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 3aki_1_A DATA FIRST_RESID 8 DATA SEQUENCE VTFTNPLAEK RADPHIFKHT DGYYYFTATV PEYDRIVLRR ATTLQGLATA DATA SEQUENCE PETTIWTKHA SGVMGAHIWA PEIHFIDGKW YVYFAAGSTS DVWAIRMYVL DATA SEQUENCE ESGAANPLTG SWTEKGQIAT PVSSFSLDAT TFVVNGVRHL AWAQRNPAED DATA SEQUENCE NNTSLFIAKM ANPWTISGTP TEISQPTLSW ETVGYKVNEG PAVIQHGGKV DATA SEQUENCE FLTYSASATD ANYCLGMLSA SASADLLNAA SWTKSSQPVF KTSEATGQYG DATA SEQUENCE PGHNSFTVSE DGKSDILVYH DRNYKDISGD PLNDPNRRTR LQKVYWNADG DATA SEQUENCE TPNFGIPVAD GVTPVRFSSY NYPDRYIRHW DFRARIEANV TNLADSQFRV DATA SEQUENCE VTGLAGSGTI SLESANYPGY YLRHKNYEVW VEKNDGSSAF KNDASFSRRA DATA SEQUENCE GLADSADGIA FESYNYPGRY LRHYENLLRI QPVSTALDRQ DATFYAEK 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.776 176.094 -0.531 0.000 1.182 8 V CA 0.000 62.131 62.300 -0.282 0.000 1.235 8 V CB 0.000 31.741 31.823 -0.137 0.000 1.184 9 T N -0.293 114.008 114.554 -0.421 0.000 2.899 9 T HA 0.735 5.116 4.350 0.053 0.000 0.284 9 T C -0.733 173.610 174.700 -0.596 0.000 1.004 9 T CA -0.127 61.704 62.100 -0.448 0.000 1.043 9 T CB 1.499 70.282 68.868 -0.142 0.000 1.013 9 T HN 0.040 nan 8.240 nan 0.000 0.518 10 F N -0.320 119.630 119.950 0.000 0.000 2.556 10 F HA 0.555 5.118 4.527 0.060 0.000 0.327 10 F C 0.702 176.498 175.800 -0.008 0.000 1.059 10 F CA -1.097 56.890 58.000 -0.022 0.000 0.953 10 F CB 2.003 40.976 39.000 -0.045 0.000 1.227 10 F HN 0.499 nan 8.300 nan 0.000 0.478 11 T N 2.234 116.897 114.554 0.182 0.000 2.770 11 T HA 0.306 4.687 4.350 0.053 0.000 0.297 11 T C -0.447 174.296 174.700 0.072 0.000 0.997 11 T CA -0.744 61.418 62.100 0.104 0.000 0.949 11 T CB 0.066 68.975 68.868 0.067 0.000 0.941 11 T HN 0.325 nan 8.240 nan 0.000 0.457 12 N N 4.630 123.366 118.700 0.061 0.000 2.509 12 N HA 0.428 5.200 4.740 0.053 0.000 0.287 12 N C -2.442 173.077 175.510 0.015 0.000 1.121 12 N CA -1.618 51.439 53.050 0.012 0.000 0.977 12 N CB 1.508 39.999 38.487 0.007 0.000 1.167 12 N HN 0.322 nan 8.380 nan 0.000 0.476 13 P HA 0.117 nan 4.420 nan 0.000 0.279 13 P C 0.792 178.062 177.300 -0.051 0.000 1.252 13 P CA -0.518 62.557 63.100 -0.042 0.000 0.811 13 P CB 1.320 33.005 31.700 -0.025 0.000 1.035 14 L N 1.390 122.548 121.223 -0.108 0.000 2.095 14 L HA 0.256 4.628 4.340 0.053 0.000 0.204 14 L C 0.623 177.459 176.870 -0.056 0.000 1.080 14 L CA 1.627 56.391 54.840 -0.127 0.000 0.759 14 L CB -0.727 41.167 42.059 -0.275 0.000 0.914 14 L HN 0.546 nan 8.230 nan 0.000 0.439 15 A N -0.365 122.447 122.820 -0.013 0.000 2.456 15 A HA 0.515 4.866 4.320 0.053 0.000 0.288 15 A C -0.855 176.769 177.584 0.067 0.000 1.042 15 A CA -0.813 51.271 52.037 0.079 0.000 0.738 15 A CB 0.664 19.809 19.000 0.242 0.000 1.266 15 A HN 0.119 nan 8.150 nan 0.000 0.407 16 E N 1.678 121.909 120.200 0.051 0.000 2.398 16 E HA 0.167 4.548 4.350 0.053 0.000 0.263 16 E C -0.332 176.290 176.600 0.036 0.000 1.046 16 E CA -0.036 56.386 56.400 0.038 0.000 0.908 16 E CB 0.392 30.111 29.700 0.032 0.000 0.963 16 E HN 0.623 nan 8.360 nan 0.000 0.431 17 K N 1.042 121.453 120.400 0.019 0.000 3.077 17 K HA -0.201 4.151 4.320 0.053 0.000 0.264 17 K C -0.383 176.215 176.600 -0.002 0.000 1.008 17 K CA 0.660 56.944 56.287 -0.004 0.000 0.740 17 K CB -0.617 31.876 32.500 -0.012 0.000 1.273 17 K HN 0.295 nan 8.250 nan 0.000 0.477 18 R N -0.194 120.322 120.500 0.027 0.000 2.502 18 R HA 0.551 4.922 4.340 0.053 0.000 0.298 18 R C -0.425 175.917 176.300 0.070 0.000 1.018 18 R CA -0.315 55.818 56.100 0.054 0.000 0.899 18 R CB 1.863 32.245 30.300 0.137 0.000 1.181 18 R HN 0.244 nan 8.270 nan 0.000 0.444 19 A N 1.376 124.214 122.820 0.029 0.000 2.313 19 A HA 0.577 4.929 4.320 0.053 0.000 0.323 19 A C -0.538 177.141 177.584 0.158 0.000 1.133 19 A CA -0.446 51.611 52.037 0.033 0.000 0.847 19 A CB 0.529 19.398 19.000 -0.217 0.000 1.308 19 A HN 0.777 nan 8.150 nan 0.000 0.475 20 D N -0.529 120.089 120.400 0.364 0.000 2.697 20 D HA -0.106 4.566 4.640 0.053 0.000 0.238 20 D C -2.357 174.097 176.300 0.256 0.000 1.152 20 D CA 1.013 55.063 54.000 0.082 0.000 0.666 20 D CB -1.725 38.807 40.800 -0.446 0.000 1.037 20 D HN 0.413 nan 8.370 nan 0.000 0.423 21 P HA 0.183 nan 4.420 nan 0.000 0.275 21 P C -0.452 177.116 177.300 0.445 0.000 1.227 21 P CA 0.260 63.624 63.100 0.440 0.000 0.781 21 P CB 0.858 32.809 31.700 0.419 0.000 0.906 22 H N 2.331 121.638 119.070 0.396 0.000 2.744 22 H HA 0.576 5.164 4.556 0.053 0.000 0.339 22 H C -0.994 174.598 175.328 0.439 0.000 1.004 22 H CA -0.588 55.664 56.048 0.341 0.000 1.257 22 H CB 0.502 30.439 29.762 0.292 0.000 1.552 22 H HN 0.213 nan 8.280 nan 0.000 0.522 23 I N 5.663 126.164 120.570 -0.115 0.000 2.406 23 I HA 0.245 4.446 4.170 0.053 0.000 0.290 23 I C -1.124 175.008 176.117 0.026 0.000 0.999 23 I CA -0.888 60.464 61.300 0.088 0.000 1.124 23 I CB 1.431 39.474 38.000 0.073 0.000 1.289 23 I HN 0.471 nan 8.210 nan 0.000 0.441 24 F N 6.976 127.018 119.950 0.153 0.000 2.493 24 F HA 0.425 4.984 4.527 0.054 0.000 0.329 24 F C -0.274 175.748 175.800 0.370 0.000 1.126 24 F CA -0.694 57.450 58.000 0.240 0.000 0.937 24 F CB 1.270 40.470 39.000 0.334 0.000 1.146 24 F HN 0.299 nan 8.300 nan 0.000 0.442 25 K N 5.416 125.602 120.400 -0.357 0.000 2.253 25 K HA 0.212 4.563 4.320 0.053 0.000 0.277 25 K C -1.115 175.188 176.600 -0.494 0.000 1.053 25 K CA -0.434 55.605 56.287 -0.414 0.000 0.892 25 K CB 0.367 32.561 32.500 -0.511 0.000 1.102 25 K HN 0.797 nan 8.250 nan 0.000 0.469 26 H N 1.392 120.395 119.070 -0.113 0.000 2.517 26 H HA 0.157 4.745 4.556 0.052 0.000 0.346 26 H C 0.812 176.141 175.328 0.002 0.000 1.222 26 H CA -0.127 55.980 56.048 0.098 0.000 1.314 26 H CB 1.609 31.739 29.762 0.614 0.000 1.609 26 H HN 0.673 nan 8.280 nan 0.000 0.571 27 T N -1.669 112.574 114.554 -0.519 0.000 3.118 27 T HA -0.094 4.287 4.350 0.053 0.000 0.260 27 T C 0.711 175.209 174.700 -0.336 0.000 1.139 27 T CA 0.554 62.420 62.100 -0.390 0.000 1.085 27 T CB -0.254 68.407 68.868 -0.346 0.000 0.934 27 T HN 0.646 nan 8.240 nan 0.000 0.518 28 D N 1.338 121.522 120.400 -0.360 0.000 2.323 28 D HA 0.179 4.851 4.640 0.053 0.000 0.239 28 D C 1.535 177.917 176.300 0.136 0.000 1.129 28 D CA 0.228 54.228 54.000 0.001 0.000 0.865 28 D CB -1.039 39.902 40.800 0.234 0.000 0.913 28 D HN 0.504 nan 8.370 nan 0.000 0.517 29 G N -0.421 108.376 108.800 -0.005 0.000 2.179 29 G HA2 -0.317 3.675 3.960 0.053 0.000 0.257 29 G HA3 -0.317 3.675 3.960 0.053 0.000 0.257 29 G C -0.409 174.364 174.900 -0.212 0.000 1.010 29 G CA 0.445 45.478 45.100 -0.111 0.000 0.736 29 G HN 0.456 nan 8.290 nan 0.000 0.513 30 Y N -1.391 118.896 120.300 -0.022 0.000 2.509 30 Y HA 0.666 5.248 4.550 0.054 0.000 0.341 30 Y C 0.315 176.113 175.900 -0.169 0.000 1.038 30 Y CA -1.243 56.800 58.100 -0.095 0.000 1.089 30 Y CB 1.291 39.621 38.460 -0.217 0.000 1.241 30 Y HN 0.122 nan 8.280 nan 0.000 0.468 31 Y N 1.198 121.523 120.300 0.042 0.000 2.323 31 Y HA 0.385 4.967 4.550 0.053 0.000 0.331 31 Y C -1.014 174.853 175.900 -0.054 0.000 1.092 31 Y CA -0.705 57.443 58.100 0.081 0.000 1.150 31 Y CB 0.728 39.223 38.460 0.057 0.000 1.200 31 Y HN 0.410 nan 8.280 nan 0.000 0.472 32 Y N 3.181 123.762 120.300 0.467 0.000 2.364 32 Y HA 0.400 4.982 4.550 0.053 0.000 0.340 32 Y C -0.905 175.247 175.900 0.419 0.000 0.975 32 Y CA -1.114 57.212 58.100 0.377 0.000 1.089 32 Y CB 1.273 39.912 38.460 0.298 0.000 1.192 32 Y HN 0.468 nan 8.280 nan 0.000 0.454 33 F N 3.212 123.324 119.950 0.270 0.000 2.460 33 F HA 0.621 5.181 4.527 0.055 0.000 0.341 33 F C -0.535 175.363 175.800 0.163 0.000 1.130 33 F CA -0.790 57.322 58.000 0.186 0.000 0.962 33 F CB 1.315 40.380 39.000 0.108 0.000 1.171 33 F HN 0.419 nan 8.300 nan 0.000 0.436 34 T N 4.225 118.753 114.554 -0.044 0.000 2.930 34 T HA 0.956 5.338 4.350 0.053 0.000 0.290 34 T C -1.322 173.192 174.700 -0.311 0.000 1.052 34 T CA -0.103 61.841 62.100 -0.260 0.000 1.017 34 T CB 1.396 70.245 68.868 -0.031 0.000 1.137 34 T HN 1.149 nan 8.240 nan 0.000 0.511 35 A N 1.199 123.865 122.820 -0.258 0.000 2.566 35 A HA 0.641 4.993 4.320 0.053 0.000 0.290 35 A C -0.550 177.012 177.584 -0.037 0.000 1.071 35 A CA -0.794 51.174 52.037 -0.114 0.000 0.658 35 A CB 0.846 19.722 19.000 -0.207 0.000 1.285 35 A HN 0.717 nan 8.150 nan 0.000 0.427 36 T N 1.656 116.227 114.554 0.030 0.000 2.814 36 T HA 0.479 4.861 4.350 0.053 0.000 0.297 36 T C 0.522 175.257 174.700 0.058 0.000 0.956 36 T CA 0.288 62.442 62.100 0.090 0.000 1.123 36 T CB 0.283 69.213 68.868 0.104 0.000 0.902 36 T HN 1.546 nan 8.240 nan 0.000 0.528 37 V N 2.809 122.760 119.914 0.062 0.000 2.743 37 V HA 0.421 4.572 4.120 0.053 0.000 0.301 37 V C -1.986 174.033 176.094 -0.125 0.000 1.057 37 V CA -2.199 60.087 62.300 -0.023 0.000 1.006 37 V CB 1.092 32.891 31.823 -0.039 0.000 1.024 37 V HN 0.463 nan 8.190 nan 0.000 0.473 38 P HA -0.046 nan 4.420 nan 0.000 0.220 38 P C 1.050 177.936 177.300 -0.690 0.000 1.148 38 P CA 1.197 64.039 63.100 -0.430 0.000 0.803 38 P CB 0.198 31.757 31.700 -0.235 0.000 0.782 39 E N -2.488 117.495 120.200 -0.360 0.000 2.427 39 E HA -0.069 4.312 4.350 0.053 0.000 0.196 39 E C -0.208 176.346 176.600 -0.076 0.000 1.028 39 E CA 0.150 56.413 56.400 -0.229 0.000 0.864 39 E CB -0.761 28.879 29.700 -0.100 0.000 0.813 39 E HN 0.200 nan 8.360 nan 0.000 0.514 40 Y N 0.410 120.775 120.300 0.109 0.000 3.589 40 Y HA -0.244 4.337 4.550 0.052 0.000 0.218 40 Y C 0.590 176.542 175.900 0.086 0.000 1.234 40 Y CA 0.725 58.932 58.100 0.179 0.000 1.576 40 Y CB -2.494 36.162 38.460 0.328 0.000 1.487 40 Y HN 0.332 nan 8.280 nan 0.000 0.616 41 D N -0.715 119.770 120.400 0.142 0.000 2.500 41 D HA 0.177 4.849 4.640 0.053 0.000 0.218 41 D C 0.716 177.009 176.300 -0.012 0.000 1.140 41 D CA 0.370 54.393 54.000 0.039 0.000 0.830 41 D CB 0.521 41.314 40.800 -0.012 0.000 1.055 41 D HN 0.590 nan 8.370 nan 0.000 0.512 42 R N -0.625 119.891 120.500 0.027 0.000 2.747 42 R HA 0.607 4.979 4.340 0.053 0.000 0.272 42 R C -1.569 174.739 176.300 0.015 0.000 1.032 42 R CA -0.915 55.185 56.100 0.001 0.000 0.896 42 R CB 0.522 30.782 30.300 -0.067 0.000 1.253 42 R HN -0.130 nan 8.270 nan 0.000 0.461 43 I N 2.413 122.974 120.570 -0.015 0.000 2.382 43 I HA 0.308 4.509 4.170 0.053 0.000 0.286 43 I C 0.170 176.203 176.117 -0.139 0.000 1.002 43 I CA -1.139 60.084 61.300 -0.127 0.000 1.135 43 I CB 1.932 39.748 38.000 -0.307 0.000 1.288 43 I HN 0.488 nan 8.210 nan 0.000 0.448 44 V N 4.998 124.832 119.914 -0.133 0.000 2.834 44 V HA 0.737 4.888 4.120 0.053 0.000 0.313 44 V C -0.834 175.171 176.094 -0.150 0.000 1.060 44 V CA -0.670 61.553 62.300 -0.129 0.000 0.989 44 V CB 2.085 33.837 31.823 -0.118 0.000 1.041 44 V HN 0.579 nan 8.190 nan 0.000 0.459 45 L N 3.262 124.425 121.223 -0.101 0.000 2.445 45 L HA 0.853 5.225 4.340 0.053 0.000 0.262 45 L C -0.468 176.409 176.870 0.012 0.000 0.974 45 L CA -0.461 54.349 54.840 -0.050 0.000 0.822 45 L CB 2.053 44.096 42.059 -0.026 0.000 1.339 45 L HN 1.138 nan 8.230 nan 0.000 0.409 46 R N 2.804 123.351 120.500 0.078 0.000 2.799 46 R HA 0.947 5.319 4.340 0.053 0.000 0.270 46 R C -1.470 174.916 176.300 0.145 0.000 1.010 46 R CA -1.043 55.128 56.100 0.118 0.000 0.916 46 R CB 2.112 32.497 30.300 0.142 0.000 1.228 46 R HN 0.729 nan 8.270 nan 0.000 0.469 47 R N 0.805 121.342 120.500 0.062 0.000 2.774 47 R HA 0.894 5.266 4.340 0.053 0.000 0.272 47 R C -1.857 174.515 176.300 0.119 0.000 1.000 47 R CA -0.904 55.165 56.100 -0.052 0.000 0.906 47 R CB 2.381 32.403 30.300 -0.464 0.000 1.227 47 R HN 0.847 nan 8.270 nan 0.000 0.468 48 A N 0.124 123.087 122.820 0.238 0.000 2.590 48 A HA 0.334 4.685 4.320 0.053 0.000 0.294 48 A C 0.230 177.929 177.584 0.192 0.000 1.046 48 A CA -0.284 51.900 52.037 0.245 0.000 0.684 48 A CB 1.290 20.369 19.000 0.132 0.000 1.279 48 A HN 0.920 nan 8.150 nan 0.000 0.415 49 T N -1.481 113.056 114.554 -0.028 0.000 2.995 49 T HA 0.210 4.592 4.350 0.053 0.000 0.269 49 T C 0.885 175.664 174.700 0.132 0.000 1.091 49 T CA 1.795 63.804 62.100 -0.152 0.000 1.128 49 T CB -0.695 68.018 68.868 -0.258 0.000 0.891 49 T HN 1.839 nan 8.240 nan 0.000 0.492 50 T N -1.665 112.965 114.554 0.128 0.000 2.916 50 T HA 0.644 5.025 4.350 0.053 0.000 0.292 50 T C 0.972 175.578 174.700 -0.157 0.000 1.055 50 T CA -1.022 61.119 62.100 0.069 0.000 1.009 50 T CB 1.637 70.519 68.868 0.024 0.000 1.118 50 T HN -0.007 nan 8.240 nan 0.000 0.497 51 L N 0.327 121.300 121.223 -0.416 0.000 2.012 51 L HA -0.118 4.253 4.340 0.053 0.000 0.210 51 L C 3.017 179.784 176.870 -0.172 0.000 1.073 51 L CA 1.498 56.069 54.840 -0.447 0.000 0.748 51 L CB -0.507 41.334 42.059 -0.363 0.000 0.891 51 L HN 0.731 nan 8.230 nan 0.000 0.431 52 Q N 0.255 120.036 119.800 -0.032 0.000 2.124 52 Q HA -0.125 4.247 4.340 0.053 0.000 0.202 52 Q C 2.142 178.135 176.000 -0.012 0.000 0.977 52 Q CA 1.720 57.527 55.803 0.006 0.000 0.850 52 Q CB -0.648 28.114 28.738 0.039 0.000 0.901 52 Q HN 0.427 nan 8.270 nan 0.000 0.429 53 G N 0.436 109.231 108.800 -0.008 0.000 2.507 53 G HA2 -0.270 3.722 3.960 0.053 0.000 0.221 53 G HA3 -0.270 3.722 3.960 0.053 0.000 0.221 53 G C 1.257 176.171 174.900 0.024 0.000 1.119 53 G CA 1.062 46.172 45.100 0.017 0.000 0.751 53 G HN 0.416 nan 8.290 nan 0.000 0.574 54 L N 0.536 121.753 121.223 -0.010 0.000 2.131 54 L HA -0.079 4.292 4.340 0.053 0.000 0.210 54 L C 3.344 180.235 176.870 0.034 0.000 1.092 54 L CA 0.814 55.662 54.840 0.013 0.000 0.759 54 L CB -0.350 41.655 42.059 -0.090 0.000 0.903 54 L HN 0.309 nan 8.230 nan 0.000 0.435 55 A N -0.185 122.633 122.820 -0.003 0.000 2.024 55 A HA -0.195 4.156 4.320 0.053 0.000 0.220 55 A C 2.177 179.789 177.584 0.046 0.000 1.164 55 A CA 2.235 54.282 52.037 0.015 0.000 0.643 55 A CB -0.637 18.364 19.000 0.001 0.000 0.806 55 A HN 0.529 nan 8.150 nan 0.000 0.451 56 T N -4.169 110.414 114.554 0.049 0.000 3.040 56 T HA 0.605 4.987 4.350 0.053 0.000 0.266 56 T C 0.584 175.320 174.700 0.060 0.000 1.005 56 T CA 0.379 62.510 62.100 0.051 0.000 0.906 56 T CB -0.146 68.747 68.868 0.041 0.000 1.082 56 T HN 0.612 nan 8.240 nan 0.000 0.531 57 A N 3.838 126.704 122.820 0.076 0.000 2.477 57 A HA 0.575 4.926 4.320 0.053 0.000 0.246 57 A C -2.087 175.543 177.584 0.077 0.000 1.078 57 A CA -1.249 50.838 52.037 0.083 0.000 0.770 57 A CB -0.133 18.929 19.000 0.104 0.000 1.011 57 A HN 0.347 nan 8.150 nan 0.000 0.494 58 P HA 0.217 nan 4.420 nan 0.000 0.275 58 P C -0.645 176.679 177.300 0.040 0.000 1.227 58 P CA -0.169 62.958 63.100 0.045 0.000 0.781 58 P CB 0.799 32.520 31.700 0.035 0.000 0.906 59 E N 0.796 121.011 120.200 0.025 0.000 2.200 59 E HA 0.239 4.621 4.350 0.053 0.000 0.283 59 E C -0.256 176.342 176.600 -0.003 0.000 1.015 59 E CA -0.303 56.100 56.400 0.005 0.000 0.819 59 E CB 0.744 30.433 29.700 -0.017 0.000 1.081 59 E HN 0.364 nan 8.360 nan 0.000 0.397 60 T N 2.307 116.859 114.554 -0.003 0.000 2.845 60 T HA 0.182 4.564 4.350 0.053 0.000 0.288 60 T C -0.012 174.672 174.700 -0.027 0.000 0.980 60 T CA -0.527 61.570 62.100 -0.004 0.000 1.071 60 T CB 1.184 70.062 68.868 0.016 0.000 0.941 60 T HN 0.261 nan 8.240 nan 0.000 0.487 61 T N 3.429 117.964 114.554 -0.031 0.000 2.727 61 T HA 0.230 4.611 4.350 0.053 0.000 0.295 61 T C 1.688 176.364 174.700 -0.041 0.000 0.915 61 T CA -0.400 61.669 62.100 -0.052 0.000 1.066 61 T CB -0.162 68.670 68.868 -0.059 0.000 0.891 61 T HN 0.629 nan 8.240 nan 0.000 0.516 62 I N -0.127 120.397 120.570 -0.077 0.000 3.427 62 I HA 0.521 4.723 4.170 0.053 0.000 0.288 62 I C 0.123 176.208 176.117 -0.053 0.000 1.249 62 I CA -0.252 60.997 61.300 -0.085 0.000 1.421 62 I CB 0.393 38.229 38.000 -0.273 0.000 1.086 62 I HN 0.559 nan 8.210 nan 0.000 0.448 63 W N 1.107 122.227 121.300 -0.300 0.000 3.818 63 W HA 0.482 5.173 4.660 0.052 0.000 0.283 63 W C -1.702 174.662 176.519 -0.258 0.000 1.265 63 W CA -0.306 56.865 57.345 -0.291 0.000 1.226 63 W CB 1.310 30.496 29.460 -0.457 0.000 1.281 63 W HN -0.201 nan 8.180 nan 0.000 0.539 64 T N 4.012 118.047 114.554 -0.865 0.000 2.908 64 T HA 0.421 4.803 4.350 0.053 0.000 0.290 64 T C -0.191 173.624 174.700 -1.474 0.000 1.034 64 T CA -1.155 60.458 62.100 -0.812 0.000 1.010 64 T CB 1.694 70.291 68.868 -0.451 0.000 1.068 64 T HN 0.449 nan 8.240 nan 0.000 0.481 65 K N 1.133 121.007 120.400 -0.876 0.000 2.397 65 K HA 0.101 4.453 4.320 0.053 0.000 0.265 65 K C -0.490 175.843 176.600 -0.446 0.000 0.982 65 K CA -0.077 55.812 56.287 -0.664 0.000 0.931 65 K CB 0.233 32.595 32.500 -0.230 0.000 0.943 65 K HN 0.683 nan 8.250 nan 0.000 0.501 66 H N -0.287 118.594 119.070 -0.315 0.000 2.629 66 H HA 0.113 4.700 4.556 0.053 0.000 0.357 66 H C 1.033 176.267 175.328 -0.157 0.000 1.121 66 H CA -0.232 55.691 56.048 -0.208 0.000 1.406 66 H CB 1.586 31.287 29.762 -0.103 0.000 1.456 66 H HN 0.842 nan 8.280 nan 0.000 0.579 67 A N 2.816 125.626 122.820 -0.015 0.000 1.933 67 A HA -0.083 4.269 4.320 0.053 0.000 0.218 67 A C 0.608 178.177 177.584 -0.026 0.000 1.175 67 A CA 1.369 53.380 52.037 -0.044 0.000 0.628 67 A CB -0.059 18.903 19.000 -0.064 0.000 0.814 67 A HN 0.616 nan 8.150 nan 0.000 0.444 68 S N -3.392 112.303 115.700 -0.009 0.000 2.546 68 S HA 0.657 5.159 4.470 0.053 0.000 0.274 68 S C 0.236 174.851 174.600 0.025 0.000 1.121 68 S CA -0.102 58.094 58.200 -0.006 0.000 0.887 68 S CB 1.329 64.516 63.200 -0.023 0.000 1.094 68 S HN 2.075 nan 8.310 nan 0.000 0.474 69 G N 0.778 109.589 108.800 0.019 0.000 2.525 69 G HA2 -0.062 3.930 3.960 0.053 0.000 0.248 69 G HA3 -0.062 3.930 3.960 0.053 0.000 0.248 69 G C 0.044 174.966 174.900 0.037 0.000 1.238 69 G CA -0.045 45.075 45.100 0.033 0.000 0.926 69 G HN 2.210 nan 8.290 nan 0.000 0.574 70 V N -2.126 117.821 119.914 0.054 0.000 3.237 70 V HA 0.534 4.686 4.120 0.053 0.000 0.305 70 V C 1.776 177.807 176.094 -0.105 0.000 1.096 70 V CA 1.061 63.357 62.300 -0.005 0.000 1.130 70 V CB 0.661 32.516 31.823 0.053 0.000 1.048 70 V HN 1.866 nan 8.190 nan 0.000 0.484 71 M N 1.506 120.897 119.600 -0.348 0.000 2.461 71 M HA -0.159 4.352 4.480 0.053 0.000 0.203 71 M C 0.808 177.016 176.300 -0.153 0.000 0.428 71 M CA 1.143 56.231 55.300 -0.353 0.000 0.509 71 M CB -1.735 30.555 32.600 -0.515 0.000 1.851 71 M HN 1.139 nan 8.290 nan 0.000 0.834 72 G N -0.753 107.982 108.800 -0.109 0.000 3.695 72 G HA2 0.681 4.672 3.960 0.053 0.000 0.277 72 G HA3 0.681 4.672 3.960 0.053 0.000 0.277 72 G C -0.091 174.736 174.900 -0.122 0.000 1.001 72 G CA 0.597 45.648 45.100 -0.081 0.000 0.837 72 G HN 0.783 nan 8.290 nan 0.000 0.492 73 A N -0.740 121.979 122.820 -0.167 0.000 2.608 73 A HA 0.626 4.977 4.320 0.053 0.000 0.292 73 A C -0.137 177.242 177.584 -0.343 0.000 1.066 73 A CA -0.740 51.124 52.037 -0.288 0.000 0.676 73 A CB 0.090 18.848 19.000 -0.404 0.000 1.277 73 A HN 0.618 nan 8.150 nan 0.000 0.413 74 H N 0.162 119.017 119.070 -0.359 0.000 2.496 74 H HA -0.156 4.431 4.556 0.053 0.000 0.323 74 H C -0.116 174.744 175.328 -0.780 0.000 1.054 74 H CA 0.336 55.898 56.048 -0.811 0.000 1.095 74 H CB -1.063 27.750 29.762 -1.580 0.000 1.595 74 H HN 0.440 nan 8.280 nan 0.000 0.388 75 I N 1.404 121.934 120.570 -0.067 0.000 2.471 75 I HA -0.071 4.130 4.170 0.053 0.000 0.294 75 I C 0.372 176.681 176.117 0.321 0.000 1.123 75 I CA 0.411 61.790 61.300 0.132 0.000 1.336 75 I CB -0.768 37.352 38.000 0.200 0.000 1.430 75 I HN 0.352 nan 8.210 nan 0.000 0.533 76 W N 4.335 125.706 121.300 0.119 0.000 2.632 76 W HA 0.573 5.265 4.660 0.053 0.000 0.328 76 W C 0.575 177.146 176.519 0.088 0.000 1.044 76 W CA -1.713 55.654 57.345 0.036 0.000 1.225 76 W CB 1.323 30.736 29.460 -0.079 0.000 1.396 76 W HN 0.639 nan 8.180 nan 0.000 0.499 77 A N 3.462 126.432 122.820 0.250 0.000 2.416 77 A HA -0.157 4.195 4.320 0.053 0.000 0.293 77 A C -2.208 175.522 177.584 0.243 0.000 1.452 77 A CA -0.060 52.079 52.037 0.170 0.000 0.738 77 A CB -1.860 17.228 19.000 0.147 0.000 1.123 77 A HN 0.212 nan 8.150 nan 0.000 0.389 78 P HA 0.397 nan 4.420 nan 0.000 0.274 78 P C -0.133 177.276 177.300 0.182 0.000 1.231 78 P CA 0.280 63.489 63.100 0.181 0.000 0.790 78 P CB 0.835 32.555 31.700 0.034 0.000 0.951 79 E N 1.174 121.483 120.200 0.183 0.000 2.272 79 E HA 0.511 4.893 4.350 0.053 0.000 0.269 79 E C -0.844 175.904 176.600 0.246 0.000 0.877 79 E CA -0.901 55.501 56.400 0.003 0.000 0.755 79 E CB 2.594 32.208 29.700 -0.143 0.000 1.192 79 E HN 0.404 nan 8.360 nan 0.000 0.422 80 I N 2.944 123.690 120.570 0.293 0.000 2.404 80 I HA 0.336 4.538 4.170 0.053 0.000 0.293 80 I C -1.016 175.159 176.117 0.097 0.000 0.992 80 I CA -0.473 61.013 61.300 0.309 0.000 1.149 80 I CB 0.692 38.839 38.000 0.245 0.000 1.315 80 I HN 0.537 nan 8.210 nan 0.000 0.446 81 H N 6.344 125.518 119.070 0.172 0.000 2.851 81 H HA 0.298 4.886 4.556 0.053 0.000 0.372 81 H C -1.685 173.544 175.328 -0.164 0.000 1.158 81 H CA -0.515 55.419 56.048 -0.190 0.000 1.159 81 H CB 2.576 32.455 29.762 0.195 0.000 1.757 81 H HN 0.464 nan 8.280 nan 0.000 0.546 82 F N 3.243 122.811 119.950 -0.637 0.000 2.411 82 F HA 0.486 5.045 4.527 0.053 0.000 0.352 82 F C -0.874 174.899 175.800 -0.045 0.000 1.123 82 F CA -0.538 57.146 58.000 -0.526 0.000 1.044 82 F CB 0.294 38.774 39.000 -0.867 0.000 1.135 82 F HN 0.303 nan 8.300 nan 0.000 0.461 83 I N 5.553 125.908 120.570 -0.357 0.000 2.534 83 I HA 0.223 4.425 4.170 0.053 0.000 0.288 83 I C -1.024 174.939 176.117 -0.257 0.000 1.077 83 I CA -0.933 60.295 61.300 -0.119 0.000 1.051 83 I CB 1.812 39.846 38.000 0.056 0.000 1.234 83 I HN 0.450 nan 8.210 nan 0.000 0.425 84 D N 5.175 125.454 120.400 -0.202 0.000 2.689 84 D HA -0.184 4.488 4.640 0.053 0.000 0.237 84 D C 1.163 177.311 176.300 -0.254 0.000 1.148 84 D CA 1.838 55.752 54.000 -0.143 0.000 0.656 84 D CB -0.980 39.790 40.800 -0.049 0.000 1.050 84 D HN 1.169 nan 8.370 nan 0.000 0.426 85 G N -0.954 107.536 108.800 -0.517 0.000 2.189 85 G HA2 -0.383 3.609 3.960 0.053 0.000 0.267 85 G HA3 -0.383 3.609 3.960 0.053 0.000 0.267 85 G C 0.370 174.878 174.900 -0.654 0.000 0.975 85 G CA 0.990 45.820 45.100 -0.449 0.000 0.644 85 G HN 0.562 nan 8.290 nan 0.000 0.537 86 K N -1.365 118.494 120.400 -0.902 0.000 2.395 86 K HA 0.539 4.890 4.320 0.053 0.000 0.247 86 K C -0.830 175.286 176.600 -0.806 0.000 0.973 86 K CA -1.049 54.843 56.287 -0.657 0.000 0.828 86 K CB 1.468 33.718 32.500 -0.417 0.000 1.272 86 K HN 0.112 nan 8.250 nan 0.000 0.439 87 W N 1.132 122.165 121.300 -0.445 0.000 2.315 87 W HA 0.318 5.009 4.660 0.052 0.000 0.316 87 W C -0.519 175.723 176.519 -0.461 0.000 1.211 87 W CA -0.152 57.046 57.345 -0.246 0.000 1.201 87 W CB 0.559 29.950 29.460 -0.115 0.000 1.184 87 W HN 0.371 nan 8.180 nan 0.000 0.544 88 Y N 1.560 122.091 120.300 0.385 0.000 2.406 88 Y HA 0.525 5.107 4.550 0.052 0.000 0.340 88 Y C -0.351 175.669 175.900 0.200 0.000 0.975 88 Y CA -1.293 56.939 58.100 0.221 0.000 1.056 88 Y CB 1.527 40.017 38.460 0.051 0.000 1.210 88 Y HN -0.041 nan 8.280 nan 0.000 0.448 89 V N 4.427 124.426 119.914 0.141 0.000 2.384 89 V HA 0.327 4.478 4.120 0.053 0.000 0.287 89 V C -1.031 175.025 176.094 -0.062 0.000 1.020 89 V CA -1.116 61.202 62.300 0.030 0.000 0.850 89 V CB 0.530 32.196 31.823 -0.262 0.000 0.987 89 V HN 0.561 nan 8.190 nan 0.000 0.436 90 Y N 6.308 126.735 120.300 0.211 0.000 2.320 90 Y HA 0.721 5.302 4.550 0.052 0.000 0.334 90 Y C 0.037 176.077 175.900 0.234 0.000 1.055 90 Y CA -0.618 57.572 58.100 0.151 0.000 1.143 90 Y CB 1.184 39.692 38.460 0.080 0.000 1.193 90 Y HN 0.687 nan 8.280 nan 0.000 0.477 91 F N -0.146 119.840 119.950 0.060 0.000 2.789 91 F HA 0.967 5.525 4.527 0.052 0.000 0.319 91 F C -1.435 174.404 175.800 0.066 0.000 1.168 91 F CA -2.006 56.016 58.000 0.037 0.000 0.934 91 F CB 0.807 39.751 39.000 -0.094 0.000 1.375 91 F HN 0.467 nan 8.300 nan 0.000 0.480 92 A N 0.794 123.697 122.820 0.139 0.000 2.380 92 A HA 1.033 5.384 4.320 0.053 0.000 0.315 92 A C -1.177 176.439 177.584 0.053 0.000 1.101 92 A CA -0.387 51.656 52.037 0.009 0.000 0.771 92 A CB 1.220 20.256 19.000 0.059 0.000 1.287 92 A HN 2.163 nan 8.150 nan 0.000 0.436 93 A N 0.125 122.924 122.820 -0.036 0.000 2.594 93 A HA 0.768 5.120 4.320 0.053 0.000 0.296 93 A C -0.023 177.480 177.584 -0.134 0.000 1.061 93 A CA 0.055 52.019 52.037 -0.122 0.000 0.689 93 A CB 0.816 19.757 19.000 -0.098 0.000 1.280 93 A HN 2.049 nan 8.150 nan 0.000 0.406 94 G N -0.009 108.650 108.800 -0.235 0.000 2.568 94 G HA2 0.658 4.650 3.960 0.053 0.000 0.293 94 G HA3 0.658 4.650 3.960 0.053 0.000 0.293 94 G C 0.255 175.081 174.900 -0.124 0.000 1.347 94 G CA 0.310 45.315 45.100 -0.158 0.000 1.039 94 G HN 1.854 nan 8.290 nan 0.000 0.523 95 S N -2.275 113.380 115.700 -0.075 0.000 2.638 95 S HA 0.425 4.927 4.470 0.053 0.000 0.298 95 S C 1.593 176.152 174.600 -0.068 0.000 1.111 95 S CA 0.552 58.721 58.200 -0.052 0.000 1.027 95 S CB 1.431 64.631 63.200 0.000 0.000 1.064 95 S HN 1.030 nan 8.310 nan 0.000 0.525 96 T N 0.608 115.131 114.554 -0.052 0.000 2.699 96 T HA -0.184 4.198 4.350 0.053 0.000 0.268 96 T C 2.009 176.693 174.700 -0.026 0.000 1.036 96 T CA 1.992 64.062 62.100 -0.050 0.000 1.147 96 T CB -1.397 67.451 68.868 -0.033 0.000 0.862 96 T HN 0.868 nan 8.240 nan 0.000 0.446 97 S N 1.288 116.985 115.700 -0.005 0.000 2.338 97 S HA -0.031 4.471 4.470 0.053 0.000 0.218 97 S C 0.909 175.529 174.600 0.033 0.000 1.032 97 S CA 0.833 59.042 58.200 0.014 0.000 0.999 97 S CB -0.468 62.743 63.200 0.020 0.000 0.905 97 S HN 0.506 nan 8.310 nan 0.000 0.439 98 D N 1.643 122.067 120.400 0.040 0.000 2.460 98 D HA 0.356 5.027 4.640 0.053 0.000 0.232 98 D C 0.976 177.315 176.300 0.065 0.000 1.079 98 D CA -0.421 53.629 54.000 0.084 0.000 0.864 98 D CB 1.692 42.551 40.800 0.100 0.000 1.048 98 D HN 0.171 nan 8.370 nan 0.000 0.523 99 V N 1.330 121.283 119.914 0.063 0.000 3.217 99 V HA 0.083 4.235 4.120 0.053 0.000 0.264 99 V C 1.099 177.158 176.094 -0.059 0.000 1.135 99 V CA 0.498 62.734 62.300 -0.107 0.000 1.142 99 V CB -0.658 31.021 31.823 -0.240 0.000 0.754 99 V HN 0.438 nan 8.190 nan 0.000 0.484 100 W N 0.552 121.922 121.300 0.117 0.000 3.127 100 W HA 0.689 5.381 4.660 0.053 0.000 0.344 100 W C 1.482 178.142 176.519 0.234 0.000 1.151 100 W CA 0.133 57.599 57.345 0.202 0.000 1.765 100 W CB 0.285 29.831 29.460 0.143 0.000 1.085 100 W HN 0.196 nan 8.180 nan 0.000 0.596 101 A N 1.609 124.597 122.820 0.280 0.000 3.091 101 A HA 0.285 4.637 4.320 0.053 0.000 0.264 101 A C 0.009 177.656 177.584 0.105 0.000 1.673 101 A CA -0.076 52.084 52.037 0.206 0.000 1.362 101 A CB -1.009 18.072 19.000 0.134 0.000 1.137 101 A HN -0.016 nan 8.150 nan 0.000 0.617 102 I N 1.769 122.392 120.570 0.089 0.000 2.471 102 I HA 0.283 4.484 4.170 0.053 0.000 0.286 102 I C 0.493 176.504 176.117 -0.177 0.000 1.079 102 I CA 0.376 61.582 61.300 -0.157 0.000 1.398 102 I CB 0.048 37.775 38.000 -0.455 0.000 1.403 102 I HN 0.457 nan 8.210 nan 0.000 0.530 103 R N 5.567 125.994 120.500 -0.121 0.000 2.905 103 R HA 0.635 5.007 4.340 0.053 0.000 0.260 103 R C -0.743 175.325 176.300 -0.386 0.000 1.086 103 R CA -1.126 54.817 56.100 -0.262 0.000 0.978 103 R CB 1.509 31.619 30.300 -0.317 0.000 1.215 103 R HN 0.477 nan 8.270 nan 0.000 0.480 104 M N 1.391 120.634 119.600 -0.594 0.000 2.209 104 M HA 0.435 4.947 4.480 0.053 0.000 0.355 104 M C -1.059 174.690 176.300 -0.918 0.000 1.171 104 M CA -0.150 54.812 55.300 -0.562 0.000 1.069 104 M CB 0.889 33.237 32.600 -0.420 0.000 1.622 104 M HN 0.355 nan 8.290 nan 0.000 0.459 105 Y N 0.742 120.625 120.300 -0.695 0.000 2.602 105 Y HA 0.771 5.352 4.550 0.052 0.000 0.342 105 Y C -0.454 175.052 175.900 -0.655 0.000 1.029 105 Y CA -1.048 56.588 58.100 -0.774 0.000 1.080 105 Y CB 1.874 39.626 38.460 -1.181 0.000 1.284 105 Y HN 0.313 nan 8.280 nan 0.000 0.485 106 V N 3.079 122.865 119.914 -0.213 0.000 2.709 106 V HA 0.485 4.636 4.120 0.053 0.000 0.308 106 V C -0.723 175.354 176.094 -0.030 0.000 1.062 106 V CA -0.955 61.245 62.300 -0.166 0.000 0.901 106 V CB 1.919 33.629 31.823 -0.188 0.000 1.003 106 V HN 0.538 nan 8.190 nan 0.000 0.425 107 L N 3.095 124.321 121.223 0.005 0.000 2.330 107 L HA 0.744 5.115 4.340 0.053 0.000 0.271 107 L C -0.215 176.776 176.870 0.201 0.000 1.013 107 L CA -0.451 54.429 54.840 0.066 0.000 0.816 107 L CB 2.012 44.025 42.059 -0.077 0.000 1.287 107 L HN 0.712 nan 8.230 nan 0.000 0.435 108 E N 1.154 121.467 120.200 0.189 0.000 2.272 108 E HA 0.496 4.878 4.350 0.053 0.000 0.269 108 E C -1.746 174.737 176.600 -0.195 0.000 0.877 108 E CA -0.343 55.987 56.400 -0.117 0.000 0.755 108 E CB 2.367 31.919 29.700 -0.245 0.000 1.192 108 E HN 0.486 nan 8.360 nan 0.000 0.422 109 S N 1.917 117.295 115.700 -0.536 0.000 2.547 109 S HA 0.565 5.067 4.470 0.053 0.000 0.281 109 S C 0.291 174.656 174.600 -0.391 0.000 1.118 109 S CA -0.029 57.739 58.200 -0.719 0.000 0.947 109 S CB 1.458 63.666 63.200 -1.653 0.000 1.053 109 S HN 0.632 nan 8.310 nan 0.000 0.482 110 G N 1.991 110.630 108.800 -0.269 0.000 3.042 110 G HA2 0.444 4.435 3.960 0.053 0.000 0.212 110 G HA3 0.444 4.435 3.960 0.053 0.000 0.212 110 G C 0.575 175.457 174.900 -0.031 0.000 1.166 110 G CA 0.328 45.349 45.100 -0.131 0.000 0.767 110 G HN 1.062 nan 8.290 nan 0.000 0.546 111 A N 0.137 122.917 122.820 -0.066 0.000 2.483 111 A HA 0.609 4.961 4.320 0.053 0.000 0.238 111 A C 1.833 179.535 177.584 0.197 0.000 1.070 111 A CA 0.513 52.551 52.037 0.002 0.000 0.770 111 A CB 0.554 19.482 19.000 -0.120 0.000 1.008 111 A HN 0.701 nan 8.150 nan 0.000 0.497 112 A N 1.965 124.890 122.820 0.176 0.000 1.877 112 A HA -0.088 4.263 4.320 0.053 0.000 0.216 112 A C 1.257 179.043 177.584 0.337 0.000 1.186 112 A CA 1.756 53.952 52.037 0.266 0.000 0.620 112 A CB -0.392 18.710 19.000 0.169 0.000 0.822 112 A HN 0.810 nan 8.150 nan 0.000 0.443 113 N N -0.151 118.637 118.700 0.147 0.000 2.457 113 N HA 0.268 5.039 4.740 0.053 0.000 0.250 113 N C -2.191 173.230 175.510 -0.149 0.000 0.982 113 N CA -2.390 50.684 53.050 0.039 0.000 0.941 113 N CB 1.666 40.169 38.487 0.027 0.000 1.120 113 N HN 0.028 nan 8.380 nan 0.000 0.505 114 P HA -0.050 nan 4.420 nan 0.000 0.229 114 P C 1.276 178.533 177.300 -0.071 0.000 1.160 114 P CA 0.443 63.211 63.100 -0.553 0.000 0.777 114 P CB 0.664 31.613 31.700 -1.252 0.000 0.814 115 L N 0.220 121.416 121.223 -0.044 0.000 2.156 115 L HA -0.047 4.324 4.340 0.053 0.000 0.208 115 L C 2.322 179.229 176.870 0.062 0.000 1.095 115 L CA 2.144 57.015 54.840 0.050 0.000 0.770 115 L CB -1.277 40.809 42.059 0.045 0.000 0.914 115 L HN 0.100 nan 8.230 nan 0.000 0.439 116 T N -4.567 109.998 114.554 0.017 0.000 2.990 116 T HA 0.279 4.660 4.350 0.053 0.000 0.250 116 T C 1.113 175.805 174.700 -0.013 0.000 1.041 116 T CA 0.219 62.327 62.100 0.014 0.000 1.010 116 T CB -0.330 68.539 68.868 0.002 0.000 1.003 116 T HN 0.174 nan 8.240 nan 0.000 0.499 117 G N 2.080 110.829 108.800 -0.084 0.000 2.716 117 G HA2 0.425 4.417 3.960 0.053 0.000 0.251 117 G HA3 0.425 4.417 3.960 0.053 0.000 0.251 117 G C -0.075 174.695 174.900 -0.217 0.000 1.224 117 G CA -0.159 44.815 45.100 -0.209 0.000 0.891 117 G HN 0.619 nan 8.290 nan 0.000 0.561 118 S N -1.377 114.160 115.700 -0.272 0.000 2.593 118 S HA 0.619 5.120 4.470 0.053 0.000 0.297 118 S C -1.339 173.072 174.600 -0.316 0.000 1.112 118 S CA -0.852 57.263 58.200 -0.142 0.000 1.043 118 S CB 1.515 64.686 63.200 -0.049 0.000 1.054 118 S HN 0.561 nan 8.310 nan 0.000 0.516 119 W N 0.636 121.938 121.300 0.003 0.000 2.573 119 W HA 0.510 5.202 4.660 0.052 0.000 0.326 119 W C -0.234 176.289 176.519 0.007 0.000 1.049 119 W CA -0.502 56.839 57.345 -0.006 0.000 1.220 119 W CB 1.926 31.394 29.460 0.012 0.000 1.373 119 W HN 0.537 nan 8.180 nan 0.000 0.507 120 T N 2.913 117.558 114.554 0.152 0.000 2.767 120 T HA 0.220 4.602 4.350 0.053 0.000 0.284 120 T C -0.345 174.395 174.700 0.067 0.000 0.973 120 T CA -0.719 61.421 62.100 0.066 0.000 0.996 120 T CB 0.544 69.383 68.868 -0.049 0.000 0.927 120 T HN 0.272 nan 8.240 nan 0.000 0.456 121 E N 2.742 122.993 120.200 0.085 0.000 2.257 121 E HA 0.099 4.481 4.350 0.053 0.000 0.278 121 E C 0.605 177.168 176.600 -0.062 0.000 1.049 121 E CA -0.434 55.998 56.400 0.054 0.000 0.876 121 E CB 0.644 30.439 29.700 0.158 0.000 1.035 121 E HN 0.284 nan 8.360 nan 0.000 0.419 122 K N 2.176 122.486 120.400 -0.150 0.000 2.404 122 K HA 0.136 4.487 4.320 0.053 0.000 0.194 122 K C 0.795 177.266 176.600 -0.216 0.000 1.023 122 K CA 0.429 56.489 56.287 -0.378 0.000 1.094 122 K CB 0.498 32.578 32.500 -0.699 0.000 0.841 122 K HN 0.792 nan 8.250 nan 0.000 0.523 123 G N 1.426 110.203 108.800 -0.039 0.000 2.627 123 G HA2 -0.256 3.735 3.960 0.053 0.000 0.214 123 G HA3 -0.256 3.735 3.960 0.053 0.000 0.214 123 G C -1.002 173.907 174.900 0.015 0.000 1.331 123 G CA -0.620 44.515 45.100 0.059 0.000 0.891 123 G HN 0.234 nan 8.290 nan 0.000 0.539 124 Q N -0.468 119.275 119.800 -0.095 0.000 2.327 124 Q HA 0.472 4.843 4.340 0.053 0.000 0.254 124 Q C 0.529 176.340 176.000 -0.315 0.000 0.952 124 Q CA -0.508 55.000 55.803 -0.490 0.000 0.884 124 Q CB 0.370 28.815 28.738 -0.489 0.000 1.224 124 Q HN 0.470 nan 8.270 nan 0.000 0.422 125 I N 3.677 124.004 120.570 -0.404 0.000 2.406 125 I HA 0.108 4.309 4.170 0.053 0.000 0.293 125 I C 0.338 176.243 176.117 -0.354 0.000 1.101 125 I CA -0.352 60.758 61.300 -0.317 0.000 1.334 125 I CB 0.490 38.266 38.000 -0.374 0.000 1.421 125 I HN 0.601 nan 8.210 nan 0.000 0.513 126 A N 5.717 128.387 122.820 -0.249 0.000 2.440 126 A HA 0.524 4.875 4.320 0.053 0.000 0.251 126 A C 0.452 177.888 177.584 -0.246 0.000 1.089 126 A CA -0.115 51.793 52.037 -0.215 0.000 0.779 126 A CB 0.200 19.120 19.000 -0.133 0.000 1.022 126 A HN 0.763 nan 8.150 nan 0.000 0.492 127 T N -0.019 114.407 114.554 -0.214 0.000 2.906 127 T HA 0.638 5.019 4.350 0.053 0.000 0.295 127 T C -2.111 172.532 174.700 -0.095 0.000 1.075 127 T CA -1.374 60.625 62.100 -0.168 0.000 1.005 127 T CB 1.321 70.076 68.868 -0.189 0.000 1.136 127 T HN 0.273 nan 8.240 nan 0.000 0.498 128 P HA 0.074 nan 4.420 nan 0.000 0.218 128 P C 0.005 177.286 177.300 -0.033 0.000 1.148 128 P CA 0.438 63.519 63.100 -0.032 0.000 0.822 128 P CB 0.017 31.713 31.700 -0.006 0.000 0.784 129 V N -0.164 119.721 119.914 -0.048 0.000 2.427 129 V HA 0.258 4.410 4.120 0.053 0.000 0.286 129 V C 0.453 176.524 176.094 -0.038 0.000 1.034 129 V CA -0.597 61.681 62.300 -0.036 0.000 0.893 129 V CB 1.492 33.290 31.823 -0.042 0.000 0.982 129 V HN -0.055 nan 8.190 nan 0.000 0.452 130 S N 4.298 119.990 115.700 -0.015 0.000 2.642 130 S HA 0.561 5.063 4.470 0.053 0.000 0.309 130 S C -0.047 174.571 174.600 0.028 0.000 1.125 130 S CA -0.067 58.129 58.200 -0.007 0.000 1.055 130 S CB -0.326 62.873 63.200 -0.001 0.000 1.157 130 S HN 1.112 nan 8.310 nan 0.000 0.513 131 S N 4.036 119.760 115.700 0.040 0.000 2.588 131 S HA 0.541 5.042 4.470 0.053 0.000 0.269 131 S C -0.688 174.009 174.600 0.162 0.000 1.157 131 S CA -0.927 57.341 58.200 0.114 0.000 0.824 131 S CB 0.214 63.483 63.200 0.115 0.000 1.126 131 S HN 0.523 nan 8.310 nan 0.000 0.464 132 F N 2.689 122.689 119.950 0.084 0.000 2.473 132 F HA 0.318 4.876 4.527 0.052 0.000 0.405 132 F C 0.031 175.906 175.800 0.125 0.000 0.988 132 F CA 1.121 59.193 58.000 0.120 0.000 1.096 132 F CB -0.367 38.734 39.000 0.169 0.000 0.944 132 F HN 0.630 nan 8.300 nan 0.000 0.530 133 S N 6.828 122.368 115.700 -0.267 0.000 2.541 133 S HA 0.862 5.364 4.470 0.053 0.000 0.280 133 S C -0.743 173.712 174.600 -0.241 0.000 1.112 133 S CA -0.704 57.416 58.200 -0.134 0.000 0.925 133 S CB 1.883 65.026 63.200 -0.095 0.000 1.067 133 S HN 0.777 nan 8.310 nan 0.000 0.479 134 L N -1.223 119.975 121.223 -0.043 0.000 3.041 134 L HA 0.671 5.043 4.340 0.053 0.000 0.278 134 L C -1.679 175.293 176.870 0.169 0.000 1.051 134 L CA -1.142 53.706 54.840 0.013 0.000 0.957 134 L CB 0.970 43.031 42.059 0.004 0.000 1.538 134 L HN 0.500 nan 8.230 nan 0.000 0.393 135 D N -0.135 120.390 120.400 0.209 0.000 2.746 135 D HA -0.134 4.538 4.640 0.053 0.000 0.236 135 D C 0.300 176.733 176.300 0.223 0.000 1.129 135 D CA 1.411 55.566 54.000 0.257 0.000 0.691 135 D CB -1.024 39.931 40.800 0.257 0.000 1.077 135 D HN 1.045 nan 8.370 nan 0.000 0.432 136 A N 0.208 123.137 122.820 0.183 0.000 2.524 136 A HA 0.429 4.780 4.320 0.053 0.000 0.250 136 A C 0.835 178.434 177.584 0.024 0.000 1.078 136 A CA 0.869 52.978 52.037 0.121 0.000 0.761 136 A CB 0.679 19.698 19.000 0.031 0.000 1.012 136 A HN 0.170 nan 8.150 nan 0.000 0.500 137 T N 0.931 115.500 114.554 0.025 0.000 2.907 137 T HA 0.655 5.037 4.350 0.053 0.000 0.292 137 T C -0.317 174.328 174.700 -0.091 0.000 1.043 137 T CA -0.050 62.042 62.100 -0.012 0.000 1.003 137 T CB 1.534 70.515 68.868 0.189 0.000 1.084 137 T HN 0.913 nan 8.240 nan 0.000 0.483 138 T N 2.779 117.175 114.554 -0.264 0.000 2.908 138 T HA 0.841 5.222 4.350 0.053 0.000 0.290 138 T C -1.617 173.209 174.700 0.211 0.000 1.034 138 T CA -0.624 61.347 62.100 -0.215 0.000 1.010 138 T CB 0.508 69.028 68.868 -0.580 0.000 1.068 138 T HN 0.565 nan 8.240 nan 0.000 0.481 139 F N 0.937 120.933 119.950 0.077 0.000 2.719 139 F HA 0.749 5.308 4.527 0.053 0.000 0.309 139 F C -1.976 173.938 175.800 0.191 0.000 1.138 139 F CA -1.328 56.783 58.000 0.184 0.000 0.943 139 F CB 0.682 39.805 39.000 0.206 0.000 1.304 139 F HN 0.336 nan 8.300 nan 0.000 0.445 140 V N 2.292 122.397 119.914 0.318 0.000 2.448 140 V HA 0.735 4.886 4.120 0.053 0.000 0.295 140 V C -0.780 175.473 176.094 0.264 0.000 1.025 140 V CA -0.841 61.583 62.300 0.207 0.000 0.859 140 V CB 1.516 33.436 31.823 0.163 0.000 0.988 140 V HN 0.766 nan 8.190 nan 0.000 0.431 141 V N 4.511 124.566 119.914 0.235 0.000 2.487 141 V HA 0.471 4.622 4.120 0.053 0.000 0.298 141 V C 0.107 176.280 176.094 0.132 0.000 1.028 141 V CA -0.950 61.455 62.300 0.176 0.000 0.860 141 V CB 1.650 33.551 31.823 0.129 0.000 0.991 141 V HN 0.989 nan 8.190 nan 0.000 0.427 142 N N 3.869 122.618 118.700 0.081 0.000 2.686 142 N HA -0.222 4.550 4.740 0.053 0.000 0.261 142 N C 1.279 176.822 175.510 0.054 0.000 1.001 142 N CA 1.300 54.381 53.050 0.052 0.000 0.764 142 N CB -0.950 37.558 38.487 0.035 0.000 0.898 142 N HN 1.568 nan 8.380 nan 0.000 0.544 143 G N -2.377 106.459 108.800 0.060 0.000 2.186 143 G HA2 -0.347 3.644 3.960 0.053 0.000 0.266 143 G HA3 -0.347 3.644 3.960 0.053 0.000 0.266 143 G C 0.102 175.018 174.900 0.027 0.000 0.982 143 G CA 0.659 45.785 45.100 0.044 0.000 0.670 143 G HN 0.546 nan 8.290 nan 0.000 0.533 144 V N 0.863 120.807 119.914 0.049 0.000 2.357 144 V HA 0.461 4.613 4.120 0.053 0.000 0.284 144 V C 0.815 176.896 176.094 -0.022 0.000 1.018 144 V CA -0.870 61.423 62.300 -0.012 0.000 0.841 144 V CB 1.500 33.317 31.823 -0.009 0.000 0.991 144 V HN 0.449 nan 8.190 nan 0.000 0.437 145 R N 3.248 123.670 120.500 -0.129 0.000 2.389 145 R HA 0.384 4.756 4.340 0.053 0.000 0.295 145 R C -0.785 175.299 176.300 -0.360 0.000 1.075 145 R CA -0.175 55.826 56.100 -0.165 0.000 1.005 145 R CB 0.371 30.576 30.300 -0.159 0.000 0.987 145 R HN 0.795 nan 8.270 nan 0.000 0.452 146 H N 2.147 120.910 119.070 -0.512 0.000 2.731 146 H HA 0.423 5.010 4.556 0.053 0.000 0.368 146 H C -1.107 173.905 175.328 -0.527 0.000 1.168 146 H CA -0.707 55.011 56.048 -0.549 0.000 1.181 146 H CB 1.624 30.912 29.762 -0.790 0.000 1.743 146 H HN 0.351 nan 8.280 nan 0.000 0.547 147 L N 1.186 122.374 121.223 -0.059 0.000 2.346 147 L HA 0.784 5.156 4.340 0.053 0.000 0.276 147 L C -0.768 176.356 176.870 0.424 0.000 1.006 147 L CA -0.420 54.481 54.840 0.102 0.000 0.817 147 L CB 1.175 43.279 42.059 0.074 0.000 1.272 147 L HN 0.805 nan 8.230 nan 0.000 0.421 148 A N 3.844 126.960 122.820 0.494 0.000 2.374 148 A HA 0.908 5.259 4.320 0.053 0.000 0.317 148 A C -1.697 176.171 177.584 0.473 0.000 1.094 148 A CA -0.373 51.915 52.037 0.418 0.000 0.765 148 A CB 0.897 20.088 19.000 0.319 0.000 1.268 148 A HN 0.911 nan 8.150 nan 0.000 0.438 149 W N -0.419 120.934 121.300 0.088 0.000 2.959 149 W HA 0.723 5.415 4.660 0.052 0.000 0.358 149 W C -0.698 175.890 176.519 0.116 0.000 1.228 149 W CA -0.451 56.937 57.345 0.072 0.000 1.183 149 W CB 0.968 30.446 29.460 0.030 0.000 1.467 149 W HN 1.024 nan 8.180 nan 0.000 0.578 150 A N 1.787 124.763 122.820 0.260 0.000 2.304 150 A HA 0.740 5.092 4.320 0.053 0.000 0.323 150 A C -0.915 176.859 177.584 0.316 0.000 1.195 150 A CA -0.607 51.543 52.037 0.189 0.000 0.826 150 A CB 1.520 20.632 19.000 0.187 0.000 1.184 150 A HN 0.745 nan 8.150 nan 0.000 0.496 151 Q N 1.000 120.997 119.800 0.329 0.000 2.391 151 Q HA 0.494 4.865 4.340 0.053 0.000 0.279 151 Q C -0.928 175.288 176.000 0.360 0.000 1.028 151 Q CA -0.946 55.044 55.803 0.313 0.000 0.836 151 Q CB 1.639 30.467 28.738 0.150 0.000 1.414 151 Q HN 0.749 nan 8.270 nan 0.000 0.397 152 R N 2.395 123.087 120.500 0.320 0.000 2.421 152 R HA 0.148 4.519 4.340 0.053 0.000 0.305 152 R C -0.793 175.641 176.300 0.223 0.000 1.039 152 R CA 0.176 56.435 56.100 0.265 0.000 1.003 152 R CB 0.190 30.637 30.300 0.245 0.000 0.959 152 R HN 0.532 nan 8.270 nan 0.000 0.427 153 N N 6.199 125.049 118.700 0.250 0.000 2.439 153 N HA 0.170 4.942 4.740 0.053 0.000 0.243 153 N C -2.055 173.530 175.510 0.124 0.000 1.088 153 N CA -2.258 50.921 53.050 0.214 0.000 0.940 153 N CB 1.362 39.985 38.487 0.228 0.000 1.180 153 N HN 0.414 nan 8.380 nan 0.000 0.505 154 P HA -0.030 nan 4.420 nan 0.000 0.225 154 P C 0.386 177.718 177.300 0.053 0.000 1.148 154 P CA 0.789 63.931 63.100 0.070 0.000 0.779 154 P CB 0.266 32.002 31.700 0.060 0.000 0.780 155 A N -1.142 121.710 122.820 0.055 0.000 2.251 155 A HA 0.050 4.402 4.320 0.053 0.000 0.209 155 A C 0.753 178.356 177.584 0.032 0.000 1.187 155 A CA 0.383 52.443 52.037 0.039 0.000 0.823 155 A CB -0.538 18.484 19.000 0.038 0.000 0.846 155 A HN 0.159 nan 8.150 nan 0.000 0.486 156 E N -0.149 120.074 120.200 0.038 0.000 2.207 156 E HA 0.253 4.635 4.350 0.053 0.000 0.270 156 E C -1.285 175.329 176.600 0.024 0.000 0.927 156 E CA -0.698 55.717 56.400 0.024 0.000 0.799 156 E CB 1.191 30.905 29.700 0.022 0.000 1.172 156 E HN 0.073 nan 8.360 nan 0.000 0.404 157 D N 2.685 123.093 120.400 0.013 0.000 2.631 157 D HA 0.105 4.777 4.640 0.053 0.000 0.227 157 D C -1.225 175.086 176.300 0.018 0.000 1.146 157 D CA -0.073 53.935 54.000 0.013 0.000 1.009 157 D CB -0.569 40.235 40.800 0.006 0.000 1.057 157 D HN 0.416 nan 8.370 nan 0.000 0.509 158 N N -0.244 118.474 118.700 0.029 0.000 3.364 158 N HA 0.204 4.976 4.740 0.053 0.000 0.294 158 N C 0.068 175.609 175.510 0.052 0.000 1.562 158 N CA -0.627 52.448 53.050 0.042 0.000 0.862 158 N CB 0.305 38.808 38.487 0.027 0.000 1.691 158 N HN -0.236 nan 8.380 nan 0.000 0.572 159 N N -1.300 117.441 118.700 0.068 0.000 2.322 159 N HA 0.191 4.963 4.740 0.053 0.000 0.186 159 N C -0.470 175.122 175.510 0.136 0.000 1.037 159 N CA 1.726 54.806 53.050 0.050 0.000 0.869 159 N CB 0.054 38.553 38.487 0.020 0.000 1.036 159 N HN 0.872 nan 8.380 nan 0.000 0.439 160 T N -2.843 111.806 114.554 0.159 0.000 2.923 160 T HA 0.729 5.111 4.350 0.053 0.000 0.311 160 T C -0.660 174.092 174.700 0.086 0.000 1.183 160 T CA -0.892 61.328 62.100 0.200 0.000 1.020 160 T CB 2.061 71.102 68.868 0.289 0.000 1.165 160 T HN -0.131 nan 8.240 nan 0.000 0.482 161 S N 0.672 116.414 115.700 0.071 0.000 2.726 161 S HA 0.733 5.235 4.470 0.053 0.000 0.308 161 S C -0.498 173.965 174.600 -0.227 0.000 1.115 161 S CA -1.007 57.108 58.200 -0.142 0.000 0.965 161 S CB 0.820 63.875 63.200 -0.241 0.000 1.145 161 S HN 0.672 nan 8.310 nan 0.000 0.532 162 L N 1.802 122.733 121.223 -0.487 0.000 2.307 162 L HA 0.558 4.930 4.340 0.053 0.000 0.282 162 L C -1.297 175.060 176.870 -0.856 0.000 1.051 162 L CA -0.243 54.280 54.840 -0.528 0.000 0.804 162 L CB 0.440 42.170 42.059 -0.548 0.000 1.197 162 L HN 0.507 nan 8.230 nan 0.000 0.431 163 F N 3.106 122.606 119.950 -0.750 0.000 2.561 163 F HA 0.641 5.199 4.527 0.052 0.000 0.321 163 F C -0.072 175.155 175.800 -0.955 0.000 1.065 163 F CA -0.578 56.831 58.000 -0.985 0.000 0.934 163 F CB 2.213 40.262 39.000 -1.586 0.000 1.215 163 F HN 0.243 nan 8.300 nan 0.000 0.471 164 I N 1.526 121.856 120.570 -0.400 0.000 2.769 164 I HA 0.870 5.071 4.170 0.053 0.000 0.298 164 I C -1.567 174.648 176.117 0.164 0.000 1.128 164 I CA -0.491 60.778 61.300 -0.053 0.000 1.031 164 I CB 1.771 39.816 38.000 0.073 0.000 1.235 164 I HN 0.721 nan 8.210 nan 0.000 0.423 165 A N 5.941 128.971 122.820 0.349 0.000 2.606 165 A HA 0.573 4.925 4.320 0.053 0.000 0.293 165 A C -1.431 176.215 177.584 0.104 0.000 1.082 165 A CA -0.812 51.390 52.037 0.276 0.000 0.685 165 A CB 1.591 20.818 19.000 0.378 0.000 1.284 165 A HN 0.661 nan 8.150 nan 0.000 0.408 166 K N 0.414 120.787 120.400 -0.046 0.000 2.180 166 K HA 0.536 4.887 4.320 0.053 0.000 0.251 166 K C -0.432 176.056 176.600 -0.186 0.000 1.014 166 K CA 0.189 56.328 56.287 -0.247 0.000 0.913 166 K CB 0.572 32.918 32.500 -0.255 0.000 1.008 166 K HN 0.690 nan 8.250 nan 0.000 0.490 167 M N 1.105 120.556 119.600 -0.248 0.000 2.456 167 M HA 0.255 4.766 4.480 0.053 0.000 0.324 167 M C 0.437 176.586 176.300 -0.252 0.000 1.124 167 M CA -0.484 54.672 55.300 -0.241 0.000 0.959 167 M CB 1.986 34.432 32.600 -0.257 0.000 1.692 167 M HN 0.796 nan 8.290 nan 0.000 0.444 168 A N 2.500 125.153 122.820 -0.278 0.000 1.943 168 A HA 0.090 4.442 4.320 0.053 0.000 0.213 168 A C 0.430 177.786 177.584 -0.379 0.000 1.181 168 A CA 1.339 53.203 52.037 -0.288 0.000 0.653 168 A CB -0.209 18.627 19.000 -0.273 0.000 0.833 168 A HN 0.940 nan 8.150 nan 0.000 0.451 169 N N -3.778 114.600 118.700 -0.536 0.000 3.039 169 N HA 0.389 5.160 4.740 0.053 0.000 0.257 169 N C -3.082 172.024 175.510 -0.672 0.000 1.497 169 N CA -1.525 51.105 53.050 -0.698 0.000 0.861 169 N CB 0.284 38.073 38.487 -1.163 0.000 1.479 169 N HN -0.300 nan 8.380 nan 0.000 0.547 170 P HA 0.036 nan 4.420 nan 0.000 0.228 170 P C -0.208 177.025 177.300 -0.112 0.000 1.151 170 P CA 1.056 63.912 63.100 -0.407 0.000 0.770 170 P CB -0.165 30.985 31.700 -0.917 0.000 0.786 171 W N -2.901 118.272 121.300 -0.212 0.000 2.846 171 W HA 0.468 5.160 4.660 0.052 0.000 0.391 171 W C -0.950 175.478 176.519 -0.152 0.000 1.011 171 W CA -0.295 56.958 57.345 -0.153 0.000 1.832 171 W CB -0.610 28.770 29.460 -0.133 0.000 1.151 171 W HN -0.368 nan 8.180 nan 0.000 0.582 172 T N 3.310 117.591 114.554 -0.454 0.000 3.011 172 T HA 0.375 4.756 4.350 0.053 0.000 0.303 172 T C -0.126 174.384 174.700 -0.316 0.000 0.997 172 T CA -0.676 61.192 62.100 -0.387 0.000 1.007 172 T CB 1.623 70.183 68.868 -0.513 0.000 1.017 172 T HN 0.213 nan 8.240 nan 0.000 0.443 173 I N 0.232 120.653 120.570 -0.248 0.000 2.823 173 I HA 0.755 4.957 4.170 0.053 0.000 0.290 173 I C 0.189 176.211 176.117 -0.158 0.000 1.091 173 I CA -0.257 60.927 61.300 -0.193 0.000 1.365 173 I CB 1.056 38.962 38.000 -0.157 0.000 1.427 173 I HN 0.503 nan 8.210 nan 0.000 0.583 174 S N 2.981 118.605 115.700 -0.126 0.000 2.482 174 S HA 0.742 5.244 4.470 0.053 0.000 0.303 174 S C 0.072 174.638 174.600 -0.057 0.000 1.091 174 S CA 0.396 58.532 58.200 -0.106 0.000 1.057 174 S CB 0.691 63.815 63.200 -0.127 0.000 1.031 174 S HN 1.588 nan 8.310 nan 0.000 0.485 175 G N 2.803 111.577 108.800 -0.042 0.000 2.562 175 G HA2 -0.186 3.805 3.960 0.053 0.000 0.250 175 G HA3 -0.186 3.805 3.960 0.053 0.000 0.250 175 G C 0.002 174.911 174.900 0.015 0.000 1.269 175 G CA 0.051 45.143 45.100 -0.012 0.000 0.919 175 G HN 1.732 nan 8.290 nan 0.000 0.574 176 T N -0.559 114.022 114.554 0.044 0.000 2.888 176 T HA 0.726 5.107 4.350 0.053 0.000 0.284 176 T C -2.516 172.264 174.700 0.134 0.000 1.017 176 T CA -0.958 61.188 62.100 0.077 0.000 1.022 176 T CB 2.189 71.096 68.868 0.065 0.000 1.013 176 T HN 0.578 nan 8.240 nan 0.000 0.465 177 P HA 0.377 nan 4.420 nan 0.000 0.272 177 P C -0.608 176.825 177.300 0.222 0.000 1.230 177 P CA -0.336 62.933 63.100 0.282 0.000 0.788 177 P CB 0.406 32.334 31.700 0.380 0.000 0.949 178 T N 0.972 115.624 114.554 0.163 0.000 2.807 178 T HA 0.235 4.616 4.350 0.053 0.000 0.279 178 T C -0.457 174.163 174.700 -0.133 0.000 0.993 178 T CA -0.579 61.558 62.100 0.062 0.000 0.970 178 T CB 0.947 69.844 68.868 0.049 0.000 0.950 178 T HN 0.366 nan 8.240 nan 0.000 0.441 179 E N 3.049 123.058 120.200 -0.319 0.000 2.180 179 E HA 0.220 4.602 4.350 0.053 0.000 0.283 179 E C 0.716 177.005 176.600 -0.519 0.000 1.061 179 E CA -0.248 55.632 56.400 -0.866 0.000 0.861 179 E CB 0.336 29.523 29.700 -0.853 0.000 1.056 179 E HN 0.728 nan 8.360 nan 0.000 0.407 180 I N 0.918 121.138 120.570 -0.583 0.000 4.139 180 I HA 0.332 4.534 4.170 0.053 0.000 0.335 180 I C 0.300 176.162 176.117 -0.426 0.000 1.327 180 I CA -0.459 60.572 61.300 -0.447 0.000 1.112 180 I CB 0.905 38.527 38.000 -0.630 0.000 1.058 180 I HN 0.179 nan 8.210 nan 0.000 0.396 181 S N 1.346 116.752 115.700 -0.491 0.000 2.535 181 S HA 0.492 4.993 4.470 0.053 0.000 0.272 181 S C -1.448 172.902 174.600 -0.416 0.000 1.149 181 S CA -0.567 57.377 58.200 -0.427 0.000 0.888 181 S CB 1.643 64.507 63.200 -0.560 0.000 1.110 181 S HN 0.506 nan 8.310 nan 0.000 0.463 182 Q N 3.000 122.616 119.800 -0.306 0.000 2.397 182 Q HA 0.684 5.056 4.340 0.053 0.000 0.275 182 Q C -2.950 172.924 176.000 -0.209 0.000 1.090 182 Q CA -2.495 53.163 55.803 -0.243 0.000 0.809 182 Q CB 2.185 30.815 28.738 -0.180 0.000 1.362 182 Q HN 0.361 nan 8.270 nan 0.000 0.431 183 P HA 0.023 nan 4.420 nan 0.000 0.273 183 P C -0.045 177.166 177.300 -0.149 0.000 1.319 183 P CA 0.091 63.095 63.100 -0.161 0.000 0.885 183 P CB 0.751 32.400 31.700 -0.085 0.000 1.015 184 T N 0.196 114.635 114.554 -0.191 0.000 3.009 184 T HA 0.201 4.582 4.350 0.053 0.000 0.267 184 T C 0.631 175.215 174.700 -0.193 0.000 0.942 184 T CA -0.056 61.952 62.100 -0.154 0.000 0.883 184 T CB -0.183 68.618 68.868 -0.112 0.000 1.192 184 T HN 0.065 nan 8.240 nan 0.000 0.524 185 L N 2.613 123.636 121.223 -0.333 0.000 2.439 185 L HA 0.410 4.782 4.340 0.053 0.000 0.261 185 L C 2.076 178.702 176.870 -0.406 0.000 1.153 185 L CA -0.365 54.227 54.840 -0.414 0.000 0.808 185 L CB 0.928 42.566 42.059 -0.702 0.000 1.126 185 L HN 0.273 nan 8.230 nan 0.000 0.460 186 S N 0.554 116.119 115.700 -0.225 0.000 2.382 186 S HA -0.156 4.345 4.470 0.053 0.000 0.228 186 S C 1.443 176.034 174.600 -0.014 0.000 1.027 186 S CA 0.898 59.056 58.200 -0.070 0.000 0.991 186 S CB -0.401 62.823 63.200 0.039 0.000 0.823 186 S HN 0.861 nan 8.310 nan 0.000 0.469 187 W N 1.687 123.003 121.300 0.028 0.000 2.800 187 W HA 0.304 4.997 4.660 0.054 0.000 0.249 187 W C 0.833 177.379 176.519 0.046 0.000 1.294 187 W CA 0.421 57.782 57.345 0.027 0.000 1.402 187 W CB -0.579 28.886 29.460 0.009 0.000 1.126 187 W HN 0.389 nan 8.180 nan 0.000 0.652 188 E N 0.994 120.991 120.200 -0.339 0.000 2.447 188 E HA -0.043 4.338 4.350 0.053 0.000 0.195 188 E C 1.194 177.760 176.600 -0.057 0.000 1.028 188 E CA 1.158 57.416 56.400 -0.237 0.000 0.876 188 E CB 0.228 29.639 29.700 -0.482 0.000 0.885 188 E HN 0.188 nan 8.360 nan 0.000 0.500 189 T N -2.049 112.477 114.554 -0.046 0.000 3.296 189 T HA 0.243 4.625 4.350 0.053 0.000 0.285 189 T C 0.145 174.856 174.700 0.019 0.000 1.014 189 T CA -0.418 61.677 62.100 -0.007 0.000 0.920 189 T CB 0.072 68.913 68.868 -0.045 0.000 1.143 189 T HN -0.217 nan 8.240 nan 0.000 0.522 190 V N 1.917 121.864 119.914 0.055 0.000 2.389 190 V HA 0.641 4.793 4.120 0.053 0.000 0.264 190 V C 1.625 177.730 176.094 0.019 0.000 1.049 190 V CA 0.606 62.931 62.300 0.042 0.000 0.932 190 V CB -0.175 31.695 31.823 0.078 0.000 1.011 190 V HN 0.786 nan 8.190 nan 0.000 0.475 191 G N 4.490 113.239 108.800 -0.085 0.000 3.206 191 G HA2 -0.266 3.726 3.960 0.053 0.000 0.217 191 G HA3 -0.266 3.726 3.960 0.053 0.000 0.217 191 G C -0.208 174.354 174.900 -0.564 0.000 1.350 191 G CA 0.437 45.372 45.100 -0.275 0.000 0.836 191 G HN 0.609 nan 8.290 nan 0.000 0.548 192 Y N 0.279 120.608 120.300 0.048 0.000 2.562 192 Y HA 0.654 5.235 4.550 0.052 0.000 0.345 192 Y C 0.006 175.930 175.900 0.041 0.000 1.045 192 Y CA -1.023 57.101 58.100 0.040 0.000 1.028 192 Y CB 1.566 40.059 38.460 0.055 0.000 1.297 192 Y HN 0.103 nan 8.280 nan 0.000 0.463 193 K N 2.127 122.647 120.400 0.200 0.000 2.231 193 K HA 0.556 4.907 4.320 0.053 0.000 0.275 193 K C -1.337 175.331 176.600 0.114 0.000 1.105 193 K CA -0.217 56.130 56.287 0.101 0.000 0.931 193 K CB 0.538 33.066 32.500 0.047 0.000 1.296 193 K HN 0.287 nan 8.250 nan 0.000 0.446 194 V N 2.897 122.887 119.914 0.128 0.000 2.656 194 V HA 0.288 4.440 4.120 0.053 0.000 0.307 194 V C -0.549 175.612 176.094 0.112 0.000 1.051 194 V CA -1.016 61.373 62.300 0.148 0.000 0.893 194 V CB 1.945 33.907 31.823 0.232 0.000 0.999 194 V HN 0.728 nan 8.190 nan 0.000 0.426 195 N N 3.810 122.548 118.700 0.063 0.000 2.448 195 N HA 0.560 5.332 4.740 0.053 0.000 0.279 195 N C -0.909 174.640 175.510 0.065 0.000 1.025 195 N CA -0.587 52.466 53.050 0.005 0.000 0.898 195 N CB 2.057 40.367 38.487 -0.296 0.000 1.303 195 N HN 0.922 nan 8.380 nan 0.000 0.495 196 E N 0.408 120.697 120.200 0.149 0.000 2.446 196 E HA 0.470 4.852 4.350 0.053 0.000 0.269 196 E C -0.035 176.613 176.600 0.081 0.000 0.977 196 E CA -1.111 55.380 56.400 0.153 0.000 0.854 196 E CB 1.227 31.079 29.700 0.252 0.000 1.545 196 E HN 0.382 nan 8.360 nan 0.000 0.448 197 G N 1.728 110.530 108.800 0.003 0.000 2.366 197 G HA2 -0.183 3.808 3.960 0.053 0.000 0.299 197 G HA3 -0.183 3.808 3.960 0.053 0.000 0.299 197 G C -2.104 172.686 174.900 -0.184 0.000 1.020 197 G CA 0.169 45.068 45.100 -0.335 0.000 1.026 197 G HN 0.458 nan 8.290 nan 0.000 0.512 198 P HA 0.415 nan 4.420 nan 0.000 0.266 198 P C -0.006 177.297 177.300 0.005 0.000 1.195 198 P CA 0.952 64.052 63.100 0.001 0.000 0.768 198 P CB 1.335 33.035 31.700 0.001 0.000 0.838 199 A N 2.803 125.642 122.820 0.033 0.000 2.488 199 A HA 0.561 4.913 4.320 0.053 0.000 0.298 199 A C -1.194 176.535 177.584 0.242 0.000 1.044 199 A CA -0.585 51.524 52.037 0.121 0.000 0.693 199 A CB 1.490 20.482 19.000 -0.014 0.000 1.272 199 A HN 0.274 nan 8.150 nan 0.000 0.402 200 V N 3.092 123.132 119.914 0.210 0.000 2.495 200 V HA 0.614 4.765 4.120 0.053 0.000 0.298 200 V C -0.362 175.808 176.094 0.128 0.000 1.031 200 V CA -0.388 61.925 62.300 0.021 0.000 0.871 200 V CB 1.537 32.988 31.823 -0.620 0.000 0.988 200 V HN 0.818 nan 8.190 nan 0.000 0.432 201 I N 3.725 124.275 120.570 -0.033 0.000 2.608 201 I HA 0.535 4.737 4.170 0.053 0.000 0.295 201 I C -0.720 175.481 176.117 0.140 0.000 1.049 201 I CA -0.341 60.880 61.300 -0.132 0.000 1.063 201 I CB 2.178 39.710 38.000 -0.780 0.000 1.248 201 I HN 0.638 nan 8.210 nan 0.000 0.424 202 Q N 5.461 125.349 119.800 0.148 0.000 2.337 202 Q HA 0.489 4.861 4.340 0.053 0.000 0.266 202 Q C -1.556 174.517 176.000 0.122 0.000 1.023 202 Q CA -0.795 55.089 55.803 0.134 0.000 0.829 202 Q CB 2.436 31.218 28.738 0.074 0.000 1.306 202 Q HN 0.602 nan 8.270 nan 0.000 0.449 203 H N -0.744 118.287 119.070 -0.065 0.000 3.129 203 H HA 0.353 4.940 4.556 0.053 0.000 0.342 203 H C 0.140 175.342 175.328 -0.211 0.000 1.092 203 H CA 0.598 56.444 56.048 -0.337 0.000 1.310 203 H CB 1.526 30.649 29.762 -1.065 0.000 1.932 203 H HN 0.757 nan 8.280 nan 0.000 0.507 204 G N 2.477 110.916 108.800 -0.601 0.000 2.283 204 G HA2 -0.027 3.965 3.960 0.053 0.000 0.280 204 G HA3 -0.027 3.965 3.960 0.053 0.000 0.280 204 G C 1.121 175.918 174.900 -0.172 0.000 1.029 204 G CA 1.290 46.171 45.100 -0.365 0.000 0.840 204 G HN 1.910 nan 8.290 nan 0.000 0.505 205 G N -1.932 106.770 108.800 -0.162 0.000 2.136 205 G HA2 -0.218 3.774 3.960 0.053 0.000 0.242 205 G HA3 -0.218 3.774 3.960 0.053 0.000 0.242 205 G C 0.253 175.061 174.900 -0.153 0.000 0.989 205 G CA 1.058 46.080 45.100 -0.130 0.000 0.682 205 G HN 0.936 nan 8.290 nan 0.000 0.522 206 K N -0.332 119.962 120.400 -0.178 0.000 2.328 206 K HA 0.713 5.064 4.320 0.053 0.000 0.246 206 K C -0.324 176.014 176.600 -0.437 0.000 0.955 206 K CA -0.797 55.268 56.287 -0.371 0.000 0.817 206 K CB 2.773 34.963 32.500 -0.517 0.000 1.208 206 K HN 0.128 nan 8.250 nan 0.000 0.432 207 V N 2.910 122.496 119.914 -0.546 0.000 2.417 207 V HA 0.435 4.587 4.120 0.053 0.000 0.291 207 V C -0.880 174.956 176.094 -0.429 0.000 1.024 207 V CA -0.750 61.352 62.300 -0.330 0.000 0.861 207 V CB 0.506 32.223 31.823 -0.177 0.000 0.985 207 V HN 0.488 nan 8.190 nan 0.000 0.436 208 F N 5.006 125.049 119.950 0.155 0.000 2.449 208 F HA 0.602 5.162 4.527 0.054 0.000 0.342 208 F C -0.148 175.762 175.800 0.183 0.000 1.127 208 F CA -0.607 57.516 58.000 0.205 0.000 0.975 208 F CB 1.688 40.791 39.000 0.171 0.000 1.146 208 F HN 0.303 nan 8.300 nan 0.000 0.444 209 L N 4.889 126.333 121.223 0.368 0.000 2.324 209 L HA 0.513 4.885 4.340 0.053 0.000 0.274 209 L C 0.002 177.011 176.870 0.233 0.000 1.012 209 L CA -0.302 54.643 54.840 0.175 0.000 0.859 209 L CB 0.709 42.705 42.059 -0.104 0.000 1.224 209 L HN 0.762 nan 8.230 nan 0.000 0.429 210 T N 0.933 115.626 114.554 0.233 0.000 2.899 210 T HA 0.576 4.957 4.350 0.053 0.000 0.284 210 T C -0.547 174.189 174.700 0.060 0.000 1.004 210 T CA -0.355 61.795 62.100 0.084 0.000 1.043 210 T CB 1.428 70.279 68.868 -0.029 0.000 1.013 210 T HN 0.530 nan 8.240 nan 0.000 0.518 211 Y N -2.054 118.193 120.300 -0.088 0.000 2.656 211 Y HA 0.712 5.294 4.550 0.053 0.000 0.334 211 Y C -0.881 174.927 175.900 -0.153 0.000 1.179 211 Y CA -1.373 56.651 58.100 -0.128 0.000 1.050 211 Y CB 0.741 39.142 38.460 -0.098 0.000 1.308 211 Y HN 0.661 nan 8.280 nan 0.000 0.456 212 S N 1.039 116.712 115.700 -0.044 0.000 2.578 212 S HA 0.918 5.420 4.470 0.053 0.000 0.283 212 S C -0.521 174.083 174.600 0.007 0.000 1.195 212 S CA -0.140 57.895 58.200 -0.275 0.000 1.050 212 S CB 1.275 64.146 63.200 -0.548 0.000 1.012 212 S HN 1.011 nan 8.310 nan 0.000 0.511 213 A N 1.736 124.515 122.820 -0.068 0.000 2.515 213 A HA 0.912 5.263 4.320 0.053 0.000 0.296 213 A C -0.067 177.657 177.584 0.234 0.000 1.094 213 A CA -0.660 51.483 52.037 0.177 0.000 0.718 213 A CB 0.971 20.140 19.000 0.282 0.000 1.307 213 A HN 1.009 nan 8.150 nan 0.000 0.408 214 S N -1.740 114.118 115.700 0.262 0.000 3.756 214 S HA 0.113 4.615 4.470 0.053 0.000 0.640 214 S C 0.568 175.406 174.600 0.397 0.000 2.059 214 S CA 0.131 58.503 58.200 0.287 0.000 2.224 214 S CB -1.256 62.096 63.200 0.253 0.000 0.327 214 S HN 2.549 nan 8.310 nan 0.000 1.789 215 A N 0.844 123.864 122.820 0.332 0.000 2.492 215 A HA 0.462 4.814 4.320 0.053 0.000 0.236 215 A C 1.512 179.218 177.584 0.204 0.000 1.078 215 A CA 0.656 52.886 52.037 0.322 0.000 0.773 215 A CB -0.181 18.966 19.000 0.245 0.000 1.023 215 A HN 1.682 nan 8.150 nan 0.000 0.504 216 T N -0.879 113.648 114.554 -0.045 0.000 3.509 216 T HA 0.192 4.573 4.350 0.053 0.000 0.250 216 T C 0.194 174.779 174.700 -0.191 0.000 1.076 216 T CA 0.356 62.180 62.100 -0.460 0.000 0.966 216 T CB -1.141 67.398 68.868 -0.548 0.000 1.046 216 T HN 0.764 nan 8.240 nan 0.000 0.591 217 D N 1.028 121.426 120.400 -0.004 0.000 2.481 217 D HA 0.507 5.179 4.640 0.053 0.000 0.283 217 D C 1.782 178.130 176.300 0.080 0.000 1.192 217 D CA -0.399 53.614 54.000 0.021 0.000 1.100 217 D CB -0.163 40.660 40.800 0.039 0.000 1.166 217 D HN 0.055 nan 8.370 nan 0.000 0.584 218 A N -0.843 122.021 122.820 0.073 0.000 2.125 218 A HA -0.163 4.188 4.320 0.053 0.000 0.219 218 A C 1.597 179.274 177.584 0.155 0.000 1.156 218 A CA 0.984 53.101 52.037 0.134 0.000 0.671 218 A CB -0.917 18.154 19.000 0.120 0.000 0.794 218 A HN 0.514 nan 8.150 nan 0.000 0.459 219 N N -1.378 117.413 118.700 0.152 0.000 2.467 219 N HA -0.035 4.737 4.740 0.053 0.000 0.184 219 N C -0.241 175.412 175.510 0.237 0.000 1.106 219 N CA 0.106 53.256 53.050 0.167 0.000 0.892 219 N CB -0.068 38.508 38.487 0.148 0.000 0.969 219 N HN 0.512 nan 8.380 nan 0.000 0.454 220 Y N 2.119 122.477 120.300 0.096 0.000 2.712 220 Y HA -0.050 4.531 4.550 0.052 0.000 0.333 220 Y C 0.891 176.826 175.900 0.058 0.000 1.225 220 Y CA -0.853 57.310 58.100 0.105 0.000 1.499 220 Y CB 0.140 38.677 38.460 0.128 0.000 1.288 220 Y HN 0.199 nan 8.280 nan 0.000 0.575 221 C N 4.132 123.355 119.300 -0.128 0.000 3.320 221 C HA 0.709 5.200 4.460 0.053 0.000 0.335 221 C C -1.340 173.480 174.990 -0.284 0.000 1.430 221 C CA -1.753 57.161 59.018 -0.173 0.000 1.271 221 C CB 0.698 28.384 27.740 -0.089 0.000 1.609 221 C HN 0.720 nan 8.230 nan 0.000 0.457 222 L N 1.952 123.013 121.223 -0.269 0.000 2.307 222 L HA 0.714 5.085 4.340 0.053 0.000 0.284 222 L C 0.816 177.455 176.870 -0.385 0.000 1.023 222 L CA 0.160 54.784 54.840 -0.360 0.000 0.810 222 L CB 1.408 43.242 42.059 -0.375 0.000 1.231 222 L HN 1.108 nan 8.230 nan 0.000 0.423 223 G N 2.574 111.005 108.800 -0.614 0.000 2.705 223 G HA2 0.783 4.775 3.960 0.053 0.000 0.299 223 G HA3 0.783 4.775 3.960 0.053 0.000 0.299 223 G C -1.175 173.363 174.900 -0.603 0.000 1.315 223 G CA -0.568 44.215 45.100 -0.529 0.000 1.045 223 G HN 0.503 nan 8.290 nan 0.000 0.517 224 M N -0.130 119.414 119.600 -0.094 0.000 2.365 224 M HA 0.480 4.992 4.480 0.053 0.000 0.287 224 M C -1.822 174.703 176.300 0.374 0.000 1.154 224 M CA -0.590 54.813 55.300 0.170 0.000 0.941 224 M CB 1.987 34.706 32.600 0.199 0.000 1.704 224 M HN 0.350 nan 8.290 nan 0.000 0.479 225 L N 2.363 123.824 121.223 0.396 0.000 2.331 225 L HA 0.721 5.092 4.340 0.053 0.000 0.275 225 L C -0.444 176.741 176.870 0.525 0.000 1.022 225 L CA -0.703 54.378 54.840 0.402 0.000 0.812 225 L CB 2.076 44.258 42.059 0.205 0.000 1.257 225 L HN 0.652 nan 8.230 nan 0.000 0.435 226 S N 0.969 116.953 115.700 0.474 0.000 2.526 226 S HA 0.887 5.389 4.470 0.053 0.000 0.293 226 S C -0.613 173.962 174.600 -0.043 0.000 1.092 226 S CA -0.609 57.720 58.200 0.215 0.000 0.980 226 S CB 2.179 65.508 63.200 0.216 0.000 1.048 226 S HN 0.765 nan 8.310 nan 0.000 0.483 227 A N 1.361 123.920 122.820 -0.435 0.000 2.594 227 A HA 0.847 5.199 4.320 0.053 0.000 0.291 227 A C -0.498 176.773 177.584 -0.522 0.000 1.105 227 A CA -0.717 50.922 52.037 -0.665 0.000 0.694 227 A CB 1.446 19.552 19.000 -1.490 0.000 1.291 227 A HN 0.663 nan 8.150 nan 0.000 0.410 228 S N 0.086 115.542 115.700 -0.407 0.000 2.537 228 S HA 0.472 4.974 4.470 0.053 0.000 0.275 228 S C 1.303 175.730 174.600 -0.287 0.000 1.272 228 S CA 0.157 58.180 58.200 -0.295 0.000 1.050 228 S CB 1.046 64.124 63.200 -0.203 0.000 0.961 228 S HN 1.881 nan 8.310 nan 0.000 0.496 229 A N 3.662 126.349 122.820 -0.221 0.000 2.076 229 A HA -0.035 4.317 4.320 0.053 0.000 0.220 229 A C 2.207 179.720 177.584 -0.119 0.000 1.160 229 A CA 1.841 53.782 52.037 -0.158 0.000 0.653 229 A CB -0.899 18.036 19.000 -0.109 0.000 0.801 229 A HN 1.193 nan 8.150 nan 0.000 0.455 230 S N -0.924 114.703 115.700 -0.121 0.000 2.528 230 S HA 0.527 5.029 4.470 0.053 0.000 0.219 230 S C 0.965 175.508 174.600 -0.094 0.000 0.985 230 S CA 0.344 58.491 58.200 -0.088 0.000 0.914 230 S CB -0.430 62.724 63.200 -0.078 0.000 0.776 230 S HN 0.803 nan 8.310 nan 0.000 0.526 231 A N 1.694 124.429 122.820 -0.142 0.000 2.287 231 A HA 0.461 4.812 4.320 0.053 0.000 0.273 231 A C -0.039 177.473 177.584 -0.119 0.000 1.091 231 A CA -0.428 51.522 52.037 -0.145 0.000 0.817 231 A CB -0.001 18.872 19.000 -0.211 0.000 1.069 231 A HN 0.282 nan 8.150 nan 0.000 0.492 232 D N 0.901 121.252 120.400 -0.082 0.000 2.342 232 D HA 0.134 4.806 4.640 0.053 0.000 0.260 232 D C 0.877 177.159 176.300 -0.030 0.000 1.278 232 D CA 0.178 54.163 54.000 -0.025 0.000 0.910 232 D CB 0.119 40.917 40.800 -0.003 0.000 1.079 232 D HN 0.401 nan 8.370 nan 0.000 0.496 233 L N 3.334 124.576 121.223 0.032 0.000 2.465 233 L HA -0.102 4.270 4.340 0.053 0.000 0.224 233 L C 1.578 178.651 176.870 0.338 0.000 1.145 233 L CA 0.168 55.075 54.840 0.113 0.000 0.834 233 L CB -0.037 42.098 42.059 0.127 0.000 0.944 233 L HN 0.404 nan 8.230 nan 0.000 0.451 234 L N -0.559 120.802 121.223 0.230 0.000 2.592 234 L HA 0.096 4.468 4.340 0.053 0.000 0.227 234 L C 0.740 177.700 176.870 0.150 0.000 1.127 234 L CA 0.518 55.480 54.840 0.204 0.000 0.884 234 L CB -0.716 41.435 42.059 0.154 0.000 1.065 234 L HN 0.152 nan 8.230 nan 0.000 0.457 235 N N 0.151 118.926 118.700 0.125 0.000 2.414 235 N HA 0.210 4.982 4.740 0.053 0.000 0.256 235 N C 1.106 176.705 175.510 0.150 0.000 1.029 235 N CA 0.471 53.575 53.050 0.091 0.000 0.948 235 N CB 1.589 40.098 38.487 0.036 0.000 1.102 235 N HN 0.075 nan 8.380 nan 0.000 0.496 236 A N 3.887 126.791 122.820 0.140 0.000 2.032 236 A HA -0.148 4.203 4.320 0.053 0.000 0.221 236 A C 1.928 179.614 177.584 0.171 0.000 1.165 236 A CA 1.993 54.132 52.037 0.170 0.000 0.645 236 A CB -0.751 18.276 19.000 0.045 0.000 0.807 236 A HN 0.760 nan 8.150 nan 0.000 0.453 237 A N -0.762 122.110 122.820 0.087 0.000 2.119 237 A HA 0.068 4.420 4.320 0.053 0.000 0.217 237 A C 2.208 179.800 177.584 0.012 0.000 1.153 237 A CA 1.487 53.553 52.037 0.048 0.000 0.692 237 A CB -0.558 18.454 19.000 0.019 0.000 0.799 237 A HN 0.441 nan 8.150 nan 0.000 0.458 238 S N -1.374 114.302 115.700 -0.040 0.000 2.474 238 S HA -0.068 4.433 4.470 0.053 0.000 0.235 238 S C -0.099 174.315 174.600 -0.310 0.000 0.997 238 S CA 0.316 58.381 58.200 -0.226 0.000 0.949 238 S CB -0.213 62.756 63.200 -0.384 0.000 0.766 238 S HN 0.689 nan 8.310 nan 0.000 0.517 239 W N 1.591 122.874 121.300 -0.028 0.000 2.478 239 W HA 0.437 5.128 4.660 0.052 0.000 0.318 239 W C -0.430 176.087 176.519 -0.003 0.000 1.062 239 W CA -0.661 56.670 57.345 -0.023 0.000 1.210 239 W CB 0.935 30.375 29.460 -0.034 0.000 1.325 239 W HN -0.268 nan 8.180 nan 0.000 0.496 240 T N 3.328 118.037 114.554 0.259 0.000 2.792 240 T HA 0.253 4.634 4.350 0.053 0.000 0.280 240 T C -0.480 174.359 174.700 0.231 0.000 0.990 240 T CA -0.976 61.237 62.100 0.189 0.000 0.960 240 T CB 1.218 70.163 68.868 0.129 0.000 0.939 240 T HN 0.246 nan 8.240 nan 0.000 0.439 241 K N 2.398 122.917 120.400 0.198 0.000 2.234 241 K HA 0.363 4.714 4.320 0.053 0.000 0.282 241 K C -0.061 176.681 176.600 0.237 0.000 1.039 241 K CA -0.425 56.002 56.287 0.234 0.000 0.928 241 K CB 0.534 33.146 32.500 0.187 0.000 1.039 241 K HN 0.511 nan 8.250 nan 0.000 0.470 242 S N 1.851 117.714 115.700 0.272 0.000 2.549 242 S HA -0.032 4.470 4.470 0.053 0.000 0.283 242 S C 1.109 175.899 174.600 0.316 0.000 1.320 242 S CA -0.428 57.909 58.200 0.229 0.000 1.058 242 S CB 1.130 64.428 63.200 0.164 0.000 0.882 242 S HN 0.768 nan 8.310 nan 0.000 0.498 243 S N 1.962 117.810 115.700 0.247 0.000 2.496 243 S HA 0.078 4.579 4.470 0.053 0.000 0.224 243 S C 0.472 175.326 174.600 0.424 0.000 0.996 243 S CA 0.137 58.534 58.200 0.327 0.000 0.927 243 S CB 0.047 63.368 63.200 0.202 0.000 0.774 243 S HN 0.612 nan 8.310 nan 0.000 0.524 244 Q N 1.194 121.050 119.800 0.094 0.000 2.399 244 Q HA 0.558 4.929 4.340 0.053 0.000 0.276 244 Q C -3.052 172.437 176.000 -0.852 0.000 1.098 244 Q CA -2.534 53.039 55.803 -0.383 0.000 0.827 244 Q CB 1.094 29.677 28.738 -0.258 0.000 1.386 244 Q HN 0.070 nan 8.270 nan 0.000 0.443 245 P HA -0.038 nan 4.420 nan 0.000 0.267 245 P C 0.735 177.732 177.300 -0.504 0.000 1.200 245 P CA 0.091 62.497 63.100 -1.157 0.000 0.772 245 P CB 0.485 31.627 31.700 -0.931 0.000 0.855 246 V N -0.955 118.779 119.914 -0.300 0.000 3.650 246 V HA 0.401 4.553 4.120 0.053 0.000 0.271 246 V C 0.017 176.166 176.094 0.092 0.000 1.281 246 V CA 0.615 62.880 62.300 -0.059 0.000 1.120 246 V CB -0.914 30.961 31.823 0.086 0.000 0.856 246 V HN 0.314 nan 8.190 nan 0.000 0.443 247 F N 1.717 121.491 119.950 -0.293 0.000 2.639 247 F HA 0.675 5.233 4.527 0.051 0.000 0.326 247 F C -0.779 174.829 175.800 -0.320 0.000 1.150 247 F CA -1.337 56.474 58.000 -0.315 0.000 1.057 247 F CB 1.645 40.377 39.000 -0.447 0.000 1.300 247 F HN 0.339 nan 8.300 nan 0.000 0.486 248 K N 1.761 121.832 120.400 -0.547 0.000 2.548 248 K HA 0.567 4.919 4.320 0.053 0.000 0.282 248 K C -1.164 175.154 176.600 -0.470 0.000 1.006 248 K CA -1.075 54.964 56.287 -0.413 0.000 0.892 248 K CB 1.469 33.794 32.500 -0.292 0.000 1.499 248 K HN 0.364 nan 8.250 nan 0.000 0.433 249 T N 1.370 115.744 114.554 -0.299 0.000 2.867 249 T HA -0.043 4.338 4.350 0.053 0.000 0.290 249 T C -0.202 174.280 174.700 -0.363 0.000 1.025 249 T CA 0.712 62.635 62.100 -0.296 0.000 1.146 249 T CB 0.025 68.817 68.868 -0.127 0.000 1.024 249 T HN 0.490 nan 8.240 nan 0.000 0.519 250 S N 2.712 118.142 115.700 -0.450 0.000 2.669 250 S HA 0.242 4.744 4.470 0.053 0.000 0.315 250 S C 1.108 175.419 174.600 -0.482 0.000 1.106 250 S CA -0.834 57.123 58.200 -0.405 0.000 1.107 250 S CB 0.677 63.659 63.200 -0.364 0.000 0.990 250 S HN 0.725 nan 8.310 nan 0.000 0.471 251 E N 3.291 123.265 120.200 -0.378 0.000 2.106 251 E HA -0.119 4.262 4.350 0.053 0.000 0.192 251 E C 2.225 178.705 176.600 -0.201 0.000 0.984 251 E CA 1.179 57.405 56.400 -0.291 0.000 0.806 251 E CB -0.119 29.542 29.700 -0.065 0.000 0.750 251 E HN 0.825 nan 8.360 nan 0.000 0.458 252 A N 1.357 124.047 122.820 -0.217 0.000 1.917 252 A HA -0.199 4.153 4.320 0.053 0.000 0.219 252 A C 2.401 179.885 177.584 -0.168 0.000 1.182 252 A CA 2.266 54.181 52.037 -0.202 0.000 0.633 252 A CB -0.878 17.922 19.000 -0.333 0.000 0.819 252 A HN 0.386 nan 8.150 nan 0.000 0.448 253 T N -4.193 110.237 114.554 -0.206 0.000 3.107 253 T HA 0.408 4.790 4.350 0.053 0.000 0.249 253 T C 1.217 175.839 174.700 -0.130 0.000 1.096 253 T CA 0.962 62.972 62.100 -0.150 0.000 1.012 253 T CB -0.128 68.649 68.868 -0.152 0.000 0.977 253 T HN 1.771 nan 8.240 nan 0.000 0.527 254 G N 1.932 110.619 108.800 -0.188 0.000 2.295 254 G HA2 -0.189 3.803 3.960 0.053 0.000 0.287 254 G HA3 -0.189 3.803 3.960 0.053 0.000 0.287 254 G C -0.400 174.382 174.900 -0.196 0.000 1.055 254 G CA -0.285 44.741 45.100 -0.122 0.000 0.922 254 G HN 0.612 nan 8.290 nan 0.000 0.503 255 Q N -0.680 118.833 119.800 -0.479 0.000 2.327 255 Q HA 0.590 4.962 4.340 0.053 0.000 0.270 255 Q C -0.892 174.809 176.000 -0.498 0.000 1.022 255 Q CA -0.484 55.139 55.803 -0.301 0.000 0.773 255 Q CB 1.572 30.206 28.738 -0.174 0.000 1.251 255 Q HN 0.450 nan 8.270 nan 0.000 0.457 256 Y N -0.712 119.555 120.300 -0.055 0.000 2.409 256 Y HA 0.474 5.056 4.550 0.054 0.000 0.343 256 Y C 1.092 176.983 175.900 -0.014 0.000 0.973 256 Y CA -0.619 57.445 58.100 -0.061 0.000 1.064 256 Y CB 2.229 40.638 38.460 -0.086 0.000 1.207 256 Y HN 0.827 nan 8.280 nan 0.000 0.452 257 G N 3.689 112.583 108.800 0.157 0.000 2.372 257 G HA2 -0.202 3.790 3.960 0.053 0.000 0.297 257 G HA3 -0.202 3.790 3.960 0.053 0.000 0.297 257 G C -2.782 172.288 174.900 0.284 0.000 1.005 257 G CA -0.887 44.347 45.100 0.223 0.000 1.173 257 G HN 0.343 nan 8.290 nan 0.000 0.511 258 P HA 0.546 nan 4.420 nan 0.000 0.276 258 P C 0.727 178.093 177.300 0.110 0.000 1.230 258 P CA 0.981 64.178 63.100 0.160 0.000 0.776 258 P CB 1.735 33.313 31.700 -0.203 0.000 0.888 259 G N 1.077 109.935 108.800 0.098 0.000 2.348 259 G HA2 0.195 4.186 3.960 0.053 0.000 0.296 259 G HA3 0.195 4.186 3.960 0.053 0.000 0.296 259 G C -0.878 173.876 174.900 -0.244 0.000 1.258 259 G CA -0.521 44.468 45.100 -0.184 0.000 0.868 259 G HN 0.656 nan 8.290 nan 0.000 0.488 260 H N 0.238 119.157 119.070 -0.251 0.000 2.385 260 H HA -0.179 4.409 4.556 0.052 0.000 0.319 260 H C 0.619 175.865 175.328 -0.136 0.000 0.985 260 H CA 1.401 57.382 56.048 -0.112 0.000 1.067 260 H CB -0.978 28.829 29.762 0.075 0.000 1.610 260 H HN 0.847 nan 8.280 nan 0.000 0.361 261 N N 0.357 118.936 118.700 -0.201 0.000 2.476 261 N HA 0.573 5.345 4.740 0.053 0.000 0.276 261 N C -0.331 175.017 175.510 -0.269 0.000 1.204 261 N CA -0.005 52.891 53.050 -0.257 0.000 0.974 261 N CB 1.688 39.856 38.487 -0.532 0.000 1.204 261 N HN 0.312 nan 8.380 nan 0.000 0.543 262 S N -1.121 114.385 115.700 -0.324 0.000 2.720 262 S HA 0.670 5.172 4.470 0.053 0.000 0.287 262 S C -1.419 172.882 174.600 -0.497 0.000 1.168 262 S CA -0.951 57.096 58.200 -0.254 0.000 0.832 262 S CB 0.721 64.015 63.200 0.157 0.000 1.166 262 S HN 0.445 nan 8.310 nan 0.000 0.493 263 F N 0.043 120.048 119.950 0.092 0.000 2.556 263 F HA 0.809 5.366 4.527 0.051 0.000 0.314 263 F C 0.610 176.460 175.800 0.083 0.000 1.106 263 F CA -0.338 57.707 58.000 0.075 0.000 0.911 263 F CB 2.375 41.449 39.000 0.123 0.000 1.190 263 F HN 0.874 nan 8.300 nan 0.000 0.448 264 T N 1.458 116.168 114.554 0.261 0.000 2.626 264 T HA 0.846 5.227 4.350 0.053 0.000 0.279 264 T C -1.508 173.321 174.700 0.215 0.000 0.983 264 T CA -0.451 61.775 62.100 0.210 0.000 1.059 264 T CB 1.414 70.390 68.868 0.179 0.000 1.396 264 T HN 0.572 nan 8.240 nan 0.000 0.519 265 V N 0.430 120.484 119.914 0.232 0.000 2.962 265 V HA 0.861 5.012 4.120 0.053 0.000 0.313 265 V C 0.234 176.493 176.094 0.275 0.000 1.099 265 V CA -0.732 61.694 62.300 0.211 0.000 0.971 265 V CB 1.247 33.162 31.823 0.153 0.000 1.028 265 V HN 1.112 nan 8.190 nan 0.000 0.430 266 S N 0.857 116.689 115.700 0.220 0.000 2.587 266 S HA 0.185 4.687 4.470 0.053 0.000 0.260 266 S C 0.835 175.583 174.600 0.247 0.000 1.353 266 S CA 0.429 58.764 58.200 0.226 0.000 0.995 266 S CB 0.545 63.835 63.200 0.149 0.000 0.912 266 S HN 0.861 nan 8.310 nan 0.000 0.568 267 E N 1.258 121.592 120.200 0.225 0.000 2.097 267 E HA -0.160 4.222 4.350 0.053 0.000 0.196 267 E C 1.439 178.102 176.600 0.106 0.000 1.000 267 E CA 1.884 58.403 56.400 0.197 0.000 0.804 267 E CB -0.459 29.320 29.700 0.132 0.000 0.740 267 E HN 0.913 nan 8.360 nan 0.000 0.454 268 D N -1.594 118.853 120.400 0.079 0.000 2.363 268 D HA 0.061 4.733 4.640 0.053 0.000 0.220 268 D C 1.311 177.640 176.300 0.048 0.000 0.994 268 D CA 0.798 54.827 54.000 0.049 0.000 0.890 268 D CB -0.201 40.621 40.800 0.037 0.000 0.906 268 D HN 0.227 nan 8.370 nan 0.000 0.530 269 G N 0.434 109.276 108.800 0.070 0.000 2.184 269 G HA2 -0.414 3.577 3.960 0.053 0.000 0.264 269 G HA3 -0.414 3.577 3.960 0.053 0.000 0.264 269 G C 1.083 176.024 174.900 0.068 0.000 0.975 269 G CA 0.604 45.743 45.100 0.064 0.000 0.642 269 G HN 0.464 nan 8.290 nan 0.000 0.536 270 K N -0.200 120.241 120.400 0.067 0.000 2.314 270 K HA 0.252 4.603 4.320 0.053 0.000 0.198 270 K C 0.809 177.461 176.600 0.086 0.000 1.045 270 K CA 0.849 57.175 56.287 0.064 0.000 0.988 270 K CB 0.263 32.792 32.500 0.048 0.000 0.783 270 K HN 0.299 nan 8.250 nan 0.000 0.484 271 S N 1.127 116.883 115.700 0.093 0.000 2.482 271 S HA 0.225 4.726 4.470 0.053 0.000 0.303 271 S C -1.003 173.672 174.600 0.126 0.000 1.091 271 S CA -0.937 57.317 58.200 0.091 0.000 1.057 271 S CB 1.635 64.856 63.200 0.035 0.000 1.031 271 S HN 0.057 nan 8.310 nan 0.000 0.485 272 D N 2.130 122.619 120.400 0.148 0.000 2.304 272 D HA 0.268 4.940 4.640 0.053 0.000 0.250 272 D C -0.439 175.919 176.300 0.097 0.000 1.107 272 D CA -0.005 54.093 54.000 0.164 0.000 0.885 272 D CB 0.811 41.756 40.800 0.241 0.000 1.192 272 D HN 0.221 nan 8.370 nan 0.000 0.436 273 I N 2.722 123.378 120.570 0.144 0.000 2.389 273 I HA 0.150 4.352 4.170 0.053 0.000 0.288 273 I C -0.002 176.182 176.117 0.112 0.000 0.999 273 I CA -0.895 60.450 61.300 0.074 0.000 1.129 273 I CB 1.273 39.270 38.000 -0.004 0.000 1.288 273 I HN 0.174 nan 8.210 nan 0.000 0.444 274 L N 8.499 129.751 121.223 0.050 0.000 2.313 274 L HA 0.369 4.741 4.340 0.053 0.000 0.282 274 L C -0.441 176.375 176.870 -0.089 0.000 1.092 274 L CA 0.188 54.994 54.840 -0.056 0.000 0.831 274 L CB 0.850 42.804 42.059 -0.175 0.000 1.159 274 L HN 0.315 nan 8.230 nan 0.000 0.442 275 V N 7.361 127.182 119.914 -0.156 0.000 2.417 275 V HA 0.583 4.734 4.120 0.053 0.000 0.291 275 V C -0.566 175.510 176.094 -0.031 0.000 1.024 275 V CA -0.467 61.753 62.300 -0.133 0.000 0.861 275 V CB 0.837 32.573 31.823 -0.145 0.000 0.985 275 V HN 0.811 nan 8.190 nan 0.000 0.436 276 Y N 2.285 122.497 120.300 -0.147 0.000 2.725 276 Y HA 0.701 5.281 4.550 0.051 0.000 0.333 276 Y C -0.705 175.212 175.900 0.028 0.000 1.242 276 Y CA -1.423 56.615 58.100 -0.104 0.000 1.059 276 Y CB 1.320 39.697 38.460 -0.138 0.000 1.306 276 Y HN 0.751 nan 8.280 nan 0.000 0.454 277 H N -0.144 119.031 119.070 0.175 0.000 2.670 277 H HA 0.860 5.447 4.556 0.052 0.000 0.361 277 H C -1.734 173.726 175.328 0.220 0.000 1.169 277 H CA -0.596 55.497 56.048 0.075 0.000 1.198 277 H CB 2.834 32.652 29.762 0.092 0.000 1.700 277 H HN 0.880 nan 8.280 nan 0.000 0.542 278 D N 0.792 121.398 120.400 0.344 0.000 2.768 278 D HA 0.342 5.013 4.640 0.053 0.000 0.327 278 D C -0.920 175.437 176.300 0.095 0.000 1.302 278 D CA -0.903 53.271 54.000 0.291 0.000 0.897 278 D CB 1.489 42.452 40.800 0.272 0.000 1.420 278 D HN 0.661 nan 8.370 nan 0.000 0.494 279 R N -0.848 119.669 120.500 0.027 0.000 2.803 279 R HA 0.449 4.821 4.340 0.053 0.000 0.276 279 R C 0.049 176.351 176.300 0.003 0.000 0.978 279 R CA -0.829 55.197 56.100 -0.124 0.000 0.939 279 R CB 1.269 31.276 30.300 -0.488 0.000 1.179 279 R HN 0.571 nan 8.270 nan 0.000 0.472 280 N N 0.912 119.634 118.700 0.036 0.000 2.313 280 N HA -0.016 4.756 4.740 0.053 0.000 0.207 280 N C -0.773 174.931 175.510 0.324 0.000 1.141 280 N CA 0.074 53.250 53.050 0.209 0.000 0.830 280 N CB -0.096 38.500 38.487 0.182 0.000 1.008 280 N HN 0.485 nan 8.380 nan 0.000 0.481 281 Y N -3.681 116.682 120.300 0.105 0.000 2.615 281 Y HA 0.519 5.100 4.550 0.052 0.000 0.341 281 Y C 0.797 176.326 175.900 -0.617 0.000 1.089 281 Y CA -1.432 56.537 58.100 -0.219 0.000 1.049 281 Y CB 1.007 39.389 38.460 -0.131 0.000 1.296 281 Y HN -0.242 nan 8.280 nan 0.000 0.470 282 K N -0.009 119.938 120.400 -0.755 0.000 2.078 282 K HA 0.074 4.425 4.320 0.053 0.000 0.203 282 K C -0.658 175.810 176.600 -0.221 0.000 1.043 282 K CA 0.882 56.692 56.287 -0.795 0.000 0.960 282 K CB 0.017 32.092 32.500 -0.710 0.000 0.761 282 K HN 0.814 nan 8.250 nan 0.000 0.448 283 D N 2.021 122.407 120.400 -0.022 0.000 2.232 283 D HA 0.135 4.807 4.640 0.053 0.000 0.242 283 D C -0.147 176.251 176.300 0.163 0.000 1.093 283 D CA -0.318 53.707 54.000 0.041 0.000 0.845 283 D CB 1.433 42.238 40.800 0.008 0.000 1.124 283 D HN 0.066 nan 8.370 nan 0.000 0.467 284 I N 1.387 122.027 120.570 0.116 0.000 2.496 284 I HA 0.017 4.219 4.170 0.053 0.000 0.285 284 I C 1.029 177.204 176.117 0.097 0.000 1.080 284 I CA 0.100 61.492 61.300 0.155 0.000 1.404 284 I CB 0.643 38.693 38.000 0.083 0.000 1.403 284 I HN 0.111 nan 8.210 nan 0.000 0.539 285 S N 3.738 119.491 115.700 0.089 0.000 2.480 285 S HA 0.704 5.205 4.470 0.053 0.000 0.286 285 S C 0.343 174.967 174.600 0.040 0.000 1.180 285 S CA 0.416 58.634 58.200 0.030 0.000 1.075 285 S CB 0.996 64.183 63.200 -0.022 0.000 0.996 285 S HN 1.138 nan 8.310 nan 0.000 0.487 286 G N 3.768 112.589 108.800 0.035 0.000 2.681 286 G HA2 -0.197 3.795 3.960 0.053 0.000 0.220 286 G HA3 -0.197 3.795 3.960 0.053 0.000 0.220 286 G C -0.669 174.266 174.900 0.060 0.000 1.353 286 G CA -0.343 44.782 45.100 0.043 0.000 0.872 286 G HN 0.740 nan 8.290 nan 0.000 0.557 287 D N 1.163 121.606 120.400 0.072 0.000 2.451 287 D HA 0.302 4.974 4.640 0.053 0.000 0.254 287 D C -0.240 176.119 176.300 0.099 0.000 1.204 287 D CA -1.046 53.012 54.000 0.096 0.000 0.896 287 D CB 0.901 41.770 40.800 0.115 0.000 1.136 287 D HN 0.061 nan 8.370 nan 0.000 0.499 288 P HA -0.196 nan 4.420 nan 0.000 0.216 288 P C 1.790 179.134 177.300 0.074 0.000 1.157 288 P CA 0.786 63.934 63.100 0.079 0.000 0.880 288 P CB 0.014 31.769 31.700 0.092 0.000 0.791 289 L N -1.027 120.262 121.223 0.109 0.000 2.129 289 L HA -0.163 4.209 4.340 0.053 0.000 0.212 289 L C 1.548 178.546 176.870 0.214 0.000 1.087 289 L CA 1.819 56.746 54.840 0.144 0.000 0.757 289 L CB -0.439 41.729 42.059 0.182 0.000 0.896 289 L HN -0.029 nan 8.230 nan 0.000 0.434 290 N N -0.294 118.497 118.700 0.151 0.000 2.353 290 N HA -0.055 4.716 4.740 0.053 0.000 0.185 290 N C -0.071 175.466 175.510 0.044 0.000 1.098 290 N CA 0.192 53.303 53.050 0.103 0.000 0.872 290 N CB -0.110 38.433 38.487 0.095 0.000 0.970 290 N HN 0.398 nan 8.380 nan 0.000 0.467 291 D N 2.266 122.696 120.400 0.051 0.000 2.358 291 D HA 0.043 4.715 4.640 0.053 0.000 0.258 291 D C -1.669 174.632 176.300 0.002 0.000 1.223 291 D CA -1.290 52.735 54.000 0.042 0.000 0.886 291 D CB 1.500 42.340 40.800 0.067 0.000 1.120 291 D HN 0.131 nan 8.370 nan 0.000 0.482 292 P HA 0.115 nan 4.420 nan 0.000 0.262 292 P C 0.272 177.554 177.300 -0.030 0.000 1.304 292 P CA -0.078 62.991 63.100 -0.052 0.000 0.859 292 P CB 0.463 32.128 31.700 -0.058 0.000 1.310 293 N N 0.344 119.051 118.700 0.012 0.000 2.398 293 N HA 0.046 4.817 4.740 0.053 0.000 0.188 293 N C 0.642 176.145 175.510 -0.013 0.000 1.122 293 N CA 0.072 53.150 53.050 0.046 0.000 0.866 293 N CB -0.041 38.564 38.487 0.197 0.000 0.970 293 N HN 0.229 nan 8.380 nan 0.000 0.462 294 R N 1.930 122.376 120.500 -0.090 0.000 2.585 294 R HA 0.055 4.426 4.340 0.053 0.000 0.275 294 R C 0.704 176.970 176.300 -0.057 0.000 1.018 294 R CA 0.341 56.358 56.100 -0.138 0.000 1.072 294 R CB 0.508 30.587 30.300 -0.368 0.000 0.953 294 R HN 0.168 nan 8.270 nan 0.000 0.419 295 R N 1.088 121.585 120.500 -0.005 0.000 2.807 295 R HA 0.363 4.735 4.340 0.053 0.000 0.276 295 R C -1.089 175.220 176.300 0.016 0.000 0.979 295 R CA -0.759 55.351 56.100 0.016 0.000 0.928 295 R CB 1.199 31.504 30.300 0.009 0.000 1.191 295 R HN 0.331 nan 8.270 nan 0.000 0.471 296 T N 2.688 117.248 114.554 0.011 0.000 2.817 296 T HA 0.425 4.807 4.350 0.053 0.000 0.293 296 T C -0.084 174.472 174.700 -0.239 0.000 0.964 296 T CA -0.396 61.666 62.100 -0.064 0.000 1.085 296 T CB 0.570 69.467 68.868 0.048 0.000 0.921 296 T HN 0.329 nan 8.240 nan 0.000 0.502 297 R N 2.115 122.335 120.500 -0.468 0.000 2.837 297 R HA 0.733 5.104 4.340 0.053 0.000 0.271 297 R C -1.194 174.758 176.300 -0.581 0.000 0.993 297 R CA -0.987 54.778 56.100 -0.558 0.000 0.931 297 R CB 1.862 31.727 30.300 -0.726 0.000 1.206 297 R HN 0.423 nan 8.270 nan 0.000 0.474 298 L N 1.933 122.907 121.223 -0.416 0.000 2.408 298 L HA 0.488 4.860 4.340 0.053 0.000 0.268 298 L C -0.688 176.038 176.870 -0.241 0.000 0.986 298 L CA -0.783 53.780 54.840 -0.462 0.000 0.820 298 L CB 2.111 43.604 42.059 -0.943 0.000 1.303 298 L HN 0.677 nan 8.230 nan 0.000 0.411 299 Q N 1.656 121.409 119.800 -0.077 0.000 2.418 299 Q HA 0.453 4.824 4.340 0.053 0.000 0.282 299 Q C -1.409 174.645 176.000 0.090 0.000 1.044 299 Q CA -1.156 54.717 55.803 0.117 0.000 0.813 299 Q CB 2.922 31.795 28.738 0.224 0.000 1.428 299 Q HN 0.448 nan 8.270 nan 0.000 0.402 300 K N 1.029 121.534 120.400 0.174 0.000 2.382 300 K HA 0.263 4.614 4.320 0.053 0.000 0.275 300 K C -0.859 175.607 176.600 -0.224 0.000 1.009 300 K CA -0.338 55.926 56.287 -0.038 0.000 0.970 300 K CB 0.861 33.249 32.500 -0.186 0.000 0.934 300 K HN 0.479 nan 8.250 nan 0.000 0.479 301 V N 5.109 124.837 119.914 -0.311 0.000 2.465 301 V HA 0.203 4.355 4.120 0.053 0.000 0.279 301 V C -0.734 174.880 176.094 -0.800 0.000 1.045 301 V CA -0.499 61.520 62.300 -0.467 0.000 0.938 301 V CB 0.399 31.938 31.823 -0.474 0.000 0.986 301 V HN 0.613 nan 8.190 nan 0.000 0.467 302 Y N 2.116 122.069 120.300 -0.579 0.000 2.420 302 Y HA 0.494 5.074 4.550 0.050 0.000 0.334 302 Y C -0.318 175.135 175.900 -0.746 0.000 1.094 302 Y CA -0.514 57.288 58.100 -0.496 0.000 1.126 302 Y CB 1.495 39.758 38.460 -0.327 0.000 1.217 302 Y HN 0.605 nan 8.280 nan 0.000 0.462 303 W N 3.196 124.401 121.300 -0.158 0.000 2.391 303 W HA 0.382 5.073 4.660 0.051 0.000 0.311 303 W C -0.252 176.176 176.519 -0.152 0.000 1.087 303 W CA -0.688 56.495 57.345 -0.270 0.000 1.209 303 W CB 0.629 29.867 29.460 -0.370 0.000 1.273 303 W HN 0.433 nan 8.180 nan 0.000 0.482 304 N N 1.379 120.089 118.700 0.017 0.000 2.371 304 N HA 0.087 4.859 4.740 0.053 0.000 0.243 304 N C 1.082 176.642 175.510 0.085 0.000 1.287 304 N CA 0.409 53.463 53.050 0.007 0.000 0.911 304 N CB 0.941 39.395 38.487 -0.055 0.000 1.142 304 N HN 0.609 nan 8.380 nan 0.000 0.451 305 A N 0.965 123.821 122.820 0.060 0.000 1.940 305 A HA -0.216 4.135 4.320 0.053 0.000 0.219 305 A C 1.376 179.003 177.584 0.072 0.000 1.176 305 A CA 1.975 54.054 52.037 0.070 0.000 0.631 305 A CB -0.494 18.535 19.000 0.049 0.000 0.814 305 A HN 0.805 nan 8.150 nan 0.000 0.446 306 D N -1.915 118.522 120.400 0.062 0.000 2.378 306 D HA 0.210 4.882 4.640 0.053 0.000 0.227 306 D C 1.222 177.591 176.300 0.115 0.000 1.012 306 D CA 1.218 55.260 54.000 0.069 0.000 0.905 306 D CB -0.653 40.179 40.800 0.053 0.000 0.895 306 D HN 0.888 nan 8.370 nan 0.000 0.532 307 G N -0.294 108.598 108.800 0.153 0.000 2.195 307 G HA2 -0.264 3.728 3.960 0.053 0.000 0.246 307 G HA3 -0.264 3.728 3.960 0.053 0.000 0.246 307 G C 0.508 175.601 174.900 0.323 0.000 0.984 307 G CA 0.469 45.720 45.100 0.252 0.000 0.633 307 G HN 0.825 nan 8.290 nan 0.000 0.525 308 T N 0.404 115.041 114.554 0.138 0.000 2.904 308 T HA 0.630 5.011 4.350 0.053 0.000 0.290 308 T C -2.117 172.363 174.700 -0.368 0.000 1.018 308 T CA -1.122 60.858 62.100 -0.200 0.000 1.075 308 T CB 2.380 71.148 68.868 -0.166 0.000 0.986 308 T HN 0.213 nan 8.240 nan 0.000 0.523 309 P HA 0.288 nan 4.420 nan 0.000 0.278 309 P C -0.860 175.726 177.300 -1.189 0.000 1.238 309 P CA -0.581 61.638 63.100 -1.469 0.000 0.794 309 P CB 0.524 31.108 31.700 -1.860 0.000 0.955 310 N N 1.819 119.860 118.700 -1.097 0.000 2.483 310 N HA 0.243 5.015 4.740 0.053 0.000 0.267 310 N C -0.316 174.770 175.510 -0.707 0.000 0.998 310 N CA -0.433 52.178 53.050 -0.733 0.000 0.918 310 N CB 0.313 38.562 38.487 -0.396 0.000 1.215 310 N HN 0.104 nan 8.380 nan 0.000 0.500 311 F N 1.658 121.438 119.950 -0.285 0.000 2.754 311 F HA 0.287 4.845 4.527 0.052 0.000 0.297 311 F C 2.007 177.755 175.800 -0.087 0.000 1.122 311 F CA 0.448 58.258 58.000 -0.316 0.000 1.400 311 F CB -0.364 38.295 39.000 -0.569 0.000 1.117 311 F HN 0.648 nan 8.300 nan 0.000 0.587 312 G N 1.968 110.817 108.800 0.081 0.000 2.556 312 G HA2 -0.329 3.663 3.960 0.053 0.000 0.283 312 G HA3 -0.329 3.663 3.960 0.053 0.000 0.283 312 G C -0.044 174.947 174.900 0.151 0.000 1.177 312 G CA 0.239 45.373 45.100 0.057 0.000 0.978 312 G HN 0.537 nan 8.290 nan 0.000 0.554 313 I N -1.197 119.423 120.570 0.085 0.000 2.892 313 I HA 0.719 4.920 4.170 0.053 0.000 0.306 313 I C -2.581 173.488 176.117 -0.080 0.000 1.078 313 I CA -2.917 58.311 61.300 -0.119 0.000 1.032 313 I CB 2.623 40.498 38.000 -0.209 0.000 1.229 313 I HN 0.418 nan 8.210 nan 0.000 0.435 314 P HA 0.071 nan 4.420 nan 0.000 0.271 314 P C -0.050 177.235 177.300 -0.026 0.000 1.233 314 P CA 0.013 63.027 63.100 -0.143 0.000 0.764 314 P CB 0.987 32.491 31.700 -0.326 0.000 0.825 315 V N 1.447 121.423 119.914 0.103 0.000 3.003 315 V HA 0.578 4.730 4.120 0.053 0.000 0.305 315 V C 0.587 176.703 176.094 0.036 0.000 1.078 315 V CA -1.035 61.297 62.300 0.052 0.000 1.083 315 V CB -0.027 31.853 31.823 0.094 0.000 1.039 315 V HN 0.665 nan 8.190 nan 0.000 0.481 316 A N 2.122 124.947 122.820 0.008 0.000 2.555 316 A HA 0.170 4.521 4.320 0.053 0.000 0.233 316 A C 0.437 178.046 177.584 0.042 0.000 1.060 316 A CA 0.003 52.048 52.037 0.013 0.000 0.759 316 A CB -0.462 18.543 19.000 0.009 0.000 0.995 316 A HN 1.017 nan 8.150 nan 0.000 0.506 317 D N 0.066 120.491 120.400 0.041 0.000 2.362 317 D HA 0.429 5.101 4.640 0.053 0.000 0.238 317 D C 1.127 177.461 176.300 0.056 0.000 1.212 317 D CA 1.889 55.918 54.000 0.049 0.000 0.902 317 D CB 0.649 41.477 40.800 0.047 0.000 1.180 317 D HN 1.211 nan 8.370 nan 0.000 0.445 318 G N -0.777 108.057 108.800 0.058 0.000 2.484 318 G HA2 -0.210 3.782 3.960 0.053 0.000 0.225 318 G HA3 -0.210 3.782 3.960 0.053 0.000 0.225 318 G C -0.420 174.525 174.900 0.076 0.000 1.250 318 G CA -0.228 44.910 45.100 0.064 0.000 0.926 318 G HN 0.522 nan 8.290 nan 0.000 0.581 319 V N 2.117 122.079 119.914 0.079 0.000 2.715 319 V HA 0.469 4.620 4.120 0.053 0.000 0.299 319 V C 1.532 177.683 176.094 0.095 0.000 1.054 319 V CA 0.512 62.862 62.300 0.084 0.000 1.077 319 V CB 0.931 32.799 31.823 0.076 0.000 0.972 319 V HN 1.385 nan 8.190 nan 0.000 0.484 320 T N 4.233 118.851 114.554 0.107 0.000 2.899 320 T HA 0.392 4.773 4.350 0.053 0.000 0.295 320 T C -2.088 172.669 174.700 0.095 0.000 1.033 320 T CA -1.218 60.957 62.100 0.124 0.000 1.084 320 T CB 1.135 70.113 68.868 0.184 0.000 0.979 320 T HN 0.602 nan 8.240 nan 0.000 0.532 321 P HA 0.471 nan 4.420 nan 0.000 0.279 321 P C -0.506 176.829 177.300 0.058 0.000 1.276 321 P CA -0.639 62.507 63.100 0.077 0.000 0.801 321 P CB 0.864 32.586 31.700 0.036 0.000 1.127 322 V N -2.465 117.465 119.914 0.027 0.000 3.126 322 V HA 0.714 4.865 4.120 0.053 0.000 0.314 322 V C -0.319 175.685 176.094 -0.149 0.000 1.138 322 V CA -1.210 61.041 62.300 -0.081 0.000 1.034 322 V CB 1.979 33.681 31.823 -0.202 0.000 1.075 322 V HN 0.400 nan 8.190 nan 0.000 0.442 323 R N 0.718 121.104 120.500 -0.189 0.000 2.664 323 R HA 0.705 5.077 4.340 0.053 0.000 0.286 323 R C -1.823 174.412 176.300 -0.109 0.000 0.967 323 R CA -0.367 55.701 56.100 -0.052 0.000 0.933 323 R CB 2.096 32.349 30.300 -0.078 0.000 1.146 323 R HN 0.681 nan 8.270 nan 0.000 0.468 324 F N 0.763 120.963 119.950 0.418 0.000 2.477 324 F HA 0.288 4.824 4.527 0.014 0.000 0.335 324 F C 0.372 176.376 175.800 0.340 0.000 1.130 324 F CA -0.619 57.595 58.000 0.356 0.000 0.948 324 F CB 1.979 41.093 39.000 0.190 0.000 1.154 324 F HN 0.451 nan 8.300 nan 0.000 0.439 325 S N 0.767 116.695 115.700 0.381 0.000 2.638 325 S HA 0.612 5.114 4.470 0.053 0.000 0.298 325 S C -0.167 174.613 174.600 0.301 0.000 1.111 325 S CA -0.898 57.302 58.200 0.001 0.000 1.027 325 S CB 1.725 64.703 63.200 -0.369 0.000 1.064 325 S HN 0.561 nan 8.310 nan 0.000 0.525 326 S N 0.476 116.269 115.700 0.154 0.000 2.565 326 S HA 0.184 4.686 4.470 0.053 0.000 0.276 326 S C 0.705 175.354 174.600 0.081 0.000 1.326 326 S CA -0.533 57.712 58.200 0.076 0.000 1.045 326 S CB 0.014 63.245 63.200 0.051 0.000 0.918 326 S HN 0.781 nan 8.310 nan 0.000 0.505 327 Y N 5.062 125.275 120.300 -0.145 0.000 2.097 327 Y HA -0.192 4.388 4.550 0.050 0.000 0.282 327 Y C 2.068 177.960 175.900 -0.014 0.000 1.152 327 Y CA 2.589 60.659 58.100 -0.049 0.000 1.136 327 Y CB -0.214 38.116 38.460 -0.216 0.000 0.975 327 Y HN 0.875 nan 8.280 nan 0.000 0.498 328 N N -1.765 116.973 118.700 0.064 0.000 2.422 328 N HA -0.079 4.693 4.740 0.053 0.000 0.181 328 N C -0.991 174.237 175.510 -0.471 0.000 1.080 328 N CA 0.545 53.495 53.050 -0.167 0.000 0.893 328 N CB -0.512 37.942 38.487 -0.055 0.000 0.973 328 N HN 0.400 nan 8.380 nan 0.000 0.456 329 Y N 0.100 120.372 120.300 -0.047 0.000 2.662 329 Y HA 0.425 5.005 4.550 0.049 0.000 0.358 329 Y C -1.870 173.967 175.900 -0.105 0.000 1.041 329 Y CA -2.068 55.980 58.100 -0.087 0.000 1.184 329 Y CB 2.078 40.462 38.460 -0.126 0.000 1.114 329 Y HN -0.050 nan 8.280 nan 0.000 0.650 330 P HA -0.131 nan 4.420 nan 0.000 0.225 330 P C 0.868 178.112 177.300 -0.093 0.000 1.148 330 P CA 1.418 64.485 63.100 -0.054 0.000 0.779 330 P CB 0.356 32.008 31.700 -0.081 0.000 0.780 331 D N -1.443 118.941 120.400 -0.028 0.000 2.348 331 D HA -0.037 4.634 4.640 0.053 0.000 0.211 331 D C 0.573 176.875 176.300 0.003 0.000 0.998 331 D CA 0.248 54.261 54.000 0.021 0.000 0.873 331 D CB -0.090 40.753 40.800 0.072 0.000 0.925 331 D HN 0.163 nan 8.370 nan 0.000 0.524 332 R N -0.044 120.412 120.500 -0.073 0.000 2.312 332 R HA 0.434 4.806 4.340 0.053 0.000 0.311 332 R C -1.020 175.200 176.300 -0.134 0.000 1.004 332 R CA -0.554 55.526 56.100 -0.032 0.000 0.902 332 R CB 1.082 31.344 30.300 -0.063 0.000 1.073 332 R HN 0.013 nan 8.270 nan 0.000 0.457 333 Y N 1.660 122.022 120.300 0.103 0.000 2.446 333 Y HA 0.360 4.939 4.550 0.048 0.000 0.338 333 Y C 0.688 176.683 175.900 0.158 0.000 1.055 333 Y CA -0.972 57.224 58.100 0.159 0.000 1.101 333 Y CB 1.334 39.860 38.460 0.110 0.000 1.221 333 Y HN 0.354 nan 8.280 nan 0.000 0.460 334 I N 4.519 125.297 120.570 0.348 0.000 2.668 334 I HA 0.084 4.286 4.170 0.053 0.000 0.285 334 I C -0.216 176.119 176.117 0.364 0.000 1.168 334 I CA 0.428 61.864 61.300 0.227 0.000 1.424 334 I CB 0.061 38.062 38.000 0.001 0.000 1.377 334 I HN 0.622 nan 8.210 nan 0.000 0.560 335 R N 4.174 124.845 120.500 0.284 0.000 2.710 335 R HA 0.554 4.925 4.340 0.053 0.000 0.270 335 R C -1.225 175.239 176.300 0.273 0.000 1.021 335 R CA -1.094 55.182 56.100 0.293 0.000 0.889 335 R CB 0.755 31.133 30.300 0.131 0.000 1.243 335 R HN 0.632 nan 8.270 nan 0.000 0.464 336 H N -1.129 118.075 119.070 0.222 0.000 2.479 336 H HA 0.675 5.261 4.556 0.050 0.000 0.335 336 H C -1.308 174.083 175.328 0.105 0.000 1.142 336 H CA -0.803 55.329 56.048 0.140 0.000 1.234 336 H CB 1.862 31.704 29.762 0.134 0.000 1.503 336 H HN 0.672 nan 8.280 nan 0.000 0.510 337 W N 3.651 124.937 121.300 -0.024 0.000 3.211 337 W HA 0.206 4.896 4.660 0.050 0.000 0.335 337 W C -1.087 175.386 176.519 -0.078 0.000 1.113 337 W CA -0.672 56.607 57.345 -0.109 0.000 1.235 337 W CB 1.353 30.754 29.460 -0.098 0.000 1.365 337 W HN 0.940 nan 8.180 nan 0.000 0.476 338 D N 5.729 125.830 120.400 -0.498 0.000 2.751 338 D HA -0.293 4.378 4.640 0.053 0.000 0.233 338 D C 0.562 176.942 176.300 0.134 0.000 1.149 338 D CA 2.042 55.932 54.000 -0.183 0.000 0.682 338 D CB -1.541 39.350 40.800 0.151 0.000 1.068 338 D HN 0.534 nan 8.370 nan 0.000 0.429 339 F N -3.815 116.226 119.950 0.151 0.000 2.825 339 F HA -0.333 4.224 4.527 0.050 0.000 0.358 339 F C 1.217 177.201 175.800 0.307 0.000 0.639 339 F CA 1.036 59.179 58.000 0.239 0.000 1.153 339 F CB -1.429 37.718 39.000 0.245 0.000 1.610 339 F HN 0.106 nan 8.300 nan 0.000 0.305 340 R N 1.768 122.344 120.500 0.127 0.000 2.297 340 R HA 0.740 5.112 4.340 0.053 0.000 0.308 340 R C -0.159 176.073 176.300 -0.114 0.000 1.029 340 R CA 0.329 56.180 56.100 -0.414 0.000 0.929 340 R CB 0.925 30.847 30.300 -0.630 0.000 1.046 340 R HN 0.202 nan 8.270 nan 0.000 0.461 341 A N 5.296 128.029 122.820 -0.145 0.000 2.354 341 A HA 0.631 4.982 4.320 0.053 0.000 0.269 341 A C -0.414 177.152 177.584 -0.030 0.000 1.109 341 A CA -0.426 51.611 52.037 0.000 0.000 0.800 341 A CB 0.273 19.267 19.000 -0.010 0.000 1.045 341 A HN 0.932 nan 8.150 nan 0.000 0.489 342 R N 1.023 121.542 120.500 0.032 0.000 2.766 342 R HA 0.714 5.086 4.340 0.053 0.000 0.270 342 R C -1.151 175.178 176.300 0.049 0.000 1.035 342 R CA -0.797 55.316 56.100 0.022 0.000 0.911 342 R CB 0.871 31.167 30.300 -0.006 0.000 1.243 342 R HN 0.820 nan 8.270 nan 0.000 0.460 343 I N -1.929 118.652 120.570 0.018 0.000 2.525 343 I HA 0.702 4.903 4.170 0.053 0.000 0.301 343 I C -0.708 175.383 176.117 -0.043 0.000 0.992 343 I CA -0.528 60.777 61.300 0.008 0.000 1.162 343 I CB 1.957 39.920 38.000 -0.061 0.000 1.332 343 I HN 0.828 nan 8.210 nan 0.000 0.458 344 E N 3.536 123.743 120.200 0.011 0.000 2.380 344 E HA 0.675 5.057 4.350 0.053 0.000 0.281 344 E C -1.611 175.027 176.600 0.064 0.000 0.999 344 E CA -0.868 55.525 56.400 -0.012 0.000 0.800 344 E CB 2.157 31.842 29.700 -0.024 0.000 1.228 344 E HN 0.964 nan 8.360 nan 0.000 0.436 345 A N 2.742 125.582 122.820 0.034 0.000 2.286 345 A HA 0.526 4.877 4.320 0.053 0.000 0.286 345 A C -0.199 177.421 177.584 0.061 0.000 1.097 345 A CA -0.196 51.897 52.037 0.092 0.000 0.821 345 A CB 0.308 19.343 19.000 0.058 0.000 1.076 345 A HN 0.810 nan 8.150 nan 0.000 0.490 346 N N -0.741 118.007 118.700 0.080 0.000 2.727 346 N HA -0.124 4.647 4.740 0.053 0.000 0.251 346 N C -0.517 174.983 175.510 -0.016 0.000 1.040 346 N CA 0.927 53.990 53.050 0.022 0.000 0.712 346 N CB -1.650 36.843 38.487 0.011 0.000 0.912 346 N HN 0.480 nan 8.380 nan 0.000 0.545 347 V N 0.607 120.502 119.914 -0.031 0.000 2.421 347 V HA 0.031 4.182 4.120 0.053 0.000 0.271 347 V C 1.807 177.850 176.094 -0.085 0.000 1.031 347 V CA 0.352 62.619 62.300 -0.055 0.000 1.032 347 V CB 0.983 32.762 31.823 -0.074 0.000 1.009 347 V HN 0.412 nan 8.190 nan 0.000 0.477 348 T N 3.374 117.896 114.554 -0.054 0.000 2.809 348 T HA -0.086 4.296 4.350 0.053 0.000 0.260 348 T C 1.222 175.875 174.700 -0.078 0.000 1.039 348 T CA 0.913 62.975 62.100 -0.064 0.000 1.141 348 T CB -0.208 68.641 68.868 -0.032 0.000 0.869 348 T HN 0.561 nan 8.240 nan 0.000 0.437 349 N N 2.124 120.795 118.700 -0.047 0.000 2.819 349 N HA 0.132 4.903 4.740 0.053 0.000 0.284 349 N C 0.864 176.289 175.510 -0.141 0.000 1.196 349 N CA -0.235 52.763 53.050 -0.085 0.000 1.114 349 N CB 0.029 38.476 38.487 -0.067 0.000 1.437 349 N HN 0.070 nan 8.380 nan 0.000 0.518 350 L N 2.933 124.056 121.223 -0.168 0.000 2.021 350 L HA -0.222 4.150 4.340 0.053 0.000 0.215 350 L C 1.922 178.643 176.870 -0.248 0.000 1.074 350 L CA 2.174 56.875 54.840 -0.231 0.000 0.760 350 L CB -0.720 41.195 42.059 -0.240 0.000 0.889 350 L HN 0.496 nan 8.230 nan 0.000 0.433 351 A N -1.273 121.421 122.820 -0.210 0.000 2.070 351 A HA -0.197 4.155 4.320 0.053 0.000 0.220 351 A C 1.847 179.273 177.584 -0.264 0.000 1.159 351 A CA 1.546 53.453 52.037 -0.218 0.000 0.656 351 A CB -0.797 18.098 19.000 -0.174 0.000 0.800 351 A HN 0.568 nan 8.150 nan 0.000 0.453 352 D N 0.203 120.420 120.400 -0.306 0.000 2.265 352 D HA -0.100 4.571 4.640 0.053 0.000 0.208 352 D C 1.756 177.877 176.300 -0.297 0.000 0.977 352 D CA 1.618 55.313 54.000 -0.507 0.000 0.871 352 D CB -0.122 40.380 40.800 -0.496 0.000 0.925 352 D HN 0.606 nan 8.370 nan 0.000 0.485 353 S N -1.211 114.357 115.700 -0.220 0.000 2.602 353 S HA 0.220 4.722 4.470 0.053 0.000 0.240 353 S C 0.378 174.898 174.600 -0.132 0.000 0.992 353 S CA -0.624 57.555 58.200 -0.035 0.000 0.971 353 S CB 0.389 63.568 63.200 -0.036 0.000 0.855 353 S HN 0.013 nan 8.310 nan 0.000 0.481 354 Q N 0.543 120.085 119.800 -0.429 0.000 2.312 354 Q HA 0.681 5.052 4.340 0.053 0.000 0.263 354 Q C -1.700 173.897 176.000 -0.671 0.000 0.995 354 Q CA -0.467 55.126 55.803 -0.349 0.000 0.853 354 Q CB 1.629 30.220 28.738 -0.245 0.000 1.300 354 Q HN 0.460 nan 8.270 nan 0.000 0.448 355 F N 0.746 120.762 119.950 0.109 0.000 2.591 355 F HA 0.443 5.006 4.527 0.059 0.000 0.309 355 F C -0.426 175.470 175.800 0.160 0.000 1.098 355 F CA -1.036 57.061 58.000 0.163 0.000 0.937 355 F CB 1.734 40.893 39.000 0.265 0.000 1.250 355 F HN 0.411 nan 8.300 nan 0.000 0.447 356 R N 1.299 121.977 120.500 0.298 0.000 2.460 356 R HA 0.810 5.182 4.340 0.053 0.000 0.303 356 R C -1.822 174.650 176.300 0.286 0.000 0.968 356 R CA -0.766 55.481 56.100 0.244 0.000 0.889 356 R CB 1.539 31.932 30.300 0.154 0.000 1.123 356 R HN 0.428 nan 8.270 nan 0.000 0.455 357 V N 4.935 125.020 119.914 0.284 0.000 2.427 357 V HA 0.220 4.372 4.120 0.053 0.000 0.268 357 V C 0.460 176.692 176.094 0.230 0.000 1.046 357 V CA -0.335 62.137 62.300 0.288 0.000 0.970 357 V CB 0.686 32.700 31.823 0.319 0.000 1.001 357 V HN 0.677 nan 8.190 nan 0.000 0.476 358 V N 2.132 122.188 119.914 0.238 0.000 3.046 358 V HA 0.759 4.911 4.120 0.053 0.000 0.316 358 V C 0.362 176.559 176.094 0.171 0.000 1.104 358 V CA -0.662 61.761 62.300 0.205 0.000 1.006 358 V CB 1.814 33.786 31.823 0.249 0.000 1.058 358 V HN 0.837 nan 8.190 nan 0.000 0.440 359 T N 0.577 115.208 114.554 0.128 0.000 2.934 359 T HA 0.366 4.748 4.350 0.053 0.000 0.306 359 T C 0.710 175.449 174.700 0.064 0.000 1.042 359 T CA 0.331 62.483 62.100 0.087 0.000 1.145 359 T CB -0.045 68.859 68.868 0.060 0.000 0.982 359 T HN 1.873 nan 8.240 nan 0.000 0.544 360 G N 2.525 111.344 108.800 0.031 0.000 2.414 360 G HA2 0.249 4.241 3.960 0.053 0.000 0.236 360 G HA3 0.249 4.241 3.960 0.053 0.000 0.236 360 G C 0.947 175.793 174.900 -0.089 0.000 1.293 360 G CA -0.762 44.323 45.100 -0.026 0.000 0.869 360 G HN 0.884 nan 8.290 nan 0.000 0.556 361 L N 1.743 122.885 121.223 -0.135 0.000 2.275 361 L HA -0.054 4.317 4.340 0.053 0.000 0.215 361 L C 2.716 179.484 176.870 -0.169 0.000 1.119 361 L CA 1.307 56.053 54.840 -0.157 0.000 0.790 361 L CB -0.087 41.846 42.059 -0.210 0.000 0.919 361 L HN 0.642 nan 8.230 nan 0.000 0.443 362 A N -0.460 122.201 122.820 -0.266 0.000 2.423 362 A HA 0.476 4.828 4.320 0.053 0.000 0.246 362 A C 1.260 178.611 177.584 -0.389 0.000 1.278 362 A CA 0.428 52.247 52.037 -0.364 0.000 0.903 362 A CB -0.308 18.335 19.000 -0.596 0.000 0.997 362 A HN 0.417 nan 8.150 nan 0.000 0.510 363 G N -0.618 108.028 108.800 -0.257 0.000 2.601 363 G HA2 -0.046 3.945 3.960 0.053 0.000 0.252 363 G HA3 -0.046 3.945 3.960 0.053 0.000 0.252 363 G C 0.600 175.389 174.900 -0.185 0.000 1.294 363 G CA 0.137 45.136 45.100 -0.168 0.000 0.912 363 G HN 1.425 nan 8.290 nan 0.000 0.574 364 S N -1.380 114.267 115.700 -0.088 0.000 3.561 364 S HA 0.090 4.592 4.470 0.053 0.000 0.318 364 S C 2.661 177.254 174.600 -0.012 0.000 1.181 364 S CA 2.004 60.184 58.200 -0.033 0.000 0.916 364 S CB -1.489 61.714 63.200 0.005 0.000 0.966 364 S HN 2.926 nan 8.310 nan 0.000 0.550 365 G N -0.108 108.683 108.800 -0.015 0.000 2.162 365 G HA2 -0.327 3.664 3.960 0.053 0.000 0.260 365 G HA3 -0.327 3.664 3.960 0.053 0.000 0.260 365 G C 0.232 175.148 174.900 0.027 0.000 0.976 365 G CA 0.979 46.088 45.100 0.016 0.000 0.655 365 G HN 1.656 nan 8.290 nan 0.000 0.533 366 T N -0.997 113.549 114.554 -0.014 0.000 2.726 366 T HA 0.656 5.038 4.350 0.053 0.000 0.294 366 T C 0.508 175.245 174.700 0.061 0.000 1.013 366 T CA 0.222 62.332 62.100 0.016 0.000 0.996 366 T CB 1.713 70.523 68.868 -0.096 0.000 1.016 366 T HN 1.475 nan 8.240 nan 0.000 0.529 367 I N -2.306 118.347 120.570 0.139 0.000 2.846 367 I HA 0.828 5.029 4.170 0.053 0.000 0.307 367 I C -0.482 175.760 176.117 0.208 0.000 1.053 367 I CA -0.999 60.408 61.300 0.179 0.000 1.050 367 I CB 2.279 40.423 38.000 0.240 0.000 1.239 367 I HN 0.623 nan 8.210 nan 0.000 0.439 368 S N 3.445 119.268 115.700 0.206 0.000 2.599 368 S HA 0.751 5.252 4.470 0.053 0.000 0.294 368 S C -0.802 173.980 174.600 0.304 0.000 1.094 368 S CA -0.677 57.676 58.200 0.255 0.000 0.931 368 S CB 1.657 64.957 63.200 0.167 0.000 1.093 368 S HN 0.566 nan 8.310 nan 0.000 0.488 369 L N 2.073 123.484 121.223 0.313 0.000 2.324 369 L HA 0.464 4.836 4.340 0.053 0.000 0.274 369 L C 0.087 177.186 176.870 0.381 0.000 1.012 369 L CA -0.270 54.716 54.840 0.242 0.000 0.859 369 L CB 1.061 43.038 42.059 -0.137 0.000 1.224 369 L HN 0.631 nan 8.230 nan 0.000 0.429 370 E N 2.082 122.464 120.200 0.303 0.000 2.283 370 E HA 0.165 4.547 4.350 0.053 0.000 0.278 370 E C -0.170 176.518 176.600 0.146 0.000 1.027 370 E CA -0.308 56.065 56.400 -0.046 0.000 0.843 370 E CB 1.414 31.002 29.700 -0.186 0.000 1.062 370 E HN 0.464 nan 8.360 nan 0.000 0.401 371 S N 2.910 118.662 115.700 0.088 0.000 2.549 371 S HA 0.138 4.639 4.470 0.053 0.000 0.286 371 S C 0.909 175.465 174.600 -0.073 0.000 1.314 371 S CA 0.291 58.498 58.200 0.012 0.000 1.062 371 S CB 1.118 64.361 63.200 0.072 0.000 0.865 371 S HN 0.616 nan 8.310 nan 0.000 0.498 372 A N 4.501 127.216 122.820 -0.174 0.000 1.929 372 A HA -0.044 4.307 4.320 0.053 0.000 0.216 372 A C 1.805 179.310 177.584 -0.132 0.000 1.176 372 A CA 1.360 53.320 52.037 -0.128 0.000 0.628 372 A CB -0.599 18.308 19.000 -0.155 0.000 0.816 372 A HN 0.952 nan 8.150 nan 0.000 0.444 373 N N -2.080 116.544 118.700 -0.128 0.000 2.373 373 N HA 0.025 4.797 4.740 0.053 0.000 0.181 373 N C -0.515 174.692 175.510 -0.506 0.000 1.082 373 N CA 0.357 53.257 53.050 -0.250 0.000 0.885 373 N CB -0.292 38.063 38.487 -0.220 0.000 0.977 373 N HN 0.450 nan 8.380 nan 0.000 0.462 374 Y N 0.608 120.794 120.300 -0.189 0.000 2.658 374 Y HA 0.493 5.073 4.550 0.050 0.000 0.362 374 Y C -2.447 173.376 175.900 -0.129 0.000 1.017 374 Y CA -2.532 55.376 58.100 -0.320 0.000 1.134 374 Y CB 1.227 39.252 38.460 -0.725 0.000 1.144 374 Y HN -0.074 nan 8.280 nan 0.000 0.655 375 P HA 0.087 nan 4.420 nan 0.000 0.267 375 P C 1.021 178.399 177.300 0.131 0.000 1.200 375 P CA 1.506 64.615 63.100 0.016 0.000 0.772 375 P CB 0.836 32.532 31.700 -0.006 0.000 0.855 376 G N 0.153 108.967 108.800 0.023 0.000 2.179 376 G HA2 -0.251 3.740 3.960 0.053 0.000 0.260 376 G HA3 -0.251 3.740 3.960 0.053 0.000 0.260 376 G C -0.391 174.588 174.900 0.132 0.000 0.977 376 G CA -0.205 44.962 45.100 0.112 0.000 0.641 376 G HN 0.420 nan 8.290 nan 0.000 0.533 377 Y N -0.490 119.726 120.300 -0.141 0.000 2.387 377 Y HA 0.759 5.339 4.550 0.049 0.000 0.336 377 Y C 0.172 175.997 175.900 -0.125 0.000 1.067 377 Y CA -1.437 56.674 58.100 0.017 0.000 1.114 377 Y CB 1.334 39.834 38.460 0.066 0.000 1.208 377 Y HN 0.157 nan 8.280 nan 0.000 0.458 378 Y N 0.799 121.370 120.300 0.452 0.000 2.553 378 Y HA 0.456 5.032 4.550 0.043 0.000 0.347 378 Y C -0.700 175.365 175.900 0.275 0.000 1.019 378 Y CA -1.366 56.957 58.100 0.371 0.000 1.032 378 Y CB 1.349 40.033 38.460 0.373 0.000 1.284 378 Y HN 0.344 nan 8.280 nan 0.000 0.466 379 L N 3.980 125.396 121.223 0.321 0.000 2.534 379 L HA 0.236 4.607 4.340 0.053 0.000 0.271 379 L C -0.242 176.745 176.870 0.195 0.000 1.178 379 L CA 0.313 55.245 54.840 0.154 0.000 0.907 379 L CB -0.069 41.900 42.059 -0.150 0.000 1.164 379 L HN 0.664 nan 8.230 nan 0.000 0.482 380 R N 1.354 121.940 120.500 0.143 0.000 2.698 380 R HA 0.546 4.918 4.340 0.053 0.000 0.275 380 R C -1.002 175.356 176.300 0.095 0.000 1.001 380 R CA -1.033 55.048 56.100 -0.033 0.000 0.896 380 R CB 0.906 30.941 30.300 -0.441 0.000 1.218 380 R HN 0.553 nan 8.270 nan 0.000 0.462 381 H N -0.511 118.600 119.070 0.067 0.000 2.483 381 H HA 0.716 5.301 4.556 0.048 0.000 0.338 381 H C -0.982 174.364 175.328 0.030 0.000 1.152 381 H CA -0.964 55.150 56.048 0.110 0.000 1.264 381 H CB 1.640 31.464 29.762 0.102 0.000 1.510 381 H HN 0.865 nan 8.280 nan 0.000 0.530 382 K N 1.430 121.933 120.400 0.171 0.000 2.565 382 K HA 0.311 4.662 4.320 0.053 0.000 0.251 382 K C -1.130 175.485 176.600 0.025 0.000 0.956 382 K CA -0.968 55.328 56.287 0.014 0.000 0.809 382 K CB 0.781 33.234 32.500 -0.078 0.000 1.267 382 K HN 0.930 nan 8.250 nan 0.000 0.438 383 N N 2.054 120.656 118.700 -0.164 0.000 2.727 383 N HA -0.272 4.499 4.740 0.053 0.000 0.249 383 N C -0.981 174.399 175.510 -0.217 0.000 1.048 383 N CA 1.101 53.971 53.050 -0.301 0.000 0.714 383 N CB -1.326 37.104 38.487 -0.096 0.000 0.959 383 N HN 0.829 nan 8.380 nan 0.000 0.544 384 Y N -3.911 116.391 120.300 0.004 0.000 4.916 384 Y HA -0.315 4.265 4.550 0.050 0.000 0.247 384 Y C 0.497 176.433 175.900 0.059 0.000 0.962 384 Y CA 1.118 59.194 58.100 -0.041 0.000 1.933 384 Y CB -2.054 36.344 38.460 -0.103 0.000 1.451 384 Y HN 0.418 nan 8.280 nan 0.000 0.539 385 E N 0.225 120.576 120.200 0.252 0.000 2.277 385 E HA 0.563 4.945 4.350 0.053 0.000 0.274 385 E C -0.351 176.415 176.600 0.276 0.000 1.022 385 E CA -0.707 55.832 56.400 0.232 0.000 0.853 385 E CB 1.889 31.767 29.700 0.296 0.000 1.086 385 E HN -0.024 nan 8.360 nan 0.000 0.397 386 V N 2.706 122.678 119.914 0.096 0.000 2.435 386 V HA 0.365 4.517 4.120 0.053 0.000 0.290 386 V C -0.898 175.171 176.094 -0.042 0.000 1.030 386 V CA -0.640 61.736 62.300 0.126 0.000 0.881 386 V CB 0.372 32.236 31.823 0.069 0.000 0.983 386 V HN 0.618 nan 8.190 nan 0.000 0.445 387 W N 2.131 123.496 121.300 0.108 0.000 2.992 387 W HA 0.720 5.410 4.660 0.050 0.000 0.342 387 W C -0.850 175.759 176.519 0.150 0.000 1.176 387 W CA -0.794 56.633 57.345 0.137 0.000 1.118 387 W CB 1.853 31.384 29.460 0.118 0.000 1.457 387 W HN 0.224 nan 8.180 nan 0.000 0.573 388 V N 2.346 122.538 119.914 0.463 0.000 2.334 388 V HA 0.375 4.527 4.120 0.053 0.000 0.281 388 V C -0.357 175.982 176.094 0.408 0.000 1.016 388 V CA -0.741 61.779 62.300 0.366 0.000 0.832 388 V CB 0.624 32.532 31.823 0.141 0.000 0.999 388 V HN 0.478 nan 8.190 nan 0.000 0.439 389 E N 2.973 123.397 120.200 0.373 0.000 2.369 389 E HA 0.419 4.800 4.350 0.053 0.000 0.270 389 E C -0.932 175.640 176.600 -0.048 0.000 0.909 389 E CA -1.112 55.384 56.400 0.160 0.000 0.775 389 E CB 2.948 32.756 29.700 0.180 0.000 1.270 389 E HN 0.464 nan 8.360 nan 0.000 0.445 390 K N 1.876 121.797 120.400 -0.799 0.000 2.368 390 K HA 0.049 4.401 4.320 0.053 0.000 0.282 390 K C -0.101 175.961 176.600 -0.896 0.000 1.035 390 K CA -0.301 55.333 56.287 -1.088 0.000 0.973 390 K CB 0.427 32.173 32.500 -1.256 0.000 0.957 390 K HN 0.335 nan 8.250 nan 0.000 0.474 391 N N 3.481 121.623 118.700 -0.930 0.000 2.438 391 N HA -0.081 4.691 4.740 0.053 0.000 0.267 391 N C -0.099 174.939 175.510 -0.786 0.000 1.222 391 N CA -0.036 52.134 53.050 -1.467 0.000 0.930 391 N CB 0.756 38.838 38.487 -0.674 0.000 1.083 391 N HN 0.578 nan 8.380 nan 0.000 0.476 392 D N 2.515 122.473 120.400 -0.736 0.000 2.339 392 D HA 0.128 4.800 4.640 0.053 0.000 0.217 392 D C 1.152 177.312 176.300 -0.234 0.000 1.050 392 D CA 0.504 54.286 54.000 -0.363 0.000 0.856 392 D CB -0.390 40.252 40.800 -0.263 0.000 0.922 392 D HN 0.655 nan 8.370 nan 0.000 0.518 393 G N 0.407 109.063 108.800 -0.240 0.000 2.176 393 G HA2 -0.288 3.704 3.960 0.053 0.000 0.253 393 G HA3 -0.288 3.704 3.960 0.053 0.000 0.253 393 G C 0.394 175.253 174.900 -0.068 0.000 0.979 393 G CA 0.435 45.459 45.100 -0.127 0.000 0.641 393 G HN 0.835 nan 8.290 nan 0.000 0.530 394 S N -0.101 115.568 115.700 -0.051 0.000 2.592 394 S HA 0.671 5.173 4.470 0.053 0.000 0.271 394 S C 1.447 176.064 174.600 0.027 0.000 1.326 394 S CA 0.748 58.944 58.200 -0.008 0.000 1.024 394 S CB 1.863 65.063 63.200 0.000 0.000 0.921 394 S HN 0.522 nan 8.310 nan 0.000 0.527 395 S N 1.995 117.702 115.700 0.011 0.000 2.368 395 S HA -0.092 4.409 4.470 0.053 0.000 0.225 395 S C 2.301 176.912 174.600 0.019 0.000 1.030 395 S CA 1.224 59.432 58.200 0.013 0.000 0.999 395 S CB -1.047 62.156 63.200 0.005 0.000 0.844 395 S HN 0.933 nan 8.310 nan 0.000 0.459 396 A N 0.968 123.797 122.820 0.015 0.000 1.892 396 A HA -0.156 4.195 4.320 0.053 0.000 0.218 396 A C 1.908 179.477 177.584 -0.026 0.000 1.188 396 A CA 1.760 53.794 52.037 -0.004 0.000 0.631 396 A CB -0.975 18.020 19.000 -0.009 0.000 0.822 396 A HN 0.518 nan 8.150 nan 0.000 0.447 397 F N 0.735 120.618 119.950 -0.111 0.000 2.102 397 F HA -0.178 4.382 4.527 0.054 0.000 0.298 397 F C 2.162 177.868 175.800 -0.155 0.000 1.105 397 F CA 2.314 60.231 58.000 -0.138 0.000 1.239 397 F CB -0.250 38.670 39.000 -0.133 0.000 0.991 397 F HN 0.147 nan 8.300 nan 0.000 0.474 398 K N 0.145 120.610 120.400 0.110 0.000 2.063 398 K HA -0.192 4.159 4.320 0.053 0.000 0.208 398 K C 1.753 178.269 176.600 -0.141 0.000 1.048 398 K CA 1.637 57.914 56.287 -0.017 0.000 0.928 398 K CB -0.342 32.153 32.500 -0.010 0.000 0.713 398 K HN 0.251 nan 8.250 nan 0.000 0.442 399 N N 1.169 119.824 118.700 -0.075 0.000 2.142 399 N HA -0.136 4.636 4.740 0.053 0.000 0.186 399 N C 1.085 176.522 175.510 -0.122 0.000 1.023 399 N CA 1.268 54.329 53.050 0.018 0.000 0.852 399 N CB -0.329 38.212 38.487 0.089 0.000 0.998 399 N HN 0.161 nan 8.380 nan 0.000 0.424 400 D N 0.145 120.345 120.400 -0.334 0.000 2.310 400 D HA 0.006 4.677 4.640 0.053 0.000 0.212 400 D C 0.840 176.739 176.300 -0.669 0.000 0.965 400 D CA 0.502 54.086 54.000 -0.693 0.000 0.879 400 D CB 0.025 40.354 40.800 -0.784 0.000 0.921 400 D HN 0.269 nan 8.370 nan 0.000 0.510 401 A N -0.461 122.014 122.820 -0.574 0.000 2.503 401 A HA 0.329 4.681 4.320 0.053 0.000 0.263 401 A C 0.509 177.936 177.584 -0.262 0.000 1.258 401 A CA -0.226 51.566 52.037 -0.408 0.000 0.936 401 A CB 0.549 19.222 19.000 -0.545 0.000 1.070 401 A HN -0.055 nan 8.150 nan 0.000 0.522 402 S N -0.465 114.970 115.700 -0.441 0.000 2.503 402 S HA 0.830 5.331 4.470 0.053 0.000 0.301 402 S C -1.165 173.151 174.600 -0.473 0.000 1.087 402 S CA -0.225 57.800 58.200 -0.292 0.000 1.042 402 S CB 0.966 63.984 63.200 -0.303 0.000 1.043 402 S HN 0.269 nan 8.310 nan 0.000 0.489 403 F N 0.486 120.484 119.950 0.079 0.000 2.601 403 F HA 0.432 4.988 4.527 0.048 0.000 0.309 403 F C 0.230 176.118 175.800 0.147 0.000 1.089 403 F CA -0.776 57.308 58.000 0.139 0.000 0.940 403 F CB 1.884 40.975 39.000 0.153 0.000 1.273 403 F HN 0.343 nan 8.300 nan 0.000 0.450 404 S N 1.704 117.595 115.700 0.319 0.000 2.475 404 S HA 0.377 4.879 4.470 0.053 0.000 0.281 404 S C -0.166 174.567 174.600 0.221 0.000 1.198 404 S CA -0.727 57.604 58.200 0.218 0.000 1.063 404 S CB 0.943 64.230 63.200 0.145 0.000 0.972 404 S HN 0.563 nan 8.310 nan 0.000 0.486 405 R N 2.992 123.597 120.500 0.175 0.000 2.442 405 R HA 0.197 4.569 4.340 0.053 0.000 0.291 405 R C -0.446 175.872 176.300 0.030 0.000 1.069 405 R CA -0.083 56.057 56.100 0.067 0.000 1.022 405 R CB 0.331 30.676 30.300 0.076 0.000 0.976 405 R HN 0.496 nan 8.270 nan 0.000 0.443 406 R N 2.396 122.880 120.500 -0.027 0.000 2.854 406 R HA 0.388 4.760 4.340 0.053 0.000 0.271 406 R C -0.725 175.544 176.300 -0.052 0.000 0.994 406 R CA -0.883 55.225 56.100 0.013 0.000 0.945 406 R CB 1.769 32.140 30.300 0.118 0.000 1.194 406 R HN 0.762 nan 8.270 nan 0.000 0.476 407 A N 0.852 123.654 122.820 -0.029 0.000 2.531 407 A HA 0.348 4.700 4.320 0.053 0.000 0.236 407 A C 0.762 178.287 177.584 -0.099 0.000 1.062 407 A CA 0.551 52.558 52.037 -0.050 0.000 0.760 407 A CB -0.161 18.821 19.000 -0.029 0.000 0.995 407 A HN 0.732 nan 8.150 nan 0.000 0.501 408 G N 0.522 109.245 108.800 -0.129 0.000 2.287 408 G HA2 0.264 4.256 3.960 0.053 0.000 0.235 408 G HA3 0.264 4.256 3.960 0.053 0.000 0.235 408 G C 0.782 175.544 174.900 -0.230 0.000 1.258 408 G CA -0.329 44.648 45.100 -0.206 0.000 0.884 408 G HN 0.746 nan 8.290 nan 0.000 0.518 409 L N 1.837 122.878 121.223 -0.304 0.000 2.240 409 L HA 0.009 4.380 4.340 0.053 0.000 0.211 409 L C 2.753 179.417 176.870 -0.342 0.000 1.106 409 L CA 1.337 55.984 54.840 -0.321 0.000 0.793 409 L CB -0.164 41.653 42.059 -0.404 0.000 0.927 409 L HN 0.662 nan 8.230 nan 0.000 0.446 410 A N -1.942 120.588 122.820 -0.484 0.000 2.288 410 A HA 0.051 4.402 4.320 0.053 0.000 0.216 410 A C 0.221 177.515 177.584 -0.484 0.000 1.199 410 A CA 0.132 51.798 52.037 -0.619 0.000 0.891 410 A CB 0.275 18.573 19.000 -1.170 0.000 0.923 410 A HN 0.233 nan 8.150 nan 0.000 0.500 411 D N -0.364 119.838 120.400 -0.330 0.000 2.328 411 D HA 0.149 4.821 4.640 0.053 0.000 0.243 411 D C 0.592 176.855 176.300 -0.062 0.000 1.324 411 D CA 0.476 54.425 54.000 -0.085 0.000 0.966 411 D CB 0.777 41.650 40.800 0.123 0.000 1.324 411 D HN 0.056 nan 8.370 nan 0.000 0.549 412 S N 0.991 116.661 115.700 -0.051 0.000 2.607 412 S HA 0.179 4.681 4.470 0.053 0.000 0.224 412 S C 1.498 176.101 174.600 0.006 0.000 0.969 412 S CA 0.463 58.641 58.200 -0.036 0.000 0.927 412 S CB 0.496 63.672 63.200 -0.041 0.000 0.772 412 S HN 0.343 nan 8.310 nan 0.000 0.533 413 A N 2.277 125.120 122.820 0.038 0.000 1.909 413 A HA 0.179 4.531 4.320 0.053 0.000 0.209 413 A C 1.767 179.408 177.584 0.095 0.000 1.247 413 A CA 0.816 52.889 52.037 0.060 0.000 0.660 413 A CB 0.004 19.043 19.000 0.064 0.000 0.910 413 A HN 0.492 nan 8.150 nan 0.000 0.465 414 D N -0.563 119.933 120.400 0.160 0.000 2.455 414 D HA 0.154 4.826 4.640 0.053 0.000 0.228 414 D C 1.122 177.613 176.300 0.318 0.000 1.070 414 D CA 0.715 54.873 54.000 0.262 0.000 0.881 414 D CB -0.231 40.767 40.800 0.329 0.000 1.087 414 D HN 0.343 nan 8.370 nan 0.000 0.498 415 G N 0.876 109.760 108.800 0.140 0.000 2.572 415 G HA2 0.521 4.512 3.960 0.053 0.000 0.261 415 G HA3 0.521 4.512 3.960 0.053 0.000 0.261 415 G C -0.263 174.565 174.900 -0.118 0.000 1.197 415 G CA -0.301 44.683 45.100 -0.195 0.000 0.870 415 G HN 0.022 nan 8.290 nan 0.000 0.548 416 I N 0.226 120.695 120.570 -0.170 0.000 2.545 416 I HA 0.599 4.800 4.170 0.053 0.000 0.292 416 I C 0.237 176.174 176.117 -0.301 0.000 1.040 416 I CA -0.773 60.393 61.300 -0.224 0.000 1.068 416 I CB 2.311 40.176 38.000 -0.225 0.000 1.251 416 I HN 0.618 nan 8.210 nan 0.000 0.424 417 A N 5.085 127.692 122.820 -0.355 0.000 2.384 417 A HA 0.909 5.260 4.320 0.053 0.000 0.312 417 A C -1.451 175.921 177.584 -0.353 0.000 1.113 417 A CA -0.395 51.513 52.037 -0.216 0.000 0.779 417 A CB 1.004 19.968 19.000 -0.061 0.000 1.307 417 A HN 0.513 nan 8.150 nan 0.000 0.436 418 F N 0.700 120.764 119.950 0.190 0.000 2.500 418 F HA 0.367 4.965 4.527 0.118 0.000 0.349 418 F C 0.352 176.266 175.800 0.189 0.000 1.127 418 F CA -0.218 57.830 58.000 0.079 0.000 0.998 418 F CB 1.812 40.630 39.000 -0.302 0.000 1.237 418 F HN 0.673 nan 8.300 nan 0.000 0.439 419 E N 1.755 122.106 120.200 0.251 0.000 2.259 419 E HA 0.206 4.587 4.350 0.053 0.000 0.281 419 E C -0.094 176.613 176.600 0.179 0.000 1.027 419 E CA -0.348 55.981 56.400 -0.119 0.000 0.838 419 E CB 1.237 30.727 29.700 -0.349 0.000 1.066 419 E HN 0.512 nan 8.360 nan 0.000 0.401 420 S N 3.594 119.357 115.700 0.104 0.000 2.546 420 S HA -0.119 4.383 4.470 0.053 0.000 0.290 420 S C 0.736 175.329 174.600 -0.012 0.000 1.290 420 S CA -0.041 58.170 58.200 0.020 0.000 1.069 420 S CB 0.271 63.444 63.200 -0.044 0.000 0.846 420 S HN 0.620 nan 8.310 nan 0.000 0.495 421 Y N 5.798 126.000 120.300 -0.163 0.000 2.184 421 Y HA -0.083 4.496 4.550 0.048 0.000 0.290 421 Y C 1.940 177.785 175.900 -0.091 0.000 1.129 421 Y CA 2.303 60.337 58.100 -0.112 0.000 1.144 421 Y CB -0.305 38.075 38.460 -0.134 0.000 0.995 421 Y HN 0.859 nan 8.280 nan 0.000 0.513 422 N N -1.680 116.878 118.700 -0.237 0.000 2.373 422 N HA -0.084 4.688 4.740 0.053 0.000 0.181 422 N C -0.773 174.475 175.510 -0.438 0.000 1.082 422 N CA 0.505 53.328 53.050 -0.378 0.000 0.885 422 N CB -0.655 37.737 38.487 -0.158 0.000 0.977 422 N HN 0.392 nan 8.380 nan 0.000 0.462 423 Y N 1.738 121.945 120.300 -0.155 0.000 2.638 423 Y HA 0.451 5.029 4.550 0.048 0.000 0.367 423 Y C -2.262 173.545 175.900 -0.155 0.000 1.001 423 Y CA -2.606 55.419 58.100 -0.124 0.000 1.133 423 Y CB 0.849 39.262 38.460 -0.079 0.000 1.199 423 Y HN -0.035 nan 8.280 nan 0.000 0.642 424 P HA 0.006 nan 4.420 nan 0.000 0.266 424 P C 1.088 178.330 177.300 -0.097 0.000 1.193 424 P CA 1.615 64.639 63.100 -0.126 0.000 0.770 424 P CB 1.092 32.713 31.700 -0.132 0.000 0.836 425 G N 1.917 110.630 108.800 -0.146 0.000 2.212 425 G HA2 -0.271 3.721 3.960 0.053 0.000 0.266 425 G HA3 -0.271 3.721 3.960 0.053 0.000 0.266 425 G C 0.225 175.092 174.900 -0.056 0.000 0.978 425 G CA -0.097 44.963 45.100 -0.067 0.000 0.632 425 G HN 0.628 nan 8.290 nan 0.000 0.537 426 R N -0.311 120.110 120.500 -0.131 0.000 2.338 426 R HA 0.612 4.983 4.340 0.053 0.000 0.317 426 R C -0.955 175.261 176.300 -0.140 0.000 0.968 426 R CA -0.566 55.494 56.100 -0.066 0.000 0.849 426 R CB 0.902 31.165 30.300 -0.063 0.000 1.128 426 R HN 0.233 nan 8.270 nan 0.000 0.448 427 Y N 1.428 121.756 120.300 0.047 0.000 2.446 427 Y HA 0.244 4.813 4.550 0.032 0.000 0.338 427 Y C 0.147 176.115 175.900 0.113 0.000 1.055 427 Y CA -1.144 57.020 58.100 0.106 0.000 1.101 427 Y CB 1.155 39.657 38.460 0.071 0.000 1.221 427 Y HN 0.379 nan 8.280 nan 0.000 0.460 428 L N 4.677 126.080 121.223 0.300 0.000 2.615 428 L HA 0.172 4.543 4.340 0.053 0.000 0.271 428 L C -0.337 176.723 176.870 0.317 0.000 1.183 428 L CA 0.280 55.231 54.840 0.186 0.000 0.933 428 L CB -0.553 41.471 42.059 -0.058 0.000 1.199 428 L HN 0.790 nan 8.230 nan 0.000 0.487 429 R N 2.029 122.677 120.500 0.247 0.000 2.668 429 R HA 0.553 4.925 4.340 0.053 0.000 0.272 429 R C -1.156 175.286 176.300 0.237 0.000 1.019 429 R CA -0.794 55.449 56.100 0.239 0.000 0.894 429 R CB 0.560 30.903 30.300 0.071 0.000 1.228 429 R HN 0.709 nan 8.270 nan 0.000 0.460 430 H N -0.252 118.974 119.070 0.261 0.000 2.511 430 H HA 0.602 5.187 4.556 0.048 0.000 0.346 430 H C -1.287 174.169 175.328 0.214 0.000 1.128 430 H CA -0.778 55.390 56.048 0.200 0.000 1.342 430 H CB 1.177 31.042 29.762 0.173 0.000 1.470 430 H HN 0.717 nan 8.280 nan 0.000 0.546 431 Y N 0.922 121.296 120.300 0.124 0.000 2.358 431 Y HA 0.173 4.753 4.550 0.050 0.000 0.324 431 Y C -0.614 175.325 175.900 0.065 0.000 1.123 431 Y CA -0.950 57.185 58.100 0.059 0.000 1.067 431 Y CB 1.307 39.775 38.460 0.013 0.000 1.230 431 Y HN 1.080 nan 8.280 nan 0.000 0.429 432 E N 4.975 124.918 120.200 -0.429 0.000 2.403 432 E HA -0.398 3.983 4.350 0.053 0.000 0.241 432 E C 0.262 176.787 176.600 -0.124 0.000 1.201 432 E CA 0.917 57.138 56.400 -0.299 0.000 0.721 432 E CB -0.839 28.675 29.700 -0.309 0.000 1.245 432 E HN 0.864 nan 8.360 nan 0.000 0.392 433 N N -2.413 116.249 118.700 -0.063 0.000 2.946 433 N HA -0.233 4.539 4.740 0.053 0.000 0.228 433 N C 0.081 175.594 175.510 0.006 0.000 0.873 433 N CA 1.822 54.831 53.050 -0.068 0.000 1.029 433 N CB -0.944 37.449 38.487 -0.157 0.000 1.047 433 N HN 0.334 nan 8.380 nan 0.000 0.612 434 L N 1.518 122.762 121.223 0.035 0.000 2.395 434 L HA 0.342 4.713 4.340 0.053 0.000 0.269 434 L C 0.932 177.861 176.870 0.099 0.000 1.133 434 L CA -0.319 54.542 54.840 0.034 0.000 0.812 434 L CB 0.669 42.738 42.059 0.018 0.000 1.125 434 L HN -0.006 nan 8.230 nan 0.000 0.452 435 L N 3.391 124.645 121.223 0.052 0.000 2.312 435 L HA 0.506 4.878 4.340 0.053 0.000 0.281 435 L C 0.069 176.981 176.870 0.069 0.000 1.070 435 L CA -0.261 54.628 54.840 0.081 0.000 0.805 435 L CB 1.005 43.073 42.059 0.016 0.000 1.174 435 L HN 0.654 nan 8.230 nan 0.000 0.434 436 R N 3.019 123.582 120.500 0.106 0.000 2.869 436 R HA 0.640 5.011 4.340 0.053 0.000 0.263 436 R C -1.170 175.193 176.300 0.104 0.000 1.066 436 R CA -1.030 55.134 56.100 0.106 0.000 0.960 436 R CB 2.386 32.738 30.300 0.086 0.000 1.221 436 R HN 0.556 nan 8.270 nan 0.000 0.474 437 I N -1.116 119.508 120.570 0.090 0.000 2.362 437 I HA 0.493 4.694 4.170 0.053 0.000 0.289 437 I C -0.773 175.307 176.117 -0.061 0.000 0.994 437 I CA -0.496 60.828 61.300 0.040 0.000 1.158 437 I CB 1.594 39.574 38.000 -0.033 0.000 1.315 437 I HN 0.359 nan 8.210 nan 0.000 0.451 438 Q N 5.553 125.331 119.800 -0.037 0.000 2.456 438 Q HA 0.548 4.919 4.340 0.053 0.000 0.284 438 Q C -2.752 173.233 176.000 -0.025 0.000 1.061 438 Q CA -1.947 53.784 55.803 -0.119 0.000 0.799 438 Q CB 2.997 31.652 28.738 -0.137 0.000 1.445 438 Q HN 0.446 nan 8.270 nan 0.000 0.411 439 P HA 0.035 nan 4.420 nan 0.000 0.272 439 P C -1.133 176.178 177.300 0.020 0.000 1.230 439 P CA -0.288 62.821 63.100 0.015 0.000 0.788 439 P CB 0.491 32.167 31.700 -0.041 0.000 0.949 440 V N -0.668 119.273 119.914 0.046 0.000 2.378 440 V HA 0.574 4.725 4.120 0.053 0.000 0.288 440 V C 0.581 176.640 176.094 -0.059 0.000 1.016 440 V CA 0.026 62.293 62.300 -0.055 0.000 0.840 440 V CB 0.978 32.691 31.823 -0.184 0.000 0.994 440 V HN 0.642 nan 8.190 nan 0.000 0.431 441 S N 3.009 118.671 115.700 -0.063 0.000 2.807 441 S HA 0.178 4.679 4.470 0.053 0.000 0.247 441 S C 1.074 175.636 174.600 -0.064 0.000 1.078 441 S CA 0.593 58.760 58.200 -0.055 0.000 0.867 441 S CB -0.029 63.145 63.200 -0.042 0.000 0.797 441 S HN 1.244 nan 8.310 nan 0.000 0.515 442 T N -0.246 114.270 114.554 -0.063 0.000 2.816 442 T HA 0.753 5.135 4.350 0.053 0.000 0.282 442 T C 1.470 176.124 174.700 -0.076 0.000 0.993 442 T CA -0.153 61.913 62.100 -0.058 0.000 0.994 442 T CB 0.990 69.833 68.868 -0.041 0.000 1.025 442 T HN 0.380 nan 8.240 nan 0.000 0.529 443 A N 0.589 123.370 122.820 -0.065 0.000 1.877 443 A HA 0.010 4.361 4.320 0.053 0.000 0.216 443 A C 2.188 179.723 177.584 -0.082 0.000 1.186 443 A CA 1.689 53.680 52.037 -0.077 0.000 0.620 443 A CB -1.135 17.833 19.000 -0.053 0.000 0.822 443 A HN 0.853 nan 8.150 nan 0.000 0.443 444 L N 0.343 121.534 121.223 -0.054 0.000 1.989 444 L HA -0.201 4.171 4.340 0.053 0.000 0.211 444 L C 1.738 178.559 176.870 -0.081 0.000 1.071 444 L CA 2.681 57.495 54.840 -0.043 0.000 0.749 444 L CB -0.839 41.217 42.059 -0.006 0.000 0.890 444 L HN 0.377 nan 8.230 nan 0.000 0.431 445 D N -0.275 120.074 120.400 -0.085 0.000 2.133 445 D HA -0.244 4.428 4.640 0.053 0.000 0.192 445 D C 2.295 178.489 176.300 -0.176 0.000 1.001 445 D CA 1.681 55.612 54.000 -0.115 0.000 0.844 445 D CB -0.219 40.519 40.800 -0.102 0.000 0.944 445 D HN 0.422 nan 8.370 nan 0.000 0.447 446 R N 0.259 120.641 120.500 -0.196 0.000 2.096 446 R HA -0.084 4.288 4.340 0.053 0.000 0.235 446 R C 2.431 178.538 176.300 -0.321 0.000 1.127 446 R CA 0.930 56.865 56.100 -0.274 0.000 0.968 446 R CB -0.142 30.001 30.300 -0.261 0.000 0.861 446 R HN 0.411 nan 8.270 nan 0.000 0.440 447 Q N 0.277 119.924 119.800 -0.255 0.000 2.083 447 Q HA -0.130 4.242 4.340 0.053 0.000 0.198 447 Q C 1.385 177.265 176.000 -0.201 0.000 0.969 447 Q CA 1.056 56.727 55.803 -0.220 0.000 0.838 447 Q CB 0.002 28.733 28.738 -0.011 0.000 0.900 447 Q HN 0.275 nan 8.270 nan 0.000 0.436 448 D N 0.557 120.813 120.400 -0.241 0.000 2.265 448 D HA -0.103 4.569 4.640 0.053 0.000 0.208 448 D C 1.033 177.122 176.300 -0.352 0.000 0.977 448 D CA 1.080 54.802 54.000 -0.465 0.000 0.871 448 D CB 0.062 40.591 40.800 -0.452 0.000 0.925 448 D HN 0.249 nan 8.370 nan 0.000 0.485 449 A N -0.371 122.285 122.820 -0.273 0.000 2.387 449 A HA 0.217 4.569 4.320 0.053 0.000 0.234 449 A C 0.598 178.043 177.584 -0.231 0.000 1.253 449 A CA -0.084 51.879 52.037 -0.123 0.000 0.894 449 A CB 0.335 19.260 19.000 -0.125 0.000 0.963 449 A HN -0.005 nan 8.150 nan 0.000 0.508 450 T N 0.169 114.405 114.554 -0.530 0.000 2.823 450 T HA 0.687 5.068 4.350 0.053 0.000 0.279 450 T C -0.956 173.291 174.700 -0.754 0.000 0.998 450 T CA 0.032 61.832 62.100 -0.501 0.000 0.994 450 T CB 0.837 69.385 68.868 -0.534 0.000 0.960 450 T HN 0.157 nan 8.240 nan 0.000 0.448 451 F N 0.754 120.599 119.950 -0.176 0.000 2.629 451 F HA 0.642 5.192 4.527 0.038 0.000 0.316 451 F C -1.026 174.653 175.800 -0.201 0.000 1.081 451 F CA -1.199 56.772 58.000 -0.049 0.000 0.954 451 F CB 1.658 40.766 39.000 0.179 0.000 1.337 451 F HN 0.435 nan 8.300 nan 0.000 0.474 452 Y N 0.513 121.083 120.300 0.449 0.000 2.462 452 Y HA 0.698 5.283 4.550 0.058 0.000 0.346 452 Y C -0.177 175.942 175.900 0.365 0.000 0.976 452 Y CA -1.469 56.828 58.100 0.328 0.000 1.044 452 Y CB 1.904 40.482 38.460 0.196 0.000 1.230 452 Y HN 0.656 nan 8.280 nan 0.000 0.455 453 A N 2.152 125.227 122.820 0.426 0.000 2.274 453 A HA 0.529 4.880 4.320 0.053 0.000 0.309 453 A C -0.004 177.651 177.584 0.119 0.000 1.226 453 A CA -0.635 51.464 52.037 0.104 0.000 0.853 453 A CB 0.143 19.168 19.000 0.042 0.000 1.146 453 A HN 0.833 nan 8.150 nan 0.000 0.518 454 E N 0.498 120.751 120.200 0.088 0.000 2.199 454 E HA -0.211 4.171 4.350 0.053 0.000 0.208 454 E C 0.050 176.722 176.600 0.121 0.000 1.310 454 E CA 1.331 57.806 56.400 0.124 0.000 0.709 454 E CB -1.070 28.671 29.700 0.070 0.000 1.127 454 E HN 0.776 nan 8.360 nan 0.000 0.354 455 K N 0.000 120.481 120.400 0.134 0.000 2.780 455 K HA 0.000 4.352 4.320 0.053 0.000 0.191 455 K CA 0.000 56.313 56.287 0.043 0.000 0.838 455 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 455 K HN 0.000 nan 8.250 nan 0.000 0.543