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 2bsy_1_A DATA FIRST_RESID 4 DATA SEQUENCE cPHIRYAFQN DKLLLQQASV GRLTLVNKTT ILLRPMKTTT VDLGLYARPP DATA SEQUENCE EGHGLMLWGS TSRPVTSHVG IIDPGYTGEL RLILQNQRRY NSTLRPSELK DATA SEQUENCE IHLAAFRYAT PQMXXXXGPI NHPQYPGDVG LDVSLPKDLA LFPHQTVSVT DATA SEQUENCE LTVPPPSIPH HRPTIFGRSG LAMQGILVKP CRWRRGGVDV SLTNFSDQTV DATA SEQUENCE FLNKYRRFCQ LVYLHKHHLT SFYSPHSDAG VLGPRSLFRW AScTFEEVPS DATA SEQUENCE LAM 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.064 174.090 -0.043 0.000 1.270 4 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 4 c CB 0.000 42.476 42.510 -0.057 0.000 2.134 5 P HA 0.383 nan 4.420 nan 0.000 0.297 5 P C -0.561 176.714 177.300 -0.041 0.000 1.307 5 P CA -0.130 62.915 63.100 -0.093 0.000 0.773 5 P CB 0.465 32.088 31.700 -0.128 0.000 1.265 6 H N -0.901 118.121 119.070 -0.080 0.000 2.790 6 H HA 0.196 4.777 4.556 0.042 0.000 0.358 6 H C 0.151 175.390 175.328 -0.148 0.000 1.103 6 H CA -0.438 55.555 56.048 -0.092 0.000 1.426 6 H CB 0.169 29.915 29.762 -0.025 0.000 1.424 6 H HN 0.180 nan 8.280 nan 0.000 0.599 7 I N 3.592 124.083 120.570 -0.132 0.000 2.312 7 I HA 0.154 4.349 4.170 0.041 0.000 0.291 7 I C 0.231 176.356 176.117 0.013 0.000 1.031 7 I CA -0.161 61.005 61.300 -0.224 0.000 1.293 7 I CB 0.594 38.134 38.000 -0.766 0.000 1.403 7 I HN 0.404 nan 8.210 nan 0.000 0.484 8 R N 6.257 126.827 120.500 0.118 0.000 2.357 8 R HA 0.493 4.858 4.340 0.041 0.000 0.296 8 R C -1.043 175.445 176.300 0.313 0.000 1.052 8 R CA -0.306 55.907 56.100 0.188 0.000 0.988 8 R CB 1.000 31.368 30.300 0.113 0.000 1.025 8 R HN 0.590 nan 8.270 nan 0.000 0.469 9 Y N -0.905 119.503 120.300 0.180 0.000 2.625 9 Y HA 0.800 5.376 4.550 0.044 0.000 0.338 9 Y C -1.689 174.325 175.900 0.190 0.000 1.123 9 Y CA -1.384 56.851 58.100 0.225 0.000 1.046 9 Y CB 1.459 40.108 38.460 0.315 0.000 1.299 9 Y HN 0.607 nan 8.280 nan 0.000 0.464 10 A N 2.548 125.473 122.820 0.174 0.000 2.435 10 A HA 0.825 5.170 4.320 0.041 0.000 0.304 10 A C -2.364 175.477 177.584 0.428 0.000 1.064 10 A CA -0.641 51.440 52.037 0.074 0.000 0.727 10 A CB 1.536 20.552 19.000 0.027 0.000 1.284 10 A HN 1.032 nan 8.150 nan 0.000 0.415 11 F N 1.540 121.594 119.950 0.172 0.000 2.607 11 F HA 0.640 5.194 4.527 0.045 0.000 0.322 11 F C -1.024 174.846 175.800 0.116 0.000 1.176 11 F CA -0.285 57.838 58.000 0.206 0.000 0.977 11 F CB 1.962 41.111 39.000 0.248 0.000 1.242 11 F HN 0.537 nan 8.300 nan 0.000 0.465 12 Q N 5.651 125.048 119.800 -0.670 0.000 2.334 12 Q HA 0.332 4.697 4.340 0.041 0.000 0.249 12 Q C -2.190 173.437 176.000 -0.622 0.000 0.909 12 Q CA -0.246 55.136 55.803 -0.702 0.000 0.823 12 Q CB 1.819 30.393 28.738 -0.273 0.000 1.353 12 Q HN 0.834 nan 8.270 nan 0.000 0.433 13 N N 2.735 121.003 118.700 -0.720 0.000 2.905 13 N HA 0.053 4.818 4.740 0.041 0.000 0.255 13 N C -0.662 174.759 175.510 -0.148 0.000 1.199 13 N CA -0.192 52.687 53.050 -0.285 0.000 0.911 13 N CB 0.988 39.425 38.487 -0.083 0.000 1.550 13 N HN 0.548 nan 8.380 nan 0.000 0.599 14 D N 1.779 122.126 120.400 -0.088 0.000 2.378 14 D HA -0.017 4.648 4.640 0.041 0.000 0.227 14 D C 0.631 176.935 176.300 0.005 0.000 1.012 14 D CA 0.909 54.888 54.000 -0.036 0.000 0.905 14 D CB 0.326 41.104 40.800 -0.036 0.000 0.895 14 D HN 0.479 nan 8.370 nan 0.000 0.532 15 K N -0.233 120.177 120.400 0.016 0.000 2.404 15 K HA 0.221 4.565 4.320 0.041 0.000 0.194 15 K C 0.141 176.771 176.600 0.051 0.000 1.023 15 K CA 0.145 56.448 56.287 0.026 0.000 1.094 15 K CB 0.662 33.172 32.500 0.017 0.000 0.841 15 K HN 0.222 nan 8.250 nan 0.000 0.523 16 L N 1.268 122.559 121.223 0.112 0.000 2.370 16 L HA 0.430 4.794 4.340 0.041 0.000 0.266 16 L C -1.003 175.990 176.870 0.205 0.000 1.002 16 L CA -1.281 53.645 54.840 0.143 0.000 0.818 16 L CB 1.784 43.963 42.059 0.199 0.000 1.325 16 L HN -0.125 nan 8.230 nan 0.000 0.418 17 L N 2.807 124.074 121.223 0.074 0.000 2.295 17 L HA 0.473 4.838 4.340 0.041 0.000 0.285 17 L C -0.635 176.187 176.870 -0.080 0.000 1.035 17 L CA -0.403 54.468 54.840 0.053 0.000 0.806 17 L CB 1.587 43.646 42.059 0.000 0.000 1.214 17 L HN 0.488 nan 8.230 nan 0.000 0.426 18 L N 4.455 125.635 121.223 -0.073 0.000 2.485 18 L HA 0.174 4.538 4.340 0.041 0.000 0.279 18 L C 1.266 178.045 176.870 -0.151 0.000 1.124 18 L CA 0.823 55.516 54.840 -0.245 0.000 0.888 18 L CB 0.371 42.328 42.059 -0.169 0.000 1.217 18 L HN 0.965 nan 8.230 nan 0.000 0.464 19 Q N 3.876 123.564 119.800 -0.187 0.000 2.016 19 Q HA -0.064 4.301 4.340 0.041 0.000 0.200 19 Q C -0.211 175.716 176.000 -0.122 0.000 0.978 19 Q CA 1.692 57.417 55.803 -0.131 0.000 0.833 19 Q CB 0.261 28.919 28.738 -0.133 0.000 0.895 19 Q HN 0.820 nan 8.270 nan 0.000 0.427 20 Q N -2.174 117.520 119.800 -0.176 0.000 2.647 20 Q HA 0.594 4.958 4.340 0.041 0.000 0.283 20 Q C -2.040 173.813 176.000 -0.246 0.000 0.943 20 Q CA -0.544 55.167 55.803 -0.153 0.000 0.813 20 Q CB 1.214 29.894 28.738 -0.097 0.000 1.477 20 Q HN 0.109 nan 8.270 nan 0.000 0.393 21 A N 1.484 124.177 122.820 -0.211 0.000 2.646 21 A HA 0.706 5.051 4.320 0.041 0.000 0.312 21 A C -1.177 176.366 177.584 -0.068 0.000 1.245 21 A CA -0.382 51.483 52.037 -0.286 0.000 0.755 21 A CB 1.032 19.790 19.000 -0.402 0.000 1.132 21 A HN 0.527 nan 8.150 nan 0.000 0.458 22 S N 0.367 116.053 115.700 -0.023 0.000 2.541 22 S HA 0.521 5.016 4.470 0.041 0.000 0.280 22 S C 0.536 175.230 174.600 0.157 0.000 1.112 22 S CA -0.035 58.204 58.200 0.065 0.000 0.925 22 S CB 1.760 64.978 63.200 0.031 0.000 1.067 22 S HN 2.008 nan 8.310 nan 0.000 0.479 23 V N -0.290 119.747 119.914 0.205 0.000 4.614 23 V HA -0.175 3.970 4.120 0.041 0.000 0.246 23 V C 0.901 177.291 176.094 0.493 0.000 0.564 23 V CA 1.620 64.111 62.300 0.319 0.000 0.790 23 V CB -2.472 29.537 31.823 0.310 0.000 0.747 23 V HN 2.391 nan 8.190 nan 0.000 1.119 24 G N -0.723 108.309 108.800 0.386 0.000 2.157 24 G HA2 -0.306 3.679 3.960 0.041 0.000 0.248 24 G HA3 -0.306 3.679 3.960 0.041 0.000 0.248 24 G C 0.172 175.241 174.900 0.281 0.000 0.979 24 G CA 0.778 46.119 45.100 0.402 0.000 0.650 24 G HN 1.622 nan 8.290 nan 0.000 0.529 25 R N -0.302 120.240 120.500 0.071 0.000 2.513 25 R HA 0.714 5.079 4.340 0.041 0.000 0.301 25 R C -0.712 175.365 176.300 -0.373 0.000 0.968 25 R CA -0.944 54.951 56.100 -0.341 0.000 0.872 25 R CB 1.059 30.797 30.300 -0.937 0.000 1.177 25 R HN 0.270 nan 8.270 nan 0.000 0.444 26 L N 3.454 124.277 121.223 -0.667 0.000 2.289 26 L HA 0.536 4.901 4.340 0.041 0.000 0.285 26 L C -1.145 175.381 176.870 -0.574 0.000 1.049 26 L CA -0.084 54.230 54.840 -0.877 0.000 0.804 26 L CB 1.944 43.102 42.059 -1.502 0.000 1.195 26 L HN 0.678 nan 8.230 nan 0.000 0.428 27 T N 5.922 120.194 114.554 -0.470 0.000 2.841 27 T HA 0.536 4.911 4.350 0.041 0.000 0.285 27 T C -0.494 173.948 174.700 -0.431 0.000 0.991 27 T CA -0.410 61.452 62.100 -0.397 0.000 0.966 27 T CB 1.275 70.019 68.868 -0.207 0.000 0.962 27 T HN 0.388 nan 8.240 nan 0.000 0.438 28 L N 2.946 123.888 121.223 -0.469 0.000 2.330 28 L HA 0.906 5.270 4.340 0.041 0.000 0.271 28 L C -0.322 176.361 176.870 -0.312 0.000 1.013 28 L CA -1.342 53.253 54.840 -0.407 0.000 0.816 28 L CB 1.735 43.531 42.059 -0.438 0.000 1.287 28 L HN 0.389 nan 8.230 nan 0.000 0.435 29 V N -1.307 118.481 119.914 -0.210 0.000 2.962 29 V HA 0.472 4.616 4.120 0.041 0.000 0.313 29 V C -0.624 175.415 176.094 -0.092 0.000 1.099 29 V CA -1.047 61.162 62.300 -0.152 0.000 0.971 29 V CB 1.720 33.474 31.823 -0.116 0.000 1.028 29 V HN 0.855 nan 8.190 nan 0.000 0.430 30 N N 1.806 120.461 118.700 -0.076 0.000 2.497 30 N HA 0.205 4.970 4.740 0.041 0.000 0.271 30 N C 0.079 175.575 175.510 -0.024 0.000 1.142 30 N CA -0.356 52.670 53.050 -0.040 0.000 0.965 30 N CB 1.784 40.248 38.487 -0.038 0.000 1.077 30 N HN 0.814 nan 8.380 nan 0.000 0.462 31 K N 0.119 120.515 120.400 -0.007 0.000 2.361 31 K HA 0.015 4.360 4.320 0.041 0.000 0.196 31 K C 0.460 177.059 176.600 -0.002 0.000 1.039 31 K CA 0.620 56.906 56.287 -0.002 0.000 1.001 31 K CB 0.211 32.717 32.500 0.010 0.000 0.795 31 K HN 0.841 nan 8.250 nan 0.000 0.495 32 T N -2.099 112.453 114.554 -0.003 0.000 2.930 32 T HA 0.268 4.642 4.350 0.041 0.000 0.290 32 T C 0.013 174.710 174.700 -0.005 0.000 1.052 32 T CA -0.844 61.254 62.100 -0.002 0.000 1.017 32 T CB 1.928 70.797 68.868 0.000 0.000 1.137 32 T HN -0.250 nan 8.240 nan 0.000 0.511 33 T N 1.984 116.536 114.554 -0.003 0.000 2.870 33 T HA 0.407 4.782 4.350 0.041 0.000 0.300 33 T C -0.011 174.688 174.700 -0.002 0.000 0.989 33 T CA -0.112 61.986 62.100 -0.002 0.000 1.139 33 T CB -0.287 68.581 68.868 0.000 0.000 0.920 33 T HN 0.470 nan 8.240 nan 0.000 0.537 34 I N 4.004 124.572 120.570 -0.004 0.000 2.362 34 I HA 0.313 4.508 4.170 0.041 0.000 0.289 34 I C -0.475 175.643 176.117 0.002 0.000 0.994 34 I CA -0.917 60.381 61.300 -0.003 0.000 1.158 34 I CB 1.476 39.470 38.000 -0.010 0.000 1.315 34 I HN 0.331 nan 8.210 nan 0.000 0.451 35 L N 8.368 129.594 121.223 0.006 0.000 2.276 35 L HA 0.477 4.842 4.340 0.041 0.000 0.286 35 L C -1.010 175.869 176.870 0.014 0.000 1.061 35 L CA -0.087 54.760 54.840 0.013 0.000 0.807 35 L CB 0.969 43.037 42.059 0.015 0.000 1.177 35 L HN 0.396 nan 8.230 nan 0.000 0.429 36 L N 5.902 127.137 121.223 0.021 0.000 2.294 36 L HA 0.528 4.892 4.340 0.041 0.000 0.283 36 L C 0.277 177.172 176.870 0.042 0.000 1.015 36 L CA -0.226 54.628 54.840 0.024 0.000 0.831 36 L CB 1.140 43.210 42.059 0.018 0.000 1.217 36 L HN 0.543 nan 8.230 nan 0.000 0.420 37 R N 4.052 124.576 120.500 0.041 0.000 2.594 37 R HA 0.290 4.654 4.340 0.041 0.000 0.272 37 R C -2.185 174.155 176.300 0.067 0.000 1.074 37 R CA -1.485 54.646 56.100 0.052 0.000 1.105 37 R CB 0.148 30.472 30.300 0.041 0.000 1.008 37 R HN 0.337 nan 8.270 nan 0.000 0.472 38 P HA 0.011 nan 4.420 nan 0.000 0.274 38 P C -0.170 177.178 177.300 0.079 0.000 1.231 38 P CA -0.083 63.070 63.100 0.089 0.000 0.790 38 P CB 0.751 32.485 31.700 0.057 0.000 0.951 39 M N -2.521 117.160 119.600 0.134 0.000 2.908 39 M HA -0.195 4.310 4.480 0.041 0.000 0.191 39 M C -0.429 175.931 176.300 0.100 0.000 0.619 39 M CA 1.305 56.674 55.300 0.116 0.000 0.709 39 M CB -2.884 29.722 32.600 0.010 0.000 2.554 39 M HN 0.496 nan 8.290 nan 0.000 0.356 40 K N -0.463 119.993 120.400 0.092 0.000 2.435 40 K HA 0.658 5.003 4.320 0.041 0.000 0.251 40 K C -0.067 176.560 176.600 0.045 0.000 0.954 40 K CA -0.621 55.701 56.287 0.059 0.000 0.820 40 K CB 1.996 34.521 32.500 0.041 0.000 1.292 40 K HN -0.018 nan 8.250 nan 0.000 0.436 41 T N 1.457 116.027 114.554 0.026 0.000 2.869 41 T HA 0.200 4.575 4.350 0.041 0.000 0.295 41 T C -0.296 174.402 174.700 -0.004 0.000 0.987 41 T CA -0.055 62.045 62.100 -0.000 0.000 1.109 41 T CB 0.786 69.650 68.868 -0.006 0.000 0.932 41 T HN 0.364 nan 8.240 nan 0.000 0.518 42 T N 2.855 117.398 114.554 -0.018 0.000 2.770 42 T HA 0.522 4.897 4.350 0.041 0.000 0.283 42 T C 0.282 174.971 174.700 -0.018 0.000 0.988 42 T CA -0.725 61.367 62.100 -0.014 0.000 0.957 42 T CB 1.061 69.920 68.868 -0.014 0.000 0.930 42 T HN 0.734 nan 8.240 nan 0.000 0.443 43 T N 0.882 115.430 114.554 -0.011 0.000 2.824 43 T HA 0.644 5.018 4.350 0.041 0.000 0.280 43 T C -0.471 174.225 174.700 -0.007 0.000 0.995 43 T CA -0.656 61.438 62.100 -0.009 0.000 1.009 43 T CB 0.808 69.672 68.868 -0.005 0.000 0.955 43 T HN 0.255 nan 8.240 nan 0.000 0.452 44 V N 4.451 124.359 119.914 -0.010 0.000 2.347 44 V HA 0.335 4.480 4.120 0.041 0.000 0.280 44 V C -0.204 175.888 176.094 -0.005 0.000 1.021 44 V CA -0.958 61.336 62.300 -0.009 0.000 0.847 44 V CB 1.231 33.043 31.823 -0.019 0.000 0.990 44 V HN 0.917 nan 8.190 nan 0.000 0.444 45 D N 5.149 125.550 120.400 0.003 0.000 2.336 45 D HA 0.222 4.887 4.640 0.041 0.000 0.249 45 D C 0.939 177.247 176.300 0.013 0.000 1.213 45 D CA -0.032 53.970 54.000 0.004 0.000 0.870 45 D CB 2.076 42.883 40.800 0.010 0.000 1.076 45 D HN 0.389 nan 8.370 nan 0.000 0.483 46 L N 1.304 122.531 121.223 0.006 0.000 2.341 46 L HA 0.073 4.437 4.340 0.041 0.000 0.214 46 L C 1.728 178.675 176.870 0.128 0.000 1.115 46 L CA 0.372 55.245 54.840 0.054 0.000 0.820 46 L CB -0.161 41.908 42.059 0.017 0.000 0.944 46 L HN 0.632 nan 8.230 nan 0.000 0.452 47 G N 1.217 110.043 108.800 0.044 0.000 2.179 47 G HA2 -0.291 3.694 3.960 0.041 0.000 0.257 47 G HA3 -0.291 3.694 3.960 0.041 0.000 0.257 47 G C -0.337 174.688 174.900 0.209 0.000 1.010 47 G CA 0.333 45.490 45.100 0.095 0.000 0.736 47 G HN 0.182 nan 8.290 nan 0.000 0.513 48 L N 0.111 121.363 121.223 0.049 0.000 2.341 48 L HA 0.881 5.245 4.340 0.041 0.000 0.278 48 L C -0.953 175.813 176.870 -0.173 0.000 1.005 48 L CA -1.940 52.997 54.840 0.161 0.000 0.818 48 L CB 1.257 43.395 42.059 0.131 0.000 1.259 48 L HN 0.116 nan 8.230 nan 0.000 0.418 49 Y N 3.660 124.093 120.300 0.222 0.000 2.442 49 Y HA 0.861 5.435 4.550 0.040 0.000 0.344 49 Y C -0.037 176.002 175.900 0.233 0.000 0.976 49 Y CA -0.540 57.669 58.100 0.182 0.000 1.040 49 Y CB 2.225 40.750 38.460 0.108 0.000 1.228 49 Y HN 0.790 nan 8.280 nan 0.000 0.451 50 A N 2.970 125.989 122.820 0.332 0.000 2.594 50 A HA 0.902 5.246 4.320 0.041 0.000 0.295 50 A C -1.448 176.267 177.584 0.219 0.000 1.071 50 A CA -1.116 51.103 52.037 0.304 0.000 0.685 50 A CB 1.788 20.977 19.000 0.315 0.000 1.285 50 A HN 0.741 nan 8.150 nan 0.000 0.405 51 R N 1.741 122.344 120.500 0.170 0.000 2.502 51 R HA 0.509 4.874 4.340 0.041 0.000 0.300 51 R C -3.016 173.320 176.300 0.060 0.000 0.984 51 R CA -1.628 54.539 56.100 0.112 0.000 0.882 51 R CB 2.671 33.029 30.300 0.096 0.000 1.180 51 R HN 0.562 nan 8.270 nan 0.000 0.444 52 P HA 0.255 nan 4.420 nan 0.000 0.279 52 P C -2.481 174.816 177.300 -0.005 0.000 1.252 52 P CA -1.591 61.500 63.100 -0.014 0.000 0.811 52 P CB 0.450 32.154 31.700 0.006 0.000 1.035 53 P HA 0.163 nan 4.420 nan 0.000 0.274 53 P C -0.096 177.257 177.300 0.088 0.000 1.256 53 P CA -0.181 62.898 63.100 -0.035 0.000 0.795 53 P CB 0.290 31.906 31.700 -0.140 0.000 1.038 54 E N 0.097 120.355 120.200 0.095 0.000 2.568 54 E HA 0.170 4.545 4.350 0.041 0.000 0.262 54 E C 1.312 178.047 176.600 0.224 0.000 0.961 54 E CA 1.901 58.374 56.400 0.121 0.000 0.945 54 E CB -0.902 28.838 29.700 0.067 0.000 0.924 54 E HN 0.779 nan 8.360 nan 0.000 0.467 55 G N 3.296 112.162 108.800 0.110 0.000 2.179 55 G HA2 -0.276 3.709 3.960 0.041 0.000 0.260 55 G HA3 -0.276 3.709 3.960 0.041 0.000 0.260 55 G C -0.240 174.568 174.900 -0.152 0.000 0.977 55 G CA 0.507 45.565 45.100 -0.070 0.000 0.641 55 G HN 0.695 nan 8.290 nan 0.000 0.533 56 H N -0.297 118.813 119.070 0.066 0.000 2.622 56 H HA 0.657 5.238 4.556 0.041 0.000 0.363 56 H C 0.764 176.111 175.328 0.031 0.000 1.151 56 H CA 0.311 56.391 56.048 0.054 0.000 1.184 56 H CB 1.689 31.430 29.762 -0.034 0.000 1.643 56 H HN 0.455 nan 8.280 nan 0.000 0.531 57 G N 0.646 109.262 108.800 -0.307 0.000 2.705 57 G HA2 0.602 4.587 3.960 0.041 0.000 0.299 57 G HA3 0.602 4.587 3.960 0.041 0.000 0.299 57 G C -1.081 173.429 174.900 -0.650 0.000 1.315 57 G CA -0.822 43.915 45.100 -0.606 0.000 1.045 57 G HN 0.445 nan 8.290 nan 0.000 0.517 58 L N -0.212 120.835 121.223 -0.293 0.000 2.354 58 L HA 0.594 4.959 4.340 0.041 0.000 0.269 58 L C -0.238 176.779 176.870 0.244 0.000 1.005 58 L CA -0.639 54.211 54.840 0.016 0.000 0.819 58 L CB 2.375 44.481 42.059 0.077 0.000 1.311 58 L HN 0.411 nan 8.230 nan 0.000 0.423 59 M N 3.364 123.200 119.600 0.393 0.000 2.311 59 M HA 0.528 5.033 4.480 0.041 0.000 0.325 59 M C -1.782 174.755 176.300 0.395 0.000 1.061 59 M CA -0.774 54.693 55.300 0.278 0.000 0.957 59 M CB 1.958 34.581 32.600 0.039 0.000 1.646 59 M HN 0.459 nan 8.290 nan 0.000 0.434 60 L N 7.060 128.447 121.223 0.274 0.000 2.349 60 L HA 0.802 5.167 4.340 0.041 0.000 0.278 60 L C -1.851 175.219 176.870 0.332 0.000 0.996 60 L CA 0.083 55.064 54.840 0.236 0.000 0.825 60 L CB 1.249 43.346 42.059 0.064 0.000 1.243 60 L HN 0.846 nan 8.230 nan 0.000 0.412 61 W N 3.640 124.923 121.300 -0.028 0.000 3.118 61 W HA 0.881 5.562 4.660 0.034 0.000 0.328 61 W C -0.781 175.731 176.519 -0.011 0.000 1.239 61 W CA -1.007 56.327 57.345 -0.019 0.000 1.176 61 W CB 0.955 30.423 29.460 0.013 0.000 1.433 61 W HN 0.805 nan 8.180 nan 0.000 0.562 62 G N 0.828 109.690 108.800 0.103 0.000 2.432 62 G HA2 0.646 4.631 3.960 0.041 0.000 0.331 62 G HA3 0.646 4.631 3.960 0.041 0.000 0.331 62 G C -1.454 173.491 174.900 0.074 0.000 1.170 62 G CA -1.129 43.937 45.100 -0.057 0.000 0.943 62 G HN 0.619 nan 8.290 nan 0.000 0.483 63 S N -0.460 115.232 115.700 -0.013 0.000 2.571 63 S HA 0.791 5.286 4.470 0.041 0.000 0.284 63 S C -0.557 174.057 174.600 0.024 0.000 1.128 63 S CA -0.736 57.520 58.200 0.092 0.000 0.970 63 S CB 2.020 65.341 63.200 0.202 0.000 1.039 63 S HN 0.864 nan 8.310 nan 0.000 0.485 64 T N 0.123 114.705 114.554 0.047 0.000 2.885 64 T HA 0.453 4.827 4.350 0.041 0.000 0.322 64 T C 0.428 175.154 174.700 0.042 0.000 1.387 64 T CA -0.214 61.902 62.100 0.026 0.000 1.041 64 T CB 1.249 70.119 68.868 0.004 0.000 1.287 64 T HN 0.593 nan 8.240 nan 0.000 0.491 65 S N 1.932 117.653 115.700 0.035 0.000 2.575 65 S HA 0.284 4.779 4.470 0.041 0.000 0.215 65 S C 0.797 175.417 174.600 0.033 0.000 0.966 65 S CA -0.498 57.725 58.200 0.038 0.000 0.911 65 S CB -0.023 63.198 63.200 0.035 0.000 0.780 65 S HN 0.540 nan 8.310 nan 0.000 0.514 66 R N 2.565 123.081 120.500 0.027 0.000 2.649 66 R HA 0.331 4.696 4.340 0.041 0.000 0.270 66 R C -2.595 173.725 176.300 0.033 0.000 1.105 66 R CA -2.420 53.697 56.100 0.028 0.000 1.193 66 R CB -1.059 29.254 30.300 0.020 0.000 1.120 66 R HN 0.104 nan 8.270 nan 0.000 0.561 67 P HA 0.131 nan 4.420 nan 0.000 0.220 67 P C -0.789 176.534 177.300 0.039 0.000 1.806 67 P CA 0.093 63.222 63.100 0.048 0.000 0.976 67 P CB 0.204 31.941 31.700 0.061 0.000 1.952 68 V N 0.920 120.843 119.914 0.017 0.000 2.709 68 V HA 0.392 4.536 4.120 0.041 0.000 0.308 68 V C 0.116 176.183 176.094 -0.045 0.000 1.062 68 V CA -0.275 62.009 62.300 -0.025 0.000 0.901 68 V CB 2.568 34.377 31.823 -0.024 0.000 1.003 68 V HN 0.110 nan 8.190 nan 0.000 0.425 69 T N 2.899 117.371 114.554 -0.137 0.000 2.797 69 T HA 0.527 4.902 4.350 0.041 0.000 0.279 69 T C -0.160 174.449 174.700 -0.151 0.000 0.991 69 T CA -0.399 61.622 62.100 -0.132 0.000 0.979 69 T CB 1.546 70.307 68.868 -0.179 0.000 0.943 69 T HN 0.808 nan 8.240 nan 0.000 0.444 70 S N 2.162 117.833 115.700 -0.047 0.000 2.509 70 S HA 0.350 4.844 4.470 0.041 0.000 0.297 70 S C -0.245 174.380 174.600 0.042 0.000 1.118 70 S CA -0.832 57.361 58.200 -0.011 0.000 1.074 70 S CB 0.661 63.870 63.200 0.016 0.000 1.038 70 S HN 0.810 nan 8.310 nan 0.000 0.498 71 H N 2.947 121.997 119.070 -0.033 0.000 2.928 71 H HA 0.206 4.788 4.556 0.042 0.000 0.338 71 H C -0.739 174.622 175.328 0.054 0.000 1.047 71 H CA 0.128 56.179 56.048 0.004 0.000 1.435 71 H CB 0.543 30.299 29.762 -0.010 0.000 1.428 71 H HN 0.477 nan 8.280 nan 0.000 0.590 72 V N 5.272 124.896 119.914 -0.483 0.000 2.385 72 V HA 0.231 4.375 4.120 0.041 0.000 0.269 72 V C 0.944 176.681 176.094 -0.594 0.000 1.043 72 V CA -0.113 62.002 62.300 -0.308 0.000 0.906 72 V CB 1.063 32.838 31.823 -0.080 0.000 0.995 72 V HN 0.878 nan 8.190 nan 0.000 0.467 73 G N 5.635 114.246 108.800 -0.315 0.000 2.332 73 G HA2 0.604 4.589 3.960 0.041 0.000 0.310 73 G HA3 0.604 4.589 3.960 0.041 0.000 0.310 73 G C -0.561 174.234 174.900 -0.175 0.000 1.123 73 G CA -0.529 44.454 45.100 -0.195 0.000 0.873 73 G HN 0.487 nan 8.290 nan 0.000 0.460 74 I N 3.598 124.056 120.570 -0.186 0.000 2.315 74 I HA 0.243 4.438 4.170 0.041 0.000 0.291 74 I C -0.448 175.597 176.117 -0.120 0.000 1.006 74 I CA -0.737 60.450 61.300 -0.188 0.000 1.265 74 I CB 1.427 39.263 38.000 -0.274 0.000 1.387 74 I HN 0.155 nan 8.210 nan 0.000 0.475 75 I N 5.634 126.153 120.570 -0.085 0.000 2.339 75 I HA 0.274 4.469 4.170 0.041 0.000 0.290 75 I C 0.362 176.421 176.117 -0.096 0.000 0.994 75 I CA -0.730 60.497 61.300 -0.121 0.000 1.191 75 I CB 0.871 38.835 38.000 -0.060 0.000 1.343 75 I HN 0.386 nan 8.210 nan 0.000 0.458 76 D N 8.876 129.229 120.400 -0.079 0.000 2.341 76 D HA 0.161 4.826 4.640 0.041 0.000 0.245 76 D C -1.367 174.959 176.300 0.043 0.000 1.106 76 D CA -1.113 52.867 54.000 -0.033 0.000 0.905 76 D CB 1.455 42.270 40.800 0.024 0.000 1.202 76 D HN 0.310 nan 8.370 nan 0.000 0.426 77 P HA -0.079 nan 4.420 nan 0.000 0.220 77 P C 1.154 178.517 177.300 0.104 0.000 1.148 77 P CA 0.785 63.936 63.100 0.084 0.000 0.803 77 P CB 0.244 32.019 31.700 0.125 0.000 0.782 78 G N -1.970 106.893 108.800 0.105 0.000 2.985 78 G HA2 -0.118 3.866 3.960 0.041 0.000 0.209 78 G HA3 -0.118 3.866 3.960 0.041 0.000 0.209 78 G C -0.026 174.927 174.900 0.089 0.000 1.165 78 G CA -0.191 44.957 45.100 0.081 0.000 0.776 78 G HN 0.227 nan 8.290 nan 0.000 0.541 79 Y N 2.633 122.936 120.300 0.005 0.000 2.480 79 Y HA 0.316 4.890 4.550 0.041 0.000 0.341 79 Y C 1.432 177.357 175.900 0.041 0.000 1.031 79 Y CA 0.271 58.376 58.100 0.007 0.000 1.295 79 Y CB 1.102 39.566 38.460 0.008 0.000 1.162 79 Y HN 0.040 nan 8.280 nan 0.000 0.523 80 T N 1.410 115.770 114.554 -0.325 0.000 3.085 80 T HA 0.384 4.759 4.350 0.041 0.000 0.264 80 T C 0.816 175.364 174.700 -0.254 0.000 1.019 80 T CA 0.063 62.052 62.100 -0.185 0.000 0.910 80 T CB -0.202 68.612 68.868 -0.090 0.000 1.059 80 T HN 0.697 nan 8.240 nan 0.000 0.542 81 G N 0.578 108.888 108.800 -0.817 0.000 2.535 81 G HA2 0.451 4.436 3.960 0.041 0.000 0.282 81 G HA3 0.451 4.436 3.960 0.041 0.000 0.282 81 G C -0.712 174.081 174.900 -0.179 0.000 1.350 81 G CA -0.766 44.039 45.100 -0.490 0.000 1.039 81 G HN 0.483 nan 8.290 nan 0.000 0.509 82 E N -1.113 119.013 120.200 -0.123 0.000 2.354 82 E HA 0.259 4.634 4.350 0.041 0.000 0.269 82 E C -0.590 175.984 176.600 -0.043 0.000 1.036 82 E CA -0.607 55.532 56.400 -0.435 0.000 0.876 82 E CB 0.585 30.114 29.700 -0.285 0.000 1.009 82 E HN 0.073 nan 8.360 nan 0.000 0.416 83 L N 4.547 125.696 121.223 -0.124 0.000 2.350 83 L HA 0.335 4.699 4.340 0.041 0.000 0.275 83 L C 0.290 177.139 176.870 -0.035 0.000 1.099 83 L CA 0.274 55.107 54.840 -0.012 0.000 0.808 83 L CB 0.961 43.009 42.059 -0.017 0.000 1.149 83 L HN 0.524 nan 8.230 nan 0.000 0.442 84 R N 2.833 123.324 120.500 -0.014 0.000 2.750 84 R HA 0.785 5.149 4.340 0.041 0.000 0.281 84 R C -1.632 174.666 176.300 -0.003 0.000 0.972 84 R CA -0.949 55.146 56.100 -0.009 0.000 0.912 84 R CB 1.482 31.785 30.300 0.004 0.000 1.187 84 R HN 0.408 nan 8.270 nan 0.000 0.464 85 L N 3.759 124.977 121.223 -0.007 0.000 2.296 85 L HA 0.503 4.867 4.340 0.041 0.000 0.286 85 L C -1.043 175.832 176.870 0.008 0.000 1.023 85 L CA -0.669 54.171 54.840 0.001 0.000 0.812 85 L CB 1.468 43.508 42.059 -0.031 0.000 1.223 85 L HN 0.683 nan 8.230 nan 0.000 0.421 86 I N 6.281 126.873 120.570 0.038 0.000 2.321 86 I HA 0.367 4.561 4.170 0.041 0.000 0.291 86 I C -0.648 175.466 176.117 -0.004 0.000 0.998 86 I CA -0.280 61.028 61.300 0.013 0.000 1.227 86 I CB 0.957 38.959 38.000 0.003 0.000 1.368 86 I HN 0.432 nan 8.210 nan 0.000 0.466 87 L N 6.291 127.487 121.223 -0.046 0.000 2.342 87 L HA 0.597 4.962 4.340 0.041 0.000 0.271 87 L C -0.540 176.242 176.870 -0.147 0.000 1.008 87 L CA -0.878 53.909 54.840 -0.089 0.000 0.818 87 L CB 1.787 43.807 42.059 -0.064 0.000 1.296 87 L HN 0.469 nan 8.230 nan 0.000 0.427 88 Q N 1.564 121.201 119.800 -0.273 0.000 2.397 88 Q HA 0.362 4.727 4.340 0.041 0.000 0.275 88 Q C -1.251 174.574 176.000 -0.291 0.000 1.090 88 Q CA -0.823 54.751 55.803 -0.382 0.000 0.809 88 Q CB 2.722 30.887 28.738 -0.956 0.000 1.362 88 Q HN 0.418 nan 8.270 nan 0.000 0.431 89 N N 1.166 119.812 118.700 -0.090 0.000 2.419 89 N HA 0.075 4.839 4.740 0.041 0.000 0.264 89 N C 0.304 175.908 175.510 0.158 0.000 1.031 89 N CA 0.271 53.345 53.050 0.040 0.000 0.951 89 N CB 0.938 39.479 38.487 0.090 0.000 1.101 89 N HN 0.437 nan 8.380 nan 0.000 0.488 90 Q N 1.699 121.582 119.800 0.139 0.000 2.369 90 Q HA 0.062 4.427 4.340 0.041 0.000 0.206 90 Q C 0.089 176.164 176.000 0.125 0.000 0.963 90 Q CA 0.841 56.748 55.803 0.174 0.000 0.894 90 Q CB 0.362 29.180 28.738 0.134 0.000 0.965 90 Q HN 0.444 nan 8.270 nan 0.000 0.475 91 R N -0.003 120.588 120.500 0.151 0.000 2.607 91 R HA 0.367 4.732 4.340 0.041 0.000 0.261 91 R C 0.586 176.973 176.300 0.145 0.000 1.051 91 R CA -0.564 55.610 56.100 0.124 0.000 1.110 91 R CB 0.689 31.053 30.300 0.107 0.000 1.158 91 R HN -0.005 nan 8.270 nan 0.000 0.543 92 R N 0.420 120.871 120.500 -0.081 0.000 2.388 92 R HA 0.164 4.529 4.340 0.041 0.000 0.247 92 R C -0.322 175.791 176.300 -0.311 0.000 0.931 92 R CA 0.248 56.207 56.100 -0.236 0.000 1.082 92 R CB 0.286 30.357 30.300 -0.381 0.000 1.135 92 R HN 0.479 nan 8.270 nan 0.000 0.525 93 Y N -0.778 119.556 120.300 0.056 0.000 2.633 93 Y HA 0.285 4.860 4.550 0.041 0.000 0.339 93 Y C 0.233 176.159 175.900 0.044 0.000 1.045 93 Y CA -1.691 56.432 58.100 0.038 0.000 1.098 93 Y CB 0.591 39.069 38.460 0.030 0.000 1.296 93 Y HN -0.189 nan 8.280 nan 0.000 0.494 94 N N 0.780 119.609 118.700 0.214 0.000 2.356 94 N HA 0.074 4.838 4.740 0.041 0.000 0.252 94 N C -1.082 174.499 175.510 0.118 0.000 1.241 94 N CA 0.339 53.464 53.050 0.124 0.000 0.861 94 N CB 0.496 39.031 38.487 0.081 0.000 1.075 94 N HN 0.488 nan 8.380 nan 0.000 0.461 95 S N 0.492 116.244 115.700 0.086 0.000 2.502 95 S HA 0.477 4.971 4.470 0.041 0.000 0.304 95 S C -0.113 174.512 174.600 0.042 0.000 1.097 95 S CA -0.707 57.535 58.200 0.069 0.000 1.045 95 S CB 1.738 64.978 63.200 0.067 0.000 1.019 95 S HN 0.376 nan 8.310 nan 0.000 0.481 96 T N 2.982 117.555 114.554 0.033 0.000 2.855 96 T HA 0.524 4.899 4.350 0.041 0.000 0.281 96 T C -0.635 174.072 174.700 0.013 0.000 1.007 96 T CA -0.503 61.609 62.100 0.019 0.000 1.009 96 T CB 0.471 69.348 68.868 0.016 0.000 0.983 96 T HN 0.385 nan 8.240 nan 0.000 0.455 97 L N 4.309 125.534 121.223 0.004 0.000 2.272 97 L HA 0.467 4.832 4.340 0.041 0.000 0.284 97 L C 0.860 177.728 176.870 -0.005 0.000 1.045 97 L CA -0.713 54.125 54.840 -0.003 0.000 0.842 97 L CB 0.597 42.649 42.059 -0.012 0.000 1.224 97 L HN 0.416 nan 8.230 nan 0.000 0.430 98 R N 2.958 123.457 120.500 -0.003 0.000 2.707 98 R HA 0.246 4.611 4.340 0.041 0.000 0.270 98 R C -2.268 174.027 176.300 -0.009 0.000 1.083 98 R CA -1.689 54.408 56.100 -0.004 0.000 1.182 98 R CB -0.111 30.188 30.300 -0.001 0.000 1.084 98 R HN 0.252 nan 8.270 nan 0.000 0.528 99 P HA -0.138 nan 4.420 nan 0.000 0.264 99 P C 0.136 177.426 177.300 -0.017 0.000 1.183 99 P CA 1.036 64.129 63.100 -0.013 0.000 0.763 99 P CB 0.723 32.418 31.700 -0.009 0.000 0.807 100 S N 0.756 116.441 115.700 -0.026 0.000 2.691 100 S HA -0.266 4.229 4.470 0.041 0.000 0.262 100 S C 1.085 175.665 174.600 -0.034 0.000 1.284 100 S CA 1.351 59.531 58.200 -0.033 0.000 1.372 100 S CB -2.532 60.654 63.200 -0.023 0.000 1.693 100 S HN 0.585 nan 8.310 nan 0.000 0.647 101 E N -0.041 120.142 120.200 -0.028 0.000 2.371 101 E HA 0.267 4.641 4.350 0.041 0.000 0.194 101 E C 0.403 176.982 176.600 -0.036 0.000 1.012 101 E CA 0.809 57.195 56.400 -0.022 0.000 0.860 101 E CB 0.103 29.797 29.700 -0.011 0.000 0.811 101 E HN 0.612 nan 8.360 nan 0.000 0.502 102 L N 1.431 122.619 121.223 -0.058 0.000 2.305 102 L HA 0.324 4.689 4.340 0.041 0.000 0.284 102 L C -1.126 175.655 176.870 -0.148 0.000 1.013 102 L CA -0.566 54.221 54.840 -0.088 0.000 0.819 102 L CB 1.202 43.213 42.059 -0.081 0.000 1.227 102 L HN -0.342 nan 8.230 nan 0.000 0.417 103 K N 5.390 125.665 120.400 -0.209 0.000 2.164 103 K HA 0.723 5.067 4.320 0.041 0.000 0.258 103 K C -1.224 175.034 176.600 -0.570 0.000 0.951 103 K CA -0.132 55.922 56.287 -0.389 0.000 0.844 103 K CB 1.832 34.085 32.500 -0.411 0.000 1.099 103 K HN 0.521 nan 8.250 nan 0.000 0.435 104 I N 3.020 123.178 120.570 -0.688 0.000 2.447 104 I HA 0.294 4.489 4.170 0.041 0.000 0.287 104 I C -0.644 174.962 176.117 -0.852 0.000 1.023 104 I CA -0.769 60.144 61.300 -0.645 0.000 1.083 104 I CB 1.321 39.091 38.000 -0.383 0.000 1.245 104 I HN 0.469 nan 8.210 nan 0.000 0.434 105 H N 5.909 124.512 119.070 -0.779 0.000 2.572 105 H HA 0.663 5.244 4.556 0.042 0.000 0.359 105 H C -1.266 173.561 175.328 -0.835 0.000 1.134 105 H CA -0.879 54.531 56.048 -1.064 0.000 1.187 105 H CB 2.922 31.475 29.762 -2.014 0.000 1.597 105 H HN 0.327 nan 8.280 nan 0.000 0.524 106 L N 1.918 122.881 121.223 -0.433 0.000 2.410 106 L HA 0.719 5.084 4.340 0.041 0.000 0.270 106 L C -1.201 175.715 176.870 0.076 0.000 0.983 106 L CA -0.306 54.483 54.840 -0.085 0.000 0.822 106 L CB 1.514 43.532 42.059 -0.068 0.000 1.285 106 L HN 0.841 nan 8.230 nan 0.000 0.409 107 A N 3.254 126.271 122.820 0.328 0.000 2.612 107 A HA 0.958 5.303 4.320 0.041 0.000 0.293 107 A C -1.483 176.363 177.584 0.437 0.000 1.075 107 A CA -0.139 52.092 52.037 0.322 0.000 0.680 107 A CB 1.130 20.177 19.000 0.079 0.000 1.279 107 A HN 1.161 nan 8.150 nan 0.000 0.411 108 A N 0.056 123.081 122.820 0.343 0.000 2.281 108 A HA 0.995 5.340 4.320 0.041 0.000 0.329 108 A C -0.604 177.235 177.584 0.425 0.000 1.122 108 A CA -0.265 51.928 52.037 0.260 0.000 0.850 108 A CB 0.357 19.397 19.000 0.066 0.000 1.207 108 A HN 1.958 nan 8.150 nan 0.000 0.495 109 F N -1.624 118.490 119.950 0.273 0.000 2.641 109 F HA 0.706 5.256 4.527 0.038 0.000 0.308 109 F C -0.454 175.443 175.800 0.161 0.000 1.105 109 F CA -1.102 56.868 58.000 -0.050 0.000 0.964 109 F CB 1.273 40.202 39.000 -0.119 0.000 1.294 109 F HN 0.546 nan 8.300 nan 0.000 0.442 110 R N 2.060 122.752 120.500 0.320 0.000 2.438 110 R HA 0.458 4.823 4.340 0.041 0.000 0.287 110 R C -1.328 175.320 176.300 0.579 0.000 1.077 110 R CA -0.492 55.696 56.100 0.148 0.000 1.034 110 R CB 0.824 31.139 30.300 0.026 0.000 0.993 110 R HN 0.879 nan 8.270 nan 0.000 0.459 111 Y N -1.018 119.480 120.300 0.329 0.000 2.638 111 Y HA 0.838 5.411 4.550 0.040 0.000 0.339 111 Y C -1.216 174.830 175.900 0.243 0.000 1.084 111 Y CA -1.403 56.958 58.100 0.436 0.000 1.068 111 Y CB 1.445 40.167 38.460 0.437 0.000 1.294 111 Y HN 0.591 nan 8.280 nan 0.000 0.480 112 A N 0.621 123.518 122.820 0.129 0.000 2.479 112 A HA 0.866 5.210 4.320 0.041 0.000 0.296 112 A C -1.259 176.319 177.584 -0.011 0.000 1.121 112 A CA -0.897 50.996 52.037 -0.240 0.000 0.743 112 A CB 1.618 20.152 19.000 -0.776 0.000 1.323 112 A HN 0.774 nan 8.150 nan 0.000 0.415 113 T N 3.161 117.647 114.554 -0.113 0.000 2.879 113 T HA 0.659 5.034 4.350 0.041 0.000 0.290 113 T C -2.698 171.911 174.700 -0.151 0.000 0.993 113 T CA -0.681 61.406 62.100 -0.021 0.000 0.975 113 T CB 1.474 70.397 68.868 0.092 0.000 0.981 113 T HN 0.635 nan 8.240 nan 0.000 0.439 114 P HA 0.388 nan 4.420 nan 0.000 0.279 114 P C -1.071 176.203 177.300 -0.043 0.000 1.252 114 P CA -0.741 62.267 63.100 -0.155 0.000 0.811 114 P CB 1.036 32.635 31.700 -0.169 0.000 1.035 115 Q N 1.480 121.254 119.800 -0.043 0.000 2.314 115 Q HA 0.344 4.708 4.340 0.041 0.000 0.259 115 Q C 0.033 176.028 176.000 -0.008 0.000 0.951 115 Q CA -0.623 55.172 55.803 -0.013 0.000 0.909 115 Q CB 0.630 29.353 28.738 -0.025 0.000 1.236 115 Q HN 0.313 nan 8.270 nan 0.000 0.444 122 P HA 0.252 nan 4.420 nan 0.000 0.231 122 P C 0.385 177.794 177.300 0.182 0.000 1.168 122 P CA 0.478 63.694 63.100 0.194 0.000 0.779 122 P CB 0.340 32.168 31.700 0.214 0.000 0.844 123 I N 0.700 121.367 120.570 0.162 0.000 2.336 123 I HA 0.164 4.359 4.170 0.041 0.000 0.292 123 I C -0.214 175.974 176.117 0.117 0.000 0.991 123 I CA -0.726 60.663 61.300 0.148 0.000 1.227 123 I CB 1.031 39.123 38.000 0.152 0.000 1.366 123 I HN -0.182 nan 8.210 nan 0.000 0.466 124 N N 4.154 122.908 118.700 0.090 0.000 2.361 124 N HA 0.270 5.035 4.740 0.041 0.000 0.302 124 N C -0.440 175.086 175.510 0.026 0.000 1.074 124 N CA -0.807 52.270 53.050 0.046 0.000 0.850 124 N CB 0.866 39.339 38.487 -0.022 0.000 1.228 124 N HN 0.555 nan 8.380 nan 0.000 0.491 125 H N -0.050 119.045 119.070 0.042 0.000 2.852 125 H HA 0.182 4.763 4.556 0.041 0.000 0.362 125 H C -2.560 172.788 175.328 0.034 0.000 1.122 125 H CA -1.334 54.737 56.048 0.038 0.000 1.419 125 H CB -0.317 29.457 29.762 0.020 0.000 1.401 125 H HN 0.288 nan 8.280 nan 0.000 0.609 126 P HA -0.054 nan 4.420 nan 0.000 0.265 126 P C 0.829 178.096 177.300 -0.056 0.000 1.187 126 P CA -0.029 63.087 63.100 0.027 0.000 0.766 126 P CB 0.660 32.435 31.700 0.125 0.000 0.820 127 Q N 0.969 120.689 119.800 -0.133 0.000 2.187 127 Q HA -0.015 4.349 4.340 0.041 0.000 0.199 127 Q C 0.004 175.742 176.000 -0.437 0.000 0.957 127 Q CA 1.494 57.103 55.803 -0.323 0.000 0.857 127 Q CB -0.110 28.395 28.738 -0.388 0.000 0.929 127 Q HN 0.585 nan 8.270 nan 0.000 0.453 128 Y N -0.945 119.402 120.300 0.078 0.000 2.545 128 Y HA 0.361 4.935 4.550 0.041 0.000 0.348 128 Y C -2.060 173.898 175.900 0.097 0.000 1.002 128 Y CA -3.006 55.147 58.100 0.088 0.000 1.039 128 Y CB 1.150 39.655 38.460 0.075 0.000 1.271 128 Y HN -0.158 nan 8.280 nan 0.000 0.467 129 P HA 0.021 nan 4.420 nan 0.000 0.258 129 P C 0.722 178.132 177.300 0.184 0.000 1.172 129 P CA 2.110 65.319 63.100 0.183 0.000 0.762 129 P CB 0.162 31.951 31.700 0.148 0.000 0.764 130 G N 2.433 111.345 108.800 0.187 0.000 2.199 130 G HA2 -0.225 3.760 3.960 0.041 0.000 0.254 130 G HA3 -0.225 3.760 3.960 0.041 0.000 0.254 130 G C 0.067 175.091 174.900 0.206 0.000 0.982 130 G CA -0.234 45.002 45.100 0.226 0.000 0.632 130 G HN 0.492 nan 8.290 nan 0.000 0.529 131 D N 0.081 120.581 120.400 0.167 0.000 2.506 131 D HA 0.306 4.971 4.640 0.041 0.000 0.234 131 D C 1.720 178.026 176.300 0.011 0.000 1.143 131 D CA 0.385 54.440 54.000 0.091 0.000 0.871 131 D CB 1.442 42.319 40.800 0.130 0.000 1.190 131 D HN 0.067 nan 8.370 nan 0.000 0.459 132 V N 1.880 121.697 119.914 -0.161 0.000 2.346 132 V HA 0.045 4.190 4.120 0.041 0.000 0.244 132 V C 1.401 177.466 176.094 -0.049 0.000 1.037 132 V CA 1.656 63.737 62.300 -0.366 0.000 1.029 132 V CB -0.473 31.050 31.823 -0.498 0.000 0.663 132 V HN 0.615 nan 8.190 nan 0.000 0.454 133 G N -0.032 108.759 108.800 -0.014 0.000 2.400 133 G HA2 0.558 4.543 3.960 0.041 0.000 0.301 133 G HA3 0.558 4.543 3.960 0.041 0.000 0.301 133 G C -1.253 173.687 174.900 0.067 0.000 1.154 133 G CA -0.404 44.722 45.100 0.044 0.000 0.852 133 G HN 0.169 nan 8.290 nan 0.000 0.511 134 L N 1.974 123.254 121.223 0.095 0.000 2.272 134 L HA 0.302 4.667 4.340 0.041 0.000 0.289 134 L C -0.236 176.666 176.870 0.054 0.000 1.032 134 L CA -0.719 54.170 54.840 0.082 0.000 0.810 134 L CB 1.544 43.686 42.059 0.138 0.000 1.205 134 L HN 0.350 nan 8.230 nan 0.000 0.422 135 D N 2.106 122.517 120.400 0.019 0.000 2.382 135 D HA 0.246 4.911 4.640 0.041 0.000 0.245 135 D C -0.338 175.987 176.300 0.043 0.000 1.120 135 D CA 0.050 54.057 54.000 0.012 0.000 0.890 135 D CB 1.738 42.538 40.800 -0.001 0.000 1.201 135 D HN 0.089 nan 8.370 nan 0.000 0.433 136 V N 1.624 121.547 119.914 0.016 0.000 2.417 136 V HA 0.250 4.394 4.120 0.041 0.000 0.291 136 V C 0.440 176.647 176.094 0.187 0.000 1.024 136 V CA -0.847 61.495 62.300 0.071 0.000 0.861 136 V CB 1.630 33.438 31.823 -0.024 0.000 0.985 136 V HN 0.618 nan 8.190 nan 0.000 0.436 137 S N 5.925 121.788 115.700 0.270 0.000 2.565 137 S HA 0.506 5.000 4.470 0.041 0.000 0.274 137 S C -0.279 174.532 174.600 0.352 0.000 1.309 137 S CA -0.583 57.807 58.200 0.316 0.000 1.043 137 S CB 0.742 64.112 63.200 0.283 0.000 0.939 137 S HN 0.624 nan 8.310 nan 0.000 0.504 138 L N 4.710 126.044 121.223 0.185 0.000 2.462 138 L HA 0.233 4.598 4.340 0.041 0.000 0.272 138 L C -1.043 175.699 176.870 -0.215 0.000 1.166 138 L CA -1.586 53.106 54.840 -0.246 0.000 0.880 138 L CB 1.162 43.003 42.059 -0.363 0.000 1.142 138 L HN 0.708 nan 8.230 nan 0.000 0.473 139 P HA -0.042 nan 4.420 nan 0.000 0.236 139 P C -0.711 176.429 177.300 -0.268 0.000 1.177 139 P CA 0.803 63.780 63.100 -0.206 0.000 0.773 139 P CB 0.228 31.858 31.700 -0.116 0.000 0.878 140 K N -1.731 118.504 120.400 -0.276 0.000 2.575 140 K HA 0.390 4.734 4.320 0.041 0.000 0.279 140 K C -1.479 174.998 176.600 -0.205 0.000 0.969 140 K CA -0.939 55.214 56.287 -0.223 0.000 0.868 140 K CB 0.644 33.046 32.500 -0.163 0.000 1.457 140 K HN -0.401 nan 8.250 nan 0.000 0.426 141 D N 1.366 121.680 120.400 -0.143 0.000 2.424 141 D HA 0.263 4.928 4.640 0.041 0.000 0.244 141 D C -0.458 175.792 176.300 -0.083 0.000 1.134 141 D CA 0.264 54.210 54.000 -0.090 0.000 0.881 141 D CB 0.530 41.307 40.800 -0.039 0.000 1.191 141 D HN 0.346 nan 8.370 nan 0.000 0.445 142 L N 0.879 122.054 121.223 -0.079 0.000 2.401 142 L HA 0.655 5.020 4.340 0.041 0.000 0.266 142 L C -0.443 176.367 176.870 -0.100 0.000 0.991 142 L CA -1.166 53.616 54.840 -0.096 0.000 0.818 142 L CB 2.053 44.018 42.059 -0.156 0.000 1.321 142 L HN 0.339 nan 8.230 nan 0.000 0.413 143 A N 3.415 126.141 122.820 -0.157 0.000 2.267 143 A HA 0.729 5.074 4.320 0.041 0.000 0.315 143 A C -1.061 176.182 177.584 -0.569 0.000 1.297 143 A CA -0.401 51.350 52.037 -0.477 0.000 0.865 143 A CB 0.495 19.238 19.000 -0.429 0.000 1.165 143 A HN 0.457 nan 8.150 nan 0.000 0.513 144 L N 3.755 124.603 121.223 -0.625 0.000 2.264 144 L HA 0.453 4.818 4.340 0.041 0.000 0.287 144 L C -0.421 176.134 176.870 -0.525 0.000 1.039 144 L CA 0.197 54.793 54.840 -0.407 0.000 0.829 144 L CB -0.279 41.631 42.059 -0.248 0.000 1.211 144 L HN 0.617 nan 8.230 nan 0.000 0.427 145 F N 3.824 123.666 119.950 -0.180 0.000 2.403 145 F HA 0.400 4.951 4.527 0.041 0.000 0.320 145 F C -1.562 174.178 175.800 -0.101 0.000 1.176 145 F CA -1.935 55.977 58.000 -0.147 0.000 1.206 145 F CB -0.040 38.894 39.000 -0.110 0.000 1.235 145 F HN 0.344 nan 8.300 nan 0.000 0.565 146 P HA -0.006 nan 4.420 nan 0.000 0.268 146 P C -0.575 176.805 177.300 0.133 0.000 1.204 146 P CA 0.538 63.684 63.100 0.076 0.000 0.768 146 P CB 0.072 31.791 31.700 0.031 0.000 0.842 147 H N -0.441 118.568 119.070 -0.101 0.000 2.791 147 H HA -0.185 4.396 4.556 0.042 0.000 0.302 147 H C -0.102 175.135 175.328 -0.151 0.000 1.198 147 H CA 0.329 56.282 56.048 -0.159 0.000 1.145 147 H CB -0.709 28.991 29.762 -0.104 0.000 1.385 147 H HN 0.520 nan 8.280 nan 0.000 0.409 148 Q N 0.182 119.940 119.800 -0.071 0.000 2.399 148 Q HA 0.437 4.802 4.340 0.041 0.000 0.276 148 Q C 0.096 176.018 176.000 -0.131 0.000 1.098 148 Q CA -0.545 55.215 55.803 -0.071 0.000 0.827 148 Q CB 2.471 31.223 28.738 0.023 0.000 1.386 148 Q HN 0.114 nan 8.270 nan 0.000 0.443 149 T N 0.715 115.204 114.554 -0.108 0.000 2.824 149 T HA 0.592 4.967 4.350 0.041 0.000 0.280 149 T C -0.430 174.234 174.700 -0.059 0.000 0.995 149 T CA -0.459 61.581 62.100 -0.100 0.000 1.009 149 T CB 1.214 70.023 68.868 -0.099 0.000 0.955 149 T HN 0.240 nan 8.240 nan 0.000 0.452 150 V N 2.570 122.450 119.914 -0.056 0.000 2.588 150 V HA 0.612 4.757 4.120 0.041 0.000 0.304 150 V C -0.277 175.787 176.094 -0.050 0.000 1.042 150 V CA -0.773 61.498 62.300 -0.049 0.000 0.877 150 V CB 2.223 34.010 31.823 -0.060 0.000 0.996 150 V HN 0.961 nan 8.190 nan 0.000 0.425 151 S N 2.614 118.283 115.700 -0.052 0.000 2.568 151 S HA 0.894 5.389 4.470 0.041 0.000 0.302 151 S C -0.559 173.999 174.600 -0.070 0.000 1.082 151 S CA -0.726 57.443 58.200 -0.052 0.000 1.009 151 S CB 2.130 65.301 63.200 -0.049 0.000 1.069 151 S HN 0.866 nan 8.310 nan 0.000 0.500 152 V N -0.571 119.301 119.914 -0.071 0.000 2.925 152 V HA 0.740 4.885 4.120 0.041 0.000 0.311 152 V C -0.503 175.541 176.094 -0.082 0.000 1.104 152 V CA -0.746 61.495 62.300 -0.098 0.000 0.954 152 V CB 1.541 33.254 31.823 -0.183 0.000 1.022 152 V HN 0.726 nan 8.190 nan 0.000 0.427 153 T N 4.765 119.267 114.554 -0.088 0.000 2.829 153 T HA 0.692 5.067 4.350 0.041 0.000 0.282 153 T C -0.320 174.317 174.700 -0.104 0.000 0.990 153 T CA -0.273 61.767 62.100 -0.101 0.000 1.028 153 T CB 1.074 69.898 68.868 -0.072 0.000 0.951 153 T HN 0.612 nan 8.240 nan 0.000 0.460 154 L N 2.872 123.978 121.223 -0.195 0.000 2.280 154 L HA 0.389 4.754 4.340 0.041 0.000 0.287 154 L C 1.071 177.917 176.870 -0.039 0.000 1.023 154 L CA -0.452 54.279 54.840 -0.183 0.000 0.819 154 L CB 1.221 42.931 42.059 -0.582 0.000 1.212 154 L HN 0.714 nan 8.230 nan 0.000 0.420 155 T N 0.958 115.579 114.554 0.112 0.000 2.978 155 T HA 0.102 4.476 4.350 0.041 0.000 0.248 155 T C 0.677 175.525 174.700 0.246 0.000 1.018 155 T CA 0.066 62.266 62.100 0.167 0.000 1.026 155 T CB 0.501 69.419 68.868 0.084 0.000 1.032 155 T HN 0.181 nan 8.240 nan 0.000 0.485 156 V N 4.732 124.795 119.914 0.248 0.000 2.479 156 V HA 0.193 4.337 4.120 0.041 0.000 0.281 156 V C -2.176 174.051 176.094 0.221 0.000 1.031 156 V CA -1.670 60.748 62.300 0.195 0.000 1.038 156 V CB 0.505 32.419 31.823 0.151 0.000 0.981 156 V HN 0.232 nan 8.190 nan 0.000 0.478 157 P HA 0.159 nan 4.420 nan 0.000 0.266 157 P C -2.327 174.816 177.300 -0.261 0.000 1.195 157 P CA -0.671 62.361 63.100 -0.112 0.000 0.768 157 P CB -0.082 31.572 31.700 -0.078 0.000 0.838 158 P HA 0.293 nan 4.420 nan 0.000 0.276 158 P C -2.521 174.672 177.300 -0.179 0.000 1.261 158 P CA -1.758 61.072 63.100 -0.450 0.000 0.800 158 P CB -0.865 30.363 31.700 -0.788 0.000 1.066 159 P HA 0.036 nan 4.420 nan 0.000 0.265 159 P C 0.022 177.325 177.300 0.006 0.000 1.187 159 P CA 0.382 63.469 63.100 -0.021 0.000 0.766 159 P CB 0.143 31.825 31.700 -0.031 0.000 0.820 160 S N 2.486 118.161 115.700 -0.042 0.000 2.499 160 S HA 0.475 4.970 4.470 0.041 0.000 0.279 160 S C -0.311 174.236 174.600 -0.088 0.000 1.219 160 S CA -0.625 57.559 58.200 -0.027 0.000 1.062 160 S CB -0.345 62.828 63.200 -0.045 0.000 0.978 160 S HN 0.221 nan 8.310 nan 0.000 0.489 161 I N 6.345 126.868 120.570 -0.078 0.000 2.410 161 I HA 0.336 4.530 4.170 0.041 0.000 0.286 161 I C -2.273 173.809 176.117 -0.059 0.000 1.009 161 I CA -2.552 58.649 61.300 -0.165 0.000 1.111 161 I CB 2.011 39.771 38.000 -0.400 0.000 1.262 161 I HN 0.443 nan 8.210 nan 0.000 0.443 162 P HA -0.023 nan 4.420 nan 0.000 0.262 162 P C -0.167 177.048 177.300 -0.141 0.000 1.182 162 P CA 0.624 63.564 63.100 -0.266 0.000 0.761 162 P CB 0.098 31.587 31.700 -0.352 0.000 0.795 163 H N -1.179 117.879 119.070 -0.019 0.000 3.179 163 H HA -0.194 4.387 4.556 0.042 0.000 0.250 163 H C 0.002 175.025 175.328 -0.509 0.000 1.142 163 H CA 1.086 56.988 56.048 -0.244 0.000 1.165 163 H CB -2.254 27.329 29.762 -0.298 0.000 1.253 163 H HN 0.670 nan 8.280 nan 0.000 0.325 164 H N -0.298 118.717 119.070 -0.092 0.000 2.771 164 H HA 0.730 5.312 4.556 0.042 0.000 0.367 164 H C 0.538 175.916 175.328 0.084 0.000 1.172 164 H CA -0.740 55.314 56.048 0.010 0.000 1.186 164 H CB 1.357 31.199 29.762 0.132 0.000 1.790 164 H HN -0.029 nan 8.280 nan 0.000 0.556 165 R N 1.972 122.614 120.500 0.237 0.000 2.502 165 R HA 0.301 4.665 4.340 0.041 0.000 0.300 165 R C -3.011 173.328 176.300 0.064 0.000 0.984 165 R CA -2.312 53.863 56.100 0.125 0.000 0.882 165 R CB 1.546 31.889 30.300 0.071 0.000 1.180 165 R HN 0.491 nan 8.270 nan 0.000 0.444 166 P HA 0.183 nan 4.420 nan 0.000 0.276 166 P C -0.636 176.621 177.300 -0.071 0.000 1.230 166 P CA -0.007 62.888 63.100 -0.340 0.000 0.776 166 P CB 0.935 32.332 31.700 -0.505 0.000 0.888 167 T N 3.106 117.629 114.554 -0.052 0.000 2.903 167 T HA 0.507 4.882 4.350 0.041 0.000 0.299 167 T C -0.315 174.365 174.700 -0.034 0.000 1.093 167 T CA -0.486 61.594 62.100 -0.035 0.000 1.002 167 T CB 1.151 69.999 68.868 -0.033 0.000 1.127 167 T HN 0.179 nan 8.240 nan 0.000 0.488 168 I N 2.196 122.638 120.570 -0.213 0.000 2.404 168 I HA 0.578 4.773 4.170 0.041 0.000 0.293 168 I C -0.979 174.848 176.117 -0.482 0.000 0.992 168 I CA -0.683 60.486 61.300 -0.219 0.000 1.149 168 I CB 1.160 39.006 38.000 -0.257 0.000 1.315 168 I HN 0.597 nan 8.210 nan 0.000 0.446 169 F N 2.222 122.083 119.950 -0.147 0.000 2.620 169 F HA 0.678 5.229 4.527 0.040 0.000 0.320 169 F C 0.907 176.648 175.800 -0.099 0.000 1.069 169 F CA -0.585 57.331 58.000 -0.140 0.000 0.953 169 F CB 1.817 40.722 39.000 -0.158 0.000 1.322 169 F HN 0.450 nan 8.300 nan 0.000 0.479 170 G N 0.579 109.484 108.800 0.176 0.000 2.580 170 G HA2 0.565 4.549 3.960 0.041 0.000 0.278 170 G HA3 0.565 4.549 3.960 0.041 0.000 0.278 170 G C -0.771 174.295 174.900 0.275 0.000 1.212 170 G CA -0.674 44.547 45.100 0.202 0.000 0.939 170 G HN 0.487 nan 8.290 nan 0.000 0.513 171 R N -0.571 120.013 120.500 0.141 0.000 2.732 171 R HA 0.348 4.713 4.340 0.041 0.000 0.278 171 R C 1.089 177.308 176.300 -0.135 0.000 0.976 171 R CA -0.676 55.462 56.100 0.063 0.000 0.963 171 R CB 1.826 32.138 30.300 0.020 0.000 1.150 171 R HN 0.513 nan 8.270 nan 0.000 0.478 172 S N 0.752 116.363 115.700 -0.148 0.000 2.383 172 S HA -0.108 4.386 4.470 0.041 0.000 0.227 172 S C 1.809 176.297 174.600 -0.187 0.000 1.026 172 S CA 1.517 59.548 58.200 -0.282 0.000 0.981 172 S CB -0.155 62.977 63.200 -0.113 0.000 0.818 172 S HN 0.886 nan 8.310 nan 0.000 0.472 173 G N 1.733 110.480 108.800 -0.088 0.000 2.446 173 G HA2 -0.157 3.828 3.960 0.041 0.000 0.217 173 G HA3 -0.157 3.828 3.960 0.041 0.000 0.217 173 G C 1.336 176.208 174.900 -0.048 0.000 1.168 173 G CA 0.615 45.687 45.100 -0.046 0.000 0.771 173 G HN 0.425 nan 8.290 nan 0.000 0.551 174 L N 0.599 121.795 121.223 -0.045 0.000 2.083 174 L HA -0.048 4.317 4.340 0.041 0.000 0.209 174 L C 3.419 180.258 176.870 -0.052 0.000 1.083 174 L CA 0.917 55.743 54.840 -0.023 0.000 0.752 174 L CB -0.340 41.726 42.059 0.012 0.000 0.899 174 L HN 0.331 nan 8.230 nan 0.000 0.433 175 A N -0.214 122.516 122.820 -0.150 0.000 1.933 175 A HA -0.224 4.121 4.320 0.041 0.000 0.218 175 A C 2.280 179.799 177.584 -0.108 0.000 1.175 175 A CA 1.541 53.469 52.037 -0.181 0.000 0.628 175 A CB -0.390 18.306 19.000 -0.506 0.000 0.814 175 A HN 0.334 nan 8.150 nan 0.000 0.444 176 M N -0.762 118.775 119.600 -0.104 0.000 2.279 176 M HA -0.169 4.336 4.480 0.041 0.000 0.264 176 M C 1.744 178.033 176.300 -0.019 0.000 1.062 176 M CA 1.216 56.484 55.300 -0.053 0.000 1.099 176 M CB -0.736 31.838 32.600 -0.042 0.000 1.394 176 M HN 0.522 nan 8.290 nan 0.000 0.426 177 Q N -0.223 119.570 119.800 -0.011 0.000 2.444 177 Q HA 0.129 4.494 4.340 0.041 0.000 0.206 177 Q C 1.119 177.138 176.000 0.033 0.000 0.948 177 Q CA 0.442 56.251 55.803 0.010 0.000 0.946 177 Q CB 0.239 28.982 28.738 0.009 0.000 1.027 177 Q HN 0.746 nan 8.270 nan 0.000 0.513 178 G N 0.715 109.542 108.800 0.045 0.000 2.157 178 G HA2 -0.191 3.794 3.960 0.041 0.000 0.239 178 G HA3 -0.191 3.794 3.960 0.041 0.000 0.239 178 G C -0.040 174.969 174.900 0.181 0.000 0.982 178 G CA -0.416 44.753 45.100 0.115 0.000 0.650 178 G HN 0.238 nan 8.290 nan 0.000 0.527 179 I N 1.732 122.367 120.570 0.108 0.000 2.328 179 I HA 0.491 4.686 4.170 0.041 0.000 0.287 179 I C 0.564 176.760 176.117 0.131 0.000 1.012 179 I CA -0.937 60.433 61.300 0.116 0.000 1.195 179 I CB 0.876 38.909 38.000 0.055 0.000 1.350 179 I HN 0.022 nan 8.210 nan 0.000 0.464 180 L N 6.268 127.624 121.223 0.222 0.000 2.325 180 L HA 0.607 4.971 4.340 0.041 0.000 0.278 180 L C -0.173 176.794 176.870 0.162 0.000 1.023 180 L CA -1.026 53.940 54.840 0.211 0.000 0.811 180 L CB 2.270 44.490 42.059 0.269 0.000 1.249 180 L HN 0.160 nan 8.230 nan 0.000 0.431 181 V N 2.341 122.334 119.914 0.132 0.000 2.481 181 V HA 0.221 4.366 4.120 0.041 0.000 0.286 181 V C 0.213 176.321 176.094 0.024 0.000 1.042 181 V CA -0.755 61.581 62.300 0.061 0.000 0.928 181 V CB 1.660 33.492 31.823 0.015 0.000 0.986 181 V HN 0.636 nan 8.190 nan 0.000 0.462 182 K N 6.260 126.649 120.400 -0.018 0.000 2.316 182 K HA 0.335 4.680 4.320 0.041 0.000 0.289 182 K C -2.491 174.011 176.600 -0.164 0.000 1.070 182 K CA -1.506 54.745 56.287 -0.061 0.000 0.928 182 K CB 0.947 33.420 32.500 -0.046 0.000 1.039 182 K HN 0.372 nan 8.250 nan 0.000 0.480 183 P HA -0.006 nan 4.420 nan 0.000 0.269 183 P C -0.922 176.128 177.300 -0.416 0.000 1.209 183 P CA -0.504 62.291 63.100 -0.507 0.000 0.776 183 P CB 0.406 31.673 31.700 -0.721 0.000 0.876 184 C N 0.804 119.830 119.300 -0.457 0.000 3.285 184 C HA 0.556 5.041 4.460 0.041 0.000 0.325 184 C C -0.607 174.235 174.990 -0.246 0.000 1.304 184 C CA -1.267 57.578 59.018 -0.288 0.000 1.319 184 C CB 1.766 29.380 27.740 -0.211 0.000 1.640 184 C HN 0.411 nan 8.230 nan 0.000 0.477 185 R N 0.881 121.295 120.500 -0.144 0.000 2.490 185 R HA 0.196 4.561 4.340 0.041 0.000 0.280 185 R C -0.726 175.594 176.300 0.035 0.000 1.077 185 R CA -0.115 55.954 56.100 -0.051 0.000 1.065 185 R CB 0.636 30.919 30.300 -0.028 0.000 1.003 185 R HN 0.875 nan 8.270 nan 0.000 0.470 186 W N 5.461 126.688 121.300 -0.122 0.000 2.289 186 W HA 0.249 4.933 4.660 0.040 0.000 0.342 186 W C -0.446 176.033 176.519 -0.068 0.000 0.958 186 W CA -1.164 56.122 57.345 -0.097 0.000 1.492 186 W CB 0.043 29.433 29.460 -0.117 0.000 1.336 186 W HN 0.486 nan 8.180 nan 0.000 0.371 187 R N 3.497 124.169 120.500 0.287 0.000 2.543 187 R HA 0.377 4.742 4.340 0.041 0.000 0.268 187 R C 0.830 177.240 176.300 0.183 0.000 1.067 187 R CA -0.893 55.300 56.100 0.155 0.000 1.142 187 R CB 0.774 31.123 30.300 0.080 0.000 1.110 187 R HN 0.269 nan 8.270 nan 0.000 0.549 188 R N 0.930 121.481 120.500 0.085 0.000 2.537 188 R HA 0.030 4.394 4.340 0.041 0.000 0.281 188 R C 0.405 176.757 176.300 0.088 0.000 0.988 188 R CA 0.974 57.115 56.100 0.068 0.000 1.077 188 R CB -0.192 30.125 30.300 0.029 0.000 0.932 188 R HN 0.952 nan 8.270 nan 0.000 0.409 189 G N 0.529 109.392 108.800 0.104 0.000 2.278 189 G HA2 -0.026 3.959 3.960 0.041 0.000 0.210 189 G HA3 -0.026 3.959 3.960 0.041 0.000 0.210 189 G C 0.447 175.418 174.900 0.118 0.000 1.000 189 G CA -0.076 45.078 45.100 0.089 0.000 0.635 189 G HN 1.586 nan 8.290 nan 0.000 0.495 190 G N -2.198 106.722 108.800 0.199 0.000 2.381 190 G HA2 0.471 4.455 3.960 0.041 0.000 0.672 190 G HA3 0.471 4.455 3.960 0.041 0.000 0.672 190 G C -0.971 173.925 174.900 -0.006 0.000 1.324 190 G CA 0.430 45.632 45.100 0.170 0.000 0.975 190 G HN 1.782 nan 8.290 nan 0.000 0.593 191 V N 0.254 119.987 119.914 -0.300 0.000 2.709 191 V HA 0.686 4.830 4.120 0.041 0.000 0.308 191 V C -1.350 174.571 176.094 -0.288 0.000 1.062 191 V CA -0.920 61.166 62.300 -0.356 0.000 0.901 191 V CB 2.071 33.500 31.823 -0.657 0.000 1.003 191 V HN 0.773 nan 8.190 nan 0.000 0.425 192 D N 5.197 125.487 120.400 -0.183 0.000 2.359 192 D HA 0.375 5.039 4.640 0.041 0.000 0.230 192 D C -0.347 175.875 176.300 -0.131 0.000 1.118 192 D CA 0.123 54.043 54.000 -0.134 0.000 0.844 192 D CB 1.800 42.547 40.800 -0.090 0.000 1.059 192 D HN 0.328 nan 8.370 nan 0.000 0.493 193 V N 2.214 122.065 119.914 -0.105 0.000 2.383 193 V HA 0.256 4.401 4.120 0.041 0.000 0.275 193 V C 0.466 176.556 176.094 -0.006 0.000 1.036 193 V CA -0.422 61.842 62.300 -0.060 0.000 0.889 193 V CB 1.392 33.225 31.823 0.017 0.000 0.985 193 V HN 0.389 nan 8.190 nan 0.000 0.459 194 S N 6.293 121.978 115.700 -0.025 0.000 2.437 194 S HA 0.660 5.155 4.470 0.041 0.000 0.305 194 S C -0.590 174.016 174.600 0.010 0.000 1.109 194 S CA -0.559 57.631 58.200 -0.016 0.000 1.099 194 S CB 0.900 64.079 63.200 -0.035 0.000 1.004 194 S HN 0.429 nan 8.310 nan 0.000 0.475 195 L N 3.397 124.628 121.223 0.013 0.000 2.333 195 L HA 0.528 4.893 4.340 0.041 0.000 0.280 195 L C 0.003 176.858 176.870 -0.025 0.000 1.004 195 L CA -0.347 54.511 54.840 0.030 0.000 0.820 195 L CB 1.443 43.528 42.059 0.043 0.000 1.247 195 L HN 0.544 nan 8.230 nan 0.000 0.416 196 T N 2.099 116.638 114.554 -0.026 0.000 2.807 196 T HA 0.285 4.659 4.350 0.041 0.000 0.279 196 T C -0.004 174.585 174.700 -0.186 0.000 0.993 196 T CA -0.528 61.459 62.100 -0.188 0.000 0.970 196 T CB 1.665 70.329 68.868 -0.340 0.000 0.950 196 T HN 0.378 nan 8.240 nan 0.000 0.441 197 N N 2.107 120.659 118.700 -0.247 0.000 2.485 197 N HA 0.270 5.035 4.740 0.041 0.000 0.243 197 N C -0.343 175.059 175.510 -0.179 0.000 0.987 197 N CA -0.911 52.070 53.050 -0.116 0.000 0.940 197 N CB 0.056 38.492 38.487 -0.084 0.000 1.122 197 N HN 0.460 nan 8.380 nan 0.000 0.509 198 F N 0.594 120.546 119.950 0.004 0.000 2.797 198 F HA 0.135 4.686 4.527 0.042 0.000 0.302 198 F C 1.650 177.556 175.800 0.178 0.000 1.130 198 F CA -0.279 57.733 58.000 0.020 0.000 1.387 198 F CB -0.035 38.948 39.000 -0.028 0.000 1.107 198 F HN 0.349 nan 8.300 nan 0.000 0.577 199 S N -0.390 115.461 115.700 0.252 0.000 2.713 199 S HA 0.124 4.618 4.470 0.041 0.000 0.277 199 S C 0.873 175.531 174.600 0.098 0.000 1.168 199 S CA -0.276 58.017 58.200 0.155 0.000 0.994 199 S CB 1.000 64.251 63.200 0.084 0.000 1.054 199 S HN 0.275 nan 8.310 nan 0.000 0.555 200 D N -1.111 119.309 120.400 0.033 0.000 2.340 200 D HA 0.060 4.724 4.640 0.041 0.000 0.217 200 D C 0.358 176.656 176.300 -0.003 0.000 1.081 200 D CA 0.017 54.010 54.000 -0.012 0.000 0.842 200 D CB -0.174 40.610 40.800 -0.026 0.000 0.934 200 D HN 0.609 nan 8.370 nan 0.000 0.511 201 Q N 0.593 120.391 119.800 -0.003 0.000 2.282 201 Q HA 0.277 4.642 4.340 0.041 0.000 0.260 201 Q C -0.843 175.107 176.000 -0.084 0.000 0.964 201 Q CA -0.461 55.329 55.803 -0.022 0.000 0.880 201 Q CB 1.447 30.176 28.738 -0.014 0.000 1.286 201 Q HN -0.108 nan 8.270 nan 0.000 0.445 202 T N 2.619 117.089 114.554 -0.140 0.000 2.834 202 T HA 0.193 4.568 4.350 0.041 0.000 0.298 202 T C -0.334 174.079 174.700 -0.478 0.000 0.966 202 T CA -0.188 61.666 62.100 -0.408 0.000 1.141 202 T CB 0.526 69.060 68.868 -0.556 0.000 0.905 202 T HN 0.347 nan 8.240 nan 0.000 0.535 203 V N 5.039 124.630 119.914 -0.538 0.000 2.370 203 V HA 0.403 4.548 4.120 0.041 0.000 0.283 203 V C -0.489 175.279 176.094 -0.545 0.000 1.023 203 V CA -0.801 61.278 62.300 -0.369 0.000 0.857 203 V CB 0.699 32.411 31.823 -0.185 0.000 0.985 203 V HN 0.767 nan 8.190 nan 0.000 0.443 204 F N 5.590 125.459 119.950 -0.135 0.000 2.371 204 F HA 0.532 5.084 4.527 0.042 0.000 0.363 204 F C 0.168 175.914 175.800 -0.091 0.000 1.122 204 F CA -0.418 57.504 58.000 -0.130 0.000 1.129 204 F CB 0.945 39.881 39.000 -0.107 0.000 1.173 204 F HN 0.190 nan 8.300 nan 0.000 0.489 205 L N 4.383 125.619 121.223 0.023 0.000 2.287 205 L HA 0.423 4.788 4.340 0.041 0.000 0.287 205 L C -0.540 176.323 176.870 -0.012 0.000 1.022 205 L CA -0.693 54.148 54.840 0.000 0.000 0.814 205 L CB 1.215 43.244 42.059 -0.050 0.000 1.217 205 L HN 0.562 nan 8.230 nan 0.000 0.420 206 N N 2.045 120.748 118.700 0.005 0.000 2.476 206 N HA 0.235 5.000 4.740 0.041 0.000 0.275 206 N C -0.394 175.076 175.510 -0.066 0.000 1.190 206 N CA -0.785 52.253 53.050 -0.020 0.000 0.977 206 N CB 0.895 39.389 38.487 0.011 0.000 1.200 206 N HN 0.397 nan 8.380 nan 0.000 0.515 207 K N 0.739 121.055 120.400 -0.140 0.000 2.586 207 K HA -0.215 4.129 4.320 0.041 0.000 0.280 207 K C -0.428 176.051 176.600 -0.201 0.000 0.972 207 K CA 0.868 56.965 56.287 -0.316 0.000 1.040 207 K CB -0.046 32.149 32.500 -0.507 0.000 0.870 207 K HN 0.701 nan 8.250 nan 0.000 0.497 208 Y N -1.740 118.562 120.300 0.003 0.000 4.894 208 Y HA -0.318 4.257 4.550 0.041 0.000 0.270 208 Y C 0.444 176.376 175.900 0.054 0.000 0.930 208 Y CA 0.759 58.880 58.100 0.035 0.000 1.814 208 Y CB -1.337 37.140 38.460 0.029 0.000 1.235 208 Y HN 0.620 nan 8.280 nan 0.000 0.480 209 R N 2.905 123.492 120.500 0.145 0.000 2.570 209 R HA 0.241 4.605 4.340 0.041 0.000 0.277 209 R C -0.093 176.327 176.300 0.200 0.000 1.039 209 R CA 0.027 56.208 56.100 0.136 0.000 1.065 209 R CB 0.399 30.749 30.300 0.083 0.000 0.964 209 R HN 0.126 nan 8.270 nan 0.000 0.428 210 R N 4.440 125.046 120.500 0.176 0.000 2.449 210 R HA 0.078 4.442 4.340 0.041 0.000 0.296 210 R C 0.237 176.681 176.300 0.240 0.000 1.047 210 R CA 0.502 56.712 56.100 0.183 0.000 1.018 210 R CB 0.185 30.541 30.300 0.094 0.000 0.962 210 R HN 0.795 nan 8.270 nan 0.000 0.428 211 F N 0.108 120.070 119.950 0.020 0.000 2.871 211 F HA 0.331 4.883 4.527 0.042 0.000 0.344 211 F C 0.017 175.824 175.800 0.012 0.000 1.078 211 F CA -0.790 57.214 58.000 0.006 0.000 1.149 211 F CB 0.473 39.465 39.000 -0.013 0.000 1.087 211 F HN 0.506 nan 8.300 nan 0.000 0.557 212 C N 0.548 119.537 119.300 -0.518 0.000 3.249 212 C HA 0.715 5.200 4.460 0.041 0.000 0.350 212 C C -1.706 173.135 174.990 -0.249 0.000 1.431 212 C CA -0.737 58.017 59.018 -0.440 0.000 1.209 212 C CB 1.221 28.521 27.740 -0.733 0.000 1.546 212 C HN 0.706 nan 8.230 nan 0.000 0.450 213 Q N 1.054 120.781 119.800 -0.122 0.000 2.389 213 Q HA 0.765 5.130 4.340 0.041 0.000 0.277 213 Q C -1.607 174.415 176.000 0.037 0.000 1.082 213 Q CA -0.727 55.065 55.803 -0.020 0.000 0.810 213 Q CB 2.142 30.895 28.738 0.025 0.000 1.374 213 Q HN 0.991 nan 8.270 nan 0.000 0.422 214 L N 2.174 123.440 121.223 0.072 0.000 2.275 214 L HA 0.618 4.982 4.340 0.041 0.000 0.288 214 L C -1.510 175.413 176.870 0.088 0.000 1.046 214 L CA -0.301 54.592 54.840 0.089 0.000 0.805 214 L CB 1.682 43.805 42.059 0.107 0.000 1.193 214 L HN 0.621 nan 8.230 nan 0.000 0.426 215 V N 5.680 125.641 119.914 0.080 0.000 2.588 215 V HA 0.359 4.503 4.120 0.041 0.000 0.304 215 V C -1.079 175.064 176.094 0.081 0.000 1.042 215 V CA -0.479 61.905 62.300 0.139 0.000 0.877 215 V CB 1.598 33.487 31.823 0.109 0.000 0.996 215 V HN 0.567 nan 8.190 nan 0.000 0.425 216 Y N 4.636 125.074 120.300 0.229 0.000 2.504 216 Y HA 0.447 5.021 4.550 0.040 0.000 0.339 216 Y C 0.053 176.189 175.900 0.394 0.000 0.974 216 Y CA -0.775 57.475 58.100 0.251 0.000 1.232 216 Y CB 0.801 39.364 38.460 0.172 0.000 1.108 216 Y HN 0.319 nan 8.280 nan 0.000 0.509 217 L N 3.767 125.243 121.223 0.422 0.000 2.349 217 L HA 0.119 4.483 4.340 0.041 0.000 0.275 217 L C 0.778 177.899 176.870 0.418 0.000 1.115 217 L CA -0.278 54.831 54.840 0.448 0.000 0.820 217 L CB 0.181 42.413 42.059 0.289 0.000 1.135 217 L HN 0.604 nan 8.230 nan 0.000 0.445 218 H N 3.986 123.262 119.070 0.343 0.000 2.928 218 H HA -0.045 4.535 4.556 0.041 0.000 0.338 218 H C 0.939 176.207 175.328 -0.100 0.000 1.047 218 H CA 0.483 56.397 56.048 -0.224 0.000 1.435 218 H CB 1.032 30.631 29.762 -0.273 0.000 1.428 218 H HN 0.637 nan 8.280 nan 0.000 0.590 219 K N 3.843 123.919 120.400 -0.540 0.000 2.281 219 K HA -0.203 4.141 4.320 0.041 0.000 0.203 219 K C 1.047 177.695 176.600 0.080 0.000 1.046 219 K CA 1.508 57.700 56.287 -0.159 0.000 0.938 219 K CB -0.136 32.258 32.500 -0.176 0.000 0.737 219 K HN 0.541 nan 8.250 nan 0.000 0.458 220 H N 0.800 119.885 119.070 0.024 0.000 2.489 220 H HA -0.047 4.535 4.556 0.043 0.000 0.293 220 H C 1.225 176.439 175.328 -0.191 0.000 1.066 220 H CA 1.131 57.118 56.048 -0.102 0.000 1.305 220 H CB -0.204 29.438 29.762 -0.200 0.000 1.386 220 H HN 0.420 nan 8.280 nan 0.000 0.551 221 H N -0.550 118.661 119.070 0.235 0.000 2.539 221 H HA 0.211 4.790 4.556 0.038 0.000 0.267 221 H C 0.204 175.591 175.328 0.098 0.000 0.982 221 H CA 0.148 56.276 56.048 0.134 0.000 1.146 221 H CB 0.353 30.291 29.762 0.294 0.000 1.382 221 H HN 0.179 nan 8.280 nan 0.000 0.577 222 L N 0.438 121.747 121.223 0.144 0.000 2.356 222 L HA 0.402 4.767 4.340 0.041 0.000 0.277 222 L C 0.190 177.054 176.870 -0.010 0.000 0.996 222 L CA -0.360 54.524 54.840 0.072 0.000 0.822 222 L CB 2.517 44.616 42.059 0.065 0.000 1.256 222 L HN -0.092 nan 8.230 nan 0.000 0.413 223 T N -0.150 114.363 114.554 -0.068 0.000 2.868 223 T HA 0.270 4.645 4.350 0.041 0.000 0.306 223 T C 0.341 174.900 174.700 -0.236 0.000 1.224 223 T CA -0.267 61.755 62.100 -0.130 0.000 1.012 223 T CB 2.061 70.886 68.868 -0.071 0.000 1.221 223 T HN 0.449 nan 8.240 nan 0.000 0.499 224 S N 1.265 116.715 115.700 -0.417 0.000 2.524 224 S HA 0.359 4.853 4.470 0.041 0.000 0.216 224 S C -0.065 174.247 174.600 -0.480 0.000 0.987 224 S CA -0.091 57.818 58.200 -0.486 0.000 0.909 224 S CB -0.166 62.693 63.200 -0.568 0.000 0.781 224 S HN 0.561 nan 8.310 nan 0.000 0.521 225 F N 1.334 121.222 119.950 -0.103 0.000 2.404 225 F HA 0.396 4.949 4.527 0.044 0.000 0.345 225 F C -0.144 175.598 175.800 -0.097 0.000 1.110 225 F CA -1.119 56.858 58.000 -0.040 0.000 1.130 225 F CB 0.492 39.475 39.000 -0.028 0.000 1.129 225 F HN 0.036 nan 8.300 nan 0.000 0.500 226 Y N 2.017 122.429 120.300 0.187 0.000 2.319 226 Y HA 0.440 5.010 4.550 0.034 0.000 0.328 226 Y C 0.538 176.499 175.900 0.103 0.000 1.133 226 Y CA -0.027 58.141 58.100 0.114 0.000 1.265 226 Y CB 1.255 39.770 38.460 0.091 0.000 1.218 226 Y HN 0.666 nan 8.280 nan 0.000 0.508 227 S N 1.624 117.446 115.700 0.204 0.000 2.636 227 S HA 0.372 4.867 4.470 0.041 0.000 0.266 227 S C -2.773 171.876 174.600 0.081 0.000 1.147 227 S CA -1.291 56.996 58.200 0.146 0.000 0.815 227 S CB 1.382 64.676 63.200 0.158 0.000 1.119 227 S HN 0.195 nan 8.310 nan 0.000 0.470 228 P HA 0.103 nan 4.420 nan 0.000 0.239 228 P C 0.481 177.647 177.300 -0.223 0.000 1.184 228 P CA 0.855 63.891 63.100 -0.107 0.000 0.760 228 P CB -0.262 31.305 31.700 -0.222 0.000 0.884 229 H N -1.874 117.132 119.070 -0.107 0.000 2.586 229 H HA 0.281 4.854 4.556 0.029 0.000 0.273 229 H C 0.720 175.307 175.328 -1.235 0.000 0.997 229 H CA 0.341 56.062 56.048 -0.546 0.000 1.177 229 H CB 0.521 30.051 29.762 -0.386 0.000 1.471 229 H HN 0.198 nan 8.280 nan 0.000 0.538 230 S N 0.199 115.565 115.700 -0.556 0.000 2.661 230 S HA 0.497 4.992 4.470 0.041 0.000 0.285 230 S C -1.369 173.278 174.600 0.078 0.000 1.138 230 S CA -0.928 57.024 58.200 -0.414 0.000 0.855 230 S CB 3.700 66.743 63.200 -0.260 0.000 1.136 230 S HN 0.084 nan 8.310 nan 0.000 0.484 231 D N -0.648 119.870 120.400 0.197 0.000 2.977 231 D HA 0.567 5.231 4.640 0.041 0.000 0.220 231 D C 0.183 176.568 176.300 0.142 0.000 1.267 231 D CA -0.357 53.825 54.000 0.304 0.000 0.884 231 D CB 2.082 43.251 40.800 0.614 0.000 1.667 231 D HN 0.682 nan 8.370 nan 0.000 0.536 232 A N 2.029 124.924 122.820 0.124 0.000 2.238 232 A HA 0.282 4.627 4.320 0.041 0.000 0.208 232 A C 1.611 179.244 177.584 0.081 0.000 1.177 232 A CA 0.933 53.012 52.037 0.069 0.000 0.804 232 A CB -0.177 18.910 19.000 0.145 0.000 0.823 232 A HN 0.508 nan 8.150 nan 0.000 0.482 233 G N -1.265 107.615 108.800 0.135 0.000 3.026 233 G HA2 0.241 4.225 3.960 0.041 0.000 0.208 233 G HA3 0.241 4.225 3.960 0.041 0.000 0.208 233 G C 0.932 175.775 174.900 -0.094 0.000 1.169 233 G CA 0.931 46.117 45.100 0.144 0.000 0.788 233 G HN 0.265 nan 8.290 nan 0.000 0.533 234 V N -0.398 119.357 119.914 -0.265 0.000 2.599 234 V HA 0.259 4.403 4.120 0.041 0.000 0.237 234 V C 1.956 177.909 176.094 -0.235 0.000 1.081 234 V CA 0.800 62.854 62.300 -0.410 0.000 1.107 234 V CB 0.037 31.447 31.823 -0.687 0.000 0.808 234 V HN 0.254 nan 8.190 nan 0.000 0.486 235 L N -0.370 120.738 121.223 -0.192 0.000 2.966 235 L HA 0.649 5.014 4.340 0.041 0.000 0.262 235 L C 0.731 177.525 176.870 -0.127 0.000 1.165 235 L CA 0.635 55.355 54.840 -0.201 0.000 0.978 235 L CB 0.824 42.770 42.059 -0.190 0.000 1.337 235 L HN 0.522 nan 8.230 nan 0.000 0.563 236 G N 0.768 109.521 108.800 -0.079 0.000 2.655 236 G HA2 -0.154 3.830 3.960 0.041 0.000 0.680 236 G HA3 -0.154 3.830 3.960 0.041 0.000 0.680 236 G C -2.483 172.404 174.900 -0.021 0.000 1.302 236 G CA -0.290 44.789 45.100 -0.035 0.000 0.872 236 G HN -0.088 nan 8.290 nan 0.000 0.540 237 P HA 0.012 nan 4.420 nan 0.000 0.231 237 P C 1.456 178.758 177.300 0.003 0.000 1.168 237 P CA 0.887 64.017 63.100 0.051 0.000 0.779 237 P CB 0.188 31.961 31.700 0.121 0.000 0.844 238 R N 1.323 121.809 120.500 -0.022 0.000 2.075 238 R HA 0.012 4.376 4.340 0.041 0.000 0.226 238 R C 0.781 177.031 176.300 -0.082 0.000 1.114 238 R CA 1.285 57.359 56.100 -0.043 0.000 0.972 238 R CB -0.083 30.195 30.300 -0.038 0.000 0.869 238 R HN 0.133 nan 8.270 nan 0.000 0.437 239 S N 1.001 116.653 115.700 -0.080 0.000 2.426 239 S HA 0.347 4.841 4.470 0.041 0.000 0.236 239 S C -0.633 173.922 174.600 -0.076 0.000 1.368 239 S CA -1.006 57.147 58.200 -0.078 0.000 1.154 239 S CB 0.691 63.856 63.200 -0.059 0.000 1.037 239 S HN 0.062 nan 8.310 nan 0.000 0.481 240 L N 3.339 124.488 121.223 -0.124 0.000 2.397 240 L HA 0.445 4.809 4.340 0.041 0.000 0.271 240 L C 0.139 177.010 176.870 0.001 0.000 1.148 240 L CA -0.289 54.479 54.840 -0.120 0.000 0.825 240 L CB 0.059 41.949 42.059 -0.281 0.000 1.117 240 L HN 0.702 nan 8.230 nan 0.000 0.456 241 F N 3.933 123.816 119.950 -0.111 0.000 2.445 241 F HA 0.361 4.916 4.527 0.047 0.000 0.359 241 F C 0.405 176.197 175.800 -0.014 0.000 1.101 241 F CA -0.520 57.448 58.000 -0.053 0.000 1.177 241 F CB 0.243 39.155 39.000 -0.146 0.000 1.110 241 F HN 0.410 nan 8.300 nan 0.000 0.522 242 R N 7.880 128.093 120.500 -0.478 0.000 2.275 242 R HA 0.300 4.665 4.340 0.041 0.000 0.326 242 R C -1.167 174.747 176.300 -0.643 0.000 0.973 242 R CA -0.756 54.965 56.100 -0.631 0.000 0.854 242 R CB 0.440 30.540 30.300 -0.333 0.000 1.156 242 R HN 0.770 nan 8.270 nan 0.000 0.487 243 W N 3.425 124.383 121.300 -0.570 0.000 2.129 243 W HA 0.560 5.233 4.660 0.021 0.000 0.349 243 W C -0.206 176.368 176.519 0.093 0.000 1.279 243 W CA -0.895 56.230 57.345 -0.366 0.000 1.306 243 W CB 0.270 29.658 29.460 -0.119 0.000 1.140 243 W HN 0.540 nan 8.180 nan 0.000 0.613 244 A N 1.512 124.603 122.820 0.453 0.000 2.483 244 A HA 0.274 4.619 4.320 0.041 0.000 0.238 244 A C 0.288 178.082 177.584 0.350 0.000 1.070 244 A CA -0.259 52.039 52.037 0.436 0.000 0.770 244 A CB -0.143 19.145 19.000 0.481 0.000 1.008 244 A HN 0.619 nan 8.150 nan 0.000 0.497 245 S N 1.352 117.188 115.700 0.227 0.000 4.087 245 S HA 0.266 4.761 4.470 0.041 0.000 0.213 245 S C -0.112 174.578 174.600 0.149 0.000 1.415 245 S CA -0.452 57.866 58.200 0.198 0.000 0.893 245 S CB -0.941 62.325 63.200 0.111 0.000 1.529 245 S HN 0.649 nan 8.310 nan 0.000 0.457 246 c N 1.493 120.173 118.600 0.133 0.000 2.345 246 c HA 0.693 5.288 4.570 0.041 0.000 0.370 246 c C 0.968 175.080 174.090 0.037 0.000 1.209 246 c CA -0.817 55.523 56.329 0.019 0.000 2.133 246 c CB 1.109 43.537 42.510 -0.136 0.000 2.293 246 c HN 0.465 nan 8.230 nan 0.000 0.544 247 T N 1.196 115.762 114.554 0.020 0.000 2.797 247 T HA 0.460 4.835 4.350 0.041 0.000 0.279 247 T C -0.660 173.973 174.700 -0.113 0.000 0.991 247 T CA 0.002 62.113 62.100 0.019 0.000 0.979 247 T CB 0.410 69.300 68.868 0.037 0.000 0.943 247 T HN 0.341 nan 8.240 nan 0.000 0.444 248 F N 2.483 122.412 119.950 -0.035 0.000 2.456 248 F HA 0.297 4.845 4.527 0.035 0.000 0.358 248 F C 1.070 176.891 175.800 0.035 0.000 1.095 248 F CA -0.279 57.727 58.000 0.012 0.000 1.216 248 F CB 0.706 39.638 39.000 -0.114 0.000 1.125 248 F HN 0.477 nan 8.300 nan 0.000 0.549 249 E N 3.937 124.290 120.200 0.255 0.000 2.216 249 E HA 0.136 4.510 4.350 0.041 0.000 0.260 249 E C -1.055 175.610 176.600 0.109 0.000 0.880 249 E CA -0.656 55.801 56.400 0.095 0.000 0.765 249 E CB 1.064 30.726 29.700 -0.064 0.000 1.174 249 E HN 0.676 nan 8.360 nan 0.000 0.417 250 E N 3.502 123.659 120.200 -0.073 0.000 2.299 250 E HA 0.164 4.539 4.350 0.041 0.000 0.272 250 E C -1.054 175.399 176.600 -0.245 0.000 1.043 250 E CA -0.254 55.849 56.400 -0.496 0.000 0.895 250 E CB 0.898 30.352 29.700 -0.411 0.000 1.011 250 E HN 0.241 nan 8.360 nan 0.000 0.432 251 V N 7.894 127.659 119.914 -0.249 0.000 2.320 251 V HA 0.156 4.301 4.120 0.041 0.000 0.268 251 V C -1.891 174.123 176.094 -0.132 0.000 1.021 251 V CA -1.267 60.959 62.300 -0.123 0.000 0.813 251 V CB 1.052 32.843 31.823 -0.052 0.000 1.054 251 V HN 0.697 nan 8.190 nan 0.000 0.444 252 P HA -0.170 nan 4.420 nan 0.000 0.218 252 P C 1.830 179.059 177.300 -0.119 0.000 1.146 252 P CA 1.689 64.717 63.100 -0.120 0.000 0.813 252 P CB 0.198 31.840 31.700 -0.097 0.000 0.778 253 S N -1.221 114.417 115.700 -0.102 0.000 2.500 253 S HA -0.079 4.416 4.470 0.041 0.000 0.239 253 S C 1.762 176.280 174.600 -0.137 0.000 0.989 253 S CA 0.704 58.840 58.200 -0.107 0.000 0.951 253 S CB -1.464 61.690 63.200 -0.075 0.000 0.759 253 S HN 0.121 nan 8.310 nan 0.000 0.523 254 L N 0.909 122.052 121.223 -0.133 0.000 2.291 254 L HA 0.154 4.519 4.340 0.041 0.000 0.214 254 L C 1.587 178.207 176.870 -0.416 0.000 1.120 254 L CA 0.398 55.148 54.840 -0.150 0.000 0.799 254 L CB -0.834 41.215 42.059 -0.017 0.000 0.925 254 L HN 0.411 nan 8.230 nan 0.000 0.446 255 A N 0.601 123.133 122.820 -0.480 0.000 2.409 255 A HA 0.454 4.799 4.320 0.041 0.000 0.262 255 A C 0.230 177.392 177.584 -0.704 0.000 1.113 255 A CA -0.020 51.480 52.037 -0.895 0.000 0.790 255 A CB 0.399 19.165 19.000 -0.389 0.000 1.046 255 A HN 0.050 nan 8.150 nan 0.000 0.496 256 M N 0.000 119.057 119.600 -0.904 0.000 2.572 256 M HA 0.000 4.505 4.480 0.041 0.000 0.227 256 M CA 0.000 55.085 55.300 -0.358 0.000 0.988 256 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 256 M HN 0.000 nan 8.290 nan 0.000 0.411