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 2c0y_1_A DATA FIRST_RESID 3 DATA SEQUENCE LHKDPTLDHH WHLWKKTYGK QYKEKNEEAV RRLIWEKNLK FVMLHNLEHS DATA SEQUENCE MGMHSYDLGM NHLGDMTSEE VMSLMSSLRV PSQWQRNITY XXXXXXILPD DATA SEQUENCE SVDWREKGCV TEVKYQGScG AAWAFSAVGA LEAQLKLKTG KLVSLSAQNL DATA SEQUENCE VDcSTEKYGN KGcNGGFMTT AFQYIIDNKG IDSDASYPYK AMDQKcQYDS DATA SEQUENCE KYRAATCSKY TELPYGREDV LKEAVANKGP VSVGVDARHP SFFLYRSGVY DATA SEQUENCE YEPScTQNVN HGVLVVGYGD LNGKEYWLVK NSWGHNFGEE GYIRMARNKG DATA SEQUENCE NHcGIASFPS YPEI 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.698 176.870 -0.287 0.000 1.165 3 L CA 0.000 54.727 54.840 -0.188 0.000 0.813 3 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 4 H N 1.457 120.510 119.070 -0.029 0.000 2.469 4 H HA 0.580 5.136 4.556 0.001 0.000 0.342 4 H C -0.791 174.517 175.328 -0.034 0.000 1.115 4 H CA -0.608 55.422 56.048 -0.029 0.000 1.204 4 H CB 2.047 31.799 29.762 -0.017 0.000 1.492 4 H HN 0.572 nan 8.280 nan 0.000 0.499 5 K N 1.286 121.744 120.400 0.097 0.000 2.219 5 K HA 0.108 4.429 4.320 0.001 0.000 0.258 5 K C -0.377 176.251 176.600 0.048 0.000 1.008 5 K CA -0.565 55.737 56.287 0.025 0.000 0.928 5 K CB 0.820 33.297 32.500 -0.037 0.000 0.983 5 K HN 0.301 nan 8.250 nan 0.000 0.484 6 D N 2.425 122.853 120.400 0.046 0.000 2.396 6 D HA 0.146 4.786 4.640 0.001 0.000 0.225 6 D C -1.488 174.859 176.300 0.079 0.000 1.121 6 D CA -2.746 51.288 54.000 0.058 0.000 0.853 6 D CB 1.345 42.180 40.800 0.058 0.000 1.043 6 D HN 0.346 nan 8.370 nan 0.000 0.500 7 P HA -0.205 nan 4.420 nan 0.000 0.218 7 P C 1.177 178.549 177.300 0.120 0.000 1.146 7 P CA 1.310 64.461 63.100 0.085 0.000 0.813 7 P CB -0.140 31.595 31.700 0.058 0.000 0.778 8 T N -3.199 111.421 114.554 0.110 0.000 2.977 8 T HA -0.066 4.284 4.350 0.001 0.000 0.271 8 T C 1.556 176.377 174.700 0.201 0.000 1.105 8 T CA 0.722 62.901 62.100 0.132 0.000 1.116 8 T CB -0.737 68.184 68.868 0.089 0.000 0.878 8 T HN -0.061 nan 8.240 nan 0.000 0.509 9 L N 1.018 122.375 121.223 0.223 0.000 2.607 9 L HA 0.324 4.664 4.340 0.001 0.000 0.228 9 L C 1.763 178.888 176.870 0.425 0.000 1.123 9 L CA 0.335 55.383 54.840 0.346 0.000 0.890 9 L CB -0.194 42.090 42.059 0.375 0.000 1.103 9 L HN 0.083 nan 8.230 nan 0.000 0.468 10 D N -0.605 119.989 120.400 0.323 0.000 2.126 10 D HA -0.288 4.353 4.640 0.001 0.000 0.190 10 D C 2.004 178.542 176.300 0.397 0.000 1.001 10 D CA 1.702 55.899 54.000 0.329 0.000 0.841 10 D CB 0.024 40.968 40.800 0.241 0.000 0.949 10 D HN 0.399 nan 8.370 nan 0.000 0.446 11 H N -0.260 118.984 119.070 0.290 0.000 2.353 11 H HA -0.097 4.459 4.556 0.001 0.000 0.300 11 H C 1.833 177.305 175.328 0.240 0.000 1.090 11 H CA 1.955 58.142 56.048 0.231 0.000 1.327 11 H CB -0.277 29.577 29.762 0.154 0.000 1.383 11 H HN 0.243 nan 8.280 nan 0.000 0.508 12 H N -1.199 117.983 119.070 0.188 0.000 2.389 12 H HA -0.111 4.446 4.556 0.001 0.000 0.299 12 H C 2.122 177.585 175.328 0.226 0.000 1.081 12 H CA 1.430 57.605 56.048 0.212 0.000 1.345 12 H CB -0.524 29.498 29.762 0.433 0.000 1.393 12 H HN 0.582 nan 8.280 nan 0.000 0.520 13 W N 1.300 122.578 121.300 -0.036 0.000 2.388 13 W HA -0.244 4.417 4.660 0.001 0.000 0.294 13 W C 1.971 178.373 176.519 -0.194 0.000 1.212 13 W CA 1.755 58.731 57.345 -0.615 0.000 1.271 13 W CB -0.316 28.787 29.460 -0.595 0.000 1.126 13 W HN 0.376 nan 8.180 nan 0.000 0.535 14 H N 0.822 119.785 119.070 -0.179 0.000 2.326 14 H HA -0.156 4.401 4.556 0.001 0.000 0.301 14 H C 2.355 177.525 175.328 -0.263 0.000 1.081 14 H CA 2.971 58.850 56.048 -0.282 0.000 1.334 14 H CB -0.768 28.939 29.762 -0.092 0.000 1.385 14 H HN 0.128 nan 8.280 nan 0.000 0.504 15 L N -1.164 119.836 121.223 -0.372 0.000 2.042 15 L HA -0.183 4.157 4.340 0.001 0.000 0.210 15 L C 2.352 179.106 176.870 -0.192 0.000 1.076 15 L CA 1.519 56.145 54.840 -0.358 0.000 0.749 15 L CB -0.629 41.259 42.059 -0.285 0.000 0.893 15 L HN 0.418 nan 8.230 nan 0.000 0.432 16 W N 1.381 122.557 121.300 -0.207 0.000 2.358 16 W HA -0.188 4.473 4.660 0.001 0.000 0.303 16 W C 2.541 178.969 176.519 -0.151 0.000 1.208 16 W CA 1.443 58.777 57.345 -0.017 0.000 1.274 16 W CB 0.024 29.596 29.460 0.187 0.000 1.138 16 W HN -0.094 nan 8.180 nan 0.000 0.515 17 K N 0.190 120.393 120.400 -0.329 0.000 2.026 17 K HA -0.248 4.073 4.320 0.001 0.000 0.208 17 K C 2.168 178.465 176.600 -0.505 0.000 1.048 17 K CA 1.812 57.774 56.287 -0.541 0.000 0.929 17 K CB -0.516 31.569 32.500 -0.691 0.000 0.713 17 K HN 0.089 nan 8.250 nan 0.000 0.439 18 K N 0.776 120.869 120.400 -0.512 0.000 2.057 18 K HA -0.138 4.182 4.320 0.001 0.000 0.207 18 K C 1.920 178.268 176.600 -0.419 0.000 1.049 18 K CA 1.731 57.753 56.287 -0.442 0.000 0.931 18 K CB -0.060 32.154 32.500 -0.476 0.000 0.714 18 K HN 0.061 nan 8.250 nan 0.000 0.440 19 T N 0.060 114.326 114.554 -0.480 0.000 2.720 19 T HA -0.157 4.193 4.350 0.001 0.000 0.268 19 T C 1.012 175.217 174.700 -0.824 0.000 1.037 19 T CA 1.496 63.216 62.100 -0.633 0.000 1.144 19 T CB -0.240 68.190 68.868 -0.731 0.000 0.864 19 T HN 0.336 nan 8.240 nan 0.000 0.444 20 Y N 0.210 120.214 120.300 -0.494 0.000 2.524 20 Y HA 0.430 4.980 4.550 0.001 0.000 0.266 20 Y C 1.676 177.345 175.900 -0.384 0.000 1.180 20 Y CA -0.432 57.398 58.100 -0.449 0.000 1.244 20 Y CB 0.025 38.120 38.460 -0.608 0.000 1.125 20 Y HN 0.272 nan 8.280 nan 0.000 0.524 21 G N 0.906 109.528 108.800 -0.297 0.000 2.249 21 G HA2 -0.285 3.676 3.960 0.001 0.000 0.273 21 G HA3 -0.285 3.676 3.960 0.001 0.000 0.273 21 G C -0.000 174.727 174.900 -0.287 0.000 1.036 21 G CA -0.216 44.726 45.100 -0.264 0.000 0.824 21 G HN 0.083 nan 8.290 nan 0.000 0.504 22 K N -0.223 119.950 120.400 -0.378 0.000 2.401 22 K HA 0.372 4.693 4.320 0.001 0.000 0.278 22 K C 0.317 176.539 176.600 -0.631 0.000 1.018 22 K CA 0.127 56.116 56.287 -0.496 0.000 0.981 22 K CB 1.393 33.578 32.500 -0.525 0.000 0.933 22 K HN 0.495 nan 8.250 nan 0.000 0.477 23 Q N 2.654 122.045 119.800 -0.682 0.000 2.269 23 Q HA 0.261 4.601 4.340 0.001 0.000 0.263 23 Q C -1.909 173.804 176.000 -0.478 0.000 0.983 23 Q CA -0.406 55.092 55.803 -0.509 0.000 0.777 23 Q CB 0.923 29.514 28.738 -0.246 0.000 1.273 23 Q HN 0.386 nan 8.270 nan 0.000 0.440 24 Y N 2.946 123.263 120.300 0.027 0.000 2.491 24 Y HA 0.370 4.921 4.550 0.001 0.000 0.334 24 Y C 0.534 176.460 175.900 0.043 0.000 0.969 24 Y CA -0.759 57.374 58.100 0.054 0.000 1.241 24 Y CB 1.314 39.836 38.460 0.102 0.000 1.105 24 Y HN 0.565 nan 8.280 nan 0.000 0.503 25 K N 1.273 121.757 120.400 0.140 0.000 2.400 25 K HA 0.066 4.387 4.320 0.001 0.000 0.194 25 K C -0.115 176.537 176.600 0.087 0.000 1.033 25 K CA 0.310 56.649 56.287 0.087 0.000 1.021 25 K CB 0.468 32.995 32.500 0.045 0.000 0.808 25 K HN 0.648 nan 8.250 nan 0.000 0.505 26 E N 1.917 122.180 120.200 0.106 0.000 2.266 26 E HA 0.095 4.445 4.350 0.001 0.000 0.277 26 E C -0.644 176.000 176.600 0.074 0.000 1.018 26 E CA -0.468 55.977 56.400 0.075 0.000 0.840 26 E CB 1.288 31.027 29.700 0.065 0.000 1.082 26 E HN -0.036 nan 8.360 nan 0.000 0.395 27 K N 2.548 122.979 120.400 0.052 0.000 2.451 27 K HA -0.099 4.222 4.320 0.001 0.000 0.280 27 K C -0.088 176.533 176.600 0.036 0.000 1.020 27 K CA 0.301 56.615 56.287 0.046 0.000 1.008 27 K CB 0.155 32.675 32.500 0.033 0.000 0.917 27 K HN 0.543 nan 8.250 nan 0.000 0.478 28 N N 1.526 120.249 118.700 0.038 0.000 2.972 28 N HA -0.248 4.492 4.740 0.001 0.000 0.225 28 N C 0.744 176.254 175.510 -0.001 0.000 0.883 28 N CA 1.611 54.671 53.050 0.018 0.000 1.010 28 N CB -0.815 37.675 38.487 0.005 0.000 1.052 28 N HN 0.850 nan 8.380 nan 0.000 0.598 29 E N 1.277 121.487 120.200 0.016 0.000 2.051 29 E HA -0.227 4.123 4.350 0.001 0.000 0.192 29 E C 1.615 178.140 176.600 -0.125 0.000 0.991 29 E CA 1.759 58.140 56.400 -0.032 0.000 0.799 29 E CB -0.044 29.680 29.700 0.041 0.000 0.748 29 E HN 0.429 nan 8.360 nan 0.000 0.449 30 E N 0.710 120.906 120.200 -0.008 0.000 2.068 30 E HA -0.292 4.058 4.350 0.001 0.000 0.207 30 E C 1.821 178.405 176.600 -0.028 0.000 1.032 30 E CA 2.242 58.679 56.400 0.061 0.000 0.839 30 E CB -0.547 29.302 29.700 0.248 0.000 0.758 30 E HN 0.349 nan 8.360 nan 0.000 0.457 31 A N 0.050 122.852 122.820 -0.031 0.000 1.883 31 A HA -0.187 4.133 4.320 0.001 0.000 0.217 31 A C 2.589 180.082 177.584 -0.152 0.000 1.186 31 A CA 1.971 53.955 52.037 -0.089 0.000 0.624 31 A CB -0.932 18.040 19.000 -0.047 0.000 0.822 31 A HN 0.241 nan 8.150 nan 0.000 0.444 32 V N 0.238 120.073 119.914 -0.132 0.000 2.343 32 V HA -0.252 3.869 4.120 0.001 0.000 0.247 32 V C 2.743 178.736 176.094 -0.169 0.000 1.051 32 V CA 2.079 64.299 62.300 -0.133 0.000 1.036 32 V CB -0.823 30.938 31.823 -0.103 0.000 0.654 32 V HN 0.472 nan 8.190 nan 0.000 0.451 33 R N 0.116 120.480 120.500 -0.227 0.000 2.073 33 R HA -0.165 4.175 4.340 0.001 0.000 0.234 33 R C 2.375 178.521 176.300 -0.256 0.000 1.134 33 R CA 1.635 57.617 56.100 -0.196 0.000 0.952 33 R CB -0.817 29.214 30.300 -0.447 0.000 0.850 33 R HN 0.380 nan 8.270 nan 0.000 0.433 34 R N 1.467 121.608 120.500 -0.598 0.000 2.103 34 R HA -0.061 4.280 4.340 0.001 0.000 0.242 34 R C 2.248 178.264 176.300 -0.472 0.000 1.142 34 R CA 1.428 56.830 56.100 -1.164 0.000 0.960 34 R CB -0.805 28.822 30.300 -1.123 0.000 0.858 34 R HN 0.241 nan 8.270 nan 0.000 0.439 35 L N -0.358 120.699 121.223 -0.276 0.000 2.093 35 L HA -0.082 4.258 4.340 0.001 0.000 0.208 35 L C 2.378 179.192 176.870 -0.093 0.000 1.085 35 L CA 1.182 55.933 54.840 -0.148 0.000 0.755 35 L CB -0.385 41.598 42.059 -0.127 0.000 0.904 35 L HN 0.205 nan 8.230 nan 0.000 0.435 36 I N -1.327 119.194 120.570 -0.082 0.000 2.252 36 I HA -0.299 3.872 4.170 0.001 0.000 0.245 36 I C 2.426 178.534 176.117 -0.014 0.000 1.102 36 I CA 1.431 62.705 61.300 -0.044 0.000 1.385 36 I CB -0.345 37.638 38.000 -0.028 0.000 1.064 36 I HN 0.387 nan 8.210 nan 0.000 0.414 37 W N 2.376 123.538 121.300 -0.230 0.000 2.338 37 W HA -0.208 4.452 4.660 0.001 0.000 0.304 37 W C 2.377 178.758 176.519 -0.230 0.000 1.212 37 W CA 1.645 58.824 57.345 -0.276 0.000 1.264 37 W CB -0.104 29.178 29.460 -0.296 0.000 1.142 37 W HN 0.058 nan 8.180 nan 0.000 0.512 38 E N 0.037 120.222 120.200 -0.025 0.000 2.110 38 E HA -0.275 4.076 4.350 0.001 0.000 0.193 38 E C 2.100 178.581 176.600 -0.198 0.000 0.988 38 E CA 1.471 57.763 56.400 -0.179 0.000 0.804 38 E CB -0.395 29.286 29.700 -0.030 0.000 0.745 38 E HN 0.305 nan 8.360 nan 0.000 0.458 39 K N 0.878 121.208 120.400 -0.118 0.000 2.057 39 K HA -0.149 4.172 4.320 0.001 0.000 0.207 39 K C 1.807 178.370 176.600 -0.062 0.000 1.049 39 K CA 1.174 57.421 56.287 -0.067 0.000 0.931 39 K CB 0.087 32.563 32.500 -0.040 0.000 0.714 39 K HN -0.016 nan 8.250 nan 0.000 0.440 40 N N 1.303 119.924 118.700 -0.132 0.000 2.188 40 N HA -0.148 4.593 4.740 0.001 0.000 0.184 40 N C 1.791 177.213 175.510 -0.147 0.000 1.018 40 N CA 0.670 53.651 53.050 -0.117 0.000 0.858 40 N CB -0.168 38.225 38.487 -0.157 0.000 0.989 40 N HN 0.239 nan 8.380 nan 0.000 0.426 41 L N 1.295 122.292 121.223 -0.376 0.000 2.046 41 L HA -0.159 4.182 4.340 0.001 0.000 0.208 41 L C 2.348 179.099 176.870 -0.198 0.000 1.077 41 L CA 1.420 56.002 54.840 -0.430 0.000 0.747 41 L CB -0.178 41.416 42.059 -0.775 0.000 0.896 41 L HN 0.149 nan 8.230 nan 0.000 0.432 42 K N -0.823 119.495 120.400 -0.138 0.000 2.097 42 K HA -0.243 4.078 4.320 0.001 0.000 0.205 42 K C 2.102 178.710 176.600 0.014 0.000 1.050 42 K CA 1.401 57.652 56.287 -0.060 0.000 0.938 42 K CB -0.216 32.260 32.500 -0.040 0.000 0.718 42 K HN 0.174 nan 8.250 nan 0.000 0.442 43 F N 0.944 120.850 119.950 -0.073 0.000 2.102 43 F HA -0.200 4.328 4.527 0.001 0.000 0.298 43 F C 1.846 177.643 175.800 -0.004 0.000 1.105 43 F CA 1.209 59.198 58.000 -0.019 0.000 1.239 43 F CB -0.277 38.718 39.000 -0.008 0.000 0.991 43 F HN -0.220 nan 8.300 nan 0.000 0.474 44 V N 1.066 121.114 119.914 0.223 0.000 2.287 44 V HA -0.380 3.741 4.120 0.001 0.000 0.248 44 V C 2.521 178.640 176.094 0.042 0.000 1.053 44 V CA 2.219 64.594 62.300 0.125 0.000 1.027 44 V CB -0.688 31.162 31.823 0.045 0.000 0.646 44 V HN 0.552 nan 8.190 nan 0.000 0.447 45 M N -0.512 119.083 119.600 -0.009 0.000 2.065 45 M HA -0.207 4.274 4.480 0.001 0.000 0.259 45 M C 2.167 178.451 176.300 -0.027 0.000 1.069 45 M CA 2.154 57.440 55.300 -0.024 0.000 1.110 45 M CB -0.257 32.312 32.600 -0.051 0.000 1.328 45 M HN 0.265 nan 8.290 nan 0.000 0.405 46 L N -0.783 120.402 121.223 -0.062 0.000 2.083 46 L HA -0.255 4.086 4.340 0.001 0.000 0.209 46 L C 2.926 179.742 176.870 -0.090 0.000 1.083 46 L CA 1.370 56.156 54.840 -0.091 0.000 0.752 46 L CB -1.272 40.701 42.059 -0.143 0.000 0.899 46 L HN 0.535 nan 8.230 nan 0.000 0.433 47 H N 0.589 119.533 119.070 -0.211 0.000 2.389 47 H HA -0.108 4.449 4.556 0.001 0.000 0.299 47 H C 1.825 177.110 175.328 -0.073 0.000 1.081 47 H CA 1.513 57.440 56.048 -0.202 0.000 1.345 47 H CB 0.229 29.817 29.762 -0.291 0.000 1.393 47 H HN 0.314 nan 8.280 nan 0.000 0.520 48 N N 1.032 119.787 118.700 0.092 0.000 2.270 48 N HA -0.103 4.638 4.740 0.001 0.000 0.181 48 N C 2.319 177.865 175.510 0.060 0.000 1.016 48 N CA 0.363 53.470 53.050 0.095 0.000 0.870 48 N CB -0.365 38.169 38.487 0.077 0.000 0.979 48 N HN 0.371 nan 8.380 nan 0.000 0.431 49 L N 1.302 122.529 121.223 0.007 0.000 2.017 49 L HA -0.171 4.169 4.340 0.001 0.000 0.208 49 L C 1.808 178.658 176.870 -0.033 0.000 1.073 49 L CA 1.578 56.411 54.840 -0.012 0.000 0.745 49 L CB -0.177 41.864 42.059 -0.030 0.000 0.894 49 L HN 0.196 nan 8.230 nan 0.000 0.432 50 E N -1.252 118.913 120.200 -0.059 0.000 2.110 50 E HA -0.321 4.030 4.350 0.001 0.000 0.193 50 E C 1.961 178.512 176.600 -0.082 0.000 0.988 50 E CA 1.480 57.827 56.400 -0.087 0.000 0.804 50 E CB -0.208 29.447 29.700 -0.075 0.000 0.745 50 E HN 0.571 nan 8.360 nan 0.000 0.458 51 H N 0.593 119.586 119.070 -0.129 0.000 2.387 51 H HA -0.074 4.483 4.556 0.001 0.000 0.299 51 H C 2.091 177.378 175.328 -0.068 0.000 1.090 51 H CA 1.900 57.890 56.048 -0.096 0.000 1.332 51 H CB -0.036 29.675 29.762 -0.085 0.000 1.386 51 H HN 0.112 nan 8.280 nan 0.000 0.516 52 S N -0.408 115.258 115.700 -0.057 0.000 2.474 52 S HA -0.126 4.344 4.470 0.001 0.000 0.235 52 S C 1.634 176.154 174.600 -0.133 0.000 0.997 52 S CA 1.160 59.303 58.200 -0.094 0.000 0.949 52 S CB -0.241 62.952 63.200 -0.012 0.000 0.766 52 S HN 0.503 nan 8.310 nan 0.000 0.517 53 M N 1.174 120.693 119.600 -0.135 0.000 2.551 53 M HA 0.311 4.792 4.480 0.001 0.000 0.252 53 M C 1.156 177.357 176.300 -0.165 0.000 1.219 53 M CA 0.259 55.483 55.300 -0.128 0.000 0.978 53 M CB 0.101 32.638 32.600 -0.105 0.000 1.533 53 M HN 0.492 nan 8.290 nan 0.000 0.474 54 G N 1.352 110.015 108.800 -0.228 0.000 2.273 54 G HA2 -0.272 3.688 3.960 0.001 0.000 0.280 54 G HA3 -0.272 3.688 3.960 0.001 0.000 0.280 54 G C 0.469 175.236 174.900 -0.222 0.000 1.047 54 G CA 0.244 45.205 45.100 -0.232 0.000 0.869 54 G HN 0.543 nan 8.290 nan 0.000 0.502 55 M N -0.440 118.986 119.600 -0.291 0.000 2.441 55 M HA 0.229 4.709 4.480 0.001 0.000 0.244 55 M C 0.644 176.530 176.300 -0.689 0.000 1.122 55 M CA 0.560 55.582 55.300 -0.463 0.000 1.041 55 M CB 0.282 32.548 32.600 -0.558 0.000 1.438 55 M HN 0.349 nan 8.290 nan 0.000 0.484 56 H N -1.627 117.400 119.070 -0.071 0.000 3.012 56 H HA 0.255 4.811 4.556 0.001 0.000 0.367 56 H C 0.125 175.550 175.328 0.162 0.000 1.211 56 H CA -0.435 55.623 56.048 0.017 0.000 1.139 56 H CB 1.423 31.064 29.762 -0.202 0.000 1.838 56 H HN -0.029 nan 8.280 nan 0.000 0.550 57 S N 0.553 116.487 115.700 0.390 0.000 2.575 57 S HA 0.073 4.544 4.470 0.001 0.000 0.215 57 S C 0.185 175.074 174.600 0.482 0.000 0.966 57 S CA -0.087 58.335 58.200 0.369 0.000 0.911 57 S CB -0.547 62.829 63.200 0.293 0.000 0.780 57 S HN 0.519 nan 8.310 nan 0.000 0.514 58 Y N -0.269 120.242 120.300 0.352 0.000 2.597 58 Y HA 0.767 5.317 4.550 0.001 0.000 0.340 58 Y C -1.334 174.595 175.900 0.048 0.000 1.097 58 Y CA -1.842 56.375 58.100 0.195 0.000 1.037 58 Y CB 0.624 39.289 38.460 0.341 0.000 1.305 58 Y HN 0.056 nan 8.280 nan 0.000 0.463 59 D N 1.752 122.010 120.400 -0.236 0.000 2.497 59 D HA 0.634 5.275 4.640 0.001 0.000 0.243 59 D C -1.123 175.077 176.300 -0.167 0.000 1.039 59 D CA -0.581 53.230 54.000 -0.315 0.000 1.052 59 D CB 1.960 42.440 40.800 -0.533 0.000 1.344 59 D HN 0.742 nan 8.370 nan 0.000 0.553 60 L N -1.210 119.931 121.223 -0.135 0.000 2.303 60 L HA 0.873 5.214 4.340 0.001 0.000 0.266 60 L C 0.524 177.370 176.870 -0.040 0.000 1.011 60 L CA -1.083 53.705 54.840 -0.086 0.000 0.818 60 L CB 2.194 44.213 42.059 -0.066 0.000 1.326 60 L HN 0.704 nan 8.230 nan 0.000 0.435 61 G N 0.534 109.332 108.800 -0.004 0.000 2.690 61 G HA2 0.497 4.457 3.960 0.001 0.000 0.293 61 G HA3 0.497 4.457 3.960 0.001 0.000 0.293 61 G C -0.961 173.998 174.900 0.098 0.000 1.399 61 G CA -0.630 44.498 45.100 0.046 0.000 0.890 61 G HN 0.234 nan 8.290 nan 0.000 0.485 62 M N 3.095 122.787 119.600 0.153 0.000 3.237 62 M HA 0.154 4.635 4.480 0.001 0.000 0.266 62 M C 0.508 177.045 176.300 0.396 0.000 1.456 62 M CA -0.814 54.610 55.300 0.208 0.000 1.593 62 M CB -1.023 31.657 32.600 0.133 0.000 1.129 62 M HN 0.723 nan 8.290 nan 0.000 0.547 63 N N 1.580 120.411 118.700 0.219 0.000 2.332 63 N HA 0.017 4.758 4.740 0.001 0.000 0.282 63 N C 1.154 176.580 175.510 -0.141 0.000 1.288 63 N CA -0.010 53.087 53.050 0.080 0.000 0.949 63 N CB -0.178 38.407 38.487 0.163 0.000 1.108 63 N HN 0.516 nan 8.380 nan 0.000 0.542 64 H N -1.391 117.438 119.070 -0.402 0.000 2.543 64 H HA 0.014 4.570 4.556 0.001 0.000 0.286 64 H C 1.074 176.431 175.328 0.048 0.000 1.037 64 H CA 0.831 56.658 56.048 -0.369 0.000 1.250 64 H CB -0.396 29.270 29.762 -0.161 0.000 1.373 64 H HN 0.413 nan 8.280 nan 0.000 0.580 65 L N 0.738 121.780 121.223 -0.301 0.000 2.591 65 L HA 0.175 4.515 4.340 0.001 0.000 0.228 65 L C 2.565 179.450 176.870 0.025 0.000 1.133 65 L CA 0.336 55.042 54.840 -0.224 0.000 0.880 65 L CB -0.058 41.764 42.059 -0.395 0.000 1.033 65 L HN 0.323 nan 8.230 nan 0.000 0.450 66 G N 0.827 109.770 108.800 0.239 0.000 2.527 66 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 66 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 66 G C 0.849 175.827 174.900 0.129 0.000 1.117 66 G CA 1.064 46.255 45.100 0.152 0.000 0.759 66 G HN 0.594 nan 8.290 nan 0.000 0.556 67 D N -1.370 119.211 120.400 0.303 0.000 2.535 67 D HA 0.145 4.785 4.640 0.001 0.000 0.229 67 D C 0.838 177.217 176.300 0.132 0.000 1.238 67 D CA -0.669 53.498 54.000 0.278 0.000 0.824 67 D CB -0.613 40.525 40.800 0.563 0.000 1.045 67 D HN 0.242 nan 8.370 nan 0.000 0.500 68 M N 2.316 121.927 119.600 0.018 0.000 2.252 68 M HA 0.114 4.595 4.480 0.001 0.000 0.348 68 M C 0.212 176.451 176.300 -0.101 0.000 1.334 68 M CA 0.190 55.434 55.300 -0.094 0.000 1.071 68 M CB 0.671 33.107 32.600 -0.273 0.000 1.763 68 M HN 0.131 nan 8.290 nan 0.000 0.452 69 T N 1.146 115.647 114.554 -0.087 0.000 2.816 69 T HA 0.190 4.541 4.350 0.001 0.000 0.282 69 T C 0.991 175.629 174.700 -0.105 0.000 0.993 69 T CA -0.373 61.679 62.100 -0.080 0.000 0.994 69 T CB 1.402 70.237 68.868 -0.056 0.000 1.025 69 T HN 0.771 nan 8.240 nan 0.000 0.529 70 S N -0.569 115.082 115.700 -0.081 0.000 2.370 70 S HA -0.186 4.285 4.470 0.001 0.000 0.226 70 S C 1.882 176.435 174.600 -0.079 0.000 1.033 70 S CA 1.878 60.032 58.200 -0.076 0.000 1.011 70 S CB -0.717 62.450 63.200 -0.054 0.000 0.852 70 S HN 0.857 nan 8.310 nan 0.000 0.457 71 E N 0.309 120.467 120.200 -0.069 0.000 2.031 71 E HA -0.196 4.155 4.350 0.001 0.000 0.193 71 E C 1.967 178.516 176.600 -0.084 0.000 0.994 71 E CA 1.521 57.884 56.400 -0.062 0.000 0.800 71 E CB -0.204 29.469 29.700 -0.046 0.000 0.752 71 E HN 0.671 nan 8.360 nan 0.000 0.447 72 E N -0.073 120.064 120.200 -0.105 0.000 2.110 72 E HA -0.165 4.186 4.350 0.001 0.000 0.193 72 E C 2.210 178.681 176.600 -0.215 0.000 0.988 72 E CA 1.217 57.530 56.400 -0.145 0.000 0.804 72 E CB 0.071 29.680 29.700 -0.151 0.000 0.745 72 E HN 0.149 nan 8.360 nan 0.000 0.458 73 V N 1.239 121.008 119.914 -0.241 0.000 2.343 73 V HA -0.295 3.826 4.120 0.001 0.000 0.247 73 V C 2.286 178.281 176.094 -0.164 0.000 1.051 73 V CA 1.783 63.904 62.300 -0.299 0.000 1.036 73 V CB -0.360 31.314 31.823 -0.248 0.000 0.654 73 V HN 0.294 nan 8.190 nan 0.000 0.451 74 M N 0.482 120.017 119.600 -0.109 0.000 2.065 74 M HA -0.186 4.294 4.480 0.001 0.000 0.259 74 M C 2.442 178.709 176.300 -0.055 0.000 1.071 74 M CA 2.489 57.749 55.300 -0.065 0.000 1.109 74 M CB -0.901 31.668 32.600 -0.053 0.000 1.313 74 M HN 0.296 nan 8.290 nan 0.000 0.408 75 S N -0.348 115.314 115.700 -0.062 0.000 2.365 75 S HA -0.180 4.291 4.470 0.001 0.000 0.225 75 S C 1.928 176.513 174.600 -0.025 0.000 1.039 75 S CA 1.799 59.977 58.200 -0.036 0.000 1.033 75 S CB -0.694 62.480 63.200 -0.042 0.000 0.887 75 S HN 0.507 nan 8.310 nan 0.000 0.447 76 L N 0.596 121.768 121.223 -0.086 0.000 2.043 76 L HA 0.082 4.422 4.340 0.001 0.000 0.212 76 L C 2.055 178.937 176.870 0.020 0.000 1.075 76 L CA 1.772 56.562 54.840 -0.084 0.000 0.752 76 L CB -0.527 41.359 42.059 -0.288 0.000 0.891 76 L HN 0.371 nan 8.230 nan 0.000 0.432 77 M N -1.828 117.773 119.600 0.002 0.000 2.571 77 M HA 0.099 4.580 4.480 0.001 0.000 0.235 77 M C 1.099 177.414 176.300 0.025 0.000 1.216 77 M CA 0.484 55.805 55.300 0.034 0.000 0.979 77 M CB -0.097 32.515 32.600 0.021 0.000 1.616 77 M HN 0.001 nan 8.290 nan 0.000 0.469 78 S N -2.263 113.459 115.700 0.037 0.000 2.701 78 S HA 0.179 4.649 4.470 0.001 0.000 0.242 78 S C 1.664 176.300 174.600 0.061 0.000 1.025 78 S CA -0.183 58.032 58.200 0.023 0.000 1.016 78 S CB 0.333 63.536 63.200 0.005 0.000 0.977 78 S HN 0.322 nan 8.310 nan 0.000 0.546 79 S N 1.728 117.507 115.700 0.132 0.000 2.402 79 S HA 0.150 4.621 4.470 0.001 0.000 0.229 79 S C 0.611 175.315 174.600 0.174 0.000 1.021 79 S CA 0.728 59.070 58.200 0.236 0.000 0.974 79 S CB -0.082 63.308 63.200 0.316 0.000 0.800 79 S HN 0.451 nan 8.310 nan 0.000 0.484 80 L N 2.549 123.822 121.223 0.083 0.000 2.257 80 L HA 0.347 4.688 4.340 0.001 0.000 0.290 80 L C 0.143 176.960 176.870 -0.089 0.000 1.044 80 L CA -0.200 54.656 54.840 0.027 0.000 0.810 80 L CB 0.816 42.888 42.059 0.023 0.000 1.193 80 L HN 0.013 nan 8.230 nan 0.000 0.425 81 R N 3.634 124.045 120.500 -0.147 0.000 3.256 81 R HA 0.219 4.559 4.340 0.001 0.000 0.263 81 R C -0.373 175.677 176.300 -0.416 0.000 1.388 81 R CA -0.491 55.460 56.100 -0.248 0.000 1.580 81 R CB 0.421 30.562 30.300 -0.265 0.000 1.255 81 R HN 0.488 nan 8.270 nan 0.000 0.640 82 V N -0.023 119.558 119.914 -0.554 0.000 2.655 82 V HA 0.271 4.391 4.120 0.001 0.000 0.300 82 V C -1.378 174.189 176.094 -0.878 0.000 1.044 82 V CA -1.380 60.251 62.300 -1.115 0.000 1.095 82 V CB 0.136 31.203 31.823 -1.260 0.000 0.952 82 V HN 0.379 nan 8.190 nan 0.000 0.485 83 P HA 0.341 nan 4.420 nan 0.000 0.293 83 P C -0.220 176.829 177.300 -0.418 0.000 1.304 83 P CA -0.507 62.264 63.100 -0.550 0.000 0.767 83 P CB 0.806 32.225 31.700 -0.469 0.000 1.247 84 S N 0.303 115.687 115.700 -0.526 0.000 2.580 84 S HA 0.040 4.511 4.470 0.001 0.000 0.274 84 S C 1.391 175.558 174.600 -0.723 0.000 1.329 84 S CA -0.503 57.171 58.200 -0.876 0.000 1.036 84 S CB 0.553 62.720 63.200 -1.722 0.000 0.919 84 S HN 0.391 nan 8.310 nan 0.000 0.515 85 Q N 1.153 120.595 119.800 -0.596 0.000 2.030 85 Q HA -0.162 4.179 4.340 0.001 0.000 0.204 85 Q C 1.946 177.825 176.000 -0.201 0.000 0.986 85 Q CA 1.909 57.529 55.803 -0.306 0.000 0.843 85 Q CB -0.418 28.192 28.738 -0.213 0.000 0.904 85 Q HN 1.000 nan 8.270 nan 0.000 0.420 86 W N 0.644 121.924 121.300 -0.034 0.000 2.747 86 W HA -0.034 4.627 4.660 0.001 0.000 0.244 86 W C 0.882 177.403 176.519 0.004 0.000 1.270 86 W CA 0.228 57.563 57.345 -0.018 0.000 1.333 86 W CB -0.414 29.030 29.460 -0.025 0.000 1.139 86 W HN 0.114 nan 8.180 nan 0.000 0.662 87 Q N 0.761 120.373 119.800 -0.314 0.000 2.204 87 Q HA 0.208 4.548 4.340 0.001 0.000 0.209 87 Q C 0.079 176.051 176.000 -0.047 0.000 0.861 87 Q CA -0.043 55.660 55.803 -0.167 0.000 0.971 87 Q CB 0.205 28.758 28.738 -0.307 0.000 1.095 87 Q HN 0.257 nan 8.270 nan 0.000 0.486 88 R N 1.112 121.611 120.500 -0.001 0.000 2.338 88 R HA 0.224 4.565 4.340 0.001 0.000 0.317 88 R C -0.395 175.958 176.300 0.088 0.000 0.968 88 R CA -0.630 55.516 56.100 0.077 0.000 0.849 88 R CB 0.755 31.110 30.300 0.092 0.000 1.128 88 R HN -0.040 nan 8.270 nan 0.000 0.448 89 N N 4.551 123.313 118.700 0.103 0.000 2.498 89 N HA 0.036 4.777 4.740 0.001 0.000 0.277 89 N C -0.488 175.057 175.510 0.058 0.000 1.208 89 N CA 0.093 53.181 53.050 0.063 0.000 1.029 89 N CB 0.144 38.646 38.487 0.025 0.000 1.403 89 N HN 0.519 nan 8.380 nan 0.000 0.500 90 I N 2.731 123.341 120.570 0.066 0.000 2.421 90 I HA 0.016 4.187 4.170 0.001 0.000 0.291 90 I C 1.524 177.683 176.117 0.070 0.000 1.089 90 I CA -0.092 61.252 61.300 0.073 0.000 1.354 90 I CB 0.473 38.520 38.000 0.078 0.000 1.413 90 I HN 0.454 nan 8.210 nan 0.000 0.513 91 T N 2.736 117.338 114.554 0.080 0.000 2.995 91 T HA 0.259 4.610 4.350 0.001 0.000 0.170 91 T C 0.154 174.963 174.700 0.182 0.000 0.844 91 T CA -0.247 61.904 62.100 0.084 0.000 1.137 91 T CB -0.048 68.836 68.868 0.026 0.000 2.193 91 T HN 0.399 nan 8.240 nan 0.000 0.384 100 L N 7.371 128.622 121.223 0.046 0.000 2.376 100 L HA 0.733 5.073 4.340 0.001 0.000 0.258 100 L C -2.338 174.576 176.870 0.074 0.000 1.013 100 L CA -1.579 53.307 54.840 0.077 0.000 0.822 100 L CB 1.755 43.881 42.059 0.113 0.000 1.388 100 L HN 0.406 nan 8.230 nan 0.000 0.413 101 P HA 0.128 nan 4.420 nan 0.000 0.272 101 P C -0.616 176.761 177.300 0.129 0.000 1.223 101 P CA -0.294 62.839 63.100 0.056 0.000 0.784 101 P CB 1.032 32.727 31.700 -0.009 0.000 0.923 102 D N -0.505 119.934 120.400 0.065 0.000 2.269 102 D HA -0.004 4.636 4.640 0.001 0.000 0.208 102 D C 0.254 176.636 176.300 0.137 0.000 0.963 102 D CA 1.176 55.222 54.000 0.077 0.000 0.864 102 D CB 0.234 41.032 40.800 -0.004 0.000 0.936 102 D HN 0.255 nan 8.370 nan 0.000 0.505 103 S N -0.784 114.912 115.700 -0.007 0.000 2.564 103 S HA 0.604 5.075 4.470 0.001 0.000 0.274 103 S C -0.728 173.568 174.600 -0.505 0.000 1.124 103 S CA -0.740 57.316 58.200 -0.240 0.000 0.869 103 S CB 3.155 66.252 63.200 -0.171 0.000 1.105 103 S HN -0.178 nan 8.310 nan 0.000 0.472 104 V N 1.879 121.326 119.914 -0.778 0.000 2.891 104 V HA 0.592 4.712 4.120 0.001 0.000 0.304 104 V C -1.692 174.126 176.094 -0.459 0.000 1.171 104 V CA -0.642 61.236 62.300 -0.702 0.000 0.943 104 V CB 2.286 33.555 31.823 -0.924 0.000 1.037 104 V HN 0.914 nan 8.190 nan 0.000 0.427 105 D N 2.225 122.392 120.400 -0.389 0.000 2.323 105 D HA 0.262 4.902 4.640 0.001 0.000 0.242 105 D C 0.035 176.219 176.300 -0.193 0.000 1.347 105 D CA -0.428 53.461 54.000 -0.185 0.000 0.988 105 D CB 1.025 41.757 40.800 -0.113 0.000 1.314 105 D HN 0.489 nan 8.370 nan 0.000 0.564 106 W N 2.461 123.754 121.300 -0.011 0.000 2.538 106 W HA 0.011 4.671 4.660 0.001 0.000 0.254 106 W C 2.120 178.648 176.519 0.015 0.000 1.249 106 W CA 0.115 57.464 57.345 0.006 0.000 1.253 106 W CB 0.170 29.647 29.460 0.029 0.000 1.130 106 W HN 0.291 nan 8.180 nan 0.000 0.618 107 R N 0.253 120.856 120.500 0.171 0.000 2.115 107 R HA -0.115 4.225 4.340 0.001 0.000 0.230 107 R C 1.692 178.029 176.300 0.062 0.000 1.111 107 R CA 1.346 57.514 56.100 0.113 0.000 0.976 107 R CB -0.343 29.975 30.300 0.030 0.000 0.870 107 R HN 0.338 nan 8.270 nan 0.000 0.445 108 E N 0.692 120.895 120.200 0.006 0.000 2.204 108 E HA -0.157 4.194 4.350 0.001 0.000 0.195 108 E C 1.055 177.657 176.600 0.002 0.000 0.990 108 E CA 0.934 57.321 56.400 -0.022 0.000 0.821 108 E CB 0.113 29.767 29.700 -0.078 0.000 0.750 108 E HN 0.291 nan 8.360 nan 0.000 0.477 109 K N -0.178 120.246 120.400 0.040 0.000 2.387 109 K HA 0.132 4.453 4.320 0.001 0.000 0.198 109 K C 0.652 177.334 176.600 0.136 0.000 1.022 109 K CA 0.361 56.701 56.287 0.088 0.000 1.128 109 K CB 0.878 33.459 32.500 0.135 0.000 0.853 109 K HN 0.146 nan 8.250 nan 0.000 0.523 110 G N 1.151 110.024 108.800 0.122 0.000 2.273 110 G HA2 -0.281 3.679 3.960 0.001 0.000 0.280 110 G HA3 -0.281 3.679 3.960 0.001 0.000 0.280 110 G C 0.448 175.430 174.900 0.136 0.000 1.047 110 G CA 0.177 45.345 45.100 0.114 0.000 0.869 110 G HN 0.450 nan 8.290 nan 0.000 0.502 111 C N -0.277 119.137 119.300 0.191 0.000 2.884 111 C HA 0.516 4.977 4.460 0.001 0.000 0.287 111 C C 0.950 176.012 174.990 0.119 0.000 1.310 111 C CA -0.140 58.970 59.018 0.154 0.000 1.725 111 C CB -0.505 27.352 27.740 0.195 0.000 2.060 111 C HN 0.454 nan 8.230 nan 0.000 0.618 112 V N 1.730 121.732 119.914 0.146 0.000 2.483 112 V HA 0.410 4.531 4.120 0.001 0.000 0.297 112 V C 0.532 176.705 176.094 0.131 0.000 1.027 112 V CA -0.290 62.097 62.300 0.146 0.000 0.855 112 V CB 1.602 33.560 31.823 0.226 0.000 0.995 112 V HN 0.457 nan 8.190 nan 0.000 0.424 113 T N 1.414 116.027 114.554 0.099 0.000 2.754 113 T HA 0.349 4.700 4.350 0.001 0.000 0.286 113 T C 0.161 174.925 174.700 0.107 0.000 0.997 113 T CA -0.615 61.541 62.100 0.093 0.000 0.982 113 T CB 0.786 69.696 68.868 0.070 0.000 1.027 113 T HN 0.567 nan 8.240 nan 0.000 0.529 114 E N 0.479 120.748 120.200 0.115 0.000 2.418 114 E HA 0.157 4.508 4.350 0.001 0.000 0.261 114 E C 0.080 176.694 176.600 0.024 0.000 1.070 114 E CA -0.192 56.292 56.400 0.140 0.000 0.931 114 E CB 0.733 30.565 29.700 0.220 0.000 0.954 114 E HN 0.492 nan 8.360 nan 0.000 0.439 115 V N 3.993 123.830 119.914 -0.129 0.000 2.673 115 V HA -0.078 4.042 4.120 0.001 0.000 0.303 115 V C 0.837 176.795 176.094 -0.227 0.000 1.046 115 V CA 0.464 62.591 62.300 -0.288 0.000 1.126 115 V CB 0.404 31.944 31.823 -0.471 0.000 0.934 115 V HN 0.441 nan 8.190 nan 0.000 0.487 116 K N 3.277 123.517 120.400 -0.267 0.000 2.177 116 K HA 0.421 4.742 4.320 0.001 0.000 0.238 116 K C -0.884 175.542 176.600 -0.290 0.000 1.015 116 K CA -0.661 55.455 56.287 -0.285 0.000 0.922 116 K CB 1.107 33.308 32.500 -0.498 0.000 1.127 116 K HN 0.592 nan 8.250 nan 0.000 0.469 117 Y N 1.915 121.995 120.300 -0.367 0.000 2.426 117 Y HA 0.067 4.617 4.550 0.001 0.000 0.325 117 Y C 1.280 177.066 175.900 -0.190 0.000 0.989 117 Y CA -0.303 57.679 58.100 -0.196 0.000 1.284 117 Y CB 0.885 39.318 38.460 -0.045 0.000 1.104 117 Y HN 0.578 nan 8.280 nan 0.000 0.481 118 Q N 3.978 123.507 119.800 -0.451 0.000 2.224 118 Q HA 0.206 4.546 4.340 0.001 0.000 0.203 118 Q C 1.298 177.371 176.000 0.121 0.000 0.970 118 Q CA 0.937 56.675 55.803 -0.108 0.000 0.865 118 Q CB 0.123 28.858 28.738 -0.005 0.000 0.922 118 Q HN 0.891 nan 8.270 nan 0.000 0.445 119 G N 1.716 110.303 108.800 -0.354 0.000 2.550 119 G HA2 -0.400 3.560 3.960 0.001 0.000 0.277 119 G HA3 -0.400 3.560 3.960 0.001 0.000 0.277 119 G C 0.350 175.181 174.900 -0.115 0.000 1.190 119 G CA 0.711 45.678 45.100 -0.222 0.000 0.971 119 G HN 0.855 nan 8.290 nan 0.000 0.559 120 S N -0.878 114.816 115.700 -0.010 0.000 2.596 120 S HA 0.480 4.951 4.470 0.001 0.000 0.248 120 S C 0.249 174.858 174.600 0.016 0.000 1.162 120 S CA 0.601 58.789 58.200 -0.021 0.000 1.185 120 S CB -0.226 62.969 63.200 -0.008 0.000 0.833 120 S HN 1.865 nan 8.310 nan 0.000 0.472 121 c N 1.177 119.819 118.600 0.070 0.000 2.431 121 c HA 0.804 5.374 4.570 0.001 0.000 0.321 121 c C 1.009 175.195 174.090 0.161 0.000 1.202 121 c CA -0.340 56.056 56.329 0.112 0.000 1.398 121 c CB 0.397 42.986 42.510 0.132 0.000 2.047 121 c HN 0.650 nan 8.230 nan 0.000 0.465 122 G N 4.019 112.909 108.800 0.151 0.000 3.284 122 G HA2 0.436 4.396 3.960 0.001 0.000 0.251 122 G HA3 0.436 4.396 3.960 0.001 0.000 0.251 122 G C 0.728 175.801 174.900 0.289 0.000 0.913 122 G CA 0.494 45.713 45.100 0.198 0.000 1.947 122 G HN 1.448 nan 8.290 nan 0.000 0.635 123 A N 0.469 123.402 122.820 0.188 0.000 2.507 123 A HA 0.658 4.978 4.320 0.001 0.000 0.270 123 A C 2.126 179.525 177.584 -0.308 0.000 1.318 123 A CA 0.747 52.674 52.037 -0.184 0.000 0.924 123 A CB 0.083 18.953 19.000 -0.216 0.000 1.061 123 A HN 0.670 nan 8.150 nan 0.000 0.516 124 A N 0.838 123.699 122.820 0.069 0.000 1.948 124 A HA -0.184 4.137 4.320 0.001 0.000 0.220 124 A C 1.992 179.510 177.584 -0.110 0.000 1.177 124 A CA 1.658 53.735 52.037 0.066 0.000 0.636 124 A CB -0.967 18.106 19.000 0.123 0.000 0.815 124 A HN 1.047 nan 8.150 nan 0.000 0.449 125 W N -0.801 120.431 121.300 -0.114 0.000 2.338 125 W HA -0.060 4.601 4.660 0.001 0.000 0.304 125 W C 2.002 178.343 176.519 -0.297 0.000 1.212 125 W CA 1.308 58.512 57.345 -0.235 0.000 1.264 125 W CB -1.374 27.961 29.460 -0.209 0.000 1.142 125 W HN 0.390 nan 8.180 nan 0.000 0.512 126 A N 0.874 122.938 122.820 -1.261 0.000 1.898 126 A HA -0.068 4.253 4.320 0.001 0.000 0.216 126 A C 1.885 179.013 177.584 -0.759 0.000 1.181 126 A CA 1.438 52.726 52.037 -1.248 0.000 0.620 126 A CB -1.384 16.565 19.000 -1.751 0.000 0.819 126 A HN 0.183 nan 8.150 nan 0.000 0.442 127 F N 0.218 119.839 119.950 -0.549 0.000 2.171 127 F HA -0.126 4.402 4.527 0.001 0.000 0.300 127 F C 2.950 178.565 175.800 -0.307 0.000 1.090 127 F CA 1.441 59.203 58.000 -0.397 0.000 1.293 127 F CB -0.529 38.240 39.000 -0.385 0.000 1.013 127 F HN 0.267 nan 8.300 nan 0.000 0.486 128 S N -0.161 115.451 115.700 -0.147 0.000 2.368 128 S HA -0.170 4.301 4.470 0.001 0.000 0.225 128 S C 2.331 176.854 174.600 -0.129 0.000 1.030 128 S CA 1.164 59.271 58.200 -0.156 0.000 0.999 128 S CB -0.559 62.515 63.200 -0.210 0.000 0.844 128 S HN 0.291 nan 8.310 nan 0.000 0.459 129 A N 1.424 124.097 122.820 -0.245 0.000 1.858 129 A HA -0.038 4.282 4.320 0.001 0.000 0.216 129 A C 2.476 180.089 177.584 0.049 0.000 1.190 129 A CA 2.141 54.029 52.037 -0.248 0.000 0.617 129 A CB -1.378 17.264 19.000 -0.598 0.000 0.827 129 A HN 0.981 nan 8.150 nan 0.000 0.443 130 V N -1.565 118.299 119.914 -0.085 0.000 2.407 130 V HA -0.037 4.083 4.120 0.001 0.000 0.248 130 V C 2.363 178.464 176.094 0.012 0.000 1.055 130 V CA 1.996 64.278 62.300 -0.030 0.000 1.049 130 V CB -1.873 29.880 31.823 -0.117 0.000 0.662 130 V HN 0.436 nan 8.190 nan 0.000 0.455 131 G N 0.315 109.113 108.800 -0.003 0.000 2.446 131 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 131 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 131 G C 1.759 176.666 174.900 0.012 0.000 1.168 131 G CA 1.519 46.622 45.100 0.004 0.000 0.771 131 G HN 0.906 nan 8.290 nan 0.000 0.551 132 A N 0.181 123.030 122.820 0.048 0.000 1.902 132 A HA 0.068 4.389 4.320 0.001 0.000 0.217 132 A C 2.349 179.929 177.584 -0.007 0.000 1.181 132 A CA 1.713 53.771 52.037 0.035 0.000 0.623 132 A CB -0.405 18.682 19.000 0.145 0.000 0.818 132 A HN 0.446 nan 8.150 nan 0.000 0.443 133 L N 0.028 121.282 121.223 0.053 0.000 2.156 133 L HA -0.047 4.293 4.340 0.001 0.000 0.208 133 L C 2.017 178.882 176.870 -0.008 0.000 1.095 133 L CA 2.073 56.918 54.840 0.009 0.000 0.770 133 L CB -0.688 41.416 42.059 0.074 0.000 0.914 133 L HN 0.503 nan 8.230 nan 0.000 0.439 134 E N -0.437 119.766 120.200 0.003 0.000 2.118 134 E HA -0.229 4.121 4.350 0.001 0.000 0.195 134 E C 2.194 178.782 176.600 -0.020 0.000 0.992 134 E CA 1.241 57.643 56.400 0.004 0.000 0.804 134 E CB -0.257 29.453 29.700 0.017 0.000 0.741 134 E HN 0.653 nan 8.360 nan 0.000 0.458 135 A N 0.973 123.755 122.820 -0.063 0.000 1.898 135 A HA -0.206 4.114 4.320 0.001 0.000 0.216 135 A C 2.083 179.584 177.584 -0.137 0.000 1.181 135 A CA 1.092 53.053 52.037 -0.128 0.000 0.620 135 A CB -0.253 18.581 19.000 -0.276 0.000 0.819 135 A HN 0.099 nan 8.150 nan 0.000 0.442 136 Q N -0.806 118.917 119.800 -0.127 0.000 2.124 136 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 136 Q C 2.068 178.041 176.000 -0.045 0.000 0.977 136 Q CA 1.279 57.023 55.803 -0.097 0.000 0.850 136 Q CB -0.685 28.006 28.738 -0.079 0.000 0.901 136 Q HN 0.579 nan 8.270 nan 0.000 0.429 137 L N 1.473 122.681 121.223 -0.025 0.000 2.017 137 L HA -0.149 4.192 4.340 0.001 0.000 0.208 137 L C 2.217 179.092 176.870 0.008 0.000 1.073 137 L CA 1.859 56.700 54.840 0.001 0.000 0.745 137 L CB -0.520 41.548 42.059 0.014 0.000 0.894 137 L HN 0.005 nan 8.230 nan 0.000 0.432 138 K N -0.156 120.249 120.400 0.008 0.000 2.097 138 K HA -0.118 4.203 4.320 0.001 0.000 0.206 138 K C 2.034 178.652 176.600 0.029 0.000 1.049 138 K CA 1.605 57.907 56.287 0.026 0.000 0.933 138 K CB -0.386 32.137 32.500 0.038 0.000 0.717 138 K HN 0.444 nan 8.250 nan 0.000 0.442 139 L N 0.428 121.657 121.223 0.011 0.000 2.478 139 L HA -0.086 4.254 4.340 0.001 0.000 0.223 139 L C 2.171 179.053 176.870 0.021 0.000 1.140 139 L CA 0.648 55.501 54.840 0.023 0.000 0.842 139 L CB -0.088 41.967 42.059 -0.007 0.000 0.953 139 L HN 0.030 nan 8.230 nan 0.000 0.452 140 K N -0.271 120.137 120.400 0.014 0.000 2.350 140 K HA 0.003 4.323 4.320 0.001 0.000 0.196 140 K C 1.741 178.353 176.600 0.021 0.000 1.084 140 K CA 1.360 57.656 56.287 0.016 0.000 0.967 140 K CB 0.172 32.678 32.500 0.010 0.000 0.950 140 K HN 0.162 nan 8.250 nan 0.000 0.512 141 T N -4.378 110.190 114.554 0.023 0.000 2.975 141 T HA 0.287 4.637 4.350 0.001 0.000 0.257 141 T C 1.346 176.064 174.700 0.029 0.000 1.003 141 T CA 0.405 62.520 62.100 0.026 0.000 0.932 141 T CB 0.513 69.397 68.868 0.027 0.000 1.087 141 T HN 0.252 nan 8.240 nan 0.000 0.512 142 G N 2.422 111.242 108.800 0.033 0.000 2.179 142 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 142 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 142 G C -0.076 174.848 174.900 0.040 0.000 0.977 142 G CA 0.406 45.529 45.100 0.038 0.000 0.641 142 G HN 0.980 nan 8.290 nan 0.000 0.533 143 K N -0.236 120.187 120.400 0.038 0.000 2.323 143 K HA 0.778 5.098 4.320 0.001 0.000 0.259 143 K C -0.447 176.179 176.600 0.043 0.000 0.947 143 K CA -1.335 54.977 56.287 0.040 0.000 0.819 143 K CB 2.577 35.100 32.500 0.038 0.000 1.109 143 K HN 0.211 nan 8.250 nan 0.000 0.429 144 L N 3.894 125.145 121.223 0.048 0.000 2.315 144 L HA 0.270 4.611 4.340 0.001 0.000 0.283 144 L C -1.289 175.612 176.870 0.051 0.000 1.089 144 L CA -0.005 54.866 54.840 0.051 0.000 0.833 144 L CB 1.000 43.095 42.059 0.060 0.000 1.170 144 L HN 0.585 nan 8.230 nan 0.000 0.442 145 V N 4.133 124.076 119.914 0.049 0.000 2.577 145 V HA 0.396 4.517 4.120 0.001 0.000 0.303 145 V C 0.139 176.264 176.094 0.052 0.000 1.042 145 V CA -0.722 61.609 62.300 0.053 0.000 0.872 145 V CB 1.827 33.682 31.823 0.055 0.000 0.998 145 V HN 0.780 nan 8.190 nan 0.000 0.423 146 S N 5.503 121.236 115.700 0.055 0.000 2.516 146 S HA 0.470 4.940 4.470 0.001 0.000 0.282 146 S C -0.080 174.546 174.600 0.044 0.000 1.286 146 S CA -0.236 57.995 58.200 0.052 0.000 1.066 146 S CB 0.126 63.363 63.200 0.062 0.000 0.884 146 S HN 0.461 nan 8.310 nan 0.000 0.491 147 L N 2.148 123.386 121.223 0.026 0.000 2.375 147 L HA 0.400 4.741 4.340 0.001 0.000 0.268 147 L C 0.848 177.694 176.870 -0.039 0.000 1.058 147 L CA -0.624 54.224 54.840 0.013 0.000 0.803 147 L CB 1.128 43.194 42.059 0.012 0.000 1.212 147 L HN 0.502 nan 8.230 nan 0.000 0.451 148 S N 0.871 116.540 115.700 -0.051 0.000 2.437 148 S HA 0.227 4.698 4.470 0.001 0.000 0.304 148 S C 0.975 175.388 174.600 -0.312 0.000 1.167 148 S CA -0.114 57.995 58.200 -0.151 0.000 1.106 148 S CB 0.641 63.748 63.200 -0.155 0.000 1.099 148 S HN 0.687 nan 8.310 nan 0.000 0.524 149 A N 4.572 127.138 122.820 -0.423 0.000 1.930 149 A HA -0.072 4.248 4.320 0.001 0.000 0.217 149 A C 2.066 179.307 177.584 -0.571 0.000 1.175 149 A CA 1.456 53.074 52.037 -0.699 0.000 0.627 149 A CB -0.715 17.447 19.000 -1.396 0.000 0.815 149 A HN 0.753 nan 8.150 nan 0.000 0.443 150 Q N 0.659 120.234 119.800 -0.374 0.000 2.135 150 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 150 Q C 1.790 177.422 176.000 -0.613 0.000 0.981 150 Q CA 2.234 57.838 55.803 -0.332 0.000 0.856 150 Q CB -0.697 27.924 28.738 -0.196 0.000 0.902 150 Q HN 0.827 nan 8.270 nan 0.000 0.425 151 N N -1.258 116.889 118.700 -0.922 0.000 2.104 151 N HA -0.163 4.577 4.740 0.001 0.000 0.190 151 N C 1.573 176.818 175.510 -0.441 0.000 1.024 151 N CA 1.098 53.649 53.050 -0.832 0.000 0.853 151 N CB -0.062 38.133 38.487 -0.485 0.000 1.008 151 N HN 0.290 nan 8.380 nan 0.000 0.424 152 L N 0.173 121.130 121.223 -0.443 0.000 2.072 152 L HA -0.105 4.235 4.340 0.001 0.000 0.205 152 L C 2.346 179.059 176.870 -0.263 0.000 1.079 152 L CA 0.569 55.148 54.840 -0.435 0.000 0.752 152 L CB -0.357 41.419 42.059 -0.472 0.000 0.906 152 L HN 0.090 nan 8.230 nan 0.000 0.436 153 V N -0.008 119.729 119.914 -0.295 0.000 2.295 153 V HA -0.295 3.825 4.120 0.001 0.000 0.246 153 V C 1.987 178.072 176.094 -0.014 0.000 1.049 153 V CA 2.017 64.278 62.300 -0.065 0.000 1.024 153 V CB -0.474 31.276 31.823 -0.122 0.000 0.648 153 V HN 0.455 nan 8.190 nan 0.000 0.447 154 D N -1.181 119.175 120.400 -0.073 0.000 2.234 154 D HA -0.055 4.586 4.640 0.001 0.000 0.205 154 D C 1.907 178.200 176.300 -0.012 0.000 0.962 154 D CA 1.345 55.349 54.000 0.006 0.000 0.855 154 D CB -0.039 40.830 40.800 0.114 0.000 0.951 154 D HN 0.509 nan 8.370 nan 0.000 0.500 155 c N -0.633 117.883 118.600 -0.139 0.000 2.563 155 c HA 0.179 4.750 4.570 0.001 0.000 0.346 155 c C 1.562 175.404 174.090 -0.414 0.000 1.334 155 c CA -0.480 55.727 56.329 -0.204 0.000 1.938 155 c CB -0.194 42.205 42.510 -0.184 0.000 2.445 155 c HN 0.132 nan 8.230 nan 0.000 0.541 156 S N 2.184 117.447 115.700 -0.729 0.000 3.919 156 S HA 0.265 4.736 4.470 0.001 0.000 0.245 156 S C 0.725 175.248 174.600 -0.127 0.000 1.344 156 S CA 0.159 57.969 58.200 -0.651 0.000 0.896 156 S CB -0.646 62.098 63.200 -0.760 0.000 1.557 156 S HN 0.726 nan 8.310 nan 0.000 0.468 157 T N 1.603 116.182 114.554 0.043 0.000 2.909 157 T HA 0.402 4.753 4.350 0.001 0.000 0.251 157 T C 1.196 175.932 174.700 0.059 0.000 1.119 157 T CA -0.258 61.865 62.100 0.039 0.000 1.009 157 T CB -0.460 68.426 68.868 0.030 0.000 2.376 157 T HN 0.270 nan 8.240 nan 0.000 0.526 158 E N 0.893 121.103 120.200 0.017 0.000 2.108 158 E HA -0.176 4.175 4.350 0.001 0.000 0.203 158 E C 2.020 178.596 176.600 -0.040 0.000 1.022 158 E CA 1.388 57.777 56.400 -0.019 0.000 0.823 158 E CB -0.378 29.311 29.700 -0.020 0.000 0.744 158 E HN 0.489 nan 8.360 nan 0.000 0.456 159 K N -0.221 120.153 120.400 -0.043 0.000 2.218 159 K HA -0.166 4.155 4.320 0.001 0.000 0.205 159 K C 0.717 177.070 176.600 -0.412 0.000 1.046 159 K CA 1.196 57.352 56.287 -0.220 0.000 0.933 159 K CB -0.062 32.286 32.500 -0.254 0.000 0.728 159 K HN 0.333 nan 8.250 nan 0.000 0.454 160 Y N -0.879 119.397 120.300 -0.039 0.000 2.584 160 Y HA 0.228 4.779 4.550 0.001 0.000 0.254 160 Y C 1.250 177.077 175.900 -0.122 0.000 1.177 160 Y CA 0.197 58.263 58.100 -0.055 0.000 1.216 160 Y CB 0.765 39.201 38.460 -0.040 0.000 1.172 160 Y HN 0.210 nan 8.280 nan 0.000 0.529 161 G N 0.565 109.340 108.800 -0.042 0.000 2.155 161 G HA2 -0.294 3.667 3.960 0.001 0.000 0.257 161 G HA3 -0.294 3.667 3.960 0.001 0.000 0.257 161 G C -0.123 174.660 174.900 -0.196 0.000 0.983 161 G CA 0.043 45.077 45.100 -0.110 0.000 0.676 161 G HN 0.309 nan 8.290 nan 0.000 0.528 162 N N 0.008 118.574 118.700 -0.223 0.000 2.456 162 N HA 0.532 5.273 4.740 0.001 0.000 0.296 162 N C 0.401 175.756 175.510 -0.258 0.000 1.102 162 N CA -0.321 52.465 53.050 -0.440 0.000 0.924 162 N CB 1.218 39.284 38.487 -0.701 0.000 1.186 162 N HN 0.263 nan 8.380 nan 0.000 0.492 163 K N 0.775 121.021 120.400 -0.256 0.000 3.045 163 K HA 0.259 4.580 4.320 0.001 0.000 0.211 163 K C 0.871 177.485 176.600 0.023 0.000 1.141 163 K CA -0.418 55.813 56.287 -0.092 0.000 1.036 163 K CB 0.425 32.871 32.500 -0.090 0.000 0.851 163 K HN 0.814 nan 8.250 nan 0.000 0.462 164 G N 1.145 110.025 108.800 0.134 0.000 2.685 164 G HA2 -0.411 3.549 3.960 0.001 0.000 0.329 164 G HA3 -0.411 3.549 3.960 0.001 0.000 0.329 164 G C 1.099 176.198 174.900 0.332 0.000 1.271 164 G CA 0.660 45.929 45.100 0.281 0.000 1.003 164 G HN 0.442 nan 8.290 nan 0.000 0.549 165 c N 1.584 120.293 118.600 0.181 0.000 2.466 165 c HA 0.138 4.708 4.570 0.001 0.000 0.283 165 c C 2.090 176.265 174.090 0.142 0.000 1.472 165 c CA 0.914 57.340 56.329 0.162 0.000 1.765 165 c CB -1.352 41.207 42.510 0.082 0.000 1.724 165 c HN 0.551 nan 8.230 nan 0.000 0.560 166 N N 0.627 119.392 118.700 0.109 0.000 2.268 166 N HA 0.277 5.017 4.740 0.001 0.000 0.204 166 N C 0.686 176.211 175.510 0.026 0.000 1.124 166 N CA 0.835 53.915 53.050 0.050 0.000 0.838 166 N CB 0.575 39.066 38.487 0.008 0.000 0.994 166 N HN 0.621 nan 8.380 nan 0.000 0.489 167 G N -1.194 107.658 108.800 0.087 0.000 2.515 167 G HA2 0.325 4.285 3.960 0.001 0.000 0.686 167 G HA3 0.325 4.285 3.960 0.001 0.000 0.686 167 G C -0.461 174.068 174.900 -0.618 0.000 1.274 167 G CA -0.590 44.463 45.100 -0.077 0.000 0.874 167 G HN 0.478 nan 8.290 nan 0.000 0.631 168 G N -1.346 106.819 108.800 -1.058 0.000 2.341 168 G HA2 0.763 4.724 3.960 0.001 0.000 0.299 168 G HA3 0.763 4.724 3.960 0.001 0.000 0.299 168 G C -1.714 172.745 174.900 -0.734 0.000 1.274 168 G CA 0.129 44.343 45.100 -1.477 0.000 0.853 168 G HN 1.715 nan 8.290 nan 0.000 0.493 169 F N -0.432 119.092 119.950 -0.710 0.000 2.599 169 F HA 0.538 5.066 4.527 0.001 0.000 0.311 169 F C 1.261 176.925 175.800 -0.226 0.000 1.076 169 F CA -1.124 56.680 58.000 -0.327 0.000 0.937 169 F CB 2.264 41.079 39.000 -0.310 0.000 1.282 169 F HN 0.399 nan 8.300 nan 0.000 0.460 170 M N 1.074 120.086 119.600 -0.981 0.000 2.159 170 M HA -0.098 4.382 4.480 0.001 0.000 0.263 170 M C 2.128 177.779 176.300 -1.082 0.000 1.063 170 M CA 2.332 57.049 55.300 -0.973 0.000 1.110 170 M CB -0.983 31.028 32.600 -0.981 0.000 1.374 170 M HN 0.739 nan 8.290 nan 0.000 0.411 171 T N -2.660 111.476 114.554 -0.696 0.000 2.821 171 T HA -0.117 4.234 4.350 0.001 0.000 0.267 171 T C 1.888 176.357 174.700 -0.385 0.000 1.046 171 T CA 1.750 63.505 62.100 -0.575 0.000 1.139 171 T CB -1.328 67.400 68.868 -0.234 0.000 0.871 171 T HN 0.545 nan 8.240 nan 0.000 0.454 172 T N 0.514 114.995 114.554 -0.122 0.000 2.867 172 T HA 0.229 4.579 4.350 0.001 0.000 0.268 172 T C 2.318 176.981 174.700 -0.061 0.000 1.057 172 T CA 0.863 62.985 62.100 0.036 0.000 1.136 172 T CB -0.759 68.158 68.868 0.081 0.000 0.874 172 T HN 0.498 nan 8.240 nan 0.000 0.466 173 A N 1.239 123.931 122.820 -0.213 0.000 1.902 173 A HA 0.139 4.459 4.320 0.001 0.000 0.217 173 A C 1.981 179.488 177.584 -0.128 0.000 1.181 173 A CA 1.204 53.130 52.037 -0.184 0.000 0.623 173 A CB -1.065 17.823 19.000 -0.187 0.000 0.818 173 A HN 0.465 nan 8.150 nan 0.000 0.443 174 F N -0.130 119.734 119.950 -0.142 0.000 2.171 174 F HA -0.148 4.379 4.527 0.001 0.000 0.300 174 F C 2.508 178.304 175.800 -0.008 0.000 1.090 174 F CA 1.498 59.431 58.000 -0.112 0.000 1.293 174 F CB -0.987 37.871 39.000 -0.238 0.000 1.013 174 F HN 0.276 nan 8.300 nan 0.000 0.486 175 Q N -0.304 119.613 119.800 0.196 0.000 2.124 175 Q HA -0.246 4.094 4.340 0.001 0.000 0.202 175 Q C 2.156 178.260 176.000 0.172 0.000 0.977 175 Q CA 1.728 57.703 55.803 0.286 0.000 0.850 175 Q CB -0.910 28.062 28.738 0.390 0.000 0.901 175 Q HN 0.553 nan 8.270 nan 0.000 0.429 176 Y N -0.015 120.140 120.300 -0.242 0.000 2.145 176 Y HA -0.167 4.384 4.550 0.001 0.000 0.286 176 Y C 1.729 177.493 175.900 -0.226 0.000 1.145 176 Y CA 1.870 59.607 58.100 -0.605 0.000 1.148 176 Y CB -0.318 37.477 38.460 -1.107 0.000 0.981 176 Y HN 0.151 nan 8.280 nan 0.000 0.507 177 I N 0.206 120.606 120.570 -0.284 0.000 2.208 177 I HA -0.345 3.825 4.170 0.001 0.000 0.245 177 I C 2.341 178.313 176.117 -0.242 0.000 1.097 177 I CA 1.712 62.828 61.300 -0.307 0.000 1.363 177 I CB -0.464 37.537 38.000 0.001 0.000 1.051 177 I HN 0.302 nan 8.210 nan 0.000 0.413 178 I N 0.596 121.115 120.570 -0.084 0.000 2.142 178 I HA -0.284 3.886 4.170 0.001 0.000 0.240 178 I C 2.156 178.229 176.117 -0.074 0.000 1.078 178 I CA 1.417 62.699 61.300 -0.030 0.000 1.343 178 I CB -0.579 37.462 38.000 0.067 0.000 1.046 178 I HN 0.220 nan 8.210 nan 0.000 0.405 179 D N 0.735 121.095 120.400 -0.065 0.000 2.097 179 D HA -0.218 4.423 4.640 0.001 0.000 0.195 179 D C 1.841 178.045 176.300 -0.160 0.000 0.989 179 D CA 1.442 55.416 54.000 -0.044 0.000 0.827 179 D CB -0.660 40.198 40.800 0.097 0.000 0.966 179 D HN 0.248 nan 8.370 nan 0.000 0.456 180 N N 0.571 119.028 118.700 -0.406 0.000 2.520 180 N HA -0.127 4.614 4.740 0.001 0.000 0.185 180 N C -0.260 175.044 175.510 -0.344 0.000 1.068 180 N CA 0.398 53.134 53.050 -0.523 0.000 0.911 180 N CB 0.004 37.799 38.487 -1.153 0.000 0.961 180 N HN -0.001 nan 8.380 nan 0.000 0.446 181 K N -1.522 118.740 120.400 -0.230 0.000 3.069 181 K HA -0.157 4.164 4.320 0.001 0.000 0.267 181 K C -0.184 176.371 176.600 -0.076 0.000 1.082 181 K CA 0.440 56.663 56.287 -0.107 0.000 0.782 181 K CB -1.829 30.645 32.500 -0.043 0.000 1.230 181 K HN 0.500 nan 8.250 nan 0.000 0.488 182 G N -0.088 108.620 108.800 -0.153 0.000 2.350 182 G HA2 0.365 4.325 3.960 0.001 0.000 0.305 182 G HA3 0.365 4.325 3.960 0.001 0.000 0.305 182 G C -1.794 173.079 174.900 -0.046 0.000 1.479 182 G CA -0.630 44.458 45.100 -0.020 0.000 0.949 182 G HN 0.161 nan 8.290 nan 0.000 0.651 183 I N 0.282 120.951 120.570 0.164 0.000 2.686 183 I HA 0.474 4.644 4.170 0.001 0.000 0.295 183 I C -1.024 175.293 176.117 0.333 0.000 1.114 183 I CA -1.011 60.438 61.300 0.249 0.000 1.038 183 I CB 2.001 40.078 38.000 0.129 0.000 1.238 183 I HN 0.515 nan 8.210 nan 0.000 0.420 184 D N 4.093 124.734 120.400 0.403 0.000 2.358 184 D HA 0.223 4.864 4.640 0.001 0.000 0.244 184 D C -0.088 176.324 176.300 0.187 0.000 1.163 184 D CA 0.100 54.279 54.000 0.298 0.000 0.945 184 D CB 1.431 42.457 40.800 0.377 0.000 1.152 184 D HN 0.569 nan 8.370 nan 0.000 0.451 185 S N -0.608 115.193 115.700 0.168 0.000 2.603 185 S HA 0.023 4.494 4.470 0.001 0.000 0.268 185 S C 0.844 175.508 174.600 0.106 0.000 1.317 185 S CA -0.513 57.757 58.200 0.116 0.000 1.012 185 S CB 1.426 64.693 63.200 0.110 0.000 0.926 185 S HN 0.446 nan 8.310 nan 0.000 0.539 186 D N 1.923 122.367 120.400 0.073 0.000 2.144 186 D HA -0.054 4.586 4.640 0.001 0.000 0.200 186 D C 2.047 178.401 176.300 0.089 0.000 0.978 186 D CA 1.466 55.509 54.000 0.072 0.000 0.833 186 D CB -0.430 40.407 40.800 0.061 0.000 0.961 186 D HN 0.710 nan 8.370 nan 0.000 0.470 187 A N 0.126 122.986 122.820 0.068 0.000 1.908 187 A HA -0.193 4.128 4.320 0.001 0.000 0.218 187 A C 2.325 179.913 177.584 0.006 0.000 1.181 187 A CA 2.436 54.498 52.037 0.042 0.000 0.627 187 A CB -0.953 18.066 19.000 0.032 0.000 0.818 187 A HN 0.402 nan 8.150 nan 0.000 0.445 188 S N -3.521 112.174 115.700 -0.008 0.000 2.470 188 S HA 0.044 4.515 4.470 0.001 0.000 0.225 188 S C 0.506 175.088 174.600 -0.030 0.000 1.006 188 S CA 0.701 58.819 58.200 -0.136 0.000 0.934 188 S CB -0.153 62.890 63.200 -0.262 0.000 0.778 188 S HN 0.517 nan 8.310 nan 0.000 0.517 189 Y N 3.196 123.466 120.300 -0.051 0.000 2.490 189 Y HA 0.465 5.016 4.550 0.001 0.000 0.346 189 Y C -2.900 173.007 175.900 0.012 0.000 1.023 189 Y CA -3.543 54.546 58.100 -0.017 0.000 1.142 189 Y CB 0.791 39.262 38.460 0.019 0.000 1.126 189 Y HN 0.122 nan 8.280 nan 0.000 0.647 190 P HA -0.046 nan 4.420 nan 0.000 0.268 190 P C -0.617 176.806 177.300 0.204 0.000 1.208 190 P CA 0.152 63.360 63.100 0.179 0.000 0.777 190 P CB 1.133 32.904 31.700 0.118 0.000 0.875 191 Y N 2.552 122.888 120.300 0.059 0.000 2.402 191 Y HA 0.095 4.646 4.550 0.001 0.000 0.333 191 Y C 1.308 177.252 175.900 0.073 0.000 1.076 191 Y CA 0.413 58.541 58.100 0.045 0.000 1.299 191 Y CB 0.672 39.199 38.460 0.112 0.000 1.197 191 Y HN 0.229 nan 8.280 nan 0.000 0.517 192 K N 4.752 124.907 120.400 -0.407 0.000 2.374 192 K HA 0.305 4.625 4.320 0.001 0.000 0.202 192 K C 0.504 176.804 176.600 -0.500 0.000 1.040 192 K CA 0.455 56.555 56.287 -0.312 0.000 1.085 192 K CB 0.456 32.868 32.500 -0.147 0.000 0.873 192 K HN 0.808 nan 8.250 nan 0.000 0.539 193 A N 1.726 123.855 122.820 -1.152 0.000 2.745 193 A HA -0.226 4.095 4.320 0.001 0.000 0.296 193 A C 0.055 177.461 177.584 -0.296 0.000 1.500 193 A CA 1.269 52.856 52.037 -0.749 0.000 0.766 193 A CB -1.936 16.891 19.000 -0.288 0.000 1.030 193 A HN 0.371 nan 8.150 nan 0.000 0.489 194 M N -0.687 118.757 119.600 -0.260 0.000 2.578 194 M HA 0.341 4.821 4.480 0.001 0.000 0.276 194 M C -1.391 174.868 176.300 -0.069 0.000 1.245 194 M CA -0.735 54.497 55.300 -0.113 0.000 0.871 194 M CB 1.773 34.320 32.600 -0.088 0.000 1.722 194 M HN 0.235 nan 8.290 nan 0.000 0.473 195 D N 3.175 123.560 120.400 -0.024 0.000 2.411 195 D HA 0.286 4.927 4.640 0.001 0.000 0.225 195 D C -0.660 175.644 176.300 0.007 0.000 1.156 195 D CA 0.206 54.207 54.000 0.003 0.000 0.874 195 D CB 0.916 41.725 40.800 0.016 0.000 1.034 195 D HN 0.459 nan 8.370 nan 0.000 0.502 196 Q N 0.743 120.554 119.800 0.019 0.000 2.495 196 Q HA 0.326 4.667 4.340 0.001 0.000 0.283 196 Q C -0.014 176.019 176.000 0.055 0.000 1.097 196 Q CA -1.045 54.778 55.803 0.032 0.000 0.836 196 Q CB 2.241 31.000 28.738 0.036 0.000 1.426 196 Q HN 0.183 nan 8.270 nan 0.000 0.459 197 K N 0.552 120.983 120.400 0.051 0.000 2.436 197 K HA 0.025 4.346 4.320 0.001 0.000 0.275 197 K C -0.370 176.293 176.600 0.104 0.000 0.999 197 K CA -0.250 56.073 56.287 0.060 0.000 0.980 197 K CB 0.562 33.085 32.500 0.040 0.000 0.919 197 K HN 0.653 nan 8.250 nan 0.000 0.484 198 c N 4.739 123.412 118.600 0.121 0.000 2.633 198 c HA 0.042 4.613 4.570 0.001 0.000 0.415 198 c C 0.569 174.770 174.090 0.184 0.000 1.393 198 c CA 0.132 56.578 56.329 0.194 0.000 1.700 198 c CB -0.797 41.818 42.510 0.175 0.000 2.541 198 c HN 0.895 nan 8.230 nan 0.000 0.603 199 Q N 3.683 123.618 119.800 0.225 0.000 2.141 199 Q HA 0.084 4.425 4.340 0.001 0.000 0.248 199 Q C -0.638 175.342 176.000 -0.034 0.000 0.834 199 Q CA -0.381 55.382 55.803 -0.067 0.000 1.096 199 Q CB 0.419 28.896 28.738 -0.435 0.000 1.189 199 Q HN 0.903 nan 8.270 nan 0.000 0.471 200 Y N 2.127 122.569 120.300 0.236 0.000 2.810 200 Y HA -0.112 4.438 4.550 0.001 0.000 0.332 200 Y C -0.284 175.705 175.900 0.148 0.000 1.243 200 Y CA 0.632 58.907 58.100 0.291 0.000 1.537 200 Y CB 0.390 39.028 38.460 0.297 0.000 1.265 200 Y HN -0.002 nan 8.280 nan 0.000 0.572 201 D N 4.069 124.091 120.400 -0.631 0.000 2.469 201 D HA 0.122 4.762 4.640 0.001 0.000 0.251 201 D C 0.664 176.554 176.300 -0.683 0.000 1.173 201 D CA 0.196 53.923 54.000 -0.455 0.000 0.882 201 D CB 1.273 42.035 40.800 -0.065 0.000 1.129 201 D HN 0.672 nan 8.370 nan 0.000 0.549 202 S N 3.503 118.815 115.700 -0.646 0.000 2.420 202 S HA -0.253 4.217 4.470 0.001 0.000 0.237 202 S C 1.726 176.194 174.600 -0.221 0.000 1.023 202 S CA 0.985 58.989 58.200 -0.328 0.000 0.991 202 S CB -0.094 63.082 63.200 -0.039 0.000 0.792 202 S HN 0.559 nan 8.310 nan 0.000 0.488 203 K N 0.486 120.720 120.400 -0.276 0.000 2.211 203 K HA -0.123 4.197 4.320 0.001 0.000 0.204 203 K C 0.328 176.555 176.600 -0.622 0.000 1.047 203 K CA 1.279 57.298 56.287 -0.447 0.000 0.935 203 K CB -0.185 31.961 32.500 -0.590 0.000 0.728 203 K HN 0.629 nan 8.250 nan 0.000 0.452 204 Y N 0.537 120.777 120.300 -0.100 0.000 2.720 204 Y HA 0.229 4.779 4.550 0.001 0.000 0.277 204 Y C -0.078 175.817 175.900 -0.008 0.000 1.144 204 Y CA -0.764 57.309 58.100 -0.045 0.000 1.221 204 Y CB 0.342 38.779 38.460 -0.037 0.000 1.163 204 Y HN -0.078 nan 8.280 nan 0.000 0.537 205 R N 1.278 121.813 120.500 0.058 0.000 2.484 205 R HA 0.262 4.602 4.340 0.001 0.000 0.293 205 R C 0.745 177.115 176.300 0.117 0.000 1.023 205 R CA 0.742 56.922 56.100 0.133 0.000 1.037 205 R CB 0.685 31.070 30.300 0.143 0.000 0.951 205 R HN 0.383 nan 8.270 nan 0.000 0.418 206 A N 3.536 126.436 122.820 0.133 0.000 2.324 206 A HA 0.444 4.765 4.320 0.001 0.000 0.220 206 A C 0.044 177.676 177.584 0.081 0.000 1.209 206 A CA 0.622 52.719 52.037 0.100 0.000 0.918 206 A CB 0.494 19.555 19.000 0.103 0.000 0.959 206 A HN 0.806 nan 8.150 nan 0.000 0.507 207 A N -1.281 121.592 122.820 0.089 0.000 2.586 207 A HA 0.698 5.019 4.320 0.001 0.000 0.290 207 A C -0.373 177.248 177.584 0.062 0.000 1.086 207 A CA 0.197 52.272 52.037 0.064 0.000 0.665 207 A CB 0.349 19.381 19.000 0.054 0.000 1.279 207 A HN 0.898 nan 8.150 nan 0.000 0.423 208 T N -2.728 111.849 114.554 0.038 0.000 2.883 208 T HA 0.690 5.040 4.350 0.001 0.000 0.296 208 T C -0.852 173.854 174.700 0.011 0.000 1.117 208 T CA -0.554 61.559 62.100 0.021 0.000 1.006 208 T CB 1.241 70.119 68.868 0.017 0.000 1.191 208 T HN 1.952 nan 8.240 nan 0.000 0.508 209 C N 1.681 120.983 119.300 0.003 0.000 2.535 209 C HA 0.760 5.220 4.460 0.001 0.000 0.319 209 C C 1.489 176.482 174.990 0.006 0.000 1.171 209 C CA 0.241 59.262 59.018 0.005 0.000 1.394 209 C CB 0.897 28.658 27.740 0.035 0.000 1.990 209 C HN 1.153 nan 8.230 nan 0.000 0.466 210 S N 3.248 118.947 115.700 -0.002 0.000 2.497 210 S HA 0.284 4.755 4.470 0.001 0.000 0.221 210 S C 0.158 174.755 174.600 -0.006 0.000 1.037 210 S CA 0.079 58.277 58.200 -0.003 0.000 0.920 210 S CB -0.040 63.155 63.200 -0.009 0.000 0.800 210 S HN 0.963 nan 8.310 nan 0.000 0.505 211 K N -0.727 119.665 120.400 -0.013 0.000 2.735 211 K HA 0.489 4.810 4.320 0.001 0.000 0.295 211 K C -1.880 174.691 176.600 -0.048 0.000 1.052 211 K CA -1.158 55.101 56.287 -0.046 0.000 0.853 211 K CB 0.409 32.841 32.500 -0.115 0.000 1.535 211 K HN 0.271 nan 8.250 nan 0.000 0.383 212 Y N -1.975 118.221 120.300 -0.174 0.000 2.615 212 Y HA 0.757 5.308 4.550 0.001 0.000 0.341 212 Y C -1.432 174.286 175.900 -0.302 0.000 1.089 212 Y CA -0.943 56.962 58.100 -0.324 0.000 1.049 212 Y CB 2.278 40.574 38.460 -0.273 0.000 1.296 212 Y HN 0.588 nan 8.280 nan 0.000 0.470 213 T N 1.861 116.193 114.554 -0.370 0.000 2.848 213 T HA 0.368 4.719 4.350 0.001 0.000 0.285 213 T C -1.174 173.435 174.700 -0.151 0.000 0.995 213 T CA -0.865 61.010 62.100 -0.375 0.000 0.970 213 T CB 1.487 69.978 68.868 -0.630 0.000 0.976 213 T HN 0.649 nan 8.240 nan 0.000 0.441 214 E N 2.353 122.564 120.200 0.019 0.000 2.191 214 E HA 0.501 4.852 4.350 0.001 0.000 0.278 214 E C -0.519 176.110 176.600 0.047 0.000 0.972 214 E CA -0.664 55.796 56.400 0.100 0.000 0.804 214 E CB 1.652 31.466 29.700 0.191 0.000 1.110 214 E HN 0.410 nan 8.360 nan 0.000 0.394 215 L N 3.799 125.032 121.223 0.017 0.000 2.360 215 L HA 0.426 4.767 4.340 0.001 0.000 0.271 215 L C -1.994 174.882 176.870 0.008 0.000 1.057 215 L CA -2.319 52.504 54.840 -0.029 0.000 0.803 215 L CB 0.845 42.829 42.059 -0.125 0.000 1.207 215 L HN 0.312 nan 8.230 nan 0.000 0.445 216 P HA -0.099 nan 4.420 nan 0.000 0.268 216 P C -0.822 176.486 177.300 0.013 0.000 1.204 216 P CA -0.072 63.056 63.100 0.047 0.000 0.768 216 P CB 0.293 32.032 31.700 0.065 0.000 0.842 217 Y N 3.237 123.488 120.300 -0.083 0.000 2.811 217 Y HA 0.151 4.701 4.550 0.001 0.000 0.334 217 Y C 1.654 177.515 175.900 -0.064 0.000 1.247 217 Y CA 1.547 59.569 58.100 -0.130 0.000 1.526 217 Y CB -0.356 38.006 38.460 -0.163 0.000 1.284 217 Y HN 0.860 nan 8.280 nan 0.000 0.586 218 G N 5.231 113.389 108.800 -1.070 0.000 2.212 218 G HA2 -0.336 3.624 3.960 0.001 0.000 0.267 218 G HA3 -0.336 3.624 3.960 0.001 0.000 0.267 218 G C 0.198 174.895 174.900 -0.340 0.000 1.002 218 G CA 0.389 44.966 45.100 -0.871 0.000 0.729 218 G HN 0.715 nan 8.290 nan 0.000 0.517 219 R N 0.198 120.575 120.500 -0.205 0.000 2.565 219 R HA 0.265 4.606 4.340 0.001 0.000 0.286 219 R C 0.941 177.231 176.300 -0.016 0.000 1.256 219 R CA -0.311 55.745 56.100 -0.073 0.000 1.238 219 R CB 0.455 30.737 30.300 -0.030 0.000 1.153 219 R HN 0.498 nan 8.270 nan 0.000 0.553 220 E N 1.302 121.532 120.200 0.050 0.000 2.268 220 E HA -0.178 4.173 4.350 0.001 0.000 0.195 220 E C 1.052 177.785 176.600 0.223 0.000 0.995 220 E CA 1.102 57.637 56.400 0.226 0.000 0.836 220 E CB 0.266 30.176 29.700 0.350 0.000 0.763 220 E HN 0.577 nan 8.360 nan 0.000 0.491 221 D N 0.606 121.065 120.400 0.098 0.000 2.123 221 D HA -0.117 4.524 4.640 0.001 0.000 0.200 221 D C 1.998 178.346 176.300 0.080 0.000 0.976 221 D CA 0.752 54.788 54.000 0.061 0.000 0.831 221 D CB -0.396 40.425 40.800 0.035 0.000 0.974 221 D HN 0.078 nan 8.370 nan 0.000 0.469 222 V N 0.860 120.817 119.914 0.072 0.000 2.453 222 V HA -0.156 3.964 4.120 0.001 0.000 0.247 222 V C 2.591 178.698 176.094 0.022 0.000 1.048 222 V CA 0.956 63.300 62.300 0.073 0.000 1.049 222 V CB -0.573 31.280 31.823 0.049 0.000 0.672 222 V HN 0.122 nan 8.190 nan 0.000 0.457 223 L N 0.748 121.978 121.223 0.012 0.000 2.046 223 L HA -0.165 4.175 4.340 0.001 0.000 0.208 223 L C 2.406 179.367 176.870 0.151 0.000 1.077 223 L CA 2.190 57.003 54.840 -0.044 0.000 0.747 223 L CB -0.835 41.076 42.059 -0.247 0.000 0.896 223 L HN 0.275 nan 8.230 nan 0.000 0.432 224 K N -0.453 120.140 120.400 0.322 0.000 2.032 224 K HA -0.282 4.039 4.320 0.001 0.000 0.209 224 K C 2.165 178.894 176.600 0.215 0.000 1.048 224 K CA 1.986 58.404 56.287 0.218 0.000 0.927 224 K CB -0.251 32.165 32.500 -0.140 0.000 0.712 224 K HN 0.571 nan 8.250 nan 0.000 0.441 225 E N -0.219 120.082 120.200 0.168 0.000 2.051 225 E HA -0.210 4.141 4.350 0.001 0.000 0.192 225 E C 1.813 178.560 176.600 0.246 0.000 0.991 225 E CA 1.165 57.692 56.400 0.212 0.000 0.799 225 E CB -0.162 29.681 29.700 0.238 0.000 0.748 225 E HN 0.442 nan 8.360 nan 0.000 0.449 226 A N 0.487 123.399 122.820 0.153 0.000 1.902 226 A HA -0.141 4.180 4.320 0.001 0.000 0.217 226 A C 2.414 180.043 177.584 0.075 0.000 1.181 226 A CA 1.522 53.577 52.037 0.031 0.000 0.623 226 A CB -0.706 18.146 19.000 -0.246 0.000 0.818 226 A HN 0.233 nan 8.150 nan 0.000 0.443 227 V N -0.198 119.847 119.914 0.217 0.000 2.343 227 V HA -0.250 3.870 4.120 0.001 0.000 0.247 227 V C 2.991 179.426 176.094 0.568 0.000 1.051 227 V CA 2.017 64.555 62.300 0.396 0.000 1.036 227 V CB -1.190 30.980 31.823 0.577 0.000 0.654 227 V HN 0.616 nan 8.190 nan 0.000 0.451 228 A N 0.026 123.128 122.820 0.471 0.000 1.968 228 A HA -0.110 4.210 4.320 0.001 0.000 0.217 228 A C 1.998 179.768 177.584 0.309 0.000 1.169 228 A CA 1.636 53.877 52.037 0.340 0.000 0.638 228 A CB -0.337 18.860 19.000 0.328 0.000 0.812 228 A HN 0.598 nan 8.150 nan 0.000 0.446 229 N N -1.169 117.697 118.700 0.276 0.000 2.368 229 N HA 0.052 4.793 4.740 0.001 0.000 0.178 229 N C 1.248 176.857 175.510 0.165 0.000 1.076 229 N CA 0.550 53.727 53.050 0.212 0.000 0.889 229 N CB 0.194 38.777 38.487 0.161 0.000 1.040 229 N HN 0.290 nan 8.380 nan 0.000 0.463 230 K N 0.124 120.557 120.400 0.056 0.000 2.286 230 K HA 0.330 4.651 4.320 0.001 0.000 0.203 230 K C 1.084 177.481 176.600 -0.338 0.000 1.078 230 K CA 0.587 56.747 56.287 -0.211 0.000 0.957 230 K CB 0.786 32.873 32.500 -0.689 0.000 1.018 230 K HN 0.200 nan 8.250 nan 0.000 0.484 231 G N 1.068 109.670 108.800 -0.329 0.000 2.346 231 G HA2 -0.026 3.935 3.960 0.001 0.000 0.294 231 G HA3 -0.026 3.935 3.960 0.001 0.000 0.294 231 G C -3.091 171.484 174.900 -0.542 0.000 1.294 231 G CA -1.206 43.345 45.100 -0.915 0.000 0.962 231 G HN -0.213 nan 8.290 nan 0.000 0.508 232 P HA 0.322 nan 4.420 nan 0.000 0.263 232 P C -0.174 177.068 177.300 -0.097 0.000 1.175 232 P CA -0.008 62.976 63.100 -0.193 0.000 0.761 232 P CB 0.831 32.432 31.700 -0.165 0.000 0.794 233 V N 3.814 123.723 119.914 -0.008 0.000 2.448 233 V HA 0.200 4.321 4.120 0.001 0.000 0.295 233 V C 0.242 176.348 176.094 0.020 0.000 1.025 233 V CA -0.419 61.900 62.300 0.031 0.000 0.859 233 V CB 1.843 33.673 31.823 0.012 0.000 0.988 233 V HN 0.439 nan 8.190 nan 0.000 0.431 234 S N 3.875 119.614 115.700 0.065 0.000 2.533 234 S HA 0.519 4.990 4.470 0.001 0.000 0.282 234 S C -0.107 174.471 174.600 -0.038 0.000 1.304 234 S CA -0.339 57.866 58.200 0.008 0.000 1.063 234 S CB 0.921 64.153 63.200 0.052 0.000 0.881 234 S HN 0.919 nan 8.310 nan 0.000 0.493 235 V N 0.403 120.267 119.914 -0.083 0.000 3.188 235 V HA 1.022 5.142 4.120 0.001 0.000 0.305 235 V C -0.058 175.998 176.094 -0.064 0.000 1.232 235 V CA -1.004 61.265 62.300 -0.051 0.000 1.043 235 V CB 1.668 33.441 31.823 -0.083 0.000 1.068 235 V HN 0.830 nan 8.190 nan 0.000 0.439 236 G N 0.271 109.091 108.800 0.033 0.000 2.420 236 G HA2 0.810 4.770 3.960 0.001 0.000 0.331 236 G HA3 0.810 4.770 3.960 0.001 0.000 0.331 236 G C -0.688 174.230 174.900 0.029 0.000 1.168 236 G CA -0.285 44.824 45.100 0.015 0.000 0.936 236 G HN 1.932 nan 8.290 nan 0.000 0.479 237 V N -1.095 118.804 119.914 -0.025 0.000 3.130 237 V HA 0.719 4.840 4.120 0.001 0.000 0.310 237 V C -1.202 174.849 176.094 -0.070 0.000 1.158 237 V CA -1.283 60.998 62.300 -0.032 0.000 1.029 237 V CB 2.244 34.035 31.823 -0.054 0.000 1.057 237 V HN 0.580 nan 8.190 nan 0.000 0.436 238 D N 1.856 122.215 120.400 -0.068 0.000 2.411 238 D HA 0.634 5.274 4.640 0.001 0.000 0.225 238 D C 0.546 176.736 176.300 -0.184 0.000 1.156 238 D CA 0.287 54.248 54.000 -0.064 0.000 0.874 238 D CB 1.331 42.150 40.800 0.031 0.000 1.034 238 D HN 0.971 nan 8.370 nan 0.000 0.502 239 A N 4.380 126.980 122.820 -0.366 0.000 2.430 239 A HA 0.047 4.367 4.320 0.001 0.000 0.243 239 A C 1.203 178.472 177.584 -0.525 0.000 1.254 239 A CA -0.451 51.115 52.037 -0.786 0.000 0.914 239 A CB -0.199 18.010 19.000 -1.318 0.000 0.998 239 A HN 0.603 nan 8.150 nan 0.000 0.515 240 R N 0.380 120.674 120.500 -0.343 0.000 5.015 240 R HA 0.120 4.460 4.340 0.001 0.000 0.181 240 R C -1.177 174.635 176.300 -0.813 0.000 2.160 240 R CA 0.317 56.178 56.100 -0.399 0.000 1.752 240 R CB -1.143 28.971 30.300 -0.310 0.000 1.324 240 R HN 0.527 nan 8.270 nan 0.000 0.820 241 H N -1.080 117.620 119.070 -0.616 0.000 2.947 241 H HA 0.217 4.773 4.556 0.001 0.000 0.354 241 H C -2.181 172.781 175.328 -0.610 0.000 1.085 241 H CA -2.133 53.682 56.048 -0.389 0.000 1.253 241 H CB 2.444 32.154 29.762 -0.086 0.000 1.757 241 H HN -0.069 nan 8.280 nan 0.000 0.523 242 P HA -0.251 nan 4.420 nan 0.000 0.216 242 P C 1.443 178.722 177.300 -0.036 0.000 1.150 242 P CA 2.132 65.150 63.100 -0.136 0.000 0.843 242 P CB 0.280 31.625 31.700 -0.592 0.000 0.787 243 S N -1.580 114.189 115.700 0.116 0.000 2.370 243 S HA -0.226 4.244 4.470 0.001 0.000 0.226 243 S C 1.898 176.733 174.600 0.391 0.000 1.033 243 S CA 1.109 59.544 58.200 0.392 0.000 1.011 243 S CB -1.746 61.782 63.200 0.548 0.000 0.852 243 S HN 0.068 nan 8.310 nan 0.000 0.457 244 F N 1.981 121.945 119.950 0.023 0.000 2.128 244 F HA 0.132 4.659 4.527 0.001 0.000 0.295 244 F C 1.755 177.659 175.800 0.173 0.000 1.100 244 F CA 0.664 58.510 58.000 -0.256 0.000 1.260 244 F CB -0.460 38.274 39.000 -0.442 0.000 1.009 244 F HN 0.102 nan 8.300 nan 0.000 0.476 245 F N 0.581 120.857 119.950 0.544 0.000 2.161 245 F HA -0.164 4.364 4.527 0.001 0.000 0.300 245 F C 1.911 177.957 175.800 0.410 0.000 1.089 245 F CA 1.118 59.400 58.000 0.470 0.000 1.282 245 F CB -1.362 37.718 39.000 0.133 0.000 1.010 245 F HN -0.030 nan 8.300 nan 0.000 0.485 246 L N -1.648 119.826 121.223 0.419 0.000 2.667 246 L HA 0.103 4.443 4.340 0.001 0.000 0.232 246 L C 0.081 177.037 176.870 0.143 0.000 1.138 246 L CA -0.466 54.524 54.840 0.249 0.000 0.921 246 L CB -0.836 41.320 42.059 0.161 0.000 1.180 246 L HN 0.012 nan 8.230 nan 0.000 0.487 247 Y N 1.880 122.180 120.300 0.000 0.000 2.895 247 Y HA -0.172 4.379 4.550 0.001 0.000 0.334 247 Y C 1.397 177.124 175.900 -0.288 0.000 1.261 247 Y CA 0.796 58.805 58.100 -0.152 0.000 1.560 247 Y CB 0.372 38.584 38.460 -0.413 0.000 1.253 247 Y HN 0.051 nan 8.280 nan 0.000 0.582 248 R N 2.441 122.419 120.500 -0.871 0.000 2.125 248 R HA 0.228 4.568 4.340 0.001 0.000 0.195 248 R C -0.443 175.280 176.300 -0.963 0.000 1.138 248 R CA 0.869 56.543 56.100 -0.710 0.000 1.123 248 R CB 0.138 30.240 30.300 -0.330 0.000 1.049 248 R HN 0.769 nan 8.270 nan 0.000 0.503 249 S N -1.646 113.489 115.700 -0.942 0.000 2.615 249 S HA 0.682 5.153 4.470 0.001 0.000 0.269 249 S C -0.238 174.271 174.600 -0.151 0.000 1.161 249 S CA -0.250 57.635 58.200 -0.524 0.000 0.817 249 S CB 1.762 64.830 63.200 -0.220 0.000 1.131 249 S HN 0.683 nan 8.310 nan 0.000 0.467 250 G N -0.431 108.425 108.800 0.093 0.000 2.500 250 G HA2 0.094 4.055 3.960 0.001 0.000 0.209 250 G HA3 0.094 4.055 3.960 0.001 0.000 0.209 250 G C -1.150 173.937 174.900 0.313 0.000 1.283 250 G CA -0.418 44.814 45.100 0.221 0.000 0.960 250 G HN 1.723 nan 8.290 nan 0.000 0.528 251 V N 1.060 121.161 119.914 0.312 0.000 2.364 251 V HA 0.472 4.593 4.120 0.001 0.000 0.272 251 V C 0.118 176.401 176.094 0.315 0.000 1.036 251 V CA -0.343 62.109 62.300 0.253 0.000 0.880 251 V CB 1.024 32.983 31.823 0.226 0.000 0.991 251 V HN 0.817 nan 8.190 nan 0.000 0.460 252 Y N 6.272 126.561 120.300 -0.019 0.000 2.402 252 Y HA 0.446 4.997 4.550 0.001 0.000 0.333 252 Y C -0.803 175.069 175.900 -0.048 0.000 1.076 252 Y CA -0.165 57.711 58.100 -0.374 0.000 1.299 252 Y CB 0.540 38.657 38.460 -0.572 0.000 1.197 252 Y HN 0.645 nan 8.280 nan 0.000 0.517 253 Y N 5.763 125.623 120.300 -0.733 0.000 2.330 253 Y HA 0.349 4.900 4.550 0.001 0.000 0.324 253 Y C -1.782 173.894 175.900 -0.373 0.000 1.093 253 Y CA -1.074 56.731 58.100 -0.492 0.000 1.103 253 Y CB 1.077 39.389 38.460 -0.247 0.000 1.183 253 Y HN 0.667 nan 8.280 nan 0.000 0.433 254 E N 9.058 128.805 120.200 -0.755 0.000 2.186 254 E HA 0.462 4.813 4.350 0.001 0.000 0.255 254 E C -2.316 173.979 176.600 -0.507 0.000 0.881 254 E CA -2.834 53.237 56.400 -0.548 0.000 0.752 254 E CB 1.549 30.953 29.700 -0.495 0.000 1.176 254 E HN 0.383 nan 8.360 nan 0.000 0.421 255 P HA -0.185 nan 4.420 nan 0.000 0.220 255 P C 0.649 177.876 177.300 -0.123 0.000 1.144 255 P CA 1.057 64.012 63.100 -0.241 0.000 0.800 255 P CB 0.238 31.921 31.700 -0.029 0.000 0.772 256 S N -2.503 113.107 115.700 -0.150 0.000 2.593 256 S HA 0.037 4.508 4.470 0.001 0.000 0.217 256 S C 1.032 175.535 174.600 -0.163 0.000 0.966 256 S CA -0.495 57.654 58.200 -0.085 0.000 0.914 256 S CB -1.439 61.766 63.200 0.008 0.000 0.776 256 S HN 0.078 nan 8.310 nan 0.000 0.523 257 c N 3.238 121.650 118.600 -0.314 0.000 2.689 257 c HA 0.604 5.174 4.570 0.001 0.000 0.409 257 c C 1.341 175.401 174.090 -0.050 0.000 1.293 257 c CA 0.340 56.512 56.329 -0.261 0.000 2.136 257 c CB 0.269 42.515 42.510 -0.440 0.000 2.719 257 c HN 0.784 nan 8.230 nan 0.000 0.644 258 T N 1.199 115.773 114.554 0.035 0.000 2.742 258 T HA 0.380 4.731 4.350 0.001 0.000 0.282 258 T C -0.072 174.668 174.700 0.066 0.000 1.025 258 T CA -0.444 61.694 62.100 0.064 0.000 1.020 258 T CB 1.362 70.283 68.868 0.089 0.000 1.317 258 T HN 0.484 nan 8.240 nan 0.000 0.538 259 Q N 0.151 120.012 119.800 0.102 0.000 2.360 259 Q HA 0.341 4.682 4.340 0.001 0.000 0.202 259 Q C -0.137 175.956 176.000 0.156 0.000 0.915 259 Q CA 0.020 55.910 55.803 0.146 0.000 0.943 259 Q CB 0.118 28.978 28.738 0.203 0.000 1.064 259 Q HN 0.459 nan 8.270 nan 0.000 0.511 260 N N 1.154 119.916 118.700 0.104 0.000 2.663 260 N HA 0.055 4.796 4.740 0.001 0.000 0.250 260 N C -0.434 175.103 175.510 0.045 0.000 1.129 260 N CA -0.003 53.092 53.050 0.075 0.000 0.995 260 N CB 0.592 39.105 38.487 0.043 0.000 1.324 260 N HN 0.068 nan 8.380 nan 0.000 0.512 261 V N 0.637 120.587 119.914 0.060 0.000 2.963 261 V HA 0.211 4.332 4.120 0.001 0.000 0.306 261 V C 0.795 176.870 176.094 -0.031 0.000 1.077 261 V CA -0.212 62.099 62.300 0.019 0.000 1.124 261 V CB 0.832 32.688 31.823 0.055 0.000 0.987 261 V HN 0.681 nan 8.190 nan 0.000 0.487 262 N N -0.693 117.997 118.700 -0.017 0.000 1.986 262 N HA 0.166 4.907 4.740 0.001 0.000 0.227 262 N C -0.330 175.232 175.510 0.087 0.000 1.387 262 N CA -0.057 52.995 53.050 0.004 0.000 0.810 262 N CB -0.127 38.355 38.487 -0.008 0.000 1.140 262 N HN 0.954 nan 8.380 nan 0.000 0.504 263 H N -0.009 119.017 119.070 -0.073 0.000 2.759 263 H HA 0.715 5.272 4.556 0.001 0.000 0.354 263 H C -0.631 174.651 175.328 -0.077 0.000 1.074 263 H CA -0.733 55.276 56.048 -0.064 0.000 1.226 263 H CB 1.628 31.304 29.762 -0.144 0.000 1.648 263 H HN 0.218 nan 8.280 nan 0.000 0.529 264 G N 3.653 112.219 108.800 -0.391 0.000 2.325 264 G HA2 0.533 4.494 3.960 0.001 0.000 0.298 264 G HA3 0.533 4.494 3.960 0.001 0.000 0.298 264 G C -0.621 173.937 174.900 -0.571 0.000 1.134 264 G CA 0.107 44.989 45.100 -0.363 0.000 0.876 264 G HN 0.698 nan 8.290 nan 0.000 0.452 265 V N 0.517 120.195 119.914 -0.394 0.000 3.105 265 V HA 0.849 4.969 4.120 0.001 0.000 0.311 265 V C -1.047 174.931 176.094 -0.193 0.000 1.287 265 V CA -1.405 60.692 62.300 -0.338 0.000 1.066 265 V CB 1.778 33.427 31.823 -0.290 0.000 1.105 265 V HN 0.675 nan 8.190 nan 0.000 0.462 266 L N 0.840 121.977 121.223 -0.144 0.000 2.376 266 L HA 0.744 5.084 4.340 0.001 0.000 0.275 266 L C -0.698 176.176 176.870 0.007 0.000 0.987 266 L CA -0.331 54.469 54.840 -0.067 0.000 0.828 266 L CB 1.768 43.790 42.059 -0.061 0.000 1.249 266 L HN 0.619 nan 8.230 nan 0.000 0.409 267 V N 6.215 126.147 119.914 0.030 0.000 2.389 267 V HA 0.161 4.281 4.120 0.001 0.000 0.264 267 V C 0.892 177.111 176.094 0.208 0.000 1.049 267 V CA 0.175 62.551 62.300 0.126 0.000 0.932 267 V CB 1.154 32.992 31.823 0.025 0.000 1.011 267 V HN 0.686 nan 8.190 nan 0.000 0.475 268 V N 2.238 122.335 119.914 0.304 0.000 3.483 268 V HA 0.829 4.949 4.120 0.001 0.000 0.301 268 V C 0.645 177.022 176.094 0.472 0.000 1.389 268 V CA 0.646 63.175 62.300 0.381 0.000 1.101 268 V CB -0.226 31.823 31.823 0.376 0.000 0.971 268 V HN 0.967 nan 8.190 nan 0.000 0.434 269 G N -0.037 109.019 108.800 0.426 0.000 2.317 269 G HA2 0.517 4.477 3.960 0.001 0.000 0.293 269 G HA3 0.517 4.477 3.960 0.001 0.000 0.293 269 G C -1.587 173.549 174.900 0.394 0.000 1.287 269 G CA -0.079 45.176 45.100 0.259 0.000 0.850 269 G HN 1.129 nan 8.290 nan 0.000 0.515 270 Y N -2.488 117.906 120.300 0.156 0.000 2.677 270 Y HA 0.883 5.434 4.550 0.001 0.000 0.334 270 Y C 0.279 175.963 175.900 -0.361 0.000 1.196 270 Y CA -0.505 57.539 58.100 -0.095 0.000 1.059 270 Y CB 1.068 39.354 38.460 -0.290 0.000 1.315 270 Y HN 1.973 nan 8.280 nan 0.000 0.455 271 G N 0.575 108.991 108.800 -0.640 0.000 2.474 271 G HA2 0.483 4.443 3.960 0.001 0.000 0.234 271 G HA3 0.483 4.443 3.960 0.001 0.000 0.234 271 G C -2.261 172.046 174.900 -0.988 0.000 1.204 271 G CA -0.230 44.453 45.100 -0.695 0.000 0.939 271 G HN 1.313 nan 8.290 nan 0.000 0.491 272 D N -1.943 118.092 120.400 -0.610 0.000 2.803 272 D HA 0.519 5.159 4.640 0.001 0.000 0.218 272 D C -1.509 174.881 176.300 0.150 0.000 1.245 272 D CA -0.580 53.292 54.000 -0.214 0.000 0.821 272 D CB 2.052 42.766 40.800 -0.144 0.000 1.626 272 D HN 0.707 nan 8.370 nan 0.000 0.487 273 L N 2.278 123.666 121.223 0.276 0.000 2.345 273 L HA 0.551 4.891 4.340 0.001 0.000 0.274 273 L C -0.341 176.602 176.870 0.121 0.000 0.999 273 L CA 0.060 55.032 54.840 0.220 0.000 0.849 273 L CB 0.298 42.500 42.059 0.239 0.000 1.220 273 L HN 0.756 nan 8.230 nan 0.000 0.422 274 N N 4.013 122.758 118.700 0.075 0.000 2.747 274 N HA -0.226 4.515 4.740 0.001 0.000 0.249 274 N C 0.909 176.435 175.510 0.027 0.000 1.107 274 N CA 0.576 53.652 53.050 0.044 0.000 0.707 274 N CB -1.021 37.494 38.487 0.047 0.000 1.054 274 N HN 1.211 nan 8.380 nan 0.000 0.555 275 G N -0.651 108.160 108.800 0.018 0.000 2.308 275 G HA2 -0.313 3.647 3.960 0.001 0.000 0.221 275 G HA3 -0.313 3.647 3.960 0.001 0.000 0.221 275 G C -0.064 174.829 174.900 -0.012 0.000 1.032 275 G CA 0.186 45.282 45.100 -0.007 0.000 0.623 275 G HN 0.205 nan 8.290 nan 0.000 0.506 276 K N 2.642 123.056 120.400 0.024 0.000 2.363 276 K HA 0.299 4.620 4.320 0.001 0.000 0.289 276 K C 0.512 177.141 176.600 0.048 0.000 1.063 276 K CA 0.112 56.419 56.287 0.032 0.000 0.967 276 K CB 0.651 33.201 32.500 0.083 0.000 0.987 276 K HN 0.656 nan 8.250 nan 0.000 0.473 277 E N 2.502 122.670 120.200 -0.053 0.000 2.366 277 E HA 0.167 4.517 4.350 0.001 0.000 0.266 277 E C -0.387 176.153 176.600 -0.100 0.000 1.051 277 E CA -0.201 56.093 56.400 -0.176 0.000 0.884 277 E CB 0.523 30.074 29.700 -0.248 0.000 1.006 277 E HN 0.442 nan 8.360 nan 0.000 0.417 278 Y N -1.412 118.786 120.300 -0.170 0.000 2.670 278 Y HA 0.520 5.070 4.550 0.001 0.000 0.334 278 Y C -1.836 173.956 175.900 -0.180 0.000 1.185 278 Y CA -1.794 56.232 58.100 -0.124 0.000 1.053 278 Y CB 0.633 39.118 38.460 0.041 0.000 1.298 278 Y HN 0.463 nan 8.280 nan 0.000 0.459 279 W N 2.510 124.088 121.300 0.464 0.000 2.469 279 W HA 0.607 5.268 4.660 0.001 0.000 0.320 279 W C -0.980 175.808 176.519 0.449 0.000 1.086 279 W CA -0.883 56.693 57.345 0.385 0.000 1.211 279 W CB 1.924 31.539 29.460 0.258 0.000 1.298 279 W HN 0.519 nan 8.180 nan 0.000 0.525 280 L N 5.285 126.909 121.223 0.670 0.000 2.268 280 L HA 0.468 4.809 4.340 0.001 0.000 0.289 280 L C -0.697 176.430 176.870 0.427 0.000 1.064 280 L CA -0.355 54.774 54.840 0.481 0.000 0.824 280 L CB 0.196 42.496 42.059 0.402 0.000 1.202 280 L HN 0.172 nan 8.230 nan 0.000 0.433 281 V N 5.764 125.883 119.914 0.342 0.000 2.370 281 V HA 0.356 4.476 4.120 0.001 0.000 0.283 281 V C 0.185 176.330 176.094 0.084 0.000 1.023 281 V CA -0.855 61.567 62.300 0.203 0.000 0.857 281 V CB 1.356 33.253 31.823 0.123 0.000 0.985 281 V HN 0.676 nan 8.190 nan 0.000 0.443 282 K N 4.401 124.748 120.400 -0.087 0.000 2.258 282 K HA 0.270 4.590 4.320 0.001 0.000 0.284 282 K C -0.131 176.208 176.600 -0.436 0.000 1.051 282 K CA -0.331 55.607 56.287 -0.582 0.000 0.923 282 K CB 0.615 32.826 32.500 -0.482 0.000 1.046 282 K HN 0.703 nan 8.250 nan 0.000 0.474 283 N N 0.739 119.147 118.700 -0.486 0.000 2.538 283 N HA 0.210 4.950 4.740 0.001 0.000 0.292 283 N C -0.713 174.488 175.510 -0.515 0.000 1.262 283 N CA -0.428 52.314 53.050 -0.514 0.000 0.976 283 N CB 1.359 39.453 38.487 -0.656 0.000 1.161 283 N HN 0.553 nan 8.380 nan 0.000 0.598 284 S N -0.542 114.803 115.700 -0.592 0.000 2.740 284 S HA 0.302 4.773 4.470 0.001 0.000 0.244 284 S C -0.768 173.715 174.600 -0.194 0.000 1.101 284 S CA -0.692 57.203 58.200 -0.507 0.000 1.123 284 S CB -0.551 62.224 63.200 -0.709 0.000 1.012 284 S HN 0.520 nan 8.310 nan 0.000 0.491 285 W N 2.075 123.208 121.300 -0.279 0.000 2.570 285 W HA 0.641 5.302 4.660 0.001 0.000 0.410 285 W C 1.044 177.648 176.519 0.143 0.000 0.889 285 W CA -0.631 56.611 57.345 -0.171 0.000 2.386 285 W CB -0.365 28.959 29.460 -0.228 0.000 1.228 285 W HN 0.766 nan 8.180 nan 0.000 0.692 286 G N 0.294 109.267 108.800 0.288 0.000 2.829 286 G HA2 -0.321 3.640 3.960 0.001 0.000 0.628 286 G HA3 -0.321 3.640 3.960 0.001 0.000 0.628 286 G C 0.339 175.366 174.900 0.212 0.000 1.412 286 G CA -0.055 45.226 45.100 0.301 0.000 0.864 286 G HN 0.358 nan 8.290 nan 0.000 0.544 287 H N 0.420 119.606 119.070 0.193 0.000 2.491 287 H HA 0.012 4.568 4.556 0.001 0.000 0.290 287 H C 2.325 177.788 175.328 0.225 0.000 1.050 287 H CA 1.577 57.737 56.048 0.186 0.000 1.309 287 H CB 0.173 30.004 29.762 0.115 0.000 1.392 287 H HN 0.367 nan 8.280 nan 0.000 0.554 288 N N 0.156 119.079 118.700 0.370 0.000 2.383 288 N HA -0.024 4.716 4.740 0.001 0.000 0.192 288 N C -0.390 175.382 175.510 0.436 0.000 1.141 288 N CA 0.065 53.336 53.050 0.368 0.000 0.851 288 N CB 0.017 38.737 38.487 0.388 0.000 0.976 288 N HN 0.219 nan 8.380 nan 0.000 0.465 289 F N 1.002 121.157 119.950 0.343 0.000 2.404 289 F HA 0.538 5.066 4.527 0.001 0.000 0.339 289 F C 1.366 177.309 175.800 0.238 0.000 1.105 289 F CA -0.227 57.972 58.000 0.331 0.000 1.087 289 F CB 0.654 39.903 39.000 0.416 0.000 1.143 289 F HN 0.211 nan 8.300 nan 0.000 0.491 290 G N 4.976 113.234 108.800 -0.902 0.000 2.652 290 G HA2 -0.341 3.619 3.960 0.001 0.000 0.318 290 G HA3 -0.341 3.619 3.960 0.001 0.000 0.318 290 G C -0.274 174.522 174.900 -0.174 0.000 1.295 290 G CA 0.515 45.244 45.100 -0.618 0.000 0.999 290 G HN 0.816 nan 8.290 nan 0.000 0.548 291 E N 2.100 122.323 120.200 0.038 0.000 1.924 291 E HA 0.387 4.738 4.350 0.001 0.000 0.261 291 E C 0.099 176.815 176.600 0.192 0.000 1.088 291 E CA 0.130 56.581 56.400 0.086 0.000 0.909 291 E CB 0.251 30.010 29.700 0.099 0.000 1.112 291 E HN 0.433 nan 8.360 nan 0.000 0.425 292 E N 1.423 121.732 120.200 0.181 0.000 2.586 292 E HA -0.289 4.061 4.350 0.001 0.000 0.259 292 E C 0.780 177.577 176.600 0.329 0.000 1.107 292 E CA 0.950 57.507 56.400 0.260 0.000 0.754 292 E CB -1.726 28.113 29.700 0.231 0.000 1.335 292 E HN 1.017 nan 8.360 nan 0.000 0.411 293 G N -1.416 107.564 108.800 0.300 0.000 2.176 293 G HA2 -0.320 3.640 3.960 0.001 0.000 0.232 293 G HA3 -0.320 3.640 3.960 0.001 0.000 0.232 293 G C -0.106 174.893 174.900 0.166 0.000 0.986 293 G CA 0.274 45.516 45.100 0.237 0.000 0.643 293 G HN 0.215 nan 8.290 nan 0.000 0.522 294 Y N -0.306 120.091 120.300 0.161 0.000 2.528 294 Y HA 0.805 5.355 4.550 0.001 0.000 0.335 294 Y C 0.427 176.398 175.900 0.120 0.000 1.093 294 Y CA -1.097 57.076 58.100 0.122 0.000 1.134 294 Y CB 1.715 40.222 38.460 0.078 0.000 1.253 294 Y HN 0.254 nan 8.280 nan 0.000 0.478 295 I N 1.907 122.569 120.570 0.153 0.000 2.533 295 I HA 0.497 4.667 4.170 0.001 0.000 0.290 295 I C -1.199 174.841 176.117 -0.128 0.000 1.056 295 I CA -0.900 60.265 61.300 -0.224 0.000 1.057 295 I CB 1.292 38.878 38.000 -0.690 0.000 1.240 295 I HN 0.590 nan 8.210 nan 0.000 0.423 296 R N 7.858 128.260 120.500 -0.163 0.000 2.198 296 R HA 0.549 4.889 4.340 0.001 0.000 0.339 296 R C -0.993 175.313 176.300 0.011 0.000 1.020 296 R CA -0.427 55.619 56.100 -0.090 0.000 0.864 296 R CB 1.346 31.387 30.300 -0.431 0.000 1.105 296 R HN 0.599 nan 8.270 nan 0.000 0.463 297 M N 1.798 121.530 119.600 0.219 0.000 2.472 297 M HA 0.367 4.847 4.480 0.001 0.000 0.331 297 M C 0.236 176.797 176.300 0.436 0.000 1.170 297 M CA -0.790 54.721 55.300 0.353 0.000 1.009 297 M CB 2.026 34.875 32.600 0.416 0.000 1.672 297 M HN 0.581 nan 8.290 nan 0.000 0.453 298 A N 2.850 125.896 122.820 0.376 0.000 2.584 298 A HA 0.101 4.422 4.320 0.001 0.000 0.239 298 A C -0.036 177.718 177.584 0.284 0.000 1.043 298 A CA 0.553 52.726 52.037 0.227 0.000 0.756 298 A CB -0.048 18.954 19.000 0.003 0.000 0.963 298 A HN 0.891 nan 8.150 nan 0.000 0.511 299 R N 2.556 123.086 120.500 0.050 0.000 2.589 299 R HA 0.370 4.710 4.340 0.001 0.000 0.293 299 R C -0.331 175.929 176.300 -0.066 0.000 0.963 299 R CA -0.561 55.454 56.100 -0.143 0.000 0.905 299 R CB 0.513 30.318 30.300 -0.824 0.000 1.144 299 R HN 0.854 nan 8.270 nan 0.000 0.459 300 N N 2.675 121.398 118.700 0.039 0.000 2.738 300 N HA -0.149 4.591 4.740 0.001 0.000 0.249 300 N C -1.316 174.214 175.510 0.034 0.000 1.047 300 N CA 0.848 53.911 53.050 0.021 0.000 0.707 300 N CB -0.407 38.038 38.487 -0.070 0.000 0.937 300 N HN 0.613 nan 8.380 nan 0.000 0.545 301 K N 0.019 120.483 120.400 0.106 0.000 3.206 301 K HA 0.324 4.645 4.320 0.001 0.000 0.180 301 K C 0.822 177.536 176.600 0.189 0.000 1.088 301 K CA 0.215 56.567 56.287 0.109 0.000 0.872 301 K CB 0.207 32.757 32.500 0.084 0.000 0.976 301 K HN 0.412 nan 8.250 nan 0.000 0.564 302 G N 2.665 111.548 108.800 0.138 0.000 2.295 302 G HA2 -0.342 3.619 3.960 0.001 0.000 0.287 302 G HA3 -0.342 3.619 3.960 0.001 0.000 0.287 302 G C 0.196 175.184 174.900 0.147 0.000 1.055 302 G CA 0.602 45.782 45.100 0.133 0.000 0.922 302 G HN 0.629 nan 8.290 nan 0.000 0.503 303 N N -1.280 117.510 118.700 0.149 0.000 2.708 303 N HA -0.225 4.516 4.740 0.001 0.000 0.255 303 N C 0.101 175.726 175.510 0.192 0.000 1.046 303 N CA 1.542 54.667 53.050 0.125 0.000 0.715 303 N CB -1.596 36.879 38.487 -0.020 0.000 0.895 303 N HN 1.158 nan 8.380 nan 0.000 0.545 304 H N 1.213 120.393 119.070 0.183 0.000 3.157 304 H HA 0.148 4.705 4.556 0.001 0.000 0.299 304 H C 1.155 176.585 175.328 0.171 0.000 0.961 304 H CA 1.442 57.606 56.048 0.194 0.000 1.428 304 H CB -0.107 29.822 29.762 0.277 0.000 1.459 304 H HN 0.484 nan 8.280 nan 0.000 0.566 305 c N 3.167 121.594 118.600 -0.288 0.000 4.326 305 c HA -0.173 4.398 4.570 0.001 0.000 0.284 305 c C 1.744 175.830 174.090 -0.006 0.000 1.419 305 c CA 1.155 57.371 56.329 -0.188 0.000 1.920 305 c CB -2.299 40.090 42.510 -0.202 0.000 1.306 305 c HN 1.468 nan 8.230 nan 0.000 0.786 306 G N -0.341 108.489 108.800 0.049 0.000 2.179 306 G HA2 -0.361 3.599 3.960 0.001 0.000 0.257 306 G HA3 -0.361 3.599 3.960 0.001 0.000 0.257 306 G C 0.600 175.542 174.900 0.070 0.000 1.010 306 G CA 0.550 45.707 45.100 0.096 0.000 0.736 306 G HN 1.026 nan 8.290 nan 0.000 0.513 307 I N -0.282 120.308 120.570 0.034 0.000 2.399 307 I HA -0.011 4.160 4.170 0.001 0.000 0.254 307 I C 2.373 178.411 176.117 -0.130 0.000 1.146 307 I CA 2.130 63.404 61.300 -0.043 0.000 1.412 307 I CB 0.007 37.967 38.000 -0.068 0.000 1.076 307 I HN 0.423 nan 8.210 nan 0.000 0.432 308 A N -1.172 121.574 122.820 -0.124 0.000 2.423 308 A HA 0.182 4.503 4.320 0.001 0.000 0.246 308 A C 1.964 179.446 177.584 -0.169 0.000 1.278 308 A CA 0.264 52.192 52.037 -0.182 0.000 0.903 308 A CB -0.181 18.708 19.000 -0.186 0.000 0.997 308 A HN 0.373 nan 8.150 nan 0.000 0.510 309 S N -0.550 115.114 115.700 -0.060 0.000 2.395 309 S HA 0.114 4.584 4.470 0.001 0.000 0.225 309 S C 0.072 174.466 174.600 -0.343 0.000 1.027 309 S CA 0.820 58.983 58.200 -0.062 0.000 0.965 309 S CB -0.216 63.084 63.200 0.168 0.000 0.812 309 S HN 0.562 nan 8.310 nan 0.000 0.482 310 F N 1.424 121.442 119.950 0.114 0.000 2.564 310 F HA 0.409 4.936 4.527 0.001 0.000 0.329 310 F C -3.013 172.848 175.800 0.101 0.000 1.458 310 F CA -2.142 55.958 58.000 0.166 0.000 1.117 310 F CB 0.968 40.151 39.000 0.305 0.000 1.383 310 F HN -0.084 nan 8.300 nan 0.000 0.571 311 P HA 0.428 nan 4.420 nan 0.000 0.288 311 P C -0.490 176.868 177.300 0.097 0.000 1.267 311 P CA -0.332 62.802 63.100 0.057 0.000 0.815 311 P CB 1.827 33.500 31.700 -0.045 0.000 0.989 312 S N 1.568 117.335 115.700 0.111 0.000 2.547 312 S HA 0.785 5.255 4.470 0.001 0.000 0.270 312 S C -1.720 172.982 174.600 0.171 0.000 1.150 312 S CA -0.789 57.492 58.200 0.135 0.000 0.850 312 S CB 1.059 64.386 63.200 0.212 0.000 1.118 312 S HN 0.482 nan 8.310 nan 0.000 0.461 313 Y N -0.807 119.495 120.300 0.004 0.000 2.513 313 Y HA 0.891 5.441 4.550 0.001 0.000 0.340 313 Y C -3.400 172.291 175.900 -0.348 0.000 1.055 313 Y CA -2.308 55.694 58.100 -0.163 0.000 1.020 313 Y CB 1.475 39.867 38.460 -0.113 0.000 1.301 313 Y HN 0.611 nan 8.280 nan 0.000 0.453 314 P HA 0.472 nan 4.420 nan 0.000 0.287 314 P C -1.346 175.859 177.300 -0.158 0.000 1.296 314 P CA -0.368 62.365 63.100 -0.611 0.000 0.811 314 P CB 2.431 33.484 31.700 -1.078 0.000 1.211 315 E N -0.326 119.800 120.200 -0.124 0.000 2.343 315 E HA 0.341 4.692 4.350 0.001 0.000 0.278 315 E C -0.032 176.547 176.600 -0.036 0.000 0.910 315 E CA -0.894 55.487 56.400 -0.030 0.000 0.757 315 E CB 1.476 31.190 29.700 0.022 0.000 1.218 315 E HN 0.252 nan 8.360 nan 0.000 0.435 316 I N 0.000 120.558 120.570 -0.020 0.000 2.984 316 I HA 0.000 4.171 4.170 0.001 0.000 0.288 316 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 316 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 316 I HN 0.000 nan 8.210 nan 0.000 0.494