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 2jbo_1_A DATA FIRST_RESID 44 DATA SEQUENCE PQFHVKSGLQ IKKNAIIDDY KVTSQVLGLG INGKVLQIFN KRTQEKFALK DATA SEQUENCE MLQDCPKARR EVELHWRASQ CPHIVRIVDV YENLYAGRKC LLIVMECLDG DATA SEQUENCE GELFSRIQDR GDQAFTEREA SEIMKSIGEA IQYLHSINIA HRDVKPENLL DATA SEQUENCE YTSKRPNAIL KLTDFGFAKE TTXXXXXXXX CYTPYYVAPE VLGPEKYDKS DATA SEQUENCE CDMWSLGVIM YILLCGYPPF YSNHGLAISP GMKTRIRMGQ YEFPNPEWSE DATA SEQUENCE VSEEVKMLIR NLLKTEPTQR MTITEFMNHP WIMQSTKVPQ TPLHTSRVLK DATA SEQUENCE EDKE 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 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.304 177.300 0.007 0.000 1.155 44 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 44 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 45 Q N 0.312 120.117 119.800 0.008 0.000 2.067 45 Q HA -0.047 4.293 4.340 -0.000 0.000 0.270 45 Q C -1.836 174.070 176.000 -0.158 0.000 0.987 45 Q CA 0.325 56.091 55.803 -0.062 0.000 0.493 45 Q CB -1.938 26.772 28.738 -0.046 0.000 0.795 45 Q HN 0.569 nan 8.270 nan 0.000 0.327 46 F N 4.029 123.773 119.950 -0.344 0.000 2.691 46 F HA 0.339 4.866 4.527 -0.000 0.000 0.371 46 F C -0.036 175.625 175.800 -0.232 0.000 1.159 46 F CA -0.619 57.221 58.000 -0.267 0.000 1.174 46 F CB 0.590 39.521 39.000 -0.115 0.000 1.419 46 F HN 0.235 nan 8.300 nan 0.000 0.514 47 H N 4.780 123.760 119.070 -0.150 0.000 3.004 47 H HA 0.330 4.886 4.556 -0.000 0.000 0.267 47 H C -0.407 174.778 175.328 -0.239 0.000 1.165 47 H CA -0.236 55.739 56.048 -0.122 0.000 1.450 47 H CB 1.160 30.879 29.762 -0.072 0.000 1.488 47 H HN 0.339 nan 8.280 nan 0.000 0.478 48 V N 4.872 124.736 119.914 -0.084 0.000 2.531 48 V HA 0.241 4.361 4.120 -0.000 0.000 0.301 48 V C -0.553 175.554 176.094 0.020 0.000 1.034 48 V CA -0.850 61.394 62.300 -0.094 0.000 0.865 48 V CB 1.636 33.401 31.823 -0.097 0.000 0.995 48 V HN 0.598 nan 8.190 nan 0.000 0.424 49 K N 3.288 123.700 120.400 0.020 0.000 2.240 49 K HA 0.556 4.876 4.320 -0.000 0.000 0.237 49 K C 0.295 176.952 176.600 0.096 0.000 1.027 49 K CA -0.275 56.037 56.287 0.041 0.000 0.937 49 K CB 1.477 33.969 32.500 -0.014 0.000 1.171 49 K HN 0.822 nan 8.250 nan 0.000 0.479 50 S N -0.958 114.831 115.700 0.150 0.000 2.693 50 S HA 0.510 4.980 4.470 -0.000 0.000 0.276 50 S C 0.448 175.272 174.600 0.373 0.000 1.192 50 S CA -0.571 57.757 58.200 0.213 0.000 0.994 50 S CB 1.162 64.482 63.200 0.201 0.000 1.012 50 S HN 0.598 nan 8.310 nan 0.000 0.550 51 G N -0.072 108.881 108.800 0.254 0.000 2.562 51 G HA2 0.476 4.436 3.960 -0.000 0.000 0.275 51 G HA3 0.476 4.436 3.960 -0.000 0.000 0.275 51 G C -0.689 174.159 174.900 -0.087 0.000 1.196 51 G CA -0.833 44.386 45.100 0.200 0.000 0.908 51 G HN 0.785 nan 8.290 nan 0.000 0.524 52 L N -0.151 120.747 121.223 -0.541 0.000 2.367 52 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 52 L C 0.276 176.758 176.870 -0.646 0.000 1.129 52 L CA 0.064 54.148 54.840 -1.261 0.000 0.839 52 L CB 1.172 42.453 42.059 -1.296 0.000 1.133 52 L HN 0.533 nan 8.230 nan 0.000 0.453 53 Q N 5.174 124.601 119.800 -0.623 0.000 2.363 53 Q HA 0.359 4.699 4.340 -0.000 0.000 0.265 53 Q C -1.144 174.637 176.000 -0.365 0.000 1.032 53 Q CA -0.674 54.903 55.803 -0.376 0.000 0.746 53 Q CB 1.034 29.603 28.738 -0.282 0.000 1.237 53 Q HN 0.725 nan 8.270 nan 0.000 0.475 54 I N 4.386 124.781 120.570 -0.292 0.000 2.389 54 I HA 0.047 4.217 4.170 -0.000 0.000 0.295 54 I C 0.145 176.112 176.117 -0.251 0.000 1.117 54 I CA 0.231 61.372 61.300 -0.265 0.000 1.317 54 I CB 0.266 38.153 38.000 -0.189 0.000 1.431 54 I HN 0.319 nan 8.210 nan 0.000 0.521 55 K N 6.150 126.320 120.400 -0.382 0.000 2.451 55 K HA 0.052 4.372 4.320 -0.000 0.000 0.280 55 K C 0.842 177.359 176.600 -0.139 0.000 1.020 55 K CA 0.056 56.124 56.287 -0.365 0.000 1.008 55 K CB 0.651 32.678 32.500 -0.788 0.000 0.917 55 K HN 0.333 nan 8.250 nan 0.000 0.478 56 K N 1.555 121.937 120.400 -0.030 0.000 2.354 56 K HA 0.009 4.329 4.320 -0.000 0.000 0.194 56 K C 0.378 177.037 176.600 0.098 0.000 1.038 56 K CA 0.176 56.486 56.287 0.039 0.000 1.052 56 K CB -0.114 32.389 32.500 0.004 0.000 0.861 56 K HN 0.699 nan 8.250 nan 0.000 0.535 57 N N 1.543 120.323 118.700 0.133 0.000 2.371 57 N HA 0.035 4.775 4.740 -0.000 0.000 0.243 57 N C -0.240 175.348 175.510 0.131 0.000 1.287 57 N CA -0.053 53.071 53.050 0.123 0.000 0.911 57 N CB 0.649 39.207 38.487 0.118 0.000 1.142 57 N HN -0.107 nan 8.380 nan 0.000 0.451 58 A N 1.093 123.934 122.820 0.035 0.000 2.488 58 A HA 0.121 4.441 4.320 -0.000 0.000 0.249 58 A C 1.539 179.037 177.584 -0.144 0.000 1.083 58 A CA -0.616 51.392 52.037 -0.048 0.000 0.768 58 A CB -0.312 18.657 19.000 -0.052 0.000 1.017 58 A HN 0.853 nan 8.150 nan 0.000 0.496 59 I N 2.683 123.032 120.570 -0.367 0.000 2.335 59 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 59 I C 1.937 177.903 176.117 -0.251 0.000 1.129 59 I CA 1.994 62.878 61.300 -0.693 0.000 1.402 59 I CB -0.040 37.394 38.000 -0.943 0.000 1.069 59 I HN 0.867 nan 8.210 nan 0.000 0.424 60 I N -2.255 118.220 120.570 -0.159 0.000 2.614 60 I HA -0.196 3.974 4.170 -0.000 0.000 0.258 60 I C 1.694 177.801 176.117 -0.015 0.000 1.189 60 I CA 1.060 62.324 61.300 -0.059 0.000 1.462 60 I CB -0.782 37.177 38.000 -0.068 0.000 1.092 60 I HN 0.031 nan 8.210 nan 0.000 0.442 61 D N 2.003 122.389 120.400 -0.024 0.000 2.190 61 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 61 D C 1.473 177.784 176.300 0.019 0.000 0.992 61 D CA 1.488 55.491 54.000 0.004 0.000 0.854 61 D CB -0.159 40.653 40.800 0.019 0.000 0.936 61 D HN 0.537 nan 8.370 nan 0.000 0.462 62 D N -2.162 118.267 120.400 0.050 0.000 2.479 62 D HA 0.074 4.714 4.640 -0.000 0.000 0.216 62 D C -0.178 176.038 176.300 -0.140 0.000 1.110 62 D CA 0.078 54.084 54.000 0.011 0.000 0.841 62 D CB 0.810 41.690 40.800 0.132 0.000 1.040 62 D HN 0.246 nan 8.370 nan 0.000 0.505 63 Y N 0.116 120.394 120.300 -0.036 0.000 2.562 63 Y HA 0.261 4.811 4.550 -0.000 0.000 0.345 63 Y C 0.143 176.060 175.900 0.029 0.000 1.045 63 Y CA -1.211 56.900 58.100 0.019 0.000 1.028 63 Y CB 2.068 40.519 38.460 -0.016 0.000 1.297 63 Y HN -0.474 nan 8.280 nan 0.000 0.463 64 K N 2.040 122.603 120.400 0.272 0.000 2.258 64 K HA 0.545 4.865 4.320 -0.000 0.000 0.284 64 K C -1.506 175.227 176.600 0.222 0.000 1.051 64 K CA -0.266 56.151 56.287 0.216 0.000 0.923 64 K CB 0.765 33.403 32.500 0.231 0.000 1.046 64 K HN 0.521 nan 8.250 nan 0.000 0.474 65 V N 4.621 124.608 119.914 0.121 0.000 2.357 65 V HA 0.147 4.267 4.120 -0.000 0.000 0.284 65 V C 0.455 176.593 176.094 0.074 0.000 1.018 65 V CA -0.751 61.590 62.300 0.067 0.000 0.841 65 V CB 1.268 33.084 31.823 -0.011 0.000 0.991 65 V HN 0.998 nan 8.190 nan 0.000 0.437 66 T N 1.339 115.942 114.554 0.083 0.000 2.862 66 T HA 0.261 4.611 4.350 -0.000 0.000 0.276 66 T C 1.140 175.870 174.700 0.050 0.000 0.974 66 T CA 0.107 62.260 62.100 0.087 0.000 0.966 66 T CB 1.484 70.424 68.868 0.120 0.000 1.072 66 T HN 0.656 nan 8.240 nan 0.000 0.538 67 S N -0.992 114.740 115.700 0.053 0.000 2.558 67 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 67 S C 0.788 175.411 174.600 0.038 0.000 0.975 67 S CA -0.394 57.832 58.200 0.042 0.000 0.912 67 S CB -0.539 62.686 63.200 0.042 0.000 0.776 67 S HN 0.856 nan 8.310 nan 0.000 0.526 68 Q N 2.003 121.827 119.800 0.040 0.000 2.311 68 Q HA 0.272 4.612 4.340 -0.000 0.000 0.272 68 Q C -0.963 175.050 176.000 0.021 0.000 1.012 68 Q CA -0.192 55.631 55.803 0.033 0.000 0.891 68 Q CB 0.603 29.363 28.738 0.038 0.000 1.201 68 Q HN 0.258 nan 8.270 nan 0.000 0.391 69 V N 6.618 126.546 119.914 0.025 0.000 2.465 69 V HA 0.119 4.239 4.120 -0.000 0.000 0.279 69 V C 0.789 176.897 176.094 0.023 0.000 1.045 69 V CA -0.240 62.074 62.300 0.024 0.000 0.938 69 V CB 1.237 33.077 31.823 0.029 0.000 0.986 69 V HN 0.896 nan 8.190 nan 0.000 0.467 70 L N 3.083 124.319 121.223 0.022 0.000 2.575 70 L HA 0.570 4.910 4.340 -0.000 0.000 0.228 70 L C 0.962 177.853 176.870 0.036 0.000 1.075 70 L CA 0.571 55.426 54.840 0.025 0.000 0.867 70 L CB 0.503 42.573 42.059 0.017 0.000 1.097 70 L HN 0.825 nan 8.230 nan 0.000 0.485 71 G N 0.029 108.853 108.800 0.039 0.000 2.632 71 G HA2 0.510 4.470 3.960 -0.000 0.000 0.292 71 G HA3 0.510 4.470 3.960 -0.000 0.000 0.292 71 G C -1.955 172.971 174.900 0.044 0.000 1.465 71 G CA -0.467 44.660 45.100 0.046 0.000 0.824 71 G HN -0.161 nan 8.290 nan 0.000 0.509 72 L N 0.637 121.888 121.223 0.047 0.000 2.317 72 L HA 0.808 5.148 4.340 -0.000 0.000 0.281 72 L C 0.800 177.699 176.870 0.049 0.000 1.024 72 L CA -0.472 54.394 54.840 0.044 0.000 0.810 72 L CB 1.911 43.996 42.059 0.044 0.000 1.240 72 L HN 0.853 nan 8.230 nan 0.000 0.427 73 G N 1.519 110.343 108.800 0.040 0.000 3.086 73 G HA2 0.320 4.280 3.960 -0.000 0.000 0.282 73 G HA3 0.320 4.280 3.960 -0.000 0.000 0.282 73 G C 0.293 175.208 174.900 0.026 0.000 1.343 73 G CA -0.525 44.597 45.100 0.037 0.000 0.895 73 G HN 0.609 nan 8.290 nan 0.000 0.557 74 I N -0.320 120.256 120.570 0.010 0.000 2.394 74 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 74 I C 1.127 177.239 176.117 -0.008 0.000 1.136 74 I CA 0.639 61.940 61.300 0.002 0.000 1.425 74 I CB 0.162 38.153 38.000 -0.015 0.000 1.079 74 I HN 0.281 nan 8.210 nan 0.000 0.425 75 N N 1.533 120.225 118.700 -0.013 0.000 2.410 75 N HA 0.089 4.829 4.740 -0.000 0.000 0.231 75 N C 0.802 176.317 175.510 0.008 0.000 1.172 75 N CA 0.754 53.801 53.050 -0.006 0.000 0.849 75 N CB 0.118 38.599 38.487 -0.010 0.000 1.116 75 N HN 0.581 nan 8.380 nan 0.000 0.485 76 G N 1.410 110.217 108.800 0.012 0.000 2.566 76 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.280 76 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.280 76 G C -0.226 174.690 174.900 0.026 0.000 1.225 76 G CA -0.151 44.961 45.100 0.019 0.000 0.966 76 G HN 0.396 nan 8.290 nan 0.000 0.560 77 K N -0.487 119.931 120.400 0.030 0.000 2.355 77 K HA 0.463 4.783 4.320 -0.000 0.000 0.270 77 K C 0.078 176.696 176.600 0.031 0.000 1.003 77 K CA -0.255 56.051 56.287 0.032 0.000 0.957 77 K CB 1.270 33.790 32.500 0.033 0.000 0.939 77 K HN 0.399 nan 8.250 nan 0.000 0.482 78 V N 4.889 124.822 119.914 0.031 0.000 2.394 78 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 78 V C -0.007 176.097 176.094 0.016 0.000 1.031 78 V CA -0.710 61.606 62.300 0.027 0.000 0.881 78 V CB 0.843 32.688 31.823 0.037 0.000 0.982 78 V HN 0.559 nan 8.190 nan 0.000 0.451 79 L N 3.778 125.003 121.223 0.003 0.000 2.352 79 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 79 L C 0.091 176.942 176.870 -0.033 0.000 1.034 79 L CA -0.505 54.330 54.840 -0.009 0.000 0.806 79 L CB 1.582 43.634 42.059 -0.011 0.000 1.244 79 L HN 0.609 nan 8.230 nan 0.000 0.447 80 Q N 2.456 122.224 119.800 -0.053 0.000 2.241 80 Q HA 0.629 4.969 4.340 -0.000 0.000 0.254 80 Q C -1.028 174.866 176.000 -0.176 0.000 0.917 80 Q CA -0.479 55.243 55.803 -0.134 0.000 0.919 80 Q CB 1.692 30.327 28.738 -0.171 0.000 1.237 80 Q HN 0.560 nan 8.270 nan 0.000 0.434 81 I N -1.052 119.376 120.570 -0.237 0.000 3.174 81 I HA 0.665 4.835 4.170 -0.000 0.000 0.313 81 I C -1.520 174.418 176.117 -0.297 0.000 1.155 81 I CA -1.182 60.029 61.300 -0.149 0.000 0.977 81 I CB 1.950 39.949 38.000 -0.001 0.000 1.248 81 I HN 0.444 nan 8.210 nan 0.000 0.453 82 F N 1.413 121.531 119.950 0.279 0.000 2.547 82 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 82 F C 0.105 176.071 175.800 0.278 0.000 1.121 82 F CA -0.622 57.531 58.000 0.254 0.000 0.911 82 F CB 1.654 40.726 39.000 0.119 0.000 1.179 82 F HN 0.524 nan 8.300 nan 0.000 0.443 83 N N 3.863 122.820 118.700 0.427 0.000 2.420 83 N HA 0.040 4.780 4.740 -0.000 0.000 0.262 83 N C 0.833 176.322 175.510 -0.035 0.000 1.144 83 N CA 0.114 53.145 53.050 -0.032 0.000 0.952 83 N CB 0.823 39.348 38.487 0.064 0.000 1.081 83 N HN 0.731 nan 8.380 nan 0.000 0.480 84 K N 3.013 123.337 120.400 -0.126 0.000 2.089 84 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 84 K C 1.859 178.435 176.600 -0.040 0.000 1.048 84 K CA 1.455 57.714 56.287 -0.045 0.000 0.926 84 K CB 0.105 32.577 32.500 -0.046 0.000 0.714 84 K HN 0.545 nan 8.250 nan 0.000 0.448 85 R N 0.035 120.495 120.500 -0.065 0.000 2.056 85 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 85 R C 2.163 178.460 176.300 -0.005 0.000 1.149 85 R CA 1.802 57.882 56.100 -0.033 0.000 0.937 85 R CB -0.187 30.089 30.300 -0.040 0.000 0.835 85 R HN 0.070 nan 8.270 nan 0.000 0.430 86 T N -0.358 114.206 114.554 0.016 0.000 3.014 86 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 86 T C 0.409 175.143 174.700 0.057 0.000 1.078 86 T CA 0.875 63.004 62.100 0.048 0.000 1.135 86 T CB 0.143 69.066 68.868 0.092 0.000 0.895 86 T HN 0.314 nan 8.240 nan 0.000 0.480 87 Q N 0.323 120.168 119.800 0.076 0.000 2.362 87 Q HA -0.159 4.181 4.340 -0.000 0.000 0.220 87 Q C -0.005 176.099 176.000 0.173 0.000 0.713 87 Q CA 1.036 56.894 55.803 0.092 0.000 1.345 87 Q CB -1.281 27.461 28.738 0.007 0.000 1.570 87 Q HN 0.503 nan 8.270 nan 0.000 0.701 88 E N 0.671 120.959 120.200 0.146 0.000 2.371 88 E HA 0.378 4.728 4.350 -0.000 0.000 0.257 88 E C -0.598 176.008 176.600 0.009 0.000 1.134 88 E CA -0.120 56.293 56.400 0.021 0.000 0.919 88 E CB 0.728 30.334 29.700 -0.156 0.000 1.025 88 E HN 0.203 nan 8.360 nan 0.000 0.438 89 K N 1.790 122.044 120.400 -0.244 0.000 2.156 89 K HA 0.421 4.741 4.320 -0.000 0.000 0.271 89 K C -1.176 175.017 176.600 -0.678 0.000 0.995 89 K CA -0.295 55.756 56.287 -0.392 0.000 0.890 89 K CB 0.471 32.809 32.500 -0.269 0.000 1.073 89 K HN 0.374 nan 8.250 nan 0.000 0.454 90 F N 0.844 120.719 119.950 -0.125 0.000 2.613 90 F HA 0.515 5.042 4.527 -0.000 0.000 0.314 90 F C -0.215 175.522 175.800 -0.105 0.000 1.075 90 F CA -1.101 56.869 58.000 -0.051 0.000 0.945 90 F CB 1.897 40.921 39.000 0.039 0.000 1.310 90 F HN 0.459 nan 8.300 nan 0.000 0.467 91 A N 1.895 124.810 122.820 0.158 0.000 2.310 91 A HA 0.749 5.069 4.320 -0.000 0.000 0.299 91 A C -1.524 176.079 177.584 0.032 0.000 1.147 91 A CA -0.478 51.594 52.037 0.058 0.000 0.818 91 A CB 1.059 20.096 19.000 0.063 0.000 1.096 91 A HN 0.746 nan 8.150 nan 0.000 0.495 92 L N 1.705 122.919 121.223 -0.016 0.000 2.356 92 L HA 0.636 4.976 4.340 -0.000 0.000 0.277 92 L C -0.372 176.485 176.870 -0.023 0.000 0.996 92 L CA -0.320 54.487 54.840 -0.054 0.000 0.822 92 L CB 1.489 43.483 42.059 -0.108 0.000 1.256 92 L HN 0.680 nan 8.230 nan 0.000 0.413 93 K N 5.739 126.132 120.400 -0.013 0.000 2.244 93 K HA 0.584 4.904 4.320 -0.000 0.000 0.260 93 K C -1.381 175.223 176.600 0.006 0.000 0.951 93 K CA -0.644 55.650 56.287 0.012 0.000 0.826 93 K CB 1.353 33.877 32.500 0.040 0.000 1.108 93 K HN 0.756 nan 8.250 nan 0.000 0.433 94 M N 5.882 125.494 119.600 0.019 0.000 2.181 94 M HA 0.386 4.866 4.480 -0.000 0.000 0.323 94 M C -1.182 175.136 176.300 0.031 0.000 1.004 94 M CA -0.756 54.561 55.300 0.029 0.000 0.941 94 M CB 1.327 33.961 32.600 0.057 0.000 1.579 94 M HN 0.449 nan 8.290 nan 0.000 0.427 95 L N 1.902 123.141 121.223 0.027 0.000 2.341 95 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 95 L C -0.132 176.750 176.870 0.021 0.000 1.009 95 L CA -0.881 53.968 54.840 0.016 0.000 0.819 95 L CB 2.150 44.212 42.059 0.006 0.000 1.323 95 L HN 0.621 nan 8.230 nan 0.000 0.425 96 Q N 1.640 121.445 119.800 0.009 0.000 2.296 96 Q HA 0.030 4.370 4.340 -0.000 0.000 0.262 96 Q C -0.686 175.315 176.000 0.003 0.000 0.981 96 Q CA -0.483 55.325 55.803 0.007 0.000 0.905 96 Q CB 0.986 29.721 28.738 -0.006 0.000 1.186 96 Q HN 0.413 nan 8.270 nan 0.000 0.399 97 D N 2.702 123.107 120.400 0.008 0.000 2.488 97 D HA 0.126 4.766 4.640 -0.000 0.000 0.238 97 D C -0.552 175.745 176.300 -0.004 0.000 1.138 97 D CA 0.506 54.507 54.000 0.001 0.000 0.873 97 D CB 0.204 41.006 40.800 0.003 0.000 1.183 97 D HN 0.731 nan 8.370 nan 0.000 0.458 98 C N 1.720 121.016 119.300 -0.007 0.000 2.753 98 C HA 0.171 4.630 4.460 -0.000 0.000 0.305 98 C C -2.257 172.728 174.990 -0.008 0.000 1.253 98 C CA -0.986 58.028 59.018 -0.008 0.000 1.206 98 C CB 0.147 27.882 27.740 -0.008 0.000 1.276 98 C HN 0.369 nan 8.230 nan 0.000 0.477 99 P HA -0.069 nan 4.420 nan 0.000 0.216 99 P C 1.644 178.942 177.300 -0.003 0.000 1.153 99 P CA 2.207 65.304 63.100 -0.005 0.000 0.848 99 P CB 0.068 31.766 31.700 -0.003 0.000 0.787 100 K N -0.199 120.198 120.400 -0.005 0.000 2.009 100 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 100 K C 2.073 178.667 176.600 -0.009 0.000 1.049 100 K CA 1.684 57.967 56.287 -0.008 0.000 0.929 100 K CB -0.787 31.703 32.500 -0.017 0.000 0.714 100 K HN -0.055 nan 8.250 nan 0.000 0.440 101 A N 1.595 124.407 122.820 -0.012 0.000 1.892 101 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 101 A C 2.049 179.634 177.584 0.001 0.000 1.188 101 A CA 1.601 53.633 52.037 -0.008 0.000 0.631 101 A CB -0.566 18.430 19.000 -0.008 0.000 0.822 101 A HN 0.263 nan 8.150 nan 0.000 0.447 102 R N -0.901 119.597 120.500 -0.003 0.000 2.105 102 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 102 R C 2.307 178.613 176.300 0.010 0.000 1.135 102 R CA 1.670 57.767 56.100 -0.005 0.000 0.967 102 R CB -0.476 29.817 30.300 -0.011 0.000 0.861 102 R HN 0.578 nan 8.270 nan 0.000 0.442 103 R N 0.704 121.215 120.500 0.019 0.000 2.062 103 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 103 R C 2.240 178.576 176.300 0.061 0.000 1.128 103 R CA 1.536 57.658 56.100 0.037 0.000 0.960 103 R CB -0.169 30.152 30.300 0.034 0.000 0.855 103 R HN 0.305 nan 8.270 nan 0.000 0.432 104 E N -0.097 120.138 120.200 0.060 0.000 2.048 104 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 104 E C 1.723 178.388 176.600 0.108 0.000 1.021 104 E CA 2.278 58.739 56.400 0.102 0.000 0.825 104 E CB -0.124 29.624 29.700 0.079 0.000 0.756 104 E HN 0.132 nan 8.360 nan 0.000 0.454 105 V N 1.473 121.428 119.914 0.067 0.000 2.282 105 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 105 V C 2.536 178.676 176.094 0.078 0.000 1.057 105 V CA 2.311 64.640 62.300 0.048 0.000 1.032 105 V CB -0.642 31.178 31.823 -0.006 0.000 0.645 105 V HN 0.358 nan 8.190 nan 0.000 0.447 106 E N -0.227 120.014 120.200 0.069 0.000 2.077 106 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 106 E C 2.262 178.949 176.600 0.144 0.000 0.989 106 E CA 1.304 57.768 56.400 0.106 0.000 0.800 106 E CB -0.171 29.570 29.700 0.068 0.000 0.746 106 E HN 0.542 nan 8.360 nan 0.000 0.452 107 L N -0.390 120.896 121.223 0.104 0.000 2.017 107 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 107 L C 2.622 179.460 176.870 -0.053 0.000 1.073 107 L CA 1.457 56.353 54.840 0.093 0.000 0.745 107 L CB -0.649 41.511 42.059 0.167 0.000 0.894 107 L HN 0.278 nan 8.230 nan 0.000 0.432 108 H N -0.924 117.928 119.070 -0.364 0.000 2.389 108 H HA -0.252 4.304 4.556 -0.000 0.000 0.299 108 H C 2.190 177.312 175.328 -0.343 0.000 1.081 108 H CA 1.481 57.035 56.048 -0.824 0.000 1.345 108 H CB 0.007 29.350 29.762 -0.698 0.000 1.393 108 H HN 0.452 nan 8.280 nan 0.000 0.520 109 W N 2.052 123.273 121.300 -0.131 0.000 2.353 109 W HA -0.234 4.426 4.660 -0.000 0.000 0.319 109 W C 2.070 178.554 176.519 -0.057 0.000 1.207 109 W CA 1.356 58.631 57.345 -0.118 0.000 1.291 109 W CB -0.459 28.942 29.460 -0.099 0.000 1.159 109 W HN 0.154 nan 8.180 nan 0.000 0.478 110 R N 0.485 120.982 120.500 -0.004 0.000 2.119 110 R HA -0.208 4.132 4.340 -0.000 0.000 0.246 110 R C 2.459 178.727 176.300 -0.054 0.000 1.146 110 R CA 2.688 58.757 56.100 -0.051 0.000 0.962 110 R CB -0.806 29.548 30.300 0.090 0.000 0.863 110 R HN 0.245 nan 8.270 nan 0.000 0.442 111 A N -0.763 122.033 122.820 -0.041 0.000 2.178 111 A HA 0.039 4.359 4.320 -0.000 0.000 0.211 111 A C 1.840 179.327 177.584 -0.163 0.000 1.157 111 A CA 0.651 52.697 52.037 0.015 0.000 0.780 111 A CB 0.044 19.104 19.000 0.100 0.000 0.828 111 A HN 0.223 nan 8.150 nan 0.000 0.476 112 S N 0.589 116.159 115.700 -0.218 0.000 2.465 112 S HA -0.145 4.325 4.470 -0.000 0.000 0.241 112 S C 1.733 176.144 174.600 -0.316 0.000 1.000 112 S CA 1.112 59.170 58.200 -0.236 0.000 0.964 112 S CB -0.211 62.805 63.200 -0.306 0.000 0.763 112 S HN 0.605 nan 8.310 nan 0.000 0.512 113 Q N 0.210 119.789 119.800 -0.369 0.000 2.437 113 Q HA 0.061 4.401 4.340 -0.000 0.000 0.210 113 Q C 1.035 176.755 176.000 -0.466 0.000 0.972 113 Q CA 0.181 55.783 55.803 -0.334 0.000 0.903 113 Q CB -1.153 27.475 28.738 -0.183 0.000 0.967 113 Q HN 0.581 nan 8.270 nan 0.000 0.486 114 C N 2.583 121.431 119.300 -0.752 0.000 2.576 114 C HA 0.206 4.666 4.460 -0.000 0.000 0.401 114 C C -1.026 173.737 174.990 -0.378 0.000 1.314 114 C CA -1.631 56.903 59.018 -0.806 0.000 1.855 114 C CB 0.319 27.456 27.740 -1.005 0.000 2.537 114 C HN 0.229 nan 8.230 nan 0.000 0.578 115 P HA -0.128 nan 4.420 nan 0.000 0.218 115 P C 0.620 177.677 177.300 -0.404 0.000 1.146 115 P CA 1.608 64.498 63.100 -0.350 0.000 0.813 115 P CB -0.124 31.326 31.700 -0.416 0.000 0.778 116 H N -1.710 117.305 119.070 -0.093 0.000 2.524 116 H HA 0.363 4.919 4.556 -0.000 0.000 0.299 116 H C 0.296 175.594 175.328 -0.051 0.000 1.074 116 H CA -0.169 55.840 56.048 -0.065 0.000 1.115 116 H CB -0.013 29.715 29.762 -0.057 0.000 1.522 116 H HN 0.209 nan 8.280 nan 0.000 0.543 117 I N 0.670 121.256 120.570 0.026 0.000 2.499 117 I HA 0.050 4.220 4.170 -0.000 0.000 0.288 117 I C 0.076 176.259 176.117 0.110 0.000 1.048 117 I CA -0.844 60.510 61.300 0.090 0.000 1.062 117 I CB 3.205 41.270 38.000 0.108 0.000 1.238 117 I HN -0.164 nan 8.210 nan 0.000 0.426 118 V N 7.137 127.162 119.914 0.186 0.000 2.625 118 V HA -0.064 4.056 4.120 -0.000 0.000 0.305 118 V C 0.574 176.791 176.094 0.205 0.000 1.055 118 V CA 0.468 62.887 62.300 0.198 0.000 1.209 118 V CB 0.265 32.231 31.823 0.240 0.000 0.877 118 V HN 0.781 nan 8.190 nan 0.000 0.489 119 R N 6.541 127.091 120.500 0.084 0.000 2.267 119 R HA 0.398 4.738 4.340 -0.000 0.000 0.319 119 R C -0.211 176.072 176.300 -0.029 0.000 1.067 119 R CA -0.444 55.660 56.100 0.006 0.000 0.936 119 R CB 0.475 30.776 30.300 0.001 0.000 1.006 119 R HN 0.790 nan 8.270 nan 0.000 0.452 120 I N 5.347 125.836 120.570 -0.137 0.000 2.471 120 I HA -0.028 4.142 4.170 -0.000 0.000 0.286 120 I C 0.754 176.885 176.117 0.022 0.000 1.079 120 I CA -0.154 61.073 61.300 -0.120 0.000 1.398 120 I CB 1.608 39.525 38.000 -0.137 0.000 1.403 120 I HN 0.613 nan 8.210 nan 0.000 0.530 121 V N 4.545 124.454 119.914 -0.008 0.000 3.085 121 V HA 0.065 4.185 4.120 -0.000 0.000 0.245 121 V C -0.355 175.734 176.094 -0.009 0.000 1.114 121 V CA 0.959 63.253 62.300 -0.011 0.000 1.108 121 V CB -0.155 31.563 31.823 -0.175 0.000 0.798 121 V HN 1.015 nan 8.190 nan 0.000 0.471 122 D N -2.518 117.846 120.400 -0.061 0.000 2.808 122 D HA 0.342 4.982 4.640 -0.000 0.000 0.294 122 D C -1.318 174.886 176.300 -0.160 0.000 1.278 122 D CA -0.347 53.583 54.000 -0.117 0.000 0.756 122 D CB 1.874 42.582 40.800 -0.153 0.000 1.271 122 D HN -0.193 nan 8.370 nan 0.000 0.425 123 V N 0.346 120.084 119.914 -0.293 0.000 2.623 123 V HA 0.505 4.625 4.120 -0.000 0.000 0.304 123 V C -1.405 174.466 176.094 -0.371 0.000 1.054 123 V CA -0.626 61.538 62.300 -0.228 0.000 0.882 123 V CB 1.381 33.067 31.823 -0.228 0.000 1.002 123 V HN 0.565 nan 8.190 nan 0.000 0.424 124 Y N 1.974 122.198 120.300 -0.126 0.000 2.409 124 Y HA 0.543 5.093 4.550 -0.000 0.000 0.339 124 Y C 0.383 176.232 175.900 -0.084 0.000 1.033 124 Y CA -0.662 57.378 58.100 -0.100 0.000 1.094 124 Y CB 1.781 40.181 38.460 -0.099 0.000 1.210 124 Y HN 0.614 nan 8.280 nan 0.000 0.456 125 E N 3.718 123.954 120.200 0.060 0.000 2.129 125 E HA 0.350 4.700 4.350 -0.000 0.000 0.268 125 E C -1.451 175.184 176.600 0.058 0.000 0.900 125 E CA -0.272 56.151 56.400 0.039 0.000 0.755 125 E CB 0.535 30.231 29.700 -0.006 0.000 1.117 125 E HN 0.898 nan 8.360 nan 0.000 0.410 126 N N 3.316 122.046 118.700 0.051 0.000 2.577 126 N HA 0.439 5.179 4.740 -0.000 0.000 0.285 126 N C -0.892 174.642 175.510 0.041 0.000 1.309 126 N CA -0.837 52.232 53.050 0.033 0.000 0.798 126 N CB 1.656 40.137 38.487 -0.010 0.000 1.463 126 N HN 0.301 nan 8.380 nan 0.000 0.518 127 L N 1.796 123.042 121.223 0.039 0.000 2.292 127 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 127 L C -1.307 175.644 176.870 0.135 0.000 1.065 127 L CA -0.335 54.548 54.840 0.073 0.000 0.806 127 L CB 0.436 42.527 42.059 0.052 0.000 1.175 127 L HN 0.521 nan 8.230 nan 0.000 0.431 128 Y N 3.512 123.807 120.300 -0.009 0.000 2.344 128 Y HA 0.423 4.973 4.550 -0.000 0.000 0.328 128 Y C 0.256 176.151 175.900 -0.008 0.000 1.067 128 Y CA -1.216 56.878 58.100 -0.010 0.000 1.247 128 Y CB 1.335 39.787 38.460 -0.014 0.000 1.113 128 Y HN 0.676 nan 8.280 nan 0.000 0.465 129 A N 3.565 126.514 122.820 0.215 0.000 2.667 129 A HA 0.040 4.360 4.320 -0.000 0.000 0.298 129 A C 1.613 179.209 177.584 0.020 0.000 1.483 129 A CA 1.573 53.628 52.037 0.031 0.000 0.738 129 A CB -1.975 16.944 19.000 -0.135 0.000 1.067 129 A HN 2.380 nan 8.150 nan 0.000 0.451 130 G N -1.453 107.378 108.800 0.051 0.000 2.180 130 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 130 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 130 G C 0.199 175.113 174.900 0.023 0.000 0.989 130 G CA 1.457 46.575 45.100 0.031 0.000 0.692 130 G HN 1.840 nan 8.290 nan 0.000 0.526 131 R N 0.134 120.653 120.500 0.032 0.000 2.494 131 R HA 0.521 4.861 4.340 -0.000 0.000 0.305 131 R C 0.002 176.333 176.300 0.050 0.000 0.959 131 R CA -0.821 55.292 56.100 0.022 0.000 0.864 131 R CB 0.787 31.080 30.300 -0.012 0.000 1.159 131 R HN 0.157 nan 8.270 nan 0.000 0.446 132 K N 3.247 123.668 120.400 0.034 0.000 2.350 132 K HA 0.213 4.533 4.320 -0.000 0.000 0.279 132 K C -1.283 175.342 176.600 0.041 0.000 1.027 132 K CA -0.154 56.155 56.287 0.036 0.000 0.969 132 K CB 0.630 33.141 32.500 0.018 0.000 0.954 132 K HN 0.578 nan 8.250 nan 0.000 0.474 133 C N 3.600 122.930 119.300 0.050 0.000 2.994 133 C HA 0.461 4.921 4.460 -0.000 0.000 0.305 133 C C -1.452 173.561 174.990 0.037 0.000 1.251 133 C CA -1.080 57.971 59.018 0.055 0.000 1.478 133 C CB 1.276 29.079 27.740 0.104 0.000 1.922 133 C HN 0.639 nan 8.230 nan 0.000 0.472 134 L N 2.600 123.840 121.223 0.027 0.000 2.296 134 L HA 0.657 4.997 4.340 -0.000 0.000 0.286 134 L C -0.516 176.365 176.870 0.018 0.000 1.023 134 L CA 0.043 54.891 54.840 0.014 0.000 0.812 134 L CB 1.077 43.135 42.059 -0.001 0.000 1.223 134 L HN 0.479 nan 8.230 nan 0.000 0.421 135 L N 5.544 126.782 121.223 0.025 0.000 2.319 135 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 135 L C -0.513 176.358 176.870 0.002 0.000 1.005 135 L CA -0.352 54.490 54.840 0.004 0.000 0.828 135 L CB 1.390 43.434 42.059 -0.025 0.000 1.227 135 L HN 0.433 nan 8.230 nan 0.000 0.415 136 I N 3.911 124.464 120.570 -0.028 0.000 2.315 136 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 136 I C -0.209 175.861 176.117 -0.079 0.000 1.006 136 I CA -0.690 60.579 61.300 -0.052 0.000 1.265 136 I CB 1.796 39.766 38.000 -0.049 0.000 1.387 136 I HN 0.220 nan 8.210 nan 0.000 0.475 137 V N 7.725 127.573 119.914 -0.110 0.000 2.318 137 V HA 0.368 4.488 4.120 -0.000 0.000 0.271 137 V C 0.363 176.384 176.094 -0.121 0.000 1.030 137 V CA -0.418 61.780 62.300 -0.170 0.000 0.844 137 V CB 0.783 32.419 31.823 -0.311 0.000 1.015 137 V HN 0.703 nan 8.190 nan 0.000 0.460 138 M N 2.800 122.390 119.600 -0.017 0.000 2.762 138 M HA 0.731 5.211 4.480 -0.000 0.000 0.306 138 M C 0.087 176.545 176.300 0.262 0.000 1.223 138 M CA -0.842 54.491 55.300 0.056 0.000 0.896 138 M CB 1.584 34.205 32.600 0.034 0.000 1.684 138 M HN 0.638 nan 8.290 nan 0.000 0.491 139 E N 0.380 120.740 120.200 0.267 0.000 2.425 139 E HA 0.241 4.591 4.350 -0.000 0.000 0.258 139 E C -1.338 175.363 176.600 0.169 0.000 1.151 139 E CA -0.773 55.810 56.400 0.306 0.000 0.958 139 E CB 1.171 30.983 29.700 0.187 0.000 0.968 139 E HN 0.697 nan 8.360 nan 0.000 0.451 140 C N 3.438 122.776 119.300 0.063 0.000 2.319 140 C HA 0.432 4.892 4.460 -0.000 0.000 0.323 140 C C -0.462 174.534 174.990 0.011 0.000 1.277 140 C CA -0.668 58.357 59.018 0.011 0.000 1.517 140 C CB -1.002 26.683 27.740 -0.093 0.000 2.206 140 C HN 0.691 nan 8.230 nan 0.000 0.486 141 L N 6.721 127.964 121.223 0.033 0.000 2.360 141 L HA 0.340 4.680 4.340 -0.000 0.000 0.265 141 L C 0.517 177.415 176.870 0.047 0.000 1.066 141 L CA -0.200 54.667 54.840 0.046 0.000 0.929 141 L CB 0.692 42.784 42.059 0.055 0.000 1.306 141 L HN 0.673 nan 8.230 nan 0.000 0.434 142 D N 1.404 121.826 120.400 0.037 0.000 2.218 142 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 142 D C 2.071 178.403 176.300 0.053 0.000 0.976 142 D CA 1.028 55.048 54.000 0.033 0.000 0.853 142 D CB 0.101 40.913 40.800 0.020 0.000 0.939 142 D HN 0.594 nan 8.370 nan 0.000 0.481 143 G N -0.377 108.475 108.800 0.087 0.000 2.708 143 G HA2 0.244 4.204 3.960 -0.000 0.000 0.210 143 G HA3 0.244 4.204 3.960 -0.000 0.000 0.210 143 G C 1.046 176.026 174.900 0.134 0.000 1.141 143 G CA 0.348 45.516 45.100 0.112 0.000 0.788 143 G HN 0.583 nan 8.290 nan 0.000 0.531 144 G N 0.150 109.011 108.800 0.102 0.000 2.633 144 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 144 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 144 G C -0.046 174.915 174.900 0.102 0.000 1.310 144 G CA -0.051 45.099 45.100 0.084 0.000 0.914 144 G HN 0.562 nan 8.290 nan 0.000 0.569 145 E N -0.127 120.117 120.200 0.073 0.000 2.349 145 E HA 0.359 4.709 4.350 -0.000 0.000 0.265 145 E C 1.497 178.112 176.600 0.025 0.000 1.064 145 E CA -0.474 55.943 56.400 0.028 0.000 0.886 145 E CB 1.287 31.008 29.700 0.036 0.000 1.036 145 E HN 0.497 nan 8.360 nan 0.000 0.413 146 L N 1.721 122.861 121.223 -0.138 0.000 2.021 146 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 146 L C 1.705 178.458 176.870 -0.195 0.000 1.074 146 L CA 1.906 56.605 54.840 -0.233 0.000 0.760 146 L CB -0.565 41.125 42.059 -0.616 0.000 0.889 146 L HN 0.658 nan 8.230 nan 0.000 0.433 147 F N -1.149 118.821 119.950 0.033 0.000 2.234 147 F HA -0.110 4.417 4.527 -0.000 0.000 0.296 147 F C 2.439 178.232 175.800 -0.012 0.000 1.089 147 F CA 0.775 58.770 58.000 -0.009 0.000 1.343 147 F CB -0.445 38.554 39.000 -0.001 0.000 1.040 147 F HN 0.029 nan 8.300 nan 0.000 0.498 148 S N 0.272 116.077 115.700 0.174 0.000 2.374 148 S HA -0.285 4.185 4.470 -0.000 0.000 0.227 148 S C 1.899 176.534 174.600 0.058 0.000 1.037 148 S CA 1.545 59.808 58.200 0.103 0.000 1.024 148 S CB -0.433 62.817 63.200 0.084 0.000 0.861 148 S HN 0.237 nan 8.310 nan 0.000 0.456 149 R N 0.858 121.387 120.500 0.048 0.000 2.073 149 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 149 R C 1.960 178.225 176.300 -0.059 0.000 1.134 149 R CA 1.214 57.299 56.100 -0.024 0.000 0.952 149 R CB -0.632 29.620 30.300 -0.080 0.000 0.850 149 R HN 0.297 nan 8.270 nan 0.000 0.433 150 I N 0.949 121.477 120.570 -0.071 0.000 2.142 150 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 150 I C 2.450 178.507 176.117 -0.099 0.000 1.078 150 I CA 1.627 62.813 61.300 -0.190 0.000 1.343 150 I CB -0.653 37.135 38.000 -0.353 0.000 1.046 150 I HN 0.344 nan 8.210 nan 0.000 0.405 151 Q N 0.149 119.931 119.800 -0.030 0.000 2.439 151 Q HA -0.191 4.149 4.340 -0.000 0.000 0.211 151 Q C 0.231 176.230 176.000 -0.001 0.000 0.978 151 Q CA 1.096 56.896 55.803 -0.006 0.000 0.897 151 Q CB -0.014 28.741 28.738 0.028 0.000 0.956 151 Q HN 0.501 nan 8.270 nan 0.000 0.483 152 D N -0.324 120.071 120.400 -0.009 0.000 2.463 152 D HA 0.112 4.752 4.640 -0.000 0.000 0.224 152 D C 0.741 177.032 176.300 -0.014 0.000 1.174 152 D CA -0.073 53.923 54.000 -0.007 0.000 0.829 152 D CB 0.364 41.161 40.800 -0.005 0.000 0.993 152 D HN 0.226 nan 8.370 nan 0.000 0.497 153 R N 0.081 120.571 120.500 -0.015 0.000 1.991 153 R HA 0.199 4.539 4.340 -0.000 0.000 0.205 153 R C 1.634 177.934 176.300 0.001 0.000 1.356 153 R CA 0.877 56.974 56.100 -0.006 0.000 1.066 153 R CB -0.501 29.804 30.300 0.009 0.000 0.854 153 R HN 0.112 nan 8.270 nan 0.000 0.487 154 G N 0.757 109.561 108.800 0.006 0.000 2.238 154 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.270 154 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.270 154 G C 0.507 175.409 174.900 0.002 0.000 0.977 154 G CA 1.294 46.397 45.100 0.005 0.000 0.639 154 G HN 0.494 nan 8.290 nan 0.000 0.544 155 D N -0.912 119.490 120.400 0.003 0.000 2.469 155 D HA 0.365 5.005 4.640 -0.000 0.000 0.213 155 D C 1.951 178.251 176.300 0.000 0.000 1.135 155 D CA 0.747 54.747 54.000 -0.001 0.000 0.834 155 D CB 0.391 41.190 40.800 -0.002 0.000 1.009 155 D HN 0.489 nan 8.370 nan 0.000 0.507 156 Q N 0.281 120.086 119.800 0.008 0.000 2.505 156 Q HA 0.764 5.104 4.340 -0.000 0.000 0.184 156 Q C -0.456 175.551 176.000 0.011 0.000 0.878 156 Q CA 0.343 56.152 55.803 0.010 0.000 0.811 156 Q CB 0.697 29.448 28.738 0.022 0.000 1.118 156 Q HN 0.048 nan 8.270 nan 0.000 0.605 157 A N -0.071 122.772 122.820 0.038 0.000 2.447 157 A HA 0.302 4.622 4.320 -0.000 0.000 0.348 157 A C -1.976 175.677 177.584 0.114 0.000 0.760 157 A CA -0.820 51.244 52.037 0.045 0.000 0.569 157 A CB -0.775 18.220 19.000 -0.008 0.000 1.592 157 A HN 0.346 nan 8.150 nan 0.000 0.368 158 F N 3.235 123.163 119.950 -0.036 0.000 2.325 158 F HA 0.587 5.114 4.527 -0.000 0.000 0.369 158 F C 0.986 176.772 175.800 -0.024 0.000 1.095 158 F CA 0.418 58.406 58.000 -0.020 0.000 1.082 158 F CB 1.130 40.129 39.000 -0.001 0.000 1.289 158 F HN 1.025 nan 8.300 nan 0.000 0.462 159 T N 0.919 115.209 114.554 -0.439 0.000 2.860 159 T HA 0.101 4.451 4.350 -0.000 0.000 0.299 159 T C 1.171 175.539 174.700 -0.554 0.000 1.045 159 T CA -0.149 61.715 62.100 -0.393 0.000 1.071 159 T CB 1.402 70.127 68.868 -0.239 0.000 0.985 159 T HN 0.875 nan 8.240 nan 0.000 0.537 160 E N 0.751 120.775 120.200 -0.293 0.000 2.070 160 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 160 E C 2.304 178.782 176.600 -0.203 0.000 1.004 160 E CA 1.367 57.676 56.400 -0.151 0.000 0.805 160 E CB -0.089 29.618 29.700 0.011 0.000 0.744 160 E HN 0.729 nan 8.360 nan 0.000 0.451 161 R N 0.480 120.831 120.500 -0.248 0.000 2.081 161 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 161 R C 2.051 178.170 176.300 -0.301 0.000 1.131 161 R CA 1.797 57.718 56.100 -0.297 0.000 0.960 161 R CB -0.107 30.063 30.300 -0.218 0.000 0.856 161 R HN 0.189 nan 8.270 nan 0.000 0.436 162 E N -0.141 119.873 120.200 -0.309 0.000 2.118 162 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 162 E C 1.822 178.337 176.600 -0.142 0.000 0.992 162 E CA 1.538 57.803 56.400 -0.225 0.000 0.804 162 E CB -0.067 29.473 29.700 -0.267 0.000 0.741 162 E HN 0.502 nan 8.360 nan 0.000 0.458 163 A N 0.251 122.901 122.820 -0.284 0.000 1.929 163 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 163 A C 2.193 179.761 177.584 -0.026 0.000 1.176 163 A CA 1.559 53.626 52.037 0.050 0.000 0.628 163 A CB -0.594 18.473 19.000 0.111 0.000 0.816 163 A HN 0.265 nan 8.150 nan 0.000 0.444 164 S N -0.143 115.324 115.700 -0.389 0.000 2.368 164 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 164 S C 1.830 176.203 174.600 -0.378 0.000 1.030 164 S CA 1.813 59.514 58.200 -0.832 0.000 0.999 164 S CB -0.393 61.961 63.200 -1.410 0.000 0.844 164 S HN 0.642 nan 8.310 nan 0.000 0.459 165 E N 0.575 120.622 120.200 -0.256 0.000 2.077 165 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 165 E C 2.072 178.634 176.600 -0.063 0.000 0.989 165 E CA 1.522 57.839 56.400 -0.138 0.000 0.800 165 E CB -0.278 29.368 29.700 -0.090 0.000 0.746 165 E HN 0.573 nan 8.360 nan 0.000 0.452 166 I N 0.695 121.267 120.570 0.004 0.000 2.076 166 I HA -0.318 3.852 4.170 -0.000 0.000 0.237 166 I C 2.409 178.530 176.117 0.006 0.000 1.059 166 I CA 0.976 62.299 61.300 0.037 0.000 1.317 166 I CB -0.276 37.807 38.000 0.138 0.000 1.037 166 I HN 0.209 nan 8.210 nan 0.000 0.398 167 M N 0.337 119.984 119.600 0.079 0.000 2.202 167 M HA -0.248 4.232 4.480 -0.000 0.000 0.262 167 M C 2.236 178.631 176.300 0.158 0.000 1.063 167 M CA 1.664 57.064 55.300 0.167 0.000 1.097 167 M CB -1.259 31.555 32.600 0.356 0.000 1.382 167 M HN 0.203 nan 8.290 nan 0.000 0.413 168 K N 0.767 121.192 120.400 0.042 0.000 2.020 168 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 168 K C 2.149 178.716 176.600 -0.055 0.000 1.050 168 K CA 2.297 58.594 56.287 0.016 0.000 0.929 168 K CB -0.106 32.354 32.500 -0.066 0.000 0.714 168 K HN 0.383 nan 8.250 nan 0.000 0.443 169 S N -0.073 115.511 115.700 -0.192 0.000 2.414 169 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 169 S C 2.000 176.325 174.600 -0.458 0.000 1.022 169 S CA 0.878 58.755 58.200 -0.539 0.000 0.958 169 S CB -0.454 62.263 63.200 -0.806 0.000 0.797 169 S HN 0.353 nan 8.310 nan 0.000 0.493 170 I N 2.477 122.906 120.570 -0.234 0.000 2.179 170 I HA -0.046 4.124 4.170 -0.000 0.000 0.242 170 I C 2.955 178.990 176.117 -0.137 0.000 1.088 170 I CA 1.204 62.397 61.300 -0.179 0.000 1.357 170 I CB -1.077 36.837 38.000 -0.143 0.000 1.051 170 I HN 0.473 nan 8.210 nan 0.000 0.409 171 G N 0.929 109.698 108.800 -0.052 0.000 2.476 171 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 171 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 171 G C 1.452 176.356 174.900 0.007 0.000 1.164 171 G CA 1.019 46.118 45.100 -0.002 0.000 0.768 171 G HN 0.496 nan 8.290 nan 0.000 0.560 172 E N 1.115 121.331 120.200 0.027 0.000 2.070 172 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 172 E C 2.891 179.558 176.600 0.112 0.000 1.004 172 E CA 1.100 57.560 56.400 0.099 0.000 0.805 172 E CB -0.508 29.305 29.700 0.188 0.000 0.744 172 E HN 0.431 nan 8.360 nan 0.000 0.451 173 A N 2.092 124.946 122.820 0.056 0.000 1.865 173 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 173 A C 2.300 179.902 177.584 0.030 0.000 1.191 173 A CA 1.440 53.516 52.037 0.064 0.000 0.623 173 A CB -0.503 18.500 19.000 0.006 0.000 0.826 173 A HN 0.126 nan 8.150 nan 0.000 0.444 174 I N 0.077 120.586 120.570 -0.102 0.000 2.179 174 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 174 I C 2.682 178.639 176.117 -0.267 0.000 1.088 174 I CA 2.059 63.202 61.300 -0.262 0.000 1.357 174 I CB -1.578 36.178 38.000 -0.406 0.000 1.051 174 I HN 0.655 nan 8.210 nan 0.000 0.409 175 Q N 0.457 120.188 119.800 -0.114 0.000 2.061 175 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 175 Q C 2.497 178.528 176.000 0.052 0.000 0.984 175 Q CA 2.084 57.871 55.803 -0.027 0.000 0.846 175 Q CB -0.555 28.214 28.738 0.052 0.000 0.902 175 Q HN 0.488 nan 8.270 nan 0.000 0.421 176 Y N 0.747 121.054 120.300 0.011 0.000 2.030 176 Y HA -0.323 4.227 4.550 -0.000 0.000 0.274 176 Y C 1.955 177.899 175.900 0.073 0.000 1.153 176 Y CA 2.194 60.320 58.100 0.042 0.000 1.115 176 Y CB -0.377 38.111 38.460 0.047 0.000 0.969 176 Y HN 0.160 nan 8.280 nan 0.000 0.488 177 L N -0.573 120.844 121.223 0.324 0.000 1.976 177 L HA -0.418 3.922 4.340 -0.000 0.000 0.223 177 L C 2.502 179.531 176.870 0.266 0.000 1.081 177 L CA 2.255 57.276 54.840 0.302 0.000 0.784 177 L CB -1.063 41.181 42.059 0.308 0.000 0.896 177 L HN 0.471 nan 8.230 nan 0.000 0.438 178 H N -1.219 117.893 119.070 0.069 0.000 2.387 178 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 178 H C 2.497 177.827 175.328 0.005 0.000 1.090 178 H CA 1.133 57.206 56.048 0.041 0.000 1.332 178 H CB 0.064 29.850 29.762 0.041 0.000 1.386 178 H HN 0.456 nan 8.280 nan 0.000 0.516 179 S N 1.384 117.140 115.700 0.094 0.000 2.474 179 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 179 S C 1.694 176.258 174.600 -0.061 0.000 0.997 179 S CA 0.766 58.962 58.200 -0.008 0.000 0.949 179 S CB -0.619 62.537 63.200 -0.074 0.000 0.766 179 S HN 0.569 nan 8.310 nan 0.000 0.517 180 I N -2.146 118.386 120.570 -0.064 0.000 3.914 180 I HA 0.468 4.638 4.170 -0.000 0.000 0.333 180 I C -0.141 175.990 176.117 0.024 0.000 1.449 180 I CA -0.567 60.705 61.300 -0.047 0.000 1.135 180 I CB -1.183 36.766 38.000 -0.084 0.000 1.073 180 I HN 0.104 nan 8.210 nan 0.000 0.401 181 N N 1.394 120.119 118.700 0.041 0.000 2.815 181 N HA -0.111 4.629 4.740 -0.000 0.000 0.248 181 N C -0.651 174.890 175.510 0.051 0.000 1.110 181 N CA 0.330 53.399 53.050 0.032 0.000 0.699 181 N CB -0.914 37.582 38.487 0.016 0.000 1.040 181 N HN 0.493 nan 8.380 nan 0.000 0.555 182 I N 0.482 121.114 120.570 0.104 0.000 2.465 182 I HA 0.609 4.779 4.170 -0.000 0.000 0.291 182 I C 0.096 176.306 176.117 0.154 0.000 1.014 182 I CA -0.735 60.647 61.300 0.136 0.000 1.093 182 I CB 1.792 39.922 38.000 0.216 0.000 1.267 182 I HN 0.090 nan 8.210 nan 0.000 0.431 183 A N 4.612 127.483 122.820 0.084 0.000 2.292 183 A HA 0.329 4.649 4.320 -0.000 0.000 0.319 183 A C 0.442 178.107 177.584 0.136 0.000 1.206 183 A CA -0.351 51.738 52.037 0.086 0.000 0.835 183 A CB 0.469 19.457 19.000 -0.021 0.000 1.164 183 A HN 0.907 nan 8.150 nan 0.000 0.505 184 H N 2.203 121.313 119.070 0.067 0.000 2.370 184 H HA 0.039 4.595 4.556 -0.000 0.000 0.304 184 H C 0.491 175.793 175.328 -0.044 0.000 1.055 184 H CA 1.624 57.630 56.048 -0.069 0.000 1.373 184 H CB 0.053 29.715 29.762 -0.167 0.000 1.423 184 H HN 0.886 nan 8.280 nan 0.000 0.533 185 R N 0.121 120.755 120.500 0.223 0.000 3.989 185 R HA -0.185 4.155 4.340 -0.000 0.000 0.377 185 R C -0.681 175.684 176.300 0.109 0.000 1.158 185 R CA 1.145 57.312 56.100 0.113 0.000 1.035 185 R CB -1.865 28.457 30.300 0.035 0.000 1.557 185 R HN 0.413 nan 8.270 nan 0.000 0.551 186 D N -0.175 120.427 120.400 0.335 0.000 3.216 186 D HA 0.122 4.762 4.640 -0.000 0.000 0.348 186 D C -0.708 175.747 176.300 0.258 0.000 1.407 186 D CA -0.147 53.998 54.000 0.242 0.000 0.744 186 D CB 0.740 41.735 40.800 0.325 0.000 1.264 186 D HN -0.028 nan 8.370 nan 0.000 0.543 187 V N 3.294 123.258 119.914 0.082 0.000 2.229 187 V HA 0.169 4.289 4.120 -0.000 0.000 0.245 187 V C 0.541 176.618 176.094 -0.029 0.000 1.243 187 V CA 0.169 62.385 62.300 -0.140 0.000 1.176 187 V CB -0.634 31.070 31.823 -0.198 0.000 1.323 187 V HN 0.188 nan 8.190 nan 0.000 0.499 188 K N 3.483 123.889 120.400 0.008 0.000 2.281 188 K HA 0.638 4.958 4.320 -0.000 0.000 0.242 188 K C -2.376 174.240 176.600 0.027 0.000 0.971 188 K CA -2.074 54.243 56.287 0.050 0.000 0.834 188 K CB 1.539 34.092 32.500 0.088 0.000 1.181 188 K HN -0.095 nan 8.250 nan 0.000 0.435 189 P HA -0.304 nan 4.420 nan 0.000 0.222 189 P C 0.587 177.890 177.300 0.005 0.000 1.147 189 P CA 1.833 64.964 63.100 0.051 0.000 0.958 189 P CB 0.044 31.935 31.700 0.318 0.000 0.788 190 E N -1.248 118.996 120.200 0.073 0.000 2.233 190 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 190 E C 1.036 177.653 176.600 0.028 0.000 1.004 190 E CA 1.483 57.920 56.400 0.062 0.000 0.819 190 E CB -1.028 28.724 29.700 0.087 0.000 0.738 190 E HN 0.534 nan 8.360 nan 0.000 0.478 191 N N -0.547 118.157 118.700 0.007 0.000 2.238 191 N HA 0.181 4.921 4.740 -0.000 0.000 0.222 191 N C -0.832 174.637 175.510 -0.068 0.000 1.133 191 N CA -0.185 52.863 53.050 -0.003 0.000 0.854 191 N CB 0.541 39.043 38.487 0.024 0.000 1.041 191 N HN -0.002 nan 8.380 nan 0.000 0.510 192 L N 2.125 123.277 121.223 -0.119 0.000 2.295 192 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 192 L C -0.661 176.079 176.870 -0.217 0.000 1.018 192 L CA -0.376 54.346 54.840 -0.197 0.000 0.841 192 L CB 0.913 42.809 42.059 -0.271 0.000 1.218 192 L HN -0.079 nan 8.230 nan 0.000 0.424 193 L N 1.879 122.989 121.223 -0.188 0.000 2.309 193 L HA 0.572 4.912 4.340 -0.000 0.000 0.261 193 L C -1.086 175.665 176.870 -0.198 0.000 1.021 193 L CA -0.993 53.770 54.840 -0.128 0.000 0.823 193 L CB 2.000 44.050 42.059 -0.015 0.000 1.366 193 L HN 0.295 nan 8.230 nan 0.000 0.423 194 Y N -0.645 119.647 120.300 -0.012 0.000 2.387 194 Y HA 0.174 4.724 4.550 -0.000 0.000 0.336 194 Y C 1.591 177.494 175.900 0.005 0.000 1.067 194 Y CA -0.278 57.820 58.100 -0.004 0.000 1.114 194 Y CB 2.049 40.501 38.460 -0.013 0.000 1.208 194 Y HN 0.730 nan 8.280 nan 0.000 0.458 195 T N -2.198 112.476 114.554 0.200 0.000 2.833 195 T HA 0.006 4.356 4.350 -0.000 0.000 0.269 195 T C 0.501 175.254 174.700 0.087 0.000 1.054 195 T CA 1.281 63.447 62.100 0.110 0.000 1.135 195 T CB -0.250 68.669 68.868 0.084 0.000 0.869 195 T HN 0.550 nan 8.240 nan 0.000 0.466 196 S N -0.951 114.810 115.700 0.101 0.000 2.727 196 S HA 0.591 5.061 4.470 -0.000 0.000 0.278 196 S C -0.004 174.596 174.600 -0.001 0.000 1.186 196 S CA -1.127 57.098 58.200 0.041 0.000 0.836 196 S CB 1.976 65.187 63.200 0.019 0.000 1.186 196 S HN 0.032 nan 8.310 nan 0.000 0.499 197 K N 0.081 120.466 120.400 -0.025 0.000 2.166 197 K HA 0.282 4.602 4.320 -0.000 0.000 0.201 197 K C 0.195 176.744 176.600 -0.085 0.000 1.052 197 K CA 0.028 56.277 56.287 -0.063 0.000 0.969 197 K CB -0.112 32.366 32.500 -0.037 0.000 0.761 197 K HN 0.389 nan 8.250 nan 0.000 0.459 198 R N 1.561 122.029 120.500 -0.053 0.000 2.543 198 R HA -0.121 4.219 4.340 -0.000 0.000 0.280 198 R C -2.074 174.180 176.300 -0.077 0.000 0.885 198 R CA -0.320 55.751 56.100 -0.048 0.000 1.130 198 R CB -0.252 30.033 30.300 -0.024 0.000 0.871 198 R HN 0.104 nan 8.270 nan 0.000 0.424 199 P HA -0.107 nan 4.420 nan 0.000 0.226 199 P C 0.189 177.453 177.300 -0.061 0.000 1.153 199 P CA 1.059 64.105 63.100 -0.089 0.000 0.777 199 P CB 0.051 31.716 31.700 -0.058 0.000 0.794 200 N N -0.559 118.124 118.700 -0.027 0.000 2.421 200 N HA 0.139 4.879 4.740 -0.000 0.000 0.201 200 N C 0.374 175.905 175.510 0.036 0.000 1.198 200 N CA -0.166 52.887 53.050 0.006 0.000 0.838 200 N CB -0.824 37.667 38.487 0.008 0.000 1.011 200 N HN -0.014 nan 8.380 nan 0.000 0.463 201 A N 0.639 123.474 122.820 0.025 0.000 2.547 201 A HA 0.320 4.640 4.320 -0.000 0.000 0.233 201 A C 0.377 178.106 177.584 0.241 0.000 1.067 201 A CA -0.369 51.737 52.037 0.115 0.000 0.763 201 A CB -0.268 18.786 19.000 0.090 0.000 1.007 201 A HN 0.598 nan 8.150 nan 0.000 0.506 202 I N 0.599 121.308 120.570 0.232 0.000 2.525 202 I HA 0.669 4.839 4.170 -0.000 0.000 0.301 202 I C -0.662 175.558 176.117 0.172 0.000 0.992 202 I CA -0.884 60.546 61.300 0.216 0.000 1.162 202 I CB 1.588 39.663 38.000 0.125 0.000 1.332 202 I HN 0.522 nan 8.210 nan 0.000 0.458 203 L N 6.410 127.662 121.223 0.048 0.000 2.275 203 L HA 0.606 4.946 4.340 -0.000 0.000 0.288 203 L C -0.786 176.017 176.870 -0.113 0.000 1.046 203 L CA 0.157 54.802 54.840 -0.325 0.000 0.805 203 L CB 0.564 42.317 42.059 -0.510 0.000 1.193 203 L HN 0.732 nan 8.230 nan 0.000 0.426 204 K N 4.404 124.721 120.400 -0.138 0.000 2.318 204 K HA 0.525 4.845 4.320 -0.000 0.000 0.249 204 K C -1.459 175.108 176.600 -0.056 0.000 0.942 204 K CA -0.986 55.283 56.287 -0.030 0.000 0.808 204 K CB 2.168 34.681 32.500 0.022 0.000 1.189 204 K HN 0.437 nan 8.250 nan 0.000 0.428 205 L N 2.325 123.533 121.223 -0.024 0.000 2.331 205 L HA 0.354 4.694 4.340 -0.000 0.000 0.278 205 L C -0.256 176.654 176.870 0.067 0.000 1.106 205 L CA 0.727 55.536 54.840 -0.052 0.000 0.824 205 L CB 0.866 42.851 42.059 -0.123 0.000 1.142 205 L HN 0.863 nan 8.230 nan 0.000 0.443 206 T N 0.502 115.097 114.554 0.069 0.000 2.888 206 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 206 T C -0.756 174.049 174.700 0.175 0.000 1.063 206 T CA -0.698 61.515 62.100 0.188 0.000 1.010 206 T CB 1.407 70.374 68.868 0.165 0.000 1.214 206 T HN 0.702 nan 8.240 nan 0.000 0.533 207 D N -0.502 120.039 120.400 0.236 0.000 4.874 207 D HA -0.147 4.493 4.640 -0.000 0.000 0.228 207 D C -1.015 175.193 176.300 -0.153 0.000 1.423 207 D CA 0.119 54.200 54.000 0.134 0.000 1.130 207 D CB -1.070 39.795 40.800 0.108 0.000 0.564 207 D HN 0.564 nan 8.370 nan 0.000 0.272 208 F N 1.254 121.116 119.950 -0.147 0.000 2.698 208 F HA 0.376 4.903 4.527 -0.000 0.000 0.304 208 F C 2.185 177.870 175.800 -0.191 0.000 1.108 208 F CA 0.183 58.037 58.000 -0.244 0.000 1.263 208 F CB 0.801 39.687 39.000 -0.189 0.000 1.013 208 F HN 0.420 nan 8.300 nan 0.000 0.532 209 G N -0.382 108.342 108.800 -0.127 0.000 2.501 209 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 209 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 209 G C 0.996 175.604 174.900 -0.486 0.000 1.114 209 G CA 0.950 45.856 45.100 -0.322 0.000 0.757 209 G HN 0.331 nan 8.290 nan 0.000 0.559 210 F N 0.428 120.308 119.950 -0.116 0.000 2.724 210 F HA 0.591 5.118 4.527 -0.000 0.000 0.310 210 F C 1.310 177.029 175.800 -0.134 0.000 1.107 210 F CA -1.166 56.771 58.000 -0.104 0.000 1.218 210 F CB 0.191 39.132 39.000 -0.098 0.000 1.042 210 F HN 0.165 nan 8.300 nan 0.000 0.540 211 A N 1.166 123.967 122.820 -0.031 0.000 2.406 211 A HA 0.508 4.828 4.320 -0.000 0.000 0.243 211 A C 0.208 177.832 177.584 0.066 0.000 1.082 211 A CA 0.015 52.043 52.037 -0.015 0.000 0.786 211 A CB 0.490 19.524 19.000 0.057 0.000 1.029 211 A HN 0.245 nan 8.150 nan 0.000 0.495 212 K N 0.771 121.213 120.400 0.070 0.000 2.557 212 K HA 0.242 4.562 4.320 -0.000 0.000 0.257 212 K C -1.084 175.546 176.600 0.050 0.000 0.933 212 K CA -0.359 55.961 56.287 0.054 0.000 0.820 212 K CB 1.492 34.012 32.500 0.034 0.000 1.330 212 K HN 0.878 nan 8.250 nan 0.000 0.432 213 E N 0.824 121.050 120.200 0.044 0.000 2.398 213 E HA -0.014 4.336 4.350 -0.000 0.000 0.263 213 E C 0.750 177.353 176.600 0.006 0.000 1.046 213 E CA 0.361 56.781 56.400 0.033 0.000 0.908 213 E CB 0.944 30.662 29.700 0.031 0.000 0.963 213 E HN 0.693 nan 8.360 nan 0.000 0.431 214 T N -2.031 112.520 114.554 -0.004 0.000 2.971 214 T HA -0.014 4.336 4.350 -0.000 0.000 0.252 214 T C 1.076 175.761 174.700 -0.025 0.000 1.022 214 T CA 0.170 62.253 62.100 -0.029 0.000 0.980 214 T CB -0.122 68.715 68.868 -0.051 0.000 1.044 214 T HN 0.565 nan 8.240 nan 0.000 0.501 225 Y N 1.938 122.203 120.300 -0.059 0.000 3.188 225 Y HA 0.346 4.896 4.550 -0.000 0.000 0.332 225 Y C 0.318 176.145 175.900 -0.122 0.000 0.953 225 Y CA 0.227 58.274 58.100 -0.087 0.000 1.173 225 Y CB -1.186 37.242 38.460 -0.053 0.000 1.392 225 Y HN 0.598 nan 8.280 nan 0.000 0.548 226 T N 3.684 118.353 114.554 0.192 0.000 3.350 226 T HA 0.446 4.796 4.350 -0.000 0.000 0.246 226 T C -1.899 172.812 174.700 0.019 0.000 1.284 226 T CA -0.739 61.418 62.100 0.096 0.000 1.329 226 T CB 0.190 69.173 68.868 0.191 0.000 1.033 226 T HN 0.235 nan 8.240 nan 0.000 0.632 227 P HA 0.203 nan 4.420 nan 0.000 0.268 227 P C 0.705 177.900 177.300 -0.176 0.000 1.248 227 P CA -0.064 62.957 63.100 -0.131 0.000 0.851 227 P CB 0.050 31.668 31.700 -0.138 0.000 1.238 228 Y N 0.231 120.343 120.300 -0.312 0.000 2.181 228 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 228 Y C 1.675 177.253 175.900 -0.536 0.000 1.179 228 Y CA 1.402 59.142 58.100 -0.600 0.000 1.179 228 Y CB -1.732 36.100 38.460 -1.046 0.000 0.973 228 Y HN 0.064 nan 8.280 nan 0.000 0.519 229 Y N -2.289 118.115 120.300 0.173 0.000 2.467 229 Y HA 0.366 4.916 4.550 -0.000 0.000 0.250 229 Y C 0.694 176.635 175.900 0.069 0.000 1.155 229 Y CA -0.992 57.176 58.100 0.113 0.000 1.249 229 Y CB -0.388 38.136 38.460 0.107 0.000 1.146 229 Y HN -0.217 nan 8.280 nan 0.000 0.524 230 V N 2.077 122.098 119.914 0.178 0.000 2.572 230 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 230 V C 0.492 176.637 176.094 0.085 0.000 1.039 230 V CA -0.836 61.535 62.300 0.118 0.000 1.055 230 V CB 0.299 32.168 31.823 0.076 0.000 0.969 230 V HN 0.347 nan 8.190 nan 0.000 0.482 231 A N 9.050 131.915 122.820 0.075 0.000 2.425 231 A HA 0.505 4.825 4.320 -0.000 0.000 0.249 231 A C -0.941 176.671 177.584 0.046 0.000 1.084 231 A CA -0.918 51.155 52.037 0.061 0.000 0.781 231 A CB 0.144 19.178 19.000 0.056 0.000 1.019 231 A HN 0.783 nan 8.150 nan 0.000 0.490 232 P HA -0.255 nan 4.420 nan 0.000 0.216 232 P C 1.063 178.382 177.300 0.031 0.000 1.150 232 P CA 1.779 64.900 63.100 0.035 0.000 0.843 232 P CB 0.010 31.734 31.700 0.039 0.000 0.787 233 E N 0.227 120.448 120.200 0.034 0.000 2.204 233 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 233 E C 1.808 178.422 176.600 0.024 0.000 0.990 233 E CA 1.089 57.508 56.400 0.031 0.000 0.821 233 E CB -1.064 28.657 29.700 0.036 0.000 0.750 233 E HN 0.106 nan 8.360 nan 0.000 0.477 234 V N 1.764 121.693 119.914 0.026 0.000 2.548 234 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 234 V C 1.956 178.057 176.094 0.012 0.000 1.055 234 V CA 0.925 63.237 62.300 0.020 0.000 1.065 234 V CB -0.455 31.384 31.823 0.025 0.000 0.681 234 V HN 0.241 nan 8.190 nan 0.000 0.462 235 L N 1.949 123.180 121.223 0.013 0.000 2.697 235 L HA 0.413 4.753 4.340 -0.000 0.000 0.239 235 L C 0.962 177.833 176.870 0.003 0.000 1.430 235 L CA 0.381 55.224 54.840 0.006 0.000 1.193 235 L CB -1.650 40.414 42.059 0.007 0.000 1.516 235 L HN 0.438 nan 8.230 nan 0.000 0.439 236 G N 0.542 109.342 108.800 0.001 0.000 2.733 236 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 236 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 236 G C -1.655 173.243 174.900 -0.004 0.000 1.373 236 G CA -0.815 44.283 45.100 -0.004 0.000 0.838 236 G HN 0.303 nan 8.290 nan 0.000 0.588 237 P HA -0.143 nan 4.420 nan 0.000 0.230 237 P C 0.858 178.142 177.300 -0.026 0.000 0.853 237 P CA 2.127 65.215 63.100 -0.020 0.000 1.096 237 P CB -0.254 31.428 31.700 -0.030 0.000 0.677 238 E N -0.863 119.312 120.200 -0.043 0.000 2.332 238 E HA -0.235 4.115 4.350 -0.000 0.000 0.162 238 E C -1.048 175.507 176.600 -0.075 0.000 1.637 238 E CA 0.811 57.177 56.400 -0.056 0.000 0.654 238 E CB -1.966 27.712 29.700 -0.037 0.000 1.072 238 E HN 0.279 nan 8.360 nan 0.000 0.336 239 K N 2.581 122.889 120.400 -0.152 0.000 2.276 239 K HA 0.180 4.500 4.320 -0.000 0.000 0.283 239 K C -0.294 176.077 176.600 -0.381 0.000 1.044 239 K CA -0.235 55.886 56.287 -0.277 0.000 0.944 239 K CB 0.282 32.505 32.500 -0.463 0.000 1.012 239 K HN 0.444 nan 8.250 nan 0.000 0.472 240 Y N 0.849 121.135 120.300 -0.023 0.000 2.974 240 Y HA -0.358 4.192 4.550 -0.000 0.000 0.269 240 Y C 0.155 176.032 175.900 -0.039 0.000 1.102 240 Y CA 0.069 58.153 58.100 -0.026 0.000 0.929 240 Y CB -0.729 37.721 38.460 -0.018 0.000 1.172 240 Y HN 0.680 nan 8.280 nan 0.000 0.356 241 D N 1.424 121.815 120.400 -0.016 0.000 2.403 241 D HA 0.003 4.643 4.640 -0.000 0.000 0.280 241 D C 1.217 177.480 176.300 -0.062 0.000 1.091 241 D CA 0.423 54.386 54.000 -0.062 0.000 0.884 241 D CB 0.393 41.133 40.800 -0.101 0.000 1.427 241 D HN 0.635 nan 8.370 nan 0.000 0.504 242 K N 0.562 120.890 120.400 -0.120 0.000 2.393 242 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 242 K C 1.627 178.225 176.600 -0.003 0.000 1.026 242 K CA 0.266 56.399 56.287 -0.257 0.000 1.064 242 K CB 0.544 32.582 32.500 -0.770 0.000 0.833 242 K HN -0.059 nan 8.250 nan 0.000 0.521 243 S N 1.077 116.808 115.700 0.051 0.000 2.515 243 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 243 S C 2.387 177.067 174.600 0.134 0.000 0.987 243 S CA 0.868 59.138 58.200 0.117 0.000 0.936 243 S CB -0.853 62.422 63.200 0.125 0.000 0.766 243 S HN 0.544 nan 8.310 nan 0.000 0.528 244 C N 0.893 120.254 119.300 0.102 0.000 2.485 244 C HA 0.121 4.581 4.460 -0.000 0.000 0.278 244 C C 2.086 177.169 174.990 0.156 0.000 1.356 244 C CA 0.157 59.238 59.018 0.105 0.000 1.747 244 C CB -1.053 26.697 27.740 0.016 0.000 2.001 244 C HN 0.294 nan 8.230 nan 0.000 0.501 245 D N 1.769 122.258 120.400 0.147 0.000 2.133 245 D HA -0.140 4.500 4.640 -0.000 0.000 0.192 245 D C 2.244 178.595 176.300 0.086 0.000 1.001 245 D CA 1.596 55.677 54.000 0.136 0.000 0.844 245 D CB -0.344 40.607 40.800 0.251 0.000 0.944 245 D HN 0.350 nan 8.370 nan 0.000 0.447 246 M N -0.478 119.194 119.600 0.120 0.000 2.108 246 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 246 M C 2.124 178.482 176.300 0.097 0.000 1.066 246 M CA 0.944 56.279 55.300 0.057 0.000 1.107 246 M CB -1.444 31.215 32.600 0.099 0.000 1.356 246 M HN 0.368 nan 8.290 nan 0.000 0.406 247 W N 1.418 122.710 121.300 -0.012 0.000 2.333 247 W HA -0.196 4.464 4.660 -0.000 0.000 0.316 247 W C 2.110 178.618 176.519 -0.019 0.000 1.215 247 W CA 2.042 59.378 57.345 -0.016 0.000 1.278 247 W CB -0.715 28.728 29.460 -0.028 0.000 1.154 247 W HN 0.256 nan 8.180 nan 0.000 0.486 248 S N 1.621 117.465 115.700 0.240 0.000 2.380 248 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 248 S C 1.736 176.322 174.600 -0.023 0.000 1.043 248 S CA 1.859 60.126 58.200 0.112 0.000 1.038 248 S CB -0.976 62.274 63.200 0.084 0.000 0.872 248 S HN 0.184 nan 8.310 nan 0.000 0.456 249 L N 1.737 122.918 121.223 -0.070 0.000 2.046 249 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 249 L C 2.505 179.329 176.870 -0.077 0.000 1.077 249 L CA 1.875 56.641 54.840 -0.123 0.000 0.747 249 L CB -1.565 40.319 42.059 -0.291 0.000 0.896 249 L HN 0.381 nan 8.230 nan 0.000 0.432 250 G N -1.484 107.235 108.800 -0.135 0.000 2.418 250 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 250 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 250 G C 1.587 176.403 174.900 -0.140 0.000 1.158 250 G CA 1.110 46.116 45.100 -0.156 0.000 0.771 250 G HN 0.311 nan 8.290 nan 0.000 0.545 251 V N 1.110 120.884 119.914 -0.233 0.000 2.295 251 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 251 V C 2.757 178.897 176.094 0.075 0.000 1.049 251 V CA 1.547 63.776 62.300 -0.119 0.000 1.024 251 V CB -0.444 31.328 31.823 -0.086 0.000 0.648 251 V HN 0.375 nan 8.190 nan 0.000 0.447 252 I N -0.755 119.871 120.570 0.094 0.000 2.286 252 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 252 I C 2.470 178.725 176.117 0.231 0.000 1.115 252 I CA 1.813 63.231 61.300 0.197 0.000 1.392 252 I CB -0.230 37.842 38.000 0.120 0.000 1.065 252 I HN 0.315 nan 8.210 nan 0.000 0.418 253 M N -0.361 119.346 119.600 0.178 0.000 2.099 253 M HA -0.282 4.198 4.480 -0.000 0.000 0.262 253 M C 2.442 178.868 176.300 0.210 0.000 1.067 253 M CA 1.907 57.328 55.300 0.203 0.000 1.124 253 M CB -0.316 32.389 32.600 0.175 0.000 1.353 253 M HN 0.170 nan 8.290 nan 0.000 0.410 254 Y N 1.092 121.456 120.300 0.105 0.000 2.040 254 Y HA -0.332 4.218 4.550 -0.000 0.000 0.275 254 Y C 1.932 177.883 175.900 0.084 0.000 1.171 254 Y CA 2.564 60.778 58.100 0.189 0.000 1.123 254 Y CB -0.406 38.081 38.460 0.045 0.000 0.963 254 Y HN 0.246 nan 8.280 nan 0.000 0.493 255 I N -0.576 120.139 120.570 0.241 0.000 2.315 255 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 255 I C 2.374 178.480 176.117 -0.018 0.000 1.117 255 I CA 1.079 62.397 61.300 0.030 0.000 1.404 255 I CB -0.402 37.561 38.000 -0.060 0.000 1.071 255 I HN 0.294 nan 8.210 nan 0.000 0.419 256 L N 0.096 121.426 121.223 0.178 0.000 2.131 256 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 256 L C 2.268 179.241 176.870 0.172 0.000 1.092 256 L CA 1.349 56.362 54.840 0.287 0.000 0.759 256 L CB -0.195 42.097 42.059 0.387 0.000 0.903 256 L HN 0.291 nan 8.230 nan 0.000 0.435 257 L N -1.392 119.793 121.223 -0.064 0.000 2.492 257 L HA -0.096 4.244 4.340 -0.000 0.000 0.223 257 L C 1.955 178.495 176.870 -0.550 0.000 1.132 257 L CA 0.422 55.078 54.840 -0.308 0.000 0.850 257 L CB -0.016 41.728 42.059 -0.526 0.000 0.966 257 L HN 0.531 nan 8.230 nan 0.000 0.454 258 C N -5.001 113.994 119.300 -0.508 0.000 4.263 258 C HA 0.637 5.097 4.460 -0.000 0.000 0.563 258 C C 1.483 176.297 174.990 -0.293 0.000 1.346 258 C CA 0.140 58.823 59.018 -0.558 0.000 2.528 258 C CB 0.682 27.847 27.740 -0.959 0.000 3.692 258 C HN 0.486 nan 8.230 nan 0.000 0.515 259 G N 0.719 109.348 108.800 -0.285 0.000 2.148 259 G HA2 0.017 3.977 3.960 -0.000 0.000 0.203 259 G HA3 0.017 3.977 3.960 -0.000 0.000 0.203 259 G C -0.411 174.456 174.900 -0.054 0.000 0.993 259 G CA 0.568 45.575 45.100 -0.156 0.000 0.661 259 G HN 1.752 nan 8.290 nan 0.000 0.518 260 Y N -2.214 118.041 120.300 -0.075 0.000 2.552 260 Y HA 0.775 5.325 4.550 -0.000 0.000 0.337 260 Y C -2.788 173.119 175.900 0.011 0.000 1.094 260 Y CA -2.998 55.009 58.100 -0.155 0.000 1.028 260 Y CB 0.667 38.917 38.460 -0.351 0.000 1.321 260 Y HN 0.048 nan 8.280 nan 0.000 0.456 261 P HA 0.072 nan 4.420 nan 0.000 0.269 261 P C -2.138 175.023 177.300 -0.232 0.000 1.215 261 P CA -1.165 61.934 63.100 -0.002 0.000 0.780 261 P CB 1.041 32.801 31.700 0.099 0.000 0.898 262 P HA -0.041 nan 4.420 nan 0.000 0.219 262 P C -0.095 176.611 177.300 -0.989 0.000 1.150 262 P CA 1.330 63.569 63.100 -1.435 0.000 0.814 262 P CB 0.086 30.655 31.700 -1.884 0.000 0.787 263 F N -0.318 119.530 119.950 -0.169 0.000 2.366 263 F HA 0.358 4.885 4.527 -0.000 0.000 0.366 263 F C 0.405 176.278 175.800 0.122 0.000 1.096 263 F CA -1.245 56.755 58.000 0.000 0.000 1.060 263 F CB 0.420 39.432 39.000 0.020 0.000 1.282 263 F HN -0.158 nan 8.300 nan 0.000 0.450 264 Y N 1.410 121.751 120.300 0.068 0.000 2.352 264 Y HA 0.336 4.886 4.550 -0.000 0.000 0.326 264 Y C 1.248 177.148 175.900 -0.000 0.000 1.166 264 Y CA -0.551 57.571 58.100 0.038 0.000 1.182 264 Y CB 1.480 39.947 38.460 0.011 0.000 1.216 264 Y HN 0.653 nan 8.280 nan 0.000 0.474 265 S N 2.075 117.651 115.700 -0.206 0.000 2.184 265 S HA 0.057 4.527 4.470 -0.000 0.000 0.202 265 S C 0.419 174.746 174.600 -0.455 0.000 1.373 265 S CA 1.432 59.404 58.200 -0.380 0.000 1.117 265 S CB -0.039 62.822 63.200 -0.566 0.000 0.715 265 S HN 0.989 nan 8.310 nan 0.000 0.427 266 N N -2.804 115.505 118.700 -0.651 0.000 2.460 266 N HA -0.043 4.697 4.740 -0.000 0.000 0.314 266 N C -1.453 173.924 175.510 -0.222 0.000 1.626 266 N CA 0.466 53.307 53.050 -0.349 0.000 3.220 266 N CB -0.336 38.045 38.487 -0.177 0.000 1.570 266 N HN 0.762 nan 8.380 nan 0.000 1.135 267 H N -1.584 117.441 119.070 -0.074 0.000 4.431 267 H HA 0.117 4.673 4.556 -0.000 0.000 0.264 267 H C 0.944 176.252 175.328 -0.034 0.000 0.586 267 H CA 1.574 57.592 56.048 -0.050 0.000 0.723 267 H CB -1.015 28.716 29.762 -0.053 0.000 1.080 267 H HN 0.686 nan 8.280 nan 0.000 0.306 268 G N -0.639 108.215 108.800 0.091 0.000 3.141 268 G HA2 0.358 4.318 3.960 -0.000 0.000 0.205 268 G HA3 0.358 4.318 3.960 -0.000 0.000 0.205 268 G C -0.036 174.876 174.900 0.020 0.000 1.924 268 G CA 0.499 45.625 45.100 0.043 0.000 1.573 268 G HN 1.848 nan 8.290 nan 0.000 0.591 269 L N -2.193 119.034 121.223 0.006 0.000 2.830 269 L HA 0.891 5.231 4.340 -0.000 0.000 0.259 269 L C 1.237 178.103 176.870 -0.006 0.000 0.926 269 L CA 1.122 55.961 54.840 -0.000 0.000 0.993 269 L CB 0.531 42.591 42.059 0.001 0.000 1.589 269 L HN 2.648 nan 8.230 nan 0.000 0.460 270 A N 0.414 123.229 122.820 -0.009 0.000 2.798 270 A HA 0.238 4.558 4.320 -0.000 0.000 0.282 270 A C 1.357 178.932 177.584 -0.014 0.000 1.464 270 A CA 3.264 55.296 52.037 -0.008 0.000 0.844 270 A CB -2.285 16.713 19.000 -0.004 0.000 1.006 270 A HN 2.930 nan 8.150 nan 0.000 0.577 271 I N -4.407 116.146 120.570 -0.029 0.000 4.983 271 I HA 0.634 4.804 4.170 -0.000 0.000 0.346 271 I C 1.658 177.713 176.117 -0.103 0.000 1.261 271 I CA 1.656 62.919 61.300 -0.061 0.000 1.406 271 I CB 0.006 37.968 38.000 -0.063 0.000 1.529 271 I HN 0.814 nan 8.210 nan 0.000 0.524 272 S N -0.733 114.927 115.700 -0.068 0.000 2.882 272 S HA 0.187 4.657 4.470 -0.000 0.000 0.258 272 S C -0.806 173.776 174.600 -0.031 0.000 1.081 272 S CA 1.248 59.410 58.200 -0.063 0.000 0.886 272 S CB 0.118 63.283 63.200 -0.057 0.000 0.855 272 S HN 0.514 nan 8.310 nan 0.000 0.467 273 P HA 0.077 nan 4.420 nan 0.000 0.217 273 P C 1.557 178.846 177.300 -0.019 0.000 1.151 273 P CA 1.381 64.469 63.100 -0.019 0.000 0.828 273 P CB -0.598 31.094 31.700 -0.013 0.000 0.788 274 G N 0.148 108.940 108.800 -0.014 0.000 2.403 274 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 274 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 274 G C 1.562 176.469 174.900 0.010 0.000 1.154 274 G CA 0.542 45.639 45.100 -0.004 0.000 0.784 274 G HN 0.146 nan 8.290 nan 0.000 0.538 275 M N 0.310 119.913 119.600 0.005 0.000 2.267 275 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 275 M C 2.236 178.546 176.300 0.018 0.000 1.063 275 M CA 1.368 56.690 55.300 0.037 0.000 1.090 275 M CB -0.247 32.355 32.600 0.004 0.000 1.392 275 M HN 0.238 nan 8.290 nan 0.000 0.422 276 K N -0.796 119.590 120.400 -0.022 0.000 2.262 276 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 276 K C 1.587 178.141 176.600 -0.077 0.000 1.049 276 K CA 1.507 57.757 56.287 -0.062 0.000 0.979 276 K CB 0.196 32.662 32.500 -0.057 0.000 0.773 276 K HN 0.463 nan 8.250 nan 0.000 0.474 277 T N -1.364 113.165 114.554 -0.041 0.000 3.009 277 T HA 0.059 4.409 4.350 -0.000 0.000 0.258 277 T C 1.790 176.485 174.700 -0.008 0.000 1.063 277 T CA 0.073 62.152 62.100 -0.036 0.000 1.139 277 T CB -0.079 68.777 68.868 -0.019 0.000 0.890 277 T HN 0.133 nan 8.240 nan 0.000 0.471 278 R N 0.718 121.244 120.500 0.043 0.000 2.119 278 R HA -0.061 4.279 4.340 -0.000 0.000 0.246 278 R C 2.302 178.675 176.300 0.122 0.000 1.146 278 R CA 1.723 57.917 56.100 0.157 0.000 0.962 278 R CB -0.688 29.770 30.300 0.263 0.000 0.863 278 R HN 0.442 nan 8.270 nan 0.000 0.442 279 I N -0.228 120.217 120.570 -0.208 0.000 2.252 279 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 279 I C 2.516 178.449 176.117 -0.307 0.000 1.102 279 I CA 0.942 61.858 61.300 -0.639 0.000 1.385 279 I CB -0.112 37.506 38.000 -0.637 0.000 1.064 279 I HN 0.004 nan 8.210 nan 0.000 0.414 280 R N 0.658 121.046 120.500 -0.187 0.000 2.073 280 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 280 R C 2.087 178.359 176.300 -0.046 0.000 1.134 280 R CA 1.553 57.573 56.100 -0.133 0.000 0.952 280 R CB -0.358 29.881 30.300 -0.102 0.000 0.850 280 R HN 0.204 nan 8.270 nan 0.000 0.433 281 M N -0.505 119.101 119.600 0.010 0.000 2.557 281 M HA 0.164 4.644 4.480 -0.000 0.000 0.259 281 M C 0.637 177.019 176.300 0.136 0.000 1.086 281 M CA 1.102 56.438 55.300 0.059 0.000 1.096 281 M CB -0.742 31.898 32.600 0.067 0.000 1.424 281 M HN 0.358 nan 8.290 nan 0.000 0.488 282 G N 3.563 112.489 108.800 0.209 0.000 2.372 282 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.297 282 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.297 282 G C -0.139 175.077 174.900 0.527 0.000 1.005 282 G CA 0.380 45.748 45.100 0.447 0.000 1.173 282 G HN 0.753 nan 8.290 nan 0.000 0.511 283 Q N -0.198 119.960 119.800 0.598 0.000 2.357 283 Q HA 0.749 5.089 4.340 -0.000 0.000 0.266 283 Q C -0.477 175.624 176.000 0.169 0.000 1.021 283 Q CA -1.251 54.727 55.803 0.292 0.000 0.784 283 Q CB 1.434 30.241 28.738 0.115 0.000 1.243 283 Q HN 1.095 nan 8.270 nan 0.000 0.465 284 Y N -0.647 119.462 120.300 -0.319 0.000 2.609 284 Y HA 0.628 5.178 4.550 -0.000 0.000 0.336 284 Y C -1.308 174.268 175.900 -0.540 0.000 1.129 284 Y CA -1.291 56.452 58.100 -0.595 0.000 1.040 284 Y CB 1.168 38.990 38.460 -1.065 0.000 1.310 284 Y HN 0.508 nan 8.280 nan 0.000 0.460 285 E N 1.235 121.145 120.200 -0.483 0.000 2.316 285 E HA 0.438 4.788 4.350 -0.000 0.000 0.258 285 E C -1.599 174.552 176.600 -0.747 0.000 0.952 285 E CA -0.958 55.112 56.400 -0.550 0.000 0.818 285 E CB 2.049 31.597 29.700 -0.253 0.000 1.260 285 E HN 0.706 nan 8.360 nan 0.000 0.416 286 F N 1.683 121.352 119.950 -0.468 0.000 2.434 286 F HA 0.238 4.765 4.527 -0.000 0.000 0.316 286 F C -1.923 173.653 175.800 -0.373 0.000 1.222 286 F CA -1.916 55.506 58.000 -0.963 0.000 1.207 286 F CB 1.044 39.486 39.000 -0.930 0.000 1.466 286 F HN -0.061 nan 8.300 nan 0.000 0.545 287 P HA 0.027 nan 4.420 nan 0.000 0.271 287 P C -0.396 177.109 177.300 0.342 0.000 1.216 287 P CA -0.129 63.086 63.100 0.191 0.000 0.771 287 P CB 0.805 32.609 31.700 0.174 0.000 0.864 288 N N 3.891 122.711 118.700 0.200 0.000 2.399 288 N HA 0.131 4.871 4.740 -0.000 0.000 0.250 288 N C -1.752 173.811 175.510 0.088 0.000 1.272 288 N CA -1.276 51.863 53.050 0.147 0.000 0.928 288 N CB -0.640 37.900 38.487 0.090 0.000 1.158 288 N HN 0.360 nan 8.380 nan 0.000 0.463 289 P HA 0.286 nan 4.420 nan 0.000 0.248 289 P C -0.096 177.113 177.300 -0.153 0.000 1.708 289 P CA 0.115 63.203 63.100 -0.019 0.000 1.062 289 P CB 0.404 32.098 31.700 -0.011 0.000 1.562 290 E N -0.748 119.364 120.200 -0.147 0.000 2.051 290 E HA -0.069 4.281 4.350 -0.000 0.000 0.189 290 E C 0.750 177.150 176.600 -0.333 0.000 0.979 290 E CA 1.356 57.527 56.400 -0.383 0.000 0.803 290 E CB -0.480 28.998 29.700 -0.370 0.000 0.761 290 E HN 0.324 nan 8.360 nan 0.000 0.451 291 W N 0.948 122.200 121.300 -0.079 0.000 3.003 291 W HA 0.088 4.748 4.660 -0.000 0.000 0.257 291 W C 2.088 178.559 176.519 -0.080 0.000 1.308 291 W CA 0.687 57.975 57.345 -0.095 0.000 1.529 291 W CB -0.282 29.150 29.460 -0.045 0.000 1.115 291 W HN 0.039 nan 8.180 nan 0.000 0.659 292 S N -0.078 115.696 115.700 0.123 0.000 2.420 292 S HA -0.196 4.274 4.470 -0.000 0.000 0.237 292 S C 1.270 175.890 174.600 0.033 0.000 1.023 292 S CA 1.348 59.592 58.200 0.073 0.000 0.991 292 S CB -0.191 63.040 63.200 0.052 0.000 0.792 292 S HN 0.181 nan 8.310 nan 0.000 0.488 293 E N 0.809 121.013 120.200 0.007 0.000 2.569 293 E HA 0.329 4.679 4.350 -0.000 0.000 0.205 293 E C -0.925 175.653 176.600 -0.036 0.000 1.006 293 E CA -0.073 56.321 56.400 -0.010 0.000 0.985 293 E CB 1.132 30.830 29.700 -0.003 0.000 1.060 293 E HN 0.355 nan 8.360 nan 0.000 0.460 294 V N 1.350 121.238 119.914 -0.043 0.000 2.347 294 V HA 0.150 4.270 4.120 -0.000 0.000 0.280 294 V C 0.557 176.600 176.094 -0.085 0.000 1.021 294 V CA -0.907 61.344 62.300 -0.082 0.000 0.847 294 V CB 1.489 33.236 31.823 -0.128 0.000 0.990 294 V HN 0.094 nan 8.190 nan 0.000 0.444 295 S N 2.917 118.568 115.700 -0.081 0.000 3.799 295 S HA -0.155 4.315 4.470 -0.000 0.000 0.454 295 S C 1.462 175.982 174.600 -0.133 0.000 1.130 295 S CA 0.482 58.631 58.200 -0.085 0.000 0.966 295 S CB 0.053 63.212 63.200 -0.069 0.000 0.680 295 S HN 0.937 nan 8.310 nan 0.000 0.496 296 E N 3.879 124.023 120.200 -0.094 0.000 2.171 296 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 296 E C 1.833 178.366 176.600 -0.111 0.000 0.997 296 E CA 2.282 58.620 56.400 -0.102 0.000 0.810 296 E CB -0.247 29.421 29.700 -0.055 0.000 0.738 296 E HN 0.919 nan 8.360 nan 0.000 0.467 297 E N -0.501 119.645 120.200 -0.090 0.000 2.110 297 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 297 E C 1.952 178.439 176.600 -0.189 0.000 0.988 297 E CA 1.515 57.877 56.400 -0.063 0.000 0.804 297 E CB -0.100 29.607 29.700 0.012 0.000 0.745 297 E HN 0.237 nan 8.360 nan 0.000 0.458 298 V N 1.334 121.029 119.914 -0.365 0.000 2.379 298 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 298 V C 2.346 178.175 176.094 -0.442 0.000 1.044 298 V CA 1.894 63.818 62.300 -0.628 0.000 1.036 298 V CB -0.359 30.975 31.823 -0.814 0.000 0.664 298 V HN 0.253 nan 8.190 nan 0.000 0.453 299 K N -0.768 119.389 120.400 -0.406 0.000 2.074 299 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 299 K C 2.110 178.595 176.600 -0.190 0.000 1.048 299 K CA 1.920 57.891 56.287 -0.526 0.000 0.926 299 K CB -0.315 31.822 32.500 -0.605 0.000 0.713 299 K HN 0.261 nan 8.250 nan 0.000 0.444 300 M N 0.853 120.379 119.600 -0.123 0.000 2.229 300 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 300 M C 1.840 178.144 176.300 0.006 0.000 1.063 300 M CA 1.061 56.353 55.300 -0.013 0.000 1.114 300 M CB -0.172 32.433 32.600 0.008 0.000 1.387 300 M HN 0.078 nan 8.290 nan 0.000 0.420 301 L N -0.318 120.853 121.223 -0.087 0.000 2.072 301 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 301 L C 2.022 178.881 176.870 -0.017 0.000 1.079 301 L CA 1.752 56.529 54.840 -0.107 0.000 0.752 301 L CB -0.636 41.190 42.059 -0.389 0.000 0.906 301 L HN 0.333 nan 8.230 nan 0.000 0.436 302 I N -0.981 119.581 120.570 -0.013 0.000 2.202 302 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 302 I C 2.612 178.821 176.117 0.152 0.000 1.091 302 I CA 0.957 62.313 61.300 0.092 0.000 1.368 302 I CB -0.455 37.670 38.000 0.208 0.000 1.058 302 I HN 0.256 nan 8.210 nan 0.000 0.410 303 R N 0.994 121.640 120.500 0.242 0.000 2.113 303 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 303 R C 1.922 178.322 176.300 0.167 0.000 1.142 303 R CA 2.185 58.441 56.100 0.261 0.000 0.953 303 R CB -0.562 29.873 30.300 0.225 0.000 0.860 303 R HN 0.523 nan 8.270 nan 0.000 0.438 304 N N -0.046 118.730 118.700 0.126 0.000 2.396 304 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 304 N C 1.548 177.128 175.510 0.117 0.000 1.028 304 N CA 0.437 53.560 53.050 0.120 0.000 0.893 304 N CB 0.112 38.674 38.487 0.124 0.000 0.967 304 N HN 0.167 nan 8.380 nan 0.000 0.440 305 L N 0.080 121.357 121.223 0.089 0.000 2.249 305 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 305 L C 1.121 177.987 176.870 -0.006 0.000 1.090 305 L CA 0.508 55.381 54.840 0.054 0.000 0.802 305 L CB 0.056 42.127 42.059 0.020 0.000 0.947 305 L HN 0.169 nan 8.230 nan 0.000 0.453 306 L N 0.342 121.519 121.223 -0.077 0.000 2.737 306 L HA 0.114 4.454 4.340 -0.000 0.000 0.236 306 L C 0.205 177.160 176.870 0.141 0.000 1.219 306 L CA -0.223 54.450 54.840 -0.278 0.000 1.021 306 L CB -0.245 41.472 42.059 -0.570 0.000 1.291 306 L HN 0.031 nan 8.230 nan 0.000 0.470 307 K N 0.600 121.133 120.400 0.221 0.000 2.412 307 K HA 0.056 4.376 4.320 -0.000 0.000 0.284 307 K C 1.242 178.031 176.600 0.315 0.000 1.046 307 K CA 0.112 56.546 56.287 0.245 0.000 0.999 307 K CB 1.264 33.862 32.500 0.163 0.000 0.941 307 K HN 0.036 nan 8.250 nan 0.000 0.474 308 T N 1.916 116.628 114.554 0.263 0.000 2.597 308 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 308 T C 0.587 175.301 174.700 0.023 0.000 1.053 308 T CA 1.589 63.769 62.100 0.133 0.000 1.165 308 T CB -0.123 68.797 68.868 0.087 0.000 0.863 308 T HN 0.593 nan 8.240 nan 0.000 0.427 309 E N 2.693 122.901 120.200 0.015 0.000 2.265 309 E HA 0.066 4.416 4.350 -0.000 0.000 0.272 309 E C -1.679 174.894 176.600 -0.046 0.000 1.067 309 E CA -2.067 54.302 56.400 -0.052 0.000 0.900 309 E CB 1.113 30.778 29.700 -0.058 0.000 1.017 309 E HN 0.105 nan 8.360 nan 0.000 0.431 310 P HA -0.191 nan 4.420 nan 0.000 0.218 310 P C 0.954 178.235 177.300 -0.032 0.000 1.148 310 P CA 1.646 64.720 63.100 -0.043 0.000 0.822 310 P CB -0.139 31.525 31.700 -0.060 0.000 0.784 311 T N -3.552 110.933 114.554 -0.115 0.000 3.007 311 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 311 T C 2.023 176.723 174.700 0.001 0.000 1.107 311 T CA 0.816 62.885 62.100 -0.051 0.000 1.118 311 T CB -0.743 68.071 68.868 -0.090 0.000 0.889 311 T HN 0.130 nan 8.240 nan 0.000 0.506 312 Q N 0.272 120.076 119.800 0.006 0.000 2.187 312 Q HA 0.154 4.494 4.340 -0.000 0.000 0.199 312 Q C 1.305 177.346 176.000 0.069 0.000 0.957 312 Q CA 0.244 56.069 55.803 0.037 0.000 0.857 312 Q CB 0.141 28.902 28.738 0.040 0.000 0.929 312 Q HN 0.477 nan 8.270 nan 0.000 0.453 313 R N 0.488 121.038 120.500 0.083 0.000 2.694 313 R HA 0.096 4.436 4.340 -0.000 0.000 0.268 313 R C -0.058 176.311 176.300 0.116 0.000 1.061 313 R CA -0.135 56.034 56.100 0.115 0.000 1.133 313 R CB 0.460 30.842 30.300 0.136 0.000 1.020 313 R HN 0.173 nan 8.270 nan 0.000 0.475 314 M N 1.890 121.571 119.600 0.134 0.000 2.248 314 M HA 0.020 4.500 4.480 -0.000 0.000 0.337 314 M C 0.126 176.518 176.300 0.153 0.000 1.121 314 M CA 0.273 55.665 55.300 0.152 0.000 1.155 314 M CB 0.874 33.592 32.600 0.197 0.000 1.514 314 M HN 0.736 nan 8.290 nan 0.000 0.452 315 T N 1.166 115.813 114.554 0.156 0.000 2.882 315 T HA 0.156 4.506 4.350 -0.000 0.000 0.287 315 T C 1.043 175.854 174.700 0.185 0.000 1.014 315 T CA -0.901 61.295 62.100 0.161 0.000 1.049 315 T CB 0.850 69.803 68.868 0.142 0.000 1.001 315 T HN 0.662 nan 8.240 nan 0.000 0.525 316 I N 2.050 122.716 120.570 0.159 0.000 2.315 316 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 316 I C 2.339 178.577 176.117 0.201 0.000 1.125 316 I CA 1.790 63.160 61.300 0.116 0.000 1.392 316 I CB -1.065 36.919 38.000 -0.025 0.000 1.065 316 I HN 0.938 nan 8.210 nan 0.000 0.424 317 T N -0.297 114.358 114.554 0.169 0.000 2.770 317 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 317 T C 1.752 176.551 174.700 0.167 0.000 1.039 317 T CA 1.394 63.583 62.100 0.148 0.000 1.142 317 T CB -0.284 68.651 68.868 0.112 0.000 0.868 317 T HN 0.415 nan 8.240 nan 0.000 0.435 318 E N 0.436 120.739 120.200 0.172 0.000 2.130 318 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 318 E C 1.779 178.517 176.600 0.229 0.000 0.998 318 E CA 1.034 57.537 56.400 0.171 0.000 0.806 318 E CB -0.322 29.476 29.700 0.162 0.000 0.738 318 E HN 0.469 nan 8.360 nan 0.000 0.459 319 F N 1.104 121.121 119.950 0.111 0.000 2.046 319 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 319 F C 2.166 178.044 175.800 0.129 0.000 1.123 319 F CA 1.435 59.505 58.000 0.117 0.000 1.199 319 F CB -0.018 39.027 39.000 0.075 0.000 0.972 319 F HN -0.041 nan 8.300 nan 0.000 0.474 320 M N 0.173 119.928 119.600 0.258 0.000 2.446 320 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 320 M C 1.334 177.660 176.300 0.043 0.000 1.066 320 M CA 1.136 56.504 55.300 0.113 0.000 1.087 320 M CB -1.413 31.284 32.600 0.162 0.000 1.406 320 M HN 0.317 nan 8.290 nan 0.000 0.459 321 N N -0.546 118.194 118.700 0.068 0.000 2.412 321 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 321 N C 0.400 175.927 175.510 0.028 0.000 1.101 321 N CA 0.094 53.168 53.050 0.041 0.000 0.881 321 N CB 0.111 38.623 38.487 0.041 0.000 0.969 321 N HN 0.369 nan 8.380 nan 0.000 0.459 322 H N 2.442 121.473 119.070 -0.065 0.000 3.004 322 H HA 0.043 4.599 4.556 -0.000 0.000 0.316 322 H C -1.524 173.778 175.328 -0.043 0.000 1.014 322 H CA -1.073 54.938 56.048 -0.063 0.000 1.454 322 H CB 1.527 31.215 29.762 -0.122 0.000 1.472 322 H HN -0.025 nan 8.280 nan 0.000 0.571 323 P HA -0.196 nan 4.420 nan 0.000 0.216 323 P C 1.429 178.861 177.300 0.221 0.000 1.154 323 P CA 1.475 64.621 63.100 0.076 0.000 0.865 323 P CB -0.195 31.495 31.700 -0.016 0.000 0.789 324 W N -0.534 120.919 121.300 0.256 0.000 2.374 324 W HA -0.094 4.566 4.660 -0.000 0.000 0.288 324 W C 1.920 178.398 176.519 -0.068 0.000 1.218 324 W CA 1.098 58.469 57.345 0.042 0.000 1.245 324 W CB -0.572 28.860 29.460 -0.046 0.000 1.126 324 W HN -0.167 nan 8.180 nan 0.000 0.545 325 I N -0.540 120.056 120.570 0.045 0.000 2.494 325 I HA -0.128 4.042 4.170 -0.000 0.000 0.250 325 I C 2.488 178.523 176.117 -0.136 0.000 1.112 325 I CA 1.031 62.224 61.300 -0.178 0.000 1.438 325 I CB -0.370 37.417 38.000 -0.355 0.000 1.111 325 I HN -0.094 nan 8.210 nan 0.000 0.431 326 M N -0.490 119.076 119.600 -0.056 0.000 2.319 326 M HA -0.142 4.338 4.480 -0.000 0.000 0.265 326 M C 0.687 176.949 176.300 -0.063 0.000 1.068 326 M CA 1.442 56.715 55.300 -0.045 0.000 1.118 326 M CB 0.247 32.838 32.600 -0.015 0.000 1.395 326 M HN 0.031 nan 8.290 nan 0.000 0.435 327 Q N -0.141 119.613 119.800 -0.078 0.000 2.526 327 Q HA 0.234 4.574 4.340 -0.000 0.000 0.353 327 Q C 1.129 177.026 176.000 -0.171 0.000 0.977 327 Q CA -0.088 55.658 55.803 -0.095 0.000 1.027 327 Q CB 0.051 28.751 28.738 -0.063 0.000 1.272 327 Q HN 0.312 nan 8.270 nan 0.000 0.420 328 S N -0.189 115.389 115.700 -0.203 0.000 2.414 328 S HA -0.339 4.131 4.470 -0.000 0.000 0.238 328 S C 1.899 176.369 174.600 -0.216 0.000 1.055 328 S CA 2.134 60.175 58.200 -0.265 0.000 1.174 328 S CB -0.491 62.594 63.200 -0.192 0.000 1.087 328 S HN 0.798 nan 8.310 nan 0.000 0.428 329 T N 1.849 116.319 114.554 -0.140 0.000 2.360 329 T HA -0.294 4.056 4.350 -0.000 0.000 0.226 329 T C 0.766 175.397 174.700 -0.114 0.000 1.465 329 T CA 2.344 64.379 62.100 -0.107 0.000 1.117 329 T CB -0.712 68.112 68.868 -0.073 0.000 0.844 329 T HN 0.536 nan 8.240 nan 0.000 0.424 330 K N 1.417 121.757 120.400 -0.100 0.000 3.100 330 K HA 0.465 4.785 4.320 -0.000 0.000 0.256 330 K C -0.467 176.079 176.600 -0.091 0.000 1.146 330 K CA -0.354 55.885 56.287 -0.080 0.000 1.233 330 K CB 0.279 32.747 32.500 -0.053 0.000 1.226 330 K HN 0.191 nan 8.250 nan 0.000 0.442 331 V N 3.009 122.835 119.914 -0.146 0.000 2.567 331 V HA 0.189 4.309 4.120 -0.000 0.000 0.289 331 V C -1.937 174.105 176.094 -0.087 0.000 1.049 331 V CA -2.407 59.807 62.300 -0.142 0.000 0.969 331 V CB 1.133 32.751 31.823 -0.342 0.000 0.995 331 V HN 0.320 nan 8.190 nan 0.000 0.471 332 P HA -0.044 nan 4.420 nan 0.000 0.261 332 P C 0.056 177.324 177.300 -0.054 0.000 1.173 332 P CA 0.200 63.285 63.100 -0.025 0.000 0.760 332 P CB 0.450 32.154 31.700 0.008 0.000 0.783 333 Q N 0.432 120.195 119.800 -0.062 0.000 2.518 333 Q HA -0.034 4.306 4.340 -0.000 0.000 0.217 333 Q C 0.813 176.764 176.000 -0.082 0.000 0.974 333 Q CA 0.580 56.336 55.803 -0.079 0.000 0.971 333 Q CB -0.766 27.934 28.738 -0.064 0.000 0.988 333 Q HN 0.526 nan 8.270 nan 0.000 0.536 334 T N 0.649 115.160 114.554 -0.071 0.000 2.888 334 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 334 T C -2.531 172.115 174.700 -0.090 0.000 1.001 334 T CA -1.548 60.513 62.100 -0.065 0.000 1.147 334 T CB 0.869 69.711 68.868 -0.043 0.000 0.931 334 T HN -0.080 nan 8.240 nan 0.000 0.541 335 P HA 0.226 nan 4.420 nan 0.000 0.266 335 P C -0.869 176.384 177.300 -0.078 0.000 1.215 335 P CA -0.417 62.632 63.100 -0.085 0.000 0.763 335 P CB 0.311 31.963 31.700 -0.080 0.000 0.806 336 L N 3.565 124.747 121.223 -0.069 0.000 2.334 336 L HA 0.325 4.665 4.340 -0.000 0.000 0.270 336 L C 1.516 178.398 176.870 0.019 0.000 1.018 336 L CA -0.307 54.527 54.840 -0.011 0.000 0.811 336 L CB 0.612 42.665 42.059 -0.010 0.000 1.271 336 L HN 0.421 nan 8.230 nan 0.000 0.443 337 H N -0.552 118.489 119.070 -0.048 0.000 2.502 337 H HA -0.030 4.526 4.556 -0.000 0.000 0.283 337 H C 1.401 176.736 175.328 0.012 0.000 1.015 337 H CA 1.264 57.300 56.048 -0.020 0.000 1.298 337 H CB 0.045 29.780 29.762 -0.044 0.000 1.411 337 H HN 0.758 nan 8.280 nan 0.000 0.556 338 T N -0.444 114.193 114.554 0.138 0.000 2.572 338 T HA -0.365 3.985 4.350 -0.000 0.000 0.258 338 T C 2.271 176.985 174.700 0.024 0.000 1.154 338 T CA 2.118 64.261 62.100 0.072 0.000 1.157 338 T CB -0.854 68.106 68.868 0.153 0.000 0.856 338 T HN 0.437 nan 8.240 nan 0.000 0.443 339 S N 0.951 116.668 115.700 0.027 0.000 2.370 339 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 339 S C 2.166 176.773 174.600 0.013 0.000 1.033 339 S CA 1.670 59.865 58.200 -0.009 0.000 1.011 339 S CB -0.210 62.993 63.200 0.005 0.000 0.852 339 S HN 0.569 nan 8.310 nan 0.000 0.457 340 R N 0.303 120.822 120.500 0.031 0.000 2.062 340 R HA 0.029 4.369 4.340 -0.000 0.000 0.231 340 R C 2.341 178.672 176.300 0.052 0.000 1.136 340 R CA 1.506 57.628 56.100 0.036 0.000 0.948 340 R CB -0.939 29.380 30.300 0.033 0.000 0.845 340 R HN 0.304 nan 8.270 nan 0.000 0.430 341 V N 1.416 121.376 119.914 0.076 0.000 2.332 341 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 341 V C 2.213 178.336 176.094 0.050 0.000 1.055 341 V CA 1.495 63.844 62.300 0.082 0.000 1.038 341 V CB -0.564 31.332 31.823 0.121 0.000 0.651 341 V HN 0.173 nan 8.190 nan 0.000 0.450 342 L N 0.134 121.367 121.223 0.016 0.000 2.051 342 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 342 L C 2.372 179.254 176.870 0.020 0.000 1.076 342 L CA 1.847 56.681 54.840 -0.009 0.000 0.758 342 L CB -1.119 40.916 42.059 -0.040 0.000 0.890 342 L HN 0.347 nan 8.230 nan 0.000 0.433 343 K N -0.500 119.915 120.400 0.026 0.000 2.360 343 K HA -0.156 4.164 4.320 -0.000 0.000 0.201 343 K C 0.146 176.770 176.600 0.039 0.000 1.046 343 K CA 0.558 56.864 56.287 0.031 0.000 0.940 343 K CB -0.120 32.396 32.500 0.028 0.000 0.748 343 K HN 0.265 nan 8.250 nan 0.000 0.465 344 E N 1.057 121.285 120.200 0.046 0.000 2.105 344 E HA 0.092 4.442 4.350 -0.000 0.000 0.285 344 E C -0.523 176.119 176.600 0.069 0.000 1.055 344 E CA 0.072 56.505 56.400 0.055 0.000 0.843 344 E CB 0.955 30.689 29.700 0.057 0.000 1.067 344 E HN 0.078 nan 8.360 nan 0.000 0.398 345 D N 1.600 122.040 120.400 0.066 0.000 4.604 345 D HA 0.191 4.830 4.640 -0.000 0.000 0.312 345 D C 0.609 176.946 176.300 0.063 0.000 1.721 345 D CA -0.430 53.617 54.000 0.077 0.000 0.977 345 D CB 0.357 41.201 40.800 0.074 0.000 1.490 345 D HN 0.055 nan 8.370 nan 0.000 0.681 346 K N 0.493 120.927 120.400 0.056 0.000 2.037 346 K HA 0.334 4.654 4.320 -0.000 0.000 0.224 346 K C 0.470 177.089 176.600 0.032 0.000 0.963 346 K CA 2.178 58.490 56.287 0.043 0.000 1.063 346 K CB -0.661 31.864 32.500 0.041 0.000 0.779 346 K HN 0.527 nan 8.250 nan 0.000 0.512 347 E N 0.000 120.217 120.200 0.028 0.000 2.725 347 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 347 E CA 0.000 nan 56.400 nan 0.000 0.976 347 E CB 0.000 nan 29.700 nan 0.000 0.812 347 E HN 0.000 nan 8.360 nan 0.000 0.440