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 2ahu_1_A DATA FIRST_RESID 4 DATA SEQUENCE VKPPRINGRV PVLSAQEAVN YIPDEATLCV LGAGGGILEA TTLITALADK DATA SEQUENCE YKQTQTPRNL SIISPTGLGD RADRGISPLA QEGLVKWALC GHWGQSPRIS DATA SEQUENCE DLAEQNKIIA YNYPQGVLTQ TLRAAAAHQP GIISDIGIGT FVDPRQQGGK DATA SEQUENCE LNEVTKEDLI KLVEFDNKEY LYYKAIAPDI AFIRATTCDS EGYATFEDEV DATA SEQUENCE XYLDALVIAQ AVHNNGGIVX XQVQKXVKKA TLHPKSVRIP GYLVDIVVVD DATA SEQUENCE PDQSQLYGGA PVNRFISGDF TLDXXXXXXL PLNQRKLVAR RALFEXRKGA DATA SEQUENCE VGNVGVGIAD GIGLVAREEG CADDFILTVE TGPIGGITSX XXXXGANVNT DATA SEQUENCE RAILDXTSQF DFYHGGGLDV CYLSFAEVDQ HGNVGVHKFN GKIXGTGGFI DATA SEQUENCE DISATSKKII FCGTLTAGSL KTEIADGKLN IVQEGRVKKF IRELPEITFS DATA SEQUENCE GKIALERGLD VRYITERAVF TLKEDGLHLI EIAPGVDLQK DILDKXDFTP DATA SEQUENCE VISPELKLXD ERLFIDAAXG FVLPEA 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.207 176.094 0.188 0.000 1.182 4 V CA 0.000 62.385 62.300 0.142 0.000 1.235 4 V CB 0.000 31.922 31.823 0.166 0.000 1.184 5 K N 4.403 124.842 120.400 0.066 0.000 2.385 5 K HA 0.763 5.083 4.320 0.000 0.000 0.248 5 K C -2.865 173.660 176.600 -0.125 0.000 0.955 5 K CA -1.905 54.299 56.287 -0.138 0.000 0.816 5 K CB 2.710 35.142 32.500 -0.113 0.000 1.250 5 K HN 0.400 nan 8.250 nan 0.000 0.434 6 P HA 0.136 nan 4.420 nan 0.000 0.271 6 P C -2.482 174.782 177.300 -0.059 0.000 1.216 6 P CA -0.980 62.054 63.100 -0.110 0.000 0.771 6 P CB -0.202 31.401 31.700 -0.162 0.000 0.864 7 P HA 0.259 nan 4.420 nan 0.000 0.277 7 P C -0.250 177.050 177.300 -0.000 0.000 1.240 7 P CA -0.325 62.776 63.100 0.001 0.000 0.798 7 P CB 1.034 32.744 31.700 0.017 0.000 0.979 8 R N 1.528 122.032 120.500 0.006 0.000 2.441 8 R HA 0.475 4.815 4.340 0.000 0.000 0.284 8 R C 0.026 176.336 176.300 0.016 0.000 1.070 8 R CA -0.516 55.590 56.100 0.011 0.000 1.047 8 R CB 0.297 30.609 30.300 0.020 0.000 1.016 8 R HN 0.469 nan 8.270 nan 0.000 0.477 9 I N 3.172 123.752 120.570 0.016 0.000 2.330 9 I HA 0.096 4.266 4.170 0.000 0.000 0.289 9 I C -0.105 176.023 176.117 0.019 0.000 1.001 9 I CA -0.540 60.770 61.300 0.017 0.000 1.193 9 I CB 1.302 39.312 38.000 0.016 0.000 1.345 9 I HN 0.651 nan 8.210 nan 0.000 0.461 10 N N 5.389 124.101 118.700 0.020 0.000 2.727 10 N HA -0.212 4.528 4.740 0.000 0.000 0.249 10 N C 1.009 176.536 175.510 0.028 0.000 1.048 10 N CA 1.223 54.285 53.050 0.021 0.000 0.714 10 N CB -0.852 37.645 38.487 0.017 0.000 0.959 10 N HN 1.182 nan 8.380 nan 0.000 0.544 11 G N -1.008 107.812 108.800 0.033 0.000 2.212 11 G HA2 -0.395 3.565 3.960 0.000 0.000 0.266 11 G HA3 -0.395 3.565 3.960 0.000 0.000 0.266 11 G C 0.232 175.162 174.900 0.050 0.000 0.978 11 G CA 0.700 45.828 45.100 0.047 0.000 0.632 11 G HN 0.583 nan 8.290 nan 0.000 0.537 12 R N 0.120 120.642 120.500 0.036 0.000 2.389 12 R HA 0.453 4.794 4.340 0.000 0.000 0.295 12 R C 0.529 176.842 176.300 0.022 0.000 1.075 12 R CA -0.242 55.877 56.100 0.031 0.000 1.005 12 R CB 1.739 32.052 30.300 0.023 0.000 0.987 12 R HN 0.168 nan 8.270 nan 0.000 0.452 13 V N 5.878 125.803 119.914 0.019 0.000 2.585 13 V HA 0.085 4.205 4.120 0.000 0.000 0.296 13 V C -1.952 174.138 176.094 -0.007 0.000 1.035 13 V CA -1.669 60.632 62.300 0.001 0.000 1.084 13 V CB 0.868 32.685 31.823 -0.010 0.000 0.953 13 V HN 0.634 nan 8.190 nan 0.000 0.483 14 P HA 0.128 nan 4.420 nan 0.000 0.264 14 P C -1.075 176.213 177.300 -0.021 0.000 1.193 14 P CA 0.186 63.273 63.100 -0.021 0.000 0.763 14 P CB 0.485 32.157 31.700 -0.046 0.000 0.810 15 V N 5.616 125.525 119.914 -0.009 0.000 2.357 15 V HA 0.388 4.508 4.120 0.000 0.000 0.284 15 V C 0.261 176.356 176.094 0.002 0.000 1.018 15 V CA -0.301 61.994 62.300 -0.008 0.000 0.841 15 V CB 0.898 32.717 31.823 -0.005 0.000 0.991 15 V HN 0.392 nan 8.190 nan 0.000 0.437 16 L N 3.227 124.452 121.223 0.002 0.000 2.309 16 L HA 0.648 4.988 4.340 0.000 0.000 0.261 16 L C 0.524 177.400 176.870 0.010 0.000 1.021 16 L CA -0.687 54.166 54.840 0.021 0.000 0.823 16 L CB 2.583 44.672 42.059 0.049 0.000 1.366 16 L HN 0.710 nan 8.230 nan 0.000 0.423 17 S N 0.147 115.857 115.700 0.017 0.000 2.593 17 S HA 0.266 4.736 4.470 0.000 0.000 0.269 17 S C 1.039 175.639 174.600 0.001 0.000 1.334 17 S CA 0.015 58.218 58.200 0.005 0.000 1.015 17 S CB 1.487 64.692 63.200 0.009 0.000 0.912 17 S HN 0.729 nan 8.310 nan 0.000 0.541 18 A N 1.640 124.447 122.820 -0.022 0.000 1.978 18 A HA -0.123 4.197 4.320 0.000 0.000 0.220 18 A C 2.222 179.796 177.584 -0.015 0.000 1.170 18 A CA 1.807 53.816 52.037 -0.047 0.000 0.636 18 A CB -1.083 17.872 19.000 -0.075 0.000 0.810 18 A HN 0.901 nan 8.150 nan 0.000 0.448 19 Q N 0.038 119.840 119.800 0.003 0.000 2.050 19 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 19 Q C 1.910 177.932 176.000 0.037 0.000 0.980 19 Q CA 1.896 57.709 55.803 0.018 0.000 0.840 19 Q CB -0.330 28.416 28.738 0.014 0.000 0.898 19 Q HN 0.788 nan 8.270 nan 0.000 0.424 20 E N 0.492 120.720 120.200 0.047 0.000 2.077 20 E HA -0.192 4.158 4.350 0.000 0.000 0.193 20 E C 2.022 178.720 176.600 0.164 0.000 0.989 20 E CA 0.956 57.405 56.400 0.082 0.000 0.800 20 E CB -0.238 29.517 29.700 0.092 0.000 0.746 20 E HN 0.410 nan 8.360 nan 0.000 0.452 21 A N 1.265 124.173 122.820 0.147 0.000 1.877 21 A HA -0.163 4.157 4.320 0.000 0.000 0.216 21 A C 2.532 180.261 177.584 0.241 0.000 1.186 21 A CA 1.736 53.892 52.037 0.198 0.000 0.620 21 A CB -0.901 18.135 19.000 0.060 0.000 0.822 21 A HN 0.249 nan 8.150 nan 0.000 0.443 22 V N -2.041 117.959 119.914 0.144 0.000 3.141 22 V HA -0.119 4.001 4.120 0.000 0.000 0.265 22 V C 1.585 177.769 176.094 0.150 0.000 1.126 22 V CA 1.938 64.342 62.300 0.173 0.000 1.141 22 V CB -1.139 30.769 31.823 0.142 0.000 0.743 22 V HN 0.406 nan 8.190 nan 0.000 0.492 23 N N 0.498 119.251 118.700 0.089 0.000 2.364 23 N HA -0.109 4.631 4.740 0.000 0.000 0.183 23 N C 1.362 176.811 175.510 -0.103 0.000 1.022 23 N CA 1.576 54.604 53.050 -0.038 0.000 0.883 23 N CB -0.504 37.897 38.487 -0.143 0.000 0.965 23 N HN 0.709 nan 8.380 nan 0.000 0.438 24 Y N 0.470 120.807 120.300 0.062 0.000 2.578 24 Y HA 0.196 4.746 4.550 0.000 0.000 0.297 24 Y C 0.559 176.498 175.900 0.065 0.000 1.176 24 Y CA -0.028 58.107 58.100 0.058 0.000 1.315 24 Y CB -0.059 38.435 38.460 0.057 0.000 1.031 24 Y HN -0.067 nan 8.280 nan 0.000 0.524 25 I N 3.948 124.628 120.570 0.184 0.000 2.337 25 I HA 0.158 4.328 4.170 0.000 0.000 0.291 25 I C -2.013 174.155 176.117 0.086 0.000 1.046 25 I CA -2.023 59.359 61.300 0.136 0.000 1.324 25 I CB 0.701 38.790 38.000 0.148 0.000 1.409 25 I HN -0.093 nan 8.210 nan 0.000 0.494 26 P HA 0.200 nan 4.420 nan 0.000 0.278 26 P C -0.942 176.382 177.300 0.039 0.000 1.266 26 P CA -0.592 62.535 63.100 0.045 0.000 0.807 26 P CB 0.683 32.405 31.700 0.037 0.000 1.094 27 D N 0.637 121.059 120.400 0.036 0.000 2.472 27 D HA -0.034 4.606 4.640 0.000 0.000 0.237 27 D C 0.742 177.052 176.300 0.017 0.000 1.141 27 D CA 0.705 54.727 54.000 0.036 0.000 0.875 27 D CB -0.015 40.807 40.800 0.036 0.000 1.192 27 D HN 0.482 nan 8.370 nan 0.000 0.450 28 E N -1.608 118.599 120.200 0.012 0.000 3.170 28 E HA -0.242 4.109 4.350 0.000 0.000 0.284 28 E C -0.326 176.254 176.600 -0.034 0.000 0.967 28 E CA 0.538 56.931 56.400 -0.012 0.000 0.919 28 E CB -1.045 28.645 29.700 -0.018 0.000 1.469 28 E HN 0.565 nan 8.360 nan 0.000 0.444 29 A N 0.765 123.572 122.820 -0.022 0.000 2.445 29 A HA 0.337 4.658 4.320 0.000 0.000 0.242 29 A C 0.513 178.062 177.584 -0.059 0.000 1.075 29 A CA 0.357 52.373 52.037 -0.035 0.000 0.777 29 A CB 0.531 19.523 19.000 -0.014 0.000 1.013 29 A HN 0.090 nan 8.150 nan 0.000 0.493 30 T N 2.748 117.255 114.554 -0.079 0.000 2.727 30 T HA 0.404 4.754 4.350 0.000 0.000 0.298 30 T C -0.372 174.278 174.700 -0.083 0.000 0.942 30 T CA 0.035 62.083 62.100 -0.087 0.000 0.997 30 T CB 0.146 68.940 68.868 -0.124 0.000 0.917 30 T HN 0.495 nan 8.240 nan 0.000 0.487 31 L N 4.462 125.625 121.223 -0.101 0.000 2.282 31 L HA 0.605 4.945 4.340 0.000 0.000 0.288 31 L C -0.489 176.284 176.870 -0.161 0.000 1.033 31 L CA -0.650 54.072 54.840 -0.196 0.000 0.807 31 L CB 0.809 42.682 42.059 -0.309 0.000 1.209 31 L HN 0.763 nan 8.230 nan 0.000 0.423 32 C N 5.827 125.035 119.300 -0.153 0.000 2.303 32 C HA 0.773 5.233 4.460 0.000 0.000 0.326 32 C C -0.381 174.550 174.990 -0.098 0.000 1.285 32 C CA -0.508 58.458 59.018 -0.087 0.000 1.675 32 C CB 0.429 28.152 27.740 -0.028 0.000 2.289 32 C HN 0.647 nan 8.230 nan 0.000 0.512 33 V N 7.657 127.535 119.914 -0.060 0.000 2.384 33 V HA 0.362 4.482 4.120 0.000 0.000 0.287 33 V C 0.029 176.159 176.094 0.060 0.000 1.020 33 V CA -0.530 61.777 62.300 0.012 0.000 0.850 33 V CB 1.257 33.087 31.823 0.013 0.000 0.987 33 V HN 0.821 nan 8.190 nan 0.000 0.436 34 L N 4.779 126.066 121.223 0.107 0.000 2.417 34 L HA 0.885 5.225 4.340 0.000 0.000 0.268 34 L C 0.464 177.392 176.870 0.097 0.000 1.158 34 L CA 1.275 56.177 54.840 0.103 0.000 0.819 34 L CB 0.986 43.123 42.059 0.129 0.000 1.112 34 L HN 0.956 nan 8.230 nan 0.000 0.458 35 G N 2.465 111.314 108.800 0.082 0.000 2.321 35 G HA2 0.546 4.507 3.960 0.000 0.000 0.339 35 G HA3 0.546 4.507 3.960 0.000 0.000 0.339 35 G C -1.752 173.179 174.900 0.051 0.000 1.518 35 G CA -0.301 44.836 45.100 0.062 0.000 0.994 35 G HN 1.036 nan 8.290 nan 0.000 0.668 36 A N -0.402 122.435 122.820 0.028 0.000 2.464 36 A HA 1.028 5.348 4.320 0.000 0.000 0.268 36 A C 0.952 178.535 177.584 -0.002 0.000 1.244 36 A CA 0.247 52.306 52.037 0.036 0.000 0.871 36 A CB 0.807 19.829 19.000 0.037 0.000 1.400 36 A HN 2.410 nan 8.150 nan 0.000 0.455 37 G N -1.645 107.171 108.800 0.026 0.000 2.559 37 G HA2 0.487 4.447 3.960 0.000 0.000 0.235 37 G HA3 0.487 4.447 3.960 0.000 0.000 0.235 37 G C 1.160 175.994 174.900 -0.109 0.000 1.266 37 G CA 0.635 45.740 45.100 0.009 0.000 0.847 37 G HN 2.335 nan 8.290 nan 0.000 0.583 38 G N -0.594 108.105 108.800 -0.168 0.000 2.179 38 G HA2 0.183 4.143 3.960 0.000 0.000 0.257 38 G HA3 0.183 4.143 3.960 0.000 0.000 0.257 38 G C 1.413 175.780 174.900 -0.888 0.000 1.010 38 G CA 1.106 46.012 45.100 -0.324 0.000 0.736 38 G HN 2.621 nan 8.290 nan 0.000 0.513 39 G N -1.341 106.750 108.800 -1.182 0.000 2.195 39 G HA2 -0.212 3.748 3.960 0.000 0.000 0.224 39 G HA3 -0.212 3.748 3.960 0.000 0.000 0.224 39 G C 0.494 175.197 174.900 -0.328 0.000 0.990 39 G CA 0.095 44.609 45.100 -0.977 0.000 0.639 39 G HN 1.332 nan 8.290 nan 0.000 0.514 40 I N 1.879 122.317 120.570 -0.222 0.000 2.752 40 I HA 0.112 4.282 4.170 0.000 0.000 0.286 40 I C 1.825 177.924 176.117 -0.030 0.000 1.180 40 I CA 0.494 61.742 61.300 -0.086 0.000 1.404 40 I CB 0.315 38.285 38.000 -0.051 0.000 1.389 40 I HN 0.301 nan 8.210 nan 0.000 0.549 41 L N 4.527 125.755 121.223 0.009 0.000 3.976 41 L HA -0.246 4.095 4.340 0.000 0.000 0.418 41 L C 0.678 177.579 176.870 0.052 0.000 1.177 41 L CA 0.540 55.415 54.840 0.058 0.000 0.968 41 L CB -1.076 41.057 42.059 0.124 0.000 1.933 41 L HN 0.720 nan 8.230 nan 0.000 0.976 42 E N 0.611 120.824 120.200 0.022 0.000 2.200 42 E HA 0.443 4.793 4.350 0.000 0.000 0.283 42 E C 0.522 177.157 176.600 0.059 0.000 1.015 42 E CA 0.263 56.694 56.400 0.052 0.000 0.819 42 E CB 1.220 30.946 29.700 0.044 0.000 1.081 42 E HN 0.290 nan 8.360 nan 0.000 0.397 43 A N 4.445 127.308 122.820 0.070 0.000 3.063 43 A HA 0.107 4.427 4.320 0.000 0.000 0.263 43 A C 1.085 178.670 177.584 0.002 0.000 1.736 43 A CA -0.261 51.787 52.037 0.017 0.000 1.408 43 A CB -0.376 18.623 19.000 -0.001 0.000 1.108 43 A HN 0.778 nan 8.150 nan 0.000 0.621 44 T N 0.498 115.076 114.554 0.039 0.000 2.720 44 T HA -0.198 4.152 4.350 0.000 0.000 0.268 44 T C 2.318 177.018 174.700 -0.001 0.000 1.037 44 T CA 2.385 64.521 62.100 0.059 0.000 1.144 44 T CB -0.359 68.572 68.868 0.105 0.000 0.864 44 T HN 0.887 nan 8.240 nan 0.000 0.444 45 T N 0.892 115.423 114.554 -0.039 0.000 2.881 45 T HA 0.047 4.397 4.350 0.000 0.000 0.270 45 T C 1.986 176.609 174.700 -0.128 0.000 1.068 45 T CA 0.743 62.805 62.100 -0.063 0.000 1.131 45 T CB -0.610 68.223 68.868 -0.059 0.000 0.871 45 T HN 0.300 nan 8.240 nan 0.000 0.479 46 L N -0.113 120.958 121.223 -0.254 0.000 2.072 46 L HA 0.174 4.514 4.340 0.000 0.000 0.205 46 L C 2.747 179.413 176.870 -0.340 0.000 1.079 46 L CA 0.939 55.459 54.840 -0.533 0.000 0.752 46 L CB -0.421 40.913 42.059 -1.209 0.000 0.906 46 L HN 0.234 nan 8.230 nan 0.000 0.436 47 I N -0.584 119.928 120.570 -0.098 0.000 2.179 47 I HA -0.277 3.893 4.170 0.000 0.000 0.242 47 I C 2.488 178.661 176.117 0.093 0.000 1.088 47 I CA 1.509 62.899 61.300 0.150 0.000 1.357 47 I CB -0.575 37.530 38.000 0.174 0.000 1.051 47 I HN 0.233 nan 8.210 nan 0.000 0.409 48 T N 0.830 115.406 114.554 0.038 0.000 2.720 48 T HA -0.181 4.170 4.350 0.000 0.000 0.268 48 T C 2.049 176.769 174.700 0.034 0.000 1.037 48 T CA 1.550 63.669 62.100 0.032 0.000 1.144 48 T CB -0.327 68.548 68.868 0.012 0.000 0.864 48 T HN 0.491 nan 8.240 nan 0.000 0.444 49 A N 1.030 123.855 122.820 0.009 0.000 1.930 49 A HA 0.018 4.338 4.320 0.000 0.000 0.217 49 A C 2.230 179.854 177.584 0.067 0.000 1.175 49 A CA 1.193 53.241 52.037 0.018 0.000 0.627 49 A CB -0.706 18.282 19.000 -0.021 0.000 0.815 49 A HN 0.404 nan 8.150 nan 0.000 0.443 50 L N -0.272 121.016 121.223 0.108 0.000 2.027 50 L HA 0.026 4.366 4.340 0.000 0.000 0.206 50 L C 2.668 179.634 176.870 0.160 0.000 1.074 50 L CA 2.147 57.091 54.840 0.173 0.000 0.745 50 L CB -0.910 41.319 42.059 0.283 0.000 0.898 50 L HN 0.323 nan 8.230 nan 0.000 0.433 51 A N -0.975 121.926 122.820 0.136 0.000 1.908 51 A HA -0.264 4.056 4.320 0.000 0.000 0.218 51 A C 2.166 179.833 177.584 0.139 0.000 1.181 51 A CA 2.050 54.164 52.037 0.129 0.000 0.627 51 A CB -0.938 18.119 19.000 0.093 0.000 0.818 51 A HN 0.583 nan 8.150 nan 0.000 0.445 52 D N -0.821 119.638 120.400 0.099 0.000 2.144 52 D HA -0.148 4.492 4.640 0.000 0.000 0.199 52 D C 1.984 178.330 176.300 0.077 0.000 0.984 52 D CA 1.440 55.485 54.000 0.075 0.000 0.834 52 D CB -0.082 40.746 40.800 0.048 0.000 0.955 52 D HN 0.567 nan 8.370 nan 0.000 0.465 53 K N -0.252 120.204 120.400 0.093 0.000 2.026 53 K HA -0.205 4.115 4.320 0.000 0.000 0.208 53 K C 2.263 178.918 176.600 0.093 0.000 1.048 53 K CA 0.960 57.297 56.287 0.082 0.000 0.929 53 K CB -0.269 32.287 32.500 0.093 0.000 0.713 53 K HN 0.117 nan 8.250 nan 0.000 0.439 54 Y N 1.561 121.883 120.300 0.037 0.000 2.145 54 Y HA -0.243 4.308 4.550 0.000 0.000 0.286 54 Y C 2.349 178.266 175.900 0.027 0.000 1.145 54 Y CA 2.092 60.213 58.100 0.034 0.000 1.148 54 Y CB -0.003 38.481 38.460 0.041 0.000 0.981 54 Y HN 0.026 nan 8.280 nan 0.000 0.507 55 K N -0.096 120.378 120.400 0.123 0.000 2.113 55 K HA -0.277 4.043 4.320 0.000 0.000 0.208 55 K C 1.986 178.561 176.600 -0.042 0.000 1.047 55 K CA 2.199 58.513 56.287 0.046 0.000 0.928 55 K CB -0.121 32.423 32.500 0.074 0.000 0.716 55 K HN 0.495 nan 8.250 nan 0.000 0.446 56 Q N -1.237 118.541 119.800 -0.036 0.000 2.123 56 Q HA -0.046 4.294 4.340 0.000 0.000 0.196 56 Q C 1.630 177.579 176.000 -0.085 0.000 0.958 56 Q CA 1.653 57.428 55.803 -0.046 0.000 0.841 56 Q CB 0.544 29.271 28.738 -0.018 0.000 0.915 56 Q HN 0.487 nan 8.270 nan 0.000 0.455 57 T N -3.592 110.890 114.554 -0.119 0.000 3.003 57 T HA 0.072 4.422 4.350 0.000 0.000 0.261 57 T C 0.324 174.894 174.700 -0.218 0.000 1.003 57 T CA -0.279 61.746 62.100 -0.125 0.000 0.917 57 T CB 0.599 69.427 68.868 -0.066 0.000 1.084 57 T HN 0.020 nan 8.240 nan 0.000 0.522 58 Q N 1.675 121.201 119.800 -0.457 0.000 2.480 58 Q HA -0.150 4.190 4.340 0.000 0.000 0.265 58 Q C -0.059 175.714 176.000 -0.378 0.000 1.072 58 Q CA 1.614 56.930 55.803 -0.812 0.000 1.018 58 Q CB -2.954 25.508 28.738 -0.460 0.000 1.433 58 Q HN 0.956 nan 8.270 nan 0.000 0.513 59 T N -2.997 111.479 114.554 -0.130 0.000 2.906 59 T HA 0.771 5.121 4.350 0.000 0.000 0.295 59 T C -2.752 172.087 174.700 0.231 0.000 1.061 59 T CA -1.855 60.309 62.100 0.106 0.000 1.000 59 T CB 3.553 72.444 68.868 0.038 0.000 1.103 59 T HN -0.171 nan 8.240 nan 0.000 0.486 60 P HA 0.479 nan 4.420 nan 0.000 0.277 60 P C -0.853 176.586 177.300 0.231 0.000 1.271 60 P CA -0.754 62.451 63.100 0.175 0.000 0.795 60 P CB 0.928 32.696 31.700 0.114 0.000 1.101 61 R N 0.241 120.833 120.500 0.153 0.000 2.711 61 R HA 0.366 4.706 4.340 0.000 0.000 0.284 61 R C 0.031 176.373 176.300 0.070 0.000 0.968 61 R CA -0.671 55.516 56.100 0.146 0.000 0.924 61 R CB 0.497 30.879 30.300 0.137 0.000 1.162 61 R HN 0.436 nan 8.270 nan 0.000 0.465 62 N N 1.022 119.752 118.700 0.050 0.000 2.740 62 N HA -0.184 4.556 4.740 0.000 0.000 0.248 62 N C -0.910 174.618 175.510 0.031 0.000 1.062 62 N CA 0.554 53.629 53.050 0.042 0.000 0.704 62 N CB -0.941 37.576 38.487 0.049 0.000 0.968 62 N HN 0.257 nan 8.380 nan 0.000 0.547 63 L N 0.385 121.616 121.223 0.014 0.000 2.467 63 L HA 0.154 4.494 4.340 0.000 0.000 0.270 63 L C 1.005 177.911 176.870 0.060 0.000 1.205 63 L CA 0.540 55.386 54.840 0.010 0.000 0.828 63 L CB 0.701 42.749 42.059 -0.018 0.000 1.101 63 L HN 0.078 nan 8.230 nan 0.000 0.479 64 S N 3.080 118.814 115.700 0.057 0.000 2.475 64 S HA 0.663 5.133 4.470 0.000 0.000 0.298 64 S C -0.415 174.286 174.600 0.169 0.000 1.119 64 S CA -0.534 57.784 58.200 0.196 0.000 1.085 64 S CB 1.262 64.450 63.200 -0.021 0.000 1.028 64 S HN 0.243 nan 8.310 nan 0.000 0.489 65 I N 3.422 124.145 120.570 0.254 0.000 2.441 65 I HA 0.484 4.654 4.170 0.000 0.000 0.295 65 I C -0.413 175.781 176.117 0.129 0.000 0.994 65 I CA -0.591 60.763 61.300 0.089 0.000 1.144 65 I CB 1.374 39.362 38.000 -0.019 0.000 1.314 65 I HN 0.546 nan 8.210 nan 0.000 0.445 66 I N 3.991 124.591 120.570 0.050 0.000 2.406 66 I HA 0.290 4.460 4.170 0.000 0.000 0.290 66 I C 0.061 176.149 176.117 -0.049 0.000 0.999 66 I CA -0.351 60.963 61.300 0.023 0.000 1.124 66 I CB 2.018 40.051 38.000 0.055 0.000 1.289 66 I HN 0.498 nan 8.210 nan 0.000 0.441 67 S N 7.450 123.094 115.700 -0.093 0.000 2.664 67 S HA 0.429 4.899 4.470 0.000 0.000 0.262 67 S C -2.059 172.505 174.600 -0.060 0.000 1.229 67 S CA -1.413 56.731 58.200 -0.094 0.000 1.151 67 S CB 1.018 64.114 63.200 -0.174 0.000 1.054 67 S HN 0.284 nan 8.310 nan 0.000 0.483 68 P HA -0.012 nan 4.420 nan 0.000 0.215 68 P C 0.307 177.635 177.300 0.047 0.000 1.157 68 P CA 1.212 64.322 63.100 0.017 0.000 0.868 68 P CB 0.104 31.823 31.700 0.032 0.000 0.788 69 T N -1.503 113.089 114.554 0.063 0.000 2.949 69 T HA 0.577 4.927 4.350 0.000 0.000 0.287 69 T C 0.354 175.110 174.700 0.094 0.000 1.034 69 T CA -0.623 61.543 62.100 0.109 0.000 1.018 69 T CB 1.352 70.290 68.868 0.116 0.000 1.135 69 T HN -0.114 nan 8.240 nan 0.000 0.532 70 G N 1.023 109.927 108.800 0.172 0.000 2.338 70 G HA2 0.522 4.482 3.960 0.000 0.000 0.295 70 G HA3 0.522 4.482 3.960 0.000 0.000 0.295 70 G C -0.694 174.262 174.900 0.094 0.000 1.132 70 G CA -0.341 44.837 45.100 0.130 0.000 0.922 70 G HN 0.424 nan 8.290 nan 0.000 0.427 71 L N 2.067 123.315 121.223 0.041 0.000 2.379 71 L HA 0.805 5.145 4.340 0.000 0.000 0.269 71 L C 1.004 177.926 176.870 0.087 0.000 1.084 71 L CA 1.217 56.091 54.840 0.057 0.000 0.802 71 L CB 1.344 43.440 42.059 0.060 0.000 1.175 71 L HN 1.036 nan 8.230 nan 0.000 0.448 72 G N 1.533 110.420 108.800 0.144 0.000 2.409 72 G HA2 -0.026 3.935 3.960 0.000 0.000 0.421 72 G HA3 -0.026 3.935 3.960 0.000 0.000 0.421 72 G C -0.785 174.292 174.900 0.295 0.000 1.259 72 G CA -0.026 45.234 45.100 0.266 0.000 1.011 72 G HN 0.757 nan 8.290 nan 0.000 0.497 73 D N -0.897 119.655 120.400 0.255 0.000 2.599 73 D HA 0.236 4.876 4.640 0.000 0.000 0.249 73 D C 0.982 177.352 176.300 0.117 0.000 1.313 73 D CA -0.082 54.043 54.000 0.209 0.000 0.815 73 D CB -0.085 40.831 40.800 0.193 0.000 1.077 73 D HN 0.904 nan 8.370 nan 0.000 0.492 74 R N -0.917 119.640 120.500 0.095 0.000 3.875 74 R HA -0.165 4.175 4.340 0.000 0.000 0.321 74 R C 0.329 176.660 176.300 0.051 0.000 1.196 74 R CA 0.943 57.082 56.100 0.064 0.000 0.868 74 R CB -2.080 28.262 30.300 0.070 0.000 1.333 74 R HN 0.467 nan 8.270 nan 0.000 0.522 75 A N -0.470 122.379 122.820 0.048 0.000 2.770 75 A HA 0.346 4.666 4.320 0.000 0.000 0.183 75 A C -0.081 177.516 177.584 0.023 0.000 1.077 75 A CA -0.234 51.821 52.037 0.031 0.000 1.468 75 A CB 0.337 19.350 19.000 0.021 0.000 2.037 75 A HN 0.046 nan 8.150 nan 0.000 0.730 76 D N 0.442 120.845 120.400 0.005 0.000 2.363 76 D HA 0.242 4.882 4.640 0.000 0.000 0.214 76 D C 0.790 177.083 176.300 -0.012 0.000 1.093 76 D CA 0.143 54.143 54.000 -0.001 0.000 0.837 76 D CB 0.368 41.164 40.800 -0.007 0.000 0.948 76 D HN 0.284 nan 8.370 nan 0.000 0.507 77 R N -0.349 120.140 120.500 -0.019 0.000 2.601 77 R HA 0.547 4.887 4.340 0.000 0.000 0.220 77 R C 1.170 177.518 176.300 0.079 0.000 1.329 77 R CA -0.179 55.901 56.100 -0.032 0.000 1.043 77 R CB 0.012 30.170 30.300 -0.236 0.000 1.807 77 R HN 0.018 nan 8.270 nan 0.000 0.537 78 G N 1.099 110.012 108.800 0.189 0.000 2.583 78 G HA2 -0.342 3.618 3.960 0.000 0.000 0.292 78 G HA3 -0.342 3.618 3.960 0.000 0.000 0.292 78 G C 0.594 175.558 174.900 0.107 0.000 1.203 78 G CA 0.574 45.781 45.100 0.179 0.000 0.987 78 G HN 0.728 nan 8.290 nan 0.000 0.554 79 I N -2.015 118.591 120.570 0.060 0.000 3.904 79 I HA 0.472 4.642 4.170 0.000 0.000 0.333 79 I C 2.026 178.154 176.117 0.018 0.000 1.361 79 I CA 1.103 62.424 61.300 0.035 0.000 1.116 79 I CB 0.580 38.578 38.000 -0.003 0.000 1.028 79 I HN 0.237 nan 8.210 nan 0.000 0.398 80 S N 2.594 118.309 115.700 0.025 0.000 2.387 80 S HA -0.062 4.408 4.470 0.000 0.000 0.230 80 S C -0.460 174.153 174.600 0.023 0.000 1.035 80 S CA 1.845 60.058 58.200 0.022 0.000 1.014 80 S CB -1.122 62.093 63.200 0.025 0.000 0.836 80 S HN 0.460 nan 8.310 nan 0.000 0.466 81 P HA -0.007 nan 4.420 nan 0.000 0.223 81 P C 0.752 178.071 177.300 0.031 0.000 1.144 81 P CA 0.826 63.947 63.100 0.036 0.000 0.783 81 P CB -0.141 31.587 31.700 0.045 0.000 0.771 82 L N -1.881 119.352 121.223 0.016 0.000 2.591 82 L HA 0.181 4.522 4.340 0.000 0.000 0.228 82 L C 1.762 178.600 176.870 -0.053 0.000 1.133 82 L CA 0.143 54.971 54.840 -0.020 0.000 0.880 82 L CB -0.574 41.476 42.059 -0.015 0.000 1.033 82 L HN -0.084 nan 8.230 nan 0.000 0.450 83 A N -0.426 122.382 122.820 -0.020 0.000 2.291 83 A HA 0.069 4.389 4.320 0.000 0.000 0.220 83 A C 0.758 178.334 177.584 -0.013 0.000 1.262 83 A CA -0.193 51.837 52.037 -0.012 0.000 0.867 83 A CB -0.423 18.586 19.000 0.015 0.000 0.888 83 A HN 0.386 nan 8.150 nan 0.000 0.487 84 Q N 1.171 120.948 119.800 -0.037 0.000 2.311 84 Q HA 0.104 4.444 4.340 0.000 0.000 0.272 84 Q C -0.408 175.573 176.000 -0.032 0.000 1.012 84 Q CA -0.011 55.797 55.803 0.008 0.000 0.891 84 Q CB 0.625 29.419 28.738 0.093 0.000 1.201 84 Q HN 0.479 nan 8.270 nan 0.000 0.391 85 E N 0.802 121.046 120.200 0.072 0.000 2.585 85 E HA -0.064 4.287 4.350 0.000 0.000 0.252 85 E C 0.721 177.392 176.600 0.118 0.000 0.981 85 E CA 0.930 57.376 56.400 0.077 0.000 0.943 85 E CB 0.236 29.991 29.700 0.093 0.000 0.923 85 E HN 0.967 nan 8.360 nan 0.000 0.486 86 G N 2.828 111.655 108.800 0.045 0.000 2.217 86 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 86 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 86 G C 0.650 175.513 174.900 -0.062 0.000 0.990 86 G CA 0.317 45.467 45.100 0.084 0.000 0.627 86 G HN 0.512 nan 8.290 nan 0.000 0.522 87 L N 0.745 121.703 121.223 -0.442 0.000 2.044 87 L HA 0.488 4.828 4.340 0.000 0.000 0.205 87 L C 1.207 177.944 176.870 -0.222 0.000 1.075 87 L CA 1.643 56.095 54.840 -0.646 0.000 0.747 87 L CB 0.001 41.449 42.059 -1.018 0.000 0.903 87 L HN 0.240 nan 8.230 nan 0.000 0.435 88 V N 0.400 120.233 119.914 -0.136 0.000 2.555 88 V HA 0.283 4.403 4.120 0.000 0.000 0.302 88 V C 0.479 176.598 176.094 0.041 0.000 1.038 88 V CA -0.217 62.070 62.300 -0.022 0.000 0.887 88 V CB 1.492 33.306 31.823 -0.015 0.000 0.991 88 V HN 0.491 nan 8.190 nan 0.000 0.434 89 K N 2.087 122.553 120.400 0.109 0.000 2.440 89 K HA 0.249 4.569 4.320 0.000 0.000 0.207 89 K C -0.274 176.485 176.600 0.266 0.000 1.112 89 K CA -0.350 56.028 56.287 0.151 0.000 1.036 89 K CB 0.926 33.506 32.500 0.132 0.000 0.935 89 K HN 0.520 nan 8.250 nan 0.000 0.564 90 W N 0.558 121.893 121.300 0.058 0.000 3.573 90 W HA 0.580 5.240 4.660 0.000 0.000 0.306 90 W C -2.243 174.340 176.519 0.107 0.000 1.227 90 W CA -0.341 57.066 57.345 0.103 0.000 1.212 90 W CB 1.996 31.513 29.460 0.096 0.000 1.331 90 W HN 0.028 nan 8.180 nan 0.000 0.524 91 A N 5.130 127.854 122.820 -0.161 0.000 2.488 91 A HA 0.747 5.067 4.320 0.000 0.000 0.298 91 A C -2.565 174.784 177.584 -0.391 0.000 1.044 91 A CA -0.693 51.255 52.037 -0.149 0.000 0.693 91 A CB 1.656 20.630 19.000 -0.044 0.000 1.272 91 A HN 0.982 nan 8.150 nan 0.000 0.402 92 L N 2.463 123.479 121.223 -0.345 0.000 2.342 92 L HA 0.792 5.132 4.340 0.000 0.000 0.276 92 L C -1.090 175.692 176.870 -0.148 0.000 0.997 92 L CA -0.164 54.553 54.840 -0.206 0.000 0.838 92 L CB 0.923 42.792 42.059 -0.317 0.000 1.224 92 L HN 0.724 nan 8.230 nan 0.000 0.416 93 C N 2.564 121.809 119.300 -0.092 0.000 2.802 93 C HA 0.704 5.164 4.460 0.000 0.000 0.307 93 C C 1.458 176.477 174.990 0.049 0.000 1.222 93 C CA -0.199 58.650 59.018 -0.281 0.000 1.580 93 C CB 1.555 28.675 27.740 -1.034 0.000 2.119 93 C HN 0.973 nan 8.230 nan 0.000 0.479 94 G N -0.856 107.977 108.800 0.055 0.000 2.453 94 G HA2 0.056 4.016 3.960 0.000 0.000 0.215 94 G HA3 0.056 4.016 3.960 0.000 0.000 0.215 94 G C 0.415 175.515 174.900 0.334 0.000 1.147 94 G CA 0.605 45.821 45.100 0.194 0.000 0.802 94 G HN 0.841 nan 8.290 nan 0.000 0.535 95 H N -1.968 117.170 119.070 0.114 0.000 2.924 95 H HA 0.224 4.780 4.556 0.000 0.000 0.333 95 H C -0.473 174.916 175.328 0.102 0.000 0.979 95 H CA -1.000 55.157 56.048 0.182 0.000 1.326 95 H CB 1.218 31.070 29.762 0.150 0.000 1.600 95 H HN 0.139 nan 8.280 nan 0.000 0.520 96 W N 2.533 123.783 121.300 -0.083 0.000 2.704 96 W HA 0.167 4.827 4.660 0.000 0.000 0.266 96 W C 2.294 178.677 176.519 -0.227 0.000 1.266 96 W CA 0.819 58.097 57.345 -0.113 0.000 1.377 96 W CB 0.205 29.650 29.460 -0.024 0.000 1.082 96 W HN 0.765 nan 8.180 nan 0.000 0.608 97 G N -0.301 108.375 108.800 -0.206 0.000 2.471 97 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 97 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 97 G C 1.350 176.157 174.900 -0.155 0.000 1.125 97 G CA 0.889 45.897 45.100 -0.154 0.000 0.775 97 G HN 0.192 nan 8.290 nan 0.000 0.548 98 Q N 0.297 119.931 119.800 -0.278 0.000 2.230 98 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 98 Q C 0.918 176.912 176.000 -0.010 0.000 0.963 98 Q CA 0.580 56.337 55.803 -0.077 0.000 0.866 98 Q CB 0.154 28.882 28.738 -0.016 0.000 0.931 98 Q HN 0.286 nan 8.270 nan 0.000 0.452 99 S N 1.370 117.050 115.700 -0.033 0.000 2.080 99 S HA 0.241 4.711 4.470 0.000 0.000 0.162 99 S C -2.202 172.411 174.600 0.021 0.000 1.618 99 S CA -1.058 57.141 58.200 -0.001 0.000 1.200 99 S CB 1.157 64.340 63.200 -0.028 0.000 1.135 99 S HN 0.266 nan 8.310 nan 0.000 0.455 100 P HA -0.041 nan 4.420 nan 0.000 0.226 100 P C 1.189 178.525 177.300 0.060 0.000 1.153 100 P CA 0.603 63.736 63.100 0.054 0.000 0.777 100 P CB 0.355 32.080 31.700 0.042 0.000 0.794 101 R N -0.240 120.288 120.500 0.046 0.000 2.115 101 R HA 0.046 4.386 4.340 0.000 0.000 0.230 101 R C 2.437 178.772 176.300 0.060 0.000 1.111 101 R CA 0.971 57.097 56.100 0.044 0.000 0.976 101 R CB -1.185 29.134 30.300 0.032 0.000 0.870 101 R HN 0.223 nan 8.270 nan 0.000 0.445 102 I N -0.290 120.320 120.570 0.068 0.000 2.353 102 I HA -0.188 3.982 4.170 0.000 0.000 0.248 102 I C 1.634 177.898 176.117 0.246 0.000 1.119 102 I CA 1.105 62.467 61.300 0.104 0.000 1.417 102 I CB -0.426 37.580 38.000 0.010 0.000 1.078 102 I HN 0.110 nan 8.210 nan 0.000 0.421 103 S N 0.820 116.689 115.700 0.282 0.000 2.383 103 S HA -0.191 4.279 4.470 0.000 0.000 0.229 103 S C 1.509 176.174 174.600 0.109 0.000 1.030 103 S CA 1.383 59.763 58.200 0.300 0.000 1.002 103 S CB -0.299 63.043 63.200 0.236 0.000 0.829 103 S HN 0.429 nan 8.310 nan 0.000 0.467 104 D N 1.588 122.036 120.400 0.079 0.000 2.123 104 D HA -0.054 4.587 4.640 0.000 0.000 0.196 104 D C 1.884 178.200 176.300 0.027 0.000 0.992 104 D CA 0.751 54.772 54.000 0.034 0.000 0.833 104 D CB -0.435 40.384 40.800 0.031 0.000 0.954 104 D HN 0.314 nan 8.370 nan 0.000 0.455 105 L N 0.610 121.865 121.223 0.053 0.000 2.042 105 L HA -0.181 4.159 4.340 0.000 0.000 0.210 105 L C 2.530 179.413 176.870 0.021 0.000 1.076 105 L CA 1.234 56.101 54.840 0.044 0.000 0.749 105 L CB -0.427 41.672 42.059 0.066 0.000 0.893 105 L HN -0.006 nan 8.230 nan 0.000 0.432 106 A N -0.063 122.771 122.820 0.024 0.000 1.877 106 A HA -0.227 4.093 4.320 0.000 0.000 0.216 106 A C 2.127 179.636 177.584 -0.125 0.000 1.186 106 A CA 1.680 53.663 52.037 -0.091 0.000 0.620 106 A CB -0.481 18.361 19.000 -0.263 0.000 0.822 106 A HN 0.438 nan 8.150 nan 0.000 0.443 107 E N -0.383 119.756 120.200 -0.101 0.000 2.209 107 E HA -0.191 4.159 4.350 0.000 0.000 0.196 107 E C 1.575 178.132 176.600 -0.072 0.000 0.993 107 E CA 1.246 57.587 56.400 -0.098 0.000 0.819 107 E CB -0.094 29.562 29.700 -0.073 0.000 0.745 107 E HN 0.715 nan 8.360 nan 0.000 0.477 108 Q N -0.023 119.748 119.800 -0.048 0.000 2.220 108 Q HA 0.106 4.446 4.340 0.000 0.000 0.205 108 Q C -0.344 175.637 176.000 -0.032 0.000 0.865 108 Q CA -0.249 55.533 55.803 -0.034 0.000 0.960 108 Q CB 0.578 29.306 28.738 -0.017 0.000 1.097 108 Q HN 0.184 nan 8.270 nan 0.000 0.493 109 N N 0.901 119.573 118.700 -0.047 0.000 2.725 109 N HA -0.197 4.543 4.740 0.000 0.000 0.249 109 N C 0.097 175.596 175.510 -0.019 0.000 1.103 109 N CA 0.997 54.021 53.050 -0.043 0.000 0.707 109 N CB -0.570 37.894 38.487 -0.040 0.000 1.043 109 N HN 0.409 nan 8.380 nan 0.000 0.553 110 K N -0.152 120.243 120.400 -0.008 0.000 2.352 110 K HA 0.189 4.509 4.320 0.000 0.000 0.194 110 K C 1.168 177.784 176.600 0.027 0.000 1.038 110 K CA 0.591 56.885 56.287 0.013 0.000 1.023 110 K CB 0.546 33.057 32.500 0.018 0.000 0.840 110 K HN 0.494 nan 8.250 nan 0.000 0.519 111 I N -2.221 118.361 120.570 0.019 0.000 2.934 111 I HA 0.398 4.568 4.170 0.000 0.000 0.306 111 I C -0.540 175.572 176.117 -0.008 0.000 1.110 111 I CA -1.303 60.021 61.300 0.041 0.000 1.019 111 I CB 1.538 39.583 38.000 0.075 0.000 1.227 111 I HN -0.326 nan 8.210 nan 0.000 0.434 112 I N 3.251 123.828 120.570 0.011 0.000 2.529 112 I HA 0.492 4.662 4.170 0.000 0.000 0.284 112 I C 0.439 176.382 176.117 -0.290 0.000 1.082 112 I CA 0.160 61.393 61.300 -0.113 0.000 1.406 112 I CB 0.933 38.980 38.000 0.079 0.000 1.405 112 I HN 0.857 nan 8.210 nan 0.000 0.548 113 A N 7.376 129.915 122.820 -0.468 0.000 2.429 113 A HA 0.707 5.027 4.320 0.000 0.000 0.289 113 A C -1.573 175.689 177.584 -0.537 0.000 1.043 113 A CA -0.451 51.362 52.037 -0.373 0.000 0.722 113 A CB 0.884 19.642 19.000 -0.404 0.000 1.243 113 A HN 0.557 nan 8.150 nan 0.000 0.415 114 Y N 0.612 120.845 120.300 -0.111 0.000 2.536 114 Y HA 0.575 5.125 4.550 0.000 0.000 0.347 114 Y C 0.392 176.422 175.900 0.216 0.000 1.000 114 Y CA -0.650 57.436 58.100 -0.024 0.000 1.051 114 Y CB 2.479 40.849 38.460 -0.150 0.000 1.259 114 Y HN 0.744 nan 8.280 nan 0.000 0.468 115 N N 1.564 120.527 118.700 0.439 0.000 2.617 115 N HA 0.243 4.983 4.740 0.000 0.000 0.263 115 N C -1.784 174.000 175.510 0.458 0.000 1.074 115 N CA -0.418 52.943 53.050 0.518 0.000 0.841 115 N CB 0.550 39.377 38.487 0.568 0.000 1.221 115 N HN 0.437 nan 8.380 nan 0.000 0.529 116 Y N 2.075 122.505 120.300 0.216 0.000 2.336 116 Y HA 0.303 4.853 4.550 0.000 0.000 0.331 116 Y C -1.827 174.115 175.900 0.071 0.000 1.211 116 Y CA -2.275 55.898 58.100 0.121 0.000 1.346 116 Y CB 0.177 38.659 38.460 0.036 0.000 1.271 116 Y HN 0.464 nan 8.280 nan 0.000 0.538 117 P HA -0.059 nan 4.420 nan 0.000 0.265 117 P C 0.686 177.971 177.300 -0.025 0.000 1.187 117 P CA 0.302 63.444 63.100 0.069 0.000 0.766 117 P CB 0.512 32.201 31.700 -0.019 0.000 0.820 118 Q N 2.768 122.542 119.800 -0.043 0.000 2.112 118 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 118 Q C 2.012 177.668 176.000 -0.573 0.000 0.987 118 Q CA 2.389 58.089 55.803 -0.172 0.000 0.858 118 Q CB -0.824 27.887 28.738 -0.045 0.000 0.905 118 Q HN 0.679 nan 8.270 nan 0.000 0.420 119 G N -0.252 107.883 108.800 -1.108 0.000 2.402 119 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 119 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 119 G C 1.412 176.061 174.900 -0.419 0.000 1.162 119 G CA 0.834 45.090 45.100 -1.406 0.000 0.777 119 G HN 0.297 nan 8.290 nan 0.000 0.539 120 V N 0.758 120.520 119.914 -0.253 0.000 2.343 120 V HA -0.116 4.004 4.120 0.000 0.000 0.247 120 V C 2.702 178.657 176.094 -0.231 0.000 1.051 120 V CA 1.492 63.600 62.300 -0.320 0.000 1.036 120 V CB -0.423 30.930 31.823 -0.783 0.000 0.654 120 V HN 0.377 nan 8.190 nan 0.000 0.451 121 L N -0.213 120.951 121.223 -0.099 0.000 1.989 121 L HA -0.249 4.091 4.340 0.000 0.000 0.211 121 L C 2.730 179.603 176.870 0.005 0.000 1.071 121 L CA 2.528 57.414 54.840 0.077 0.000 0.749 121 L CB -0.482 41.622 42.059 0.074 0.000 0.890 121 L HN 0.444 nan 8.230 nan 0.000 0.431 122 T N -1.334 113.184 114.554 -0.060 0.000 2.788 122 T HA -0.244 4.106 4.350 0.000 0.000 0.268 122 T C 1.761 176.450 174.700 -0.018 0.000 1.044 122 T CA 1.695 63.781 62.100 -0.024 0.000 1.139 122 T CB -0.062 68.803 68.868 -0.004 0.000 0.867 122 T HN 0.464 nan 8.240 nan 0.000 0.454 123 Q N 0.162 119.933 119.800 -0.048 0.000 2.124 123 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 123 Q C 2.654 178.641 176.000 -0.021 0.000 0.977 123 Q CA 1.993 57.776 55.803 -0.033 0.000 0.850 123 Q CB -0.313 28.399 28.738 -0.044 0.000 0.901 123 Q HN 0.757 nan 8.270 nan 0.000 0.429 124 T N -1.031 113.513 114.554 -0.016 0.000 2.867 124 T HA -0.071 4.279 4.350 0.000 0.000 0.268 124 T C 1.833 176.558 174.700 0.043 0.000 1.057 124 T CA 0.669 62.784 62.100 0.025 0.000 1.136 124 T CB -0.276 68.661 68.868 0.114 0.000 0.874 124 T HN 0.141 nan 8.240 nan 0.000 0.466 125 L N 0.184 121.430 121.223 0.039 0.000 2.093 125 L HA 0.068 4.408 4.340 0.000 0.000 0.208 125 L C 3.236 180.128 176.870 0.036 0.000 1.085 125 L CA 1.288 56.151 54.840 0.039 0.000 0.755 125 L CB -0.488 41.591 42.059 0.033 0.000 0.904 125 L HN 0.207 nan 8.230 nan 0.000 0.435 126 R N 0.156 120.671 120.500 0.024 0.000 2.081 126 R HA -0.158 4.182 4.340 0.000 0.000 0.235 126 R C 2.362 178.679 176.300 0.028 0.000 1.131 126 R CA 1.355 57.468 56.100 0.021 0.000 0.960 126 R CB -0.212 30.093 30.300 0.009 0.000 0.856 126 R HN 0.343 nan 8.270 nan 0.000 0.436 127 A N 0.631 123.467 122.820 0.028 0.000 1.902 127 A HA -0.116 4.204 4.320 0.000 0.000 0.217 127 A C 2.320 179.945 177.584 0.067 0.000 1.181 127 A CA 1.667 53.727 52.037 0.038 0.000 0.623 127 A CB -0.746 18.269 19.000 0.025 0.000 0.818 127 A HN 0.514 nan 8.150 nan 0.000 0.443 128 A N -0.107 122.755 122.820 0.070 0.000 1.933 128 A HA 0.140 4.460 4.320 0.000 0.000 0.218 128 A C 2.479 180.152 177.584 0.147 0.000 1.175 128 A CA 2.044 54.141 52.037 0.099 0.000 0.628 128 A CB -0.977 18.065 19.000 0.071 0.000 0.814 128 A HN 1.094 nan 8.150 nan 0.000 0.444 129 A N -0.319 122.558 122.820 0.095 0.000 1.940 129 A HA 0.156 4.476 4.320 0.000 0.000 0.219 129 A C 2.237 179.840 177.584 0.032 0.000 1.176 129 A CA 1.954 54.035 52.037 0.074 0.000 0.631 129 A CB -0.720 18.307 19.000 0.045 0.000 0.814 129 A HN 1.153 nan 8.150 nan 0.000 0.446 130 A N -2.361 120.485 122.820 0.043 0.000 2.307 130 A HA 0.296 4.616 4.320 0.000 0.000 0.218 130 A C 0.618 178.247 177.584 0.075 0.000 1.228 130 A CA 0.531 52.572 52.037 0.005 0.000 0.857 130 A CB -0.819 18.192 19.000 0.017 0.000 0.897 130 A HN 0.722 nan 8.150 nan 0.000 0.495 131 H N -0.902 118.183 119.070 0.024 0.000 2.820 131 H HA -0.162 4.394 4.556 0.000 0.000 0.295 131 H C -0.329 175.018 175.328 0.030 0.000 1.187 131 H CA 0.368 56.430 56.048 0.024 0.000 1.144 131 H CB -1.450 28.324 29.762 0.019 0.000 1.354 131 H HN 0.736 nan 8.280 nan 0.000 0.395 132 Q N 1.114 120.998 119.800 0.141 0.000 2.259 132 Q HA 0.090 4.430 4.340 0.000 0.000 0.249 132 Q C -1.353 174.708 176.000 0.101 0.000 0.914 132 Q CA -1.638 54.226 55.803 0.103 0.000 0.904 132 Q CB 1.104 29.886 28.738 0.074 0.000 1.213 132 Q HN 0.216 nan 8.270 nan 0.000 0.428 133 P HA -0.012 nan 4.420 nan 0.000 0.225 133 P C 0.131 177.529 177.300 0.163 0.000 1.156 133 P CA 0.757 63.952 63.100 0.158 0.000 0.787 133 P CB 0.548 32.371 31.700 0.206 0.000 0.802 134 G N -0.214 108.653 108.800 0.111 0.000 2.340 134 G HA2 0.474 4.434 3.960 0.000 0.000 0.299 134 G HA3 0.474 4.434 3.960 0.000 0.000 0.299 134 G C -1.946 172.882 174.900 -0.120 0.000 1.291 134 G CA -0.583 44.418 45.100 -0.164 0.000 0.841 134 G HN 0.184 nan 8.290 nan 0.000 0.500 135 I N -2.099 118.332 120.570 -0.232 0.000 2.740 135 I HA 0.836 5.006 4.170 0.000 0.000 0.303 135 I C -0.800 175.298 176.117 -0.031 0.000 1.044 135 I CA -1.384 59.864 61.300 -0.087 0.000 1.064 135 I CB 2.175 40.130 38.000 -0.075 0.000 1.249 135 I HN 0.437 nan 8.210 nan 0.000 0.433 136 I N 4.100 124.671 120.570 0.003 0.000 2.339 136 I HA 0.586 4.756 4.170 0.000 0.000 0.290 136 I C -0.037 176.091 176.117 0.018 0.000 0.994 136 I CA -0.169 61.148 61.300 0.028 0.000 1.191 136 I CB 1.453 39.350 38.000 -0.171 0.000 1.343 136 I HN 0.739 nan 8.210 nan 0.000 0.458 137 S N 3.268 119.076 115.700 0.179 0.000 2.541 137 S HA 0.286 4.756 4.470 0.000 0.000 0.271 137 S C -0.226 174.555 174.600 0.302 0.000 1.133 137 S CA -0.738 57.581 58.200 0.200 0.000 0.876 137 S CB 1.431 64.670 63.200 0.064 0.000 1.105 137 S HN 0.733 nan 8.310 nan 0.000 0.470 138 D N 2.556 123.113 120.400 0.263 0.000 2.339 138 D HA 0.110 4.750 4.640 0.000 0.000 0.217 138 D C 0.513 176.814 176.300 0.002 0.000 1.050 138 D CA -0.088 53.961 54.000 0.081 0.000 0.856 138 D CB -0.159 40.584 40.800 -0.096 0.000 0.922 138 D HN 0.416 nan 8.370 nan 0.000 0.518 139 I N 1.229 121.779 120.570 -0.032 0.000 2.587 139 I HA 0.305 4.475 4.170 0.000 0.000 0.284 139 I C 1.802 177.928 176.117 0.014 0.000 1.134 139 I CA 1.154 62.394 61.300 -0.099 0.000 1.410 139 I CB 0.139 37.922 38.000 -0.361 0.000 1.392 139 I HN 0.434 nan 8.210 nan 0.000 0.545 140 G N 6.648 115.451 108.800 0.005 0.000 2.259 140 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 140 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 140 G C 0.443 175.314 174.900 -0.049 0.000 1.001 140 G CA -0.651 44.449 45.100 -0.000 0.000 0.627 140 G HN 0.435 nan 8.290 nan 0.000 0.501 141 I N 2.211 122.749 120.570 -0.054 0.000 2.826 141 I HA 0.267 4.437 4.170 0.000 0.000 0.295 141 I C 1.925 177.994 176.117 -0.080 0.000 1.213 141 I CA 2.507 63.761 61.300 -0.078 0.000 1.436 141 I CB -0.219 37.726 38.000 -0.092 0.000 1.348 141 I HN 1.418 nan 8.210 nan 0.000 0.570 142 G N 4.315 113.067 108.800 -0.078 0.000 2.205 142 G HA2 -0.265 3.695 3.960 0.000 0.000 0.261 142 G HA3 -0.265 3.695 3.960 0.000 0.000 0.261 142 G C 0.402 175.277 174.900 -0.042 0.000 0.980 142 G CA 0.566 45.621 45.100 -0.076 0.000 0.632 142 G HN 0.893 nan 8.290 nan 0.000 0.533 143 T N -2.076 112.466 114.554 -0.021 0.000 2.889 143 T HA 0.622 4.972 4.350 0.000 0.000 0.278 143 T C 1.425 176.149 174.700 0.041 0.000 0.995 143 T CA 0.191 62.324 62.100 0.056 0.000 0.966 143 T CB 0.986 69.908 68.868 0.090 0.000 1.237 143 T HN 1.142 nan 8.240 nan 0.000 0.591 144 F N 0.084 120.011 119.950 -0.038 0.000 2.333 144 F HA 0.089 4.616 4.527 0.000 0.000 0.300 144 F C 1.653 177.429 175.800 -0.041 0.000 1.083 144 F CA 0.511 58.479 58.000 -0.054 0.000 1.395 144 F CB -1.337 37.586 39.000 -0.128 0.000 1.056 144 F HN 0.235 nan 8.300 nan 0.000 0.529 145 V N 0.368 119.795 119.914 -0.811 0.000 2.626 145 V HA -0.197 3.923 4.120 0.000 0.000 0.252 145 V C 0.987 176.901 176.094 -0.300 0.000 1.067 145 V CA 1.486 63.405 62.300 -0.636 0.000 1.081 145 V CB -0.889 30.635 31.823 -0.497 0.000 0.686 145 V HN 0.327 nan 8.190 nan 0.000 0.468 146 D N 0.413 120.690 120.400 -0.205 0.000 2.458 146 D HA 0.016 4.656 4.640 0.000 0.000 0.243 146 D C -1.632 174.609 176.300 -0.097 0.000 1.146 146 D CA -1.656 52.260 54.000 -0.140 0.000 0.877 146 D CB 1.778 42.522 40.800 -0.094 0.000 1.176 146 D HN 0.105 nan 8.370 nan 0.000 0.461 147 P HA -0.078 nan 4.420 nan 0.000 0.221 147 P C 0.960 178.245 177.300 -0.026 0.000 1.145 147 P CA 0.982 64.054 63.100 -0.047 0.000 0.795 147 P CB 0.213 31.886 31.700 -0.046 0.000 0.775 148 R N -1.238 119.241 120.500 -0.035 0.000 2.280 148 R HA 0.003 4.343 4.340 0.000 0.000 0.207 148 R C 1.866 178.158 176.300 -0.013 0.000 1.043 148 R CA 0.896 56.981 56.100 -0.026 0.000 1.006 148 R CB -0.067 30.212 30.300 -0.036 0.000 0.885 148 R HN 0.410 nan 8.270 nan 0.000 0.467 149 Q N -0.765 119.032 119.800 -0.005 0.000 2.729 149 Q HA 0.084 4.424 4.340 0.000 0.000 0.228 149 Q C 0.953 176.980 176.000 0.045 0.000 1.021 149 Q CA 0.018 55.836 55.803 0.025 0.000 0.561 149 Q CB 0.298 29.063 28.738 0.045 0.000 3.921 149 Q HN -0.045 nan 8.270 nan 0.000 0.430 150 Q N -0.506 119.342 119.800 0.080 0.000 2.247 150 Q HA 0.243 4.583 4.340 0.000 0.000 0.211 150 Q C 0.174 176.221 176.000 0.077 0.000 0.861 150 Q CA 0.531 56.396 55.803 0.103 0.000 0.949 150 Q CB 1.242 30.100 28.738 0.201 0.000 1.115 150 Q HN 0.732 nan 8.270 nan 0.000 0.507 151 G N 0.502 109.311 108.800 0.015 0.000 2.296 151 G HA2 -0.224 3.737 3.960 0.000 0.000 0.282 151 G HA3 -0.224 3.737 3.960 0.000 0.000 0.282 151 G C 0.873 175.800 174.900 0.045 0.000 1.014 151 G CA 0.510 45.610 45.100 -0.000 0.000 0.812 151 G HN 0.877 nan 8.290 nan 0.000 0.508 152 G N -1.614 107.163 108.800 -0.039 0.000 2.162 152 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 152 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 152 G C 0.387 175.439 174.900 0.252 0.000 0.976 152 G CA 1.101 46.211 45.100 0.017 0.000 0.655 152 G HN 1.060 nan 8.290 nan 0.000 0.533 153 K N -0.090 120.407 120.400 0.163 0.000 2.276 153 K HA 0.573 4.893 4.320 0.000 0.000 0.283 153 K C 1.288 177.869 176.600 -0.032 0.000 1.044 153 K CA -0.513 55.745 56.287 -0.048 0.000 0.944 153 K CB 1.146 33.597 32.500 -0.082 0.000 1.012 153 K HN 0.150 nan 8.250 nan 0.000 0.472 154 L N 1.898 123.003 121.223 -0.197 0.000 2.513 154 L HA 0.006 4.346 4.340 0.000 0.000 0.222 154 L C 0.310 177.044 176.870 -0.226 0.000 1.096 154 L CA 0.143 54.842 54.840 -0.236 0.000 0.857 154 L CB -0.288 41.479 42.059 -0.487 0.000 1.026 154 L HN 0.760 nan 8.230 nan 0.000 0.469 155 N N -2.398 116.177 118.700 -0.208 0.000 2.902 155 N HA 0.106 4.846 4.740 0.000 0.000 0.268 155 N C 0.024 175.464 175.510 -0.117 0.000 1.450 155 N CA -0.779 52.176 53.050 -0.158 0.000 0.819 155 N CB 0.538 38.925 38.487 -0.167 0.000 1.540 155 N HN -0.190 nan 8.380 nan 0.000 0.545 156 E N -0.773 119.376 120.200 -0.086 0.000 2.285 156 E HA -0.006 4.344 4.350 0.000 0.000 0.194 156 E C 1.162 177.731 176.600 -0.052 0.000 0.997 156 E CA 0.430 56.795 56.400 -0.058 0.000 0.845 156 E CB 0.141 29.815 29.700 -0.044 0.000 0.782 156 E HN 0.351 nan 8.360 nan 0.000 0.491 157 V N 1.063 120.940 119.914 -0.062 0.000 2.871 157 V HA -0.070 4.050 4.120 0.000 0.000 0.256 157 V C 0.579 176.645 176.094 -0.047 0.000 1.082 157 V CA 1.118 63.393 62.300 -0.042 0.000 1.105 157 V CB 0.082 31.886 31.823 -0.032 0.000 0.713 157 V HN 0.140 nan 8.190 nan 0.000 0.473 158 T N 1.965 116.455 114.554 -0.107 0.000 2.752 158 T HA 0.197 4.547 4.350 0.000 0.000 0.295 158 T C 0.746 175.405 174.700 -0.068 0.000 0.923 158 T CA -0.150 61.856 62.100 -0.157 0.000 1.112 158 T CB 0.843 69.471 68.868 -0.400 0.000 0.884 158 T HN 0.312 nan 8.240 nan 0.000 0.525 159 K N 1.842 122.259 120.400 0.029 0.000 2.424 159 K HA 0.143 4.463 4.320 0.000 0.000 0.200 159 K C 0.814 177.498 176.600 0.140 0.000 1.279 159 K CA -0.008 56.322 56.287 0.070 0.000 0.918 159 K CB 0.233 32.770 32.500 0.062 0.000 1.287 159 K HN 0.602 nan 8.250 nan 0.000 0.502 160 E N 3.117 123.448 120.200 0.218 0.000 2.417 160 E HA -0.045 4.305 4.350 0.000 0.000 0.261 160 E C -0.909 175.866 176.600 0.293 0.000 1.000 160 E CA -0.008 56.539 56.400 0.245 0.000 0.919 160 E CB 0.460 30.324 29.700 0.273 0.000 0.955 160 E HN -0.014 nan 8.360 nan 0.000 0.455 161 D N 5.022 125.537 120.400 0.193 0.000 2.383 161 D HA 0.061 4.702 4.640 0.000 0.000 0.252 161 D C 0.745 177.136 176.300 0.152 0.000 1.166 161 D CA 0.150 54.252 54.000 0.171 0.000 0.879 161 D CB 1.143 42.008 40.800 0.107 0.000 1.164 161 D HN 0.481 nan 8.370 nan 0.000 0.462 162 L N 1.719 123.026 121.223 0.141 0.000 2.575 162 L HA 0.277 4.617 4.340 0.000 0.000 0.228 162 L C 0.533 177.456 176.870 0.088 0.000 1.075 162 L CA 0.265 55.167 54.840 0.103 0.000 0.867 162 L CB 0.313 42.386 42.059 0.023 0.000 1.097 162 L HN 0.231 nan 8.230 nan 0.000 0.485 163 I N 0.832 121.416 120.570 0.022 0.000 2.474 163 I HA 0.258 4.428 4.170 0.000 0.000 0.294 163 I C -0.472 175.612 176.117 -0.054 0.000 1.005 163 I CA -0.500 60.711 61.300 -0.149 0.000 1.113 163 I CB 1.842 39.621 38.000 -0.367 0.000 1.289 163 I HN 0.008 nan 8.210 nan 0.000 0.436 164 K N 5.262 125.658 120.400 -0.007 0.000 2.435 164 K HA 0.669 4.989 4.320 0.000 0.000 0.251 164 K C -1.398 175.207 176.600 0.009 0.000 0.954 164 K CA -1.014 55.286 56.287 0.020 0.000 0.820 164 K CB 2.512 35.048 32.500 0.060 0.000 1.292 164 K HN 0.331 nan 8.250 nan 0.000 0.436 165 L N 2.689 123.907 121.223 -0.007 0.000 2.331 165 L HA 0.367 4.707 4.340 0.000 0.000 0.278 165 L C -0.642 176.242 176.870 0.023 0.000 1.106 165 L CA 0.023 54.863 54.840 0.000 0.000 0.824 165 L CB 1.311 43.355 42.059 -0.024 0.000 1.142 165 L HN 0.631 nan 8.230 nan 0.000 0.443 166 V N 1.617 121.576 119.914 0.075 0.000 3.160 166 V HA 0.720 4.840 4.120 0.000 0.000 0.310 166 V C -0.952 175.185 176.094 0.070 0.000 1.181 166 V CA -0.847 61.485 62.300 0.052 0.000 1.047 166 V CB 1.849 33.759 31.823 0.145 0.000 1.068 166 V HN 0.853 nan 8.190 nan 0.000 0.441 167 E N 0.411 120.535 120.200 -0.126 0.000 2.256 167 E HA 0.687 5.037 4.350 0.000 0.000 0.268 167 E C -2.310 174.068 176.600 -0.369 0.000 0.877 167 E CA -0.591 55.763 56.400 -0.076 0.000 0.757 167 E CB 2.172 31.810 29.700 -0.103 0.000 1.183 167 E HN 0.660 nan 8.360 nan 0.000 0.418 168 F N 2.192 122.287 119.950 0.243 0.000 2.574 168 F HA 0.230 4.757 4.527 0.000 0.000 0.313 168 F C -0.326 175.594 175.800 0.200 0.000 1.130 168 F CA -0.805 57.284 58.000 0.149 0.000 0.936 168 F CB 1.834 40.830 39.000 -0.006 0.000 1.219 168 F HN 0.471 nan 8.300 nan 0.000 0.445 169 D N 2.214 122.770 120.400 0.261 0.000 2.708 169 D HA -0.314 4.326 4.640 0.000 0.000 0.236 169 D C 0.213 176.594 176.300 0.135 0.000 1.146 169 D CA 1.288 55.395 54.000 0.179 0.000 0.662 169 D CB -1.191 39.725 40.800 0.193 0.000 1.059 169 D HN 0.959 nan 8.370 nan 0.000 0.428 170 N N -0.832 117.924 118.700 0.092 0.000 2.721 170 N HA -0.265 4.475 4.740 0.000 0.000 0.249 170 N C -0.788 174.744 175.510 0.037 0.000 1.072 170 N CA 1.351 54.428 53.050 0.045 0.000 0.710 170 N CB -0.221 38.281 38.487 0.025 0.000 0.993 170 N HN 0.430 nan 8.380 nan 0.000 0.547 171 K N 0.210 120.655 120.400 0.075 0.000 2.435 171 K HA 0.331 4.651 4.320 0.000 0.000 0.251 171 K C -0.919 175.611 176.600 -0.116 0.000 0.954 171 K CA -0.739 55.518 56.287 -0.049 0.000 0.820 171 K CB 1.476 33.923 32.500 -0.089 0.000 1.292 171 K HN 0.111 nan 8.250 nan 0.000 0.436 172 E N 1.581 121.628 120.200 -0.254 0.000 2.313 172 E HA 0.208 4.558 4.350 0.000 0.000 0.276 172 E C -1.086 175.262 176.600 -0.419 0.000 1.031 172 E CA -0.016 56.264 56.400 -0.201 0.000 0.857 172 E CB 0.665 30.274 29.700 -0.152 0.000 1.040 172 E HN 0.309 nan 8.360 nan 0.000 0.408 173 Y N 0.648 120.991 120.300 0.071 0.000 2.588 173 Y HA 0.371 4.921 4.550 0.000 0.000 0.343 173 Y C -0.352 175.580 175.900 0.055 0.000 1.065 173 Y CA -0.942 57.209 58.100 0.086 0.000 1.038 173 Y CB 1.278 39.844 38.460 0.178 0.000 1.297 173 Y HN 0.280 nan 8.280 nan 0.000 0.467 174 L N 1.902 123.239 121.223 0.191 0.000 2.322 174 L HA 0.376 4.716 4.340 0.000 0.000 0.279 174 L C -1.214 175.702 176.870 0.077 0.000 1.036 174 L CA -0.962 53.877 54.840 -0.000 0.000 0.807 174 L CB 1.263 43.152 42.059 -0.285 0.000 1.226 174 L HN 0.609 nan 8.230 nan 0.000 0.433 175 Y N 2.780 123.028 120.300 -0.087 0.000 2.353 175 Y HA 0.376 4.926 4.550 0.000 0.000 0.340 175 Y C -1.150 174.666 175.900 -0.141 0.000 0.972 175 Y CA -0.591 57.498 58.100 -0.019 0.000 1.157 175 Y CB 0.559 39.042 38.460 0.039 0.000 1.157 175 Y HN 0.304 nan 8.280 nan 0.000 0.495 176 Y N 5.650 125.576 120.300 -0.623 0.000 2.335 176 Y HA 0.283 4.833 4.550 0.000 0.000 0.339 176 Y C 0.284 175.777 175.900 -0.680 0.000 0.987 176 Y CA -0.887 56.846 58.100 -0.611 0.000 1.140 176 Y CB 1.099 39.129 38.460 -0.717 0.000 1.173 176 Y HN 0.512 nan 8.280 nan 0.000 0.486 177 K N 2.566 122.848 120.400 -0.197 0.000 2.448 177 K HA 0.453 4.773 4.320 0.000 0.000 0.278 177 K C -0.366 176.289 176.600 0.092 0.000 1.009 177 K CA -0.223 56.035 56.287 -0.050 0.000 0.995 177 K CB 0.404 32.979 32.500 0.124 0.000 0.917 177 K HN 0.790 nan 8.250 nan 0.000 0.481 178 A N 5.447 128.293 122.820 0.043 0.000 2.301 178 A HA 0.444 4.764 4.320 0.000 0.000 0.298 178 A C -0.475 177.146 177.584 0.062 0.000 1.185 178 A CA -0.658 51.424 52.037 0.075 0.000 0.830 178 A CB 0.136 19.164 19.000 0.047 0.000 1.112 178 A HN 0.757 nan 8.150 nan 0.000 0.508 179 I N 2.032 122.636 120.570 0.057 0.000 2.406 179 I HA 0.497 4.667 4.170 0.000 0.000 0.290 179 I C 0.488 176.607 176.117 0.002 0.000 0.999 179 I CA -0.337 60.967 61.300 0.007 0.000 1.124 179 I CB 2.031 40.028 38.000 -0.004 0.000 1.289 179 I HN 0.692 nan 8.210 nan 0.000 0.441 180 A N 8.008 130.816 122.820 -0.019 0.000 2.290 180 A HA 0.794 5.114 4.320 0.000 0.000 0.310 180 A C -2.541 175.025 177.584 -0.030 0.000 1.202 180 A CA -1.434 50.600 52.037 -0.006 0.000 0.837 180 A CB 0.109 19.110 19.000 0.001 0.000 1.139 180 A HN 0.376 nan 8.150 nan 0.000 0.509 181 P HA 0.307 nan 4.420 nan 0.000 0.276 181 P C -0.317 176.969 177.300 -0.024 0.000 1.252 181 P CA -0.275 62.808 63.100 -0.029 0.000 0.802 181 P CB 0.908 32.598 31.700 -0.017 0.000 1.035 182 D N -0.327 120.052 120.400 -0.035 0.000 2.380 182 D HA 0.143 4.783 4.640 0.000 0.000 0.212 182 D C 0.398 176.695 176.300 -0.004 0.000 1.021 182 D CA 1.114 55.101 54.000 -0.022 0.000 0.884 182 D CB 0.465 41.247 40.800 -0.030 0.000 1.001 182 D HN 0.197 nan 8.370 nan 0.000 0.506 183 I N 0.725 121.282 120.570 -0.022 0.000 2.619 183 I HA 0.511 4.681 4.170 0.000 0.000 0.292 183 I C -0.678 175.416 176.117 -0.038 0.000 1.100 183 I CA -1.046 60.248 61.300 -0.010 0.000 1.043 183 I CB 1.898 39.878 38.000 -0.032 0.000 1.239 183 I HN -0.267 nan 8.210 nan 0.000 0.420 184 A N 5.749 128.596 122.820 0.045 0.000 2.355 184 A HA 0.826 5.146 4.320 0.000 0.000 0.317 184 A C -1.404 176.349 177.584 0.281 0.000 1.094 184 A CA -0.379 51.702 52.037 0.073 0.000 0.764 184 A CB 1.111 20.163 19.000 0.086 0.000 1.230 184 A HN 0.393 nan 8.150 nan 0.000 0.448 185 F N 3.213 123.185 119.950 0.036 0.000 2.308 185 F HA 0.451 4.978 4.527 0.000 0.000 0.370 185 F C 0.447 176.270 175.800 0.038 0.000 1.100 185 F CA -1.357 56.664 58.000 0.035 0.000 1.108 185 F CB 0.458 39.480 39.000 0.035 0.000 1.293 185 F HN 0.573 nan 8.300 nan 0.000 0.478 186 I N 0.632 121.325 120.570 0.205 0.000 3.217 186 I HA 0.822 4.992 4.170 0.000 0.000 0.308 186 I C -0.713 175.450 176.117 0.078 0.000 1.091 186 I CA -1.235 60.150 61.300 0.141 0.000 1.013 186 I CB 2.627 40.706 38.000 0.133 0.000 1.250 186 I HN 0.452 nan 8.210 nan 0.000 0.496 187 R N 1.592 122.130 120.500 0.063 0.000 2.604 187 R HA 0.831 5.171 4.340 0.000 0.000 0.270 187 R C -1.926 174.250 176.300 -0.207 0.000 1.052 187 R CA -0.369 55.709 56.100 -0.037 0.000 0.902 187 R CB 2.230 32.527 30.300 -0.006 0.000 1.233 187 R HN 1.077 nan 8.270 nan 0.000 0.455 188 A N 1.207 123.794 122.820 -0.388 0.000 2.552 188 A HA 0.504 4.824 4.320 0.000 0.000 0.288 188 A C 0.109 177.418 177.584 -0.459 0.000 1.193 188 A CA -0.525 51.001 52.037 -0.852 0.000 0.713 188 A CB 1.464 19.932 19.000 -0.887 0.000 1.305 188 A HN 0.697 nan 8.150 nan 0.000 0.424 189 T N 0.405 114.704 114.554 -0.425 0.000 2.852 189 T HA 0.195 4.545 4.350 0.000 0.000 0.256 189 T C 0.385 175.003 174.700 -0.138 0.000 1.038 189 T CA 1.944 63.930 62.100 -0.190 0.000 1.141 189 T CB -0.104 68.700 68.868 -0.106 0.000 0.869 189 T HN 0.734 nan 8.240 nan 0.000 0.439 190 T N 1.163 115.633 114.554 -0.140 0.000 2.933 190 T HA 0.572 4.922 4.350 0.000 0.000 0.305 190 T C -0.841 173.821 174.700 -0.064 0.000 1.092 190 T CA -0.943 61.112 62.100 -0.074 0.000 1.008 190 T CB 1.698 70.546 68.868 -0.033 0.000 1.102 190 T HN 0.550 nan 8.240 nan 0.000 0.469 191 C N 1.579 120.858 119.300 -0.036 0.000 3.090 191 C HA 0.943 5.403 4.460 0.000 0.000 0.305 191 C C -0.324 174.678 174.990 0.020 0.000 1.292 191 C CA -1.091 57.925 59.018 -0.003 0.000 1.482 191 C CB 1.250 28.978 27.740 -0.021 0.000 1.897 191 C HN 0.952 nan 8.230 nan 0.000 0.469 192 D N 1.029 121.464 120.400 0.059 0.000 2.447 192 D HA 0.284 4.924 4.640 0.000 0.000 0.265 192 D C 1.267 177.601 176.300 0.057 0.000 1.250 192 D CA 0.175 54.207 54.000 0.054 0.000 1.046 192 D CB 0.603 41.434 40.800 0.053 0.000 1.095 192 D HN 0.851 nan 8.370 nan 0.000 0.555 193 S N -1.384 114.344 115.700 0.046 0.000 2.507 193 S HA -0.141 4.329 4.470 0.000 0.000 0.235 193 S C 0.994 175.630 174.600 0.059 0.000 0.988 193 S CA 0.662 58.885 58.200 0.039 0.000 0.944 193 S CB -0.547 62.669 63.200 0.027 0.000 0.762 193 S HN 0.603 nan 8.310 nan 0.000 0.526 194 E N 0.360 120.627 120.200 0.111 0.000 2.481 194 E HA 0.314 4.664 4.350 0.000 0.000 0.198 194 E C 1.125 177.779 176.600 0.090 0.000 1.027 194 E CA 0.186 56.674 56.400 0.145 0.000 0.900 194 E CB 0.328 30.184 29.700 0.259 0.000 0.993 194 E HN 0.672 nan 8.360 nan 0.000 0.482 195 G N 1.122 109.958 108.800 0.060 0.000 2.176 195 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 195 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 195 G C -0.187 174.652 174.900 -0.101 0.000 0.986 195 G CA -0.373 44.698 45.100 -0.049 0.000 0.643 195 G HN 0.226 nan 8.290 nan 0.000 0.522 196 Y N 1.520 121.783 120.300 -0.063 0.000 2.569 196 Y HA 0.448 4.998 4.550 0.000 0.000 0.332 196 Y C 0.880 176.757 175.900 -0.038 0.000 1.120 196 Y CA 0.652 58.711 58.100 -0.067 0.000 1.416 196 Y CB 0.881 39.308 38.460 -0.054 0.000 1.210 196 Y HN 0.545 nan 8.280 nan 0.000 0.528 197 A N 2.750 125.618 122.820 0.081 0.000 2.355 197 A HA 0.767 5.088 4.320 0.000 0.000 0.317 197 A C -0.188 177.480 177.584 0.141 0.000 1.094 197 A CA -0.593 51.477 52.037 0.055 0.000 0.764 197 A CB 0.790 19.783 19.000 -0.012 0.000 1.230 197 A HN 0.669 nan 8.150 nan 0.000 0.448 198 T N -1.942 112.664 114.554 0.086 0.000 2.940 198 T HA 0.703 5.053 4.350 0.000 0.000 0.288 198 T C -0.637 174.137 174.700 0.124 0.000 1.033 198 T CA -0.333 61.880 62.100 0.189 0.000 1.033 198 T CB 0.909 69.848 68.868 0.118 0.000 1.079 198 T HN 0.314 nan 8.240 nan 0.000 0.496 199 F N 1.014 121.012 119.950 0.079 0.000 2.855 199 F HA 0.256 4.783 4.527 0.000 0.000 0.317 199 F C 2.033 177.897 175.800 0.106 0.000 1.169 199 F CA -1.001 57.075 58.000 0.128 0.000 1.299 199 F CB 0.416 39.582 39.000 0.276 0.000 0.962 199 F HN 0.767 nan 8.300 nan 0.000 0.506 200 E N -0.362 119.937 120.200 0.165 0.000 2.153 200 E HA -0.200 4.150 4.350 0.000 0.000 0.194 200 E C 0.347 176.986 176.600 0.063 0.000 0.988 200 E CA 1.712 58.173 56.400 0.101 0.000 0.811 200 E CB -0.066 29.665 29.700 0.052 0.000 0.746 200 E HN 0.294 nan 8.360 nan 0.000 0.466 201 D N 0.640 121.068 120.400 0.047 0.000 2.369 201 D HA 0.070 4.710 4.640 0.000 0.000 0.211 201 D C -0.098 176.222 176.300 0.034 0.000 1.077 201 D CA 0.037 54.054 54.000 0.029 0.000 0.842 201 D CB 0.316 41.123 40.800 0.012 0.000 0.947 201 D HN 0.101 nan 8.370 nan 0.000 0.509 202 E N 0.839 121.078 120.200 0.065 0.000 2.390 202 E HA 0.136 4.486 4.350 0.000 0.000 0.261 202 E C 0.765 177.383 176.600 0.030 0.000 1.076 202 E CA -0.364 56.081 56.400 0.075 0.000 0.905 202 E CB 1.454 31.273 29.700 0.197 0.000 0.984 202 E HN -0.162 nan 8.360 nan 0.000 0.427 206 L N 0.721 121.993 121.223 0.082 0.000 6.780 206 L HA -0.356 3.984 4.340 0.000 0.000 0.053 206 L C 0.375 177.278 176.870 0.054 0.000 1.778 206 L CA 1.895 56.777 54.840 0.069 0.000 1.657 206 L CB -0.732 41.379 42.059 0.087 0.000 2.738 206 L HN 0.446 nan 8.230 nan 0.000 1.065 207 D N -0.259 120.175 120.400 0.056 0.000 2.772 207 D HA 0.428 5.068 4.640 0.000 0.000 0.272 207 D C 0.887 177.204 176.300 0.027 0.000 1.314 207 D CA 0.366 54.385 54.000 0.031 0.000 0.835 207 D CB 0.630 41.457 40.800 0.045 0.000 1.080 207 D HN 0.620 nan 8.370 nan 0.000 0.482 208 A N 0.520 123.358 122.820 0.029 0.000 1.883 208 A HA -0.173 4.147 4.320 0.000 0.000 0.217 208 A C 1.958 179.560 177.584 0.030 0.000 1.186 208 A CA 1.308 53.390 52.037 0.075 0.000 0.624 208 A CB -0.553 18.561 19.000 0.189 0.000 0.822 208 A HN 0.367 nan 8.150 nan 0.000 0.444 209 L N -0.260 120.934 121.223 -0.047 0.000 2.056 209 L HA -0.088 4.252 4.340 0.000 0.000 0.207 209 L C 2.392 179.247 176.870 -0.025 0.000 1.078 209 L CA 1.834 56.639 54.840 -0.057 0.000 0.749 209 L CB -0.538 41.453 42.059 -0.114 0.000 0.901 209 L HN 0.144 nan 8.230 nan 0.000 0.433 210 V N 0.028 119.933 119.914 -0.016 0.000 2.255 210 V HA -0.345 3.775 4.120 0.000 0.000 0.247 210 V C 2.513 178.622 176.094 0.024 0.000 1.051 210 V CA 2.410 64.712 62.300 0.004 0.000 1.018 210 V CB -0.466 31.362 31.823 0.007 0.000 0.641 210 V HN 0.447 nan 8.190 nan 0.000 0.445 211 I N 0.201 120.790 120.570 0.032 0.000 2.179 211 I HA -0.261 3.909 4.170 0.000 0.000 0.242 211 I C 2.654 178.802 176.117 0.051 0.000 1.088 211 I CA 1.573 62.899 61.300 0.044 0.000 1.357 211 I CB -0.633 37.399 38.000 0.053 0.000 1.051 211 I HN 0.300 nan 8.210 nan 0.000 0.409 212 A N 0.089 122.937 122.820 0.046 0.000 1.908 212 A HA -0.268 4.052 4.320 0.000 0.000 0.218 212 A C 2.266 179.889 177.584 0.066 0.000 1.181 212 A CA 1.678 53.743 52.037 0.046 0.000 0.627 212 A CB -0.624 18.381 19.000 0.008 0.000 0.818 212 A HN 0.487 nan 8.150 nan 0.000 0.445 213 Q N -0.846 118.982 119.800 0.046 0.000 2.119 213 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 213 Q C 2.453 178.516 176.000 0.105 0.000 0.972 213 Q CA 1.202 57.048 55.803 0.073 0.000 0.847 213 Q CB -0.357 28.403 28.738 0.037 0.000 0.903 213 Q HN 0.690 nan 8.270 nan 0.000 0.433 214 A N 0.303 123.170 122.820 0.079 0.000 1.877 214 A HA -0.146 4.174 4.320 0.000 0.000 0.216 214 A C 2.304 179.941 177.584 0.088 0.000 1.186 214 A CA 1.414 53.499 52.037 0.082 0.000 0.620 214 A CB -0.681 18.355 19.000 0.060 0.000 0.822 214 A HN 0.210 nan 8.150 nan 0.000 0.443 215 V N -0.669 119.295 119.914 0.084 0.000 2.307 215 V HA -0.249 3.872 4.120 0.000 0.000 0.245 215 V C 2.458 178.607 176.094 0.092 0.000 1.045 215 V CA 2.422 64.766 62.300 0.073 0.000 1.024 215 V CB -1.018 30.844 31.823 0.065 0.000 0.651 215 V HN 0.846 nan 8.190 nan 0.000 0.449 216 H N 0.973 120.066 119.070 0.038 0.000 2.352 216 H HA -0.141 4.415 4.556 0.000 0.000 0.299 216 H C 1.988 177.345 175.328 0.048 0.000 1.097 216 H CA 2.100 58.172 56.048 0.041 0.000 1.311 216 H CB 0.002 29.791 29.762 0.046 0.000 1.377 216 H HN 0.329 nan 8.280 nan 0.000 0.504 217 N N 0.061 118.822 118.700 0.101 0.000 2.461 217 N HA -0.088 4.652 4.740 0.000 0.000 0.188 217 N C 0.702 176.310 175.510 0.163 0.000 1.134 217 N CA 0.444 53.535 53.050 0.067 0.000 0.878 217 N CB -0.080 38.430 38.487 0.039 0.000 0.972 217 N HN 0.413 nan 8.380 nan 0.000 0.456 218 N N 0.096 118.850 118.700 0.090 0.000 2.235 218 N HA 0.098 4.838 4.740 0.000 0.000 0.209 218 N C 0.533 176.042 175.510 -0.002 0.000 1.122 218 N CA 0.267 53.352 53.050 0.058 0.000 0.845 218 N CB 0.047 38.554 38.487 0.033 0.000 1.004 218 N HN 0.150 nan 8.380 nan 0.000 0.499 219 G N -0.875 107.898 108.800 -0.045 0.000 2.176 219 G HA2 -0.201 3.760 3.960 0.000 0.000 0.252 219 G HA3 -0.201 3.760 3.960 0.000 0.000 0.252 219 G C 0.457 175.330 174.900 -0.045 0.000 1.024 219 G CA 0.273 45.332 45.100 -0.069 0.000 0.755 219 G HN 0.626 nan 8.290 nan 0.000 0.507 220 G N -1.133 107.649 108.800 -0.031 0.000 2.583 220 G HA2 0.709 4.669 3.960 0.000 0.000 0.280 220 G HA3 0.709 4.669 3.960 0.000 0.000 0.280 220 G C -0.165 174.745 174.900 0.017 0.000 1.376 220 G CA -1.022 44.078 45.100 0.001 0.000 1.043 220 G HN 0.669 nan 8.290 nan 0.000 0.538 221 I N 0.459 121.052 120.570 0.038 0.000 2.382 221 I HA 0.298 4.468 4.170 0.000 0.000 0.286 221 I C -0.136 176.024 176.117 0.071 0.000 1.002 221 I CA -0.576 60.751 61.300 0.045 0.000 1.135 221 I CB 1.788 39.814 38.000 0.043 0.000 1.288 221 I HN 0.032 nan 8.210 nan 0.000 0.448 226 V N 0.212 120.079 119.914 -0.078 0.000 3.102 226 V HA 0.508 4.628 4.120 0.000 0.000 0.312 226 V C 0.311 176.366 176.094 -0.065 0.000 1.135 226 V CA -0.643 61.602 62.300 -0.091 0.000 1.022 226 V CB 1.901 33.669 31.823 -0.091 0.000 1.056 226 V HN 0.946 nan 8.190 nan 0.000 0.436 227 Q N 1.410 121.172 119.800 -0.064 0.000 2.137 227 Q HA 0.102 4.442 4.340 0.000 0.000 0.198 227 Q C 0.442 176.422 176.000 -0.032 0.000 0.960 227 Q CA 1.792 57.570 55.803 -0.041 0.000 0.847 227 Q CB 0.287 29.003 28.738 -0.037 0.000 0.915 227 Q HN 0.939 nan 8.270 nan 0.000 0.448 231 K N 1.472 121.871 120.400 -0.001 0.000 2.382 231 K HA 0.201 4.522 4.320 0.000 0.000 0.275 231 K C 0.337 176.932 176.600 -0.008 0.000 1.009 231 K CA -0.220 56.064 56.287 -0.004 0.000 0.970 231 K CB 0.568 33.063 32.500 -0.008 0.000 0.934 231 K HN 0.853 nan 8.250 nan 0.000 0.479 232 K N 2.837 123.233 120.400 -0.006 0.000 2.511 232 K HA -0.182 4.138 4.320 0.000 0.000 0.277 232 K C -0.046 176.523 176.600 -0.051 0.000 1.025 232 K CA 1.125 57.401 56.287 -0.018 0.000 1.112 232 K CB -0.069 32.424 32.500 -0.012 0.000 0.859 232 K HN 0.827 nan 8.250 nan 0.000 0.485 233 A N 2.483 125.247 122.820 -0.092 0.000 2.860 233 A HA -0.172 4.148 4.320 0.000 0.000 0.267 233 A C 0.857 178.386 177.584 -0.091 0.000 1.421 233 A CA 1.734 53.692 52.037 -0.132 0.000 0.831 233 A CB -2.588 16.331 19.000 -0.135 0.000 1.041 233 A HN 0.992 nan 8.150 nan 0.000 0.623 234 T N -2.570 111.948 114.554 -0.060 0.000 3.040 234 T HA 0.563 4.913 4.350 0.000 0.000 0.250 234 T C 0.560 175.243 174.700 -0.028 0.000 1.058 234 T CA 0.398 62.473 62.100 -0.042 0.000 0.988 234 T CB -0.092 68.762 68.868 -0.024 0.000 0.993 234 T HN 0.558 nan 8.240 nan 0.000 0.519 235 L N 2.039 123.247 121.223 -0.024 0.000 2.375 235 L HA 0.368 4.708 4.340 0.000 0.000 0.271 235 L C 0.754 177.634 176.870 0.018 0.000 1.107 235 L CA -1.168 53.681 54.840 0.016 0.000 0.806 235 L CB 0.499 42.580 42.059 0.037 0.000 1.146 235 L HN 0.284 nan 8.230 nan 0.000 0.447 236 H N 4.801 123.862 119.070 -0.015 0.000 3.046 236 H HA 0.032 4.588 4.556 0.000 0.000 0.303 236 H C -1.685 173.632 175.328 -0.017 0.000 1.002 236 H CA -1.393 54.644 56.048 -0.018 0.000 1.460 236 H CB 1.377 31.132 29.762 -0.013 0.000 1.493 236 H HN 0.353 nan 8.280 nan 0.000 0.559 237 P HA -0.145 nan 4.420 nan 0.000 0.216 237 P C 0.805 178.188 177.300 0.139 0.000 1.150 237 P CA 1.406 64.526 63.100 0.033 0.000 0.837 237 P CB 0.329 31.995 31.700 -0.057 0.000 0.786 238 K N -0.635 119.959 120.400 0.323 0.000 2.486 238 K HA 0.099 4.419 4.320 0.000 0.000 0.194 238 K C 1.760 178.396 176.600 0.059 0.000 1.033 238 K CA 0.497 56.881 56.287 0.161 0.000 1.004 238 K CB -0.087 32.492 32.500 0.133 0.000 0.798 238 K HN 0.068 nan 8.250 nan 0.000 0.495 239 S N 0.302 116.062 115.700 0.100 0.000 2.503 239 S HA 0.056 4.526 4.470 0.000 0.000 0.215 239 S C 0.495 175.135 174.600 0.068 0.000 1.003 239 S CA -0.173 58.056 58.200 0.050 0.000 0.910 239 S CB 0.499 63.734 63.200 0.059 0.000 0.790 239 S HN -0.061 nan 8.310 nan 0.000 0.514 240 V N 3.967 123.928 119.914 0.079 0.000 2.479 240 V HA 0.168 4.288 4.120 0.000 0.000 0.281 240 V C 1.066 177.176 176.094 0.026 0.000 1.031 240 V CA 0.097 62.452 62.300 0.092 0.000 1.038 240 V CB 0.755 32.655 31.823 0.128 0.000 0.981 240 V HN 0.283 nan 8.190 nan 0.000 0.478 241 R N 4.134 124.655 120.500 0.034 0.000 2.225 241 R HA 0.398 4.738 4.340 0.000 0.000 0.194 241 R C 0.105 176.353 176.300 -0.087 0.000 0.957 241 R CA 0.531 56.552 56.100 -0.131 0.000 1.042 241 R CB 0.327 30.376 30.300 -0.418 0.000 1.004 241 R HN 0.565 nan 8.270 nan 0.000 0.509 242 I N 3.984 124.560 120.570 0.010 0.000 2.439 242 I HA 0.271 4.441 4.170 0.000 0.000 0.283 242 I C -2.437 173.535 176.117 -0.242 0.000 1.023 242 I CA -2.466 58.781 61.300 -0.089 0.000 1.100 242 I CB 2.507 40.510 38.000 0.005 0.000 1.238 242 I HN -0.281 nan 8.210 nan 0.000 0.445 243 P HA 0.052 nan 4.420 nan 0.000 0.268 243 P C 0.965 177.523 177.300 -1.237 0.000 1.205 243 P CA 0.033 62.586 63.100 -0.911 0.000 0.771 243 P CB 1.051 32.109 31.700 -1.070 0.000 0.858 244 G N 2.428 110.119 108.800 -1.849 0.000 2.448 244 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 244 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 244 G C 1.014 175.572 174.900 -0.570 0.000 1.127 244 G CA 0.521 45.011 45.100 -1.018 0.000 0.766 244 G HN 0.629 nan 8.290 nan 0.000 0.552 245 Y N -0.199 119.841 120.300 -0.433 0.000 2.571 245 Y HA 0.303 4.854 4.550 0.000 0.000 0.294 245 Y C 1.999 177.717 175.900 -0.304 0.000 1.141 245 Y CA -0.134 57.817 58.100 -0.248 0.000 1.308 245 Y CB -0.469 37.885 38.460 -0.177 0.000 1.002 245 Y HN 0.114 nan 8.280 nan 0.000 0.551 246 L N 0.242 121.221 121.223 -0.406 0.000 2.492 246 L HA 0.112 4.453 4.340 0.000 0.000 0.223 246 L C 0.016 176.820 176.870 -0.109 0.000 1.132 246 L CA -0.137 54.509 54.840 -0.324 0.000 0.850 246 L CB 0.067 41.929 42.059 -0.327 0.000 0.966 246 L HN 0.029 nan 8.230 nan 0.000 0.454 247 V N -0.210 119.631 119.914 -0.122 0.000 2.427 247 V HA 0.159 4.279 4.120 0.000 0.000 0.286 247 V C 0.232 176.314 176.094 -0.020 0.000 1.034 247 V CA -0.438 61.825 62.300 -0.062 0.000 0.893 247 V CB 1.871 33.635 31.823 -0.098 0.000 0.982 247 V HN 0.091 nan 8.190 nan 0.000 0.452 248 D N 3.019 123.417 120.400 -0.004 0.000 2.431 248 D HA 0.310 4.950 4.640 0.000 0.000 0.235 248 D C 0.242 176.506 176.300 -0.060 0.000 0.980 248 D CA 0.988 54.976 54.000 -0.020 0.000 0.912 248 D CB 1.194 41.986 40.800 -0.013 0.000 1.056 248 D HN 0.401 nan 8.370 nan 0.000 0.494 249 I N 0.994 121.533 120.570 -0.052 0.000 2.686 249 I HA 0.245 4.415 4.170 0.000 0.000 0.295 249 I C -0.883 175.212 176.117 -0.038 0.000 1.114 249 I CA -0.869 60.394 61.300 -0.060 0.000 1.038 249 I CB 3.308 41.260 38.000 -0.079 0.000 1.238 249 I HN -0.381 nan 8.210 nan 0.000 0.420 250 V N 5.983 125.875 119.914 -0.037 0.000 2.555 250 V HA 0.492 4.612 4.120 0.000 0.000 0.302 250 V C -0.374 175.698 176.094 -0.035 0.000 1.038 250 V CA -0.707 61.572 62.300 -0.036 0.000 0.887 250 V CB 2.325 34.128 31.823 -0.034 0.000 0.991 250 V HN 0.398 nan 8.190 nan 0.000 0.434 251 V N 5.132 125.019 119.914 -0.045 0.000 2.409 251 V HA 0.420 4.540 4.120 0.000 0.000 0.291 251 V C -0.267 175.801 176.094 -0.044 0.000 1.020 251 V CA -0.614 61.659 62.300 -0.045 0.000 0.848 251 V CB 1.992 33.776 31.823 -0.065 0.000 0.990 251 V HN 0.606 nan 8.190 nan 0.000 0.430 252 V N 3.811 123.705 119.914 -0.033 0.000 2.364 252 V HA 0.362 4.483 4.120 0.000 0.000 0.272 252 V C -0.247 175.831 176.094 -0.028 0.000 1.036 252 V CA -0.288 61.993 62.300 -0.031 0.000 0.880 252 V CB 1.552 33.362 31.823 -0.023 0.000 0.991 252 V HN 0.923 nan 8.190 nan 0.000 0.460 253 D N 7.531 127.913 120.400 -0.030 0.000 2.462 253 D HA 0.375 5.015 4.640 0.000 0.000 0.249 253 D C -1.323 174.967 176.300 -0.017 0.000 1.117 253 D CA -2.155 51.832 54.000 -0.022 0.000 0.900 253 D CB 2.085 42.870 40.800 -0.024 0.000 1.039 253 D HN 0.212 nan 8.370 nan 0.000 0.516 254 P HA -0.076 nan 4.420 nan 0.000 0.221 254 P C 0.152 177.449 177.300 -0.006 0.000 1.145 254 P CA 0.865 63.959 63.100 -0.010 0.000 0.795 254 P CB 0.501 32.196 31.700 -0.007 0.000 0.775 255 D N -0.822 119.576 120.400 -0.003 0.000 2.368 255 D HA 0.015 4.655 4.640 0.000 0.000 0.218 255 D C 0.843 177.148 176.300 0.008 0.000 1.112 255 D CA -0.044 53.959 54.000 0.004 0.000 0.834 255 D CB -0.053 40.750 40.800 0.006 0.000 0.953 255 D HN 0.312 nan 8.370 nan 0.000 0.505 256 Q N 1.851 121.652 119.800 0.002 0.000 2.308 256 Q HA -0.002 4.338 4.340 0.000 0.000 0.313 256 Q C -0.233 175.774 176.000 0.012 0.000 1.075 256 Q CA 0.291 56.097 55.803 0.005 0.000 0.995 256 Q CB 0.470 29.201 28.738 -0.013 0.000 1.107 256 Q HN 0.055 nan 8.270 nan 0.000 0.380 257 S N 2.415 118.132 115.700 0.028 0.000 2.578 257 S HA 0.214 4.685 4.470 0.000 0.000 0.301 257 S C 0.514 175.130 174.600 0.026 0.000 1.091 257 S CA -0.842 57.377 58.200 0.032 0.000 1.032 257 S CB 1.825 65.054 63.200 0.049 0.000 1.064 257 S HN 0.818 nan 8.310 nan 0.000 0.508 258 Q N 0.165 119.977 119.800 0.021 0.000 2.135 258 Q HA 0.029 4.370 4.340 0.000 0.000 0.204 258 Q C -0.048 175.949 176.000 -0.004 0.000 0.981 258 Q CA 1.343 57.154 55.803 0.012 0.000 0.856 258 Q CB -0.355 28.394 28.738 0.019 0.000 0.902 258 Q HN 0.617 nan 8.270 nan 0.000 0.425 259 L N -2.246 118.982 121.223 0.009 0.000 2.322 259 L HA 0.355 4.696 4.340 0.000 0.000 0.252 259 L C -0.598 176.319 176.870 0.078 0.000 1.055 259 L CA -1.325 53.503 54.840 -0.020 0.000 0.849 259 L CB 1.135 43.192 42.059 -0.003 0.000 1.446 259 L HN 0.017 nan 8.230 nan 0.000 0.416 260 Y N 0.143 120.460 120.300 0.028 0.000 2.788 260 Y HA 0.158 4.708 4.550 0.000 0.000 0.341 260 Y C 1.382 177.296 175.900 0.023 0.000 1.258 260 Y CA 0.843 58.958 58.100 0.025 0.000 1.503 260 Y CB 0.502 38.978 38.460 0.028 0.000 1.325 260 Y HN 0.835 nan 8.280 nan 0.000 0.614 261 G N 0.460 109.372 108.800 0.186 0.000 2.192 261 G HA2 -0.112 3.848 3.960 0.000 0.000 0.193 261 G HA3 -0.112 3.848 3.960 0.000 0.000 0.193 261 G C 0.760 175.702 174.900 0.070 0.000 0.999 261 G CA -0.111 45.049 45.100 0.100 0.000 0.659 261 G HN 1.627 nan 8.290 nan 0.000 0.503 262 G N -0.236 108.610 108.800 0.076 0.000 2.166 262 G HA2 0.135 4.095 3.960 0.000 0.000 0.260 262 G HA3 0.135 4.095 3.960 0.000 0.000 0.260 262 G C 0.997 175.923 174.900 0.042 0.000 0.986 262 G CA 1.292 46.424 45.100 0.052 0.000 0.683 262 G HN 2.327 nan 8.290 nan 0.000 0.527 263 A N 0.808 123.656 122.820 0.047 0.000 2.483 263 A HA 0.581 4.901 4.320 0.000 0.000 0.238 263 A C -0.450 177.155 177.584 0.035 0.000 1.070 263 A CA -0.039 52.021 52.037 0.039 0.000 0.770 263 A CB 0.165 19.191 19.000 0.044 0.000 1.008 263 A HN 0.385 nan 8.150 nan 0.000 0.497 264 P HA 0.176 nan 4.420 nan 0.000 0.271 264 P C -0.243 177.073 177.300 0.028 0.000 1.233 264 P CA -0.361 62.753 63.100 0.024 0.000 0.789 264 P CB 0.250 31.960 31.700 0.018 0.000 0.951 265 V N 2.558 122.486 119.914 0.022 0.000 2.625 265 V HA -0.100 4.020 4.120 0.000 0.000 0.305 265 V C 1.132 177.245 176.094 0.031 0.000 1.055 265 V CA 0.589 62.904 62.300 0.025 0.000 1.209 265 V CB -0.872 30.962 31.823 0.018 0.000 0.877 265 V HN 0.634 nan 8.190 nan 0.000 0.489 266 N N 5.390 124.120 118.700 0.050 0.000 2.469 266 N HA 0.240 4.980 4.740 0.000 0.000 0.253 266 N C 0.888 176.437 175.510 0.066 0.000 0.970 266 N CA -0.628 52.468 53.050 0.077 0.000 0.940 266 N CB 1.163 39.724 38.487 0.125 0.000 1.128 266 N HN 0.445 nan 8.380 nan 0.000 0.503 267 R N 2.825 123.322 120.500 -0.005 0.000 2.276 267 R HA 0.022 4.362 4.340 0.000 0.000 0.203 267 R C 0.886 177.198 176.300 0.019 0.000 1.017 267 R CA 0.480 56.590 56.100 0.017 0.000 1.010 267 R CB -0.264 30.100 30.300 0.107 0.000 0.900 267 R HN 0.532 nan 8.270 nan 0.000 0.469 268 F N 0.784 120.823 119.950 0.150 0.000 2.163 268 F HA -0.037 4.490 4.527 0.000 0.000 0.297 268 F C 2.326 178.161 175.800 0.059 0.000 1.094 268 F CA 0.766 58.835 58.000 0.114 0.000 1.290 268 F CB -0.601 38.441 39.000 0.071 0.000 1.017 268 F HN -0.139 nan 8.300 nan 0.000 0.483 269 I N -0.638 120.068 120.570 0.227 0.000 2.226 269 I HA -0.297 3.873 4.170 0.000 0.000 0.245 269 I C 2.280 178.436 176.117 0.065 0.000 1.100 269 I CA 1.317 62.687 61.300 0.116 0.000 1.374 269 I CB -0.663 37.389 38.000 0.087 0.000 1.057 269 I HN 0.033 nan 8.210 nan 0.000 0.413 270 S N 0.281 116.017 115.700 0.059 0.000 2.440 270 S HA -0.084 4.386 4.470 0.000 0.000 0.238 270 S C 1.666 176.268 174.600 0.003 0.000 1.010 270 S CA 1.145 59.360 58.200 0.026 0.000 0.972 270 S CB -0.241 62.973 63.200 0.023 0.000 0.774 270 S HN 0.763 nan 8.310 nan 0.000 0.501 271 G N 0.958 109.770 108.800 0.020 0.000 2.144 271 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 271 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 271 G C 0.226 175.087 174.900 -0.065 0.000 0.988 271 G CA 0.299 45.397 45.100 -0.004 0.000 0.659 271 G HN 0.449 nan 8.290 nan 0.000 0.522 272 D N -0.670 119.658 120.400 -0.121 0.000 2.346 272 D HA 0.293 4.934 4.640 0.000 0.000 0.206 272 D C 0.547 176.399 176.300 -0.746 0.000 1.001 272 D CA 0.760 54.516 54.000 -0.407 0.000 0.871 272 D CB 0.229 40.752 40.800 -0.460 0.000 0.943 272 D HN 0.415 nan 8.370 nan 0.000 0.518 273 F N -0.558 119.344 119.950 -0.079 0.000 2.613 273 F HA 0.320 4.847 4.527 0.000 0.000 0.314 273 F C 0.175 176.079 175.800 0.174 0.000 1.075 273 F CA -0.956 57.015 58.000 -0.048 0.000 0.945 273 F CB 1.740 40.555 39.000 -0.308 0.000 1.310 273 F HN -0.526 nan 8.300 nan 0.000 0.467 274 T N 3.086 117.882 114.554 0.402 0.000 2.743 274 T HA 0.401 4.751 4.350 0.000 0.000 0.292 274 T C -0.501 174.420 174.700 0.368 0.000 0.972 274 T CA -0.373 61.915 62.100 0.312 0.000 0.967 274 T CB 0.711 69.676 68.868 0.162 0.000 0.926 274 T HN 0.413 nan 8.240 nan 0.000 0.459 275 L N 4.050 125.383 121.223 0.183 0.000 2.453 275 L HA 0.220 4.560 4.340 0.000 0.000 0.272 275 L C 0.724 177.547 176.870 -0.078 0.000 1.182 275 L CA 0.051 54.769 54.840 -0.203 0.000 0.858 275 L CB 0.408 42.186 42.059 -0.468 0.000 1.120 275 L HN 0.536 nan 8.230 nan 0.000 0.474 284 P HA 0.033 nan 4.420 nan 0.000 0.264 284 P C -0.102 177.187 177.300 -0.018 0.000 1.183 284 P CA -0.107 62.987 63.100 -0.011 0.000 0.763 284 P CB 0.837 32.533 31.700 -0.008 0.000 0.807 285 L N 3.770 124.984 121.223 -0.015 0.000 2.382 285 L HA 0.060 4.400 4.340 0.000 0.000 0.259 285 L C 0.549 177.408 176.870 -0.018 0.000 1.291 285 L CA -0.183 54.642 54.840 -0.025 0.000 1.176 285 L CB -0.915 41.135 42.059 -0.016 0.000 1.373 285 L HN 0.495 nan 8.230 nan 0.000 0.426 286 N N 0.573 119.258 118.700 -0.025 0.000 2.643 286 N HA 0.061 4.801 4.740 0.000 0.000 0.305 286 N C 0.555 176.047 175.510 -0.030 0.000 1.283 286 N CA -0.663 52.376 53.050 -0.018 0.000 0.946 286 N CB 0.287 38.766 38.487 -0.013 0.000 1.149 286 N HN 0.276 nan 8.380 nan 0.000 0.600 287 Q N -0.448 119.341 119.800 -0.018 0.000 2.061 287 Q HA -0.100 4.241 4.340 0.000 0.000 0.204 287 Q C 1.694 177.667 176.000 -0.045 0.000 0.984 287 Q CA 1.541 57.331 55.803 -0.022 0.000 0.846 287 Q CB 0.009 28.744 28.738 -0.005 0.000 0.902 287 Q HN 0.514 nan 8.270 nan 0.000 0.421 288 R N 0.133 120.608 120.500 -0.043 0.000 2.081 288 R HA -0.138 4.202 4.340 0.000 0.000 0.235 288 R C 2.406 178.659 176.300 -0.077 0.000 1.131 288 R CA 1.584 57.651 56.100 -0.055 0.000 0.960 288 R CB -0.202 30.073 30.300 -0.043 0.000 0.856 288 R HN 0.164 nan 8.270 nan 0.000 0.436 289 K N 1.037 121.391 120.400 -0.077 0.000 2.097 289 K HA -0.090 4.230 4.320 0.000 0.000 0.205 289 K C 2.098 178.609 176.600 -0.149 0.000 1.050 289 K CA 0.817 57.045 56.287 -0.099 0.000 0.938 289 K CB -0.037 32.416 32.500 -0.078 0.000 0.718 289 K HN 0.145 nan 8.250 nan 0.000 0.442 290 L N 0.894 122.020 121.223 -0.162 0.000 1.989 290 L HA -0.196 4.144 4.340 0.000 0.000 0.211 290 L C 2.130 178.847 176.870 -0.255 0.000 1.071 290 L CA 1.503 56.191 54.840 -0.254 0.000 0.749 290 L CB -0.308 41.613 42.059 -0.231 0.000 0.890 290 L HN 0.078 nan 8.230 nan 0.000 0.431 291 V N 0.281 120.096 119.914 -0.166 0.000 2.343 291 V HA -0.281 3.839 4.120 0.000 0.000 0.247 291 V C 2.847 178.842 176.094 -0.166 0.000 1.051 291 V CA 1.672 63.893 62.300 -0.133 0.000 1.036 291 V CB -1.106 30.679 31.823 -0.063 0.000 0.654 291 V HN 0.591 nan 8.190 nan 0.000 0.451 292 A N -0.180 122.540 122.820 -0.167 0.000 1.908 292 A HA -0.255 4.065 4.320 0.000 0.000 0.218 292 A C 2.389 179.827 177.584 -0.242 0.000 1.181 292 A CA 2.003 53.922 52.037 -0.198 0.000 0.627 292 A CB -0.532 18.373 19.000 -0.159 0.000 0.818 292 A HN 0.495 nan 8.150 nan 0.000 0.445 293 R N -1.318 119.025 120.500 -0.261 0.000 2.083 293 R HA -0.160 4.180 4.340 0.000 0.000 0.237 293 R C 2.480 178.462 176.300 -0.530 0.000 1.137 293 R CA 1.745 57.645 56.100 -0.333 0.000 0.951 293 R CB -0.246 29.850 30.300 -0.339 0.000 0.851 293 R HN 0.420 nan 8.270 nan 0.000 0.434 294 R N 0.809 120.968 120.500 -0.568 0.000 2.115 294 R HA -0.008 4.332 4.340 0.000 0.000 0.230 294 R C 1.851 177.940 176.300 -0.352 0.000 1.111 294 R CA 1.704 57.393 56.100 -0.686 0.000 0.976 294 R CB -0.610 29.417 30.300 -0.455 0.000 0.870 294 R HN 0.250 nan 8.270 nan 0.000 0.445 295 A N 0.401 123.093 122.820 -0.214 0.000 1.933 295 A HA -0.104 4.217 4.320 0.000 0.000 0.218 295 A C 2.002 179.551 177.584 -0.058 0.000 1.175 295 A CA 1.354 53.353 52.037 -0.062 0.000 0.628 295 A CB -0.641 18.261 19.000 -0.164 0.000 0.814 295 A HN 0.349 nan 8.150 nan 0.000 0.444 296 L N -1.353 119.756 121.223 -0.190 0.000 2.131 296 L HA -0.077 4.263 4.340 0.000 0.000 0.210 296 L C 1.905 178.774 176.870 -0.001 0.000 1.092 296 L CA 1.587 56.346 54.840 -0.136 0.000 0.759 296 L CB -0.808 41.148 42.059 -0.171 0.000 0.903 296 L HN 0.352 nan 8.230 nan 0.000 0.435 297 F N -0.044 119.679 119.950 -0.378 0.000 2.307 297 F HA -0.129 4.398 4.527 0.000 0.000 0.301 297 F C 1.749 177.576 175.800 0.045 0.000 1.076 297 F CA 0.304 58.171 58.000 -0.222 0.000 1.383 297 F CB -0.766 38.126 39.000 -0.181 0.000 1.055 297 F HN 0.176 nan 8.300 nan 0.000 0.526 301 K N 0.691 121.132 120.400 0.069 0.000 2.472 301 K HA 0.145 4.465 4.320 0.000 0.000 0.280 301 K C 0.817 177.468 176.600 0.086 0.000 1.028 301 K CA 1.920 58.259 56.287 0.086 0.000 1.045 301 K CB 0.085 32.606 32.500 0.036 0.000 0.902 301 K HN 0.774 nan 8.250 nan 0.000 0.478 302 G N 2.042 110.913 108.800 0.118 0.000 2.179 302 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 302 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 302 G C 0.128 175.098 174.900 0.117 0.000 0.977 302 G CA 0.156 45.316 45.100 0.099 0.000 0.641 302 G HN 0.910 nan 8.290 nan 0.000 0.533 303 A N -0.226 122.679 122.820 0.142 0.000 2.462 303 A HA 0.626 4.946 4.320 0.000 0.000 0.243 303 A C 0.546 178.224 177.584 0.157 0.000 1.076 303 A CA 0.477 52.580 52.037 0.110 0.000 0.773 303 A CB 0.875 19.907 19.000 0.055 0.000 1.010 303 A HN 1.166 nan 8.150 nan 0.000 0.493 304 V N 2.481 122.469 119.914 0.124 0.000 2.370 304 V HA 0.638 4.758 4.120 0.000 0.000 0.279 304 V C 0.863 177.013 176.094 0.093 0.000 1.029 304 V CA 0.388 62.782 62.300 0.156 0.000 0.870 304 V CB 0.934 32.895 31.823 0.229 0.000 0.984 304 V HN 1.188 nan 8.190 nan 0.000 0.451 305 G N 3.314 112.182 108.800 0.114 0.000 2.658 305 G HA2 0.549 4.509 3.960 0.000 0.000 0.292 305 G HA3 0.549 4.509 3.960 0.000 0.000 0.292 305 G C -1.405 173.528 174.900 0.055 0.000 1.320 305 G CA -0.636 44.490 45.100 0.044 0.000 0.933 305 G HN 0.563 nan 8.290 nan 0.000 0.476 306 N N -0.483 118.216 118.700 -0.002 0.000 2.260 306 N HA 0.482 5.223 4.740 0.000 0.000 0.293 306 N C -1.719 173.850 175.510 0.099 0.000 1.058 306 N CA -0.315 52.748 53.050 0.022 0.000 0.824 306 N CB 2.572 40.984 38.487 -0.126 0.000 1.551 306 N HN 0.214 nan 8.380 nan 0.000 0.475 307 V N 1.865 121.852 119.914 0.121 0.000 2.407 307 V HA 0.550 4.670 4.120 0.000 0.000 0.291 307 V C 1.020 177.168 176.094 0.089 0.000 1.018 307 V CA -0.765 61.612 62.300 0.128 0.000 0.842 307 V CB 1.125 32.989 31.823 0.070 0.000 0.996 307 V HN 0.736 nan 8.190 nan 0.000 0.426 308 G N 3.197 112.053 108.800 0.093 0.000 2.537 308 G HA2 0.467 4.427 3.960 0.000 0.000 0.273 308 G HA3 0.467 4.427 3.960 0.000 0.000 0.273 308 G C -0.184 174.762 174.900 0.076 0.000 1.189 308 G CA -0.488 44.669 45.100 0.095 0.000 0.881 308 G HN 0.547 nan 8.290 nan 0.000 0.535 309 V N 0.999 120.957 119.914 0.074 0.000 2.673 309 V HA 0.523 4.643 4.120 0.000 0.000 0.303 309 V C 1.184 177.306 176.094 0.047 0.000 1.046 309 V CA 1.657 63.991 62.300 0.057 0.000 1.126 309 V CB 0.096 31.958 31.823 0.065 0.000 0.934 309 V HN 1.569 nan 8.190 nan 0.000 0.487 310 G N 3.359 112.172 108.800 0.022 0.000 2.302 310 G HA2 -0.027 3.933 3.960 0.000 0.000 0.264 310 G HA3 -0.027 3.933 3.960 0.000 0.000 0.264 310 G C 0.298 175.184 174.900 -0.023 0.000 1.335 310 G CA -0.209 44.888 45.100 -0.004 0.000 0.982 310 G HN 0.666 nan 8.290 nan 0.000 0.473 311 I N 0.867 121.408 120.570 -0.049 0.000 2.335 311 I HA 0.034 4.204 4.170 0.000 0.000 0.251 311 I C 2.361 178.445 176.117 -0.054 0.000 1.129 311 I CA 2.639 63.905 61.300 -0.056 0.000 1.402 311 I CB -0.042 37.910 38.000 -0.081 0.000 1.069 311 I HN 0.731 nan 8.210 nan 0.000 0.424 312 A N -0.006 122.784 122.820 -0.050 0.000 2.387 312 A HA 0.035 4.356 4.320 0.000 0.000 0.234 312 A C 1.255 178.784 177.584 -0.092 0.000 1.253 312 A CA 0.417 52.404 52.037 -0.083 0.000 0.894 312 A CB -0.478 18.468 19.000 -0.090 0.000 0.963 312 A HN 0.603 nan 8.150 nan 0.000 0.508 313 D N -0.747 119.624 120.400 -0.049 0.000 2.392 313 D HA 0.014 4.654 4.640 0.000 0.000 0.228 313 D C 1.188 177.464 176.300 -0.040 0.000 1.003 313 D CA 0.959 54.938 54.000 -0.034 0.000 0.917 313 D CB -0.525 40.274 40.800 -0.001 0.000 0.890 313 D HN 0.214 nan 8.370 nan 0.000 0.532 314 G N 0.207 108.974 108.800 -0.056 0.000 3.233 314 G HA2 0.036 3.996 3.960 0.000 0.000 0.227 314 G HA3 0.036 3.996 3.960 0.000 0.000 0.227 314 G C 1.225 176.086 174.900 -0.064 0.000 1.175 314 G CA -0.238 44.833 45.100 -0.049 0.000 0.781 314 G HN 0.371 nan 8.290 nan 0.000 0.542 315 I N 0.725 121.233 120.570 -0.104 0.000 2.361 315 I HA -0.051 4.119 4.170 0.000 0.000 0.251 315 I C 2.603 178.703 176.117 -0.028 0.000 1.133 315 I CA 1.368 62.583 61.300 -0.142 0.000 1.413 315 I CB 0.045 37.844 38.000 -0.334 0.000 1.073 315 I HN 0.176 nan 8.210 nan 0.000 0.424 316 G N 0.865 109.675 108.800 0.017 0.000 2.418 316 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 316 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 316 G C 1.608 176.538 174.900 0.051 0.000 1.158 316 G CA 0.812 45.961 45.100 0.081 0.000 0.771 316 G HN 0.418 nan 8.290 nan 0.000 0.545 317 L N 0.141 121.373 121.223 0.015 0.000 2.109 317 L HA -0.021 4.319 4.340 0.000 0.000 0.207 317 L C 2.957 179.834 176.870 0.011 0.000 1.086 317 L CA 0.176 55.019 54.840 0.005 0.000 0.760 317 L CB -0.322 41.732 42.059 -0.009 0.000 0.910 317 L HN 0.081 nan 8.230 nan 0.000 0.437 318 V N 0.195 120.112 119.914 0.005 0.000 2.343 318 V HA -0.277 3.843 4.120 0.000 0.000 0.247 318 V C 2.762 178.892 176.094 0.060 0.000 1.051 318 V CA 1.813 64.118 62.300 0.007 0.000 1.036 318 V CB -0.833 30.967 31.823 -0.038 0.000 0.654 318 V HN 0.474 nan 8.190 nan 0.000 0.451 319 A N 0.262 123.147 122.820 0.108 0.000 1.933 319 A HA -0.237 4.083 4.320 0.000 0.000 0.218 319 A C 2.427 180.083 177.584 0.120 0.000 1.175 319 A CA 1.852 54.008 52.037 0.198 0.000 0.628 319 A CB -0.561 18.674 19.000 0.392 0.000 0.814 319 A HN 0.423 nan 8.150 nan 0.000 0.444 320 R N 0.338 120.876 120.500 0.063 0.000 2.081 320 R HA -0.158 4.183 4.340 0.000 0.000 0.235 320 R C 1.974 178.291 176.300 0.028 0.000 1.131 320 R CA 2.016 58.129 56.100 0.022 0.000 0.960 320 R CB -0.591 29.710 30.300 0.001 0.000 0.856 320 R HN 0.715 nan 8.270 nan 0.000 0.436 321 E N 0.141 120.361 120.200 0.034 0.000 2.118 321 E HA -0.170 4.180 4.350 0.000 0.000 0.195 321 E C 1.119 177.751 176.600 0.053 0.000 0.992 321 E CA 1.180 57.600 56.400 0.033 0.000 0.804 321 E CB 0.148 29.863 29.700 0.025 0.000 0.741 321 E HN 0.315 nan 8.360 nan 0.000 0.458 322 E N -0.761 119.490 120.200 0.086 0.000 2.481 322 E HA 0.017 4.368 4.350 0.000 0.000 0.195 322 E C 0.985 177.642 176.600 0.095 0.000 1.047 322 E CA 0.722 57.194 56.400 0.121 0.000 0.867 322 E CB 0.615 30.445 29.700 0.217 0.000 0.858 322 E HN 0.447 nan 8.360 nan 0.000 0.513 323 G N 1.856 110.695 108.800 0.065 0.000 2.198 323 G HA2 -0.318 3.643 3.960 0.000 0.000 0.257 323 G HA3 -0.318 3.643 3.960 0.000 0.000 0.257 323 G C 0.819 175.738 174.900 0.032 0.000 1.042 323 G CA 0.461 45.581 45.100 0.034 0.000 0.791 323 G HN 0.426 nan 8.290 nan 0.000 0.502 324 C N -2.495 116.847 119.300 0.070 0.000 3.386 324 C HA 0.809 5.269 4.460 0.000 0.000 0.279 324 C C 2.439 177.434 174.990 0.007 0.000 1.508 324 C CA 0.374 59.440 59.018 0.081 0.000 1.801 324 C CB -0.085 27.757 27.740 0.170 0.000 2.798 324 C HN 1.347 nan 8.230 nan 0.000 0.605 325 A N 1.612 124.374 122.820 -0.095 0.000 1.972 325 A HA -0.115 4.205 4.320 0.000 0.000 0.219 325 A C 1.657 178.909 177.584 -0.554 0.000 1.169 325 A CA 2.199 54.025 52.037 -0.352 0.000 0.635 325 A CB -0.445 18.445 19.000 -0.183 0.000 0.810 325 A HN 0.609 nan 8.150 nan 0.000 0.446 326 D N -0.065 120.159 120.400 -0.294 0.000 2.340 326 D HA 0.015 4.655 4.640 0.000 0.000 0.220 326 D C 0.218 176.401 176.300 -0.194 0.000 1.039 326 D CA 0.368 54.226 54.000 -0.236 0.000 0.866 326 D CB -0.037 40.686 40.800 -0.128 0.000 0.913 326 D HN 0.350 nan 8.370 nan 0.000 0.523 327 D N -0.292 119.996 120.400 -0.186 0.000 2.349 327 D HA 0.069 4.709 4.640 0.000 0.000 0.215 327 D C 0.488 176.854 176.300 0.111 0.000 1.016 327 D CA 0.168 54.162 54.000 -0.009 0.000 0.870 327 D CB 0.311 41.159 40.800 0.080 0.000 0.917 327 D HN 0.294 nan 8.370 nan 0.000 0.524 328 F N -1.050 118.917 119.950 0.028 0.000 2.715 328 F HA 0.616 5.144 4.527 0.000 0.000 0.318 328 F C -1.426 174.395 175.800 0.034 0.000 1.141 328 F CA -1.779 56.244 58.000 0.038 0.000 0.950 328 F CB 1.094 40.130 39.000 0.060 0.000 1.374 328 F HN -0.310 nan 8.300 nan 0.000 0.477 329 I N 2.157 122.904 120.570 0.295 0.000 2.499 329 I HA 0.557 4.727 4.170 0.000 0.000 0.288 329 I C -1.697 174.578 176.117 0.264 0.000 1.048 329 I CA -1.025 60.372 61.300 0.161 0.000 1.062 329 I CB 1.786 39.832 38.000 0.078 0.000 1.238 329 I HN 0.653 nan 8.210 nan 0.000 0.426 330 L N 6.937 128.294 121.223 0.222 0.000 2.295 330 L HA 0.613 4.953 4.340 0.000 0.000 0.285 330 L C 0.107 177.055 176.870 0.130 0.000 1.035 330 L CA -0.567 54.396 54.840 0.205 0.000 0.806 330 L CB 1.580 43.771 42.059 0.220 0.000 1.214 330 L HN 0.678 nan 8.230 nan 0.000 0.426 331 T N 0.018 114.659 114.554 0.145 0.000 2.940 331 T HA 0.740 5.091 4.350 0.000 0.000 0.288 331 T C -0.415 174.378 174.700 0.156 0.000 1.033 331 T CA -0.760 61.426 62.100 0.142 0.000 1.033 331 T CB 2.221 71.222 68.868 0.223 0.000 1.079 331 T HN 0.188 nan 8.240 nan 0.000 0.496 332 V N 3.031 123.000 119.914 0.092 0.000 2.604 332 V HA 0.329 4.449 4.120 0.000 0.000 0.305 332 V C 1.556 177.625 176.094 -0.042 0.000 1.043 332 V CA -0.815 61.521 62.300 0.060 0.000 0.888 332 V CB 1.760 33.593 31.823 0.017 0.000 0.995 332 V HN 1.102 nan 8.190 nan 0.000 0.429 333 E N 2.478 122.641 120.200 -0.061 0.000 2.204 333 E HA -0.210 4.140 4.350 0.000 0.000 0.195 333 E C 1.457 177.747 176.600 -0.518 0.000 0.990 333 E CA 1.832 57.948 56.400 -0.473 0.000 0.821 333 E CB -0.391 29.112 29.700 -0.328 0.000 0.750 333 E HN 0.840 nan 8.360 nan 0.000 0.477 334 T N -3.410 111.030 114.554 -0.189 0.000 3.118 334 T HA 0.374 4.724 4.350 0.000 0.000 0.260 334 T C 1.436 176.064 174.700 -0.120 0.000 1.139 334 T CA 0.716 62.760 62.100 -0.095 0.000 1.085 334 T CB 0.390 69.250 68.868 -0.013 0.000 0.934 334 T HN 0.415 nan 8.240 nan 0.000 0.518 335 G N 1.045 109.743 108.800 -0.169 0.000 3.033 335 G HA2 -0.045 3.916 3.960 0.000 0.000 0.196 335 G HA3 -0.045 3.916 3.960 0.000 0.000 0.196 335 G C -2.664 172.157 174.900 -0.132 0.000 1.078 335 G CA -0.643 44.366 45.100 -0.151 0.000 0.805 335 G HN 0.503 nan 8.290 nan 0.000 0.472 336 P HA 0.491 nan 4.420 nan 0.000 0.268 336 P C -0.258 177.006 177.300 -0.059 0.000 1.204 336 P CA 0.445 63.490 63.100 -0.091 0.000 0.768 336 P CB 0.787 32.444 31.700 -0.072 0.000 0.842 337 I N 2.522 123.058 120.570 -0.056 0.000 2.382 337 I HA 0.523 4.693 4.170 0.000 0.000 0.286 337 I C 0.923 177.026 176.117 -0.025 0.000 1.002 337 I CA -0.106 61.173 61.300 -0.035 0.000 1.135 337 I CB 1.107 39.071 38.000 -0.060 0.000 1.288 337 I HN 0.595 nan 8.210 nan 0.000 0.448 338 G N 4.191 112.990 108.800 -0.003 0.000 2.698 338 G HA2 0.284 4.244 3.960 0.000 0.000 0.233 338 G HA3 0.284 4.244 3.960 0.000 0.000 0.233 338 G C -0.001 174.891 174.900 -0.015 0.000 1.352 338 G CA -0.251 44.843 45.100 -0.010 0.000 0.879 338 G HN 1.634 nan 8.290 nan 0.000 0.567 339 G N -2.093 106.692 108.800 -0.025 0.000 2.541 339 G HA2 0.551 4.511 3.960 0.000 0.000 0.686 339 G HA3 0.551 4.511 3.960 0.000 0.000 0.686 339 G C -0.354 174.532 174.900 -0.023 0.000 1.286 339 G CA 0.161 45.249 45.100 -0.020 0.000 0.894 339 G HN 2.478 nan 8.290 nan 0.000 0.575 340 I N -2.946 117.610 120.570 -0.023 0.000 2.892 340 I HA 0.844 5.014 4.170 0.000 0.000 0.306 340 I C 0.048 176.150 176.117 -0.025 0.000 1.078 340 I CA -1.134 60.149 61.300 -0.028 0.000 1.032 340 I CB 2.418 40.393 38.000 -0.042 0.000 1.229 340 I HN 0.515 nan 8.210 nan 0.000 0.435 341 T N 3.064 117.604 114.554 -0.022 0.000 2.728 341 T HA 0.221 4.571 4.350 0.000 0.000 0.296 341 T C 0.250 174.927 174.700 -0.038 0.000 0.940 341 T CA -0.136 61.950 62.100 -0.023 0.000 1.013 341 T CB 0.905 69.765 68.868 -0.013 0.000 0.912 341 T HN 0.716 nan 8.240 nan 0.000 0.484 349 A N -0.106 122.723 122.820 0.016 0.000 2.609 349 A HA 0.749 5.069 4.320 0.000 0.000 0.291 349 A C -0.859 176.732 177.584 0.012 0.000 1.096 349 A CA -0.740 51.304 52.037 0.011 0.000 0.684 349 A CB 0.680 19.685 19.000 0.009 0.000 1.282 349 A HN 0.153 nan 8.150 nan 0.000 0.412 350 N N -0.861 117.843 118.700 0.006 0.000 2.467 350 N HA 0.503 5.243 4.740 0.000 0.000 0.262 350 N C -0.127 175.391 175.510 0.014 0.000 1.234 350 N CA -0.081 52.971 53.050 0.004 0.000 0.952 350 N CB 1.338 39.825 38.487 -0.001 0.000 1.158 350 N HN 0.718 nan 8.380 nan 0.000 0.463 351 V N -1.159 118.762 119.914 0.012 0.000 3.155 351 V HA 0.507 4.627 4.120 0.000 0.000 0.313 351 V C -0.082 176.027 176.094 0.025 0.000 1.162 351 V CA -1.017 61.307 62.300 0.041 0.000 1.048 351 V CB 1.715 33.566 31.823 0.046 0.000 1.092 351 V HN 0.770 nan 8.190 nan 0.000 0.447 352 N N 0.348 119.082 118.700 0.056 0.000 2.727 352 N HA -0.157 4.583 4.740 0.000 0.000 0.249 352 N C 0.358 175.870 175.510 0.004 0.000 1.048 352 N CA 1.361 54.431 53.050 0.034 0.000 0.714 352 N CB -1.990 36.505 38.487 0.013 0.000 0.959 352 N HN 1.397 nan 8.380 nan 0.000 0.544 353 T N -3.007 111.547 114.554 -0.001 0.000 2.802 353 T HA 0.294 4.644 4.350 0.000 0.000 0.305 353 T C 1.443 176.127 174.700 -0.026 0.000 1.053 353 T CA -0.269 61.819 62.100 -0.021 0.000 1.058 353 T CB 1.519 70.367 68.868 -0.034 0.000 0.988 353 T HN 0.055 nan 8.240 nan 0.000 0.539 354 R N 0.695 121.174 120.500 -0.034 0.000 2.206 354 R HA 0.521 4.861 4.340 0.000 0.000 0.198 354 R C 0.697 176.971 176.300 -0.043 0.000 0.986 354 R CA 0.631 56.709 56.100 -0.037 0.000 1.029 354 R CB -0.467 29.810 30.300 -0.039 0.000 0.966 354 R HN 0.892 nan 8.270 nan 0.000 0.487 355 A N 0.459 123.249 122.820 -0.050 0.000 2.597 355 A HA 0.642 4.962 4.320 0.000 0.000 0.292 355 A C -1.511 176.030 177.584 -0.072 0.000 1.057 355 A CA -0.653 51.352 52.037 -0.054 0.000 0.674 355 A CB 1.111 20.076 19.000 -0.058 0.000 1.278 355 A HN 0.066 nan 8.150 nan 0.000 0.416 356 I N 1.857 122.386 120.570 -0.069 0.000 2.468 356 I HA 0.342 4.512 4.170 0.000 0.000 0.284 356 I C -0.656 175.458 176.117 -0.005 0.000 1.038 356 I CA -0.215 61.013 61.300 -0.121 0.000 1.083 356 I CB 1.432 39.243 38.000 -0.316 0.000 1.223 356 I HN 0.522 nan 8.210 nan 0.000 0.443 357 L N 4.841 126.045 121.223 -0.033 0.000 2.416 357 L HA 0.403 4.743 4.340 0.000 0.000 0.262 357 L C 0.495 177.404 176.870 0.064 0.000 1.093 357 L CA -0.807 54.038 54.840 0.008 0.000 0.801 357 L CB 0.870 42.879 42.059 -0.085 0.000 1.191 357 L HN 0.623 nan 8.230 nan 0.000 0.459 361 S N 1.842 117.526 115.700 -0.027 0.000 2.382 361 S HA -0.160 4.310 4.470 0.000 0.000 0.228 361 S C 1.979 176.525 174.600 -0.090 0.000 1.027 361 S CA 1.764 59.937 58.200 -0.046 0.000 0.991 361 S CB -0.286 62.882 63.200 -0.053 0.000 0.823 361 S HN 0.392 nan 8.310 nan 0.000 0.469 362 Q N 0.778 120.460 119.800 -0.197 0.000 2.084 362 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 362 Q C 1.632 177.290 176.000 -0.569 0.000 0.978 362 Q CA 1.686 57.242 55.803 -0.411 0.000 0.844 362 Q CB -0.488 27.897 28.738 -0.588 0.000 0.898 362 Q HN 0.605 nan 8.270 nan 0.000 0.426 363 F N 0.349 120.056 119.950 -0.406 0.000 2.234 363 F HA -0.158 4.369 4.527 0.000 0.000 0.299 363 F C 1.841 177.348 175.800 -0.488 0.000 1.087 363 F CA 0.922 58.626 58.000 -0.494 0.000 1.340 363 F CB -0.045 38.684 39.000 -0.451 0.000 1.031 363 F HN 0.147 nan 8.300 nan 0.000 0.500 364 D N 0.162 120.506 120.400 -0.093 0.000 2.116 364 D HA -0.251 4.389 4.640 0.000 0.000 0.193 364 D C 2.003 178.365 176.300 0.105 0.000 0.998 364 D CA 1.369 55.364 54.000 -0.008 0.000 0.836 364 D CB -0.806 40.016 40.800 0.036 0.000 0.951 364 D HN 0.224 nan 8.370 nan 0.000 0.449 365 F N 0.826 120.763 119.950 -0.022 0.000 2.095 365 F HA -0.244 4.283 4.527 0.000 0.000 0.298 365 F C 2.319 178.254 175.800 0.224 0.000 1.104 365 F CA 1.460 59.505 58.000 0.075 0.000 1.232 365 F CB -0.779 38.248 39.000 0.046 0.000 0.987 365 F HN 0.047 nan 8.300 nan 0.000 0.475 366 Y N -0.684 119.570 120.300 -0.077 0.000 2.181 366 Y HA -0.305 4.246 4.550 0.000 0.000 0.288 366 Y C 2.765 178.687 175.900 0.038 0.000 1.146 366 Y CA 1.375 59.416 58.100 -0.098 0.000 1.164 366 Y CB -0.780 37.711 38.460 0.052 0.000 0.982 366 Y HN 0.198 nan 8.280 nan 0.000 0.515 367 H N -1.471 117.711 119.070 0.186 0.000 2.387 367 H HA -0.112 4.444 4.556 0.000 0.000 0.299 367 H C 2.168 177.516 175.328 0.033 0.000 1.090 367 H CA 0.354 56.465 56.048 0.105 0.000 1.332 367 H CB -0.205 29.622 29.762 0.107 0.000 1.386 367 H HN 0.336 nan 8.280 nan 0.000 0.516 368 G N -0.594 108.282 108.800 0.125 0.000 3.181 368 G HA2 0.235 4.195 3.960 0.000 0.000 0.219 368 G HA3 0.235 4.195 3.960 0.000 0.000 0.219 368 G C 0.981 175.848 174.900 -0.054 0.000 1.182 368 G CA 0.335 45.458 45.100 0.037 0.000 0.791 368 G HN 0.566 nan 8.290 nan 0.000 0.537 369 G N -0.949 107.791 108.800 -0.100 0.000 2.149 369 G HA2 -0.124 3.837 3.960 0.000 0.000 0.235 369 G HA3 -0.124 3.837 3.960 0.000 0.000 0.235 369 G C 1.229 175.951 174.900 -0.296 0.000 1.018 369 G CA 0.349 45.353 45.100 -0.160 0.000 0.728 369 G HN 0.951 nan 8.290 nan 0.000 0.508 370 G N -0.390 108.054 108.800 -0.594 0.000 2.448 370 G HA2 0.175 4.135 3.960 0.000 0.000 0.219 370 G HA3 0.175 4.135 3.960 0.000 0.000 0.219 370 G C 0.946 175.480 174.900 -0.610 0.000 1.127 370 G CA 0.629 45.076 45.100 -1.088 0.000 0.766 370 G HN 0.661 nan 8.290 nan 0.000 0.552 371 L N 1.398 122.337 121.223 -0.473 0.000 2.360 371 L HA 0.190 4.530 4.340 0.000 0.000 0.276 371 L C 0.661 177.411 176.870 -0.200 0.000 1.121 371 L CA -0.655 54.017 54.840 -0.281 0.000 0.845 371 L CB 1.197 43.007 42.059 -0.414 0.000 1.143 371 L HN 0.055 nan 8.230 nan 0.000 0.452 372 D N 1.732 122.062 120.400 -0.118 0.000 2.224 372 D HA -0.007 4.633 4.640 0.000 0.000 0.205 372 D C 0.246 176.446 176.300 -0.167 0.000 0.965 372 D CA 1.111 55.047 54.000 -0.106 0.000 0.852 372 D CB 0.794 41.567 40.800 -0.045 0.000 0.947 372 D HN 0.223 nan 8.370 nan 0.000 0.494 373 V N 0.381 120.163 119.914 -0.221 0.000 3.000 373 V HA 0.378 4.498 4.120 0.000 0.000 0.300 373 V C -1.552 174.276 176.094 -0.443 0.000 1.251 373 V CA -0.837 61.249 62.300 -0.356 0.000 0.972 373 V CB 1.968 33.572 31.823 -0.364 0.000 1.065 373 V HN 0.363 nan 8.190 nan 0.000 0.431 374 C N 4.005 122.947 119.300 -0.597 0.000 2.802 374 C HA 0.877 5.338 4.460 0.000 0.000 0.307 374 C C -1.365 173.189 174.990 -0.727 0.000 1.222 374 C CA -0.938 57.754 59.018 -0.543 0.000 1.580 374 C CB 1.167 28.653 27.740 -0.423 0.000 2.119 374 C HN 0.845 nan 8.230 nan 0.000 0.479 375 Y N 1.762 121.931 120.300 -0.217 0.000 2.332 375 Y HA 0.740 5.290 4.550 0.000 0.000 0.326 375 Y C -0.050 175.777 175.900 -0.122 0.000 0.978 375 Y CA -0.650 57.343 58.100 -0.178 0.000 1.205 375 Y CB 1.163 39.552 38.460 -0.119 0.000 1.131 375 Y HN 0.599 nan 8.280 nan 0.000 0.462 376 L N 2.252 123.472 121.223 -0.005 0.000 2.381 376 L HA 0.598 4.939 4.340 0.000 0.000 0.268 376 L C -0.195 176.849 176.870 0.290 0.000 0.997 376 L CA -0.909 54.009 54.840 0.131 0.000 0.818 376 L CB 2.336 44.436 42.059 0.068 0.000 1.310 376 L HN 0.492 nan 8.230 nan 0.000 0.416 377 S N 1.444 117.299 115.700 0.259 0.000 2.603 377 S HA 0.606 5.076 4.470 0.000 0.000 0.268 377 S C -0.597 174.168 174.600 0.276 0.000 1.317 377 S CA -0.436 57.844 58.200 0.133 0.000 1.012 377 S CB 0.715 63.914 63.200 -0.001 0.000 0.926 377 S HN 0.395 nan 8.310 nan 0.000 0.539 378 F N -1.442 118.590 119.950 0.135 0.000 2.577 378 F HA 0.854 5.382 4.527 0.000 0.000 0.318 378 F C 0.459 176.171 175.800 -0.146 0.000 1.065 378 F CA -1.346 56.650 58.000 -0.007 0.000 0.929 378 F CB 1.132 40.090 39.000 -0.071 0.000 1.237 378 F HN 0.542 nan 8.300 nan 0.000 0.468 379 A N 0.878 123.680 122.820 -0.030 0.000 1.942 379 A HA 0.360 4.680 4.320 0.000 0.000 0.209 379 A C 0.174 177.682 177.584 -0.128 0.000 1.214 379 A CA 0.504 52.333 52.037 -0.346 0.000 0.686 379 A CB -0.203 18.444 19.000 -0.588 0.000 0.871 379 A HN 0.835 nan 8.150 nan 0.000 0.460 380 E N -1.334 118.873 120.200 0.011 0.000 2.383 380 E HA 0.581 4.931 4.350 0.000 0.000 0.275 380 E C -1.896 174.558 176.600 -0.244 0.000 0.918 380 E CA -0.727 55.660 56.400 -0.021 0.000 0.764 380 E CB 2.700 32.430 29.700 0.050 0.000 1.252 380 E HN 0.016 nan 8.360 nan 0.000 0.449 381 V N 1.874 121.484 119.914 -0.506 0.000 2.709 381 V HA 0.291 4.412 4.120 0.000 0.000 0.308 381 V C -0.643 175.186 176.094 -0.442 0.000 1.062 381 V CA -0.810 61.069 62.300 -0.702 0.000 0.901 381 V CB 1.872 32.815 31.823 -1.466 0.000 1.003 381 V HN 0.801 nan 8.190 nan 0.000 0.425 382 D N 2.252 122.442 120.400 -0.350 0.000 2.569 382 D HA 0.222 4.863 4.640 0.000 0.000 0.266 382 D C 0.998 176.799 176.300 -0.831 0.000 1.164 382 D CA -0.538 53.241 54.000 -0.368 0.000 1.071 382 D CB 0.885 41.568 40.800 -0.196 0.000 1.183 382 D HN 0.553 nan 8.370 nan 0.000 0.613 383 Q N -0.976 118.086 119.800 -1.231 0.000 2.291 383 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 383 Q C 0.690 176.089 176.000 -1.003 0.000 0.970 383 Q CA 1.183 55.924 55.803 -1.770 0.000 0.876 383 Q CB -0.407 27.543 28.738 -1.314 0.000 0.935 383 Q HN 0.516 nan 8.270 nan 0.000 0.455 384 H N -0.375 118.441 119.070 -0.423 0.000 2.539 384 H HA 0.213 4.769 4.556 0.000 0.000 0.267 384 H C 1.211 176.455 175.328 -0.140 0.000 0.982 384 H CA 0.771 56.688 56.048 -0.218 0.000 1.146 384 H CB 0.949 30.621 29.762 -0.150 0.000 1.382 384 H HN 0.580 nan 8.280 nan 0.000 0.577 385 G N 1.282 109.993 108.800 -0.149 0.000 2.176 385 G HA2 -0.274 3.687 3.960 0.000 0.000 0.253 385 G HA3 -0.274 3.687 3.960 0.000 0.000 0.253 385 G C 0.090 175.095 174.900 0.175 0.000 0.979 385 G CA -0.144 44.954 45.100 -0.003 0.000 0.641 385 G HN 0.298 nan 8.290 nan 0.000 0.530 386 N N 0.061 118.808 118.700 0.077 0.000 2.454 386 N HA 0.381 5.122 4.740 0.000 0.000 0.254 386 N C 0.165 175.714 175.510 0.064 0.000 1.228 386 N CA 0.356 53.486 53.050 0.134 0.000 0.900 386 N CB 1.613 40.139 38.487 0.066 0.000 1.089 386 N HN 0.198 nan 8.380 nan 0.000 0.449 387 V N 0.184 120.205 119.914 0.180 0.000 2.555 387 V HA 0.669 4.789 4.120 0.000 0.000 0.302 387 V C 0.657 176.784 176.094 0.056 0.000 1.038 387 V CA -0.902 61.378 62.300 -0.034 0.000 0.887 387 V CB 1.863 33.489 31.823 -0.329 0.000 0.991 387 V HN 0.740 nan 8.190 nan 0.000 0.434 388 G N 2.024 110.800 108.800 -0.040 0.000 2.416 388 G HA2 0.559 4.519 3.960 0.000 0.000 0.324 388 G HA3 0.559 4.519 3.960 0.000 0.000 0.324 388 G C -0.214 174.604 174.900 -0.137 0.000 1.194 388 G CA -0.232 44.841 45.100 -0.046 0.000 0.922 388 G HN 0.525 nan 8.290 nan 0.000 0.467 389 V N 1.750 121.538 119.914 -0.209 0.000 3.180 389 V HA 0.064 4.184 4.120 0.000 0.000 0.246 389 V C 1.822 177.817 176.094 -0.165 0.000 1.545 389 V CA 0.743 62.877 62.300 -0.278 0.000 1.138 389 V CB -0.115 31.310 31.823 -0.664 0.000 0.978 389 V HN 0.906 nan 8.190 nan 0.000 0.437 390 H N 0.546 119.484 119.070 -0.220 0.000 2.529 390 H HA 0.196 4.752 4.556 0.000 0.000 0.277 390 H C 0.368 175.583 175.328 -0.187 0.000 0.999 390 H CA 0.346 56.278 56.048 -0.193 0.000 1.256 390 H CB 0.405 29.961 29.762 -0.343 0.000 1.402 390 H HN 0.293 nan 8.280 nan 0.000 0.566 391 K N 0.055 120.075 120.400 -0.634 0.000 2.513 391 K HA 0.400 4.720 4.320 0.000 0.000 0.251 391 K C -2.103 174.422 176.600 -0.125 0.000 0.939 391 K CA -0.681 55.374 56.287 -0.386 0.000 0.793 391 K CB 2.678 34.864 32.500 -0.523 0.000 1.241 391 K HN 0.070 nan 8.250 nan 0.000 0.431 392 F N 2.864 122.695 119.950 -0.199 0.000 2.588 392 F HA 0.243 4.770 4.527 0.000 0.000 0.318 392 F C -0.511 175.231 175.800 -0.096 0.000 1.155 392 F CA -0.546 57.374 58.000 -0.132 0.000 0.967 392 F CB 1.356 40.301 39.000 -0.092 0.000 1.236 392 F HN 0.619 nan 8.300 nan 0.000 0.455 393 N N 3.878 122.126 118.700 -0.754 0.000 2.721 393 N HA -0.200 4.540 4.740 0.000 0.000 0.249 393 N C 0.836 176.185 175.510 -0.267 0.000 1.072 393 N CA 1.654 54.374 53.050 -0.550 0.000 0.710 393 N CB -1.268 36.873 38.487 -0.576 0.000 0.993 393 N HN 1.408 nan 8.380 nan 0.000 0.547 394 G N -2.218 106.451 108.800 -0.218 0.000 2.184 394 G HA2 -0.376 3.584 3.960 0.000 0.000 0.264 394 G HA3 -0.376 3.584 3.960 0.000 0.000 0.264 394 G C 0.080 174.905 174.900 -0.124 0.000 0.975 394 G CA 0.893 45.900 45.100 -0.154 0.000 0.642 394 G HN 0.370 nan 8.290 nan 0.000 0.536 395 K N 0.414 120.752 120.400 -0.104 0.000 2.143 395 K HA 0.685 5.005 4.320 0.000 0.000 0.272 395 K C 0.999 177.554 176.600 -0.074 0.000 1.001 395 K CA -0.638 55.612 56.287 -0.061 0.000 0.915 395 K CB 1.300 33.794 32.500 -0.010 0.000 1.047 395 K HN 0.343 nan 8.250 nan 0.000 0.458 399 T N -2.608 112.230 114.554 0.474 0.000 3.033 399 T HA 0.451 4.801 4.350 0.000 0.000 0.248 399 T C 1.980 176.874 174.700 0.324 0.000 1.040 399 T CA 1.559 63.895 62.100 0.394 0.000 1.133 399 T CB -0.382 68.749 68.868 0.439 0.000 0.895 399 T HN 2.593 nan 8.240 nan 0.000 0.465 400 G N 1.162 110.135 108.800 0.289 0.000 2.596 400 G HA2 -0.154 3.806 3.960 0.000 0.000 0.295 400 G HA3 -0.154 3.806 3.960 0.000 0.000 0.295 400 G C 0.959 176.006 174.900 0.246 0.000 1.240 400 G CA 0.136 45.308 45.100 0.119 0.000 0.985 400 G HN 1.133 nan 8.290 nan 0.000 0.555 401 G N -0.571 108.408 108.800 0.298 0.000 2.920 401 G HA2 0.336 4.296 3.960 0.000 0.000 0.208 401 G HA3 0.336 4.296 3.960 0.000 0.000 0.208 401 G C 1.354 176.501 174.900 0.412 0.000 1.159 401 G CA 1.091 46.459 45.100 0.447 0.000 0.784 401 G HN 0.729 nan 8.290 nan 0.000 0.535 402 F N 1.347 121.435 119.950 0.229 0.000 2.087 402 F HA -0.203 4.324 4.527 0.000 0.000 0.299 402 F C 2.335 178.285 175.800 0.251 0.000 1.100 402 F CA 1.675 59.811 58.000 0.227 0.000 1.226 402 F CB 0.058 39.198 39.000 0.233 0.000 0.983 402 F HN 0.141 nan 8.300 nan 0.000 0.479 403 I N 0.099 120.954 120.570 0.474 0.000 2.286 403 I HA -0.272 3.899 4.170 0.000 0.000 0.245 403 I C 1.937 178.173 176.117 0.198 0.000 1.104 403 I CA 1.427 62.924 61.300 0.327 0.000 1.397 403 I CB -0.746 37.440 38.000 0.310 0.000 1.072 403 I HN 0.176 nan 8.210 nan 0.000 0.417 404 D N 1.146 121.703 120.400 0.262 0.000 2.182 404 D HA -0.169 4.471 4.640 0.000 0.000 0.201 404 D C 2.172 178.680 176.300 0.347 0.000 0.986 404 D CA 1.520 55.752 54.000 0.386 0.000 0.847 404 D CB 0.058 41.240 40.800 0.637 0.000 0.942 404 D HN 0.427 nan 8.370 nan 0.000 0.467 405 I N 0.842 121.534 120.570 0.204 0.000 2.628 405 I HA -0.157 4.013 4.170 0.000 0.000 0.255 405 I C 2.430 178.466 176.117 -0.135 0.000 1.119 405 I CA 0.616 61.910 61.300 -0.010 0.000 1.448 405 I CB -0.005 37.954 38.000 -0.069 0.000 1.133 405 I HN -0.082 nan 8.210 nan 0.000 0.438 406 S N 1.079 116.674 115.700 -0.175 0.000 2.562 406 S HA 0.147 4.617 4.470 0.000 0.000 0.221 406 S C 1.980 176.645 174.600 0.108 0.000 0.975 406 S CA 0.436 58.543 58.200 -0.155 0.000 0.918 406 S CB -0.092 62.914 63.200 -0.323 0.000 0.772 406 S HN 0.320 nan 8.310 nan 0.000 0.531 407 A N 2.193 125.058 122.820 0.076 0.000 1.897 407 A HA 0.061 4.381 4.320 0.000 0.000 0.215 407 A C 2.328 179.927 177.584 0.025 0.000 1.181 407 A CA 1.736 53.812 52.037 0.064 0.000 0.620 407 A CB -0.810 18.205 19.000 0.026 0.000 0.821 407 A HN 0.792 nan 8.150 nan 0.000 0.443 408 T N -4.657 109.895 114.554 -0.002 0.000 3.130 408 T HA 0.255 4.605 4.350 0.000 0.000 0.288 408 T C 0.379 175.034 174.700 -0.075 0.000 0.936 408 T CA 0.436 62.520 62.100 -0.028 0.000 0.897 408 T CB -0.251 68.609 68.868 -0.014 0.000 1.178 408 T HN 0.097 nan 8.240 nan 0.000 0.543 409 S N 2.643 118.271 115.700 -0.120 0.000 2.560 409 S HA 0.197 4.667 4.470 0.000 0.000 0.284 409 S C 1.292 175.799 174.600 -0.156 0.000 1.327 409 S CA -0.654 57.435 58.200 -0.185 0.000 1.055 409 S CB 0.961 63.999 63.200 -0.269 0.000 0.868 409 S HN 0.279 nan 8.310 nan 0.000 0.506 410 K N 2.117 122.426 120.400 -0.152 0.000 2.097 410 K HA -0.022 4.298 4.320 0.000 0.000 0.206 410 K C 0.056 176.580 176.600 -0.128 0.000 1.049 410 K CA 1.277 57.495 56.287 -0.115 0.000 0.933 410 K CB -0.038 32.402 32.500 -0.099 0.000 0.717 410 K HN 0.502 nan 8.250 nan 0.000 0.442 411 K N 0.725 121.013 120.400 -0.187 0.000 2.426 411 K HA 0.430 4.750 4.320 0.000 0.000 0.254 411 K C -0.795 175.596 176.600 -0.348 0.000 0.936 411 K CA -0.361 55.791 56.287 -0.225 0.000 0.801 411 K CB 2.035 34.403 32.500 -0.219 0.000 1.139 411 K HN -0.110 nan 8.250 nan 0.000 0.424 412 I N 4.453 124.791 120.570 -0.387 0.000 2.382 412 I HA 0.304 4.474 4.170 0.000 0.000 0.286 412 I C -0.560 175.130 176.117 -0.712 0.000 1.002 412 I CA -0.781 60.144 61.300 -0.625 0.000 1.135 412 I CB 1.215 38.807 38.000 -0.680 0.000 1.288 412 I HN 0.357 nan 8.210 nan 0.000 0.448 413 I N 6.990 127.119 120.570 -0.735 0.000 2.371 413 I HA 0.315 4.486 4.170 0.000 0.000 0.282 413 I C -0.344 175.531 176.117 -0.402 0.000 1.031 413 I CA -0.417 60.596 61.300 -0.478 0.000 1.180 413 I CB 0.068 37.864 38.000 -0.341 0.000 1.336 413 I HN 0.341 nan 8.210 nan 0.000 0.467 414 F N 4.523 124.383 119.950 -0.149 0.000 2.412 414 F HA 0.373 4.900 4.527 0.000 0.000 0.348 414 F C 0.621 176.618 175.800 0.328 0.000 1.102 414 F CA -0.148 57.909 58.000 0.095 0.000 1.196 414 F CB 1.118 40.149 39.000 0.051 0.000 1.144 414 F HN 0.353 nan 8.300 nan 0.000 0.541 415 C N 2.342 121.943 119.300 0.501 0.000 2.547 415 C HA 0.945 5.405 4.460 0.000 0.000 0.313 415 C C 0.424 175.339 174.990 -0.124 0.000 1.191 415 C CA -0.712 58.469 59.018 0.272 0.000 1.474 415 C CB 0.702 28.518 27.740 0.127 0.000 2.081 415 C HN 1.097 nan 8.230 nan 0.000 0.476 416 G N 1.627 110.340 108.800 -0.146 0.000 2.348 416 G HA2 0.707 4.667 3.960 0.000 0.000 0.296 416 G HA3 0.707 4.667 3.960 0.000 0.000 0.296 416 G C -0.911 173.964 174.900 -0.042 0.000 1.258 416 G CA 0.143 44.919 45.100 -0.539 0.000 0.868 416 G HN 0.836 nan 8.290 nan 0.000 0.488 417 T N -1.445 113.106 114.554 -0.004 0.000 2.940 417 T HA 0.560 4.910 4.350 0.000 0.000 0.288 417 T C 1.103 176.011 174.700 0.347 0.000 1.033 417 T CA -0.408 61.788 62.100 0.161 0.000 1.033 417 T CB 1.982 70.893 68.868 0.073 0.000 1.079 417 T HN 0.670 nan 8.240 nan 0.000 0.496 418 L N 1.609 122.987 121.223 0.259 0.000 2.056 418 L HA 0.171 4.512 4.340 0.000 0.000 0.207 418 L C 1.247 178.253 176.870 0.227 0.000 1.078 418 L CA 1.754 56.719 54.840 0.209 0.000 0.749 418 L CB -0.443 41.619 42.059 0.006 0.000 0.901 418 L HN 1.112 nan 8.230 nan 0.000 0.433 419 T N -3.193 111.454 114.554 0.155 0.000 2.916 419 T HA 0.844 5.195 4.350 0.000 0.000 0.292 419 T C -0.550 174.220 174.700 0.116 0.000 1.064 419 T CA -0.339 61.841 62.100 0.133 0.000 1.011 419 T CB 2.007 70.924 68.868 0.081 0.000 1.152 419 T HN 0.216 nan 8.240 nan 0.000 0.510 420 A N -0.579 122.309 122.820 0.112 0.000 2.566 420 A HA 0.965 5.285 4.320 0.000 0.000 0.292 420 A C 0.294 177.931 177.584 0.088 0.000 1.112 420 A CA -0.490 51.604 52.037 0.094 0.000 0.707 420 A CB 0.937 20.001 19.000 0.106 0.000 1.302 420 A HN 2.520 nan 8.150 nan 0.000 0.409 421 G N 0.165 109.009 108.800 0.073 0.000 2.830 421 G HA2 0.303 4.263 3.960 0.000 0.000 0.298 421 G HA3 0.303 4.263 3.960 0.000 0.000 0.298 421 G C 0.306 175.232 174.900 0.043 0.000 1.031 421 G CA 0.392 45.528 45.100 0.060 0.000 1.179 421 G HN 2.236 nan 8.290 nan 0.000 0.527 422 S N -1.106 114.616 115.700 0.036 0.000 3.698 422 S HA -0.209 4.261 4.470 0.000 0.000 0.338 422 S C 0.686 175.302 174.600 0.026 0.000 1.089 422 S CA 0.594 58.810 58.200 0.027 0.000 0.991 422 S CB -1.005 62.209 63.200 0.023 0.000 0.909 422 S HN 1.751 nan 8.310 nan 0.000 0.485 423 L N 1.790 123.031 121.223 0.030 0.000 2.456 423 L HA 0.266 4.606 4.340 0.000 0.000 0.277 423 L C 0.295 177.179 176.870 0.023 0.000 1.124 423 L CA 0.748 55.605 54.840 0.029 0.000 0.880 423 L CB 0.291 42.373 42.059 0.037 0.000 1.192 423 L HN 0.237 nan 8.230 nan 0.000 0.463 424 K N 3.992 124.404 120.400 0.020 0.000 2.307 424 K HA 0.402 4.722 4.320 0.000 0.000 0.263 424 K C -0.619 175.992 176.600 0.018 0.000 0.973 424 K CA -0.451 55.847 56.287 0.017 0.000 0.846 424 K CB 2.154 34.663 32.500 0.014 0.000 1.100 424 K HN 0.518 nan 8.250 nan 0.000 0.438 425 T N 2.102 116.668 114.554 0.021 0.000 2.907 425 T HA 0.338 4.688 4.350 0.000 0.000 0.292 425 T C -1.726 172.989 174.700 0.027 0.000 1.043 425 T CA -0.754 61.361 62.100 0.026 0.000 1.003 425 T CB 1.187 70.076 68.868 0.035 0.000 1.084 425 T HN 0.750 nan 8.240 nan 0.000 0.483 426 E N 2.489 122.707 120.200 0.031 0.000 2.331 426 E HA 0.605 4.955 4.350 0.000 0.000 0.275 426 E C -1.573 175.057 176.600 0.049 0.000 0.895 426 E CA -0.943 55.477 56.400 0.033 0.000 0.753 426 E CB 1.391 31.104 29.700 0.021 0.000 1.216 426 E HN 0.337 nan 8.360 nan 0.000 0.434 427 I N 1.953 122.561 120.570 0.063 0.000 2.336 427 I HA 0.591 4.761 4.170 0.000 0.000 0.292 427 I C -0.579 175.575 176.117 0.061 0.000 0.991 427 I CA -0.252 61.106 61.300 0.097 0.000 1.227 427 I CB 1.726 39.816 38.000 0.149 0.000 1.366 427 I HN 0.712 nan 8.210 nan 0.000 0.466 428 A N 3.919 126.765 122.820 0.043 0.000 2.408 428 A HA 0.616 4.936 4.320 0.000 0.000 0.295 428 A C -0.366 177.226 177.584 0.014 0.000 1.040 428 A CA -0.491 51.560 52.037 0.024 0.000 0.707 428 A CB 0.795 19.801 19.000 0.010 0.000 1.235 428 A HN 0.714 nan 8.150 nan 0.000 0.418 429 D N 1.412 121.824 120.400 0.021 0.000 2.772 429 D HA -0.173 4.467 4.640 0.000 0.000 0.233 429 D C 1.039 177.347 176.300 0.014 0.000 1.143 429 D CA 2.840 56.849 54.000 0.014 0.000 0.700 429 D CB -1.186 39.613 40.800 -0.002 0.000 1.076 429 D HN 2.193 nan 8.370 nan 0.000 0.430 430 G N -0.475 108.356 108.800 0.052 0.000 2.246 430 G HA2 -0.327 3.633 3.960 0.000 0.000 0.273 430 G HA3 -0.327 3.633 3.960 0.000 0.000 0.273 430 G C 0.150 175.008 174.900 -0.069 0.000 1.055 430 G CA 0.920 46.071 45.100 0.084 0.000 0.851 430 G HN 0.528 nan 8.290 nan 0.000 0.500 431 K N -0.810 119.521 120.400 -0.114 0.000 2.502 431 K HA 0.708 5.028 4.320 0.000 0.000 0.257 431 K C -0.366 176.100 176.600 -0.223 0.000 0.938 431 K CA -0.887 55.234 56.287 -0.277 0.000 0.819 431 K CB 1.399 33.808 32.500 -0.151 0.000 1.333 431 K HN 0.099 nan 8.250 nan 0.000 0.434 432 L N 3.122 124.149 121.223 -0.327 0.000 2.292 432 L HA 0.465 4.806 4.340 0.000 0.000 0.284 432 L C -0.984 175.842 176.870 -0.073 0.000 1.065 432 L CA -0.456 54.314 54.840 -0.115 0.000 0.806 432 L CB 1.101 43.102 42.059 -0.097 0.000 1.175 432 L HN 0.706 nan 8.230 nan 0.000 0.431 433 N N 4.712 123.400 118.700 -0.020 0.000 2.448 433 N HA 0.358 5.098 4.740 0.000 0.000 0.279 433 N C -0.940 174.569 175.510 -0.002 0.000 1.025 433 N CA -0.449 52.590 53.050 -0.018 0.000 0.898 433 N CB 1.210 39.688 38.487 -0.015 0.000 1.303 433 N HN 0.440 nan 8.380 nan 0.000 0.495 434 I N 4.057 124.623 120.570 -0.006 0.000 2.294 434 I HA 0.097 4.268 4.170 0.000 0.000 0.295 434 I C 1.160 177.277 176.117 0.001 0.000 1.098 434 I CA -0.392 60.909 61.300 0.002 0.000 1.277 434 I CB 0.799 38.798 38.000 -0.001 0.000 1.434 434 I HN 0.381 nan 8.210 nan 0.000 0.498 435 V N 4.597 124.514 119.914 0.005 0.000 2.488 435 V HA -0.098 4.022 4.120 0.000 0.000 0.246 435 V C 0.769 176.866 176.094 0.005 0.000 1.046 435 V CA 1.230 63.533 62.300 0.004 0.000 1.053 435 V CB -0.366 31.461 31.823 0.006 0.000 0.679 435 V HN 0.819 nan 8.190 nan 0.000 0.458 436 Q N 0.089 119.894 119.800 0.008 0.000 2.263 436 Q HA 0.349 4.689 4.340 0.000 0.000 0.266 436 Q C -0.948 175.060 176.000 0.013 0.000 1.002 436 Q CA -0.526 55.283 55.803 0.010 0.000 0.790 436 Q CB 2.103 30.848 28.738 0.011 0.000 1.272 436 Q HN 0.340 nan 8.270 nan 0.000 0.435 437 E N 1.779 121.986 120.200 0.013 0.000 2.373 437 E HA 0.428 4.779 4.350 0.000 0.000 0.263 437 E C -0.266 176.349 176.600 0.024 0.000 1.073 437 E CA 0.260 56.669 56.400 0.017 0.000 0.894 437 E CB 1.009 30.716 29.700 0.011 0.000 1.008 437 E HN 0.688 nan 8.360 nan 0.000 0.420 438 G N 2.532 111.352 108.800 0.033 0.000 2.491 438 G HA2 0.092 4.052 3.960 0.000 0.000 0.242 438 G HA3 0.092 4.052 3.960 0.000 0.000 0.242 438 G C 0.430 175.356 174.900 0.042 0.000 1.266 438 G CA -0.258 44.868 45.100 0.044 0.000 0.844 438 G HN 0.708 nan 8.290 nan 0.000 0.571 439 R N 0.044 120.571 120.500 0.044 0.000 2.275 439 R HA 0.120 4.460 4.340 0.000 0.000 0.199 439 R C -0.122 176.206 176.300 0.047 0.000 0.989 439 R CA 0.130 56.252 56.100 0.037 0.000 1.016 439 R CB -0.068 30.249 30.300 0.029 0.000 0.918 439 R HN 0.233 nan 8.270 nan 0.000 0.473 440 V N 1.891 121.848 119.914 0.070 0.000 2.540 440 V HA 0.273 4.393 4.120 0.000 0.000 0.302 440 V C -0.388 175.775 176.094 0.114 0.000 1.035 440 V CA -1.109 61.245 62.300 0.090 0.000 0.873 440 V CB 2.070 33.964 31.823 0.117 0.000 0.992 440 V HN 0.120 nan 8.190 nan 0.000 0.428 441 K N 2.843 123.308 120.400 0.108 0.000 2.249 441 K HA 0.377 4.697 4.320 0.000 0.000 0.280 441 K C 0.334 177.048 176.600 0.190 0.000 1.033 441 K CA -0.329 56.038 56.287 0.132 0.000 0.946 441 K CB 1.392 33.948 32.500 0.093 0.000 1.005 441 K HN 0.539 nan 8.250 nan 0.000 0.469 442 K N 1.293 121.854 120.400 0.269 0.000 2.354 442 K HA 0.120 4.440 4.320 0.000 0.000 0.194 442 K C -0.361 176.346 176.600 0.178 0.000 1.045 442 K CA 0.208 56.662 56.287 0.278 0.000 1.026 442 K CB 0.352 33.076 32.500 0.374 0.000 0.866 442 K HN 0.327 nan 8.250 nan 0.000 0.530 443 F N 2.464 122.420 119.950 0.010 0.000 2.335 443 F HA 0.317 4.844 4.527 0.000 0.000 0.365 443 F C 0.355 176.201 175.800 0.077 0.000 1.122 443 F CA -1.339 56.650 58.000 -0.018 0.000 1.151 443 F CB 0.208 39.044 39.000 -0.274 0.000 1.282 443 F HN -0.092 nan 8.300 nan 0.000 0.513 444 I N -0.084 120.636 120.570 0.250 0.000 3.023 444 I HA 0.608 4.778 4.170 0.000 0.000 0.312 444 I C 1.124 177.366 176.117 0.208 0.000 1.056 444 I CA -1.138 60.279 61.300 0.195 0.000 1.033 444 I CB 1.564 39.618 38.000 0.090 0.000 1.233 444 I HN 0.215 nan 8.210 nan 0.000 0.462 445 R N 0.902 121.476 120.500 0.122 0.000 2.073 445 R HA 0.052 4.392 4.340 0.000 0.000 0.234 445 R C -0.119 176.137 176.300 -0.074 0.000 1.134 445 R CA 1.460 57.576 56.100 0.026 0.000 0.952 445 R CB -0.567 29.752 30.300 0.031 0.000 0.850 445 R HN 0.729 nan 8.270 nan 0.000 0.433 446 E N -0.533 119.657 120.200 -0.017 0.000 2.311 446 E HA 0.303 4.653 4.350 0.000 0.000 0.281 446 E C -1.365 175.240 176.600 0.007 0.000 0.905 446 E CA -0.187 56.219 56.400 0.009 0.000 0.778 446 E CB 1.387 31.106 29.700 0.032 0.000 1.240 446 E HN -0.038 nan 8.360 nan 0.000 0.410 447 L N 5.975 127.204 121.223 0.010 0.000 2.416 447 L HA 0.259 4.599 4.340 0.000 0.000 0.272 447 L C -1.069 175.804 176.870 0.006 0.000 1.161 447 L CA -1.198 53.645 54.840 0.004 0.000 0.845 447 L CB 0.392 42.458 42.059 0.012 0.000 1.119 447 L HN 0.617 nan 8.230 nan 0.000 0.464 448 P HA -0.056 nan 4.420 nan 0.000 0.216 448 P C -0.058 177.244 177.300 0.003 0.000 1.153 448 P CA 1.168 64.258 63.100 -0.016 0.000 0.844 448 P CB 0.471 32.143 31.700 -0.046 0.000 0.787 449 E N -0.719 119.483 120.200 0.004 0.000 2.293 449 E HA 0.499 4.849 4.350 0.000 0.000 0.270 449 E C -0.671 176.040 176.600 0.184 0.000 0.879 449 E CA -0.742 55.717 56.400 0.098 0.000 0.756 449 E CB 2.270 32.029 29.700 0.098 0.000 1.208 449 E HN -0.022 nan 8.360 nan 0.000 0.428 450 I N 2.031 122.755 120.570 0.255 0.000 2.336 450 I HA 0.153 4.324 4.170 0.000 0.000 0.292 450 I C 0.806 177.141 176.117 0.363 0.000 0.991 450 I CA -0.022 61.422 61.300 0.240 0.000 1.227 450 I CB 1.574 39.663 38.000 0.147 0.000 1.366 450 I HN 0.606 nan 8.210 nan 0.000 0.466 451 T N 4.939 119.714 114.554 0.368 0.000 3.015 451 T HA 0.142 4.492 4.350 0.000 0.000 0.250 451 T C -0.148 174.929 174.700 0.628 0.000 1.057 451 T CA 0.425 62.797 62.100 0.453 0.000 1.066 451 T CB 0.109 69.119 68.868 0.237 0.000 0.959 451 T HN 0.427 nan 8.240 nan 0.000 0.488 452 F N 1.681 121.859 119.950 0.379 0.000 2.573 452 F HA 0.604 5.131 4.527 0.000 0.000 0.316 452 F C -0.836 175.078 175.800 0.190 0.000 1.148 452 F CA -1.205 57.004 58.000 0.347 0.000 0.940 452 F CB 1.800 41.089 39.000 0.482 0.000 1.214 452 F HN -0.170 nan 8.300 nan 0.000 0.448 453 S N 4.053 119.404 115.700 -0.581 0.000 2.422 453 S HA 0.424 4.894 4.470 0.000 0.000 0.298 453 S C 1.111 175.260 174.600 -0.750 0.000 1.118 453 S CA 0.122 58.033 58.200 -0.482 0.000 1.083 453 S CB 0.927 63.960 63.200 -0.278 0.000 0.971 453 S HN 1.069 nan 8.310 nan 0.000 0.478 454 G N 4.544 113.153 108.800 -0.318 0.000 2.418 454 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 454 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 454 G C 1.326 176.173 174.900 -0.088 0.000 1.158 454 G CA 0.894 45.953 45.100 -0.069 0.000 0.771 454 G HN 0.730 nan 8.290 nan 0.000 0.545 455 K N 0.052 120.387 120.400 -0.108 0.000 2.026 455 K HA -0.065 4.255 4.320 0.000 0.000 0.208 455 K C 2.394 178.931 176.600 -0.104 0.000 1.048 455 K CA 1.096 57.333 56.287 -0.084 0.000 0.929 455 K CB -0.196 32.246 32.500 -0.096 0.000 0.713 455 K HN 0.205 nan 8.250 nan 0.000 0.439 456 I N 1.544 122.016 120.570 -0.164 0.000 2.226 456 I HA -0.192 3.978 4.170 0.000 0.000 0.245 456 I C 2.595 178.635 176.117 -0.128 0.000 1.100 456 I CA 1.363 62.572 61.300 -0.151 0.000 1.374 456 I CB -1.548 36.346 38.000 -0.177 0.000 1.057 456 I HN 0.247 nan 8.210 nan 0.000 0.413 457 A N 1.035 123.753 122.820 -0.170 0.000 1.908 457 A HA -0.177 4.143 4.320 0.000 0.000 0.218 457 A C 2.416 180.008 177.584 0.012 0.000 1.181 457 A CA 1.406 53.422 52.037 -0.034 0.000 0.627 457 A CB -0.869 18.199 19.000 0.113 0.000 0.818 457 A HN 0.393 nan 8.150 nan 0.000 0.445 458 L N -0.792 120.437 121.223 0.010 0.000 2.046 458 L HA -0.192 4.148 4.340 0.000 0.000 0.208 458 L C 2.564 179.431 176.870 -0.006 0.000 1.077 458 L CA 1.558 56.409 54.840 0.017 0.000 0.747 458 L CB -0.514 41.560 42.059 0.025 0.000 0.896 458 L HN 0.464 nan 8.230 nan 0.000 0.432 459 E N -0.108 120.076 120.200 -0.027 0.000 2.204 459 E HA -0.195 4.155 4.350 0.000 0.000 0.195 459 E C 2.054 178.634 176.600 -0.032 0.000 0.990 459 E CA 0.813 57.193 56.400 -0.034 0.000 0.821 459 E CB 0.029 29.698 29.700 -0.052 0.000 0.750 459 E HN 0.426 nan 8.360 nan 0.000 0.477 460 R N -0.584 119.898 120.500 -0.031 0.000 2.310 460 R HA 0.068 4.408 4.340 0.000 0.000 0.202 460 R C 0.923 177.214 176.300 -0.015 0.000 0.933 460 R CA 0.471 56.555 56.100 -0.027 0.000 1.054 460 R CB 0.546 30.828 30.300 -0.030 0.000 0.985 460 R HN 0.186 nan 8.270 nan 0.000 0.489 461 G N 1.466 110.262 108.800 -0.008 0.000 2.160 461 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 461 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 461 G C -0.062 174.836 174.900 -0.003 0.000 1.022 461 G CA -0.182 44.915 45.100 -0.004 0.000 0.741 461 G HN 0.150 nan 8.290 nan 0.000 0.508 462 L N -0.021 121.207 121.223 0.008 0.000 2.334 462 L HA 0.527 4.867 4.340 0.000 0.000 0.277 462 L C 0.208 177.087 176.870 0.014 0.000 1.075 462 L CA -0.966 53.877 54.840 0.005 0.000 0.804 462 L CB 1.163 43.236 42.059 0.023 0.000 1.174 462 L HN 0.114 nan 8.230 nan 0.000 0.438 463 D N 2.116 122.504 120.400 -0.020 0.000 2.313 463 D HA 0.354 4.995 4.640 0.000 0.000 0.239 463 D C -0.933 175.337 176.300 -0.050 0.000 1.142 463 D CA -0.129 53.859 54.000 -0.020 0.000 0.847 463 D CB 1.274 42.051 40.800 -0.037 0.000 1.082 463 D HN 0.093 nan 8.370 nan 0.000 0.480 464 V N 4.767 124.681 119.914 -0.001 0.000 2.448 464 V HA 0.530 4.650 4.120 0.000 0.000 0.295 464 V C 0.241 176.290 176.094 -0.075 0.000 1.025 464 V CA -0.873 61.385 62.300 -0.070 0.000 0.859 464 V CB 1.526 33.403 31.823 0.089 0.000 0.988 464 V HN 0.420 nan 8.190 nan 0.000 0.431 465 R N 2.939 123.306 120.500 -0.221 0.000 2.711 465 R HA 0.682 5.022 4.340 0.000 0.000 0.284 465 R C -1.931 174.258 176.300 -0.184 0.000 0.968 465 R CA -0.599 55.466 56.100 -0.058 0.000 0.924 465 R CB 1.610 31.907 30.300 -0.004 0.000 1.162 465 R HN 0.615 nan 8.270 nan 0.000 0.465 466 Y N 3.502 124.006 120.300 0.340 0.000 2.332 466 Y HA 0.477 5.027 4.550 0.000 0.000 0.326 466 Y C -0.380 175.795 175.900 0.457 0.000 0.978 466 Y CA -0.668 57.692 58.100 0.434 0.000 1.205 466 Y CB 1.275 39.979 38.460 0.406 0.000 1.131 466 Y HN 0.311 nan 8.280 nan 0.000 0.462 467 I N 4.146 125.030 120.570 0.523 0.000 2.339 467 I HA 0.459 4.629 4.170 0.000 0.000 0.290 467 I C 0.138 176.498 176.117 0.406 0.000 0.994 467 I CA -0.439 61.076 61.300 0.358 0.000 1.191 467 I CB 1.627 39.743 38.000 0.193 0.000 1.343 467 I HN 0.687 nan 8.210 nan 0.000 0.458 468 T N 0.574 115.325 114.554 0.329 0.000 2.910 468 T HA 0.343 4.693 4.350 0.000 0.000 0.287 468 T C 0.790 175.568 174.700 0.130 0.000 1.050 468 T CA -0.709 61.551 62.100 0.267 0.000 1.011 468 T CB 1.669 70.721 68.868 0.307 0.000 1.195 468 T HN 0.534 nan 8.240 nan 0.000 0.540 469 E N 0.817 121.077 120.200 0.100 0.000 2.204 469 E HA -0.133 4.217 4.350 0.000 0.000 0.195 469 E C 1.871 178.539 176.600 0.113 0.000 0.990 469 E CA 1.365 57.811 56.400 0.076 0.000 0.821 469 E CB -0.475 29.265 29.700 0.067 0.000 0.750 469 E HN 0.813 nan 8.360 nan 0.000 0.477 470 R N -0.171 120.379 120.500 0.084 0.000 2.419 470 R HA 0.610 4.950 4.340 0.000 0.000 0.235 470 R C 0.037 176.334 176.300 -0.005 0.000 0.899 470 R CA 0.393 56.524 56.100 0.051 0.000 1.048 470 R CB 0.725 31.035 30.300 0.017 0.000 1.182 470 R HN 0.086 nan 8.270 nan 0.000 0.544 471 A N 0.650 123.458 122.820 -0.020 0.000 2.589 471 A HA 0.601 4.921 4.320 0.000 0.000 0.296 471 A C -1.484 176.015 177.584 -0.143 0.000 1.062 471 A CA -0.634 51.304 52.037 -0.166 0.000 0.686 471 A CB 2.301 21.111 19.000 -0.315 0.000 1.282 471 A HN -0.002 nan 8.150 nan 0.000 0.404 472 V N 1.417 121.171 119.914 -0.266 0.000 2.540 472 V HA 0.687 4.808 4.120 0.000 0.000 0.302 472 V C -1.045 174.892 176.094 -0.261 0.000 1.035 472 V CA -0.303 61.941 62.300 -0.093 0.000 0.873 472 V CB 1.174 33.000 31.823 0.004 0.000 0.992 472 V HN 0.724 nan 8.190 nan 0.000 0.428 473 F N 1.092 121.189 119.950 0.246 0.000 2.561 473 F HA 0.745 5.272 4.527 0.000 0.000 0.321 473 F C 0.515 176.538 175.800 0.370 0.000 1.065 473 F CA -0.595 57.580 58.000 0.290 0.000 0.934 473 F CB 2.444 41.625 39.000 0.302 0.000 1.215 473 F HN 0.318 nan 8.300 nan 0.000 0.471 474 T N 2.575 117.438 114.554 0.515 0.000 2.876 474 T HA 0.461 4.811 4.350 0.000 0.000 0.289 474 T C -1.320 173.618 174.700 0.398 0.000 1.014 474 T CA -0.528 61.807 62.100 0.392 0.000 0.986 474 T CB 1.750 70.740 68.868 0.203 0.000 1.021 474 T HN 0.411 nan 8.240 nan 0.000 0.458 475 L N 3.782 125.243 121.223 0.398 0.000 2.290 475 L HA 0.547 4.887 4.340 0.000 0.000 0.284 475 L C -0.262 176.700 176.870 0.154 0.000 1.078 475 L CA 0.454 55.497 54.840 0.339 0.000 0.815 475 L CB -0.037 42.288 42.059 0.443 0.000 1.162 475 L HN 0.531 nan 8.230 nan 0.000 0.435 476 K N 3.222 123.683 120.400 0.101 0.000 2.409 476 K HA 0.355 4.675 4.320 0.000 0.000 0.252 476 K C 0.295 176.939 176.600 0.073 0.000 1.036 476 K CA -0.926 55.363 56.287 0.004 0.000 0.871 476 K CB 1.347 33.699 32.500 -0.247 0.000 1.374 476 K HN 0.393 nan 8.250 nan 0.000 0.459 477 E N 1.398 121.631 120.200 0.054 0.000 2.209 477 E HA -0.182 4.168 4.350 0.000 0.000 0.196 477 E C 0.701 177.355 176.600 0.089 0.000 0.993 477 E CA 1.506 57.945 56.400 0.064 0.000 0.819 477 E CB -0.040 29.688 29.700 0.046 0.000 0.745 477 E HN 0.576 nan 8.360 nan 0.000 0.477 478 D N -0.704 119.778 120.400 0.136 0.000 2.342 478 D HA 0.199 4.839 4.640 0.000 0.000 0.221 478 D C 0.992 177.377 176.300 0.142 0.000 1.101 478 D CA 0.513 54.596 54.000 0.140 0.000 0.837 478 D CB 0.347 41.239 40.800 0.153 0.000 0.938 478 D HN 0.112 nan 8.370 nan 0.000 0.508 479 G N 0.093 108.985 108.800 0.153 0.000 2.352 479 G HA2 -0.086 3.874 3.960 0.000 0.000 0.324 479 G HA3 -0.086 3.874 3.960 0.000 0.000 0.324 479 G C -1.236 173.804 174.900 0.232 0.000 1.249 479 G CA -0.744 44.421 45.100 0.109 0.000 1.053 479 G HN 0.159 nan 8.290 nan 0.000 0.492 480 L N 1.675 123.003 121.223 0.176 0.000 2.410 480 L HA 0.286 4.626 4.340 0.000 0.000 0.273 480 L C 0.510 177.650 176.870 0.450 0.000 1.144 480 L CA 0.025 55.034 54.840 0.282 0.000 0.863 480 L CB 0.326 42.449 42.059 0.107 0.000 1.140 480 L HN 0.535 nan 8.230 nan 0.000 0.463 481 H N 3.891 123.148 119.070 0.311 0.000 2.517 481 H HA 0.167 4.723 4.556 0.000 0.000 0.317 481 H C -0.309 175.210 175.328 0.318 0.000 1.080 481 H CA -1.053 55.155 56.048 0.268 0.000 1.301 481 H CB 2.440 32.308 29.762 0.177 0.000 1.425 481 H HN 0.316 nan 8.280 nan 0.000 0.471 482 L N 5.665 127.050 121.223 0.269 0.000 2.433 482 L HA 0.048 4.388 4.340 0.000 0.000 0.275 482 L C 0.801 177.641 176.870 -0.049 0.000 1.128 482 L CA 0.424 55.198 54.840 -0.110 0.000 0.875 482 L CB -0.156 41.800 42.059 -0.172 0.000 1.171 482 L HN 0.664 nan 8.230 nan 0.000 0.463 483 I N 0.137 120.654 120.570 -0.088 0.000 4.139 483 I HA 0.439 4.609 4.170 0.000 0.000 0.320 483 I C -0.052 176.041 176.117 -0.039 0.000 1.290 483 I CA -0.088 61.209 61.300 -0.006 0.000 1.253 483 I CB 0.209 38.247 38.000 0.063 0.000 1.122 483 I HN 0.508 nan 8.210 nan 0.000 0.421 484 E N 2.052 122.188 120.200 -0.107 0.000 2.331 484 E HA 0.658 5.009 4.350 0.000 0.000 0.275 484 E C -1.324 175.205 176.600 -0.118 0.000 0.895 484 E CA -0.750 55.607 56.400 -0.071 0.000 0.753 484 E CB 3.050 32.738 29.700 -0.020 0.000 1.216 484 E HN 0.180 nan 8.360 nan 0.000 0.434 485 I N 0.300 120.826 120.570 -0.074 0.000 2.569 485 I HA 0.636 4.806 4.170 0.000 0.000 0.296 485 I C -0.089 176.003 176.117 -0.042 0.000 1.028 485 I CA -1.277 59.974 61.300 -0.081 0.000 1.082 485 I CB 1.905 39.854 38.000 -0.084 0.000 1.264 485 I HN 0.463 nan 8.210 nan 0.000 0.429 486 A N 6.312 129.110 122.820 -0.036 0.000 2.440 486 A HA 0.526 4.847 4.320 0.000 0.000 0.251 486 A C -2.269 175.178 177.584 -0.228 0.000 1.089 486 A CA -1.230 50.757 52.037 -0.083 0.000 0.779 486 A CB -0.553 18.441 19.000 -0.010 0.000 1.022 486 A HN 0.542 nan 8.150 nan 0.000 0.492 487 P HA 0.186 nan 4.420 nan 0.000 0.265 487 P C 0.839 177.944 177.300 -0.325 0.000 1.193 487 P CA 1.529 64.435 63.100 -0.324 0.000 0.765 487 P CB 0.753 32.230 31.700 -0.371 0.000 0.823 488 G N 0.886 109.568 108.800 -0.196 0.000 2.176 488 G HA2 -0.156 3.804 3.960 0.000 0.000 0.232 488 G HA3 -0.156 3.804 3.960 0.000 0.000 0.232 488 G C -0.247 174.587 174.900 -0.111 0.000 0.986 488 G CA -0.201 44.810 45.100 -0.149 0.000 0.643 488 G HN 0.575 nan 8.290 nan 0.000 0.522 489 V N 0.743 120.591 119.914 -0.109 0.000 2.540 489 V HA 0.573 4.693 4.120 0.000 0.000 0.302 489 V C -0.386 175.666 176.094 -0.070 0.000 1.035 489 V CA -0.481 61.771 62.300 -0.080 0.000 0.873 489 V CB 1.931 33.708 31.823 -0.077 0.000 0.992 489 V HN 0.360 nan 8.190 nan 0.000 0.428 490 D N 3.098 123.464 120.400 -0.056 0.000 2.277 490 D HA 0.253 4.894 4.640 0.000 0.000 0.249 490 D C 1.040 177.309 176.300 -0.052 0.000 1.134 490 D CA -0.206 53.764 54.000 -0.050 0.000 0.863 490 D CB 1.279 42.054 40.800 -0.041 0.000 1.143 490 D HN 0.449 nan 8.370 nan 0.000 0.458 491 L N 3.142 124.333 121.223 -0.053 0.000 1.978 491 L HA -0.279 4.061 4.340 0.000 0.000 0.218 491 L C 2.034 178.874 176.870 -0.051 0.000 1.075 491 L CA 1.753 56.560 54.840 -0.056 0.000 0.767 491 L CB -0.251 41.778 42.059 -0.051 0.000 0.890 491 L HN 0.614 nan 8.230 nan 0.000 0.434 492 Q N 0.561 120.336 119.800 -0.043 0.000 2.020 492 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 492 Q C 2.052 178.028 176.000 -0.040 0.000 0.982 492 Q CA 2.519 58.299 55.803 -0.039 0.000 0.838 492 Q CB -0.127 28.593 28.738 -0.031 0.000 0.899 492 Q HN 0.603 nan 8.270 nan 0.000 0.423 493 K N -1.597 118.781 120.400 -0.037 0.000 2.361 493 K HA 0.027 4.347 4.320 0.000 0.000 0.196 493 K C 0.532 177.111 176.600 -0.036 0.000 1.039 493 K CA 1.089 57.356 56.287 -0.033 0.000 1.001 493 K CB 0.314 32.797 32.500 -0.027 0.000 0.795 493 K HN 0.082 nan 8.250 nan 0.000 0.495 494 D N 0.464 120.839 120.400 -0.042 0.000 2.392 494 D HA 0.194 4.834 4.640 0.000 0.000 0.206 494 D C 1.623 177.891 176.300 -0.054 0.000 1.046 494 D CA 0.403 54.378 54.000 -0.042 0.000 0.865 494 D CB 0.499 41.274 40.800 -0.040 0.000 0.969 494 D HN 0.267 nan 8.370 nan 0.000 0.509 495 I N -0.422 120.109 120.570 -0.065 0.000 3.818 495 I HA 0.010 4.180 4.170 0.000 0.000 0.242 495 I C 2.129 178.188 176.117 -0.098 0.000 1.111 495 I CA -0.087 61.163 61.300 -0.083 0.000 1.576 495 I CB 0.139 38.090 38.000 -0.081 0.000 1.572 495 I HN -0.212 nan 8.210 nan 0.000 0.450 496 L N 1.179 122.352 121.223 -0.082 0.000 2.013 496 L HA -0.250 4.090 4.340 0.000 0.000 0.212 496 L C 1.814 178.630 176.870 -0.090 0.000 1.073 496 L CA 1.508 56.294 54.840 -0.090 0.000 0.753 496 L CB -0.760 41.262 42.059 -0.062 0.000 0.890 496 L HN 0.327 nan 8.230 nan 0.000 0.432 497 D N -0.457 119.904 120.400 -0.065 0.000 2.350 497 D HA -0.037 4.604 4.640 0.000 0.000 0.216 497 D C 0.893 177.161 176.300 -0.053 0.000 0.968 497 D CA 0.909 54.878 54.000 -0.051 0.000 0.894 497 D CB 0.100 40.878 40.800 -0.036 0.000 0.909 497 D HN 0.192 nan 8.370 nan 0.000 0.520 501 F N -0.978 118.957 119.950 -0.025 0.000 2.643 501 F HA 0.697 5.224 4.527 0.000 0.000 0.314 501 F C -0.624 175.151 175.800 -0.042 0.000 1.096 501 F CA -0.825 57.146 58.000 -0.049 0.000 0.953 501 F CB 1.113 40.059 39.000 -0.090 0.000 1.345 501 F HN -0.365 nan 8.300 nan 0.000 0.468 502 T N 3.644 118.327 114.554 0.215 0.000 2.738 502 T HA 0.421 4.771 4.350 0.000 0.000 0.298 502 T C -2.414 172.404 174.700 0.197 0.000 0.962 502 T CA -0.910 61.248 62.100 0.097 0.000 0.972 502 T CB 0.599 69.505 68.868 0.063 0.000 0.928 502 T HN 0.439 nan 8.240 nan 0.000 0.474 503 P HA 0.341 nan 4.420 nan 0.000 0.276 503 P C -0.519 176.825 177.300 0.074 0.000 1.252 503 P CA -0.556 62.657 63.100 0.188 0.000 0.802 503 P CB 0.728 32.570 31.700 0.237 0.000 1.035 504 V N 2.485 122.398 119.914 -0.002 0.000 2.555 504 V HA 0.091 4.211 4.120 0.000 0.000 0.286 504 V C 0.849 176.863 176.094 -0.134 0.000 1.044 504 V CA -0.129 62.059 62.300 -0.188 0.000 1.026 504 V CB 0.116 31.563 31.823 -0.626 0.000 0.981 504 V HN 0.339 nan 8.190 nan 0.000 0.480 505 I N 4.006 124.522 120.570 -0.091 0.000 2.312 505 I HA 0.183 4.353 4.170 0.000 0.000 0.291 505 I C 0.786 176.880 176.117 -0.038 0.000 1.031 505 I CA 0.449 61.722 61.300 -0.045 0.000 1.293 505 I CB 1.412 39.394 38.000 -0.030 0.000 1.403 505 I HN 0.627 nan 8.210 nan 0.000 0.484 506 S N 8.310 124.019 115.700 0.015 0.000 2.533 506 S HA 0.168 4.639 4.470 0.000 0.000 0.282 506 S C -0.995 173.633 174.600 0.046 0.000 1.304 506 S CA -1.159 57.089 58.200 0.080 0.000 1.063 506 S CB 0.735 64.014 63.200 0.132 0.000 0.881 506 S HN 0.454 nan 8.310 nan 0.000 0.493 507 P HA -0.091 nan 4.420 nan 0.000 0.220 507 P C 0.270 177.591 177.300 0.036 0.000 1.148 507 P CA 1.127 64.249 63.100 0.037 0.000 0.803 507 P CB 0.057 31.782 31.700 0.042 0.000 0.782 508 E N -0.445 119.784 120.200 0.049 0.000 2.359 508 E HA 0.076 4.426 4.350 0.000 0.000 0.187 508 E C 0.345 176.967 176.600 0.036 0.000 1.081 508 E CA -0.626 55.800 56.400 0.043 0.000 0.929 508 E CB -0.403 29.327 29.700 0.050 0.000 1.086 508 E HN 0.126 nan 8.360 nan 0.000 0.462 509 L N 2.528 123.767 121.223 0.026 0.000 2.540 509 L HA -0.048 4.293 4.340 0.000 0.000 0.276 509 L C 0.068 176.941 176.870 0.006 0.000 1.212 509 L CA 0.909 55.754 54.840 0.008 0.000 0.893 509 L CB 0.129 42.183 42.059 -0.010 0.000 1.138 509 L HN -0.010 nan 8.230 nan 0.000 0.491 510 K N 3.284 123.687 120.400 0.006 0.000 2.439 510 K HA 0.657 4.977 4.320 0.000 0.000 0.260 510 K C -1.114 175.489 176.600 0.006 0.000 1.032 510 K CA -1.167 55.128 56.287 0.012 0.000 0.882 510 K CB 0.876 33.395 32.500 0.031 0.000 1.420 510 K HN 0.335 nan 8.250 nan 0.000 0.455 514 E N 1.674 122.016 120.200 0.237 0.000 2.153 514 E HA -0.084 4.266 4.350 0.000 0.000 0.194 514 E C 1.676 178.427 176.600 0.252 0.000 0.988 514 E CA 1.031 57.590 56.400 0.265 0.000 0.811 514 E CB 0.026 29.811 29.700 0.142 0.000 0.746 514 E HN 0.393 nan 8.360 nan 0.000 0.466 515 R N 0.466 121.073 120.500 0.179 0.000 2.159 515 R HA -0.072 4.268 4.340 0.000 0.000 0.237 515 R C 2.098 178.426 176.300 0.046 0.000 1.131 515 R CA 1.000 57.177 56.100 0.129 0.000 0.982 515 R CB -0.552 29.843 30.300 0.159 0.000 0.868 515 R HN 0.232 nan 8.270 nan 0.000 0.453 516 L N -0.617 120.570 121.223 -0.060 0.000 2.201 516 L HA -0.103 4.237 4.340 0.000 0.000 0.212 516 L C 1.263 177.839 176.870 -0.490 0.000 1.105 516 L CA 1.127 55.729 54.840 -0.396 0.000 0.775 516 L CB -0.136 41.469 42.059 -0.756 0.000 0.913 516 L HN 0.109 nan 8.230 nan 0.000 0.440 517 F N -0.783 119.151 119.950 -0.027 0.000 2.695 517 F HA 0.278 4.805 4.527 0.000 0.000 0.303 517 F C 0.781 176.575 175.800 -0.009 0.000 1.091 517 F CA -0.335 57.651 58.000 -0.022 0.000 1.300 517 F CB 0.060 39.047 39.000 -0.022 0.000 1.071 517 F HN -0.148 nan 8.300 nan 0.000 0.578 518 I N 0.432 121.070 120.570 0.114 0.000 2.353 518 I HA 0.107 4.277 4.170 0.000 0.000 0.293 518 I C 0.208 176.348 176.117 0.038 0.000 0.992 518 I CA -0.515 60.832 61.300 0.078 0.000 1.268 518 I CB 0.919 38.965 38.000 0.076 0.000 1.387 518 I HN -0.188 nan 8.210 nan 0.000 0.478 519 D N 6.269 126.690 120.400 0.035 0.000 2.934 519 D HA 0.449 5.089 4.640 0.000 0.000 0.237 519 D C -0.413 175.898 176.300 0.019 0.000 1.158 519 D CA 0.262 54.273 54.000 0.019 0.000 0.971 519 D CB -0.013 40.799 40.800 0.019 0.000 1.123 519 D HN 0.627 nan 8.370 nan 0.000 0.467 520 A N -0.008 122.825 122.820 0.021 0.000 2.599 520 A HA 0.733 5.053 4.320 0.000 0.000 0.290 520 A C -0.162 177.440 177.584 0.030 0.000 1.101 520 A CA -0.293 51.759 52.037 0.024 0.000 0.674 520 A CB 0.608 19.625 19.000 0.028 0.000 1.277 520 A HN 0.268 nan 8.150 nan 0.000 0.419 524 F N 2.006 121.958 119.950 0.004 0.000 2.456 524 F HA 0.636 5.163 4.527 0.000 0.000 0.358 524 F C -0.155 175.627 175.800 -0.030 0.000 1.095 524 F CA -0.405 57.574 58.000 -0.036 0.000 1.216 524 F CB 1.256 40.258 39.000 0.002 0.000 1.125 524 F HN -0.068 nan 8.300 nan 0.000 0.549 525 V N 7.683 127.106 119.914 -0.818 0.000 2.459 525 V HA 0.244 4.364 4.120 0.000 0.000 0.295 525 V C -0.015 175.443 176.094 -1.060 0.000 1.029 525 V CA -1.041 60.838 62.300 -0.701 0.000 0.874 525 V CB 1.753 33.373 31.823 -0.339 0.000 0.985 525 V HN 0.629 nan 8.190 nan 0.000 0.438 526 L N 7.258 128.079 121.223 -0.671 0.000 2.477 526 L HA 0.226 4.566 4.340 0.000 0.000 0.272 526 L C -1.992 174.738 176.870 -0.233 0.000 1.157 526 L CA -1.217 53.391 54.840 -0.387 0.000 0.889 526 L CB 0.609 42.630 42.059 -0.063 0.000 1.158 526 L HN 0.458 nan 8.230 nan 0.000 0.473 527 P HA 0.102 nan 4.420 nan 0.000 0.272 527 P C -0.839 176.437 177.300 -0.041 0.000 1.223 527 P CA -0.321 62.724 63.100 -0.092 0.000 0.784 527 P CB 0.648 32.316 31.700 -0.052 0.000 0.923 528 E N 1.240 121.421 120.200 -0.032 0.000 2.158 528 E HA 0.543 4.893 4.350 0.000 0.000 0.271 528 E C -0.503 176.092 176.600 -0.008 0.000 0.911 528 E CA -0.918 55.475 56.400 -0.011 0.000 0.767 528 E CB 1.048 30.741 29.700 -0.012 0.000 1.120 528 E HN 0.497 nan 8.360 nan 0.000 0.405 529 A N 0.000 122.820 122.820 -0.000 0.000 2.254 529 A HA 0.000 4.320 4.320 0.000 0.000 0.244 529 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 529 A CB 0.000 19.001 19.000 0.002 0.000 0.831 529 A HN 0.000 nan 8.150 nan 0.000 0.486