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 1kix_1_A DATA FIRST_RESID 36 DATA SEQUENCE YEYVELAKAS LTSAQPQHFY AVVIDATFPY KTNQERYICS LKIVDPTLYL DATA SEQUENCE KQQKGAGDAS DYATLVLYAK RFEDLPIIHR AGDIIRVHRA TLRLYNGQRQ DATA SEQUENCE FNANVFYSSS WALFSTDKRS VTQEINNQXX XXDTTPFSFS SKHATIEKNE DATA SEQUENCE ISILQNLRKW ANQYFSSYSV ISSDMYTALN KAQAQKGDFD VVAKILQVHE DATA SEQUENCE LDEYTNELKL KDASGQVFYT LSLKLKFPHV RTGEVVRIRS ATYDETSTQK DATA SEQUENCE KVLILSHYSN IITFIQSSKL AKELRAKIQD DHSXXXXXXX XXXSLNAVVL DATA SEQUENCE TEVDKKHAAL PSTSLQDLFH HADSDKELQA QDTFRTQFYV TKIEPSDVKE DATA SEQUENCE WVKGYDRKTK KSSSLKGASG KGDNIFQVQF LVKDASTQLN NNTYRVLLYT DATA SEQUENCE QDGLGANFFN VKADNLHKNA DARKKLEDSA ELLTKFNSYV DAVVERRNGF DATA SEQUENCE YLIKDTKLIY 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.626 175.900 -0.456 0.000 1.272 36 Y CA 0.000 57.819 58.100 -0.468 0.000 1.940 36 Y CB 0.000 38.089 38.460 -0.619 0.000 1.050 37 E N 3.027 123.108 120.200 -0.199 0.000 2.171 37 E HA 0.523 4.873 4.350 -0.000 0.000 0.271 37 E C -1.568 174.904 176.600 -0.214 0.000 0.916 37 E CA -0.757 55.563 56.400 -0.133 0.000 0.774 37 E CB 1.275 30.977 29.700 0.003 0.000 1.128 37 E HN 0.522 nan 8.360 nan 0.000 0.403 38 Y N 1.389 121.814 120.300 0.208 0.000 2.420 38 Y HA 0.470 5.020 4.550 -0.000 0.000 0.334 38 Y C -0.029 175.972 175.900 0.169 0.000 1.094 38 Y CA -0.776 57.464 58.100 0.233 0.000 1.126 38 Y CB 1.742 40.347 38.460 0.243 0.000 1.217 38 Y HN 0.225 nan 8.280 nan 0.000 0.462 39 V N 2.491 122.599 119.914 0.322 0.000 2.769 39 V HA 0.455 4.575 4.120 -0.000 0.000 0.312 39 V C -0.687 175.509 176.094 0.169 0.000 1.061 39 V CA -0.797 61.622 62.300 0.200 0.000 0.931 39 V CB 1.915 33.834 31.823 0.161 0.000 1.010 39 V HN 0.881 nan 8.190 nan 0.000 0.433 40 E N 3.914 124.163 120.200 0.082 0.000 2.366 40 E HA 0.258 4.608 4.350 -0.000 0.000 0.266 40 E C 0.911 177.502 176.600 -0.016 0.000 1.051 40 E CA -0.281 56.123 56.400 0.008 0.000 0.884 40 E CB 1.419 31.099 29.700 -0.033 0.000 1.006 40 E HN 0.651 nan 8.360 nan 0.000 0.417 41 L N 1.626 122.785 121.223 -0.107 0.000 2.034 41 L HA -0.322 4.018 4.340 -0.000 0.000 0.217 41 L C 2.162 179.088 176.870 0.094 0.000 1.077 41 L CA 1.776 56.577 54.840 -0.066 0.000 0.769 41 L CB -0.532 41.457 42.059 -0.117 0.000 0.890 41 L HN 0.648 nan 8.230 nan 0.000 0.435 42 A N -0.811 122.024 122.820 0.026 0.000 2.167 42 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 42 A C 2.052 179.650 177.584 0.024 0.000 1.151 42 A CA 0.983 53.032 52.037 0.020 0.000 0.735 42 A CB -0.155 18.839 19.000 -0.011 0.000 0.802 42 A HN 0.381 nan 8.150 nan 0.000 0.467 43 K N -0.333 120.090 120.400 0.039 0.000 2.358 43 K HA 0.357 4.677 4.320 -0.000 0.000 0.200 43 K C 0.514 177.155 176.600 0.067 0.000 1.030 43 K CA 0.256 56.567 56.287 0.040 0.000 1.097 43 K CB 0.483 33.002 32.500 0.031 0.000 0.862 43 K HN 0.363 nan 8.250 nan 0.000 0.534 44 A N 1.798 124.689 122.820 0.117 0.000 2.511 44 A HA 0.061 4.381 4.320 -0.000 0.000 0.242 44 A C 0.341 177.976 177.584 0.086 0.000 1.069 44 A CA 0.089 52.223 52.037 0.162 0.000 0.763 44 A CB 0.356 19.576 19.000 0.367 0.000 1.001 44 A HN 0.172 nan 8.150 nan 0.000 0.498 45 S N 1.123 116.864 115.700 0.068 0.000 2.549 45 S HA 0.225 4.695 4.470 -0.000 0.000 0.283 45 S C 0.060 174.661 174.600 0.003 0.000 1.320 45 S CA -0.526 57.690 58.200 0.027 0.000 1.058 45 S CB 0.008 63.222 63.200 0.023 0.000 0.882 45 S HN 0.885 nan 8.310 nan 0.000 0.498 46 L N 6.159 127.370 121.223 -0.021 0.000 2.404 46 L HA 0.478 4.818 4.340 -0.000 0.000 0.277 46 L C 0.207 177.057 176.870 -0.032 0.000 1.184 46 L CA 0.916 55.728 54.840 -0.046 0.000 1.013 46 L CB -0.392 41.638 42.059 -0.050 0.000 1.318 46 L HN 0.861 nan 8.230 nan 0.000 0.435 47 T N 0.897 115.433 114.554 -0.029 0.000 2.827 47 T HA 0.363 4.713 4.350 -0.000 0.000 0.328 47 T C 0.058 174.751 174.700 -0.012 0.000 1.598 47 T CA 0.047 62.136 62.100 -0.018 0.000 1.043 47 T CB 1.228 70.090 68.868 -0.011 0.000 1.447 47 T HN 0.425 nan 8.240 nan 0.000 0.491 48 S N 0.908 116.602 115.700 -0.011 0.000 2.664 48 S HA 0.554 5.024 4.470 -0.000 0.000 0.245 48 S C 1.283 175.875 174.600 -0.013 0.000 1.019 48 S CA 0.395 58.592 58.200 -0.005 0.000 0.996 48 S CB 0.324 63.520 63.200 -0.007 0.000 0.878 48 S HN 0.857 nan 8.310 nan 0.000 0.493 49 A N 0.833 123.644 122.820 -0.015 0.000 1.920 49 A HA 0.437 4.757 4.320 -0.000 0.000 0.209 49 A C 1.008 178.579 177.584 -0.023 0.000 1.229 49 A CA 0.355 52.379 52.037 -0.022 0.000 0.671 49 A CB -0.115 18.874 19.000 -0.019 0.000 0.886 49 A HN 0.481 nan 8.150 nan 0.000 0.461 50 Q N 1.106 120.895 119.800 -0.017 0.000 2.314 50 Q HA 0.396 4.736 4.340 -0.000 0.000 0.259 50 Q C -2.693 173.289 176.000 -0.030 0.000 0.951 50 Q CA -2.773 53.016 55.803 -0.022 0.000 0.909 50 Q CB 1.369 30.097 28.738 -0.017 0.000 1.236 50 Q HN 0.299 nan 8.270 nan 0.000 0.444 51 P HA -0.002 nan 4.420 nan 0.000 0.267 51 P C -1.005 176.139 177.300 -0.260 0.000 1.205 51 P CA 0.100 63.144 63.100 -0.093 0.000 0.765 51 P CB 0.871 32.545 31.700 -0.043 0.000 0.828 52 Q N 1.776 121.423 119.800 -0.255 0.000 2.351 52 Q HA 0.476 4.816 4.340 -0.000 0.000 0.273 52 Q C -0.265 175.470 176.000 -0.442 0.000 1.077 52 Q CA -0.806 54.814 55.803 -0.305 0.000 0.843 52 Q CB 2.066 30.845 28.738 0.068 0.000 1.367 52 Q HN 0.617 nan 8.270 nan 0.000 0.449 53 H N 0.763 119.940 119.070 0.177 0.000 2.768 53 H HA 0.638 5.194 4.556 -0.000 0.000 0.371 53 H C -0.963 174.590 175.328 0.375 0.000 1.151 53 H CA -0.581 55.554 56.048 0.144 0.000 1.165 53 H CB 1.512 31.247 29.762 -0.045 0.000 1.722 53 H HN 0.647 nan 8.280 nan 0.000 0.543 54 F N -0.616 119.582 119.950 0.413 0.000 2.773 54 F HA 0.566 5.093 4.527 -0.000 0.000 0.314 54 F C -2.335 173.543 175.800 0.130 0.000 1.160 54 F CA -1.212 56.960 58.000 0.288 0.000 0.920 54 F CB 1.225 40.215 39.000 -0.017 0.000 1.323 54 F HN 0.263 nan 8.300 nan 0.000 0.457 55 Y N 1.170 121.610 120.300 0.234 0.000 2.409 55 Y HA 0.846 5.396 4.550 -0.000 0.000 0.343 55 Y C -0.020 176.005 175.900 0.209 0.000 0.973 55 Y CA -0.425 57.711 58.100 0.059 0.000 1.064 55 Y CB 2.025 40.391 38.460 -0.157 0.000 1.207 55 Y HN 1.081 nan 8.280 nan 0.000 0.452 56 A N 1.792 124.823 122.820 0.352 0.000 2.593 56 A HA 0.807 5.127 4.320 -0.000 0.000 0.290 56 A C -1.941 175.802 177.584 0.266 0.000 1.126 56 A CA -0.759 51.437 52.037 0.264 0.000 0.695 56 A CB 1.045 20.180 19.000 0.225 0.000 1.290 56 A HN 0.389 nan 8.150 nan 0.000 0.414 57 V N 1.149 121.236 119.914 0.289 0.000 2.394 57 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 57 V C 0.012 176.299 176.094 0.321 0.000 1.031 57 V CA -0.523 61.991 62.300 0.356 0.000 0.881 57 V CB 1.239 33.392 31.823 0.550 0.000 0.982 57 V HN 0.620 nan 8.190 nan 0.000 0.451 58 V N 6.684 126.754 119.914 0.260 0.000 2.530 58 V HA 0.257 4.377 4.120 -0.000 0.000 0.282 58 V C 0.951 177.190 176.094 0.242 0.000 1.048 58 V CA 0.196 62.621 62.300 0.208 0.000 0.997 58 V CB 1.225 33.124 31.823 0.128 0.000 0.987 58 V HN 0.913 nan 8.190 nan 0.000 0.477 59 I N -0.504 120.196 120.570 0.215 0.000 4.240 59 I HA 0.604 4.774 4.170 -0.000 0.000 0.331 59 I C 0.002 176.175 176.117 0.093 0.000 1.381 59 I CA 0.139 61.570 61.300 0.217 0.000 1.136 59 I CB 0.992 39.120 38.000 0.213 0.000 1.137 59 I HN 0.605 nan 8.210 nan 0.000 0.411 60 D N 1.345 121.790 120.400 0.075 0.000 2.706 60 D HA 0.743 5.383 4.640 -0.000 0.000 0.227 60 D C -1.637 174.696 176.300 0.055 0.000 1.233 60 D CA 0.011 54.039 54.000 0.046 0.000 0.768 60 D CB 2.454 43.279 40.800 0.041 0.000 1.490 60 D HN 0.372 nan 8.370 nan 0.000 0.458 61 A N 1.278 124.127 122.820 0.048 0.000 2.555 61 A HA 0.657 4.977 4.320 -0.000 0.000 0.297 61 A C -0.172 177.462 177.584 0.083 0.000 1.060 61 A CA -0.302 51.761 52.037 0.044 0.000 0.710 61 A CB 1.010 20.006 19.000 -0.005 0.000 1.282 61 A HN 0.632 nan 8.150 nan 0.000 0.399 62 T N -0.602 114.016 114.554 0.107 0.000 2.816 62 T HA 0.650 4.999 4.350 -0.000 0.000 0.282 62 T C 0.096 174.941 174.700 0.242 0.000 0.993 62 T CA -0.299 61.914 62.100 0.188 0.000 0.994 62 T CB 0.473 69.466 68.868 0.209 0.000 1.025 62 T HN 0.820 nan 8.240 nan 0.000 0.529 63 F N 1.971 122.035 119.950 0.189 0.000 2.380 63 F HA 0.472 4.999 4.527 -0.000 0.000 0.325 63 F C -2.238 173.723 175.800 0.268 0.000 1.136 63 F CA -2.222 55.897 58.000 0.198 0.000 1.171 63 F CB 0.599 39.750 39.000 0.252 0.000 1.230 63 F HN 0.391 nan 8.300 nan 0.000 0.554 64 P HA 0.134 nan 4.420 nan 0.000 0.271 64 P C -1.885 175.721 177.300 0.509 0.000 1.216 64 P CA 0.597 63.674 63.100 -0.039 0.000 0.776 64 P CB 0.201 31.544 31.700 -0.596 0.000 0.881 65 Y N -0.430 120.077 120.300 0.346 0.000 2.571 65 Y HA 0.526 5.076 4.550 -0.000 0.000 0.341 65 Y C -0.627 175.504 175.900 0.385 0.000 1.076 65 Y CA -1.710 56.667 58.100 0.462 0.000 1.029 65 Y CB 1.344 39.973 38.460 0.281 0.000 1.308 65 Y HN 0.093 nan 8.280 nan 0.000 0.461 66 K N 1.395 122.015 120.400 0.365 0.000 2.312 66 K HA 0.202 4.522 4.320 -0.000 0.000 0.287 66 K C 0.059 176.677 176.600 0.031 0.000 1.062 66 K CA 0.230 56.347 56.287 -0.284 0.000 0.934 66 K CB 1.309 33.635 32.500 -0.290 0.000 1.027 66 K HN 1.010 nan 8.250 nan 0.000 0.478 67 T N 2.650 117.115 114.554 -0.148 0.000 3.023 67 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 67 T C -0.201 174.491 174.700 -0.013 0.000 1.050 67 T CA 0.562 62.685 62.100 0.038 0.000 1.088 67 T CB 0.049 68.904 68.868 -0.021 0.000 0.946 67 T HN 0.819 nan 8.240 nan 0.000 0.480 68 N N -0.374 118.253 118.700 -0.122 0.000 3.243 68 N HA 0.375 5.115 4.740 -0.000 0.000 0.280 68 N C -1.953 173.462 175.510 -0.159 0.000 1.545 68 N CA -0.840 52.151 53.050 -0.098 0.000 0.854 68 N CB 1.164 39.607 38.487 -0.073 0.000 1.612 68 N HN -0.091 nan 8.380 nan 0.000 0.577 69 Q N 1.544 121.281 119.800 -0.105 0.000 2.332 69 Q HA 0.080 4.420 4.340 -0.000 0.000 0.263 69 Q C -0.619 175.313 176.000 -0.113 0.000 0.979 69 Q CA 0.835 56.580 55.803 -0.097 0.000 0.885 69 Q CB 0.221 28.927 28.738 -0.053 0.000 1.218 69 Q HN 0.431 nan 8.270 nan 0.000 0.405 70 E N 1.552 121.699 120.200 -0.089 0.000 2.660 70 E HA -0.301 4.049 4.350 -0.000 0.000 0.260 70 E C -0.724 175.807 176.600 -0.114 0.000 1.122 70 E CA 1.089 57.459 56.400 -0.049 0.000 0.755 70 E CB -1.094 28.570 29.700 -0.060 0.000 1.345 70 E HN 0.608 nan 8.360 nan 0.000 0.421 71 R N 0.333 120.704 120.500 -0.215 0.000 2.631 71 R HA 0.345 4.685 4.340 -0.000 0.000 0.289 71 R C -1.343 174.766 176.300 -0.317 0.000 1.303 71 R CA -0.412 55.569 56.100 -0.199 0.000 0.989 71 R CB 0.734 30.936 30.300 -0.164 0.000 1.208 71 R HN -0.102 nan 8.270 nan 0.000 0.461 72 Y N 3.793 124.042 120.300 -0.086 0.000 2.419 72 Y HA 0.604 5.153 4.550 -0.000 0.000 0.328 72 Y C 0.399 176.140 175.900 -0.265 0.000 1.162 72 Y CA -0.639 57.372 58.100 -0.147 0.000 1.174 72 Y CB 1.712 40.130 38.460 -0.071 0.000 1.228 72 Y HN 0.343 nan 8.280 nan 0.000 0.473 73 I N 1.459 121.791 120.570 -0.396 0.000 2.802 73 I HA 0.371 4.541 4.170 -0.000 0.000 0.298 73 I C -1.497 174.313 176.117 -0.512 0.000 1.176 73 I CA -0.755 60.215 61.300 -0.550 0.000 1.025 73 I CB 2.295 39.884 38.000 -0.685 0.000 1.243 73 I HN 0.572 nan 8.210 nan 0.000 0.424 74 C N 4.145 123.253 119.300 -0.321 0.000 2.381 74 C HA 0.633 5.093 4.460 -0.000 0.000 0.328 74 C C -0.138 174.783 174.990 -0.116 0.000 1.190 74 C CA -0.268 58.647 59.018 -0.171 0.000 1.369 74 C CB 0.747 28.326 27.740 -0.268 0.000 2.029 74 C HN 0.798 nan 8.230 nan 0.000 0.448 75 S N 5.131 120.838 115.700 0.012 0.000 2.462 75 S HA 0.893 5.363 4.470 -0.000 0.000 0.294 75 S C -0.883 173.745 174.600 0.048 0.000 1.144 75 S CA -0.343 57.873 58.200 0.027 0.000 1.088 75 S CB 0.357 63.601 63.200 0.074 0.000 1.009 75 S HN 0.662 nan 8.310 nan 0.000 0.484 76 L N 3.811 125.075 121.223 0.068 0.000 2.327 76 L HA 0.640 4.980 4.340 -0.000 0.000 0.258 76 L C -0.447 176.519 176.870 0.160 0.000 1.024 76 L CA -0.592 54.304 54.840 0.093 0.000 0.825 76 L CB 1.877 43.977 42.059 0.069 0.000 1.386 76 L HN 0.533 nan 8.230 nan 0.000 0.417 77 K N 2.500 123.000 120.400 0.167 0.000 2.376 77 K HA 0.780 5.100 4.320 -0.000 0.000 0.257 77 K C -1.249 175.486 176.600 0.226 0.000 0.939 77 K CA -0.504 55.926 56.287 0.238 0.000 0.809 77 K CB 2.271 34.853 32.500 0.138 0.000 1.121 77 K HN 0.611 nan 8.250 nan 0.000 0.425 78 I N -0.425 120.312 120.570 0.278 0.000 2.828 78 I HA 0.722 4.892 4.170 -0.000 0.000 0.302 78 I C -0.436 175.837 176.117 0.259 0.000 1.101 78 I CA -1.242 60.203 61.300 0.241 0.000 1.031 78 I CB 1.954 40.062 38.000 0.178 0.000 1.231 78 I HN 0.341 nan 8.210 nan 0.000 0.427 79 V N 0.464 120.534 119.914 0.260 0.000 3.130 79 V HA 0.874 4.994 4.120 -0.000 0.000 0.310 79 V C -1.589 174.592 176.094 0.144 0.000 1.158 79 V CA -0.310 62.142 62.300 0.253 0.000 1.029 79 V CB 1.999 34.051 31.823 0.381 0.000 1.057 79 V HN 1.117 nan 8.190 nan 0.000 0.436 80 D N 0.156 120.518 120.400 -0.063 0.000 2.665 80 D HA 0.501 5.141 4.640 -0.000 0.000 0.287 80 D C -2.747 173.007 176.300 -0.910 0.000 1.266 80 D CA -1.513 52.177 54.000 -0.516 0.000 0.830 80 D CB 1.229 41.857 40.800 -0.287 0.000 1.356 80 D HN 0.278 nan 8.370 nan 0.000 0.437 81 P HA -0.109 nan 4.420 nan 0.000 0.219 81 P C 1.142 178.306 177.300 -0.227 0.000 1.144 81 P CA 2.604 65.044 63.100 -1.100 0.000 0.806 81 P CB 0.025 31.112 31.700 -1.022 0.000 0.771 82 T N -5.267 109.181 114.554 -0.177 0.000 3.065 82 T HA 0.206 4.556 4.350 -0.000 0.000 0.252 82 T C 0.334 175.028 174.700 -0.012 0.000 1.099 82 T CA 0.009 62.080 62.100 -0.048 0.000 1.063 82 T CB -0.167 68.664 68.868 -0.063 0.000 0.948 82 T HN -0.097 nan 8.240 nan 0.000 0.506 83 L N 2.005 123.248 121.223 0.033 0.000 2.611 83 L HA 0.566 4.906 4.340 -0.000 0.000 0.263 83 L C -1.801 175.163 176.870 0.157 0.000 0.969 83 L CA -1.192 53.663 54.840 0.025 0.000 0.894 83 L CB 1.242 43.314 42.059 0.022 0.000 1.229 83 L HN 0.439 nan 8.230 nan 0.000 0.416 84 Y N 2.366 122.657 120.300 -0.016 0.000 2.624 84 Y HA 0.681 5.231 4.550 -0.000 0.000 0.334 84 Y C -1.697 174.218 175.900 0.025 0.000 1.155 84 Y CA -1.608 56.489 58.100 -0.006 0.000 1.046 84 Y CB 0.987 39.320 38.460 -0.211 0.000 1.316 84 Y HN 0.296 nan 8.280 nan 0.000 0.457 85 L N 2.959 124.354 121.223 0.287 0.000 2.367 85 L HA 0.384 4.724 4.340 -0.000 0.000 0.275 85 L C 0.516 177.469 176.870 0.139 0.000 1.129 85 L CA 0.026 54.979 54.840 0.187 0.000 0.839 85 L CB 0.994 43.176 42.059 0.206 0.000 1.133 85 L HN 0.803 nan 8.230 nan 0.000 0.453 86 K N 1.471 121.890 120.400 0.031 0.000 2.402 86 K HA 0.071 4.391 4.320 -0.000 0.000 0.204 86 K C 0.093 176.882 176.600 0.314 0.000 1.056 86 K CA -0.311 56.013 56.287 0.062 0.000 1.069 86 K CB 0.491 33.011 32.500 0.034 0.000 0.888 86 K HN 0.540 nan 8.250 nan 0.000 0.546 87 Q N 1.128 121.052 119.800 0.206 0.000 2.373 87 Q HA 0.041 4.381 4.340 -0.000 0.000 0.255 87 Q C 0.251 176.369 176.000 0.196 0.000 0.980 87 Q CA 0.474 56.382 55.803 0.175 0.000 0.882 87 Q CB 1.225 30.026 28.738 0.104 0.000 1.249 87 Q HN -0.049 nan 8.270 nan 0.000 0.438 88 Q N 0.731 120.607 119.800 0.127 0.000 2.376 88 Q HA 0.194 4.534 4.340 -0.000 0.000 0.206 88 Q C -0.193 175.835 176.000 0.047 0.000 0.921 88 Q CA 0.735 56.580 55.803 0.070 0.000 0.911 88 Q CB 0.497 29.242 28.738 0.013 0.000 1.032 88 Q HN 0.655 nan 8.270 nan 0.000 0.510 89 K N -1.385 119.045 120.400 0.050 0.000 2.597 89 K HA 0.515 4.835 4.320 -0.000 0.000 0.282 89 K C -0.712 175.908 176.600 0.033 0.000 0.975 89 K CA 0.400 56.712 56.287 0.041 0.000 0.867 89 K CB 1.356 33.872 32.500 0.027 0.000 1.465 89 K HN 0.160 nan 8.250 nan 0.000 0.417 90 G N 0.626 109.437 108.800 0.018 0.000 2.660 90 G HA2 0.281 4.241 3.960 -0.000 0.000 0.247 90 G HA3 0.281 4.241 3.960 -0.000 0.000 0.247 90 G C -0.547 174.349 174.900 -0.007 0.000 1.328 90 G CA -0.197 44.903 45.100 -0.001 0.000 0.884 90 G HN 1.115 nan 8.290 nan 0.000 0.531 91 A N -0.381 122.432 122.820 -0.012 0.000 2.520 91 A HA 0.642 4.962 4.320 -0.000 0.000 0.235 91 A C 1.178 178.779 177.584 0.028 0.000 1.065 91 A CA 1.392 53.425 52.037 -0.005 0.000 0.764 91 A CB 0.165 19.163 19.000 -0.004 0.000 1.002 91 A HN 2.428 nan 8.150 nan 0.000 0.502 92 G N 0.513 109.343 108.800 0.049 0.000 2.371 92 G HA2 0.461 4.421 3.960 -0.000 0.000 0.326 92 G HA3 0.461 4.421 3.960 -0.000 0.000 0.326 92 G C -0.675 174.298 174.900 0.121 0.000 1.127 92 G CA -0.364 44.792 45.100 0.094 0.000 0.885 92 G HN 0.712 nan 8.290 nan 0.000 0.477 93 D N 1.927 122.395 120.400 0.113 0.000 2.338 93 D HA 0.262 4.902 4.640 -0.000 0.000 0.255 93 D C 1.476 177.840 176.300 0.106 0.000 1.237 93 D CA 0.028 54.074 54.000 0.077 0.000 0.883 93 D CB 1.435 42.255 40.800 0.033 0.000 1.087 93 D HN 0.311 nan 8.370 nan 0.000 0.485 94 A N 3.158 126.007 122.820 0.048 0.000 2.131 94 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 94 A C 1.929 179.318 177.584 -0.324 0.000 1.158 94 A CA 1.721 53.682 52.037 -0.126 0.000 0.665 94 A CB -0.313 18.622 19.000 -0.108 0.000 0.795 94 A HN 0.573 nan 8.150 nan 0.000 0.460 95 S N -1.373 114.232 115.700 -0.158 0.000 2.593 95 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 95 S C 0.521 175.052 174.600 -0.114 0.000 0.966 95 S CA 0.524 58.631 58.200 -0.154 0.000 0.914 95 S CB -0.037 63.104 63.200 -0.100 0.000 0.776 95 S HN 0.423 nan 8.310 nan 0.000 0.523 96 D N 0.913 121.282 120.400 -0.052 0.000 2.342 96 D HA 0.253 4.893 4.640 -0.000 0.000 0.221 96 D C -0.240 176.156 176.300 0.160 0.000 1.101 96 D CA 0.061 54.071 54.000 0.018 0.000 0.837 96 D CB 0.380 41.192 40.800 0.020 0.000 0.938 96 D HN 0.745 nan 8.370 nan 0.000 0.508 97 Y N -1.702 118.622 120.300 0.039 0.000 2.638 97 Y HA 0.697 5.247 4.550 -0.000 0.000 0.335 97 Y C -1.405 174.543 175.900 0.080 0.000 1.155 97 Y CA -1.661 56.488 58.100 0.082 0.000 1.046 97 Y CB 0.868 39.398 38.460 0.117 0.000 1.303 97 Y HN -0.180 nan 8.280 nan 0.000 0.460 98 A N 0.956 123.912 122.820 0.227 0.000 2.387 98 A HA 0.886 5.205 4.320 -0.000 0.000 0.303 98 A C -0.399 177.349 177.584 0.273 0.000 1.145 98 A CA -0.296 51.828 52.037 0.145 0.000 0.801 98 A CB 1.197 20.335 19.000 0.231 0.000 1.342 98 A HN 1.220 nan 8.150 nan 0.000 0.440 99 T N -1.691 112.998 114.554 0.224 0.000 2.950 99 T HA 0.704 5.054 4.350 -0.000 0.000 0.288 99 T C -0.901 173.972 174.700 0.288 0.000 1.035 99 T CA -0.597 61.657 62.100 0.257 0.000 1.028 99 T CB 1.295 70.292 68.868 0.214 0.000 1.109 99 T HN 1.492 nan 8.240 nan 0.000 0.514 100 L N 1.234 122.606 121.223 0.248 0.000 2.470 100 L HA 0.729 5.069 4.340 -0.000 0.000 0.268 100 L C -1.668 175.289 176.870 0.145 0.000 0.964 100 L CA -0.672 54.329 54.840 0.268 0.000 0.839 100 L CB 2.133 44.368 42.059 0.293 0.000 1.276 100 L HN 0.666 nan 8.230 nan 0.000 0.403 101 V N 6.230 126.218 119.914 0.124 0.000 2.378 101 V HA 0.475 4.595 4.120 -0.000 0.000 0.288 101 V C -0.112 175.930 176.094 -0.086 0.000 1.016 101 V CA -0.474 61.792 62.300 -0.056 0.000 0.840 101 V CB 1.426 33.182 31.823 -0.112 0.000 0.994 101 V HN 0.635 nan 8.190 nan 0.000 0.431 102 L N 5.504 126.619 121.223 -0.179 0.000 2.289 102 L HA 0.584 4.924 4.340 -0.000 0.000 0.285 102 L C -1.033 175.717 176.870 -0.200 0.000 1.049 102 L CA -0.520 54.273 54.840 -0.078 0.000 0.804 102 L CB 1.144 43.139 42.059 -0.106 0.000 1.195 102 L HN 0.518 nan 8.230 nan 0.000 0.428 103 Y N 1.680 122.043 120.300 0.105 0.000 2.429 103 Y HA 0.765 5.315 4.550 -0.000 0.000 0.342 103 Y C 0.231 176.300 175.900 0.283 0.000 1.004 103 Y CA -0.654 57.549 58.100 0.171 0.000 1.075 103 Y CB 2.112 40.748 38.460 0.293 0.000 1.214 103 Y HN 0.626 nan 8.280 nan 0.000 0.455 104 A N 1.834 124.874 122.820 0.367 0.000 2.602 104 A HA 0.639 4.959 4.320 -0.000 0.000 0.290 104 A C -0.375 177.320 177.584 0.185 0.000 1.114 104 A CA -0.984 51.246 52.037 0.322 0.000 0.683 104 A CB 1.601 20.703 19.000 0.171 0.000 1.281 104 A HN 0.780 nan 8.150 nan 0.000 0.416 105 K N -0.335 120.139 120.400 0.124 0.000 2.358 105 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 105 K C -0.106 176.634 176.600 0.234 0.000 1.025 105 K CA 0.397 56.735 56.287 0.085 0.000 1.104 105 K CB 0.428 32.885 32.500 -0.071 0.000 0.855 105 K HN 0.639 nan 8.250 nan 0.000 0.531 106 R N -1.353 119.198 120.500 0.085 0.000 2.698 106 R HA 0.218 4.558 4.340 -0.000 0.000 0.275 106 R C 0.261 176.207 176.300 -0.590 0.000 1.001 106 R CA -0.775 55.180 56.100 -0.242 0.000 0.896 106 R CB 0.200 30.441 30.300 -0.099 0.000 1.218 106 R HN -0.201 nan 8.270 nan 0.000 0.462 107 F N 2.099 121.320 119.950 -1.215 0.000 2.065 107 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 107 F C 1.293 176.879 175.800 -0.356 0.000 1.112 107 F CA 2.039 59.550 58.000 -0.816 0.000 1.212 107 F CB 0.130 38.778 39.000 -0.586 0.000 0.975 107 F HN 0.720 nan 8.300 nan 0.000 0.476 108 E N 0.087 120.150 120.200 -0.228 0.000 2.455 108 E HA -0.173 4.176 4.350 -0.000 0.000 0.202 108 E C 1.370 177.864 176.600 -0.177 0.000 1.045 108 E CA 1.153 57.432 56.400 -0.200 0.000 0.872 108 E CB -0.509 29.164 29.700 -0.046 0.000 0.792 108 E HN 0.490 nan 8.360 nan 0.000 0.542 109 D N -0.569 119.738 120.400 -0.155 0.000 2.349 109 D HA 0.090 4.730 4.640 -0.000 0.000 0.214 109 D C 0.165 176.575 176.300 0.183 0.000 1.063 109 D CA 0.150 54.158 54.000 0.013 0.000 0.847 109 D CB 0.470 41.291 40.800 0.036 0.000 0.933 109 D HN 0.181 nan 8.370 nan 0.000 0.513 110 L N 1.783 122.927 121.223 -0.132 0.000 2.352 110 L HA 0.383 4.723 4.340 -0.000 0.000 0.269 110 L C -2.184 174.292 176.870 -0.657 0.000 1.034 110 L CA -1.880 52.755 54.840 -0.343 0.000 0.806 110 L CB 1.705 43.493 42.059 -0.452 0.000 1.244 110 L HN -0.242 nan 8.230 nan 0.000 0.447 111 P HA 0.268 nan 4.420 nan 0.000 0.282 111 P C -0.964 175.818 177.300 -0.863 0.000 1.249 111 P CA -0.219 61.984 63.100 -1.494 0.000 0.806 111 P CB 1.469 31.877 31.700 -2.154 0.000 0.984 112 I N 3.936 124.108 120.570 -0.663 0.000 2.328 112 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 112 I C 0.305 176.143 176.117 -0.464 0.000 1.012 112 I CA -0.716 60.231 61.300 -0.588 0.000 1.195 112 I CB 0.778 38.459 38.000 -0.532 0.000 1.350 112 I HN 0.129 nan 8.210 nan 0.000 0.464 113 I N 6.208 126.568 120.570 -0.350 0.000 2.330 113 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 113 I C 0.903 176.933 176.117 -0.145 0.000 1.001 113 I CA -0.473 60.703 61.300 -0.206 0.000 1.193 113 I CB 1.032 38.954 38.000 -0.130 0.000 1.345 113 I HN 0.592 nan 8.210 nan 0.000 0.461 114 H N 4.929 123.970 119.070 -0.048 0.000 2.451 114 H HA 0.237 4.793 4.556 -0.000 0.000 0.294 114 H C 0.601 175.898 175.328 -0.052 0.000 1.028 114 H CA 0.560 56.505 56.048 -0.172 0.000 1.349 114 H CB 0.435 29.870 29.762 -0.544 0.000 1.444 114 H HN 0.425 nan 8.280 nan 0.000 0.538 115 R N 1.110 121.659 120.500 0.081 0.000 2.343 115 R HA 0.498 4.838 4.340 -0.000 0.000 0.320 115 R C -0.786 175.481 176.300 -0.055 0.000 0.956 115 R CA -0.545 55.560 56.100 0.008 0.000 0.836 115 R CB 1.291 31.595 30.300 0.007 0.000 1.151 115 R HN 0.097 nan 8.270 nan 0.000 0.450 116 A N 2.056 124.778 122.820 -0.164 0.000 2.450 116 A HA 0.461 4.781 4.320 -0.000 0.000 0.255 116 A C 1.107 178.542 177.584 -0.248 0.000 1.096 116 A CA 0.862 52.820 52.037 -0.132 0.000 0.778 116 A CB 0.318 19.179 19.000 -0.232 0.000 1.031 116 A HN 1.019 nan 8.150 nan 0.000 0.494 117 G N 1.983 110.669 108.800 -0.189 0.000 2.231 117 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.206 117 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.206 117 G C -0.001 174.840 174.900 -0.098 0.000 0.996 117 G CA 0.165 44.965 45.100 -0.501 0.000 0.645 117 G HN 0.732 nan 8.290 nan 0.000 0.498 118 D N 0.302 120.712 120.400 0.017 0.000 2.358 118 D HA 0.586 5.226 4.640 -0.000 0.000 0.244 118 D C 0.770 177.190 176.300 0.201 0.000 1.163 118 D CA 0.113 54.195 54.000 0.136 0.000 0.945 118 D CB 1.016 41.930 40.800 0.191 0.000 1.152 118 D HN 0.292 nan 8.370 nan 0.000 0.451 119 I N 1.225 121.956 120.570 0.268 0.000 2.460 119 I HA 0.387 4.557 4.170 -0.000 0.000 0.298 119 I C -0.048 176.237 176.117 0.280 0.000 0.989 119 I CA -0.754 60.718 61.300 0.286 0.000 1.173 119 I CB 1.894 40.079 38.000 0.308 0.000 1.338 119 I HN 0.108 nan 8.210 nan 0.000 0.456 120 I N 5.654 126.342 120.570 0.196 0.000 2.509 120 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 120 I C -0.757 175.309 176.117 -0.085 0.000 1.020 120 I CA -0.681 60.678 61.300 0.097 0.000 1.088 120 I CB 1.677 39.715 38.000 0.062 0.000 1.267 120 I HN 0.593 nan 8.210 nan 0.000 0.430 121 R N 6.943 127.296 120.500 -0.246 0.000 2.393 121 R HA 0.658 4.998 4.340 -0.000 0.000 0.315 121 R C -2.056 173.922 176.300 -0.537 0.000 0.952 121 R CA -0.500 55.190 56.100 -0.683 0.000 0.842 121 R CB 1.736 31.407 30.300 -1.050 0.000 1.163 121 R HN 0.494 nan 8.270 nan 0.000 0.450 122 V N 4.527 124.027 119.914 -0.691 0.000 2.495 122 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 122 V C -0.480 175.444 176.094 -0.283 0.000 1.031 122 V CA -0.690 61.276 62.300 -0.557 0.000 0.871 122 V CB 1.658 32.987 31.823 -0.823 0.000 0.988 122 V HN 0.829 nan 8.190 nan 0.000 0.432 123 H N 4.468 123.447 119.070 -0.151 0.000 2.466 123 H HA 0.575 5.131 4.556 -0.000 0.000 0.338 123 H C -0.250 175.192 175.328 0.190 0.000 1.091 123 H CA -0.980 55.092 56.048 0.040 0.000 1.207 123 H CB 0.879 30.503 29.762 -0.230 0.000 1.466 123 H HN 0.591 nan 8.280 nan 0.000 0.493 124 R N 1.068 121.874 120.500 0.511 0.000 3.055 124 R HA -0.129 4.211 4.340 -0.000 0.000 0.265 124 R C -1.265 175.108 176.300 0.121 0.000 0.947 124 R CA 0.303 56.523 56.100 0.200 0.000 0.652 124 R CB -1.431 29.001 30.300 0.219 0.000 1.367 124 R HN 0.591 nan 8.270 nan 0.000 0.441 125 A N 0.672 123.559 122.820 0.112 0.000 2.356 125 A HA 0.792 5.112 4.320 -0.000 0.000 0.323 125 A C 0.479 178.205 177.584 0.237 0.000 1.119 125 A CA -0.142 52.032 52.037 0.228 0.000 0.790 125 A CB 1.380 20.611 19.000 0.386 0.000 1.273 125 A HN 0.363 nan 8.150 nan 0.000 0.452 126 T N -0.918 113.774 114.554 0.230 0.000 2.952 126 T HA 0.684 5.034 4.350 -0.000 0.000 0.286 126 T C -0.645 174.140 174.700 0.142 0.000 1.024 126 T CA -0.618 61.571 62.100 0.148 0.000 1.029 126 T CB 1.222 70.134 68.868 0.074 0.000 1.094 126 T HN 1.081 nan 8.240 nan 0.000 0.515 127 L N 1.418 122.638 121.223 -0.004 0.000 2.386 127 L HA 0.802 5.142 4.340 -0.000 0.000 0.271 127 L C -0.556 176.212 176.870 -0.170 0.000 0.993 127 L CA -0.638 54.054 54.840 -0.246 0.000 0.819 127 L CB 1.677 43.493 42.059 -0.405 0.000 1.294 127 L HN 1.073 nan 8.230 nan 0.000 0.414 128 R N 4.043 124.434 120.500 -0.183 0.000 2.734 128 R HA 0.650 4.990 4.340 -0.000 0.000 0.271 128 R C -1.788 174.466 176.300 -0.078 0.000 1.021 128 R CA -1.073 54.973 56.100 -0.091 0.000 0.893 128 R CB 1.157 31.439 30.300 -0.029 0.000 1.244 128 R HN 0.561 nan 8.270 nan 0.000 0.464 129 L N 1.857 123.061 121.223 -0.031 0.000 2.292 129 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 129 L C -1.083 175.843 176.870 0.094 0.000 1.065 129 L CA -0.817 54.017 54.840 -0.010 0.000 0.806 129 L CB 0.774 42.814 42.059 -0.031 0.000 1.175 129 L HN 0.572 nan 8.230 nan 0.000 0.431 130 Y N 3.908 124.173 120.300 -0.059 0.000 2.396 130 Y HA 0.263 4.813 4.550 -0.000 0.000 0.332 130 Y C 0.240 176.119 175.900 -0.036 0.000 1.034 130 Y CA -1.294 56.787 58.100 -0.032 0.000 1.057 130 Y CB 1.153 39.607 38.460 -0.010 0.000 1.220 130 Y HN 0.650 nan 8.280 nan 0.000 0.440 131 N N 4.089 122.404 118.700 -0.641 0.000 2.710 131 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 131 N C 0.913 176.274 175.510 -0.248 0.000 1.059 131 N CA 1.873 54.627 53.050 -0.493 0.000 0.720 131 N CB -1.144 36.967 38.487 -0.627 0.000 0.983 131 N HN 1.510 nan 8.380 nan 0.000 0.544 132 G N -1.265 107.431 108.800 -0.173 0.000 2.148 132 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 132 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 132 G C -0.132 174.691 174.900 -0.129 0.000 0.981 132 G CA 0.786 45.810 45.100 -0.127 0.000 0.670 132 G HN 0.581 nan 8.290 nan 0.000 0.528 133 Q N -1.109 118.617 119.800 -0.124 0.000 2.433 133 Q HA 0.577 4.917 4.340 -0.000 0.000 0.279 133 Q C 0.017 175.953 176.000 -0.106 0.000 1.105 133 Q CA -1.108 54.612 55.803 -0.138 0.000 0.815 133 Q CB 1.664 30.296 28.738 -0.178 0.000 1.403 133 Q HN 0.321 nan 8.270 nan 0.000 0.435 134 R N 1.646 122.064 120.500 -0.137 0.000 2.351 134 R HA 0.046 4.386 4.340 -0.000 0.000 0.318 134 R C -0.374 175.804 176.300 -0.203 0.000 1.055 134 R CA 0.167 56.139 56.100 -0.214 0.000 0.968 134 R CB 0.447 30.610 30.300 -0.227 0.000 0.974 134 R HN 0.381 nan 8.270 nan 0.000 0.439 135 Q N 4.575 124.243 119.800 -0.220 0.000 2.381 135 Q HA 0.211 4.551 4.340 -0.000 0.000 0.263 135 Q C -1.250 174.652 176.000 -0.163 0.000 1.030 135 Q CA -0.570 55.186 55.803 -0.078 0.000 0.772 135 Q CB 0.715 29.488 28.738 0.058 0.000 1.232 135 Q HN 0.396 nan 8.270 nan 0.000 0.476 136 F N 2.389 122.392 119.950 0.088 0.000 2.412 136 F HA 0.363 4.890 4.527 -0.000 0.000 0.348 136 F C 0.791 176.702 175.800 0.185 0.000 1.102 136 F CA -0.089 57.997 58.000 0.144 0.000 1.196 136 F CB 0.865 39.984 39.000 0.198 0.000 1.144 136 F HN 0.419 nan 8.300 nan 0.000 0.541 137 N N 1.386 120.299 118.700 0.354 0.000 2.292 137 N HA 0.790 5.530 4.740 -0.000 0.000 0.303 137 N C -1.512 174.187 175.510 0.315 0.000 1.140 137 N CA -0.760 52.491 53.050 0.335 0.000 0.788 137 N CB 2.297 40.946 38.487 0.270 0.000 1.361 137 N HN 0.612 nan 8.380 nan 0.000 0.489 138 A N 1.560 124.582 122.820 0.336 0.000 2.480 138 A HA 0.345 4.665 4.320 -0.000 0.000 0.289 138 A C -1.459 176.278 177.584 0.255 0.000 1.044 138 A CA -0.839 51.344 52.037 0.243 0.000 0.761 138 A CB 0.637 19.761 19.000 0.206 0.000 1.289 138 A HN 0.556 nan 8.150 nan 0.000 0.401 139 N N 2.541 121.297 118.700 0.093 0.000 2.437 139 N HA 0.239 4.979 4.740 -0.000 0.000 0.243 139 N C 1.231 176.642 175.510 -0.165 0.000 1.041 139 N CA -0.236 52.737 53.050 -0.128 0.000 0.940 139 N CB 1.727 39.809 38.487 -0.675 0.000 1.133 139 N HN 0.373 nan 8.380 nan 0.000 0.506 140 V N 1.988 121.936 119.914 0.056 0.000 2.626 140 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 140 V C 1.685 177.796 176.094 0.027 0.000 1.067 140 V CA 1.340 63.688 62.300 0.079 0.000 1.081 140 V CB -0.853 31.084 31.823 0.189 0.000 0.686 140 V HN 0.664 nan 8.190 nan 0.000 0.468 141 F N -2.165 117.790 119.950 0.007 0.000 2.699 141 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 141 F C 1.761 177.507 175.800 -0.090 0.000 1.154 141 F CA 0.676 58.630 58.000 -0.075 0.000 1.457 141 F CB -0.658 38.249 39.000 -0.155 0.000 1.106 141 F HN 0.084 nan 8.300 nan 0.000 0.585 142 Y N 1.401 121.369 120.300 -0.552 0.000 2.581 142 Y HA 0.198 4.748 4.550 -0.000 0.000 0.221 142 Y C 2.231 178.037 175.900 -0.157 0.000 1.013 142 Y CA 0.411 58.297 58.100 -0.357 0.000 1.293 142 Y CB -0.717 37.451 38.460 -0.487 0.000 1.082 142 Y HN 0.079 nan 8.280 nan 0.000 0.482 143 S N -2.230 113.511 115.700 0.069 0.000 2.960 143 S HA 0.297 4.767 4.470 -0.000 0.000 0.256 143 S C -0.050 174.584 174.600 0.057 0.000 1.017 143 S CA -0.477 57.753 58.200 0.050 0.000 1.144 143 S CB -0.147 63.081 63.200 0.047 0.000 1.109 143 S HN 0.066 nan 8.310 nan 0.000 0.638 144 S N 2.835 118.562 115.700 0.045 0.000 2.601 144 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 144 S C 0.191 174.813 174.600 0.036 0.000 1.305 144 S CA -0.228 58.017 58.200 0.074 0.000 1.022 144 S CB 1.214 64.465 63.200 0.086 0.000 0.940 144 S HN 0.792 nan 8.310 nan 0.000 0.525 145 S N 1.502 117.213 115.700 0.017 0.000 2.618 145 S HA 0.825 5.295 4.470 -0.000 0.000 0.277 145 S C -1.412 173.108 174.600 -0.132 0.000 1.138 145 S CA -1.103 57.016 58.200 -0.134 0.000 0.844 145 S CB 1.487 64.569 63.200 -0.197 0.000 1.127 145 S HN 0.913 nan 8.310 nan 0.000 0.474 146 W N -0.356 120.823 121.300 -0.201 0.000 3.031 146 W HA 0.851 5.511 4.660 -0.000 0.000 0.337 146 W C -1.451 174.913 176.519 -0.258 0.000 1.187 146 W CA -1.262 55.929 57.345 -0.258 0.000 1.166 146 W CB 1.310 30.643 29.460 -0.211 0.000 1.437 146 W HN 1.163 nan 8.180 nan 0.000 0.551 147 A N 2.661 125.512 122.820 0.052 0.000 2.517 147 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 147 A C -1.792 175.733 177.584 -0.097 0.000 1.050 147 A CA -0.885 51.081 52.037 -0.118 0.000 0.694 147 A CB 1.447 20.272 19.000 -0.291 0.000 1.277 147 A HN 0.644 nan 8.150 nan 0.000 0.400 148 L N 1.872 122.891 121.223 -0.340 0.000 2.295 148 L HA 0.629 4.969 4.340 -0.000 0.000 0.285 148 L C -1.274 175.188 176.870 -0.680 0.000 1.035 148 L CA -0.308 54.258 54.840 -0.456 0.000 0.806 148 L CB 1.157 42.759 42.059 -0.763 0.000 1.214 148 L HN 0.669 nan 8.230 nan 0.000 0.426 149 F N 0.679 120.647 119.950 0.030 0.000 2.507 149 F HA 0.289 4.816 4.527 -0.000 0.000 0.325 149 F C 0.672 176.703 175.800 0.385 0.000 1.116 149 F CA -0.566 57.568 58.000 0.224 0.000 0.930 149 F CB 2.088 41.191 39.000 0.171 0.000 1.146 149 F HN 0.336 nan 8.300 nan 0.000 0.447 150 S N 1.197 117.247 115.700 0.584 0.000 2.533 150 S HA 0.139 4.609 4.470 -0.000 0.000 0.282 150 S C 0.857 175.594 174.600 0.228 0.000 1.304 150 S CA -0.191 58.196 58.200 0.312 0.000 1.063 150 S CB 0.563 63.836 63.200 0.123 0.000 0.881 150 S HN 0.755 nan 8.310 nan 0.000 0.493 151 T N 3.325 117.968 114.554 0.149 0.000 3.037 151 T HA 0.136 4.486 4.350 -0.000 0.000 0.251 151 T C -0.054 174.672 174.700 0.044 0.000 1.079 151 T CA -0.023 62.138 62.100 0.101 0.000 1.067 151 T CB -0.065 68.845 68.868 0.069 0.000 0.948 151 T HN 0.543 nan 8.240 nan 0.000 0.496 152 D N 1.854 122.266 120.400 0.021 0.000 2.348 152 D HA 0.188 4.828 4.640 -0.000 0.000 0.253 152 D C 0.972 177.280 176.300 0.012 0.000 1.161 152 D CA 0.054 54.053 54.000 -0.001 0.000 0.876 152 D CB 1.348 42.137 40.800 -0.018 0.000 1.160 152 D HN 0.154 nan 8.370 nan 0.000 0.459 153 K N 2.195 122.598 120.400 0.005 0.000 2.025 153 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 153 K C 0.786 177.396 176.600 0.016 0.000 1.049 153 K CA 0.818 57.113 56.287 0.013 0.000 0.933 153 K CB 0.281 32.780 32.500 -0.001 0.000 0.714 153 K HN 0.315 nan 8.250 nan 0.000 0.438 154 R N 0.918 121.424 120.500 0.009 0.000 2.607 154 R HA 0.203 4.543 4.340 -0.000 0.000 0.261 154 R C 0.446 176.747 176.300 0.002 0.000 1.051 154 R CA -0.424 55.682 56.100 0.011 0.000 1.110 154 R CB 1.172 31.481 30.300 0.015 0.000 1.158 154 R HN 0.080 nan 8.270 nan 0.000 0.543 155 S N -0.443 115.258 115.700 0.002 0.000 2.626 155 S HA 0.018 4.488 4.470 -0.000 0.000 0.257 155 S C 1.560 176.154 174.600 -0.009 0.000 1.288 155 S CA -0.774 57.423 58.200 -0.005 0.000 0.980 155 S CB 0.435 63.634 63.200 -0.002 0.000 0.975 155 S HN 0.347 nan 8.310 nan 0.000 0.577 156 V N 1.587 121.493 119.914 -0.014 0.000 2.255 156 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 156 V C 2.916 179.004 176.094 -0.010 0.000 1.051 156 V CA 2.411 64.703 62.300 -0.014 0.000 1.018 156 V CB -1.999 29.815 31.823 -0.015 0.000 0.641 156 V HN 1.098 nan 8.190 nan 0.000 0.445 157 T N -2.479 112.069 114.554 -0.009 0.000 3.155 157 T HA -0.113 4.237 4.350 -0.000 0.000 0.264 157 T C 1.299 175.995 174.700 -0.007 0.000 1.160 157 T CA 1.021 63.116 62.100 -0.009 0.000 1.075 157 T CB -0.262 68.603 68.868 -0.005 0.000 0.921 157 T HN 0.448 nan 8.240 nan 0.000 0.533 158 Q N 0.206 120.003 119.800 -0.005 0.000 2.324 158 Q HA -0.250 4.090 4.340 -0.000 0.000 0.200 158 Q C 0.846 176.847 176.000 0.002 0.000 0.645 158 Q CA 1.753 57.555 55.803 -0.002 0.000 1.377 158 Q CB -2.078 26.656 28.738 -0.006 0.000 1.486 158 Q HN 0.788 nan 8.270 nan 0.000 0.796 159 E N -0.096 120.106 120.200 0.003 0.000 2.107 159 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 159 E C 1.194 177.800 176.600 0.010 0.000 0.982 159 E CA 1.326 57.731 56.400 0.007 0.000 0.809 159 E CB 0.061 29.767 29.700 0.010 0.000 0.756 159 E HN 0.735 nan 8.360 nan 0.000 0.459 160 I N -2.971 117.605 120.570 0.010 0.000 3.239 160 I HA 0.413 4.583 4.170 -0.000 0.000 0.314 160 I C -0.611 175.514 176.117 0.014 0.000 1.126 160 I CA -1.235 60.072 61.300 0.011 0.000 0.973 160 I CB 1.819 39.826 38.000 0.011 0.000 1.252 160 I HN -0.306 nan 8.210 nan 0.000 0.463 161 N N 1.839 120.547 118.700 0.014 0.000 2.422 161 N HA 0.300 5.040 4.740 -0.000 0.000 0.266 161 N C -0.738 174.784 175.510 0.021 0.000 1.007 161 N CA -0.175 52.887 53.050 0.019 0.000 0.941 161 N CB 0.934 39.431 38.487 0.018 0.000 1.115 161 N HN 0.657 nan 8.380 nan 0.000 0.492 162 N N 1.418 120.132 118.700 0.024 0.000 2.279 162 N HA 0.099 4.839 4.740 -0.000 0.000 0.226 162 N C -0.271 175.262 175.510 0.040 0.000 1.126 162 N CA -0.158 52.909 53.050 0.029 0.000 0.846 162 N CB 0.709 39.210 38.487 0.024 0.000 1.050 162 N HN 0.498 nan 8.380 nan 0.000 0.502 169 T N -1.526 113.130 114.554 0.170 0.000 3.129 169 T HA 0.325 4.675 4.350 -0.000 0.000 0.267 169 T C 0.422 175.294 174.700 0.286 0.000 1.018 169 T CA 0.444 62.654 62.100 0.184 0.000 0.903 169 T CB 0.038 68.964 68.868 0.098 0.000 1.067 169 T HN 0.235 nan 8.240 nan 0.000 0.549 170 T N 0.625 115.342 114.554 0.272 0.000 2.863 170 T HA 0.688 5.038 4.350 -0.000 0.000 0.285 170 T C -3.301 171.417 174.700 0.030 0.000 1.009 170 T CA -2.230 59.978 62.100 0.180 0.000 0.989 170 T CB 1.720 70.635 68.868 0.079 0.000 1.004 170 T HN -0.125 nan 8.240 nan 0.000 0.455 171 P HA 0.219 nan 4.420 nan 0.000 0.271 171 P C 0.361 177.552 177.300 -0.182 0.000 1.218 171 P CA -0.779 61.834 63.100 -0.810 0.000 0.780 171 P CB 0.210 31.358 31.700 -0.921 0.000 0.901 172 F N -0.847 119.024 119.950 -0.132 0.000 2.698 172 F HA 0.380 4.907 4.527 -0.000 0.000 0.295 172 F C 0.553 176.316 175.800 -0.061 0.000 1.124 172 F CA -0.256 57.728 58.000 -0.026 0.000 1.426 172 F CB -0.015 38.977 39.000 -0.015 0.000 1.120 172 F HN 0.211 nan 8.300 nan 0.000 0.583 173 S N 0.264 115.590 115.700 -0.622 0.000 2.546 173 S HA 0.684 5.154 4.470 -0.000 0.000 0.272 173 S C -1.340 172.987 174.600 -0.455 0.000 1.140 173 S CA -0.759 57.121 58.200 -0.532 0.000 0.920 173 S CB 0.899 63.875 63.200 -0.372 0.000 1.083 173 S HN 0.332 nan 8.310 nan 0.000 0.476 174 F N 1.036 120.640 119.950 -0.576 0.000 2.693 174 F HA 0.547 5.074 4.527 -0.000 0.000 0.309 174 F C 0.796 175.812 175.800 -1.308 0.000 1.129 174 F CA -0.522 56.817 58.000 -1.102 0.000 0.948 174 F CB 0.616 39.205 39.000 -0.684 0.000 1.315 174 F HN 0.392 nan 8.300 nan 0.000 0.447 175 S N -0.186 114.595 115.700 -1.531 0.000 2.395 175 S HA 0.092 4.562 4.470 -0.000 0.000 0.225 175 S C 0.772 175.108 174.600 -0.439 0.000 1.027 175 S CA 0.722 58.310 58.200 -1.020 0.000 0.965 175 S CB -0.759 61.745 63.200 -1.160 0.000 0.812 175 S HN 0.930 nan 8.310 nan 0.000 0.482 176 S N 1.015 116.519 115.700 -0.326 0.000 2.694 176 S HA 0.569 5.039 4.470 -0.000 0.000 0.278 176 S C 0.586 175.133 174.600 -0.088 0.000 1.152 176 S CA -0.635 57.396 58.200 -0.282 0.000 1.010 176 S CB 1.130 64.037 63.200 -0.488 0.000 1.104 176 S HN 0.168 nan 8.310 nan 0.000 0.547 177 K N -0.075 120.222 120.400 -0.172 0.000 2.361 177 K HA 0.073 4.393 4.320 -0.000 0.000 0.196 177 K C 0.292 176.895 176.600 0.004 0.000 1.039 177 K CA 0.638 56.937 56.287 0.019 0.000 1.001 177 K CB -0.775 31.750 32.500 0.041 0.000 0.795 177 K HN 0.795 nan 8.250 nan 0.000 0.495 178 H N 0.275 119.235 119.070 -0.183 0.000 3.460 178 H HA 0.175 4.731 4.556 -0.000 0.000 0.238 178 H C 0.373 175.390 175.328 -0.520 0.000 1.752 178 H CA -0.200 55.700 56.048 -0.247 0.000 1.503 178 H CB 0.301 29.982 29.762 -0.135 0.000 1.830 178 H HN 0.246 nan 8.280 nan 0.000 0.614 179 A N 2.429 124.869 122.820 -0.632 0.000 2.258 179 A HA -0.017 4.303 4.320 -0.000 0.000 0.206 179 A C 1.112 178.381 177.584 -0.524 0.000 1.222 179 A CA 0.116 51.469 52.037 -1.140 0.000 0.822 179 A CB -0.444 17.922 19.000 -1.057 0.000 0.804 179 A HN 0.558 nan 8.150 nan 0.000 0.483 180 T N -2.505 111.885 114.554 -0.273 0.000 2.932 180 T HA 0.674 5.024 4.350 -0.000 0.000 0.289 180 T C -0.243 174.448 174.700 -0.015 0.000 1.039 180 T CA -0.753 61.281 62.100 -0.110 0.000 1.024 180 T CB 1.776 70.603 68.868 -0.068 0.000 1.090 180 T HN 0.240 nan 8.240 nan 0.000 0.496 181 I N 0.433 121.035 120.570 0.054 0.000 2.607 181 I HA 0.493 4.663 4.170 -0.000 0.000 0.305 181 I C -0.287 175.881 176.117 0.085 0.000 0.995 181 I CA -0.854 60.513 61.300 0.112 0.000 1.148 181 I CB 1.571 39.664 38.000 0.155 0.000 1.323 181 I HN 0.629 nan 8.210 nan 0.000 0.461 182 E N 4.559 124.827 120.200 0.113 0.000 2.280 182 E HA 0.238 4.588 4.350 -0.000 0.000 0.261 182 E C 0.387 177.025 176.600 0.062 0.000 1.088 182 E CA -0.461 55.996 56.400 0.094 0.000 0.915 182 E CB 1.235 31.020 29.700 0.143 0.000 1.141 182 E HN 0.515 nan 8.360 nan 0.000 0.433 183 K N 0.964 121.392 120.400 0.046 0.000 2.026 183 K HA -0.148 4.171 4.320 -0.000 0.000 0.208 183 K C 1.450 178.061 176.600 0.019 0.000 1.048 183 K CA 1.491 57.793 56.287 0.025 0.000 0.929 183 K CB -0.137 32.374 32.500 0.020 0.000 0.713 183 K HN 0.426 nan 8.250 nan 0.000 0.439 184 N N 1.540 120.267 118.700 0.046 0.000 2.364 184 N HA -0.214 4.526 4.740 -0.000 0.000 0.183 184 N C 1.154 176.672 175.510 0.014 0.000 1.022 184 N CA 1.355 54.434 53.050 0.049 0.000 0.883 184 N CB -0.205 38.340 38.487 0.098 0.000 0.965 184 N HN 0.403 nan 8.380 nan 0.000 0.438 185 E N 0.588 120.790 120.200 0.003 0.000 2.112 185 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 185 E C 2.083 178.522 176.600 -0.269 0.000 0.979 185 E CA 0.408 56.710 56.400 -0.163 0.000 0.814 185 E CB -0.064 29.598 29.700 -0.063 0.000 0.762 185 E HN 0.335 nan 8.360 nan 0.000 0.460 186 I N 1.782 122.268 120.570 -0.140 0.000 2.113 186 I HA -0.399 3.770 4.170 -0.000 0.000 0.242 186 I C 2.706 178.725 176.117 -0.164 0.000 1.057 186 I CA 1.826 63.047 61.300 -0.131 0.000 1.314 186 I CB -0.634 37.332 38.000 -0.057 0.000 1.022 186 I HN 0.153 nan 8.210 nan 0.000 0.408 187 S N 1.016 116.635 115.700 -0.135 0.000 2.368 187 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 187 S C 1.977 176.461 174.600 -0.192 0.000 1.030 187 S CA 1.134 59.260 58.200 -0.122 0.000 0.999 187 S CB -0.942 62.212 63.200 -0.077 0.000 0.844 187 S HN 0.433 nan 8.310 nan 0.000 0.459 188 I N 1.226 121.619 120.570 -0.294 0.000 2.127 188 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 188 I C 2.577 178.376 176.117 -0.531 0.000 1.075 188 I CA 1.325 62.368 61.300 -0.428 0.000 1.334 188 I CB -0.498 37.121 38.000 -0.635 0.000 1.040 188 I HN 0.285 nan 8.210 nan 0.000 0.405 189 L N 0.734 121.547 121.223 -0.684 0.000 2.017 189 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 189 L C 2.547 179.273 176.870 -0.240 0.000 1.073 189 L CA 1.844 56.350 54.840 -0.557 0.000 0.745 189 L CB -0.742 40.974 42.059 -0.571 0.000 0.894 189 L HN 0.235 nan 8.230 nan 0.000 0.432 190 Q N -0.455 119.239 119.800 -0.177 0.000 2.084 190 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 190 Q C 2.026 178.005 176.000 -0.035 0.000 0.978 190 Q CA 2.065 57.824 55.803 -0.072 0.000 0.844 190 Q CB -0.409 28.297 28.738 -0.053 0.000 0.898 190 Q HN 0.716 nan 8.270 nan 0.000 0.426 191 N N 0.247 118.911 118.700 -0.060 0.000 2.216 191 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 191 N C 1.712 177.255 175.510 0.056 0.000 1.017 191 N CA 0.347 53.394 53.050 -0.005 0.000 0.861 191 N CB 0.009 38.473 38.487 -0.038 0.000 0.986 191 N HN 0.062 nan 8.380 nan 0.000 0.428 192 L N 1.957 123.183 121.223 0.005 0.000 2.093 192 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 192 L C 2.150 179.155 176.870 0.226 0.000 1.085 192 L CA 1.377 56.283 54.840 0.110 0.000 0.755 192 L CB -0.335 41.743 42.059 0.032 0.000 0.904 192 L HN 0.013 nan 8.230 nan 0.000 0.435 193 R N -0.462 120.114 120.500 0.127 0.000 2.070 193 R HA -0.213 4.127 4.340 -0.000 0.000 0.233 193 R C 2.355 178.739 176.300 0.140 0.000 1.137 193 R CA 1.886 58.065 56.100 0.132 0.000 0.945 193 R CB -0.405 29.944 30.300 0.081 0.000 0.845 193 R HN 0.310 nan 8.270 nan 0.000 0.430 194 K N -0.143 120.330 120.400 0.121 0.000 2.074 194 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 194 K C 1.944 178.633 176.600 0.148 0.000 1.048 194 K CA 1.889 58.241 56.287 0.109 0.000 0.926 194 K CB -0.280 32.278 32.500 0.097 0.000 0.713 194 K HN 0.246 nan 8.250 nan 0.000 0.444 195 W N 1.024 122.348 121.300 0.040 0.000 2.355 195 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 195 W C 2.008 178.606 176.519 0.131 0.000 1.206 195 W CA 2.284 59.656 57.345 0.046 0.000 1.284 195 W CB -0.480 28.974 29.460 -0.011 0.000 1.145 195 W HN 0.209 nan 8.180 nan 0.000 0.502 196 A N 0.968 123.931 122.820 0.239 0.000 1.865 196 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 196 A C 1.967 179.614 177.584 0.106 0.000 1.191 196 A CA 2.158 54.305 52.037 0.183 0.000 0.623 196 A CB -1.221 17.959 19.000 0.301 0.000 0.826 196 A HN 0.474 nan 8.150 nan 0.000 0.444 197 N N -0.659 118.076 118.700 0.058 0.000 2.084 197 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 197 N C 1.956 177.470 175.510 0.007 0.000 1.030 197 N CA 1.795 54.862 53.050 0.028 0.000 0.849 197 N CB -0.452 38.036 38.487 0.002 0.000 1.012 197 N HN 0.630 nan 8.380 nan 0.000 0.423 198 Q N 0.451 120.223 119.800 -0.046 0.000 2.096 198 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 198 Q C 1.925 177.876 176.000 -0.081 0.000 0.982 198 Q CA 1.325 57.090 55.803 -0.063 0.000 0.850 198 Q CB -0.616 28.082 28.738 -0.067 0.000 0.901 198 Q HN 0.449 nan 8.270 nan 0.000 0.422 199 Y N -0.225 119.810 120.300 -0.442 0.000 2.114 199 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 199 Y C 1.634 177.442 175.900 -0.155 0.000 1.143 199 Y CA 1.691 59.485 58.100 -0.509 0.000 1.135 199 Y CB -0.780 36.917 38.460 -1.271 0.000 0.980 199 Y HN 0.194 nan 8.280 nan 0.000 0.499 200 F N 0.359 120.093 119.950 -0.359 0.000 2.269 200 F HA -0.155 4.372 4.527 -0.000 0.000 0.301 200 F C 2.780 178.465 175.800 -0.192 0.000 1.082 200 F CA 1.603 59.411 58.000 -0.319 0.000 1.360 200 F CB -0.705 38.206 39.000 -0.147 0.000 1.041 200 F HN 0.221 nan 8.300 nan 0.000 0.512 201 S N -2.393 113.322 115.700 0.025 0.000 2.527 201 S HA -0.019 4.451 4.470 -0.000 0.000 0.222 201 S C 1.721 176.278 174.600 -0.073 0.000 0.985 201 S CA 0.934 59.124 58.200 -0.015 0.000 0.921 201 S CB -0.230 62.967 63.200 -0.007 0.000 0.772 201 S HN 0.163 nan 8.310 nan 0.000 0.529 202 S N -0.444 115.198 115.700 -0.097 0.000 2.506 202 S HA 0.407 4.877 4.470 -0.000 0.000 0.219 202 S C -0.519 173.821 174.600 -0.433 0.000 1.031 202 S CA -0.265 57.800 58.200 -0.225 0.000 0.911 202 S CB 0.023 63.117 63.200 -0.177 0.000 0.812 202 S HN 0.606 nan 8.310 nan 0.000 0.497 203 Y N 0.106 120.261 120.300 -0.241 0.000 2.570 203 Y HA 0.432 4.982 4.550 -0.000 0.000 0.345 203 Y C 1.346 177.049 175.900 -0.329 0.000 1.014 203 Y CA -0.984 56.964 58.100 -0.253 0.000 1.063 203 Y CB 1.175 39.479 38.460 -0.260 0.000 1.272 203 Y HN -0.174 nan 8.280 nan 0.000 0.477 204 S N -0.201 115.475 115.700 -0.041 0.000 2.402 204 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 204 S C 1.470 175.972 174.600 -0.163 0.000 1.021 204 S CA 1.261 59.409 58.200 -0.087 0.000 0.974 204 S CB -0.188 63.008 63.200 -0.007 0.000 0.800 204 S HN 0.691 nan 8.310 nan 0.000 0.484 205 V N 0.039 119.823 119.914 -0.217 0.000 0.614 205 V HA -0.284 3.836 4.120 -0.000 0.000 0.092 205 V C 0.389 176.449 176.094 -0.056 0.000 1.640 205 V CA 1.595 63.707 62.300 -0.314 0.000 3.331 205 V CB -1.264 30.065 31.823 -0.824 0.000 0.607 205 V HN 0.462 nan 8.190 nan 0.000 0.622 206 I N 3.277 123.875 120.570 0.048 0.000 2.581 206 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 206 I C 0.975 177.198 176.117 0.176 0.000 1.129 206 I CA 1.237 62.633 61.300 0.159 0.000 1.397 206 I CB 0.276 38.472 38.000 0.326 0.000 1.399 206 I HN 0.757 nan 8.210 nan 0.000 0.537 207 S N 4.074 119.840 115.700 0.111 0.000 2.645 207 S HA 0.189 4.659 4.470 -0.000 0.000 0.266 207 S C 1.308 175.889 174.600 -0.031 0.000 1.258 207 S CA -0.190 58.051 58.200 0.068 0.000 0.990 207 S CB 1.214 64.433 63.200 0.031 0.000 0.967 207 S HN 0.688 nan 8.310 nan 0.000 0.556 208 S N 0.104 115.710 115.700 -0.158 0.000 2.442 208 S HA -0.170 4.300 4.470 -0.000 0.000 0.236 208 S C 1.172 175.428 174.600 -0.574 0.000 1.007 208 S CA 1.058 58.941 58.200 -0.530 0.000 0.965 208 S CB -0.849 62.195 63.200 -0.261 0.000 0.773 208 S HN 0.881 nan 8.310 nan 0.000 0.504 209 D N 0.827 121.069 120.400 -0.263 0.000 2.349 209 D HA -0.004 4.636 4.640 -0.000 0.000 0.224 209 D C 1.341 177.572 176.300 -0.116 0.000 1.029 209 D CA 0.257 54.159 54.000 -0.164 0.000 0.879 209 D CB -0.275 40.492 40.800 -0.056 0.000 0.906 209 D HN 0.489 nan 8.370 nan 0.000 0.528 210 M N 0.030 119.556 119.600 -0.123 0.000 2.453 210 M HA 0.159 4.639 4.480 -0.000 0.000 0.239 210 M C -0.806 175.602 176.300 0.179 0.000 1.151 210 M CA -0.137 55.191 55.300 0.047 0.000 0.989 210 M CB -0.098 32.564 32.600 0.102 0.000 1.548 210 M HN 0.065 nan 8.290 nan 0.000 0.479 211 Y N -4.256 116.084 120.300 0.067 0.000 2.702 211 Y HA 0.551 5.101 4.550 -0.000 0.000 0.336 211 Y C -1.207 174.727 175.900 0.057 0.000 1.203 211 Y CA -1.567 56.582 58.100 0.080 0.000 1.072 211 Y CB 0.515 39.021 38.460 0.077 0.000 1.327 211 Y HN -0.254 nan 8.280 nan 0.000 0.456 212 T N 2.301 117.012 114.554 0.262 0.000 2.797 212 T HA 0.758 5.108 4.350 -0.000 0.000 0.279 212 T C -0.028 174.740 174.700 0.114 0.000 0.991 212 T CA -0.219 61.928 62.100 0.077 0.000 0.979 212 T CB 1.232 70.046 68.868 -0.091 0.000 0.943 212 T HN 0.976 nan 8.240 nan 0.000 0.444 213 A N 3.109 125.973 122.820 0.074 0.000 2.511 213 A HA 0.308 4.628 4.320 -0.000 0.000 0.242 213 A C 1.547 179.098 177.584 -0.054 0.000 1.069 213 A CA -0.263 51.811 52.037 0.062 0.000 0.763 213 A CB -0.201 18.830 19.000 0.051 0.000 1.001 213 A HN 1.022 nan 8.150 nan 0.000 0.498 214 L N 1.531 122.722 121.223 -0.053 0.000 2.187 214 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 214 L C 2.191 179.076 176.870 0.024 0.000 1.100 214 L CA 1.517 56.277 54.840 -0.134 0.000 0.765 214 L CB -0.565 41.465 42.059 -0.048 0.000 0.904 214 L HN 0.976 nan 8.230 nan 0.000 0.437 215 N N -0.347 118.379 118.700 0.044 0.000 2.512 215 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 215 N C 1.194 176.688 175.510 -0.027 0.000 1.073 215 N CA 0.859 53.939 53.050 0.051 0.000 0.911 215 N CB -0.100 38.409 38.487 0.036 0.000 0.964 215 N HN 0.254 nan 8.380 nan 0.000 0.447 216 K N -0.352 119.989 120.400 -0.098 0.000 2.358 216 K HA 0.349 4.669 4.320 -0.000 0.000 0.200 216 K C 1.474 177.897 176.600 -0.295 0.000 1.030 216 K CA 0.381 56.574 56.287 -0.157 0.000 1.097 216 K CB 0.491 32.909 32.500 -0.138 0.000 0.862 216 K HN 0.204 nan 8.250 nan 0.000 0.534 217 A N 1.917 124.504 122.820 -0.388 0.000 1.877 217 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 217 A C 2.118 179.396 177.584 -0.510 0.000 1.186 217 A CA 1.367 52.978 52.037 -0.710 0.000 0.620 217 A CB -0.399 18.186 19.000 -0.691 0.000 0.822 217 A HN 0.345 nan 8.150 nan 0.000 0.443 218 Q N -0.732 118.805 119.800 -0.438 0.000 2.234 218 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 218 Q C 2.130 177.919 176.000 -0.352 0.000 0.980 218 Q CA 1.312 56.686 55.803 -0.715 0.000 0.869 218 Q CB -0.372 27.951 28.738 -0.691 0.000 0.912 218 Q HN 0.698 nan 8.270 nan 0.000 0.436 219 A N 0.290 122.963 122.820 -0.246 0.000 2.169 219 A HA -0.036 4.284 4.320 -0.000 0.000 0.212 219 A C 0.709 178.228 177.584 -0.109 0.000 1.153 219 A CA 0.082 52.032 52.037 -0.145 0.000 0.756 219 A CB 0.194 19.123 19.000 -0.119 0.000 0.813 219 A HN 0.144 nan 8.150 nan 0.000 0.471 220 Q N 0.631 120.338 119.800 -0.154 0.000 2.361 220 Q HA 0.084 4.423 4.340 -0.000 0.000 0.276 220 Q C 0.579 176.612 176.000 0.056 0.000 1.022 220 Q CA 0.376 56.140 55.803 -0.065 0.000 0.898 220 Q CB 0.703 29.369 28.738 -0.120 0.000 1.246 220 Q HN 0.523 nan 8.270 nan 0.000 0.410 221 K N 1.041 121.482 120.400 0.069 0.000 1.973 221 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 221 K C 1.286 177.964 176.600 0.130 0.000 1.045 221 K CA 1.411 57.749 56.287 0.085 0.000 0.937 221 K CB -0.090 32.449 32.500 0.064 0.000 0.721 221 K HN 0.705 nan 8.250 nan 0.000 0.438 222 G N 1.210 110.103 108.800 0.155 0.000 3.310 222 G HA2 0.051 4.011 3.960 -0.000 0.000 0.176 222 G HA3 0.051 4.011 3.960 -0.000 0.000 0.176 222 G C -0.796 174.245 174.900 0.236 0.000 1.307 222 G CA -0.263 44.937 45.100 0.166 0.000 0.935 222 G HN 0.331 nan 8.290 nan 0.000 0.628 223 D N -0.457 120.035 120.400 0.152 0.000 2.383 223 D HA 0.495 5.135 4.640 -0.000 0.000 0.248 223 D C -0.450 175.936 176.300 0.143 0.000 1.170 223 D CA -0.147 53.872 54.000 0.032 0.000 0.977 223 D CB 1.351 42.145 40.800 -0.010 0.000 1.120 223 D HN 0.360 nan 8.370 nan 0.000 0.481 224 F N -2.753 117.231 119.950 0.056 0.000 2.779 224 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 224 F C -1.500 174.327 175.800 0.045 0.000 1.164 224 F CA -1.232 56.794 58.000 0.044 0.000 0.924 224 F CB 0.899 39.915 39.000 0.028 0.000 1.348 224 F HN 0.016 nan 8.300 nan 0.000 0.467 225 D N 0.887 121.457 120.400 0.283 0.000 2.228 225 D HA 0.678 5.318 4.640 -0.000 0.000 0.247 225 D C -0.962 175.516 176.300 0.296 0.000 0.995 225 D CA -0.335 53.779 54.000 0.191 0.000 0.903 225 D CB 2.557 43.465 40.800 0.180 0.000 1.205 225 D HN 0.467 nan 8.370 nan 0.000 0.459 226 V N 0.948 120.960 119.914 0.163 0.000 2.709 226 V HA 0.404 4.524 4.120 -0.000 0.000 0.308 226 V C -0.394 175.703 176.094 0.006 0.000 1.062 226 V CA -0.819 61.550 62.300 0.115 0.000 0.901 226 V CB 2.377 34.234 31.823 0.057 0.000 1.003 226 V HN 0.276 nan 8.190 nan 0.000 0.425 227 V N 3.638 123.470 119.914 -0.136 0.000 2.376 227 V HA 0.927 5.046 4.120 -0.000 0.000 0.287 227 V C 0.144 176.129 176.094 -0.182 0.000 1.015 227 V CA 0.044 62.207 62.300 -0.228 0.000 0.834 227 V CB 1.214 32.657 31.823 -0.635 0.000 1.001 227 V HN 1.134 nan 8.190 nan 0.000 0.428 228 A N 4.822 127.592 122.820 -0.084 0.000 2.588 228 A HA 0.851 5.171 4.320 -0.000 0.000 0.290 228 A C -1.093 176.463 177.584 -0.046 0.000 1.136 228 A CA -0.856 51.140 52.037 -0.069 0.000 0.681 228 A CB 1.890 20.861 19.000 -0.048 0.000 1.282 228 A HN 0.625 nan 8.150 nan 0.000 0.421 229 K N 0.720 121.091 120.400 -0.048 0.000 2.159 229 K HA 0.646 4.966 4.320 -0.000 0.000 0.266 229 K C -1.198 175.374 176.600 -0.047 0.000 0.975 229 K CA -0.481 55.779 56.287 -0.044 0.000 0.865 229 K CB 0.799 33.272 32.500 -0.046 0.000 1.087 229 K HN 0.579 nan 8.250 nan 0.000 0.446 230 I N 6.884 127.426 120.570 -0.047 0.000 2.363 230 I HA 0.004 4.174 4.170 -0.000 0.000 0.292 230 I C 0.898 176.984 176.117 -0.051 0.000 1.075 230 I CA -0.094 61.174 61.300 -0.054 0.000 1.333 230 I CB 0.686 38.652 38.000 -0.056 0.000 1.415 230 I HN 0.683 nan 8.210 nan 0.000 0.502 231 L N 5.398 126.586 121.223 -0.059 0.000 2.375 231 L HA 0.142 4.482 4.340 -0.000 0.000 0.215 231 L C 0.717 177.561 176.870 -0.042 0.000 1.108 231 L CA 0.529 55.337 54.840 -0.053 0.000 0.830 231 L CB -0.035 41.989 42.059 -0.058 0.000 0.959 231 L HN 0.649 nan 8.230 nan 0.000 0.457 232 Q N -0.096 119.686 119.800 -0.030 0.000 2.438 232 Q HA 0.384 4.724 4.340 -0.000 0.000 0.272 232 Q C -2.014 174.005 176.000 0.032 0.000 0.994 232 Q CA -0.385 55.419 55.803 0.001 0.000 0.887 232 Q CB 2.754 31.508 28.738 0.027 0.000 1.432 232 Q HN -0.166 nan 8.270 nan 0.000 0.392 233 V N 3.473 123.410 119.914 0.037 0.000 2.444 233 V HA 0.439 4.559 4.120 -0.000 0.000 0.294 233 V C -0.941 175.226 176.094 0.121 0.000 1.022 233 V CA -0.501 61.837 62.300 0.064 0.000 0.850 233 V CB 1.542 33.380 31.823 0.024 0.000 0.992 233 V HN 0.794 nan 8.190 nan 0.000 0.426 234 H N 3.578 122.665 119.070 0.028 0.000 2.646 234 H HA 0.391 4.947 4.556 -0.000 0.000 0.328 234 H C -0.312 175.020 175.328 0.006 0.000 0.998 234 H CA -0.628 55.432 56.048 0.020 0.000 1.225 234 H CB 1.384 31.170 29.762 0.040 0.000 1.457 234 H HN 0.759 nan 8.280 nan 0.000 0.505 235 E N 5.186 125.520 120.200 0.223 0.000 2.166 235 E HA -0.014 4.336 4.350 -0.000 0.000 0.279 235 E C -0.110 176.419 176.600 -0.118 0.000 1.095 235 E CA -0.323 56.092 56.400 0.026 0.000 0.888 235 E CB 0.625 30.335 29.700 0.017 0.000 1.041 235 E HN 0.603 nan 8.360 nan 0.000 0.414 236 L N 3.982 125.092 121.223 -0.188 0.000 2.477 236 L HA 0.302 4.642 4.340 -0.000 0.000 0.220 236 L C -0.070 176.732 176.870 -0.112 0.000 1.106 236 L CA 0.880 55.586 54.840 -0.225 0.000 0.851 236 L CB 0.132 42.064 42.059 -0.212 0.000 0.994 236 L HN 0.533 nan 8.230 nan 0.000 0.462 237 D N -2.632 117.720 120.400 -0.080 0.000 2.683 237 D HA 0.050 4.690 4.640 -0.000 0.000 0.246 237 D C 0.359 176.611 176.300 -0.080 0.000 1.238 237 D CA -0.331 53.638 54.000 -0.052 0.000 0.759 237 D CB 1.279 42.068 40.800 -0.019 0.000 1.349 237 D HN -0.141 nan 8.370 nan 0.000 0.426 238 E N 0.180 120.322 120.200 -0.096 0.000 2.197 238 E HA -0.246 4.104 4.350 -0.000 0.000 0.205 238 E C 0.199 176.439 176.600 -0.600 0.000 1.029 238 E CA 1.874 58.103 56.400 -0.285 0.000 0.828 238 E CB 0.054 29.656 29.700 -0.164 0.000 0.737 238 E HN 0.373 nan 8.360 nan 0.000 0.464 239 Y N -1.659 118.636 120.300 -0.009 0.000 2.738 239 Y HA 0.228 4.778 4.550 -0.000 0.000 0.249 239 Y C -0.573 175.323 175.900 -0.007 0.000 1.153 239 Y CA -0.280 57.816 58.100 -0.007 0.000 1.165 239 Y CB 1.416 39.868 38.460 -0.014 0.000 1.235 239 Y HN -0.221 nan 8.280 nan 0.000 0.559 240 T N 1.451 116.037 114.554 0.054 0.000 2.893 240 T HA 0.266 4.616 4.350 -0.000 0.000 0.324 240 T C -0.430 174.271 174.700 0.002 0.000 1.082 240 T CA -0.569 61.551 62.100 0.032 0.000 0.983 240 T CB 0.046 68.917 68.868 0.005 0.000 1.005 240 T HN 0.019 nan 8.240 nan 0.000 0.475 241 N N 3.069 121.788 118.700 0.032 0.000 2.437 241 N HA 0.169 4.909 4.740 -0.000 0.000 0.259 241 N C -0.210 175.327 175.510 0.045 0.000 0.983 241 N CA -0.430 52.639 53.050 0.031 0.000 0.937 241 N CB 1.423 39.938 38.487 0.046 0.000 1.122 241 N HN 0.635 nan 8.380 nan 0.000 0.499 242 E N 3.395 123.623 120.200 0.046 0.000 2.194 242 E HA 0.218 4.568 4.350 -0.000 0.000 0.284 242 E C -0.718 175.966 176.600 0.139 0.000 1.035 242 E CA -0.426 56.029 56.400 0.090 0.000 0.836 242 E CB 0.613 30.356 29.700 0.073 0.000 1.070 242 E HN 0.425 nan 8.360 nan 0.000 0.401 243 L N 4.850 126.145 121.223 0.120 0.000 2.295 243 L HA 0.394 4.734 4.340 -0.000 0.000 0.285 243 L C 0.176 177.072 176.870 0.044 0.000 1.035 243 L CA -0.662 54.218 54.840 0.068 0.000 0.806 243 L CB 1.261 43.324 42.059 0.007 0.000 1.214 243 L HN 0.422 nan 8.230 nan 0.000 0.426 244 K N 4.890 125.257 120.400 -0.055 0.000 2.264 244 K HA 0.538 4.858 4.320 -0.000 0.000 0.277 244 K C -1.078 175.377 176.600 -0.242 0.000 1.067 244 K CA -0.455 55.608 56.287 -0.374 0.000 0.900 244 K CB 0.622 32.948 32.500 -0.289 0.000 1.124 244 K HN 0.538 nan 8.250 nan 0.000 0.469 245 L N 3.629 124.719 121.223 -0.222 0.000 2.334 245 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 245 L C -0.284 176.555 176.870 -0.052 0.000 1.036 245 L CA -0.832 53.955 54.840 -0.089 0.000 0.807 245 L CB 1.542 43.588 42.059 -0.021 0.000 1.231 245 L HN 0.557 nan 8.230 nan 0.000 0.438 246 K N 1.637 122.019 120.400 -0.029 0.000 2.535 246 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 246 K C -1.760 174.836 176.600 -0.008 0.000 0.942 246 K CA -0.603 55.683 56.287 -0.001 0.000 0.798 246 K CB 2.009 34.500 32.500 -0.014 0.000 1.267 246 K HN 0.743 nan 8.250 nan 0.000 0.434 247 D N 2.313 122.717 120.400 0.008 0.000 2.650 247 D HA 0.307 4.947 4.640 -0.000 0.000 0.255 247 D C 0.831 177.127 176.300 -0.007 0.000 1.135 247 D CA -0.327 53.662 54.000 -0.018 0.000 1.099 247 D CB 0.718 41.503 40.800 -0.025 0.000 1.273 247 D HN 0.414 nan 8.370 nan 0.000 0.628 248 A N 0.022 122.834 122.820 -0.014 0.000 1.940 248 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 248 A C 2.006 179.602 177.584 0.020 0.000 1.176 248 A CA 2.694 54.732 52.037 0.002 0.000 0.631 248 A CB -1.223 17.784 19.000 0.012 0.000 0.814 248 A HN 0.671 nan 8.150 nan 0.000 0.446 249 S N -1.408 114.312 115.700 0.033 0.000 2.595 249 S HA 0.283 4.753 4.470 -0.000 0.000 0.235 249 S C 1.515 176.138 174.600 0.039 0.000 0.974 249 S CA 1.169 59.391 58.200 0.037 0.000 0.942 249 S CB -0.786 62.440 63.200 0.043 0.000 0.766 249 S HN 2.001 nan 8.310 nan 0.000 0.536 250 G N -0.043 108.779 108.800 0.036 0.000 2.168 250 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 250 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 250 G C -0.080 174.854 174.900 0.057 0.000 0.977 250 G CA 0.463 45.585 45.100 0.037 0.000 0.659 250 G HN 0.765 nan 8.290 nan 0.000 0.533 251 Q N -0.115 119.740 119.800 0.092 0.000 2.259 251 Q HA 0.633 4.973 4.340 -0.000 0.000 0.246 251 Q C -0.111 175.999 176.000 0.183 0.000 0.920 251 Q CA -0.458 55.432 55.803 0.146 0.000 0.895 251 Q CB 1.645 30.525 28.738 0.236 0.000 1.220 251 Q HN 0.330 nan 8.270 nan 0.000 0.439 252 V N 5.022 125.017 119.914 0.135 0.000 2.417 252 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 252 V C -0.881 175.255 176.094 0.069 0.000 1.024 252 V CA -0.445 61.905 62.300 0.084 0.000 0.861 252 V CB 0.731 32.541 31.823 -0.022 0.000 0.985 252 V HN 0.673 nan 8.190 nan 0.000 0.436 253 F N 3.358 123.264 119.950 -0.074 0.000 2.598 253 F HA 0.730 5.257 4.527 -0.000 0.000 0.327 253 F C -0.458 175.253 175.800 -0.149 0.000 1.057 253 F CA -0.853 57.156 58.000 0.015 0.000 0.957 253 F CB 1.993 41.051 39.000 0.096 0.000 1.278 253 F HN 0.312 nan 8.300 nan 0.000 0.484 254 Y N -0.336 120.093 120.300 0.216 0.000 2.562 254 Y HA 0.651 5.201 4.550 -0.000 0.000 0.343 254 Y C 0.097 176.068 175.900 0.117 0.000 1.025 254 Y CA -0.796 57.377 58.100 0.122 0.000 1.082 254 Y CB 2.430 40.923 38.460 0.056 0.000 1.264 254 Y HN 0.500 nan 8.280 nan 0.000 0.478 255 T N 2.262 116.950 114.554 0.224 0.000 2.942 255 T HA 0.543 4.893 4.350 -0.000 0.000 0.327 255 T C -1.874 172.879 174.700 0.089 0.000 1.360 255 T CA -0.690 61.485 62.100 0.124 0.000 1.055 255 T CB 0.675 69.581 68.868 0.064 0.000 1.261 255 T HN 0.513 nan 8.240 nan 0.000 0.485 256 L N 3.930 125.187 121.223 0.057 0.000 2.275 256 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 256 L C 0.439 177.345 176.870 0.060 0.000 1.046 256 L CA -0.743 54.126 54.840 0.048 0.000 0.805 256 L CB 1.567 43.640 42.059 0.025 0.000 1.193 256 L HN 0.742 nan 8.230 nan 0.000 0.426 257 S N 3.665 119.416 115.700 0.086 0.000 2.472 257 S HA 0.523 4.993 4.470 -0.000 0.000 0.303 257 S C -0.701 174.019 174.600 0.200 0.000 1.099 257 S CA -0.873 57.433 58.200 0.177 0.000 1.077 257 S CB 1.921 65.213 63.200 0.153 0.000 1.031 257 S HN 0.453 nan 8.310 nan 0.000 0.487 258 L N 3.543 124.897 121.223 0.219 0.000 2.385 258 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 258 L C 1.395 178.320 176.870 0.090 0.000 1.106 258 L CA 0.337 55.220 54.840 0.072 0.000 0.856 258 L CB 0.254 42.260 42.059 -0.090 0.000 1.186 258 L HN 0.999 nan 8.230 nan 0.000 0.453 259 K N 3.571 124.067 120.400 0.161 0.000 2.209 259 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 259 K C 1.529 178.240 176.600 0.185 0.000 1.048 259 K CA 1.437 57.849 56.287 0.208 0.000 0.940 259 K CB -0.019 32.630 32.500 0.247 0.000 0.729 259 K HN 0.757 nan 8.250 nan 0.000 0.451 260 L N 0.373 121.651 121.223 0.092 0.000 2.141 260 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 260 L C 2.258 179.094 176.870 -0.057 0.000 1.094 260 L CA 1.361 56.178 54.840 -0.038 0.000 0.763 260 L CB -0.195 41.752 42.059 -0.187 0.000 0.908 260 L HN 0.094 nan 8.230 nan 0.000 0.437 261 K N -0.448 119.812 120.400 -0.235 0.000 2.128 261 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 261 K C 0.246 176.672 176.600 -0.289 0.000 1.050 261 K CA 0.762 56.783 56.287 -0.443 0.000 0.966 261 K CB 0.235 31.962 32.500 -1.288 0.000 0.759 261 K HN 0.122 nan 8.250 nan 0.000 0.454 262 F N 1.863 121.949 119.950 0.227 0.000 2.438 262 F HA 0.235 4.762 4.527 -0.000 0.000 0.315 262 F C -1.867 174.056 175.800 0.204 0.000 1.258 262 F CA -1.850 56.343 58.000 0.320 0.000 1.180 262 F CB 1.127 40.247 39.000 0.200 0.000 1.412 262 F HN -0.080 nan 8.300 nan 0.000 0.544 263 P HA -0.086 nan 4.420 nan 0.000 0.245 263 P C 0.613 177.977 177.300 0.108 0.000 1.212 263 P CA 1.077 64.272 63.100 0.158 0.000 0.774 263 P CB -0.392 31.384 31.700 0.127 0.000 0.999 264 H N -1.525 117.474 119.070 -0.118 0.000 2.563 264 H HA 0.224 4.780 4.556 -0.000 0.000 0.264 264 H C 0.861 176.147 175.328 -0.071 0.000 0.957 264 H CA -0.423 55.536 56.048 -0.149 0.000 1.173 264 H CB -0.688 28.882 29.762 -0.320 0.000 1.420 264 H HN -0.102 nan 8.280 nan 0.000 0.551 265 V N 1.170 120.801 119.914 -0.471 0.000 2.686 265 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 265 V C 0.091 176.095 176.094 -0.151 0.000 1.055 265 V CA -0.819 61.264 62.300 -0.362 0.000 1.050 265 V CB 0.945 32.566 31.823 -0.336 0.000 0.984 265 V HN 0.669 nan 8.190 nan 0.000 0.482 266 R N 1.804 122.237 120.500 -0.112 0.000 2.739 266 R HA 0.547 4.887 4.340 -0.000 0.000 0.271 266 R C -0.534 175.733 176.300 -0.055 0.000 1.010 266 R CA -0.715 55.347 56.100 -0.065 0.000 0.897 266 R CB 0.965 31.236 30.300 -0.048 0.000 1.236 266 R HN 0.567 nan 8.270 nan 0.000 0.466 267 T N 0.903 115.432 114.554 -0.043 0.000 2.946 267 T HA 0.232 4.582 4.350 -0.000 0.000 0.312 267 T C 1.349 176.023 174.700 -0.044 0.000 1.066 267 T CA 1.722 63.797 62.100 -0.041 0.000 1.138 267 T CB 0.529 69.374 68.868 -0.038 0.000 1.014 267 T HN 0.946 nan 8.240 nan 0.000 0.544 268 G N 2.176 110.949 108.800 -0.044 0.000 2.225 268 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 268 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 268 G C 0.050 174.928 174.900 -0.037 0.000 0.988 268 G CA -0.200 44.874 45.100 -0.043 0.000 0.625 268 G HN 0.642 nan 8.290 nan 0.000 0.527 269 E N 0.060 120.240 120.200 -0.034 0.000 2.283 269 E HA 0.577 4.927 4.350 -0.000 0.000 0.271 269 E C 0.199 176.795 176.600 -0.006 0.000 1.031 269 E CA -0.549 55.841 56.400 -0.017 0.000 0.868 269 E CB 2.025 31.715 29.700 -0.016 0.000 1.094 269 E HN 0.170 nan 8.360 nan 0.000 0.401 270 V N 2.241 122.173 119.914 0.030 0.000 2.481 270 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 270 V C 0.268 176.478 176.094 0.194 0.000 1.042 270 V CA -0.542 61.790 62.300 0.054 0.000 0.928 270 V CB 1.429 33.234 31.823 -0.030 0.000 0.986 270 V HN 0.492 nan 8.190 nan 0.000 0.462 271 V N 2.968 122.969 119.914 0.146 0.000 3.102 271 V HA 0.820 4.940 4.120 -0.000 0.000 0.312 271 V C -0.687 175.484 176.094 0.129 0.000 1.135 271 V CA -1.302 61.071 62.300 0.122 0.000 1.022 271 V CB 2.139 33.941 31.823 -0.034 0.000 1.056 271 V HN 0.877 nan 8.190 nan 0.000 0.436 272 R N 1.723 122.232 120.500 0.015 0.000 2.439 272 R HA 0.718 5.058 4.340 -0.000 0.000 0.310 272 R C -1.407 174.865 176.300 -0.046 0.000 0.955 272 R CA -0.558 55.545 56.100 0.006 0.000 0.853 272 R CB 1.397 31.682 30.300 -0.025 0.000 1.171 272 R HN 0.878 nan 8.270 nan 0.000 0.449 273 I N 4.370 124.917 120.570 -0.038 0.000 2.315 273 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 273 I C 0.058 176.154 176.117 -0.035 0.000 1.006 273 I CA -0.879 60.376 61.300 -0.076 0.000 1.265 273 I CB 1.267 39.205 38.000 -0.103 0.000 1.387 273 I HN 0.503 nan 8.210 nan 0.000 0.475 274 R N 5.955 126.439 120.500 -0.027 0.000 2.196 274 R HA 0.323 4.663 4.340 -0.000 0.000 0.340 274 R C -0.283 176.016 176.300 -0.001 0.000 1.043 274 R CA -0.057 56.052 56.100 0.015 0.000 0.883 274 R CB 0.394 30.724 30.300 0.050 0.000 1.078 274 R HN 0.675 nan 8.270 nan 0.000 0.462 275 S N 2.293 117.978 115.700 -0.025 0.000 3.576 275 S HA 0.004 4.474 4.470 -0.000 0.000 0.658 275 S C -1.197 173.290 174.600 -0.188 0.000 0.560 275 S CA 0.404 58.570 58.200 -0.056 0.000 1.438 275 S CB -1.289 61.983 63.200 0.119 0.000 0.937 275 S HN 1.114 nan 8.310 nan 0.000 0.998 276 A N 4.097 126.667 122.820 -0.416 0.000 2.475 276 A HA 0.944 5.264 4.320 -0.000 0.000 0.301 276 A C 0.053 177.158 177.584 -0.798 0.000 1.059 276 A CA 0.079 51.809 52.037 -0.512 0.000 0.710 276 A CB 1.830 20.529 19.000 -0.501 0.000 1.288 276 A HN 1.726 nan 8.150 nan 0.000 0.408 277 T N -1.376 112.944 114.554 -0.389 0.000 2.932 277 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 277 T C -0.635 174.139 174.700 0.122 0.000 1.039 277 T CA -0.492 61.524 62.100 -0.141 0.000 1.024 277 T CB 1.140 70.013 68.868 0.010 0.000 1.090 277 T HN 0.796 nan 8.240 nan 0.000 0.496 278 Y N 1.693 122.176 120.300 0.305 0.000 2.319 278 Y HA 0.357 4.907 4.550 -0.000 0.000 0.328 278 Y C 0.232 176.257 175.900 0.209 0.000 1.133 278 Y CA -0.668 57.639 58.100 0.344 0.000 1.265 278 Y CB 0.795 39.480 38.460 0.375 0.000 1.218 278 Y HN 0.766 nan 8.280 nan 0.000 0.508 279 D N 5.649 125.761 120.400 -0.480 0.000 2.365 279 D HA 0.030 4.669 4.640 -0.000 0.000 0.237 279 D C 0.556 176.585 176.300 -0.451 0.000 1.190 279 D CA 0.101 53.900 54.000 -0.334 0.000 0.867 279 D CB 0.800 41.459 40.800 -0.235 0.000 1.050 279 D HN 0.691 nan 8.370 nan 0.000 0.491 280 E N 1.521 121.671 120.200 -0.083 0.000 2.153 280 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 280 E C 1.491 178.105 176.600 0.023 0.000 0.988 280 E CA 0.952 57.405 56.400 0.090 0.000 0.811 280 E CB -0.231 29.558 29.700 0.147 0.000 0.746 280 E HN 0.603 nan 8.360 nan 0.000 0.466 281 T N -0.580 113.957 114.554 -0.028 0.000 3.380 281 T HA 0.068 4.418 4.350 -0.000 0.000 0.250 281 T C 0.461 175.132 174.700 -0.050 0.000 1.082 281 T CA -0.154 61.932 62.100 -0.023 0.000 0.968 281 T CB -0.529 68.326 68.868 -0.022 0.000 1.027 281 T HN -0.037 nan 8.240 nan 0.000 0.575 282 S N -0.433 115.216 115.700 -0.085 0.000 2.422 282 S HA 0.473 4.943 4.470 -0.000 0.000 0.308 282 S C 0.595 175.174 174.600 -0.035 0.000 1.097 282 S CA -0.735 57.410 58.200 -0.091 0.000 1.099 282 S CB 1.724 64.819 63.200 -0.175 0.000 0.976 282 S HN 0.205 nan 8.310 nan 0.000 0.471 283 T N 3.205 117.741 114.554 -0.030 0.000 3.056 283 T HA 0.064 4.414 4.350 -0.000 0.000 0.241 283 T C 1.520 176.209 174.700 -0.019 0.000 1.006 283 T CA 0.636 62.729 62.100 -0.011 0.000 1.115 283 T CB -0.056 68.805 68.868 -0.010 0.000 0.939 283 T HN 0.581 nan 8.240 nan 0.000 0.462 284 Q N 1.178 120.955 119.800 -0.039 0.000 2.042 284 Q HA 0.240 4.580 4.340 -0.000 0.000 0.194 284 Q C 0.593 176.561 176.000 -0.054 0.000 0.978 284 Q CA 0.900 56.676 55.803 -0.045 0.000 0.828 284 Q CB 0.125 28.827 28.738 -0.060 0.000 0.901 284 Q HN 0.268 nan 8.270 nan 0.000 0.461 285 K N 1.077 121.427 120.400 -0.084 0.000 2.098 285 K HA 0.316 4.636 4.320 -0.000 0.000 0.261 285 K C -0.664 175.894 176.600 -0.069 0.000 0.987 285 K CA -0.399 55.844 56.287 -0.072 0.000 0.916 285 K CB 0.995 33.382 32.500 -0.189 0.000 1.039 285 K HN -0.081 nan 8.250 nan 0.000 0.455 286 K N 1.851 122.180 120.400 -0.118 0.000 2.285 286 K HA 0.231 4.551 4.320 -0.000 0.000 0.286 286 K C -0.750 175.790 176.600 -0.100 0.000 1.072 286 K CA -0.410 55.707 56.287 -0.285 0.000 0.913 286 K CB 1.089 33.038 32.500 -0.918 0.000 1.067 286 K HN 0.220 nan 8.250 nan 0.000 0.479 287 V N 5.129 125.033 119.914 -0.017 0.000 2.513 287 V HA 0.372 4.492 4.120 -0.000 0.000 0.299 287 V C -0.102 176.106 176.094 0.191 0.000 1.035 287 V CA -0.967 61.407 62.300 0.124 0.000 0.889 287 V CB 1.616 33.441 31.823 0.003 0.000 0.988 287 V HN 0.619 nan 8.190 nan 0.000 0.440 288 L N 5.113 126.489 121.223 0.255 0.000 2.309 288 L HA 0.603 4.942 4.340 -0.000 0.000 0.282 288 L C -0.611 176.282 176.870 0.039 0.000 1.036 288 L CA -0.406 54.529 54.840 0.158 0.000 0.806 288 L CB 1.682 43.815 42.059 0.122 0.000 1.220 288 L HN 0.467 nan 8.230 nan 0.000 0.429 289 I N 3.867 124.426 120.570 -0.018 0.000 2.404 289 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 289 I C -0.370 175.693 176.117 -0.091 0.000 0.992 289 I CA -0.485 60.788 61.300 -0.045 0.000 1.149 289 I CB 1.855 39.830 38.000 -0.042 0.000 1.315 289 I HN 0.370 nan 8.210 nan 0.000 0.446 290 L N 4.522 125.694 121.223 -0.085 0.000 2.334 290 L HA 0.577 4.917 4.340 -0.000 0.000 0.272 290 L C 0.068 176.846 176.870 -0.154 0.000 1.020 290 L CA -0.447 54.320 54.840 -0.122 0.000 0.812 290 L CB 1.812 43.825 42.059 -0.078 0.000 1.264 290 L HN 0.553 nan 8.230 nan 0.000 0.439 291 S N -2.079 113.453 115.700 -0.280 0.000 2.767 291 S HA 0.212 4.682 4.470 -0.000 0.000 0.300 291 S C 0.780 175.176 174.600 -0.340 0.000 1.123 291 S CA -0.537 57.434 58.200 -0.382 0.000 0.992 291 S CB 1.134 63.827 63.200 -0.845 0.000 1.138 291 S HN 0.827 nan 8.310 nan 0.000 0.550 292 H N -0.290 118.550 119.070 -0.383 0.000 2.518 292 H HA -0.066 4.490 4.556 -0.000 0.000 0.289 292 H C 1.068 176.402 175.328 0.010 0.000 1.051 292 H CA 1.703 57.665 56.048 -0.143 0.000 1.280 292 H CB -0.458 29.303 29.762 -0.002 0.000 1.380 292 H HN 0.712 nan 8.280 nan 0.000 0.566 293 Y N -0.993 119.092 120.300 -0.359 0.000 2.467 293 Y HA 0.495 5.045 4.550 -0.000 0.000 0.250 293 Y C 0.270 176.145 175.900 -0.041 0.000 1.155 293 Y CA -1.174 56.773 58.100 -0.254 0.000 1.249 293 Y CB -0.276 37.664 38.460 -0.867 0.000 1.146 293 Y HN -0.008 nan 8.280 nan 0.000 0.524 294 S N 2.227 117.871 115.700 -0.093 0.000 2.579 294 S HA 0.170 4.640 4.470 -0.000 0.000 0.275 294 S C -0.300 174.410 174.600 0.182 0.000 1.345 294 S CA -0.333 57.881 58.200 0.023 0.000 1.031 294 S CB 0.445 63.586 63.200 -0.099 0.000 0.892 294 S HN 0.531 nan 8.310 nan 0.000 0.529 295 N N 0.728 119.506 118.700 0.130 0.000 2.235 295 N HA 0.404 5.144 4.740 -0.000 0.000 0.293 295 N C -1.581 173.858 175.510 -0.118 0.000 1.083 295 N CA -0.548 52.618 53.050 0.193 0.000 0.801 295 N CB 0.977 39.636 38.487 0.288 0.000 1.559 295 N HN 0.491 nan 8.380 nan 0.000 0.472 296 I N 3.905 124.233 120.570 -0.403 0.000 2.337 296 I HA 0.366 4.536 4.170 -0.000 0.000 0.285 296 I C -0.203 175.910 176.117 -0.006 0.000 1.041 296 I CA -0.493 60.569 61.300 -0.396 0.000 1.199 296 I CB 0.491 37.997 38.000 -0.824 0.000 1.370 296 I HN 0.352 nan 8.210 nan 0.000 0.470 297 I N 5.890 126.448 120.570 -0.020 0.000 2.331 297 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 297 I C 0.942 176.993 176.117 -0.110 0.000 0.998 297 I CA -0.336 60.962 61.300 -0.005 0.000 1.267 297 I CB 1.542 39.477 38.000 -0.109 0.000 1.386 297 I HN 0.538 nan 8.210 nan 0.000 0.476 298 T N 2.137 116.687 114.554 -0.005 0.000 2.849 298 T HA 0.589 4.939 4.350 -0.000 0.000 0.276 298 T C -0.417 174.154 174.700 -0.214 0.000 0.971 298 T CA -0.472 61.617 62.100 -0.018 0.000 0.949 298 T CB 1.001 69.936 68.868 0.112 0.000 1.093 298 T HN 0.162 nan 8.240 nan 0.000 0.545 299 F N 0.113 120.068 119.950 0.008 0.000 2.522 299 F HA 0.532 5.058 4.527 -0.000 0.000 0.324 299 F C 0.643 176.383 175.800 -0.100 0.000 1.077 299 F CA -1.694 56.284 58.000 -0.036 0.000 0.944 299 F CB 1.252 40.262 39.000 0.016 0.000 1.175 299 F HN 0.632 nan 8.300 nan 0.000 0.468 300 I N -0.199 120.335 120.570 -0.060 0.000 2.813 300 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 300 I C 0.924 177.025 176.117 -0.028 0.000 1.196 300 I CA -0.404 60.830 61.300 -0.110 0.000 1.421 300 I CB 0.432 38.270 38.000 -0.269 0.000 1.365 300 I HN 0.740 nan 8.210 nan 0.000 0.591 301 Q N 3.111 122.899 119.800 -0.021 0.000 2.173 301 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 301 Q C 2.122 178.118 176.000 -0.006 0.000 0.989 301 Q CA 2.252 58.051 55.803 -0.006 0.000 0.872 301 Q CB -0.343 28.388 28.738 -0.013 0.000 0.909 301 Q HN 0.985 nan 8.270 nan 0.000 0.420 302 S N -0.080 115.612 115.700 -0.014 0.000 2.555 302 S HA -0.013 4.457 4.470 -0.000 0.000 0.230 302 S C 0.997 175.622 174.600 0.042 0.000 0.978 302 S CA 0.069 58.271 58.200 0.004 0.000 0.934 302 S CB 0.047 63.247 63.200 -0.000 0.000 0.766 302 S HN 0.196 nan 8.310 nan 0.000 0.533 303 S N 2.018 117.762 115.700 0.073 0.000 2.629 303 S HA 0.028 4.498 4.470 -0.000 0.000 0.302 303 S C 1.149 175.741 174.600 -0.015 0.000 1.244 303 S CA -0.217 58.059 58.200 0.126 0.000 1.098 303 S CB 0.417 63.712 63.200 0.158 0.000 0.858 303 S HN 0.652 nan 8.310 nan 0.000 0.502 304 K N 4.185 124.566 120.400 -0.033 0.000 2.057 304 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 304 K C 1.908 178.426 176.600 -0.136 0.000 1.049 304 K CA 1.406 57.643 56.287 -0.083 0.000 0.931 304 K CB -0.259 32.183 32.500 -0.096 0.000 0.714 304 K HN 0.646 nan 8.250 nan 0.000 0.440 305 L N 1.174 122.279 121.223 -0.197 0.000 2.046 305 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 305 L C 2.254 178.904 176.870 -0.366 0.000 1.077 305 L CA 2.104 56.773 54.840 -0.285 0.000 0.747 305 L CB -0.674 41.156 42.059 -0.382 0.000 0.896 305 L HN 0.268 nan 8.230 nan 0.000 0.432 306 A N -0.717 121.828 122.820 -0.459 0.000 1.873 306 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 306 A C 2.315 179.790 177.584 -0.183 0.000 1.186 306 A CA 1.795 53.610 52.037 -0.370 0.000 0.616 306 A CB -0.500 18.323 19.000 -0.296 0.000 0.823 306 A HN 0.475 nan 8.150 nan 0.000 0.442 307 K N -0.457 119.865 120.400 -0.131 0.000 2.074 307 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 307 K C 2.154 178.707 176.600 -0.080 0.000 1.048 307 K CA 1.652 57.892 56.287 -0.080 0.000 0.926 307 K CB -0.187 32.280 32.500 -0.055 0.000 0.713 307 K HN 0.705 nan 8.250 nan 0.000 0.444 308 E N 0.766 120.907 120.200 -0.098 0.000 2.038 308 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 308 E C 1.932 178.483 176.600 -0.081 0.000 1.000 308 E CA 1.156 57.506 56.400 -0.083 0.000 0.803 308 E CB 0.072 29.717 29.700 -0.092 0.000 0.750 308 E HN 0.073 nan 8.360 nan 0.000 0.448 309 L N 0.921 122.076 121.223 -0.113 0.000 2.093 309 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 309 L C 2.492 179.317 176.870 -0.074 0.000 1.085 309 L CA 1.381 56.160 54.840 -0.100 0.000 0.755 309 L CB -0.430 41.545 42.059 -0.140 0.000 0.904 309 L HN 0.053 nan 8.230 nan 0.000 0.435 310 R N -0.939 119.517 120.500 -0.074 0.000 2.152 310 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 310 R C 2.128 178.407 176.300 -0.035 0.000 1.117 310 R CA 1.108 57.177 56.100 -0.052 0.000 0.981 310 R CB -0.338 29.932 30.300 -0.050 0.000 0.870 310 R HN 0.398 nan 8.270 nan 0.000 0.451 311 A N 1.051 123.850 122.820 -0.035 0.000 1.903 311 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 311 A C 1.808 179.385 177.584 -0.013 0.000 1.185 311 A CA 0.806 52.833 52.037 -0.018 0.000 0.628 311 A CB 0.023 19.014 19.000 -0.016 0.000 0.830 311 A HN 0.123 nan 8.150 nan 0.000 0.446 312 K N -0.546 119.841 120.400 -0.021 0.000 2.155 312 K HA 0.125 4.445 4.320 -0.000 0.000 0.203 312 K C -0.250 176.344 176.600 -0.010 0.000 1.052 312 K CA 0.512 56.790 56.287 -0.015 0.000 0.948 312 K CB -0.109 32.379 32.500 -0.020 0.000 0.728 312 K HN 0.438 nan 8.250 nan 0.000 0.448 313 I N 2.033 122.592 120.570 -0.017 0.000 2.325 313 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 313 I C -0.339 175.775 176.117 -0.004 0.000 1.019 313 I CA -0.349 60.944 61.300 -0.012 0.000 1.302 313 I CB 1.187 39.173 38.000 -0.023 0.000 1.401 313 I HN -0.003 nan 8.210 nan 0.000 0.485 314 Q N 3.723 123.529 119.800 0.010 0.000 2.458 314 Q HA 0.436 4.776 4.340 -0.000 0.000 0.282 314 Q C -1.191 174.831 176.000 0.036 0.000 1.106 314 Q CA -0.776 55.042 55.803 0.025 0.000 0.814 314 Q CB 2.042 30.808 28.738 0.046 0.000 1.425 314 Q HN 0.456 nan 8.270 nan 0.000 0.437 315 D N 0.270 120.703 120.400 0.055 0.000 2.256 315 D HA 0.096 4.736 4.640 -0.000 0.000 0.240 315 D C -1.091 175.318 176.300 0.181 0.000 1.062 315 D CA -0.450 53.596 54.000 0.077 0.000 0.832 315 D CB 1.020 41.842 40.800 0.037 0.000 1.135 315 D HN 0.339 nan 8.370 nan 0.000 0.484 316 D N 3.129 123.599 120.400 0.118 0.000 2.342 316 D HA 0.014 4.654 4.640 -0.000 0.000 0.260 316 D C 0.099 176.469 176.300 0.118 0.000 1.278 316 D CA 0.120 54.174 54.000 0.089 0.000 0.910 316 D CB 0.118 40.938 40.800 0.033 0.000 1.079 316 D HN 0.570 nan 8.370 nan 0.000 0.496 317 H N 0.098 119.172 119.070 0.007 0.000 3.513 317 H HA 0.623 5.179 4.556 -0.000 0.000 0.278 317 H C -0.382 174.949 175.328 0.005 0.000 1.683 317 H CA -0.670 55.383 56.048 0.009 0.000 1.552 317 H CB 0.396 30.163 29.762 0.009 0.000 1.474 317 H HN 0.305 nan 8.280 nan 0.000 0.870 330 L N 3.280 124.443 121.223 -0.100 0.000 2.319 330 L HA 0.818 5.157 4.340 -0.000 0.000 0.280 330 L C -0.406 176.454 176.870 -0.018 0.000 1.099 330 L CA 0.389 55.136 54.840 -0.156 0.000 0.828 330 L CB 0.930 42.718 42.059 -0.452 0.000 1.150 330 L HN 0.580 nan 8.230 nan 0.000 0.442 331 N N 3.683 122.379 118.700 -0.006 0.000 2.554 331 N HA 0.491 5.231 4.740 -0.000 0.000 0.271 331 N C -0.418 175.112 175.510 0.033 0.000 1.081 331 N CA 0.129 53.206 53.050 0.046 0.000 0.994 331 N CB 1.594 40.110 38.487 0.047 0.000 1.641 331 N HN 0.899 nan 8.380 nan 0.000 0.511 332 A N 0.561 123.413 122.820 0.053 0.000 2.748 332 A HA -0.109 4.211 4.320 -0.000 0.000 0.297 332 A C 0.210 177.867 177.584 0.122 0.000 1.508 332 A CA 1.286 53.376 52.037 0.088 0.000 0.799 332 A CB -2.582 16.452 19.000 0.057 0.000 1.011 332 A HN 1.463 nan 8.150 nan 0.000 0.500 333 V N -3.049 116.888 119.914 0.038 0.000 2.850 333 V HA 0.874 4.994 4.120 -0.000 0.000 0.315 333 V C 0.828 176.774 176.094 -0.247 0.000 1.064 333 V CA -0.495 61.795 62.300 -0.018 0.000 0.979 333 V CB 1.790 33.592 31.823 -0.035 0.000 1.039 333 V HN 1.341 nan 8.190 nan 0.000 0.452 334 V N 4.203 123.865 119.914 -0.420 0.000 2.555 334 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 334 V C 0.851 176.739 176.094 -0.343 0.000 1.044 334 V CA 0.254 62.037 62.300 -0.862 0.000 1.026 334 V CB 0.889 32.302 31.823 -0.683 0.000 0.981 334 V HN 0.907 nan 8.190 nan 0.000 0.480 335 L N 5.363 126.388 121.223 -0.329 0.000 2.529 335 L HA 0.184 4.524 4.340 -0.000 0.000 0.223 335 L C 1.098 177.941 176.870 -0.045 0.000 1.113 335 L CA 0.598 55.382 54.840 -0.094 0.000 0.861 335 L CB -0.059 41.929 42.059 -0.119 0.000 1.012 335 L HN 0.890 nan 8.230 nan 0.000 0.461 336 T N -3.433 111.040 114.554 -0.135 0.000 2.905 336 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 336 T C -0.638 173.999 174.700 -0.105 0.000 1.031 336 T CA -0.725 61.295 62.100 -0.132 0.000 1.002 336 T CB 2.703 71.509 68.868 -0.104 0.000 1.200 336 T HN 0.016 nan 8.240 nan 0.000 0.560 337 E N 0.333 120.476 120.200 -0.095 0.000 2.263 337 E HA 0.550 4.900 4.350 -0.000 0.000 0.268 337 E C -1.592 174.992 176.600 -0.027 0.000 0.884 337 E CA -0.870 55.494 56.400 -0.060 0.000 0.766 337 E CB 2.082 31.740 29.700 -0.070 0.000 1.196 337 E HN 0.556 nan 8.360 nan 0.000 0.416 338 V N 3.358 123.274 119.914 0.003 0.000 2.539 338 V HA 0.129 4.249 4.120 -0.000 0.000 0.292 338 V C 0.214 176.350 176.094 0.069 0.000 1.045 338 V CA -0.643 61.685 62.300 0.047 0.000 0.945 338 V CB 1.500 33.357 31.823 0.057 0.000 0.993 338 V HN 0.853 nan 8.190 nan 0.000 0.464 339 D N 2.695 123.165 120.400 0.116 0.000 2.571 339 D HA -0.049 4.591 4.640 -0.000 0.000 0.231 339 D C 1.461 177.794 176.300 0.055 0.000 1.133 339 D CA 0.414 54.464 54.000 0.084 0.000 0.862 339 D CB 0.779 41.646 40.800 0.112 0.000 1.179 339 D HN 0.720 nan 8.370 nan 0.000 0.474 340 K N 3.441 123.843 120.400 0.003 0.000 2.211 340 K HA -0.257 4.062 4.320 -0.000 0.000 0.204 340 K C 1.551 178.121 176.600 -0.050 0.000 1.047 340 K CA 1.381 57.661 56.287 -0.012 0.000 0.935 340 K CB -0.221 32.266 32.500 -0.021 0.000 0.728 340 K HN 0.496 nan 8.250 nan 0.000 0.452 341 K N 0.322 120.646 120.400 -0.127 0.000 2.442 341 K HA -0.136 4.184 4.320 -0.000 0.000 0.198 341 K C 0.623 177.035 176.600 -0.312 0.000 1.044 341 K CA 1.208 57.353 56.287 -0.237 0.000 0.948 341 K CB -0.141 32.161 32.500 -0.330 0.000 0.762 341 K HN 0.355 nan 8.250 nan 0.000 0.472 342 H N -0.375 118.691 119.070 -0.007 0.000 2.592 342 H HA 0.314 4.870 4.556 -0.000 0.000 0.279 342 H C 1.581 176.903 175.328 -0.009 0.000 1.089 342 H CA 0.310 56.353 56.048 -0.008 0.000 1.150 342 H CB 0.797 30.559 29.762 0.001 0.000 1.575 342 H HN 0.349 nan 8.280 nan 0.000 0.547 343 A N 1.320 124.179 122.820 0.065 0.000 1.892 343 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 343 A C 2.154 179.756 177.584 0.029 0.000 1.188 343 A CA 1.861 53.922 52.037 0.039 0.000 0.631 343 A CB -0.408 18.599 19.000 0.011 0.000 0.822 343 A HN 0.350 nan 8.150 nan 0.000 0.447 344 A N -1.235 121.596 122.820 0.019 0.000 2.532 344 A HA 0.565 4.885 4.320 -0.000 0.000 0.273 344 A C 0.378 177.967 177.584 0.009 0.000 1.342 344 A CA -0.323 51.718 52.037 0.006 0.000 0.929 344 A CB -0.450 18.546 19.000 -0.006 0.000 1.051 344 A HN 0.485 nan 8.150 nan 0.000 0.521 345 L N 1.188 122.430 121.223 0.032 0.000 2.276 345 L HA 0.416 4.756 4.340 -0.000 0.000 0.286 345 L C -2.503 174.372 176.870 0.008 0.000 1.061 345 L CA -2.275 52.580 54.840 0.025 0.000 0.807 345 L CB 1.717 43.815 42.059 0.066 0.000 1.177 345 L HN 0.082 nan 8.230 nan 0.000 0.429 346 P HA 0.119 nan 4.420 nan 0.000 0.271 346 P C -1.081 176.225 177.300 0.010 0.000 1.218 346 P CA -0.145 62.950 63.100 -0.009 0.000 0.780 346 P CB 0.865 32.551 31.700 -0.023 0.000 0.901 347 S N 0.735 116.441 115.700 0.010 0.000 2.586 347 S HA 0.491 4.961 4.470 -0.000 0.000 0.274 347 S C -0.115 174.507 174.600 0.037 0.000 1.281 347 S CA -0.366 57.848 58.200 0.023 0.000 1.035 347 S CB 0.490 63.694 63.200 0.006 0.000 0.962 347 S HN 0.365 nan 8.310 nan 0.000 0.512 348 T N 2.110 116.696 114.554 0.053 0.000 2.824 348 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 348 T C 0.237 174.936 174.700 -0.001 0.000 0.993 348 T CA -0.796 61.334 62.100 0.050 0.000 0.967 348 T CB 1.328 70.265 68.868 0.115 0.000 0.960 348 T HN 0.671 nan 8.240 nan 0.000 0.441 349 S N 3.006 118.706 115.700 0.000 0.000 2.579 349 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 349 S C 1.513 176.092 174.600 -0.036 0.000 1.345 349 S CA -0.789 57.403 58.200 -0.015 0.000 1.031 349 S CB 0.222 63.421 63.200 -0.003 0.000 0.892 349 S HN 0.629 nan 8.310 nan 0.000 0.529 350 L N 0.622 121.804 121.223 -0.067 0.000 2.127 350 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 350 L C 2.999 179.842 176.870 -0.045 0.000 1.089 350 L CA 1.564 56.354 54.840 -0.083 0.000 0.757 350 L CB -0.695 41.145 42.059 -0.366 0.000 0.899 350 L HN 0.791 nan 8.230 nan 0.000 0.434 351 Q N 0.497 120.272 119.800 -0.042 0.000 2.061 351 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 351 Q C 1.773 177.903 176.000 0.216 0.000 0.984 351 Q CA 2.013 57.892 55.803 0.126 0.000 0.846 351 Q CB -0.118 28.694 28.738 0.124 0.000 0.902 351 Q HN 0.375 nan 8.270 nan 0.000 0.421 352 D N -0.803 119.713 120.400 0.193 0.000 2.183 352 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 352 D C 1.671 177.999 176.300 0.047 0.000 0.969 352 D CA 0.484 54.632 54.000 0.246 0.000 0.842 352 D CB -0.000 40.884 40.800 0.141 0.000 0.957 352 D HN 0.209 nan 8.370 nan 0.000 0.484 353 L N -0.574 120.585 121.223 -0.108 0.000 2.056 353 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 353 L C 1.550 178.176 176.870 -0.407 0.000 1.078 353 L CA 1.475 56.059 54.840 -0.427 0.000 0.749 353 L CB -0.343 41.301 42.059 -0.692 0.000 0.901 353 L HN -0.050 nan 8.230 nan 0.000 0.433 354 F N -2.858 116.972 119.950 -0.201 0.000 2.721 354 F HA 0.150 4.677 4.527 -0.000 0.000 0.301 354 F C 1.855 177.372 175.800 -0.472 0.000 1.096 354 F CA 0.127 57.975 58.000 -0.253 0.000 1.308 354 F CB 0.030 38.901 39.000 -0.215 0.000 1.086 354 F HN 0.145 nan 8.300 nan 0.000 0.587 355 H N -2.506 116.549 119.070 -0.026 0.000 3.440 355 H HA 0.274 4.830 4.556 -0.000 0.000 0.259 355 H C 0.651 175.673 175.328 -0.511 0.000 1.120 355 H CA 0.453 56.331 56.048 -0.284 0.000 1.191 355 H CB 0.467 29.976 29.762 -0.422 0.000 1.537 355 H HN 0.285 nan 8.280 nan 0.000 0.547 356 H N -0.880 118.267 119.070 0.128 0.000 3.230 356 H HA 0.383 4.939 4.556 -0.000 0.000 0.259 356 H C 1.830 177.183 175.328 0.042 0.000 1.195 356 H CA 0.495 56.592 56.048 0.082 0.000 1.112 356 H CB 0.583 30.392 29.762 0.079 0.000 1.638 356 H HN 0.192 nan 8.280 nan 0.000 0.624 357 A N 1.938 124.795 122.820 0.061 0.000 1.859 357 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 357 A C 1.592 179.207 177.584 0.053 0.000 1.209 357 A CA 2.144 54.191 52.037 0.016 0.000 0.639 357 A CB -0.482 18.471 19.000 -0.079 0.000 0.835 357 A HN 0.436 nan 8.150 nan 0.000 0.450 358 D N -1.287 119.129 120.400 0.027 0.000 3.072 358 D HA 0.222 4.862 4.640 -0.000 0.000 0.250 358 D C 0.248 176.582 176.300 0.057 0.000 1.304 358 D CA 0.695 54.713 54.000 0.031 0.000 0.861 358 D CB 0.261 41.059 40.800 -0.003 0.000 1.062 358 D HN 0.201 nan 8.370 nan 0.000 0.481 359 S N -0.205 115.549 115.700 0.091 0.000 3.067 359 S HA 0.112 4.582 4.470 -0.000 0.000 0.253 359 S C -0.862 173.800 174.600 0.103 0.000 0.942 359 S CA -0.494 57.771 58.200 0.109 0.000 1.197 359 S CB 0.329 63.629 63.200 0.166 0.000 1.143 359 S HN 0.181 nan 8.310 nan 0.000 0.638 360 D N 1.298 121.753 120.400 0.091 0.000 2.732 360 D HA 0.281 4.921 4.640 -0.000 0.000 0.229 360 D C -0.549 175.786 176.300 0.059 0.000 1.152 360 D CA -0.424 53.620 54.000 0.073 0.000 0.854 360 D CB 2.009 42.859 40.800 0.083 0.000 1.590 360 D HN -0.015 nan 8.370 nan 0.000 0.468 361 K N 1.648 122.074 120.400 0.043 0.000 3.165 361 K HA 0.071 4.391 4.320 -0.000 0.000 0.270 361 K C 0.181 176.790 176.600 0.015 0.000 1.111 361 K CA 0.680 56.987 56.287 0.032 0.000 1.216 361 K CB -0.038 32.482 32.500 0.034 0.000 1.229 361 K HN 0.267 nan 8.250 nan 0.000 0.435 362 E N -1.269 118.948 120.200 0.028 0.000 2.768 362 E HA 0.032 4.382 4.350 -0.000 0.000 0.267 362 E C 1.279 177.909 176.600 0.049 0.000 1.138 362 E CA 0.240 56.647 56.400 0.012 0.000 1.914 362 E CB -0.416 29.284 29.700 -0.000 0.000 2.770 362 E HN 0.186 nan 8.360 nan 0.000 1.037 363 L N 2.498 123.794 121.223 0.122 0.000 2.056 363 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 363 L C 2.718 179.736 176.870 0.247 0.000 1.078 363 L CA 1.872 56.870 54.840 0.264 0.000 0.749 363 L CB -0.586 41.644 42.059 0.286 0.000 0.901 363 L HN 0.230 nan 8.230 nan 0.000 0.433 364 Q N 0.173 120.056 119.800 0.138 0.000 2.291 364 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 364 Q C 2.110 178.153 176.000 0.072 0.000 0.970 364 Q CA 1.244 57.105 55.803 0.098 0.000 0.876 364 Q CB -0.209 28.566 28.738 0.061 0.000 0.935 364 Q HN 0.437 nan 8.270 nan 0.000 0.455 365 A N 1.906 124.759 122.820 0.054 0.000 1.874 365 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 365 A C 1.380 178.962 177.584 -0.004 0.000 1.189 365 A CA 0.867 52.914 52.037 0.017 0.000 0.615 365 A CB -0.320 18.678 19.000 -0.003 0.000 0.830 365 A HN 0.626 nan 8.150 nan 0.000 0.443 366 Q N -0.289 119.488 119.800 -0.037 0.000 2.256 366 Q HA 0.372 4.712 4.340 -0.000 0.000 0.232 366 Q C -0.488 175.471 176.000 -0.068 0.000 0.965 366 Q CA 0.032 55.750 55.803 -0.142 0.000 0.908 366 Q CB 0.784 29.309 28.738 -0.355 0.000 1.209 366 Q HN 0.408 nan 8.270 nan 0.000 0.489 367 D N -0.432 119.909 120.400 -0.099 0.000 2.489 367 D HA 0.085 4.724 4.640 -0.000 0.000 0.231 367 D C -0.302 176.079 176.300 0.135 0.000 1.114 367 D CA 0.064 54.127 54.000 0.105 0.000 0.842 367 D CB 0.348 41.182 40.800 0.058 0.000 1.133 367 D HN 0.403 nan 8.370 nan 0.000 0.506 368 T N 0.993 115.447 114.554 -0.167 0.000 2.770 368 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 368 T C -0.906 173.603 174.700 -0.319 0.000 0.988 368 T CA -0.371 61.685 62.100 -0.074 0.000 0.957 368 T CB 0.785 69.623 68.868 -0.050 0.000 0.930 368 T HN -0.121 nan 8.240 nan 0.000 0.443 369 F N 1.199 121.141 119.950 -0.013 0.000 2.679 369 F HA 0.765 5.292 4.527 -0.000 0.000 0.341 369 F C 0.390 176.140 175.800 -0.084 0.000 1.095 369 F CA -1.529 56.444 58.000 -0.045 0.000 1.004 369 F CB 1.563 40.526 39.000 -0.063 0.000 1.388 369 F HN 0.276 nan 8.300 nan 0.000 0.505 370 R N -0.106 120.482 120.500 0.147 0.000 2.673 370 R HA 0.710 5.050 4.340 -0.000 0.000 0.281 370 R C -1.468 174.862 176.300 0.050 0.000 0.991 370 R CA -0.269 55.859 56.100 0.047 0.000 0.896 370 R CB 2.200 32.504 30.300 0.007 0.000 1.201 370 R HN 0.838 nan 8.270 nan 0.000 0.457 371 T N 1.622 116.191 114.554 0.025 0.000 2.769 371 T HA 0.403 4.753 4.350 -0.000 0.000 0.306 371 T C -1.901 172.772 174.700 -0.045 0.000 1.400 371 T CA -0.588 61.525 62.100 0.023 0.000 1.007 371 T CB 1.754 70.660 68.868 0.063 0.000 1.392 371 T HN 0.529 nan 8.240 nan 0.000 0.500 372 Q N 1.197 120.971 119.800 -0.045 0.000 2.375 372 Q HA 0.845 5.185 4.340 -0.000 0.000 0.271 372 Q C -1.192 174.772 176.000 -0.060 0.000 1.074 372 Q CA -0.570 55.153 55.803 -0.134 0.000 0.808 372 Q CB 1.966 30.671 28.738 -0.054 0.000 1.327 372 Q HN 0.640 nan 8.270 nan 0.000 0.441 373 F N -1.495 118.511 119.950 0.093 0.000 2.807 373 F HA 0.684 5.211 4.527 -0.000 0.000 0.316 373 F C -1.818 174.056 175.800 0.124 0.000 1.162 373 F CA -1.775 56.226 58.000 0.002 0.000 0.910 373 F CB 0.651 39.594 39.000 -0.094 0.000 1.314 373 F HN 0.475 nan 8.300 nan 0.000 0.454 374 Y N -0.301 120.226 120.300 0.377 0.000 2.429 374 Y HA 0.818 5.367 4.550 -0.000 0.000 0.342 374 Y C -1.188 174.850 175.900 0.230 0.000 1.004 374 Y CA -2.065 56.194 58.100 0.265 0.000 1.075 374 Y CB 1.176 39.724 38.460 0.147 0.000 1.214 374 Y HN 0.555 nan 8.280 nan 0.000 0.455 375 V N 3.300 123.403 119.914 0.314 0.000 2.488 375 V HA 0.121 4.241 4.120 -0.000 0.000 0.277 375 V C 0.964 177.168 176.094 0.183 0.000 1.046 375 V CA 0.469 62.846 62.300 0.128 0.000 0.986 375 V CB 0.921 32.726 31.823 -0.031 0.000 0.989 375 V HN 1.099 nan 8.190 nan 0.000 0.475 376 T N 1.132 115.759 114.554 0.121 0.000 3.037 376 T HA 0.243 4.593 4.350 -0.000 0.000 0.251 376 T C 0.397 175.162 174.700 0.108 0.000 1.079 376 T CA 0.098 62.282 62.100 0.141 0.000 1.067 376 T CB 0.242 69.172 68.868 0.104 0.000 0.948 376 T HN 0.560 nan 8.240 nan 0.000 0.496 377 K N 0.036 120.503 120.400 0.111 0.000 2.622 377 K HA 0.520 4.840 4.320 -0.000 0.000 0.273 377 K C -2.243 174.473 176.600 0.194 0.000 0.957 377 K CA -0.837 55.530 56.287 0.134 0.000 0.861 377 K CB 1.642 34.200 32.500 0.096 0.000 1.405 377 K HN 0.192 nan 8.250 nan 0.000 0.406 378 I N 2.559 123.279 120.570 0.251 0.000 2.465 378 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 378 I C -0.700 175.571 176.117 0.257 0.000 1.014 378 I CA -0.687 60.808 61.300 0.325 0.000 1.093 378 I CB 2.110 40.407 38.000 0.494 0.000 1.267 378 I HN 0.533 nan 8.210 nan 0.000 0.431 379 E N 6.349 126.634 120.200 0.142 0.000 2.288 379 E HA 0.440 4.790 4.350 -0.000 0.000 0.268 379 E C -2.584 174.057 176.600 0.069 0.000 0.885 379 E CA -2.058 54.423 56.400 0.136 0.000 0.767 379 E CB 2.212 31.959 29.700 0.079 0.000 1.220 379 E HN 0.245 nan 8.360 nan 0.000 0.427 380 P HA -0.032 nan 4.420 nan 0.000 0.269 380 P C 0.109 177.601 177.300 0.320 0.000 1.217 380 P CA 0.241 63.481 63.100 0.234 0.000 0.783 380 P CB 0.626 32.470 31.700 0.240 0.000 0.898 381 S N -0.507 115.312 115.700 0.198 0.000 2.368 381 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 381 S C 0.786 175.459 174.600 0.122 0.000 1.029 381 S CA 1.109 59.408 58.200 0.165 0.000 0.988 381 S CB -0.607 62.652 63.200 0.100 0.000 0.838 381 S HN 0.603 nan 8.310 nan 0.000 0.462 382 D N 1.680 122.132 120.400 0.087 0.000 2.338 382 D HA 0.142 4.782 4.640 -0.000 0.000 0.255 382 D C 0.945 177.184 176.300 -0.102 0.000 1.237 382 D CA -0.057 53.940 54.000 -0.005 0.000 0.883 382 D CB 1.040 41.850 40.800 0.017 0.000 1.087 382 D HN -0.094 nan 8.370 nan 0.000 0.485 383 V N 5.122 124.818 119.914 -0.364 0.000 2.490 383 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 383 V C 2.315 178.041 176.094 -0.614 0.000 1.061 383 V CA 1.529 63.249 62.300 -0.967 0.000 1.064 383 V CB -0.372 30.814 31.823 -1.063 0.000 0.670 383 V HN 0.600 nan 8.190 nan 0.000 0.461 384 K N -0.239 119.929 120.400 -0.386 0.000 2.211 384 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 384 K C 1.722 178.122 176.600 -0.334 0.000 1.047 384 K CA 0.951 56.972 56.287 -0.443 0.000 0.935 384 K CB -0.072 32.108 32.500 -0.533 0.000 0.728 384 K HN 0.386 nan 8.250 nan 0.000 0.452 385 E N -0.719 119.430 120.200 -0.086 0.000 2.476 385 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 385 E C 1.020 177.726 176.600 0.177 0.000 1.064 385 E CA 0.199 56.642 56.400 0.072 0.000 0.866 385 E CB 0.060 29.830 29.700 0.117 0.000 0.952 385 E HN 0.347 nan 8.360 nan 0.000 0.492 386 W N 0.727 121.974 121.300 -0.088 0.000 2.388 386 W HA -0.057 4.603 4.660 -0.000 0.000 0.294 386 W C 0.736 177.166 176.519 -0.148 0.000 1.212 386 W CA 0.420 57.739 57.345 -0.043 0.000 1.271 386 W CB -0.188 29.284 29.460 0.021 0.000 1.126 386 W HN -0.277 nan 8.180 nan 0.000 0.535 387 V N 1.722 121.607 119.914 -0.048 0.000 2.370 387 V HA 0.272 4.392 4.120 -0.000 0.000 0.283 387 V C 0.165 176.179 176.094 -0.133 0.000 1.023 387 V CA -0.981 61.144 62.300 -0.293 0.000 0.857 387 V CB 1.245 32.785 31.823 -0.471 0.000 0.985 387 V HN -0.216 nan 8.190 nan 0.000 0.443 388 K N 2.290 122.620 120.400 -0.117 0.000 2.346 388 K HA 0.726 5.046 4.320 -0.000 0.000 0.238 388 K C 0.169 176.761 176.600 -0.013 0.000 1.039 388 K CA -0.749 55.515 56.287 -0.038 0.000 0.861 388 K CB 2.171 34.651 32.500 -0.033 0.000 1.278 388 K HN 0.786 nan 8.250 nan 0.000 0.460 389 G N 0.355 109.170 108.800 0.025 0.000 2.395 389 G HA2 0.321 4.281 3.960 -0.000 0.000 0.283 389 G HA3 0.321 4.281 3.960 -0.000 0.000 0.283 389 G C -1.690 173.283 174.900 0.122 0.000 1.178 389 G CA 0.087 45.218 45.100 0.051 0.000 0.837 389 G HN 0.432 nan 8.290 nan 0.000 0.518 390 Y N 1.195 121.478 120.300 -0.029 0.000 2.391 390 Y HA 0.403 4.953 4.550 -0.000 0.000 0.341 390 Y C -0.904 174.990 175.900 -0.011 0.000 0.965 390 Y CA -1.463 56.623 58.100 -0.023 0.000 1.067 390 Y CB 2.345 40.792 38.460 -0.022 0.000 1.199 390 Y HN 0.476 nan 8.280 nan 0.000 0.450 391 D N 5.667 125.737 120.400 -0.551 0.000 2.373 391 D HA 0.203 4.843 4.640 -0.000 0.000 0.227 391 D C 0.629 176.526 176.300 -0.673 0.000 1.091 391 D CA -0.218 53.522 54.000 -0.433 0.000 0.840 391 D CB 1.085 41.722 40.800 -0.271 0.000 1.060 391 D HN 0.686 nan 8.370 nan 0.000 0.502 392 R N 3.243 123.520 120.500 -0.371 0.000 2.105 392 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 392 R C 1.661 177.865 176.300 -0.158 0.000 1.135 392 R CA 1.030 57.003 56.100 -0.212 0.000 0.967 392 R CB -0.083 30.203 30.300 -0.023 0.000 0.861 392 R HN 0.529 nan 8.270 nan 0.000 0.442 393 K N -0.093 120.224 120.400 -0.138 0.000 2.025 393 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 393 K C 1.903 178.446 176.600 -0.095 0.000 1.049 393 K CA 1.861 58.096 56.287 -0.087 0.000 0.933 393 K CB -0.096 32.365 32.500 -0.066 0.000 0.714 393 K HN 0.317 nan 8.250 nan 0.000 0.438 394 T N -1.823 112.646 114.554 -0.141 0.000 3.086 394 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 394 T C 0.293 174.915 174.700 -0.130 0.000 1.074 394 T CA -0.320 61.714 62.100 -0.110 0.000 0.988 394 T CB 0.030 68.841 68.868 -0.094 0.000 0.988 394 T HN 0.099 nan 8.240 nan 0.000 0.530 395 K N -0.042 120.201 120.400 -0.263 0.000 3.088 395 K HA -0.181 4.139 4.320 -0.000 0.000 0.273 395 K C -0.195 176.349 176.600 -0.094 0.000 1.111 395 K CA 0.618 56.768 56.287 -0.229 0.000 0.803 395 K CB -1.081 31.469 32.500 0.084 0.000 1.226 395 K HN 0.406 nan 8.250 nan 0.000 0.485 396 K N 1.269 121.533 120.400 -0.226 0.000 2.185 396 K HA 0.312 4.631 4.320 -0.000 0.000 0.269 396 K C -0.544 176.053 176.600 -0.005 0.000 0.987 396 K CA -0.416 55.838 56.287 -0.054 0.000 0.865 396 K CB 1.369 33.833 32.500 -0.060 0.000 1.090 396 K HN 0.074 nan 8.250 nan 0.000 0.450 397 S N 1.399 117.162 115.700 0.105 0.000 2.687 397 S HA 0.723 5.193 4.470 -0.000 0.000 0.283 397 S C -0.970 173.653 174.600 0.039 0.000 1.170 397 S CA -0.828 57.442 58.200 0.117 0.000 1.008 397 S CB 1.222 64.469 63.200 0.077 0.000 1.026 397 S HN 0.745 nan 8.310 nan 0.000 0.541 398 S N -0.265 115.452 115.700 0.030 0.000 2.547 398 S HA 0.574 5.044 4.470 -0.000 0.000 0.270 398 S C -0.475 174.134 174.600 0.015 0.000 1.150 398 S CA -0.836 57.371 58.200 0.012 0.000 0.850 398 S CB 1.230 64.429 63.200 -0.001 0.000 1.118 398 S HN 0.623 nan 8.310 nan 0.000 0.461 399 S N 0.286 115.994 115.700 0.013 0.000 2.569 399 S HA 0.272 4.742 4.470 -0.000 0.000 0.274 399 S C 0.546 175.147 174.600 0.002 0.000 1.353 399 S CA -0.497 57.721 58.200 0.029 0.000 1.023 399 S CB -0.314 62.887 63.200 0.002 0.000 0.876 399 S HN 0.667 nan 8.310 nan 0.000 0.540 400 L N 3.307 124.552 121.223 0.038 0.000 2.769 400 L HA 0.286 4.626 4.340 -0.000 0.000 0.240 400 L C 1.919 178.677 176.870 -0.185 0.000 1.163 400 L CA 0.033 54.881 54.840 0.014 0.000 0.962 400 L CB -0.169 41.972 42.059 0.136 0.000 1.258 400 L HN 0.707 nan 8.230 nan 0.000 0.513 401 K N 0.949 121.050 120.400 -0.497 0.000 2.555 401 K HA -0.018 4.302 4.320 -0.000 0.000 0.193 401 K C 1.588 178.017 176.600 -0.285 0.000 1.032 401 K CA 0.638 56.502 56.287 -0.706 0.000 1.004 401 K CB 0.152 32.245 32.500 -0.678 0.000 0.804 401 K HN 0.335 nan 8.250 nan 0.000 0.496 402 G N -0.645 108.052 108.800 -0.172 0.000 3.088 402 G HA2 0.153 4.113 3.960 -0.000 0.000 0.217 402 G HA3 0.153 4.113 3.960 -0.000 0.000 0.217 402 G C 0.568 175.426 174.900 -0.069 0.000 1.159 402 G CA 0.281 45.322 45.100 -0.098 0.000 0.760 402 G HN 0.298 nan 8.290 nan 0.000 0.550 403 A N -0.201 122.578 122.820 -0.068 0.000 2.887 403 A HA -0.150 4.170 4.320 -0.000 0.000 0.257 403 A C 1.290 178.863 177.584 -0.019 0.000 1.372 403 A CA 1.018 53.035 52.037 -0.033 0.000 0.879 403 A CB -2.413 16.570 19.000 -0.029 0.000 1.082 403 A HN 1.820 nan 8.150 nan 0.000 0.703 404 S N -0.794 114.894 115.700 -0.020 0.000 2.573 404 S HA 0.468 4.938 4.470 -0.000 0.000 0.277 404 S C 0.943 175.541 174.600 -0.004 0.000 1.346 404 S CA 0.446 58.639 58.200 -0.013 0.000 1.034 404 S CB 1.519 64.711 63.200 -0.013 0.000 0.879 404 S HN 1.930 nan 8.310 nan 0.000 0.528 405 G N 0.987 109.785 108.800 -0.002 0.000 4.331 405 G HA2 0.210 4.170 3.960 -0.000 0.000 0.299 405 G HA3 0.210 4.170 3.960 -0.000 0.000 0.299 405 G C 0.709 175.613 174.900 0.005 0.000 1.158 405 G CA -0.645 44.457 45.100 0.003 0.000 0.916 405 G HN 0.563 nan 8.290 nan 0.000 0.553 406 K N 0.614 121.017 120.400 0.006 0.000 2.519 406 K HA 0.011 4.331 4.320 -0.000 0.000 0.196 406 K C 2.159 178.769 176.600 0.018 0.000 1.041 406 K CA 0.793 57.085 56.287 0.009 0.000 0.954 406 K CB -0.050 32.454 32.500 0.006 0.000 0.774 406 K HN 0.564 nan 8.250 nan 0.000 0.480 407 G N 2.330 111.142 108.800 0.018 0.000 2.855 407 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.231 407 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.231 407 G C -0.081 174.839 174.900 0.033 0.000 1.242 407 G CA 0.628 45.742 45.100 0.023 0.000 0.789 407 G HN 0.532 nan 8.290 nan 0.000 0.517 408 D N 2.510 122.938 120.400 0.046 0.000 2.357 408 D HA 0.394 5.034 4.640 -0.000 0.000 0.265 408 D C 0.133 176.474 176.300 0.069 0.000 1.334 408 D CA -0.074 53.968 54.000 0.070 0.000 0.984 408 D CB -0.132 40.730 40.800 0.104 0.000 1.077 408 D HN 0.350 nan 8.370 nan 0.000 0.514 409 N N 1.613 120.335 118.700 0.036 0.000 2.384 409 N HA 0.641 5.381 4.740 -0.000 0.000 0.301 409 N C 0.056 175.550 175.510 -0.027 0.000 1.133 409 N CA -0.677 52.369 53.050 -0.006 0.000 0.853 409 N CB 1.934 40.391 38.487 -0.050 0.000 1.241 409 N HN 0.583 nan 8.380 nan 0.000 0.502 410 I N -3.150 117.369 120.570 -0.086 0.000 3.354 410 I HA 0.629 4.799 4.170 -0.000 0.000 0.316 410 I C -1.311 174.707 176.117 -0.166 0.000 1.182 410 I CA -0.930 60.322 61.300 -0.079 0.000 0.942 410 I CB 1.715 39.628 38.000 -0.145 0.000 1.299 410 I HN 0.110 nan 8.210 nan 0.000 0.473 411 F N 0.721 120.632 119.950 -0.063 0.000 2.480 411 F HA 0.544 5.071 4.527 -0.000 0.000 0.329 411 F C 0.038 175.693 175.800 -0.242 0.000 1.091 411 F CA -0.216 57.750 58.000 -0.055 0.000 0.972 411 F CB 1.914 40.952 39.000 0.064 0.000 1.150 411 F HN 0.389 nan 8.300 nan 0.000 0.467 412 Q N 3.025 122.730 119.800 -0.159 0.000 3.484 412 Q HA 0.322 4.662 4.340 -0.000 0.000 0.255 412 Q C -1.438 174.378 176.000 -0.307 0.000 0.909 412 Q CA -0.237 55.159 55.803 -0.678 0.000 0.774 412 Q CB 2.050 30.196 28.738 -0.986 0.000 1.431 412 Q HN 0.357 nan 8.270 nan 0.000 0.423 413 V N 1.070 120.886 119.914 -0.163 0.000 2.612 413 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 413 V C -0.067 175.799 176.094 -0.379 0.000 1.046 413 V CA -0.542 61.530 62.300 -0.380 0.000 0.946 413 V CB 2.092 33.476 31.823 -0.731 0.000 1.003 413 V HN 0.482 nan 8.190 nan 0.000 0.459 414 Q N 2.455 122.024 119.800 -0.384 0.000 2.333 414 Q HA 0.557 4.897 4.340 -0.000 0.000 0.267 414 Q C -1.808 174.031 176.000 -0.268 0.000 1.012 414 Q CA -0.520 55.087 55.803 -0.326 0.000 0.824 414 Q CB 2.389 31.046 28.738 -0.134 0.000 1.290 414 Q HN 0.590 nan 8.270 nan 0.000 0.449 415 F N 2.264 122.122 119.950 -0.154 0.000 2.426 415 F HA 0.360 4.887 4.527 -0.000 0.000 0.348 415 F C -0.444 175.243 175.800 -0.188 0.000 1.124 415 F CA -1.114 56.794 58.000 -0.154 0.000 1.008 415 F CB 0.799 39.685 39.000 -0.190 0.000 1.139 415 F HN 0.328 nan 8.300 nan 0.000 0.452 416 L N 5.019 126.282 121.223 0.066 0.000 2.260 416 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 416 L C 0.074 176.883 176.870 -0.101 0.000 1.057 416 L CA -0.282 54.532 54.840 -0.042 0.000 0.811 416 L CB 0.845 42.895 42.059 -0.015 0.000 1.184 416 L HN 0.473 nan 8.230 nan 0.000 0.429 417 V N 0.820 120.600 119.914 -0.225 0.000 3.113 417 V HA 0.838 4.958 4.120 -0.000 0.000 0.316 417 V C -0.438 175.462 176.094 -0.323 0.000 1.125 417 V CA -0.832 61.258 62.300 -0.350 0.000 1.026 417 V CB 2.416 33.760 31.823 -0.798 0.000 1.080 417 V HN 0.595 nan 8.190 nan 0.000 0.444 418 K N 0.746 120.855 120.400 -0.486 0.000 2.555 418 K HA 0.606 4.926 4.320 -0.000 0.000 0.279 418 K C -1.824 174.449 176.600 -0.545 0.000 0.986 418 K CA -0.220 55.746 56.287 -0.535 0.000 0.880 418 K CB 2.406 34.538 32.500 -0.613 0.000 1.474 418 K HN 1.174 nan 8.250 nan 0.000 0.433 419 D N -1.856 118.356 120.400 -0.313 0.000 2.759 419 D HA 0.354 4.994 4.640 -0.000 0.000 0.321 419 D C 0.447 176.724 176.300 -0.038 0.000 1.267 419 D CA -0.454 53.478 54.000 -0.114 0.000 0.933 419 D CB 0.351 41.112 40.800 -0.066 0.000 1.431 419 D HN 0.314 nan 8.370 nan 0.000 0.504 420 A N 0.104 122.927 122.820 0.005 0.000 1.940 420 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 420 A C 1.959 179.536 177.584 -0.012 0.000 1.176 420 A CA 2.805 54.849 52.037 0.012 0.000 0.631 420 A CB -1.113 17.887 19.000 -0.001 0.000 0.814 420 A HN 0.750 nan 8.150 nan 0.000 0.446 421 S N -1.007 114.671 115.700 -0.038 0.000 2.515 421 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 421 S C 1.414 175.980 174.600 -0.056 0.000 0.987 421 S CA 1.689 59.868 58.200 -0.036 0.000 0.936 421 S CB -0.576 62.604 63.200 -0.032 0.000 0.766 421 S HN 0.785 nan 8.310 nan 0.000 0.528 422 T N -1.365 113.130 114.554 -0.099 0.000 2.969 422 T HA 0.155 4.505 4.350 -0.000 0.000 0.258 422 T C 1.722 176.416 174.700 -0.010 0.000 0.962 422 T CA 0.224 62.262 62.100 -0.103 0.000 0.903 422 T CB -0.388 68.243 68.868 -0.396 0.000 1.177 422 T HN 0.557 nan 8.240 nan 0.000 0.511 423 Q N 0.941 120.735 119.800 -0.009 0.000 2.234 423 Q HA -0.015 4.325 4.340 -0.000 0.000 0.206 423 Q C 1.619 177.658 176.000 0.065 0.000 0.980 423 Q CA 1.102 56.936 55.803 0.053 0.000 0.869 423 Q CB -0.661 28.160 28.738 0.138 0.000 0.912 423 Q HN 0.339 nan 8.270 nan 0.000 0.436 424 L N 1.531 122.783 121.223 0.048 0.000 2.554 424 L HA 0.092 4.432 4.340 -0.000 0.000 0.226 424 L C 0.221 177.115 176.870 0.040 0.000 1.137 424 L CA 0.529 55.394 54.840 0.041 0.000 0.863 424 L CB -0.587 41.490 42.059 0.030 0.000 0.985 424 L HN 0.449 nan 8.230 nan 0.000 0.451 425 N N -1.319 117.414 118.700 0.054 0.000 2.476 425 N HA 0.104 4.844 4.740 -0.000 0.000 0.276 425 N C 0.223 175.768 175.510 0.057 0.000 1.204 425 N CA -0.506 52.578 53.050 0.056 0.000 0.974 425 N CB 0.164 38.698 38.487 0.078 0.000 1.204 425 N HN 0.020 nan 8.380 nan 0.000 0.543 426 N N -0.065 118.653 118.700 0.030 0.000 2.453 426 N HA 0.113 4.853 4.740 -0.000 0.000 0.270 426 N C -1.116 174.372 175.510 -0.036 0.000 1.195 426 N CA -0.453 52.600 53.050 0.006 0.000 0.902 426 N CB -0.704 37.782 38.487 -0.001 0.000 1.186 426 N HN 0.403 nan 8.380 nan 0.000 0.510 427 N N -0.116 118.553 118.700 -0.051 0.000 2.482 427 N HA 0.323 5.063 4.740 -0.000 0.000 0.279 427 N C -0.532 174.758 175.510 -0.367 0.000 1.182 427 N CA 0.042 52.948 53.050 -0.240 0.000 0.969 427 N CB 1.260 39.523 38.487 -0.372 0.000 1.201 427 N HN 0.026 nan 8.380 nan 0.000 0.523 428 T N 1.073 115.310 114.554 -0.527 0.000 2.823 428 T HA 0.486 4.836 4.350 -0.000 0.000 0.279 428 T C -0.980 173.238 174.700 -0.803 0.000 0.998 428 T CA -0.281 61.554 62.100 -0.441 0.000 0.994 428 T CB 0.350 69.072 68.868 -0.244 0.000 0.960 428 T HN 0.213 nan 8.240 nan 0.000 0.448 429 Y N 1.611 121.683 120.300 -0.380 0.000 2.350 429 Y HA 0.556 5.106 4.550 -0.000 0.000 0.338 429 Y C 0.534 176.163 175.900 -0.451 0.000 0.961 429 Y CA -1.105 56.590 58.100 -0.674 0.000 1.100 429 Y CB 1.426 39.308 38.460 -0.964 0.000 1.179 429 Y HN 0.336 nan 8.280 nan 0.000 0.454 430 R N 2.028 122.417 120.500 -0.184 0.000 2.393 430 R HA 0.763 5.103 4.340 -0.000 0.000 0.310 430 R C -1.389 174.975 176.300 0.106 0.000 0.968 430 R CA -0.905 55.173 56.100 -0.037 0.000 0.867 430 R CB 1.973 32.269 30.300 -0.007 0.000 1.124 430 R HN 0.402 nan 8.270 nan 0.000 0.450 431 V N 5.035 124.936 119.914 -0.022 0.000 2.604 431 V HA 0.447 4.567 4.120 -0.000 0.000 0.305 431 V C -0.352 175.654 176.094 -0.146 0.000 1.043 431 V CA -0.784 61.519 62.300 0.005 0.000 0.888 431 V CB 1.874 33.646 31.823 -0.085 0.000 0.995 431 V HN 0.551 nan 8.190 nan 0.000 0.429 432 L N 4.706 125.814 121.223 -0.191 0.000 2.334 432 L HA 0.601 4.941 4.340 -0.000 0.000 0.272 432 L C -0.676 176.015 176.870 -0.298 0.000 1.020 432 L CA -0.767 53.848 54.840 -0.374 0.000 0.812 432 L CB 1.764 43.412 42.059 -0.685 0.000 1.264 432 L HN 0.443 nan 8.230 nan 0.000 0.439 433 L N 2.672 123.727 121.223 -0.279 0.000 2.581 433 L HA 0.396 4.736 4.340 -0.000 0.000 0.241 433 L C -1.353 175.573 176.870 0.094 0.000 1.265 433 L CA -0.038 54.655 54.840 -0.245 0.000 0.954 433 L CB -0.099 41.610 42.059 -0.584 0.000 1.269 433 L HN 0.252 nan 8.230 nan 0.000 0.475 434 Y N 0.702 120.894 120.300 -0.180 0.000 2.417 434 Y HA 0.362 4.912 4.550 -0.000 0.000 0.336 434 Y C 1.469 177.313 175.900 -0.093 0.000 0.961 434 Y CA -0.881 57.140 58.100 -0.131 0.000 1.215 434 Y CB 1.376 39.739 38.460 -0.162 0.000 1.120 434 Y HN 0.508 nan 8.280 nan 0.000 0.499 435 T N -1.408 113.169 114.554 0.038 0.000 3.206 435 T HA -0.027 4.323 4.350 -0.000 0.000 0.253 435 T C 1.236 175.890 174.700 -0.078 0.000 1.042 435 T CA -0.319 61.795 62.100 0.023 0.000 0.931 435 T CB 0.080 69.023 68.868 0.124 0.000 1.029 435 T HN 0.602 nan 8.240 nan 0.000 0.564 436 Q N 1.130 120.787 119.800 -0.238 0.000 2.364 436 Q HA -0.118 4.222 4.340 -0.000 0.000 0.209 436 Q C 0.073 175.958 176.000 -0.191 0.000 0.977 436 Q CA 1.283 56.800 55.803 -0.476 0.000 0.885 436 Q CB -0.313 27.766 28.738 -1.099 0.000 0.941 436 Q HN 0.498 nan 8.270 nan 0.000 0.464 437 D N -0.482 119.874 120.400 -0.074 0.000 2.538 437 D HA 0.262 4.902 4.640 -0.000 0.000 0.231 437 D C 0.798 177.111 176.300 0.021 0.000 1.229 437 D CA 0.519 54.518 54.000 -0.001 0.000 0.828 437 D CB 1.004 41.816 40.800 0.020 0.000 1.035 437 D HN 0.390 nan 8.370 nan 0.000 0.495 438 G N 0.998 109.812 108.800 0.022 0.000 2.336 438 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.233 438 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.233 438 G C 0.451 175.381 174.900 0.050 0.000 1.053 438 G CA -0.218 44.909 45.100 0.044 0.000 0.625 438 G HN 0.361 nan 8.290 nan 0.000 0.511 439 L N 1.536 122.785 121.223 0.043 0.000 2.660 439 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 439 L C 1.832 178.727 176.870 0.041 0.000 1.194 439 L CA 1.344 56.212 54.840 0.046 0.000 0.945 439 L CB -0.077 42.007 42.059 0.042 0.000 1.212 439 L HN 1.373 nan 8.230 nan 0.000 0.490 440 G N 2.428 111.256 108.800 0.047 0.000 2.159 440 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 440 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 440 G C 1.072 175.997 174.900 0.042 0.000 0.977 440 G CA 0.545 45.667 45.100 0.037 0.000 0.652 440 G HN 0.865 nan 8.290 nan 0.000 0.531 441 A N 0.466 123.327 122.820 0.069 0.000 1.948 441 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 441 A C 1.947 179.586 177.584 0.091 0.000 1.177 441 A CA 2.128 54.228 52.037 0.104 0.000 0.636 441 A CB -0.303 18.761 19.000 0.106 0.000 0.815 441 A HN 0.574 nan 8.150 nan 0.000 0.449 442 N N -1.721 117.019 118.700 0.066 0.000 2.235 442 N HA 0.086 4.826 4.740 -0.000 0.000 0.209 442 N C 0.883 176.394 175.510 0.001 0.000 1.122 442 N CA 0.025 53.103 53.050 0.047 0.000 0.845 442 N CB -0.185 38.324 38.487 0.037 0.000 1.004 442 N HN 0.500 nan 8.380 nan 0.000 0.499 443 F N 1.419 121.263 119.950 -0.176 0.000 2.043 443 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 443 F C 1.415 177.048 175.800 -0.278 0.000 1.118 443 F CA 1.727 59.555 58.000 -0.287 0.000 1.202 443 F CB -0.348 38.357 39.000 -0.491 0.000 0.965 443 F HN -0.085 nan 8.300 nan 0.000 0.482 444 F N 0.569 120.493 119.950 -0.044 0.000 2.802 444 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 444 F C 0.866 176.643 175.800 -0.038 0.000 1.168 444 F CA 0.507 58.478 58.000 -0.048 0.000 1.433 444 F CB -0.430 38.592 39.000 0.036 0.000 1.115 444 F HN 0.055 nan 8.300 nan 0.000 0.582 445 N N 0.439 119.196 118.700 0.096 0.000 2.725 445 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 445 N C -1.074 174.521 175.510 0.143 0.000 1.103 445 N CA 0.550 53.648 53.050 0.080 0.000 0.707 445 N CB -1.571 36.934 38.487 0.029 0.000 1.043 445 N HN 0.098 nan 8.380 nan 0.000 0.553 446 V N 0.113 120.159 119.914 0.220 0.000 2.851 446 V HA 0.234 4.354 4.120 -0.000 0.000 0.307 446 V C 0.263 176.560 176.094 0.337 0.000 1.129 446 V CA -0.995 61.455 62.300 0.251 0.000 0.932 446 V CB 2.637 34.632 31.823 0.286 0.000 1.024 446 V HN 0.005 nan 8.190 nan 0.000 0.426 447 K N 2.255 122.802 120.400 0.246 0.000 2.258 447 K HA 0.563 4.883 4.320 -0.000 0.000 0.264 447 K C 0.348 177.097 176.600 0.249 0.000 1.007 447 K CA -0.075 56.357 56.287 0.242 0.000 0.941 447 K CB 0.839 33.420 32.500 0.136 0.000 0.966 447 K HN 0.845 nan 8.250 nan 0.000 0.480 448 A N 3.977 126.912 122.820 0.192 0.000 2.666 448 A HA 0.058 4.378 4.320 -0.000 0.000 0.301 448 A C -0.573 176.952 177.584 -0.099 0.000 1.470 448 A CA -0.180 51.778 52.037 -0.131 0.000 1.159 448 A CB -0.343 18.524 19.000 -0.223 0.000 1.116 448 A HN 0.575 nan 8.150 nan 0.000 0.548 449 D N 1.015 121.364 120.400 -0.085 0.000 2.384 449 D HA 0.103 4.743 4.640 -0.000 0.000 0.250 449 D C -0.161 176.092 176.300 -0.078 0.000 1.029 449 D CA -0.676 53.294 54.000 -0.050 0.000 0.990 449 D CB 0.695 41.487 40.800 -0.013 0.000 1.175 449 D HN 0.451 nan 8.370 nan 0.000 0.532 450 N N 1.369 120.048 118.700 -0.036 0.000 2.423 450 N HA -0.022 4.718 4.740 -0.000 0.000 0.275 450 N C 0.832 176.312 175.510 -0.050 0.000 1.283 450 N CA 0.068 53.111 53.050 -0.010 0.000 0.932 450 N CB 0.310 38.818 38.487 0.036 0.000 1.185 450 N HN 0.352 nan 8.380 nan 0.000 0.483 451 L N 3.287 124.421 121.223 -0.148 0.000 2.610 451 L HA -0.034 4.306 4.340 -0.000 0.000 0.232 451 L C 1.521 178.237 176.870 -0.258 0.000 1.149 451 L CA 0.347 55.053 54.840 -0.223 0.000 0.872 451 L CB -0.327 41.549 42.059 -0.305 0.000 0.992 451 L HN 0.570 nan 8.230 nan 0.000 0.447 452 H N -0.085 118.952 119.070 -0.056 0.000 2.512 452 H HA 0.059 4.615 4.556 -0.000 0.000 0.279 452 H C 1.593 176.899 175.328 -0.038 0.000 0.999 452 H CA 0.676 56.696 56.048 -0.046 0.000 1.283 452 H CB 0.639 30.377 29.762 -0.039 0.000 1.421 452 H HN 0.248 nan 8.280 nan 0.000 0.554 453 K N 0.523 120.962 120.400 0.064 0.000 2.216 453 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 453 K C 0.888 177.488 176.600 0.000 0.000 1.041 453 K CA -0.052 56.253 56.287 0.030 0.000 0.966 453 K CB -0.358 32.159 32.500 0.027 0.000 0.955 453 K HN 0.008 nan 8.250 nan 0.000 0.468 454 N N 2.096 120.788 118.700 -0.013 0.000 2.400 454 N HA 0.055 4.795 4.740 -0.000 0.000 0.267 454 N C 0.425 175.913 175.510 -0.037 0.000 1.208 454 N CA 0.120 53.158 53.050 -0.020 0.000 0.951 454 N CB 1.140 39.616 38.487 -0.018 0.000 1.227 454 N HN 0.146 nan 8.380 nan 0.000 0.488 455 A N 3.645 126.447 122.820 -0.030 0.000 2.014 455 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 455 A C 1.580 179.140 177.584 -0.040 0.000 1.163 455 A CA 0.999 53.012 52.037 -0.040 0.000 0.652 455 A CB 0.046 19.030 19.000 -0.028 0.000 0.808 455 A HN 0.616 nan 8.150 nan 0.000 0.449 456 D N 0.336 120.721 120.400 -0.025 0.000 2.123 456 D HA -0.015 4.625 4.640 -0.000 0.000 0.200 456 D C 2.268 178.556 176.300 -0.020 0.000 0.976 456 D CA 1.435 55.424 54.000 -0.018 0.000 0.831 456 D CB -0.470 40.327 40.800 -0.004 0.000 0.974 456 D HN 0.390 nan 8.370 nan 0.000 0.469 457 A N 1.305 124.114 122.820 -0.018 0.000 1.940 457 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 457 A C 2.186 179.739 177.584 -0.052 0.000 1.176 457 A CA 1.595 53.627 52.037 -0.009 0.000 0.631 457 A CB -0.537 18.462 19.000 -0.001 0.000 0.814 457 A HN 0.118 nan 8.150 nan 0.000 0.446 458 R N -0.027 120.416 120.500 -0.095 0.000 2.073 458 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 458 R C 2.086 178.289 176.300 -0.161 0.000 1.134 458 R CA 1.879 57.880 56.100 -0.165 0.000 0.952 458 R CB -0.279 29.917 30.300 -0.173 0.000 0.850 458 R HN 0.531 nan 8.270 nan 0.000 0.433 459 K N 0.374 120.714 120.400 -0.100 0.000 2.057 459 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 459 K C 2.234 178.803 176.600 -0.053 0.000 1.049 459 K CA 1.424 57.666 56.287 -0.075 0.000 0.931 459 K CB -0.096 32.378 32.500 -0.043 0.000 0.714 459 K HN 0.164 nan 8.250 nan 0.000 0.440 460 K N 0.979 121.360 120.400 -0.031 0.000 2.063 460 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 460 K C 2.099 178.703 176.600 0.007 0.000 1.048 460 K CA 1.207 57.499 56.287 0.009 0.000 0.928 460 K CB -0.091 32.428 32.500 0.031 0.000 0.713 460 K HN 0.088 nan 8.250 nan 0.000 0.442 461 L N 0.534 121.717 121.223 -0.066 0.000 2.156 461 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 461 L C 2.067 178.818 176.870 -0.198 0.000 1.095 461 L CA 1.104 55.858 54.840 -0.142 0.000 0.770 461 L CB -0.245 41.642 42.059 -0.287 0.000 0.914 461 L HN 0.219 nan 8.230 nan 0.000 0.439 462 E N 0.038 120.106 120.200 -0.219 0.000 2.110 462 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 462 E C 1.590 178.188 176.600 -0.003 0.000 0.988 462 E CA 1.168 57.467 56.400 -0.169 0.000 0.804 462 E CB -0.027 29.582 29.700 -0.151 0.000 0.745 462 E HN 0.480 nan 8.360 nan 0.000 0.458 463 D N 0.318 120.738 120.400 0.033 0.000 2.117 463 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 463 D C 2.047 178.448 176.300 0.168 0.000 0.982 463 D CA 0.843 54.900 54.000 0.096 0.000 0.828 463 D CB -0.245 40.603 40.800 0.079 0.000 0.967 463 D HN -0.032 nan 8.370 nan 0.000 0.464 464 S N 0.736 116.560 115.700 0.208 0.000 2.370 464 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 464 S C 2.138 176.981 174.600 0.405 0.000 1.033 464 S CA 1.134 59.538 58.200 0.340 0.000 1.011 464 S CB -0.236 63.262 63.200 0.497 0.000 0.852 464 S HN 0.375 nan 8.310 nan 0.000 0.457 465 A N 1.372 124.445 122.820 0.420 0.000 1.908 465 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 465 A C 2.087 179.843 177.584 0.287 0.000 1.181 465 A CA 1.568 53.877 52.037 0.454 0.000 0.627 465 A CB -0.557 18.687 19.000 0.407 0.000 0.818 465 A HN 0.520 nan 8.150 nan 0.000 0.445 466 E N -0.725 119.611 120.200 0.228 0.000 2.051 466 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 466 E C 1.981 178.764 176.600 0.304 0.000 0.991 466 E CA 1.317 57.837 56.400 0.202 0.000 0.799 466 E CB -0.194 29.630 29.700 0.206 0.000 0.748 466 E HN 0.490 nan 8.360 nan 0.000 0.449 467 L N 0.837 122.276 121.223 0.361 0.000 2.079 467 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 467 L C 2.136 179.169 176.870 0.273 0.000 1.081 467 L CA 1.321 56.377 54.840 0.359 0.000 0.752 467 L CB -0.110 42.044 42.059 0.158 0.000 0.896 467 L HN 0.139 nan 8.230 nan 0.000 0.433 468 L N -1.370 119.985 121.223 0.220 0.000 2.554 468 L HA -0.008 4.332 4.340 -0.000 0.000 0.226 468 L C 1.571 178.515 176.870 0.123 0.000 1.137 468 L CA 1.117 56.040 54.840 0.138 0.000 0.863 468 L CB -0.470 41.645 42.059 0.094 0.000 0.985 468 L HN 0.525 nan 8.230 nan 0.000 0.451 469 T N -6.607 108.024 114.554 0.127 0.000 3.009 469 T HA 0.135 4.485 4.350 -0.000 0.000 0.267 469 T C 1.128 175.805 174.700 -0.038 0.000 0.942 469 T CA -0.354 61.791 62.100 0.075 0.000 0.883 469 T CB 0.278 69.201 68.868 0.091 0.000 1.192 469 T HN 0.022 nan 8.240 nan 0.000 0.524 470 K N 0.359 120.653 120.400 -0.176 0.000 2.564 470 K HA 0.422 4.742 4.320 -0.000 0.000 0.205 470 K C -0.878 175.171 176.600 -0.918 0.000 1.053 470 K CA -0.227 55.739 56.287 -0.535 0.000 1.072 470 K CB 0.470 32.568 32.500 -0.671 0.000 0.822 470 K HN 0.324 nan 8.250 nan 0.000 0.497 471 F N 0.397 120.330 119.950 -0.029 0.000 2.777 471 F HA 0.228 4.755 4.527 -0.000 0.000 0.361 471 F C 0.059 175.825 175.800 -0.055 0.000 1.254 471 F CA -0.874 57.097 58.000 -0.049 0.000 1.181 471 F CB 0.307 39.263 39.000 -0.074 0.000 1.082 471 F HN -0.043 nan 8.300 nan 0.000 0.510 472 N N 0.305 119.020 118.700 0.025 0.000 2.678 472 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 472 N C -0.058 175.488 175.510 0.059 0.000 1.119 472 N CA 1.067 54.106 53.050 -0.018 0.000 0.718 472 N CB -1.143 37.327 38.487 -0.029 0.000 1.060 472 N HN 0.248 nan 8.380 nan 0.000 0.552 473 S N -0.393 115.369 115.700 0.102 0.000 2.693 473 S HA 0.672 5.142 4.470 -0.000 0.000 0.276 473 S C -0.002 174.713 174.600 0.191 0.000 1.192 473 S CA -0.702 57.559 58.200 0.100 0.000 0.994 473 S CB 1.286 64.480 63.200 -0.011 0.000 1.012 473 S HN 0.382 nan 8.310 nan 0.000 0.550 474 Y N -1.946 118.362 120.300 0.012 0.000 2.609 474 Y HA 0.825 5.375 4.550 -0.000 0.000 0.342 474 Y C -1.284 174.569 175.900 -0.078 0.000 1.058 474 Y CA -1.380 56.729 58.100 0.014 0.000 1.055 474 Y CB 0.465 38.942 38.460 0.028 0.000 1.292 474 Y HN 0.285 nan 8.280 nan 0.000 0.476 475 V N 2.127 121.989 119.914 -0.086 0.000 2.435 475 V HA 0.301 4.421 4.120 -0.000 0.000 0.290 475 V C -1.139 174.724 176.094 -0.386 0.000 1.030 475 V CA -0.393 61.709 62.300 -0.330 0.000 0.881 475 V CB 1.383 32.926 31.823 -0.465 0.000 0.983 475 V HN 0.808 nan 8.190 nan 0.000 0.445 476 D N 3.782 124.038 120.400 -0.240 0.000 2.453 476 D HA 0.688 5.328 4.640 -0.000 0.000 0.238 476 D C -0.388 175.845 176.300 -0.112 0.000 1.088 476 D CA 0.006 53.929 54.000 -0.128 0.000 0.854 476 D CB 1.457 42.240 40.800 -0.028 0.000 1.076 476 D HN 0.800 nan 8.370 nan 0.000 0.533 477 A N 2.701 125.449 122.820 -0.119 0.000 2.515 477 A HA 0.703 5.023 4.320 -0.000 0.000 0.296 477 A C -1.220 176.366 177.584 0.004 0.000 1.094 477 A CA -0.708 51.323 52.037 -0.009 0.000 0.718 477 A CB 1.736 20.778 19.000 0.070 0.000 1.307 477 A HN 0.343 nan 8.150 nan 0.000 0.408 478 V N 1.296 121.204 119.914 -0.009 0.000 2.472 478 V HA 0.620 4.740 4.120 -0.000 0.000 0.290 478 V C -0.047 176.052 176.094 0.008 0.000 1.037 478 V CA -0.132 62.122 62.300 -0.077 0.000 0.908 478 V CB 1.332 32.966 31.823 -0.314 0.000 0.985 478 V HN 1.223 nan 8.190 nan 0.000 0.454 479 V N 1.994 121.950 119.914 0.069 0.000 3.040 479 V HA 0.756 4.876 4.120 -0.000 0.000 0.312 479 V C -0.791 175.442 176.094 0.231 0.000 1.115 479 V CA -0.742 61.647 62.300 0.148 0.000 0.998 479 V CB 2.087 34.020 31.823 0.184 0.000 1.042 479 V HN 0.891 nan 8.190 nan 0.000 0.433 480 E N 1.925 122.252 120.200 0.212 0.000 2.199 480 E HA 0.435 4.785 4.350 -0.000 0.000 0.265 480 E C -0.681 176.009 176.600 0.151 0.000 0.882 480 E CA -0.928 55.593 56.400 0.200 0.000 0.759 480 E CB 2.020 31.784 29.700 0.106 0.000 1.148 480 E HN 0.808 nan 8.360 nan 0.000 0.412 481 R N 3.775 124.349 120.500 0.122 0.000 2.442 481 R HA 0.212 4.552 4.340 -0.000 0.000 0.291 481 R C -0.541 175.699 176.300 -0.100 0.000 1.069 481 R CA 0.220 56.209 56.100 -0.184 0.000 1.022 481 R CB 0.482 30.627 30.300 -0.258 0.000 0.976 481 R HN 0.499 nan 8.270 nan 0.000 0.443 482 R N 3.987 124.412 120.500 -0.126 0.000 2.713 482 R HA 0.139 4.479 4.340 -0.000 0.000 0.282 482 R C -0.899 175.384 176.300 -0.028 0.000 1.472 482 R CA -0.615 55.459 56.100 -0.044 0.000 1.060 482 R CB 1.089 31.395 30.300 0.009 0.000 1.237 482 R HN 0.888 nan 8.270 nan 0.000 0.484 483 N N 1.386 120.042 118.700 -0.073 0.000 2.780 483 N HA -0.174 4.566 4.740 -0.000 0.000 0.247 483 N C 0.504 175.852 175.510 -0.271 0.000 1.076 483 N CA 1.278 54.278 53.050 -0.083 0.000 0.688 483 N CB -0.721 37.792 38.487 0.044 0.000 0.957 483 N HN 1.114 nan 8.380 nan 0.000 0.551 484 G N -1.315 107.251 108.800 -0.390 0.000 2.153 484 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 484 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 484 G C -0.250 174.104 174.900 -0.910 0.000 0.994 484 G CA 0.646 45.362 45.100 -0.639 0.000 0.698 484 G HN 0.431 nan 8.290 nan 0.000 0.521 485 F N -1.172 118.558 119.950 -0.367 0.000 2.588 485 F HA 0.648 5.175 4.527 -0.000 0.000 0.310 485 F C -0.112 175.429 175.800 -0.432 0.000 1.082 485 F CA -1.783 56.012 58.000 -0.342 0.000 0.929 485 F CB 1.356 40.203 39.000 -0.254 0.000 1.254 485 F HN 0.007 nan 8.300 nan 0.000 0.455 486 Y N 3.505 123.824 120.300 0.031 0.000 2.353 486 Y HA 0.536 5.086 4.550 -0.000 0.000 0.340 486 Y C -0.280 175.600 175.900 -0.034 0.000 0.972 486 Y CA -0.600 57.472 58.100 -0.047 0.000 1.157 486 Y CB 0.822 39.208 38.460 -0.123 0.000 1.157 486 Y HN 0.211 nan 8.280 nan 0.000 0.495 487 L N 5.334 126.615 121.223 0.096 0.000 2.295 487 L HA 0.481 4.821 4.340 -0.000 0.000 0.285 487 L C -0.071 176.827 176.870 0.047 0.000 1.035 487 L CA -0.845 54.005 54.840 0.016 0.000 0.806 487 L CB 1.518 43.573 42.059 -0.006 0.000 1.214 487 L HN 0.569 nan 8.230 nan 0.000 0.426 488 I N 3.789 124.359 120.570 -0.000 0.000 2.692 488 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 488 I C 0.249 176.381 176.117 0.025 0.000 1.159 488 I CA 0.368 61.679 61.300 0.017 0.000 1.423 488 I CB 0.572 38.531 38.000 -0.069 0.000 1.380 488 I HN 0.696 nan 8.210 nan 0.000 0.580 489 K N 3.701 124.133 120.400 0.054 0.000 2.556 489 K HA 0.322 4.642 4.320 -0.000 0.000 0.274 489 K C -0.980 175.664 176.600 0.075 0.000 0.966 489 K CA -0.817 55.508 56.287 0.063 0.000 0.865 489 K CB 1.577 34.113 32.500 0.060 0.000 1.444 489 K HN 0.470 nan 8.250 nan 0.000 0.433 490 D N 0.264 120.722 120.400 0.097 0.000 2.751 490 D HA -0.134 4.505 4.640 -0.000 0.000 0.233 490 D C -1.015 175.346 176.300 0.103 0.000 1.149 490 D CA 1.606 55.678 54.000 0.120 0.000 0.682 490 D CB -1.192 39.740 40.800 0.220 0.000 1.068 490 D HN 0.681 nan 8.370 nan 0.000 0.429 491 T N -0.002 114.615 114.554 0.104 0.000 2.916 491 T HA 0.545 4.894 4.350 -0.000 0.000 0.298 491 T C -0.020 174.704 174.700 0.041 0.000 1.031 491 T CA -1.007 61.153 62.100 0.099 0.000 0.993 491 T CB 2.890 71.867 68.868 0.182 0.000 1.045 491 T HN 0.260 nan 8.240 nan 0.000 0.454 492 K N 2.236 122.559 120.400 -0.128 0.000 2.502 492 K HA 0.658 4.978 4.320 -0.000 0.000 0.257 492 K C -1.130 175.204 176.600 -0.442 0.000 0.938 492 K CA -1.073 54.998 56.287 -0.359 0.000 0.819 492 K CB 1.574 33.956 32.500 -0.197 0.000 1.333 492 K HN 0.371 nan 8.250 nan 0.000 0.434 493 L N 2.886 123.716 121.223 -0.655 0.000 2.461 493 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 493 L C 1.111 177.864 176.870 -0.196 0.000 1.197 493 L CA -0.250 54.350 54.840 -0.400 0.000 0.836 493 L CB 0.374 42.228 42.059 -0.341 0.000 1.105 493 L HN 0.760 nan 8.230 nan 0.000 0.477 494 I N -1.745 118.762 120.570 -0.104 0.000 3.833 494 I HA 0.295 4.465 4.170 -0.000 0.000 0.328 494 I C -0.625 175.301 176.117 -0.318 0.000 1.554 494 I CA -0.337 60.851 61.300 -0.186 0.000 1.116 494 I CB 0.173 38.048 38.000 -0.209 0.000 1.182 494 I HN 0.380 nan 8.210 nan 0.000 0.459 495 Y N 0.000 120.242 120.300 -0.096 0.000 2.660 495 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 495 Y CA 0.000 58.059 58.100 -0.069 0.000 1.940 495 Y CB 0.000 38.414 38.460 -0.077 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758