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 1ao0_1_D DATA FIRST_RESID 1 DATA SEQUENCE CGVFGIWGHE EAPQITYYGL HSLQHRGQEG AGIVATDGEK LTAHKGQGLI DATA SEQUENCE TEVFQNGELS KVKGKGAIGH VRYATXXXXG YENVQPLLFR SQNNGSLALA DATA SEQUENCE HNGNLVNATQ LKQQLENQGS IFQTSSDTEV LAHLIKRSGH FTLKDQIKNS DATA SEQUENCE LSMLKGAYAF LIMTETEMIV ALDPNGLRPL SIGMMGDAYV VASETCAFDV DATA SEQUENCE VGATYLREVE PGEMLIINDE GMKSERFSMN INRSICSMEY IYFSRPDSNI DATA SEQUENCE DGINVHSARK NLGKMLAQES AVEADVVTGV PDSSISAAIG YAEATGIPYE DATA SEQUENCE LGLIKNRYVG RTFIQPSQAL REQGVRMKLS AVRGVVEGKR VVMVDDSIVR DATA SEQUENCE GTTSRRIVTM LREAGATEVH VKISSPPIAH PCFYGIDTST HEELIASSHS DATA SEQUENCE VEEIRQEIGA DTLSFLSVEG LLKGIGRKYD DSNCGQCLAC FTGKYPTEIY DATA SEQUENCE QDTVLPHVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.893 174.990 -0.162 0.000 1.270 1 C CA 0.000 58.945 59.018 -0.122 0.000 1.963 1 C CB 0.000 27.675 27.740 -0.109 0.000 2.134 2 G N -0.090 108.539 108.800 -0.284 0.000 2.667 2 G HA2 0.867 4.827 3.960 -0.001 0.000 0.298 2 G HA3 0.867 4.827 3.960 -0.001 0.000 0.298 2 G C -1.294 173.518 174.900 -0.148 0.000 1.377 2 G CA -0.141 44.855 45.100 -0.174 0.000 0.964 2 G HN 1.812 nan 8.290 nan 0.000 0.493 3 V N -1.016 118.894 119.914 -0.008 0.000 2.876 3 V HA 0.920 5.040 4.120 -0.001 0.000 0.312 3 V C -1.412 174.774 176.094 0.152 0.000 1.085 3 V CA -1.308 61.051 62.300 0.099 0.000 0.945 3 V CB 1.805 33.715 31.823 0.144 0.000 1.017 3 V HN 0.936 nan 8.190 nan 0.000 0.428 4 F N 2.026 122.005 119.950 0.048 0.000 2.574 4 F HA 0.918 5.444 4.527 -0.001 0.000 0.313 4 F C 0.014 175.877 175.800 0.105 0.000 1.130 4 F CA 0.151 58.184 58.000 0.056 0.000 0.936 4 F CB 1.990 41.001 39.000 0.018 0.000 1.219 4 F HN 1.081 nan 8.300 nan 0.000 0.445 5 G N 5.790 114.335 108.800 -0.425 0.000 2.659 5 G HA2 0.678 4.638 3.960 -0.001 0.000 0.296 5 G HA3 0.678 4.638 3.960 -0.001 0.000 0.296 5 G C -2.305 172.449 174.900 -0.244 0.000 1.369 5 G CA -0.841 44.189 45.100 -0.118 0.000 0.937 5 G HN 0.911 nan 8.290 nan 0.000 0.485 6 I N 0.313 120.920 120.570 0.061 0.000 2.752 6 I HA 0.623 4.793 4.170 -0.001 0.000 0.295 6 I C -1.957 174.306 176.117 0.243 0.000 1.219 6 I CA -1.203 60.182 61.300 0.141 0.000 1.030 6 I CB 2.347 40.468 38.000 0.202 0.000 1.259 6 I HN 0.633 nan 8.210 nan 0.000 0.423 7 W N 7.658 129.049 121.300 0.152 0.000 2.619 7 W HA 0.576 5.235 4.660 -0.001 0.000 0.327 7 W C -0.013 176.620 176.519 0.191 0.000 1.027 7 W CA -0.191 57.249 57.345 0.157 0.000 1.233 7 W CB 1.810 31.348 29.460 0.130 0.000 1.370 7 W HN 0.889 nan 8.180 nan 0.000 0.453 8 G N 4.372 112.932 108.800 -0.400 0.000 2.754 8 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.215 8 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.215 8 G C -1.210 173.688 174.900 -0.003 0.000 1.121 8 G CA -0.306 44.697 45.100 -0.162 0.000 0.954 8 G HN 0.849 nan 8.290 nan 0.000 0.511 9 H N -0.342 118.647 119.070 -0.135 0.000 3.128 9 H HA 0.254 4.809 4.556 -0.001 0.000 0.336 9 H C 0.971 176.266 175.328 -0.056 0.000 1.026 9 H CA -0.131 55.887 56.048 -0.049 0.000 1.376 9 H CB 1.115 30.884 29.762 0.010 0.000 1.882 9 H HN 0.278 nan 8.280 nan 0.000 0.479 10 E N 2.448 122.748 120.200 0.167 0.000 2.147 10 E HA -0.171 4.178 4.350 -0.001 0.000 0.199 10 E C 0.049 176.763 176.600 0.190 0.000 1.005 10 E CA 1.343 57.821 56.400 0.130 0.000 0.810 10 E CB 0.362 30.102 29.700 0.066 0.000 0.736 10 E HN 0.514 nan 8.360 nan 0.000 0.460 11 E N -0.540 119.899 120.200 0.398 0.000 2.651 11 E HA 0.228 4.577 4.350 -0.001 0.000 0.213 11 E C 0.915 177.460 176.600 -0.092 0.000 1.028 11 E CA 0.076 56.554 56.400 0.129 0.000 1.183 11 E CB 0.826 30.622 29.700 0.161 0.000 1.188 11 E HN 0.180 nan 8.360 nan 0.000 0.444 12 A N 2.763 125.551 122.820 -0.054 0.000 1.948 12 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 12 A C -0.203 177.360 177.584 -0.036 0.000 1.177 12 A CA 1.389 53.374 52.037 -0.086 0.000 0.636 12 A CB -1.103 17.881 19.000 -0.026 0.000 0.815 12 A HN 0.213 nan 8.150 nan 0.000 0.449 13 P HA -0.097 nan 4.420 nan 0.000 0.220 13 P C 1.080 178.318 177.300 -0.103 0.000 1.152 13 P CA 1.190 64.276 63.100 -0.023 0.000 0.812 13 P CB -0.027 31.677 31.700 0.007 0.000 0.792 14 Q N -0.243 119.490 119.800 -0.110 0.000 2.016 14 Q HA -0.072 4.267 4.340 -0.001 0.000 0.200 14 Q C 2.275 178.192 176.000 -0.138 0.000 0.978 14 Q CA 1.204 56.910 55.803 -0.162 0.000 0.833 14 Q CB -1.064 27.666 28.738 -0.012 0.000 0.895 14 Q HN 0.152 nan 8.270 nan 0.000 0.427 15 I N 0.477 121.009 120.570 -0.065 0.000 2.248 15 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 15 I C 1.830 177.812 176.117 -0.225 0.000 1.107 15 I CA 1.668 62.947 61.300 -0.035 0.000 1.373 15 I CB -1.575 36.360 38.000 -0.108 0.000 1.055 15 I HN 0.245 nan 8.210 nan 0.000 0.418 16 T N 0.193 114.641 114.554 -0.176 0.000 2.777 16 T HA -0.212 4.137 4.350 -0.001 0.000 0.266 16 T C 1.841 176.298 174.700 -0.406 0.000 1.040 16 T CA 1.188 63.120 62.100 -0.279 0.000 1.141 16 T CB -0.517 68.392 68.868 0.068 0.000 0.868 16 T HN 0.321 nan 8.240 nan 0.000 0.444 17 Y N 1.082 121.069 120.300 -0.522 0.000 2.114 17 Y HA -0.278 4.272 4.550 -0.001 0.000 0.282 17 Y C 2.006 177.583 175.900 -0.538 0.000 1.165 17 Y CA 1.285 58.996 58.100 -0.649 0.000 1.148 17 Y CB -0.533 37.383 38.460 -0.906 0.000 0.972 17 Y HN 0.223 nan 8.280 nan 0.000 0.504 18 Y N -0.433 119.726 120.300 -0.234 0.000 2.220 18 Y HA 0.025 4.575 4.550 -0.001 0.000 0.291 18 Y C 2.753 178.442 175.900 -0.352 0.000 1.129 18 Y CA 0.980 58.925 58.100 -0.258 0.000 1.161 18 Y CB -1.232 37.151 38.460 -0.129 0.000 0.997 18 Y HN 0.159 nan 8.280 nan 0.000 0.522 19 G N -0.055 108.418 108.800 -0.544 0.000 2.440 19 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 19 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 19 G C 1.749 176.358 174.900 -0.486 0.000 1.154 19 G CA 0.992 45.577 45.100 -0.858 0.000 0.767 19 G HN 0.357 nan 8.290 nan 0.000 0.552 20 L N -0.819 120.116 121.223 -0.480 0.000 2.156 20 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 20 L C 2.636 179.342 176.870 -0.273 0.000 1.095 20 L CA 0.766 55.444 54.840 -0.271 0.000 0.770 20 L CB -0.464 41.456 42.059 -0.230 0.000 0.914 20 L HN 0.301 nan 8.230 nan 0.000 0.439 21 H N 0.069 118.915 119.070 -0.374 0.000 2.290 21 H HA -0.187 4.368 4.556 -0.001 0.000 0.298 21 H C 2.460 177.697 175.328 -0.152 0.000 1.087 21 H CA 2.121 57.982 56.048 -0.311 0.000 1.291 21 H CB 0.139 29.665 29.762 -0.395 0.000 1.369 21 H HN 0.384 nan 8.280 nan 0.000 0.492 22 S N 0.318 115.989 115.700 -0.048 0.000 2.465 22 S HA -0.091 4.378 4.470 -0.001 0.000 0.241 22 S C 1.914 176.542 174.600 0.047 0.000 1.000 22 S CA 0.970 59.170 58.200 0.001 0.000 0.964 22 S CB -0.518 62.690 63.200 0.013 0.000 0.763 22 S HN 0.383 nan 8.310 nan 0.000 0.512 23 L N 0.567 121.747 121.223 -0.072 0.000 2.667 23 L HA 0.339 4.678 4.340 -0.001 0.000 0.232 23 L C 2.299 178.935 176.870 -0.390 0.000 1.138 23 L CA -0.036 54.684 54.840 -0.200 0.000 0.921 23 L CB -0.249 41.703 42.059 -0.178 0.000 1.180 23 L HN 0.252 nan 8.230 nan 0.000 0.487 24 Q N 0.973 120.617 119.800 -0.260 0.000 2.248 24 Q HA -0.245 4.094 4.340 -0.001 0.000 0.208 24 Q C 2.209 178.069 176.000 -0.232 0.000 0.984 24 Q CA 1.890 57.522 55.803 -0.284 0.000 0.875 24 Q CB -0.128 28.371 28.738 -0.398 0.000 0.910 24 Q HN 0.673 nan 8.270 nan 0.000 0.433 25 H N -1.193 117.762 119.070 -0.193 0.000 2.491 25 H HA 0.044 4.599 4.556 -0.001 0.000 0.290 25 H C 1.231 176.453 175.328 -0.176 0.000 1.050 25 H CA 1.060 56.990 56.048 -0.198 0.000 1.309 25 H CB -0.129 29.484 29.762 -0.248 0.000 1.392 25 H HN 0.177 nan 8.280 nan 0.000 0.554 26 R N 1.396 121.520 120.500 -0.627 0.000 2.159 26 R HA 0.075 4.414 4.340 -0.001 0.000 0.237 26 R C 0.952 177.335 176.300 0.138 0.000 1.131 26 R CA 0.998 56.976 56.100 -0.203 0.000 0.982 26 R CB -0.294 29.867 30.300 -0.231 0.000 0.868 26 R HN 0.569 nan 8.270 nan 0.000 0.453 27 G N -0.723 108.077 108.800 -0.001 0.000 2.377 27 G HA2 0.265 4.224 3.960 -0.001 0.000 0.297 27 G HA3 0.265 4.224 3.960 -0.001 0.000 0.297 27 G C -1.203 173.660 174.900 -0.062 0.000 1.547 27 G CA -0.686 44.437 45.100 0.038 0.000 0.833 27 G HN -0.008 nan 8.290 nan 0.000 0.583 28 Q N -0.343 119.405 119.800 -0.086 0.000 2.110 28 Q HA 0.251 4.590 4.340 -0.001 0.000 0.232 28 Q C 0.818 176.795 176.000 -0.038 0.000 0.810 28 Q CA -0.251 55.512 55.803 -0.067 0.000 1.083 28 Q CB 1.294 29.988 28.738 -0.072 0.000 1.193 28 Q HN 0.526 nan 8.270 nan 0.000 0.471 29 E N -0.127 120.058 120.200 -0.026 0.000 2.474 29 E HA 0.295 4.644 4.350 -0.001 0.000 0.195 29 E C 0.658 177.278 176.600 0.033 0.000 1.039 29 E CA 0.490 56.890 56.400 -0.000 0.000 0.881 29 E CB 1.020 30.719 29.700 -0.001 0.000 0.970 29 E HN 0.311 nan 8.360 nan 0.000 0.486 30 G N -0.026 108.797 108.800 0.040 0.000 2.430 30 G HA2 0.594 4.553 3.960 -0.001 0.000 0.300 30 G HA3 0.594 4.553 3.960 -0.001 0.000 0.300 30 G C -1.705 173.233 174.900 0.063 0.000 1.330 30 G CA -0.089 45.043 45.100 0.054 0.000 0.813 30 G HN 0.214 nan 8.290 nan 0.000 0.487 31 A N -1.738 121.130 122.820 0.080 0.000 2.590 31 A HA 1.010 5.329 4.320 -0.001 0.000 0.294 31 A C -0.363 177.299 177.584 0.131 0.000 1.046 31 A CA 0.417 52.521 52.037 0.112 0.000 0.684 31 A CB 1.316 20.385 19.000 0.115 0.000 1.279 31 A HN 2.524 nan 8.150 nan 0.000 0.415 32 G N -0.252 108.647 108.800 0.165 0.000 2.703 32 G HA2 0.643 4.602 3.960 -0.001 0.000 0.294 32 G HA3 0.643 4.602 3.960 -0.001 0.000 0.294 32 G C -1.661 173.358 174.900 0.198 0.000 1.451 32 G CA -0.455 44.742 45.100 0.162 0.000 0.869 32 G HN 0.857 nan 8.290 nan 0.000 0.516 33 I N 0.396 121.114 120.570 0.246 0.000 2.545 33 I HA 0.547 4.716 4.170 -0.001 0.000 0.292 33 I C -0.595 175.626 176.117 0.174 0.000 1.040 33 I CA -1.162 60.257 61.300 0.199 0.000 1.068 33 I CB 2.565 40.675 38.000 0.183 0.000 1.251 33 I HN 0.217 nan 8.210 nan 0.000 0.424 34 V N 4.529 124.529 119.914 0.143 0.000 2.604 34 V HA 0.859 4.978 4.120 -0.001 0.000 0.305 34 V C -0.213 175.956 176.094 0.126 0.000 1.043 34 V CA -0.443 61.931 62.300 0.123 0.000 0.888 34 V CB 1.676 33.557 31.823 0.098 0.000 0.995 34 V HN 0.843 nan 8.190 nan 0.000 0.429 35 A N 2.682 125.568 122.820 0.109 0.000 2.469 35 A HA 0.929 5.249 4.320 -0.001 0.000 0.299 35 A C -0.539 177.091 177.584 0.076 0.000 1.098 35 A CA -0.653 51.436 52.037 0.086 0.000 0.737 35 A CB 2.327 21.366 19.000 0.066 0.000 1.312 35 A HN 0.728 nan 8.150 nan 0.000 0.414 36 T N -0.158 114.425 114.554 0.048 0.000 2.886 36 T HA 0.456 4.805 4.350 -0.001 0.000 0.292 36 T C -0.201 174.491 174.700 -0.012 0.000 1.012 36 T CA 0.020 62.153 62.100 0.055 0.000 0.982 36 T CB 1.104 70.060 68.868 0.147 0.000 1.018 36 T HN 0.706 nan 8.240 nan 0.000 0.451 37 D N 2.344 122.753 120.400 0.015 0.000 2.354 37 D HA 0.221 4.861 4.640 -0.001 0.000 0.209 37 D C 1.365 177.679 176.300 0.023 0.000 1.015 37 D CA 0.816 54.815 54.000 -0.002 0.000 0.867 37 D CB 0.270 41.077 40.800 0.013 0.000 0.933 37 D HN 0.949 nan 8.370 nan 0.000 0.520 38 G N 0.418 109.261 108.800 0.070 0.000 2.380 38 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.197 38 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.197 38 G C 1.025 175.982 174.900 0.095 0.000 1.001 38 G CA 0.119 45.285 45.100 0.110 0.000 0.668 38 G HN 0.277 nan 8.290 nan 0.000 0.483 39 E N 0.276 120.519 120.200 0.071 0.000 2.476 39 E HA 0.195 4.545 4.350 -0.001 0.000 0.193 39 E C 0.674 177.310 176.600 0.060 0.000 0.966 39 E CA 0.508 56.943 56.400 0.059 0.000 1.114 39 E CB 0.307 30.034 29.700 0.045 0.000 1.151 39 E HN 0.501 nan 8.360 nan 0.000 0.487 40 K N 1.357 121.791 120.400 0.056 0.000 2.208 40 K HA 0.552 4.871 4.320 -0.001 0.000 0.247 40 K C -0.237 176.402 176.600 0.065 0.000 0.953 40 K CA -0.517 55.802 56.287 0.055 0.000 0.837 40 K CB 2.025 34.551 32.500 0.044 0.000 1.131 40 K HN -0.074 nan 8.250 nan 0.000 0.431 41 L N 2.414 123.677 121.223 0.068 0.000 2.282 41 L HA 0.326 4.665 4.340 -0.001 0.000 0.288 41 L C -0.130 176.780 176.870 0.067 0.000 1.033 41 L CA -0.645 54.240 54.840 0.075 0.000 0.807 41 L CB 1.496 43.604 42.059 0.082 0.000 1.209 41 L HN 0.723 nan 8.230 nan 0.000 0.423 42 T N 1.496 116.092 114.554 0.071 0.000 2.934 42 T HA 0.772 5.121 4.350 -0.001 0.000 0.283 42 T C -0.134 174.623 174.700 0.096 0.000 1.005 42 T CA -0.701 61.445 62.100 0.076 0.000 1.041 42 T CB 2.241 71.153 68.868 0.073 0.000 1.042 42 T HN 0.719 nan 8.240 nan 0.000 0.505 43 A N 1.715 124.602 122.820 0.112 0.000 2.500 43 A HA 0.559 4.878 4.320 -0.001 0.000 0.291 43 A C -1.240 176.458 177.584 0.190 0.000 1.048 43 A CA -0.724 51.393 52.037 0.134 0.000 0.791 43 A CB 0.968 20.019 19.000 0.085 0.000 1.309 43 A HN 0.963 nan 8.150 nan 0.000 0.397 44 H N 2.300 121.439 119.070 0.116 0.000 2.622 44 H HA 0.768 5.323 4.556 -0.001 0.000 0.363 44 H C -0.910 174.463 175.328 0.075 0.000 1.151 44 H CA -0.332 55.734 56.048 0.031 0.000 1.184 44 H CB 1.702 31.381 29.762 -0.137 0.000 1.643 44 H HN 0.886 nan 8.280 nan 0.000 0.531 45 K N 2.871 122.844 120.400 -0.713 0.000 2.587 45 K HA 0.574 4.894 4.320 -0.001 0.000 0.276 45 K C -1.745 174.637 176.600 -0.363 0.000 0.956 45 K CA -0.774 55.274 56.287 -0.398 0.000 0.857 45 K CB 2.222 34.622 32.500 -0.167 0.000 1.431 45 K HN 0.720 nan 8.250 nan 0.000 0.420 46 G N 1.264 109.968 108.800 -0.160 0.000 2.600 46 G HA2 0.299 4.258 3.960 -0.001 0.000 0.293 46 G HA3 0.299 4.258 3.960 -0.001 0.000 0.293 46 G C -1.616 173.323 174.900 0.066 0.000 1.408 46 G CA -0.799 44.333 45.100 0.054 0.000 0.782 46 G HN 0.552 nan 8.290 nan 0.000 0.482 47 Q N -0.868 119.001 119.800 0.115 0.000 2.396 47 Q HA 0.523 4.862 4.340 -0.001 0.000 0.221 47 Q C 0.884 176.925 176.000 0.068 0.000 1.025 47 Q CA 1.085 56.937 55.803 0.083 0.000 0.946 47 Q CB 1.059 29.851 28.738 0.090 0.000 1.224 47 Q HN 1.763 nan 8.270 nan 0.000 0.539 48 G N -0.575 108.257 108.800 0.053 0.000 2.681 48 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.220 48 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.220 48 G C -0.684 174.245 174.900 0.049 0.000 1.353 48 G CA -0.648 44.481 45.100 0.048 0.000 0.872 48 G HN 0.497 nan 8.290 nan 0.000 0.557 49 L N 0.270 121.524 121.223 0.051 0.000 2.476 49 L HA 0.358 4.697 4.340 -0.001 0.000 0.255 49 L C 2.314 179.249 176.870 0.109 0.000 1.218 49 L CA -0.377 54.489 54.840 0.043 0.000 0.819 49 L CB 0.217 42.299 42.059 0.038 0.000 1.119 49 L HN 0.566 nan 8.230 nan 0.000 0.485 50 I N -0.483 120.138 120.570 0.084 0.000 2.361 50 I HA -0.233 3.936 4.170 -0.001 0.000 0.251 50 I C 2.311 178.673 176.117 0.407 0.000 1.133 50 I CA 1.675 63.093 61.300 0.197 0.000 1.413 50 I CB -0.650 37.331 38.000 -0.031 0.000 1.073 50 I HN 0.923 nan 8.210 nan 0.000 0.424 51 T N -1.891 112.851 114.554 0.313 0.000 2.896 51 T HA -0.045 4.304 4.350 -0.001 0.000 0.263 51 T C 1.610 176.472 174.700 0.269 0.000 1.050 51 T CA 0.656 62.967 62.100 0.352 0.000 1.140 51 T CB -0.398 68.640 68.868 0.282 0.000 0.877 51 T HN 0.374 nan 8.240 nan 0.000 0.457 52 E N 0.828 121.147 120.200 0.198 0.000 2.265 52 E HA -0.040 4.310 4.350 -0.001 0.000 0.196 52 E C 2.019 178.711 176.600 0.154 0.000 0.996 52 E CA 0.741 57.229 56.400 0.147 0.000 0.832 52 E CB -0.152 29.611 29.700 0.107 0.000 0.756 52 E HN 0.368 nan 8.360 nan 0.000 0.491 53 V N 0.115 120.162 119.914 0.222 0.000 2.825 53 V HA -0.002 4.117 4.120 -0.001 0.000 0.246 53 V C 0.271 176.382 176.094 0.028 0.000 1.068 53 V CA 0.746 63.128 62.300 0.136 0.000 1.088 53 V CB 0.056 31.974 31.823 0.159 0.000 0.733 53 V HN 0.040 nan 8.190 nan 0.000 0.468 54 F N 0.472 120.552 119.950 0.216 0.000 2.469 54 F HA 0.653 5.179 4.527 -0.001 0.000 0.332 54 F C 0.665 176.511 175.800 0.077 0.000 1.103 54 F CA -1.093 57.000 58.000 0.156 0.000 0.979 54 F CB 1.574 40.644 39.000 0.118 0.000 1.137 54 F HN -0.149 nan 8.300 nan 0.000 0.463 55 Q N 1.540 121.426 119.800 0.144 0.000 2.506 55 Q HA -0.232 4.108 4.340 -0.001 0.000 0.268 55 Q C -0.820 175.207 176.000 0.046 0.000 1.002 55 Q CA 0.564 56.407 55.803 0.066 0.000 1.052 55 Q CB -1.835 26.950 28.738 0.078 0.000 1.383 55 Q HN 0.840 nan 8.270 nan 0.000 0.537 56 N N -0.759 117.953 118.700 0.019 0.000 2.577 56 N HA 0.390 5.129 4.740 -0.001 0.000 0.285 56 N C -0.226 175.243 175.510 -0.068 0.000 1.658 56 N CA 0.589 53.639 53.050 -0.001 0.000 0.865 56 N CB 1.601 40.115 38.487 0.046 0.000 1.419 56 N HN 0.320 nan 8.380 nan 0.000 0.495 57 G N 1.115 109.808 108.800 -0.178 0.000 2.944 57 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.471 57 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.471 57 G C -1.148 173.496 174.900 -0.426 0.000 1.388 57 G CA -0.839 43.967 45.100 -0.490 0.000 1.087 57 G HN -0.054 nan 8.290 nan 0.000 0.596 58 E N 1.408 121.411 120.200 -0.328 0.000 2.313 58 E HA 0.262 4.611 4.350 -0.001 0.000 0.276 58 E C 1.345 177.954 176.600 0.014 0.000 1.031 58 E CA -0.767 55.564 56.400 -0.115 0.000 0.857 58 E CB 1.999 31.649 29.700 -0.084 0.000 1.040 58 E HN 0.544 nan 8.360 nan 0.000 0.408 59 L N 3.023 124.354 121.223 0.181 0.000 2.217 59 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 59 L C 2.025 178.947 176.870 0.087 0.000 1.107 59 L CA 1.447 56.447 54.840 0.267 0.000 0.783 59 L CB -0.298 41.779 42.059 0.030 0.000 0.919 59 L HN 0.441 nan 8.230 nan 0.000 0.442 60 S N -0.692 115.024 115.700 0.027 0.000 2.383 60 S HA -0.175 4.294 4.470 -0.001 0.000 0.229 60 S C 2.020 176.631 174.600 0.019 0.000 1.030 60 S CA 1.156 59.361 58.200 0.008 0.000 1.002 60 S CB -0.197 62.998 63.200 -0.008 0.000 0.829 60 S HN 0.464 nan 8.310 nan 0.000 0.467 61 K N 0.785 121.194 120.400 0.015 0.000 2.063 61 K HA -0.026 4.293 4.320 -0.001 0.000 0.208 61 K C 0.707 177.336 176.600 0.049 0.000 1.048 61 K CA 0.690 56.986 56.287 0.015 0.000 0.928 61 K CB -0.808 31.680 32.500 -0.019 0.000 0.713 61 K HN 0.286 nan 8.250 nan 0.000 0.442 62 V N 2.766 122.735 119.914 0.093 0.000 2.427 62 V HA 0.135 4.255 4.120 -0.001 0.000 0.268 62 V C 0.168 176.305 176.094 0.073 0.000 1.046 62 V CA -0.218 62.149 62.300 0.112 0.000 0.970 62 V CB 0.598 32.540 31.823 0.199 0.000 1.001 62 V HN 0.149 nan 8.190 nan 0.000 0.476 63 K N 3.040 123.472 120.400 0.054 0.000 2.435 63 K HA 0.831 5.151 4.320 -0.001 0.000 0.251 63 K C -0.138 176.477 176.600 0.025 0.000 0.954 63 K CA -0.085 56.222 56.287 0.034 0.000 0.820 63 K CB 2.495 35.011 32.500 0.026 0.000 1.292 63 K HN 0.852 nan 8.250 nan 0.000 0.436 64 G N 1.191 109.995 108.800 0.008 0.000 2.325 64 G HA2 0.112 4.072 3.960 -0.001 0.000 0.295 64 G HA3 0.112 4.072 3.960 -0.001 0.000 0.295 64 G C -1.155 173.709 174.900 -0.060 0.000 1.274 64 G CA -0.347 44.739 45.100 -0.022 0.000 0.857 64 G HN 0.585 nan 8.290 nan 0.000 0.499 65 K N -1.375 118.930 120.400 -0.158 0.000 2.481 65 K HA 0.546 4.865 4.320 -0.001 0.000 0.210 65 K C 0.678 176.993 176.600 -0.475 0.000 1.161 65 K CA 0.415 56.554 56.287 -0.246 0.000 1.023 65 K CB 1.669 33.996 32.500 -0.287 0.000 0.971 65 K HN 1.059 nan 8.250 nan 0.000 0.577 66 G N 0.335 108.860 108.800 -0.459 0.000 2.667 66 G HA2 0.736 4.695 3.960 -0.001 0.000 0.298 66 G HA3 0.736 4.695 3.960 -0.001 0.000 0.298 66 G C -1.708 173.169 174.900 -0.038 0.000 1.377 66 G CA -0.633 44.227 45.100 -0.400 0.000 0.964 66 G HN 0.272 nan 8.290 nan 0.000 0.493 67 A N 0.473 123.356 122.820 0.105 0.000 2.606 67 A HA 0.854 5.173 4.320 -0.001 0.000 0.293 67 A C -1.007 176.703 177.584 0.210 0.000 1.082 67 A CA -0.581 51.549 52.037 0.155 0.000 0.685 67 A CB 1.363 20.439 19.000 0.127 0.000 1.284 67 A HN 1.865 nan 8.150 nan 0.000 0.408 68 I N -1.554 119.138 120.570 0.203 0.000 2.730 68 I HA 0.959 5.128 4.170 -0.001 0.000 0.298 68 I C -0.017 176.225 176.117 0.209 0.000 1.089 68 I CA -0.756 60.670 61.300 0.210 0.000 1.041 68 I CB 2.452 40.563 38.000 0.186 0.000 1.235 68 I HN 0.961 nan 8.210 nan 0.000 0.423 69 G N 2.728 111.672 108.800 0.240 0.000 2.690 69 G HA2 0.533 4.492 3.960 -0.001 0.000 0.293 69 G HA3 0.533 4.492 3.960 -0.001 0.000 0.293 69 G C -2.226 172.820 174.900 0.244 0.000 1.399 69 G CA -0.490 44.739 45.100 0.216 0.000 0.890 69 G HN 0.932 nan 8.290 nan 0.000 0.485 70 H N 0.089 119.209 119.070 0.084 0.000 2.806 70 H HA 0.593 5.149 4.556 -0.001 0.000 0.367 70 H C -1.700 173.647 175.328 0.030 0.000 1.136 70 H CA -0.487 55.597 56.048 0.060 0.000 1.178 70 H CB 2.485 32.281 29.762 0.056 0.000 1.718 70 H HN 0.333 nan 8.280 nan 0.000 0.540 71 V N 5.969 125.599 119.914 -0.473 0.000 2.409 71 V HA 0.313 4.432 4.120 -0.001 0.000 0.291 71 V C 0.287 176.111 176.094 -0.450 0.000 1.020 71 V CA -0.727 61.383 62.300 -0.316 0.000 0.848 71 V CB 1.433 33.115 31.823 -0.236 0.000 0.990 71 V HN 0.653 nan 8.190 nan 0.000 0.430 72 R N 4.057 124.486 120.500 -0.118 0.000 2.312 72 R HA 0.411 4.750 4.340 -0.001 0.000 0.311 72 R C -1.229 175.141 176.300 0.117 0.000 1.004 72 R CA -0.487 55.660 56.100 0.078 0.000 0.902 72 R CB 0.909 31.366 30.300 0.261 0.000 1.073 72 R HN 0.660 nan 8.270 nan 0.000 0.457 73 Y N 3.341 123.649 120.300 0.013 0.000 2.299 73 Y HA 0.528 5.077 4.550 -0.001 0.000 0.326 73 Y C -0.964 174.970 175.900 0.058 0.000 1.164 73 Y CA -0.230 57.898 58.100 0.046 0.000 1.234 73 Y CB 1.405 39.911 38.460 0.077 0.000 1.219 73 Y HN 0.785 nan 8.280 nan 0.000 0.497 74 A N 3.611 126.514 122.820 0.137 0.000 2.539 74 A HA 0.670 4.989 4.320 -0.001 0.000 0.296 74 A C -0.412 177.245 177.584 0.122 0.000 1.073 74 A CA -0.384 51.767 52.037 0.191 0.000 0.700 74 A CB 0.715 19.771 19.000 0.093 0.000 1.296 74 A HN 0.795 nan 8.150 nan 0.000 0.405 81 Y N 1.321 121.628 120.300 0.011 0.000 2.274 81 Y HA -0.172 4.377 4.550 -0.001 0.000 0.290 81 Y C 2.673 178.572 175.900 -0.002 0.000 1.145 81 Y CA 2.527 60.629 58.100 0.003 0.000 1.203 81 Y CB 0.346 38.805 38.460 -0.002 0.000 0.984 81 Y HN 0.644 nan 8.280 nan 0.000 0.533 82 E N -0.245 119.995 120.200 0.066 0.000 2.267 82 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 82 E C 0.761 177.301 176.600 -0.100 0.000 0.998 82 E CA 1.520 57.910 56.400 -0.017 0.000 0.830 82 E CB -0.599 29.141 29.700 0.066 0.000 0.751 82 E HN 0.591 nan 8.360 nan 0.000 0.491 83 N N 0.762 119.412 118.700 -0.082 0.000 2.299 83 N HA 0.065 4.805 4.740 -0.001 0.000 0.187 83 N C -0.038 175.411 175.510 -0.101 0.000 1.099 83 N CA 0.069 53.082 53.050 -0.061 0.000 0.867 83 N CB 0.986 39.472 38.487 -0.001 0.000 0.974 83 N HN -0.013 nan 8.380 nan 0.000 0.477 84 V N 2.437 122.240 119.914 -0.185 0.000 2.508 84 V HA 0.057 4.177 4.120 -0.001 0.000 0.281 84 V C 0.489 176.460 176.094 -0.204 0.000 1.041 84 V CA 0.030 62.232 62.300 -0.162 0.000 1.016 84 V CB 1.005 32.689 31.823 -0.231 0.000 0.984 84 V HN 0.131 nan 8.190 nan 0.000 0.478 85 Q N 5.589 125.298 119.800 -0.151 0.000 2.252 85 Q HA 0.445 4.785 4.340 -0.001 0.000 0.256 85 Q C -2.503 173.470 176.000 -0.046 0.000 1.020 85 Q CA -2.000 53.668 55.803 -0.224 0.000 0.913 85 Q CB 1.029 29.418 28.738 -0.582 0.000 1.286 85 Q HN 0.451 nan 8.270 nan 0.000 0.480 86 P HA -0.053 nan 4.420 nan 0.000 0.268 86 P C -0.934 176.288 177.300 -0.130 0.000 1.208 86 P CA 0.374 63.443 63.100 -0.052 0.000 0.777 86 P CB 0.400 32.120 31.700 0.034 0.000 0.875 87 L N 2.499 123.636 121.223 -0.144 0.000 2.305 87 L HA 0.347 4.687 4.340 -0.001 0.000 0.281 87 L C 0.238 176.897 176.870 -0.351 0.000 1.085 87 L CA -0.589 54.077 54.840 -0.291 0.000 0.813 87 L CB 0.385 42.305 42.059 -0.232 0.000 1.157 87 L HN 0.273 nan 8.230 nan 0.000 0.436 88 L N 4.028 124.951 121.223 -0.501 0.000 2.346 88 L HA 0.641 4.980 4.340 -0.001 0.000 0.276 88 L C -1.280 175.239 176.870 -0.586 0.000 1.006 88 L CA 0.071 54.702 54.840 -0.348 0.000 0.817 88 L CB 1.491 43.464 42.059 -0.143 0.000 1.272 88 L HN 0.200 nan 8.230 nan 0.000 0.421 89 F N 3.863 123.824 119.950 0.018 0.000 2.547 89 F HA 0.673 5.199 4.527 -0.001 0.000 0.316 89 F C 0.159 175.967 175.800 0.014 0.000 1.121 89 F CA -0.610 57.398 58.000 0.014 0.000 0.911 89 F CB 1.838 40.842 39.000 0.006 0.000 1.179 89 F HN 0.345 nan 8.300 nan 0.000 0.443 90 R N 0.908 121.532 120.500 0.207 0.000 2.873 90 R HA 0.865 5.204 4.340 -0.001 0.000 0.264 90 R C -0.811 175.546 176.300 0.095 0.000 1.026 90 R CA -1.048 55.125 56.100 0.121 0.000 1.002 90 R CB 2.285 32.634 30.300 0.081 0.000 1.174 90 R HN 0.736 nan 8.270 nan 0.000 0.488 91 S N -0.452 115.283 115.700 0.058 0.000 2.579 91 S HA 0.124 4.594 4.470 -0.001 0.000 0.272 91 S C 0.371 174.985 174.600 0.022 0.000 1.141 91 S CA -0.866 57.352 58.200 0.031 0.000 0.843 91 S CB 2.100 65.307 63.200 0.013 0.000 1.122 91 S HN 0.505 nan 8.310 nan 0.000 0.468 92 Q N 1.943 121.751 119.800 0.013 0.000 2.084 92 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 92 Q C 0.721 176.726 176.000 0.009 0.000 0.978 92 Q CA 1.808 57.617 55.803 0.011 0.000 0.844 92 Q CB -0.472 28.269 28.738 0.005 0.000 0.898 92 Q HN 0.820 nan 8.270 nan 0.000 0.426 93 N N -0.657 118.045 118.700 0.003 0.000 2.239 93 N HA 0.061 4.801 4.740 -0.001 0.000 0.208 93 N C 0.375 175.883 175.510 -0.003 0.000 1.200 93 N CA 0.064 53.115 53.050 0.002 0.000 0.895 93 N CB 0.425 38.911 38.487 -0.001 0.000 1.085 93 N HN 0.225 nan 8.380 nan 0.000 0.500 94 N N 0.925 119.620 118.700 -0.008 0.000 2.200 94 N HA 0.170 4.909 4.740 -0.001 0.000 0.224 94 N C 1.053 176.557 175.510 -0.010 0.000 1.179 94 N CA 0.404 53.441 53.050 -0.020 0.000 0.877 94 N CB 1.968 40.434 38.487 -0.036 0.000 1.072 94 N HN 0.179 nan 8.380 nan 0.000 0.519 95 G N 1.100 109.905 108.800 0.008 0.000 2.601 95 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.261 95 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.261 95 G C -0.602 174.320 174.900 0.037 0.000 1.289 95 G CA -0.151 44.963 45.100 0.023 0.000 0.920 95 G HN 0.281 nan 8.290 nan 0.000 0.571 96 S N -1.099 114.631 115.700 0.050 0.000 2.607 96 S HA 0.770 5.239 4.470 -0.001 0.000 0.303 96 S C -0.749 173.901 174.600 0.083 0.000 1.086 96 S CA -0.318 57.928 58.200 0.078 0.000 0.995 96 S CB 1.945 65.193 63.200 0.081 0.000 1.084 96 S HN 1.291 nan 8.310 nan 0.000 0.507 97 L N 1.889 123.190 121.223 0.130 0.000 2.476 97 L HA 0.782 5.121 4.340 -0.001 0.000 0.269 97 L C -0.913 176.069 176.870 0.187 0.000 0.965 97 L CA -0.119 54.802 54.840 0.136 0.000 0.845 97 L CB 1.285 43.415 42.059 0.117 0.000 1.259 97 L HN 0.799 nan 8.230 nan 0.000 0.403 98 A N 5.551 128.446 122.820 0.125 0.000 2.337 98 A HA 0.949 5.268 4.320 -0.001 0.000 0.329 98 A C -1.487 176.162 177.584 0.107 0.000 1.146 98 A CA -0.479 51.617 52.037 0.098 0.000 0.800 98 A CB 1.084 20.130 19.000 0.077 0.000 1.220 98 A HN 0.651 nan 8.150 nan 0.000 0.472 99 L N 0.886 122.172 121.223 0.105 0.000 2.445 99 L HA 0.819 5.159 4.340 -0.001 0.000 0.262 99 L C -0.103 176.846 176.870 0.133 0.000 0.974 99 L CA -0.500 54.415 54.840 0.126 0.000 0.822 99 L CB 2.370 44.501 42.059 0.120 0.000 1.339 99 L HN 0.850 nan 8.230 nan 0.000 0.409 100 A N 0.868 123.815 122.820 0.211 0.000 2.455 100 A HA 0.669 4.988 4.320 -0.001 0.000 0.300 100 A C -1.771 176.021 177.584 0.346 0.000 1.040 100 A CA -0.425 51.723 52.037 0.187 0.000 0.697 100 A CB 1.431 20.543 19.000 0.187 0.000 1.265 100 A HN 0.870 nan 8.150 nan 0.000 0.407 101 H N 2.226 121.363 119.070 0.112 0.000 2.572 101 H HA 0.553 5.109 4.556 -0.001 0.000 0.359 101 H C -1.245 174.103 175.328 0.033 0.000 1.134 101 H CA -0.586 55.437 56.048 -0.041 0.000 1.187 101 H CB 1.475 31.217 29.762 -0.033 0.000 1.597 101 H HN 0.784 nan 8.280 nan 0.000 0.524 102 N N 3.656 122.161 118.700 -0.326 0.000 2.461 102 N HA 0.455 5.195 4.740 -0.001 0.000 0.284 102 N C -0.793 174.366 175.510 -0.584 0.000 1.049 102 N CA 0.158 52.972 53.050 -0.394 0.000 0.889 102 N CB 1.822 40.223 38.487 -0.144 0.000 1.365 102 N HN 0.990 nan 8.380 nan 0.000 0.499 103 G N 2.225 110.622 108.800 -0.672 0.000 2.291 103 G HA2 0.020 3.979 3.960 -0.001 0.000 0.249 103 G HA3 0.020 3.979 3.960 -0.001 0.000 0.249 103 G C -1.941 172.862 174.900 -0.162 0.000 1.340 103 G CA -0.852 44.073 45.100 -0.293 0.000 1.017 103 G HN 0.724 nan 8.290 nan 0.000 0.470 104 N N -1.032 117.786 118.700 0.196 0.000 2.516 104 N HA 0.523 5.263 4.740 -0.001 0.000 0.268 104 N C -1.178 174.520 175.510 0.314 0.000 1.096 104 N CA -0.643 52.565 53.050 0.262 0.000 0.954 104 N CB 1.535 40.095 38.487 0.122 0.000 1.676 104 N HN 0.592 nan 8.380 nan 0.000 0.490 105 L N 3.423 124.805 121.223 0.266 0.000 2.261 105 L HA 0.384 4.723 4.340 -0.001 0.000 0.289 105 L C 1.131 178.087 176.870 0.144 0.000 1.059 105 L CA -0.589 54.374 54.840 0.205 0.000 0.816 105 L CB 1.409 43.538 42.059 0.117 0.000 1.191 105 L HN 0.496 nan 8.230 nan 0.000 0.431 106 V N 3.851 123.858 119.914 0.155 0.000 3.380 106 V HA -0.109 4.011 4.120 -0.001 0.000 0.268 106 V C 1.474 177.657 176.094 0.147 0.000 1.168 106 V CA 1.497 63.839 62.300 0.070 0.000 1.156 106 V CB -0.504 31.309 31.823 -0.017 0.000 0.785 106 V HN 1.027 nan 8.190 nan 0.000 0.487 107 N N -0.474 118.334 118.700 0.181 0.000 2.177 107 N HA 0.219 4.959 4.740 -0.001 0.000 0.218 107 N C 1.290 176.809 175.510 0.016 0.000 1.182 107 N CA 0.635 53.762 53.050 0.128 0.000 0.882 107 N CB 0.339 38.885 38.487 0.097 0.000 1.052 107 N HN 0.229 nan 8.380 nan 0.000 0.519 108 A N 1.098 123.925 122.820 0.012 0.000 1.917 108 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 108 A C 2.112 179.640 177.584 -0.094 0.000 1.182 108 A CA 2.371 54.381 52.037 -0.045 0.000 0.633 108 A CB -1.394 17.583 19.000 -0.037 0.000 0.819 108 A HN 0.389 nan 8.150 nan 0.000 0.448 109 T N -0.211 114.298 114.554 -0.075 0.000 2.607 109 T HA -0.266 4.083 4.350 -0.001 0.000 0.267 109 T C 2.017 176.664 174.700 -0.087 0.000 1.049 109 T CA 1.734 63.781 62.100 -0.089 0.000 1.162 109 T CB -0.413 68.418 68.868 -0.063 0.000 0.863 109 T HN 0.621 nan 8.240 nan 0.000 0.424 110 Q N 0.279 120.031 119.800 -0.080 0.000 1.978 110 Q HA -0.181 4.159 4.340 -0.001 0.000 0.211 110 Q C 2.409 178.366 176.000 -0.071 0.000 1.013 110 Q CA 1.847 57.596 55.803 -0.091 0.000 0.869 110 Q CB -0.521 28.133 28.738 -0.140 0.000 0.953 110 Q HN 0.403 nan 8.270 nan 0.000 0.415 111 L N 0.551 121.734 121.223 -0.067 0.000 2.079 111 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 111 L C 2.307 179.174 176.870 -0.005 0.000 1.081 111 L CA 1.524 56.343 54.840 -0.034 0.000 0.752 111 L CB -0.342 41.700 42.059 -0.029 0.000 0.896 111 L HN 0.113 nan 8.230 nan 0.000 0.433 112 K N -0.573 119.768 120.400 -0.098 0.000 2.026 112 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 112 K C 2.217 178.834 176.600 0.028 0.000 1.048 112 K CA 1.569 57.745 56.287 -0.185 0.000 0.929 112 K CB -0.173 32.048 32.500 -0.466 0.000 0.713 112 K HN 0.400 nan 8.250 nan 0.000 0.439 113 Q N 0.624 120.417 119.800 -0.012 0.000 2.061 113 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 113 Q C 2.219 178.247 176.000 0.046 0.000 0.984 113 Q CA 1.655 57.472 55.803 0.023 0.000 0.846 113 Q CB -0.109 28.623 28.738 -0.010 0.000 0.902 113 Q HN 0.367 nan 8.270 nan 0.000 0.421 114 Q N 0.413 120.230 119.800 0.028 0.000 2.061 114 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 114 Q C 2.142 178.178 176.000 0.061 0.000 0.984 114 Q CA 1.232 57.051 55.803 0.028 0.000 0.846 114 Q CB -0.204 28.537 28.738 0.006 0.000 0.902 114 Q HN 0.365 nan 8.270 nan 0.000 0.421 115 L N 0.386 121.685 121.223 0.127 0.000 2.201 115 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 115 L C 2.165 179.126 176.870 0.152 0.000 1.105 115 L CA 0.957 55.894 54.840 0.163 0.000 0.775 115 L CB -0.128 42.138 42.059 0.346 0.000 0.913 115 L HN 0.246 nan 8.230 nan 0.000 0.440 116 E N -0.363 119.969 120.200 0.219 0.000 2.112 116 E HA -0.134 4.215 4.350 -0.001 0.000 0.190 116 E C 1.745 178.386 176.600 0.069 0.000 0.979 116 E CA 0.534 57.036 56.400 0.169 0.000 0.814 116 E CB 0.143 29.965 29.700 0.205 0.000 0.762 116 E HN 0.442 nan 8.360 nan 0.000 0.460 117 N N 0.928 119.659 118.700 0.052 0.000 2.244 117 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 117 N C 1.274 176.785 175.510 0.002 0.000 1.016 117 N CA 0.877 53.939 53.050 0.020 0.000 0.866 117 N CB -0.007 38.488 38.487 0.013 0.000 0.980 117 N HN 0.264 nan 8.380 nan 0.000 0.430 118 Q N -0.662 119.137 119.800 -0.002 0.000 2.482 118 Q HA 0.198 4.538 4.340 -0.001 0.000 0.209 118 Q C 0.520 176.488 176.000 -0.053 0.000 0.961 118 Q CA 0.480 56.266 55.803 -0.029 0.000 0.945 118 Q CB 0.432 29.149 28.738 -0.035 0.000 1.012 118 Q HN 0.400 nan 8.270 nan 0.000 0.515 119 G N 0.467 109.238 108.800 -0.048 0.000 2.138 119 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.193 119 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.193 119 G C -0.062 174.758 174.900 -0.133 0.000 0.998 119 G CA -0.164 44.894 45.100 -0.071 0.000 0.668 119 G HN 0.203 nan 8.290 nan 0.000 0.516 120 S N 0.384 115.981 115.700 -0.172 0.000 2.545 120 S HA 0.615 5.084 4.470 -0.001 0.000 0.275 120 S C 0.800 175.253 174.600 -0.246 0.000 1.299 120 S CA -0.272 57.706 58.200 -0.369 0.000 1.048 120 S CB 0.702 63.577 63.200 -0.542 0.000 0.938 120 S HN 0.333 nan 8.310 nan 0.000 0.496 121 I N 3.610 124.026 120.570 -0.257 0.000 2.353 121 I HA 0.325 4.495 4.170 -0.001 0.000 0.293 121 I C -0.905 175.148 176.117 -0.106 0.000 0.992 121 I CA -0.312 60.934 61.300 -0.089 0.000 1.268 121 I CB 0.844 38.825 38.000 -0.032 0.000 1.387 121 I HN 0.464 nan 8.210 nan 0.000 0.478 122 F N 4.498 124.532 119.950 0.140 0.000 2.427 122 F HA 0.330 4.856 4.527 -0.001 0.000 0.346 122 F C 1.214 177.054 175.800 0.067 0.000 1.120 122 F CA -0.276 57.780 58.000 0.093 0.000 1.033 122 F CB 1.464 40.484 39.000 0.034 0.000 1.126 122 F HN 0.449 nan 8.300 nan 0.000 0.462 123 Q N 0.579 120.520 119.800 0.236 0.000 2.353 123 Q HA 0.102 4.442 4.340 -0.001 0.000 0.240 123 Q C 0.781 176.862 176.000 0.135 0.000 0.868 123 Q CA 0.283 56.182 55.803 0.161 0.000 0.944 123 Q CB 0.928 29.752 28.738 0.143 0.000 1.104 123 Q HN 0.762 nan 8.270 nan 0.000 0.531 124 T N -3.171 111.471 114.554 0.147 0.000 2.919 124 T HA 0.349 4.698 4.350 -0.001 0.000 0.282 124 T C 0.602 175.349 174.700 0.078 0.000 1.020 124 T CA -0.615 61.541 62.100 0.093 0.000 0.994 124 T CB 1.801 70.709 68.868 0.067 0.000 1.180 124 T HN -0.181 nan 8.240 nan 0.000 0.566 125 S N 0.139 115.864 115.700 0.042 0.000 2.540 125 S HA 0.298 4.768 4.470 -0.001 0.000 0.218 125 S C 0.770 175.372 174.600 0.003 0.000 0.977 125 S CA -0.209 57.998 58.200 0.012 0.000 0.918 125 S CB -0.592 62.618 63.200 0.017 0.000 0.806 125 S HN 0.956 nan 8.310 nan 0.000 0.496 126 S N 0.805 116.521 115.700 0.027 0.000 2.584 126 S HA 0.271 4.741 4.470 -0.001 0.000 0.273 126 S C 0.512 175.140 174.600 0.047 0.000 1.311 126 S CA -0.550 57.680 58.200 0.050 0.000 1.034 126 S CB 0.841 64.076 63.200 0.059 0.000 0.939 126 S HN 0.120 nan 8.310 nan 0.000 0.513 127 D N 2.433 122.891 120.400 0.097 0.000 2.149 127 D HA -0.080 4.560 4.640 -0.001 0.000 0.198 127 D C 1.828 178.183 176.300 0.091 0.000 0.990 127 D CA 1.703 55.754 54.000 0.085 0.000 0.839 127 D CB -0.929 39.969 40.800 0.162 0.000 0.948 127 D HN 0.735 nan 8.370 nan 0.000 0.460 128 T N 0.558 115.219 114.554 0.178 0.000 2.778 128 T HA -0.187 4.162 4.350 -0.001 0.000 0.269 128 T C 1.732 176.490 174.700 0.097 0.000 1.050 128 T CA 1.191 63.410 62.100 0.198 0.000 1.137 128 T CB -0.068 68.921 68.868 0.202 0.000 0.860 128 T HN 0.300 nan 8.240 nan 0.000 0.468 129 E N 0.232 120.490 120.200 0.097 0.000 2.107 129 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 129 E C 2.276 178.855 176.600 -0.034 0.000 0.982 129 E CA 0.626 57.071 56.400 0.076 0.000 0.809 129 E CB 0.016 29.796 29.700 0.132 0.000 0.756 129 E HN 0.272 nan 8.360 nan 0.000 0.459 130 V N 1.658 121.602 119.914 0.049 0.000 2.282 130 V HA -0.289 3.831 4.120 -0.001 0.000 0.249 130 V C 2.502 178.586 176.094 -0.017 0.000 1.057 130 V CA 1.690 64.042 62.300 0.086 0.000 1.032 130 V CB -0.569 31.243 31.823 -0.019 0.000 0.645 130 V HN 0.330 nan 8.190 nan 0.000 0.447 131 L N 0.910 122.051 121.223 -0.136 0.000 2.079 131 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 131 L C 2.427 179.161 176.870 -0.226 0.000 1.081 131 L CA 2.394 57.057 54.840 -0.294 0.000 0.752 131 L CB -0.970 40.719 42.059 -0.617 0.000 0.896 131 L HN 0.229 nan 8.230 nan 0.000 0.433 132 A N -1.463 121.255 122.820 -0.170 0.000 1.902 132 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 132 A C 2.211 179.712 177.584 -0.138 0.000 1.181 132 A CA 1.926 53.835 52.037 -0.213 0.000 0.623 132 A CB -1.041 17.747 19.000 -0.354 0.000 0.818 132 A HN 0.734 nan 8.150 nan 0.000 0.443 133 H N -0.596 118.335 119.070 -0.232 0.000 2.363 133 H HA 0.009 4.565 4.556 -0.001 0.000 0.301 133 H C 2.040 177.271 175.328 -0.162 0.000 1.074 133 H CA 1.077 56.991 56.048 -0.224 0.000 1.354 133 H CB -0.099 29.549 29.762 -0.189 0.000 1.397 133 H HN 0.365 nan 8.280 nan 0.000 0.516 134 L N 0.496 121.722 121.223 0.005 0.000 2.042 134 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 134 L C 2.413 179.224 176.870 -0.100 0.000 1.076 134 L CA 1.145 55.950 54.840 -0.057 0.000 0.749 134 L CB -0.436 41.568 42.059 -0.092 0.000 0.893 134 L HN 0.292 nan 8.230 nan 0.000 0.432 135 I N -0.112 120.375 120.570 -0.138 0.000 2.226 135 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 135 I C 2.706 178.747 176.117 -0.127 0.000 1.100 135 I CA 1.186 62.396 61.300 -0.151 0.000 1.374 135 I CB -0.190 37.701 38.000 -0.181 0.000 1.057 135 I HN 0.191 nan 8.210 nan 0.000 0.413 136 K N 1.862 122.176 120.400 -0.144 0.000 1.984 136 K HA -0.092 4.227 4.320 -0.001 0.000 0.209 136 K C 1.225 177.753 176.600 -0.121 0.000 1.046 136 K CA 1.469 57.666 56.287 -0.150 0.000 0.934 136 K CB -0.179 32.196 32.500 -0.209 0.000 0.717 136 K HN 0.111 nan 8.250 nan 0.000 0.438 137 R N 0.880 121.302 120.500 -0.129 0.000 4.902 137 R HA 0.107 4.446 4.340 -0.001 0.000 0.201 137 R C -0.355 175.912 176.300 -0.055 0.000 2.020 137 R CA -0.044 55.997 56.100 -0.098 0.000 1.674 137 R CB -0.321 29.910 30.300 -0.114 0.000 1.349 137 R HN 0.044 nan 8.270 nan 0.000 0.813 138 S N -1.374 114.305 115.700 -0.035 0.000 2.526 138 S HA 0.444 4.914 4.470 -0.001 0.000 0.293 138 S C 1.204 175.835 174.600 0.051 0.000 1.092 138 S CA -0.694 57.520 58.200 0.024 0.000 0.980 138 S CB 1.779 64.992 63.200 0.023 0.000 1.048 138 S HN 0.328 nan 8.310 nan 0.000 0.483 139 G N 1.904 110.749 108.800 0.075 0.000 2.408 139 G HA2 0.024 3.984 3.960 -0.001 0.000 0.217 139 G HA3 0.024 3.984 3.960 -0.001 0.000 0.217 139 G C 0.282 175.202 174.900 0.032 0.000 1.150 139 G CA 0.625 45.721 45.100 -0.006 0.000 0.776 139 G HN 0.815 nan 8.290 nan 0.000 0.542 140 H N -1.336 117.736 119.070 0.004 0.000 2.836 140 H HA 0.200 4.755 4.556 -0.001 0.000 0.368 140 H C 0.874 176.245 175.328 0.071 0.000 1.164 140 H CA -0.455 55.616 56.048 0.039 0.000 1.425 140 H CB 0.442 30.214 29.762 0.017 0.000 1.414 140 H HN 0.025 nan 8.280 nan 0.000 0.614 141 F N 0.951 120.957 119.950 0.092 0.000 2.084 141 F HA -0.114 4.412 4.527 -0.001 0.000 0.296 141 F C 1.115 176.931 175.800 0.027 0.000 1.111 141 F CA 1.404 59.425 58.000 0.034 0.000 1.224 141 F CB -0.314 38.697 39.000 0.019 0.000 0.991 141 F HN 0.609 nan 8.300 nan 0.000 0.471 142 T N -1.002 113.483 114.554 -0.114 0.000 2.934 142 T HA 0.314 4.663 4.350 -0.001 0.000 0.283 142 T C 0.950 175.559 174.700 -0.151 0.000 1.005 142 T CA -0.391 61.570 62.100 -0.232 0.000 1.041 142 T CB 1.576 70.373 68.868 -0.118 0.000 1.042 142 T HN 0.205 nan 8.240 nan 0.000 0.505 143 L N 1.456 122.574 121.223 -0.174 0.000 2.017 143 L HA 0.062 4.401 4.340 -0.001 0.000 0.208 143 L C 2.651 179.432 176.870 -0.148 0.000 1.073 143 L CA 1.941 56.690 54.840 -0.151 0.000 0.745 143 L CB -1.082 40.892 42.059 -0.143 0.000 0.894 143 L HN 0.954 nan 8.230 nan 0.000 0.432 144 K N -0.793 119.528 120.400 -0.132 0.000 2.089 144 K HA -0.257 4.062 4.320 -0.001 0.000 0.210 144 K C 1.656 178.171 176.600 -0.143 0.000 1.048 144 K CA 2.161 58.376 56.287 -0.121 0.000 0.926 144 K CB -0.259 32.188 32.500 -0.088 0.000 0.714 144 K HN 0.462 nan 8.250 nan 0.000 0.448 145 D N 0.162 120.474 120.400 -0.146 0.000 2.183 145 D HA -0.086 4.553 4.640 -0.001 0.000 0.205 145 D C 2.075 178.115 176.300 -0.433 0.000 0.962 145 D CA 0.844 54.701 54.000 -0.238 0.000 0.849 145 D CB 0.006 40.737 40.800 -0.115 0.000 0.978 145 D HN 0.374 nan 8.370 nan 0.000 0.488 146 Q N 0.341 119.974 119.800 -0.278 0.000 2.096 146 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 146 Q C 2.362 178.210 176.000 -0.252 0.000 0.982 146 Q CA 0.914 56.577 55.803 -0.235 0.000 0.850 146 Q CB 0.063 28.721 28.738 -0.132 0.000 0.901 146 Q HN 0.317 nan 8.270 nan 0.000 0.422 147 I N 0.599 121.021 120.570 -0.246 0.000 2.163 147 I HA -0.299 3.871 4.170 -0.001 0.000 0.240 147 I C 2.139 178.071 176.117 -0.308 0.000 1.081 147 I CA 1.249 62.382 61.300 -0.279 0.000 1.353 147 I CB -0.212 37.634 38.000 -0.256 0.000 1.054 147 I HN 0.106 nan 8.210 nan 0.000 0.407 148 K N 0.559 120.802 120.400 -0.263 0.000 2.059 148 K HA -0.280 4.039 4.320 -0.001 0.000 0.212 148 K C 1.958 178.444 176.600 -0.190 0.000 1.050 148 K CA 2.093 58.256 56.287 -0.207 0.000 0.927 148 K CB -0.582 31.857 32.500 -0.101 0.000 0.714 148 K HN 0.437 nan 8.250 nan 0.000 0.447 149 N N 0.495 119.044 118.700 -0.253 0.000 2.084 149 N HA -0.148 4.591 4.740 -0.001 0.000 0.190 149 N C 1.568 176.996 175.510 -0.137 0.000 1.030 149 N CA 1.508 54.447 53.050 -0.186 0.000 0.849 149 N CB 0.072 38.378 38.487 -0.302 0.000 1.012 149 N HN 0.023 nan 8.380 nan 0.000 0.423 150 S N 1.176 116.760 115.700 -0.194 0.000 2.382 150 S HA -0.033 4.436 4.470 -0.001 0.000 0.228 150 S C 2.095 176.555 174.600 -0.234 0.000 1.027 150 S CA 0.658 58.740 58.200 -0.196 0.000 0.991 150 S CB -0.242 62.812 63.200 -0.243 0.000 0.823 150 S HN 0.297 nan 8.310 nan 0.000 0.469 151 L N 1.838 122.870 121.223 -0.318 0.000 2.046 151 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 151 L C 2.609 179.404 176.870 -0.125 0.000 1.077 151 L CA 1.472 56.071 54.840 -0.402 0.000 0.747 151 L CB -0.792 40.806 42.059 -0.769 0.000 0.896 151 L HN 0.421 nan 8.230 nan 0.000 0.432 152 S N -0.994 114.698 115.700 -0.013 0.000 2.547 152 S HA -0.088 4.381 4.470 -0.001 0.000 0.235 152 S C 1.648 176.297 174.600 0.082 0.000 0.980 152 S CA 0.723 59.001 58.200 0.130 0.000 0.941 152 S CB -0.262 63.012 63.200 0.124 0.000 0.763 152 S HN 0.422 nan 8.310 nan 0.000 0.532 153 M N 0.591 120.197 119.600 0.010 0.000 2.465 153 M HA 0.340 4.819 4.480 -0.001 0.000 0.249 153 M C -0.154 176.156 176.300 0.018 0.000 1.130 153 M CA 0.157 55.462 55.300 0.008 0.000 1.067 153 M CB -0.093 32.491 32.600 -0.026 0.000 1.394 153 M HN 0.219 nan 8.290 nan 0.000 0.483 154 L N 1.927 123.152 121.223 0.003 0.000 2.349 154 L HA 0.274 4.614 4.340 -0.001 0.000 0.275 154 L C 0.177 177.172 176.870 0.209 0.000 1.115 154 L CA -0.252 54.601 54.840 0.022 0.000 0.820 154 L CB 0.271 42.195 42.059 -0.225 0.000 1.135 154 L HN 0.014 nan 8.230 nan 0.000 0.445 155 K N 2.662 123.206 120.400 0.241 0.000 2.323 155 K HA 0.786 5.106 4.320 -0.001 0.000 0.259 155 K C 0.088 176.889 176.600 0.336 0.000 0.947 155 K CA -0.289 56.188 56.287 0.316 0.000 0.819 155 K CB 2.127 34.853 32.500 0.377 0.000 1.109 155 K HN 0.874 nan 8.250 nan 0.000 0.429 156 G N 1.077 110.097 108.800 0.366 0.000 2.265 156 G HA2 0.166 4.125 3.960 -0.001 0.000 0.246 156 G HA3 0.166 4.125 3.960 -0.001 0.000 0.246 156 G C -1.621 173.488 174.900 0.347 0.000 1.299 156 G CA -0.390 44.953 45.100 0.406 0.000 1.117 156 G HN 0.647 nan 8.290 nan 0.000 0.485 157 A N -0.214 122.838 122.820 0.388 0.000 2.301 157 A HA 0.923 5.243 4.320 -0.001 0.000 0.312 157 A C -0.667 177.103 177.584 0.309 0.000 1.182 157 A CA 0.245 52.383 52.037 0.168 0.000 0.826 157 A CB 0.430 19.529 19.000 0.164 0.000 1.134 157 A HN 2.193 nan 8.150 nan 0.000 0.501 158 Y N -0.866 119.485 120.300 0.085 0.000 2.333 158 Y HA 0.647 5.196 4.550 -0.001 0.000 0.319 158 Y C -0.567 175.261 175.900 -0.119 0.000 1.200 158 Y CA -1.005 57.079 58.100 -0.026 0.000 1.084 158 Y CB 0.533 38.834 38.460 -0.266 0.000 1.268 158 Y HN 0.905 nan 8.280 nan 0.000 0.422 159 A N 4.118 126.923 122.820 -0.024 0.000 2.303 159 A HA 0.853 5.172 4.320 -0.001 0.000 0.320 159 A C -1.936 175.635 177.584 -0.022 0.000 1.192 159 A CA -0.549 51.501 52.037 0.023 0.000 0.821 159 A CB 0.526 19.531 19.000 0.009 0.000 1.188 159 A HN 0.573 nan 8.150 nan 0.000 0.492 160 F N 1.576 121.678 119.950 0.253 0.000 2.507 160 F HA 0.550 5.077 4.527 -0.001 0.000 0.325 160 F C -0.216 175.657 175.800 0.120 0.000 1.116 160 F CA -0.652 57.457 58.000 0.181 0.000 0.930 160 F CB 2.068 41.125 39.000 0.095 0.000 1.146 160 F HN 0.392 nan 8.300 nan 0.000 0.447 161 L N 5.236 126.662 121.223 0.337 0.000 2.313 161 L HA 0.649 4.988 4.340 -0.001 0.000 0.283 161 L C -0.829 176.152 176.870 0.184 0.000 1.013 161 L CA -0.486 54.483 54.840 0.216 0.000 0.816 161 L CB 1.697 43.867 42.059 0.185 0.000 1.236 161 L HN 0.493 nan 8.230 nan 0.000 0.419 162 I N 4.622 125.259 120.570 0.112 0.000 2.582 162 I HA 0.587 4.756 4.170 -0.001 0.000 0.292 162 I C -0.459 175.691 176.117 0.055 0.000 1.066 162 I CA -0.467 60.870 61.300 0.062 0.000 1.053 162 I CB 2.207 40.196 38.000 -0.018 0.000 1.241 162 I HN 0.638 nan 8.210 nan 0.000 0.421 163 M N 3.926 123.570 119.600 0.074 0.000 2.603 163 M HA 0.717 5.196 4.480 -0.001 0.000 0.275 163 M C -1.207 175.149 176.300 0.093 0.000 1.226 163 M CA -0.328 55.021 55.300 0.082 0.000 0.870 163 M CB 2.505 35.211 32.600 0.176 0.000 1.716 163 M HN 0.558 nan 8.290 nan 0.000 0.482 164 T N -2.029 112.576 114.554 0.085 0.000 2.773 164 T HA 0.542 4.891 4.350 -0.001 0.000 0.278 164 T C 0.457 175.248 174.700 0.151 0.000 1.011 164 T CA -0.336 61.813 62.100 0.082 0.000 1.014 164 T CB 1.378 70.257 68.868 0.018 0.000 1.293 164 T HN 0.784 nan 8.240 nan 0.000 0.554 165 E N 0.529 120.806 120.200 0.129 0.000 2.187 165 E HA -0.094 4.255 4.350 -0.001 0.000 0.199 165 E C 1.892 178.646 176.600 0.257 0.000 1.004 165 E CA 2.398 58.899 56.400 0.167 0.000 0.813 165 E CB -0.364 29.400 29.700 0.106 0.000 0.736 165 E HN 0.868 nan 8.360 nan 0.000 0.468 166 T N -3.860 110.792 114.554 0.164 0.000 2.959 166 T HA 0.285 4.635 4.350 -0.001 0.000 0.254 166 T C 0.437 175.038 174.700 -0.165 0.000 1.003 166 T CA -0.364 61.812 62.100 0.127 0.000 0.950 166 T CB 0.588 69.479 68.868 0.038 0.000 1.090 166 T HN -0.072 nan 8.240 nan 0.000 0.503 167 E N 0.091 120.053 120.200 -0.396 0.000 2.449 167 E HA 0.605 4.954 4.350 -0.001 0.000 0.278 167 E C -1.771 174.411 176.600 -0.697 0.000 0.992 167 E CA -0.873 55.038 56.400 -0.815 0.000 0.807 167 E CB 2.609 32.052 29.700 -0.427 0.000 1.350 167 E HN 0.170 nan 8.360 nan 0.000 0.462 168 M N 2.170 121.344 119.600 -0.708 0.000 2.326 168 M HA 0.559 5.038 4.480 -0.001 0.000 0.306 168 M C -1.947 174.233 176.300 -0.200 0.000 1.054 168 M CA -0.503 54.646 55.300 -0.251 0.000 0.922 168 M CB 1.198 33.784 32.600 -0.023 0.000 1.632 168 M HN 0.516 nan 8.290 nan 0.000 0.436 169 I N 4.631 125.144 120.570 -0.095 0.000 2.498 169 I HA 0.557 4.727 4.170 -0.001 0.000 0.290 169 I C -1.248 174.871 176.117 0.002 0.000 1.032 169 I CA -0.748 60.508 61.300 -0.073 0.000 1.073 169 I CB 2.298 40.242 38.000 -0.094 0.000 1.251 169 I HN 0.407 nan 8.210 nan 0.000 0.426 170 V N 5.132 125.062 119.914 0.026 0.000 2.656 170 V HA 0.911 5.031 4.120 -0.001 0.000 0.307 170 V C -0.412 175.765 176.094 0.138 0.000 1.051 170 V CA -0.526 61.831 62.300 0.094 0.000 0.893 170 V CB 1.736 33.603 31.823 0.073 0.000 0.999 170 V HN 0.805 nan 8.190 nan 0.000 0.426 171 A N 4.110 127.067 122.820 0.228 0.000 2.520 171 A HA 0.894 5.213 4.320 -0.001 0.000 0.298 171 A C -1.845 175.984 177.584 0.409 0.000 1.051 171 A CA -0.476 51.758 52.037 0.328 0.000 0.690 171 A CB 1.814 20.936 19.000 0.204 0.000 1.281 171 A HN 0.917 nan 8.150 nan 0.000 0.402 172 L N 1.821 123.298 121.223 0.424 0.000 2.365 172 L HA 0.632 4.971 4.340 -0.001 0.000 0.273 172 L C -0.193 176.755 176.870 0.131 0.000 1.000 172 L CA -0.282 54.680 54.840 0.203 0.000 0.819 172 L CB 1.669 43.774 42.059 0.077 0.000 1.284 172 L HN 0.904 nan 8.230 nan 0.000 0.418 173 D N 5.061 125.190 120.400 -0.453 0.000 2.449 173 D HA 0.069 4.708 4.640 -0.001 0.000 0.236 173 D C -1.994 174.139 176.300 -0.278 0.000 1.149 173 D CA -0.844 52.687 54.000 -0.783 0.000 0.878 173 D CB 0.481 40.537 40.800 -1.241 0.000 1.198 173 D HN 0.504 nan 8.370 nan 0.000 0.446 174 P HA -0.051 nan 4.420 nan 0.000 0.247 174 P C -0.306 176.901 177.300 -0.154 0.000 1.225 174 P CA 0.457 63.448 63.100 -0.182 0.000 0.768 174 P CB 0.059 31.669 31.700 -0.151 0.000 1.020 175 N N -0.232 118.366 118.700 -0.171 0.000 2.325 175 N HA 0.151 4.890 4.740 -0.001 0.000 0.182 175 N C 1.266 176.668 175.510 -0.181 0.000 1.088 175 N CA 0.688 53.637 53.050 -0.168 0.000 0.879 175 N CB -0.585 37.792 38.487 -0.183 0.000 0.983 175 N HN 0.027 nan 8.380 nan 0.000 0.471 176 G N 1.195 109.884 108.800 -0.185 0.000 2.390 176 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.299 176 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.299 176 G C 0.745 175.550 174.900 -0.157 0.000 1.002 176 G CA 0.381 45.387 45.100 -0.157 0.000 0.979 176 G HN 0.320 nan 8.290 nan 0.000 0.513 177 L N -1.518 119.587 121.223 -0.197 0.000 2.042 177 L HA 0.012 4.351 4.340 -0.001 0.000 0.210 177 L C 1.964 178.745 176.870 -0.149 0.000 1.076 177 L CA 1.195 55.910 54.840 -0.209 0.000 0.749 177 L CB -0.179 41.696 42.059 -0.307 0.000 0.893 177 L HN 0.232 nan 8.230 nan 0.000 0.432 178 R N -0.092 120.329 120.500 -0.131 0.000 2.540 178 R HA 0.382 4.722 4.340 -0.001 0.000 0.287 178 R C -2.283 173.969 176.300 -0.079 0.000 0.980 178 R CA -2.946 53.090 56.100 -0.106 0.000 0.966 178 R CB -0.252 29.985 30.300 -0.105 0.000 1.106 178 R HN -0.146 nan 8.270 nan 0.000 0.480 179 P HA 0.304 nan 4.420 nan 0.000 0.274 179 P C -0.898 176.395 177.300 -0.012 0.000 1.237 179 P CA -0.472 62.605 63.100 -0.039 0.000 0.793 179 P CB 0.876 32.544 31.700 -0.053 0.000 0.977 180 L N 1.152 122.390 121.223 0.025 0.000 2.565 180 L HA 0.449 4.789 4.340 -0.001 0.000 0.261 180 L C -1.044 175.886 176.870 0.101 0.000 0.932 180 L CA 0.046 54.915 54.840 0.049 0.000 0.878 180 L CB 1.855 43.943 42.059 0.050 0.000 1.333 180 L HN 0.430 nan 8.230 nan 0.000 0.409 181 S N 3.850 119.639 115.700 0.148 0.000 2.667 181 S HA 0.842 5.311 4.470 -0.001 0.000 0.292 181 S C -0.895 173.904 174.600 0.332 0.000 1.126 181 S CA -0.646 57.709 58.200 0.258 0.000 0.881 181 S CB 2.027 65.511 63.200 0.473 0.000 1.132 181 S HN 0.461 nan 8.310 nan 0.000 0.492 182 I N 0.591 121.282 120.570 0.202 0.000 2.646 182 I HA 0.775 4.945 4.170 -0.001 0.000 0.299 182 I C 0.391 176.367 176.117 -0.234 0.000 1.036 182 I CA -0.410 60.950 61.300 0.099 0.000 1.074 182 I CB 2.292 40.307 38.000 0.025 0.000 1.258 182 I HN 0.793 nan 8.210 nan 0.000 0.430 183 G N 5.019 113.587 108.800 -0.386 0.000 2.725 183 G HA2 0.756 4.715 3.960 -0.001 0.000 0.288 183 G HA3 0.756 4.715 3.960 -0.001 0.000 0.288 183 G C -1.394 173.291 174.900 -0.359 0.000 1.399 183 G CA -0.642 44.011 45.100 -0.746 0.000 0.859 183 G HN 0.234 nan 8.290 nan 0.000 0.479 184 M N 0.817 120.218 119.600 -0.331 0.000 2.321 184 M HA 0.481 4.960 4.480 -0.001 0.000 0.315 184 M C -0.629 175.588 176.300 -0.139 0.000 1.052 184 M CA -0.478 54.669 55.300 -0.255 0.000 0.936 184 M CB 1.724 34.167 32.600 -0.262 0.000 1.639 184 M HN 0.381 nan 8.290 nan 0.000 0.433 185 M N 2.348 121.908 119.600 -0.067 0.000 2.325 185 M HA 0.415 4.895 4.480 -0.001 0.000 0.305 185 M C 0.837 177.122 176.300 -0.025 0.000 1.047 185 M CA -0.086 55.222 55.300 0.013 0.000 0.981 185 M CB 0.792 33.481 32.600 0.148 0.000 1.307 185 M HN 1.049 nan 8.290 nan 0.000 0.418 186 G N 1.891 110.655 108.800 -0.059 0.000 2.609 186 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.288 186 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.288 186 G C 0.297 175.132 174.900 -0.108 0.000 1.211 186 G CA 0.355 45.413 45.100 -0.069 0.000 0.963 186 G HN 0.572 nan 8.290 nan 0.000 0.541 187 D N 2.158 122.503 120.400 -0.092 0.000 2.379 187 D HA 0.492 5.132 4.640 -0.001 0.000 0.208 187 D C 1.452 177.678 176.300 -0.124 0.000 1.065 187 D CA 0.876 54.810 54.000 -0.109 0.000 0.848 187 D CB 0.241 41.022 40.800 -0.031 0.000 0.949 187 D HN 0.800 nan 8.370 nan 0.000 0.509 188 A N 0.262 123.042 122.820 -0.067 0.000 2.366 188 A HA 0.357 4.676 4.320 -0.001 0.000 0.249 188 A C -0.744 176.792 177.584 -0.079 0.000 1.084 188 A CA 0.040 52.100 52.037 0.039 0.000 0.794 188 A CB 0.253 19.336 19.000 0.139 0.000 1.034 188 A HN 0.033 nan 8.150 nan 0.000 0.491 189 Y N -0.425 119.959 120.300 0.140 0.000 2.393 189 Y HA 0.531 5.080 4.550 -0.001 0.000 0.341 189 Y C -0.069 175.883 175.900 0.087 0.000 0.988 189 Y CA -0.394 57.763 58.100 0.096 0.000 1.078 189 Y CB 2.398 40.929 38.460 0.119 0.000 1.203 189 Y HN 0.436 nan 8.280 nan 0.000 0.453 190 V N 3.524 123.549 119.914 0.186 0.000 2.841 190 V HA 0.697 4.816 4.120 -0.001 0.000 0.310 190 V C -1.125 175.058 176.094 0.149 0.000 1.090 190 V CA -0.952 61.406 62.300 0.096 0.000 0.930 190 V CB 2.078 34.000 31.823 0.164 0.000 1.014 190 V HN 0.458 nan 8.190 nan 0.000 0.425 191 V N 2.313 122.203 119.914 -0.040 0.000 2.668 191 V HA 0.942 5.062 4.120 -0.001 0.000 0.304 191 V C -0.218 175.783 176.094 -0.154 0.000 1.071 191 V CA -0.213 62.106 62.300 0.031 0.000 0.894 191 V CB 1.805 33.646 31.823 0.029 0.000 1.008 191 V HN 1.220 nan 8.190 nan 0.000 0.425 192 A N 2.780 125.555 122.820 -0.076 0.000 2.549 192 A HA 0.715 5.034 4.320 -0.001 0.000 0.297 192 A C 0.706 178.243 177.584 -0.079 0.000 1.061 192 A CA -0.020 51.933 52.037 -0.140 0.000 0.690 192 A CB 1.849 20.652 19.000 -0.327 0.000 1.287 192 A HN 0.714 nan 8.150 nan 0.000 0.402 193 S N 0.345 116.021 115.700 -0.039 0.000 2.383 193 S HA -0.071 4.398 4.470 -0.001 0.000 0.229 193 S C 0.572 175.142 174.600 -0.050 0.000 1.030 193 S CA 1.669 59.848 58.200 -0.034 0.000 1.002 193 S CB -0.159 63.021 63.200 -0.033 0.000 0.829 193 S HN 0.729 nan 8.310 nan 0.000 0.467 194 E N -0.383 119.763 120.200 -0.089 0.000 2.343 194 E HA 0.273 4.622 4.350 -0.001 0.000 0.270 194 E C 0.438 176.901 176.600 -0.230 0.000 0.895 194 E CA -0.112 56.234 56.400 -0.090 0.000 0.767 194 E CB 1.559 31.248 29.700 -0.018 0.000 1.248 194 E HN 0.205 nan 8.360 nan 0.000 0.440 195 T N -2.860 111.606 114.554 -0.148 0.000 2.995 195 T HA -0.128 4.221 4.350 -0.001 0.000 0.269 195 T C 2.111 176.754 174.700 -0.094 0.000 1.091 195 T CA 1.130 63.139 62.100 -0.153 0.000 1.128 195 T CB -0.808 68.150 68.868 0.151 0.000 0.891 195 T HN 0.712 nan 8.240 nan 0.000 0.492 196 C N 2.026 121.296 119.300 -0.050 0.000 2.413 196 C HA 0.229 4.688 4.460 -0.001 0.000 0.277 196 C C 3.123 178.123 174.990 0.018 0.000 1.265 196 C CA 0.105 59.124 59.018 0.001 0.000 1.752 196 C CB -1.811 25.919 27.740 -0.016 0.000 1.998 196 C HN 0.641 nan 8.230 nan 0.000 0.489 197 A N 0.725 123.524 122.820 -0.034 0.000 1.997 197 A HA -0.091 4.229 4.320 -0.001 0.000 0.221 197 A C 1.841 179.541 177.584 0.194 0.000 1.172 197 A CA 2.145 54.204 52.037 0.037 0.000 0.645 197 A CB -0.843 18.207 19.000 0.084 0.000 0.813 197 A HN 0.602 nan 8.150 nan 0.000 0.454 198 F N 0.207 120.283 119.950 0.210 0.000 2.118 198 F HA -0.017 4.509 4.527 -0.001 0.000 0.293 198 F C 2.005 177.885 175.800 0.134 0.000 1.102 198 F CA 0.886 59.003 58.000 0.195 0.000 1.247 198 F CB -1.335 37.776 39.000 0.186 0.000 1.017 198 F HN 0.213 nan 8.300 nan 0.000 0.475 199 D N 0.485 121.067 120.400 0.304 0.000 2.204 199 D HA -0.209 4.430 4.640 -0.001 0.000 0.189 199 D C 2.406 178.777 176.300 0.119 0.000 1.006 199 D CA 1.915 56.014 54.000 0.164 0.000 0.855 199 D CB -0.814 40.050 40.800 0.105 0.000 0.946 199 D HN 0.044 nan 8.370 nan 0.000 0.448 200 V N 0.196 120.173 119.914 0.104 0.000 2.392 200 V HA -0.175 3.944 4.120 -0.001 0.000 0.249 200 V C 2.220 178.350 176.094 0.061 0.000 1.059 200 V CA 1.770 64.106 62.300 0.060 0.000 1.051 200 V CB -0.421 31.430 31.823 0.046 0.000 0.658 200 V HN 0.312 nan 8.190 nan 0.000 0.455 201 V N -2.499 117.494 119.914 0.132 0.000 3.621 201 V HA 0.645 4.764 4.120 -0.001 0.000 0.285 201 V C 1.330 177.512 176.094 0.147 0.000 1.346 201 V CA 0.599 62.980 62.300 0.135 0.000 1.104 201 V CB -0.247 31.696 31.823 0.200 0.000 0.913 201 V HN 0.690 nan 8.190 nan 0.000 0.432 202 G N 0.105 108.990 108.800 0.141 0.000 2.132 202 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.228 202 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.228 202 G C 0.254 175.229 174.900 0.126 0.000 1.000 202 G CA 0.199 45.367 45.100 0.114 0.000 0.693 202 G HN 1.641 nan 8.290 nan 0.000 0.515 203 A N -0.000 122.929 122.820 0.182 0.000 2.327 203 A HA 0.785 5.104 4.320 -0.001 0.000 0.283 203 A C 0.629 178.212 177.584 -0.003 0.000 1.127 203 A CA 0.579 52.670 52.037 0.091 0.000 0.810 203 A CB 0.699 19.800 19.000 0.168 0.000 1.066 203 A HN 0.692 nan 8.150 nan 0.000 0.492 204 T N 2.210 116.701 114.554 -0.105 0.000 2.817 204 T HA 0.305 4.655 4.350 -0.001 0.000 0.293 204 T C -0.199 174.356 174.700 -0.242 0.000 0.964 204 T CA 0.303 62.344 62.100 -0.100 0.000 1.085 204 T CB 0.096 68.922 68.868 -0.070 0.000 0.921 204 T HN 0.442 nan 8.240 nan 0.000 0.502 205 Y N 3.396 123.555 120.300 -0.236 0.000 2.702 205 Y HA 0.178 4.727 4.550 -0.001 0.000 0.336 205 Y C 0.526 176.336 175.900 -0.149 0.000 1.235 205 Y CA -0.070 57.900 58.100 -0.217 0.000 1.492 205 Y CB 0.370 38.839 38.460 0.015 0.000 1.308 205 Y HN 0.552 nan 8.280 nan 0.000 0.589 206 L N 4.910 125.717 121.223 -0.692 0.000 2.590 206 L HA 0.442 4.781 4.340 -0.001 0.000 0.181 206 L C -0.245 176.210 176.870 -0.691 0.000 1.134 206 L CA 0.865 55.413 54.840 -0.485 0.000 0.850 206 L CB -0.022 41.854 42.059 -0.305 0.000 1.172 206 L HN 0.862 nan 8.230 nan 0.000 0.498 207 R N -1.756 118.211 120.500 -0.887 0.000 2.789 207 R HA 0.358 4.697 4.340 -0.001 0.000 0.279 207 R C -1.274 174.855 176.300 -0.286 0.000 1.010 207 R CA -0.875 54.885 56.100 -0.566 0.000 0.855 207 R CB 0.432 30.640 30.300 -0.152 0.000 1.312 207 R HN -0.235 nan 8.270 nan 0.000 0.479 208 E N 0.932 121.150 120.200 0.030 0.000 2.343 208 E HA 0.223 4.573 4.350 -0.001 0.000 0.269 208 E C -0.141 176.490 176.600 0.051 0.000 1.047 208 E CA -0.719 55.744 56.400 0.104 0.000 0.874 208 E CB 1.633 31.427 29.700 0.158 0.000 1.033 208 E HN 0.302 nan 8.360 nan 0.000 0.409 209 V N 3.276 123.225 119.914 0.058 0.000 2.529 209 V HA -0.055 4.064 4.120 -0.001 0.000 0.292 209 V C 0.778 176.889 176.094 0.030 0.000 1.028 209 V CA 0.133 62.461 62.300 0.047 0.000 1.074 209 V CB 0.390 32.253 31.823 0.067 0.000 0.958 209 V HN 0.453 nan 8.190 nan 0.000 0.481 210 E N 6.436 126.643 120.200 0.012 0.000 2.338 210 E HA 0.234 4.584 4.350 -0.001 0.000 0.272 210 E C -2.361 174.204 176.600 -0.058 0.000 1.029 210 E CA -2.283 54.104 56.400 -0.022 0.000 0.872 210 E CB 0.892 30.575 29.700 -0.028 0.000 1.015 210 E HN 0.418 nan 8.360 nan 0.000 0.417 211 P HA 0.036 nan 4.420 nan 0.000 0.263 211 P C 0.600 177.766 177.300 -0.224 0.000 1.195 211 P CA 0.640 63.657 63.100 -0.138 0.000 0.762 211 P CB 0.424 32.033 31.700 -0.150 0.000 0.799 212 G N 1.480 110.075 108.800 -0.341 0.000 2.159 212 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.256 212 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.256 212 G C 0.091 174.483 174.900 -0.847 0.000 0.977 212 G CA -0.006 44.569 45.100 -0.874 0.000 0.652 212 G HN 0.631 nan 8.290 nan 0.000 0.531 213 E N -0.446 119.598 120.200 -0.260 0.000 2.250 213 E HA 0.749 5.098 4.350 -0.001 0.000 0.269 213 E C -0.010 176.768 176.600 0.297 0.000 1.018 213 E CA -0.985 55.404 56.400 -0.019 0.000 0.873 213 E CB 0.797 30.498 29.700 0.002 0.000 1.134 213 E HN 0.348 nan 8.360 nan 0.000 0.403 214 M N 4.392 124.147 119.600 0.259 0.000 2.324 214 M HA 0.370 4.850 4.480 -0.001 0.000 0.288 214 M C -2.159 174.196 176.300 0.092 0.000 1.097 214 M CA -0.621 54.826 55.300 0.245 0.000 0.928 214 M CB 1.241 34.015 32.600 0.290 0.000 1.648 214 M HN 0.476 nan 8.290 nan 0.000 0.460 215 L N 5.279 126.528 121.223 0.042 0.000 2.346 215 L HA 0.659 4.998 4.340 -0.001 0.000 0.274 215 L C -1.262 175.561 176.870 -0.079 0.000 1.007 215 L CA -0.902 53.919 54.840 -0.032 0.000 0.818 215 L CB 2.118 44.150 42.059 -0.045 0.000 1.284 215 L HN 0.651 nan 8.230 nan 0.000 0.424 216 I N 3.621 124.113 120.570 -0.130 0.000 2.418 216 I HA 0.455 4.624 4.170 -0.001 0.000 0.287 216 I C -0.565 175.392 176.117 -0.267 0.000 1.008 216 I CA 0.093 61.284 61.300 -0.181 0.000 1.104 216 I CB 1.846 39.756 38.000 -0.150 0.000 1.264 216 I HN 0.357 nan 8.210 nan 0.000 0.438 217 I N 6.982 127.334 120.570 -0.363 0.000 2.509 217 I HA 0.563 4.733 4.170 -0.001 0.000 0.293 217 I C -0.492 175.173 176.117 -0.753 0.000 1.020 217 I CA -0.204 60.807 61.300 -0.482 0.000 1.088 217 I CB 1.737 39.490 38.000 -0.412 0.000 1.267 217 I HN 0.797 nan 8.210 nan 0.000 0.430 218 N N 1.457 119.772 118.700 -0.642 0.000 3.378 218 N HA 0.266 5.005 4.740 -0.001 0.000 0.294 218 N C -0.568 174.917 175.510 -0.041 0.000 1.544 218 N CA -0.759 51.898 53.050 -0.655 0.000 0.872 218 N CB 0.325 38.597 38.487 -0.359 0.000 1.670 218 N HN 0.222 nan 8.380 nan 0.000 0.551 219 D N -0.903 119.634 120.400 0.227 0.000 2.392 219 D HA 0.028 4.667 4.640 -0.001 0.000 0.228 219 D C -0.089 176.325 176.300 0.191 0.000 1.003 219 D CA 1.041 55.244 54.000 0.339 0.000 0.917 219 D CB 0.054 41.027 40.800 0.289 0.000 0.890 219 D HN 0.551 nan 8.370 nan 0.000 0.532 220 E N -1.048 119.217 120.200 0.108 0.000 2.601 220 E HA 0.448 4.798 4.350 -0.001 0.000 0.219 220 E C 0.744 177.386 176.600 0.070 0.000 0.964 220 E CA -0.051 56.398 56.400 0.082 0.000 1.050 220 E CB 1.472 31.200 29.700 0.046 0.000 1.068 220 E HN 0.139 nan 8.360 nan 0.000 0.496 221 G N 0.608 109.442 108.800 0.057 0.000 2.270 221 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.268 221 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.268 221 G C -1.394 173.387 174.900 -0.198 0.000 1.312 221 G CA -0.523 44.604 45.100 0.044 0.000 1.050 221 G HN 0.053 nan 8.290 nan 0.000 0.474 222 M N 0.404 119.824 119.600 -0.299 0.000 2.383 222 M HA 0.754 5.233 4.480 -0.001 0.000 0.325 222 M C -0.930 175.255 176.300 -0.192 0.000 1.092 222 M CA -0.683 54.372 55.300 -0.408 0.000 0.961 222 M CB 1.593 33.747 32.600 -0.742 0.000 1.672 222 M HN 0.516 nan 8.290 nan 0.000 0.438 223 K N 2.082 122.385 120.400 -0.161 0.000 2.422 223 K HA 0.481 4.801 4.320 -0.001 0.000 0.251 223 K C -1.327 175.231 176.600 -0.070 0.000 0.933 223 K CA -0.685 55.548 56.287 -0.089 0.000 0.798 223 K CB 2.441 34.900 32.500 -0.069 0.000 1.238 223 K HN 0.707 nan 8.250 nan 0.000 0.428 224 S N 1.535 117.213 115.700 -0.037 0.000 2.593 224 S HA 0.442 4.912 4.470 -0.001 0.000 0.297 224 S C -1.157 173.445 174.600 0.003 0.000 1.112 224 S CA -0.402 57.790 58.200 -0.013 0.000 1.043 224 S CB 1.143 64.338 63.200 -0.008 0.000 1.054 224 S HN 0.636 nan 8.310 nan 0.000 0.516 225 E N 1.092 121.309 120.200 0.028 0.000 2.381 225 E HA 0.308 4.658 4.350 -0.001 0.000 0.286 225 E C -1.231 175.412 176.600 0.071 0.000 0.960 225 E CA -0.783 55.642 56.400 0.041 0.000 0.793 225 E CB 0.887 30.612 29.700 0.043 0.000 1.225 225 E HN 0.539 nan 8.360 nan 0.000 0.420 226 R N 2.001 122.524 120.500 0.037 0.000 2.560 226 R HA 0.355 4.695 4.340 -0.001 0.000 0.270 226 R C 0.456 176.813 176.300 0.096 0.000 1.074 226 R CA -0.154 55.937 56.100 -0.015 0.000 1.140 226 R CB 0.052 30.314 30.300 -0.063 0.000 1.073 226 R HN 0.654 nan 8.270 nan 0.000 0.527 227 F N -3.298 116.666 119.950 0.023 0.000 2.915 227 F HA 0.451 4.977 4.527 -0.001 0.000 0.347 227 F C -0.106 175.718 175.800 0.039 0.000 1.104 227 F CA -0.709 57.306 58.000 0.026 0.000 1.126 227 F CB 0.727 39.746 39.000 0.032 0.000 1.145 227 F HN 0.212 nan 8.300 nan 0.000 0.541 228 S N 1.545 117.089 115.700 -0.260 0.000 2.536 228 S HA 0.374 4.844 4.470 -0.001 0.000 0.246 228 S C 0.548 175.051 174.600 -0.162 0.000 1.077 228 S CA -0.485 57.619 58.200 -0.160 0.000 1.091 228 S CB 0.467 63.544 63.200 -0.204 0.000 1.148 228 S HN 0.168 nan 8.310 nan 0.000 0.447 229 M N 2.205 121.760 119.600 -0.075 0.000 2.132 229 M HA 0.031 4.510 4.480 -0.001 0.000 0.263 229 M C 0.979 177.242 176.300 -0.062 0.000 1.065 229 M CA 1.133 56.395 55.300 -0.063 0.000 1.122 229 M CB -1.203 31.381 32.600 -0.027 0.000 1.365 229 M HN 0.739 nan 8.290 nan 0.000 0.411 230 N N 2.251 120.923 118.700 -0.047 0.000 2.422 230 N HA 0.336 5.076 4.740 -0.001 0.000 0.264 230 N C -0.672 174.802 175.510 -0.059 0.000 1.063 230 N CA -0.252 52.775 53.050 -0.039 0.000 0.959 230 N CB 1.188 39.665 38.487 -0.017 0.000 1.087 230 N HN 0.426 nan 8.380 nan 0.000 0.483 231 I N -0.848 119.682 120.570 -0.066 0.000 2.646 231 I HA 0.517 4.686 4.170 -0.001 0.000 0.299 231 I C -0.867 175.209 176.117 -0.069 0.000 1.036 231 I CA -0.943 60.306 61.300 -0.086 0.000 1.074 231 I CB 2.249 40.182 38.000 -0.113 0.000 1.258 231 I HN 0.557 nan 8.210 nan 0.000 0.430 232 N N 5.486 124.140 118.700 -0.078 0.000 2.762 232 N HA 0.235 4.974 4.740 -0.001 0.000 0.252 232 N C -0.769 174.682 175.510 -0.098 0.000 1.269 232 N CA -0.642 52.367 53.050 -0.069 0.000 0.799 232 N CB 1.035 39.494 38.487 -0.046 0.000 1.173 232 N HN 0.763 nan 8.380 nan 0.000 0.516 233 R N 1.582 122.007 120.500 -0.125 0.000 2.730 233 R HA -0.105 4.234 4.340 -0.001 0.000 0.327 233 R C -0.476 175.739 176.300 -0.142 0.000 0.825 233 R CA 0.930 56.923 56.100 -0.178 0.000 1.130 233 R CB -0.051 30.086 30.300 -0.271 0.000 0.883 233 R HN 0.586 nan 8.270 nan 0.000 0.407 234 S N 4.130 119.744 115.700 -0.143 0.000 2.564 234 S HA 0.177 4.646 4.470 -0.001 0.000 0.141 234 S C -0.174 174.355 174.600 -0.118 0.000 1.474 234 S CA -0.936 57.196 58.200 -0.113 0.000 1.236 234 S CB 0.052 63.185 63.200 -0.111 0.000 1.481 234 S HN 0.593 nan 8.310 nan 0.000 0.397 235 I N 2.310 122.836 120.570 -0.074 0.000 2.648 235 I HA 0.230 4.400 4.170 -0.001 0.000 0.284 235 I C 0.954 177.072 176.117 0.001 0.000 1.153 235 I CA -0.368 60.905 61.300 -0.045 0.000 1.426 235 I CB 0.550 38.557 38.000 0.011 0.000 1.381 235 I HN 0.870 nan 8.210 nan 0.000 0.571 236 C N 6.550 125.828 119.300 -0.036 0.000 2.437 236 C HA -0.039 4.420 4.460 -0.001 0.000 0.399 236 C C 1.907 176.969 174.990 0.120 0.000 1.478 236 C CA 0.452 59.470 59.018 0.000 0.000 1.538 236 C CB -0.532 27.182 27.740 -0.043 0.000 2.506 236 C HN 0.981 nan 8.230 nan 0.000 0.603 237 S N 4.344 120.151 115.700 0.178 0.000 2.402 237 S HA -0.108 4.361 4.470 -0.001 0.000 0.229 237 S C 1.916 176.717 174.600 0.335 0.000 1.021 237 S CA 1.304 59.695 58.200 0.317 0.000 0.974 237 S CB -0.143 63.319 63.200 0.436 0.000 0.800 237 S HN 0.860 nan 8.310 nan 0.000 0.484 238 M N 1.246 120.995 119.600 0.247 0.000 2.296 238 M HA 0.048 4.527 4.480 -0.001 0.000 0.265 238 M C 1.821 178.298 176.300 0.296 0.000 1.064 238 M CA 0.875 56.350 55.300 0.291 0.000 1.109 238 M CB -1.169 31.569 32.600 0.230 0.000 1.396 238 M HN 0.215 nan 8.290 nan 0.000 0.430 239 E N -0.515 119.795 120.200 0.183 0.000 2.130 239 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 239 E C 1.954 178.581 176.600 0.046 0.000 0.998 239 E CA 1.546 58.005 56.400 0.099 0.000 0.806 239 E CB -0.366 29.293 29.700 -0.069 0.000 0.738 239 E HN 0.525 nan 8.360 nan 0.000 0.459 240 Y N 0.299 120.675 120.300 0.127 0.000 2.243 240 Y HA 0.009 4.558 4.550 -0.001 0.000 0.293 240 Y C 2.355 178.320 175.900 0.107 0.000 1.124 240 Y CA 0.608 58.765 58.100 0.096 0.000 1.159 240 Y CB -0.175 38.336 38.460 0.085 0.000 1.008 240 Y HN -0.042 nan 8.280 nan 0.000 0.527 241 I N -2.175 118.596 120.570 0.334 0.000 2.353 241 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 241 I C 1.660 177.952 176.117 0.291 0.000 1.119 241 I CA 1.827 63.298 61.300 0.286 0.000 1.417 241 I CB 0.017 38.213 38.000 0.326 0.000 1.078 241 I HN 0.277 nan 8.210 nan 0.000 0.421 242 Y N -1.674 118.725 120.300 0.166 0.000 2.855 242 Y HA 0.096 4.646 4.550 -0.001 0.000 0.251 242 Y C 1.552 177.502 175.900 0.083 0.000 1.152 242 Y CA -0.428 57.748 58.100 0.127 0.000 1.201 242 Y CB -0.291 38.270 38.460 0.169 0.000 1.392 242 Y HN -0.084 nan 8.280 nan 0.000 0.470 243 F N 1.189 120.990 119.950 -0.249 0.000 2.335 243 F HA 0.273 4.799 4.527 -0.001 0.000 0.296 243 F C 1.242 176.938 175.800 -0.173 0.000 1.091 243 F CA 0.889 58.702 58.000 -0.311 0.000 1.399 243 F CB 0.024 39.000 39.000 -0.039 0.000 1.067 243 F HN -0.080 nan 8.300 nan 0.000 0.520 244 S N 0.050 115.723 115.700 -0.045 0.000 2.645 244 S HA 0.320 4.789 4.470 -0.001 0.000 0.266 244 S C -0.029 174.478 174.600 -0.154 0.000 1.258 244 S CA -0.673 57.510 58.200 -0.028 0.000 0.990 244 S CB 1.067 64.250 63.200 -0.028 0.000 0.967 244 S HN 0.117 nan 8.310 nan 0.000 0.556 245 R N 0.646 121.046 120.500 -0.166 0.000 2.490 245 R HA 0.243 4.583 4.340 -0.001 0.000 0.278 245 R C -2.014 174.192 176.300 -0.157 0.000 1.069 245 R CA -1.799 54.107 56.100 -0.323 0.000 1.080 245 R CB 0.398 30.416 30.300 -0.470 0.000 1.030 245 R HN 0.316 nan 8.270 nan 0.000 0.491 246 P HA -0.086 nan 4.420 nan 0.000 0.229 246 P C -0.204 177.097 177.300 0.002 0.000 1.160 246 P CA 0.886 63.971 63.100 -0.025 0.000 0.777 246 P CB 0.237 31.931 31.700 -0.011 0.000 0.814 247 D N -2.208 118.164 120.400 -0.048 0.000 2.349 247 D HA 0.019 4.659 4.640 -0.001 0.000 0.215 247 D C 0.192 176.487 176.300 -0.008 0.000 1.016 247 D CA 0.335 54.321 54.000 -0.023 0.000 0.870 247 D CB -0.464 40.313 40.800 -0.039 0.000 0.917 247 D HN -0.032 nan 8.370 nan 0.000 0.524 248 S N 0.938 116.625 115.700 -0.022 0.000 2.565 248 S HA 0.235 4.704 4.470 -0.001 0.000 0.276 248 S C 0.067 174.661 174.600 -0.010 0.000 1.326 248 S CA -0.629 57.561 58.200 -0.017 0.000 1.045 248 S CB 0.680 63.860 63.200 -0.033 0.000 0.918 248 S HN 0.172 nan 8.310 nan 0.000 0.505 249 N N 2.590 121.279 118.700 -0.018 0.000 2.501 249 N HA 0.320 5.060 4.740 -0.001 0.000 0.245 249 N C -0.890 174.605 175.510 -0.025 0.000 0.974 249 N CA -0.227 52.810 53.050 -0.022 0.000 0.941 249 N CB 0.910 39.347 38.487 -0.084 0.000 1.122 249 N HN 0.484 nan 8.380 nan 0.000 0.507 250 I N 1.987 122.534 120.570 -0.038 0.000 2.347 250 I HA -0.000 4.169 4.170 -0.001 0.000 0.294 250 I C 0.274 176.449 176.117 0.096 0.000 1.090 250 I CA 0.113 61.354 61.300 -0.098 0.000 1.314 250 I CB 0.014 37.674 38.000 -0.566 0.000 1.423 250 I HN 0.374 nan 8.210 nan 0.000 0.503 251 D N 5.747 126.219 120.400 0.121 0.000 2.716 251 D HA -0.169 4.470 4.640 -0.001 0.000 0.239 251 D C 1.162 177.551 176.300 0.148 0.000 1.125 251 D CA 1.230 55.348 54.000 0.197 0.000 0.681 251 D CB -0.733 40.232 40.800 0.274 0.000 1.070 251 D HN 1.085 nan 8.370 nan 0.000 0.432 252 G N -0.500 108.310 108.800 0.016 0.000 2.257 252 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.267 252 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.267 252 G C 0.574 175.481 174.900 0.012 0.000 0.984 252 G CA 0.553 45.621 45.100 -0.052 0.000 0.626 252 G HN 0.567 nan 8.290 nan 0.000 0.540 253 I N 1.789 122.419 120.570 0.100 0.000 2.312 253 I HA 0.154 4.324 4.170 -0.001 0.000 0.291 253 I C 0.709 176.912 176.117 0.143 0.000 1.031 253 I CA -0.653 60.724 61.300 0.128 0.000 1.293 253 I CB 1.009 39.131 38.000 0.203 0.000 1.403 253 I HN 0.223 nan 8.210 nan 0.000 0.484 254 N N 5.214 123.961 118.700 0.077 0.000 2.492 254 N HA 0.015 4.754 4.740 -0.001 0.000 0.262 254 N C 0.797 176.368 175.510 0.102 0.000 1.202 254 N CA -0.086 53.005 53.050 0.068 0.000 0.926 254 N CB 1.673 40.190 38.487 0.050 0.000 1.078 254 N HN 0.381 nan 8.380 nan 0.000 0.454 255 V N 3.063 123.034 119.914 0.096 0.000 2.548 255 V HA -0.158 3.961 4.120 -0.001 0.000 0.249 255 V C 2.026 178.172 176.094 0.087 0.000 1.055 255 V CA 1.547 63.914 62.300 0.113 0.000 1.065 255 V CB -1.027 30.825 31.823 0.048 0.000 0.681 255 V HN 0.773 nan 8.190 nan 0.000 0.462 256 H N 1.159 120.236 119.070 0.012 0.000 2.276 256 H HA -0.120 4.435 4.556 -0.001 0.000 0.301 256 H C 2.428 177.757 175.328 0.003 0.000 1.073 256 H CA 2.122 58.167 56.048 -0.006 0.000 1.311 256 H CB -0.410 29.338 29.762 -0.023 0.000 1.379 256 H HN 0.325 nan 8.280 nan 0.000 0.494 257 S N 0.520 116.067 115.700 -0.256 0.000 2.374 257 S HA -0.251 4.218 4.470 -0.001 0.000 0.227 257 S C 2.425 176.917 174.600 -0.180 0.000 1.037 257 S CA 1.266 59.315 58.200 -0.252 0.000 1.024 257 S CB -0.828 62.327 63.200 -0.076 0.000 0.861 257 S HN 0.695 nan 8.310 nan 0.000 0.456 258 A N 1.832 124.605 122.820 -0.078 0.000 1.877 258 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 258 A C 2.191 179.738 177.584 -0.062 0.000 1.186 258 A CA 1.463 53.472 52.037 -0.047 0.000 0.620 258 A CB -0.504 18.527 19.000 0.053 0.000 0.822 258 A HN 0.438 nan 8.150 nan 0.000 0.443 259 R N -0.653 119.816 120.500 -0.051 0.000 2.115 259 R HA -0.086 4.254 4.340 -0.001 0.000 0.230 259 R C 2.316 178.558 176.300 -0.096 0.000 1.111 259 R CA 1.513 57.590 56.100 -0.037 0.000 0.976 259 R CB -0.221 30.080 30.300 0.002 0.000 0.870 259 R HN 0.576 nan 8.270 nan 0.000 0.445 260 K N 0.534 120.807 120.400 -0.211 0.000 2.057 260 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 260 K C 1.641 178.166 176.600 -0.124 0.000 1.050 260 K CA 1.239 57.404 56.287 -0.203 0.000 0.935 260 K CB 0.080 32.376 32.500 -0.339 0.000 0.715 260 K HN 0.084 nan 8.250 nan 0.000 0.439 261 N N 0.949 119.578 118.700 -0.118 0.000 2.244 261 N HA -0.115 4.625 4.740 -0.001 0.000 0.183 261 N C 1.740 177.211 175.510 -0.066 0.000 1.016 261 N CA 0.827 53.824 53.050 -0.088 0.000 0.866 261 N CB -0.070 38.364 38.487 -0.088 0.000 0.980 261 N HN 0.220 nan 8.380 nan 0.000 0.430 262 L N 0.049 121.240 121.223 -0.054 0.000 2.131 262 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 262 L C 2.385 179.257 176.870 0.003 0.000 1.092 262 L CA 1.232 56.057 54.840 -0.026 0.000 0.759 262 L CB -0.804 41.250 42.059 -0.008 0.000 0.903 262 L HN 0.188 nan 8.230 nan 0.000 0.435 263 G N 0.196 109.000 108.800 0.006 0.000 2.414 263 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.215 263 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.215 263 G C 1.648 176.550 174.900 0.003 0.000 1.188 263 G CA 0.434 45.575 45.100 0.069 0.000 0.783 263 G HN 0.272 nan 8.290 nan 0.000 0.537 264 K N -0.489 119.873 120.400 -0.064 0.000 2.074 264 K HA -0.096 4.223 4.320 -0.001 0.000 0.209 264 K C 2.629 179.166 176.600 -0.104 0.000 1.048 264 K CA 1.420 57.639 56.287 -0.114 0.000 0.926 264 K CB -0.200 32.243 32.500 -0.095 0.000 0.713 264 K HN 0.164 nan 8.250 nan 0.000 0.444 265 M N 0.594 120.156 119.600 -0.062 0.000 2.086 265 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 265 M C 2.210 178.494 176.300 -0.027 0.000 1.067 265 M CA 1.504 56.775 55.300 -0.048 0.000 1.116 265 M CB -0.926 31.651 32.600 -0.038 0.000 1.348 265 M HN 0.173 nan 8.290 nan 0.000 0.407 266 L N -0.281 120.956 121.223 0.023 0.000 2.043 266 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 266 L C 2.540 179.443 176.870 0.055 0.000 1.075 266 L CA 1.407 56.310 54.840 0.104 0.000 0.752 266 L CB -0.654 41.555 42.059 0.250 0.000 0.891 266 L HN 0.310 nan 8.230 nan 0.000 0.432 267 A N -0.805 121.898 122.820 -0.195 0.000 1.902 267 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 267 A C 2.119 179.573 177.584 -0.217 0.000 1.181 267 A CA 1.490 53.231 52.037 -0.494 0.000 0.623 267 A CB -0.397 18.162 19.000 -0.735 0.000 0.818 267 A HN 0.528 nan 8.150 nan 0.000 0.443 268 Q N -0.660 119.055 119.800 -0.141 0.000 2.230 268 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 268 Q C 1.825 177.795 176.000 -0.051 0.000 0.963 268 Q CA 1.379 57.129 55.803 -0.089 0.000 0.866 268 Q CB -0.078 28.615 28.738 -0.075 0.000 0.931 268 Q HN 0.761 nan 8.270 nan 0.000 0.452 269 E N 0.319 120.501 120.200 -0.029 0.000 2.086 269 E HA -0.040 4.310 4.350 -0.001 0.000 0.190 269 E C 0.531 177.136 176.600 0.008 0.000 0.975 269 E CA 1.116 57.513 56.400 -0.005 0.000 0.813 269 E CB 0.430 30.137 29.700 0.011 0.000 0.768 269 E HN 0.182 nan 8.360 nan 0.000 0.457 270 S N -0.175 115.542 115.700 0.028 0.000 2.539 270 S HA 0.552 5.021 4.470 -0.001 0.000 0.185 270 S C -0.195 174.447 174.600 0.070 0.000 1.181 270 S CA -0.684 57.541 58.200 0.042 0.000 1.216 270 S CB 0.868 64.101 63.200 0.056 0.000 1.476 270 S HN 0.236 nan 8.310 nan 0.000 0.395 271 A N 1.068 123.901 122.820 0.021 0.000 2.531 271 A HA 0.658 4.978 4.320 -0.001 0.000 0.236 271 A C 0.256 177.847 177.584 0.013 0.000 1.062 271 A CA -0.210 51.842 52.037 0.025 0.000 0.760 271 A CB 0.629 19.597 19.000 -0.053 0.000 0.995 271 A HN 1.282 nan 8.150 nan 0.000 0.501 272 V N 1.444 121.370 119.914 0.020 0.000 3.130 272 V HA 0.487 4.606 4.120 -0.001 0.000 0.310 272 V C -0.421 175.636 176.094 -0.061 0.000 1.158 272 V CA -0.748 61.495 62.300 -0.095 0.000 1.029 272 V CB 2.099 33.750 31.823 -0.288 0.000 1.057 272 V HN 1.030 nan 8.190 nan 0.000 0.436 273 E N 1.825 121.968 120.200 -0.095 0.000 2.174 273 E HA 0.715 5.064 4.350 -0.001 0.000 0.282 273 E C -0.580 176.019 176.600 -0.000 0.000 0.992 273 E CA 0.063 56.446 56.400 -0.030 0.000 0.803 273 E CB 1.556 31.243 29.700 -0.022 0.000 1.090 273 E HN 0.988 nan 8.360 nan 0.000 0.396 274 A N 3.648 126.497 122.820 0.048 0.000 2.557 274 A HA 0.317 4.637 4.320 -0.001 0.000 0.292 274 A C -0.590 177.038 177.584 0.073 0.000 1.139 274 A CA -0.640 51.452 52.037 0.091 0.000 0.665 274 A CB 1.237 20.322 19.000 0.141 0.000 1.285 274 A HN 0.649 nan 8.150 nan 0.000 0.433 275 D N -1.015 119.427 120.400 0.069 0.000 2.463 275 D HA 0.246 4.885 4.640 -0.001 0.000 0.237 275 D C 0.550 176.878 176.300 0.047 0.000 1.013 275 D CA 1.843 55.872 54.000 0.049 0.000 0.910 275 D CB 0.841 41.661 40.800 0.033 0.000 1.080 275 D HN 0.765 nan 8.370 nan 0.000 0.498 276 V N -1.193 118.751 119.914 0.050 0.000 2.925 276 V HA 0.657 4.777 4.120 -0.001 0.000 0.311 276 V C -0.581 175.554 176.094 0.068 0.000 1.104 276 V CA -0.985 61.343 62.300 0.046 0.000 0.954 276 V CB 2.581 34.408 31.823 0.007 0.000 1.022 276 V HN -0.241 nan 8.190 nan 0.000 0.427 277 V N 2.217 122.196 119.914 0.110 0.000 2.409 277 V HA 0.660 4.779 4.120 -0.001 0.000 0.291 277 V C 0.231 176.441 176.094 0.193 0.000 1.020 277 V CA 0.025 62.411 62.300 0.143 0.000 0.848 277 V CB 1.490 33.455 31.823 0.236 0.000 0.990 277 V HN 1.141 nan 8.190 nan 0.000 0.430 278 T N 3.684 118.308 114.554 0.117 0.000 2.856 278 T HA 0.717 5.067 4.350 -0.001 0.000 0.283 278 T C 0.359 175.176 174.700 0.196 0.000 1.008 278 T CA 0.146 62.335 62.100 0.149 0.000 0.997 278 T CB 1.412 70.289 68.868 0.015 0.000 0.992 278 T HN 0.901 nan 8.240 nan 0.000 0.454 279 G N 1.591 110.594 108.800 0.339 0.000 2.537 279 G HA2 0.569 4.529 3.960 -0.001 0.000 0.297 279 G HA3 0.569 4.529 3.960 -0.001 0.000 0.297 279 G C -0.900 174.059 174.900 0.098 0.000 1.310 279 G CA -0.514 44.685 45.100 0.165 0.000 1.027 279 G HN 0.744 nan 8.290 nan 0.000 0.505 280 V N 2.272 122.222 119.914 0.060 0.000 2.357 280 V HA 0.346 4.466 4.120 -0.001 0.000 0.284 280 V C -2.010 174.108 176.094 0.041 0.000 1.018 280 V CA -1.494 60.828 62.300 0.036 0.000 0.841 280 V CB 1.670 33.504 31.823 0.018 0.000 0.991 280 V HN 0.604 nan 8.190 nan 0.000 0.437 281 P HA 0.303 nan 4.420 nan 0.000 0.281 281 P C -0.623 176.679 177.300 0.004 0.000 1.252 281 P CA -0.120 62.989 63.100 0.016 0.000 0.778 281 P CB 1.343 33.044 31.700 0.002 0.000 0.895 282 D N 0.941 121.344 120.400 0.004 0.000 2.431 282 D HA -0.015 4.624 4.640 -0.001 0.000 0.213 282 D C 1.506 177.817 176.300 0.018 0.000 1.130 282 D CA 0.356 54.354 54.000 -0.003 0.000 0.834 282 D CB 0.134 40.906 40.800 -0.047 0.000 0.985 282 D HN 0.297 nan 8.370 nan 0.000 0.504 283 S N 0.552 116.295 115.700 0.071 0.000 2.382 283 S HA -0.139 4.331 4.470 -0.001 0.000 0.228 283 S C 1.664 176.334 174.600 0.117 0.000 1.027 283 S CA 1.072 59.363 58.200 0.152 0.000 0.991 283 S CB -0.202 63.145 63.200 0.244 0.000 0.823 283 S HN 0.225 nan 8.310 nan 0.000 0.469 284 S N -0.431 115.315 115.700 0.077 0.000 2.902 284 S HA 0.420 4.890 4.470 -0.001 0.000 0.250 284 S C 0.776 175.395 174.600 0.032 0.000 1.046 284 S CA -0.579 57.656 58.200 0.058 0.000 1.069 284 S CB -0.174 63.053 63.200 0.045 0.000 0.967 284 S HN 0.144 nan 8.310 nan 0.000 0.530 285 I N 2.424 123.015 120.570 0.035 0.000 2.163 285 I HA -0.061 4.109 4.170 -0.001 0.000 0.240 285 I C 2.549 178.629 176.117 -0.062 0.000 1.081 285 I CA 1.060 62.368 61.300 0.013 0.000 1.353 285 I CB -1.638 36.392 38.000 0.050 0.000 1.054 285 I HN 0.370 nan 8.210 nan 0.000 0.407 286 S N 1.122 116.838 115.700 0.027 0.000 2.382 286 S HA -0.145 4.324 4.470 -0.001 0.000 0.228 286 S C 2.228 176.794 174.600 -0.057 0.000 1.027 286 S CA 1.216 59.452 58.200 0.060 0.000 0.991 286 S CB -0.478 62.822 63.200 0.166 0.000 0.823 286 S HN 0.535 nan 8.310 nan 0.000 0.469 287 A N 1.993 124.794 122.820 -0.032 0.000 1.865 287 A HA 0.020 4.340 4.320 -0.001 0.000 0.217 287 A C 2.433 179.998 177.584 -0.031 0.000 1.191 287 A CA 1.891 53.916 52.037 -0.021 0.000 0.623 287 A CB -1.347 17.659 19.000 0.011 0.000 0.826 287 A HN 0.538 nan 8.150 nan 0.000 0.444 288 A N -0.189 122.581 122.820 -0.083 0.000 1.908 288 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 288 A C 2.141 179.552 177.584 -0.289 0.000 1.181 288 A CA 1.707 53.669 52.037 -0.125 0.000 0.627 288 A CB -0.706 18.239 19.000 -0.091 0.000 0.818 288 A HN 0.525 nan 8.150 nan 0.000 0.445 289 I N -0.356 119.903 120.570 -0.519 0.000 2.163 289 I HA -0.240 3.929 4.170 -0.001 0.000 0.243 289 I C 2.745 178.769 176.117 -0.155 0.000 1.085 289 I CA 1.294 62.311 61.300 -0.472 0.000 1.347 289 I CB -0.699 37.114 38.000 -0.312 0.000 1.044 289 I HN 0.398 nan 8.210 nan 0.000 0.408 290 G N -0.335 108.404 108.800 -0.102 0.000 2.446 290 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.217 290 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.217 290 G C 1.638 176.525 174.900 -0.022 0.000 1.168 290 G CA 0.883 45.946 45.100 -0.062 0.000 0.771 290 G HN 0.342 nan 8.290 nan 0.000 0.551 291 Y N 1.947 122.197 120.300 -0.082 0.000 2.114 291 Y HA -0.038 4.512 4.550 -0.001 0.000 0.284 291 Y C 3.028 178.913 175.900 -0.025 0.000 1.143 291 Y CA 1.655 59.727 58.100 -0.047 0.000 1.135 291 Y CB -0.564 37.874 38.460 -0.035 0.000 0.980 291 Y HN 0.261 nan 8.280 nan 0.000 0.499 292 A N 0.081 123.058 122.820 0.261 0.000 1.873 292 A HA -0.327 3.993 4.320 -0.001 0.000 0.218 292 A C 2.219 179.840 177.584 0.061 0.000 1.193 292 A CA 2.206 54.363 52.037 0.200 0.000 0.629 292 A CB -1.134 17.998 19.000 0.220 0.000 0.826 292 A HN 0.660 nan 8.150 nan 0.000 0.447 293 E N -0.427 119.784 120.200 0.018 0.000 2.085 293 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 293 E C 2.161 178.729 176.600 -0.052 0.000 0.994 293 E CA 1.193 57.587 56.400 -0.010 0.000 0.801 293 E CB -0.289 29.400 29.700 -0.020 0.000 0.743 293 E HN 0.567 nan 8.360 nan 0.000 0.453 294 A N 0.359 123.115 122.820 -0.106 0.000 1.845 294 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 294 A C 2.491 179.979 177.584 -0.159 0.000 1.195 294 A CA 2.643 54.588 52.037 -0.154 0.000 0.616 294 A CB -1.364 17.493 19.000 -0.238 0.000 0.832 294 A HN 0.519 nan 8.150 nan 0.000 0.443 295 T N -4.034 110.394 114.554 -0.210 0.000 2.995 295 T HA 0.311 4.661 4.350 -0.001 0.000 0.269 295 T C 1.661 176.331 174.700 -0.050 0.000 1.091 295 T CA 1.343 63.352 62.100 -0.152 0.000 1.128 295 T CB -0.278 68.502 68.868 -0.146 0.000 0.891 295 T HN 1.844 nan 8.240 nan 0.000 0.492 296 G N 1.539 110.326 108.800 -0.023 0.000 2.234 296 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 296 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 296 G C 0.176 175.098 174.900 0.038 0.000 0.987 296 G CA 0.093 45.197 45.100 0.007 0.000 0.625 296 G HN 0.699 nan 8.290 nan 0.000 0.532 297 I N 2.836 123.443 120.570 0.063 0.000 2.752 297 I HA 0.203 4.372 4.170 -0.001 0.000 0.287 297 I C -1.651 174.532 176.117 0.111 0.000 1.188 297 I CA -1.543 59.812 61.300 0.092 0.000 1.427 297 I CB 0.489 38.570 38.000 0.135 0.000 1.365 297 I HN -0.045 nan 8.210 nan 0.000 0.585 298 P HA 0.021 nan 4.420 nan 0.000 0.275 298 P C -0.943 176.440 177.300 0.138 0.000 1.227 298 P CA -0.118 63.038 63.100 0.094 0.000 0.781 298 P CB 0.313 32.041 31.700 0.047 0.000 0.906 299 Y N 3.611 123.934 120.300 0.037 0.000 2.359 299 Y HA 0.234 4.783 4.550 -0.001 0.000 0.334 299 Y C 0.183 176.095 175.900 0.020 0.000 1.058 299 Y CA -0.118 58.003 58.100 0.035 0.000 1.244 299 Y CB 0.353 38.836 38.460 0.038 0.000 1.187 299 Y HN 0.360 nan 8.280 nan 0.000 0.510 300 E N 5.740 125.622 120.200 -0.531 0.000 2.359 300 E HA 0.335 4.684 4.350 -0.001 0.000 0.266 300 E C -1.028 175.198 176.600 -0.623 0.000 0.920 300 E CA -0.959 55.147 56.400 -0.491 0.000 0.788 300 E CB 1.981 31.555 29.700 -0.210 0.000 1.279 300 E HN 0.660 nan 8.360 nan 0.000 0.438 301 L N 1.764 122.751 121.223 -0.393 0.000 2.387 301 L HA 0.285 4.624 4.340 -0.001 0.000 0.267 301 L C 1.213 177.998 176.870 -0.142 0.000 1.197 301 L CA -0.145 54.548 54.840 -0.245 0.000 1.070 301 L CB -0.163 41.799 42.059 -0.161 0.000 1.349 301 L HN 0.688 nan 8.230 nan 0.000 0.422 302 G N 3.106 111.835 108.800 -0.118 0.000 2.985 302 G HA2 0.293 4.252 3.960 -0.001 0.000 0.209 302 G HA3 0.293 4.252 3.960 -0.001 0.000 0.209 302 G C 0.379 175.250 174.900 -0.050 0.000 1.165 302 G CA 0.085 45.141 45.100 -0.073 0.000 0.776 302 G HN 0.359 nan 8.290 nan 0.000 0.541 303 L N 0.836 122.033 121.223 -0.044 0.000 2.445 303 L HA 0.524 4.863 4.340 -0.001 0.000 0.262 303 L C -1.229 175.624 176.870 -0.029 0.000 0.974 303 L CA -0.962 53.861 54.840 -0.030 0.000 0.822 303 L CB 2.728 44.776 42.059 -0.018 0.000 1.339 303 L HN -0.163 nan 8.230 nan 0.000 0.409 304 I N 2.446 122.998 120.570 -0.029 0.000 2.509 304 I HA 0.360 4.529 4.170 -0.001 0.000 0.293 304 I C -0.316 175.780 176.117 -0.035 0.000 1.020 304 I CA -0.619 60.663 61.300 -0.030 0.000 1.088 304 I CB 2.091 40.075 38.000 -0.027 0.000 1.267 304 I HN 0.570 nan 8.210 nan 0.000 0.430 305 K N 5.140 125.515 120.400 -0.042 0.000 2.240 305 K HA 0.224 4.543 4.320 -0.001 0.000 0.271 305 K C 0.009 176.564 176.600 -0.075 0.000 1.018 305 K CA -0.541 55.710 56.287 -0.060 0.000 0.874 305 K CB 0.850 33.314 32.500 -0.061 0.000 1.098 305 K HN 0.493 nan 8.250 nan 0.000 0.458 306 N N 3.571 122.219 118.700 -0.087 0.000 2.452 306 N HA -0.050 4.689 4.740 -0.001 0.000 0.266 306 N C 0.633 176.061 175.510 -0.138 0.000 1.209 306 N CA 0.420 53.422 53.050 -0.081 0.000 0.929 306 N CB 0.866 39.297 38.487 -0.092 0.000 1.063 306 N HN 0.673 nan 8.380 nan 0.000 0.472 307 R N 3.289 123.668 120.500 -0.201 0.000 2.285 307 R HA -0.095 4.244 4.340 -0.001 0.000 0.213 307 R C -0.065 175.884 176.300 -0.584 0.000 1.068 307 R CA 1.204 57.029 56.100 -0.458 0.000 1.004 307 R CB 0.117 30.004 30.300 -0.688 0.000 0.873 307 R HN 0.628 nan 8.270 nan 0.000 0.467 308 Y N -1.266 118.986 120.300 -0.081 0.000 2.716 308 Y HA 0.235 4.784 4.550 -0.001 0.000 0.260 308 Y C -0.022 175.820 175.900 -0.096 0.000 1.141 308 Y CA -0.523 57.545 58.100 -0.053 0.000 1.168 308 Y CB 1.363 39.815 38.460 -0.013 0.000 1.189 308 Y HN -0.220 nan 8.280 nan 0.000 0.549 309 V N 1.340 121.186 119.914 -0.114 0.000 2.443 309 V HA 0.290 4.409 4.120 -0.001 0.000 0.326 309 V C 1.197 177.251 176.094 -0.066 0.000 1.580 309 V CA -0.251 61.875 62.300 -0.291 0.000 1.629 309 V CB -0.758 30.731 31.823 -0.556 0.000 1.471 309 V HN 0.521 nan 8.190 nan 0.000 0.532 310 G N 2.004 110.839 108.800 0.058 0.000 2.583 310 G HA2 0.113 4.072 3.960 -0.001 0.000 0.275 310 G HA3 0.113 4.072 3.960 -0.001 0.000 0.275 310 G C 1.017 175.992 174.900 0.126 0.000 1.342 310 G CA -0.136 45.011 45.100 0.078 0.000 1.030 310 G HN 0.669 nan 8.290 nan 0.000 0.520 311 R N -1.836 118.718 120.500 0.089 0.000 2.189 311 R HA -0.035 4.304 4.340 -0.001 0.000 0.223 311 R C 2.014 178.375 176.300 0.102 0.000 1.092 311 R CA 1.739 57.892 56.100 0.088 0.000 0.989 311 R CB -0.965 29.364 30.300 0.049 0.000 0.876 311 R HN 0.391 nan 8.270 nan 0.000 0.457 312 T N 0.655 115.275 114.554 0.111 0.000 2.849 312 T HA -0.159 4.190 4.350 -0.001 0.000 0.270 312 T C 0.523 175.289 174.700 0.110 0.000 1.066 312 T CA 0.624 62.782 62.100 0.097 0.000 1.130 312 T CB -0.408 68.521 68.868 0.101 0.000 0.864 312 T HN 0.263 nan 8.240 nan 0.000 0.481 313 F N 2.691 122.657 119.950 0.027 0.000 2.578 313 F HA 0.276 4.802 4.527 -0.001 0.000 0.376 313 F C 0.182 175.993 175.800 0.018 0.000 1.085 313 F CA -1.655 56.361 58.000 0.027 0.000 1.260 313 F CB -0.088 38.934 39.000 0.036 0.000 1.095 313 F HN 0.026 nan 8.300 nan 0.000 0.573 314 I N 6.822 126.934 120.570 -0.765 0.000 2.505 314 I HA 0.005 4.174 4.170 -0.001 0.000 0.287 314 I C 0.198 175.840 176.117 -0.792 0.000 1.104 314 I CA -0.454 60.485 61.300 -0.601 0.000 1.387 314 I CB 0.247 37.996 38.000 -0.417 0.000 1.404 314 I HN 0.445 nan 8.210 nan 0.000 0.528 315 Q N 8.399 128.008 119.800 -0.318 0.000 2.274 315 Q HA 0.140 4.479 4.340 -0.001 0.000 0.280 315 Q C -1.976 173.957 176.000 -0.111 0.000 1.047 315 Q CA -1.545 54.191 55.803 -0.112 0.000 0.907 315 Q CB 0.103 28.843 28.738 0.002 0.000 1.171 315 Q HN 0.359 nan 8.270 nan 0.000 0.381 316 P HA -0.083 nan 4.420 nan 0.000 0.263 316 P C -0.153 177.142 177.300 -0.008 0.000 1.175 316 P CA 0.130 63.221 63.100 -0.013 0.000 0.761 316 P CB 0.361 32.091 31.700 0.050 0.000 0.794 317 S N 2.310 118.000 115.700 -0.017 0.000 2.559 317 S HA -0.070 4.400 4.470 -0.001 0.000 0.282 317 S C 1.328 175.930 174.600 0.003 0.000 1.336 317 S CA -0.034 58.160 58.200 -0.010 0.000 1.037 317 S CB 0.238 63.431 63.200 -0.012 0.000 0.853 317 S HN 0.480 nan 8.310 nan 0.000 0.523 318 Q N 2.215 122.017 119.800 0.004 0.000 2.226 318 Q HA -0.105 4.234 4.340 -0.001 0.000 0.204 318 Q C 2.492 178.496 176.000 0.007 0.000 0.975 318 Q CA 1.497 57.305 55.803 0.008 0.000 0.866 318 Q CB -0.560 28.182 28.738 0.007 0.000 0.915 318 Q HN 0.952 nan 8.270 nan 0.000 0.440 319 A N 0.929 123.751 122.820 0.004 0.000 1.930 319 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 319 A C 2.044 179.631 177.584 0.005 0.000 1.175 319 A CA 0.881 52.920 52.037 0.003 0.000 0.627 319 A CB -0.515 18.485 19.000 0.000 0.000 0.815 319 A HN 0.288 nan 8.150 nan 0.000 0.443 320 L N -0.946 120.281 121.223 0.005 0.000 2.093 320 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 320 L C 2.869 179.748 176.870 0.015 0.000 1.085 320 L CA 1.322 56.167 54.840 0.009 0.000 0.755 320 L CB -0.415 41.649 42.059 0.008 0.000 0.904 320 L HN 0.392 nan 8.230 nan 0.000 0.435 321 R N -0.042 120.469 120.500 0.018 0.000 2.092 321 R HA -0.161 4.178 4.340 -0.001 0.000 0.231 321 R C 2.046 178.355 176.300 0.014 0.000 1.119 321 R CA 1.210 57.323 56.100 0.022 0.000 0.970 321 R CB -0.277 30.038 30.300 0.025 0.000 0.864 321 R HN 0.448 nan 8.270 nan 0.000 0.440 322 E N 0.535 120.741 120.200 0.010 0.000 2.153 322 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 322 E C 2.076 178.679 176.600 0.006 0.000 0.988 322 E CA 0.903 57.307 56.400 0.006 0.000 0.811 322 E CB 0.097 29.800 29.700 0.005 0.000 0.746 322 E HN 0.290 nan 8.360 nan 0.000 0.466 323 Q N -1.000 118.805 119.800 0.007 0.000 2.167 323 Q HA -0.040 4.299 4.340 -0.001 0.000 0.202 323 Q C 1.578 177.583 176.000 0.008 0.000 0.970 323 Q CA 1.410 57.217 55.803 0.006 0.000 0.855 323 Q CB 0.443 29.186 28.738 0.007 0.000 0.911 323 Q HN 0.440 nan 8.270 nan 0.000 0.438 324 G N -0.545 108.262 108.800 0.011 0.000 2.234 324 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.153 324 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.153 324 G C -0.120 174.791 174.900 0.019 0.000 1.013 324 G CA -0.078 45.028 45.100 0.011 0.000 0.712 324 G HN 0.123 nan 8.290 nan 0.000 0.491 325 V N 3.083 123.012 119.914 0.026 0.000 2.529 325 V HA 0.386 4.505 4.120 -0.001 0.000 0.292 325 V C 0.882 177.006 176.094 0.050 0.000 1.028 325 V CA -0.261 62.063 62.300 0.041 0.000 1.074 325 V CB 0.719 32.570 31.823 0.048 0.000 0.958 325 V HN 0.318 nan 8.190 nan 0.000 0.481 326 R N 3.912 124.443 120.500 0.052 0.000 2.532 326 R HA 0.584 4.923 4.340 -0.001 0.000 0.272 326 R C 0.131 176.478 176.300 0.077 0.000 1.032 326 R CA -0.581 55.545 56.100 0.044 0.000 1.089 326 R CB 1.084 31.395 30.300 0.019 0.000 1.098 326 R HN 0.602 nan 8.270 nan 0.000 0.526 327 M N 0.722 120.353 119.600 0.052 0.000 2.808 327 M HA 0.210 4.689 4.480 -0.001 0.000 0.184 327 M C 1.937 178.155 176.300 -0.137 0.000 1.446 327 M CA 0.957 56.275 55.300 0.030 0.000 1.397 327 M CB -0.289 32.363 32.600 0.087 0.000 0.918 327 M HN 0.443 nan 8.290 nan 0.000 0.515 328 K N -0.164 120.169 120.400 -0.111 0.000 2.128 328 K HA 0.243 4.563 4.320 -0.001 0.000 0.202 328 K C -0.194 176.350 176.600 -0.093 0.000 1.050 328 K CA 0.612 56.812 56.287 -0.144 0.000 0.966 328 K CB 0.398 32.835 32.500 -0.104 0.000 0.759 328 K HN 0.153 nan 8.250 nan 0.000 0.454 329 L N 0.423 121.612 121.223 -0.056 0.000 2.341 329 L HA 0.333 4.672 4.340 -0.001 0.000 0.267 329 L C -0.578 176.275 176.870 -0.029 0.000 1.009 329 L CA -0.856 53.959 54.840 -0.041 0.000 0.819 329 L CB 2.067 44.108 42.059 -0.031 0.000 1.323 329 L HN 0.073 nan 8.230 nan 0.000 0.425 330 S N 0.606 116.291 115.700 -0.026 0.000 2.579 330 S HA 0.847 5.316 4.470 -0.001 0.000 0.272 330 S C -0.873 173.714 174.600 -0.023 0.000 1.141 330 S CA -0.800 57.388 58.200 -0.019 0.000 0.843 330 S CB 1.857 65.049 63.200 -0.013 0.000 1.122 330 S HN 0.733 nan 8.310 nan 0.000 0.468 331 A N 1.219 124.026 122.820 -0.022 0.000 2.331 331 A HA 0.645 4.964 4.320 -0.001 0.000 0.283 331 A C -0.155 177.414 177.584 -0.026 0.000 1.142 331 A CA -0.708 51.313 52.037 -0.026 0.000 0.812 331 A CB 0.242 19.226 19.000 -0.028 0.000 1.074 331 A HN 1.106 nan 8.150 nan 0.000 0.497 332 V N 4.856 124.751 119.914 -0.031 0.000 2.356 332 V HA 0.083 4.202 4.120 -0.001 0.000 0.258 332 V C 1.748 177.824 176.094 -0.030 0.000 1.065 332 V CA 0.191 62.472 62.300 -0.031 0.000 0.935 332 V CB 0.010 31.809 31.823 -0.041 0.000 1.061 332 V HN 1.086 nan 8.190 nan 0.000 0.484 333 R N 3.923 124.409 120.500 -0.024 0.000 2.189 333 R HA -0.015 4.324 4.340 -0.001 0.000 0.218 333 R C 1.884 178.171 176.300 -0.022 0.000 1.074 333 R CA 1.378 57.465 56.100 -0.022 0.000 0.991 333 R CB -0.373 29.917 30.300 -0.018 0.000 0.883 333 R HN 0.636 nan 8.270 nan 0.000 0.457 334 G N 0.660 109.447 108.800 -0.022 0.000 2.549 334 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.222 334 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.222 334 G C 1.147 176.031 174.900 -0.027 0.000 1.100 334 G CA 1.063 46.150 45.100 -0.023 0.000 0.739 334 G HN 0.281 nan 8.290 nan 0.000 0.577 335 V N -0.754 119.140 119.914 -0.032 0.000 3.250 335 V HA 0.037 4.157 4.120 -0.001 0.000 0.240 335 V C 2.365 178.439 176.094 -0.034 0.000 1.275 335 V CA 1.003 63.279 62.300 -0.039 0.000 1.206 335 V CB 1.063 32.852 31.823 -0.057 0.000 0.976 335 V HN 0.304 nan 8.190 nan 0.000 0.467 336 V N -2.054 117.842 119.914 -0.031 0.000 3.565 336 V HA 0.309 4.429 4.120 -0.001 0.000 0.260 336 V C 0.900 176.981 176.094 -0.022 0.000 1.231 336 V CA 0.251 62.535 62.300 -0.028 0.000 1.100 336 V CB 0.007 31.810 31.823 -0.033 0.000 0.807 336 V HN 0.475 nan 8.190 nan 0.000 0.454 337 E N 1.537 121.724 120.200 -0.021 0.000 2.493 337 E HA 0.285 4.635 4.350 -0.001 0.000 0.255 337 E C 1.365 177.957 176.600 -0.013 0.000 0.999 337 E CA 0.956 57.346 56.400 -0.017 0.000 0.934 337 E CB 0.015 29.706 29.700 -0.015 0.000 0.940 337 E HN 0.838 nan 8.360 nan 0.000 0.473 338 G N 4.123 112.916 108.800 -0.012 0.000 2.184 338 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.264 338 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.264 338 G C 0.006 174.903 174.900 -0.005 0.000 0.975 338 G CA 0.432 45.527 45.100 -0.008 0.000 0.642 338 G HN 0.471 nan 8.290 nan 0.000 0.536 339 K N 0.577 120.973 120.400 -0.007 0.000 2.087 339 K HA 0.503 4.822 4.320 -0.001 0.000 0.255 339 K C 0.726 177.326 176.600 0.000 0.000 0.988 339 K CA -0.720 55.567 56.287 -0.000 0.000 0.915 339 K CB 1.030 33.529 32.500 -0.002 0.000 1.043 339 K HN 0.627 nan 8.250 nan 0.000 0.457 340 R N 0.058 120.569 120.500 0.020 0.000 2.294 340 R HA 0.425 4.765 4.340 -0.001 0.000 0.319 340 R C -0.844 175.486 176.300 0.050 0.000 0.984 340 R CA -0.668 55.450 56.100 0.030 0.000 0.861 340 R CB 0.494 30.841 30.300 0.078 0.000 1.104 340 R HN 0.157 nan 8.270 nan 0.000 0.451 341 V N 3.968 123.889 119.914 0.010 0.000 2.459 341 V HA 0.242 4.361 4.120 -0.001 0.000 0.295 341 V C 0.003 176.108 176.094 0.018 0.000 1.029 341 V CA -0.934 61.368 62.300 0.003 0.000 0.874 341 V CB 1.911 33.709 31.823 -0.041 0.000 0.985 341 V HN 0.573 nan 8.190 nan 0.000 0.438 342 V N 5.923 125.853 119.914 0.028 0.000 2.364 342 V HA 0.364 4.483 4.120 -0.001 0.000 0.272 342 V C 0.218 176.252 176.094 -0.100 0.000 1.036 342 V CA -0.277 61.995 62.300 -0.046 0.000 0.880 342 V CB 1.329 33.055 31.823 -0.162 0.000 0.991 342 V HN 0.800 nan 8.190 nan 0.000 0.460 343 M N 6.576 126.109 119.600 -0.112 0.000 2.055 343 M HA 0.416 4.895 4.480 -0.001 0.000 0.347 343 M C -1.048 175.165 176.300 -0.145 0.000 1.123 343 M CA -0.294 54.945 55.300 -0.101 0.000 1.035 343 M CB 1.264 33.814 32.600 -0.084 0.000 1.484 343 M HN 0.414 nan 8.290 nan 0.000 0.428 344 V N 5.308 125.138 119.914 -0.140 0.000 2.406 344 V HA 0.299 4.419 4.120 -0.001 0.000 0.272 344 V C -0.106 175.945 176.094 -0.072 0.000 1.043 344 V CA -0.430 61.781 62.300 -0.148 0.000 0.915 344 V CB 1.362 33.093 31.823 -0.152 0.000 0.988 344 V HN 0.682 nan 8.190 nan 0.000 0.466 345 D N 2.437 122.792 120.400 -0.075 0.000 2.433 345 D HA 0.236 4.875 4.640 -0.001 0.000 0.236 345 D C 0.862 177.159 176.300 -0.004 0.000 1.026 345 D CA -0.534 53.446 54.000 -0.033 0.000 0.884 345 D CB 2.156 42.926 40.800 -0.050 0.000 1.384 345 D HN 0.670 nan 8.370 nan 0.000 0.477 346 D N 0.577 121.007 120.400 0.049 0.000 2.117 346 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 346 D C 0.290 176.650 176.300 0.100 0.000 0.987 346 D CA 0.762 54.823 54.000 0.101 0.000 0.829 346 D CB 0.171 41.092 40.800 0.202 0.000 0.961 346 D HN 0.270 nan 8.370 nan 0.000 0.460 347 S N -1.167 114.568 115.700 0.060 0.000 2.611 347 S HA 0.616 5.085 4.470 -0.001 0.000 0.268 347 S C -1.169 173.464 174.600 0.055 0.000 1.156 347 S CA -1.103 57.157 58.200 0.100 0.000 0.817 347 S CB 1.547 64.805 63.200 0.096 0.000 1.122 347 S HN 0.149 nan 8.310 nan 0.000 0.466 348 I N 1.340 121.993 120.570 0.139 0.000 2.582 348 I HA 0.550 4.719 4.170 -0.001 0.000 0.292 348 I C -0.225 175.932 176.117 0.068 0.000 1.066 348 I CA -0.765 60.594 61.300 0.097 0.000 1.053 348 I CB 2.182 40.291 38.000 0.182 0.000 1.241 348 I HN 0.621 nan 8.210 nan 0.000 0.421 349 V N 4.533 124.444 119.914 -0.006 0.000 3.938 349 V HA 0.154 4.274 4.120 -0.001 0.000 0.193 349 V C 1.736 177.797 176.094 -0.054 0.000 1.148 349 V CA 0.077 62.352 62.300 -0.042 0.000 1.354 349 V CB -0.239 31.534 31.823 -0.083 0.000 1.627 349 V HN 0.681 nan 8.190 nan 0.000 0.512 350 R N 0.807 121.264 120.500 -0.071 0.000 2.115 350 R HA 0.199 4.538 4.340 -0.001 0.000 0.226 350 R C 1.650 177.906 176.300 -0.074 0.000 1.100 350 R CA 1.130 57.183 56.100 -0.077 0.000 0.980 350 R CB -0.222 30.030 30.300 -0.081 0.000 0.875 350 R HN 0.792 nan 8.270 nan 0.000 0.445 351 G N -0.554 108.213 108.800 -0.055 0.000 2.176 351 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.232 351 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.232 351 G C 0.952 175.820 174.900 -0.054 0.000 0.986 351 G CA 0.589 45.658 45.100 -0.052 0.000 0.643 351 G HN 0.326 nan 8.290 nan 0.000 0.522 352 T N 0.847 115.369 114.554 -0.052 0.000 2.857 352 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 352 T C 2.565 177.243 174.700 -0.037 0.000 1.048 352 T CA 2.250 64.324 62.100 -0.044 0.000 1.139 352 T CB -0.317 68.528 68.868 -0.038 0.000 0.874 352 T HN 0.438 nan 8.240 nan 0.000 0.455 353 T N 1.988 116.519 114.554 -0.038 0.000 2.708 353 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 353 T C 2.375 177.052 174.700 -0.039 0.000 1.037 353 T CA 1.569 63.648 62.100 -0.034 0.000 1.146 353 T CB -0.361 68.486 68.868 -0.036 0.000 0.865 353 T HN 0.377 nan 8.240 nan 0.000 0.435 354 S N 1.107 116.780 115.700 -0.045 0.000 2.383 354 S HA -0.049 4.420 4.470 -0.001 0.000 0.227 354 S C 1.997 176.566 174.600 -0.051 0.000 1.026 354 S CA 0.683 58.851 58.200 -0.054 0.000 0.981 354 S CB -0.239 62.923 63.200 -0.064 0.000 0.818 354 S HN 0.402 nan 8.310 nan 0.000 0.472 355 R N 1.481 121.953 120.500 -0.046 0.000 2.073 355 R HA -0.041 4.298 4.340 -0.001 0.000 0.234 355 R C 2.494 178.773 176.300 -0.036 0.000 1.134 355 R CA 1.272 57.348 56.100 -0.041 0.000 0.952 355 R CB -0.143 30.133 30.300 -0.039 0.000 0.850 355 R HN 0.312 nan 8.270 nan 0.000 0.433 356 R N 0.158 120.639 120.500 -0.032 0.000 2.080 356 R HA -0.108 4.231 4.340 -0.001 0.000 0.236 356 R C 2.412 178.695 176.300 -0.029 0.000 1.137 356 R CA 1.939 58.024 56.100 -0.026 0.000 0.943 356 R CB -0.431 29.857 30.300 -0.020 0.000 0.846 356 R HN 0.300 nan 8.270 nan 0.000 0.431 357 I N 0.331 120.880 120.570 -0.034 0.000 2.264 357 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 357 I C 2.232 178.323 176.117 -0.044 0.000 1.111 357 I CA 1.127 62.405 61.300 -0.037 0.000 1.382 357 I CB -0.264 37.712 38.000 -0.040 0.000 1.060 357 I HN 0.023 nan 8.210 nan 0.000 0.418 358 V N 0.547 120.431 119.914 -0.050 0.000 2.343 358 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 358 V C 2.506 178.571 176.094 -0.049 0.000 1.051 358 V CA 2.463 64.728 62.300 -0.058 0.000 1.036 358 V CB -0.869 30.916 31.823 -0.063 0.000 0.654 358 V HN 0.470 nan 8.190 nan 0.000 0.451 359 T N -0.071 114.460 114.554 -0.039 0.000 2.708 359 T HA -0.219 4.130 4.350 -0.001 0.000 0.266 359 T C 1.899 176.582 174.700 -0.028 0.000 1.037 359 T CA 1.891 63.972 62.100 -0.031 0.000 1.146 359 T CB -0.306 68.547 68.868 -0.024 0.000 0.865 359 T HN 0.315 nan 8.240 nan 0.000 0.435 360 M N 0.426 120.010 119.600 -0.027 0.000 2.149 360 M HA -0.021 4.459 4.480 -0.001 0.000 0.261 360 M C 2.250 178.534 176.300 -0.028 0.000 1.064 360 M CA 1.485 56.771 55.300 -0.023 0.000 1.102 360 M CB -0.591 31.996 32.600 -0.022 0.000 1.369 360 M HN 0.189 nan 8.290 nan 0.000 0.408 361 L N -0.652 120.550 121.223 -0.036 0.000 2.093 361 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 361 L C 2.570 179.416 176.870 -0.040 0.000 1.085 361 L CA 1.299 56.115 54.840 -0.041 0.000 0.755 361 L CB -0.417 41.611 42.059 -0.051 0.000 0.904 361 L HN 0.271 nan 8.230 nan 0.000 0.435 362 R N -0.296 120.180 120.500 -0.041 0.000 2.115 362 R HA -0.114 4.226 4.340 -0.001 0.000 0.226 362 R C 1.966 178.249 176.300 -0.028 0.000 1.100 362 R CA 0.872 56.950 56.100 -0.038 0.000 0.980 362 R CB -0.004 30.272 30.300 -0.040 0.000 0.875 362 R HN 0.373 nan 8.270 nan 0.000 0.445 363 E N -0.071 120.114 120.200 -0.024 0.000 2.358 363 E HA -0.039 4.310 4.350 -0.001 0.000 0.195 363 E C 1.144 177.733 176.600 -0.017 0.000 1.010 363 E CA 0.620 57.009 56.400 -0.018 0.000 0.856 363 E CB 0.277 29.968 29.700 -0.015 0.000 0.795 363 E HN 0.292 nan 8.360 nan 0.000 0.504 364 A N 0.169 122.976 122.820 -0.021 0.000 2.278 364 A HA 0.314 4.634 4.320 -0.001 0.000 0.212 364 A C 1.468 179.039 177.584 -0.021 0.000 1.213 364 A CA 0.586 52.611 52.037 -0.020 0.000 0.840 364 A CB -0.233 18.753 19.000 -0.023 0.000 0.866 364 A HN 0.263 nan 8.150 nan 0.000 0.489 365 G N -1.434 107.354 108.800 -0.022 0.000 2.149 365 G HA2 0.094 4.053 3.960 -0.001 0.000 0.235 365 G HA3 0.094 4.053 3.960 -0.001 0.000 0.235 365 G C 0.381 175.267 174.900 -0.024 0.000 1.018 365 G CA 0.270 45.358 45.100 -0.020 0.000 0.728 365 G HN 1.591 nan 8.290 nan 0.000 0.508 366 A N -0.027 122.775 122.820 -0.031 0.000 2.477 366 A HA 0.662 4.981 4.320 -0.001 0.000 0.246 366 A C 1.680 179.241 177.584 -0.039 0.000 1.078 366 A CA 1.352 53.367 52.037 -0.036 0.000 0.770 366 A CB 0.301 19.271 19.000 -0.049 0.000 1.011 366 A HN 1.506 nan 8.150 nan 0.000 0.494 367 T N 0.115 114.649 114.554 -0.033 0.000 2.937 367 T HA 0.136 4.485 4.350 -0.001 0.000 0.260 367 T C 0.455 175.126 174.700 -0.049 0.000 1.051 367 T CA 1.148 63.231 62.100 -0.028 0.000 1.141 367 T CB -0.134 68.729 68.868 -0.009 0.000 0.879 367 T HN 0.703 nan 8.240 nan 0.000 0.459 368 E N 0.285 120.439 120.200 -0.075 0.000 2.293 368 E HA 0.617 4.966 4.350 -0.001 0.000 0.270 368 E C -1.750 174.681 176.600 -0.282 0.000 0.879 368 E CA -0.969 55.322 56.400 -0.182 0.000 0.756 368 E CB 3.012 32.639 29.700 -0.123 0.000 1.208 368 E HN 0.033 nan 8.360 nan 0.000 0.428 369 V N 2.903 122.583 119.914 -0.391 0.000 2.407 369 V HA 0.268 4.387 4.120 -0.001 0.000 0.291 369 V C -0.788 174.991 176.094 -0.525 0.000 1.018 369 V CA -0.896 61.189 62.300 -0.359 0.000 0.842 369 V CB 1.125 32.834 31.823 -0.189 0.000 0.996 369 V HN 0.659 nan 8.190 nan 0.000 0.426 370 H N 3.511 122.542 119.070 -0.065 0.000 2.673 370 H HA 0.424 4.980 4.556 -0.001 0.000 0.293 370 H C -0.500 174.752 175.328 -0.126 0.000 1.065 370 H CA -0.420 55.580 56.048 -0.080 0.000 1.236 370 H CB 1.876 31.598 29.762 -0.067 0.000 1.389 370 H HN 0.418 nan 8.280 nan 0.000 0.481 371 V N 4.975 124.854 119.914 -0.059 0.000 2.432 371 V HA 0.164 4.284 4.120 -0.001 0.000 0.271 371 V C 0.435 176.429 176.094 -0.167 0.000 1.046 371 V CA -0.292 61.931 62.300 -0.127 0.000 0.945 371 V CB 0.709 32.447 31.823 -0.142 0.000 0.992 371 V HN 0.523 nan 8.190 nan 0.000 0.471 372 K N 5.769 126.044 120.400 -0.209 0.000 2.502 372 K HA 0.545 4.864 4.320 -0.001 0.000 0.254 372 K C -1.363 175.110 176.600 -0.213 0.000 0.947 372 K CA -0.690 55.467 56.287 -0.217 0.000 0.834 372 K CB 2.383 34.732 32.500 -0.253 0.000 1.112 372 K HN 0.396 nan 8.250 nan 0.000 0.427 373 I N 2.544 122.955 120.570 -0.265 0.000 2.336 373 I HA 0.056 4.225 4.170 -0.001 0.000 0.292 373 I C 1.319 177.407 176.117 -0.048 0.000 0.991 373 I CA -0.321 60.855 61.300 -0.208 0.000 1.227 373 I CB 1.352 39.090 38.000 -0.437 0.000 1.366 373 I HN 0.573 nan 8.210 nan 0.000 0.466 374 S N 3.490 119.196 115.700 0.010 0.000 2.767 374 S HA 0.255 4.724 4.470 -0.001 0.000 0.253 374 S C 0.304 174.941 174.600 0.061 0.000 1.082 374 S CA -0.409 57.815 58.200 0.041 0.000 1.148 374 S CB -0.640 62.587 63.200 0.044 0.000 0.808 374 S HN 0.717 nan 8.310 nan 0.000 0.466 375 S N -0.794 114.965 115.700 0.098 0.000 2.550 375 S HA 0.725 5.195 4.470 -0.001 0.000 0.270 375 S C -3.541 171.117 174.600 0.097 0.000 1.145 375 S CA -1.534 56.699 58.200 0.054 0.000 0.852 375 S CB 1.171 64.507 63.200 0.226 0.000 1.119 375 S HN 0.124 nan 8.310 nan 0.000 0.465 376 P HA 0.385 nan 4.420 nan 0.000 0.272 376 P C -2.645 174.615 177.300 -0.067 0.000 1.240 376 P CA -1.106 61.864 63.100 -0.217 0.000 0.791 376 P CB -0.585 30.802 31.700 -0.521 0.000 0.978 377 P HA 0.077 nan 4.420 nan 0.000 0.268 377 P C -0.367 176.933 177.300 0.000 0.000 1.208 377 P CA 0.732 63.470 63.100 -0.604 0.000 0.777 377 P CB 0.152 31.356 31.700 -0.826 0.000 0.875 378 I N 1.807 122.381 120.570 0.007 0.000 2.337 378 I HA 0.295 4.464 4.170 -0.001 0.000 0.285 378 I C 0.882 176.918 176.117 -0.135 0.000 1.041 378 I CA -0.048 61.238 61.300 -0.023 0.000 1.199 378 I CB 0.921 38.903 38.000 -0.030 0.000 1.370 378 I HN 0.361 nan 8.210 nan 0.000 0.470 379 A N 5.450 128.129 122.820 -0.235 0.000 2.419 379 A HA 0.284 4.604 4.320 -0.001 0.000 0.233 379 A C 0.380 177.547 177.584 -0.695 0.000 1.217 379 A CA 0.207 51.995 52.037 -0.416 0.000 0.944 379 A CB 0.196 18.926 19.000 -0.450 0.000 1.025 379 A HN 0.602 nan 8.150 nan 0.000 0.524 380 H N -0.311 118.721 119.070 -0.063 0.000 2.690 380 H HA 0.400 4.956 4.556 -0.001 0.000 0.368 380 H C -2.885 172.406 175.328 -0.062 0.000 1.150 380 H CA -2.268 53.769 56.048 -0.017 0.000 1.174 380 H CB 1.142 30.892 29.762 -0.021 0.000 1.684 380 H HN -0.011 nan 8.280 nan 0.000 0.538 381 P HA -0.051 nan 4.420 nan 0.000 0.268 381 P C -0.038 177.134 177.300 -0.213 0.000 1.208 381 P CA 0.000 62.994 63.100 -0.177 0.000 0.777 381 P CB 0.639 32.119 31.700 -0.366 0.000 0.875 382 C N 2.732 121.814 119.300 -0.363 0.000 2.365 382 C HA 0.531 4.991 4.460 -0.001 0.000 0.349 382 C C 0.332 174.914 174.990 -0.680 0.000 1.191 382 C CA -0.197 58.645 59.018 -0.293 0.000 2.114 382 C CB -0.896 26.738 27.740 -0.177 0.000 2.367 382 C HN 0.528 nan 8.230 nan 0.000 0.530 383 F N 2.503 122.247 119.950 -0.343 0.000 2.772 383 F HA 0.334 4.861 4.527 -0.001 0.000 0.316 383 F C 0.022 175.439 175.800 -0.639 0.000 1.114 383 F CA -0.145 57.524 58.000 -0.553 0.000 1.191 383 F CB -0.034 38.521 39.000 -0.743 0.000 1.065 383 F HN 0.613 nan 8.300 nan 0.000 0.534 384 Y N -0.158 120.186 120.300 0.074 0.000 2.706 384 Y HA 0.652 5.202 4.550 -0.001 0.000 0.255 384 Y C 0.785 176.635 175.900 -0.084 0.000 1.163 384 Y CA -1.007 57.108 58.100 0.026 0.000 1.174 384 Y CB 0.850 39.320 38.460 0.017 0.000 1.200 384 Y HN -0.037 nan 8.280 nan 0.000 0.544 385 G N -0.623 108.155 108.800 -0.036 0.000 2.386 385 G HA2 0.174 4.134 3.960 -0.001 0.000 0.302 385 G HA3 0.174 4.134 3.960 -0.001 0.000 0.302 385 G C 0.150 174.926 174.900 -0.208 0.000 1.629 385 G CA -0.823 44.182 45.100 -0.157 0.000 0.917 385 G HN 0.086 nan 8.290 nan 0.000 0.676 386 I N 0.631 121.075 120.570 -0.209 0.000 2.315 386 I HA -0.111 4.058 4.170 -0.001 0.000 0.248 386 I C 2.548 178.351 176.117 -0.523 0.000 1.117 386 I CA 1.859 63.041 61.300 -0.196 0.000 1.404 386 I CB -0.400 37.572 38.000 -0.047 0.000 1.071 386 I HN 0.687 nan 8.210 nan 0.000 0.419 387 D N 1.178 121.025 120.400 -0.922 0.000 2.104 387 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 387 D C 1.984 177.816 176.300 -0.780 0.000 0.994 387 D CA 2.305 55.378 54.000 -1.545 0.000 0.830 387 D CB -1.127 38.975 40.800 -1.163 0.000 0.959 387 D HN 0.400 nan 8.370 nan 0.000 0.452 388 T N -2.677 111.515 114.554 -0.602 0.000 3.014 388 T HA 0.018 4.368 4.350 -0.001 0.000 0.263 388 T C 1.291 175.866 174.700 -0.209 0.000 1.078 388 T CA 0.417 62.305 62.100 -0.352 0.000 1.135 388 T CB -0.297 68.369 68.868 -0.337 0.000 0.895 388 T HN 0.238 nan 8.240 nan 0.000 0.480 389 S N 0.362 115.937 115.700 -0.207 0.000 2.634 389 S HA 0.521 4.991 4.470 -0.001 0.000 0.261 389 S C -0.213 174.336 174.600 -0.085 0.000 1.271 389 S CA -0.262 57.844 58.200 -0.156 0.000 0.985 389 S CB 1.073 64.187 63.200 -0.143 0.000 0.968 389 S HN 0.517 nan 8.310 nan 0.000 0.568 390 T N -0.259 114.242 114.554 -0.089 0.000 2.942 390 T HA 0.354 4.703 4.350 -0.001 0.000 0.327 390 T C 0.130 174.681 174.700 -0.248 0.000 1.360 390 T CA -0.610 61.397 62.100 -0.156 0.000 1.055 390 T CB 0.757 69.486 68.868 -0.232 0.000 1.261 390 T HN 0.877 nan 8.240 nan 0.000 0.485 391 H N 1.503 120.359 119.070 -0.357 0.000 2.551 391 H HA 0.321 4.876 4.556 -0.001 0.000 0.266 391 H C 0.100 175.311 175.328 -0.195 0.000 0.964 391 H CA -0.151 55.609 56.048 -0.479 0.000 1.180 391 H CB 0.262 29.541 29.762 -0.806 0.000 1.408 391 H HN 0.496 nan 8.280 nan 0.000 0.563 392 E N 2.316 122.104 120.200 -0.687 0.000 2.383 392 E HA 0.086 4.436 4.350 -0.001 0.000 0.264 392 E C -0.195 176.287 176.600 -0.197 0.000 1.050 392 E CA -0.189 55.987 56.400 -0.373 0.000 0.896 392 E CB 1.447 30.929 29.700 -0.364 0.000 0.982 392 E HN 0.481 nan 8.360 nan 0.000 0.424 393 E N 1.462 121.595 120.200 -0.112 0.000 2.373 393 E HA 0.163 4.512 4.350 -0.001 0.000 0.267 393 E C -0.295 176.262 176.600 -0.072 0.000 1.032 393 E CA -0.160 56.200 56.400 -0.067 0.000 0.889 393 E CB 0.681 30.365 29.700 -0.027 0.000 0.984 393 E HN 0.211 nan 8.360 nan 0.000 0.425 394 L N 3.858 125.046 121.223 -0.059 0.000 2.276 394 L HA 0.207 4.547 4.340 -0.001 0.000 0.286 394 L C 1.158 178.014 176.870 -0.024 0.000 1.061 394 L CA -0.260 54.543 54.840 -0.061 0.000 0.807 394 L CB 0.769 42.778 42.059 -0.084 0.000 1.177 394 L HN 0.669 nan 8.230 nan 0.000 0.429 395 I N 3.135 123.684 120.570 -0.035 0.000 2.353 395 I HA -0.148 4.022 4.170 -0.001 0.000 0.248 395 I C 2.352 178.516 176.117 0.078 0.000 1.119 395 I CA 1.599 62.875 61.300 -0.039 0.000 1.417 395 I CB 0.235 38.143 38.000 -0.153 0.000 1.078 395 I HN 0.752 nan 8.210 nan 0.000 0.421 396 A N -0.632 122.195 122.820 0.011 0.000 2.121 396 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 396 A C 2.408 179.961 177.584 -0.052 0.000 1.154 396 A CA 1.458 53.477 52.037 -0.030 0.000 0.679 396 A CB -0.942 17.988 19.000 -0.117 0.000 0.795 396 A HN 0.535 nan 8.150 nan 0.000 0.458 397 S N -0.073 115.602 115.700 -0.043 0.000 2.461 397 S HA -0.054 4.416 4.470 -0.001 0.000 0.228 397 S C 1.623 176.210 174.600 -0.022 0.000 1.005 397 S CA 1.684 59.837 58.200 -0.078 0.000 0.942 397 S CB -0.242 62.910 63.200 -0.080 0.000 0.776 397 S HN 0.829 nan 8.310 nan 0.000 0.514 398 S N -1.254 114.477 115.700 0.051 0.000 2.728 398 S HA 0.381 4.850 4.470 -0.001 0.000 0.257 398 S C -0.288 174.186 174.600 -0.210 0.000 1.060 398 S CA -0.609 57.572 58.200 -0.032 0.000 1.126 398 S CB -0.057 63.136 63.200 -0.012 0.000 1.099 398 S HN 0.530 nan 8.310 nan 0.000 0.617 399 H N 2.520 121.577 119.070 -0.022 0.000 2.529 399 H HA 0.685 5.241 4.556 -0.001 0.000 0.348 399 H C 0.119 175.441 175.328 -0.009 0.000 1.079 399 H CA -0.416 55.629 56.048 -0.005 0.000 1.198 399 H CB 1.706 31.473 29.762 0.009 0.000 1.521 399 H HN 0.306 nan 8.280 nan 0.000 0.514 400 S N 0.922 116.654 115.700 0.053 0.000 2.608 400 S HA 0.050 4.519 4.470 -0.001 0.000 0.261 400 S C 1.398 176.057 174.600 0.098 0.000 1.314 400 S CA -0.596 57.631 58.200 0.045 0.000 0.992 400 S CB 0.779 63.995 63.200 0.027 0.000 0.935 400 S HN 0.367 nan 8.310 nan 0.000 0.564 401 V N 1.066 121.035 119.914 0.093 0.000 2.324 401 V HA -0.180 3.939 4.120 -0.001 0.000 0.250 401 V C 2.840 179.031 176.094 0.162 0.000 1.060 401 V CA 2.572 64.984 62.300 0.186 0.000 1.042 401 V CB -1.299 30.650 31.823 0.210 0.000 0.650 401 V HN 1.022 nan 8.190 nan 0.000 0.450 402 E N 0.622 120.888 120.200 0.109 0.000 2.072 402 E HA -0.209 4.140 4.350 -0.001 0.000 0.190 402 E C 2.080 178.734 176.600 0.090 0.000 0.982 402 E CA 1.567 58.019 56.400 0.086 0.000 0.803 402 E CB -0.338 29.399 29.700 0.062 0.000 0.755 402 E HN 0.639 nan 8.360 nan 0.000 0.453 403 E N -0.122 120.137 120.200 0.099 0.000 2.171 403 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 403 E C 2.025 178.733 176.600 0.180 0.000 0.997 403 E CA 1.374 57.855 56.400 0.135 0.000 0.810 403 E CB -0.155 29.618 29.700 0.123 0.000 0.738 403 E HN 0.419 nan 8.360 nan 0.000 0.467 404 I N 0.201 120.871 120.570 0.166 0.000 2.277 404 I HA -0.200 3.969 4.170 -0.001 0.000 0.243 404 I C 2.676 178.836 176.117 0.071 0.000 1.094 404 I CA 0.557 61.929 61.300 0.120 0.000 1.393 404 I CB -0.225 37.887 38.000 0.186 0.000 1.078 404 I HN 0.025 nan 8.210 nan 0.000 0.417 405 R N 1.224 121.772 120.500 0.079 0.000 2.117 405 R HA -0.233 4.106 4.340 -0.001 0.000 0.243 405 R C 2.107 178.423 176.300 0.027 0.000 1.143 405 R CA 1.815 57.938 56.100 0.040 0.000 0.968 405 R CB -0.215 30.114 30.300 0.047 0.000 0.863 405 R HN 0.504 nan 8.270 nan 0.000 0.444 406 Q N -0.388 119.438 119.800 0.042 0.000 2.167 406 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 406 Q C 1.896 177.908 176.000 0.020 0.000 0.970 406 Q CA 1.606 57.428 55.803 0.032 0.000 0.855 406 Q CB -0.015 28.750 28.738 0.046 0.000 0.911 406 Q HN 0.333 nan 8.270 nan 0.000 0.438 407 E N 1.541 121.752 120.200 0.019 0.000 2.072 407 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 407 E C 1.788 178.372 176.600 -0.026 0.000 0.982 407 E CA 0.978 57.372 56.400 -0.011 0.000 0.803 407 E CB -0.186 29.480 29.700 -0.057 0.000 0.755 407 E HN 0.521 nan 8.360 nan 0.000 0.453 408 I N -3.275 117.278 120.570 -0.027 0.000 2.928 408 I HA 0.317 4.486 4.170 -0.001 0.000 0.266 408 I C 1.580 177.676 176.117 -0.035 0.000 1.234 408 I CA 0.730 62.008 61.300 -0.036 0.000 1.483 408 I CB -0.275 37.698 38.000 -0.045 0.000 1.097 408 I HN 0.214 nan 8.210 nan 0.000 0.455 409 G N 1.410 110.194 108.800 -0.026 0.000 2.136 409 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.242 409 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.242 409 G C 0.394 175.268 174.900 -0.042 0.000 0.989 409 G CA 0.037 45.120 45.100 -0.027 0.000 0.682 409 G HN 0.945 nan 8.290 nan 0.000 0.522 410 A N -0.344 122.448 122.820 -0.047 0.000 2.406 410 A HA 0.547 4.866 4.320 -0.001 0.000 0.243 410 A C 1.336 178.885 177.584 -0.058 0.000 1.082 410 A CA 0.794 52.789 52.037 -0.071 0.000 0.786 410 A CB 0.353 19.313 19.000 -0.066 0.000 1.029 410 A HN 0.176 nan 8.150 nan 0.000 0.495 411 D N -0.518 119.817 120.400 -0.108 0.000 2.103 411 D HA -0.010 4.630 4.640 -0.001 0.000 0.199 411 D C 1.011 177.359 176.300 0.080 0.000 0.978 411 D CA 2.214 56.187 54.000 -0.046 0.000 0.829 411 D CB -0.030 40.669 40.800 -0.168 0.000 0.981 411 D HN 0.777 nan 8.370 nan 0.000 0.464 412 T N -1.613 113.032 114.554 0.152 0.000 2.906 412 T HA 0.567 4.916 4.350 -0.001 0.000 0.295 412 T C -1.017 173.720 174.700 0.061 0.000 1.075 412 T CA -0.978 61.211 62.100 0.149 0.000 1.005 412 T CB 2.461 71.458 68.868 0.216 0.000 1.136 412 T HN -0.072 nan 8.240 nan 0.000 0.498 413 L N 1.078 122.315 121.223 0.023 0.000 2.410 413 L HA 0.832 5.171 4.340 -0.001 0.000 0.270 413 L C -1.043 175.798 176.870 -0.048 0.000 0.983 413 L CA -0.187 54.621 54.840 -0.054 0.000 0.822 413 L CB 2.274 44.304 42.059 -0.048 0.000 1.285 413 L HN 0.896 nan 8.230 nan 0.000 0.409 414 S N 4.223 119.838 115.700 -0.142 0.000 2.614 414 S HA 0.681 5.151 4.470 -0.001 0.000 0.288 414 S C -1.069 173.425 174.600 -0.176 0.000 1.137 414 S CA -0.278 57.885 58.200 -0.062 0.000 0.992 414 S CB 0.754 63.948 63.200 -0.009 0.000 1.026 414 S HN 0.399 nan 8.310 nan 0.000 0.486 415 F N 1.976 121.930 119.950 0.006 0.000 2.425 415 F HA 0.517 5.043 4.527 -0.001 0.000 0.331 415 F C 0.238 176.026 175.800 -0.021 0.000 1.085 415 F CA -0.969 57.026 58.000 -0.008 0.000 1.028 415 F CB 0.717 39.711 39.000 -0.011 0.000 1.177 415 F HN 0.314 nan 8.300 nan 0.000 0.487 416 L N 2.450 123.771 121.223 0.163 0.000 2.456 416 L HA 0.189 4.528 4.340 -0.001 0.000 0.272 416 L C 0.493 177.374 176.870 0.020 0.000 1.189 416 L CA 0.108 54.982 54.840 0.056 0.000 0.846 416 L CB 0.391 42.453 42.059 0.006 0.000 1.111 416 L HN 0.739 nan 8.230 nan 0.000 0.475 417 S N 3.104 118.799 115.700 -0.009 0.000 2.617 417 S HA 0.212 4.682 4.470 -0.001 0.000 0.259 417 S C 1.203 175.741 174.600 -0.102 0.000 1.301 417 S CA -0.249 57.925 58.200 -0.043 0.000 0.984 417 S CB 0.814 63.998 63.200 -0.027 0.000 0.954 417 S HN 0.451 nan 8.310 nan 0.000 0.572 418 V N 1.292 121.140 119.914 -0.110 0.000 2.453 418 V HA -0.072 4.048 4.120 -0.001 0.000 0.247 418 V C 2.550 178.587 176.094 -0.096 0.000 1.048 418 V CA 2.011 64.228 62.300 -0.138 0.000 1.049 418 V CB -1.362 30.404 31.823 -0.096 0.000 0.672 418 V HN 0.817 nan 8.190 nan 0.000 0.457 419 E N 1.148 121.309 120.200 -0.064 0.000 2.072 419 E HA -0.077 4.273 4.350 -0.001 0.000 0.191 419 E C 2.326 178.891 176.600 -0.058 0.000 0.985 419 E CA 1.292 57.662 56.400 -0.051 0.000 0.801 419 E CB -0.936 28.742 29.700 -0.037 0.000 0.750 419 E HN 0.541 nan 8.360 nan 0.000 0.452 420 G N 1.119 109.884 108.800 -0.058 0.000 2.446 420 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 420 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 420 G C 1.517 176.374 174.900 -0.072 0.000 1.168 420 G CA 0.978 46.044 45.100 -0.056 0.000 0.771 420 G HN 0.262 nan 8.290 nan 0.000 0.551 421 L N 0.536 121.701 121.223 -0.097 0.000 2.012 421 L HA 0.036 4.375 4.340 -0.001 0.000 0.210 421 L C 2.672 179.477 176.870 -0.107 0.000 1.073 421 L CA 1.556 56.327 54.840 -0.115 0.000 0.748 421 L CB -0.670 41.273 42.059 -0.192 0.000 0.891 421 L HN 0.233 nan 8.230 nan 0.000 0.431 422 L N -0.650 120.516 121.223 -0.095 0.000 2.056 422 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 422 L C 2.668 179.486 176.870 -0.087 0.000 1.078 422 L CA 1.570 56.360 54.840 -0.083 0.000 0.749 422 L CB -0.537 41.489 42.059 -0.055 0.000 0.901 422 L HN 0.314 nan 8.230 nan 0.000 0.433 423 K N 0.069 120.424 120.400 -0.075 0.000 2.057 423 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 423 K C 2.055 178.606 176.600 -0.082 0.000 1.050 423 K CA 1.281 57.526 56.287 -0.070 0.000 0.935 423 K CB -0.252 32.213 32.500 -0.058 0.000 0.715 423 K HN 0.308 nan 8.250 nan 0.000 0.439 424 G N 1.170 109.918 108.800 -0.087 0.000 2.404 424 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.215 424 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.215 424 G C 1.467 176.296 174.900 -0.119 0.000 1.174 424 G CA 0.824 45.870 45.100 -0.090 0.000 0.780 424 G HN 0.242 nan 8.290 nan 0.000 0.537 425 I N 1.001 121.471 120.570 -0.167 0.000 2.394 425 I HA 0.022 4.191 4.170 -0.001 0.000 0.251 425 I C 2.088 178.073 176.117 -0.220 0.000 1.136 425 I CA 0.874 62.008 61.300 -0.277 0.000 1.425 425 I CB -0.433 37.281 38.000 -0.477 0.000 1.079 425 I HN 0.357 nan 8.210 nan 0.000 0.425 426 G N 2.055 110.764 108.800 -0.153 0.000 2.225 426 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.264 426 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.264 426 G C 0.219 175.062 174.900 -0.095 0.000 1.060 426 G CA -0.183 44.854 45.100 -0.106 0.000 0.833 426 G HN 0.359 nan 8.290 nan 0.000 0.498 427 R N -0.526 119.919 120.500 -0.091 0.000 2.390 427 R HA 0.404 4.743 4.340 -0.001 0.000 0.291 427 R C 1.499 177.769 176.300 -0.050 0.000 1.070 427 R CA -0.194 55.891 56.100 -0.025 0.000 1.014 427 R CB 0.469 30.798 30.300 0.048 0.000 1.007 427 R HN 0.275 nan 8.270 nan 0.000 0.466 428 K N 2.001 122.292 120.400 -0.181 0.000 2.361 428 K HA 0.024 4.344 4.320 -0.001 0.000 0.196 428 K C -0.253 176.163 176.600 -0.306 0.000 1.039 428 K CA 0.356 56.478 56.287 -0.275 0.000 1.001 428 K CB 0.207 32.501 32.500 -0.344 0.000 0.795 428 K HN 0.425 nan 8.250 nan 0.000 0.495 429 Y N 1.586 121.884 120.300 -0.002 0.000 2.652 429 Y HA -0.098 4.452 4.550 -0.001 0.000 0.344 429 Y C 0.735 176.631 175.900 -0.006 0.000 1.254 429 Y CA -0.114 57.986 58.100 -0.000 0.000 1.480 429 Y CB 0.172 38.635 38.460 0.005 0.000 1.345 429 Y HN -0.079 nan 8.280 nan 0.000 0.617 430 D N 3.547 124.018 120.400 0.119 0.000 2.494 430 D HA 0.120 4.759 4.640 -0.001 0.000 0.217 430 D C -0.921 175.417 176.300 0.064 0.000 1.153 430 D CA 0.045 54.081 54.000 0.060 0.000 0.954 430 D CB -0.605 40.218 40.800 0.039 0.000 1.034 430 D HN 0.696 nan 8.370 nan 0.000 0.518 431 D N -0.900 119.533 120.400 0.056 0.000 2.755 431 D HA -0.060 4.579 4.640 -0.001 0.000 0.277 431 D C 0.312 176.629 176.300 0.028 0.000 1.261 431 D CA -0.507 53.515 54.000 0.037 0.000 0.759 431 D CB 0.371 41.192 40.800 0.036 0.000 1.279 431 D HN 0.058 nan 8.370 nan 0.000 0.420 432 S N -0.483 115.227 115.700 0.017 0.000 2.520 432 S HA -0.176 4.293 4.470 -0.001 0.000 0.249 432 S C 0.905 175.511 174.600 0.011 0.000 0.983 432 S CA 1.204 59.411 58.200 0.011 0.000 0.958 432 S CB -0.982 62.222 63.200 0.007 0.000 0.750 432 S HN 0.640 nan 8.310 nan 0.000 0.527 433 N N -1.208 117.503 118.700 0.020 0.000 2.286 433 N HA 0.154 4.893 4.740 -0.001 0.000 0.245 433 N C -0.333 175.199 175.510 0.036 0.000 1.363 433 N CA -0.012 53.050 53.050 0.021 0.000 0.822 433 N CB -0.168 38.331 38.487 0.021 0.000 1.345 433 N HN 0.271 nan 8.380 nan 0.000 0.494 434 C N 0.812 120.146 119.300 0.057 0.000 4.331 434 C HA -0.123 4.336 4.460 -0.001 0.000 0.293 434 C C 1.675 176.753 174.990 0.146 0.000 1.436 434 C CA 0.706 59.789 59.018 0.108 0.000 1.993 434 C CB -2.225 25.553 27.740 0.065 0.000 1.266 434 C HN 0.967 nan 8.230 nan 0.000 0.795 435 G N -0.209 108.631 108.800 0.067 0.000 2.198 435 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 435 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 435 G C -0.360 174.526 174.900 -0.023 0.000 1.042 435 G CA 0.755 45.832 45.100 -0.037 0.000 0.791 435 G HN 0.835 nan 8.290 nan 0.000 0.502 436 Q N -1.325 118.486 119.800 0.019 0.000 2.377 436 Q HA 0.577 4.917 4.340 -0.001 0.000 0.271 436 Q C 0.128 176.142 176.000 0.024 0.000 1.077 436 Q CA -0.717 55.114 55.803 0.047 0.000 0.820 436 Q CB 2.566 31.357 28.738 0.089 0.000 1.347 436 Q HN 0.549 nan 8.270 nan 0.000 0.444 437 C N 3.042 122.348 119.300 0.011 0.000 2.463 437 C HA 0.498 4.957 4.460 -0.001 0.000 0.380 437 C C 0.396 175.420 174.990 0.056 0.000 1.264 437 C CA -0.242 58.766 59.018 -0.017 0.000 2.161 437 C CB -0.842 26.840 27.740 -0.096 0.000 2.515 437 C HN 0.869 nan 8.230 nan 0.000 0.565 438 L N 5.432 126.684 121.223 0.049 0.000 3.358 438 L HA 0.273 4.612 4.340 -0.001 0.000 0.301 438 L C 1.783 178.652 176.870 -0.001 0.000 1.276 438 L CA 0.098 55.055 54.840 0.194 0.000 1.028 438 L CB -0.638 41.583 42.059 0.270 0.000 1.421 438 L HN 0.835 nan 8.230 nan 0.000 0.604 439 A N 0.750 123.457 122.820 -0.189 0.000 1.908 439 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 439 A C 2.314 179.655 177.584 -0.406 0.000 1.181 439 A CA 2.123 53.886 52.037 -0.457 0.000 0.627 439 A CB -0.805 17.803 19.000 -0.654 0.000 0.818 439 A HN 0.722 nan 8.150 nan 0.000 0.445 440 C N -2.474 116.592 119.300 -0.391 0.000 2.456 440 C HA 0.199 4.659 4.460 -0.001 0.000 0.279 440 C C 2.141 176.948 174.990 -0.305 0.000 1.427 440 C CA 0.266 59.079 59.018 -0.341 0.000 1.778 440 C CB -1.946 25.514 27.740 -0.467 0.000 1.842 440 C HN 0.429 nan 8.230 nan 0.000 0.531 441 F N 2.614 122.586 119.950 0.036 0.000 2.274 441 F HA 0.090 4.617 4.527 -0.001 0.000 0.288 441 F C 2.853 178.737 175.800 0.139 0.000 1.069 441 F CA 1.572 59.592 58.000 0.033 0.000 1.343 441 F CB -1.281 37.716 39.000 -0.005 0.000 1.089 441 F HN 0.272 nan 8.300 nan 0.000 0.517 442 T N -3.379 111.332 114.554 0.262 0.000 3.044 442 T HA 0.405 4.755 4.350 -0.001 0.000 0.255 442 T C 1.890 176.501 174.700 -0.149 0.000 1.073 442 T CA 0.791 62.956 62.100 0.108 0.000 1.125 442 T CB 0.033 68.926 68.868 0.042 0.000 0.908 442 T HN 0.508 nan 8.240 nan 0.000 0.480 443 G N 1.397 109.896 108.800 -0.501 0.000 2.175 443 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 443 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 443 G C 0.060 174.706 174.900 -0.424 0.000 0.982 443 G CA 0.233 44.699 45.100 -1.058 0.000 0.641 443 G HN 0.783 nan 8.290 nan 0.000 0.527 444 K N 0.964 121.187 120.400 -0.295 0.000 2.257 444 K HA 0.507 4.827 4.320 -0.001 0.000 0.270 444 K C -0.402 176.121 176.600 -0.129 0.000 1.098 444 K CA -0.714 55.505 56.287 -0.113 0.000 0.943 444 K CB -0.053 32.409 32.500 -0.063 0.000 1.316 444 K HN 0.219 nan 8.250 nan 0.000 0.447 445 Y N 3.745 124.051 120.300 0.011 0.000 2.359 445 Y HA 0.108 4.658 4.550 -0.001 0.000 0.330 445 Y C -0.992 174.939 175.900 0.051 0.000 1.143 445 Y CA -1.868 56.283 58.100 0.085 0.000 1.318 445 Y CB 0.605 39.141 38.460 0.127 0.000 1.234 445 Y HN 0.559 nan 8.280 nan 0.000 0.522 446 P HA -0.002 nan 4.420 nan 0.000 0.245 446 P C -0.087 177.245 177.300 0.054 0.000 1.212 446 P CA 0.578 63.705 63.100 0.045 0.000 0.774 446 P CB 0.335 31.998 31.700 -0.061 0.000 0.999 447 T N -2.618 112.024 114.554 0.145 0.000 2.883 447 T HA 0.382 4.731 4.350 -0.001 0.000 0.296 447 T C -0.576 174.127 174.700 0.004 0.000 1.117 447 T CA -0.902 61.251 62.100 0.088 0.000 1.006 447 T CB 2.406 71.362 68.868 0.147 0.000 1.191 447 T HN -0.023 nan 8.240 nan 0.000 0.508 448 E N 1.931 122.042 120.200 -0.149 0.000 2.313 448 E HA 0.284 4.633 4.350 -0.001 0.000 0.276 448 E C -0.710 175.468 176.600 -0.702 0.000 1.031 448 E CA -0.720 55.470 56.400 -0.349 0.000 0.857 448 E CB 0.710 30.228 29.700 -0.302 0.000 1.040 448 E HN 0.549 nan 8.360 nan 0.000 0.408 449 I N 3.793 123.969 120.570 -0.657 0.000 2.328 449 I HA 0.181 4.350 4.170 -0.001 0.000 0.287 449 I C -0.167 175.570 176.117 -0.633 0.000 1.012 449 I CA -0.996 59.830 61.300 -0.790 0.000 1.195 449 I CB -0.641 36.804 38.000 -0.924 0.000 1.350 449 I HN 0.453 nan 8.210 nan 0.000 0.464 450 Y N 3.853 123.997 120.300 -0.260 0.000 2.258 450 Y HA 0.086 4.636 4.550 -0.001 0.000 0.345 450 Y C 1.741 177.524 175.900 -0.195 0.000 1.303 450 Y CA -0.156 57.836 58.100 -0.181 0.000 1.537 450 Y CB 0.412 38.792 38.460 -0.133 0.000 1.383 450 Y HN 0.509 nan 8.280 nan 0.000 0.606 451 Q N 0.099 119.932 119.800 0.054 0.000 2.331 451 Q HA -0.108 4.231 4.340 -0.001 0.000 0.203 451 Q C 0.816 176.800 176.000 -0.027 0.000 0.944 451 Q CA 1.254 57.044 55.803 -0.021 0.000 0.892 451 Q CB 0.030 28.762 28.738 -0.010 0.000 0.983 451 Q HN 0.927 nan 8.270 nan 0.000 0.482 452 D N -1.321 119.075 120.400 -0.007 0.000 2.323 452 D HA -0.054 4.586 4.640 -0.001 0.000 0.209 452 D C 0.021 176.301 176.300 -0.033 0.000 0.973 452 D CA 0.278 54.263 54.000 -0.024 0.000 0.874 452 D CB -0.098 40.682 40.800 -0.034 0.000 0.930 452 D HN -0.151 nan 8.370 nan 0.000 0.521 453 T N 1.536 116.064 114.554 -0.044 0.000 2.822 453 T HA 0.220 4.570 4.350 -0.001 0.000 0.288 453 T C 0.501 175.150 174.700 -0.085 0.000 0.991 453 T CA -0.175 61.865 62.100 -0.099 0.000 1.176 453 T CB 0.617 69.315 68.868 -0.282 0.000 0.951 453 T HN 0.204 nan 8.240 nan 0.000 0.526 454 V N 2.953 122.849 119.914 -0.030 0.000 2.743 454 V HA 0.550 4.670 4.120 -0.001 0.000 0.301 454 V C 0.368 176.522 176.094 0.099 0.000 1.057 454 V CA -1.328 60.974 62.300 0.003 0.000 1.006 454 V CB 0.647 32.441 31.823 -0.049 0.000 1.024 454 V HN 0.721 nan 8.190 nan 0.000 0.473 455 L N 4.309 125.592 121.223 0.100 0.000 2.490 455 L HA 0.186 4.525 4.340 -0.001 0.000 0.274 455 L C -1.171 175.660 176.870 -0.066 0.000 1.201 455 L CA -0.840 54.035 54.840 0.058 0.000 0.869 455 L CB 0.521 42.565 42.059 -0.026 0.000 1.123 455 L HN 0.521 nan 8.230 nan 0.000 0.484 456 P HA -0.252 nan 4.420 nan 0.000 0.218 456 P C 1.318 178.627 177.300 0.014 0.000 1.152 456 P CA 1.584 64.688 63.100 0.005 0.000 0.857 456 P CB -0.157 31.538 31.700 -0.008 0.000 0.787 457 H N -1.604 117.483 119.070 0.029 0.000 2.457 457 H HA 0.014 4.569 4.556 -0.001 0.000 0.294 457 H C 1.460 176.807 175.328 0.032 0.000 1.064 457 H CA 0.886 56.963 56.048 0.047 0.000 1.330 457 H CB -1.037 28.779 29.762 0.090 0.000 1.395 457 H HN -0.039 nan 8.280 nan 0.000 0.541 458 V N 1.510 121.065 119.914 -0.599 0.000 3.026 458 V HA -0.147 3.973 4.120 -0.001 0.000 0.265 458 V C 1.104 177.114 176.094 -0.141 0.000 1.121 458 V CA 1.221 63.274 62.300 -0.411 0.000 1.142 458 V CB -0.603 30.995 31.823 -0.374 0.000 0.730 458 V HN 0.367 nan 8.190 nan 0.000 0.503 459 K N 0.000 120.349 120.400 -0.085 0.000 2.780 459 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 459 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 459 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 459 K HN 0.000 nan 8.250 nan 0.000 0.543