.766 41.427 42.059 0.225 0.000 0.896 207 L HN 0.344 nan 8.230 nan 0.000 0.432 208 Y N -0.601 119.807 120.300 0.180 0.000 2.145 208 Y HA -0.317 4.223 4.550 -0.017 0.000 0.286 208 Y C 2.843 178.863 175.900 0.200 0.000 1.145 208 Y CA 2.287 60.486 58.100 0.166 0.000 1.148 208 Y CB -0.501 38.061 38.460 0.170 0.000 0.981 208 Y HN 0.468 nan 8.280 nan 0.000 0.507 209 H N 0.030 119.288 119.070 0.313 0.000 2.319 209 H HA -0.205 4.341 4.556 -0.017 0.000 0.299 209 H C 2.255 177.635 175.328 0.087 0.000 1.092 209 H CA 1.855 58.027 56.048 0.207 0.000 1.302 209 H CB -0.212 29.675 29.762 0.209 0.000 1.373 209 H HN 0.581 nan 8.280 nan 0.000 0.497 210 E N 0.344 120.531 120.200 -0.022 0.000 2.038 210 E HA -0.137 4.202 4.350 -0.018 0.000 0.195 210 E C 2.406 178.968 176.600 -0.063 0.000 1.000 210 E CA 1.578 57.925 56.400 -0.089 0.000 0.803 210 E CB 0.060 29.778 29.700 0.030 0.000 0.750 210 E HN 0.332 nan 8.360 nan 0.000 0.448 211 V N 1.261 121.163 119.914 -0.021 0.000 2.427 211 V HA -0.233 3.876 4.120 -0.018 0.000 0.248 211 V C 2.499 178.597 176.094 0.007 0.000 1.051 211 V CA 1.723 64.035 62.300 0.019 0.000 1.048 211 V CB -0.701 31.098 31.823 -0.041 0.000 0.666 211 V HN 0.439 nan 8.190 nan 0.000 0.456 212 A N 0.620 123.349 122.820 -0.151 0.000 1.898 212 A HA -0.259 4.050 4.320 -0.018 0.000 0.216 212 A C 2.250 179.797 177.584 -0.062 0.000 1.181 212 A CA 1.775 53.722 52.037 -0.151 0.000 0.620 212 A CB -0.429 18.440 19.000 -0.218 0.000 0.819 212 A HN 0.738 nan 8.150 nan 0.000 0.442 213 Q N -0.544 119.184 119.800 -0.119 0.000 2.079 213 Q HA 0.015 4.344 4.340 -0.018 0.000 0.200 213 Q C 2.102 178.065 176.000 -0.061 0.000 0.974 213 Q CA 1.391 57.128 55.803 -0.110 0.000 0.840 213 Q CB -0.608 28.007 28.738 -0.206 0.000 0.898 213 Q HN 0.478 nan 8.270 nan 0.000 0.430 214 A N 1.243 124.035 122.820 -0.047 0.000 2.024 214 A HA -0.187 4.122 4.320 -0.018 0.000 0.220 214 A C 1.071 178.571 177.584 -0.139 0.000 1.164 214 A CA 1.677 53.668 52.037 -0.077 0.000 0.643 214 A CB -0.584 18.373 19.000 -0.071 0.000 0.806 214 A HN 0.518 nan 8.150 nan 0.000 0.451 215 H N -1.790 117.241 119.070 -0.066 0.000 2.549 215 H HA 0.384 4.929 4.556 -0.019 0.000 0.279 215 H C 1.380 176.680 175.328 -0.047 0.000 1.018 215 H CA 0.306 56.323 56.048 -0.052 0.000 1.175 215 H CB 0.250 29.977 29.762 -0.059 0.000 1.485 215 H HN 0.556 nan 8.280 nan 0.000 0.543 216 G N 0.907 109.730 108.800 0.038 0.000 2.221 216 G HA2 -0.278 3.671 3.960 -0.018 0.000 0.265 216 G HA3 -0.278 3.671 3.960 -0.018 0.000 0.265 216 G C -0.118 174.794 174.900 0.020 0.000 1.041 216 G CA 0.407 45.516 45.100 0.015 0.000 0.807 216 G HN 0.251 nan 8.290 nan 0.000 0.502 217 V N 0.571 120.494 119.914 0.015 0.000 2.498 217 V HA 0.397 4.506 4.120 -0.018 0.000 0.279 217 V C 0.488 176.591 176.094 0.014 0.000 1.048 217 V CA -0.355 61.946 62.300 0.002 0.000 0.967 217 V CB 1.778 33.578 31.823 -0.039 0.000 0.988 217 V HN 0.424 nan 8.190 nan 0.000 0.473 218 D N 4.341 124.757 120.400 0.026 0.000 2.365 218 D HA 0.217 4.846 4.640 -0.018 0.000 0.237 218 D C 0.454 176.790 176.300 0.060 0.000 1.190 218 D CA -0.263 53.763 54.000 0.042 0.000 0.867 218 D CB 1.428 42.249 40.800 0.035 0.000 1.050 218 D HN 0.378 nan 8.370 nan 0.000 0.491 219 V N 1.616 121.584 119.914 0.091 0.000 3.176 219 V HA 0.147 4.256 4.120 -0.018 0.000 0.332 219 V C 1.535 177.690 176.094 0.101 0.000 1.414 219 V CA 0.367 62.745 62.300 0.130 0.000 1.133 219 V CB -0.493 31.482 31.823 0.253 0.000 1.088 219 V HN 0.452 nan 8.190 nan 0.000 0.473 220 S N 0.592 116.336 115.700 0.074 0.000 2.419 220 S HA -0.180 4.279 4.470 -0.018 0.000 0.233 220 S C 1.627 176.238 174.600 0.018 0.000 1.016 220 S CA 1.395 59.626 58.200 0.051 0.000 0.974 220 S CB -0.415 62.811 63.200 0.044 0.000 0.786 220 S HN 0.676 nan 8.310 nan 0.000 0.492 221 Q N 0.616 120.425 119.800 0.015 0.000 2.282 221 Q HA 0.361 4.690 4.340 -0.018 0.000 0.206 221 Q C 0.152 176.132 176.000 -0.032 0.000 0.878 221 Q CA -0.057 55.743 55.803 -0.006 0.000 0.944 221 Q CB 0.150 28.892 28.738 0.006 0.000 1.100 221 Q HN 0.418 nan 8.270 nan 0.000 0.509 222 V N 2.736 122.624 119.914 -0.042 0.000 2.673 222 V HA -0.031 4.078 4.120 -0.018 0.000 0.303 222 V C 0.549 176.499 176.094 -0.239 0.000 1.046 222 V CA 0.536 62.769 62.300 -0.112 0.000 1.126 222 V CB 0.342 32.105 31.823 -0.100 0.000 0.934 222 V HN 0.142 nan 8.190 nan 0.000 0.487 223 R N 4.382 124.757 120.500 -0.208 0.000 2.275 223 R HA 0.409 4.738 4.340 -0.018 0.000 0.326 223 R C -0.612 175.551 176.300 -0.228 0.000 0.973 223 R CA -0.697 55.276 56.100 -0.212 0.000 0.854 223 R CB 0.787 31.007 30.300 -0.134 0.000 1.156 223 R HN 0.720 nan 8.270 nan 0.000 0.487 224 H N 2.060 121.081 119.070 -0.081 0.000 2.547 224 H HA 0.288 4.833 4.556 -0.019 0.000 0.362 224 H C 0.136 175.411 175.328 -0.087 0.000 1.181 224 H CA -0.073 55.909 56.048 -0.109 0.000 1.376 224 H CB 1.127 30.913 29.762 0.039 0.000 1.488 224 H HN 0.298 nan 8.280 nan 0.000 0.583 225 K N 0.965 121.377 120.400 0.019 0.000 2.295 225 K HA 0.557 4.866 4.320 -0.018 0.000 0.239 225 K C -0.941 175.720 176.600 0.101 0.000 0.991 225 K CA -1.048 55.209 56.287 -0.051 0.000 0.845 225 K CB 2.220 34.565 32.500 -0.258 0.000 1.197 225 K HN 0.161 nan 8.250 nan 0.000 0.441 226 L N 0.302 121.563 121.223 0.063 0.000 2.431 226 L HA 0.412 4.741 4.340 -0.018 0.000 0.266 226 L C -1.077 175.809 176.870 0.026 0.000 0.978 226 L CA -0.006 54.903 54.840 0.114 0.000 0.822 226 L CB 2.222 44.340 42.059 0.100 0.000 1.310 226 L HN 0.814 nan 8.230 nan 0.000 0.409 227 T N 2.964 117.527 114.554 0.015 0.000 2.859 227 T HA 0.824 5.163 4.350 -0.018 0.000 0.281 227 T C -0.403 174.383 174.700 0.144 0.000 1.005 227 T CA -0.705 61.356 62.100 -0.064 0.000 1.025 227 T CB 1.288 69.875 68.868 -0.467 0.000 0.977 227 T HN 0.586 nan 8.240 nan 0.000 0.458 228 L N 1.765 123.115 121.223 0.212 0.000 2.466 228 L HA 0.495 4.824 4.340 -0.018 0.000 0.258 228 L C -0.791 176.082 176.870 0.005 0.000 0.973 228 L CA -1.251 53.677 54.840 0.147 0.000 0.826 228 L CB 2.334 44.416 42.059 0.039 0.000 1.372 228 L HN 0.548 nan 8.230 nan 0.000 0.409 229 L N 2.375 123.522 121.223 -0.127 0.000 2.350 229 L HA 0.567 4.896 4.340 -0.018 0.000 0.275 229 L C -0.634 176.015 176.870 -0.367 0.000 1.099 229 L CA -0.791 53.819 54.840 -0.383 0.000 0.808 229 L CB 1.628 43.451 42.059 -0.392 0.000 1.149 229 L HN 0.224 nan 8.230 nan 0.000 0.442 230 V N 2.517 122.107 119.914 -0.540 0.000 2.487 230 V HA 0.371 4.480 4.120 -0.018 0.000 0.298 230 V C -0.550 175.339 176.094 -0.343 0.000 1.028 230 V CA -0.608 61.418 62.300 -0.456 0.000 0.860 230 V CB 1.776 33.179 31.823 -0.701 0.000 0.991 230 V HN 0.841 nan 8.190 nan 0.000 0.427 231 N N 3.560 122.136 118.700 -0.207 0.000 2.571 231 N HA 0.438 5.167 4.740 -0.018 0.000 0.286 231 N C -1.127 174.338 175.510 -0.074 0.000 1.138 231 N CA -0.500 52.463 53.050 -0.146 0.000 0.859 231 N CB 1.362 39.743 38.487 -0.176 0.000 1.414 231 N HN 0.748 nan 8.380 nan 0.000 0.529 232 Q N 1.966 121.756 119.800 -0.017 0.000 2.337 232 Q HA 0.422 4.751 4.340 -0.018 0.000 0.266 232 Q C -1.295 174.719 176.000 0.023 0.000 1.023 232 Q CA -0.834 54.980 55.803 0.018 0.000 0.829 232 Q CB 2.510 31.298 28.738 0.084 0.000 1.306 232 Q HN 0.526 nan 8.270 nan 0.000 0.449 233 N N 0.058 118.772 118.700 0.023 0.000 2.371 233 N HA 0.161 4.890 4.740 -0.018 0.000 0.280 233 N C 0.453 175.980 175.510 0.027 0.000 1.084 233 N CA -0.324 52.737 53.050 0.018 0.000 0.892 233 N CB 1.859 40.347 38.487 0.001 0.000 1.653 233 N HN 0.407 nan 8.380 nan 0.000 0.480 234 V N -0.931 118.999 119.914 0.027 0.000 2.568 234 V HA -0.053 4.056 4.120 -0.018 0.000 0.253 234 V C 0.673 176.778 176.094 0.019 0.000 1.072 234 V CA 1.421 63.738 62.300 0.027 0.000 1.084 234 V CB -0.423 31.411 31.823 0.018 0.000 0.676 234 V HN 0.691 nan 8.190 nan 0.000 0.469 235 D N 1.354 121.761 120.400 0.012 0.000 2.468 235 D HA 0.329 4.958 4.640 -0.018 0.000 0.218 235 D C 1.427 177.731 176.300 0.006 0.000 1.155 235 D CA 0.498 54.503 54.000 0.008 0.000 0.924 235 D CB 0.782 41.585 40.800 0.006 0.000 1.029 235 D HN 0.224 nan 8.370 nan 0.000 0.515 236 G N 3.025 111.830 108.800 0.007 0.000 2.432 236 G HA2 -0.257 3.692 3.960 -0.018 0.000 0.219 236 G HA3 -0.257 3.692 3.960 -0.018 0.000 0.219 236 G C 1.272 176.172 174.900 -0.001 0.000 1.135 236 G CA 0.408 45.509 45.100 0.001 0.000 0.767 236 G HN 0.515 nan 8.290 nan 0.000 0.550 237 E N 0.443 120.645 120.200 0.003 0.000 2.110 237 E HA -0.044 4.295 4.350 -0.018 0.000 0.193 237 E C 2.909 179.513 176.600 0.007 0.000 0.988 237 E CA 0.744 57.147 56.400 0.005 0.000 0.804 237 E CB -0.162 29.543 29.700 0.008 0.000 0.745 237 E HN 0.427 nan 8.360 nan 0.000 0.458 238 A N 1.397 124.220 122.820 0.005 0.000 1.930 238 A HA -0.081 4.228 4.320 -0.018 0.000 0.217 238 A C 2.362 179.946 177.584 -0.001 0.000 1.175 238 A CA 1.522 53.562 52.037 0.005 0.000 0.627 238 A CB -0.507 18.495 19.000 0.003 0.000 0.815 238 A HN 0.290 nan 8.150 nan 0.000 0.443 239 A N -0.130 122.685 122.820 -0.008 0.000 1.877 239 A HA -0.158 4.151 4.320 -0.018 0.000 0.216 239 A C 2.261 179.833 177.584 -0.020 0.000 1.186 239 A CA 1.546 53.570 52.037 -0.022 0.000 0.620 239 A CB -0.452 18.531 19.000 -0.028 0.000 0.822 239 A HN 0.531 nan 8.150 nan 0.000 0.443 240 R N -0.684 119.810 120.500 -0.009 0.000 2.092 240 R HA -0.044 4.285 4.340 -0.018 0.000 0.231 240 R C 2.483 178.794 176.300 0.019 0.000 1.119 240 R CA 1.106 57.206 56.100 -0.001 0.000 0.970 240 R CB -0.428 29.873 30.300 0.001 0.000 0.864 240 R HN 0.517 nan 8.270 nan 0.000 0.440 241 A N 1.093 123.926 122.820 0.023 0.000 1.902 241 A HA -0.237 4.072 4.320 -0.018 0.000 0.217 241 A C 2.023 179.638 177.584 0.051 0.000 1.181 241 A CA 1.635 53.696 52.037 0.040 0.000 0.623 241 A CB -0.414 18.607 19.000 0.034 0.000 0.818 241 A HN 0.438 nan 8.150 nan 0.000 0.443 242 E N -0.194 120.025 120.200 0.032 0.000 2.106 242 E HA -0.061 4.278 4.350 -0.018 0.000 0.192 242 E C 2.050 178.685 176.600 0.058 0.000 0.984 242 E CA 0.943 57.365 56.400 0.036 0.000 0.806 242 E CB -0.256 29.443 29.700 -0.003 0.000 0.750 242 E HN 0.515 nan 8.360 nan 0.000 0.458 243 A N 1.463 124.298 122.820 0.026 0.000 1.969 243 A HA -0.155 4.154 4.320 -0.018 0.000 0.218 243 A C 2.189 179.868 177.584 0.158 0.000 1.169 243 A CA 1.329 53.394 52.037 0.047 0.000 0.635 243 A CB -0.522 18.470 19.000 -0.015 0.000 0.810 243 A HN 0.236 nan 8.150 nan 0.000 0.445 244 R N -0.267 120.305 120.500 0.120 0.000 2.080 244 R HA -0.118 4.211 4.340 -0.018 0.000 0.236 244 R C 1.924 178.343 176.300 0.198 0.000 1.137 244 R CA 1.971 58.158 56.100 0.144 0.000 0.943 244 R CB -0.489 29.877 30.300 0.111 0.000 0.846 244 R HN 0.276 nan 8.270 nan 0.000 0.431 245 V N 0.345 120.366 119.914 0.177 0.000 2.287 245 V HA -0.276 3.833 4.120 -0.018 0.000 0.248 245 V C 2.039 178.273 176.094 0.232 0.000 1.053 245 V CA 2.017 64.426 62.300 0.182 0.000 1.027 245 V CB -0.737 31.172 31.823 0.143 0.000 0.646 245 V HN 0.442 nan 8.190 nan 0.000 0.447 246 Y N 0.092 120.463 120.300 0.118 0.000 2.256 246 Y HA -0.183 4.356 4.550 -0.018 0.000 0.288 246 Y C 2.044 178.106 175.900 0.270 0.000 1.155 246 Y CA 1.653 59.848 58.100 0.159 0.000 1.203 246 Y CB -0.003 38.501 38.460 0.073 0.000 0.980 246 Y HN 0.176 nan 8.280 nan 0.000 0.530 247 L N -0.485 120.942 121.223 0.340 0.000 2.554 247 L HA 0.030 4.359 4.340 -0.018 0.000 0.225 247 L C 2.164 179.256 176.870 0.371 0.000 1.104 247 L CA 0.521 55.583 54.840 0.370 0.000 0.866 247 L CB -0.267 42.010 42.059 0.364 0.000 1.047 247 L HN 0.181 nan 8.230 nan 0.000 0.468 248 E N 1.247 121.640 120.200 0.321 0.000 2.065 248 E HA -0.299 4.040 4.350 -0.018 0.000 0.201 248 E C 1.887 178.693 176.600 0.343 0.000 1.016 248 E CA 1.974 58.616 56.400 0.403 0.000 0.818 248 E CB 0.100 29.995 29.700 0.324 0.000 0.749 248 E HN 0.425 nan 8.360 nan 0.000 0.453 249 E N -0.671 119.643 120.200 0.191 0.000 2.110 249 E HA -0.186 4.153 4.350 -0.018 0.000 0.193 249 E C 1.918 178.586 176.600 0.114 0.000 0.988 249 E CA 0.948 57.411 56.400 0.104 0.000 0.804 249 E CB -0.243 29.459 29.700 0.003 0.000 0.745 249 E HN 0.361 nan 8.360 nan 0.000 0.458 250 F N 1.237 121.202 119.950 0.026 0.000 2.102 250 F HA -0.221 4.295 4.527 -0.019 0.000 0.298 250 F C 2.084 178.019 175.800 0.226 0.000 1.105 250 F CA 1.125 59.175 58.000 0.083 0.000 1.239 250 F CB -0.251 38.886 39.000 0.228 0.000 0.991 250 F HN -0.222 nan 8.300 nan 0.000 0.474 251 V N 1.357 121.426 119.914 0.258 0.000 2.343 251 V HA -0.281 3.828 4.120 -0.018 0.000 0.247 251 V C 2.465 178.662 176.094 0.170 0.000 1.051 251 V CA 2.259 64.666 62.300 0.178 0.000 1.036 251 V CB -0.762 31.165 31.823 0.173 0.000 0.654 251 V HN 0.317 nan 8.190 nan 0.000 0.451 252 R N -0.148 120.490 120.500 0.230 0.000 2.115 252 R HA -0.166 4.163 4.340 -0.018 0.000 0.230 252 R C 2.336 178.644 176.300 0.013 0.000 1.111 252 R CA 1.584 57.768 56.100 0.141 0.000 0.976 252 R CB -0.196 30.155 30.300 0.086 0.000 0.870 252 R HN 0.676 nan 8.270 nan 0.000 0.445 253 E N 0.232 120.394 120.200 -0.062 0.000 2.060 253 E HA -0.038 4.301 4.350 -0.018 0.000 0.189 253 E C 1.267 177.745 176.600 -0.203 0.000 0.974 253 E CA 0.894 57.227 56.400 -0.112 0.000 0.808 253 E CB 0.233 29.875 29.700 -0.098 0.000 0.768 253 E HN 0.078 nan 8.360 nan 0.000 0.453 254 S N -0.865 114.599 115.700 -0.392 0.000 2.524 254 S HA 0.081 4.540 4.470 -0.018 0.000 0.216 254 S C -0.295 173.887 174.600 -0.696 0.000 0.987 254 S CA -0.080 57.787 58.200 -0.555 0.000 0.909 254 S CB 0.219 62.902 63.200 -0.861 0.000 0.781 254 S HN 0.291 nan 8.310 nan 0.000 0.521 255 Y N 0.904 121.063 120.300 -0.235 0.000 2.629 255 Y HA 0.212 4.755 4.550 -0.013 0.000 0.282 255 Y C 1.638 177.514 175.900 -0.041 0.000 0.994 255 Y CA -0.693 57.336 58.100 -0.118 0.000 1.126 255 Y CB -0.029 38.368 38.460 -0.104 0.000 1.187 255 Y HN 0.227 nan 8.280 nan 0.000 0.600 256 S N -0.884 114.819 115.700 0.006 0.000 2.399 256 S HA -0.151 4.308 4.470 -0.018 0.000 0.231 256 S C 1.056 175.681 174.600 0.042 0.000 1.022 256 S CA 1.319 59.537 58.200 0.030 0.000 0.983 256 S CB -0.121 63.071 63.200 -0.013 0.000 0.803 256 S HN 0.413 nan 8.310 nan 0.000 0.480 257 N N 2.556 121.272 118.700 0.025 0.000 2.389 257 N HA 0.176 4.905 4.740 -0.018 0.000 0.237 257 N C -0.057 175.487 175.510 0.057 0.000 1.148 257 N CA 0.548 53.616 53.050 0.030 0.000 0.854 257 N CB 0.610 39.100 38.487 0.004 0.000 1.115 257 N HN 0.797 nan 8.380 nan 0.000 0.492 258 T N -3.682 110.926 114.554 0.091 0.000 2.883 258 T HA 0.233 4.572 4.350 -0.018 0.000 0.301 258 T C -0.847 173.913 174.700 0.100 0.000 1.158 258 T CA -0.971 61.186 62.100 0.094 0.000 1.007 258 T CB 2.260 71.208 68.868 0.132 0.000 1.186 258 T HN -0.107 nan 8.240 nan 0.000 0.499 259 D N 0.745 121.190 120.400 0.075 0.000 2.434 259 D HA 0.132 4.761 4.640 -0.018 0.000 0.252 259 D C 0.792 177.161 176.300 0.114 0.000 1.185 259 D CA -0.260 53.796 54.000 0.093 0.000 0.886 259 D CB 0.213 41.049 40.800 0.060 0.000 1.148 259 D HN 0.485 nan 8.370 nan 0.000 0.483 260 F N 3.811 123.778 119.950 0.028 0.000 2.046 260 F HA -0.200 4.319 4.527 -0.013 0.000 0.297 260 F C 1.977 177.794 175.800 0.028 0.000 1.123 260 F CA 1.473 59.493 58.000 0.033 0.000 1.199 260 F CB 0.104 39.125 39.000 0.035 0.000 0.972 260 F HN 0.447 nan 8.300 nan 0.000 0.474 261 E N 0.157 120.439 120.200 0.137 0.000 2.077 261 E HA -0.301 4.038 4.350 -0.018 0.000 0.193 261 E C 2.135 178.683 176.600 -0.087 0.000 0.989 261 E CA 1.561 57.966 56.400 0.007 0.000 0.800 261 E CB -0.665 29.112 29.700 0.128 0.000 0.746 261 E HN 0.642 nan 8.360 nan 0.000 0.452 262 Q N 0.895 120.667 119.800 -0.046 0.000 2.079 262 Q HA -0.187 4.142 4.340 -0.018 0.000 0.200 262 Q C 2.083 178.017 176.000 -0.110 0.000 0.974 262 Q CA 1.812 57.581 55.803 -0.057 0.000 0.840 262 Q CB 0.052 28.775 28.738 -0.025 0.000 0.898 262 Q HN -0.076 nan 8.270 nan 0.000 0.430 263 K N 0.083 120.392 120.400 -0.152 0.000 2.057 263 K HA -0.129 4.180 4.320 -0.018 0.000 0.206 263 K C 1.884 178.337 176.600 -0.245 0.000 1.050 263 K CA 1.564 57.725 56.287 -0.209 0.000 0.935 263 K CB -0.336 32.026 32.500 -0.230 0.000 0.715 263 K HN 0.285 nan 8.250 nan 0.000 0.439 264 M N -0.001 119.388 119.600 -0.353 0.000 2.086 264 M HA 0.015 4.484 4.480 -0.018 0.000 0.261 264 M C 1.893 178.096 176.300 -0.162 0.000 1.067 264 M CA 2.266 57.373 55.300 -0.323 0.000 1.116 264 M CB -0.977 31.285 32.600 -0.564 0.000 1.348 264 M HN 0.201 nan 8.290 nan 0.000 0.407 265 G N -0.842 107.876 108.800 -0.136 0.000 2.422 265 G HA2 -0.249 3.700 3.960 -0.018 0.000 0.218 265 G HA3 -0.249 3.700 3.960 -0.018 0.000 0.218 265 G C 1.493 176.354 174.900 -0.065 0.000 1.146 265 G CA 1.016 46.071 45.100 -0.075 0.000 0.769 265 G HN 0.636 nan 8.290 nan 0.000 0.547 266 E N -0.106 120.045 120.200 -0.083 0.000 2.047 266 E HA -0.021 4.318 4.350 -0.018 0.000 0.191 266 E C 2.540 179.105 176.600 -0.059 0.000 0.987 266 E CA 0.381 56.737 56.400 -0.073 0.000 0.799 266 E CB -0.167 29.478 29.700 -0.092 0.000 0.752 266 E HN 0.433 nan 8.360 nan 0.000 0.449 267 L N 0.647 121.833 121.223 -0.062 0.000 2.079 267 L HA -0.206 4.123 4.340 -0.018 0.000 0.210 267 L C 2.478 179.356 176.870 0.014 0.000 1.081 267 L CA 0.864 55.703 54.840 -0.003 0.000 0.752 267 L CB -0.278 41.806 42.059 0.042 0.000 0.896 267 L HN 0.258 nan 8.230 nan 0.000 0.433 268 L N -0.862 120.356 121.223 -0.008 0.000 2.217 268 L HA -0.116 4.213 4.340 -0.018 0.000 0.211 268 L C 2.604 179.461 176.870 -0.021 0.000 1.107 268 L CA 1.235 56.069 54.840 -0.010 0.000 0.783 268 L CB -0.370 41.683 42.059 -0.011 0.000 0.919 268 L HN 0.373 nan 8.230 nan 0.000 0.442 269 S N -1.796 113.888 115.700 -0.026 0.000 2.492 269 S HA 0.024 4.483 4.470 -0.018 0.000 0.218 269 S C 1.566 176.147 174.600 -0.032 0.000 1.016 269 S CA -0.166 58.016 58.200 -0.030 0.000 0.916 269 S CB 0.104 63.285 63.200 -0.031 0.000 0.791 269 S HN 0.401 nan 8.310 nan 0.000 0.513 270 E N 1.290 121.474 120.200 -0.027 0.000 2.250 270 E HA 0.165 4.504 4.350 -0.018 0.000 0.192 270 E C 0.298 176.890 176.600 -0.013 0.000 0.986 270 E CA -0.044 56.341 56.400 -0.025 0.000 0.849 270 E CB 0.050 29.733 29.700 -0.028 0.000 0.797 270 E HN 0.481 nan 8.360 nan 0.000 0.482 271 N N 0.656 119.356 118.700 -0.001 0.000 2.381 271 N HA 0.153 4.882 4.740 -0.018 0.000 0.254 271 N C -0.298 175.182 175.510 -0.050 0.000 1.264 271 N CA 0.046 53.095 53.050 -0.003 0.000 0.942 271 N CB 0.945 39.439 38.487 0.012 0.000 1.190 271 N HN -0.031 nan 8.380 nan 0.000 0.495 272 A N 1.606 124.377 122.820 -0.081 0.000 3.077 272 A HA 0.284 4.593 4.320 -0.018 0.000 0.255 272 A C 0.222 177.733 177.584 -0.123 0.000 1.728 272 A CA 0.022 51.994 52.037 -0.108 0.000 1.383 272 A CB -1.072 17.851 19.000 -0.128 0.000 1.097 272 A HN 0.478 nan 8.150 nan 0.000 0.634 273 I N 0.012 120.524 120.570 -0.095 0.000 2.530 273 I HA 0.713 4.872 4.170 -0.018 0.000 0.297 273 I C 0.832 176.910 176.117 -0.065 0.000 1.011 273 I CA 0.078 61.325 61.300 -0.088 0.000 1.107 273 I CB 2.114 40.068 38.000 -0.077 0.000 1.285 273 I HN 0.636 nan 8.210 nan 0.000 0.436 274 G N 3.224 111.992 108.800 -0.053 0.000 2.295 274 G HA2 -0.072 3.877 3.960 -0.018 0.000 0.195 274 G HA3 -0.072 3.877 3.960 -0.018 0.000 0.195 274 G C -0.259 174.630 174.900 -0.018 0.000 1.269 274 G CA -0.328 44.752 45.100 -0.033 0.000 1.170 274 G HN 0.755 nan 8.290 nan 0.000 0.511 275 T N -1.698 112.853 114.554 -0.005 0.000 2.766 275 T HA 0.374 4.713 4.350 -0.018 0.000 0.295 275 T C 1.267 175.986 174.700 0.031 0.000 1.024 275 T CA 0.990 63.108 62.100 0.030 0.000 1.018 275 T CB 0.977 69.869 68.868 0.041 0.000 1.002 275 T HN 1.408 nan 8.240 nan 0.000 0.532 276 Y N 0.496 120.791 120.300 -0.009 0.000 2.114 276 Y HA -0.179 4.365 4.550 -0.009 0.000 0.282 276 Y C 2.660 178.556 175.900 -0.007 0.000 1.165 276 Y CA 2.381 60.477 58.100 -0.006 0.000 1.148 276 Y CB -0.317 38.141 38.460 -0.004 0.000 0.972 276 Y HN 0.954 nan 8.280 nan 0.000 0.504 277 E N 0.024 120.242 120.200 0.030 0.000 2.058 277 E HA -0.267 4.072 4.350 -0.018 0.000 0.194 277 E C 1.979 178.509 176.600 -0.116 0.000 0.997 277 E CA 1.825 58.206 56.400 -0.032 0.000 0.801 277 E CB -0.193 29.545 29.700 0.064 0.000 0.746 277 E HN 0.716 nan 8.360 nan 0.000 0.450 278 E N 0.196 120.350 120.200 -0.077 0.000 2.051 278 E HA -0.182 4.157 4.350 -0.018 0.000 0.192 278 E C 2.203 178.733 176.600 -0.116 0.000 0.991 278 E CA 1.203 57.556 56.400 -0.077 0.000 0.799 278 E CB -0.197 29.474 29.700 -0.049 0.000 0.748 278 E HN 0.148 nan 8.360 nan 0.000 0.449 279 S N 0.338 115.948 115.700 -0.149 0.000 2.353 279 S HA -0.216 4.243 4.470 -0.018 0.000 0.222 279 S C 2.286 176.763 174.600 -0.205 0.000 1.035 279 S CA 2.300 60.400 58.200 -0.167 0.000 1.025 279 S CB -0.630 62.466 63.200 -0.174 0.000 0.902 279 S HN 0.500 nan 8.310 nan 0.000 0.440 280 T N -0.419 113.931 114.554 -0.340 0.000 2.746 280 T HA -0.151 4.188 4.350 -0.018 0.000 0.267 280 T C 1.996 176.600 174.700 -0.159 0.000 1.039 280 T CA 1.600 63.517 62.100 -0.305 0.000 1.142 280 T CB -0.768 67.786 68.868 -0.523 0.000 0.866 280 T HN 0.612 nan 8.240 nan 0.000 0.444 281 Q N 1.257 120.974 119.800 -0.140 0.000 2.084 281 Q HA -0.058 4.271 4.340 -0.018 0.000 0.202 281 Q C 2.586 178.547 176.000 -0.065 0.000 0.978 281 Q CA 1.513 57.267 55.803 -0.080 0.000 0.844 281 Q CB -0.579 28.121 28.738 -0.063 0.000 0.898 281 Q HN 0.676 nan 8.270 nan 0.000 0.426 282 A N 0.847 123.623 122.820 -0.074 0.000 1.908 282 A HA -0.163 4.146 4.320 -0.018 0.000 0.218 282 A C 2.296 179.850 177.584 -0.049 0.000 1.181 282 A CA 1.829 53.831 52.037 -0.058 0.000 0.627 282 A CB -1.043 17.921 19.000 -0.060 0.000 0.818 282 A HN 0.577 nan 8.150 nan 0.000 0.445 283 A N -0.530 122.257 122.820 -0.055 0.000 1.902 283 A HA -0.160 4.149 4.320 -0.018 0.000 0.217 283 A C 2.258 179.833 177.584 -0.014 0.000 1.181 283 A CA 1.528 53.548 52.037 -0.028 0.000 0.623 283 A CB -0.469 18.518 19.000 -0.021 0.000 0.818 283 A HN 0.541 nan 8.150 nan 0.000 0.443 284 R N -0.740 119.746 120.500 -0.022 0.000 2.073 284 R HA -0.097 4.232 4.340 -0.018 0.000 0.234 284 R C 2.091 178.377 176.300 -0.025 0.000 1.134 284 R CA 1.536 57.629 56.100 -0.012 0.000 0.952 284 R CB -0.585 29.705 30.300 -0.017 0.000 0.850 284 R HN 0.397 nan 8.270 nan 0.000 0.433 285 V N 0.955 120.849 119.914 -0.034 0.000 2.287 285 V HA -0.277 3.832 4.120 -0.018 0.000 0.248 285 V C 2.453 178.516 176.094 -0.052 0.000 1.053 285 V CA 2.037 64.312 62.300 -0.042 0.000 1.027 285 V CB -0.738 31.060 31.823 -0.042 0.000 0.646 285 V HN 0.437 nan 8.190 nan 0.000 0.447 286 A N -0.347 122.444 122.820 -0.048 0.000 1.940 286 A HA -0.199 4.110 4.320 -0.018 0.000 0.219 286 A C 2.175 179.711 177.584 -0.080 0.000 1.176 286 A CA 2.037 54.038 52.037 -0.060 0.000 0.631 286 A CB -0.560 18.420 19.000 -0.034 0.000 0.814 286 A HN 0.523 nan 8.150 nan 0.000 0.446 287 I N -0.419 120.119 120.570 -0.053 0.000 2.252 287 I HA -0.249 3.910 4.170 -0.018 0.000 0.245 287 I C 2.480 178.550 176.117 -0.078 0.000 1.102 287 I CA 1.571 62.836 61.300 -0.057 0.000 1.385 287 I CB -0.372 37.615 38.000 -0.020 0.000 1.064 287 I HN 0.429 nan 8.210 nan 0.000 0.414 288 E N 0.016 120.178 120.200 -0.064 0.000 2.077 288 E HA -0.231 4.108 4.350 -0.018 0.000 0.193 288 E C 2.335 178.879 176.600 -0.094 0.000 0.989 288 E CA 1.615 57.976 56.400 -0.065 0.000 0.800 288 E CB -0.283 29.387 29.700 -0.049 0.000 0.746 288 E HN 0.539 nan 8.360 nan 0.000 0.452 289 C N 0.580 119.813 119.300 -0.112 0.000 2.425 289 C HA -0.131 4.318 4.460 -0.018 0.000 0.277 289 C C 2.930 177.791 174.990 -0.216 0.000 1.280 289 C CA 0.925 59.859 59.018 -0.141 0.000 1.744 289 C CB -0.946 26.711 27.740 -0.137 0.000 1.989 289 C HN 0.724 nan 8.230 nan 0.000 0.491 290 C N -0.726 118.389 119.300 -0.309 0.000 3.070 290 C HA 0.555 5.004 4.460 -0.018 0.000 0.280 290 C C 1.775 176.537 174.990 -0.380 0.000 1.264 290 C CA 0.219 58.895 59.018 -0.569 0.000 1.690 290 C CB -1.223 25.844 27.740 -1.122 0.000 2.049 290 C HN 0.836 nan 8.230 nan 0.000 0.636 291 G N 1.503 110.197 108.800 -0.176 0.000 2.221 291 G HA2 0.112 4.061 3.960 -0.018 0.000 0.265 291 G HA3 0.112 4.061 3.960 -0.018 0.000 0.265 291 G C 0.267 175.185 174.900 0.031 0.000 1.041 291 G CA 0.503 45.571 45.100 -0.053 0.000 0.807 291 G HN 1.555 nan 8.290 nan 0.000 0.502 292 A N -0.675 122.159 122.820 0.024 0.000 2.407 292 A HA 0.821 5.130 4.320 -0.018 0.000 0.248 292 A C 1.499 179.084 177.584 0.003 0.000 1.082 292 A CA 0.884 52.993 52.037 0.121 0.000 0.785 292 A CB 0.774 19.858 19.000 0.139 0.000 1.020 292 A HN 1.716 nan 8.150 nan 0.000 0.489 293 A N 1.125 123.927 122.820 -0.029 0.000 2.044 293 A HA 0.269 4.578 4.320 -0.018 0.000 0.213 293 A C 0.256 177.739 177.584 -0.169 0.000 1.169 293 A CA 0.768 52.748 52.037 -0.095 0.000 0.724 293 A CB 0.059 18.997 19.000 -0.103 0.000 0.840 293 A HN 0.724 nan 8.150 nan 0.000 0.463 294 D N -0.877 119.423 120.400 -0.166 0.000 2.498 294 D HA 0.508 5.137 4.640 -0.018 0.000 0.247 294 D C -1.444 174.734 176.300 -0.203 0.000 1.070 294 D CA -0.198 53.655 54.000 -0.245 0.000 0.842 294 D CB 2.130 42.805 40.800 -0.208 0.000 1.361 294 D HN 0.096 nan 8.370 nan 0.000 0.484 295 L N 2.157 123.214 121.223 -0.277 0.000 2.313 295 L HA 0.484 4.813 4.340 -0.018 0.000 0.283 295 L C -1.556 175.341 176.870 0.044 0.000 1.013 295 L CA -0.424 54.361 54.840 -0.092 0.000 0.816 295 L CB 1.066 43.110 42.059 -0.024 0.000 1.236 295 L HN 0.292 nan 8.230 nan 0.000 0.419 296 L N 6.069 127.335 121.223 0.071 0.000 2.313 296 L HA 0.594 4.923 4.340 -0.018 0.000 0.283 296 L C -0.419 176.612 176.870 0.267 0.000 1.013 296 L CA -0.358 54.581 54.840 0.165 0.000 0.816 296 L CB 1.732 43.853 42.059 0.104 0.000 1.236 296 L HN 0.657 nan 8.230 nan 0.000 0.419 297 M N 2.006 121.707 119.600 0.168 0.000 2.535 297 M HA 0.392 4.861 4.480 -0.018 0.000 0.314 297 M C -0.399 175.493 176.300 -0.679 0.000 1.153 297 M CA -0.328 54.861 55.300 -0.183 0.000 0.924 297 M CB 2.408 34.730 32.600 -0.463 0.000 1.710 297 M HN 0.467 nan 8.290 nan 0.000 0.451 298 S N 1.048 116.085 115.700 -1.106 0.000 2.498 298 S HA 0.553 5.012 4.470 -0.018 0.000 0.317 298 S C -0.510 173.475 174.600 -1.026 0.000 1.090 298 S CA -0.597 56.800 58.200 -1.338 0.000 1.089 298 S CB 0.361 62.430 63.200 -1.885 0.000 0.997 298 S HN 0.591 nan 8.310 nan 0.000 0.470 299 F N 2.499 122.102 119.950 -0.578 0.000 2.664 299 F HA 0.318 4.835 4.527 -0.017 0.000 0.303 299 F C 1.712 177.260 175.800 -0.420 0.000 1.092 299 F CA -0.303 57.442 58.000 -0.425 0.000 1.305 299 F CB 0.089 38.895 39.000 -0.323 0.000 1.054 299 F HN 0.578 nan 8.300 nan 0.000 0.565 300 E N 0.246 120.231 120.200 -0.358 0.000 2.267 300 E HA -0.198 4.141 4.350 -0.018 0.000 0.197 300 E C 2.215 178.505 176.600 -0.516 0.000 0.998 300 E CA 1.479 57.681 56.400 -0.330 0.000 0.830 300 E CB -0.214 29.342 29.700 -0.239 0.000 0.751 300 E HN 0.370 nan 8.360 nan 0.000 0.491 301 S N 0.265 115.441 115.700 -0.873 0.000 2.507 301 S HA -0.061 4.398 4.470 -0.018 0.000 0.235 301 S C 1.000 175.357 174.600 -0.406 0.000 0.988 301 S CA 0.286 57.886 58.200 -1.000 0.000 0.944 301 S CB -0.207 62.273 63.200 -1.200 0.000 0.762 301 S HN 0.096 nan 8.310 nan 0.000 0.526 302 M N 2.194 121.631 119.600 -0.272 0.000 2.135 302 M HA 0.243 4.712 4.480 -0.018 0.000 0.345 302 M C 1.297 177.536 176.300 -0.101 0.000 1.340 302 M CA -0.152 55.063 55.300 -0.142 0.000 1.162 302 M CB 1.024 33.567 32.600 -0.095 0.000 1.570 302 M HN 0.363 nan 8.290 nan 0.000 0.454 303 E N 2.834 122.994 120.200 -0.066 0.000 2.106 303 E HA -0.176 4.163 4.350 -0.018 0.000 0.192 303 E C 0.422 177.003 176.600 -0.032 0.000 0.984 303 E CA 0.807 57.189 56.400 -0.030 0.000 0.806 303 E CB 0.301 30.001 29.700 -0.001 0.000 0.750 303 E HN 0.640 nan 8.360 nan 0.000 0.458 304 D N 0.944 121.322 120.400 -0.037 0.000 2.346 304 D HA -0.061 4.568 4.640 -0.018 0.000 0.260 304 D C 0.660 176.926 176.300 -0.057 0.000 1.252 304 D CA 0.146 54.123 54.000 -0.038 0.000 0.895 304 D CB 0.909 41.690 40.800 -0.032 0.000 1.097 304 D HN 0.128 nan 8.370 nan 0.000 0.489 305 K N 3.248 123.612 120.400 -0.060 0.000 2.057 305 K HA -0.188 4.121 4.320 -0.018 0.000 0.207 305 K C 1.720 178.252 176.600 -0.114 0.000 1.049 305 K CA 1.188 57.421 56.287 -0.089 0.000 0.931 305 K CB 0.035 32.486 32.500 -0.082 0.000 0.714 305 K HN 0.505 nan 8.250 nan 0.000 0.440 306 A N 1.227 123.996 122.820 -0.085 0.000 1.902 306 A HA -0.242 4.067 4.320 -0.018 0.000 0.217 306 A C 2.091 179.625 177.584 -0.084 0.000 1.181 306 A CA 1.720 53.706 52.037 -0.085 0.000 0.623 306 A CB -0.627 18.341 19.000 -0.054 0.000 0.818 306 A HN 0.557 nan 8.150 nan 0.000 0.443 307 Q N -0.692 119.069 119.800 -0.066 0.000 2.084 307 Q HA -0.270 4.059 4.340 -0.018 0.000 0.202 307 Q C 2.297 178.255 176.000 -0.071 0.000 0.978 307 Q CA 1.843 57.614 55.803 -0.053 0.000 0.844 307 Q CB -0.240 28.474 28.738 -0.040 0.000 0.898 307 Q HN 0.801 nan 8.270 nan 0.000 0.426 308 Q N -0.382 119.362 119.800 -0.094 0.000 2.096 308 Q HA -0.207 4.122 4.340 -0.018 0.000 0.204 308 Q C 2.051 177.925 176.000 -0.210 0.000 0.982 308 Q CA 1.315 57.047 55.803 -0.118 0.000 0.850 308 Q CB 0.083 28.748 28.738 -0.122 0.000 0.901 308 Q HN 0.291 nan 8.270 nan 0.000 0.422 309 R N -0.138 120.208 120.500 -0.257 0.000 2.092 309 R HA -0.046 4.283 4.340 -0.018 0.000 0.231 309 R C 2.155 178.349 176.300 -0.178 0.000 1.119 309 R CA 1.131 57.016 56.100 -0.359 0.000 0.970 309 R CB -0.955 29.058 30.300 -0.479 0.000 0.864 309 R HN 0.371 nan 8.270 nan 0.000 0.440 310 A N 0.790 123.543 122.820 -0.111 0.000 1.933 310 A HA -0.096 4.213 4.320 -0.018 0.000 0.218 310 A C 2.467 180.035 177.584 -0.027 0.000 1.175 310 A CA 1.464 53.472 52.037 -0.047 0.000 0.628 310 A CB -0.488 18.491 19.000 -0.036 0.000 0.814 310 A HN 0.096 nan 8.150 nan 0.000 0.444 311 V N 0.061 119.955 119.914 -0.033 0.000 2.358 311 V HA -0.238 3.871 4.120 -0.018 0.000 0.246 311 V C 2.383 178.474 176.094 -0.006 0.000 1.047 311 V CA 1.867 64.189 62.300 0.036 0.000 1.035 311 V CB -0.635 31.247 31.823 0.098 0.000 0.658 311 V HN 0.572 nan 8.190 nan 0.000 0.452 312 I N 0.176 120.596 120.570 -0.250 0.000 2.286 312 I HA -0.244 3.915 4.170 -0.018 0.000 0.248 312 I C 2.259 178.387 176.117 0.018 0.000 1.115 312 I CA 1.545 62.592 61.300 -0.421 0.000 1.392 312 I CB -0.424 37.209 38.000 -0.611 0.000 1.065 312 I HN 0.328 nan 8.210 nan 0.000 0.418 313 D N 0.372 120.796 120.400 0.041 0.000 2.097 313 D HA -0.139 4.490 4.640 -0.018 0.000 0.195 313 D C 2.371 178.698 176.300 0.045 0.000 0.989 313 D CA 1.121 55.167 54.000 0.078 0.000 0.827 313 D CB -0.395 40.446 40.800 0.067 0.000 0.966 313 D HN 0.106 nan 8.370 nan 0.000 0.456 314 V N 0.656 120.595 119.914 0.041 0.000 2.332 314 V HA -0.217 3.892 4.120 -0.018 0.000 0.248 314 V C 2.619 178.756 176.094 0.073 0.000 1.055 314 V CA 1.086 63.406 62.300 0.033 0.000 1.038 314 V CB -0.364 31.487 31.823 0.046 0.000 0.651 314 V HN 0.059 nan 8.190 nan 0.000 0.450 315 V N 0.450 120.449 119.914 0.142 0.000 2.295 315 V HA -0.289 3.820 4.120 -0.018 0.000 0.246 315 V C 2.310 178.398 176.094 -0.010 0.000 1.049 315 V CA 2.515 64.904 62.300 0.148 0.000 1.024 315 V CB -1.009 31.025 31.823 0.351 0.000 0.648 315 V HN 0.675 nan 8.190 nan 0.000 0.447 316 N N 0.627 119.335 118.700 0.013 0.000 2.104 316 N HA -0.176 4.553 4.740 -0.018 0.000 0.190 316 N C 1.727 177.109 175.510 -0.213 0.000 1.024 316 N CA 1.782 54.677 53.050 -0.258 0.000 0.853 316 N CB -0.365 38.034 38.487 -0.147 0.000 1.008 316 N HN 0.418 nan 8.380 nan 0.000 0.424 317 A N 0.178 122.932 122.820 -0.109 0.000 1.940 317 A HA -0.134 4.175 4.320 -0.018 0.000 0.219 317 A C 1.863 179.383 177.584 -0.105 0.000 1.176 317 A CA 1.717 53.696 52.037 -0.096 0.000 0.631 317 A CB -0.876 18.085 19.000 -0.064 0.000 0.814 317 A HN 0.602 nan 8.150 nan 0.000 0.446 318 N N -0.735 117.904 118.700 -0.101 0.000 2.550 318 N HA 0.087 4.816 4.740 -0.018 0.000 0.186 318 N C 1.277 176.683 175.510 -0.174 0.000 1.110 318 N CA 0.589 53.582 53.050 -0.095 0.000 0.912 318 N CB -0.080 38.398 38.487 -0.014 0.000 0.968 318 N HN 0.537 nan 8.380 nan 0.000 0.448 319 I N -0.325 120.085 120.570 -0.267 0.000 2.628 319 I HA -0.008 4.151 4.170 -0.018 0.000 0.255 319 I C 0.833 176.858 176.117 -0.153 0.000 1.119 319 I CA 0.288 61.393 61.300 -0.326 0.000 1.448 319 I CB 0.277 37.998 38.000 -0.466 0.000 1.133 319 I HN -0.102 nan 8.210 nan 0.000 0.438 320 V N 0.000 119.819 119.914 -0.158 0.000 2.409 320 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 320 V CA 0.000 62.234 62.300 -0.109 0.000 1.235 320 V CB 0.000 31.745 31.823 -0.129 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556