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 1ph7_1_A DATA FIRST_RESID 36 DATA SEQUENCE YEYVELAKAS LTSAQPQHFY AVVIDATFPY KTNQERYICS LKIVDPTLYL DATA SEQUENCE KQQKGAGDAS DYATLVLYAK RFEDLPIIHR AGDIIRVHRA TLRLYNGQRQ DATA SEQUENCE FNANVFYSSS WALFSTDKRS VTQEINNQDA VSDTTPFSFS SKHATIEKNE DATA SEQUENCE ISILQNLRKW ANQYFSSYSV ISSDMYTALN KAQAQKGDFD VVAKILQVHE DATA SEQUENCE LDEYTNELKL KDASGQVFYT LSLKLKFPHV RTGEVVRIRS ATYDETSTQK DATA SEQUENCE KVLILSHYSN IITFIQSSKL AKELRAKIQD DHSVEVASLK KNVSLNAVVL 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 0.000 175.721 175.900 -0.299 0.000 1.272 36 Y CA 0.000 57.890 58.100 -0.350 0.000 1.940 36 Y CB 0.000 38.136 38.460 -0.541 0.000 1.050 37 E N 2.242 122.415 120.200 -0.046 0.000 2.179 37 E HA 0.511 4.864 4.350 0.004 0.000 0.275 37 E C -1.846 174.682 176.600 -0.120 0.000 0.945 37 E CA -0.616 55.768 56.400 -0.025 0.000 0.792 37 E CB 1.051 30.778 29.700 0.044 0.000 1.125 37 E HN 0.431 nan 8.360 nan 0.000 0.397 38 Y N 2.428 122.867 120.300 0.231 0.000 2.334 38 Y HA 0.401 4.952 4.550 0.002 0.000 0.336 38 Y C -0.251 175.762 175.900 0.189 0.000 0.960 38 Y CA -0.831 57.421 58.100 0.254 0.000 1.164 38 Y CB 1.547 40.165 38.460 0.262 0.000 1.155 38 Y HN 0.269 nan 8.280 nan 0.000 0.478 39 V N 4.291 124.397 119.914 0.320 0.000 2.612 39 V HA 0.369 4.492 4.120 0.004 0.000 0.301 39 V C -0.328 175.884 176.094 0.196 0.000 1.046 39 V CA -0.650 61.779 62.300 0.215 0.000 0.946 39 V CB 1.573 33.500 31.823 0.174 0.000 1.003 39 V HN 0.794 nan 8.190 nan 0.000 0.459 40 E N 4.335 124.597 120.200 0.102 0.000 2.343 40 E HA 0.244 4.596 4.350 0.004 0.000 0.269 40 E C 1.006 177.607 176.600 0.002 0.000 1.047 40 E CA -0.289 56.126 56.400 0.026 0.000 0.874 40 E CB 1.239 30.932 29.700 -0.012 0.000 1.033 40 E HN 0.638 nan 8.360 nan 0.000 0.409 41 L N 1.574 122.740 121.223 -0.095 0.000 2.064 41 L HA -0.322 4.020 4.340 0.004 0.000 0.216 41 L C 2.067 178.989 176.870 0.086 0.000 1.077 41 L CA 1.734 56.548 54.840 -0.044 0.000 0.766 41 L CB -0.603 41.379 42.059 -0.128 0.000 0.890 41 L HN 0.632 nan 8.230 nan 0.000 0.435 42 A N -0.705 122.126 122.820 0.017 0.000 2.123 42 A HA -0.059 4.263 4.320 0.004 0.000 0.214 42 A C 2.122 179.715 177.584 0.014 0.000 1.152 42 A CA 0.744 52.786 52.037 0.008 0.000 0.728 42 A CB -0.087 18.901 19.000 -0.019 0.000 0.814 42 A HN 0.314 nan 8.150 nan 0.000 0.464 43 K N -0.140 120.278 120.400 0.029 0.000 2.374 43 K HA 0.362 4.684 4.320 0.004 0.000 0.196 43 K C 0.600 177.230 176.600 0.050 0.000 1.023 43 K CA 0.272 56.578 56.287 0.031 0.000 1.103 43 K CB 0.366 32.883 32.500 0.030 0.000 0.848 43 K HN 0.399 nan 8.250 nan 0.000 0.528 44 A N 1.313 124.184 122.820 0.085 0.000 2.445 44 A HA 0.118 4.441 4.320 0.004 0.000 0.242 44 A C 0.233 177.838 177.584 0.036 0.000 1.075 44 A CA -0.042 52.061 52.037 0.110 0.000 0.777 44 A CB 0.506 19.657 19.000 0.252 0.000 1.013 44 A HN 0.158 nan 8.150 nan 0.000 0.493 45 S N 0.765 116.481 115.700 0.026 0.000 2.580 45 S HA 0.381 4.853 4.470 0.004 0.000 0.274 45 S C 0.808 175.386 174.600 -0.036 0.000 1.329 45 S CA -0.509 57.689 58.200 -0.004 0.000 1.036 45 S CB 0.091 63.292 63.200 0.002 0.000 0.919 45 S HN 0.543 nan 8.310 nan 0.000 0.515 46 L N 3.159 124.356 121.223 -0.043 0.000 2.515 46 L HA 0.121 4.463 4.340 0.004 0.000 0.223 46 L C 2.344 179.192 176.870 -0.038 0.000 1.079 46 L CA 0.644 55.449 54.840 -0.059 0.000 0.857 46 L CB -0.324 41.699 42.059 -0.061 0.000 1.050 46 L HN 0.849 nan 8.230 nan 0.000 0.476 47 T N -4.271 110.268 114.554 -0.025 0.000 3.037 47 T HA -0.042 4.311 4.350 0.004 0.000 0.252 47 T C 2.002 176.695 174.700 -0.011 0.000 1.073 47 T CA 0.681 62.772 62.100 -0.016 0.000 1.091 47 T CB 0.026 68.886 68.868 -0.013 0.000 0.935 47 T HN 0.264 nan 8.240 nan 0.000 0.488 48 S N 2.391 118.085 115.700 -0.010 0.000 2.383 48 S HA 0.210 4.682 4.470 0.004 0.000 0.227 48 S C 2.110 176.709 174.600 -0.002 0.000 1.026 48 S CA 1.002 59.200 58.200 -0.004 0.000 0.981 48 S CB -1.003 62.196 63.200 -0.002 0.000 0.818 48 S HN 1.535 nan 8.310 nan 0.000 0.472 49 A N -0.934 121.884 122.820 -0.004 0.000 2.829 49 A HA -0.197 4.125 4.320 0.004 0.000 0.267 49 A C 0.381 177.973 177.584 0.014 0.000 1.370 49 A CA 1.400 53.439 52.037 0.003 0.000 0.900 49 A CB -2.222 16.779 19.000 0.002 0.000 1.044 49 A HN 0.624 nan 8.150 nan 0.000 0.691 50 Q N -0.767 119.039 119.800 0.011 0.000 2.227 50 Q HA 0.571 4.913 4.340 0.004 0.000 0.245 50 Q C -2.543 173.463 176.000 0.009 0.000 0.926 50 Q CA -2.008 53.801 55.803 0.010 0.000 0.895 50 Q CB 0.406 29.143 28.738 -0.002 0.000 1.230 50 Q HN 0.338 nan 8.270 nan 0.000 0.450 51 P HA 0.022 nan 4.420 nan 0.000 0.266 51 P C -1.107 176.078 177.300 -0.193 0.000 1.215 51 P CA 0.321 63.413 63.100 -0.013 0.000 0.763 51 P CB 0.470 32.198 31.700 0.047 0.000 0.806 52 Q N 2.335 122.040 119.800 -0.158 0.000 2.348 52 Q HA 0.466 4.808 4.340 0.004 0.000 0.271 52 Q C -0.357 175.482 176.000 -0.268 0.000 1.067 52 Q CA -0.846 54.807 55.803 -0.249 0.000 0.839 52 Q CB 2.057 30.851 28.738 0.093 0.000 1.354 52 Q HN 0.560 nan 8.270 nan 0.000 0.447 53 H N 1.029 120.220 119.070 0.202 0.000 2.622 53 H HA 0.668 5.227 4.556 0.004 0.000 0.363 53 H C -0.787 174.739 175.328 0.330 0.000 1.151 53 H CA -0.612 55.520 56.048 0.141 0.000 1.184 53 H CB 1.370 31.121 29.762 -0.019 0.000 1.643 53 H HN 0.654 nan 8.280 nan 0.000 0.531 54 F N -0.739 119.438 119.950 0.378 0.000 2.817 54 F HA 0.569 5.099 4.527 0.005 0.000 0.317 54 F C -2.222 173.672 175.800 0.158 0.000 1.168 54 F CA -1.232 56.961 58.000 0.322 0.000 0.911 54 F CB 1.178 40.191 39.000 0.021 0.000 1.337 54 F HN 0.281 nan 8.300 nan 0.000 0.464 55 Y N 0.875 121.353 120.300 0.296 0.000 2.509 55 Y HA 0.876 5.428 4.550 0.004 0.000 0.341 55 Y C 0.032 176.054 175.900 0.203 0.000 1.038 55 Y CA -0.272 57.874 58.100 0.077 0.000 1.089 55 Y CB 2.171 40.553 38.460 -0.131 0.000 1.241 55 Y HN 1.090 nan 8.280 nan 0.000 0.468 56 A N 0.943 123.936 122.820 0.287 0.000 2.566 56 A HA 0.705 5.027 4.320 0.004 0.000 0.290 56 A C -2.188 175.520 177.584 0.207 0.000 1.071 56 A CA -0.711 51.446 52.037 0.200 0.000 0.658 56 A CB 0.698 19.818 19.000 0.200 0.000 1.285 56 A HN 0.384 nan 8.150 nan 0.000 0.427 57 V N 0.864 120.914 119.914 0.227 0.000 2.398 57 V HA 0.460 4.582 4.120 0.004 0.000 0.286 57 V C -0.077 176.187 176.094 0.283 0.000 1.026 57 V CA -0.602 61.885 62.300 0.311 0.000 0.868 57 V CB 1.460 33.591 31.823 0.513 0.000 0.982 57 V HN 0.675 nan 8.190 nan 0.000 0.443 58 V N 6.653 126.702 119.914 0.225 0.000 2.432 58 V HA 0.238 4.360 4.120 0.004 0.000 0.271 58 V C 0.955 177.183 176.094 0.222 0.000 1.046 58 V CA 0.191 62.590 62.300 0.166 0.000 0.945 58 V CB 1.120 32.991 31.823 0.080 0.000 0.992 58 V HN 0.888 nan 8.190 nan 0.000 0.471 59 I N 0.476 121.170 120.570 0.208 0.000 4.139 59 I HA 0.591 4.764 4.170 0.004 0.000 0.335 59 I C 0.215 176.379 176.117 0.079 0.000 1.327 59 I CA 0.148 61.593 61.300 0.242 0.000 1.112 59 I CB 0.791 38.951 38.000 0.267 0.000 1.058 59 I HN 0.614 nan 8.210 nan 0.000 0.396 60 D N 0.959 121.368 120.400 0.014 0.000 2.722 60 D HA 0.729 5.372 4.640 0.004 0.000 0.231 60 D C -1.603 174.673 176.300 -0.040 0.000 1.218 60 D CA -0.007 53.972 54.000 -0.036 0.000 0.753 60 D CB 2.193 42.948 40.800 -0.075 0.000 1.471 60 D HN 0.385 nan 8.370 nan 0.000 0.455 61 A N 1.096 123.898 122.820 -0.031 0.000 2.583 61 A HA 0.630 4.952 4.320 0.004 0.000 0.298 61 A C -0.134 177.459 177.584 0.015 0.000 1.055 61 A CA -0.287 51.733 52.037 -0.029 0.000 0.714 61 A CB 0.770 19.727 19.000 -0.071 0.000 1.277 61 A HN 0.749 nan 8.150 nan 0.000 0.406 62 T N -0.686 113.892 114.554 0.040 0.000 2.766 62 T HA 0.577 4.929 4.350 0.004 0.000 0.295 62 T C 0.089 174.892 174.700 0.172 0.000 1.024 62 T CA -0.091 62.082 62.100 0.121 0.000 1.018 62 T CB 0.330 69.276 68.868 0.131 0.000 1.002 62 T HN 1.063 nan 8.240 nan 0.000 0.532 63 F N 1.862 121.892 119.950 0.133 0.000 2.375 63 F HA 0.480 5.009 4.527 0.004 0.000 0.333 63 F C -2.303 173.649 175.800 0.252 0.000 1.104 63 F CA -2.625 55.463 58.000 0.147 0.000 1.149 63 F CB 0.927 40.034 39.000 0.178 0.000 1.190 63 F HN 0.386 nan 8.300 nan 0.000 0.533 64 P HA 0.020 nan 4.420 nan 0.000 0.261 64 P C -1.717 175.913 177.300 0.550 0.000 1.203 64 P CA 0.730 63.829 63.100 -0.001 0.000 0.767 64 P CB -0.197 31.216 31.700 -0.479 0.000 0.785 65 Y N 1.248 121.764 120.300 0.360 0.000 2.598 65 Y HA 0.676 5.229 4.550 0.004 0.000 0.340 65 Y C -0.240 175.945 175.900 0.474 0.000 1.038 65 Y CA -2.043 56.322 58.100 0.442 0.000 1.100 65 Y CB 1.330 39.877 38.460 0.145 0.000 1.281 65 Y HN 0.054 nan 8.280 nan 0.000 0.488 66 K N 0.271 120.961 120.400 0.482 0.000 2.156 66 K HA 0.363 4.685 4.320 0.004 0.000 0.271 66 K C 0.229 176.910 176.600 0.134 0.000 0.995 66 K CA 0.131 56.407 56.287 -0.018 0.000 0.890 66 K CB 1.241 33.659 32.500 -0.136 0.000 1.073 66 K HN 1.014 nan 8.250 nan 0.000 0.454 67 T N -0.431 114.094 114.554 -0.048 0.000 2.990 67 T HA 0.106 4.458 4.350 0.004 0.000 0.249 67 T C 0.292 175.006 174.700 0.022 0.000 1.039 67 T CA 0.263 62.406 62.100 0.071 0.000 1.036 67 T CB -0.240 68.652 68.868 0.040 0.000 0.994 67 T HN 0.776 nan 8.240 nan 0.000 0.489 68 N N -0.097 118.562 118.700 -0.070 0.000 3.517 68 N HA 0.173 4.916 4.740 0.004 0.000 0.329 68 N C -0.428 175.015 175.510 -0.111 0.000 1.569 68 N CA -0.894 52.120 53.050 -0.061 0.000 0.852 68 N CB 0.408 38.872 38.487 -0.038 0.000 1.955 68 N HN -0.055 nan 8.380 nan 0.000 0.555 69 Q N -0.218 119.537 119.800 -0.075 0.000 2.265 69 Q HA 0.125 4.468 4.340 0.004 0.000 0.217 69 Q C -0.502 175.455 176.000 -0.071 0.000 0.916 69 Q CA 0.466 56.230 55.803 -0.066 0.000 0.948 69 Q CB -0.226 28.491 28.738 -0.036 0.000 1.020 69 Q HN 0.730 nan 8.270 nan 0.000 0.462 70 E N -2.672 117.459 120.200 -0.114 0.000 2.321 70 E HA 0.092 4.444 4.350 0.004 0.000 0.158 70 E C -0.345 176.203 176.600 -0.087 0.000 0.877 70 E CA -0.232 56.120 56.400 -0.081 0.000 1.344 70 E CB 0.320 29.974 29.700 -0.077 0.000 1.630 70 E HN -0.106 nan 8.360 nan 0.000 0.669 71 R N 0.578 120.978 120.500 -0.168 0.000 2.575 71 R HA 0.543 4.886 4.340 0.004 0.000 0.293 71 R C -2.056 174.116 176.300 -0.213 0.000 0.983 71 R CA -0.333 55.725 56.100 -0.070 0.000 0.887 71 R CB 1.182 31.494 30.300 0.019 0.000 1.184 71 R HN 0.045 nan 8.270 nan 0.000 0.445 72 Y N 2.998 123.340 120.300 0.070 0.000 2.446 72 Y HA 0.645 5.197 4.550 0.004 0.000 0.338 72 Y C 0.231 176.048 175.900 -0.139 0.000 1.055 72 Y CA -0.713 57.374 58.100 -0.022 0.000 1.101 72 Y CB 1.657 40.163 38.460 0.077 0.000 1.221 72 Y HN 0.314 nan 8.280 nan 0.000 0.460 73 I N 1.478 121.873 120.570 -0.292 0.000 2.934 73 I HA 0.534 4.706 4.170 0.004 0.000 0.306 73 I C -1.305 174.617 176.117 -0.324 0.000 1.110 73 I CA -0.892 60.162 61.300 -0.410 0.000 1.019 73 I CB 2.388 40.043 38.000 -0.575 0.000 1.227 73 I HN 0.576 nan 8.210 nan 0.000 0.434 74 C N 3.444 122.600 119.300 -0.240 0.000 2.727 74 C HA 0.579 5.041 4.460 0.004 0.000 0.369 74 C C -0.268 174.631 174.990 -0.152 0.000 1.067 74 C CA -0.416 58.519 59.018 -0.139 0.000 1.273 74 C CB 0.310 27.891 27.740 -0.265 0.000 1.778 74 C HN 0.824 nan 8.230 nan 0.000 0.467 75 S N 6.787 122.459 115.700 -0.046 0.000 2.451 75 S HA 0.887 5.360 4.470 0.004 0.000 0.301 75 S C -0.715 173.861 174.600 -0.040 0.000 1.116 75 S CA -0.563 57.603 58.200 -0.057 0.000 1.093 75 S CB 0.972 64.160 63.200 -0.020 0.000 1.017 75 S HN 0.965 nan 8.310 nan 0.000 0.482 76 L N 0.332 121.533 121.223 -0.036 0.000 2.350 76 L HA 0.705 5.048 4.340 0.004 0.000 0.260 76 L C -0.787 176.086 176.870 0.004 0.000 1.015 76 L CA -1.292 53.530 54.840 -0.030 0.000 0.821 76 L CB 1.696 43.721 42.059 -0.056 0.000 1.370 76 L HN 0.488 nan 8.230 nan 0.000 0.416 77 K N 2.966 123.345 120.400 -0.035 0.000 2.263 77 K HA 0.631 4.954 4.320 0.004 0.000 0.272 77 K C -0.807 175.824 176.600 0.052 0.000 1.033 77 K CA -0.376 55.875 56.287 -0.061 0.000 0.884 77 K CB 1.717 33.978 32.500 -0.399 0.000 1.107 77 K HN 0.614 nan 8.250 nan 0.000 0.460 78 I N 0.102 120.753 120.570 0.134 0.000 2.693 78 I HA 0.691 4.863 4.170 0.004 0.000 0.303 78 I C -0.140 176.079 176.117 0.170 0.000 1.025 78 I CA -1.187 60.198 61.300 0.141 0.000 1.086 78 I CB 1.714 39.767 38.000 0.088 0.000 1.268 78 I HN 0.306 nan 8.210 nan 0.000 0.440 79 V N 0.642 120.654 119.914 0.163 0.000 3.182 79 V HA 0.882 5.005 4.120 0.004 0.000 0.308 79 V C -1.602 174.453 176.094 -0.065 0.000 1.240 79 V CA -0.373 62.002 62.300 0.126 0.000 1.063 79 V CB 1.961 33.944 31.823 0.266 0.000 1.076 79 V HN 1.134 nan 8.190 nan 0.000 0.446 80 D N -1.149 119.078 120.400 -0.288 0.000 2.725 80 D HA 0.468 5.111 4.640 0.004 0.000 0.292 80 D C -2.795 172.915 176.300 -0.984 0.000 1.288 80 D CA -1.291 52.245 54.000 -0.774 0.000 0.784 80 D CB 0.951 41.505 40.800 -0.411 0.000 1.308 80 D HN 0.283 nan 8.370 nan 0.000 0.429 81 P HA -0.081 nan 4.420 nan 0.000 0.219 81 P C 0.895 178.170 177.300 -0.042 0.000 1.144 81 P CA 2.468 65.102 63.100 -0.776 0.000 0.806 81 P CB 0.054 31.332 31.700 -0.703 0.000 0.771 82 T N -4.994 109.506 114.554 -0.090 0.000 3.129 82 T HA 0.376 4.728 4.350 0.004 0.000 0.267 82 T C 0.048 174.735 174.700 -0.023 0.000 1.018 82 T CA -0.360 61.732 62.100 -0.013 0.000 0.903 82 T CB -0.298 68.544 68.868 -0.044 0.000 1.067 82 T HN -0.109 nan 8.240 nan 0.000 0.549 83 L N 1.610 122.849 121.223 0.027 0.000 2.740 83 L HA 0.426 4.769 4.340 0.004 0.000 0.250 83 L C -0.869 176.066 176.870 0.108 0.000 0.997 83 L CA -0.723 54.108 54.840 -0.016 0.000 0.968 83 L CB 0.641 42.693 42.059 -0.012 0.000 1.248 83 L HN 0.323 nan 8.230 nan 0.000 0.476 84 Y N 3.414 123.702 120.300 -0.020 0.000 2.690 84 Y HA 0.621 5.173 4.550 0.003 0.000 0.306 84 Y C -1.177 174.745 175.900 0.036 0.000 0.927 84 Y CA -0.683 57.427 58.100 0.016 0.000 1.039 84 Y CB 0.111 38.513 38.460 -0.097 0.000 1.437 84 Y HN 0.264 nan 8.280 nan 0.000 0.585 85 L N 2.092 123.006 121.223 -0.515 0.000 2.388 85 L HA 0.634 4.977 4.340 0.004 0.000 0.264 85 L C -0.861 175.876 176.870 -0.222 0.000 0.998 85 L CA -1.147 53.509 54.840 -0.307 0.000 0.817 85 L CB 2.338 44.136 42.059 -0.436 0.000 1.338 85 L HN 0.111 nan 8.230 nan 0.000 0.414 86 K N 1.572 121.911 120.400 -0.102 0.000 2.132 86 K HA 0.371 4.694 4.320 0.004 0.000 0.241 86 K C -0.567 175.997 176.600 -0.060 0.000 1.000 86 K CA -0.887 55.351 56.287 -0.082 0.000 0.911 86 K CB 0.699 33.172 32.500 -0.046 0.000 1.093 86 K HN 0.491 nan 8.250 nan 0.000 0.460 87 Q N 2.896 122.665 119.800 -0.052 0.000 2.477 87 Q HA -0.145 4.197 4.340 0.004 0.000 0.276 87 Q C -0.410 175.583 176.000 -0.010 0.000 1.317 87 Q CA 0.726 56.509 55.803 -0.033 0.000 0.963 87 Q CB -0.315 28.405 28.738 -0.030 0.000 1.451 87 Q HN 0.401 nan 8.270 nan 0.000 0.492 88 Q N 1.250 121.051 119.800 0.002 0.000 2.489 88 Q HA 0.100 4.443 4.340 0.004 0.000 0.231 88 Q C 0.050 176.066 176.000 0.025 0.000 1.273 88 Q CA 0.109 55.929 55.803 0.028 0.000 0.898 88 Q CB 0.650 29.424 28.738 0.060 0.000 1.545 88 Q HN 0.251 nan 8.270 nan 0.000 0.538 89 K N 2.293 122.704 120.400 0.018 0.000 3.130 89 K HA 0.177 4.500 4.320 0.004 0.000 0.201 89 K C 0.742 177.348 176.600 0.011 0.000 1.858 89 K CA 0.946 57.241 56.287 0.014 0.000 1.442 89 K CB -0.090 32.415 32.500 0.007 0.000 2.171 89 K HN 0.436 nan 8.250 nan 0.000 0.617 90 G N -0.124 108.681 108.800 0.007 0.000 3.863 90 G HA2 0.499 4.462 3.960 0.004 0.000 0.290 90 G HA3 0.499 4.462 3.960 0.004 0.000 0.290 90 G C 0.518 175.421 174.900 0.005 0.000 1.018 90 G CA 0.325 45.428 45.100 0.004 0.000 0.824 90 G HN 0.339 nan 8.290 nan 0.000 0.507 91 A N -0.517 122.310 122.820 0.011 0.000 2.229 91 A HA 0.523 4.845 4.320 0.004 0.000 0.211 91 A C 1.958 179.558 177.584 0.027 0.000 1.193 91 A CA 1.109 53.155 52.037 0.015 0.000 0.879 91 A CB -0.135 18.872 19.000 0.013 0.000 0.911 91 A HN 1.463 nan 8.150 nan 0.000 0.492 92 G N 0.038 108.856 108.800 0.030 0.000 2.283 92 G HA2 -0.273 3.690 3.960 0.004 0.000 0.280 92 G HA3 -0.273 3.690 3.960 0.004 0.000 0.280 92 G C 0.125 175.060 174.900 0.059 0.000 1.029 92 G CA 1.250 46.372 45.100 0.036 0.000 0.840 92 G HN 1.337 nan 8.290 nan 0.000 0.505 93 D N -2.570 117.877 120.400 0.080 0.000 2.778 93 D HA 0.109 4.751 4.640 0.004 0.000 0.246 93 D C 0.597 176.971 176.300 0.123 0.000 1.107 93 D CA 1.501 55.580 54.000 0.132 0.000 0.732 93 D CB -1.143 39.755 40.800 0.164 0.000 1.055 93 D HN 1.686 nan 8.370 nan 0.000 0.429 94 A N 0.848 123.721 122.820 0.088 0.000 2.304 94 A HA 0.697 5.019 4.320 0.004 0.000 0.301 94 A C 0.562 178.206 177.584 0.100 0.000 1.132 94 A CA -0.269 51.822 52.037 0.089 0.000 0.819 94 A CB 1.254 20.289 19.000 0.060 0.000 1.094 94 A HN 0.309 nan 8.150 nan 0.000 0.492 95 S N 1.153 116.944 115.700 0.151 0.000 2.565 95 S HA 0.331 4.803 4.470 0.004 0.000 0.274 95 S C -0.394 174.313 174.600 0.178 0.000 1.309 95 S CA -0.372 57.951 58.200 0.205 0.000 1.043 95 S CB 0.737 64.112 63.200 0.292 0.000 0.939 95 S HN 0.743 nan 8.310 nan 0.000 0.504 96 D N 0.992 121.460 120.400 0.113 0.000 2.252 96 D HA 0.590 5.233 4.640 0.004 0.000 0.245 96 D C -1.019 175.332 176.300 0.085 0.000 1.009 96 D CA -0.310 53.659 54.000 -0.051 0.000 0.870 96 D CB 1.212 41.941 40.800 -0.117 0.000 1.251 96 D HN 0.551 nan 8.370 nan 0.000 0.460 97 Y N -0.580 119.761 120.300 0.069 0.000 2.764 97 Y HA 0.740 5.293 4.550 0.005 0.000 0.331 97 Y C -1.506 174.444 175.900 0.084 0.000 1.280 97 Y CA -1.404 56.749 58.100 0.090 0.000 1.065 97 Y CB 0.459 38.991 38.460 0.120 0.000 1.319 97 Y HN 0.336 nan 8.280 nan 0.000 0.453 98 A N 0.469 123.511 122.820 0.370 0.000 2.350 98 A HA 0.854 5.176 4.320 0.004 0.000 0.318 98 A C -0.686 177.135 177.584 0.395 0.000 1.132 98 A CA -0.367 51.860 52.037 0.316 0.000 0.811 98 A CB 0.979 20.173 19.000 0.324 0.000 1.313 98 A HN 1.146 nan 8.150 nan 0.000 0.454 99 T N -0.684 114.076 114.554 0.344 0.000 2.807 99 T HA 0.558 4.911 4.350 0.004 0.000 0.279 99 T C -0.834 174.028 174.700 0.270 0.000 0.993 99 T CA -0.474 61.790 62.100 0.274 0.000 0.970 99 T CB 1.033 70.044 68.868 0.239 0.000 0.950 99 T HN 0.950 nan 8.240 nan 0.000 0.441 100 L N 3.943 125.283 121.223 0.195 0.000 2.305 100 L HA 0.722 5.064 4.340 0.004 0.000 0.284 100 L C -1.146 175.752 176.870 0.047 0.000 1.013 100 L CA -0.667 54.286 54.840 0.189 0.000 0.819 100 L CB 1.337 43.503 42.059 0.178 0.000 1.227 100 L HN 0.636 nan 8.230 nan 0.000 0.417 101 V N 6.879 126.800 119.914 0.011 0.000 2.334 101 V HA 0.409 4.532 4.120 0.004 0.000 0.281 101 V C -0.040 175.887 176.094 -0.278 0.000 1.016 101 V CA -0.499 61.684 62.300 -0.194 0.000 0.832 101 V CB 1.288 32.965 31.823 -0.243 0.000 0.999 101 V HN 0.608 nan 8.190 nan 0.000 0.439 102 L N 5.879 126.905 121.223 -0.329 0.000 2.272 102 L HA 0.550 4.892 4.340 0.004 0.000 0.289 102 L C -0.908 175.768 176.870 -0.323 0.000 1.032 102 L CA -0.460 54.239 54.840 -0.235 0.000 0.810 102 L CB 0.816 42.757 42.059 -0.197 0.000 1.205 102 L HN 0.518 nan 8.230 nan 0.000 0.422 103 Y N 2.142 122.416 120.300 -0.042 0.000 2.361 103 Y HA 0.741 5.293 4.550 0.003 0.000 0.332 103 Y C 0.408 176.365 175.900 0.096 0.000 1.101 103 Y CA -0.494 57.626 58.100 0.033 0.000 1.137 103 Y CB 1.963 40.459 38.460 0.061 0.000 1.207 103 Y HN 0.653 nan 8.280 nan 0.000 0.463 104 A N 1.876 124.986 122.820 0.485 0.000 2.602 104 A HA 0.615 4.937 4.320 0.004 0.000 0.290 104 A C -0.434 177.477 177.584 0.545 0.000 1.114 104 A CA -1.001 51.352 52.037 0.526 0.000 0.683 104 A CB 1.561 20.729 19.000 0.280 0.000 1.281 104 A HN 0.787 nan 8.150 nan 0.000 0.416 105 K N -0.291 120.373 120.400 0.439 0.000 2.358 105 K HA 0.218 4.541 4.320 0.004 0.000 0.200 105 K C -0.332 176.519 176.600 0.419 0.000 1.030 105 K CA 0.377 56.860 56.287 0.327 0.000 1.097 105 K CB 0.568 33.160 32.500 0.153 0.000 0.862 105 K HN 0.533 nan 8.250 nan 0.000 0.534 106 R N -0.254 120.445 120.500 0.332 0.000 2.604 106 R HA 0.160 4.503 4.340 0.004 0.000 0.281 106 R C -0.038 176.082 176.300 -0.300 0.000 1.020 106 R CA -0.484 55.657 56.100 0.068 0.000 0.899 106 R CB 0.843 31.179 30.300 0.060 0.000 1.205 106 R HN -0.106 nan 8.270 nan 0.000 0.450 107 F N 3.622 122.945 119.950 -1.046 0.000 2.091 107 F HA -0.233 4.297 4.527 0.005 0.000 0.299 107 F C 2.044 177.640 175.800 -0.340 0.000 1.103 107 F CA 2.101 59.585 58.000 -0.860 0.000 1.228 107 F CB 0.282 38.845 39.000 -0.727 0.000 0.984 107 F HN 0.589 nan 8.300 nan 0.000 0.477 108 E N -0.553 119.516 120.200 -0.219 0.000 2.510 108 E HA -0.189 4.163 4.350 0.004 0.000 0.202 108 E C 0.749 177.257 176.600 -0.154 0.000 1.072 108 E CA 1.069 57.346 56.400 -0.206 0.000 0.883 108 E CB -0.797 28.864 29.700 -0.064 0.000 0.818 108 E HN 0.528 nan 8.360 nan 0.000 0.548 109 D N 0.485 120.820 120.400 -0.110 0.000 2.349 109 D HA 0.198 4.840 4.640 0.004 0.000 0.214 109 D C 0.325 176.782 176.300 0.262 0.000 1.063 109 D CA 0.087 54.116 54.000 0.049 0.000 0.847 109 D CB 0.597 41.440 40.800 0.071 0.000 0.933 109 D HN 0.178 nan 8.370 nan 0.000 0.513 110 L N 1.723 122.926 121.223 -0.033 0.000 2.334 110 L HA 0.393 4.736 4.340 0.004 0.000 0.273 110 L C -2.309 174.188 176.870 -0.622 0.000 1.013 110 L CA -2.037 52.635 54.840 -0.281 0.000 0.816 110 L CB 2.242 44.065 42.059 -0.394 0.000 1.278 110 L HN -0.279 nan 8.230 nan 0.000 0.431 111 P HA 0.189 nan 4.420 nan 0.000 0.282 111 P C -0.746 176.091 177.300 -0.772 0.000 1.262 111 P CA -0.046 62.279 63.100 -1.292 0.000 0.773 111 P CB 0.915 31.569 31.700 -1.744 0.000 0.879 112 I N 5.105 125.317 120.570 -0.597 0.000 2.291 112 I HA 0.172 4.345 4.170 0.004 0.000 0.292 112 I C 0.626 176.478 176.117 -0.441 0.000 1.064 112 I CA -0.646 60.297 61.300 -0.595 0.000 1.269 112 I CB 0.533 38.212 38.000 -0.535 0.000 1.418 112 I HN 0.132 nan 8.210 nan 0.000 0.485 113 I N 7.068 127.423 120.570 -0.358 0.000 2.294 113 I HA 0.082 4.255 4.170 0.004 0.000 0.295 113 I C 1.231 177.256 176.117 -0.153 0.000 1.098 113 I CA 0.016 61.200 61.300 -0.193 0.000 1.277 113 I CB 0.153 38.073 38.000 -0.133 0.000 1.434 113 I HN 0.553 nan 8.210 nan 0.000 0.498 114 H N 5.153 124.181 119.070 -0.070 0.000 2.465 114 H HA 0.216 4.775 4.556 0.004 0.000 0.289 114 H C 0.846 176.140 175.328 -0.057 0.000 1.022 114 H CA 0.533 56.477 56.048 -0.173 0.000 1.340 114 H CB 0.756 30.243 29.762 -0.459 0.000 1.437 114 H HN 0.454 nan 8.280 nan 0.000 0.539 115 R N 0.415 120.945 120.500 0.050 0.000 2.686 115 R HA 0.566 4.908 4.340 0.004 0.000 0.286 115 R C -1.182 175.076 176.300 -0.070 0.000 0.969 115 R CA -0.648 55.437 56.100 -0.024 0.000 0.898 115 R CB 1.749 32.034 30.300 -0.025 0.000 1.183 115 R HN 0.074 nan 8.270 nan 0.000 0.456 116 A N 1.538 124.255 122.820 -0.172 0.000 2.331 116 A HA 0.578 4.901 4.320 0.004 0.000 0.283 116 A C 0.922 178.405 177.584 -0.168 0.000 1.142 116 A CA 0.472 52.451 52.037 -0.096 0.000 0.812 116 A CB 0.832 19.747 19.000 -0.142 0.000 1.074 116 A HN 1.076 nan 8.150 nan 0.000 0.497 117 G N 1.567 110.299 108.800 -0.113 0.000 2.316 117 G HA2 -0.153 3.809 3.960 0.004 0.000 0.203 117 G HA3 -0.153 3.809 3.960 0.004 0.000 0.203 117 G C 0.009 174.858 174.900 -0.084 0.000 0.999 117 G CA 0.144 44.963 45.100 -0.468 0.000 0.649 117 G HN 0.725 nan 8.290 nan 0.000 0.489 118 D N 0.545 120.960 120.400 0.024 0.000 2.363 118 D HA 0.491 5.133 4.640 0.004 0.000 0.240 118 D C 0.759 177.180 176.300 0.200 0.000 1.236 118 D CA 0.334 54.424 54.000 0.149 0.000 0.927 118 D CB 1.044 41.987 40.800 0.238 0.000 1.150 118 D HN 0.334 nan 8.370 nan 0.000 0.458 119 I N 0.835 121.560 120.570 0.259 0.000 2.525 119 I HA 0.394 4.566 4.170 0.004 0.000 0.301 119 I C 0.007 176.261 176.117 0.228 0.000 0.992 119 I CA -0.792 60.665 61.300 0.262 0.000 1.162 119 I CB 1.993 40.174 38.000 0.302 0.000 1.332 119 I HN 0.125 nan 8.210 nan 0.000 0.458 120 I N 5.422 126.078 120.570 0.143 0.000 2.545 120 I HA 0.452 4.625 4.170 0.004 0.000 0.292 120 I C -0.789 175.252 176.117 -0.126 0.000 1.040 120 I CA -0.654 60.662 61.300 0.027 0.000 1.068 120 I CB 1.571 39.560 38.000 -0.019 0.000 1.251 120 I HN 0.604 nan 8.210 nan 0.000 0.424 121 R N 6.926 127.273 120.500 -0.255 0.000 2.343 121 R HA 0.658 5.000 4.340 0.004 0.000 0.320 121 R C -1.917 174.058 176.300 -0.541 0.000 0.956 121 R CA -0.502 55.218 56.100 -0.635 0.000 0.836 121 R CB 1.663 31.484 30.300 -0.798 0.000 1.151 121 R HN 0.528 nan 8.270 nan 0.000 0.450 122 V N 4.334 123.834 119.914 -0.689 0.000 2.513 122 V HA 0.358 4.481 4.120 0.004 0.000 0.299 122 V C -0.522 175.373 176.094 -0.333 0.000 1.035 122 V CA -0.663 61.294 62.300 -0.571 0.000 0.889 122 V CB 1.776 33.107 31.823 -0.821 0.000 0.988 122 V HN 0.833 nan 8.190 nan 0.000 0.440 123 H N 4.214 123.188 119.070 -0.160 0.000 2.505 123 H HA 0.566 5.124 4.556 0.003 0.000 0.338 123 H C -0.327 175.111 175.328 0.183 0.000 1.057 123 H CA -1.002 55.043 56.048 -0.004 0.000 1.202 123 H CB 0.968 30.581 29.762 -0.248 0.000 1.466 123 H HN 0.598 nan 8.280 nan 0.000 0.499 124 R N 1.051 121.921 120.500 0.617 0.000 3.125 124 R HA -0.133 4.209 4.340 0.004 0.000 0.258 124 R C -1.183 175.240 176.300 0.204 0.000 0.968 124 R CA 0.330 56.625 56.100 0.326 0.000 0.656 124 R CB -1.511 28.944 30.300 0.257 0.000 1.251 124 R HN 0.558 nan 8.270 nan 0.000 0.428 125 A N 0.843 123.787 122.820 0.206 0.000 2.337 125 A HA 0.678 5.000 4.320 0.004 0.000 0.329 125 A C 0.511 178.248 177.584 0.255 0.000 1.146 125 A CA -0.194 52.005 52.037 0.269 0.000 0.800 125 A CB 1.263 20.520 19.000 0.428 0.000 1.220 125 A HN 0.337 nan 8.150 nan 0.000 0.472 126 T N 0.549 115.228 114.554 0.208 0.000 2.749 126 T HA 0.531 4.884 4.350 0.004 0.000 0.287 126 T C -0.427 174.322 174.700 0.082 0.000 0.970 126 T CA -0.512 61.664 62.100 0.126 0.000 0.980 126 T CB 0.632 69.549 68.868 0.083 0.000 0.924 126 T HN 0.775 nan 8.240 nan 0.000 0.456 127 L N 4.022 125.233 121.223 -0.019 0.000 2.325 127 L HA 0.802 5.144 4.340 0.004 0.000 0.279 127 L C 0.030 176.794 176.870 -0.175 0.000 1.054 127 L CA -0.316 54.366 54.840 -0.263 0.000 0.804 127 L CB 0.904 42.667 42.059 -0.495 0.000 1.200 127 L HN 1.022 nan 8.230 nan 0.000 0.436 128 R N 3.368 123.756 120.500 -0.188 0.000 2.692 128 R HA 0.546 4.888 4.340 0.004 0.000 0.269 128 R C -1.957 174.304 176.300 -0.066 0.000 1.030 128 R CA -1.042 55.005 56.100 -0.088 0.000 0.882 128 R CB 0.717 31.006 30.300 -0.019 0.000 1.250 128 R HN 0.488 nan 8.270 nan 0.000 0.465 129 L N 2.659 123.867 121.223 -0.025 0.000 2.315 129 L HA 0.309 4.652 4.340 0.004 0.000 0.283 129 L C -1.066 175.857 176.870 0.088 0.000 1.089 129 L CA -0.060 54.780 54.840 0.001 0.000 0.833 129 L CB 0.423 42.468 42.059 -0.024 0.000 1.170 129 L HN 0.549 nan 8.230 nan 0.000 0.442 130 Y N 5.125 125.407 120.300 -0.032 0.000 2.464 130 Y HA 0.313 4.865 4.550 0.003 0.000 0.326 130 Y C 0.483 176.383 175.900 -0.001 0.000 0.969 130 Y CA -1.002 57.096 58.100 -0.003 0.000 1.270 130 Y CB 0.271 38.744 38.460 0.020 0.000 1.103 130 Y HN 0.694 nan 8.280 nan 0.000 0.491 131 N N 4.490 122.973 118.700 -0.362 0.000 2.725 131 N HA -0.218 4.524 4.740 0.004 0.000 0.251 131 N C 0.978 176.401 175.510 -0.144 0.000 1.031 131 N CA 1.636 54.502 53.050 -0.307 0.000 0.720 131 N CB -1.126 37.087 38.487 -0.456 0.000 0.930 131 N HN 1.271 nan 8.380 nan 0.000 0.543 132 G N -1.327 107.418 108.800 -0.093 0.000 2.258 132 G HA2 -0.312 3.650 3.960 0.004 0.000 0.233 132 G HA3 -0.312 3.650 3.960 0.004 0.000 0.233 132 G C -0.134 174.731 174.900 -0.057 0.000 1.006 132 G CA 0.577 45.636 45.100 -0.069 0.000 0.620 132 G HN 0.594 nan 8.290 nan 0.000 0.511 133 Q N 0.061 119.844 119.800 -0.029 0.000 2.348 133 Q HA 0.734 5.076 4.340 0.004 0.000 0.271 133 Q C -0.189 175.808 176.000 -0.004 0.000 1.067 133 Q CA -1.073 54.713 55.803 -0.027 0.000 0.839 133 Q CB 1.499 30.222 28.738 -0.026 0.000 1.354 133 Q HN 0.339 nan 8.270 nan 0.000 0.447 134 R N 1.656 122.130 120.500 -0.043 0.000 2.446 134 R HA -0.017 4.325 4.340 0.004 0.000 0.325 134 R C -0.375 175.867 176.300 -0.097 0.000 0.997 134 R CA 0.167 56.190 56.100 -0.129 0.000 1.010 134 R CB 0.191 30.399 30.300 -0.153 0.000 0.946 134 R HN 0.481 nan 8.270 nan 0.000 0.422 135 Q N 4.325 124.044 119.800 -0.135 0.000 2.394 135 Q HA 0.197 4.539 4.340 0.004 0.000 0.259 135 Q C -1.228 174.705 176.000 -0.112 0.000 1.021 135 Q CA -0.591 55.199 55.803 -0.021 0.000 0.805 135 Q CB 0.629 29.400 28.738 0.055 0.000 1.226 135 Q HN 0.403 nan 8.270 nan 0.000 0.476 136 F N 2.844 122.838 119.950 0.073 0.000 2.424 136 F HA 0.316 4.844 4.527 0.001 0.000 0.356 136 F C 0.549 176.427 175.800 0.131 0.000 1.110 136 F CA -0.390 57.683 58.000 0.122 0.000 1.161 136 F CB 0.684 39.805 39.000 0.201 0.000 1.115 136 F HN 0.379 nan 8.300 nan 0.000 0.507 137 N N 2.436 121.297 118.700 0.269 0.000 2.362 137 N HA 0.688 5.431 4.740 0.004 0.000 0.298 137 N C -1.094 174.556 175.510 0.234 0.000 1.048 137 N CA -0.556 52.641 53.050 0.244 0.000 0.858 137 N CB 2.157 40.776 38.487 0.221 0.000 1.218 137 N HN 0.606 nan 8.380 nan 0.000 0.488 138 A N 2.063 125.011 122.820 0.213 0.000 2.385 138 A HA 0.374 4.696 4.320 0.004 0.000 0.290 138 A C -0.740 176.891 177.584 0.078 0.000 1.094 138 A CA -0.827 51.296 52.037 0.143 0.000 0.729 138 A CB 0.490 19.566 19.000 0.127 0.000 1.194 138 A HN 0.502 nan 8.150 nan 0.000 0.442 139 N N 2.782 121.444 118.700 -0.063 0.000 2.807 139 N HA 0.164 4.906 4.740 0.004 0.000 0.259 139 N C 1.357 176.627 175.510 -0.401 0.000 1.149 139 N CA -0.098 52.661 53.050 -0.485 0.000 1.042 139 N CB 1.153 39.233 38.487 -0.678 0.000 1.367 139 N HN 0.409 nan 8.380 nan 0.000 0.516 140 V N 1.114 120.898 119.914 -0.215 0.000 2.568 140 V HA -0.246 3.876 4.120 0.004 0.000 0.253 140 V C 1.497 177.606 176.094 0.025 0.000 1.072 140 V CA 1.384 63.668 62.300 -0.027 0.000 1.084 140 V CB -0.938 30.953 31.823 0.114 0.000 0.676 140 V HN 0.583 nan 8.190 nan 0.000 0.469 141 F N -1.545 118.513 119.950 0.180 0.000 2.716 141 F HA 0.273 4.803 4.527 0.005 0.000 0.301 141 F C 1.190 177.123 175.800 0.223 0.000 1.210 141 F CA -0.252 57.846 58.000 0.164 0.000 1.422 141 F CB -0.980 38.110 39.000 0.151 0.000 1.073 141 F HN 0.209 nan 8.300 nan 0.000 0.525 142 Y N 0.981 121.356 120.300 0.124 0.000 3.141 142 Y HA 0.216 4.768 4.550 0.003 0.000 0.143 142 Y C 1.801 177.741 175.900 0.066 0.000 0.894 142 Y CA 0.852 59.035 58.100 0.139 0.000 1.894 142 Y CB -0.081 38.444 38.460 0.109 0.000 1.324 142 Y HN -0.054 nan 8.280 nan 0.000 0.280 143 S N -0.768 114.760 115.700 -0.286 0.000 2.679 143 S HA 0.373 4.845 4.470 0.004 0.000 0.258 143 S C 0.243 174.793 174.600 -0.083 0.000 1.068 143 S CA -0.015 57.984 58.200 -0.335 0.000 1.115 143 S CB -0.045 62.831 63.200 -0.540 0.000 1.078 143 S HN 0.161 nan 8.310 nan 0.000 0.603 144 S N 2.556 118.250 115.700 -0.009 0.000 2.614 144 S HA 0.720 5.193 4.470 0.004 0.000 0.265 144 S C 0.064 174.664 174.600 0.001 0.000 1.303 144 S CA -0.032 58.192 58.200 0.040 0.000 1.000 144 S CB 1.147 64.384 63.200 0.062 0.000 0.935 144 S HN 0.880 nan 8.310 nan 0.000 0.551 145 S N 0.803 116.500 115.700 -0.004 0.000 2.565 145 S HA 0.735 5.207 4.470 0.004 0.000 0.269 145 S C -1.604 172.901 174.600 -0.158 0.000 1.153 145 S CA -1.135 56.976 58.200 -0.148 0.000 0.835 145 S CB 1.121 64.211 63.200 -0.182 0.000 1.122 145 S HN 0.925 nan 8.310 nan 0.000 0.462 146 W N 0.311 121.484 121.300 -0.213 0.000 2.992 146 W HA 0.882 5.544 4.660 0.003 0.000 0.342 146 W C -1.234 175.112 176.519 -0.288 0.000 1.176 146 W CA -1.144 56.027 57.345 -0.289 0.000 1.118 146 W CB 1.286 30.596 29.460 -0.249 0.000 1.457 146 W HN 1.293 nan 8.180 nan 0.000 0.573 147 A N 2.057 124.894 122.820 0.028 0.000 2.517 147 A HA 0.680 5.003 4.320 0.004 0.000 0.297 147 A C -1.859 175.579 177.584 -0.244 0.000 1.050 147 A CA -0.855 51.077 52.037 -0.176 0.000 0.694 147 A CB 1.436 20.208 19.000 -0.380 0.000 1.277 147 A HN 0.641 nan 8.150 nan 0.000 0.400 148 L N 1.645 122.566 121.223 -0.503 0.000 2.317 148 L HA 0.666 5.008 4.340 0.004 0.000 0.281 148 L C -1.297 174.976 176.870 -0.995 0.000 1.024 148 L CA -0.370 54.050 54.840 -0.701 0.000 0.810 148 L CB 1.394 42.808 42.059 -1.075 0.000 1.240 148 L HN 0.694 nan 8.230 nan 0.000 0.427 149 F N 0.583 120.451 119.950 -0.138 0.000 2.518 149 F HA 0.250 4.780 4.527 0.005 0.000 0.323 149 F C 0.568 176.574 175.800 0.344 0.000 1.129 149 F CA -0.597 57.468 58.000 0.107 0.000 0.920 149 F CB 2.111 41.167 39.000 0.094 0.000 1.160 149 F HN 0.308 nan 8.300 nan 0.000 0.440 150 S N 1.742 117.810 115.700 0.612 0.000 2.498 150 S HA 0.073 4.546 4.470 0.004 0.000 0.281 150 S C 1.120 175.857 174.600 0.228 0.000 1.265 150 S CA -0.189 58.229 58.200 0.363 0.000 1.071 150 S CB 0.592 63.898 63.200 0.176 0.000 0.894 150 S HN 0.773 nan 8.310 nan 0.000 0.491 151 T N 4.413 119.061 114.554 0.156 0.000 2.857 151 T HA -0.025 4.328 4.350 0.004 0.000 0.266 151 T C 0.541 175.275 174.700 0.056 0.000 1.048 151 T CA 0.970 63.130 62.100 0.099 0.000 1.139 151 T CB -0.193 68.702 68.868 0.044 0.000 0.874 151 T HN 0.621 nan 8.240 nan 0.000 0.455 152 D N 0.543 120.958 120.400 0.024 0.000 2.411 152 D HA 0.199 4.841 4.640 0.004 0.000 0.251 152 D C 1.301 177.613 176.300 0.020 0.000 1.201 152 D CA -0.463 53.541 54.000 0.007 0.000 0.996 152 D CB 0.690 41.478 40.800 -0.020 0.000 1.101 152 D HN -0.127 nan 8.370 nan 0.000 0.504 153 K N 0.505 120.913 120.400 0.012 0.000 2.044 153 K HA -0.117 4.206 4.320 0.004 0.000 0.210 153 K C 0.670 177.277 176.600 0.013 0.000 1.049 153 K CA 1.402 57.699 56.287 0.018 0.000 0.927 153 K CB -0.101 32.404 32.500 0.009 0.000 0.713 153 K HN 0.347 nan 8.250 nan 0.000 0.443 154 R N 0.476 120.967 120.500 -0.016 0.000 2.778 154 R HA 0.237 4.579 4.340 0.004 0.000 0.277 154 R C -0.058 176.174 176.300 -0.114 0.000 0.977 154 R CA -0.434 55.640 56.100 -0.044 0.000 0.950 154 R CB 1.809 32.083 30.300 -0.044 0.000 1.165 154 R HN 0.082 nan 8.270 nan 0.000 0.474 155 S N 0.086 115.660 115.700 -0.211 0.000 2.632 155 S HA 0.085 4.558 4.470 0.004 0.000 0.267 155 S C 1.437 175.837 174.600 -0.333 0.000 1.276 155 S CA -0.888 57.027 58.200 -0.475 0.000 0.998 155 S CB 1.221 63.841 63.200 -0.967 0.000 0.953 155 S HN 0.331 nan 8.310 nan 0.000 0.547 156 V N 2.129 121.838 119.914 -0.343 0.000 2.250 156 V HA -0.259 3.863 4.120 0.004 0.000 0.253 156 V C 2.804 178.795 176.094 -0.171 0.000 1.065 156 V CA 2.759 64.939 62.300 -0.199 0.000 1.039 156 V CB -1.883 29.832 31.823 -0.181 0.000 0.647 156 V HN 1.055 nan 8.190 nan 0.000 0.446 157 T N -0.699 113.740 114.554 -0.190 0.000 2.622 157 T HA -0.325 4.028 4.350 0.004 0.000 0.266 157 T C 1.918 176.568 174.700 -0.083 0.000 1.047 157 T CA 2.042 64.077 62.100 -0.109 0.000 1.159 157 T CB -0.382 68.450 68.868 -0.061 0.000 0.863 157 T HN 0.556 nan 8.240 nan 0.000 0.422 158 Q N 0.513 120.254 119.800 -0.099 0.000 2.197 158 Q HA -0.158 4.184 4.340 0.004 0.000 0.207 158 Q C 2.405 178.374 176.000 -0.052 0.000 0.984 158 Q CA 1.419 57.186 55.803 -0.060 0.000 0.869 158 Q CB -0.153 28.550 28.738 -0.057 0.000 0.906 158 Q HN 0.620 nan 8.270 nan 0.000 0.426 159 E N 0.241 120.400 120.200 -0.069 0.000 2.072 159 E HA -0.163 4.189 4.350 0.004 0.000 0.191 159 E C 1.893 178.471 176.600 -0.035 0.000 0.985 159 E CA 0.869 57.240 56.400 -0.049 0.000 0.801 159 E CB -0.007 29.660 29.700 -0.054 0.000 0.750 159 E HN 0.372 nan 8.360 nan 0.000 0.452 160 I N 1.464 122.010 120.570 -0.041 0.000 2.252 160 I HA -0.234 3.938 4.170 0.004 0.000 0.245 160 I C 1.330 177.436 176.117 -0.018 0.000 1.102 160 I CA 0.832 62.115 61.300 -0.027 0.000 1.385 160 I CB -0.167 37.814 38.000 -0.033 0.000 1.064 160 I HN 0.056 nan 8.210 nan 0.000 0.414 161 N N 0.751 119.439 118.700 -0.020 0.000 2.336 161 N HA -0.059 4.683 4.740 0.004 0.000 0.189 161 N C 0.445 175.950 175.510 -0.009 0.000 1.113 161 N CA 0.244 53.287 53.050 -0.011 0.000 0.858 161 N CB -0.296 38.185 38.487 -0.009 0.000 0.970 161 N HN 0.211 nan 8.380 nan 0.000 0.471 162 N N 0.733 119.425 118.700 -0.013 0.000 2.741 162 N HA -0.215 4.527 4.740 0.004 0.000 0.250 162 N C -0.994 174.512 175.510 -0.007 0.000 1.115 162 N CA 0.543 53.587 53.050 -0.010 0.000 0.724 162 N CB -1.350 37.133 38.487 -0.005 0.000 1.090 162 N HN 0.451 nan 8.380 nan 0.000 0.558 163 Q N 0.097 119.892 119.800 -0.009 0.000 2.260 163 Q HA 0.299 4.641 4.340 0.004 0.000 0.242 163 Q C -0.538 175.461 176.000 -0.001 0.000 0.932 163 Q CA -0.328 55.474 55.803 -0.003 0.000 0.891 163 Q CB 0.898 29.636 28.738 -0.001 0.000 1.222 163 Q HN 0.224 nan 8.270 nan 0.000 0.453 164 D N 0.523 120.927 120.400 0.007 0.000 2.181 164 D HA 0.339 4.982 4.640 0.004 0.000 0.248 164 D C -0.669 175.644 176.300 0.022 0.000 1.020 164 D CA -0.273 53.734 54.000 0.012 0.000 0.891 164 D CB 1.504 42.312 40.800 0.013 0.000 1.187 164 D HN 0.602 nan 8.370 nan 0.000 0.443 165 A N 1.558 124.396 122.820 0.030 0.000 2.462 165 A HA 0.116 4.438 4.320 0.004 0.000 0.243 165 A C 1.471 179.087 177.584 0.052 0.000 1.076 165 A CA -0.384 51.684 52.037 0.051 0.000 0.773 165 A CB 0.491 19.531 19.000 0.067 0.000 1.010 165 A HN 0.460 nan 8.150 nan 0.000 0.493 166 V N 1.745 121.696 119.914 0.061 0.000 2.407 166 V HA -0.071 4.051 4.120 0.004 0.000 0.248 166 V C 1.173 177.298 176.094 0.053 0.000 1.055 166 V CA 2.217 64.549 62.300 0.053 0.000 1.049 166 V CB -1.299 30.558 31.823 0.057 0.000 0.662 166 V HN 1.280 nan 8.190 nan 0.000 0.455 167 S N -2.506 113.235 115.700 0.068 0.000 2.645 167 S HA 0.214 4.687 4.470 0.004 0.000 0.268 167 S C -0.853 173.801 174.600 0.091 0.000 1.110 167 S CA -0.577 57.662 58.200 0.066 0.000 0.823 167 S CB 1.100 64.335 63.200 0.057 0.000 1.091 167 S HN 0.106 nan 8.310 nan 0.000 0.466 168 D N 1.316 121.763 120.400 0.079 0.000 2.323 168 D HA 0.171 4.813 4.640 0.004 0.000 0.239 168 D C 1.236 177.603 176.300 0.113 0.000 1.129 168 D CA 1.136 55.193 54.000 0.095 0.000 0.865 168 D CB -0.002 40.833 40.800 0.059 0.000 0.913 168 D HN 0.765 nan 8.370 nan 0.000 0.517 169 T N -4.225 110.409 114.554 0.132 0.000 3.144 169 T HA 0.107 4.460 4.350 0.004 0.000 0.290 169 T C 0.596 175.453 174.700 0.262 0.000 0.966 169 T CA -0.321 61.871 62.100 0.154 0.000 0.907 169 T CB 0.326 69.233 68.868 0.065 0.000 1.152 169 T HN -0.244 nan 8.240 nan 0.000 0.532 170 T N 4.901 119.590 114.554 0.225 0.000 2.767 170 T HA 0.535 4.887 4.350 0.004 0.000 0.288 170 T C -2.776 171.974 174.700 0.083 0.000 0.963 170 T CA -1.132 61.056 62.100 0.148 0.000 1.019 170 T CB 1.373 70.299 68.868 0.097 0.000 0.923 170 T HN 0.087 nan 8.240 nan 0.000 0.468 171 P HA 0.173 nan 4.420 nan 0.000 0.276 171 P C 0.357 177.556 177.300 -0.170 0.000 1.230 171 P CA -0.555 62.188 63.100 -0.595 0.000 0.776 171 P CB 0.249 31.495 31.700 -0.756 0.000 0.888 172 F N 0.272 120.144 119.950 -0.130 0.000 2.797 172 F HA 0.399 4.929 4.527 0.004 0.000 0.302 172 F C 0.410 176.188 175.800 -0.037 0.000 1.130 172 F CA -0.378 57.599 58.000 -0.039 0.000 1.387 172 F CB -0.036 38.950 39.000 -0.023 0.000 1.107 172 F HN 0.218 nan 8.300 nan 0.000 0.577 173 S N 0.298 115.796 115.700 -0.337 0.000 2.579 173 S HA 0.577 5.050 4.470 0.004 0.000 0.290 173 S C -1.464 172.994 174.600 -0.236 0.000 1.123 173 S CA -0.904 57.141 58.200 -0.259 0.000 0.894 173 S CB 0.222 63.352 63.200 -0.117 0.000 1.095 173 S HN 0.530 nan 8.310 nan 0.000 0.450 174 F N 0.954 120.612 119.950 -0.487 0.000 2.678 174 F HA 0.778 5.308 4.527 0.004 0.000 0.308 174 F C -0.228 174.849 175.800 -1.205 0.000 1.118 174 F CA -0.756 56.688 58.000 -0.927 0.000 0.959 174 F CB 0.732 39.353 39.000 -0.631 0.000 1.305 174 F HN 0.528 nan 8.300 nan 0.000 0.443 175 S N 1.165 115.912 115.700 -1.589 0.000 2.614 175 S HA 0.671 5.143 4.470 0.004 0.000 0.265 175 S C 0.080 174.411 174.600 -0.447 0.000 1.303 175 S CA 0.005 57.539 58.200 -1.109 0.000 1.000 175 S CB 0.910 63.355 63.200 -1.257 0.000 0.935 175 S HN 2.531 nan 8.310 nan 0.000 0.551 176 S N 0.609 116.133 115.700 -0.294 0.000 3.849 176 S HA -0.197 4.276 4.470 0.004 0.000 0.654 176 S C 0.249 174.803 174.600 -0.076 0.000 1.808 176 S CA 0.570 58.694 58.200 -0.128 0.000 1.951 176 S CB -1.389 61.768 63.200 -0.072 0.000 0.330 176 S HN 0.953 nan 8.310 nan 0.000 1.627 177 K N 0.534 120.913 120.400 -0.036 0.000 2.365 177 K HA 0.130 4.452 4.320 0.004 0.000 0.197 177 K C 0.755 177.201 176.600 -0.256 0.000 1.042 177 K CA 1.063 57.267 56.287 -0.139 0.000 0.987 177 K CB -0.093 32.314 32.500 -0.155 0.000 0.779 177 K HN 0.584 nan 8.250 nan 0.000 0.484 178 H N -1.281 117.854 119.070 0.108 0.000 2.865 178 H HA 0.587 5.145 4.556 0.004 0.000 0.372 178 H C -1.232 173.916 175.328 -0.300 0.000 1.173 178 H CA -0.951 55.067 56.048 -0.050 0.000 1.147 178 H CB 2.281 32.001 29.762 -0.070 0.000 1.805 178 H HN -0.015 nan 8.280 nan 0.000 0.553 179 A N 1.356 123.889 122.820 -0.479 0.000 2.459 179 A HA 0.558 4.881 4.320 0.004 0.000 0.296 179 A C -0.865 176.517 177.584 -0.338 0.000 1.039 179 A CA -0.651 51.029 52.037 -0.595 0.000 0.698 179 A CB 1.458 19.700 19.000 -1.263 0.000 1.261 179 A HN 0.560 nan 8.150 nan 0.000 0.405 180 T N 2.146 116.594 114.554 -0.177 0.000 2.812 180 T HA 0.566 4.919 4.350 0.004 0.000 0.282 180 T C -0.601 174.089 174.700 -0.017 0.000 0.990 180 T CA -0.027 62.027 62.100 -0.077 0.000 0.960 180 T CB 0.795 69.650 68.868 -0.022 0.000 0.948 180 T HN 0.399 nan 8.240 nan 0.000 0.438 181 I N 3.339 123.912 120.570 0.005 0.000 2.412 181 I HA 0.223 4.396 4.170 0.004 0.000 0.279 181 I C 0.501 176.641 176.117 0.040 0.000 1.063 181 I CA -0.639 60.690 61.300 0.048 0.000 1.193 181 I CB 0.644 38.686 38.000 0.070 0.000 1.370 181 I HN 0.419 nan 8.210 nan 0.000 0.479 182 E N 4.824 125.063 120.200 0.065 0.000 2.418 182 E HA 0.047 4.399 4.350 0.004 0.000 0.261 182 E C 1.102 177.722 176.600 0.033 0.000 1.070 182 E CA -0.074 56.362 56.400 0.059 0.000 0.931 182 E CB 0.812 30.573 29.700 0.101 0.000 0.954 182 E HN 0.284 nan 8.360 nan 0.000 0.439 183 K N 1.983 122.396 120.400 0.021 0.000 2.152 183 K HA -0.160 4.162 4.320 0.004 0.000 0.206 183 K C 1.280 177.878 176.600 -0.005 0.000 1.048 183 K CA 1.053 57.343 56.287 0.004 0.000 0.933 183 K CB -0.199 32.304 32.500 0.005 0.000 0.721 183 K HN 0.529 nan 8.250 nan 0.000 0.447 184 N N 0.509 119.218 118.700 0.014 0.000 2.550 184 N HA -0.132 4.610 4.740 0.004 0.000 0.186 184 N C 0.957 176.453 175.510 -0.022 0.000 1.110 184 N CA 0.753 53.808 53.050 0.009 0.000 0.912 184 N CB 0.055 38.567 38.487 0.043 0.000 0.968 184 N HN 0.356 nan 8.380 nan 0.000 0.448 185 E N 0.712 120.887 120.200 -0.041 0.000 2.140 185 E HA 0.123 4.476 4.350 0.004 0.000 0.191 185 E C 1.948 178.400 176.600 -0.246 0.000 0.973 185 E CA 0.168 56.472 56.400 -0.158 0.000 0.829 185 E CB 0.025 29.663 29.700 -0.104 0.000 0.781 185 E HN 0.295 nan 8.360 nan 0.000 0.466 186 I N 2.087 122.565 120.570 -0.154 0.000 2.285 186 I HA -0.373 3.799 4.170 0.004 0.000 0.253 186 I C 2.605 178.616 176.117 -0.176 0.000 1.104 186 I CA 1.572 62.782 61.300 -0.151 0.000 1.372 186 I CB -0.705 37.248 38.000 -0.080 0.000 1.057 186 I HN 0.154 nan 8.210 nan 0.000 0.431 187 S N 1.180 116.781 115.700 -0.164 0.000 2.357 187 S HA -0.078 4.394 4.470 0.004 0.000 0.221 187 S C 1.970 176.434 174.600 -0.227 0.000 1.031 187 S CA 0.773 58.883 58.200 -0.151 0.000 0.982 187 S CB -0.795 62.343 63.200 -0.105 0.000 0.853 187 S HN 0.434 nan 8.310 nan 0.000 0.458 188 I N 1.240 121.605 120.570 -0.342 0.000 2.208 188 I HA -0.152 4.020 4.170 0.004 0.000 0.245 188 I C 2.576 178.331 176.117 -0.603 0.000 1.097 188 I CA 1.173 62.170 61.300 -0.503 0.000 1.363 188 I CB -0.479 37.053 38.000 -0.779 0.000 1.051 188 I HN 0.272 nan 8.210 nan 0.000 0.413 189 L N 0.574 121.393 121.223 -0.673 0.000 2.027 189 L HA -0.214 4.128 4.340 0.004 0.000 0.206 189 L C 2.578 179.300 176.870 -0.247 0.000 1.074 189 L CA 1.844 56.368 54.840 -0.527 0.000 0.745 189 L CB -0.696 41.048 42.059 -0.526 0.000 0.898 189 L HN 0.209 nan 8.230 nan 0.000 0.433 190 Q N -0.680 119.006 119.800 -0.190 0.000 2.050 190 Q HA -0.187 4.155 4.340 0.004 0.000 0.202 190 Q C 2.025 177.995 176.000 -0.050 0.000 0.980 190 Q CA 1.574 57.324 55.803 -0.089 0.000 0.840 190 Q CB -0.300 28.395 28.738 -0.071 0.000 0.898 190 Q HN 0.595 nan 8.270 nan 0.000 0.424 191 N N 1.006 119.661 118.700 -0.076 0.000 2.058 191 N HA -0.154 4.589 4.740 0.004 0.000 0.191 191 N C 1.856 177.388 175.510 0.037 0.000 1.037 191 N CA 0.863 53.900 53.050 -0.023 0.000 0.848 191 N CB -0.380 38.075 38.487 -0.053 0.000 1.021 191 N HN 0.127 nan 8.380 nan 0.000 0.422 192 L N 1.859 123.069 121.223 -0.021 0.000 2.127 192 L HA -0.083 4.260 4.340 0.004 0.000 0.211 192 L C 2.330 179.319 176.870 0.199 0.000 1.089 192 L CA 1.476 56.358 54.840 0.070 0.000 0.757 192 L CB -0.394 41.646 42.059 -0.031 0.000 0.899 192 L HN 0.054 nan 8.230 nan 0.000 0.434 193 R N -0.620 119.942 120.500 0.104 0.000 2.081 193 R HA -0.182 4.160 4.340 0.004 0.000 0.235 193 R C 2.422 178.804 176.300 0.136 0.000 1.131 193 R CA 1.610 57.782 56.100 0.120 0.000 0.960 193 R CB -0.154 30.183 30.300 0.062 0.000 0.856 193 R HN 0.357 nan 8.270 nan 0.000 0.436 194 K N -0.574 119.900 120.400 0.123 0.000 2.062 194 K HA -0.198 4.125 4.320 0.004 0.000 0.205 194 K C 1.858 178.549 176.600 0.150 0.000 1.051 194 K CA 1.461 57.814 56.287 0.109 0.000 0.941 194 K CB -0.285 32.267 32.500 0.086 0.000 0.719 194 K HN 0.235 nan 8.250 nan 0.000 0.440 195 W N 1.557 122.876 121.300 0.031 0.000 2.338 195 W HA -0.271 4.392 4.660 0.005 0.000 0.304 195 W C 1.874 178.465 176.519 0.120 0.000 1.212 195 W CA 2.503 59.868 57.345 0.034 0.000 1.264 195 W CB -0.365 29.080 29.460 -0.026 0.000 1.142 195 W HN 0.175 nan 8.180 nan 0.000 0.512 196 A N 0.913 123.909 122.820 0.294 0.000 1.851 196 A HA -0.303 4.020 4.320 0.004 0.000 0.216 196 A C 1.989 179.662 177.584 0.150 0.000 1.195 196 A CA 2.150 54.345 52.037 0.263 0.000 0.622 196 A CB -1.259 17.938 19.000 0.328 0.000 0.831 196 A HN 0.462 nan 8.150 nan 0.000 0.444 197 N N -0.182 118.568 118.700 0.083 0.000 2.043 197 N HA -0.204 4.538 4.740 0.004 0.000 0.193 197 N C 1.952 177.474 175.510 0.021 0.000 1.037 197 N CA 1.802 54.883 53.050 0.053 0.000 0.851 197 N CB -0.600 37.906 38.487 0.030 0.000 1.027 197 N HN 0.666 nan 8.380 nan 0.000 0.422 198 Q N -0.471 119.305 119.800 -0.040 0.000 2.112 198 Q HA -0.209 4.134 4.340 0.004 0.000 0.206 198 Q C 1.897 177.842 176.000 -0.092 0.000 0.987 198 Q CA 1.444 57.204 55.803 -0.073 0.000 0.858 198 Q CB -0.277 28.403 28.738 -0.097 0.000 0.905 198 Q HN 0.452 nan 8.270 nan 0.000 0.420 199 Y N 0.287 120.327 120.300 -0.433 0.000 2.089 199 Y HA -0.246 4.308 4.550 0.006 0.000 0.282 199 Y C 1.772 177.588 175.900 -0.139 0.000 1.139 199 Y CA 1.463 59.257 58.100 -0.509 0.000 1.123 199 Y CB -0.658 37.053 38.460 -1.250 0.000 0.980 199 Y HN 0.011 nan 8.280 nan 0.000 0.493 200 F N 0.430 120.179 119.950 -0.334 0.000 2.333 200 F HA -0.175 4.354 4.527 0.004 0.000 0.300 200 F C 2.768 178.452 175.800 -0.193 0.000 1.083 200 F CA 1.638 59.456 58.000 -0.303 0.000 1.395 200 F CB -0.615 38.319 39.000 -0.110 0.000 1.056 200 F HN 0.249 nan 8.300 nan 0.000 0.529 201 S N -2.523 113.180 115.700 0.006 0.000 2.478 201 S HA -0.025 4.447 4.470 0.004 0.000 0.222 201 S C 1.861 176.398 174.600 -0.106 0.000 1.008 201 S CA 0.842 59.020 58.200 -0.037 0.000 0.928 201 S CB -0.279 62.908 63.200 -0.021 0.000 0.781 201 S HN 0.152 nan 8.310 nan 0.000 0.518 202 S N -0.016 115.604 115.700 -0.133 0.000 2.486 202 S HA 0.381 4.853 4.470 0.004 0.000 0.220 202 S C -0.390 173.887 174.600 -0.538 0.000 1.011 202 S CA -0.050 57.976 58.200 -0.290 0.000 0.921 202 S CB -0.088 62.964 63.200 -0.246 0.000 0.785 202 S HN 0.624 nan 8.310 nan 0.000 0.517 203 Y N -0.359 119.800 120.300 -0.235 0.000 2.665 203 Y HA 0.427 4.979 4.550 0.004 0.000 0.336 203 Y C 1.377 177.089 175.900 -0.314 0.000 1.085 203 Y CA -1.051 56.905 58.100 -0.239 0.000 1.096 203 Y CB 0.839 39.151 38.460 -0.248 0.000 1.301 203 Y HN -0.203 nan 8.280 nan 0.000 0.493 204 S N -0.599 115.073 115.700 -0.046 0.000 2.414 204 S HA -0.092 4.380 4.470 0.004 0.000 0.227 204 S C 1.436 175.911 174.600 -0.209 0.000 1.022 204 S CA 1.120 59.255 58.200 -0.108 0.000 0.958 204 S CB -0.131 63.067 63.200 -0.003 0.000 0.797 204 S HN 0.665 nan 8.310 nan 0.000 0.493 205 V N -0.032 119.716 119.914 -0.276 0.000 0.449 205 V HA -0.247 3.875 4.120 0.004 0.000 0.092 205 V C 0.087 176.163 176.094 -0.030 0.000 2.531 205 V CA 1.623 63.695 62.300 -0.379 0.000 3.708 205 V CB -0.964 30.288 31.823 -0.953 0.000 0.981 205 V HN 0.470 nan 8.190 nan 0.000 1.031 206 I N 2.521 123.123 120.570 0.053 0.000 2.395 206 I HA 0.344 4.516 4.170 0.004 0.000 0.282 206 I C 0.880 177.142 176.117 0.242 0.000 1.107 206 I CA 0.216 61.624 61.300 0.181 0.000 1.210 206 I CB 0.221 38.367 38.000 0.242 0.000 1.456 206 I HN 0.466 nan 8.210 nan 0.000 0.504 207 S N 2.709 118.539 115.700 0.217 0.000 2.587 207 S HA 0.027 4.499 4.470 0.004 0.000 0.260 207 S C 1.573 176.308 174.600 0.224 0.000 1.353 207 S CA -0.100 58.221 58.200 0.201 0.000 0.995 207 S CB 0.519 63.807 63.200 0.147 0.000 0.912 207 S HN 0.693 nan 8.310 nan 0.000 0.568 208 S N 0.496 116.229 115.700 0.056 0.000 2.442 208 S HA -0.179 4.293 4.470 0.004 0.000 0.236 208 S C 1.190 175.616 174.600 -0.289 0.000 1.007 208 S CA 1.133 59.177 58.200 -0.261 0.000 0.965 208 S CB -0.685 62.413 63.200 -0.170 0.000 0.773 208 S HN 0.881 nan 8.310 nan 0.000 0.504 209 D N 0.818 121.176 120.400 -0.070 0.000 2.349 209 D HA 0.011 4.653 4.640 0.004 0.000 0.224 209 D C 1.447 177.772 176.300 0.041 0.000 1.029 209 D CA 0.238 54.223 54.000 -0.025 0.000 0.879 209 D CB -0.246 40.571 40.800 0.030 0.000 0.906 209 D HN 0.497 nan 8.370 nan 0.000 0.528 210 M N -0.359 119.302 119.600 0.102 0.000 2.428 210 M HA 0.155 4.637 4.480 0.004 0.000 0.239 210 M C -0.389 176.089 176.300 0.296 0.000 1.121 210 M CA -0.040 55.386 55.300 0.209 0.000 1.019 210 M CB 0.217 32.971 32.600 0.256 0.000 1.485 210 M HN 0.039 nan 8.290 nan 0.000 0.484 211 Y N -3.290 117.063 120.300 0.089 0.000 2.655 211 Y HA 0.689 5.241 4.550 0.003 0.000 0.336 211 Y C -0.854 175.108 175.900 0.103 0.000 1.154 211 Y CA -1.392 56.770 58.100 0.103 0.000 1.055 211 Y CB 0.751 39.267 38.460 0.094 0.000 1.295 211 Y HN -0.303 nan 8.280 nan 0.000 0.465 212 T N 1.666 116.375 114.554 0.258 0.000 2.888 212 T HA 0.729 5.082 4.350 0.004 0.000 0.284 212 T C -0.231 174.550 174.700 0.135 0.000 1.017 212 T CA -0.404 61.758 62.100 0.102 0.000 1.022 212 T CB 1.413 70.323 68.868 0.071 0.000 1.013 212 T HN 0.929 nan 8.240 nan 0.000 0.465 213 A N 2.324 125.153 122.820 0.016 0.000 2.450 213 A HA 0.415 4.737 4.320 0.004 0.000 0.255 213 A C 1.419 179.014 177.584 0.018 0.000 1.096 213 A CA -0.415 51.652 52.037 0.050 0.000 0.778 213 A CB -0.254 18.751 19.000 0.008 0.000 1.031 213 A HN 0.986 nan 8.150 nan 0.000 0.494 214 L N 1.711 122.972 121.223 0.063 0.000 2.187 214 L HA -0.196 4.146 4.340 0.004 0.000 0.213 214 L C 2.024 178.977 176.870 0.139 0.000 1.100 214 L CA 1.424 56.279 54.840 0.025 0.000 0.765 214 L CB -0.455 41.668 42.059 0.107 0.000 0.904 214 L HN 0.948 nan 8.230 nan 0.000 0.437 215 N N -0.749 118.027 118.700 0.125 0.000 2.521 215 N HA -0.113 4.630 4.740 0.004 0.000 0.188 215 N C 0.992 176.523 175.510 0.036 0.000 1.146 215 N CA 0.599 53.724 53.050 0.125 0.000 0.893 215 N CB 0.060 38.600 38.487 0.088 0.000 0.975 215 N HN 0.245 nan 8.380 nan 0.000 0.451 216 K N -0.607 119.771 120.400 -0.038 0.000 2.477 216 K HA 0.347 4.670 4.320 0.004 0.000 0.208 216 K C 1.392 177.841 176.600 -0.252 0.000 1.117 216 K CA 0.381 56.596 56.287 -0.119 0.000 1.039 216 K CB 0.360 32.793 32.500 -0.112 0.000 0.937 216 K HN 0.144 nan 8.250 nan 0.000 0.570 217 A N 1.576 124.213 122.820 -0.305 0.000 1.986 217 A HA -0.255 4.068 4.320 0.004 0.000 0.220 217 A C 2.158 179.433 177.584 -0.516 0.000 1.171 217 A CA 1.837 53.491 52.037 -0.638 0.000 0.640 217 A CB -0.386 18.328 19.000 -0.476 0.000 0.811 217 A HN 0.406 nan 8.150 nan 0.000 0.451 218 Q N -1.060 118.469 119.800 -0.452 0.000 2.369 218 Q HA 0.075 4.417 4.340 0.004 0.000 0.206 218 Q C 1.856 177.612 176.000 -0.408 0.000 0.963 218 Q CA 0.907 56.252 55.803 -0.762 0.000 0.894 218 Q CB -0.238 28.003 28.738 -0.828 0.000 0.965 218 Q HN 0.647 nan 8.270 nan 0.000 0.475 219 A N -0.129 122.515 122.820 -0.293 0.000 2.123 219 A HA 0.016 4.338 4.320 0.004 0.000 0.214 219 A C 0.685 178.170 177.584 -0.164 0.000 1.152 219 A CA 0.027 51.950 52.037 -0.192 0.000 0.728 219 A CB 0.125 19.036 19.000 -0.148 0.000 0.814 219 A HN 0.269 nan 8.150 nan 0.000 0.464 220 Q N -0.009 119.657 119.800 -0.224 0.000 2.364 220 Q HA 0.083 4.425 4.340 0.004 0.000 0.267 220 Q C 0.595 176.573 176.000 -0.036 0.000 0.999 220 Q CA 0.243 55.959 55.803 -0.145 0.000 0.886 220 Q CB 1.136 29.727 28.738 -0.246 0.000 1.243 220 Q HN 0.511 nan 8.270 nan 0.000 0.415 221 K N 0.741 121.148 120.400 0.012 0.000 2.116 221 K HA -0.010 4.312 4.320 0.004 0.000 0.203 221 K C 0.877 177.529 176.600 0.087 0.000 1.052 221 K CA 1.145 57.457 56.287 0.041 0.000 0.952 221 K CB 0.279 32.801 32.500 0.036 0.000 0.729 221 K HN 0.709 nan 8.250 nan 0.000 0.446 222 G N 0.124 109.000 108.800 0.126 0.000 3.253 222 G HA2 0.084 4.046 3.960 0.004 0.000 0.175 222 G HA3 0.084 4.046 3.960 0.004 0.000 0.175 222 G C -1.375 173.687 174.900 0.270 0.000 1.098 222 G CA -0.316 44.884 45.100 0.167 0.000 0.790 222 G HN 0.316 nan 8.290 nan 0.000 0.648 223 D N -0.154 120.384 120.400 0.230 0.000 2.344 223 D HA 0.483 5.126 4.640 0.004 0.000 0.244 223 D C -0.406 176.078 176.300 0.306 0.000 1.134 223 D CA -0.063 54.067 54.000 0.216 0.000 0.930 223 D CB 1.287 42.151 40.800 0.106 0.000 1.175 223 D HN 0.370 nan 8.370 nan 0.000 0.437 224 F N -1.935 118.051 119.950 0.060 0.000 2.754 224 F HA 0.550 5.079 4.527 0.004 0.000 0.320 224 F C -1.285 174.550 175.800 0.057 0.000 1.156 224 F CA -1.258 56.774 58.000 0.053 0.000 0.950 224 F CB 1.154 40.176 39.000 0.036 0.000 1.388 224 F HN 0.007 nan 8.300 nan 0.000 0.485 225 D N 0.910 121.410 120.400 0.167 0.000 2.252 225 D HA 0.663 5.305 4.640 0.004 0.000 0.245 225 D C -0.866 175.554 176.300 0.200 0.000 1.009 225 D CA -0.334 53.718 54.000 0.085 0.000 0.870 225 D CB 2.508 43.395 40.800 0.145 0.000 1.251 225 D HN 0.470 nan 8.370 nan 0.000 0.460 226 V N 0.765 120.721 119.914 0.071 0.000 2.914 226 V HA 0.570 4.693 4.120 0.004 0.000 0.314 226 V C -0.439 175.628 176.094 -0.045 0.000 1.084 226 V CA -0.822 61.530 62.300 0.088 0.000 0.963 226 V CB 2.509 34.337 31.823 0.008 0.000 1.025 226 V HN 0.306 nan 8.190 nan 0.000 0.432 227 V N 2.713 122.546 119.914 -0.135 0.000 2.445 227 V HA 0.857 4.980 4.120 0.004 0.000 0.283 227 V C 0.011 176.018 176.094 -0.145 0.000 1.014 227 V CA 0.051 62.186 62.300 -0.274 0.000 0.852 227 V CB 1.093 32.434 31.823 -0.805 0.000 1.021 227 V HN 1.134 nan 8.190 nan 0.000 0.435 228 A N 4.377 127.155 122.820 -0.070 0.000 2.552 228 A HA 0.896 5.219 4.320 0.004 0.000 0.288 228 A C -0.938 176.623 177.584 -0.038 0.000 1.193 228 A CA -0.865 51.149 52.037 -0.040 0.000 0.713 228 A CB 1.925 20.918 19.000 -0.013 0.000 1.305 228 A HN 0.576 nan 8.150 nan 0.000 0.424 229 K N 0.385 120.765 120.400 -0.034 0.000 2.138 229 K HA 0.623 4.945 4.320 0.004 0.000 0.263 229 K C -1.202 175.373 176.600 -0.042 0.000 0.965 229 K CA -0.449 55.816 56.287 -0.036 0.000 0.868 229 K CB 0.725 33.204 32.500 -0.034 0.000 1.083 229 K HN 0.547 nan 8.250 nan 0.000 0.443 230 I N 6.406 126.948 120.570 -0.047 0.000 2.278 230 I HA -0.027 4.146 4.170 0.004 0.000 0.296 230 I C 0.755 176.848 176.117 -0.041 0.000 1.121 230 I CA -0.381 60.887 61.300 -0.053 0.000 1.267 230 I CB 0.559 38.521 38.000 -0.063 0.000 1.447 230 I HN 0.651 nan 8.210 nan 0.000 0.509 231 L N 4.440 125.637 121.223 -0.043 0.000 2.141 231 L HA 0.002 4.345 4.340 0.004 0.000 0.209 231 L C 0.896 177.763 176.870 -0.005 0.000 1.094 231 L CA 1.541 56.367 54.840 -0.023 0.000 0.763 231 L CB -0.572 41.470 42.059 -0.028 0.000 0.908 231 L HN 0.636 nan 8.230 nan 0.000 0.437 232 Q N -1.309 118.481 119.800 -0.016 0.000 2.386 232 Q HA 0.408 4.751 4.340 0.004 0.000 0.274 232 Q C -1.914 174.096 176.000 0.016 0.000 1.011 232 Q CA -0.384 55.424 55.803 0.009 0.000 0.867 232 Q CB 2.255 31.010 28.738 0.028 0.000 1.409 232 Q HN -0.201 nan 8.270 nan 0.000 0.395 233 V N 3.672 123.598 119.914 0.021 0.000 2.304 233 V HA 0.254 4.377 4.120 0.004 0.000 0.278 233 V C -0.861 175.256 176.094 0.038 0.000 1.018 233 V CA -0.567 61.746 62.300 0.022 0.000 0.814 233 V CB 0.784 32.603 31.823 -0.007 0.000 1.021 233 V HN 0.711 nan 8.190 nan 0.000 0.440 234 H N 3.213 122.250 119.070 -0.054 0.000 2.552 234 H HA 0.366 4.924 4.556 0.004 0.000 0.311 234 H C 0.142 175.407 175.328 -0.105 0.000 1.071 234 H CA -0.416 55.557 56.048 -0.124 0.000 1.307 234 H CB 1.115 30.785 29.762 -0.154 0.000 1.416 234 H HN 0.685 nan 8.280 nan 0.000 0.464 235 E N 5.358 125.207 120.200 -0.584 0.000 1.944 235 E HA 0.002 4.355 4.350 0.004 0.000 0.272 235 E C 0.489 176.693 176.600 -0.660 0.000 1.195 235 E CA -0.263 55.868 56.400 -0.449 0.000 0.926 235 E CB 0.220 29.766 29.700 -0.257 0.000 1.051 235 E HN 0.674 nan 8.360 nan 0.000 0.404 236 L N 4.702 125.670 121.223 -0.426 0.000 2.027 236 L HA -0.031 4.312 4.340 0.004 0.000 0.206 236 L C 0.151 176.963 176.870 -0.097 0.000 1.074 236 L CA 2.138 56.840 54.840 -0.232 0.000 0.745 236 L CB -0.093 41.942 42.059 -0.039 0.000 0.898 236 L HN 0.759 nan 8.230 nan 0.000 0.433 237 D N -5.063 115.293 120.400 -0.073 0.000 2.838 237 D HA 0.043 4.685 4.640 0.004 0.000 0.334 237 D C 0.624 176.846 176.300 -0.131 0.000 1.315 237 D CA -0.394 53.575 54.000 -0.051 0.000 0.917 237 D CB -0.039 40.775 40.800 0.022 0.000 1.435 237 D HN -0.067 nan 8.370 nan 0.000 0.517 238 E N -1.391 118.639 120.200 -0.283 0.000 2.187 238 E HA -0.235 4.118 4.350 0.004 0.000 0.199 238 E C 0.157 176.468 176.600 -0.481 0.000 1.004 238 E CA 1.588 57.686 56.400 -0.504 0.000 0.813 238 E CB -0.066 29.105 29.700 -0.882 0.000 0.736 238 E HN 0.583 nan 8.360 nan 0.000 0.468 239 Y N -1.631 118.659 120.300 -0.017 0.000 2.707 239 Y HA 0.379 4.932 4.550 0.004 0.000 0.249 239 Y C -0.350 175.534 175.900 -0.026 0.000 1.166 239 Y CA -0.704 57.382 58.100 -0.023 0.000 1.184 239 Y CB 0.236 38.680 38.460 -0.026 0.000 1.240 239 Y HN -0.247 nan 8.280 nan 0.000 0.547 240 T N 1.019 115.645 114.554 0.120 0.000 2.921 240 T HA 0.384 4.736 4.350 0.004 0.000 0.297 240 T C -0.813 173.896 174.700 0.015 0.000 1.013 240 T CA -0.816 61.330 62.100 0.077 0.000 0.990 240 T CB 1.887 70.808 68.868 0.089 0.000 1.023 240 T HN 0.005 nan 8.240 nan 0.000 0.447 241 N N 1.986 120.703 118.700 0.030 0.000 2.417 241 N HA 0.335 5.077 4.740 0.004 0.000 0.300 241 N C -0.732 174.806 175.510 0.046 0.000 1.102 241 N CA -0.580 52.475 53.050 0.008 0.000 0.886 241 N CB 2.198 40.702 38.487 0.028 0.000 1.203 241 N HN 0.713 nan 8.380 nan 0.000 0.496 242 E N 2.455 122.693 120.200 0.063 0.000 2.141 242 E HA 0.222 4.575 4.350 0.004 0.000 0.259 242 E C -0.967 175.722 176.600 0.149 0.000 0.883 242 E CA -0.646 55.836 56.400 0.137 0.000 0.744 242 E CB 0.659 30.480 29.700 0.201 0.000 1.150 242 E HN 0.272 nan 8.360 nan 0.000 0.420 243 L N 4.044 125.330 121.223 0.104 0.000 2.380 243 L HA 0.246 4.588 4.340 0.004 0.000 0.273 243 L C 0.470 177.340 176.870 0.001 0.000 1.138 243 L CA 0.398 55.263 54.840 0.040 0.000 0.832 243 L CB 0.769 42.822 42.059 -0.011 0.000 1.124 243 L HN 0.395 nan 8.230 nan 0.000 0.454 244 K N 4.642 124.990 120.400 -0.088 0.000 2.347 244 K HA 0.448 4.771 4.320 0.004 0.000 0.262 244 K C -1.143 175.329 176.600 -0.213 0.000 1.052 244 K CA -0.394 55.698 56.287 -0.325 0.000 0.946 244 K CB 0.327 32.683 32.500 -0.240 0.000 1.220 244 K HN 0.505 nan 8.250 nan 0.000 0.450 245 L N 2.939 124.046 121.223 -0.193 0.000 2.360 245 L HA 0.530 4.872 4.340 0.004 0.000 0.271 245 L C -0.058 176.787 176.870 -0.041 0.000 1.057 245 L CA -0.702 54.091 54.840 -0.077 0.000 0.803 245 L CB 1.140 43.189 42.059 -0.018 0.000 1.207 245 L HN 0.446 nan 8.230 nan 0.000 0.445 246 K N 1.672 122.066 120.400 -0.010 0.000 2.589 246 K HA 0.212 4.534 4.320 0.004 0.000 0.253 246 K C -1.777 174.836 176.600 0.022 0.000 0.974 246 K CA -0.538 55.761 56.287 0.020 0.000 0.835 246 K CB 1.674 34.172 32.500 -0.004 0.000 1.272 246 K HN 0.760 nan 8.250 nan 0.000 0.444 247 D N 2.518 122.949 120.400 0.051 0.000 2.567 247 D HA 0.265 4.908 4.640 0.004 0.000 0.275 247 D C 0.891 177.221 176.300 0.050 0.000 1.195 247 D CA -0.268 53.760 54.000 0.047 0.000 1.087 247 D CB 0.460 41.308 40.800 0.080 0.000 1.165 247 D HN 0.368 nan 8.370 nan 0.000 0.609 248 A N -0.494 122.364 122.820 0.064 0.000 2.121 248 A HA -0.078 4.244 4.320 0.004 0.000 0.218 248 A C 1.965 179.582 177.584 0.056 0.000 1.154 248 A CA 1.915 53.985 52.037 0.056 0.000 0.679 248 A CB -0.963 18.082 19.000 0.075 0.000 0.795 248 A HN 0.572 nan 8.150 nan 0.000 0.458 249 S N -2.206 113.537 115.700 0.072 0.000 2.527 249 S HA 0.345 4.817 4.470 0.004 0.000 0.222 249 S C 1.560 176.196 174.600 0.059 0.000 0.985 249 S CA 1.159 59.397 58.200 0.063 0.000 0.921 249 S CB -0.211 63.034 63.200 0.075 0.000 0.772 249 S HN 1.820 nan 8.310 nan 0.000 0.529 250 G N 0.228 109.064 108.800 0.059 0.000 2.241 250 G HA2 -0.240 3.722 3.960 0.004 0.000 0.244 250 G HA3 -0.240 3.722 3.960 0.004 0.000 0.244 250 G C 0.056 174.998 174.900 0.070 0.000 0.998 250 G CA 0.123 45.254 45.100 0.050 0.000 0.621 250 G HN 0.535 nan 8.290 nan 0.000 0.519 251 Q N 0.217 120.085 119.800 0.112 0.000 2.395 251 Q HA 0.451 4.793 4.340 0.004 0.000 0.271 251 Q C 0.034 176.140 176.000 0.177 0.000 1.026 251 Q CA 0.298 56.201 55.803 0.166 0.000 0.900 251 Q CB 1.670 30.583 28.738 0.292 0.000 1.266 251 Q HN 0.327 nan 8.270 nan 0.000 0.430 252 V N 4.314 124.301 119.914 0.121 0.000 2.409 252 V HA 0.443 4.566 4.120 0.004 0.000 0.291 252 V C -0.706 175.389 176.094 0.002 0.000 1.020 252 V CA -0.393 61.935 62.300 0.046 0.000 0.848 252 V CB 0.894 32.693 31.823 -0.040 0.000 0.990 252 V HN 0.551 nan 8.190 nan 0.000 0.430 253 F N 3.357 123.252 119.950 -0.093 0.000 2.611 253 F HA 0.730 5.260 4.527 0.005 0.000 0.324 253 F C -0.490 175.195 175.800 -0.192 0.000 1.061 253 F CA -0.774 57.211 58.000 -0.027 0.000 0.954 253 F CB 2.084 41.118 39.000 0.058 0.000 1.301 253 F HN 0.314 nan 8.300 nan 0.000 0.482 254 Y N -0.259 120.150 120.300 0.182 0.000 2.562 254 Y HA 0.642 5.194 4.550 0.004 0.000 0.343 254 Y C 0.048 176.014 175.900 0.110 0.000 1.025 254 Y CA -0.793 57.367 58.100 0.099 0.000 1.082 254 Y CB 2.423 40.902 38.460 0.032 0.000 1.264 254 Y HN 0.496 nan 8.280 nan 0.000 0.478 255 T N 2.197 116.886 114.554 0.225 0.000 3.047 255 T HA 0.472 4.825 4.350 0.004 0.000 0.340 255 T C -1.870 172.899 174.700 0.115 0.000 1.421 255 T CA -0.711 61.472 62.100 0.138 0.000 1.090 255 T CB 0.568 69.482 68.868 0.078 0.000 1.292 255 T HN 0.540 nan 8.240 nan 0.000 0.480 256 L N 3.590 124.868 121.223 0.092 0.000 2.290 256 L HA 0.597 4.940 4.340 0.004 0.000 0.284 256 L C 0.397 177.327 176.870 0.101 0.000 1.078 256 L CA -0.570 54.322 54.840 0.085 0.000 0.815 256 L CB 1.476 43.572 42.059 0.062 0.000 1.162 256 L HN 0.631 nan 8.230 nan 0.000 0.435 257 S N 5.042 120.815 115.700 0.123 0.000 2.707 257 S HA 0.499 4.971 4.470 0.004 0.000 0.312 257 S C -0.374 174.327 174.600 0.168 0.000 1.116 257 S CA -0.766 57.568 58.200 0.224 0.000 1.078 257 S CB 0.576 63.910 63.200 0.223 0.000 0.997 257 S HN 0.473 nan 8.310 nan 0.000 0.477 258 L N 5.213 126.488 121.223 0.087 0.000 2.506 258 L HA 0.151 4.494 4.340 0.004 0.000 0.281 258 L C 1.684 178.577 176.870 0.039 0.000 1.228 258 L CA -0.077 54.767 54.840 0.006 0.000 0.850 258 L CB 0.391 42.377 42.059 -0.123 0.000 1.110 258 L HN 0.766 nan 8.230 nan 0.000 0.496 259 K N 1.519 121.949 120.400 0.050 0.000 2.062 259 K HA -0.154 4.168 4.320 0.004 0.000 0.205 259 K C 1.686 178.317 176.600 0.052 0.000 1.051 259 K CA 0.857 57.180 56.287 0.060 0.000 0.941 259 K CB -0.059 32.469 32.500 0.047 0.000 0.719 259 K HN 0.442 nan 8.250 nan 0.000 0.440 260 L N 1.945 123.181 121.223 0.022 0.000 2.027 260 L HA -0.122 4.221 4.340 0.004 0.000 0.206 260 L C 2.197 179.071 176.870 0.006 0.000 1.074 260 L CA 1.831 56.684 54.840 0.021 0.000 0.745 260 L CB -0.330 41.735 42.059 0.009 0.000 0.898 260 L HN -0.015 nan 8.230 nan 0.000 0.433 261 K N -1.142 119.167 120.400 -0.152 0.000 2.103 261 K HA -0.090 4.232 4.320 0.004 0.000 0.204 261 K C 0.078 176.523 176.600 -0.259 0.000 1.052 261 K CA 1.088 57.145 56.287 -0.384 0.000 0.945 261 K CB -0.069 31.853 32.500 -0.963 0.000 0.722 261 K HN 0.347 nan 8.250 nan 0.000 0.443 262 F N 1.384 121.436 119.950 0.171 0.000 2.523 262 F HA 0.285 4.814 4.527 0.004 0.000 0.322 262 F C -1.952 173.974 175.800 0.210 0.000 1.361 262 F CA -1.920 56.255 58.000 0.290 0.000 1.151 262 F CB 1.676 40.778 39.000 0.171 0.000 1.391 262 F HN -0.000 nan 8.300 nan 0.000 0.566 263 P HA -0.118 nan 4.420 nan 0.000 0.245 263 P C 0.692 178.068 177.300 0.128 0.000 1.212 263 P CA 1.013 64.201 63.100 0.146 0.000 0.774 263 P CB -0.184 31.558 31.700 0.069 0.000 0.999 264 H N -0.821 118.192 119.070 -0.095 0.000 2.586 264 H HA 0.143 4.702 4.556 0.004 0.000 0.273 264 H C 0.484 175.777 175.328 -0.059 0.000 0.997 264 H CA -0.432 55.543 56.048 -0.122 0.000 1.177 264 H CB -1.309 28.310 29.762 -0.238 0.000 1.471 264 H HN -0.105 nan 8.280 nan 0.000 0.538 265 V N 0.879 120.625 119.914 -0.280 0.000 2.529 265 V HA 0.364 4.486 4.120 0.004 0.000 0.292 265 V C 0.070 176.090 176.094 -0.124 0.000 1.028 265 V CA -0.541 61.600 62.300 -0.266 0.000 1.074 265 V CB 0.656 32.376 31.823 -0.172 0.000 0.958 265 V HN 0.169 nan 8.190 nan 0.000 0.481 266 R N 2.743 123.176 120.500 -0.111 0.000 2.628 266 R HA 0.493 4.836 4.340 0.004 0.000 0.288 266 R C -0.208 176.063 176.300 -0.049 0.000 0.980 266 R CA -0.589 55.475 56.100 -0.060 0.000 0.891 266 R CB 1.988 32.262 30.300 -0.043 0.000 1.188 266 R HN 0.866 nan 8.270 nan 0.000 0.450 267 T N 0.559 115.094 114.554 -0.031 0.000 2.932 267 T HA 0.235 4.587 4.350 0.004 0.000 0.312 267 T C 1.321 176.008 174.700 -0.022 0.000 1.071 267 T CA 1.246 63.332 62.100 -0.023 0.000 1.128 267 T CB 0.537 69.399 68.868 -0.010 0.000 0.984 267 T HN 0.811 nan 8.240 nan 0.000 0.549 268 G N 1.662 110.449 108.800 -0.022 0.000 2.212 268 G HA2 -0.220 3.743 3.960 0.004 0.000 0.266 268 G HA3 -0.220 3.743 3.960 0.004 0.000 0.266 268 G C 0.118 175.004 174.900 -0.024 0.000 0.978 268 G CA -0.054 45.033 45.100 -0.022 0.000 0.632 268 G HN 0.637 nan 8.290 nan 0.000 0.537 269 E N -0.234 119.950 120.200 -0.026 0.000 2.318 269 E HA 0.604 4.956 4.350 0.004 0.000 0.265 269 E C 0.249 176.840 176.600 -0.015 0.000 1.069 269 E CA -0.535 55.854 56.400 -0.018 0.000 0.893 269 E CB 1.781 31.467 29.700 -0.022 0.000 1.076 269 E HN 0.203 nan 8.360 nan 0.000 0.414 270 V N 1.915 121.840 119.914 0.018 0.000 2.435 270 V HA 0.426 4.548 4.120 0.004 0.000 0.290 270 V C 0.134 176.314 176.094 0.144 0.000 1.030 270 V CA -0.662 61.660 62.300 0.037 0.000 0.881 270 V CB 1.538 33.349 31.823 -0.020 0.000 0.983 270 V HN 0.495 nan 8.190 nan 0.000 0.445 271 V N 2.492 122.463 119.914 0.096 0.000 3.102 271 V HA 0.744 4.866 4.120 0.004 0.000 0.312 271 V C -0.635 175.503 176.094 0.073 0.000 1.135 271 V CA -1.166 61.178 62.300 0.075 0.000 1.022 271 V CB 2.159 33.926 31.823 -0.094 0.000 1.056 271 V HN 0.875 nan 8.190 nan 0.000 0.436 272 R N 1.716 122.200 120.500 -0.026 0.000 2.393 272 R HA 0.673 5.016 4.340 0.004 0.000 0.315 272 R C -1.447 174.793 176.300 -0.101 0.000 0.952 272 R CA -0.729 55.343 56.100 -0.046 0.000 0.842 272 R CB 1.433 31.697 30.300 -0.060 0.000 1.163 272 R HN 0.892 nan 8.270 nan 0.000 0.450 273 I N 4.805 125.316 120.570 -0.099 0.000 2.297 273 I HA 0.234 4.406 4.170 0.004 0.000 0.291 273 I C 0.144 176.206 176.117 -0.091 0.000 1.033 273 I CA -0.834 60.389 61.300 -0.129 0.000 1.253 273 I CB 1.184 39.089 38.000 -0.157 0.000 1.396 273 I HN 0.399 nan 8.210 nan 0.000 0.476 274 R N 6.149 126.613 120.500 -0.060 0.000 2.210 274 R HA 0.269 4.612 4.340 0.004 0.000 0.338 274 R C -0.136 176.153 176.300 -0.019 0.000 1.062 274 R CA 0.125 56.215 56.100 -0.018 0.000 0.902 274 R CB 0.235 30.546 30.300 0.019 0.000 1.050 274 R HN 0.702 nan 8.270 nan 0.000 0.461 275 S N 2.340 118.011 115.700 -0.048 0.000 3.576 275 S HA 0.008 4.481 4.470 0.004 0.000 0.658 275 S C -1.133 173.368 174.600 -0.166 0.000 0.560 275 S CA 0.307 58.477 58.200 -0.050 0.000 1.438 275 S CB -1.363 61.909 63.200 0.119 0.000 0.937 275 S HN 1.151 nan 8.310 nan 0.000 0.998 276 A N 4.099 126.682 122.820 -0.395 0.000 2.515 276 A HA 0.988 5.310 4.320 0.004 0.000 0.296 276 A C 0.049 177.283 177.584 -0.583 0.000 1.094 276 A CA 0.017 51.754 52.037 -0.500 0.000 0.718 276 A CB 1.892 20.504 19.000 -0.646 0.000 1.307 276 A HN 1.943 nan 8.150 nan 0.000 0.408 277 T N -1.677 112.759 114.554 -0.197 0.000 2.893 277 T HA 0.555 4.907 4.350 0.004 0.000 0.293 277 T C -0.813 174.080 174.700 0.321 0.000 1.027 277 T CA -0.409 61.787 62.100 0.161 0.000 0.988 277 T CB 1.064 70.020 68.868 0.147 0.000 1.043 277 T HN 0.801 nan 8.240 nan 0.000 0.461 278 Y N 2.325 122.878 120.300 0.421 0.000 2.465 278 Y HA 0.334 4.886 4.550 0.004 0.000 0.331 278 Y C 0.220 176.260 175.900 0.234 0.000 1.102 278 Y CA -0.271 58.032 58.100 0.338 0.000 1.358 278 Y CB 0.638 39.252 38.460 0.258 0.000 1.213 278 Y HN 0.775 nan 8.280 nan 0.000 0.525 279 D N 5.808 126.056 120.400 -0.255 0.000 2.393 279 D HA 0.048 4.691 4.640 0.004 0.000 0.232 279 D C 0.412 176.591 176.300 -0.201 0.000 1.192 279 D CA 0.082 53.995 54.000 -0.144 0.000 0.882 279 D CB 0.598 41.337 40.800 -0.103 0.000 1.038 279 D HN 0.779 nan 8.370 nan 0.000 0.499 280 E N 1.204 121.464 120.200 0.100 0.000 2.338 280 E HA -0.119 4.234 4.350 0.004 0.000 0.197 280 E C 1.345 178.005 176.600 0.101 0.000 1.007 280 E CA 0.918 57.451 56.400 0.222 0.000 0.849 280 E CB 0.009 29.852 29.700 0.238 0.000 0.774 280 E HN 0.534 nan 8.360 nan 0.000 0.506 281 T N -1.893 112.686 114.554 0.042 0.000 3.169 281 T HA 0.112 4.465 4.350 0.004 0.000 0.250 281 T C 0.711 175.411 174.700 -0.001 0.000 1.111 281 T CA -0.319 61.797 62.100 0.026 0.000 1.010 281 T CB 0.280 69.162 68.868 0.023 0.000 0.984 281 T HN -0.206 nan 8.240 nan 0.000 0.537 282 S N 1.951 117.632 115.700 -0.030 0.000 2.461 282 S HA 0.390 4.862 4.470 0.004 0.000 0.322 282 S C 1.272 175.851 174.600 -0.035 0.000 1.063 282 S CA -0.481 57.691 58.200 -0.046 0.000 1.120 282 S CB 1.373 64.525 63.200 -0.079 0.000 0.968 282 S HN 0.647 nan 8.310 nan 0.000 0.467 283 T N 1.140 115.684 114.554 -0.017 0.000 3.039 283 T HA 0.017 4.370 4.350 0.004 0.000 0.250 283 T C 1.330 176.018 174.700 -0.021 0.000 1.052 283 T CA 0.171 62.268 62.100 -0.005 0.000 1.125 283 T CB -0.023 68.849 68.868 0.006 0.000 0.908 283 T HN 0.341 nan 8.240 nan 0.000 0.473 284 Q N 1.727 121.506 119.800 -0.034 0.000 2.297 284 Q HA 0.113 4.456 4.340 0.004 0.000 0.204 284 Q C 0.489 176.448 176.000 -0.068 0.000 0.962 284 Q CA 0.987 56.763 55.803 -0.045 0.000 0.879 284 Q CB -0.068 28.641 28.738 -0.049 0.000 0.947 284 Q HN 0.833 nan 8.270 nan 0.000 0.462 285 K N -1.242 119.108 120.400 -0.082 0.000 2.578 285 K HA 0.334 4.657 4.320 0.004 0.000 0.269 285 K C -0.966 175.570 176.600 -0.107 0.000 0.941 285 K CA -0.895 55.338 56.287 -0.089 0.000 0.847 285 K CB 1.244 33.644 32.500 -0.166 0.000 1.397 285 K HN -0.394 nan 8.250 nan 0.000 0.422 286 K N 1.830 122.120 120.400 -0.182 0.000 2.412 286 K HA 0.219 4.541 4.320 0.004 0.000 0.284 286 K C -0.346 176.133 176.600 -0.201 0.000 1.046 286 K CA -0.276 55.726 56.287 -0.475 0.000 0.999 286 K CB 0.879 32.640 32.500 -1.231 0.000 0.941 286 K HN 0.472 nan 8.250 nan 0.000 0.474 287 V N 4.643 124.535 119.914 -0.037 0.000 2.823 287 V HA 0.460 4.583 4.120 0.004 0.000 0.312 287 V C -0.050 176.212 176.094 0.280 0.000 1.072 287 V CA -1.025 61.380 62.300 0.175 0.000 0.937 287 V CB 2.121 33.972 31.823 0.046 0.000 1.013 287 V HN 0.528 nan 8.190 nan 0.000 0.430 288 L N 4.445 125.827 121.223 0.266 0.000 2.322 288 L HA 0.618 4.960 4.340 0.004 0.000 0.281 288 L C -0.738 176.167 176.870 0.059 0.000 1.014 288 L CA -0.438 54.487 54.840 0.142 0.000 0.815 288 L CB 1.887 43.982 42.059 0.060 0.000 1.247 288 L HN 0.464 nan 8.230 nan 0.000 0.421 289 I N 4.040 124.625 120.570 0.025 0.000 2.359 289 I HA 0.383 4.555 4.170 0.004 0.000 0.294 289 I C -0.279 175.811 176.117 -0.044 0.000 0.987 289 I CA -0.355 60.947 61.300 0.002 0.000 1.225 289 I CB 1.408 39.417 38.000 0.016 0.000 1.366 289 I HN 0.363 nan 8.210 nan 0.000 0.466 290 L N 4.731 125.927 121.223 -0.045 0.000 2.322 290 L HA 0.584 4.926 4.340 0.004 0.000 0.269 290 L C -0.077 176.718 176.870 -0.126 0.000 1.012 290 L CA -0.513 54.281 54.840 -0.077 0.000 0.815 290 L CB 1.910 43.961 42.059 -0.014 0.000 1.295 290 L HN 0.542 nan 8.230 nan 0.000 0.438 291 S N -2.232 113.317 115.700 -0.251 0.000 2.704 291 S HA 0.232 4.704 4.470 0.004 0.000 0.305 291 S C 0.690 175.068 174.600 -0.370 0.000 1.107 291 S CA -0.592 57.359 58.200 -0.415 0.000 0.993 291 S CB 1.368 63.976 63.200 -0.988 0.000 1.110 291 S HN 0.829 nan 8.310 nan 0.000 0.534 292 H N -0.045 118.769 119.070 -0.427 0.000 2.489 292 H HA -0.135 4.424 4.556 0.004 0.000 0.295 292 H C 1.263 176.547 175.328 -0.074 0.000 1.082 292 H CA 1.902 57.820 56.048 -0.216 0.000 1.295 292 H CB -0.498 29.226 29.762 -0.062 0.000 1.380 292 H HN 0.751 nan 8.280 nan 0.000 0.548 293 Y N -0.085 119.972 120.300 -0.406 0.000 2.466 293 Y HA 0.439 4.991 4.550 0.004 0.000 0.272 293 Y C 0.362 176.210 175.900 -0.088 0.000 1.169 293 Y CA -1.010 56.872 58.100 -0.364 0.000 1.285 293 Y CB -0.381 37.456 38.460 -1.040 0.000 1.078 293 Y HN 0.018 nan 8.280 nan 0.000 0.523 294 S N 1.884 117.539 115.700 -0.075 0.000 2.593 294 S HA 0.230 4.702 4.470 0.004 0.000 0.269 294 S C -0.355 174.385 174.600 0.233 0.000 1.334 294 S CA -0.494 57.744 58.200 0.063 0.000 1.015 294 S CB 0.612 63.788 63.200 -0.040 0.000 0.912 294 S HN 0.531 nan 8.310 nan 0.000 0.541 295 N N 0.403 119.220 118.700 0.196 0.000 2.324 295 N HA 0.401 5.144 4.740 0.004 0.000 0.285 295 N C -1.780 173.697 175.510 -0.055 0.000 1.076 295 N CA -0.442 52.768 53.050 0.268 0.000 0.864 295 N CB 0.927 39.597 38.487 0.306 0.000 1.632 295 N HN 0.515 nan 8.380 nan 0.000 0.478 296 I N 3.664 124.013 120.570 -0.368 0.000 2.328 296 I HA 0.428 4.600 4.170 0.004 0.000 0.287 296 I C -0.405 175.661 176.117 -0.085 0.000 1.012 296 I CA -0.532 60.498 61.300 -0.449 0.000 1.195 296 I CB 0.777 38.196 38.000 -0.969 0.000 1.350 296 I HN 0.404 nan 8.210 nan 0.000 0.464 297 I N 5.704 126.227 120.570 -0.080 0.000 2.433 297 I HA 0.357 4.529 4.170 0.004 0.000 0.292 297 I C 0.722 176.729 176.117 -0.183 0.000 1.001 297 I CA -0.364 60.907 61.300 -0.049 0.000 1.119 297 I CB 2.031 39.944 38.000 -0.145 0.000 1.289 297 I HN 0.543 nan 8.210 nan 0.000 0.438 298 T N 1.426 115.926 114.554 -0.089 0.000 2.867 298 T HA 0.634 4.986 4.350 0.004 0.000 0.286 298 T C -0.410 174.109 174.700 -0.301 0.000 1.022 298 T CA -0.417 61.632 62.100 -0.084 0.000 0.933 298 T CB 0.855 69.758 68.868 0.058 0.000 1.280 298 T HN 0.174 nan 8.240 nan 0.000 0.566 299 F N -0.284 119.674 119.950 0.013 0.000 2.593 299 F HA 0.577 5.106 4.527 0.003 0.000 0.320 299 F C 0.368 176.130 175.800 -0.062 0.000 1.060 299 F CA -1.643 56.357 58.000 0.000 0.000 0.940 299 F CB 1.414 40.443 39.000 0.048 0.000 1.268 299 F HN 0.647 nan 8.300 nan 0.000 0.475 300 I N -0.162 120.421 120.570 0.021 0.000 2.720 300 I HA 0.206 4.378 4.170 0.004 0.000 0.287 300 I C 1.359 177.473 176.117 -0.005 0.000 1.090 300 I CA -0.686 60.569 61.300 -0.074 0.000 1.384 300 I CB 0.529 38.377 38.000 -0.253 0.000 1.420 300 I HN 0.563 nan 8.210 nan 0.000 0.575 301 Q N 3.119 122.912 119.800 -0.012 0.000 2.142 301 Q HA -0.248 4.094 4.340 0.004 0.000 0.213 301 Q C 2.079 178.082 176.000 0.005 0.000 1.004 301 Q CA 2.860 58.663 55.803 -0.000 0.000 0.883 301 Q CB -0.428 28.305 28.738 -0.008 0.000 0.939 301 Q HN 0.994 nan 8.270 nan 0.000 0.413 302 S N -0.699 115.003 115.700 0.003 0.000 2.660 302 S HA 0.036 4.508 4.470 0.004 0.000 0.228 302 S C 0.858 175.494 174.600 0.060 0.000 0.966 302 S CA 0.354 58.566 58.200 0.021 0.000 0.940 302 S CB -0.144 63.070 63.200 0.024 0.000 0.773 302 S HN 0.215 nan 8.310 nan 0.000 0.535 303 S N 1.546 117.296 115.700 0.084 0.000 2.481 303 S HA 0.169 4.642 4.470 0.004 0.000 0.282 303 S C 1.110 175.695 174.600 -0.025 0.000 1.243 303 S CA -0.548 57.726 58.200 0.122 0.000 1.078 303 S CB 0.704 63.988 63.200 0.140 0.000 0.916 303 S HN 0.603 nan 8.310 nan 0.000 0.495 304 K N 3.865 124.234 120.400 -0.053 0.000 2.025 304 K HA -0.104 4.219 4.320 0.004 0.000 0.207 304 K C 1.890 178.403 176.600 -0.146 0.000 1.049 304 K CA 1.321 57.548 56.287 -0.098 0.000 0.933 304 K CB -0.234 32.198 32.500 -0.113 0.000 0.714 304 K HN 0.666 nan 8.250 nan 0.000 0.438 305 L N 1.108 122.203 121.223 -0.213 0.000 2.017 305 L HA -0.120 4.222 4.340 0.004 0.000 0.208 305 L C 2.243 178.906 176.870 -0.344 0.000 1.073 305 L CA 2.147 56.815 54.840 -0.287 0.000 0.745 305 L CB -0.732 41.090 42.059 -0.396 0.000 0.894 305 L HN 0.230 nan 8.230 nan 0.000 0.432 306 A N -0.665 121.880 122.820 -0.459 0.000 1.883 306 A HA -0.287 4.036 4.320 0.004 0.000 0.217 306 A C 2.460 179.941 177.584 -0.171 0.000 1.186 306 A CA 2.169 53.994 52.037 -0.353 0.000 0.624 306 A CB -0.687 18.154 19.000 -0.265 0.000 0.822 306 A HN 0.499 nan 8.150 nan 0.000 0.444 307 K N -0.433 119.890 120.400 -0.128 0.000 1.991 307 K HA -0.208 4.114 4.320 0.004 0.000 0.212 307 K C 2.062 178.612 176.600 -0.083 0.000 1.049 307 K CA 1.855 58.092 56.287 -0.083 0.000 0.932 307 K CB -0.227 32.233 32.500 -0.067 0.000 0.717 307 K HN 0.646 nan 8.250 nan 0.000 0.441 308 E N 0.295 120.439 120.200 -0.094 0.000 2.049 308 E HA -0.231 4.122 4.350 0.004 0.000 0.198 308 E C 1.997 178.552 176.600 -0.074 0.000 1.007 308 E CA 1.247 57.600 56.400 -0.078 0.000 0.809 308 E CB -0.084 29.569 29.700 -0.079 0.000 0.749 308 E HN 0.123 nan 8.360 nan 0.000 0.450 309 L N 0.879 122.044 121.223 -0.097 0.000 2.141 309 L HA -0.123 4.219 4.340 0.004 0.000 0.209 309 L C 2.197 179.027 176.870 -0.067 0.000 1.094 309 L CA 1.440 56.230 54.840 -0.083 0.000 0.763 309 L CB -0.387 41.603 42.059 -0.114 0.000 0.908 309 L HN 0.026 nan 8.230 nan 0.000 0.437 310 R N -1.172 119.286 120.500 -0.071 0.000 2.081 310 R HA -0.105 4.237 4.340 0.004 0.000 0.235 310 R C 2.070 178.344 176.300 -0.044 0.000 1.131 310 R CA 1.425 57.494 56.100 -0.052 0.000 0.960 310 R CB -0.375 29.896 30.300 -0.048 0.000 0.856 310 R HN 0.379 nan 8.270 nan 0.000 0.436 311 A N 0.656 123.449 122.820 -0.045 0.000 2.021 311 A HA -0.070 4.253 4.320 0.004 0.000 0.216 311 A C 1.964 179.525 177.584 -0.038 0.000 1.163 311 A CA 0.717 52.730 52.037 -0.039 0.000 0.676 311 A CB -0.041 18.936 19.000 -0.038 0.000 0.818 311 A HN 0.171 nan 8.150 nan 0.000 0.453 312 K N -0.182 120.195 120.400 -0.039 0.000 2.021 312 K HA 0.114 4.436 4.320 0.004 0.000 0.205 312 K C -0.020 176.563 176.600 -0.029 0.000 1.047 312 K CA 0.496 56.764 56.287 -0.032 0.000 0.943 312 K CB -0.132 32.350 32.500 -0.031 0.000 0.725 312 K HN 0.402 nan 8.250 nan 0.000 0.439 313 I N 3.374 123.925 120.570 -0.031 0.000 2.406 313 I HA 0.005 4.177 4.170 0.004 0.000 0.293 313 I C -0.047 176.050 176.117 -0.033 0.000 1.101 313 I CA -0.324 60.960 61.300 -0.026 0.000 1.334 313 I CB 0.862 38.848 38.000 -0.024 0.000 1.421 313 I HN 0.269 nan 8.210 nan 0.000 0.513 314 Q N 4.330 124.107 119.800 -0.037 0.000 2.205 314 Q HA 0.247 4.589 4.340 0.004 0.000 0.249 314 Q C -0.283 175.680 176.000 -0.062 0.000 0.948 314 Q CA -0.691 55.081 55.803 -0.051 0.000 0.895 314 Q CB 1.107 29.811 28.738 -0.058 0.000 1.249 314 Q HN 0.430 nan 8.270 nan 0.000 0.458 315 D N 0.964 121.312 120.400 -0.085 0.000 2.429 315 D HA -0.053 4.589 4.640 0.004 0.000 0.233 315 D C -0.832 175.383 176.300 -0.142 0.000 1.202 315 D CA 0.829 54.764 54.000 -0.108 0.000 0.879 315 D CB 0.647 41.351 40.800 -0.161 0.000 1.212 315 D HN 0.278 nan 8.370 nan 0.000 0.465 316 D N 0.241 120.590 120.400 -0.084 0.000 2.879 316 D HA 0.193 4.836 4.640 0.004 0.000 0.236 316 D C -0.425 175.968 176.300 0.155 0.000 1.171 316 D CA -0.363 53.619 54.000 -0.030 0.000 0.868 316 D CB 0.771 41.580 40.800 0.015 0.000 1.598 316 D HN 0.500 nan 8.370 nan 0.000 0.497 317 H N 0.492 119.587 119.070 0.042 0.000 3.078 317 H HA 0.051 4.610 4.556 0.004 0.000 0.263 317 H C 1.795 177.187 175.328 0.107 0.000 1.177 317 H CA 0.136 56.244 56.048 0.099 0.000 1.128 317 H CB 1.049 30.867 29.762 0.092 0.000 1.623 317 H HN 0.343 nan 8.280 nan 0.000 0.592 318 S N 0.485 116.290 115.700 0.175 0.000 2.359 318 S HA -0.171 4.302 4.470 0.004 0.000 0.224 318 S C 2.091 176.754 174.600 0.105 0.000 1.035 318 S CA 1.435 59.705 58.200 0.116 0.000 1.018 318 S CB -0.848 62.395 63.200 0.072 0.000 0.876 318 S HN 0.129 nan 8.310 nan 0.000 0.448 319 V N 2.297 122.275 119.914 0.106 0.000 2.287 319 V HA -0.188 3.935 4.120 0.004 0.000 0.248 319 V C 2.843 178.971 176.094 0.056 0.000 1.053 319 V CA 2.385 64.737 62.300 0.086 0.000 1.027 319 V CB -1.179 30.726 31.823 0.137 0.000 0.646 319 V HN 0.447 nan 8.190 nan 0.000 0.447 320 E N 0.223 120.463 120.200 0.067 0.000 2.023 320 E HA -0.175 4.177 4.350 0.004 0.000 0.196 320 E C 2.191 178.780 176.600 -0.019 0.000 1.003 320 E CA 1.521 57.904 56.400 -0.029 0.000 0.809 320 E CB -0.773 28.898 29.700 -0.049 0.000 0.755 320 E HN 0.357 nan 8.360 nan 0.000 0.449 321 V N 1.096 121.086 119.914 0.127 0.000 2.317 321 V HA -0.348 3.774 4.120 0.004 0.000 0.251 321 V C 2.190 178.317 176.094 0.055 0.000 1.065 321 V CA 2.083 64.465 62.300 0.136 0.000 1.049 321 V CB -0.905 31.021 31.823 0.172 0.000 0.651 321 V HN 0.395 nan 8.190 nan 0.000 0.450 322 A N 0.375 123.221 122.820 0.043 0.000 1.929 322 A HA -0.159 4.164 4.320 0.004 0.000 0.216 322 A C 2.503 180.086 177.584 -0.002 0.000 1.176 322 A CA 1.910 53.961 52.037 0.023 0.000 0.628 322 A CB -0.666 18.350 19.000 0.025 0.000 0.816 322 A HN 0.699 nan 8.150 nan 0.000 0.444 323 S N -0.006 115.681 115.700 -0.022 0.000 2.447 323 S HA -0.001 4.471 4.470 0.004 0.000 0.233 323 S C 1.573 176.140 174.600 -0.056 0.000 1.006 323 S CA 1.098 59.270 58.200 -0.045 0.000 0.957 323 S CB -0.628 62.527 63.200 -0.076 0.000 0.773 323 S HN 0.433 nan 8.310 nan 0.000 0.507 324 L N 0.383 121.568 121.223 -0.065 0.000 2.622 324 L HA 0.139 4.481 4.340 0.004 0.000 0.233 324 L C 2.012 178.868 176.870 -0.024 0.000 1.156 324 L CA 0.710 55.511 54.840 -0.064 0.000 0.866 324 L CB -0.267 41.743 42.059 -0.082 0.000 0.980 324 L HN 0.354 nan 8.230 nan 0.000 0.448 325 K N -0.966 119.426 120.400 -0.012 0.000 2.354 325 K HA 0.118 4.441 4.320 0.004 0.000 0.194 325 K C 0.259 176.858 176.600 -0.001 0.000 1.038 325 K CA -0.025 56.262 56.287 -0.001 0.000 1.052 325 K CB 0.578 33.081 32.500 0.006 0.000 0.861 325 K HN 0.005 nan 8.250 nan 0.000 0.535 326 K N 1.045 121.441 120.400 -0.006 0.000 2.098 326 K HA 0.202 4.524 4.320 0.004 0.000 0.258 326 K C 0.360 176.961 176.600 0.003 0.000 0.973 326 K CA -0.216 56.069 56.287 -0.002 0.000 0.898 326 K CB 1.087 33.584 32.500 -0.003 0.000 1.057 326 K HN 0.013 nan 8.250 nan 0.000 0.447 327 N N -0.185 118.520 118.700 0.007 0.000 2.025 327 N HA -0.117 4.626 4.740 0.004 0.000 0.194 327 N C -0.052 175.475 175.510 0.028 0.000 1.044 327 N CA 0.948 54.006 53.050 0.013 0.000 0.851 327 N CB 0.237 38.729 38.487 0.009 0.000 1.036 327 N HN 0.124 nan 8.380 nan 0.000 0.422 328 V N 0.639 120.573 119.914 0.033 0.000 2.407 328 V HA 0.206 4.328 4.120 0.004 0.000 0.291 328 V C -0.453 175.684 176.094 0.072 0.000 1.018 328 V CA -0.693 61.652 62.300 0.075 0.000 0.842 328 V CB 1.507 33.358 31.823 0.048 0.000 0.996 328 V HN 0.056 nan 8.190 nan 0.000 0.426 329 S N 5.177 120.928 115.700 0.086 0.000 2.422 329 S HA 0.476 4.949 4.470 0.004 0.000 0.308 329 S C 0.665 175.287 174.600 0.037 0.000 1.097 329 S CA -0.650 57.559 58.200 0.016 0.000 1.099 329 S CB 0.711 63.875 63.200 -0.060 0.000 0.976 329 S HN 0.658 nan 8.310 nan 0.000 0.471 330 L N 3.842 125.075 121.223 0.017 0.000 2.610 330 L HA 0.152 4.494 4.340 0.004 0.000 0.232 330 L C 0.008 176.797 176.870 -0.134 0.000 1.149 330 L CA 0.182 55.032 54.840 0.016 0.000 0.872 330 L CB -0.606 41.449 42.059 -0.008 0.000 0.992 330 L HN 0.577 nan 8.230 nan 0.000 0.447 331 N N 0.395 118.981 118.700 -0.190 0.000 2.408 331 N HA 0.436 5.178 4.740 0.004 0.000 0.280 331 N C -0.104 175.223 175.510 -0.304 0.000 1.002 331 N CA -0.199 52.669 53.050 -0.304 0.000 0.907 331 N CB 1.566 39.915 38.487 -0.231 0.000 1.161 331 N HN 0.028 nan 8.380 nan 0.000 0.488 332 A N 1.707 124.298 122.820 -0.382 0.000 2.425 332 A HA 0.461 4.784 4.320 0.004 0.000 0.249 332 A C -0.410 177.003 177.584 -0.286 0.000 1.084 332 A CA -0.238 51.545 52.037 -0.423 0.000 0.781 332 A CB 0.280 18.762 19.000 -0.862 0.000 1.019 332 A HN 0.466 nan 8.150 nan 0.000 0.490 333 V N 3.354 123.137 119.914 -0.218 0.000 2.482 333 V HA 0.263 4.386 4.120 0.004 0.000 0.295 333 V C -0.292 175.721 176.094 -0.135 0.000 1.026 333 V CA -0.622 61.549 62.300 -0.215 0.000 0.856 333 V CB 1.540 33.167 31.823 -0.325 0.000 1.001 333 V HN 0.598 nan 8.190 nan 0.000 0.424 334 V N 6.506 126.359 119.914 -0.102 0.000 2.356 334 V HA 0.186 4.309 4.120 0.004 0.000 0.258 334 V C 1.310 177.410 176.094 0.011 0.000 1.065 334 V CA 0.006 62.290 62.300 -0.026 0.000 0.935 334 V CB 0.751 32.562 31.823 -0.020 0.000 1.061 334 V HN 0.796 nan 8.190 nan 0.000 0.484 335 L N 3.468 124.685 121.223 -0.010 0.000 2.201 335 L HA -0.016 4.326 4.340 0.004 0.000 0.212 335 L C 1.436 178.354 176.870 0.080 0.000 1.105 335 L CA 1.162 56.040 54.840 0.064 0.000 0.775 335 L CB -0.460 41.595 42.059 -0.007 0.000 0.913 335 L HN 0.839 nan 8.230 nan 0.000 0.440 336 T N -2.891 111.659 114.554 -0.006 0.000 2.927 336 T HA 0.535 4.887 4.350 0.004 0.000 0.286 336 T C -0.623 174.056 174.700 -0.036 0.000 1.040 336 T CA -0.797 61.263 62.100 -0.068 0.000 1.010 336 T CB 2.784 71.598 68.868 -0.090 0.000 1.177 336 T HN 0.144 nan 8.240 nan 0.000 0.546 337 E N 0.626 120.799 120.200 -0.046 0.000 2.304 337 E HA 0.508 4.861 4.350 0.004 0.000 0.277 337 E C -0.905 175.696 176.600 0.001 0.000 0.898 337 E CA -1.120 55.272 56.400 -0.013 0.000 0.764 337 E CB 2.341 32.034 29.700 -0.012 0.000 1.216 337 E HN 0.788 nan 8.360 nan 0.000 0.419 338 V N 1.132 121.063 119.914 0.027 0.000 2.785 338 V HA 0.336 4.458 4.120 0.004 0.000 0.300 338 V C 0.588 176.729 176.094 0.077 0.000 1.062 338 V CA -0.741 61.598 62.300 0.065 0.000 1.029 338 V CB 1.374 33.244 31.823 0.078 0.000 1.024 338 V HN 0.857 nan 8.190 nan 0.000 0.477 339 D N 2.301 122.769 120.400 0.113 0.000 2.478 339 D HA -0.059 4.583 4.640 0.004 0.000 0.234 339 D C 1.321 177.645 176.300 0.040 0.000 1.154 339 D CA 0.561 54.602 54.000 0.068 0.000 0.874 339 D CB 1.121 41.962 40.800 0.069 0.000 1.198 339 D HN 0.889 nan 8.370 nan 0.000 0.455 340 K N 3.175 123.575 120.400 -0.000 0.000 2.113 340 K HA -0.239 4.084 4.320 0.004 0.000 0.208 340 K C 1.812 178.387 176.600 -0.041 0.000 1.047 340 K CA 1.658 57.937 56.287 -0.013 0.000 0.928 340 K CB -0.267 32.220 32.500 -0.022 0.000 0.716 340 K HN 0.424 nan 8.250 nan 0.000 0.446 341 K N 0.001 120.335 120.400 -0.110 0.000 2.360 341 K HA -0.160 4.163 4.320 0.004 0.000 0.201 341 K C 1.128 177.588 176.600 -0.234 0.000 1.046 341 K CA 1.407 57.573 56.287 -0.201 0.000 0.945 341 K CB -0.191 32.124 32.500 -0.307 0.000 0.750 341 K HN 0.368 nan 8.250 nan 0.000 0.464 342 H N -0.102 118.966 119.070 -0.002 0.000 2.648 342 H HA 0.290 4.849 4.556 0.004 0.000 0.265 342 H C 2.029 177.356 175.328 -0.002 0.000 0.961 342 H CA 0.489 56.536 56.048 -0.002 0.000 1.185 342 H CB 0.465 30.230 29.762 0.005 0.000 1.449 342 H HN 0.354 nan 8.280 nan 0.000 0.523 343 A N 1.484 124.360 122.820 0.094 0.000 2.009 343 A HA -0.173 4.149 4.320 0.004 0.000 0.222 343 A C 1.907 179.516 177.584 0.042 0.000 1.175 343 A CA 1.747 53.816 52.037 0.054 0.000 0.651 343 A CB -0.521 18.494 19.000 0.025 0.000 0.815 343 A HN 0.331 nan 8.150 nan 0.000 0.459 344 A N -1.052 121.792 122.820 0.038 0.000 3.293 344 A HA 0.571 4.894 4.320 0.004 0.000 0.282 344 A C -0.299 177.307 177.584 0.038 0.000 1.394 344 A CA -0.260 51.793 52.037 0.027 0.000 1.118 344 A CB -0.517 18.490 19.000 0.012 0.000 1.133 344 A HN 0.650 nan 8.150 nan 0.000 0.627 345 L N 1.515 122.766 121.223 0.047 0.000 2.410 345 L HA 0.640 4.983 4.340 0.004 0.000 0.270 345 L C -2.521 174.366 176.870 0.029 0.000 0.983 345 L CA -1.762 53.104 54.840 0.044 0.000 0.822 345 L CB 2.111 44.210 42.059 0.067 0.000 1.285 345 L HN 0.197 nan 8.230 nan 0.000 0.409 346 P HA 0.227 nan 4.420 nan 0.000 0.271 346 P C -0.903 176.418 177.300 0.035 0.000 1.216 346 P CA -0.211 62.904 63.100 0.025 0.000 0.776 346 P CB 1.006 32.721 31.700 0.024 0.000 0.881 347 S N 1.222 116.939 115.700 0.029 0.000 2.586 347 S HA 0.415 4.888 4.470 0.004 0.000 0.274 347 S C 0.197 174.820 174.600 0.040 0.000 1.281 347 S CA -0.279 57.941 58.200 0.033 0.000 1.035 347 S CB 0.538 63.748 63.200 0.016 0.000 0.962 347 S HN 0.472 nan 8.310 nan 0.000 0.512 348 T N 2.118 116.699 114.554 0.044 0.000 2.807 348 T HA 0.458 4.811 4.350 0.004 0.000 0.279 348 T C 0.286 174.968 174.700 -0.029 0.000 0.993 348 T CA -0.744 61.363 62.100 0.012 0.000 0.970 348 T CB 1.377 70.250 68.868 0.010 0.000 0.950 348 T HN 0.666 nan 8.240 nan 0.000 0.441 349 S N 3.047 118.731 115.700 -0.027 0.000 2.603 349 S HA 0.283 4.755 4.470 0.004 0.000 0.268 349 S C 1.537 176.100 174.600 -0.061 0.000 1.317 349 S CA -0.801 57.386 58.200 -0.022 0.000 1.012 349 S CB 0.202 63.396 63.200 -0.010 0.000 0.926 349 S HN 0.633 nan 8.310 nan 0.000 0.539 350 L N 0.733 121.912 121.223 -0.074 0.000 2.127 350 L HA -0.156 4.186 4.340 0.004 0.000 0.211 350 L C 2.985 179.764 176.870 -0.153 0.000 1.089 350 L CA 1.562 56.308 54.840 -0.156 0.000 0.757 350 L CB -0.754 41.035 42.059 -0.451 0.000 0.899 350 L HN 0.772 nan 8.230 nan 0.000 0.434 351 Q N 0.603 120.359 119.800 -0.074 0.000 2.030 351 Q HA -0.235 4.108 4.340 0.004 0.000 0.204 351 Q C 1.776 177.878 176.000 0.169 0.000 0.986 351 Q CA 2.103 57.960 55.803 0.090 0.000 0.843 351 Q CB -0.137 28.658 28.738 0.095 0.000 0.904 351 Q HN 0.390 nan 8.270 nan 0.000 0.420 352 D N -0.760 119.727 120.400 0.144 0.000 2.144 352 D HA -0.108 4.535 4.640 0.004 0.000 0.200 352 D C 1.707 177.983 176.300 -0.040 0.000 0.978 352 D CA 0.542 54.645 54.000 0.172 0.000 0.833 352 D CB -0.124 40.709 40.800 0.055 0.000 0.961 352 D HN 0.195 nan 8.370 nan 0.000 0.470 353 L N -0.658 120.447 121.223 -0.195 0.000 2.093 353 L HA -0.077 4.266 4.340 0.004 0.000 0.208 353 L C 1.593 178.182 176.870 -0.468 0.000 1.085 353 L CA 1.513 56.057 54.840 -0.493 0.000 0.755 353 L CB -0.295 41.348 42.059 -0.693 0.000 0.904 353 L HN -0.027 nan 8.230 nan 0.000 0.435 354 F N -3.212 116.558 119.950 -0.299 0.000 2.717 354 F HA 0.149 4.678 4.527 0.004 0.000 0.297 354 F C 2.028 177.557 175.800 -0.451 0.000 1.113 354 F CA 0.131 57.939 58.000 -0.320 0.000 1.319 354 F CB 0.025 38.776 39.000 -0.415 0.000 1.097 354 F HN 0.114 nan 8.300 nan 0.000 0.595 355 H N -2.274 116.739 119.070 -0.094 0.000 2.986 355 H HA 0.275 4.834 4.556 0.004 0.000 0.267 355 H C 0.792 175.778 175.328 -0.571 0.000 1.072 355 H CA 0.575 56.428 56.048 -0.323 0.000 1.202 355 H CB 0.497 29.985 29.762 -0.455 0.000 1.535 355 H HN 0.302 nan 8.280 nan 0.000 0.522 356 H N -1.207 117.900 119.070 0.061 0.000 3.771 356 H HA 0.296 4.855 4.556 0.004 0.000 0.260 356 H C 1.947 177.262 175.328 -0.022 0.000 1.158 356 H CA 0.577 56.638 56.048 0.022 0.000 1.170 356 H CB 0.464 30.238 29.762 0.019 0.000 1.539 356 H HN 0.190 nan 8.280 nan 0.000 0.634 357 A N 0.910 123.736 122.820 0.011 0.000 2.131 357 A HA -0.154 4.169 4.320 0.004 0.000 0.220 357 A C 1.419 178.995 177.584 -0.012 0.000 1.158 357 A CA 1.808 53.822 52.037 -0.039 0.000 0.665 357 A CB -0.109 18.804 19.000 -0.146 0.000 0.795 357 A HN 0.158 nan 8.150 nan 0.000 0.460 358 D N -1.620 118.770 120.400 -0.017 0.000 2.398 358 D HA 0.069 4.711 4.640 0.004 0.000 0.210 358 D C 1.500 177.807 176.300 0.012 0.000 1.094 358 D CA 1.055 55.044 54.000 -0.019 0.000 0.839 358 D CB 0.453 41.221 40.800 -0.053 0.000 0.963 358 D HN 0.572 nan 8.370 nan 0.000 0.506 359 S N -1.380 114.347 115.700 0.045 0.000 2.589 359 S HA 0.051 4.523 4.470 0.004 0.000 0.235 359 S C 0.508 175.147 174.600 0.065 0.000 1.051 359 S CA -0.455 57.780 58.200 0.059 0.000 0.978 359 S CB 1.160 64.410 63.200 0.084 0.000 0.929 359 S HN -0.070 nan 8.310 nan 0.000 0.523 360 D N 2.441 122.887 120.400 0.076 0.000 2.277 360 D HA 0.176 4.818 4.640 0.004 0.000 0.249 360 D C 0.850 177.178 176.300 0.046 0.000 1.134 360 D CA -0.089 53.944 54.000 0.055 0.000 0.863 360 D CB 1.526 42.361 40.800 0.058 0.000 1.143 360 D HN 0.246 nan 8.370 nan 0.000 0.458 361 K N 3.267 123.686 120.400 0.032 0.000 2.044 361 K HA -0.234 4.089 4.320 0.004 0.000 0.210 361 K C 1.187 177.809 176.600 0.037 0.000 1.049 361 K CA 1.510 57.815 56.287 0.029 0.000 0.927 361 K CB 0.172 32.683 32.500 0.019 0.000 0.713 361 K HN 0.277 nan 8.250 nan 0.000 0.443 362 E N 0.281 120.504 120.200 0.039 0.000 2.358 362 E HA 0.015 4.368 4.350 0.004 0.000 0.195 362 E C 1.406 178.058 176.600 0.087 0.000 1.010 362 E CA 0.452 56.881 56.400 0.048 0.000 0.856 362 E CB 0.196 29.919 29.700 0.037 0.000 0.795 362 E HN 0.317 nan 8.360 nan 0.000 0.504 363 L N 0.205 121.493 121.223 0.108 0.000 2.592 363 L HA 0.063 4.406 4.340 0.004 0.000 0.227 363 L C 1.523 178.517 176.870 0.207 0.000 1.127 363 L CA 0.327 55.283 54.840 0.193 0.000 0.884 363 L CB 0.169 42.307 42.059 0.132 0.000 1.065 363 L HN 0.104 nan 8.230 nan 0.000 0.457 364 Q N -0.772 119.101 119.800 0.121 0.000 2.391 364 Q HA 0.120 4.462 4.340 0.004 0.000 0.211 364 Q C 2.258 178.300 176.000 0.070 0.000 0.908 364 Q CA 0.692 56.550 55.803 0.092 0.000 0.920 364 Q CB 0.309 29.077 28.738 0.050 0.000 1.056 364 Q HN 0.472 nan 8.270 nan 0.000 0.523 365 A N 0.350 123.202 122.820 0.054 0.000 2.067 365 A HA -0.040 4.282 4.320 0.004 0.000 0.217 365 A C 0.725 178.300 177.584 -0.015 0.000 1.156 365 A CA 0.700 52.747 52.037 0.017 0.000 0.683 365 A CB 0.228 19.233 19.000 0.009 0.000 0.808 365 A HN 0.118 nan 8.150 nan 0.000 0.455 366 Q N -0.121 119.663 119.800 -0.027 0.000 2.257 366 Q HA 0.387 4.729 4.340 0.004 0.000 0.262 366 Q C -0.662 175.206 176.000 -0.219 0.000 0.997 366 Q CA -0.177 55.506 55.803 -0.199 0.000 0.873 366 Q CB 1.442 29.935 28.738 -0.409 0.000 1.312 366 Q HN 0.514 nan 8.270 nan 0.000 0.450 367 D N -1.657 118.570 120.400 -0.289 0.000 2.474 367 D HA 0.066 4.708 4.640 0.004 0.000 0.213 367 D C -0.338 175.844 176.300 -0.197 0.000 1.120 367 D CA 0.068 54.004 54.000 -0.106 0.000 0.836 367 D CB 0.496 41.277 40.800 -0.031 0.000 1.019 367 D HN 0.235 nan 8.370 nan 0.000 0.507 368 T N 0.415 114.644 114.554 -0.542 0.000 2.823 368 T HA 0.619 4.972 4.350 0.004 0.000 0.279 368 T C -0.950 173.281 174.700 -0.782 0.000 0.998 368 T CA -0.377 61.485 62.100 -0.397 0.000 0.994 368 T CB 1.118 69.858 68.868 -0.213 0.000 0.960 368 T HN -0.077 nan 8.240 nan 0.000 0.448 369 F N 0.603 120.527 119.950 -0.043 0.000 2.645 369 F HA 0.630 5.159 4.527 0.004 0.000 0.310 369 F C 0.066 175.803 175.800 -0.106 0.000 1.102 369 F CA -1.302 56.652 58.000 -0.076 0.000 0.952 369 F CB 1.933 40.870 39.000 -0.105 0.000 1.326 369 F HN 0.285 nan 8.300 nan 0.000 0.456 370 R N 0.521 121.083 120.500 0.102 0.000 2.514 370 R HA 0.796 5.138 4.340 0.004 0.000 0.301 370 R C -1.173 175.155 176.300 0.047 0.000 0.962 370 R CA -0.187 55.931 56.100 0.030 0.000 0.882 370 R CB 1.955 32.254 30.300 -0.002 0.000 1.143 370 R HN 0.851 nan 8.270 nan 0.000 0.452 371 T N 1.925 116.503 114.554 0.038 0.000 2.821 371 T HA 0.362 4.714 4.350 0.004 0.000 0.306 371 T C -1.823 172.879 174.700 0.003 0.000 1.313 371 T CA -0.644 61.489 62.100 0.054 0.000 1.012 371 T CB 1.759 70.688 68.868 0.102 0.000 1.298 371 T HN 0.528 nan 8.240 nan 0.000 0.502 372 Q N 1.459 121.274 119.800 0.026 0.000 2.365 372 Q HA 0.839 5.181 4.340 0.004 0.000 0.269 372 Q C -1.134 174.935 176.000 0.115 0.000 1.061 372 Q CA -0.534 55.233 55.803 -0.059 0.000 0.816 372 Q CB 1.867 30.608 28.738 0.004 0.000 1.325 372 Q HN 0.635 nan 8.270 nan 0.000 0.446 373 F N -1.362 118.707 119.950 0.198 0.000 2.858 373 F HA 0.672 5.202 4.527 0.004 0.000 0.319 373 F C -1.882 173.995 175.800 0.128 0.000 1.166 373 F CA -1.744 56.351 58.000 0.158 0.000 0.899 373 F CB 0.712 39.696 39.000 -0.026 0.000 1.332 373 F HN 0.473 nan 8.300 nan 0.000 0.461 374 Y N -0.317 120.107 120.300 0.207 0.000 2.446 374 Y HA 0.819 5.371 4.550 0.004 0.000 0.345 374 Y C -1.297 174.628 175.900 0.042 0.000 0.984 374 Y CA -1.957 56.064 58.100 -0.132 0.000 1.058 374 Y CB 1.376 39.485 38.460 -0.586 0.000 1.220 374 Y HN 0.552 nan 8.280 nan 0.000 0.455 375 V N 3.333 123.281 119.914 0.058 0.000 2.455 375 V HA 0.095 4.217 4.120 0.004 0.000 0.273 375 V C 0.919 177.035 176.094 0.035 0.000 1.045 375 V CA 0.443 62.721 62.300 -0.037 0.000 0.976 375 V CB 0.796 32.529 31.823 -0.150 0.000 0.993 375 V HN 1.110 nan 8.190 nan 0.000 0.475 376 T N 1.307 115.856 114.554 -0.008 0.000 3.044 376 T HA 0.172 4.524 4.350 0.004 0.000 0.255 376 T C 0.490 175.227 174.700 0.063 0.000 1.073 376 T CA 0.254 62.386 62.100 0.053 0.000 1.125 376 T CB 0.327 69.195 68.868 0.000 0.000 0.908 376 T HN 0.554 nan 8.240 nan 0.000 0.480 377 K N -0.044 120.394 120.400 0.064 0.000 2.587 377 K HA 0.576 4.898 4.320 0.004 0.000 0.276 377 K C -2.235 174.466 176.600 0.168 0.000 0.956 377 K CA -0.931 55.417 56.287 0.103 0.000 0.857 377 K CB 1.852 34.393 32.500 0.067 0.000 1.431 377 K HN 0.167 nan 8.250 nan 0.000 0.420 378 I N 2.642 123.346 120.570 0.224 0.000 2.436 378 I HA 0.340 4.512 4.170 0.004 0.000 0.289 378 I C -0.753 175.495 176.117 0.218 0.000 1.010 378 I CA -0.676 60.800 61.300 0.292 0.000 1.098 378 I CB 2.091 40.361 38.000 0.450 0.000 1.266 378 I HN 0.552 nan 8.210 nan 0.000 0.434 379 E N 7.162 127.423 120.200 0.101 0.000 2.256 379 E HA 0.434 4.786 4.350 0.004 0.000 0.267 379 E C -2.548 174.069 176.600 0.027 0.000 0.892 379 E CA -1.957 54.500 56.400 0.094 0.000 0.775 379 E CB 2.270 32.000 29.700 0.051 0.000 1.207 379 E HN 0.297 nan 8.360 nan 0.000 0.420 380 P HA 0.025 nan 4.420 nan 0.000 0.275 380 P C 0.117 177.588 177.300 0.284 0.000 1.228 380 P CA -0.040 63.170 63.100 0.184 0.000 0.786 380 P CB 1.275 33.078 31.700 0.171 0.000 0.927 381 S N 0.459 116.271 115.700 0.185 0.000 2.359 381 S HA -0.160 4.312 4.470 0.004 0.000 0.223 381 S C 0.921 175.600 174.600 0.133 0.000 1.039 381 S CA 1.309 59.608 58.200 0.166 0.000 1.042 381 S CB -0.822 62.436 63.200 0.097 0.000 0.915 381 S HN 0.653 nan 8.310 nan 0.000 0.439 382 D N 1.565 122.015 120.400 0.084 0.000 2.363 382 D HA 0.069 4.712 4.640 0.004 0.000 0.263 382 D C 1.003 177.235 176.300 -0.113 0.000 1.258 382 D CA 0.027 54.022 54.000 -0.008 0.000 0.907 382 D CB 1.010 41.818 40.800 0.013 0.000 1.107 382 D HN -0.051 nan 8.370 nan 0.000 0.495 383 V N 5.355 125.046 119.914 -0.373 0.000 2.469 383 V HA -0.246 3.876 4.120 0.004 0.000 0.251 383 V C 2.328 178.031 176.094 -0.652 0.000 1.064 383 V CA 1.566 63.278 62.300 -0.980 0.000 1.066 383 V CB -0.388 30.841 31.823 -0.990 0.000 0.667 383 V HN 0.594 nan 8.190 nan 0.000 0.461 384 K N -0.160 120.003 120.400 -0.395 0.000 2.280 384 K HA -0.138 4.184 4.320 0.004 0.000 0.202 384 K C 1.669 178.070 176.600 -0.332 0.000 1.047 384 K CA 0.886 56.907 56.287 -0.444 0.000 0.942 384 K CB -0.075 32.115 32.500 -0.517 0.000 0.739 384 K HN 0.405 nan 8.250 nan 0.000 0.457 385 E N -0.679 119.478 120.200 -0.071 0.000 2.465 385 E HA -0.058 4.294 4.350 0.004 0.000 0.191 385 E C 1.017 177.748 176.600 0.218 0.000 1.053 385 E CA 0.165 56.623 56.400 0.098 0.000 0.869 385 E CB 0.055 29.835 29.700 0.132 0.000 0.977 385 E HN 0.340 nan 8.360 nan 0.000 0.483 386 W N 0.812 122.087 121.300 -0.042 0.000 2.363 386 W HA -0.067 4.595 4.660 0.004 0.000 0.296 386 W C 0.782 177.293 176.519 -0.013 0.000 1.212 386 W CA 0.437 57.800 57.345 0.030 0.000 1.260 386 W CB -0.309 29.209 29.460 0.097 0.000 1.131 386 W HN -0.268 nan 8.180 nan 0.000 0.530 387 V N 2.824 122.781 119.914 0.073 0.000 2.333 387 V HA 0.202 4.324 4.120 0.004 0.000 0.274 387 V C 0.344 176.403 176.094 -0.058 0.000 1.028 387 V CA -0.846 61.357 62.300 -0.162 0.000 0.851 387 V CB 0.779 32.402 31.823 -0.333 0.000 1.000 387 V HN -0.250 nan 8.190 nan 0.000 0.456 388 K N 2.718 123.085 120.400 -0.055 0.000 2.211 388 K HA 0.622 4.944 4.320 0.004 0.000 0.237 388 K C 0.291 176.893 176.600 0.003 0.000 1.002 388 K CA -0.501 55.781 56.287 -0.009 0.000 0.885 388 K CB 2.078 34.565 32.500 -0.022 0.000 1.136 388 K HN 0.731 nan 8.250 nan 0.000 0.448 389 G N 0.586 109.404 108.800 0.030 0.000 2.338 389 G HA2 0.319 4.281 3.960 0.004 0.000 0.298 389 G HA3 0.319 4.281 3.960 0.004 0.000 0.298 389 G C -1.479 173.483 174.900 0.104 0.000 1.140 389 G CA -0.061 45.067 45.100 0.046 0.000 0.860 389 G HN 0.412 nan 8.290 nan 0.000 0.470 390 Y N 2.381 122.659 120.300 -0.037 0.000 2.326 390 Y HA 0.379 4.931 4.550 0.004 0.000 0.331 390 Y C -0.740 175.147 175.900 -0.021 0.000 0.962 390 Y CA -1.657 56.423 58.100 -0.034 0.000 1.167 390 Y CB 2.007 40.446 38.460 -0.037 0.000 1.148 390 Y HN 0.482 nan 8.280 nan 0.000 0.463 391 D N 5.628 125.746 120.400 -0.470 0.000 2.411 391 D HA 0.171 4.814 4.640 0.004 0.000 0.225 391 D C 0.689 176.537 176.300 -0.754 0.000 1.156 391 D CA -0.098 53.642 54.000 -0.433 0.000 0.874 391 D CB 0.667 41.321 40.800 -0.243 0.000 1.034 391 D HN 0.768 nan 8.370 nan 0.000 0.502 392 R N 2.558 122.681 120.500 -0.629 0.000 2.417 392 R HA -0.131 4.211 4.340 0.004 0.000 0.220 392 R C 1.325 177.472 176.300 -0.255 0.000 1.128 392 R CA 0.951 56.771 56.100 -0.467 0.000 1.048 392 R CB 0.342 30.573 30.300 -0.115 0.000 0.835 392 R HN 0.430 nan 8.270 nan 0.000 0.483 393 K N -0.336 119.925 120.400 -0.232 0.000 2.139 393 K HA -0.019 4.303 4.320 0.004 0.000 0.217 393 K C 2.034 178.568 176.600 -0.110 0.000 1.025 393 K CA 1.429 57.640 56.287 -0.126 0.000 0.947 393 K CB -0.325 32.117 32.500 -0.095 0.000 0.897 393 K HN 0.123 nan 8.250 nan 0.000 0.457 394 T N 0.462 114.948 114.554 -0.113 0.000 3.118 394 T HA -0.072 4.281 4.350 0.004 0.000 0.269 394 T C 0.507 175.172 174.700 -0.058 0.000 1.166 394 T CA 0.699 62.756 62.100 -0.072 0.000 1.073 394 T CB -0.220 68.610 68.868 -0.063 0.000 0.884 394 T HN 0.162 nan 8.240 nan 0.000 0.550 395 K N -0.548 119.782 120.400 -0.115 0.000 3.349 395 K HA -0.145 4.177 4.320 0.004 0.000 0.310 395 K C -0.070 176.593 176.600 0.105 0.000 1.267 395 K CA 1.076 57.367 56.287 0.006 0.000 0.920 395 K CB -1.803 30.757 32.500 0.100 0.000 1.240 395 K HN 0.592 nan 8.250 nan 0.000 0.453 396 K N 0.995 121.384 120.400 -0.018 0.000 2.098 396 K HA 0.406 4.729 4.320 0.004 0.000 0.258 396 K C 0.500 177.138 176.600 0.064 0.000 0.973 396 K CA -0.199 56.113 56.287 0.041 0.000 0.898 396 K CB 1.450 33.950 32.500 -0.001 0.000 1.057 396 K HN 0.222 nan 8.250 nan 0.000 0.447 397 S N -0.133 115.628 115.700 0.102 0.000 2.638 397 S HA 0.736 5.208 4.470 0.004 0.000 0.302 397 S C -0.807 173.814 174.600 0.035 0.000 1.096 397 S CA -0.662 57.602 58.200 0.107 0.000 0.953 397 S CB 1.685 64.951 63.200 0.110 0.000 1.107 397 S HN 0.604 nan 8.310 nan 0.000 0.503 398 S N 0.258 115.974 115.700 0.026 0.000 2.596 398 S HA 0.671 5.144 4.470 0.004 0.000 0.270 398 S C -0.388 174.221 174.600 0.016 0.000 1.155 398 S CA -0.704 57.502 58.200 0.011 0.000 0.827 398 S CB 0.916 64.115 63.200 -0.002 0.000 1.130 398 S HN 1.241 nan 8.310 nan 0.000 0.467 399 S N -0.245 115.463 115.700 0.013 0.000 2.573 399 S HA 0.302 4.774 4.470 0.004 0.000 0.277 399 S C 0.442 175.039 174.600 -0.006 0.000 1.346 399 S CA -0.657 57.559 58.200 0.027 0.000 1.034 399 S CB -0.390 62.815 63.200 0.007 0.000 0.879 399 S HN 0.635 nan 8.310 nan 0.000 0.528 400 L N 2.966 124.201 121.223 0.020 0.000 2.700 400 L HA 0.294 4.636 4.340 0.004 0.000 0.234 400 L C 1.212 177.946 176.870 -0.228 0.000 1.156 400 L CA 0.031 54.861 54.840 -0.017 0.000 0.946 400 L CB -0.193 41.935 42.059 0.115 0.000 1.216 400 L HN 0.653 nan 8.230 nan 0.000 0.493 401 K N 1.989 122.109 120.400 -0.467 0.000 2.686 401 K HA 0.229 4.551 4.320 0.004 0.000 0.244 401 K C 0.182 176.628 176.600 -0.256 0.000 1.262 401 K CA 0.041 55.967 56.287 -0.602 0.000 1.199 401 K CB -0.438 31.738 32.500 -0.540 0.000 1.428 401 K HN 0.290 nan 8.250 nan 0.000 0.247 402 G N 1.121 109.816 108.800 -0.175 0.000 3.175 402 G HA2 0.337 4.299 3.960 0.004 0.000 0.235 402 G HA3 0.337 4.299 3.960 0.004 0.000 0.235 402 G C -0.502 174.361 174.900 -0.063 0.000 3.842 402 G CA -0.414 44.627 45.100 -0.097 0.000 0.513 402 G HN 0.649 nan 8.290 nan 0.000 0.341 403 A N -0.351 122.440 122.820 -0.047 0.000 4.772 403 A HA 0.380 4.702 4.320 0.004 0.000 0.553 403 A C 1.597 179.171 177.584 -0.018 0.000 1.107 403 A CA 0.945 52.967 52.037 -0.026 0.000 0.419 403 A CB -1.148 17.837 19.000 -0.024 0.000 3.151 403 A HN 2.229 nan 8.150 nan 0.000 0.491 404 S N -0.251 115.443 115.700 -0.010 0.000 2.575 404 S HA 0.358 4.831 4.470 0.004 0.000 0.215 404 S C 1.721 176.316 174.600 -0.008 0.000 0.966 404 S CA 1.256 59.453 58.200 -0.005 0.000 0.911 404 S CB -0.293 62.906 63.200 -0.001 0.000 0.780 404 S HN 2.285 nan 8.310 nan 0.000 0.514 405 G N 2.784 111.576 108.800 -0.013 0.000 2.422 405 G HA2 -0.130 3.832 3.960 0.004 0.000 0.218 405 G HA3 -0.130 3.832 3.960 0.004 0.000 0.218 405 G C 1.479 176.368 174.900 -0.018 0.000 1.140 405 G CA 0.388 45.479 45.100 -0.015 0.000 0.775 405 G HN 0.463 nan 8.290 nan 0.000 0.545 406 K N 0.743 121.132 120.400 -0.017 0.000 2.318 406 K HA -0.072 4.250 4.320 0.004 0.000 0.204 406 K C 1.481 178.069 176.600 -0.021 0.000 1.044 406 K CA 1.076 57.352 56.287 -0.018 0.000 0.932 406 K CB -0.637 31.857 32.500 -0.010 0.000 0.734 406 K HN 0.632 nan 8.250 nan 0.000 0.473 407 G N 0.468 109.260 108.800 -0.014 0.000 2.265 407 G HA2 -0.141 3.822 3.960 0.004 0.000 0.246 407 G HA3 -0.141 3.822 3.960 0.004 0.000 0.246 407 G C -1.790 173.118 174.900 0.014 0.000 1.299 407 G CA -0.563 44.528 45.100 -0.015 0.000 1.117 407 G HN 0.047 nan 8.290 nan 0.000 0.485 408 D N 1.758 122.181 120.400 0.039 0.000 2.351 408 D HA 0.302 4.944 4.640 0.004 0.000 0.251 408 D C 0.171 176.517 176.300 0.077 0.000 1.137 408 D CA -0.057 53.984 54.000 0.069 0.000 0.879 408 D CB 0.497 41.366 40.800 0.115 0.000 1.181 408 D HN 0.299 nan 8.370 nan 0.000 0.448 409 N N 2.332 121.051 118.700 0.031 0.000 2.442 409 N HA 0.246 4.989 4.740 0.004 0.000 0.265 409 N C 0.161 175.651 175.510 -0.033 0.000 1.138 409 N CA 0.008 53.049 53.050 -0.014 0.000 0.956 409 N CB 0.863 39.322 38.487 -0.047 0.000 1.067 409 N HN 0.436 nan 8.380 nan 0.000 0.474 410 I N -2.334 118.195 120.570 -0.070 0.000 3.074 410 I HA 0.574 4.747 4.170 0.004 0.000 0.310 410 I C -1.061 174.972 176.117 -0.140 0.000 1.153 410 I CA -1.131 60.122 61.300 -0.078 0.000 0.993 410 I CB 1.591 39.539 38.000 -0.087 0.000 1.237 410 I HN 0.049 nan 8.210 nan 0.000 0.443 411 F N 1.692 121.637 119.950 -0.008 0.000 2.411 411 F HA 0.388 4.918 4.527 0.004 0.000 0.355 411 F C 0.457 176.168 175.800 -0.148 0.000 1.117 411 F CA 0.030 58.033 58.000 0.004 0.000 1.139 411 F CB 1.426 40.495 39.000 0.114 0.000 1.120 411 F HN 0.533 nan 8.300 nan 0.000 0.493 412 Q N 4.605 124.385 119.800 -0.033 0.000 2.788 412 Q HA 0.453 4.796 4.340 0.004 0.000 0.261 412 Q C -1.819 174.054 176.000 -0.212 0.000 1.029 412 Q CA -0.302 55.261 55.803 -0.399 0.000 0.848 412 Q CB 0.886 29.321 28.738 -0.505 0.000 1.185 412 Q HN 0.496 nan 8.270 nan 0.000 0.482 413 V N 2.586 122.425 119.914 -0.124 0.000 2.581 413 V HA 0.405 4.528 4.120 0.004 0.000 0.303 413 V C -0.561 175.350 176.094 -0.305 0.000 1.041 413 V CA -0.672 61.410 62.300 -0.364 0.000 0.907 413 V CB 1.859 33.245 31.823 -0.728 0.000 0.994 413 V HN 0.633 nan 8.190 nan 0.000 0.442 414 Q N 3.698 123.296 119.800 -0.336 0.000 2.339 414 Q HA 0.514 4.857 4.340 0.004 0.000 0.268 414 Q C -1.707 174.154 176.000 -0.233 0.000 1.027 414 Q CA -0.387 55.263 55.803 -0.255 0.000 0.759 414 Q CB 1.245 29.934 28.738 -0.081 0.000 1.244 414 Q HN 0.671 nan 8.270 nan 0.000 0.464 415 F N 2.951 122.818 119.950 -0.139 0.000 2.385 415 F HA 0.343 4.873 4.527 0.004 0.000 0.336 415 F C -0.186 175.519 175.800 -0.158 0.000 1.100 415 F CA -1.099 56.818 58.000 -0.138 0.000 1.116 415 F CB 1.040 39.944 39.000 -0.160 0.000 1.166 415 F HN 0.390 nan 8.300 nan 0.000 0.511 416 L N 5.030 126.300 121.223 0.078 0.000 2.297 416 L HA 0.358 4.700 4.340 0.004 0.000 0.277 416 L C 0.004 176.785 176.870 -0.148 0.000 1.040 416 L CA -0.431 54.372 54.840 -0.062 0.000 0.867 416 L CB 0.835 42.867 42.059 -0.044 0.000 1.244 416 L HN 0.404 nan 8.230 nan 0.000 0.433 417 V N 1.497 121.247 119.914 -0.273 0.000 3.302 417 V HA 0.804 4.926 4.120 0.004 0.000 0.316 417 V C -0.288 175.596 176.094 -0.350 0.000 1.111 417 V CA -0.650 61.413 62.300 -0.395 0.000 1.029 417 V CB 2.071 33.405 31.823 -0.814 0.000 1.170 417 V HN 0.728 nan 8.190 nan 0.000 0.452 418 K N 0.104 120.221 120.400 -0.471 0.000 2.625 418 K HA 0.502 4.825 4.320 0.004 0.000 0.284 418 K C -2.220 174.158 176.600 -0.369 0.000 0.984 418 K CA -0.217 55.830 56.287 -0.400 0.000 0.865 418 K CB 1.962 34.136 32.500 -0.544 0.000 1.468 418 K HN 1.201 nan 8.250 nan 0.000 0.407 419 D N 0.623 121.022 120.400 -0.002 0.000 2.752 419 D HA 0.345 4.988 4.640 0.004 0.000 0.313 419 D C 0.497 176.942 176.300 0.241 0.000 1.225 419 D CA -0.154 53.986 54.000 0.232 0.000 0.976 419 D CB 0.683 41.591 40.800 0.179 0.000 1.443 419 D HN 0.450 nan 8.370 nan 0.000 0.515 420 A N 0.367 123.313 122.820 0.209 0.000 1.892 420 A HA -0.173 4.149 4.320 0.004 0.000 0.218 420 A C 2.044 179.655 177.584 0.044 0.000 1.188 420 A CA 3.354 55.456 52.037 0.107 0.000 0.631 420 A CB -1.344 17.666 19.000 0.017 0.000 0.822 420 A HN 0.821 nan 8.150 nan 0.000 0.447 421 S N -0.798 114.915 115.700 0.023 0.000 2.469 421 S HA -0.094 4.379 4.470 0.004 0.000 0.238 421 S C 1.331 175.942 174.600 0.018 0.000 0.998 421 S CA 1.767 59.965 58.200 -0.004 0.000 0.957 421 S CB -0.839 62.357 63.200 -0.008 0.000 0.764 421 S HN 0.924 nan 8.310 nan 0.000 0.514 422 T N -3.040 111.548 114.554 0.058 0.000 3.200 422 T HA 0.367 4.720 4.350 0.004 0.000 0.284 422 T C 1.119 175.894 174.700 0.125 0.000 1.009 422 T CA -0.125 62.040 62.100 0.109 0.000 0.907 422 T CB 0.327 69.317 68.868 0.202 0.000 1.120 422 T HN 0.174 nan 8.240 nan 0.000 0.534 423 Q N 1.586 121.456 119.800 0.116 0.000 2.112 423 Q HA 0.031 4.373 4.340 0.004 0.000 0.206 423 Q C 1.724 177.786 176.000 0.104 0.000 0.987 423 Q CA 1.800 57.689 55.803 0.144 0.000 0.858 423 Q CB -0.630 28.186 28.738 0.130 0.000 0.905 423 Q HN 0.704 nan 8.270 nan 0.000 0.420 424 L N 0.404 121.667 121.223 0.066 0.000 2.477 424 L HA 0.106 4.448 4.340 0.004 0.000 0.220 424 L C 0.487 177.379 176.870 0.036 0.000 1.106 424 L CA -0.117 54.752 54.840 0.047 0.000 0.851 424 L CB -0.612 41.466 42.059 0.033 0.000 0.994 424 L HN 0.245 nan 8.230 nan 0.000 0.462 425 N N -0.658 118.066 118.700 0.040 0.000 2.424 425 N HA -0.111 4.631 4.740 0.004 0.000 0.257 425 N C 0.177 175.689 175.510 0.005 0.000 1.250 425 N CA -0.199 52.865 53.050 0.023 0.000 0.946 425 N CB 0.082 38.592 38.487 0.038 0.000 1.175 425 N HN -0.008 nan 8.380 nan 0.000 0.477 426 N N -0.269 118.420 118.700 -0.019 0.000 2.410 426 N HA 0.034 4.776 4.740 0.004 0.000 0.231 426 N C -0.991 174.461 175.510 -0.096 0.000 1.172 426 N CA -0.333 52.692 53.050 -0.042 0.000 0.849 426 N CB -0.293 38.174 38.487 -0.033 0.000 1.116 426 N HN 0.426 nan 8.380 nan 0.000 0.485 427 N N -0.504 118.108 118.700 -0.145 0.000 2.402 427 N HA 0.293 5.035 4.740 0.004 0.000 0.294 427 N C -0.997 174.234 175.510 -0.465 0.000 1.203 427 N CA -0.208 52.631 53.050 -0.351 0.000 0.838 427 N CB 1.965 40.141 38.487 -0.519 0.000 1.306 427 N HN -0.086 nan 8.380 nan 0.000 0.510 428 T N 0.272 114.438 114.554 -0.647 0.000 2.971 428 T HA 0.560 4.912 4.350 0.004 0.000 0.304 428 T C -1.676 172.555 174.700 -0.781 0.000 1.038 428 T CA -0.444 61.336 62.100 -0.534 0.000 1.007 428 T CB 0.030 68.730 68.868 -0.279 0.000 1.055 428 T HN 0.260 nan 8.240 nan 0.000 0.451 429 Y N 2.434 122.453 120.300 -0.470 0.000 2.387 429 Y HA 0.588 5.140 4.550 0.004 0.000 0.336 429 Y C 1.081 176.718 175.900 -0.439 0.000 1.067 429 Y CA -1.127 56.551 58.100 -0.703 0.000 1.114 429 Y CB 1.128 38.677 38.460 -1.517 0.000 1.208 429 Y HN 0.354 nan 8.280 nan 0.000 0.458 430 R N 1.898 122.356 120.500 -0.070 0.000 2.298 430 R HA 0.550 4.893 4.340 0.004 0.000 0.310 430 R C -1.384 175.018 176.300 0.170 0.000 1.068 430 R CA -0.463 55.668 56.100 0.051 0.000 0.957 430 R CB 0.811 31.169 30.300 0.097 0.000 1.003 430 R HN 0.429 nan 8.270 nan 0.000 0.454 431 V N 6.147 126.078 119.914 0.028 0.000 2.569 431 V HA 0.348 4.470 4.120 0.004 0.000 0.301 431 V C -0.363 175.676 176.094 -0.092 0.000 1.044 431 V CA -0.775 61.541 62.300 0.027 0.000 0.874 431 V CB 1.754 33.522 31.823 -0.093 0.000 1.002 431 V HN 0.569 nan 8.190 nan 0.000 0.424 432 L N 4.676 125.778 121.223 -0.202 0.000 2.334 432 L HA 0.699 5.042 4.340 0.004 0.000 0.272 432 L C -0.581 176.086 176.870 -0.338 0.000 1.020 432 L CA -0.815 53.776 54.840 -0.415 0.000 0.812 432 L CB 1.714 43.235 42.059 -0.897 0.000 1.264 432 L HN 0.469 nan 8.230 nan 0.000 0.439 433 L N 2.354 123.399 121.223 -0.296 0.000 2.502 433 L HA 0.414 4.757 4.340 0.004 0.000 0.247 433 L C -1.347 175.605 176.870 0.136 0.000 1.180 433 L CA -0.004 54.704 54.840 -0.219 0.000 0.956 433 L CB -0.017 41.723 42.059 -0.530 0.000 1.282 433 L HN 0.292 nan 8.230 nan 0.000 0.470 434 Y N 1.330 121.534 120.300 -0.159 0.000 2.504 434 Y HA 0.306 4.859 4.550 0.004 0.000 0.339 434 Y C 1.577 177.429 175.900 -0.079 0.000 0.974 434 Y CA -1.017 57.010 58.100 -0.123 0.000 1.232 434 Y CB 0.939 39.302 38.460 -0.161 0.000 1.108 434 Y HN 0.558 nan 8.280 nan 0.000 0.509 435 T N -1.928 112.689 114.554 0.105 0.000 3.188 435 T HA -0.072 4.281 4.350 0.004 0.000 0.250 435 T C 1.511 176.221 174.700 0.016 0.000 1.077 435 T CA -0.081 62.073 62.100 0.091 0.000 0.967 435 T CB 0.135 69.122 68.868 0.199 0.000 1.006 435 T HN 0.549 nan 8.240 nan 0.000 0.552 436 Q N 2.023 121.757 119.800 -0.110 0.000 2.197 436 Q HA -0.200 4.143 4.340 0.004 0.000 0.207 436 Q C 0.581 176.544 176.000 -0.063 0.000 0.984 436 Q CA 1.789 57.459 55.803 -0.221 0.000 0.869 436 Q CB -0.576 27.712 28.738 -0.750 0.000 0.906 436 Q HN 0.519 nan 8.270 nan 0.000 0.426 437 D N -0.341 120.045 120.400 -0.023 0.000 2.340 437 D HA 0.219 4.862 4.640 0.004 0.000 0.217 437 D C 0.878 177.205 176.300 0.045 0.000 1.081 437 D CA 0.795 54.812 54.000 0.028 0.000 0.842 437 D CB 0.904 41.723 40.800 0.031 0.000 0.934 437 D HN 0.525 nan 8.370 nan 0.000 0.511 438 G N 0.924 109.755 108.800 0.051 0.000 2.254 438 G HA2 -0.247 3.715 3.960 0.004 0.000 0.225 438 G HA3 -0.247 3.715 3.960 0.004 0.000 0.225 438 G C 0.375 175.317 174.900 0.071 0.000 1.003 438 G CA -0.345 44.795 45.100 0.067 0.000 0.622 438 G HN 0.314 nan 8.290 nan 0.000 0.507 439 L N 1.478 122.737 121.223 0.060 0.000 2.534 439 L HA 0.402 4.744 4.340 0.004 0.000 0.271 439 L C 1.750 178.655 176.870 0.059 0.000 1.178 439 L CA 1.040 55.915 54.840 0.059 0.000 0.907 439 L CB 0.075 42.163 42.059 0.048 0.000 1.164 439 L HN 1.194 nan 8.230 nan 0.000 0.482 440 G N 2.758 111.598 108.800 0.066 0.000 2.221 440 G HA2 -0.317 3.646 3.960 0.004 0.000 0.265 440 G HA3 -0.317 3.646 3.960 0.004 0.000 0.265 440 G C 0.942 175.886 174.900 0.073 0.000 1.041 440 G CA 0.352 45.488 45.100 0.061 0.000 0.807 440 G HN 0.915 nan 8.290 nan 0.000 0.502 441 A N -0.472 122.417 122.820 0.114 0.000 2.121 441 A HA 0.112 4.435 4.320 0.004 0.000 0.218 441 A C 1.869 179.576 177.584 0.204 0.000 1.154 441 A CA 1.666 53.815 52.037 0.186 0.000 0.679 441 A CB -0.119 18.981 19.000 0.167 0.000 0.795 441 A HN 0.468 nan 8.150 nan 0.000 0.458 442 N N -1.746 117.034 118.700 0.133 0.000 2.200 442 N HA 0.094 4.837 4.740 0.004 0.000 0.224 442 N C 0.752 176.292 175.510 0.050 0.000 1.179 442 N CA -0.190 52.932 53.050 0.120 0.000 0.877 442 N CB -0.027 38.514 38.487 0.090 0.000 1.072 442 N HN 0.468 nan 8.380 nan 0.000 0.519 443 F N 1.055 120.891 119.950 -0.189 0.000 2.115 443 F HA -0.172 4.357 4.527 0.004 0.000 0.300 443 F C 1.124 176.715 175.800 -0.348 0.000 1.092 443 F CA 1.712 59.503 58.000 -0.348 0.000 1.245 443 F CB -0.161 38.470 39.000 -0.615 0.000 0.995 443 F HN -0.063 nan 8.300 nan 0.000 0.481 444 F N 0.197 120.168 119.950 0.036 0.000 2.765 444 F HA 0.142 4.671 4.527 0.004 0.000 0.302 444 F C 0.855 176.673 175.800 0.031 0.000 1.111 444 F CA 0.141 58.153 58.000 0.019 0.000 1.359 444 F CB -0.316 38.731 39.000 0.079 0.000 1.097 444 F HN -0.051 nan 8.300 nan 0.000 0.577 445 N N 0.503 119.301 118.700 0.162 0.000 2.741 445 N HA -0.167 4.575 4.740 0.004 0.000 0.250 445 N C -1.049 174.580 175.510 0.197 0.000 1.115 445 N CA 0.526 53.655 53.050 0.133 0.000 0.724 445 N CB -1.554 36.980 38.487 0.077 0.000 1.090 445 N HN 0.094 nan 8.380 nan 0.000 0.558 446 V N 0.702 120.798 119.914 0.303 0.000 2.532 446 V HA 0.180 4.303 4.120 0.004 0.000 0.294 446 V C 0.103 176.457 176.094 0.432 0.000 1.036 446 V CA -1.027 61.472 62.300 0.333 0.000 0.876 446 V CB 2.266 34.317 31.823 0.381 0.000 1.012 446 V HN -0.065 nan 8.190 nan 0.000 0.432 447 K N 3.104 123.673 120.400 0.281 0.000 2.401 447 K HA 0.435 4.757 4.320 0.004 0.000 0.278 447 K C 0.611 177.321 176.600 0.183 0.000 1.018 447 K CA 0.059 56.494 56.287 0.247 0.000 0.981 447 K CB 1.016 33.601 32.500 0.143 0.000 0.933 447 K HN 0.856 nan 8.250 nan 0.000 0.477 448 A N 2.775 125.652 122.820 0.094 0.000 2.587 448 A HA 0.021 4.344 4.320 0.004 0.000 0.235 448 A C 0.178 177.678 177.584 -0.140 0.000 1.044 448 A CA 0.567 52.441 52.037 -0.273 0.000 0.754 448 A CB -0.005 18.819 19.000 -0.292 0.000 0.968 448 A HN 0.721 nan 8.150 nan 0.000 0.509 449 D N 0.171 120.462 120.400 -0.181 0.000 2.648 449 D HA 0.093 4.736 4.640 0.004 0.000 0.244 449 D C -0.927 175.321 176.300 -0.087 0.000 1.244 449 D CA -0.571 53.379 54.000 -0.083 0.000 0.772 449 D CB 0.859 41.641 40.800 -0.030 0.000 1.379 449 D HN 0.420 nan 8.370 nan 0.000 0.428 450 N N 2.448 121.127 118.700 -0.036 0.000 2.399 450 N HA 0.009 4.752 4.740 0.004 0.000 0.284 450 N C 1.104 176.595 175.510 -0.032 0.000 1.283 450 N CA 0.224 53.275 53.050 0.002 0.000 0.972 450 N CB 0.048 38.560 38.487 0.042 0.000 1.328 450 N HN 0.438 nan 8.380 nan 0.000 0.486 451 L N 2.782 123.933 121.223 -0.120 0.000 2.456 451 L HA -0.116 4.227 4.340 0.004 0.000 0.224 451 L C 1.690 178.422 176.870 -0.230 0.000 1.148 451 L CA 0.569 55.293 54.840 -0.193 0.000 0.825 451 L CB -0.426 41.474 42.059 -0.265 0.000 0.937 451 L HN 0.563 nan 8.230 nan 0.000 0.450 452 H N 0.485 119.526 119.070 -0.048 0.000 2.470 452 H HA -0.014 4.545 4.556 0.004 0.000 0.289 452 H C 1.700 177.007 175.328 -0.034 0.000 1.033 452 H CA 1.039 57.062 56.048 -0.041 0.000 1.331 452 H CB 0.418 30.159 29.762 -0.034 0.000 1.414 452 H HN 0.425 nan 8.280 nan 0.000 0.545 453 K N 0.089 120.531 120.400 0.071 0.000 2.329 453 K HA 0.017 4.340 4.320 0.004 0.000 0.198 453 K C 0.727 177.330 176.600 0.006 0.000 1.085 453 K CA -0.151 56.157 56.287 0.035 0.000 0.961 453 K CB 0.584 33.105 32.500 0.034 0.000 0.971 453 K HN -0.097 nan 8.250 nan 0.000 0.502 454 N N 1.555 120.251 118.700 -0.007 0.000 2.482 454 N HA 0.123 4.865 4.740 0.004 0.000 0.242 454 N C 0.297 175.792 175.510 -0.025 0.000 1.100 454 N CA -0.115 52.928 53.050 -0.012 0.000 0.946 454 N CB 1.134 39.615 38.487 -0.010 0.000 1.227 454 N HN 0.176 nan 8.380 nan 0.000 0.508 455 A N 3.356 126.163 122.820 -0.020 0.000 1.933 455 A HA -0.131 4.191 4.320 0.004 0.000 0.218 455 A C 1.665 179.234 177.584 -0.025 0.000 1.175 455 A CA 1.258 53.278 52.037 -0.029 0.000 0.628 455 A CB -0.180 18.808 19.000 -0.020 0.000 0.814 455 A HN 0.669 nan 8.150 nan 0.000 0.444 456 D N 0.122 120.516 120.400 -0.010 0.000 2.144 456 D HA -0.099 4.543 4.640 0.004 0.000 0.199 456 D C 2.215 178.518 176.300 0.004 0.000 0.984 456 D CA 1.531 55.531 54.000 0.000 0.000 0.834 456 D CB -0.209 40.597 40.800 0.011 0.000 0.955 456 D HN 0.463 nan 8.370 nan 0.000 0.465 457 A N 1.199 124.020 122.820 0.003 0.000 1.872 457 A HA -0.137 4.186 4.320 0.004 0.000 0.214 457 A C 2.198 179.769 177.584 -0.022 0.000 1.187 457 A CA 1.190 53.237 52.037 0.017 0.000 0.614 457 A CB -0.466 18.547 19.000 0.022 0.000 0.826 457 A HN 0.081 nan 8.150 nan 0.000 0.442 458 R N -0.227 120.231 120.500 -0.070 0.000 2.091 458 R HA -0.233 4.109 4.340 0.004 0.000 0.238 458 R C 2.150 178.365 176.300 -0.141 0.000 1.136 458 R CA 2.136 58.151 56.100 -0.141 0.000 0.959 458 R CB -0.202 30.005 30.300 -0.156 0.000 0.856 458 R HN 0.344 nan 8.270 nan 0.000 0.437 459 K N 1.066 121.414 120.400 -0.085 0.000 2.026 459 K HA -0.136 4.187 4.320 0.004 0.000 0.208 459 K C 1.910 178.480 176.600 -0.050 0.000 1.048 459 K CA 1.825 58.071 56.287 -0.068 0.000 0.929 459 K CB -0.133 32.345 32.500 -0.036 0.000 0.713 459 K HN 0.096 nan 8.250 nan 0.000 0.439 460 K N -0.054 120.335 120.400 -0.019 0.000 2.057 460 K HA -0.064 4.258 4.320 0.004 0.000 0.207 460 K C 2.013 178.619 176.600 0.011 0.000 1.049 460 K CA 1.564 57.863 56.287 0.020 0.000 0.931 460 K CB -0.128 32.407 32.500 0.059 0.000 0.714 460 K HN 0.134 nan 8.250 nan 0.000 0.440 461 L N 0.502 121.692 121.223 -0.056 0.000 2.056 461 L HA -0.168 4.175 4.340 0.004 0.000 0.207 461 L C 2.122 178.841 176.870 -0.252 0.000 1.078 461 L CA 1.268 56.018 54.840 -0.151 0.000 0.749 461 L CB -0.402 41.490 42.059 -0.279 0.000 0.901 461 L HN 0.229 nan 8.230 nan 0.000 0.433 462 E N 0.202 120.238 120.200 -0.272 0.000 2.110 462 E HA -0.224 4.129 4.350 0.004 0.000 0.193 462 E C 1.662 178.217 176.600 -0.076 0.000 0.988 462 E CA 1.298 57.557 56.400 -0.235 0.000 0.804 462 E CB -0.084 29.503 29.700 -0.188 0.000 0.745 462 E HN 0.480 nan 8.360 nan 0.000 0.458 463 D N 0.252 120.636 120.400 -0.026 0.000 2.097 463 D HA -0.075 4.568 4.640 0.004 0.000 0.197 463 D C 2.076 178.427 176.300 0.085 0.000 0.984 463 D CA 0.926 54.943 54.000 0.029 0.000 0.826 463 D CB -0.265 40.557 40.800 0.037 0.000 0.973 463 D HN -0.035 nan 8.370 nan 0.000 0.460 464 S N 0.598 116.379 115.700 0.135 0.000 2.399 464 S HA -0.131 4.341 4.470 0.004 0.000 0.231 464 S C 2.092 176.875 174.600 0.306 0.000 1.022 464 S CA 1.011 59.361 58.200 0.250 0.000 0.983 464 S CB -0.205 63.227 63.200 0.387 0.000 0.803 464 S HN 0.363 nan 8.310 nan 0.000 0.480 465 A N 1.517 124.518 122.820 0.302 0.000 1.933 465 A HA -0.143 4.180 4.320 0.004 0.000 0.218 465 A C 2.037 179.746 177.584 0.209 0.000 1.175 465 A CA 1.396 53.651 52.037 0.363 0.000 0.628 465 A CB -0.464 18.684 19.000 0.246 0.000 0.814 465 A HN 0.524 nan 8.150 nan 0.000 0.444 466 E N -0.819 119.455 120.200 0.124 0.000 2.107 466 E HA -0.112 4.240 4.350 0.004 0.000 0.191 466 E C 1.868 178.511 176.600 0.072 0.000 0.982 466 E CA 0.871 57.320 56.400 0.082 0.000 0.809 466 E CB -0.159 29.570 29.700 0.048 0.000 0.756 466 E HN 0.523 nan 8.360 nan 0.000 0.459 467 L N 0.425 121.693 121.223 0.076 0.000 2.005 467 L HA -0.186 4.157 4.340 0.004 0.000 0.207 467 L C 2.255 179.142 176.870 0.029 0.000 1.072 467 L CA 1.226 56.086 54.840 0.034 0.000 0.744 467 L CB -0.321 41.757 42.059 0.032 0.000 0.895 467 L HN 0.130 nan 8.230 nan 0.000 0.433 468 L N -0.928 120.347 121.223 0.085 0.000 2.127 468 L HA -0.228 4.114 4.340 0.004 0.000 0.211 468 L C 2.307 179.193 176.870 0.027 0.000 1.089 468 L CA 1.822 56.692 54.840 0.050 0.000 0.757 468 L CB -0.933 41.186 42.059 0.100 0.000 0.899 468 L HN 0.505 nan 8.230 nan 0.000 0.434 469 T N -3.936 110.661 114.554 0.071 0.000 3.060 469 T HA 0.006 4.358 4.350 0.004 0.000 0.249 469 T C 0.813 175.550 174.700 0.063 0.000 1.079 469 T CA -0.325 61.822 62.100 0.077 0.000 1.013 469 T CB 0.032 68.965 68.868 0.109 0.000 0.975 469 T HN 0.101 nan 8.240 nan 0.000 0.518 470 K N 1.122 121.542 120.400 0.034 0.000 2.326 470 K HA 0.231 4.553 4.320 0.004 0.000 0.275 470 K C -0.205 176.400 176.600 0.008 0.000 1.018 470 K CA -0.849 55.457 56.287 0.031 0.000 0.962 470 K CB 0.183 32.682 32.500 -0.001 0.000 0.953 470 K HN 0.193 nan 8.250 nan 0.000 0.475 471 F N 4.730 124.633 119.950 -0.078 0.000 2.595 471 F HA -0.035 4.495 4.527 0.004 0.000 0.359 471 F C 0.884 176.601 175.800 -0.139 0.000 1.147 471 F CA 0.888 58.812 58.000 -0.127 0.000 1.341 471 F CB 0.097 39.036 39.000 -0.101 0.000 1.104 471 F HN 0.972 nan 8.300 nan 0.000 0.603 472 N N 1.453 119.297 118.700 -1.427 0.000 2.936 472 N HA -0.240 4.502 4.740 0.004 0.000 0.236 472 N C -0.507 174.752 175.510 -0.418 0.000 0.930 472 N CA 1.173 53.596 53.050 -1.046 0.000 0.966 472 N CB -1.247 36.614 38.487 -1.043 0.000 1.090 472 N HN 0.479 nan 8.380 nan 0.000 0.592 473 S N 0.109 115.558 115.700 -0.418 0.000 2.513 473 S HA 0.548 5.020 4.470 0.004 0.000 0.276 473 S C -0.388 174.013 174.600 -0.331 0.000 1.254 473 S CA -0.196 57.858 58.200 -0.243 0.000 1.053 473 S CB 0.849 63.941 63.200 -0.179 0.000 0.958 473 S HN 0.221 nan 8.310 nan 0.000 0.491 474 Y N 0.556 120.774 120.300 -0.137 0.000 2.633 474 Y HA 0.640 5.193 4.550 0.004 0.000 0.339 474 Y C -0.257 175.552 175.900 -0.151 0.000 1.045 474 Y CA -0.990 57.057 58.100 -0.088 0.000 1.098 474 Y CB 1.399 39.822 38.460 -0.062 0.000 1.296 474 Y HN 0.281 nan 8.280 nan 0.000 0.494 475 V N 1.408 121.249 119.914 -0.122 0.000 2.525 475 V HA 0.242 4.364 4.120 0.004 0.000 0.299 475 V C -1.368 174.480 176.094 -0.410 0.000 1.034 475 V CA -0.814 61.300 62.300 -0.311 0.000 0.863 475 V CB 1.633 33.140 31.823 -0.527 0.000 0.999 475 V HN 0.692 nan 8.190 nan 0.000 0.423 476 D N 4.310 124.596 120.400 -0.189 0.000 2.443 476 D HA 0.668 5.311 4.640 0.004 0.000 0.221 476 D C -0.186 176.057 176.300 -0.094 0.000 1.097 476 D CA 0.109 54.027 54.000 -0.136 0.000 0.865 476 D CB 1.345 42.113 40.800 -0.053 0.000 1.034 476 D HN 0.783 nan 8.370 nan 0.000 0.511 477 A N 2.934 125.689 122.820 -0.109 0.000 2.454 477 A HA 0.658 4.981 4.320 0.004 0.000 0.302 477 A C -0.984 176.617 177.584 0.028 0.000 1.079 477 A CA -0.728 51.314 52.037 0.008 0.000 0.731 477 A CB 1.672 20.725 19.000 0.088 0.000 1.299 477 A HN 0.307 nan 8.150 nan 0.000 0.413 478 V N 1.568 121.490 119.914 0.013 0.000 2.539 478 V HA 0.587 4.709 4.120 0.004 0.000 0.292 478 V C 0.131 176.238 176.094 0.022 0.000 1.045 478 V CA -0.115 62.151 62.300 -0.057 0.000 0.945 478 V CB 1.256 32.925 31.823 -0.258 0.000 0.993 478 V HN 1.143 nan 8.190 nan 0.000 0.464 479 V N 1.898 121.849 119.914 0.061 0.000 3.040 479 V HA 0.772 4.895 4.120 0.004 0.000 0.312 479 V C -0.762 175.450 176.094 0.197 0.000 1.115 479 V CA -0.841 61.544 62.300 0.142 0.000 0.998 479 V CB 2.016 33.947 31.823 0.181 0.000 1.042 479 V HN 0.898 nan 8.190 nan 0.000 0.433 480 E N 1.760 122.080 120.200 0.200 0.000 2.187 480 E HA 0.469 4.821 4.350 0.004 0.000 0.268 480 E C -0.575 176.141 176.600 0.194 0.000 0.896 480 E CA -0.900 55.604 56.400 0.174 0.000 0.766 480 E CB 1.918 31.666 29.700 0.080 0.000 1.142 480 E HN 0.788 nan 8.360 nan 0.000 0.408 481 R N 4.297 124.910 120.500 0.188 0.000 2.242 481 R HA 0.231 4.573 4.340 0.004 0.000 0.334 481 R C -0.620 175.632 176.300 -0.081 0.000 1.071 481 R CA -0.069 55.992 56.100 -0.065 0.000 0.922 481 R CB 0.423 30.724 30.300 0.001 0.000 1.023 481 R HN 0.457 nan 8.270 nan 0.000 0.458 482 R N 3.519 123.953 120.500 -0.111 0.000 2.451 482 R HA 0.078 4.420 4.340 0.004 0.000 0.307 482 R C -0.737 175.539 176.300 -0.041 0.000 0.965 482 R CA -0.677 55.397 56.100 -0.043 0.000 0.865 482 R CB 0.975 31.280 30.300 0.008 0.000 1.174 482 R HN 0.798 nan 8.270 nan 0.000 0.455 483 N N 2.517 121.173 118.700 -0.073 0.000 2.688 483 N HA -0.230 4.512 4.740 0.004 0.000 0.258 483 N C 0.545 175.858 175.510 -0.327 0.000 1.016 483 N CA 1.571 54.561 53.050 -0.101 0.000 0.747 483 N CB -0.803 37.703 38.487 0.032 0.000 0.895 483 N HN 1.044 nan 8.380 nan 0.000 0.543 484 G N -1.637 106.894 108.800 -0.448 0.000 2.189 484 G HA2 -0.316 3.647 3.960 0.004 0.000 0.267 484 G HA3 -0.316 3.647 3.960 0.004 0.000 0.267 484 G C 0.134 174.440 174.900 -0.989 0.000 0.975 484 G CA 0.678 45.347 45.100 -0.718 0.000 0.644 484 G HN 0.516 nan 8.290 nan 0.000 0.537 485 F N -1.340 118.371 119.950 -0.398 0.000 2.598 485 F HA 0.719 5.248 4.527 0.004 0.000 0.327 485 F C 0.055 175.550 175.800 -0.509 0.000 1.057 485 F CA -1.402 56.365 58.000 -0.390 0.000 0.957 485 F CB 1.447 40.295 39.000 -0.252 0.000 1.278 485 F HN -0.051 nan 8.300 nan 0.000 0.484 486 Y N 2.373 122.700 120.300 0.046 0.000 2.388 486 Y HA 0.505 5.057 4.550 0.004 0.000 0.328 486 Y C -0.963 174.915 175.900 -0.037 0.000 0.963 486 Y CA -0.912 57.173 58.100 -0.026 0.000 1.240 486 Y CB 1.037 39.441 38.460 -0.092 0.000 1.118 486 Y HN 0.199 nan 8.280 nan 0.000 0.484 487 L N 4.691 125.970 121.223 0.092 0.000 2.295 487 L HA 0.417 4.759 4.340 0.004 0.000 0.285 487 L C 0.057 176.951 176.870 0.040 0.000 1.035 487 L CA -0.420 54.416 54.840 -0.008 0.000 0.806 487 L CB 0.891 42.922 42.059 -0.046 0.000 1.214 487 L HN 0.530 nan 8.230 nan 0.000 0.426 488 I N 3.863 124.432 120.570 -0.003 0.000 2.692 488 I HA 0.170 4.343 4.170 0.004 0.000 0.284 488 I C 0.295 176.430 176.117 0.030 0.000 1.159 488 I CA 0.121 61.434 61.300 0.021 0.000 1.423 488 I CB 0.314 38.274 38.000 -0.067 0.000 1.380 488 I HN 0.701 nan 8.210 nan 0.000 0.580 489 K N 3.912 124.350 120.400 0.064 0.000 2.568 489 K HA 0.288 4.610 4.320 0.004 0.000 0.273 489 K C -1.151 175.508 176.600 0.097 0.000 0.951 489 K CA -0.800 55.532 56.287 0.076 0.000 0.854 489 K CB 1.686 34.228 32.500 0.070 0.000 1.424 489 K HN 0.531 nan 8.250 nan 0.000 0.427 490 D N 0.681 121.151 120.400 0.117 0.000 2.708 490 D HA -0.125 4.517 4.640 0.004 0.000 0.236 490 D C -1.073 175.302 176.300 0.125 0.000 1.146 490 D CA 1.563 55.647 54.000 0.141 0.000 0.662 490 D CB -1.328 39.622 40.800 0.249 0.000 1.059 490 D HN 0.704 nan 8.370 nan 0.000 0.428 491 T N 0.494 115.122 114.554 0.123 0.000 2.928 491 T HA 0.474 4.827 4.350 0.004 0.000 0.296 491 T C 0.073 174.790 174.700 0.028 0.000 1.000 491 T CA -0.849 61.320 62.100 0.115 0.000 0.989 491 T CB 2.520 71.522 68.868 0.224 0.000 1.005 491 T HN -0.041 nan 8.240 nan 0.000 0.442 492 K N 2.361 122.697 120.400 -0.108 0.000 2.324 492 K HA 0.547 4.869 4.320 0.004 0.000 0.253 492 K C -0.535 175.851 176.600 -0.357 0.000 0.932 492 K CA -0.880 55.258 56.287 -0.247 0.000 0.799 492 K CB 2.430 34.861 32.500 -0.116 0.000 1.154 492 K HN 0.420 nan 8.250 nan 0.000 0.425 493 L N 3.601 124.508 121.223 -0.525 0.000 2.456 493 L HA 0.111 4.454 4.340 0.004 0.000 0.272 493 L C 1.140 177.909 176.870 -0.168 0.000 1.189 493 L CA 0.269 54.891 54.840 -0.363 0.000 0.846 493 L CB 0.294 42.173 42.059 -0.300 0.000 1.111 493 L HN 0.714 nan 8.230 nan 0.000 0.475 494 I N -1.386 119.119 120.570 -0.107 0.000 4.009 494 I HA 0.266 4.438 4.170 0.004 0.000 0.331 494 I C -0.392 175.482 176.117 -0.404 0.000 1.462 494 I CA -0.422 60.748 61.300 -0.216 0.000 1.117 494 I CB 0.122 37.973 38.000 -0.249 0.000 1.091 494 I HN 0.323 nan 8.210 nan 0.000 0.410 495 Y N 0.000 120.272 120.300 -0.046 0.000 2.660 495 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 495 Y CA 0.000 58.088 58.100 -0.019 0.000 1.940 495 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758