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 1ok2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDcGLPPDV PNAQPALEGR TSFPEDTVIT YKcEESFVKI PGEKDSVIcL DATA SEQUENCE KGSQWSDIEE FcNRScEVPT RLNSASLKQP YITQNYFPVG TVVEYEcRPG DATA SEQUENCE YRREPSLSPK LTcLQNLKWS TAVEFcKKKS cPNPGEIRNG QIDVPGGILF DATA SEQUENCE GATISFScNT GYKLFGSTSS FcLISGSSVQ WSDPLPEcRE IYcPAPPQID DATA SEQUENCE NGIIQGERDH YGYRQSVTYA cNKGFTMIGE HSIYcTVNND EGEWSGPPPE DATA SEQUENCE cRGC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 Q N 0.412 120.188 119.800 -0.039 0.000 2.594 2 Q HA 0.241 4.581 4.340 0.000 0.000 0.215 2 Q C -1.309 174.656 176.000 -0.057 0.000 0.962 2 Q CA 0.885 56.660 55.803 -0.048 0.000 1.003 2 Q CB -0.953 27.763 28.738 -0.036 0.000 1.000 2 Q HN 0.599 nan 8.270 nan 0.000 0.571 3 D N -1.072 119.292 120.400 -0.059 0.000 2.879 3 D HA 0.339 4.979 4.640 0.000 0.000 0.236 3 D C -1.066 175.190 176.300 -0.073 0.000 1.171 3 D CA -0.559 53.409 54.000 -0.053 0.000 0.868 3 D CB 1.327 42.114 40.800 -0.021 0.000 1.598 3 D HN 0.125 nan 8.370 nan 0.000 0.497 4 c N 1.618 120.148 118.600 -0.117 0.000 2.382 4 c HA 0.852 5.422 4.570 0.000 0.000 0.363 4 c C 1.456 175.671 174.090 0.208 0.000 1.213 4 c CA -0.329 55.894 56.329 -0.177 0.000 2.363 4 c CB 0.902 42.866 42.510 -0.910 0.000 2.397 4 c HN 0.707 nan 8.230 nan 0.000 0.573 5 G N 0.476 109.464 108.800 0.312 0.000 2.630 5 G HA2 0.495 4.455 3.960 0.000 0.000 0.223 5 G HA3 0.495 4.455 3.960 0.000 0.000 0.223 5 G C -0.331 174.987 174.900 0.696 0.000 1.434 5 G CA -0.700 44.647 45.100 0.412 0.000 1.057 5 G HN 0.736 nan 8.290 nan 0.000 0.570 6 L N 2.313 123.814 121.223 0.463 0.000 2.514 6 L HA 0.144 4.484 4.340 0.000 0.000 0.280 6 L C -1.520 175.417 176.870 0.111 0.000 1.223 6 L CA -1.077 53.958 54.840 0.325 0.000 0.864 6 L CB 0.306 42.467 42.059 0.169 0.000 1.118 6 L HN 0.318 nan 8.230 nan 0.000 0.494 7 P HA 0.254 nan 4.420 nan 0.000 0.274 7 P C -2.551 174.503 177.300 -0.411 0.000 1.256 7 P CA -1.510 60.935 63.100 -1.091 0.000 0.795 7 P CB -0.347 30.560 31.700 -1.322 0.000 1.038 8 P HA 0.089 nan 4.420 nan 0.000 0.269 8 P C -0.423 176.868 177.300 -0.015 0.000 1.215 8 P CA 0.302 63.345 63.100 -0.096 0.000 0.780 8 P CB 0.044 31.691 31.700 -0.087 0.000 0.898 9 D N 1.705 122.096 120.400 -0.015 0.000 2.316 9 D HA 0.176 4.816 4.640 0.000 0.000 0.245 9 D C -0.954 175.318 176.300 -0.046 0.000 1.171 9 D CA -0.036 53.966 54.000 0.004 0.000 0.856 9 D CB 0.248 41.043 40.800 -0.008 0.000 1.090 9 D HN -0.108 nan 8.370 nan 0.000 0.476 10 V N 6.361 126.242 119.914 -0.054 0.000 2.398 10 V HA 0.365 4.485 4.120 0.000 0.000 0.286 10 V C -1.989 174.008 176.094 -0.162 0.000 1.026 10 V CA -1.818 60.379 62.300 -0.172 0.000 0.868 10 V CB 1.635 33.239 31.823 -0.366 0.000 0.982 10 V HN 0.573 nan 8.190 nan 0.000 0.443 11 P HA 0.191 nan 4.420 nan 0.000 0.267 11 P C 0.242 177.312 177.300 -0.385 0.000 1.209 11 P CA 0.343 63.308 63.100 -0.225 0.000 0.763 11 P CB 0.131 31.715 31.700 -0.192 0.000 0.816 12 N N -0.300 118.154 118.700 -0.409 0.000 2.850 12 N HA -0.174 4.566 4.740 0.000 0.000 0.249 12 N C -0.267 174.926 175.510 -0.528 0.000 1.060 12 N CA 1.480 54.116 53.050 -0.690 0.000 0.825 12 N CB -1.596 35.989 38.487 -1.504 0.000 1.132 12 N HN 0.566 nan 8.380 nan 0.000 0.564 13 A N -0.297 122.351 122.820 -0.288 0.000 2.498 13 A HA 0.761 5.081 4.320 0.000 0.000 0.298 13 A C -0.839 176.790 177.584 0.076 0.000 1.075 13 A CA -0.528 51.445 52.037 -0.107 0.000 0.714 13 A CB 2.052 20.986 19.000 -0.109 0.000 1.299 13 A HN -0.018 nan 8.150 nan 0.000 0.407 14 Q N 1.319 121.189 119.800 0.117 0.000 2.337 14 Q HA 0.525 4.865 4.340 0.000 0.000 0.270 14 Q C -2.784 173.176 176.000 -0.068 0.000 1.043 14 Q CA -1.793 54.036 55.803 0.044 0.000 0.794 14 Q CB 2.755 31.494 28.738 0.002 0.000 1.281 14 Q HN 0.592 nan 8.270 nan 0.000 0.446 15 P HA 0.326 nan 4.420 nan 0.000 0.284 15 P C -1.218 175.885 177.300 -0.330 0.000 1.258 15 P CA -0.535 62.152 63.100 -0.687 0.000 0.824 15 P CB 1.014 32.064 31.700 -1.084 0.000 1.038 16 A N 3.396 126.049 122.820 -0.279 0.000 2.316 16 A HA 0.353 4.673 4.320 0.000 0.000 0.311 16 A C 1.085 178.611 177.584 -0.097 0.000 1.339 16 A CA -0.503 51.455 52.037 -0.131 0.000 0.960 16 A CB -0.616 18.334 19.000 -0.083 0.000 1.152 16 A HN 0.541 nan 8.150 nan 0.000 0.547 17 L N 1.279 122.492 121.223 -0.018 0.000 2.463 17 L HA 0.138 4.478 4.340 0.000 0.000 0.219 17 L C 0.462 177.428 176.870 0.160 0.000 1.088 17 L CA 0.256 55.179 54.840 0.139 0.000 0.849 17 L CB -0.372 41.803 42.059 0.193 0.000 1.012 17 L HN 0.845 nan 8.230 nan 0.000 0.468 18 E N 0.006 120.247 120.200 0.069 0.000 2.637 18 E HA -0.251 4.099 4.350 0.000 0.000 0.265 18 E C 0.962 177.581 176.600 0.032 0.000 1.073 18 E CA 0.336 56.765 56.400 0.048 0.000 0.778 18 E CB -2.072 27.661 29.700 0.055 0.000 1.362 18 E HN 0.683 nan 8.360 nan 0.000 0.413 19 G N 0.449 109.265 108.800 0.026 0.000 2.132 19 G HA2 -0.357 3.603 3.960 0.000 0.000 0.234 19 G HA3 -0.357 3.603 3.960 0.000 0.000 0.234 19 G C 0.168 175.049 174.900 -0.030 0.000 0.989 19 G CA 0.588 45.688 45.100 0.001 0.000 0.676 19 G HN 0.603 nan 8.290 nan 0.000 0.522 20 R N -1.924 118.545 120.500 -0.051 0.000 2.867 20 R HA 0.820 5.160 4.340 0.000 0.000 0.268 20 R C 0.775 176.908 176.300 -0.278 0.000 1.014 20 R CA -0.178 55.807 56.100 -0.190 0.000 0.946 20 R CB 1.086 31.213 30.300 -0.288 0.000 1.208 20 R HN 0.320 nan 8.270 nan 0.000 0.477 21 T N -3.218 111.131 114.554 -0.341 0.000 3.003 21 T HA 0.161 4.511 4.350 0.000 0.000 0.261 21 T C 0.338 174.858 174.700 -0.299 0.000 1.003 21 T CA -0.201 61.784 62.100 -0.191 0.000 0.917 21 T CB 0.414 69.252 68.868 -0.049 0.000 1.084 21 T HN 0.401 nan 8.240 nan 0.000 0.522 22 S N 0.452 115.787 115.700 -0.608 0.000 2.521 22 S HA 0.763 5.233 4.470 0.000 0.000 0.295 22 S C -1.778 172.420 174.600 -0.670 0.000 1.098 22 S CA -0.831 57.133 58.200 -0.394 0.000 0.999 22 S CB 0.655 63.751 63.200 -0.172 0.000 1.034 22 S HN 0.315 nan 8.310 nan 0.000 0.483 23 F N 4.271 124.269 119.950 0.081 0.000 2.556 23 F HA 0.542 5.069 4.527 0.000 0.000 0.314 23 F C -2.257 173.519 175.800 -0.039 0.000 1.106 23 F CA -2.046 55.996 58.000 0.069 0.000 0.911 23 F CB 2.136 41.272 39.000 0.227 0.000 1.190 23 F HN 0.339 nan 8.300 nan 0.000 0.448 24 P HA 0.051 nan 4.420 nan 0.000 0.277 24 P C -0.360 176.927 177.300 -0.023 0.000 1.240 24 P CA -0.328 62.785 63.100 0.022 0.000 0.798 24 P CB 0.994 32.707 31.700 0.023 0.000 0.979 25 E N 1.316 121.477 120.200 -0.065 0.000 2.534 25 E HA -0.165 4.185 4.350 0.000 0.000 0.264 25 E C 0.124 176.691 176.600 -0.055 0.000 0.981 25 E CA 1.140 57.484 56.400 -0.094 0.000 0.948 25 E CB -0.064 29.591 29.700 -0.075 0.000 0.934 25 E HN 0.464 nan 8.360 nan 0.000 0.459 26 D N 1.333 121.695 120.400 -0.064 0.000 3.028 26 D HA -0.143 4.497 4.640 0.000 0.000 0.207 26 D C -0.489 175.823 176.300 0.021 0.000 1.100 26 D CA 1.061 55.050 54.000 -0.018 0.000 0.995 26 D CB -1.259 39.535 40.800 -0.009 0.000 1.108 26 D HN 0.366 nan 8.370 nan 0.000 0.421 27 T N 0.816 115.391 114.554 0.034 0.000 2.870 27 T HA 0.331 4.681 4.350 0.000 0.000 0.300 27 T C 0.521 175.322 174.700 0.169 0.000 0.989 27 T CA -0.127 62.045 62.100 0.119 0.000 1.139 27 T CB 1.758 70.754 68.868 0.213 0.000 0.920 27 T HN -0.138 nan 8.240 nan 0.000 0.537 28 V N 5.945 125.936 119.914 0.128 0.000 2.347 28 V HA 0.436 4.556 4.120 0.000 0.000 0.280 28 V C 0.068 176.191 176.094 0.049 0.000 1.021 28 V CA -0.660 61.703 62.300 0.106 0.000 0.847 28 V CB 1.118 32.974 31.823 0.055 0.000 0.990 28 V HN 0.753 nan 8.190 nan 0.000 0.444 29 I N 4.142 124.709 120.570 -0.006 0.000 2.354 29 I HA 0.412 4.582 4.170 0.000 0.000 0.292 29 I C 0.287 176.317 176.117 -0.145 0.000 0.989 29 I CA -0.057 61.139 61.300 -0.172 0.000 1.188 29 I CB 2.070 39.792 38.000 -0.465 0.000 1.342 29 I HN 0.518 nan 8.210 nan 0.000 0.457 30 T N 5.123 119.591 114.554 -0.143 0.000 2.867 30 T HA 0.480 4.830 4.350 0.000 0.000 0.282 30 T C -0.709 173.932 174.700 -0.099 0.000 1.000 30 T CA -0.345 61.718 62.100 -0.061 0.000 1.042 30 T CB 0.723 69.566 68.868 -0.042 0.000 0.973 30 T HN 0.186 nan 8.240 nan 0.000 0.465 31 Y N 1.108 121.369 120.300 -0.065 0.000 2.420 31 Y HA 0.487 5.037 4.550 0.000 0.000 0.334 31 Y C 0.819 176.818 175.900 0.164 0.000 1.094 31 Y CA -0.989 57.150 58.100 0.065 0.000 1.126 31 Y CB 1.386 39.971 38.460 0.208 0.000 1.217 31 Y HN 0.186 nan 8.280 nan 0.000 0.462 32 K N 2.075 122.632 120.400 0.263 0.000 2.323 32 K HA 0.380 4.700 4.320 0.000 0.000 0.259 32 K C -1.006 175.679 176.600 0.143 0.000 0.947 32 K CA -0.611 55.792 56.287 0.193 0.000 0.819 32 K CB 1.613 34.170 32.500 0.095 0.000 1.109 32 K HN 0.730 nan 8.250 nan 0.000 0.429 33 c N 2.344 121.006 118.600 0.103 0.000 2.665 33 c HA 0.027 4.597 4.570 0.000 0.000 0.416 33 c C 1.121 175.234 174.090 0.038 0.000 1.305 33 c CA -0.207 56.102 56.329 -0.034 0.000 1.903 33 c CB -0.524 41.980 42.510 -0.011 0.000 2.704 33 c HN 0.687 nan 8.230 nan 0.000 0.629 34 E N 0.414 120.626 120.200 0.020 0.000 2.342 34 E HA 0.136 4.486 4.350 0.000 0.000 0.257 34 E C 0.003 176.745 176.600 0.238 0.000 1.150 34 E CA -0.431 56.037 56.400 0.114 0.000 0.926 34 E CB 0.439 30.184 29.700 0.074 0.000 1.074 34 E HN 0.629 nan 8.360 nan 0.000 0.449 35 E N 0.304 120.604 120.200 0.167 0.000 2.529 35 E HA -0.101 4.249 4.350 0.000 0.000 0.259 35 E C -0.561 176.101 176.600 0.102 0.000 0.966 35 E CA 0.640 57.110 56.400 0.117 0.000 0.937 35 E CB 0.176 29.919 29.700 0.073 0.000 0.923 35 E HN 0.546 nan 8.360 nan 0.000 0.468 36 S N 1.156 116.856 115.700 0.000 0.000 3.450 36 S HA -0.210 4.260 4.470 0.000 0.000 0.288 36 S C -0.607 173.738 174.600 -0.425 0.000 1.256 36 S CA 0.706 58.793 58.200 -0.188 0.000 0.910 36 S CB -1.614 61.431 63.200 -0.258 0.000 1.090 36 S HN 0.497 nan 8.310 nan 0.000 0.630 37 F N -0.002 119.947 119.950 -0.003 0.000 2.569 37 F HA 0.662 5.189 4.527 0.000 0.000 0.312 37 F C -0.054 175.749 175.800 0.004 0.000 1.109 37 F CA -0.938 57.053 58.000 -0.015 0.000 0.919 37 F CB 1.917 40.880 39.000 -0.061 0.000 1.211 37 F HN -0.034 nan 8.300 nan 0.000 0.446 38 V N 2.932 122.982 119.914 0.227 0.000 2.604 38 V HA 0.371 4.491 4.120 0.000 0.000 0.305 38 V C -0.480 175.673 176.094 0.098 0.000 1.043 38 V CA -1.308 61.091 62.300 0.165 0.000 0.888 38 V CB 1.935 33.887 31.823 0.215 0.000 0.995 38 V HN 0.689 nan 8.190 nan 0.000 0.429 39 K N 4.249 124.673 120.400 0.041 0.000 2.382 39 K HA 0.411 4.731 4.320 0.000 0.000 0.275 39 K C -0.701 175.751 176.600 -0.247 0.000 1.009 39 K CA -0.198 56.100 56.287 0.018 0.000 0.970 39 K CB 0.891 33.514 32.500 0.206 0.000 0.934 39 K HN 0.568 nan 8.250 nan 0.000 0.479 40 I N 4.359 124.771 120.570 -0.263 0.000 2.337 40 I HA 0.119 4.289 4.170 0.000 0.000 0.291 40 I C -1.989 173.929 176.117 -0.332 0.000 1.046 40 I CA -2.430 58.530 61.300 -0.568 0.000 1.324 40 I CB 0.852 38.681 38.000 -0.284 0.000 1.409 40 I HN 0.478 nan 8.210 nan 0.000 0.494 41 P HA 0.005 nan 4.420 nan 0.000 0.264 41 P C 0.768 178.005 177.300 -0.105 0.000 1.183 41 P CA 0.617 63.612 63.100 -0.176 0.000 0.763 41 P CB 0.516 32.141 31.700 -0.124 0.000 0.807 42 G N 0.894 109.650 108.800 -0.074 0.000 2.137 42 G HA2 -0.203 3.757 3.960 0.000 0.000 0.237 42 G HA3 -0.203 3.757 3.960 0.000 0.000 0.237 42 G C -0.148 174.720 174.900 -0.055 0.000 1.002 42 G CA -0.306 44.762 45.100 -0.052 0.000 0.702 42 G HN 0.568 nan 8.290 nan 0.000 0.515 43 E N -0.354 119.804 120.200 -0.070 0.000 2.312 43 E HA 0.415 4.765 4.350 0.000 0.000 0.267 43 E C -0.153 176.359 176.600 -0.147 0.000 0.894 43 E CA -1.050 55.307 56.400 -0.073 0.000 0.773 43 E CB 1.625 31.314 29.700 -0.019 0.000 1.241 43 E HN 0.263 nan 8.360 nan 0.000 0.432 44 K N 1.508 121.805 120.400 -0.172 0.000 2.382 44 K HA 0.007 4.327 4.320 0.000 0.000 0.275 44 K C 0.217 176.484 176.600 -0.555 0.000 1.009 44 K CA 0.272 56.405 56.287 -0.257 0.000 0.970 44 K CB 0.326 32.715 32.500 -0.185 0.000 0.934 44 K HN 0.456 nan 8.250 nan 0.000 0.479 45 D N -0.274 119.765 120.400 -0.602 0.000 2.563 45 D HA 0.021 4.661 4.640 0.000 0.000 0.237 45 D C -0.607 175.430 176.300 -0.439 0.000 1.282 45 D CA -0.391 52.996 54.000 -1.022 0.000 0.816 45 D CB 0.161 40.485 40.800 -0.793 0.000 1.066 45 D HN 0.320 nan 8.370 nan 0.000 0.501 46 S N -0.993 114.557 115.700 -0.251 0.000 2.607 46 S HA 0.757 5.227 4.470 0.000 0.000 0.273 46 S C -0.490 174.100 174.600 -0.016 0.000 1.148 46 S CA -0.578 57.599 58.200 -0.039 0.000 0.833 46 S CB 1.928 65.103 63.200 -0.043 0.000 1.130 46 S HN 0.357 nan 8.310 nan 0.000 0.470 47 V N -1.108 118.843 119.914 0.062 0.000 3.126 47 V HA 0.879 4.999 4.120 0.000 0.000 0.314 47 V C -0.669 175.556 176.094 0.218 0.000 1.138 47 V CA -0.977 61.387 62.300 0.107 0.000 1.034 47 V CB 1.498 33.367 31.823 0.076 0.000 1.075 47 V HN 1.110 nan 8.190 nan 0.000 0.442 48 I N 1.201 121.958 120.570 0.312 0.000 2.619 48 I HA 0.548 4.718 4.170 0.000 0.000 0.292 48 I C -0.486 175.749 176.117 0.197 0.000 1.100 48 I CA -0.493 60.968 61.300 0.268 0.000 1.043 48 I CB 1.618 39.681 38.000 0.106 0.000 1.239 48 I HN 1.080 nan 8.210 nan 0.000 0.420 49 c N 8.620 127.158 118.600 -0.103 0.000 2.520 49 c HA 0.453 5.023 4.570 0.000 0.000 0.369 49 c C 0.248 174.175 174.090 -0.271 0.000 1.244 49 c CA -0.570 55.409 56.329 -0.583 0.000 1.677 49 c CB -1.997 40.007 42.510 -0.843 0.000 2.324 49 c HN 0.640 nan 8.230 nan 0.000 0.557 50 L N 5.648 126.745 121.223 -0.209 0.000 2.569 50 L HA 0.520 4.860 4.340 0.000 0.000 0.247 50 L C 0.628 177.422 176.870 -0.127 0.000 1.135 50 L CA -0.885 53.884 54.840 -0.117 0.000 0.812 50 L CB 0.146 42.168 42.059 -0.060 0.000 1.431 50 L HN 0.391 nan 8.230 nan 0.000 0.499 51 K N 0.853 121.205 120.400 -0.080 0.000 2.382 51 K HA 0.238 4.558 4.320 0.000 0.000 0.275 51 K C 0.744 177.303 176.600 -0.068 0.000 1.009 51 K CA 0.711 56.956 56.287 -0.069 0.000 0.970 51 K CB 0.441 32.914 32.500 -0.046 0.000 0.934 51 K HN 0.894 nan 8.250 nan 0.000 0.479 52 G N 0.782 109.543 108.800 -0.065 0.000 2.141 52 G HA2 -0.325 3.635 3.960 0.000 0.000 0.231 52 G HA3 -0.325 3.635 3.960 0.000 0.000 0.231 52 G C 0.160 175.018 174.900 -0.070 0.000 0.984 52 G CA 0.564 45.632 45.100 -0.053 0.000 0.660 52 G HN 0.870 nan 8.290 nan 0.000 0.525 53 S N -1.606 114.027 115.700 -0.112 0.000 3.749 53 S HA -0.237 4.233 4.470 0.000 0.000 0.348 53 S C 0.111 174.602 174.600 -0.182 0.000 1.045 53 S CA 2.183 60.289 58.200 -0.156 0.000 1.051 53 S CB -1.294 61.853 63.200 -0.089 0.000 0.898 53 S HN 1.551 nan 8.310 nan 0.000 0.472 54 Q N -0.017 119.662 119.800 -0.201 0.000 2.353 54 Q HA 0.575 4.915 4.340 0.000 0.000 0.268 54 Q C -0.887 175.015 176.000 -0.164 0.000 1.045 54 Q CA -0.853 54.877 55.803 -0.123 0.000 0.811 54 Q CB 0.976 29.691 28.738 -0.038 0.000 1.305 54 Q HN 0.580 nan 8.270 nan 0.000 0.447 55 W N 1.676 122.977 121.300 0.001 0.000 2.313 55 W HA 0.257 4.917 4.660 0.000 0.000 0.328 55 W C 0.830 177.342 176.519 -0.012 0.000 1.197 55 W CA -0.439 56.900 57.345 -0.010 0.000 1.235 55 W CB 1.195 30.648 29.460 -0.012 0.000 1.158 55 W HN 0.578 nan 8.180 nan 0.000 0.578 56 S N 1.328 117.187 115.700 0.264 0.000 2.589 56 S HA 0.111 4.581 4.470 0.000 0.000 0.265 56 S C -0.086 174.579 174.600 0.109 0.000 1.342 56 S CA -0.822 57.459 58.200 0.135 0.000 1.005 56 S CB 0.682 63.941 63.200 0.098 0.000 0.909 56 S HN 0.403 nan 8.310 nan 0.000 0.555 57 D N 0.594 121.024 120.400 0.051 0.000 2.341 57 D HA 0.422 5.062 4.640 0.000 0.000 0.245 57 D C -0.286 176.000 176.300 -0.023 0.000 1.106 57 D CA 0.141 54.151 54.000 0.016 0.000 0.905 57 D CB 1.045 41.849 40.800 0.006 0.000 1.202 57 D HN 0.621 nan 8.370 nan 0.000 0.426 58 I N 0.726 121.261 120.570 -0.058 0.000 2.692 58 I HA 0.180 4.350 4.170 0.000 0.000 0.293 58 I C -1.224 174.839 176.117 -0.091 0.000 1.200 58 I CA -0.583 60.653 61.300 -0.107 0.000 1.036 58 I CB 2.002 39.877 38.000 -0.208 0.000 1.258 58 I HN 0.093 nan 8.210 nan 0.000 0.421 59 E N 4.697 124.864 120.200 -0.056 0.000 2.235 59 E HA 0.361 4.711 4.350 0.000 0.000 0.265 59 E C -1.124 175.489 176.600 0.021 0.000 0.940 59 E CA -0.634 55.749 56.400 -0.028 0.000 0.819 59 E CB 1.240 30.930 29.700 -0.016 0.000 1.206 59 E HN 0.438 nan 8.360 nan 0.000 0.409 60 E N 1.467 121.650 120.200 -0.029 0.000 2.558 60 E HA -0.043 4.307 4.350 0.000 0.000 0.255 60 E C -0.115 176.482 176.600 -0.005 0.000 0.968 60 E CA 0.484 56.834 56.400 -0.084 0.000 0.939 60 E CB 0.076 29.700 29.700 -0.128 0.000 0.921 60 E HN 0.455 nan 8.360 nan 0.000 0.477 61 F N -0.270 119.595 119.950 -0.143 0.000 2.772 61 F HA 0.387 4.914 4.527 0.000 0.000 0.316 61 F C -0.249 175.490 175.800 -0.102 0.000 1.114 61 F CA -0.915 57.012 58.000 -0.121 0.000 1.191 61 F CB 0.023 38.943 39.000 -0.134 0.000 1.065 61 F HN 0.164 nan 8.300 nan 0.000 0.534 62 c N 1.330 119.610 118.600 -0.534 0.000 2.493 62 c HA 0.720 5.290 4.570 0.000 0.000 0.326 62 c C -0.248 173.837 174.090 -0.008 0.000 1.200 62 c CA -0.449 55.670 56.329 -0.351 0.000 1.739 62 c CB 1.122 43.278 42.510 -0.591 0.000 2.300 62 c HN 0.520 nan 8.230 nan 0.000 0.500 63 N N -0.037 118.811 118.700 0.246 0.000 2.525 63 N HA 0.594 5.335 4.740 0.000 0.000 0.270 63 N C -0.940 174.781 175.510 0.351 0.000 1.321 63 N CA -0.579 52.696 53.050 0.374 0.000 0.797 63 N CB 1.149 39.828 38.487 0.321 0.000 1.529 63 N HN 0.544 nan 8.380 nan 0.000 0.491 64 R N -0.781 119.712 120.500 -0.011 0.000 3.157 64 R HA -0.106 4.234 4.340 0.000 0.000 0.259 64 R C -1.166 175.098 176.300 -0.060 0.000 1.018 64 R CA 0.642 56.690 56.100 -0.086 0.000 0.678 64 R CB -2.160 28.108 30.300 -0.052 0.000 1.225 64 R HN 0.628 nan 8.270 nan 0.000 0.408 65 S N -1.534 114.113 115.700 -0.089 0.000 2.618 65 S HA 0.663 5.133 4.470 0.000 0.000 0.277 65 S C 0.507 175.041 174.600 -0.110 0.000 1.138 65 S CA -0.446 57.695 58.200 -0.098 0.000 0.844 65 S CB 1.668 64.850 63.200 -0.031 0.000 1.127 65 S HN 0.349 nan 8.310 nan 0.000 0.474 66 c N 1.644 120.140 118.600 -0.173 0.000 2.705 66 c HA 0.426 4.996 4.570 0.000 0.000 0.348 66 c C 1.024 175.167 174.090 0.089 0.000 1.386 66 c CA 0.046 56.225 56.329 -0.251 0.000 2.361 66 c CB -0.434 41.568 42.510 -0.847 0.000 2.486 66 c HN 0.993 nan 8.230 nan 0.000 0.728 67 E N -0.266 120.026 120.200 0.154 0.000 2.312 67 E HA 0.316 4.666 4.350 0.000 0.000 0.259 67 E C -0.555 176.367 176.600 0.537 0.000 1.122 67 E CA -0.312 56.264 56.400 0.293 0.000 0.922 67 E CB 0.515 30.338 29.700 0.204 0.000 1.109 67 E HN 0.406 nan 8.360 nan 0.000 0.442 68 V N 3.563 123.735 119.914 0.431 0.000 2.599 68 V HA 0.026 4.146 4.120 0.000 0.000 0.300 68 V C -2.044 174.144 176.094 0.157 0.000 1.034 68 V CA -1.058 61.473 62.300 0.385 0.000 1.115 68 V CB 0.244 32.239 31.823 0.285 0.000 0.934 68 V HN 0.618 nan 8.190 nan 0.000 0.485 69 P HA 0.018 nan 4.420 nan 0.000 0.261 69 P C 0.040 177.238 177.300 -0.170 0.000 1.173 69 P CA 0.305 63.063 63.100 -0.570 0.000 0.760 69 P CB 0.041 31.226 31.700 -0.858 0.000 0.783 70 T N 3.707 118.201 114.554 -0.100 0.000 2.932 70 T HA 0.022 4.372 4.350 0.000 0.000 0.312 70 T C 0.677 175.362 174.700 -0.024 0.000 1.071 70 T CA -0.302 61.785 62.100 -0.021 0.000 1.128 70 T CB 0.262 69.129 68.868 -0.001 0.000 0.984 70 T HN 0.289 nan 8.240 nan 0.000 0.549 71 R N 2.313 122.809 120.500 -0.007 0.000 2.404 71 R HA 0.165 4.505 4.340 0.000 0.000 0.315 71 R C -0.553 175.723 176.300 -0.041 0.000 1.032 71 R CA -0.062 56.035 56.100 -0.006 0.000 0.992 71 R CB -0.196 30.106 30.300 0.002 0.000 0.959 71 R HN 0.537 nan 8.270 nan 0.000 0.428 72 L N 4.311 125.498 121.223 -0.059 0.000 2.325 72 L HA 0.260 4.600 4.340 0.000 0.000 0.279 72 L C 1.304 178.085 176.870 -0.150 0.000 1.054 72 L CA -0.677 54.076 54.840 -0.145 0.000 0.804 72 L CB 1.438 43.340 42.059 -0.263 0.000 1.200 72 L HN 0.601 nan 8.230 nan 0.000 0.436 73 N N 0.397 118.989 118.700 -0.180 0.000 2.446 73 N HA -0.083 4.657 4.740 0.000 0.000 0.179 73 N C 1.423 176.653 175.510 -0.466 0.000 1.054 73 N CA 1.020 53.970 53.050 -0.166 0.000 0.905 73 N CB 0.367 38.830 38.487 -0.040 0.000 0.973 73 N HN 0.711 nan 8.380 nan 0.000 0.448 74 S N -0.533 114.739 115.700 -0.714 0.000 2.483 74 S HA 0.437 4.907 4.470 0.000 0.000 0.221 74 S C 0.727 174.864 174.600 -0.772 0.000 1.030 74 S CA -0.260 57.091 58.200 -1.416 0.000 0.925 74 S CB 0.555 63.170 63.200 -0.976 0.000 0.795 74 S HN 0.215 nan 8.310 nan 0.000 0.511 75 A N 1.328 123.906 122.820 -0.404 0.000 2.515 75 A HA 0.748 5.068 4.320 0.000 0.000 0.298 75 A C -0.513 177.145 177.584 0.125 0.000 1.059 75 A CA -0.565 51.417 52.037 -0.092 0.000 0.698 75 A CB 1.547 20.561 19.000 0.024 0.000 1.289 75 A HN 0.605 nan 8.150 nan 0.000 0.404 76 S N 1.261 117.084 115.700 0.205 0.000 2.537 76 S HA 0.693 5.163 4.470 0.000 0.000 0.301 76 S C -0.406 174.267 174.600 0.121 0.000 1.092 76 S CA -0.749 57.559 58.200 0.180 0.000 1.048 76 S CB 1.105 64.344 63.200 0.066 0.000 1.053 76 S HN 0.728 nan 8.310 nan 0.000 0.501 77 L N 2.535 123.680 121.223 -0.130 0.000 2.525 77 L HA 0.233 4.573 4.340 0.000 0.000 0.278 77 L C 0.798 177.601 176.870 -0.111 0.000 1.218 77 L CA 0.803 55.392 54.840 -0.419 0.000 0.878 77 L CB -0.196 41.640 42.059 -0.371 0.000 1.127 77 L HN 0.749 nan 8.230 nan 0.000 0.492 78 K N 1.863 122.246 120.400 -0.028 0.000 2.102 78 K HA 0.173 4.493 4.320 0.000 0.000 0.244 78 K C -0.289 176.337 176.600 0.044 0.000 1.021 78 K CA -0.744 55.581 56.287 0.064 0.000 0.913 78 K CB 0.619 33.195 32.500 0.128 0.000 1.062 78 K HN 0.469 nan 8.250 nan 0.000 0.485 79 Q N 1.546 121.315 119.800 -0.052 0.000 2.288 79 Q HA 0.098 4.438 4.340 0.000 0.000 0.254 79 Q C -1.889 173.882 176.000 -0.382 0.000 0.932 79 Q CA -1.082 54.627 55.803 -0.157 0.000 0.902 79 Q CB 0.951 29.630 28.738 -0.100 0.000 1.203 79 Q HN 0.198 nan 8.270 nan 0.000 0.415 80 P HA 0.036 nan 4.420 nan 0.000 0.275 80 P C -0.145 176.995 177.300 -0.266 0.000 1.310 80 P CA 0.355 63.239 63.100 -0.360 0.000 0.904 80 P CB 0.254 31.781 31.700 -0.289 0.000 1.381 81 Y N 0.238 120.546 120.300 0.013 0.000 2.241 81 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 81 Y C 2.430 178.361 175.900 0.053 0.000 1.166 81 Y CA 0.606 58.741 58.100 0.057 0.000 1.203 81 Y CB -1.384 37.040 38.460 -0.059 0.000 0.977 81 Y HN -0.083 nan 8.280 nan 0.000 0.529 82 I N 0.550 121.179 120.570 0.099 0.000 2.530 82 I HA -0.245 3.925 4.170 0.000 0.000 0.257 82 I C 1.887 178.046 176.117 0.071 0.000 1.179 82 I CA 1.937 63.269 61.300 0.053 0.000 1.440 82 I CB -0.076 37.929 38.000 0.008 0.000 1.087 82 I HN 0.432 nan 8.210 nan 0.000 0.440 83 T N -3.192 111.400 114.554 0.064 0.000 3.054 83 T HA 0.238 4.588 4.350 0.000 0.000 0.255 83 T C 0.583 175.320 174.700 0.060 0.000 1.035 83 T CA -0.429 61.701 62.100 0.049 0.000 0.941 83 T CB 0.048 68.924 68.868 0.012 0.000 1.026 83 T HN 0.289 nan 8.240 nan 0.000 0.533 84 Q N 1.544 121.412 119.800 0.115 0.000 2.205 84 Q HA 0.536 4.876 4.340 0.000 0.000 0.249 84 Q C 0.224 176.179 176.000 -0.076 0.000 0.948 84 Q CA -0.498 55.315 55.803 0.017 0.000 0.895 84 Q CB 1.148 29.900 28.738 0.023 0.000 1.249 84 Q HN 0.551 nan 8.270 nan 0.000 0.458 85 N N -1.265 117.231 118.700 -0.341 0.000 2.075 85 N HA -0.003 4.737 4.740 0.000 0.000 0.226 85 N C -1.000 174.204 175.510 -0.510 0.000 1.343 85 N CA -0.324 52.546 53.050 -0.300 0.000 0.881 85 N CB 0.356 38.829 38.487 -0.025 0.000 1.100 85 N HN 0.505 nan 8.380 nan 0.000 0.495 86 Y N 1.197 121.053 120.300 -0.740 0.000 2.404 86 Y HA 0.473 5.023 4.550 0.000 0.000 0.344 86 Y C -1.171 174.370 175.900 -0.599 0.000 0.970 86 Y CA -1.007 56.812 58.100 -0.468 0.000 1.180 86 Y CB 0.255 38.586 38.460 -0.215 0.000 1.138 86 Y HN -0.074 nan 8.280 nan 0.000 0.510 87 F N 8.399 128.165 119.950 -0.307 0.000 2.710 87 F HA 0.319 4.846 4.527 0.000 0.000 0.345 87 F C -2.325 173.202 175.800 -0.455 0.000 1.362 87 F CA -2.235 55.590 58.000 -0.292 0.000 1.175 87 F CB 0.577 39.586 39.000 0.016 0.000 1.561 87 F HN 0.417 nan 8.300 nan 0.000 0.593 88 P HA -0.008 nan 4.420 nan 0.000 0.271 88 P C 0.264 177.436 177.300 -0.212 0.000 1.233 88 P CA -0.003 62.896 63.100 -0.335 0.000 0.789 88 P CB 1.294 32.796 31.700 -0.330 0.000 0.951 89 V N 1.147 120.960 119.914 -0.168 0.000 2.644 89 V HA 0.181 4.301 4.120 0.000 0.000 0.305 89 V C 1.835 177.863 176.094 -0.110 0.000 1.053 89 V CA 2.325 64.532 62.300 -0.155 0.000 1.186 89 V CB -0.600 31.155 31.823 -0.113 0.000 0.895 89 V HN 1.103 nan 8.190 nan 0.000 0.490 90 G N 3.710 112.445 108.800 -0.107 0.000 2.232 90 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 90 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 90 G C 0.367 175.253 174.900 -0.024 0.000 0.996 90 G CA 0.033 45.101 45.100 -0.054 0.000 0.626 90 G HN 0.758 nan 8.290 nan 0.000 0.509 91 T N 1.248 115.785 114.554 -0.029 0.000 2.888 91 T HA 0.431 4.781 4.350 0.000 0.000 0.301 91 T C 0.262 175.032 174.700 0.116 0.000 1.001 91 T CA 0.838 62.977 62.100 0.064 0.000 1.147 91 T CB 1.889 70.841 68.868 0.139 0.000 0.931 91 T HN 1.368 nan 8.240 nan 0.000 0.541 92 V N 5.575 125.541 119.914 0.086 0.000 2.487 92 V HA 0.802 4.922 4.120 0.000 0.000 0.298 92 V C -0.248 175.730 176.094 -0.192 0.000 1.028 92 V CA -0.732 61.575 62.300 0.012 0.000 0.860 92 V CB 1.372 33.182 31.823 -0.022 0.000 0.991 92 V HN 0.755 nan 8.190 nan 0.000 0.427 93 V N 3.120 122.792 119.914 -0.404 0.000 2.994 93 V HA 0.797 4.917 4.120 0.000 0.000 0.318 93 V C -0.387 175.169 176.094 -0.896 0.000 1.085 93 V CA -0.620 61.038 62.300 -1.070 0.000 0.998 93 V CB 1.745 32.992 31.823 -0.959 0.000 1.063 93 V HN 1.126 nan 8.190 nan 0.000 0.447 94 E N 0.266 119.803 120.200 -1.106 0.000 2.256 94 E HA 0.585 4.935 4.350 0.000 0.000 0.267 94 E C -1.950 174.422 176.600 -0.381 0.000 0.892 94 E CA -0.711 55.414 56.400 -0.458 0.000 0.775 94 E CB 2.134 31.740 29.700 -0.157 0.000 1.207 94 E HN 0.737 nan 8.360 nan 0.000 0.420 95 Y N 0.724 120.885 120.300 -0.230 0.000 2.567 95 Y HA 0.352 4.902 4.550 0.000 0.000 0.333 95 Y C -0.099 175.800 175.900 -0.001 0.000 1.106 95 Y CA -0.562 57.489 58.100 -0.081 0.000 1.157 95 Y CB 1.845 40.312 38.460 0.010 0.000 1.277 95 Y HN 0.523 nan 8.280 nan 0.000 0.490 96 E N -0.171 120.171 120.200 0.235 0.000 2.340 96 E HA 0.506 4.856 4.350 0.000 0.000 0.273 96 E C -1.543 175.156 176.600 0.166 0.000 0.891 96 E CA -0.919 55.580 56.400 0.165 0.000 0.757 96 E CB 1.416 31.171 29.700 0.092 0.000 1.231 96 E HN 0.505 nan 8.360 nan 0.000 0.439 97 c N 2.209 120.887 118.600 0.130 0.000 2.657 97 c HA 0.225 4.795 4.570 0.000 0.000 0.420 97 c C 0.904 175.025 174.090 0.051 0.000 1.323 97 c CA -0.260 56.119 56.329 0.083 0.000 1.894 97 c CB -0.667 41.903 42.510 0.100 0.000 2.681 97 c HN 0.628 nan 8.230 nan 0.000 0.613 98 R N 2.864 123.366 120.500 0.003 0.000 2.531 98 R HA 0.472 4.812 4.340 0.000 0.000 0.260 98 R C -2.445 173.920 176.300 0.108 0.000 1.144 98 R CA -0.977 55.138 56.100 0.025 0.000 1.171 98 R CB 0.285 30.561 30.300 -0.040 0.000 1.199 98 R HN 0.522 nan 8.270 nan 0.000 0.594 99 P HA 0.186 nan 4.420 nan 0.000 0.299 99 P C -0.941 176.264 177.300 -0.158 0.000 1.323 99 P CA -0.570 62.500 63.100 -0.050 0.000 0.896 99 P CB 1.611 33.260 31.700 -0.085 0.000 1.081 100 G N 2.516 110.903 108.800 -0.688 0.000 3.628 100 G HA2 0.456 4.417 3.960 0.000 0.000 0.328 100 G HA3 0.456 4.417 3.960 0.000 0.000 0.328 100 G C -1.060 173.515 174.900 -0.543 0.000 1.200 100 G CA -0.187 44.543 45.100 -0.617 0.000 1.364 100 G HN 0.353 nan 8.290 nan 0.000 0.503 101 Y N 0.461 120.640 120.300 -0.200 0.000 2.562 101 Y HA 0.699 5.250 4.550 0.000 0.000 0.343 101 Y C 0.665 176.523 175.900 -0.070 0.000 1.025 101 Y CA -1.214 56.828 58.100 -0.096 0.000 1.082 101 Y CB 2.267 40.689 38.460 -0.064 0.000 1.264 101 Y HN 0.481 nan 8.280 nan 0.000 0.478 102 R N 0.702 121.266 120.500 0.106 0.000 2.771 102 R HA 0.604 4.944 4.340 0.000 0.000 0.274 102 R C -1.024 175.323 176.300 0.079 0.000 0.987 102 R CA -1.289 54.850 56.100 0.066 0.000 0.908 102 R CB 1.425 31.737 30.300 0.020 0.000 1.213 102 R HN 0.460 nan 8.270 nan 0.000 0.468 103 R N 1.172 121.719 120.500 0.079 0.000 2.698 103 R HA -0.036 4.304 4.340 0.000 0.000 0.266 103 R C -0.325 176.020 176.300 0.076 0.000 1.026 103 R CA 0.186 56.344 56.100 0.097 0.000 1.102 103 R CB 0.479 30.834 30.300 0.091 0.000 0.978 103 R HN 0.690 nan 8.270 nan 0.000 0.436 104 E N 4.121 124.376 120.200 0.091 0.000 2.167 104 E HA 0.246 4.596 4.350 0.000 0.000 0.247 104 E C -1.918 174.724 176.600 0.071 0.000 0.961 104 E CA -2.140 54.301 56.400 0.068 0.000 0.797 104 E CB 0.958 30.695 29.700 0.063 0.000 1.182 104 E HN 0.206 nan 8.360 nan 0.000 0.437 105 P HA -0.295 nan 4.420 nan 0.000 0.219 105 P C 1.110 178.433 177.300 0.038 0.000 1.153 105 P CA 1.832 64.958 63.100 0.042 0.000 0.865 105 P CB 0.104 31.822 31.700 0.030 0.000 0.788 106 S N -1.978 113.744 115.700 0.037 0.000 2.507 106 S HA -0.040 4.430 4.470 0.000 0.000 0.235 106 S C 0.693 175.316 174.600 0.038 0.000 0.988 106 S CA 0.427 58.646 58.200 0.031 0.000 0.944 106 S CB -0.996 62.220 63.200 0.026 0.000 0.762 106 S HN 0.033 nan 8.310 nan 0.000 0.526 107 L N 1.492 122.751 121.223 0.059 0.000 2.334 107 L HA 0.518 4.858 4.340 0.000 0.000 0.276 107 L C 0.275 177.182 176.870 0.061 0.000 1.014 107 L CA -0.724 54.163 54.840 0.078 0.000 0.815 107 L CB 1.810 43.947 42.059 0.129 0.000 1.268 107 L HN 0.061 nan 8.230 nan 0.000 0.428 108 S N 2.804 118.507 115.700 0.005 0.000 2.549 108 S HA 0.323 4.793 4.470 0.000 0.000 0.279 108 S C -1.910 172.501 174.600 -0.315 0.000 1.321 108 S CA -0.970 57.172 58.200 -0.098 0.000 1.054 108 S CB 0.732 63.875 63.200 -0.096 0.000 0.899 108 S HN 0.469 nan 8.310 nan 0.000 0.497 109 P HA 0.328 nan 4.420 nan 0.000 0.248 109 P C -0.921 175.900 177.300 -0.799 0.000 1.708 109 P CA -0.164 62.253 63.100 -1.139 0.000 1.062 109 P CB -0.131 31.294 31.700 -0.459 0.000 1.562 110 K N 0.255 120.341 120.400 -0.523 0.000 2.318 110 K HA 0.637 4.957 4.320 0.000 0.000 0.249 110 K C -0.522 175.966 176.600 -0.188 0.000 0.942 110 K CA -0.814 55.299 56.287 -0.290 0.000 0.808 110 K CB 2.340 34.721 32.500 -0.199 0.000 1.189 110 K HN 0.012 nan 8.250 nan 0.000 0.428 111 L N 1.038 122.192 121.223 -0.115 0.000 2.333 111 L HA 0.567 4.908 4.340 0.000 0.000 0.263 111 L C -0.679 176.281 176.870 0.149 0.000 1.014 111 L CA -0.792 54.056 54.840 0.014 0.000 0.820 111 L CB 2.648 44.690 42.059 -0.029 0.000 1.352 111 L HN 0.663 nan 8.230 nan 0.000 0.421 112 T N -0.227 114.503 114.554 0.293 0.000 2.861 112 T HA 0.171 4.521 4.350 0.000 0.000 0.287 112 T C -0.646 174.076 174.700 0.037 0.000 1.003 112 T CA -0.371 61.863 62.100 0.222 0.000 0.977 112 T CB 1.735 70.638 68.868 0.058 0.000 0.996 112 T HN 0.561 nan 8.240 nan 0.000 0.448 113 c N 4.811 123.143 118.600 -0.446 0.000 2.648 113 c HA 0.373 4.943 4.570 0.000 0.000 0.415 113 c C 0.261 174.111 174.090 -0.401 0.000 1.366 113 c CA -0.405 55.438 56.329 -0.810 0.000 1.756 113 c CB -1.748 40.352 42.510 -0.683 0.000 2.549 113 c HN 0.588 nan 8.230 nan 0.000 0.597 114 L N 5.067 126.090 121.223 -0.334 0.000 2.454 114 L HA 0.315 4.655 4.340 0.000 0.000 0.256 114 L C 1.298 178.069 176.870 -0.165 0.000 1.136 114 L CA 0.386 55.118 54.840 -0.181 0.000 0.804 114 L CB 0.512 42.500 42.059 -0.117 0.000 1.181 114 L HN 0.716 nan 8.230 nan 0.000 0.469 115 Q N 0.401 120.132 119.800 -0.115 0.000 2.245 115 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 115 Q C 1.574 177.514 176.000 -0.100 0.000 0.955 115 Q CA 1.060 56.802 55.803 -0.101 0.000 0.870 115 Q CB -0.047 28.649 28.738 -0.070 0.000 0.945 115 Q HN 0.785 nan 8.270 nan 0.000 0.461 116 N N 1.263 119.908 118.700 -0.092 0.000 2.307 116 N HA -0.315 4.425 4.740 0.000 0.000 0.201 116 N C 0.167 175.604 175.510 -0.122 0.000 0.943 116 N CA 2.028 55.022 53.050 -0.093 0.000 0.941 116 N CB -0.760 37.686 38.487 -0.068 0.000 1.057 116 N HN 0.462 nan 8.380 nan 0.000 0.601 117 L N -2.330 118.793 121.223 -0.166 0.000 3.730 117 L HA -0.239 4.101 4.340 0.000 0.000 0.410 117 L C -0.743 175.971 176.870 -0.260 0.000 1.234 117 L CA 0.795 55.503 54.840 -0.219 0.000 0.911 117 L CB -1.397 40.556 42.059 -0.176 0.000 1.942 117 L HN 0.517 nan 8.230 nan 0.000 0.860 118 K N -0.758 119.482 120.400 -0.266 0.000 2.422 118 K HA 0.396 4.717 4.320 0.000 0.000 0.251 118 K C -0.695 175.760 176.600 -0.242 0.000 0.933 118 K CA -0.805 55.347 56.287 -0.225 0.000 0.798 118 K CB 1.495 33.944 32.500 -0.085 0.000 1.238 118 K HN -0.018 nan 8.250 nan 0.000 0.428 119 W N 2.192 123.460 121.300 -0.054 0.000 2.190 119 W HA 0.026 4.687 4.660 0.000 0.000 0.330 119 W C 1.163 177.654 176.519 -0.047 0.000 1.299 119 W CA -0.049 57.258 57.345 -0.064 0.000 1.215 119 W CB 0.570 29.987 29.460 -0.071 0.000 1.147 119 W HN 0.566 nan 8.180 nan 0.000 0.563 120 S N 1.128 116.962 115.700 0.223 0.000 2.563 120 S HA 0.062 4.532 4.470 0.000 0.000 0.269 120 S C 0.221 174.880 174.600 0.099 0.000 1.364 120 S CA -0.786 57.482 58.200 0.113 0.000 1.010 120 S CB 0.117 63.367 63.200 0.083 0.000 0.877 120 S HN 0.424 nan 8.310 nan 0.000 0.549 121 T N 2.082 116.671 114.554 0.058 0.000 2.928 121 T HA 0.419 4.769 4.350 0.000 0.000 0.305 121 T C 0.500 175.227 174.700 0.045 0.000 1.035 121 T CA 0.297 62.422 62.100 0.043 0.000 1.145 121 T CB 0.098 68.981 68.868 0.026 0.000 0.963 121 T HN 0.943 nan 8.240 nan 0.000 0.545 122 A N 3.254 126.092 122.820 0.030 0.000 2.363 122 A HA 0.614 4.934 4.320 0.000 0.000 0.270 122 A C 0.402 177.998 177.584 0.021 0.000 1.121 122 A CA -0.696 51.357 52.037 0.026 0.000 0.800 122 A CB 0.145 19.124 19.000 -0.035 0.000 1.052 122 A HN 0.883 nan 8.150 nan 0.000 0.493 123 V N 0.032 119.992 119.914 0.077 0.000 3.113 123 V HA 0.687 4.807 4.120 0.000 0.000 0.316 123 V C -0.298 175.754 176.094 -0.070 0.000 1.125 123 V CA -0.932 61.396 62.300 0.047 0.000 1.026 123 V CB 1.664 33.552 31.823 0.108 0.000 1.080 123 V HN 0.725 nan 8.190 nan 0.000 0.444 124 E N 1.922 122.064 120.200 -0.097 0.000 2.148 124 E HA 0.270 4.620 4.350 0.000 0.000 0.308 124 E C 0.358 176.866 176.600 -0.154 0.000 1.278 124 E CA 0.013 56.288 56.400 -0.208 0.000 1.368 124 E CB -0.547 29.090 29.700 -0.105 0.000 1.229 124 E HN 0.743 nan 8.360 nan 0.000 0.494 125 F N -2.210 117.707 119.950 -0.055 0.000 2.502 125 F HA 0.109 4.636 4.527 0.000 0.000 0.298 125 F C 0.581 176.371 175.800 -0.017 0.000 1.111 125 F CA -0.635 57.343 58.000 -0.037 0.000 1.445 125 F CB -0.044 38.925 39.000 -0.051 0.000 1.081 125 F HN 0.036 nan 8.300 nan 0.000 0.558 126 c N 4.275 122.691 118.600 -0.308 0.000 2.316 126 c HA 0.432 5.002 4.570 0.000 0.000 0.324 126 c C 0.169 174.251 174.090 -0.013 0.000 1.226 126 c CA -1.427 54.841 56.329 -0.103 0.000 1.450 126 c CB -0.060 42.338 42.510 -0.186 0.000 2.123 126 c HN 0.404 nan 8.230 nan 0.000 0.454 127 K N 2.394 122.846 120.400 0.086 0.000 2.139 127 K HA 0.549 4.869 4.320 0.000 0.000 0.243 127 K C -0.627 176.044 176.600 0.119 0.000 0.983 127 K CA -0.647 55.706 56.287 0.110 0.000 0.890 127 K CB 1.392 33.913 32.500 0.036 0.000 1.090 127 K HN 0.415 nan 8.250 nan 0.000 0.445 128 K N 1.580 121.978 120.400 -0.003 0.000 2.412 128 K HA 0.065 4.385 4.320 0.000 0.000 0.281 128 K C -0.291 176.224 176.600 -0.140 0.000 1.027 128 K CA 0.127 56.282 56.287 -0.219 0.000 0.989 128 K CB 0.709 33.127 32.500 -0.137 0.000 0.935 128 K HN 0.367 nan 8.250 nan 0.000 0.475 129 K N 0.916 121.193 120.400 -0.205 0.000 2.180 129 K HA 0.069 4.389 4.320 0.000 0.000 0.251 129 K C 0.061 176.594 176.600 -0.113 0.000 1.014 129 K CA -0.107 56.092 56.287 -0.147 0.000 0.913 129 K CB 1.111 33.491 32.500 -0.200 0.000 1.008 129 K HN 0.395 nan 8.250 nan 0.000 0.490 130 S N 0.550 116.191 115.700 -0.099 0.000 2.509 130 S HA 0.263 4.733 4.470 0.000 0.000 0.297 130 S C -0.303 174.207 174.600 -0.150 0.000 1.118 130 S CA -0.923 57.219 58.200 -0.097 0.000 1.074 130 S CB 0.648 63.817 63.200 -0.050 0.000 1.038 130 S HN 0.586 nan 8.310 nan 0.000 0.498 131 c N 4.767 123.223 118.600 -0.241 0.000 2.520 131 c HA 0.551 5.121 4.570 0.000 0.000 0.376 131 c C -1.954 172.051 174.090 -0.142 0.000 1.268 131 c CA -1.137 54.949 56.329 -0.405 0.000 2.414 131 c CB 0.191 42.033 42.510 -1.113 0.000 2.521 131 c HN 0.727 nan 8.230 nan 0.000 0.618 132 P HA 0.021 nan 4.420 nan 0.000 0.270 132 P C -0.520 176.970 177.300 0.317 0.000 1.227 132 P CA 0.012 63.190 63.100 0.130 0.000 0.788 132 P CB 0.317 32.114 31.700 0.163 0.000 0.926 133 N N 1.890 120.717 118.700 0.213 0.000 2.411 133 N HA -0.014 4.726 4.740 0.000 0.000 0.261 133 N C -1.555 174.087 175.510 0.221 0.000 1.248 133 N CA -1.073 52.093 53.050 0.194 0.000 0.885 133 N CB -0.264 38.284 38.487 0.101 0.000 1.062 133 N HN 0.176 nan 8.380 nan 0.000 0.471 134 P HA 0.097 nan 4.420 nan 0.000 0.223 134 P C 0.634 177.890 177.300 -0.072 0.000 1.151 134 P CA 1.017 64.078 63.100 -0.065 0.000 0.787 134 P CB -0.145 31.440 31.700 -0.192 0.000 0.788 135 G N -0.664 108.125 108.800 -0.018 0.000 2.498 135 G HA2 -0.194 3.766 3.960 0.000 0.000 0.251 135 G HA3 -0.194 3.766 3.960 0.000 0.000 0.251 135 G C -0.643 174.224 174.900 -0.055 0.000 1.170 135 G CA -0.063 45.018 45.100 -0.032 0.000 0.944 135 G HN 0.357 nan 8.290 nan 0.000 0.567 136 E N -1.102 119.053 120.200 -0.076 0.000 2.390 136 E HA 0.723 5.073 4.350 0.000 0.000 0.277 136 E C -0.836 175.693 176.600 -0.118 0.000 0.939 136 E CA -0.598 55.752 56.400 -0.084 0.000 0.769 136 E CB 1.709 31.371 29.700 -0.063 0.000 1.251 136 E HN 0.652 nan 8.360 nan 0.000 0.450 137 I N 2.201 122.696 120.570 -0.125 0.000 2.355 137 I HA 0.394 4.564 4.170 0.000 0.000 0.288 137 I C -0.009 176.026 176.117 -0.137 0.000 0.999 137 I CA -0.823 60.386 61.300 -0.151 0.000 1.163 137 I CB 1.445 39.340 38.000 -0.174 0.000 1.316 137 I HN 0.286 nan 8.210 nan 0.000 0.454 138 R N 7.121 127.542 120.500 -0.131 0.000 2.458 138 R HA 0.059 4.399 4.340 0.000 0.000 0.303 138 R C 0.329 176.490 176.300 -0.232 0.000 1.013 138 R CA 0.502 56.515 56.100 -0.145 0.000 1.026 138 R CB 0.130 30.364 30.300 -0.109 0.000 0.948 138 R HN 0.776 nan 8.270 nan 0.000 0.417 139 N N 1.275 119.797 118.700 -0.296 0.000 2.878 139 N HA -0.148 4.593 4.740 0.000 0.000 0.247 139 N C -0.335 174.939 175.510 -0.393 0.000 1.021 139 N CA 1.414 54.148 53.050 -0.527 0.000 0.873 139 N CB -0.964 36.850 38.487 -1.121 0.000 1.128 139 N HN 0.825 nan 8.380 nan 0.000 0.571 140 G N -0.709 107.957 108.800 -0.225 0.000 3.135 140 G HA2 0.739 4.699 3.960 0.000 0.000 0.278 140 G HA3 0.739 4.699 3.960 0.000 0.000 0.278 140 G C -1.286 173.557 174.900 -0.095 0.000 1.302 140 G CA -0.274 44.742 45.100 -0.141 0.000 0.880 140 G HN 0.075 nan 8.290 nan 0.000 0.574 141 Q N -1.179 118.590 119.800 -0.051 0.000 2.418 141 Q HA 0.509 4.849 4.340 0.000 0.000 0.282 141 Q C -1.371 174.646 176.000 0.028 0.000 1.044 141 Q CA -0.604 55.182 55.803 -0.028 0.000 0.813 141 Q CB 3.130 31.846 28.738 -0.036 0.000 1.428 141 Q HN 0.456 nan 8.270 nan 0.000 0.402 142 I N 1.064 121.649 120.570 0.024 0.000 2.378 142 I HA 0.285 4.456 4.170 0.000 0.000 0.291 142 I C -0.844 175.245 176.117 -0.047 0.000 0.992 142 I CA -0.747 60.587 61.300 0.057 0.000 1.154 142 I CB 1.554 39.597 38.000 0.072 0.000 1.315 142 I HN 0.485 nan 8.210 nan 0.000 0.448 143 D N 6.511 126.839 120.400 -0.120 0.000 2.317 143 D HA 0.299 4.939 4.640 0.000 0.000 0.234 143 D C -0.810 175.395 176.300 -0.158 0.000 1.112 143 D CA -0.225 53.697 54.000 -0.131 0.000 0.840 143 D CB 1.561 42.276 40.800 -0.142 0.000 1.078 143 D HN 0.133 nan 8.370 nan 0.000 0.486 144 V N 7.835 127.689 119.914 -0.100 0.000 2.250 144 V HA 0.223 4.343 4.120 0.000 0.000 0.268 144 V C -1.048 175.014 176.094 -0.052 0.000 1.043 144 V CA -0.963 61.292 62.300 -0.076 0.000 0.814 144 V CB 0.998 32.802 31.823 -0.032 0.000 1.072 144 V HN 0.552 nan 8.190 nan 0.000 0.451 145 P HA 0.056 nan 4.420 nan 0.000 0.220 145 P C 0.873 178.156 177.300 -0.029 0.000 1.152 145 P CA 1.029 64.100 63.100 -0.048 0.000 0.812 145 P CB 0.562 32.225 31.700 -0.061 0.000 0.792 146 G N -1.055 107.733 108.800 -0.019 0.000 4.729 146 G HA2 0.504 4.464 3.960 0.000 0.000 0.258 146 G HA3 0.504 4.464 3.960 0.000 0.000 0.258 146 G C 0.241 175.146 174.900 0.009 0.000 1.188 146 G CA 0.148 45.243 45.100 -0.008 0.000 0.866 146 G HN 0.485 nan 8.290 nan 0.000 0.562 147 G N 0.522 109.335 108.800 0.022 0.000 2.796 147 G HA2 -0.060 3.900 3.960 0.000 0.000 0.226 147 G HA3 -0.060 3.900 3.960 0.000 0.000 0.226 147 G C 0.548 175.504 174.900 0.094 0.000 1.381 147 G CA 0.033 45.158 45.100 0.043 0.000 0.867 147 G HN 1.494 nan 8.290 nan 0.000 0.552 148 I N -2.400 118.233 120.570 0.105 0.000 3.658 148 I HA 0.540 4.710 4.170 0.000 0.000 0.328 148 I C 0.505 176.613 176.117 -0.014 0.000 1.567 148 I CA -0.714 60.689 61.300 0.171 0.000 1.078 148 I CB -0.162 38.025 38.000 0.311 0.000 1.267 148 I HN 0.352 nan 8.210 nan 0.000 0.495 149 L N 0.689 121.897 121.223 -0.025 0.000 2.468 149 L HA 0.358 4.698 4.340 0.000 0.000 0.254 149 L C 0.212 177.040 176.870 -0.070 0.000 1.171 149 L CA -0.743 54.062 54.840 -0.059 0.000 0.809 149 L CB 0.591 42.625 42.059 -0.041 0.000 1.155 149 L HN 0.210 nan 8.230 nan 0.000 0.473 150 F N 1.105 120.913 119.950 -0.237 0.000 2.580 150 F HA 0.175 4.702 4.527 0.000 0.000 0.398 150 F C 1.116 176.817 175.800 -0.165 0.000 1.023 150 F CA 1.082 58.933 58.000 -0.248 0.000 1.188 150 F CB 0.168 38.962 39.000 -0.344 0.000 1.005 150 F HN 0.650 nan 8.300 nan 0.000 0.546 151 G N 3.445 111.943 108.800 -0.505 0.000 2.195 151 G HA2 -0.148 3.813 3.960 0.000 0.000 0.224 151 G HA3 -0.148 3.813 3.960 0.000 0.000 0.224 151 G C 0.122 174.954 174.900 -0.113 0.000 0.990 151 G CA -0.168 44.655 45.100 -0.462 0.000 0.639 151 G HN 1.296 nan 8.290 nan 0.000 0.514 152 A N -0.016 122.780 122.820 -0.040 0.000 2.332 152 A HA 0.753 5.073 4.320 0.000 0.000 0.258 152 A C 0.504 178.179 177.584 0.152 0.000 1.087 152 A CA 1.167 53.239 52.037 0.058 0.000 0.802 152 A CB 0.589 19.634 19.000 0.075 0.000 1.042 152 A HN 0.783 nan 8.150 nan 0.000 0.489 153 T N 1.480 116.056 114.554 0.037 0.000 2.863 153 T HA 0.622 4.972 4.350 0.000 0.000 0.285 153 T C -0.240 174.302 174.700 -0.264 0.000 1.009 153 T CA -0.085 61.870 62.100 -0.243 0.000 0.989 153 T CB 0.928 69.601 68.868 -0.325 0.000 1.004 153 T HN 0.773 nan 8.240 nan 0.000 0.455 154 I N -0.473 119.812 120.570 -0.474 0.000 2.769 154 I HA 0.838 5.008 4.170 0.000 0.000 0.298 154 I C -0.393 175.229 176.117 -0.825 0.000 1.128 154 I CA -0.991 59.993 61.300 -0.527 0.000 1.031 154 I CB 2.504 40.184 38.000 -0.534 0.000 1.235 154 I HN 0.644 nan 8.210 nan 0.000 0.423 155 S N 3.545 118.817 115.700 -0.712 0.000 2.607 155 S HA 0.794 5.264 4.470 0.000 0.000 0.303 155 S C -0.941 173.214 174.600 -0.740 0.000 1.086 155 S CA -0.669 57.067 58.200 -0.773 0.000 0.995 155 S CB 1.552 64.514 63.200 -0.396 0.000 1.084 155 S HN 0.562 nan 8.310 nan 0.000 0.507 156 F N 0.865 120.724 119.950 -0.151 0.000 2.546 156 F HA 0.760 5.287 4.527 0.000 0.000 0.320 156 F C 0.574 176.307 175.800 -0.112 0.000 1.076 156 F CA -0.693 57.225 58.000 -0.136 0.000 0.928 156 F CB 2.451 41.370 39.000 -0.136 0.000 1.189 156 F HN 0.874 nan 8.300 nan 0.000 0.465 157 S N 0.290 116.040 115.700 0.084 0.000 2.579 157 S HA 0.748 5.218 4.470 0.000 0.000 0.272 157 S C -1.613 172.975 174.600 -0.020 0.000 1.141 157 S CA -0.804 57.398 58.200 0.004 0.000 0.843 157 S CB 1.544 64.727 63.200 -0.028 0.000 1.122 157 S HN 0.705 nan 8.310 nan 0.000 0.468 158 c N 2.060 120.635 118.600 -0.041 0.000 2.379 158 c HA 0.549 5.119 4.570 0.000 0.000 0.323 158 c C 0.866 174.933 174.090 -0.039 0.000 1.262 158 c CA -0.663 55.637 56.329 -0.048 0.000 1.581 158 c CB 0.206 42.698 42.510 -0.031 0.000 2.221 158 c HN 1.031 nan 8.230 nan 0.000 0.497 159 N N 0.974 119.642 118.700 -0.053 0.000 2.267 159 N HA 0.056 4.796 4.740 0.000 0.000 0.226 159 N C -0.083 175.440 175.510 0.021 0.000 1.314 159 N CA 0.224 53.259 53.050 -0.025 0.000 0.887 159 N CB 0.379 38.834 38.487 -0.052 0.000 1.120 159 N HN 0.634 nan 8.380 nan 0.000 0.440 160 T N 0.571 115.096 114.554 -0.047 0.000 2.867 160 T HA 0.255 4.606 4.350 0.000 0.000 0.297 160 T C 1.283 175.835 174.700 -0.247 0.000 0.989 160 T CA 0.713 62.685 62.100 -0.213 0.000 1.159 160 T CB 0.397 69.069 68.868 -0.326 0.000 0.928 160 T HN 0.810 nan 8.240 nan 0.000 0.538 161 G N 2.178 110.767 108.800 -0.352 0.000 2.179 161 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 161 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 161 G C -0.295 174.321 174.900 -0.474 0.000 0.990 161 G CA -0.530 44.346 45.100 -0.374 0.000 0.646 161 G HN 0.666 nan 8.290 nan 0.000 0.517 162 Y N 0.085 120.284 120.300 -0.169 0.000 2.499 162 Y HA 0.718 5.269 4.550 0.000 0.000 0.347 162 Y C 0.295 176.097 175.900 -0.163 0.000 0.987 162 Y CA -1.011 57.004 58.100 -0.142 0.000 1.044 162 Y CB 1.889 40.287 38.460 -0.104 0.000 1.245 162 Y HN 0.101 nan 8.280 nan 0.000 0.461 163 K N 2.758 123.135 120.400 -0.038 0.000 2.221 163 K HA 0.538 4.858 4.320 0.000 0.000 0.258 163 K C -1.429 175.009 176.600 -0.271 0.000 0.944 163 K CA -0.751 55.411 56.287 -0.207 0.000 0.823 163 K CB 1.289 33.599 32.500 -0.317 0.000 1.113 163 K HN 0.784 nan 8.250 nan 0.000 0.431 164 L N 4.735 125.764 121.223 -0.325 0.000 2.319 164 L HA 0.378 4.718 4.340 0.000 0.000 0.280 164 L C -1.481 175.129 176.870 -0.434 0.000 1.099 164 L CA -0.346 54.346 54.840 -0.247 0.000 0.828 164 L CB 0.189 42.166 42.059 -0.136 0.000 1.150 164 L HN 0.578 nan 8.230 nan 0.000 0.442 165 F N 4.734 124.674 119.950 -0.016 0.000 2.496 165 F HA 0.757 5.284 4.527 0.000 0.000 0.341 165 F C 0.633 176.420 175.800 -0.023 0.000 1.134 165 F CA 0.128 58.120 58.000 -0.014 0.000 0.968 165 F CB 1.513 40.505 39.000 -0.013 0.000 1.205 165 F HN 0.696 nan 8.300 nan 0.000 0.436 166 G N 1.308 110.205 108.800 0.162 0.000 2.236 166 G HA2 0.077 4.037 3.960 0.000 0.000 0.231 166 G HA3 0.077 4.037 3.960 0.000 0.000 0.231 166 G C -1.170 173.778 174.900 0.080 0.000 1.334 166 G CA -0.701 44.453 45.100 0.091 0.000 1.137 166 G HN 0.602 nan 8.290 nan 0.000 0.482 167 S N -0.125 115.626 115.700 0.085 0.000 2.584 167 S HA 0.503 4.973 4.470 0.000 0.000 0.273 167 S C 1.346 176.098 174.600 0.252 0.000 1.311 167 S CA 0.568 58.860 58.200 0.154 0.000 1.034 167 S CB 1.530 64.848 63.200 0.196 0.000 0.939 167 S HN 1.635 nan 8.310 nan 0.000 0.513 168 T N -2.256 112.408 114.554 0.183 0.000 3.060 168 T HA 0.298 4.648 4.350 0.000 0.000 0.249 168 T C 0.561 175.218 174.700 -0.072 0.000 1.079 168 T CA 0.236 62.414 62.100 0.129 0.000 1.013 168 T CB -0.321 68.563 68.868 0.025 0.000 0.975 168 T HN 0.800 nan 8.240 nan 0.000 0.518 169 S N -0.475 115.151 115.700 -0.123 0.000 2.588 169 S HA 0.694 5.164 4.470 0.000 0.000 0.269 169 S C -1.291 173.113 174.600 -0.325 0.000 1.157 169 S CA -0.669 57.206 58.200 -0.542 0.000 0.824 169 S CB 1.886 64.832 63.200 -0.424 0.000 1.126 169 S HN 0.207 nan 8.310 nan 0.000 0.464 170 S N 0.152 115.513 115.700 -0.564 0.000 2.564 170 S HA 0.847 5.317 4.470 0.000 0.000 0.274 170 S C -2.073 172.379 174.600 -0.248 0.000 1.124 170 S CA -0.641 57.468 58.200 -0.151 0.000 0.869 170 S CB 0.738 63.962 63.200 0.040 0.000 1.105 170 S HN 0.575 nan 8.310 nan 0.000 0.472 171 F N 1.368 121.506 119.950 0.313 0.000 2.551 171 F HA 0.470 4.997 4.527 0.000 0.000 0.316 171 F C 0.319 176.309 175.800 0.316 0.000 1.089 171 F CA -0.856 57.322 58.000 0.297 0.000 0.915 171 F CB 1.322 40.393 39.000 0.118 0.000 1.186 171 F HN 0.563 nan 8.300 nan 0.000 0.456 172 c N 6.033 124.776 118.600 0.238 0.000 2.383 172 c HA 0.641 5.211 4.570 0.000 0.000 0.350 172 c C -0.549 173.574 174.090 0.055 0.000 1.173 172 c CA -0.397 55.808 56.329 -0.207 0.000 1.645 172 c CB -2.080 40.107 42.510 -0.538 0.000 2.221 172 c HN 0.516 nan 8.230 nan 0.000 0.528 173 L N 6.251 127.541 121.223 0.111 0.000 2.313 173 L HA 0.570 4.910 4.340 0.000 0.000 0.268 173 L C 0.372 177.336 176.870 0.157 0.000 1.010 173 L CA -0.955 54.015 54.840 0.218 0.000 0.814 173 L CB 1.343 43.494 42.059 0.153 0.000 1.304 173 L HN 0.627 nan 8.230 nan 0.000 0.441 174 I N 0.780 121.451 120.570 0.168 0.000 2.556 174 I HA 0.158 4.329 4.170 0.000 0.000 0.284 174 I C -0.055 176.040 176.117 -0.037 0.000 1.114 174 I CA 0.457 61.701 61.300 -0.094 0.000 1.418 174 I CB 1.026 38.899 38.000 -0.213 0.000 1.394 174 I HN 0.618 nan 8.210 nan 0.000 0.552 175 S N 6.090 121.748 115.700 -0.069 0.000 2.539 175 S HA 0.592 5.062 4.470 0.000 0.000 0.235 175 S C 0.287 174.862 174.600 -0.043 0.000 1.326 175 S CA 0.246 58.426 58.200 -0.034 0.000 1.183 175 S CB 0.163 63.351 63.200 -0.020 0.000 1.073 175 S HN 1.346 nan 8.310 nan 0.000 0.480 176 G N 4.146 112.926 108.800 -0.033 0.000 2.646 176 G HA2 -0.387 3.574 3.960 0.000 0.000 0.324 176 G HA3 -0.387 3.574 3.960 0.000 0.000 0.324 176 G C 1.209 176.080 174.900 -0.048 0.000 1.195 176 G CA 1.007 46.089 45.100 -0.031 0.000 0.976 176 G HN 1.791 nan 8.290 nan 0.000 0.546 177 S N 0.389 116.063 115.700 -0.043 0.000 2.603 177 S HA 0.490 4.960 4.470 0.000 0.000 0.220 177 S C 1.050 175.607 174.600 -0.072 0.000 0.967 177 S CA 1.397 59.568 58.200 -0.048 0.000 0.920 177 S CB -0.274 62.907 63.200 -0.032 0.000 0.773 177 S HN 2.063 nan 8.310 nan 0.000 0.529 178 S N 0.285 115.931 115.700 -0.091 0.000 3.341 178 S HA 0.782 5.252 4.470 0.000 0.000 0.326 178 S C -0.786 173.713 174.600 -0.168 0.000 1.178 178 S CA -0.275 57.852 58.200 -0.122 0.000 1.002 178 S CB 1.021 64.167 63.200 -0.091 0.000 1.385 178 S HN 0.895 nan 8.310 nan 0.000 0.710 179 V N -1.037 118.771 119.914 -0.176 0.000 2.709 179 V HA 0.847 4.968 4.120 0.000 0.000 0.308 179 V C -1.373 174.613 176.094 -0.181 0.000 1.062 179 V CA -0.583 61.605 62.300 -0.186 0.000 0.901 179 V CB 1.347 33.037 31.823 -0.222 0.000 1.003 179 V HN 0.905 nan 8.190 nan 0.000 0.425 180 Q N 1.666 121.375 119.800 -0.151 0.000 2.553 180 Q HA 0.450 4.790 4.340 0.000 0.000 0.293 180 Q C -1.546 174.380 176.000 -0.124 0.000 1.038 180 Q CA -0.394 55.317 55.803 -0.153 0.000 0.777 180 Q CB 2.726 31.450 28.738 -0.023 0.000 1.487 180 Q HN 0.894 nan 8.270 nan 0.000 0.426 181 W N 1.522 122.867 121.300 0.076 0.000 2.253 181 W HA 0.041 4.701 4.660 0.000 0.000 0.322 181 W C 1.777 178.362 176.519 0.109 0.000 1.342 181 W CA 0.266 57.669 57.345 0.097 0.000 1.218 181 W CB 0.808 30.323 29.460 0.091 0.000 1.205 181 W HN 0.807 nan 8.180 nan 0.000 0.551 182 S N 1.176 117.139 115.700 0.439 0.000 2.370 182 S HA -0.171 4.299 4.470 0.000 0.000 0.226 182 S C 0.011 174.767 174.600 0.261 0.000 1.033 182 S CA 1.106 59.491 58.200 0.308 0.000 1.011 182 S CB -0.268 63.138 63.200 0.343 0.000 0.852 182 S HN 0.529 nan 8.310 nan 0.000 0.457 183 D N 1.973 122.544 120.400 0.285 0.000 2.575 183 D HA 0.571 5.211 4.640 0.000 0.000 0.236 183 D C -2.782 173.607 176.300 0.147 0.000 1.075 183 D CA -1.693 52.427 54.000 0.201 0.000 0.860 183 D CB 1.706 42.632 40.800 0.209 0.000 1.475 183 D HN 0.189 nan 8.370 nan 0.000 0.474 184 P HA 0.156 nan 4.420 nan 0.000 0.276 184 P C -0.601 176.602 177.300 -0.163 0.000 1.252 184 P CA -0.728 62.363 63.100 -0.016 0.000 0.802 184 P CB 0.680 32.377 31.700 -0.006 0.000 1.035 185 L N 3.652 124.716 121.223 -0.265 0.000 2.584 185 L HA 0.129 4.469 4.340 0.000 0.000 0.272 185 L C -1.331 175.309 176.870 -0.383 0.000 1.195 185 L CA -0.789 53.754 54.840 -0.494 0.000 0.920 185 L CB -1.288 40.551 42.059 -0.367 0.000 1.173 185 L HN 0.402 nan 8.230 nan 0.000 0.489 186 P HA 0.171 nan 4.420 nan 0.000 0.293 186 P C -0.852 176.350 177.300 -0.164 0.000 1.298 186 P CA -0.560 62.396 63.100 -0.241 0.000 0.757 186 P CB 0.773 32.346 31.700 -0.211 0.000 1.262 187 E N -1.497 118.678 120.200 -0.042 0.000 2.238 187 E HA 0.388 4.738 4.350 0.000 0.000 0.267 187 E C -1.247 175.384 176.600 0.051 0.000 0.887 187 E CA -0.714 55.691 56.400 0.009 0.000 0.769 187 E CB 1.340 31.079 29.700 0.065 0.000 1.187 187 E HN 0.296 nan 8.360 nan 0.000 0.416 188 c N 4.318 122.933 118.600 0.025 0.000 2.223 188 c HA 0.409 4.979 4.570 0.000 0.000 0.324 188 c C -0.093 174.119 174.090 0.204 0.000 1.196 188 c CA -0.580 55.781 56.329 0.054 0.000 1.628 188 c CB -0.824 41.640 42.510 -0.077 0.000 2.229 188 c HN 0.507 nan 8.230 nan 0.000 0.486 189 R N 2.250 122.899 120.500 0.249 0.000 2.346 189 R HA 0.290 4.630 4.340 0.000 0.000 0.311 189 R C 0.100 176.436 176.300 0.061 0.000 0.983 189 R CA -0.409 55.839 56.100 0.247 0.000 0.880 189 R CB 1.350 31.887 30.300 0.394 0.000 1.100 189 R HN 0.718 nan 8.270 nan 0.000 0.453 190 E N 3.161 123.281 120.200 -0.133 0.000 2.558 190 E HA -0.060 4.290 4.350 0.000 0.000 0.255 190 E C -0.441 175.749 176.600 -0.683 0.000 0.968 190 E CA 0.193 56.211 56.400 -0.637 0.000 0.939 190 E CB 0.501 29.818 29.700 -0.637 0.000 0.921 190 E HN 0.359 nan 8.360 nan 0.000 0.477 191 I N 4.987 125.205 120.570 -0.586 0.000 2.395 191 I HA 0.074 4.244 4.170 0.000 0.000 0.289 191 I C -0.613 175.245 176.117 -0.432 0.000 1.023 191 I CA -0.282 60.770 61.300 -0.414 0.000 1.350 191 I CB 0.406 38.252 38.000 -0.258 0.000 1.409 191 I HN 0.431 nan 8.210 nan 0.000 0.507 192 Y N 4.534 124.758 120.300 -0.128 0.000 2.360 192 Y HA 0.354 4.904 4.550 0.000 0.000 0.337 192 Y C 0.378 176.205 175.900 -0.122 0.000 1.039 192 Y CA -0.859 57.164 58.100 -0.129 0.000 1.109 192 Y CB 1.300 39.632 38.460 -0.213 0.000 1.201 192 Y HN 0.494 nan 8.280 nan 0.000 0.458 193 c N 5.402 124.014 118.600 0.021 0.000 2.595 193 c HA 0.341 4.911 4.570 0.000 0.000 0.384 193 c C -1.622 172.502 174.090 0.058 0.000 1.289 193 c CA -1.011 55.209 56.329 -0.183 0.000 2.372 193 c CB -0.064 41.981 42.510 -0.774 0.000 2.593 193 c HN 0.599 nan 8.230 nan 0.000 0.639 194 P HA 0.184 nan 4.420 nan 0.000 0.271 194 P C -0.806 176.767 177.300 0.454 0.000 1.233 194 P CA 0.038 63.283 63.100 0.242 0.000 0.789 194 P CB 0.295 32.134 31.700 0.233 0.000 0.951 195 A N 3.156 126.173 122.820 0.327 0.000 2.546 195 A HA 0.246 4.566 4.320 0.000 0.000 0.243 195 A C -1.727 176.010 177.584 0.255 0.000 1.063 195 A CA -0.761 51.467 52.037 0.318 0.000 0.757 195 A CB -1.456 17.655 19.000 0.187 0.000 0.991 195 A HN 0.433 nan 8.150 nan 0.000 0.503 196 P HA 0.192 nan 4.420 nan 0.000 0.269 196 P C -2.611 174.556 177.300 -0.221 0.000 1.209 196 P CA -0.950 61.870 63.100 -0.466 0.000 0.776 196 P CB -0.141 31.081 31.700 -0.797 0.000 0.876 197 P HA 0.128 nan 4.420 nan 0.000 0.275 197 P C -0.278 177.019 177.300 -0.005 0.000 1.227 197 P CA -0.021 63.026 63.100 -0.089 0.000 0.781 197 P CB 0.674 32.306 31.700 -0.113 0.000 0.906 198 Q N 1.624 121.422 119.800 -0.004 0.000 2.260 198 Q HA 0.516 4.856 4.340 0.000 0.000 0.238 198 Q C 0.407 176.391 176.000 -0.027 0.000 0.948 198 Q CA -0.509 55.308 55.803 0.024 0.000 0.895 198 Q CB 1.265 30.001 28.738 -0.003 0.000 1.218 198 Q HN 0.542 nan 8.270 nan 0.000 0.470 199 I N -2.347 118.202 120.570 -0.035 0.000 2.689 199 I HA 0.439 4.609 4.170 0.000 0.000 0.299 199 I C -0.742 175.303 176.117 -0.119 0.000 1.059 199 I CA -1.214 60.017 61.300 -0.115 0.000 1.055 199 I CB 2.082 39.957 38.000 -0.208 0.000 1.243 199 I HN 0.158 nan 8.210 nan 0.000 0.425 200 D N 4.481 124.796 120.400 -0.141 0.000 2.425 200 D HA 0.060 4.700 4.640 0.000 0.000 0.247 200 D C 0.136 176.270 176.300 -0.276 0.000 1.147 200 D CA 0.745 54.643 54.000 -0.170 0.000 0.879 200 D CB 0.264 40.978 40.800 -0.142 0.000 1.179 200 D HN 0.671 nan 8.370 nan 0.000 0.456 201 N N 1.034 119.526 118.700 -0.348 0.000 2.740 201 N HA -0.156 4.584 4.740 0.000 0.000 0.248 201 N C 0.120 175.371 175.510 -0.431 0.000 1.062 201 N CA 1.307 53.991 53.050 -0.610 0.000 0.704 201 N CB -0.976 36.692 38.487 -1.364 0.000 0.968 201 N HN 0.661 nan 8.380 nan 0.000 0.547 202 G N -0.836 107.835 108.800 -0.215 0.000 2.576 202 G HA2 0.692 4.652 3.960 0.000 0.000 0.290 202 G HA3 0.692 4.652 3.960 0.000 0.000 0.290 202 G C -0.721 174.163 174.900 -0.027 0.000 1.442 202 G CA -0.489 44.551 45.100 -0.099 0.000 0.792 202 G HN 0.319 nan 8.290 nan 0.000 0.491 203 I N -2.584 118.004 120.570 0.030 0.000 3.264 203 I HA 0.782 4.952 4.170 0.000 0.000 0.315 203 I C -1.049 175.088 176.117 0.032 0.000 1.154 203 I CA -1.559 59.759 61.300 0.029 0.000 0.962 203 I CB 2.314 40.316 38.000 0.003 0.000 1.265 203 I HN 0.415 nan 8.210 nan 0.000 0.463 204 I N 2.042 122.576 120.570 -0.060 0.000 2.354 204 I HA 0.273 4.443 4.170 0.000 0.000 0.292 204 I C -0.345 175.706 176.117 -0.110 0.000 0.989 204 I CA -0.508 60.664 61.300 -0.214 0.000 1.188 204 I CB 1.658 39.503 38.000 -0.259 0.000 1.342 204 I HN 0.601 nan 8.210 nan 0.000 0.457 205 Q N 5.383 125.123 119.800 -0.101 0.000 2.348 205 Q HA 0.238 4.578 4.340 0.000 0.000 0.251 205 Q C 0.690 176.679 176.000 -0.019 0.000 1.113 205 Q CA -0.109 55.673 55.803 -0.035 0.000 0.902 205 Q CB 0.716 29.449 28.738 -0.008 0.000 1.333 205 Q HN 0.966 nan 8.270 nan 0.000 0.457 206 G N 2.971 111.766 108.800 -0.009 0.000 2.370 206 G HA2 -0.318 3.642 3.960 0.000 0.000 0.295 206 G HA3 -0.318 3.642 3.960 0.000 0.000 0.295 206 G C -0.163 174.752 174.900 0.024 0.000 1.045 206 G CA 0.285 45.386 45.100 0.003 0.000 1.199 206 G HN 0.708 nan 8.290 nan 0.000 0.513 207 E N -0.039 120.177 120.200 0.027 0.000 2.415 207 E HA 0.348 4.698 4.350 0.000 0.000 0.263 207 E C 1.036 177.663 176.600 0.044 0.000 0.995 207 E CA -0.160 56.294 56.400 0.090 0.000 0.915 207 E CB 0.418 30.156 29.700 0.064 0.000 0.951 207 E HN 0.558 nan 8.360 nan 0.000 0.449 208 R N 3.042 123.545 120.500 0.005 0.000 2.549 208 R HA 0.112 4.452 4.340 0.000 0.000 0.267 208 R C 0.418 176.562 176.300 -0.261 0.000 1.045 208 R CA -0.380 55.568 56.100 -0.253 0.000 1.115 208 R CB 0.614 30.593 30.300 -0.535 0.000 1.121 208 R HN 0.621 nan 8.270 nan 0.000 0.543 209 D N -0.364 119.871 120.400 -0.275 0.000 2.117 209 D HA -0.058 4.582 4.640 0.000 0.000 0.198 209 D C -0.350 175.821 176.300 -0.214 0.000 0.982 209 D CA 1.492 55.327 54.000 -0.274 0.000 0.828 209 D CB 0.298 40.842 40.800 -0.427 0.000 0.967 209 D HN 0.398 nan 8.370 nan 0.000 0.464 210 H N -1.865 116.965 119.070 -0.399 0.000 2.679 210 H HA 0.304 4.860 4.556 0.000 0.000 0.360 210 H C -1.181 173.926 175.328 -0.369 0.000 1.105 210 H CA -0.921 54.870 56.048 -0.428 0.000 1.196 210 H CB 1.451 30.755 29.762 -0.764 0.000 1.636 210 H HN -0.068 nan 8.280 nan 0.000 0.531 211 Y N 0.971 121.410 120.300 0.233 0.000 2.328 211 Y HA 0.414 4.964 4.550 0.000 0.000 0.336 211 Y C 0.677 176.700 175.900 0.205 0.000 0.960 211 Y CA -0.668 57.573 58.100 0.235 0.000 1.134 211 Y CB 1.907 40.546 38.460 0.299 0.000 1.166 211 Y HN 0.722 nan 8.280 nan 0.000 0.464 212 G N 0.937 109.911 108.800 0.290 0.000 2.552 212 G HA2 0.192 4.152 3.960 0.000 0.000 0.318 212 G HA3 0.192 4.152 3.960 0.000 0.000 0.318 212 G C -1.472 173.483 174.900 0.091 0.000 1.240 212 G CA -0.741 44.436 45.100 0.129 0.000 1.002 212 G HN 0.554 nan 8.290 nan 0.000 0.493 213 Y N 0.975 121.219 120.300 -0.094 0.000 2.916 213 Y HA -0.024 4.526 4.550 0.000 0.000 0.344 213 Y C 1.548 177.462 175.900 0.022 0.000 1.282 213 Y CA 0.680 58.744 58.100 -0.060 0.000 1.604 213 Y CB 0.243 38.651 38.460 -0.087 0.000 1.207 213 Y HN 0.658 nan 8.280 nan 0.000 0.561 214 R N 1.399 121.670 120.500 -0.382 0.000 3.922 214 R HA -0.270 4.070 4.340 0.000 0.000 0.447 214 R C -0.181 176.098 176.300 -0.036 0.000 1.035 214 R CA 1.273 57.186 56.100 -0.311 0.000 1.289 214 R CB -1.579 28.356 30.300 -0.609 0.000 1.906 214 R HN 0.871 nan 8.270 nan 0.000 0.540 215 Q N 1.030 120.872 119.800 0.071 0.000 2.352 215 Q HA 0.294 4.634 4.340 0.000 0.000 0.260 215 Q C 0.550 176.738 176.000 0.313 0.000 0.976 215 Q CA 0.576 56.501 55.803 0.202 0.000 0.881 215 Q CB 1.124 30.044 28.738 0.303 0.000 1.235 215 Q HN 0.345 nan 8.270 nan 0.000 0.419 216 S N 0.327 116.201 115.700 0.290 0.000 2.621 216 S HA 0.664 5.134 4.470 0.000 0.000 0.302 216 S C -0.648 174.048 174.600 0.160 0.000 1.093 216 S CA -0.901 57.461 58.200 0.270 0.000 1.017 216 S CB 1.892 65.209 63.200 0.194 0.000 1.077 216 S HN 0.474 nan 8.310 nan 0.000 0.517 217 V N 1.155 121.051 119.914 -0.029 0.000 2.444 217 V HA 0.727 4.847 4.120 0.000 0.000 0.294 217 V C -0.636 175.296 176.094 -0.271 0.000 1.022 217 V CA -0.154 61.982 62.300 -0.273 0.000 0.850 217 V CB 1.203 32.591 31.823 -0.725 0.000 0.992 217 V HN 1.003 nan 8.190 nan 0.000 0.426 218 T N 6.902 121.332 114.554 -0.206 0.000 2.837 218 T HA 0.631 4.981 4.350 0.000 0.000 0.285 218 T C -0.871 173.715 174.700 -0.191 0.000 0.984 218 T CA 0.162 62.218 62.100 -0.074 0.000 1.049 218 T CB 0.877 69.754 68.868 0.015 0.000 0.947 218 T HN 0.681 nan 8.240 nan 0.000 0.472 219 Y N 0.740 121.095 120.300 0.090 0.000 2.534 219 Y HA 0.665 5.215 4.550 0.000 0.000 0.329 219 Y C 0.319 176.223 175.900 0.006 0.000 1.154 219 Y CA -0.996 57.102 58.100 -0.003 0.000 1.192 219 Y CB 1.560 39.969 38.460 -0.086 0.000 1.275 219 Y HN 0.765 nan 8.280 nan 0.000 0.491 220 A N 0.625 123.527 122.820 0.137 0.000 2.465 220 A HA 0.583 4.903 4.320 0.000 0.000 0.292 220 A C -1.446 176.155 177.584 0.028 0.000 1.041 220 A CA -0.713 51.361 52.037 0.062 0.000 0.718 220 A CB 0.144 19.202 19.000 0.097 0.000 1.266 220 A HN 0.791 nan 8.150 nan 0.000 0.403 221 c N 2.229 120.831 118.600 0.003 0.000 2.539 221 c HA 0.394 4.964 4.570 0.000 0.000 0.392 221 c C 0.816 174.942 174.090 0.061 0.000 1.269 221 c CA -0.690 55.648 56.329 0.015 0.000 2.250 221 c CB 0.082 42.621 42.510 0.048 0.000 2.584 221 c HN 0.871 nan 8.230 nan 0.000 0.589 222 N N 1.684 120.417 118.700 0.055 0.000 2.399 222 N HA 0.072 4.812 4.740 0.000 0.000 0.250 222 N C 0.011 175.674 175.510 0.254 0.000 1.272 222 N CA -0.064 53.057 53.050 0.119 0.000 0.928 222 N CB 0.382 38.904 38.487 0.058 0.000 1.158 222 N HN 0.587 nan 8.380 nan 0.000 0.463 223 K N 0.490 120.997 120.400 0.178 0.000 2.491 223 K HA -0.013 4.307 4.320 0.000 0.000 0.279 223 K C 0.740 177.414 176.600 0.123 0.000 1.026 223 K CA 0.986 57.349 56.287 0.127 0.000 1.070 223 K CB -0.269 32.276 32.500 0.076 0.000 0.887 223 K HN 0.792 nan 8.250 nan 0.000 0.481 224 G N 3.643 112.446 108.800 0.005 0.000 2.176 224 G HA2 -0.236 3.724 3.960 0.000 0.000 0.232 224 G HA3 -0.236 3.724 3.960 0.000 0.000 0.232 224 G C -0.327 174.310 174.900 -0.438 0.000 0.986 224 G CA -0.299 44.674 45.100 -0.212 0.000 0.643 224 G HN 0.518 nan 8.290 nan 0.000 0.522 225 F N 1.505 121.447 119.950 -0.014 0.000 2.480 225 F HA 0.658 5.185 4.527 -0.000 0.000 0.329 225 F C 0.646 176.430 175.800 -0.026 0.000 1.091 225 F CA -0.472 57.515 58.000 -0.022 0.000 0.972 225 F CB 2.192 41.177 39.000 -0.025 0.000 1.150 225 F HN -0.063 nan 8.300 nan 0.000 0.467 226 T N 3.749 118.377 114.554 0.125 0.000 2.795 226 T HA 0.369 4.719 4.350 0.000 0.000 0.282 226 T C -0.258 174.467 174.700 0.042 0.000 0.980 226 T CA -0.609 61.524 62.100 0.054 0.000 1.012 226 T CB 1.146 70.024 68.868 0.017 0.000 0.936 226 T HN 0.583 nan 8.240 nan 0.000 0.457 227 M N 4.492 124.092 119.600 -0.001 0.000 2.185 227 M HA 0.483 4.963 4.480 0.000 0.000 0.357 227 M C -1.382 174.892 176.300 -0.043 0.000 1.260 227 M CA -0.144 55.127 55.300 -0.048 0.000 1.124 227 M CB 0.043 32.572 32.600 -0.118 0.000 1.600 227 M HN 0.570 nan 8.290 nan 0.000 0.467 228 I N 5.836 126.374 120.570 -0.053 0.000 2.493 228 I HA 0.701 4.871 4.170 0.000 0.000 0.279 228 I C 0.127 176.208 176.117 -0.060 0.000 1.045 228 I CA -0.434 60.840 61.300 -0.042 0.000 1.106 228 I CB 1.170 39.152 38.000 -0.029 0.000 1.216 228 I HN 0.990 nan 8.210 nan 0.000 0.459 229 G N 4.627 113.398 108.800 -0.049 0.000 2.340 229 G HA2 -0.002 3.958 3.960 0.000 0.000 0.282 229 G HA3 -0.002 3.958 3.960 0.000 0.000 0.282 229 G C -1.384 173.500 174.900 -0.026 0.000 1.312 229 G CA -0.939 44.132 45.100 -0.049 0.000 0.942 229 G HN 0.337 nan 8.290 nan 0.000 0.495 230 E N 0.176 120.369 120.200 -0.012 0.000 2.344 230 E HA 0.136 4.486 4.350 0.000 0.000 0.270 230 E C 0.788 177.438 176.600 0.084 0.000 1.021 230 E CA -0.550 55.881 56.400 0.052 0.000 0.887 230 E CB 0.993 30.734 29.700 0.068 0.000 0.997 230 E HN 0.571 nan 8.360 nan 0.000 0.429 231 H N 1.573 120.681 119.070 0.063 0.000 2.521 231 H HA -0.061 4.495 4.556 -0.000 0.000 0.286 231 H C 0.248 175.668 175.328 0.153 0.000 1.034 231 H CA 0.959 57.062 56.048 0.092 0.000 1.278 231 H CB 0.547 30.349 29.762 0.067 0.000 1.386 231 H HN 0.463 nan 8.280 nan 0.000 0.567 232 S N -0.650 115.231 115.700 0.303 0.000 2.567 232 S HA 0.523 4.993 4.470 0.000 0.000 0.270 232 S C -0.651 174.086 174.600 0.228 0.000 1.152 232 S CA -0.893 57.463 58.200 0.261 0.000 0.835 232 S CB 1.818 65.123 63.200 0.175 0.000 1.115 232 S HN 0.257 nan 8.310 nan 0.000 0.459 233 I N -0.703 119.987 120.570 0.201 0.000 2.934 233 I HA 0.894 5.064 4.170 0.000 0.000 0.306 233 I C -1.317 175.010 176.117 0.350 0.000 1.110 233 I CA -1.455 59.970 61.300 0.209 0.000 1.019 233 I CB 1.952 40.017 38.000 0.108 0.000 1.227 233 I HN 0.921 nan 8.210 nan 0.000 0.434 234 Y N 2.130 122.622 120.300 0.320 0.000 2.602 234 Y HA 0.687 5.237 4.550 -0.000 0.000 0.342 234 Y C -0.546 175.481 175.900 0.211 0.000 1.029 234 Y CA -1.765 56.514 58.100 0.298 0.000 1.080 234 Y CB 0.869 39.390 38.460 0.102 0.000 1.284 234 Y HN 0.816 nan 8.280 nan 0.000 0.485 235 c N 3.706 122.319 118.600 0.020 0.000 2.464 235 c HA 0.570 5.140 4.570 0.000 0.000 0.370 235 c C 0.628 174.675 174.090 -0.071 0.000 1.267 235 c CA 0.361 56.456 56.329 -0.389 0.000 1.781 235 c CB -1.636 40.603 42.510 -0.452 0.000 2.431 235 c HN 0.950 nan 8.230 nan 0.000 0.556 236 T N 3.621 118.098 114.554 -0.129 0.000 2.902 236 T HA 0.677 5.027 4.350 0.000 0.000 0.283 236 T C -0.746 173.994 174.700 0.066 0.000 1.009 236 T CA -0.627 61.519 62.100 0.077 0.000 1.051 236 T CB 1.387 70.254 68.868 -0.001 0.000 0.999 236 T HN 0.540 nan 8.240 nan 0.000 0.474 237 V N 3.446 123.450 119.914 0.150 0.000 2.482 237 V HA 0.529 4.649 4.120 0.000 0.000 0.295 237 V C -0.928 175.112 176.094 -0.090 0.000 1.026 237 V CA -0.857 61.420 62.300 -0.038 0.000 0.856 237 V CB 1.444 33.179 31.823 -0.147 0.000 1.001 237 V HN 1.044 nan 8.190 nan 0.000 0.424 238 N N 3.524 122.178 118.700 -0.076 0.000 2.260 238 N HA 0.488 5.228 4.740 0.000 0.000 0.293 238 N C -0.152 175.315 175.510 -0.071 0.000 1.058 238 N CA -0.823 52.186 53.050 -0.068 0.000 0.824 238 N CB 1.384 39.850 38.487 -0.035 0.000 1.551 238 N HN 0.543 nan 8.380 nan 0.000 0.475 239 N N 1.968 120.624 118.700 -0.073 0.000 2.716 239 N HA -0.203 4.537 4.740 0.000 0.000 0.250 239 N C -0.928 174.534 175.510 -0.081 0.000 1.033 239 N CA 1.086 54.094 53.050 -0.069 0.000 0.727 239 N CB -0.679 37.778 38.487 -0.050 0.000 0.950 239 N HN 0.792 nan 8.380 nan 0.000 0.541 240 D N -1.490 118.847 120.400 -0.104 0.000 3.079 240 D HA -0.200 4.440 4.640 0.000 0.000 0.214 240 D C 0.082 176.320 176.300 -0.102 0.000 1.145 240 D CA 1.557 55.486 54.000 -0.119 0.000 0.958 240 D CB -0.907 39.816 40.800 -0.127 0.000 1.117 240 D HN 0.777 nan 8.370 nan 0.000 0.416 241 E N -0.316 119.831 120.200 -0.088 0.000 2.187 241 E HA 0.568 4.918 4.350 0.000 0.000 0.268 241 E C 0.303 176.851 176.600 -0.087 0.000 0.896 241 E CA -0.621 55.736 56.400 -0.073 0.000 0.766 241 E CB 1.286 30.955 29.700 -0.051 0.000 1.142 241 E HN 0.127 nan 8.360 nan 0.000 0.408 242 G N 2.716 111.457 108.800 -0.099 0.000 2.420 242 G HA2 0.370 4.330 3.960 0.000 0.000 0.284 242 G HA3 0.370 4.330 3.960 0.000 0.000 0.284 242 G C -0.816 173.981 174.900 -0.171 0.000 1.177 242 G CA -0.107 44.905 45.100 -0.147 0.000 0.841 242 G HN 0.515 nan 8.290 nan 0.000 0.527 243 E N 0.711 120.767 120.200 -0.240 0.000 2.354 243 E HA 0.139 4.489 4.350 0.000 0.000 0.283 243 E C -1.310 175.119 176.600 -0.285 0.000 0.938 243 E CA -0.799 55.478 56.400 -0.206 0.000 0.777 243 E CB 1.511 31.164 29.700 -0.078 0.000 1.222 243 E HN 0.502 nan 8.360 nan 0.000 0.423 244 W N 2.507 123.767 121.300 -0.067 0.000 2.181 244 W HA 0.005 4.665 4.660 -0.000 0.000 0.335 244 W C 1.948 178.344 176.519 -0.205 0.000 1.310 244 W CA 0.421 57.687 57.345 -0.132 0.000 1.226 244 W CB 0.877 30.278 29.460 -0.097 0.000 1.155 244 W HN 0.640 nan 8.180 nan 0.000 0.565 245 S N 1.659 117.272 115.700 -0.146 0.000 2.402 245 S HA 0.053 4.523 4.470 0.000 0.000 0.233 245 S C 0.838 175.366 174.600 -0.119 0.000 1.030 245 S CA 0.911 58.895 58.200 -0.359 0.000 1.003 245 S CB -0.424 62.184 63.200 -0.987 0.000 0.813 245 S HN 0.785 nan 8.310 nan 0.000 0.477 246 G N 0.526 109.312 108.800 -0.023 0.000 2.430 246 G HA2 0.512 4.472 3.960 0.000 0.000 0.300 246 G HA3 0.512 4.472 3.960 0.000 0.000 0.300 246 G C -3.408 171.489 174.900 -0.005 0.000 1.330 246 G CA -0.803 44.293 45.100 -0.006 0.000 0.813 246 G HN 0.151 nan 8.290 nan 0.000 0.487 247 P HA 0.328 nan 4.420 nan 0.000 0.272 247 P C -2.508 174.706 177.300 -0.142 0.000 1.223 247 P CA -0.775 62.278 63.100 -0.078 0.000 0.784 247 P CB 0.567 32.223 31.700 -0.073 0.000 0.923 248 P HA 0.275 nan 4.420 nan 0.000 0.276 248 P C -2.293 174.753 177.300 -0.423 0.000 1.244 248 P CA -1.583 61.217 63.100 -0.500 0.000 0.801 248 P CB -0.753 30.495 31.700 -0.753 0.000 1.006 249 P HA 0.131 nan 4.420 nan 0.000 0.274 249 P C -0.509 176.624 177.300 -0.279 0.000 1.260 249 P CA 0.001 62.924 63.100 -0.295 0.000 0.793 249 P CB 0.650 32.199 31.700 -0.252 0.000 1.048 250 E N -0.859 119.236 120.200 -0.175 0.000 2.207 250 E HA 0.463 4.813 4.350 0.000 0.000 0.270 250 E C -1.477 175.066 176.600 -0.094 0.000 0.927 250 E CA -0.886 55.434 56.400 -0.134 0.000 0.799 250 E CB 1.046 30.693 29.700 -0.088 0.000 1.172 250 E HN 0.277 nan 8.360 nan 0.000 0.404 251 c N 3.721 122.274 118.600 -0.079 0.000 2.301 251 c HA 0.470 5.041 4.570 0.000 0.000 0.313 251 c C -0.112 174.048 174.090 0.117 0.000 1.121 251 c CA -0.667 55.657 56.329 -0.009 0.000 1.507 251 c CB -0.718 41.724 42.510 -0.112 0.000 1.975 251 c HN 0.698 nan 8.230 nan 0.000 0.425 252 R N 1.821 122.423 120.500 0.170 0.000 2.474 252 R HA 0.673 5.013 4.340 0.000 0.000 0.295 252 R C 0.389 176.823 176.300 0.223 0.000 0.980 252 R CA -0.034 56.183 56.100 0.195 0.000 0.934 252 R CB 1.172 31.516 30.300 0.073 0.000 1.101 252 R HN 0.797 nan 8.270 nan 0.000 0.469 253 G N 1.109 110.007 108.800 0.163 0.000 2.795 253 G HA2 0.521 4.481 3.960 0.000 0.000 0.267 253 G HA3 0.521 4.481 3.960 0.000 0.000 0.267 253 G C -0.684 174.171 174.900 -0.074 0.000 1.362 253 G CA -0.355 44.662 45.100 -0.139 0.000 1.048 253 G HN 0.962 nan 8.290 nan 0.000 0.547 254 C N 0.000 119.232 119.300 -0.113 0.000 2.653 254 C HA 0.000 4.460 4.460 0.000 0.000 0.325 254 C CA 0.000 58.892 59.018 -0.209 0.000 1.963 254 C CB 0.000 27.585 27.740 -0.259 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568