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 3cmj_1_A DATA FIRST_RESID 41 DATA SEQUENCE KKFPEGFLWG AATSSYQIEG AWNEDGKGES IWDRFTRIPG KIKNGDSGDV DATA SEQUENCE ACDHYHRYEQ DLDLMRQLGL KTYRFSIAWA RIQPDSSRQI NQRGLDFYRR DATA SEQUENCE LVEGLHKRDI LPMATLYHWD LPQWVEDEGG WLSRESASRF AEYTHALVAA DATA SEQUENCE LGDQIPLWVT HNEPMVTVWA GYHMGLFAPG LKDPTLGGRV AHHLLLSHGQ DATA SEQUENCE ALQAFRALSP AGSQMGITLN FNTIYPVSAE PADVEAARRM HSFQNELFLE DATA SEQUENCE PLIRGQYNQA TLMAYPNLPE FIAPEDMQTI SAPIDFLGVN YYNPMRVKSS DATA SEQUENCE PQPPGIEVVQ VESPVTAMGW EIAPEGLYDL LMGITRTYGK LPIYITENGA DATA SEQUENCE AFDDQPDQSG QVNDPQRVGY FQGHIGAARR ALADGVDLRG YYAWSLLDNF DATA SEQUENCE EWAEGYSKRF GIIYVDFETQ QRTLKQSAQW YRDVIANNGL E 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.572 176.600 -0.047 0.000 0.988 41 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 41 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 42 K N 1.308 121.704 120.400 -0.007 0.000 2.436 42 K HA 0.126 4.456 4.320 0.017 0.000 0.275 42 K C -0.177 176.435 176.600 0.020 0.000 0.999 42 K CA 0.094 56.424 56.287 0.072 0.000 0.980 42 K CB 0.162 32.697 32.500 0.058 0.000 0.919 42 K HN -0.040 nan 8.250 nan 0.000 0.484 43 F N 2.302 122.223 119.950 -0.049 0.000 2.399 43 F HA 0.167 4.704 4.527 0.017 0.000 0.313 43 F C -1.377 174.374 175.800 -0.082 0.000 1.202 43 F CA -1.801 56.084 58.000 -0.192 0.000 1.192 43 F CB -0.366 38.352 39.000 -0.470 0.000 1.256 43 F HN 0.375 nan 8.300 nan 0.000 0.558 44 P HA -0.019 nan 4.420 nan 0.000 0.269 44 P C -0.812 176.591 177.300 0.172 0.000 1.209 44 P CA -0.235 62.933 63.100 0.113 0.000 0.776 44 P CB 0.310 32.083 31.700 0.121 0.000 0.876 45 E N 1.809 122.082 120.200 0.122 0.000 2.558 45 E HA 0.130 4.490 4.350 0.017 0.000 0.255 45 E C 0.998 177.672 176.600 0.124 0.000 0.968 45 E CA 0.884 57.355 56.400 0.118 0.000 0.939 45 E CB -0.619 29.128 29.700 0.078 0.000 0.921 45 E HN 0.770 nan 8.360 nan 0.000 0.477 46 G N 3.960 112.838 108.800 0.130 0.000 2.175 46 G HA2 -0.322 3.648 3.960 0.017 0.000 0.244 46 G HA3 -0.322 3.648 3.960 0.017 0.000 0.244 46 G C 0.021 174.972 174.900 0.085 0.000 0.982 46 G CA -0.030 45.128 45.100 0.097 0.000 0.641 46 G HN 0.600 nan 8.290 nan 0.000 0.527 47 F N 1.707 121.631 119.950 -0.044 0.000 2.608 47 F HA 0.446 4.983 4.527 0.016 0.000 0.380 47 F C 0.944 176.555 175.800 -0.314 0.000 1.083 47 F CA -0.082 57.797 58.000 -0.202 0.000 1.266 47 F CB 0.379 39.215 39.000 -0.273 0.000 1.076 47 F HN 0.062 nan 8.300 nan 0.000 0.574 48 L N 7.319 127.981 121.223 -0.935 0.000 2.302 48 L HA 0.116 4.466 4.340 0.017 0.000 0.285 48 L C -0.973 175.464 176.870 -0.720 0.000 1.090 48 L CA -0.419 54.062 54.840 -0.598 0.000 0.866 48 L CB -0.100 41.752 42.059 -0.344 0.000 1.244 48 L HN 0.637 nan 8.230 nan 0.000 0.435 49 W N 3.019 124.164 121.300 -0.257 0.000 2.345 49 W HA 0.543 5.214 4.660 0.018 0.000 0.308 49 W C 0.809 177.210 176.519 -0.196 0.000 1.273 49 W CA -0.171 57.084 57.345 -0.150 0.000 1.243 49 W CB 1.366 30.721 29.460 -0.176 0.000 1.260 49 W HN 0.461 nan 8.180 nan 0.000 0.509 50 G N 0.519 109.335 108.800 0.028 0.000 3.022 50 G HA2 0.870 4.841 3.960 0.017 0.000 0.284 50 G HA3 0.870 4.841 3.960 0.017 0.000 0.284 50 G C -1.798 173.278 174.900 0.295 0.000 1.375 50 G CA -0.828 44.255 45.100 -0.028 0.000 0.902 50 G HN 0.667 nan 8.290 nan 0.000 0.538 51 A N -1.615 121.432 122.820 0.377 0.000 2.556 51 A HA 0.982 5.312 4.320 0.017 0.000 0.294 51 A C -0.477 177.345 177.584 0.396 0.000 1.091 51 A CA 0.011 52.266 52.037 0.363 0.000 0.704 51 A CB 1.571 20.745 19.000 0.290 0.000 1.300 51 A HN 2.192 nan 8.150 nan 0.000 0.406 52 A N 0.168 123.120 122.820 0.220 0.000 2.413 52 A HA 0.984 5.314 4.320 0.017 0.000 0.307 52 A C -0.034 177.403 177.584 -0.245 0.000 1.087 52 A CA 0.099 52.186 52.037 0.083 0.000 0.750 52 A CB 1.390 20.574 19.000 0.307 0.000 1.296 52 A HN 2.183 nan 8.150 nan 0.000 0.423 53 T N -1.724 112.713 114.554 -0.194 0.000 2.754 53 T HA 0.845 5.205 4.350 0.017 0.000 0.296 53 T C -0.227 174.475 174.700 0.002 0.000 1.205 53 T CA 0.018 61.928 62.100 -0.316 0.000 1.009 53 T CB 1.191 69.972 68.868 -0.144 0.000 1.368 53 T HN 1.975 nan 8.240 nan 0.000 0.509 54 S N -0.567 115.108 115.700 -0.041 0.000 2.595 54 S HA 0.585 5.066 4.470 0.017 0.000 0.281 54 S C 1.222 175.794 174.600 -0.047 0.000 1.117 54 S CA 0.026 58.109 58.200 -0.195 0.000 0.873 54 S CB 1.513 64.189 63.200 -0.873 0.000 1.108 54 S HN 1.312 nan 8.310 nan 0.000 0.477 55 S N 0.992 116.737 115.700 0.076 0.000 2.348 55 S HA -0.182 4.298 4.470 0.017 0.000 0.221 55 S C 1.596 176.268 174.600 0.120 0.000 1.033 55 S CA 1.215 59.541 58.200 0.209 0.000 1.010 55 S CB -1.343 62.069 63.200 0.353 0.000 0.891 55 S HN 0.828 nan 8.310 nan 0.000 0.442 56 Y N 2.482 122.786 120.300 0.006 0.000 2.333 56 Y HA -0.035 4.525 4.550 0.017 0.000 0.290 56 Y C 2.547 178.314 175.900 -0.222 0.000 1.144 56 Y CA 1.561 59.621 58.100 -0.068 0.000 1.228 56 Y CB -0.406 38.039 38.460 -0.026 0.000 0.985 56 Y HN 0.353 nan 8.280 nan 0.000 0.542 57 Q N -0.584 119.041 119.800 -0.291 0.000 2.311 57 Q HA -0.000 4.350 4.340 0.017 0.000 0.203 57 Q C 1.866 177.771 176.000 -0.159 0.000 0.954 57 Q CA 1.557 57.158 55.803 -0.336 0.000 0.885 57 Q CB 0.174 28.689 28.738 -0.372 0.000 0.963 57 Q HN 0.772 nan 8.270 nan 0.000 0.471 58 I N -4.449 116.059 120.570 -0.104 0.000 4.433 58 I HA 0.165 4.345 4.170 0.017 0.000 0.322 58 I C 1.400 177.559 176.117 0.070 0.000 1.284 58 I CA 0.033 61.333 61.300 0.000 0.000 1.269 58 I CB 0.270 38.238 38.000 -0.052 0.000 1.219 58 I HN -0.128 nan 8.210 nan 0.000 0.436 59 E N 2.392 122.619 120.200 0.045 0.000 2.107 59 E HA 0.134 4.494 4.350 0.017 0.000 0.191 59 E C 1.614 178.232 176.600 0.030 0.000 0.982 59 E CA 0.884 57.347 56.400 0.106 0.000 0.809 59 E CB -0.165 29.582 29.700 0.077 0.000 0.756 59 E HN 0.669 nan 8.360 nan 0.000 0.459 60 G N 1.133 109.906 108.800 -0.045 0.000 2.582 60 G HA2 -0.359 3.611 3.960 0.017 0.000 0.288 60 G HA3 -0.359 3.611 3.960 0.017 0.000 0.288 60 G C 0.518 175.389 174.900 -0.047 0.000 1.247 60 G CA 0.576 45.667 45.100 -0.015 0.000 0.972 60 G HN 0.983 nan 8.290 nan 0.000 0.557 61 A N -1.445 121.370 122.820 -0.010 0.000 2.596 61 A HA -0.171 4.159 4.320 0.017 0.000 0.300 61 A C 1.319 178.769 177.584 -0.223 0.000 1.495 61 A CA 2.044 53.980 52.037 -0.167 0.000 0.769 61 A CB -2.068 16.614 19.000 -0.530 0.000 1.047 61 A HN 2.345 nan 8.150 nan 0.000 0.436 62 W N 0.523 121.742 121.300 -0.135 0.000 2.465 62 W HA -0.059 4.611 4.660 0.017 0.000 0.268 62 W C 0.602 177.091 176.519 -0.049 0.000 1.242 62 W CA 1.217 58.516 57.345 -0.076 0.000 1.248 62 W CB -0.681 28.773 29.460 -0.010 0.000 1.118 62 W HN 0.966 nan 8.180 nan 0.000 0.587 63 N N 0.122 118.180 118.700 -1.071 0.000 2.305 63 N HA 0.093 4.844 4.740 0.017 0.000 0.248 63 N C -0.713 174.470 175.510 -0.544 0.000 1.290 63 N CA -0.222 52.209 53.050 -1.032 0.000 0.873 63 N CB -0.568 36.871 38.487 -1.746 0.000 1.261 63 N HN 0.158 nan 8.380 nan 0.000 0.504 64 E N 0.245 120.199 120.200 -0.410 0.000 2.227 64 E HA 0.269 4.630 4.350 0.017 0.000 0.268 64 E C -0.623 175.857 176.600 -0.200 0.000 0.990 64 E CA -0.782 55.469 56.400 -0.250 0.000 0.856 64 E CB 0.696 30.290 29.700 -0.176 0.000 1.159 64 E HN -0.008 nan 8.360 nan 0.000 0.401 65 D N 0.707 121.060 120.400 -0.079 0.000 2.837 65 D HA -0.196 4.454 4.640 0.017 0.000 0.230 65 D C 0.749 177.040 176.300 -0.017 0.000 1.152 65 D CA 1.563 55.559 54.000 -0.008 0.000 0.736 65 D CB -1.351 39.496 40.800 0.078 0.000 1.084 65 D HN 0.925 nan 8.370 nan 0.000 0.429 66 G N -0.096 108.674 108.800 -0.049 0.000 2.179 66 G HA2 -0.406 3.565 3.960 0.017 0.000 0.260 66 G HA3 -0.406 3.565 3.960 0.017 0.000 0.260 66 G C 0.383 175.270 174.900 -0.021 0.000 0.977 66 G CA 0.679 45.763 45.100 -0.028 0.000 0.641 66 G HN 0.640 nan 8.290 nan 0.000 0.533 67 K N 1.093 121.459 120.400 -0.057 0.000 2.511 67 K HA 0.379 4.709 4.320 0.017 0.000 0.280 67 K C 1.215 177.816 176.600 0.001 0.000 1.008 67 K CA 0.473 56.748 56.287 -0.021 0.000 1.050 67 K CB -0.100 32.347 32.500 -0.088 0.000 0.889 67 K HN 0.379 nan 8.250 nan 0.000 0.484 68 G N 3.336 112.184 108.800 0.080 0.000 2.537 68 G HA2 0.100 4.070 3.960 0.017 0.000 0.273 68 G HA3 0.100 4.070 3.960 0.017 0.000 0.273 68 G C -0.827 174.160 174.900 0.146 0.000 1.189 68 G CA -0.628 44.535 45.100 0.106 0.000 0.881 68 G HN 0.741 nan 8.290 nan 0.000 0.535 69 E N -0.159 120.140 120.200 0.165 0.000 2.384 69 E HA 0.231 4.591 4.350 0.017 0.000 0.266 69 E C 0.538 177.232 176.600 0.156 0.000 1.012 69 E CA 0.101 56.633 56.400 0.220 0.000 0.901 69 E CB 0.888 30.717 29.700 0.215 0.000 0.967 69 E HN 0.477 nan 8.360 nan 0.000 0.435 70 S N 2.104 117.911 115.700 0.179 0.000 2.722 70 S HA 0.246 4.727 4.470 0.017 0.000 0.292 70 S C 1.289 175.923 174.600 0.056 0.000 1.135 70 S CA -0.811 57.453 58.200 0.107 0.000 1.003 70 S CB 0.705 64.014 63.200 0.183 0.000 1.067 70 S HN 0.643 nan 8.310 nan 0.000 0.546 71 I N -2.733 117.834 120.570 -0.005 0.000 2.454 71 I HA 0.015 4.195 4.170 0.017 0.000 0.254 71 I C 1.643 177.652 176.117 -0.179 0.000 1.156 71 I CA 0.957 62.196 61.300 -0.101 0.000 1.433 71 I CB -0.390 37.510 38.000 -0.167 0.000 1.082 71 I HN 0.635 nan 8.210 nan 0.000 0.432 72 W N 2.014 123.222 121.300 -0.154 0.000 2.476 72 W HA -0.046 4.624 4.660 0.016 0.000 0.281 72 W C 2.293 178.667 176.519 -0.241 0.000 1.230 72 W CA 0.915 58.066 57.345 -0.323 0.000 1.287 72 W CB -0.130 28.818 29.460 -0.853 0.000 1.108 72 W HN 0.124 nan 8.180 nan 0.000 0.567 73 D N -0.063 120.390 120.400 0.089 0.000 2.104 73 D HA -0.170 4.480 4.640 0.017 0.000 0.194 73 D C 2.161 178.471 176.300 0.016 0.000 0.994 73 D CA 1.242 55.309 54.000 0.111 0.000 0.830 73 D CB -0.276 40.660 40.800 0.226 0.000 0.959 73 D HN 0.118 nan 8.370 nan 0.000 0.452 74 R N -0.026 120.490 120.500 0.027 0.000 2.066 74 R HA -0.077 4.273 4.340 0.017 0.000 0.232 74 R C 2.340 178.631 176.300 -0.015 0.000 1.131 74 R CA 0.337 56.435 56.100 -0.002 0.000 0.955 74 R CB -1.039 29.258 30.300 -0.004 0.000 0.851 74 R HN 0.235 nan 8.270 nan 0.000 0.432 75 F N 2.106 121.929 119.950 -0.213 0.000 2.126 75 F HA -0.216 4.322 4.527 0.018 0.000 0.299 75 F C 2.338 178.069 175.800 -0.115 0.000 1.096 75 F CA 2.051 59.888 58.000 -0.272 0.000 1.255 75 F CB -0.363 38.255 39.000 -0.637 0.000 0.997 75 F HN 0.100 nan 8.300 nan 0.000 0.479 76 T N -2.536 112.073 114.554 0.093 0.000 3.118 76 T HA -0.005 4.355 4.350 0.017 0.000 0.260 76 T C 1.838 176.517 174.700 -0.034 0.000 1.139 76 T CA 0.381 62.544 62.100 0.104 0.000 1.085 76 T CB -0.421 68.582 68.868 0.225 0.000 0.934 76 T HN 0.285 nan 8.240 nan 0.000 0.518 77 R N 0.300 120.747 120.500 -0.089 0.000 2.297 77 R HA 0.333 4.683 4.340 0.017 0.000 0.197 77 R C 0.197 176.429 176.300 -0.115 0.000 0.943 77 R CA 0.090 56.128 56.100 -0.103 0.000 1.038 77 R CB -0.047 30.193 30.300 -0.100 0.000 0.957 77 R HN 0.469 nan 8.270 nan 0.000 0.484 78 I N 4.258 124.720 120.570 -0.179 0.000 2.379 78 I HA 0.112 4.292 4.170 0.017 0.000 0.290 78 I C -1.905 174.108 176.117 -0.175 0.000 1.063 78 I CA -2.088 59.087 61.300 -0.209 0.000 1.351 78 I CB 0.780 38.574 38.000 -0.344 0.000 1.410 78 I HN -0.235 nan 8.210 nan 0.000 0.505 79 P HA 0.033 nan 4.420 nan 0.000 0.264 79 P C 0.822 178.071 177.300 -0.086 0.000 1.193 79 P CA 0.519 63.572 63.100 -0.079 0.000 0.763 79 P CB 0.967 32.634 31.700 -0.056 0.000 0.810 80 G N 3.182 111.947 108.800 -0.058 0.000 2.217 80 G HA2 -0.249 3.722 3.960 0.017 0.000 0.246 80 G HA3 -0.249 3.722 3.960 0.017 0.000 0.246 80 G C 1.183 176.052 174.900 -0.051 0.000 0.990 80 G CA 0.026 45.100 45.100 -0.044 0.000 0.627 80 G HN 0.482 nan 8.290 nan 0.000 0.522 81 K N -0.197 120.131 120.400 -0.120 0.000 2.167 81 K HA 0.227 4.557 4.320 0.017 0.000 0.203 81 K C 1.086 177.719 176.600 0.056 0.000 1.052 81 K CA 0.834 57.030 56.287 -0.152 0.000 0.956 81 K CB 0.191 32.332 32.500 -0.599 0.000 0.735 81 K HN 0.486 nan 8.250 nan 0.000 0.451 82 I N 1.545 122.165 120.570 0.084 0.000 2.509 82 I HA 0.212 4.392 4.170 0.017 0.000 0.293 82 I C 0.187 176.372 176.117 0.114 0.000 1.020 82 I CA -1.121 60.287 61.300 0.179 0.000 1.088 82 I CB 1.653 39.826 38.000 0.288 0.000 1.267 82 I HN -0.154 nan 8.210 nan 0.000 0.430 83 K N 3.504 123.960 120.400 0.094 0.000 2.524 83 K HA -0.103 4.227 4.320 0.017 0.000 0.279 83 K C 0.802 177.444 176.600 0.070 0.000 0.993 83 K CA 0.614 56.938 56.287 0.062 0.000 1.030 83 K CB 0.127 32.648 32.500 0.034 0.000 0.891 83 K HN 0.662 nan 8.250 nan 0.000 0.488 84 N N 1.254 119.990 118.700 0.061 0.000 2.778 84 N HA -0.215 4.535 4.740 0.017 0.000 0.249 84 N C 0.354 175.910 175.510 0.077 0.000 1.069 84 N CA 1.535 54.625 53.050 0.067 0.000 0.831 84 N CB -1.080 37.453 38.487 0.077 0.000 1.142 84 N HN 0.973 nan 8.380 nan 0.000 0.573 85 G N -0.831 108.016 108.800 0.078 0.000 2.225 85 G HA2 -0.313 3.657 3.960 0.017 0.000 0.267 85 G HA3 -0.313 3.657 3.960 0.017 0.000 0.267 85 G C -0.309 174.656 174.900 0.110 0.000 1.024 85 G CA 0.415 45.559 45.100 0.073 0.000 0.784 85 G HN 0.657 nan 8.290 nan 0.000 0.507 86 D N 0.203 120.712 120.400 0.181 0.000 2.357 86 D HA 0.579 5.230 4.640 0.017 0.000 0.242 86 D C 0.886 177.355 176.300 0.283 0.000 1.153 86 D CA 0.983 55.150 54.000 0.279 0.000 0.918 86 D CB 1.506 42.530 40.800 0.373 0.000 1.181 86 D HN 0.693 nan 8.370 nan 0.000 0.435 87 S N -1.659 114.119 115.700 0.129 0.000 2.651 87 S HA 0.586 5.067 4.470 0.017 0.000 0.279 87 S C 0.556 174.762 174.600 -0.658 0.000 1.148 87 S CA -0.678 57.381 58.200 -0.236 0.000 0.837 87 S CB 1.508 64.613 63.200 -0.158 0.000 1.138 87 S HN 0.327 nan 8.310 nan 0.000 0.478 88 G N 0.052 108.258 108.800 -0.990 0.000 3.327 88 G HA2 0.165 4.136 3.960 0.017 0.000 0.240 88 G HA3 0.165 4.136 3.960 0.017 0.000 0.240 88 G C 0.195 174.765 174.900 -0.550 0.000 1.222 88 G CA -0.134 44.306 45.100 -1.100 0.000 0.871 88 G HN 0.682 nan 8.290 nan 0.000 0.525 89 D N 0.190 120.389 120.400 -0.334 0.000 2.123 89 D HA -0.110 4.541 4.640 0.017 0.000 0.196 89 D C 2.411 178.730 176.300 0.032 0.000 0.992 89 D CA 1.003 54.881 54.000 -0.203 0.000 0.833 89 D CB 0.291 40.925 40.800 -0.277 0.000 0.954 89 D HN 0.283 nan 8.370 nan 0.000 0.455 90 V N -0.568 119.332 119.914 -0.023 0.000 2.911 90 V HA 0.345 4.476 4.120 0.017 0.000 0.237 90 V C 1.327 177.437 176.094 0.027 0.000 1.156 90 V CA 0.631 62.952 62.300 0.036 0.000 1.180 90 V CB -0.093 31.754 31.823 0.040 0.000 0.932 90 V HN 0.322 nan 8.190 nan 0.000 0.483 91 A N 0.237 123.061 122.820 0.007 0.000 5.391 91 A HA -0.386 3.944 4.320 0.017 0.000 0.315 91 A C 1.446 179.191 177.584 0.268 0.000 1.874 91 A CA 1.901 54.012 52.037 0.124 0.000 0.714 91 A CB -2.021 16.982 19.000 0.005 0.000 1.335 91 A HN 0.640 nan 8.150 nan 0.000 0.382 92 C N -0.047 119.415 119.300 0.270 0.000 2.673 92 C HA 0.445 4.916 4.460 0.017 0.000 0.274 92 C C 1.057 176.146 174.990 0.165 0.000 1.276 92 C CA 1.016 60.170 59.018 0.226 0.000 1.701 92 C CB -1.280 26.565 27.740 0.175 0.000 1.836 92 C HN 1.043 nan 8.230 nan 0.000 0.596 93 D N 0.075 120.573 120.400 0.162 0.000 2.811 93 D HA -0.264 4.386 4.640 0.017 0.000 0.231 93 D C 0.694 177.112 176.300 0.197 0.000 1.157 93 D CA 1.102 55.206 54.000 0.172 0.000 0.716 93 D CB -1.451 39.442 40.800 0.155 0.000 1.077 93 D HN 0.764 nan 8.370 nan 0.000 0.428 94 H N -1.506 117.630 119.070 0.109 0.000 2.457 94 H HA -0.082 4.484 4.556 0.017 0.000 0.294 94 H C 1.758 177.193 175.328 0.178 0.000 1.064 94 H CA 1.904 58.041 56.048 0.147 0.000 1.330 94 H CB -0.178 29.678 29.762 0.157 0.000 1.395 94 H HN 0.456 nan 8.280 nan 0.000 0.541 95 Y N 0.152 120.346 120.300 -0.176 0.000 2.207 95 Y HA -0.279 4.281 4.550 0.017 0.000 0.287 95 Y C 1.981 177.671 175.900 -0.349 0.000 1.156 95 Y CA 2.167 59.901 58.100 -0.610 0.000 1.182 95 Y CB -0.189 37.789 38.460 -0.802 0.000 0.979 95 Y HN 0.432 nan 8.280 nan 0.000 0.521 96 H N -0.766 118.342 119.070 0.063 0.000 2.465 96 H HA 0.190 4.756 4.556 0.017 0.000 0.289 96 H C 1.512 176.846 175.328 0.010 0.000 1.022 96 H CA 1.114 57.185 56.048 0.039 0.000 1.340 96 H CB 0.091 29.886 29.762 0.055 0.000 1.437 96 H HN 0.327 nan 8.280 nan 0.000 0.539 97 R N 1.240 121.797 120.500 0.095 0.000 2.427 97 R HA 0.028 4.378 4.340 0.017 0.000 0.262 97 R C 1.414 177.637 176.300 -0.127 0.000 0.943 97 R CA -0.179 55.911 56.100 -0.015 0.000 1.081 97 R CB -0.060 30.263 30.300 0.038 0.000 1.166 97 R HN 0.386 nan 8.270 nan 0.000 0.534 98 Y N 0.294 120.417 120.300 -0.295 0.000 2.256 98 Y HA -0.121 4.440 4.550 0.017 0.000 0.288 98 Y C 1.379 177.155 175.900 -0.206 0.000 1.155 98 Y CA 1.006 58.833 58.100 -0.455 0.000 1.203 98 Y CB -0.366 37.754 38.460 -0.567 0.000 0.980 98 Y HN -0.006 nan 8.280 nan 0.000 0.530 99 E N 0.352 120.026 120.200 -0.876 0.000 2.106 99 E HA -0.249 4.112 4.350 0.017 0.000 0.192 99 E C 2.236 178.670 176.600 -0.276 0.000 0.984 99 E CA 1.114 57.167 56.400 -0.578 0.000 0.806 99 E CB -0.199 29.134 29.700 -0.612 0.000 0.750 99 E HN 0.716 nan 8.360 nan 0.000 0.458 100 Q N 0.839 120.508 119.800 -0.217 0.000 2.084 100 Q HA -0.214 4.137 4.340 0.017 0.000 0.202 100 Q C 1.375 177.327 176.000 -0.081 0.000 0.978 100 Q CA 1.639 57.370 55.803 -0.119 0.000 0.844 100 Q CB 0.134 28.822 28.738 -0.083 0.000 0.898 100 Q HN 0.180 nan 8.270 nan 0.000 0.426 101 D N 0.362 120.734 120.400 -0.047 0.000 2.144 101 D HA -0.119 4.531 4.640 0.017 0.000 0.200 101 D C 2.026 178.277 176.300 -0.081 0.000 0.978 101 D CA 0.738 54.734 54.000 -0.008 0.000 0.833 101 D CB -0.143 40.752 40.800 0.158 0.000 0.961 101 D HN 0.305 nan 8.370 nan 0.000 0.470 102 L N 0.558 121.721 121.223 -0.099 0.000 2.042 102 L HA -0.210 4.140 4.340 0.017 0.000 0.210 102 L C 2.135 178.943 176.870 -0.104 0.000 1.076 102 L CA 1.290 56.054 54.840 -0.127 0.000 0.749 102 L CB -0.285 41.708 42.059 -0.109 0.000 0.893 102 L HN -0.035 nan 8.230 nan 0.000 0.432 103 D N -0.154 120.189 120.400 -0.094 0.000 2.178 103 D HA -0.151 4.500 4.640 0.017 0.000 0.202 103 D C 2.298 178.563 176.300 -0.059 0.000 0.974 103 D CA 0.824 54.780 54.000 -0.073 0.000 0.841 103 D CB 0.091 40.848 40.800 -0.072 0.000 0.953 103 D HN 0.175 nan 8.370 nan 0.000 0.478 104 L N -0.297 120.892 121.223 -0.057 0.000 2.046 104 L HA -0.157 4.193 4.340 0.017 0.000 0.208 104 L C 2.579 179.426 176.870 -0.037 0.000 1.077 104 L CA 0.902 55.719 54.840 -0.038 0.000 0.747 104 L CB -0.384 41.658 42.059 -0.029 0.000 0.896 104 L HN 0.183 nan 8.230 nan 0.000 0.432 105 M N -0.971 118.589 119.600 -0.067 0.000 2.108 105 M HA -0.253 4.237 4.480 0.017 0.000 0.261 105 M C 2.491 178.767 176.300 -0.040 0.000 1.066 105 M CA 1.698 56.962 55.300 -0.060 0.000 1.107 105 M CB -0.502 32.019 32.600 -0.131 0.000 1.356 105 M HN 0.162 nan 8.290 nan 0.000 0.406 106 R N 0.578 121.048 120.500 -0.049 0.000 2.081 106 R HA -0.182 4.168 4.340 0.017 0.000 0.235 106 R C 2.035 178.313 176.300 -0.037 0.000 1.131 106 R CA 1.765 57.841 56.100 -0.040 0.000 0.960 106 R CB -0.203 30.072 30.300 -0.042 0.000 0.856 106 R HN 0.492 nan 8.270 nan 0.000 0.436 107 Q N 0.144 119.923 119.800 -0.035 0.000 2.135 107 Q HA -0.155 4.195 4.340 0.017 0.000 0.204 107 Q C 2.076 178.055 176.000 -0.034 0.000 0.981 107 Q CA 1.511 57.295 55.803 -0.031 0.000 0.856 107 Q CB -0.036 28.688 28.738 -0.023 0.000 0.902 107 Q HN 0.417 nan 8.270 nan 0.000 0.425 108 L N -1.296 119.909 121.223 -0.029 0.000 2.418 108 L HA 0.097 4.447 4.340 0.017 0.000 0.218 108 L C 1.240 178.054 176.870 -0.093 0.000 1.125 108 L CA 0.476 55.291 54.840 -0.042 0.000 0.835 108 L CB -0.130 41.934 42.059 0.009 0.000 0.953 108 L HN 0.430 nan 8.230 nan 0.000 0.454 109 G N 0.769 109.527 108.800 -0.071 0.000 2.147 109 G HA2 -0.265 3.706 3.960 0.017 0.000 0.244 109 G HA3 -0.265 3.706 3.960 0.017 0.000 0.244 109 G C 0.267 175.125 174.900 -0.070 0.000 1.005 109 G CA -0.313 44.739 45.100 -0.080 0.000 0.713 109 G HN 0.209 nan 8.290 nan 0.000 0.515 110 L N -0.281 120.920 121.223 -0.036 0.000 2.559 110 L HA 0.078 4.428 4.340 0.017 0.000 0.282 110 L C 1.770 178.655 176.870 0.025 0.000 1.232 110 L CA 0.109 54.956 54.840 0.012 0.000 0.885 110 L CB 0.292 42.396 42.059 0.076 0.000 1.131 110 L HN 0.023 nan 8.230 nan 0.000 0.498 111 K N 0.826 121.251 120.400 0.042 0.000 2.314 111 K HA 0.102 4.433 4.320 0.017 0.000 0.198 111 K C 0.662 177.273 176.600 0.019 0.000 1.045 111 K CA 0.427 56.733 56.287 0.031 0.000 0.988 111 K CB 0.276 32.798 32.500 0.036 0.000 0.783 111 K HN 0.696 nan 8.250 nan 0.000 0.484 112 T N -0.777 113.796 114.554 0.032 0.000 2.840 112 T HA 0.414 4.775 4.350 0.017 0.000 0.317 112 T C -2.322 172.527 174.700 0.248 0.000 1.401 112 T CA -0.685 61.464 62.100 0.082 0.000 1.028 112 T CB 1.038 69.901 68.868 -0.008 0.000 1.317 112 T HN 0.072 nan 8.240 nan 0.000 0.495 113 Y N 2.761 123.185 120.300 0.207 0.000 2.386 113 Y HA 0.680 5.241 4.550 0.018 0.000 0.334 113 Y C -0.765 175.326 175.900 0.318 0.000 1.002 113 Y CA -1.077 57.188 58.100 0.274 0.000 1.068 113 Y CB 1.399 39.969 38.460 0.182 0.000 1.203 113 Y HN 0.770 nan 8.280 nan 0.000 0.443 114 R N 7.194 127.544 120.500 -0.251 0.000 2.229 114 R HA 0.548 4.898 4.340 0.017 0.000 0.332 114 R C -1.673 174.205 176.300 -0.703 0.000 0.989 114 R CA -0.401 55.392 56.100 -0.511 0.000 0.842 114 R CB 0.356 30.317 30.300 -0.565 0.000 1.119 114 R HN 0.590 nan 8.270 nan 0.000 0.456 115 F N 1.005 120.569 119.950 -0.645 0.000 2.631 115 F HA 0.683 5.221 4.527 0.018 0.000 0.328 115 F C -0.690 175.025 175.800 -0.142 0.000 1.067 115 F CA -1.195 56.569 58.000 -0.394 0.000 0.969 115 F CB 1.294 40.167 39.000 -0.213 0.000 1.332 115 F HN 0.403 nan 8.300 nan 0.000 0.490 116 S N 0.694 116.458 115.700 0.106 0.000 2.621 116 S HA 0.786 5.266 4.470 0.017 0.000 0.302 116 S C -0.926 173.840 174.600 0.276 0.000 1.093 116 S CA -0.757 57.485 58.200 0.070 0.000 1.017 116 S CB 1.417 64.681 63.200 0.108 0.000 1.077 116 S HN 0.675 nan 8.310 nan 0.000 0.517 117 I N 1.855 122.501 120.570 0.127 0.000 2.336 117 I HA 0.444 4.625 4.170 0.017 0.000 0.292 117 I C 0.479 176.745 176.117 0.248 0.000 0.991 117 I CA -0.788 60.481 61.300 -0.051 0.000 1.227 117 I CB 1.479 39.373 38.000 -0.176 0.000 1.366 117 I HN 0.884 nan 8.210 nan 0.000 0.466 118 A N 6.952 130.000 122.820 0.380 0.000 2.457 118 A HA -0.022 4.309 4.320 0.017 0.000 0.298 118 A C 0.795 178.654 177.584 0.458 0.000 1.288 118 A CA -0.307 51.996 52.037 0.444 0.000 0.956 118 A CB -0.325 18.952 19.000 0.462 0.000 1.135 118 A HN 0.968 nan 8.150 nan 0.000 0.535 119 W N 3.417 124.811 121.300 0.157 0.000 2.325 119 W HA -0.306 4.364 4.660 0.016 0.000 0.299 119 W C 1.827 178.377 176.519 0.051 0.000 1.215 119 W CA 2.041 59.307 57.345 -0.131 0.000 1.244 119 W CB -0.591 28.623 29.460 -0.409 0.000 1.140 119 W HN 0.722 nan 8.180 nan 0.000 0.523 120 A N 0.328 123.333 122.820 0.307 0.000 2.121 120 A HA -0.123 4.207 4.320 0.017 0.000 0.218 120 A C 2.083 179.825 177.584 0.263 0.000 1.154 120 A CA 1.248 53.424 52.037 0.231 0.000 0.679 120 A CB -0.614 18.489 19.000 0.171 0.000 0.795 120 A HN 0.366 nan 8.150 nan 0.000 0.458 121 R N -0.608 120.079 120.500 0.311 0.000 2.148 121 R HA -0.003 4.347 4.340 0.017 0.000 0.223 121 R C 1.424 177.925 176.300 0.336 0.000 1.088 121 R CA 1.088 57.364 56.100 0.294 0.000 0.985 121 R CB -0.138 30.390 30.300 0.380 0.000 0.880 121 R HN 0.455 nan 8.270 nan 0.000 0.451 122 I N 0.138 120.956 120.570 0.414 0.000 2.556 122 I HA -0.035 4.145 4.170 0.017 0.000 0.251 122 I C 0.475 176.821 176.117 0.383 0.000 1.105 122 I CA 1.063 62.616 61.300 0.422 0.000 1.436 122 I CB -0.385 37.928 38.000 0.521 0.000 1.139 122 I HN 0.072 nan 8.210 nan 0.000 0.438 123 Q N 1.082 121.160 119.800 0.464 0.000 2.607 123 Q HA 0.250 4.600 4.340 0.017 0.000 0.247 123 Q C -1.942 174.279 176.000 0.367 0.000 1.033 123 Q CA -1.543 54.502 55.803 0.402 0.000 0.769 123 Q CB 1.821 30.935 28.738 0.626 0.000 1.169 123 Q HN 0.071 nan 8.270 nan 0.000 0.508 124 P HA -0.172 nan 4.420 nan 0.000 0.220 124 P C -0.532 176.838 177.300 0.116 0.000 1.148 124 P CA 1.364 64.559 63.100 0.159 0.000 0.803 124 P CB 0.330 32.076 31.700 0.077 0.000 0.782 125 D N -4.124 116.143 120.400 -0.222 0.000 2.664 125 D HA 0.149 4.799 4.640 0.017 0.000 0.292 125 D C 0.584 176.168 176.300 -1.194 0.000 1.214 125 D CA -0.612 53.121 54.000 -0.444 0.000 0.932 125 D CB -0.175 40.509 40.800 -0.194 0.000 1.420 125 D HN -0.259 nan 8.370 nan 0.000 0.471 126 S N -0.863 114.390 115.700 -0.745 0.000 2.547 126 S HA -0.143 4.337 4.470 0.017 0.000 0.235 126 S C 1.612 175.856 174.600 -0.593 0.000 0.980 126 S CA 0.931 58.684 58.200 -0.746 0.000 0.941 126 S CB -0.972 62.120 63.200 -0.180 0.000 0.763 126 S HN 0.594 nan 8.310 nan 0.000 0.532 127 S N 2.050 117.475 115.700 -0.457 0.000 2.474 127 S HA -0.043 4.437 4.470 0.017 0.000 0.235 127 S C 1.149 175.570 174.600 -0.299 0.000 0.997 127 S CA 0.405 58.433 58.200 -0.286 0.000 0.949 127 S CB -0.636 62.453 63.200 -0.185 0.000 0.766 127 S HN 0.620 nan 8.310 nan 0.000 0.517 128 R N -0.425 119.776 120.500 -0.498 0.000 3.977 128 R HA -0.167 4.184 4.340 0.017 0.000 0.428 128 R C -0.488 175.759 176.300 -0.089 0.000 1.079 128 R CA 1.236 57.146 56.100 -0.317 0.000 1.269 128 R CB -2.543 27.666 30.300 -0.152 0.000 1.856 128 R HN 0.647 nan 8.270 nan 0.000 0.551 129 Q N 1.288 121.028 119.800 -0.099 0.000 2.364 129 Q HA 0.220 4.570 4.340 0.017 0.000 0.267 129 Q C 0.549 176.576 176.000 0.045 0.000 0.999 129 Q CA -0.010 55.783 55.803 -0.017 0.000 0.886 129 Q CB 0.560 29.279 28.738 -0.031 0.000 1.243 129 Q HN 0.050 nan 8.270 nan 0.000 0.415 130 I N 2.470 123.091 120.570 0.084 0.000 2.471 130 I HA 0.008 4.189 4.170 0.017 0.000 0.286 130 I C 0.353 176.543 176.117 0.121 0.000 1.079 130 I CA 0.048 61.429 61.300 0.135 0.000 1.398 130 I CB 0.180 38.265 38.000 0.141 0.000 1.403 130 I HN 0.617 nan 8.210 nan 0.000 0.530 131 N N 5.628 124.419 118.700 0.152 0.000 2.406 131 N HA 0.070 4.821 4.740 0.017 0.000 0.251 131 N C 1.007 176.612 175.510 0.157 0.000 1.069 131 N CA -0.348 52.784 53.050 0.136 0.000 0.947 131 N CB 0.842 39.413 38.487 0.140 0.000 1.111 131 N HN 0.338 nan 8.380 nan 0.000 0.497 132 Q N 2.417 122.292 119.800 0.125 0.000 2.172 132 Q HA -0.083 4.268 4.340 0.017 0.000 0.200 132 Q C 1.417 177.500 176.000 0.138 0.000 0.964 132 Q CA 1.163 57.042 55.803 0.126 0.000 0.855 132 Q CB -0.024 28.770 28.738 0.093 0.000 0.918 132 Q HN 0.582 nan 8.270 nan 0.000 0.444 133 R N 0.184 120.763 120.500 0.131 0.000 2.081 133 R HA -0.087 4.263 4.340 0.017 0.000 0.235 133 R C 2.355 178.780 176.300 0.208 0.000 1.131 133 R CA 1.462 57.649 56.100 0.146 0.000 0.960 133 R CB -0.903 29.474 30.300 0.128 0.000 0.856 133 R HN 0.399 nan 8.270 nan 0.000 0.436 134 G N 0.473 109.415 108.800 0.235 0.000 2.421 134 G HA2 -0.243 3.727 3.960 0.017 0.000 0.216 134 G HA3 -0.243 3.727 3.960 0.017 0.000 0.216 134 G C 1.259 176.415 174.900 0.426 0.000 1.171 134 G CA 0.508 45.808 45.100 0.333 0.000 0.775 134 G HN 0.207 nan 8.290 nan 0.000 0.543 135 L N 1.064 122.502 121.223 0.358 0.000 2.046 135 L HA -0.014 4.337 4.340 0.017 0.000 0.208 135 L C 2.204 179.233 176.870 0.265 0.000 1.077 135 L CA 2.443 57.498 54.840 0.360 0.000 0.747 135 L CB -0.722 41.493 42.059 0.261 0.000 0.896 135 L HN 0.283 nan 8.230 nan 0.000 0.432 136 D N -1.588 118.920 120.400 0.180 0.000 2.149 136 D HA -0.298 4.353 4.640 0.017 0.000 0.198 136 D C 2.054 178.352 176.300 -0.004 0.000 0.990 136 D CA 1.199 55.252 54.000 0.088 0.000 0.839 136 D CB -0.211 40.632 40.800 0.073 0.000 0.948 136 D HN 0.389 nan 8.370 nan 0.000 0.460 137 F N 0.016 119.870 119.950 -0.160 0.000 2.069 137 F HA -0.236 4.301 4.527 0.017 0.000 0.298 137 F C 1.593 177.084 175.800 -0.516 0.000 1.113 137 F CA 1.510 59.228 58.000 -0.470 0.000 1.214 137 F CB -0.735 37.932 39.000 -0.556 0.000 0.978 137 F HN 0.032 nan 8.300 nan 0.000 0.474 138 Y N 0.200 120.365 120.300 -0.226 0.000 2.293 138 Y HA -0.103 4.458 4.550 0.018 0.000 0.291 138 Y C 2.744 178.494 175.900 -0.250 0.000 1.137 138 Y CA 1.589 59.507 58.100 -0.305 0.000 1.202 138 Y CB -0.931 37.573 38.460 0.074 0.000 0.990 138 Y HN 0.052 nan 8.280 nan 0.000 0.537 139 R N 0.744 121.240 120.500 -0.008 0.000 2.083 139 R HA -0.180 4.170 4.340 0.017 0.000 0.237 139 R C 2.257 178.489 176.300 -0.112 0.000 1.137 139 R CA 1.706 57.800 56.100 -0.011 0.000 0.951 139 R CB -0.137 30.181 30.300 0.030 0.000 0.851 139 R HN 0.259 nan 8.270 nan 0.000 0.434 140 R N 0.138 120.498 120.500 -0.233 0.000 2.081 140 R HA -0.147 4.203 4.340 0.017 0.000 0.235 140 R C 2.394 178.509 176.300 -0.308 0.000 1.131 140 R CA 1.375 57.330 56.100 -0.242 0.000 0.960 140 R CB -0.487 29.639 30.300 -0.290 0.000 0.856 140 R HN 0.220 nan 8.270 nan 0.000 0.436 141 L N 0.698 121.537 121.223 -0.641 0.000 2.017 141 L HA -0.155 4.195 4.340 0.017 0.000 0.208 141 L C 2.099 178.798 176.870 -0.285 0.000 1.073 141 L CA 1.619 56.113 54.840 -0.576 0.000 0.745 141 L CB -0.352 41.140 42.059 -0.944 0.000 0.894 141 L HN -0.102 nan 8.230 nan 0.000 0.432 142 V N -0.242 119.542 119.914 -0.216 0.000 2.343 142 V HA -0.276 3.854 4.120 0.017 0.000 0.247 142 V C 2.516 178.640 176.094 0.050 0.000 1.051 142 V CA 1.997 64.266 62.300 -0.051 0.000 1.036 142 V CB -0.635 31.225 31.823 0.062 0.000 0.654 142 V HN 0.507 nan 8.190 nan 0.000 0.451 143 E N 0.225 120.451 120.200 0.043 0.000 2.085 143 E HA -0.189 4.171 4.350 0.017 0.000 0.194 143 E C 2.311 178.948 176.600 0.062 0.000 0.994 143 E CA 1.335 57.784 56.400 0.081 0.000 0.801 143 E CB -0.495 29.226 29.700 0.035 0.000 0.743 143 E HN 0.656 nan 8.360 nan 0.000 0.453 144 G N 0.968 109.775 108.800 0.012 0.000 2.402 144 G HA2 -0.224 3.746 3.960 0.017 0.000 0.216 144 G HA3 -0.224 3.746 3.960 0.017 0.000 0.216 144 G C 1.562 176.452 174.900 -0.017 0.000 1.162 144 G CA 0.419 45.522 45.100 0.004 0.000 0.777 144 G HN 0.078 nan 8.290 nan 0.000 0.539 145 L N -0.321 120.871 121.223 -0.051 0.000 2.012 145 L HA -0.130 4.221 4.340 0.017 0.000 0.210 145 L C 2.794 179.609 176.870 -0.091 0.000 1.073 145 L CA 1.246 56.032 54.840 -0.090 0.000 0.748 145 L CB -0.551 41.434 42.059 -0.123 0.000 0.891 145 L HN 0.216 nan 8.230 nan 0.000 0.431 146 H N -0.344 118.737 119.070 0.018 0.000 2.387 146 H HA -0.158 4.408 4.556 0.017 0.000 0.299 146 H C 2.181 177.515 175.328 0.010 0.000 1.090 146 H CA 1.286 57.346 56.048 0.019 0.000 1.332 146 H CB 0.051 29.825 29.762 0.020 0.000 1.386 146 H HN 0.086 nan 8.280 nan 0.000 0.516 147 K N 1.523 121.992 120.400 0.114 0.000 2.152 147 K HA -0.106 4.225 4.320 0.017 0.000 0.206 147 K C 1.540 178.159 176.600 0.031 0.000 1.048 147 K CA 1.118 57.439 56.287 0.057 0.000 0.933 147 K CB 0.051 32.568 32.500 0.030 0.000 0.721 147 K HN 0.185 nan 8.250 nan 0.000 0.447 148 R N 0.343 120.854 120.500 0.018 0.000 2.468 148 R HA 0.101 4.452 4.340 0.017 0.000 0.280 148 R C -0.589 175.716 176.300 0.009 0.000 0.963 148 R CA 0.312 56.412 56.100 0.001 0.000 1.083 148 R CB 0.357 30.644 30.300 -0.022 0.000 1.200 148 R HN 0.137 nan 8.270 nan 0.000 0.541 149 D N 0.962 121.381 120.400 0.032 0.000 2.772 149 D HA -0.190 4.461 4.640 0.017 0.000 0.233 149 D C -0.611 175.701 176.300 0.020 0.000 1.143 149 D CA 1.157 55.182 54.000 0.043 0.000 0.700 149 D CB -1.118 39.705 40.800 0.037 0.000 1.076 149 D HN 0.355 nan 8.370 nan 0.000 0.430 150 I N 0.711 121.275 120.570 -0.010 0.000 2.339 150 I HA 0.210 4.390 4.170 0.017 0.000 0.290 150 I C 0.874 176.951 176.117 -0.066 0.000 0.994 150 I CA -0.758 60.535 61.300 -0.011 0.000 1.191 150 I CB 1.449 39.453 38.000 0.007 0.000 1.343 150 I HN -0.181 nan 8.210 nan 0.000 0.458 151 L N 8.368 129.578 121.223 -0.021 0.000 2.361 151 L HA 0.286 4.636 4.340 0.017 0.000 0.278 151 L C -2.214 174.644 176.870 -0.020 0.000 1.113 151 L CA -1.622 53.190 54.840 -0.047 0.000 0.849 151 L CB 0.350 42.410 42.059 0.001 0.000 1.155 151 L HN 0.212 nan 8.230 nan 0.000 0.452 152 P HA 0.113 nan 4.420 nan 0.000 0.271 152 P C -0.678 176.550 177.300 -0.119 0.000 1.220 152 P CA -0.057 63.062 63.100 0.032 0.000 0.768 152 P CB 0.756 32.484 31.700 0.047 0.000 0.848 153 M N 3.196 122.678 119.600 -0.197 0.000 2.181 153 M HA 0.664 5.154 4.480 0.017 0.000 0.323 153 M C -1.342 174.465 176.300 -0.822 0.000 1.004 153 M CA -0.696 54.329 55.300 -0.458 0.000 0.941 153 M CB 1.470 33.796 32.600 -0.456 0.000 1.579 153 M HN 0.317 nan 8.290 nan 0.000 0.427 154 A N 3.628 125.869 122.820 -0.964 0.000 2.303 154 A HA 0.674 5.005 4.320 0.017 0.000 0.320 154 A C -0.492 176.734 177.584 -0.596 0.000 1.192 154 A CA -0.543 50.764 52.037 -1.218 0.000 0.821 154 A CB 0.798 19.043 19.000 -1.258 0.000 1.188 154 A HN 0.773 nan 8.150 nan 0.000 0.492 155 T N 3.943 118.217 114.554 -0.467 0.000 2.743 155 T HA 0.305 4.665 4.350 0.017 0.000 0.293 155 T C 1.381 176.075 174.700 -0.010 0.000 0.945 155 T CA -0.131 61.879 62.100 -0.150 0.000 1.030 155 T CB 0.623 69.451 68.868 -0.067 0.000 0.912 155 T HN 0.490 nan 8.240 nan 0.000 0.483 156 L N 2.260 123.550 121.223 0.112 0.000 2.109 156 L HA 0.112 4.462 4.340 0.017 0.000 0.207 156 L C 0.350 177.520 176.870 0.500 0.000 1.086 156 L CA 1.015 55.987 54.840 0.219 0.000 0.760 156 L CB 0.039 42.140 42.059 0.069 0.000 0.910 156 L HN 0.615 nan 8.230 nan 0.000 0.437 157 Y N -0.915 119.532 120.300 0.245 0.000 2.349 157 Y HA 0.281 4.841 4.550 0.017 0.000 0.324 157 Y C -0.416 175.589 175.900 0.175 0.000 1.005 157 Y CA -0.952 57.300 58.100 0.253 0.000 1.240 157 Y CB 0.589 39.035 38.460 -0.024 0.000 1.117 157 Y HN 0.002 nan 8.280 nan 0.000 0.463 158 H N 6.252 125.153 119.070 -0.283 0.000 2.500 158 H HA 0.205 4.772 4.556 0.018 0.000 0.243 158 H C -0.749 174.294 175.328 -0.475 0.000 1.318 158 H CA -0.129 55.652 56.048 -0.445 0.000 1.077 158 H CB 0.039 29.624 29.762 -0.295 0.000 1.748 158 H HN 0.851 nan 8.280 nan 0.000 0.556 159 W N -0.037 120.759 121.300 -0.839 0.000 1.273 159 W HA -0.219 4.451 4.660 0.016 0.000 0.240 159 W C -0.248 176.229 176.519 -0.071 0.000 0.987 159 W CA 0.730 57.775 57.345 -0.500 0.000 0.393 159 W CB -2.107 27.144 29.460 -0.348 0.000 1.994 159 W HN 0.582 nan 8.180 nan 0.000 1.170 160 D N 1.067 121.545 120.400 0.129 0.000 3.110 160 D HA 0.390 5.040 4.640 0.017 0.000 0.254 160 D C 0.321 176.801 176.300 0.301 0.000 1.283 160 D CA -0.398 53.786 54.000 0.308 0.000 0.944 160 D CB -0.483 40.509 40.800 0.320 0.000 1.066 160 D HN 0.078 nan 8.370 nan 0.000 0.496 161 L N 1.164 122.616 121.223 0.381 0.000 2.540 161 L HA 0.176 4.526 4.340 0.017 0.000 0.276 161 L C -2.315 174.456 176.870 -0.165 0.000 1.212 161 L CA -0.963 53.996 54.840 0.200 0.000 0.893 161 L CB 0.165 42.312 42.059 0.147 0.000 1.138 161 L HN 0.009 nan 8.230 nan 0.000 0.491 162 P HA 0.015 nan 4.420 nan 0.000 0.268 162 P C -0.255 176.747 177.300 -0.497 0.000 1.204 162 P CA -0.094 62.697 63.100 -0.515 0.000 0.768 162 P CB 0.674 31.826 31.700 -0.913 0.000 0.842 163 Q N 4.438 124.117 119.800 -0.201 0.000 2.197 163 Q HA -0.177 4.173 4.340 0.017 0.000 0.207 163 Q C 1.628 177.541 176.000 -0.144 0.000 0.984 163 Q CA 1.972 57.692 55.803 -0.137 0.000 0.869 163 Q CB -0.737 27.994 28.738 -0.011 0.000 0.906 163 Q HN 0.687 nan 8.270 nan 0.000 0.426 164 W N -0.991 120.213 121.300 -0.160 0.000 2.342 164 W HA -0.113 4.558 4.660 0.018 0.000 0.297 164 W C 1.235 177.633 176.519 -0.202 0.000 1.213 164 W CA 1.108 58.361 57.345 -0.153 0.000 1.251 164 W CB -0.848 28.535 29.460 -0.127 0.000 1.136 164 W HN 0.016 nan 8.180 nan 0.000 0.526 165 V N 1.701 120.952 119.914 -1.104 0.000 2.379 165 V HA -0.283 3.847 4.120 0.017 0.000 0.245 165 V C 2.556 178.307 176.094 -0.571 0.000 1.044 165 V CA 2.512 64.174 62.300 -1.064 0.000 1.036 165 V CB -1.091 29.822 31.823 -1.516 0.000 0.664 165 V HN 0.073 nan 8.190 nan 0.000 0.453 166 E N 0.843 120.761 120.200 -0.471 0.000 2.110 166 E HA -0.235 4.126 4.350 0.017 0.000 0.193 166 E C 1.753 178.250 176.600 -0.171 0.000 0.988 166 E CA 1.527 57.754 56.400 -0.287 0.000 0.804 166 E CB -0.332 29.234 29.700 -0.223 0.000 0.745 166 E HN 0.571 nan 8.360 nan 0.000 0.458 167 D N 0.344 120.670 120.400 -0.123 0.000 2.263 167 D HA -0.126 4.524 4.640 0.017 0.000 0.208 167 D C 0.684 176.964 176.300 -0.032 0.000 0.971 167 D CA 0.860 54.834 54.000 -0.044 0.000 0.867 167 D CB -0.058 40.752 40.800 0.017 0.000 0.929 167 D HN 0.433 nan 8.370 nan 0.000 0.492 168 E N -0.737 119.427 120.200 -0.060 0.000 2.419 168 E HA 0.315 4.675 4.350 0.017 0.000 0.190 168 E C 1.016 177.565 176.600 -0.085 0.000 1.040 168 E CA 0.064 56.440 56.400 -0.040 0.000 0.900 168 E CB 0.640 30.349 29.700 0.014 0.000 1.054 168 E HN 0.250 nan 8.360 nan 0.000 0.462 169 G N 0.404 109.143 108.800 -0.102 0.000 2.253 169 G HA2 -0.241 3.729 3.960 0.017 0.000 0.209 169 G HA3 -0.241 3.729 3.960 0.017 0.000 0.209 169 G C 0.804 175.630 174.900 -0.124 0.000 0.997 169 G CA -0.296 44.752 45.100 -0.086 0.000 0.640 169 G HN 0.702 nan 8.290 nan 0.000 0.496 170 G N -0.335 108.310 108.800 -0.259 0.000 2.574 170 G HA2 -0.297 3.674 3.960 0.017 0.000 0.282 170 G HA3 -0.297 3.674 3.960 0.017 0.000 0.282 170 G C 0.816 175.490 174.900 -0.376 0.000 1.257 170 G CA 0.975 45.825 45.100 -0.416 0.000 0.956 170 G HN 1.086 nan 8.290 nan 0.000 0.560 171 W N 0.520 121.817 121.300 -0.005 0.000 2.699 171 W HA 0.297 4.968 4.660 0.019 0.000 0.249 171 W C 2.544 179.024 176.519 -0.066 0.000 1.280 171 W CA 0.245 57.548 57.345 -0.071 0.000 1.345 171 W CB -0.246 29.132 29.460 -0.137 0.000 1.128 171 W HN 0.325 nan 8.180 nan 0.000 0.642 172 L N -0.141 121.130 121.223 0.080 0.000 2.201 172 L HA -0.080 4.270 4.340 0.017 0.000 0.212 172 L C 1.605 178.545 176.870 0.117 0.000 1.105 172 L CA 0.626 55.490 54.840 0.040 0.000 0.775 172 L CB -0.648 41.420 42.059 0.015 0.000 0.913 172 L HN -0.220 nan 8.230 nan 0.000 0.440 173 S N -0.419 115.278 115.700 -0.004 0.000 2.475 173 S HA 0.156 4.637 4.470 0.017 0.000 0.281 173 S C 1.171 175.542 174.600 -0.383 0.000 1.198 173 S CA -0.673 57.457 58.200 -0.117 0.000 1.063 173 S CB 1.312 64.454 63.200 -0.096 0.000 0.972 173 S HN 0.179 nan 8.310 nan 0.000 0.486 174 R N 2.889 123.028 120.500 -0.601 0.000 2.139 174 R HA -0.104 4.246 4.340 0.017 0.000 0.243 174 R C 1.274 177.429 176.300 -0.242 0.000 1.145 174 R CA 1.610 57.299 56.100 -0.686 0.000 0.976 174 R CB -0.112 30.032 30.300 -0.259 0.000 0.866 174 R HN 0.695 nan 8.270 nan 0.000 0.449 175 E N -0.014 120.108 120.200 -0.131 0.000 2.268 175 E HA -0.091 4.269 4.350 0.017 0.000 0.195 175 E C 1.778 178.372 176.600 -0.011 0.000 0.995 175 E CA 0.800 57.179 56.400 -0.035 0.000 0.836 175 E CB 0.068 29.764 29.700 -0.008 0.000 0.763 175 E HN 0.296 nan 8.360 nan 0.000 0.491 176 S N 0.682 116.333 115.700 -0.081 0.000 2.442 176 S HA -0.111 4.370 4.470 0.017 0.000 0.236 176 S C 1.990 176.673 174.600 0.138 0.000 1.007 176 S CA 0.797 58.935 58.200 -0.103 0.000 0.965 176 S CB -0.004 62.952 63.200 -0.406 0.000 0.773 176 S HN 0.381 nan 8.310 nan 0.000 0.504 177 A N 1.256 124.189 122.820 0.188 0.000 1.930 177 A HA -0.054 4.276 4.320 0.017 0.000 0.217 177 A C 2.317 180.059 177.584 0.264 0.000 1.175 177 A CA 1.744 53.958 52.037 0.294 0.000 0.627 177 A CB -0.733 18.375 19.000 0.180 0.000 0.815 177 A HN 0.448 nan 8.150 nan 0.000 0.443 178 S N -0.493 115.310 115.700 0.171 0.000 2.368 178 S HA -0.095 4.385 4.470 0.017 0.000 0.224 178 S C 2.145 176.869 174.600 0.206 0.000 1.029 178 S CA 0.886 59.176 58.200 0.151 0.000 0.988 178 S CB -0.263 62.998 63.200 0.102 0.000 0.838 178 S HN 0.494 nan 8.310 nan 0.000 0.462 179 R N 0.756 121.412 120.500 0.260 0.000 2.091 179 R HA -0.003 4.347 4.340 0.017 0.000 0.238 179 R C 1.894 178.485 176.300 0.485 0.000 1.136 179 R CA 1.058 57.398 56.100 0.400 0.000 0.959 179 R CB -1.237 29.287 30.300 0.373 0.000 0.856 179 R HN 0.472 nan 8.270 nan 0.000 0.437 180 F N 1.496 121.631 119.950 0.308 0.000 2.171 180 F HA -0.118 4.419 4.527 0.017 0.000 0.300 180 F C 2.226 178.045 175.800 0.032 0.000 1.090 180 F CA 1.244 59.302 58.000 0.097 0.000 1.293 180 F CB -0.349 38.812 39.000 0.269 0.000 1.013 180 F HN 0.048 nan 8.300 nan 0.000 0.486 181 A N -0.155 122.699 122.820 0.056 0.000 1.969 181 A HA -0.154 4.176 4.320 0.017 0.000 0.218 181 A C 2.073 179.617 177.584 -0.067 0.000 1.169 181 A CA 1.661 53.651 52.037 -0.077 0.000 0.635 181 A CB -0.738 18.276 19.000 0.023 0.000 0.810 181 A HN 0.531 nan 8.150 nan 0.000 0.445 182 E N -1.492 118.736 120.200 0.046 0.000 2.106 182 E HA -0.191 4.169 4.350 0.017 0.000 0.192 182 E C 1.841 178.493 176.600 0.086 0.000 0.984 182 E CA 1.363 57.810 56.400 0.078 0.000 0.806 182 E CB -0.341 29.447 29.700 0.146 0.000 0.750 182 E HN 0.792 nan 8.360 nan 0.000 0.458 183 Y N 1.937 122.162 120.300 -0.124 0.000 2.145 183 Y HA -0.233 4.327 4.550 0.017 0.000 0.286 183 Y C 2.259 177.940 175.900 -0.364 0.000 1.145 183 Y CA 1.879 59.805 58.100 -0.289 0.000 1.148 183 Y CB -0.764 37.196 38.460 -0.834 0.000 0.981 183 Y HN -0.116 nan 8.280 nan 0.000 0.507 184 T N 0.522 114.615 114.554 -0.769 0.000 2.684 184 T HA -0.258 4.102 4.350 0.017 0.000 0.267 184 T C 1.834 176.246 174.700 -0.480 0.000 1.036 184 T CA 1.783 63.400 62.100 -0.806 0.000 1.148 184 T CB -0.717 67.697 68.868 -0.757 0.000 0.863 184 T HN 0.587 nan 8.240 nan 0.000 0.436 185 H N 1.459 120.323 119.070 -0.343 0.000 2.319 185 H HA -0.082 4.484 4.556 0.017 0.000 0.297 185 H C 2.406 177.620 175.328 -0.191 0.000 1.097 185 H CA 1.915 57.824 56.048 -0.233 0.000 1.285 185 H CB -0.469 29.210 29.762 -0.138 0.000 1.368 185 H HN 0.355 nan 8.280 nan 0.000 0.495 186 A N 1.669 124.511 122.820 0.038 0.000 1.883 186 A HA -0.135 4.195 4.320 0.017 0.000 0.217 186 A C 2.737 180.291 177.584 -0.050 0.000 1.186 186 A CA 1.426 53.497 52.037 0.057 0.000 0.624 186 A CB -0.729 18.349 19.000 0.131 0.000 0.822 186 A HN 0.399 nan 8.150 nan 0.000 0.444 187 L N -0.317 120.812 121.223 -0.156 0.000 2.056 187 L HA -0.098 4.252 4.340 0.017 0.000 0.207 187 L C 2.614 179.416 176.870 -0.113 0.000 1.078 187 L CA 1.453 56.243 54.840 -0.083 0.000 0.749 187 L CB -1.038 40.926 42.059 -0.159 0.000 0.901 187 L HN 0.277 nan 8.230 nan 0.000 0.433 188 V N -0.078 119.569 119.914 -0.445 0.000 2.453 188 V HA -0.166 3.964 4.120 0.017 0.000 0.247 188 V C 2.786 178.701 176.094 -0.299 0.000 1.048 188 V CA 1.276 63.250 62.300 -0.543 0.000 1.049 188 V CB -0.809 30.561 31.823 -0.754 0.000 0.672 188 V HN 0.432 nan 8.190 nan 0.000 0.457 189 A N 0.183 122.803 122.820 -0.333 0.000 1.902 189 A HA -0.110 4.220 4.320 0.017 0.000 0.217 189 A C 2.399 179.942 177.584 -0.069 0.000 1.181 189 A CA 2.104 54.002 52.037 -0.231 0.000 0.623 189 A CB -0.662 18.191 19.000 -0.244 0.000 0.818 189 A HN 0.552 nan 8.150 nan 0.000 0.443 190 A N -1.221 121.595 122.820 -0.006 0.000 1.897 190 A HA 0.252 4.582 4.320 0.017 0.000 0.215 190 A C 1.727 179.378 177.584 0.112 0.000 1.181 190 A CA 1.431 53.510 52.037 0.068 0.000 0.620 190 A CB -0.207 18.859 19.000 0.110 0.000 0.821 190 A HN 0.466 nan 8.150 nan 0.000 0.443 191 L N -1.972 119.361 121.223 0.184 0.000 3.259 191 L HA 0.227 4.577 4.340 0.017 0.000 0.292 191 L C 2.072 179.180 176.870 0.397 0.000 1.219 191 L CA 0.220 55.225 54.840 0.275 0.000 1.035 191 L CB 0.403 42.656 42.059 0.324 0.000 1.424 191 L HN 0.395 nan 8.230 nan 0.000 0.603 192 G N 1.105 110.095 108.800 0.317 0.000 2.446 192 G HA2 -0.291 3.680 3.960 0.017 0.000 0.217 192 G HA3 -0.291 3.680 3.960 0.017 0.000 0.217 192 G C 1.147 176.237 174.900 0.316 0.000 1.168 192 G CA 1.299 46.615 45.100 0.361 0.000 0.771 192 G HN 0.558 nan 8.290 nan 0.000 0.551 193 D N -0.153 120.341 120.400 0.157 0.000 2.350 193 D HA -0.067 4.584 4.640 0.017 0.000 0.216 193 D C 1.762 178.131 176.300 0.115 0.000 0.968 193 D CA 0.656 54.718 54.000 0.105 0.000 0.894 193 D CB -0.149 40.675 40.800 0.039 0.000 0.909 193 D HN 0.310 nan 8.370 nan 0.000 0.520 194 Q N -0.139 119.763 119.800 0.170 0.000 2.317 194 Q HA 0.320 4.670 4.340 0.017 0.000 0.220 194 Q C 0.513 176.701 176.000 0.314 0.000 0.873 194 Q CA 0.022 55.941 55.803 0.194 0.000 0.936 194 Q CB 1.679 30.520 28.738 0.172 0.000 1.105 194 Q HN 0.392 nan 8.270 nan 0.000 0.520 195 I N 3.516 124.212 120.570 0.210 0.000 2.437 195 I HA 0.157 4.337 4.170 0.017 0.000 0.279 195 I C -1.743 174.397 176.117 0.038 0.000 1.028 195 I CA -1.800 59.476 61.300 -0.040 0.000 1.142 195 I CB 2.300 39.947 38.000 -0.588 0.000 1.266 195 I HN -0.193 nan 8.210 nan 0.000 0.461 196 P HA 0.041 nan 4.420 nan 0.000 0.231 196 P C 0.038 177.399 177.300 0.102 0.000 1.168 196 P CA 0.845 64.022 63.100 0.127 0.000 0.779 196 P CB 0.645 32.405 31.700 0.099 0.000 0.844 197 L N -0.734 120.435 121.223 -0.090 0.000 2.404 197 L HA 0.437 4.788 4.340 0.017 0.000 0.272 197 L C -1.063 175.693 176.870 -0.190 0.000 0.980 197 L CA -0.753 54.032 54.840 -0.092 0.000 0.836 197 L CB 1.620 43.442 42.059 -0.396 0.000 1.238 197 L HN -0.164 nan 8.230 nan 0.000 0.408 198 W N 3.037 124.342 121.300 0.008 0.000 2.666 198 W HA 0.699 5.369 4.660 0.017 0.000 0.334 198 W C -0.677 175.775 176.519 -0.113 0.000 1.051 198 W CA -0.660 56.611 57.345 -0.123 0.000 1.224 198 W CB 1.988 31.306 29.460 -0.236 0.000 1.405 198 W HN -0.006 nan 8.180 nan 0.000 0.513 199 V N 2.618 122.584 119.914 0.087 0.000 2.495 199 V HA 0.238 4.368 4.120 0.017 0.000 0.298 199 V C 0.855 176.979 176.094 0.049 0.000 1.031 199 V CA -0.413 61.890 62.300 0.005 0.000 0.871 199 V CB 1.473 33.278 31.823 -0.029 0.000 0.988 199 V HN 0.822 nan 8.190 nan 0.000 0.432 200 T N 1.895 116.493 114.554 0.072 0.000 2.623 200 T HA -0.023 4.337 4.350 0.017 0.000 0.254 200 T C 0.606 175.379 174.700 0.123 0.000 1.075 200 T CA 0.908 63.134 62.100 0.210 0.000 1.177 200 T CB -0.193 68.913 68.868 0.396 0.000 0.869 200 T HN 0.624 nan 8.240 nan 0.000 0.403 201 H N 1.005 120.114 119.070 0.065 0.000 2.499 201 H HA 0.649 5.216 4.556 0.019 0.000 0.340 201 H C -0.713 174.553 175.328 -0.103 0.000 1.148 201 H CA -0.708 55.329 56.048 -0.019 0.000 1.215 201 H CB 1.176 30.806 29.762 -0.220 0.000 1.529 201 H HN 0.387 nan 8.280 nan 0.000 0.510 202 N N 1.473 120.172 118.700 -0.002 0.000 2.425 202 N HA 0.100 4.851 4.740 0.017 0.000 0.268 202 N C -1.059 174.419 175.510 -0.054 0.000 0.991 202 N CA -0.392 52.531 53.050 -0.212 0.000 0.931 202 N CB 0.528 38.578 38.487 -0.727 0.000 1.130 202 N HN 0.663 nan 8.380 nan 0.000 0.493 203 E N 1.932 122.034 120.200 -0.164 0.000 2.222 203 E HA -0.174 4.186 4.350 0.017 0.000 0.189 203 E C -1.723 174.722 176.600 -0.259 0.000 1.415 203 E CA 0.066 56.359 56.400 -0.178 0.000 0.689 203 E CB -0.551 29.169 29.700 0.034 0.000 1.107 203 E HN 0.674 nan 8.360 nan 0.000 0.350 204 P HA -0.232 nan 4.420 nan 0.000 0.219 204 P C 1.347 178.273 177.300 -0.623 0.000 1.146 204 P CA 1.164 63.803 63.100 -0.768 0.000 0.808 204 P CB 0.078 30.969 31.700 -1.350 0.000 0.779 205 M N 0.031 119.269 119.600 -0.604 0.000 2.159 205 M HA -0.098 4.392 4.480 0.017 0.000 0.263 205 M C 1.879 178.106 176.300 -0.120 0.000 1.063 205 M CA 1.663 56.886 55.300 -0.128 0.000 1.110 205 M CB -1.198 31.314 32.600 -0.146 0.000 1.374 205 M HN -0.290 nan 8.290 nan 0.000 0.411 206 V N -0.688 119.091 119.914 -0.225 0.000 2.358 206 V HA -0.239 3.892 4.120 0.017 0.000 0.246 206 V C 2.189 178.071 176.094 -0.354 0.000 1.047 206 V CA 2.161 64.299 62.300 -0.270 0.000 1.035 206 V CB -1.342 30.307 31.823 -0.289 0.000 0.658 206 V HN 0.514 nan 8.190 nan 0.000 0.452 207 T N 0.308 114.607 114.554 -0.425 0.000 2.665 207 T HA -0.207 4.154 4.350 0.017 0.000 0.268 207 T C 1.950 176.630 174.700 -0.034 0.000 1.035 207 T CA 1.870 63.787 62.100 -0.304 0.000 1.151 207 T CB -0.307 68.404 68.868 -0.262 0.000 0.862 207 T HN 0.273 nan 8.240 nan 0.000 0.438 208 V N 0.134 120.037 119.914 -0.019 0.000 2.237 208 V HA -0.159 3.971 4.120 0.017 0.000 0.245 208 V C 2.065 178.263 176.094 0.175 0.000 1.046 208 V CA 1.580 63.932 62.300 0.087 0.000 1.007 208 V CB -0.585 31.298 31.823 0.100 0.000 0.638 208 V HN 0.644 nan 8.190 nan 0.000 0.445 209 W N 0.296 121.562 121.300 -0.058 0.000 2.408 209 W HA -0.098 4.571 4.660 0.015 0.000 0.311 209 W C 2.497 178.945 176.519 -0.117 0.000 1.190 209 W CA 1.819 59.125 57.345 -0.065 0.000 1.321 209 W CB -0.153 29.215 29.460 -0.153 0.000 1.143 209 W HN 0.292 nan 8.180 nan 0.000 0.501 210 A N 0.182 122.943 122.820 -0.098 0.000 1.968 210 A HA 0.023 4.353 4.320 0.017 0.000 0.217 210 A C 2.162 179.575 177.584 -0.285 0.000 1.169 210 A CA 1.807 53.624 52.037 -0.366 0.000 0.638 210 A CB -1.311 17.117 19.000 -0.953 0.000 0.812 210 A HN 0.317 nan 8.150 nan 0.000 0.446 211 G N -2.856 105.817 108.800 -0.212 0.000 2.539 211 G HA2 0.137 4.107 3.960 0.017 0.000 0.215 211 G HA3 0.137 4.107 3.960 0.017 0.000 0.215 211 G C 1.170 175.786 174.900 -0.473 0.000 1.141 211 G CA 0.937 45.850 45.100 -0.313 0.000 0.806 211 G HN 0.535 nan 8.290 nan 0.000 0.533 212 Y N -2.647 117.564 120.300 -0.149 0.000 2.572 212 Y HA 0.290 4.852 4.550 0.019 0.000 0.274 212 Y C 2.254 178.046 175.900 -0.180 0.000 1.135 212 Y CA -0.166 57.850 58.100 -0.140 0.000 1.230 212 Y CB 0.175 38.564 38.460 -0.118 0.000 1.293 212 Y HN 0.173 nan 8.280 nan 0.000 0.501 213 H N -0.329 118.606 119.070 -0.224 0.000 2.329 213 H HA 0.040 4.606 4.556 0.016 0.000 0.306 213 H C 1.438 176.510 175.328 -0.425 0.000 1.062 213 H CA 1.599 57.370 56.048 -0.462 0.000 1.364 213 H CB 0.474 29.604 29.762 -1.053 0.000 1.409 213 H HN 0.128 nan 8.280 nan 0.000 0.519 214 M N -0.923 118.538 119.600 -0.232 0.000 2.421 214 M HA 0.208 4.698 4.480 0.017 0.000 0.258 214 M C 1.456 177.690 176.300 -0.110 0.000 1.122 214 M CA 0.809 56.014 55.300 -0.157 0.000 1.078 214 M CB -0.294 32.218 32.600 -0.147 0.000 1.380 214 M HN 0.435 nan 8.290 nan 0.000 0.499 215 G N 1.440 110.161 108.800 -0.131 0.000 2.187 215 G HA2 -0.263 3.707 3.960 0.017 0.000 0.261 215 G HA3 -0.263 3.707 3.960 0.017 0.000 0.261 215 G C 0.930 175.863 174.900 0.054 0.000 1.000 215 G CA 0.637 45.695 45.100 -0.070 0.000 0.718 215 G HN 0.476 nan 8.290 nan 0.000 0.519 216 L N -1.685 119.538 121.223 0.001 0.000 2.270 216 L HA 0.338 4.688 4.340 0.017 0.000 0.210 216 L C 1.093 178.200 176.870 0.396 0.000 1.104 216 L CA 0.503 55.427 54.840 0.141 0.000 0.804 216 L CB -0.171 41.860 42.059 -0.046 0.000 0.937 216 L HN 0.158 nan 8.230 nan 0.000 0.450 217 F N -0.134 119.688 119.950 -0.214 0.000 2.575 217 F HA 0.588 5.125 4.527 0.017 0.000 0.330 217 F C 0.679 175.589 175.800 -1.483 0.000 1.056 217 F CA -2.238 55.352 58.000 -0.683 0.000 0.964 217 F CB 0.843 39.655 39.000 -0.312 0.000 1.258 217 F HN -0.263 nan 8.300 nan 0.000 0.484 218 A N 2.915 124.393 122.820 -2.236 0.000 2.531 218 A HA 0.288 4.618 4.320 0.017 0.000 0.236 218 A C -1.729 175.388 177.584 -0.778 0.000 1.062 218 A CA -0.615 50.387 52.037 -1.724 0.000 0.760 218 A CB -0.588 17.283 19.000 -1.882 0.000 0.995 218 A HN 0.519 nan 8.150 nan 0.000 0.501 219 P HA 0.143 nan 4.420 nan 0.000 0.257 219 P C 0.723 177.837 177.300 -0.310 0.000 1.281 219 P CA 0.933 63.762 63.100 -0.452 0.000 0.826 219 P CB 0.151 31.639 31.700 -0.355 0.000 1.237 220 G N -0.269 108.314 108.800 -0.361 0.000 2.149 220 G HA2 -0.220 3.750 3.960 0.017 0.000 0.235 220 G HA3 -0.220 3.750 3.960 0.017 0.000 0.235 220 G C -0.328 174.489 174.900 -0.138 0.000 1.018 220 G CA -0.474 44.590 45.100 -0.061 0.000 0.728 220 G HN 0.227 nan 8.290 nan 0.000 0.508 221 L N -0.242 120.803 121.223 -0.296 0.000 2.395 221 L HA 0.572 4.922 4.340 0.017 0.000 0.269 221 L C 0.958 177.730 176.870 -0.163 0.000 1.133 221 L CA 0.360 55.070 54.840 -0.217 0.000 0.812 221 L CB 1.075 42.990 42.059 -0.240 0.000 1.125 221 L HN 0.185 nan 8.230 nan 0.000 0.452 222 K N 1.771 122.096 120.400 -0.124 0.000 2.954 222 K HA 0.284 4.614 4.320 0.017 0.000 0.171 222 K C -1.173 175.328 176.600 -0.165 0.000 1.079 222 K CA -0.314 55.884 56.287 -0.148 0.000 0.908 222 K CB 0.677 33.106 32.500 -0.118 0.000 1.142 222 K HN 0.331 nan 8.250 nan 0.000 0.613 223 D N 1.188 121.486 120.400 -0.169 0.000 2.330 223 D HA 0.203 4.854 4.640 0.017 0.000 0.249 223 D C -2.138 174.036 176.300 -0.210 0.000 1.306 223 D CA -2.224 51.679 54.000 -0.163 0.000 0.956 223 D CB 1.796 42.550 40.800 -0.076 0.000 1.261 223 D HN -0.060 nan 8.370 nan 0.000 0.544 224 P HA -0.168 nan 4.420 nan 0.000 0.218 224 P C 1.361 178.652 177.300 -0.016 0.000 1.146 224 P CA 1.581 64.425 63.100 -0.427 0.000 0.820 224 P CB 0.120 31.449 31.700 -0.618 0.000 0.778 225 T N -3.945 110.589 114.554 -0.033 0.000 3.051 225 T HA -0.044 4.317 4.350 0.017 0.000 0.269 225 T C 1.533 176.229 174.700 -0.007 0.000 1.127 225 T CA 0.755 62.881 62.100 0.045 0.000 1.107 225 T CB -1.020 67.856 68.868 0.013 0.000 0.898 225 T HN 0.086 nan 8.240 nan 0.000 0.517 226 L N 0.320 121.494 121.223 -0.082 0.000 2.509 226 L HA 0.328 4.678 4.340 0.017 0.000 0.222 226 L C 2.940 179.571 176.870 -0.399 0.000 1.123 226 L CA 0.415 55.132 54.840 -0.205 0.000 0.856 226 L CB -0.641 41.344 42.059 -0.125 0.000 0.985 226 L HN 0.427 nan 8.230 nan 0.000 0.456 227 G N 0.525 109.098 108.800 -0.378 0.000 2.440 227 G HA2 -0.226 3.745 3.960 0.017 0.000 0.218 227 G HA3 -0.226 3.745 3.960 0.017 0.000 0.218 227 G C 1.576 175.806 174.900 -1.116 0.000 1.154 227 G CA 0.841 45.581 45.100 -0.599 0.000 0.767 227 G HN 0.453 nan 8.290 nan 0.000 0.552 228 G N 0.357 108.131 108.800 -1.710 0.000 2.421 228 G HA2 -0.228 3.743 3.960 0.017 0.000 0.216 228 G HA3 -0.228 3.743 3.960 0.017 0.000 0.216 228 G C 1.782 176.230 174.900 -0.753 0.000 1.171 228 G CA 1.098 45.503 45.100 -1.158 0.000 0.775 228 G HN 0.486 nan 8.290 nan 0.000 0.543 229 R N -0.087 119.921 120.500 -0.819 0.000 2.096 229 R HA -0.096 4.254 4.340 0.017 0.000 0.240 229 R C 2.607 178.364 176.300 -0.905 0.000 1.139 229 R CA 1.884 57.290 56.100 -1.157 0.000 0.952 229 R CB -0.511 28.963 30.300 -1.377 0.000 0.854 229 R HN 0.251 nan 8.270 nan 0.000 0.436 230 V N 1.019 120.510 119.914 -0.705 0.000 2.295 230 V HA -0.225 3.906 4.120 0.017 0.000 0.246 230 V C 2.536 178.383 176.094 -0.412 0.000 1.049 230 V CA 1.912 63.877 62.300 -0.558 0.000 1.024 230 V CB -0.807 30.557 31.823 -0.764 0.000 0.648 230 V HN 0.592 nan 8.190 nan 0.000 0.447 231 A N -0.524 122.058 122.820 -0.398 0.000 1.908 231 A HA -0.327 4.003 4.320 0.017 0.000 0.218 231 A C 2.114 179.610 177.584 -0.147 0.000 1.181 231 A CA 2.470 54.372 52.037 -0.225 0.000 0.627 231 A CB -0.882 17.877 19.000 -0.402 0.000 0.818 231 A HN 0.732 nan 8.150 nan 0.000 0.445 232 H N -0.879 118.005 119.070 -0.310 0.000 2.353 232 H HA -0.141 4.424 4.556 0.015 0.000 0.300 232 H C 1.881 177.184 175.328 -0.042 0.000 1.090 232 H CA 2.301 58.269 56.048 -0.134 0.000 1.327 232 H CB -0.369 29.265 29.762 -0.214 0.000 1.383 232 H HN 0.771 nan 8.280 nan 0.000 0.508 233 H N -0.814 118.184 119.070 -0.120 0.000 2.389 233 H HA -0.038 4.529 4.556 0.018 0.000 0.299 233 H C 2.333 177.558 175.328 -0.171 0.000 1.081 233 H CA 0.773 56.770 56.048 -0.085 0.000 1.345 233 H CB 0.202 29.988 29.762 0.040 0.000 1.393 233 H HN 0.254 nan 8.280 nan 0.000 0.520 234 L N 0.319 121.369 121.223 -0.289 0.000 2.012 234 L HA -0.218 4.133 4.340 0.017 0.000 0.210 234 L C 2.265 178.849 176.870 -0.477 0.000 1.073 234 L CA 1.058 55.447 54.840 -0.752 0.000 0.748 234 L CB -0.400 41.109 42.059 -0.915 0.000 0.891 234 L HN 0.263 nan 8.230 nan 0.000 0.431 235 L N -0.852 120.241 121.223 -0.217 0.000 2.017 235 L HA -0.252 4.098 4.340 0.017 0.000 0.208 235 L C 2.551 179.388 176.870 -0.054 0.000 1.073 235 L CA 0.893 55.678 54.840 -0.091 0.000 0.745 235 L CB -0.469 41.570 42.059 -0.035 0.000 0.894 235 L HN 0.230 nan 8.230 nan 0.000 0.432 236 L N -0.248 120.890 121.223 -0.142 0.000 2.042 236 L HA -0.221 4.129 4.340 0.017 0.000 0.210 236 L C 2.826 179.732 176.870 0.059 0.000 1.076 236 L CA 2.173 56.972 54.840 -0.069 0.000 0.749 236 L CB -0.579 41.427 42.059 -0.089 0.000 0.893 236 L HN 0.421 nan 8.230 nan 0.000 0.432 237 S N -1.823 113.942 115.700 0.108 0.000 2.382 237 S HA -0.309 4.171 4.470 0.017 0.000 0.228 237 S C 2.113 176.926 174.600 0.356 0.000 1.027 237 S CA 1.214 59.588 58.200 0.290 0.000 0.991 237 S CB -0.991 62.412 63.200 0.338 0.000 0.823 237 S HN 0.752 nan 8.310 nan 0.000 0.469 238 H N 1.841 120.996 119.070 0.141 0.000 2.319 238 H HA 0.072 4.638 4.556 0.016 0.000 0.299 238 H C 2.261 177.638 175.328 0.081 0.000 1.092 238 H CA 1.967 58.106 56.048 0.153 0.000 1.302 238 H CB -1.064 28.708 29.762 0.017 0.000 1.373 238 H HN 0.416 nan 8.280 nan 0.000 0.497 239 G N -0.169 108.557 108.800 -0.123 0.000 2.421 239 G HA2 -0.275 3.695 3.960 0.017 0.000 0.216 239 G HA3 -0.275 3.695 3.960 0.017 0.000 0.216 239 G C 1.578 176.407 174.900 -0.119 0.000 1.171 239 G CA 0.822 45.821 45.100 -0.168 0.000 0.775 239 G HN 0.529 nan 8.290 nan 0.000 0.543 240 Q N 0.110 119.899 119.800 -0.018 0.000 2.119 240 Q HA 0.074 4.424 4.340 0.017 0.000 0.201 240 Q C 3.006 178.988 176.000 -0.029 0.000 0.972 240 Q CA 0.982 56.788 55.803 0.007 0.000 0.847 240 Q CB -0.210 28.569 28.738 0.067 0.000 0.903 240 Q HN 0.482 nan 8.270 nan 0.000 0.433 241 A N 0.985 123.787 122.820 -0.030 0.000 1.902 241 A HA -0.173 4.157 4.320 0.017 0.000 0.217 241 A C 2.040 179.521 177.584 -0.172 0.000 1.181 241 A CA 1.085 53.040 52.037 -0.137 0.000 0.623 241 A CB -0.544 18.387 19.000 -0.115 0.000 0.818 241 A HN 0.332 nan 8.150 nan 0.000 0.443 242 L N -0.149 120.931 121.223 -0.237 0.000 2.093 242 L HA -0.175 4.175 4.340 0.017 0.000 0.208 242 L C 2.458 179.289 176.870 -0.065 0.000 1.085 242 L CA 2.158 56.868 54.840 -0.216 0.000 0.755 242 L CB -0.662 41.170 42.059 -0.377 0.000 0.904 242 L HN 0.501 nan 8.230 nan 0.000 0.435 243 Q N -0.758 118.999 119.800 -0.072 0.000 2.084 243 Q HA -0.191 4.159 4.340 0.017 0.000 0.202 243 Q C 2.276 178.265 176.000 -0.018 0.000 0.978 243 Q CA 1.710 57.496 55.803 -0.029 0.000 0.844 243 Q CB -0.395 28.329 28.738 -0.024 0.000 0.898 243 Q HN 0.687 nan 8.270 nan 0.000 0.426 244 A N 0.421 123.223 122.820 -0.029 0.000 1.902 244 A HA -0.199 4.132 4.320 0.017 0.000 0.217 244 A C 1.859 179.397 177.584 -0.076 0.000 1.181 244 A CA 1.136 53.160 52.037 -0.022 0.000 0.623 244 A CB -0.761 18.220 19.000 -0.032 0.000 0.818 244 A HN 0.449 nan 8.150 nan 0.000 0.443 245 F N 0.650 120.451 119.950 -0.249 0.000 2.102 245 F HA -0.175 4.362 4.527 0.017 0.000 0.298 245 F C 2.421 178.105 175.800 -0.194 0.000 1.105 245 F CA 1.810 59.632 58.000 -0.297 0.000 1.239 245 F CB -0.059 38.746 39.000 -0.324 0.000 0.991 245 F HN 0.052 nan 8.300 nan 0.000 0.474 246 R N 0.745 121.254 120.500 0.015 0.000 2.096 246 R HA -0.097 4.253 4.340 0.017 0.000 0.235 246 R C 2.374 178.602 176.300 -0.120 0.000 1.127 246 R CA 1.191 57.263 56.100 -0.047 0.000 0.968 246 R CB -1.711 28.603 30.300 0.023 0.000 0.861 246 R HN 0.432 nan 8.270 nan 0.000 0.440 247 A N 0.955 123.716 122.820 -0.098 0.000 1.933 247 A HA -0.095 4.235 4.320 0.017 0.000 0.218 247 A C 2.349 179.852 177.584 -0.135 0.000 1.175 247 A CA 1.150 53.138 52.037 -0.082 0.000 0.628 247 A CB -0.460 18.523 19.000 -0.029 0.000 0.814 247 A HN 0.208 nan 8.150 nan 0.000 0.444 248 L N -1.403 119.678 121.223 -0.236 0.000 2.179 248 L HA 0.016 4.366 4.340 0.017 0.000 0.208 248 L C 1.418 178.094 176.870 -0.323 0.000 1.096 248 L CA 0.712 55.375 54.840 -0.295 0.000 0.779 248 L CB -0.154 41.651 42.059 -0.423 0.000 0.922 248 L HN 0.376 nan 8.230 nan 0.000 0.443 249 S N 0.371 115.817 115.700 -0.423 0.000 3.524 249 S HA -0.081 4.399 4.470 0.017 0.000 0.377 249 S C -1.951 172.451 174.600 -0.329 0.000 0.949 249 S CA -0.616 57.362 58.200 -0.370 0.000 1.264 249 S CB -1.014 62.074 63.200 -0.188 0.000 0.918 249 S HN 0.188 nan 8.310 nan 0.000 0.517 250 P HA 0.364 nan 4.420 nan 0.000 0.268 250 P C -0.048 177.192 177.300 -0.099 0.000 1.204 250 P CA 0.056 63.013 63.100 -0.237 0.000 0.768 250 P CB 0.471 32.036 31.700 -0.224 0.000 0.842 251 A N 2.838 125.634 122.820 -0.039 0.000 2.522 251 A HA 0.408 4.739 4.320 0.017 0.000 0.256 251 A C 1.543 179.158 177.584 0.052 0.000 1.086 251 A CA 0.594 52.633 52.037 0.003 0.000 0.763 251 A CB -1.360 17.641 19.000 0.001 0.000 1.024 251 A HN 0.932 nan 8.150 nan 0.000 0.502 252 G N 1.480 110.322 108.800 0.070 0.000 2.155 252 G HA2 -0.191 3.780 3.960 0.017 0.000 0.257 252 G HA3 -0.191 3.780 3.960 0.017 0.000 0.257 252 G C 0.470 175.469 174.900 0.166 0.000 0.983 252 G CA 0.710 45.872 45.100 0.104 0.000 0.676 252 G HN 1.542 nan 8.290 nan 0.000 0.528 253 S N -0.662 115.168 115.700 0.217 0.000 2.549 253 S HA 0.771 5.251 4.470 0.017 0.000 0.297 253 S C -0.074 174.848 174.600 0.537 0.000 1.115 253 S CA -0.329 58.107 58.200 0.393 0.000 1.059 253 S CB 1.427 64.925 63.200 0.497 0.000 1.046 253 S HN 0.448 nan 8.310 nan 0.000 0.506 254 Q N 1.837 121.968 119.800 0.553 0.000 2.423 254 Q HA 0.573 4.923 4.340 0.017 0.000 0.278 254 Q C -1.218 174.897 176.000 0.193 0.000 1.097 254 Q CA -0.575 55.489 55.803 0.435 0.000 0.809 254 Q CB 2.687 31.678 28.738 0.422 0.000 1.391 254 Q HN 0.726 nan 8.270 nan 0.000 0.428 255 M N 0.656 120.109 119.600 -0.245 0.000 2.393 255 M HA 0.755 5.245 4.480 0.017 0.000 0.299 255 M C -1.254 174.628 176.300 -0.696 0.000 1.103 255 M CA -0.274 54.666 55.300 -0.599 0.000 0.910 255 M CB 1.857 33.643 32.600 -1.357 0.000 1.659 255 M HN 0.771 nan 8.290 nan 0.000 0.445 256 G N 3.328 111.532 108.800 -0.994 0.000 3.058 256 G HA2 0.756 4.727 3.960 0.017 0.000 0.282 256 G HA3 0.756 4.727 3.960 0.017 0.000 0.282 256 G C -2.098 172.518 174.900 -0.474 0.000 1.248 256 G CA -0.715 43.757 45.100 -1.045 0.000 0.822 256 G HN 0.816 nan 8.290 nan 0.000 0.579 257 I N -0.673 119.662 120.570 -0.392 0.000 2.802 257 I HA 0.588 4.768 4.170 0.017 0.000 0.298 257 I C -1.034 174.985 176.117 -0.162 0.000 1.176 257 I CA -0.539 60.618 61.300 -0.239 0.000 1.025 257 I CB 2.515 40.263 38.000 -0.420 0.000 1.243 257 I HN 0.448 nan 8.210 nan 0.000 0.424 258 T N 7.297 121.775 114.554 -0.128 0.000 2.758 258 T HA 0.580 4.941 4.350 0.017 0.000 0.285 258 T C -0.522 174.064 174.700 -0.190 0.000 0.981 258 T CA -0.335 61.709 62.100 -0.093 0.000 0.965 258 T CB 0.679 69.494 68.868 -0.088 0.000 0.927 258 T HN 0.282 nan 8.240 nan 0.000 0.448 259 L N 4.429 125.543 121.223 -0.182 0.000 2.342 259 L HA 0.593 4.944 4.340 0.017 0.000 0.271 259 L C 0.373 176.949 176.870 -0.490 0.000 1.008 259 L CA -1.286 53.286 54.840 -0.446 0.000 0.818 259 L CB 1.489 43.185 42.059 -0.606 0.000 1.296 259 L HN 0.628 nan 8.230 nan 0.000 0.427 260 N N 1.239 119.600 118.700 -0.565 0.000 2.492 260 N HA 0.579 5.330 4.740 0.017 0.000 0.289 260 N C -1.373 173.740 175.510 -0.662 0.000 1.133 260 N CA -0.297 52.524 53.050 -0.382 0.000 0.961 260 N CB 1.957 40.334 38.487 -0.183 0.000 1.186 260 N HN 0.295 nan 8.380 nan 0.000 0.493 261 F N -0.805 119.163 119.950 0.031 0.000 2.613 261 F HA 0.404 4.939 4.527 0.013 0.000 0.310 261 F C -0.241 175.619 175.800 0.100 0.000 1.085 261 F CA -0.967 57.063 58.000 0.049 0.000 0.945 261 F CB 2.099 41.157 39.000 0.096 0.000 1.298 261 F HN 0.298 nan 8.300 nan 0.000 0.455 262 N N 1.174 120.019 118.700 0.242 0.000 2.491 262 N HA 0.213 4.964 4.740 0.017 0.000 0.274 262 N C -1.196 174.439 175.510 0.209 0.000 1.023 262 N CA -0.443 52.728 53.050 0.202 0.000 0.902 262 N CB 2.026 40.526 38.487 0.022 0.000 1.267 262 N HN 0.521 nan 8.380 nan 0.000 0.503 263 T N 2.445 117.162 114.554 0.272 0.000 2.908 263 T HA 0.076 4.437 4.350 0.017 0.000 0.301 263 T C 0.826 175.442 174.700 -0.140 0.000 1.019 263 T CA 0.115 62.231 62.100 0.028 0.000 1.152 263 T CB 0.431 69.275 68.868 -0.039 0.000 0.966 263 T HN 0.237 nan 8.240 nan 0.000 0.540 264 I N 3.823 124.259 120.570 -0.223 0.000 2.336 264 I HA 0.343 4.523 4.170 0.017 0.000 0.292 264 I C -0.365 175.502 176.117 -0.416 0.000 0.991 264 I CA -0.852 60.342 61.300 -0.178 0.000 1.227 264 I CB 0.608 38.608 38.000 -0.000 0.000 1.366 264 I HN 0.639 nan 8.210 nan 0.000 0.466 265 Y N 6.577 126.919 120.300 0.069 0.000 2.376 265 Y HA 0.433 4.994 4.550 0.020 0.000 0.340 265 Y C -2.103 173.820 175.900 0.040 0.000 0.965 265 Y CA -2.472 55.657 58.100 0.048 0.000 1.078 265 Y CB 1.829 40.320 38.460 0.053 0.000 1.193 265 Y HN 0.402 nan 8.280 nan 0.000 0.452 266 P HA 0.001 nan 4.420 nan 0.000 0.275 266 P C 0.789 178.154 177.300 0.109 0.000 1.228 266 P CA -0.179 62.987 63.100 0.109 0.000 0.786 266 P CB 1.782 33.528 31.700 0.076 0.000 0.927 267 V N -0.151 119.810 119.914 0.078 0.000 2.970 267 V HA 0.004 4.134 4.120 0.017 0.000 0.260 267 V C 0.856 176.978 176.094 0.045 0.000 1.100 267 V CA 1.538 63.875 62.300 0.062 0.000 1.122 267 V CB -1.248 30.606 31.823 0.052 0.000 0.721 267 V HN 0.755 nan 8.190 nan 0.000 0.483 268 S N -1.450 114.276 115.700 0.043 0.000 2.720 268 S HA 0.821 5.301 4.470 0.017 0.000 0.287 268 S C 0.471 175.090 174.600 0.032 0.000 1.168 268 S CA -0.124 58.095 58.200 0.032 0.000 0.832 268 S CB 1.425 64.640 63.200 0.025 0.000 1.166 268 S HN 0.847 nan 8.310 nan 0.000 0.493 269 A N -0.139 122.695 122.820 0.024 0.000 2.251 269 A HA 0.307 4.638 4.320 0.017 0.000 0.209 269 A C 0.519 178.114 177.584 0.018 0.000 1.187 269 A CA -0.069 51.981 52.037 0.022 0.000 0.823 269 A CB -0.789 18.220 19.000 0.016 0.000 0.846 269 A HN 0.806 nan 8.150 nan 0.000 0.486 270 E N 0.669 120.879 120.200 0.018 0.000 2.414 270 E HA 0.074 4.434 4.350 0.017 0.000 0.263 270 E C -1.656 174.952 176.600 0.014 0.000 1.000 270 E CA -1.525 54.883 56.400 0.014 0.000 0.914 270 E CB 0.437 30.145 29.700 0.014 0.000 0.948 270 E HN 0.145 nan 8.360 nan 0.000 0.444 271 P HA -0.272 nan 4.420 nan 0.000 0.216 271 P C 0.988 178.294 177.300 0.009 0.000 1.153 271 P CA 1.644 64.749 63.100 0.008 0.000 0.858 271 P CB 0.161 31.865 31.700 0.006 0.000 0.789 272 A N -0.249 122.576 122.820 0.008 0.000 1.902 272 A HA -0.223 4.107 4.320 0.017 0.000 0.217 272 A C 1.985 179.576 177.584 0.011 0.000 1.181 272 A CA 2.132 54.173 52.037 0.007 0.000 0.623 272 A CB -1.363 17.640 19.000 0.006 0.000 0.818 272 A HN 0.099 nan 8.150 nan 0.000 0.443 273 D N -0.424 119.985 120.400 0.016 0.000 2.144 273 D HA -0.071 4.579 4.640 0.017 0.000 0.200 273 D C 2.061 178.376 176.300 0.025 0.000 0.978 273 D CA 1.226 55.239 54.000 0.022 0.000 0.833 273 D CB -0.413 40.404 40.800 0.028 0.000 0.961 273 D HN 0.199 nan 8.370 nan 0.000 0.470 274 V N 0.913 120.840 119.914 0.022 0.000 2.343 274 V HA -0.249 3.881 4.120 0.017 0.000 0.247 274 V C 2.451 178.554 176.094 0.015 0.000 1.051 274 V CA 1.878 64.189 62.300 0.020 0.000 1.036 274 V CB -0.414 31.418 31.823 0.015 0.000 0.654 274 V HN 0.146 nan 8.190 nan 0.000 0.451 275 E N 0.748 120.956 120.200 0.012 0.000 2.051 275 E HA -0.192 4.168 4.350 0.017 0.000 0.192 275 E C 2.126 178.733 176.600 0.012 0.000 0.991 275 E CA 1.702 58.108 56.400 0.010 0.000 0.799 275 E CB -0.474 29.229 29.700 0.005 0.000 0.748 275 E HN 0.506 nan 8.360 nan 0.000 0.449 276 A N 0.847 123.674 122.820 0.011 0.000 1.902 276 A HA -0.081 4.250 4.320 0.017 0.000 0.217 276 A C 2.456 180.052 177.584 0.020 0.000 1.181 276 A CA 2.084 54.126 52.037 0.009 0.000 0.623 276 A CB -1.073 17.931 19.000 0.007 0.000 0.818 276 A HN 0.427 nan 8.150 nan 0.000 0.443 277 A N -0.561 122.276 122.820 0.028 0.000 1.902 277 A HA -0.131 4.199 4.320 0.017 0.000 0.217 277 A C 2.191 179.807 177.584 0.054 0.000 1.181 277 A CA 1.988 54.047 52.037 0.037 0.000 0.623 277 A CB -0.411 18.609 19.000 0.033 0.000 0.818 277 A HN 0.443 nan 8.150 nan 0.000 0.443 278 R N -0.109 120.416 120.500 0.042 0.000 2.073 278 R HA -0.043 4.308 4.340 0.017 0.000 0.234 278 R C 2.378 178.736 176.300 0.097 0.000 1.134 278 R CA 1.767 57.904 56.100 0.061 0.000 0.952 278 R CB -0.355 29.963 30.300 0.031 0.000 0.850 278 R HN 0.567 nan 8.270 nan 0.000 0.433 279 R N -0.775 119.760 120.500 0.059 0.000 2.081 279 R HA -0.141 4.210 4.340 0.017 0.000 0.235 279 R C 2.180 178.522 176.300 0.070 0.000 1.131 279 R CA 1.745 57.874 56.100 0.049 0.000 0.960 279 R CB -0.437 29.866 30.300 0.005 0.000 0.856 279 R HN 0.210 nan 8.270 nan 0.000 0.436 280 M N 0.045 119.682 119.600 0.061 0.000 2.175 280 M HA -0.157 4.334 4.480 0.017 0.000 0.264 280 M C 1.987 178.347 176.300 0.100 0.000 1.063 280 M CA 1.812 57.151 55.300 0.065 0.000 1.119 280 M CB -0.495 32.123 32.600 0.030 0.000 1.377 280 M HN 0.148 nan 8.290 nan 0.000 0.415 281 H N -0.681 118.408 119.070 0.031 0.000 2.319 281 H HA -0.067 4.498 4.556 0.014 0.000 0.299 281 H C 1.836 177.206 175.328 0.070 0.000 1.092 281 H CA 2.490 58.559 56.048 0.035 0.000 1.302 281 H CB -0.315 29.450 29.762 0.006 0.000 1.373 281 H HN 0.436 nan 8.280 nan 0.000 0.497 282 S N -0.405 115.324 115.700 0.050 0.000 2.370 282 S HA -0.167 4.313 4.470 0.017 0.000 0.226 282 S C 1.874 176.484 174.600 0.015 0.000 1.033 282 S CA 1.433 59.651 58.200 0.031 0.000 1.011 282 S CB -0.545 62.719 63.200 0.108 0.000 0.852 282 S HN 0.454 nan 8.310 nan 0.000 0.457 283 F N 1.933 121.827 119.950 -0.093 0.000 2.074 283 F HA -0.008 4.527 4.527 0.012 0.000 0.290 283 F C 2.615 178.336 175.800 -0.133 0.000 1.118 283 F CA 1.576 59.512 58.000 -0.107 0.000 1.199 283 F CB -0.795 38.133 39.000 -0.120 0.000 1.012 283 F HN 0.049 nan 8.300 nan 0.000 0.472 284 Q N 0.661 120.420 119.800 -0.068 0.000 2.096 284 Q HA -0.187 4.164 4.340 0.017 0.000 0.204 284 Q C 1.481 177.360 176.000 -0.201 0.000 0.982 284 Q CA 2.256 57.946 55.803 -0.187 0.000 0.850 284 Q CB -0.367 28.315 28.738 -0.093 0.000 0.901 284 Q HN 0.369 nan 8.270 nan 0.000 0.422 285 N N -1.013 117.578 118.700 -0.181 0.000 2.294 285 N HA 0.062 4.812 4.740 0.017 0.000 0.186 285 N C 0.215 175.725 175.510 -0.000 0.000 1.107 285 N CA 0.474 53.498 53.050 -0.043 0.000 0.884 285 N CB 0.574 39.004 38.487 -0.095 0.000 1.030 285 N HN 0.358 nan 8.380 nan 0.000 0.482 286 E N 0.188 120.314 120.200 -0.124 0.000 2.601 286 E HA 0.182 4.543 4.350 0.017 0.000 0.219 286 E C 1.386 177.941 176.600 -0.075 0.000 0.964 286 E CA -0.174 56.217 56.400 -0.016 0.000 1.050 286 E CB 0.798 30.537 29.700 0.065 0.000 1.068 286 E HN 0.087 nan 8.360 nan 0.000 0.496 287 L N 0.118 121.223 121.223 -0.198 0.000 2.013 287 L HA -0.209 4.141 4.340 0.017 0.000 0.212 287 L C 1.561 178.184 176.870 -0.411 0.000 1.073 287 L CA 1.691 56.323 54.840 -0.346 0.000 0.753 287 L CB -0.021 41.647 42.059 -0.653 0.000 0.890 287 L HN 0.124 nan 8.230 nan 0.000 0.432 288 F N -1.335 118.500 119.950 -0.191 0.000 2.374 288 F HA -0.024 4.516 4.527 0.022 0.000 0.291 288 F C 2.164 177.820 175.800 -0.240 0.000 1.084 288 F CA 0.452 58.323 58.000 -0.216 0.000 1.413 288 F CB -0.238 38.590 39.000 -0.287 0.000 1.099 288 F HN -0.101 nan 8.300 nan 0.000 0.534 289 L N 0.035 121.212 121.223 -0.076 0.000 2.046 289 L HA -0.225 4.125 4.340 0.017 0.000 0.208 289 L C 2.488 179.122 176.870 -0.393 0.000 1.077 289 L CA 1.512 56.174 54.840 -0.296 0.000 0.747 289 L CB -0.355 41.474 42.059 -0.382 0.000 0.896 289 L HN 0.141 nan 8.230 nan 0.000 0.432 290 E N 0.244 120.339 120.200 -0.175 0.000 2.031 290 E HA -0.181 4.180 4.350 0.017 0.000 0.193 290 E C -0.701 175.820 176.600 -0.132 0.000 0.994 290 E CA 1.627 58.005 56.400 -0.037 0.000 0.800 290 E CB -0.925 28.815 29.700 0.065 0.000 0.752 290 E HN 0.286 nan 8.360 nan 0.000 0.447 291 P HA -0.145 nan 4.420 nan 0.000 0.217 291 P C 1.454 178.627 177.300 -0.212 0.000 1.150 291 P CA 1.196 64.086 63.100 -0.350 0.000 0.832 291 P CB -0.044 31.248 31.700 -0.680 0.000 0.787 292 L N -0.996 120.114 121.223 -0.189 0.000 2.017 292 L HA -0.151 4.199 4.340 0.017 0.000 0.208 292 L C 2.559 179.360 176.870 -0.114 0.000 1.073 292 L CA 1.395 56.148 54.840 -0.145 0.000 0.745 292 L CB -0.651 41.295 42.059 -0.188 0.000 0.894 292 L HN -0.089 nan 8.230 nan 0.000 0.432 293 I N -1.231 119.250 120.570 -0.147 0.000 2.628 293 I HA -0.044 4.136 4.170 0.017 0.000 0.255 293 I C 2.121 178.245 176.117 0.011 0.000 1.119 293 I CA 0.968 62.229 61.300 -0.065 0.000 1.448 293 I CB -0.789 37.160 38.000 -0.086 0.000 1.133 293 I HN 0.247 nan 8.210 nan 0.000 0.438 294 R N 0.790 121.300 120.500 0.016 0.000 2.334 294 R HA 0.284 4.634 4.340 0.017 0.000 0.212 294 R C 1.167 177.461 176.300 -0.011 0.000 0.897 294 R CA 0.551 56.675 56.100 0.038 0.000 1.056 294 R CB -0.236 30.119 30.300 0.091 0.000 1.046 294 R HN 0.397 nan 8.270 nan 0.000 0.513 295 G N 2.433 111.198 108.800 -0.059 0.000 2.225 295 G HA2 -0.310 3.660 3.960 0.017 0.000 0.267 295 G HA3 -0.310 3.660 3.960 0.017 0.000 0.267 295 G C -0.116 174.727 174.900 -0.094 0.000 1.024 295 G CA 1.003 46.058 45.100 -0.076 0.000 0.784 295 G HN 0.511 nan 8.290 nan 0.000 0.507 296 Q N -1.617 118.104 119.800 -0.132 0.000 2.418 296 Q HA 0.689 5.039 4.340 0.017 0.000 0.282 296 Q C -1.048 174.832 176.000 -0.200 0.000 1.044 296 Q CA -1.386 54.350 55.803 -0.111 0.000 0.813 296 Q CB 1.313 30.047 28.738 -0.007 0.000 1.428 296 Q HN 0.185 nan 8.270 nan 0.000 0.402 297 Y N 1.689 121.995 120.300 0.010 0.000 2.309 297 Y HA 0.177 4.734 4.550 0.012 0.000 0.327 297 Y C 0.621 176.529 175.900 0.013 0.000 1.172 297 Y CA -0.052 58.045 58.100 -0.005 0.000 1.280 297 Y CB 0.782 39.239 38.460 -0.007 0.000 1.234 297 Y HN 0.797 nan 8.280 nan 0.000 0.512 298 N N 1.017 119.820 118.700 0.173 0.000 2.354 298 N HA -0.002 4.748 4.740 0.017 0.000 0.246 298 N C 0.522 176.103 175.510 0.119 0.000 1.285 298 N CA -0.313 52.810 53.050 0.123 0.000 0.925 298 N CB 0.585 39.134 38.487 0.103 0.000 1.174 298 N HN 0.504 nan 8.380 nan 0.000 0.478 299 Q N -0.014 119.836 119.800 0.084 0.000 2.124 299 Q HA -0.067 4.284 4.340 0.017 0.000 0.202 299 Q C 1.902 177.934 176.000 0.054 0.000 0.977 299 Q CA 1.979 57.819 55.803 0.061 0.000 0.850 299 Q CB -0.907 27.855 28.738 0.041 0.000 0.901 299 Q HN 0.829 nan 8.270 nan 0.000 0.429 300 A N 0.399 123.262 122.820 0.072 0.000 1.940 300 A HA -0.172 4.158 4.320 0.017 0.000 0.219 300 A C 2.332 179.983 177.584 0.112 0.000 1.176 300 A CA 2.029 54.108 52.037 0.070 0.000 0.631 300 A CB -0.755 18.318 19.000 0.121 0.000 0.814 300 A HN 0.386 nan 8.150 nan 0.000 0.446 301 T N 0.408 115.073 114.554 0.186 0.000 2.737 301 T HA -0.054 4.307 4.350 0.017 0.000 0.265 301 T C 1.799 176.565 174.700 0.109 0.000 1.038 301 T CA 1.469 63.703 62.100 0.222 0.000 1.144 301 T CB -0.379 68.599 68.868 0.183 0.000 0.866 301 T HN 0.375 nan 8.240 nan 0.000 0.434 302 L N 0.104 121.369 121.223 0.071 0.000 2.131 302 L HA -0.029 4.322 4.340 0.017 0.000 0.210 302 L C 2.611 179.482 176.870 0.002 0.000 1.092 302 L CA 1.137 55.997 54.840 0.033 0.000 0.759 302 L CB -0.539 41.544 42.059 0.040 0.000 0.903 302 L HN 0.288 nan 8.230 nan 0.000 0.435 303 M N -0.824 118.760 119.600 -0.026 0.000 2.200 303 M HA -0.109 4.382 4.480 0.017 0.000 0.265 303 M C 2.495 178.710 176.300 -0.141 0.000 1.066 303 M CA 1.635 56.895 55.300 -0.067 0.000 1.127 303 M CB -0.364 32.195 32.600 -0.069 0.000 1.379 303 M HN 0.283 nan 8.290 nan 0.000 0.420 304 A N -0.594 122.078 122.820 -0.247 0.000 1.969 304 A HA -0.119 4.211 4.320 0.017 0.000 0.218 304 A C 0.569 177.847 177.584 -0.509 0.000 1.169 304 A CA 1.159 52.889 52.037 -0.512 0.000 0.635 304 A CB -0.523 17.973 19.000 -0.840 0.000 0.810 304 A HN 0.594 nan 8.150 nan 0.000 0.445 305 Y N -1.604 118.694 120.300 -0.003 0.000 2.495 305 Y HA 0.292 4.850 4.550 0.014 0.000 0.362 305 Y C -2.034 173.844 175.900 -0.037 0.000 0.956 305 Y CA -1.793 56.294 58.100 -0.022 0.000 1.127 305 Y CB 1.062 39.493 38.460 -0.047 0.000 1.173 305 Y HN 0.219 nan 8.280 nan 0.000 0.639 306 P HA -0.070 nan 4.420 nan 0.000 0.231 306 P C 0.657 177.972 177.300 0.024 0.000 1.168 306 P CA 1.141 64.261 63.100 0.032 0.000 0.779 306 P CB 0.151 31.855 31.700 0.007 0.000 0.844 307 N N -0.449 118.282 118.700 0.052 0.000 2.461 307 N HA -0.048 4.702 4.740 0.017 0.000 0.188 307 N C 1.591 177.123 175.510 0.037 0.000 1.134 307 N CA -0.194 52.870 53.050 0.023 0.000 0.878 307 N CB -0.622 37.895 38.487 0.051 0.000 0.972 307 N HN -0.092 nan 8.380 nan 0.000 0.456 308 L N 1.865 123.115 121.223 0.044 0.000 2.013 308 L HA -0.030 4.320 4.340 0.017 0.000 0.212 308 L C -0.899 175.920 176.870 -0.085 0.000 1.073 308 L CA 1.962 56.792 54.840 -0.015 0.000 0.753 308 L CB -1.229 40.703 42.059 -0.212 0.000 0.890 308 L HN 0.081 nan 8.230 nan 0.000 0.432 309 P HA -0.178 nan 4.420 nan 0.000 0.220 309 P C 1.128 178.314 177.300 -0.188 0.000 1.144 309 P CA 1.443 64.471 63.100 -0.119 0.000 0.800 309 P CB -0.112 31.544 31.700 -0.075 0.000 0.772 310 E N -1.860 118.152 120.200 -0.313 0.000 2.338 310 E HA -0.113 4.247 4.350 0.017 0.000 0.197 310 E C 0.836 177.056 176.600 -0.634 0.000 1.007 310 E CA 0.803 56.893 56.400 -0.516 0.000 0.849 310 E CB -0.427 28.832 29.700 -0.734 0.000 0.774 310 E HN 0.411 nan 8.360 nan 0.000 0.506 311 F N 0.021 119.872 119.950 -0.165 0.000 2.695 311 F HA 0.240 4.776 4.527 0.014 0.000 0.303 311 F C 0.717 176.395 175.800 -0.203 0.000 1.091 311 F CA -0.195 57.722 58.000 -0.138 0.000 1.300 311 F CB 0.541 39.417 39.000 -0.207 0.000 1.071 311 F HN -0.165 nan 8.300 nan 0.000 0.578 312 I N 1.258 121.729 120.570 -0.164 0.000 2.291 312 I HA 0.369 4.549 4.170 0.017 0.000 0.290 312 I C 0.460 176.602 176.117 0.041 0.000 1.050 312 I CA -0.715 60.511 61.300 -0.122 0.000 1.245 312 I CB 0.459 38.386 38.000 -0.121 0.000 1.405 312 I HN -0.043 nan 8.210 nan 0.000 0.478 313 A N 8.273 131.178 122.820 0.142 0.000 2.332 313 A HA 0.447 4.777 4.320 0.017 0.000 0.258 313 A C -1.495 176.145 177.584 0.093 0.000 1.087 313 A CA -1.229 50.873 52.037 0.108 0.000 0.802 313 A CB -0.053 19.024 19.000 0.128 0.000 1.042 313 A HN 0.539 nan 8.150 nan 0.000 0.489 314 P HA -0.146 nan 4.420 nan 0.000 0.218 314 P C 0.704 178.040 177.300 0.059 0.000 1.146 314 P CA 1.529 64.660 63.100 0.052 0.000 0.813 314 P CB 0.200 31.922 31.700 0.037 0.000 0.778 315 E N -1.627 118.614 120.200 0.069 0.000 2.478 315 E HA -0.064 4.296 4.350 0.017 0.000 0.194 315 E C 1.029 177.674 176.600 0.075 0.000 1.045 315 E CA 0.193 56.631 56.400 0.063 0.000 0.868 315 E CB -0.090 29.640 29.700 0.050 0.000 0.885 315 E HN 0.200 nan 8.360 nan 0.000 0.505 316 D N -0.323 120.144 120.400 0.112 0.000 2.338 316 D HA 0.011 4.661 4.640 0.017 0.000 0.224 316 D C 1.705 178.077 176.300 0.121 0.000 0.967 316 D CA 0.597 54.689 54.000 0.153 0.000 0.896 316 D CB 0.300 41.285 40.800 0.309 0.000 1.028 316 D HN 0.032 nan 8.370 nan 0.000 0.493 317 M N 0.755 120.425 119.600 0.116 0.000 2.229 317 M HA -0.091 4.399 4.480 0.017 0.000 0.264 317 M C 1.994 178.306 176.300 0.020 0.000 1.063 317 M CA 1.062 56.394 55.300 0.053 0.000 1.114 317 M CB -1.179 31.441 32.600 0.034 0.000 1.387 317 M HN 0.145 nan 8.290 nan 0.000 0.420 318 Q N 0.397 120.216 119.800 0.031 0.000 2.050 318 Q HA -0.152 4.198 4.340 0.017 0.000 0.202 318 Q C 1.604 177.614 176.000 0.018 0.000 0.980 318 Q CA 2.334 58.150 55.803 0.021 0.000 0.840 318 Q CB -0.313 28.440 28.738 0.025 0.000 0.898 318 Q HN 0.426 nan 8.270 nan 0.000 0.424 319 T N 1.905 116.473 114.554 0.024 0.000 2.720 319 T HA -0.103 4.257 4.350 0.017 0.000 0.268 319 T C 1.977 176.683 174.700 0.010 0.000 1.037 319 T CA 1.584 63.693 62.100 0.014 0.000 1.144 319 T CB -0.217 68.665 68.868 0.023 0.000 0.864 319 T HN 0.300 nan 8.240 nan 0.000 0.444 320 I N 1.572 122.152 120.570 0.017 0.000 2.394 320 I HA -0.116 4.064 4.170 0.017 0.000 0.251 320 I C 2.308 178.449 176.117 0.040 0.000 1.136 320 I CA 1.212 62.530 61.300 0.030 0.000 1.425 320 I CB -0.208 37.780 38.000 -0.020 0.000 1.079 320 I HN 0.287 nan 8.210 nan 0.000 0.425 321 S N 0.359 116.063 115.700 0.006 0.000 2.577 321 S HA 0.388 4.868 4.470 0.017 0.000 0.219 321 S C 0.897 175.505 174.600 0.013 0.000 0.962 321 S CA -0.381 57.818 58.200 -0.001 0.000 0.921 321 S CB -0.222 62.965 63.200 -0.022 0.000 0.789 321 S HN 0.199 nan 8.310 nan 0.000 0.497 322 A N 3.563 126.393 122.820 0.016 0.000 2.531 322 A HA 0.434 4.764 4.320 0.017 0.000 0.236 322 A C -2.055 175.541 177.584 0.020 0.000 1.062 322 A CA -1.019 51.025 52.037 0.012 0.000 0.760 322 A CB -0.521 18.477 19.000 -0.004 0.000 0.995 322 A HN 0.407 nan 8.150 nan 0.000 0.501 323 P HA 0.155 nan 4.420 nan 0.000 0.263 323 P C -0.110 177.200 177.300 0.016 0.000 1.195 323 P CA 0.406 63.520 63.100 0.024 0.000 0.762 323 P CB 0.105 31.823 31.700 0.031 0.000 0.799 324 I N -0.354 120.219 120.570 0.006 0.000 2.713 324 I HA 0.281 4.462 4.170 0.017 0.000 0.300 324 I C 0.552 176.654 176.117 -0.024 0.000 1.009 324 I CA -0.473 60.801 61.300 -0.044 0.000 1.305 324 I CB 0.841 38.788 38.000 -0.087 0.000 1.430 324 I HN 0.065 nan 8.210 nan 0.000 0.546 325 D N 2.964 123.332 120.400 -0.052 0.000 2.213 325 D HA 0.116 4.767 4.640 0.017 0.000 0.205 325 D C -0.058 176.395 176.300 0.256 0.000 0.961 325 D CA 1.489 55.559 54.000 0.117 0.000 0.853 325 D CB 0.148 41.073 40.800 0.208 0.000 0.967 325 D HN 0.590 nan 8.370 nan 0.000 0.496 326 F N -1.254 118.752 119.950 0.094 0.000 2.713 326 F HA 0.498 5.036 4.527 0.019 0.000 0.311 326 F C -1.803 174.059 175.800 0.104 0.000 1.141 326 F CA -1.648 56.436 58.000 0.141 0.000 0.939 326 F CB 1.028 40.209 39.000 0.300 0.000 1.325 326 F HN -0.302 nan 8.300 nan 0.000 0.453 327 L N 2.307 123.725 121.223 0.326 0.000 2.307 327 L HA 0.879 5.229 4.340 0.017 0.000 0.284 327 L C -0.087 177.026 176.870 0.405 0.000 1.023 327 L CA -0.318 54.645 54.840 0.205 0.000 0.810 327 L CB 1.511 43.650 42.059 0.134 0.000 1.231 327 L HN 0.961 nan 8.230 nan 0.000 0.423 328 G N 4.733 113.714 108.800 0.302 0.000 2.325 328 G HA2 0.528 4.498 3.960 0.017 0.000 0.298 328 G HA3 0.528 4.498 3.960 0.017 0.000 0.298 328 G C -1.130 173.913 174.900 0.238 0.000 1.134 328 G CA -0.361 44.910 45.100 0.286 0.000 0.876 328 G HN 0.500 nan 8.290 nan 0.000 0.452 329 V N 3.771 123.846 119.914 0.268 0.000 2.370 329 V HA 0.292 4.422 4.120 0.017 0.000 0.283 329 V C -0.629 175.621 176.094 0.260 0.000 1.023 329 V CA -1.107 61.395 62.300 0.337 0.000 0.857 329 V CB 1.400 33.374 31.823 0.251 0.000 0.985 329 V HN 0.650 nan 8.190 nan 0.000 0.443 330 N N 3.929 122.781 118.700 0.254 0.000 2.408 330 N HA 0.532 5.282 4.740 0.017 0.000 0.280 330 N C -1.215 174.436 175.510 0.234 0.000 1.002 330 N CA -0.346 52.787 53.050 0.138 0.000 0.907 330 N CB 1.622 40.141 38.487 0.054 0.000 1.161 330 N HN 0.737 nan 8.380 nan 0.000 0.488 331 Y N 1.816 122.084 120.300 -0.053 0.000 2.470 331 Y HA 0.371 4.931 4.550 0.017 0.000 0.341 331 Y C -0.951 174.829 175.900 -0.200 0.000 1.021 331 Y CA -0.569 57.550 58.100 0.031 0.000 1.025 331 Y CB 0.910 39.465 38.460 0.159 0.000 1.266 331 Y HN 0.560 nan 8.280 nan 0.000 0.448 332 Y N 2.192 122.091 120.300 -0.668 0.000 2.723 332 Y HA 0.287 4.847 4.550 0.017 0.000 0.272 332 Y C 0.077 175.638 175.900 -0.565 0.000 1.142 332 Y CA -0.074 57.801 58.100 -0.374 0.000 1.217 332 Y CB 0.814 39.204 38.460 -0.117 0.000 1.391 332 Y HN 0.629 nan 8.280 nan 0.000 0.479 333 N N -0.025 118.244 118.700 -0.718 0.000 2.745 333 N HA 0.245 4.995 4.740 0.017 0.000 0.256 333 N C -3.688 171.808 175.510 -0.023 0.000 1.268 333 N CA -1.579 51.355 53.050 -0.192 0.000 0.887 333 N CB 2.780 41.269 38.487 0.003 0.000 1.575 333 N HN -0.213 nan 8.380 nan 0.000 0.496 334 P HA 0.403 nan 4.420 nan 0.000 0.279 334 P C -0.746 176.659 177.300 0.174 0.000 1.276 334 P CA -0.463 62.828 63.100 0.319 0.000 0.801 334 P CB 1.318 33.323 31.700 0.508 0.000 1.127 335 M N 0.361 120.049 119.600 0.146 0.000 2.393 335 M HA 0.399 4.890 4.480 0.017 0.000 0.316 335 M C 0.174 176.558 176.300 0.139 0.000 1.087 335 M CA -0.474 54.883 55.300 0.095 0.000 0.937 335 M CB 2.534 35.147 32.600 0.022 0.000 1.668 335 M HN 0.139 nan 8.290 nan 0.000 0.438 336 R N 1.820 122.398 120.500 0.128 0.000 2.445 336 R HA 0.769 5.120 4.340 0.017 0.000 0.308 336 R C -1.405 174.947 176.300 0.087 0.000 0.961 336 R CA -0.796 55.388 56.100 0.140 0.000 0.862 336 R CB 2.114 32.497 30.300 0.138 0.000 1.144 336 R HN 0.417 nan 8.270 nan 0.000 0.447 337 V N 3.523 123.486 119.914 0.082 0.000 2.735 337 V HA 0.406 4.536 4.120 0.017 0.000 0.310 337 V C -0.471 175.651 176.094 0.047 0.000 1.061 337 V CA -0.805 61.526 62.300 0.051 0.000 0.913 337 V CB 2.212 34.060 31.823 0.041 0.000 1.005 337 V HN 0.769 nan 8.190 nan 0.000 0.428 338 K N 1.599 122.019 120.400 0.033 0.000 2.395 338 K HA 0.760 5.091 4.320 0.017 0.000 0.247 338 K C -0.416 176.194 176.600 0.017 0.000 0.973 338 K CA -0.518 55.785 56.287 0.028 0.000 0.828 338 K CB 2.059 34.575 32.500 0.028 0.000 1.272 338 K HN 0.468 nan 8.250 nan 0.000 0.439 339 S N 0.399 116.107 115.700 0.014 0.000 2.585 339 S HA 0.189 4.669 4.470 0.017 0.000 0.273 339 S C -0.558 174.046 174.600 0.006 0.000 1.339 339 S CA -0.306 57.898 58.200 0.007 0.000 1.028 339 S CB 0.491 63.695 63.200 0.006 0.000 0.906 339 S HN 0.595 nan 8.310 nan 0.000 0.528 340 S N 2.468 118.168 115.700 0.001 0.000 2.549 340 S HA 0.634 5.115 4.470 0.017 0.000 0.280 340 S C -1.885 172.714 174.600 -0.002 0.000 1.109 340 S CA -1.506 56.695 58.200 0.002 0.000 0.905 340 S CB 1.513 64.715 63.200 0.002 0.000 1.081 340 S HN 0.661 nan 8.310 nan 0.000 0.477 341 P HA -0.069 nan 4.420 nan 0.000 0.217 341 P C 0.089 177.385 177.300 -0.006 0.000 1.151 341 P CA 0.796 63.894 63.100 -0.003 0.000 0.828 341 P CB -0.173 31.527 31.700 -0.001 0.000 0.788 342 Q N 0.935 120.733 119.800 -0.004 0.000 2.299 342 Q HA 0.387 4.737 4.340 0.017 0.000 0.246 342 Q C -2.471 173.522 176.000 -0.010 0.000 0.935 342 Q CA -2.386 53.414 55.803 -0.006 0.000 0.887 342 Q CB -0.338 28.399 28.738 -0.001 0.000 1.223 342 Q HN 0.014 nan 8.270 nan 0.000 0.439 343 P HA -0.031 nan 4.420 nan 0.000 0.265 343 P C -1.940 175.349 177.300 -0.018 0.000 1.187 343 P CA -0.637 62.450 63.100 -0.023 0.000 0.766 343 P CB 0.009 31.695 31.700 -0.023 0.000 0.820 344 P HA 0.101 nan 4.420 nan 0.000 0.256 344 P C 0.660 177.928 177.300 -0.053 0.000 1.384 344 P CA 0.327 63.393 63.100 -0.057 0.000 0.879 344 P CB -0.215 31.430 31.700 -0.093 0.000 1.403 345 G N 0.149 108.929 108.800 -0.033 0.000 2.157 345 G HA2 -0.219 3.752 3.960 0.017 0.000 0.248 345 G HA3 -0.219 3.752 3.960 0.017 0.000 0.248 345 G C -0.059 174.828 174.900 -0.022 0.000 0.979 345 G CA -0.142 44.943 45.100 -0.025 0.000 0.650 345 G HN 0.421 nan 8.290 nan 0.000 0.529 346 I N 0.026 120.582 120.570 -0.025 0.000 2.569 346 I HA 0.551 4.731 4.170 0.017 0.000 0.290 346 I C -0.390 175.721 176.117 -0.010 0.000 1.088 346 I CA -0.806 60.482 61.300 -0.020 0.000 1.047 346 I CB 2.315 40.292 38.000 -0.038 0.000 1.237 346 I HN 0.156 nan 8.210 nan 0.000 0.421 347 E N 5.331 125.532 120.200 0.002 0.000 2.224 347 E HA 0.499 4.860 4.350 0.017 0.000 0.265 347 E C -1.615 174.994 176.600 0.015 0.000 0.878 347 E CA -0.679 55.727 56.400 0.010 0.000 0.759 347 E CB 2.292 32.002 29.700 0.016 0.000 1.164 347 E HN 0.352 nan 8.360 nan 0.000 0.414 348 V N 4.523 124.445 119.914 0.014 0.000 2.488 348 V HA 0.153 4.283 4.120 0.017 0.000 0.277 348 V C -0.027 176.087 176.094 0.034 0.000 1.046 348 V CA -0.525 61.786 62.300 0.019 0.000 0.986 348 V CB 1.240 33.065 31.823 0.003 0.000 0.989 348 V HN 0.494 nan 8.190 nan 0.000 0.475 349 V N 5.847 125.788 119.914 0.044 0.000 2.383 349 V HA 0.282 4.413 4.120 0.017 0.000 0.275 349 V C 0.274 176.404 176.094 0.061 0.000 1.036 349 V CA -0.725 61.605 62.300 0.050 0.000 0.889 349 V CB 1.352 33.206 31.823 0.052 0.000 0.985 349 V HN 0.817 nan 8.190 nan 0.000 0.459 350 Q N 2.904 122.740 119.800 0.061 0.000 2.394 350 Q HA 0.435 4.785 4.340 0.017 0.000 0.248 350 Q C -0.483 175.562 176.000 0.075 0.000 0.992 350 Q CA -0.167 55.679 55.803 0.072 0.000 0.888 350 Q CB 1.998 30.779 28.738 0.071 0.000 1.257 350 Q HN 0.516 nan 8.270 nan 0.000 0.462 351 V N 2.100 122.067 119.914 0.089 0.000 2.555 351 V HA 0.132 4.263 4.120 0.017 0.000 0.302 351 V C 0.889 177.036 176.094 0.088 0.000 1.038 351 V CA -0.387 61.966 62.300 0.089 0.000 0.887 351 V CB 1.697 33.584 31.823 0.106 0.000 0.991 351 V HN 0.785 nan 8.190 nan 0.000 0.434 352 E N 1.731 121.975 120.200 0.074 0.000 2.190 352 E HA 0.113 4.473 4.350 0.017 0.000 0.191 352 E C 0.541 177.185 176.600 0.074 0.000 0.978 352 E CA 0.556 56.997 56.400 0.067 0.000 0.839 352 E CB 0.645 30.377 29.700 0.054 0.000 0.787 352 E HN 0.546 nan 8.360 nan 0.000 0.473 353 S N 0.391 116.138 115.700 0.079 0.000 2.537 353 S HA 0.315 4.796 4.470 0.017 0.000 0.271 353 S C -2.815 171.839 174.600 0.091 0.000 1.148 353 S CA -1.379 56.872 58.200 0.085 0.000 0.868 353 S CB 1.433 64.674 63.200 0.068 0.000 1.115 353 S HN -0.127 nan 8.310 nan 0.000 0.461 354 P HA 0.545 nan 4.420 nan 0.000 0.292 354 P C -0.779 176.623 177.300 0.170 0.000 1.287 354 P CA -0.434 62.746 63.100 0.134 0.000 0.800 354 P CB 1.072 32.856 31.700 0.140 0.000 0.945 355 V N -0.216 119.797 119.914 0.166 0.000 3.102 355 V HA 0.806 4.936 4.120 0.017 0.000 0.312 355 V C 0.265 176.429 176.094 0.116 0.000 1.135 355 V CA -0.709 61.683 62.300 0.154 0.000 1.022 355 V CB 1.342 33.233 31.823 0.113 0.000 1.056 355 V HN 0.737 nan 8.190 nan 0.000 0.436 356 T N -0.862 113.669 114.554 -0.039 0.000 2.852 356 T HA 0.660 5.020 4.350 0.017 0.000 0.281 356 T C 1.369 175.848 174.700 -0.368 0.000 0.993 356 T CA 0.091 61.943 62.100 -0.413 0.000 0.933 356 T CB 1.154 69.592 68.868 -0.716 0.000 1.187 356 T HN 1.725 nan 8.240 nan 0.000 0.559 357 A N 0.146 122.644 122.820 -0.537 0.000 2.125 357 A HA 0.020 4.350 4.320 0.017 0.000 0.219 357 A C 2.179 179.522 177.584 -0.402 0.000 1.156 357 A CA 1.039 52.859 52.037 -0.362 0.000 0.671 357 A CB -0.914 17.879 19.000 -0.344 0.000 0.794 357 A HN 0.750 nan 8.150 nan 0.000 0.459 358 M N -1.530 117.696 119.600 -0.624 0.000 2.595 358 M HA 0.117 4.607 4.480 0.017 0.000 0.248 358 M C 1.530 177.547 176.300 -0.472 0.000 1.119 358 M CA 0.917 55.755 55.300 -0.770 0.000 1.079 358 M CB -1.039 30.484 32.600 -1.796 0.000 1.472 358 M HN 0.753 nan 8.290 nan 0.000 0.501 359 G N 0.031 108.686 108.800 -0.242 0.000 2.143 359 G HA2 -0.204 3.767 3.960 0.017 0.000 0.248 359 G HA3 -0.204 3.767 3.960 0.017 0.000 0.248 359 G C -0.596 174.429 174.900 0.208 0.000 0.991 359 G CA -0.212 44.889 45.100 0.000 0.000 0.689 359 G HN 0.432 nan 8.290 nan 0.000 0.522 360 W N 1.371 122.665 121.300 -0.009 0.000 2.322 360 W HA 0.577 5.249 4.660 0.020 0.000 0.307 360 W C 0.698 177.263 176.519 0.078 0.000 1.220 360 W CA -1.994 55.369 57.345 0.029 0.000 1.210 360 W CB 0.318 29.788 29.460 0.017 0.000 1.223 360 W HN 0.342 nan 8.180 nan 0.000 0.511 361 E N 2.725 123.116 120.200 0.318 0.000 2.465 361 E HA 0.036 4.396 4.350 0.017 0.000 0.260 361 E C -0.432 176.367 176.600 0.332 0.000 0.980 361 E CA -0.018 56.541 56.400 0.266 0.000 0.927 361 E CB 0.458 30.288 29.700 0.216 0.000 0.934 361 E HN 0.332 nan 8.360 nan 0.000 0.459 362 I N 3.938 124.705 120.570 0.329 0.000 2.291 362 I HA 0.264 4.444 4.170 0.017 0.000 0.292 362 I C -0.106 176.185 176.117 0.290 0.000 1.064 362 I CA -0.039 61.502 61.300 0.403 0.000 1.269 362 I CB 0.957 39.208 38.000 0.419 0.000 1.418 362 I HN 0.458 nan 8.210 nan 0.000 0.485 363 A N 8.788 131.804 122.820 0.326 0.000 3.007 363 A HA 0.479 4.809 4.320 0.017 0.000 0.314 363 A C -1.951 175.713 177.584 0.134 0.000 1.153 363 A CA -0.937 51.223 52.037 0.205 0.000 0.780 363 A CB 0.390 19.534 19.000 0.239 0.000 1.258 363 A HN 0.450 nan 8.150 nan 0.000 0.460 364 P HA -0.219 nan 4.420 nan 0.000 0.219 364 P C 1.236 178.441 177.300 -0.159 0.000 1.146 364 P CA 1.498 64.235 63.100 -0.605 0.000 0.808 364 P CB 0.228 31.523 31.700 -0.675 0.000 0.779 365 E N 0.602 120.778 120.200 -0.040 0.000 2.204 365 E HA -0.143 4.217 4.350 0.017 0.000 0.195 365 E C 2.143 178.836 176.600 0.155 0.000 0.990 365 E CA 1.676 58.108 56.400 0.053 0.000 0.821 365 E CB -1.747 27.965 29.700 0.020 0.000 0.750 365 E HN 0.216 nan 8.360 nan 0.000 0.477 366 G N 1.761 110.680 108.800 0.197 0.000 2.442 366 G HA2 -0.250 3.720 3.960 0.017 0.000 0.219 366 G HA3 -0.250 3.720 3.960 0.017 0.000 0.219 366 G C 1.562 176.265 174.900 -0.328 0.000 1.141 366 G CA 1.102 46.321 45.100 0.198 0.000 0.763 366 G HN 0.324 nan 8.290 nan 0.000 0.554 367 L N -0.678 120.252 121.223 -0.489 0.000 2.044 367 L HA 0.088 4.439 4.340 0.017 0.000 0.205 367 L C 2.491 179.251 176.870 -0.184 0.000 1.075 367 L CA 1.684 56.185 54.840 -0.565 0.000 0.747 367 L CB -0.875 41.092 42.059 -0.154 0.000 0.903 367 L HN 0.347 nan 8.230 nan 0.000 0.435 368 Y N 0.501 120.723 120.300 -0.130 0.000 2.097 368 Y HA -0.311 4.250 4.550 0.019 0.000 0.282 368 Y C 2.249 178.104 175.900 -0.075 0.000 1.152 368 Y CA 2.268 60.326 58.100 -0.069 0.000 1.136 368 Y CB -0.358 38.077 38.460 -0.042 0.000 0.975 368 Y HN 0.311 nan 8.280 nan 0.000 0.498 369 D N 0.207 120.604 120.400 -0.006 0.000 2.123 369 D HA -0.187 4.463 4.640 0.017 0.000 0.196 369 D C 2.156 178.337 176.300 -0.198 0.000 0.992 369 D CA 1.462 55.418 54.000 -0.073 0.000 0.833 369 D CB -0.598 40.263 40.800 0.101 0.000 0.954 369 D HN 0.421 nan 8.370 nan 0.000 0.455 370 L N 0.605 121.699 121.223 -0.216 0.000 1.994 370 L HA -0.131 4.220 4.340 0.017 0.000 0.208 370 L C 2.171 178.875 176.870 -0.275 0.000 1.071 370 L CA 1.509 56.200 54.840 -0.248 0.000 0.745 370 L CB -0.651 41.229 42.059 -0.298 0.000 0.892 370 L HN 0.010 nan 8.230 nan 0.000 0.431 371 L N -1.431 119.629 121.223 -0.270 0.000 2.046 371 L HA -0.215 4.135 4.340 0.017 0.000 0.208 371 L C 2.548 179.271 176.870 -0.245 0.000 1.077 371 L CA 1.047 55.750 54.840 -0.228 0.000 0.747 371 L CB -0.604 41.355 42.059 -0.167 0.000 0.896 371 L HN 0.322 nan 8.230 nan 0.000 0.432 372 M N -0.383 119.001 119.600 -0.360 0.000 2.132 372 M HA -0.080 4.411 4.480 0.017 0.000 0.263 372 M C 2.398 178.577 176.300 -0.203 0.000 1.065 372 M CA 1.797 56.902 55.300 -0.326 0.000 1.122 372 M CB -1.758 30.557 32.600 -0.475 0.000 1.365 372 M HN 0.308 nan 8.290 nan 0.000 0.411 373 G N 0.371 109.056 108.800 -0.192 0.000 2.404 373 G HA2 -0.146 3.824 3.960 0.017 0.000 0.215 373 G HA3 -0.146 3.824 3.960 0.017 0.000 0.215 373 G C 1.697 176.547 174.900 -0.082 0.000 1.174 373 G CA 0.492 45.510 45.100 -0.136 0.000 0.780 373 G HN 0.418 nan 8.290 nan 0.000 0.537 374 I N 0.887 121.409 120.570 -0.080 0.000 2.163 374 I HA -0.198 3.982 4.170 0.017 0.000 0.243 374 I C 3.009 179.152 176.117 0.045 0.000 1.085 374 I CA 1.615 62.929 61.300 0.023 0.000 1.347 374 I CB -0.511 37.433 38.000 -0.092 0.000 1.044 374 I HN 0.110 nan 8.210 nan 0.000 0.408 375 T N 0.344 114.880 114.554 -0.031 0.000 2.746 375 T HA -0.146 4.214 4.350 0.017 0.000 0.267 375 T C 2.015 176.694 174.700 -0.035 0.000 1.039 375 T CA 1.183 63.269 62.100 -0.023 0.000 1.142 375 T CB -0.218 68.618 68.868 -0.053 0.000 0.866 375 T HN 0.301 nan 8.240 nan 0.000 0.444 376 R N 0.433 120.890 120.500 -0.071 0.000 2.092 376 R HA -0.025 4.325 4.340 0.017 0.000 0.231 376 R C 2.643 178.873 176.300 -0.117 0.000 1.119 376 R CA 1.462 57.512 56.100 -0.083 0.000 0.970 376 R CB -0.504 29.740 30.300 -0.093 0.000 0.864 376 R HN 0.322 nan 8.270 nan 0.000 0.440 377 T N -0.491 113.960 114.554 -0.173 0.000 2.894 377 T HA -0.051 4.309 4.350 0.017 0.000 0.258 377 T C 0.844 175.253 174.700 -0.485 0.000 1.043 377 T CA 1.110 62.979 62.100 -0.385 0.000 1.141 377 T CB -0.050 68.485 68.868 -0.556 0.000 0.873 377 T HN 0.232 nan 8.240 nan 0.000 0.449 378 Y N 0.749 121.043 120.300 -0.011 0.000 2.481 378 Y HA 0.492 5.048 4.550 0.009 0.000 0.247 378 Y C 1.328 177.226 175.900 -0.004 0.000 1.151 378 Y CA -0.286 57.812 58.100 -0.004 0.000 1.238 378 Y CB 0.361 38.822 38.460 0.002 0.000 1.179 378 Y HN 0.349 nan 8.280 nan 0.000 0.524 379 G N 1.080 109.929 108.800 0.082 0.000 2.699 379 G HA2 -0.239 3.731 3.960 0.017 0.000 0.686 379 G HA3 -0.239 3.731 3.960 0.017 0.000 0.686 379 G C -0.548 174.382 174.900 0.051 0.000 1.301 379 G CA -0.934 44.198 45.100 0.053 0.000 0.816 379 G HN 0.137 nan 8.290 nan 0.000 0.595 380 K N 0.938 121.357 120.400 0.032 0.000 2.121 380 K HA 0.336 4.666 4.320 0.017 0.000 0.235 380 K C 1.159 177.783 176.600 0.040 0.000 1.200 380 K CA -0.267 56.035 56.287 0.025 0.000 1.115 380 K CB -0.735 31.773 32.500 0.013 0.000 1.474 380 K HN 0.631 nan 8.250 nan 0.000 0.295 381 L N 0.123 121.378 121.223 0.054 0.000 2.375 381 L HA 0.687 5.037 4.340 0.017 0.000 0.268 381 L C -2.565 174.349 176.870 0.073 0.000 1.058 381 L CA -2.522 52.360 54.840 0.070 0.000 0.803 381 L CB 0.796 42.903 42.059 0.079 0.000 1.212 381 L HN 0.136 nan 8.230 nan 0.000 0.451 382 P HA 0.299 nan 4.420 nan 0.000 0.267 382 P C -0.921 176.456 177.300 0.128 0.000 1.205 382 P CA 0.490 63.641 63.100 0.084 0.000 0.765 382 P CB 0.597 32.390 31.700 0.155 0.000 0.828 383 I N 3.794 124.369 120.570 0.007 0.000 2.498 383 I HA 0.342 4.523 4.170 0.017 0.000 0.290 383 I C -0.613 175.447 176.117 -0.094 0.000 1.032 383 I CA -0.867 60.480 61.300 0.077 0.000 1.073 383 I CB 1.544 39.586 38.000 0.069 0.000 1.251 383 I HN 0.262 nan 8.210 nan 0.000 0.426 384 Y N 5.662 126.038 120.300 0.126 0.000 2.352 384 Y HA 0.477 5.036 4.550 0.016 0.000 0.339 384 Y C 0.128 176.128 175.900 0.167 0.000 0.992 384 Y CA -0.680 57.479 58.100 0.097 0.000 1.100 384 Y CB 1.585 40.056 38.460 0.019 0.000 1.192 384 Y HN 0.344 nan 8.280 nan 0.000 0.458 385 I N 3.485 124.255 120.570 0.334 0.000 2.329 385 I HA 0.012 4.192 4.170 0.017 0.000 0.295 385 I C 0.976 177.253 176.117 0.268 0.000 1.109 385 I CA 0.204 61.671 61.300 0.279 0.000 1.297 385 I CB 0.533 38.721 38.000 0.312 0.000 1.433 385 I HN 0.810 nan 8.210 nan 0.000 0.509 386 T N 1.427 116.089 114.554 0.181 0.000 3.081 386 T HA 0.198 4.558 4.350 0.017 0.000 0.255 386 T C 0.495 175.237 174.700 0.071 0.000 1.113 386 T CA 0.231 62.348 62.100 0.029 0.000 1.082 386 T CB 0.010 68.822 68.868 -0.093 0.000 0.939 386 T HN 0.547 nan 8.240 nan 0.000 0.506 387 E N 0.519 120.767 120.200 0.079 0.000 2.335 387 E HA 0.571 4.932 4.350 0.017 0.000 0.280 387 E C -1.644 174.900 176.600 -0.092 0.000 0.918 387 E CA -0.859 55.595 56.400 0.090 0.000 0.765 387 E CB 1.755 31.495 29.700 0.068 0.000 1.218 387 E HN 0.180 nan 8.360 nan 0.000 0.425 388 N N 1.021 119.708 118.700 -0.022 0.000 2.521 388 N HA 0.649 5.399 4.740 0.017 0.000 0.269 388 N C -1.246 174.471 175.510 0.346 0.000 1.079 388 N CA -0.053 52.988 53.050 -0.015 0.000 0.980 388 N CB 2.118 40.778 38.487 0.289 0.000 1.667 388 N HN 0.679 nan 8.380 nan 0.000 0.498 389 G N 0.601 109.554 108.800 0.254 0.000 2.325 389 G HA2 0.768 4.738 3.960 0.017 0.000 0.295 389 G HA3 0.768 4.738 3.960 0.017 0.000 0.295 389 G C -1.951 172.811 174.900 -0.230 0.000 1.274 389 G CA -0.018 45.162 45.100 0.133 0.000 0.857 389 G HN 0.949 nan 8.290 nan 0.000 0.499 390 A N -1.471 121.168 122.820 -0.301 0.000 2.574 390 A HA 0.977 5.307 4.320 0.017 0.000 0.297 390 A C -0.354 176.692 177.584 -0.897 0.000 1.062 390 A CA 0.337 51.947 52.037 -0.713 0.000 0.686 390 A CB 1.330 19.640 19.000 -1.149 0.000 1.285 390 A HN 2.434 nan 8.150 nan 0.000 0.403 391 A N 1.147 123.085 122.820 -1.471 0.000 2.274 391 A HA 0.834 5.164 4.320 0.017 0.000 0.309 391 A C -1.038 175.872 177.584 -1.124 0.000 1.226 391 A CA -0.114 51.110 52.037 -1.356 0.000 0.853 391 A CB -0.144 17.901 19.000 -1.592 0.000 1.146 391 A HN 0.807 nan 8.150 nan 0.000 0.518 392 F N 0.065 119.822 119.950 -0.322 0.000 2.603 392 F HA 0.328 4.866 4.527 0.017 0.000 0.317 392 F C -0.168 175.567 175.800 -0.108 0.000 1.066 392 F CA -0.893 56.998 58.000 -0.182 0.000 0.941 392 F CB 1.844 40.769 39.000 -0.125 0.000 1.291 392 F HN 0.482 nan 8.300 nan 0.000 0.472 393 D N 1.997 122.484 120.400 0.145 0.000 2.545 393 D HA 0.067 4.718 4.640 0.017 0.000 0.227 393 D C -0.629 175.736 176.300 0.109 0.000 1.150 393 D CA 0.173 54.227 54.000 0.089 0.000 1.046 393 D CB -0.232 40.606 40.800 0.065 0.000 1.098 393 D HN 0.343 nan 8.370 nan 0.000 0.502 394 D N 1.562 122.050 120.400 0.145 0.000 2.389 394 D HA 0.119 4.769 4.640 0.017 0.000 0.247 394 D C 0.474 176.862 176.300 0.146 0.000 1.128 394 D CA 0.316 54.406 54.000 0.149 0.000 0.884 394 D CB 1.396 42.338 40.800 0.236 0.000 1.194 394 D HN 0.239 nan 8.370 nan 0.000 0.441 395 Q N 1.470 121.280 119.800 0.017 0.000 2.271 395 Q HA 0.327 4.678 4.340 0.017 0.000 0.268 395 Q C -2.543 173.349 176.000 -0.179 0.000 1.021 395 Q CA -1.752 54.025 55.803 -0.044 0.000 0.802 395 Q CB 2.637 31.373 28.738 -0.004 0.000 1.282 395 Q HN 0.125 nan 8.270 nan 0.000 0.431 396 P HA -0.051 nan 4.420 nan 0.000 0.268 396 P C -0.739 176.478 177.300 -0.140 0.000 1.205 396 P CA -0.075 62.852 63.100 -0.288 0.000 0.771 396 P CB 0.492 32.003 31.700 -0.315 0.000 0.858 397 D N 1.217 121.550 120.400 -0.111 0.000 2.447 397 D HA -0.008 4.642 4.640 0.017 0.000 0.265 397 D C 0.902 177.169 176.300 -0.056 0.000 1.250 397 D CA -0.132 53.827 54.000 -0.068 0.000 1.046 397 D CB 0.247 41.014 40.800 -0.055 0.000 1.095 397 D HN 0.346 nan 8.370 nan 0.000 0.555 398 Q N -0.707 119.070 119.800 -0.038 0.000 2.291 398 Q HA -0.045 4.305 4.340 0.017 0.000 0.205 398 Q C 1.537 177.520 176.000 -0.029 0.000 0.970 398 Q CA 1.070 56.856 55.803 -0.029 0.000 0.876 398 Q CB -0.112 28.614 28.738 -0.020 0.000 0.935 398 Q HN 0.422 nan 8.270 nan 0.000 0.455 399 S N -0.762 114.918 115.700 -0.033 0.000 2.558 399 S HA 0.180 4.661 4.470 0.017 0.000 0.217 399 S C 1.247 175.824 174.600 -0.038 0.000 0.975 399 S CA 0.539 58.721 58.200 -0.030 0.000 0.912 399 S CB 0.745 63.930 63.200 -0.025 0.000 0.776 399 S HN 0.624 nan 8.310 nan 0.000 0.526 400 G N 0.871 109.639 108.800 -0.054 0.000 2.157 400 G HA2 -0.207 3.763 3.960 0.017 0.000 0.239 400 G HA3 -0.207 3.763 3.960 0.017 0.000 0.239 400 G C -0.189 174.655 174.900 -0.094 0.000 0.982 400 G CA -0.420 44.637 45.100 -0.072 0.000 0.650 400 G HN 0.424 nan 8.290 nan 0.000 0.527 401 Q N -0.516 119.234 119.800 -0.084 0.000 2.227 401 Q HA 0.663 5.014 4.340 0.017 0.000 0.245 401 Q C 0.144 176.071 176.000 -0.122 0.000 0.926 401 Q CA -0.395 55.359 55.803 -0.081 0.000 0.895 401 Q CB 2.108 30.819 28.738 -0.045 0.000 1.230 401 Q HN 0.286 nan 8.270 nan 0.000 0.450 402 V N 3.462 123.305 119.914 -0.118 0.000 2.304 402 V HA 0.360 4.490 4.120 0.017 0.000 0.278 402 V C -0.795 175.269 176.094 -0.051 0.000 1.018 402 V CA -0.897 61.319 62.300 -0.140 0.000 0.814 402 V CB 0.956 32.650 31.823 -0.214 0.000 1.021 402 V HN 0.656 nan 8.190 nan 0.000 0.440 403 N N 4.402 123.074 118.700 -0.047 0.000 2.437 403 N HA 0.364 5.114 4.740 0.017 0.000 0.259 403 N C -0.701 174.790 175.510 -0.032 0.000 0.983 403 N CA -0.399 52.636 53.050 -0.025 0.000 0.937 403 N CB 1.943 40.413 38.487 -0.028 0.000 1.122 403 N HN 0.772 nan 8.380 nan 0.000 0.499 404 D N 1.450 121.836 120.400 -0.023 0.000 2.634 404 D HA 0.178 4.828 4.640 0.017 0.000 0.318 404 D C -1.941 174.290 176.300 -0.116 0.000 1.226 404 D CA -1.421 52.547 54.000 -0.053 0.000 0.899 404 D CB 1.146 41.961 40.800 0.024 0.000 1.025 404 D HN 0.225 nan 8.370 nan 0.000 0.501 405 P HA -0.196 nan 4.420 nan 0.000 0.219 405 P C 1.362 178.513 177.300 -0.250 0.000 1.146 405 P CA 1.083 64.085 63.100 -0.163 0.000 0.808 405 P CB 0.533 32.158 31.700 -0.126 0.000 0.779 406 Q N -0.460 119.090 119.800 -0.416 0.000 2.119 406 Q HA -0.130 4.220 4.340 0.017 0.000 0.201 406 Q C 2.533 178.202 176.000 -0.552 0.000 0.972 406 Q CA 1.085 56.482 55.803 -0.678 0.000 0.847 406 Q CB -0.288 27.610 28.738 -1.400 0.000 0.903 406 Q HN 0.217 nan 8.270 nan 0.000 0.433 407 R N 0.239 120.508 120.500 -0.385 0.000 2.073 407 R HA -0.101 4.249 4.340 0.017 0.000 0.229 407 R C 2.149 178.448 176.300 -0.002 0.000 1.120 407 R CA 0.864 56.971 56.100 0.011 0.000 0.967 407 R CB -0.043 30.358 30.300 0.167 0.000 0.862 407 R HN 0.064 nan 8.270 nan 0.000 0.436 408 V N 0.499 120.340 119.914 -0.122 0.000 2.282 408 V HA -0.230 3.900 4.120 0.017 0.000 0.249 408 V C 2.393 178.258 176.094 -0.382 0.000 1.057 408 V CA 2.185 64.237 62.300 -0.414 0.000 1.032 408 V CB -1.043 30.471 31.823 -0.516 0.000 0.645 408 V HN 0.681 nan 8.190 nan 0.000 0.447 409 G N -1.757 106.926 108.800 -0.195 0.000 2.440 409 G HA2 -0.351 3.619 3.960 0.017 0.000 0.218 409 G HA3 -0.351 3.619 3.960 0.017 0.000 0.218 409 G C 1.537 176.469 174.900 0.053 0.000 1.154 409 G CA 1.225 46.279 45.100 -0.076 0.000 0.767 409 G HN 0.561 nan 8.290 nan 0.000 0.552 410 Y N 0.653 120.949 120.300 -0.007 0.000 2.097 410 Y HA -0.086 4.474 4.550 0.017 0.000 0.282 410 Y C 2.473 178.473 175.900 0.166 0.000 1.152 410 Y CA 1.733 59.892 58.100 0.099 0.000 1.136 410 Y CB -0.372 38.081 38.460 -0.011 0.000 0.975 410 Y HN 0.209 nan 8.280 nan 0.000 0.498 411 F N 0.145 120.290 119.950 0.324 0.000 2.186 411 F HA -0.253 4.284 4.527 0.017 0.000 0.299 411 F C 2.553 178.510 175.800 0.261 0.000 1.090 411 F CA 1.414 59.594 58.000 0.301 0.000 1.307 411 F CB -0.449 38.671 39.000 0.200 0.000 1.019 411 F HN 0.092 nan 8.300 nan 0.000 0.489 412 Q N 0.036 119.962 119.800 0.210 0.000 2.061 412 Q HA -0.185 4.166 4.340 0.017 0.000 0.204 412 Q C 2.610 178.769 176.000 0.264 0.000 0.984 412 Q CA 1.572 57.566 55.803 0.318 0.000 0.846 412 Q CB -0.773 28.055 28.738 0.151 0.000 0.902 412 Q HN 0.527 nan 8.270 nan 0.000 0.421 413 G N -0.477 108.418 108.800 0.158 0.000 2.404 413 G HA2 -0.251 3.719 3.960 0.017 0.000 0.215 413 G HA3 -0.251 3.719 3.960 0.017 0.000 0.215 413 G C 0.784 175.692 174.900 0.012 0.000 1.174 413 G CA 1.079 46.202 45.100 0.039 0.000 0.780 413 G HN 0.356 nan 8.290 nan 0.000 0.537 414 H N 0.025 119.148 119.070 0.088 0.000 2.363 414 H HA 0.168 4.734 4.556 0.017 0.000 0.301 414 H C 2.572 178.061 175.328 0.268 0.000 1.074 414 H CA 1.001 57.152 56.048 0.173 0.000 1.354 414 H CB -0.037 29.829 29.762 0.175 0.000 1.397 414 H HN 0.300 nan 8.280 nan 0.000 0.516 415 I N -0.063 120.742 120.570 0.391 0.000 2.286 415 I HA -0.189 3.992 4.170 0.017 0.000 0.248 415 I C 2.653 178.977 176.117 0.345 0.000 1.115 415 I CA 1.197 62.672 61.300 0.292 0.000 1.392 415 I CB -0.452 37.716 38.000 0.280 0.000 1.065 415 I HN 0.369 nan 8.210 nan 0.000 0.418 416 G N 0.586 109.549 108.800 0.271 0.000 2.440 416 G HA2 -0.266 3.705 3.960 0.017 0.000 0.218 416 G HA3 -0.266 3.705 3.960 0.017 0.000 0.218 416 G C 1.862 176.832 174.900 0.117 0.000 1.154 416 G CA 0.870 46.075 45.100 0.175 0.000 0.767 416 G HN 0.493 nan 8.290 nan 0.000 0.552 417 A N 1.136 124.024 122.820 0.114 0.000 1.902 417 A HA 0.290 4.621 4.320 0.017 0.000 0.217 417 A C 2.827 180.537 177.584 0.210 0.000 1.181 417 A CA 2.212 54.320 52.037 0.117 0.000 0.623 417 A CB -0.795 18.248 19.000 0.072 0.000 0.818 417 A HN 0.809 nan 8.150 nan 0.000 0.443 418 A N -0.229 122.737 122.820 0.245 0.000 1.902 418 A HA -0.173 4.157 4.320 0.017 0.000 0.217 418 A C 2.180 179.858 177.584 0.158 0.000 1.181 418 A CA 2.156 54.355 52.037 0.268 0.000 0.623 418 A CB -0.437 18.803 19.000 0.401 0.000 0.818 418 A HN 0.453 nan 8.150 nan 0.000 0.443 419 R N 0.062 120.609 120.500 0.078 0.000 2.096 419 R HA -0.042 4.309 4.340 0.017 0.000 0.235 419 R C 2.233 178.433 176.300 -0.166 0.000 1.127 419 R CA 1.759 57.670 56.100 -0.316 0.000 0.968 419 R CB -0.469 29.577 30.300 -0.423 0.000 0.861 419 R HN 0.569 nan 8.270 nan 0.000 0.440 420 R N -0.459 120.037 120.500 -0.007 0.000 2.096 420 R HA -0.027 4.323 4.340 0.017 0.000 0.235 420 R C 2.213 178.646 176.300 0.223 0.000 1.127 420 R CA 1.312 57.443 56.100 0.052 0.000 0.968 420 R CB -0.438 29.840 30.300 -0.038 0.000 0.861 420 R HN 0.293 nan 8.270 nan 0.000 0.440 421 A N 1.382 124.371 122.820 0.281 0.000 1.902 421 A HA -0.167 4.164 4.320 0.017 0.000 0.217 421 A C 2.082 179.675 177.584 0.015 0.000 1.181 421 A CA 1.058 53.155 52.037 0.100 0.000 0.623 421 A CB -0.466 18.525 19.000 -0.015 0.000 0.818 421 A HN 0.213 nan 8.150 nan 0.000 0.443 422 L N -0.105 121.108 121.223 -0.017 0.000 2.017 422 L HA -0.075 4.275 4.340 0.017 0.000 0.208 422 L C 2.686 179.515 176.870 -0.069 0.000 1.073 422 L CA 2.254 57.055 54.840 -0.065 0.000 0.745 422 L CB -0.989 40.974 42.059 -0.160 0.000 0.894 422 L HN 0.353 nan 8.230 nan 0.000 0.432 423 A N -1.088 121.684 122.820 -0.080 0.000 1.940 423 A HA -0.206 4.124 4.320 0.017 0.000 0.219 423 A C 1.719 179.294 177.584 -0.014 0.000 1.176 423 A CA 1.926 53.927 52.037 -0.061 0.000 0.631 423 A CB -0.719 18.240 19.000 -0.067 0.000 0.814 423 A HN 0.547 nan 8.150 nan 0.000 0.446 424 D N -1.608 118.808 120.400 0.027 0.000 2.325 424 D HA 0.339 4.989 4.640 0.017 0.000 0.225 424 D C 1.155 177.454 176.300 -0.002 0.000 1.096 424 D CA 1.040 55.064 54.000 0.039 0.000 0.844 424 D CB 0.189 41.067 40.800 0.129 0.000 0.925 424 D HN 0.595 nan 8.370 nan 0.000 0.513 425 G N -0.348 108.442 108.800 -0.016 0.000 2.168 425 G HA2 -0.235 3.735 3.960 0.017 0.000 0.197 425 G HA3 -0.235 3.735 3.960 0.017 0.000 0.197 425 G C 0.267 175.151 174.900 -0.028 0.000 0.997 425 G CA -0.191 44.896 45.100 -0.022 0.000 0.658 425 G HN 0.231 nan 8.290 nan 0.000 0.513 426 V N 1.382 121.274 119.914 -0.037 0.000 2.555 426 V HA 0.374 4.504 4.120 0.017 0.000 0.286 426 V C 0.706 176.794 176.094 -0.009 0.000 1.044 426 V CA 0.203 62.483 62.300 -0.033 0.000 1.026 426 V CB 1.668 33.461 31.823 -0.049 0.000 0.981 426 V HN 0.302 nan 8.190 nan 0.000 0.480 427 D N 4.232 124.630 120.400 -0.004 0.000 2.688 427 D HA 0.125 4.775 4.640 0.017 0.000 0.228 427 D C -0.302 175.989 176.300 -0.015 0.000 1.116 427 D CA -0.312 53.687 54.000 -0.002 0.000 1.023 427 D CB -0.081 40.721 40.800 0.002 0.000 1.100 427 D HN 0.342 nan 8.370 nan 0.000 0.487 428 L N 2.976 124.217 121.223 0.029 0.000 2.313 428 L HA 0.281 4.631 4.340 0.017 0.000 0.282 428 L C 1.077 177.995 176.870 0.080 0.000 1.092 428 L CA 0.236 55.121 54.840 0.076 0.000 0.831 428 L CB 0.700 42.892 42.059 0.221 0.000 1.159 428 L HN 0.114 nan 8.230 nan 0.000 0.442 429 R N 3.626 123.941 120.500 -0.309 0.000 2.307 429 R HA 0.471 4.822 4.340 0.017 0.000 0.200 429 R C 0.356 176.077 176.300 -0.965 0.000 0.893 429 R CA 0.459 56.203 56.100 -0.594 0.000 1.042 429 R CB 0.721 30.399 30.300 -1.037 0.000 1.059 429 R HN 0.768 nan 8.270 nan 0.000 0.530 430 G N -0.216 108.020 108.800 -0.940 0.000 2.523 430 G HA2 0.373 4.343 3.960 0.017 0.000 0.291 430 G HA3 0.373 4.343 3.960 0.017 0.000 0.291 430 G C -2.294 172.419 174.900 -0.312 0.000 1.450 430 G CA -0.548 43.939 45.100 -1.021 0.000 0.790 430 G HN 0.044 nan 8.290 nan 0.000 0.496 431 Y N 0.381 120.420 120.300 -0.434 0.000 2.361 431 Y HA 0.677 5.237 4.550 0.017 0.000 0.328 431 Y C -1.848 174.087 175.900 0.060 0.000 1.044 431 Y CA -1.168 56.972 58.100 0.067 0.000 1.085 431 Y CB 1.710 40.312 38.460 0.236 0.000 1.194 431 Y HN 0.524 nan 8.280 nan 0.000 0.438 432 Y N 4.847 125.019 120.300 -0.213 0.000 2.356 432 Y HA 0.671 5.231 4.550 0.017 0.000 0.334 432 Y C 0.313 176.098 175.900 -0.193 0.000 0.958 432 Y CA -0.899 57.165 58.100 -0.061 0.000 1.196 432 Y CB 1.505 39.973 38.460 0.013 0.000 1.137 432 Y HN 0.811 nan 8.280 nan 0.000 0.485 433 A N 4.621 127.477 122.820 0.061 0.000 2.492 433 A HA 0.036 4.366 4.320 0.017 0.000 0.254 433 A C -0.580 177.182 177.584 0.296 0.000 1.091 433 A CA -0.391 51.727 52.037 0.134 0.000 0.768 433 A CB 0.151 19.023 19.000 -0.213 0.000 1.028 433 A HN 0.865 nan 8.150 nan 0.000 0.498 434 W N 3.904 125.362 121.300 0.264 0.000 2.332 434 W HA 0.493 5.164 4.660 0.019 0.000 0.306 434 W C -0.326 176.426 176.519 0.387 0.000 1.149 434 W CA -0.086 57.419 57.345 0.266 0.000 1.271 434 W CB 1.436 31.052 29.460 0.259 0.000 1.243 434 W HN 0.699 nan 8.180 nan 0.000 0.459 435 S N 4.323 119.939 115.700 -0.140 0.000 2.632 435 S HA 0.281 4.761 4.470 0.017 0.000 0.289 435 S C 0.434 174.903 174.600 -0.217 0.000 1.115 435 S CA -0.735 57.058 58.200 -0.679 0.000 0.889 435 S CB 1.589 63.936 63.200 -1.422 0.000 1.116 435 S HN 0.535 nan 8.310 nan 0.000 0.486 436 L N 2.775 123.894 121.223 -0.172 0.000 2.043 436 L HA 0.274 4.625 4.340 0.017 0.000 0.212 436 L C -0.134 176.714 176.870 -0.038 0.000 1.075 436 L CA 1.985 56.814 54.840 -0.018 0.000 0.752 436 L CB -0.391 41.704 42.059 0.059 0.000 0.891 436 L HN 0.636 nan 8.230 nan 0.000 0.432 437 L N -0.463 120.696 121.223 -0.108 0.000 2.401 437 L HA 0.360 4.710 4.340 0.017 0.000 0.266 437 L C -0.671 176.176 176.870 -0.037 0.000 0.991 437 L CA -1.240 53.564 54.840 -0.061 0.000 0.818 437 L CB 1.492 43.516 42.059 -0.059 0.000 1.321 437 L HN -0.181 nan 8.230 nan 0.000 0.413 438 D N 2.921 123.332 120.400 0.019 0.000 2.506 438 D HA 0.102 4.752 4.640 0.017 0.000 0.234 438 D C -0.388 176.108 176.300 0.326 0.000 1.143 438 D CA 0.690 54.776 54.000 0.143 0.000 0.871 438 D CB 0.429 41.281 40.800 0.086 0.000 1.190 438 D HN 0.676 nan 8.370 nan 0.000 0.459 439 N N 0.041 118.947 118.700 0.343 0.000 3.344 439 N HA 0.181 4.931 4.740 0.017 0.000 0.296 439 N C -1.136 174.408 175.510 0.056 0.000 1.571 439 N CA -0.790 52.440 53.050 0.299 0.000 0.844 439 N CB 0.584 39.115 38.487 0.073 0.000 1.718 439 N HN 0.209 nan 8.380 nan 0.000 0.589 440 F N 1.575 121.333 119.950 -0.321 0.000 2.462 440 F HA 0.185 4.722 4.527 0.017 0.000 0.360 440 F C 0.653 176.011 175.800 -0.736 0.000 1.134 440 F CA -0.271 57.236 58.000 -0.820 0.000 1.148 440 F CB 0.379 38.908 39.000 -0.786 0.000 1.147 440 F HN 0.562 nan 8.300 nan 0.000 0.550 441 E N 7.289 126.901 120.200 -0.979 0.000 2.261 441 E HA 0.177 4.537 4.350 0.017 0.000 0.308 441 E C -0.241 175.894 176.600 -0.775 0.000 1.400 441 E CA -0.042 55.939 56.400 -0.699 0.000 1.542 441 E CB -0.518 29.063 29.700 -0.198 0.000 1.369 441 E HN 0.721 nan 8.360 nan 0.000 0.493 442 W N 0.745 121.415 121.300 -1.051 0.000 2.152 442 W HA -0.471 4.200 4.660 0.019 0.000 0.285 442 W C 1.796 178.048 176.519 -0.445 0.000 1.275 442 W CA 0.797 57.669 57.345 -0.788 0.000 1.220 442 W CB -1.650 27.386 29.460 -0.707 0.000 0.889 442 W HN 0.311 nan 8.180 nan 0.000 0.529 443 A N 0.026 123.070 122.820 0.374 0.000 2.121 443 A HA -0.129 4.201 4.320 0.017 0.000 0.218 443 A C 1.574 179.240 177.584 0.136 0.000 1.154 443 A CA 1.902 54.177 52.037 0.397 0.000 0.679 443 A CB -0.572 18.785 19.000 0.595 0.000 0.795 443 A HN 0.475 nan 8.150 nan 0.000 0.458 444 E N -0.402 119.802 120.200 0.008 0.000 2.482 444 E HA 0.163 4.523 4.350 0.017 0.000 0.196 444 E C 1.573 178.038 176.600 -0.226 0.000 1.047 444 E CA 0.563 56.919 56.400 -0.073 0.000 0.869 444 E CB -0.571 29.093 29.700 -0.060 0.000 0.836 444 E HN 0.619 nan 8.360 nan 0.000 0.520 445 G N 1.564 110.059 108.800 -0.508 0.000 2.614 445 G HA2 -0.359 3.611 3.960 0.017 0.000 0.303 445 G HA3 -0.359 3.611 3.960 0.017 0.000 0.303 445 G C 0.369 174.815 174.900 -0.757 0.000 1.270 445 G CA 0.645 45.309 45.100 -0.727 0.000 0.988 445 G HN 0.359 nan 8.290 nan 0.000 0.551 446 Y N 1.851 122.042 120.300 -0.183 0.000 2.470 446 Y HA 0.332 4.892 4.550 0.018 0.000 0.284 446 Y C 2.759 178.590 175.900 -0.115 0.000 1.188 446 Y CA 0.968 58.930 58.100 -0.230 0.000 1.269 446 Y CB 0.131 38.359 38.460 -0.388 0.000 1.094 446 Y HN 0.552 nan 8.280 nan 0.000 0.518 447 S N -1.102 114.583 115.700 -0.026 0.000 2.522 447 S HA 0.047 4.527 4.470 0.017 0.000 0.227 447 S C 0.487 175.068 174.600 -0.031 0.000 0.986 447 S CA 0.179 58.375 58.200 -0.006 0.000 0.929 447 S CB 0.028 63.216 63.200 -0.020 0.000 0.769 447 S HN -0.024 nan 8.310 nan 0.000 0.529 448 K N 1.608 121.978 120.400 -0.051 0.000 2.397 448 K HA 0.453 4.783 4.320 0.017 0.000 0.253 448 K C -0.995 175.606 176.600 0.001 0.000 0.932 448 K CA -0.257 55.980 56.287 -0.084 0.000 0.795 448 K CB 1.918 34.354 32.500 -0.105 0.000 1.159 448 K HN 0.206 nan 8.250 nan 0.000 0.424 449 R N 2.471 122.937 120.500 -0.056 0.000 2.337 449 R HA 0.352 4.703 4.340 0.017 0.000 0.319 449 R C 0.072 176.348 176.300 -0.040 0.000 0.954 449 R CA -0.295 55.835 56.100 0.049 0.000 0.840 449 R CB 0.565 30.917 30.300 0.087 0.000 1.164 449 R HN 0.506 nan 8.270 nan 0.000 0.472 450 F N 0.347 120.331 119.950 0.056 0.000 2.695 450 F HA 0.222 4.759 4.527 0.017 0.000 0.303 450 F C 1.642 177.486 175.800 0.073 0.000 1.091 450 F CA -0.281 57.773 58.000 0.090 0.000 1.300 450 F CB 0.885 40.036 39.000 0.251 0.000 1.071 450 F HN 0.593 nan 8.300 nan 0.000 0.578 451 G N 0.973 109.891 108.800 0.196 0.000 2.527 451 G HA2 0.270 4.240 3.960 0.017 0.000 0.248 451 G HA3 0.270 4.240 3.960 0.017 0.000 0.248 451 G C 1.096 176.106 174.900 0.184 0.000 1.231 451 G CA -0.377 44.798 45.100 0.125 0.000 0.838 451 G HN 0.427 nan 8.290 nan 0.000 0.570 452 I N -1.168 119.502 120.570 0.168 0.000 3.419 452 I HA 0.373 4.553 4.170 0.017 0.000 0.286 452 I C 0.256 176.464 176.117 0.151 0.000 1.268 452 I CA 0.245 61.659 61.300 0.190 0.000 1.414 452 I CB -0.020 38.076 38.000 0.160 0.000 1.074 452 I HN 0.116 nan 8.210 nan 0.000 0.457 453 I N 0.965 121.603 120.570 0.113 0.000 2.406 453 I HA 0.269 4.449 4.170 0.017 0.000 0.290 453 I C -0.839 175.338 176.117 0.101 0.000 0.999 453 I CA -0.935 60.423 61.300 0.098 0.000 1.124 453 I CB 1.513 39.542 38.000 0.049 0.000 1.289 453 I HN 0.007 nan 8.210 nan 0.000 0.441 454 Y N 6.923 127.219 120.300 -0.006 0.000 2.377 454 Y HA 0.380 4.941 4.550 0.017 0.000 0.330 454 Y C -0.494 175.336 175.900 -0.117 0.000 1.108 454 Y CA -0.052 58.028 58.100 -0.033 0.000 1.308 454 Y CB 0.910 39.360 38.460 -0.017 0.000 1.216 454 Y HN 0.250 nan 8.280 nan 0.000 0.518 455 V N 6.604 126.104 119.914 -0.689 0.000 2.409 455 V HA 0.141 4.271 4.120 0.017 0.000 0.291 455 V C -0.565 174.888 176.094 -1.070 0.000 1.020 455 V CA -1.060 60.762 62.300 -0.797 0.000 0.848 455 V CB 1.509 32.723 31.823 -1.015 0.000 0.990 455 V HN 0.721 nan 8.190 nan 0.000 0.430 456 D N 3.624 123.698 120.400 -0.544 0.000 2.339 456 D HA 0.215 4.865 4.640 0.017 0.000 0.241 456 D C 0.556 176.641 176.300 -0.359 0.000 1.183 456 D CA -0.116 53.703 54.000 -0.301 0.000 0.859 456 D CB 0.902 41.698 40.800 -0.007 0.000 1.067 456 D HN 0.422 nan 8.370 nan 0.000 0.484 457 F N 1.934 121.787 119.950 -0.162 0.000 2.604 457 F HA 0.008 4.546 4.527 0.017 0.000 0.298 457 F C 2.172 177.890 175.800 -0.138 0.000 1.131 457 F CA 0.361 58.242 58.000 -0.197 0.000 1.457 457 F CB 0.269 39.059 39.000 -0.349 0.000 1.095 457 F HN 0.420 nan 8.300 nan 0.000 0.574 458 E N -0.548 119.675 120.200 0.039 0.000 2.158 458 E HA -0.116 4.244 4.350 0.017 0.000 0.191 458 E C 1.978 178.580 176.600 0.003 0.000 0.982 458 E CA 1.717 58.130 56.400 0.022 0.000 0.823 458 E CB -0.093 29.624 29.700 0.028 0.000 0.766 458 E HN 0.403 nan 8.360 nan 0.000 0.468 459 T N -3.281 111.263 114.554 -0.017 0.000 2.975 459 T HA 0.050 4.411 4.350 0.017 0.000 0.257 459 T C 0.763 175.440 174.700 -0.039 0.000 1.003 459 T CA -0.267 61.821 62.100 -0.020 0.000 0.932 459 T CB 0.678 69.538 68.868 -0.012 0.000 1.087 459 T HN -0.139 nan 8.240 nan 0.000 0.512 460 Q N 0.202 119.955 119.800 -0.078 0.000 2.362 460 Q HA -0.204 4.146 4.340 0.017 0.000 0.220 460 Q C 0.098 176.036 176.000 -0.103 0.000 0.713 460 Q CA 0.858 56.596 55.803 -0.108 0.000 1.345 460 Q CB -1.954 26.758 28.738 -0.043 0.000 1.570 460 Q HN 0.875 nan 8.270 nan 0.000 0.701 461 Q N 0.882 120.634 119.800 -0.079 0.000 2.300 461 Q HA 0.193 4.543 4.340 0.017 0.000 0.280 461 Q C -0.441 175.527 176.000 -0.054 0.000 1.033 461 Q CA 0.386 56.162 55.803 -0.045 0.000 0.903 461 Q CB 0.520 29.253 28.738 -0.009 0.000 1.195 461 Q HN 0.064 nan 8.270 nan 0.000 0.386 462 R N 1.926 122.406 120.500 -0.033 0.000 2.407 462 R HA 0.453 4.804 4.340 0.017 0.000 0.303 462 R C -1.013 175.306 176.300 0.033 0.000 0.981 462 R CA -0.143 55.949 56.100 -0.015 0.000 0.905 462 R CB 2.039 32.323 30.300 -0.026 0.000 1.099 462 R HN 0.472 nan 8.270 nan 0.000 0.459 463 T N 3.336 117.941 114.554 0.085 0.000 2.879 463 T HA 0.350 4.711 4.350 0.017 0.000 0.290 463 T C -0.242 174.509 174.700 0.084 0.000 0.993 463 T CA -0.790 61.354 62.100 0.073 0.000 0.975 463 T CB 0.852 69.757 68.868 0.061 0.000 0.981 463 T HN 0.247 nan 8.240 nan 0.000 0.439 464 L N 3.606 124.863 121.223 0.057 0.000 2.513 464 L HA 0.207 4.557 4.340 0.017 0.000 0.272 464 L C 0.986 177.903 176.870 0.077 0.000 1.187 464 L CA 0.012 54.894 54.840 0.070 0.000 0.895 464 L CB 0.104 42.197 42.059 0.056 0.000 1.147 464 L HN 0.468 nan 8.230 nan 0.000 0.483 465 K N 2.138 122.602 120.400 0.107 0.000 2.120 465 K HA 0.036 4.366 4.320 0.017 0.000 0.245 465 K C 0.837 177.501 176.600 0.107 0.000 1.024 465 K CA -0.504 55.844 56.287 0.102 0.000 0.906 465 K CB 0.709 33.293 32.500 0.140 0.000 1.051 465 K HN 0.533 nan 8.250 nan 0.000 0.491 466 Q N 1.147 121.000 119.800 0.089 0.000 2.112 466 Q HA -0.240 4.111 4.340 0.017 0.000 0.206 466 Q C 1.767 177.876 176.000 0.181 0.000 0.987 466 Q CA 2.509 58.376 55.803 0.106 0.000 0.858 466 Q CB -0.045 28.731 28.738 0.063 0.000 0.905 466 Q HN 0.759 nan 8.270 nan 0.000 0.420 467 S N -0.133 115.679 115.700 0.187 0.000 2.382 467 S HA -0.126 4.354 4.470 0.017 0.000 0.228 467 S C 2.065 176.868 174.600 0.339 0.000 1.027 467 S CA 0.994 59.362 58.200 0.280 0.000 0.991 467 S CB -0.519 62.873 63.200 0.320 0.000 0.823 467 S HN 0.511 nan 8.310 nan 0.000 0.469 468 A N 1.845 124.812 122.820 0.245 0.000 1.877 468 A HA -0.135 4.195 4.320 0.017 0.000 0.216 468 A C 2.374 180.081 177.584 0.206 0.000 1.186 468 A CA 1.586 53.757 52.037 0.222 0.000 0.620 468 A CB -0.876 18.216 19.000 0.154 0.000 0.822 468 A HN 0.662 nan 8.150 nan 0.000 0.443 469 Q N -2.023 117.883 119.800 0.177 0.000 2.050 469 Q HA -0.243 4.107 4.340 0.017 0.000 0.202 469 Q C 1.964 178.056 176.000 0.154 0.000 0.980 469 Q CA 1.759 57.639 55.803 0.129 0.000 0.840 469 Q CB -0.316 28.489 28.738 0.110 0.000 0.898 469 Q HN 0.886 nan 8.270 nan 0.000 0.424 470 W N 0.256 121.585 121.300 0.048 0.000 2.358 470 W HA -0.278 4.392 4.660 0.017 0.000 0.303 470 W C 2.040 178.580 176.519 0.036 0.000 1.208 470 W CA 1.462 58.835 57.345 0.045 0.000 1.274 470 W CB -0.329 29.183 29.460 0.087 0.000 1.138 470 W HN 0.156 nan 8.180 nan 0.000 0.515 471 Y N 1.606 121.971 120.300 0.107 0.000 2.200 471 Y HA -0.197 4.363 4.550 0.017 0.000 0.290 471 Y C 2.801 178.497 175.900 -0.341 0.000 1.137 471 Y CA 2.447 60.427 58.100 -0.200 0.000 1.163 471 Y CB -1.103 37.334 38.460 -0.037 0.000 0.988 471 Y HN 0.053 nan 8.280 nan 0.000 0.518 472 R N 0.288 120.673 120.500 -0.192 0.000 2.103 472 R HA -0.202 4.148 4.340 0.017 0.000 0.242 472 R C 1.698 177.779 176.300 -0.365 0.000 1.142 472 R CA 2.288 58.220 56.100 -0.279 0.000 0.960 472 R CB -0.440 29.784 30.300 -0.126 0.000 0.858 472 R HN 0.273 nan 8.270 nan 0.000 0.439 473 D N -0.098 120.097 120.400 -0.342 0.000 2.117 473 D HA -0.123 4.528 4.640 0.017 0.000 0.197 473 D C 2.004 177.987 176.300 -0.529 0.000 0.987 473 D CA 1.342 55.119 54.000 -0.372 0.000 0.829 473 D CB -0.214 40.392 40.800 -0.323 0.000 0.961 473 D HN 0.136 nan 8.370 nan 0.000 0.460 474 V N 1.374 120.822 119.914 -0.777 0.000 2.287 474 V HA -0.235 3.896 4.120 0.017 0.000 0.248 474 V C 2.541 178.026 176.094 -1.014 0.000 1.053 474 V CA 1.197 62.941 62.300 -0.928 0.000 1.027 474 V CB -0.401 30.718 31.823 -1.173 0.000 0.646 474 V HN 0.195 nan 8.190 nan 0.000 0.447 475 I N 0.504 120.401 120.570 -1.122 0.000 2.179 475 I HA -0.252 3.928 4.170 0.017 0.000 0.242 475 I C 2.664 178.480 176.117 -0.502 0.000 1.088 475 I CA 1.609 62.289 61.300 -1.033 0.000 1.357 475 I CB -0.648 36.868 38.000 -0.806 0.000 1.051 475 I HN 0.297 nan 8.210 nan 0.000 0.409 476 A N 0.267 122.853 122.820 -0.389 0.000 1.972 476 A HA -0.238 4.092 4.320 0.017 0.000 0.219 476 A C 2.123 179.601 177.584 -0.178 0.000 1.169 476 A CA 1.866 53.768 52.037 -0.225 0.000 0.635 476 A CB -0.827 18.057 19.000 -0.193 0.000 0.810 476 A HN 0.540 nan 8.150 nan 0.000 0.446 477 N N -0.796 117.765 118.700 -0.232 0.000 2.463 477 N HA -0.136 4.614 4.740 0.017 0.000 0.181 477 N C 0.152 175.610 175.510 -0.087 0.000 1.078 477 N CA 0.608 53.565 53.050 -0.156 0.000 0.902 477 N CB -0.057 38.315 38.487 -0.192 0.000 0.970 477 N HN 0.324 nan 8.380 nan 0.000 0.451 478 N N 0.021 118.656 118.700 -0.108 0.000 2.727 478 N HA -0.165 4.586 4.740 0.017 0.000 0.249 478 N C -0.586 175.054 175.510 0.217 0.000 1.048 478 N CA 1.195 54.315 53.050 0.118 0.000 0.714 478 N CB -1.240 37.382 38.487 0.225 0.000 0.959 478 N HN 0.627 nan 8.380 nan 0.000 0.544 479 G N -2.183 106.602 108.800 -0.025 0.000 2.341 479 G HA2 0.280 4.250 3.960 0.017 0.000 0.293 479 G HA3 0.280 4.250 3.960 0.017 0.000 0.293 479 G C -0.869 173.990 174.900 -0.069 0.000 1.298 479 G CA -0.534 44.660 45.100 0.158 0.000 0.868 479 G HN 0.239 nan 8.290 nan 0.000 0.540 480 L N 0.477 121.732 121.223 0.054 0.000 2.472 480 L HA 0.597 4.948 4.340 0.017 0.000 0.260 480 L C 0.622 177.481 176.870 -0.018 0.000 1.209 480 L CA -0.118 54.722 54.840 -0.001 0.000 0.817 480 L CB 0.446 42.588 42.059 0.139 0.000 1.106 480 L HN 0.806 nan 8.230 nan 0.000 0.479 481 E N 0.000 120.193 120.200 -0.012 0.000 2.725 481 E HA 0.000 4.360 4.350 0.017 0.000 0.291 481 E CA 0.000 56.403 56.400 0.005 0.000 0.976 481 E CB 0.000 29.710 29.700 0.017 0.000 0.812 481 E HN 0.000 nan 8.360 nan 0.000 0.440