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 1yqw_1_R DATA FIRST_RESID 5 DATA SEQUENCE KPTPQSTFTG PIVVDPITRI EGHLRIMVEV ENGKVKDAWS SSQLFRGLEI DATA SEQUENCE ILKGRDPRDA QHFTQRACGV CTYVHALASS RCVDDAVKVS IPANARMMRN DATA SEQUENCE LVMASQYLHD HLVHFYHLHA LDWVDVTAAL KADPNKAAKL AASIAPARPG DATA SEQUENCE NSAKALKAVQ DKLKAFVESG QLGIFTNAYF LGGHKAYYLP PEVNLIATAH DATA SEQUENCE YLEALHMQVK AASAMAILGG KNPHTQFTVV GGCSNYQGLT KDPLANYLAL DATA SEQUENCE SKEVcQFVNE CYIPDLLAVA GFYKDWGGIG GTSNYLAFGE FATDDSSPSK DATA SEQUENCE HLATSQFPSG VITGRDLGKV DNVDLGAIYE DVKYSWYAPG GDGKHPYDGV DATA SEQUENCE TDPKYTKLDD KDHYSWMKAP RYKGKAMEVG PLARTFIAYA KGQPDFKKVV DATA SEQUENCE DMVLGKLSVP ATALHSTLGR TAARGIETAI VcANMEKWIK EMADSGAKDN DATA SEQUENCE TLCAKWEMPE ESKGVGLADA PRGALSHWIR IKGKKIDNFQ LVVPATWNLG DATA SEQUENCE PRGAQGDKSP VEEALIGTPI ADPKRPVEIL RTVHAFDPCI ACGVH 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.585 176.600 -0.025 0.000 0.988 5 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 5 K CB 0.000 nan 32.500 nan 0.000 1.064 6 P HA 0.308 nan 4.420 nan 0.000 0.285 6 P C -0.103 177.221 177.300 0.040 0.000 1.282 6 P CA -0.111 62.997 63.100 0.012 0.000 0.778 6 P CB -0.365 31.349 31.700 0.022 0.000 1.222 7 T N 2.082 116.683 114.554 0.078 0.000 2.867 7 T HA 0.189 4.539 4.350 -0.000 0.000 0.297 7 T C -2.094 172.705 174.700 0.165 0.000 0.989 7 T CA -0.310 61.890 62.100 0.168 0.000 1.159 7 T CB -0.560 68.382 68.868 0.124 0.000 0.928 7 T HN 0.330 nan 8.240 nan 0.000 0.538 8 P HA 0.208 nan 4.420 nan 0.000 0.268 8 P C -0.556 176.846 177.300 0.169 0.000 1.204 8 P CA -0.197 63.022 63.100 0.198 0.000 0.768 8 P CB 0.464 32.325 31.700 0.268 0.000 0.842 9 Q N 1.599 121.471 119.800 0.120 0.000 2.281 9 Q HA 0.395 4.735 4.340 -0.000 0.000 0.263 9 Q C -0.579 175.474 176.000 0.088 0.000 0.989 9 Q CA -0.533 55.331 55.803 0.102 0.000 0.852 9 Q CB 1.588 30.373 28.738 0.080 0.000 1.337 9 Q HN 0.581 nan 8.270 nan 0.000 0.418 10 S N 1.189 116.946 115.700 0.096 0.000 2.652 10 S HA 0.272 4.742 4.470 -0.000 0.000 0.267 10 S C 0.881 175.545 174.600 0.106 0.000 1.201 10 S CA 0.361 58.618 58.200 0.096 0.000 0.996 10 S CB 0.945 64.209 63.200 0.105 0.000 1.054 10 S HN 0.762 nan 8.310 nan 0.000 0.561 11 T N -2.363 112.258 114.554 0.112 0.000 3.145 11 T HA 0.258 4.608 4.350 -0.000 0.000 0.255 11 T C 0.035 174.802 174.700 0.112 0.000 1.039 11 T CA -0.541 61.613 62.100 0.090 0.000 0.928 11 T CB -0.919 67.984 68.868 0.058 0.000 1.029 11 T HN 0.493 nan 8.240 nan 0.000 0.554 12 F N 3.247 123.206 119.950 0.016 0.000 2.602 12 F HA 0.336 4.863 4.527 0.000 0.000 0.385 12 F C -0.151 175.660 175.800 0.018 0.000 1.063 12 F CA 0.492 58.501 58.000 0.016 0.000 1.233 12 F CB 0.444 39.453 39.000 0.016 0.000 1.067 12 F HN 0.004 nan 8.300 nan 0.000 0.564 13 T N 5.144 119.218 114.554 -0.799 0.000 2.840 13 T HA 0.710 5.060 4.350 -0.000 0.000 0.287 13 T C -0.108 173.980 174.700 -1.019 0.000 0.991 13 T CA -0.124 61.574 62.100 -0.671 0.000 0.964 13 T CB 1.069 69.754 68.868 -0.305 0.000 0.954 13 T HN 1.119 nan 8.240 nan 0.000 0.438 14 G N 4.250 112.611 108.800 -0.732 0.000 2.356 14 G HA2 0.351 4.311 3.960 -0.000 0.000 0.288 14 G HA3 0.351 4.311 3.960 -0.000 0.000 0.288 14 G C -3.453 171.468 174.900 0.035 0.000 1.302 14 G CA -0.943 43.932 45.100 -0.375 0.000 0.887 14 G HN 0.504 nan 8.290 nan 0.000 0.521 15 P HA 0.657 nan 4.420 nan 0.000 0.282 15 P C -0.666 176.810 177.300 0.294 0.000 1.249 15 P CA -0.300 62.922 63.100 0.204 0.000 0.806 15 P CB 1.542 33.305 31.700 0.105 0.000 0.984 16 I N 1.599 122.303 120.570 0.223 0.000 2.533 16 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 16 I C -0.453 175.734 176.117 0.117 0.000 1.056 16 I CA -1.169 60.215 61.300 0.141 0.000 1.057 16 I CB 2.537 40.592 38.000 0.091 0.000 1.240 16 I HN -0.013 nan 8.210 nan 0.000 0.423 17 V N 6.503 126.471 119.914 0.091 0.000 2.495 17 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 17 V C -0.296 175.855 176.094 0.095 0.000 1.031 17 V CA -0.709 61.647 62.300 0.093 0.000 0.871 17 V CB 2.220 34.090 31.823 0.078 0.000 0.988 17 V HN 0.399 nan 8.190 nan 0.000 0.432 18 V N 3.557 123.536 119.914 0.109 0.000 2.378 18 V HA 0.656 4.776 4.120 -0.000 0.000 0.288 18 V C -0.861 175.305 176.094 0.119 0.000 1.016 18 V CA -0.263 62.107 62.300 0.117 0.000 0.840 18 V CB 1.568 33.465 31.823 0.123 0.000 0.994 18 V HN 0.968 nan 8.190 nan 0.000 0.431 19 D N 5.334 125.804 120.400 0.116 0.000 2.419 19 D HA 0.386 5.026 4.640 -0.000 0.000 0.219 19 D C -2.571 173.796 176.300 0.112 0.000 1.349 19 D CA -0.587 53.487 54.000 0.125 0.000 0.964 19 D CB 2.292 43.171 40.800 0.132 0.000 1.463 19 D HN 0.449 nan 8.370 nan 0.000 0.573 20 P HA 0.440 nan 4.420 nan 0.000 0.286 20 P C -0.123 177.243 177.300 0.110 0.000 1.261 20 P CA -0.681 62.498 63.100 0.132 0.000 0.821 20 P CB 1.107 32.891 31.700 0.141 0.000 1.013 21 I N 3.052 123.692 120.570 0.117 0.000 2.483 21 I HA 0.025 4.195 4.170 -0.000 0.000 0.291 21 I C 1.442 177.633 176.117 0.123 0.000 1.112 21 I CA 0.359 61.718 61.300 0.098 0.000 1.350 21 I CB -0.279 37.774 38.000 0.088 0.000 1.419 21 I HN 0.511 nan 8.210 nan 0.000 0.523 22 T N 3.571 118.198 114.554 0.122 0.000 2.810 22 T HA 0.406 4.756 4.350 -0.000 0.000 0.277 22 T C 0.852 175.682 174.700 0.217 0.000 0.973 22 T CA -0.747 61.425 62.100 0.119 0.000 0.949 22 T CB 0.717 69.618 68.868 0.054 0.000 1.075 22 T HN 0.606 nan 8.240 nan 0.000 0.537 23 R N -0.182 120.379 120.500 0.103 0.000 3.516 23 R HA -0.146 4.194 4.340 -0.000 0.000 0.271 23 R C -0.009 176.308 176.300 0.029 0.000 1.098 23 R CA 0.889 56.989 56.100 -0.000 0.000 0.732 23 R CB -2.136 28.057 30.300 -0.177 0.000 1.152 23 R HN 0.784 nan 8.270 nan 0.000 0.455 24 I N -4.721 115.930 120.570 0.134 0.000 3.239 24 I HA 0.543 4.713 4.170 -0.000 0.000 0.314 24 I C -0.092 176.077 176.117 0.087 0.000 1.126 24 I CA -1.224 60.170 61.300 0.157 0.000 0.973 24 I CB 1.909 40.033 38.000 0.207 0.000 1.252 24 I HN -0.226 nan 8.210 nan 0.000 0.463 25 E N 1.838 122.093 120.200 0.091 0.000 2.259 25 E HA 0.545 4.895 4.350 -0.000 0.000 0.281 25 E C 0.120 176.717 176.600 -0.006 0.000 1.027 25 E CA 0.979 57.406 56.400 0.044 0.000 0.838 25 E CB 1.075 30.825 29.700 0.082 0.000 1.066 25 E HN 1.027 nan 8.360 nan 0.000 0.401 26 G N 4.163 112.873 108.800 -0.150 0.000 2.698 26 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.225 26 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.225 26 G C -0.928 173.735 174.900 -0.394 0.000 1.345 26 G CA -0.538 44.385 45.100 -0.296 0.000 0.871 26 G HN 0.705 nan 8.290 nan 0.000 0.540 27 H N -0.465 118.687 119.070 0.136 0.000 2.673 27 H HA 0.577 5.132 4.556 -0.000 0.000 0.293 27 H C -0.448 174.990 175.328 0.183 0.000 1.065 27 H CA -0.376 55.760 56.048 0.147 0.000 1.236 27 H CB 1.297 31.139 29.762 0.133 0.000 1.389 27 H HN 0.506 nan 8.280 nan 0.000 0.481 28 L N 3.202 124.566 121.223 0.234 0.000 2.365 28 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 28 L C -0.232 176.762 176.870 0.208 0.000 1.000 28 L CA -0.621 54.351 54.840 0.219 0.000 0.819 28 L CB 1.811 43.972 42.059 0.169 0.000 1.284 28 L HN 0.490 nan 8.230 nan 0.000 0.418 29 R N 5.602 126.236 120.500 0.223 0.000 2.387 29 R HA 0.621 4.961 4.340 -0.000 0.000 0.314 29 R C -1.533 174.878 176.300 0.185 0.000 0.958 29 R CA -0.661 55.557 56.100 0.197 0.000 0.846 29 R CB 1.019 31.451 30.300 0.220 0.000 1.147 29 R HN 0.613 nan 8.270 nan 0.000 0.447 30 I N 5.656 126.318 120.570 0.154 0.000 2.378 30 I HA 0.303 4.472 4.170 -0.000 0.000 0.291 30 I C -0.515 175.697 176.117 0.158 0.000 0.992 30 I CA -0.947 60.445 61.300 0.153 0.000 1.154 30 I CB 1.739 39.810 38.000 0.119 0.000 1.315 30 I HN 0.706 nan 8.210 nan 0.000 0.448 31 M N 7.275 126.995 119.600 0.201 0.000 2.364 31 M HA 0.594 5.074 4.480 -0.000 0.000 0.334 31 M C -0.333 176.175 176.300 0.347 0.000 1.107 31 M CA -0.734 54.695 55.300 0.215 0.000 0.988 31 M CB 2.054 34.717 32.600 0.105 0.000 1.673 31 M HN 0.359 nan 8.290 nan 0.000 0.441 32 V N -1.458 118.626 119.914 0.283 0.000 3.007 32 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 32 V C -0.958 175.312 176.094 0.293 0.000 1.120 32 V CA -0.738 61.732 62.300 0.284 0.000 0.980 32 V CB 2.280 34.203 31.823 0.167 0.000 1.033 32 V HN 0.730 nan 8.190 nan 0.000 0.429 33 E N 1.886 122.261 120.200 0.292 0.000 2.156 33 E HA 0.644 4.994 4.350 -0.000 0.000 0.279 33 E C -1.076 175.607 176.600 0.138 0.000 0.965 33 E CA -0.349 56.176 56.400 0.209 0.000 0.789 33 E CB 2.055 31.886 29.700 0.218 0.000 1.098 33 E HN 0.693 nan 8.360 nan 0.000 0.397 34 V N 2.721 122.714 119.914 0.132 0.000 2.513 34 V HA 0.357 4.477 4.120 -0.000 0.000 0.299 34 V C 0.048 176.147 176.094 0.009 0.000 1.035 34 V CA -0.721 61.654 62.300 0.125 0.000 0.889 34 V CB 1.869 33.881 31.823 0.316 0.000 0.988 34 V HN 0.577 nan 8.190 nan 0.000 0.440 35 E N 3.982 124.191 120.200 0.015 0.000 2.244 35 E HA 0.334 4.684 4.350 -0.000 0.000 0.260 35 E C -0.412 176.187 176.600 -0.001 0.000 0.884 35 E CA -0.561 55.824 56.400 -0.025 0.000 0.777 35 E CB 0.740 30.429 29.700 -0.018 0.000 1.197 35 E HN 0.728 nan 8.360 nan 0.000 0.416 36 N N 3.365 122.056 118.700 -0.016 0.000 2.721 36 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 36 N C 0.549 176.092 175.510 0.055 0.000 1.072 36 N CA 1.465 54.523 53.050 0.014 0.000 0.710 36 N CB -1.308 37.184 38.487 0.007 0.000 0.993 36 N HN 0.985 nan 8.380 nan 0.000 0.547 37 G N -1.325 107.536 108.800 0.102 0.000 2.157 37 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 37 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 37 G C -0.034 174.931 174.900 0.109 0.000 0.979 37 G CA 0.800 45.982 45.100 0.137 0.000 0.650 37 G HN 0.523 nan 8.290 nan 0.000 0.529 38 K N -0.014 120.436 120.400 0.084 0.000 2.427 38 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 38 K C 0.223 176.860 176.600 0.062 0.000 0.931 38 K CA -0.899 55.424 56.287 0.060 0.000 0.793 38 K CB 2.776 35.293 32.500 0.028 0.000 1.211 38 K HN 0.021 nan 8.250 nan 0.000 0.426 39 V N 4.530 124.480 119.914 0.060 0.000 2.493 39 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 39 V C 1.165 177.268 176.094 0.015 0.000 1.016 39 V CA 0.651 62.983 62.300 0.054 0.000 1.097 39 V CB 0.397 32.251 31.823 0.052 0.000 0.947 39 V HN 0.828 nan 8.190 nan 0.000 0.479 40 K N 2.088 122.494 120.400 0.010 0.000 2.367 40 K HA 0.328 4.648 4.320 -0.000 0.000 0.195 40 K C 0.078 176.634 176.600 -0.073 0.000 1.060 40 K CA -0.112 56.162 56.287 -0.022 0.000 1.022 40 K CB 0.814 33.310 32.500 -0.007 0.000 0.894 40 K HN 0.565 nan 8.250 nan 0.000 0.540 41 D N -0.340 120.002 120.400 -0.097 0.000 2.623 41 D HA 0.598 5.237 4.640 -0.000 0.000 0.241 41 D C -1.912 174.141 176.300 -0.411 0.000 1.241 41 D CA -0.442 53.373 54.000 -0.308 0.000 0.788 41 D CB 2.514 43.136 40.800 -0.296 0.000 1.413 41 D HN 0.202 nan 8.370 nan 0.000 0.429 42 A N 1.270 123.574 122.820 -0.861 0.000 2.574 42 A HA 0.710 5.030 4.320 -0.000 0.000 0.297 42 A C -1.822 175.231 177.584 -0.884 0.000 1.062 42 A CA -0.804 50.903 52.037 -0.550 0.000 0.686 42 A CB 1.627 20.485 19.000 -0.238 0.000 1.285 42 A HN 0.356 nan 8.150 nan 0.000 0.403 43 W N 0.901 122.113 121.300 -0.146 0.000 2.957 43 W HA 0.509 5.169 4.660 -0.001 0.000 0.336 43 W C -0.145 176.355 176.519 -0.032 0.000 1.087 43 W CA -0.575 56.629 57.345 -0.235 0.000 1.235 43 W CB 2.427 31.542 29.460 -0.575 0.000 1.399 43 W HN 0.710 nan 8.180 nan 0.000 0.480 44 S N 2.215 118.099 115.700 0.306 0.000 2.434 44 S HA 0.279 4.749 4.470 -0.000 0.000 0.318 44 S C -0.374 174.435 174.600 0.349 0.000 1.062 44 S CA -0.033 58.320 58.200 0.255 0.000 1.116 44 S CB 0.601 63.880 63.200 0.131 0.000 0.977 44 S HN 0.332 nan 8.310 nan 0.000 0.480 45 S N 4.439 120.329 115.700 0.316 0.000 2.528 45 S HA 0.431 4.901 4.470 -0.000 0.000 0.303 45 S C -0.244 174.543 174.600 0.312 0.000 1.123 45 S CA -0.582 57.810 58.200 0.320 0.000 1.138 45 S CB 0.209 63.610 63.200 0.335 0.000 0.984 45 S HN 0.669 nan 8.310 nan 0.000 0.474 46 S N 4.143 120.024 115.700 0.302 0.000 2.528 46 S HA 0.217 4.687 4.470 -0.000 0.000 0.277 46 S C 0.825 175.803 174.600 0.630 0.000 1.297 46 S CA -0.519 57.920 58.200 0.398 0.000 1.052 46 S CB 0.972 64.391 63.200 0.365 0.000 0.917 46 S HN 0.726 nan 8.310 nan 0.000 0.492 47 Q N 1.034 121.173 119.800 0.564 0.000 2.247 47 Q HA 0.300 4.640 4.340 -0.000 0.000 0.211 47 Q C -0.636 175.632 176.000 0.446 0.000 0.861 47 Q CA -0.001 56.144 55.803 0.570 0.000 0.949 47 Q CB 0.404 29.373 28.738 0.384 0.000 1.115 47 Q HN 0.553 nan 8.270 nan 0.000 0.507 48 L N -0.217 121.225 121.223 0.365 0.000 2.431 48 L HA 0.593 4.933 4.340 -0.000 0.000 0.266 48 L C -1.749 175.016 176.870 -0.175 0.000 0.978 48 L CA -0.902 53.963 54.840 0.042 0.000 0.822 48 L CB 1.847 43.973 42.059 0.113 0.000 1.310 48 L HN -0.101 nan 8.230 nan 0.000 0.409 49 F N 4.343 123.839 119.950 -0.757 0.000 2.520 49 F HA 0.633 5.160 4.527 -0.000 0.000 0.322 49 F C 0.508 176.046 175.800 -0.436 0.000 1.103 49 F CA -0.277 57.258 58.000 -0.774 0.000 0.926 49 F CB 1.884 39.884 39.000 -1.668 0.000 1.154 49 F HN 0.636 nan 8.300 nan 0.000 0.453 50 R N 2.392 122.287 120.500 -1.008 0.000 2.215 50 R HA 0.348 4.688 4.340 -0.000 0.000 0.190 50 R C 0.502 176.304 176.300 -0.830 0.000 0.968 50 R CA 0.319 56.016 56.100 -0.671 0.000 1.122 50 R CB 0.488 30.580 30.300 -0.346 0.000 1.151 50 R HN 0.945 nan 8.270 nan 0.000 0.582 51 G N 1.379 109.483 108.800 -1.159 0.000 2.207 51 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 51 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 51 G C 0.526 175.313 174.900 -0.188 0.000 1.053 51 G CA -0.075 44.626 45.100 -0.664 0.000 0.764 51 G HN 0.123 nan 8.290 nan 0.000 0.495 52 L N -0.578 120.550 121.223 -0.158 0.000 2.081 52 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 52 L C 2.760 179.604 176.870 -0.043 0.000 1.080 52 L CA 2.244 57.047 54.840 -0.062 0.000 0.754 52 L CB -0.415 41.619 42.059 -0.041 0.000 0.893 52 L HN 0.494 nan 8.230 nan 0.000 0.433 53 E N 0.347 120.574 120.200 0.046 0.000 2.110 53 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 53 E C 2.243 178.879 176.600 0.060 0.000 0.988 53 E CA 1.167 57.621 56.400 0.090 0.000 0.804 53 E CB -0.088 29.719 29.700 0.178 0.000 0.745 53 E HN 0.506 nan 8.360 nan 0.000 0.458 54 I N 0.757 121.373 120.570 0.076 0.000 2.202 54 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 54 I C 2.311 178.426 176.117 -0.004 0.000 1.091 54 I CA 1.017 62.359 61.300 0.070 0.000 1.368 54 I CB -0.270 37.809 38.000 0.131 0.000 1.058 54 I HN 0.088 nan 8.210 nan 0.000 0.410 55 I N 0.675 121.220 120.570 -0.043 0.000 2.335 55 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 55 I C 2.380 178.342 176.117 -0.258 0.000 1.129 55 I CA 1.444 62.679 61.300 -0.109 0.000 1.402 55 I CB -0.238 37.719 38.000 -0.071 0.000 1.069 55 I HN 0.233 nan 8.210 nan 0.000 0.424 56 L N 0.412 121.465 121.223 -0.283 0.000 2.291 56 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 56 L C 1.337 178.083 176.870 -0.207 0.000 1.120 56 L CA 0.397 55.007 54.840 -0.384 0.000 0.799 56 L CB -0.324 41.504 42.059 -0.385 0.000 0.925 56 L HN 0.124 nan 8.230 nan 0.000 0.446 57 K N 0.383 120.725 120.400 -0.097 0.000 2.472 57 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 57 K C 1.086 177.659 176.600 -0.045 0.000 1.028 57 K CA 0.894 57.162 56.287 -0.032 0.000 1.045 57 K CB 0.238 32.740 32.500 0.003 0.000 0.902 57 K HN 0.229 nan 8.250 nan 0.000 0.478 58 G N 3.299 112.086 108.800 -0.020 0.000 2.179 58 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 58 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 58 G C 0.094 174.977 174.900 -0.028 0.000 0.977 58 G CA 0.213 45.304 45.100 -0.015 0.000 0.641 58 G HN 0.632 nan 8.290 nan 0.000 0.533 59 R N 0.266 120.725 120.500 -0.069 0.000 2.546 59 R HA 0.427 4.767 4.340 -0.000 0.000 0.266 59 R C -0.253 176.031 176.300 -0.026 0.000 1.086 59 R CA -0.588 55.465 56.100 -0.079 0.000 1.160 59 R CB 0.385 30.558 30.300 -0.211 0.000 1.138 59 R HN 0.173 nan 8.270 nan 0.000 0.567 60 D N 1.388 121.793 120.400 0.009 0.000 2.401 60 D HA 0.022 4.662 4.640 -0.000 0.000 0.254 60 D C -1.643 174.688 176.300 0.051 0.000 1.192 60 D CA -1.854 52.178 54.000 0.055 0.000 0.885 60 D CB 1.195 42.047 40.800 0.086 0.000 1.147 60 D HN 0.127 nan 8.370 nan 0.000 0.478 61 P HA -0.129 nan 4.420 nan 0.000 0.218 61 P C 1.045 178.375 177.300 0.051 0.000 1.146 61 P CA 1.130 64.273 63.100 0.072 0.000 0.813 61 P CB 0.203 31.963 31.700 0.100 0.000 0.778 62 R N -0.797 119.757 120.500 0.091 0.000 2.148 62 R HA -0.077 4.262 4.340 -0.000 0.000 0.227 62 R C 1.350 177.726 176.300 0.127 0.000 1.103 62 R CA 1.076 57.234 56.100 0.096 0.000 0.983 62 R CB -0.559 29.855 30.300 0.190 0.000 0.874 62 R HN 0.225 nan 8.270 nan 0.000 0.451 63 D N 0.546 121.038 120.400 0.153 0.000 2.317 63 D HA 0.009 4.649 4.640 -0.000 0.000 0.211 63 D C 1.704 178.138 176.300 0.224 0.000 0.966 63 D CA 0.759 54.925 54.000 0.277 0.000 0.876 63 D CB -0.019 40.962 40.800 0.300 0.000 0.927 63 D HN 0.180 nan 8.370 nan 0.000 0.519 64 A N 1.574 124.390 122.820 -0.007 0.000 1.892 64 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 64 A C 2.157 179.654 177.584 -0.146 0.000 1.188 64 A CA 2.329 54.238 52.037 -0.213 0.000 0.631 64 A CB -0.907 17.848 19.000 -0.408 0.000 0.822 64 A HN 0.424 nan 8.150 nan 0.000 0.447 65 Q N -1.526 118.165 119.800 -0.180 0.000 2.181 65 Q HA -0.233 4.107 4.340 -0.000 0.000 0.205 65 Q C 1.749 177.590 176.000 -0.265 0.000 0.980 65 Q CA 1.767 57.426 55.803 -0.241 0.000 0.862 65 Q CB -0.627 27.888 28.738 -0.372 0.000 0.905 65 Q HN 0.794 nan 8.270 nan 0.000 0.429 66 H N -0.757 118.312 119.070 -0.002 0.000 2.436 66 H HA 0.008 4.564 4.556 -0.000 0.000 0.294 66 H C 1.536 176.767 175.328 -0.161 0.000 1.048 66 H CA 1.069 57.065 56.048 -0.087 0.000 1.353 66 H CB -0.145 29.553 29.762 -0.108 0.000 1.414 66 H HN 0.308 nan 8.280 nan 0.000 0.536 67 F N 1.301 121.216 119.950 -0.058 0.000 2.128 67 F HA -0.162 4.365 4.527 -0.000 0.000 0.295 67 F C 2.938 178.644 175.800 -0.157 0.000 1.100 67 F CA 1.708 59.638 58.000 -0.116 0.000 1.260 67 F CB -0.595 38.313 39.000 -0.153 0.000 1.009 67 F HN 0.179 nan 8.300 nan 0.000 0.476 68 T N -2.143 112.424 114.554 0.023 0.000 2.867 68 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 68 T C 1.869 176.556 174.700 -0.022 0.000 1.057 68 T CA 1.291 63.367 62.100 -0.039 0.000 1.136 68 T CB -0.662 68.220 68.868 0.022 0.000 0.874 68 T HN 0.361 nan 8.240 nan 0.000 0.466 69 Q N 0.571 120.364 119.800 -0.012 0.000 2.197 69 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 69 Q C 1.916 177.846 176.000 -0.116 0.000 0.984 69 Q CA 1.240 57.034 55.803 -0.016 0.000 0.869 69 Q CB -0.071 28.611 28.738 -0.094 0.000 0.906 69 Q HN 0.344 nan 8.270 nan 0.000 0.426 70 R N -0.475 119.905 120.500 -0.200 0.000 2.319 70 R HA 0.136 4.476 4.340 -0.000 0.000 0.204 70 R C 1.573 177.850 176.300 -0.038 0.000 0.954 70 R CA 0.660 56.680 56.100 -0.133 0.000 1.066 70 R CB -0.386 29.827 30.300 -0.146 0.000 0.991 70 R HN 0.327 nan 8.270 nan 0.000 0.486 71 A N -0.659 122.089 122.820 -0.120 0.000 1.978 71 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 71 A C 0.799 178.372 177.584 -0.017 0.000 1.170 71 A CA 1.239 53.175 52.037 -0.168 0.000 0.636 71 A CB -0.101 18.551 19.000 -0.581 0.000 0.810 71 A HN 0.401 nan 8.150 nan 0.000 0.448 72 C N -3.651 115.710 119.300 0.102 0.000 3.146 72 C HA 0.544 5.004 4.460 -0.000 0.000 0.405 72 C C 1.152 176.326 174.990 0.306 0.000 1.012 72 C CA -0.260 58.879 59.018 0.202 0.000 1.217 72 C CB 0.881 28.761 27.740 0.233 0.000 1.599 72 C HN 0.548 nan 8.230 nan 0.000 0.567 73 G N 2.592 111.513 108.800 0.203 0.000 3.126 73 G HA2 0.234 4.194 3.960 -0.000 0.000 0.224 73 G HA3 0.234 4.194 3.960 -0.000 0.000 0.224 73 G C 0.951 175.874 174.900 0.039 0.000 1.142 73 G CA 0.986 46.105 45.100 0.032 0.000 0.759 73 G HN 0.705 nan 8.290 nan 0.000 0.550 74 V N 1.230 121.213 119.914 0.114 0.000 2.300 74 V HA -0.084 4.035 4.120 -0.000 0.000 0.241 74 V C 2.345 178.539 176.094 0.167 0.000 1.034 74 V CA 1.546 63.927 62.300 0.134 0.000 1.021 74 V CB -0.458 31.447 31.823 0.136 0.000 0.662 74 V HN 0.587 nan 8.190 nan 0.000 0.458 75 C N 1.113 120.523 119.300 0.184 0.000 2.882 75 C HA 0.395 4.855 4.460 -0.000 0.000 0.492 75 C C 1.166 176.297 174.990 0.236 0.000 1.279 75 C CA -1.045 58.085 59.018 0.186 0.000 1.551 75 C CB -2.447 25.384 27.740 0.151 0.000 2.037 75 C HN 0.448 nan 8.230 nan 0.000 0.625 76 T N -0.155 114.540 114.554 0.234 0.000 2.788 76 T HA 0.134 4.484 4.350 -0.000 0.000 0.333 76 T C 0.575 175.492 174.700 0.362 0.000 1.090 76 T CA 1.787 64.072 62.100 0.309 0.000 1.094 76 T CB 0.093 69.073 68.868 0.187 0.000 0.999 76 T HN 1.369 nan 8.240 nan 0.000 0.549 77 Y N 1.122 121.558 120.300 0.227 0.000 2.760 77 Y HA -0.395 4.155 4.550 -0.000 0.000 0.484 77 Y C 1.706 177.663 175.900 0.096 0.000 1.172 77 Y CA 3.489 61.690 58.100 0.169 0.000 2.808 77 Y CB -2.134 36.429 38.460 0.172 0.000 0.948 77 Y HN 0.529 nan 8.280 nan 0.000 0.551 78 V N -0.806 119.018 119.914 -0.150 0.000 2.380 78 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 78 V C 2.214 178.024 176.094 -0.474 0.000 1.063 78 V CA 2.649 64.701 62.300 -0.414 0.000 1.055 78 V CB -0.950 30.728 31.823 -0.242 0.000 0.657 78 V HN 0.714 nan 8.190 nan 0.000 0.455 79 H N 0.719 119.700 119.070 -0.149 0.000 2.436 79 H HA 0.217 4.772 4.556 -0.000 0.000 0.294 79 H C 2.519 177.750 175.328 -0.162 0.000 1.048 79 H CA 1.594 57.587 56.048 -0.092 0.000 1.353 79 H CB -0.121 29.719 29.762 0.131 0.000 1.414 79 H HN 0.605 nan 8.280 nan 0.000 0.536 80 A N 1.296 124.067 122.820 -0.081 0.000 1.930 80 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 80 A C 2.458 179.861 177.584 -0.302 0.000 1.175 80 A CA 0.983 52.926 52.037 -0.157 0.000 0.627 80 A CB -0.611 18.337 19.000 -0.086 0.000 0.815 80 A HN 0.259 nan 8.150 nan 0.000 0.443 81 L N -0.119 120.791 121.223 -0.521 0.000 1.994 81 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 81 L C 2.667 179.269 176.870 -0.447 0.000 1.071 81 L CA 2.350 56.858 54.840 -0.553 0.000 0.745 81 L CB -0.909 40.650 42.059 -0.833 0.000 0.892 81 L HN 0.322 nan 8.230 nan 0.000 0.431 82 A N -1.632 120.859 122.820 -0.547 0.000 1.933 82 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 82 A C 2.397 179.686 177.584 -0.491 0.000 1.175 82 A CA 1.932 53.576 52.037 -0.655 0.000 0.628 82 A CB -0.939 17.434 19.000 -1.045 0.000 0.814 82 A HN 0.532 nan 8.150 nan 0.000 0.444 83 S N 0.031 115.559 115.700 -0.286 0.000 2.368 83 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 83 S C 2.320 176.901 174.600 -0.032 0.000 1.029 83 S CA 1.441 59.740 58.200 0.164 0.000 0.988 83 S CB -0.269 63.080 63.200 0.249 0.000 0.838 83 S HN 0.650 nan 8.310 nan 0.000 0.462 84 S N 1.428 117.027 115.700 -0.168 0.000 2.368 84 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 84 S C 1.925 176.396 174.600 -0.214 0.000 1.030 84 S CA 0.936 59.010 58.200 -0.210 0.000 0.999 84 S CB -0.198 62.849 63.200 -0.254 0.000 0.844 84 S HN 0.440 nan 8.310 nan 0.000 0.459 85 R N 0.190 120.547 120.500 -0.238 0.000 2.081 85 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 85 R C 2.714 178.882 176.300 -0.220 0.000 1.131 85 R CA 1.386 57.341 56.100 -0.241 0.000 0.960 85 R CB -0.949 29.171 30.300 -0.301 0.000 0.856 85 R HN 0.503 nan 8.270 nan 0.000 0.436 86 C N 0.391 119.569 119.300 -0.204 0.000 2.436 86 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 86 C C 2.617 177.544 174.990 -0.105 0.000 1.241 86 C CA 0.789 59.707 59.018 -0.167 0.000 1.721 86 C CB -0.722 26.952 27.740 -0.111 0.000 2.043 86 C HN 0.290 nan 8.230 nan 0.000 0.472 87 V N 1.350 121.216 119.914 -0.079 0.000 2.453 87 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 87 V C 2.307 178.291 176.094 -0.184 0.000 1.048 87 V CA 2.375 64.616 62.300 -0.099 0.000 1.049 87 V CB -0.802 30.955 31.823 -0.110 0.000 0.672 87 V HN 0.510 nan 8.190 nan 0.000 0.457 88 D N 0.221 120.488 120.400 -0.222 0.000 2.116 88 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 88 D C 1.933 178.149 176.300 -0.139 0.000 0.998 88 D CA 1.906 55.773 54.000 -0.222 0.000 0.836 88 D CB -0.350 40.330 40.800 -0.201 0.000 0.951 88 D HN 0.493 nan 8.370 nan 0.000 0.449 89 D N 0.074 120.401 120.400 -0.122 0.000 2.097 89 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 89 D C 1.931 178.203 176.300 -0.046 0.000 0.989 89 D CA 1.685 55.636 54.000 -0.082 0.000 0.827 89 D CB -0.187 40.553 40.800 -0.100 0.000 0.966 89 D HN 0.106 nan 8.370 nan 0.000 0.456 90 A N 0.063 122.858 122.820 -0.042 0.000 1.908 90 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 90 A C 2.354 179.942 177.584 0.007 0.000 1.181 90 A CA 2.192 54.224 52.037 -0.007 0.000 0.627 90 A CB -0.849 18.156 19.000 0.008 0.000 0.818 90 A HN 0.400 nan 8.150 nan 0.000 0.445 91 V N -4.123 115.787 119.914 -0.008 0.000 3.649 91 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 91 V C 0.507 176.637 176.094 0.061 0.000 1.281 91 V CA 0.646 62.981 62.300 0.058 0.000 1.143 91 V CB -1.120 30.763 31.823 0.100 0.000 0.892 91 V HN 0.526 nan 8.190 nan 0.000 0.441 92 K N -0.418 119.990 120.400 0.015 0.000 3.150 92 K HA -0.141 4.179 4.320 -0.000 0.000 0.267 92 K C -0.245 176.373 176.600 0.031 0.000 1.028 92 K CA 0.772 57.069 56.287 0.017 0.000 0.753 92 K CB -1.746 30.771 32.500 0.028 0.000 1.288 92 K HN 0.545 nan 8.250 nan 0.000 0.473 93 V N 0.508 120.427 119.914 0.009 0.000 2.483 93 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 93 V C -0.321 175.765 176.094 -0.012 0.000 1.035 93 V CA -0.355 61.960 62.300 0.025 0.000 0.896 93 V CB 1.968 33.816 31.823 0.042 0.000 0.986 93 V HN 0.320 nan 8.190 nan 0.000 0.447 94 S N 7.015 122.719 115.700 0.006 0.000 2.429 94 S HA 0.507 4.977 4.470 -0.000 0.000 0.302 94 S C -0.151 174.446 174.600 -0.005 0.000 1.115 94 S CA -0.831 57.365 58.200 -0.006 0.000 1.095 94 S CB 0.347 63.550 63.200 0.004 0.000 0.987 94 S HN 0.816 nan 8.310 nan 0.000 0.474 95 I N 3.165 123.720 120.570 -0.026 0.000 2.696 95 I HA 0.481 4.650 4.170 -0.000 0.000 0.284 95 I C -2.423 173.690 176.117 -0.006 0.000 1.129 95 I CA -1.969 59.317 61.300 -0.024 0.000 1.410 95 I CB -0.024 37.945 38.000 -0.053 0.000 1.399 95 I HN 0.341 nan 8.210 nan 0.000 0.579 96 P HA 0.091 nan 4.420 nan 0.000 0.270 96 P C 0.425 177.728 177.300 0.005 0.000 1.223 96 P CA -0.086 63.023 63.100 0.014 0.000 0.785 96 P CB 0.856 32.572 31.700 0.027 0.000 0.923 97 A N 2.499 125.326 122.820 0.011 0.000 1.903 97 A HA -0.282 4.037 4.320 -0.000 0.000 0.219 97 A C 1.928 179.514 177.584 0.003 0.000 1.191 97 A CA 2.030 54.072 52.037 0.008 0.000 0.638 97 A CB -1.333 17.677 19.000 0.016 0.000 0.823 97 A HN 0.559 nan 8.150 nan 0.000 0.451 98 N N 0.240 118.946 118.700 0.009 0.000 2.149 98 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 98 N C 1.802 177.306 175.510 -0.010 0.000 1.019 98 N CA 1.581 54.633 53.050 0.002 0.000 0.857 98 N CB -0.550 37.944 38.487 0.012 0.000 0.997 98 N HN 0.524 nan 8.380 nan 0.000 0.426 99 A N 1.077 123.889 122.820 -0.014 0.000 1.968 99 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 99 A C 2.258 179.835 177.584 -0.012 0.000 1.169 99 A CA 0.920 52.946 52.037 -0.019 0.000 0.638 99 A CB -0.355 18.622 19.000 -0.039 0.000 0.812 99 A HN 0.228 nan 8.150 nan 0.000 0.446 100 R N -0.636 119.852 120.500 -0.020 0.000 2.073 100 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 100 R C 2.061 178.337 176.300 -0.040 0.000 1.134 100 R CA 1.932 58.015 56.100 -0.029 0.000 0.952 100 R CB -0.335 29.947 30.300 -0.029 0.000 0.850 100 R HN 0.530 nan 8.270 nan 0.000 0.433 101 M N -0.006 119.570 119.600 -0.040 0.000 2.086 101 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 101 M C 2.535 178.802 176.300 -0.056 0.000 1.067 101 M CA 1.795 57.058 55.300 -0.063 0.000 1.116 101 M CB -0.228 32.354 32.600 -0.030 0.000 1.348 101 M HN 0.267 nan 8.290 nan 0.000 0.407 102 M N -0.046 119.541 119.600 -0.022 0.000 2.117 102 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 102 M C 2.208 178.549 176.300 0.068 0.000 1.065 102 M CA 1.803 57.096 55.300 -0.013 0.000 1.114 102 M CB -0.083 32.533 32.600 0.027 0.000 1.361 102 M HN 0.110 nan 8.290 nan 0.000 0.408 103 R N -0.050 120.535 120.500 0.142 0.000 2.081 103 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 103 R C 1.737 178.140 176.300 0.172 0.000 1.131 103 R CA 1.710 57.960 56.100 0.250 0.000 0.960 103 R CB -0.525 29.861 30.300 0.144 0.000 0.856 103 R HN 0.456 nan 8.270 nan 0.000 0.436 104 N N 0.610 119.321 118.700 0.017 0.000 2.270 104 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 104 N C 1.759 177.246 175.510 -0.038 0.000 1.016 104 N CA 0.884 53.900 53.050 -0.057 0.000 0.870 104 N CB -0.107 38.268 38.487 -0.187 0.000 0.979 104 N HN 0.169 nan 8.380 nan 0.000 0.431 105 L N 0.040 121.225 121.223 -0.064 0.000 2.093 105 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 105 L C 1.975 178.885 176.870 0.068 0.000 1.085 105 L CA 0.578 55.426 54.840 0.014 0.000 0.755 105 L CB -0.167 41.916 42.059 0.040 0.000 0.904 105 L HN -0.025 nan 8.230 nan 0.000 0.435 106 V N -0.518 119.358 119.914 -0.063 0.000 2.407 106 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 106 V C 2.413 178.494 176.094 -0.022 0.000 1.055 106 V CA 1.805 63.976 62.300 -0.215 0.000 1.049 106 V CB -0.362 31.059 31.823 -0.669 0.000 0.662 106 V HN 0.448 nan 8.190 nan 0.000 0.455 107 M N 0.981 120.708 119.600 0.212 0.000 2.117 107 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 107 M C 2.047 178.562 176.300 0.360 0.000 1.065 107 M CA 2.220 57.741 55.300 0.368 0.000 1.114 107 M CB -0.753 31.953 32.600 0.178 0.000 1.361 107 M HN 0.245 nan 8.290 nan 0.000 0.408 108 A N -1.081 121.934 122.820 0.325 0.000 1.877 108 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 108 A C 2.270 179.996 177.584 0.237 0.000 1.186 108 A CA 2.283 54.459 52.037 0.232 0.000 0.620 108 A CB -1.273 17.797 19.000 0.117 0.000 0.822 108 A HN 0.582 nan 8.150 nan 0.000 0.443 109 S N -0.631 115.192 115.700 0.205 0.000 2.370 109 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 109 S C 2.152 176.877 174.600 0.208 0.000 1.033 109 S CA 1.777 60.080 58.200 0.172 0.000 1.011 109 S CB -0.319 62.974 63.200 0.156 0.000 0.852 109 S HN 0.702 nan 8.310 nan 0.000 0.457 110 Q N 0.377 120.322 119.800 0.241 0.000 2.050 110 Q HA -0.118 4.221 4.340 -0.000 0.000 0.202 110 Q C 1.656 177.826 176.000 0.283 0.000 0.980 110 Q CA 1.711 57.677 55.803 0.271 0.000 0.840 110 Q CB -0.670 28.264 28.738 0.326 0.000 0.898 110 Q HN 0.570 nan 8.270 nan 0.000 0.424 111 Y N 0.186 120.545 120.300 0.098 0.000 2.165 111 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 111 Y C 2.010 177.870 175.900 -0.068 0.000 1.155 111 Y CA 1.445 59.502 58.100 -0.072 0.000 1.164 111 Y CB -0.261 38.260 38.460 0.102 0.000 0.978 111 Y HN 0.133 nan 8.280 nan 0.000 0.513 112 L N -1.450 119.930 121.223 0.263 0.000 2.027 112 L HA -0.251 4.088 4.340 -0.000 0.000 0.206 112 L C 2.602 179.588 176.870 0.193 0.000 1.074 112 L CA 1.760 56.735 54.840 0.224 0.000 0.745 112 L CB -0.865 41.306 42.059 0.187 0.000 0.898 112 L HN 0.354 nan 8.230 nan 0.000 0.433 113 H N 0.043 119.182 119.070 0.116 0.000 2.353 113 H HA -0.218 4.338 4.556 -0.000 0.000 0.300 113 H C 1.823 177.218 175.328 0.113 0.000 1.090 113 H CA 2.068 58.175 56.048 0.099 0.000 1.327 113 H CB 0.161 29.970 29.762 0.077 0.000 1.383 113 H HN 0.308 nan 8.280 nan 0.000 0.508 114 D N -0.219 120.253 120.400 0.119 0.000 2.084 114 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 114 D C 2.097 178.489 176.300 0.152 0.000 0.985 114 D CA 0.967 55.028 54.000 0.102 0.000 0.826 114 D CB -0.220 40.618 40.800 0.062 0.000 0.978 114 D HN 0.447 nan 8.370 nan 0.000 0.456 115 H N -0.014 119.121 119.070 0.108 0.000 2.387 115 H HA -0.058 4.498 4.556 0.000 0.000 0.299 115 H C 2.053 177.374 175.328 -0.011 0.000 1.090 115 H CA 0.441 56.563 56.048 0.125 0.000 1.332 115 H CB -0.569 29.331 29.762 0.230 0.000 1.386 115 H HN 0.155 nan 8.280 nan 0.000 0.516 116 L N 0.145 121.403 121.223 0.059 0.000 2.017 116 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 116 L C 2.430 179.283 176.870 -0.028 0.000 1.073 116 L CA 1.122 55.920 54.840 -0.070 0.000 0.745 116 L CB -0.660 41.430 42.059 0.052 0.000 0.894 116 L HN 0.021 nan 8.230 nan 0.000 0.432 117 V N -0.688 119.198 119.914 -0.045 0.000 2.343 117 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 117 V C 2.560 178.675 176.094 0.036 0.000 1.051 117 V CA 1.921 64.234 62.300 0.022 0.000 1.036 117 V CB -0.953 30.860 31.823 -0.016 0.000 0.654 117 V HN 0.632 nan 8.190 nan 0.000 0.451 118 H N -0.624 118.459 119.070 0.022 0.000 2.290 118 H HA -0.242 4.314 4.556 -0.000 0.000 0.298 118 H C 2.317 177.659 175.328 0.023 0.000 1.087 118 H CA 2.559 58.633 56.048 0.044 0.000 1.291 118 H CB -0.243 29.578 29.762 0.098 0.000 1.369 118 H HN 0.412 nan 8.280 nan 0.000 0.492 119 F N 0.745 120.592 119.950 -0.172 0.000 2.069 119 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 119 F C 2.073 177.638 175.800 -0.393 0.000 1.113 119 F CA 1.851 59.665 58.000 -0.309 0.000 1.214 119 F CB -0.883 37.764 39.000 -0.589 0.000 0.978 119 F HN 0.127 nan 8.300 nan 0.000 0.474 120 Y N -0.992 119.118 120.300 -0.316 0.000 2.176 120 Y HA -0.133 4.418 4.550 0.000 0.000 0.291 120 Y C 2.521 178.206 175.900 -0.359 0.000 1.122 120 Y CA 2.056 59.894 58.100 -0.436 0.000 1.128 120 Y CB -0.624 37.480 38.460 -0.593 0.000 1.005 120 Y HN 0.129 nan 8.280 nan 0.000 0.509 121 H N -1.499 117.565 119.070 -0.010 0.000 2.562 121 H HA 0.136 4.692 4.556 -0.000 0.000 0.267 121 H C 1.556 176.867 175.328 -0.028 0.000 0.959 121 H CA 0.609 56.622 56.048 -0.057 0.000 1.204 121 H CB 0.319 29.968 29.762 -0.189 0.000 1.430 121 H HN 0.225 nan 8.280 nan 0.000 0.545 122 L N -1.356 119.812 121.223 -0.093 0.000 2.349 122 L HA 0.080 4.419 4.340 -0.000 0.000 0.200 122 L C 2.028 178.653 176.870 -0.409 0.000 1.064 122 L CA 0.675 55.356 54.840 -0.265 0.000 0.821 122 L CB -0.152 41.724 42.059 -0.305 0.000 1.027 122 L HN 0.346 nan 8.230 nan 0.000 0.476 123 H N -0.092 118.635 119.070 -0.573 0.000 2.451 123 H HA 0.102 4.657 4.556 -0.000 0.000 0.294 123 H C 2.260 177.471 175.328 -0.194 0.000 1.028 123 H CA 0.724 56.523 56.048 -0.414 0.000 1.349 123 H CB 0.612 30.139 29.762 -0.392 0.000 1.444 123 H HN 0.259 nan 8.280 nan 0.000 0.538 124 A N 1.179 123.847 122.820 -0.252 0.000 1.940 124 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 124 A C 2.225 179.797 177.584 -0.019 0.000 1.176 124 A CA 1.069 52.954 52.037 -0.253 0.000 0.631 124 A CB -0.778 18.015 19.000 -0.345 0.000 0.814 124 A HN 0.423 nan 8.150 nan 0.000 0.446 125 L N -0.376 120.881 121.223 0.056 0.000 2.456 125 L HA -0.132 4.208 4.340 -0.000 0.000 0.224 125 L C 1.223 178.213 176.870 0.199 0.000 1.148 125 L CA 0.715 55.667 54.840 0.187 0.000 0.825 125 L CB -0.535 41.698 42.059 0.290 0.000 0.937 125 L HN 0.303 nan 8.230 nan 0.000 0.450 126 D N -0.900 119.444 120.400 -0.093 0.000 2.277 126 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 126 D C 1.566 177.241 176.300 -1.041 0.000 0.962 126 D CA 1.154 54.843 54.000 -0.518 0.000 0.865 126 D CB 0.058 40.346 40.800 -0.854 0.000 0.939 126 D HN 0.422 nan 8.370 nan 0.000 0.510 127 W N -0.171 120.850 121.300 -0.466 0.000 2.904 127 W HA 0.234 4.894 4.660 -0.000 0.000 0.265 127 W C 0.139 176.563 176.519 -0.157 0.000 1.138 127 W CA -0.168 56.806 57.345 -0.618 0.000 1.455 127 W CB 0.484 29.535 29.460 -0.681 0.000 0.924 127 W HN -0.374 nan 8.180 nan 0.000 0.619 128 V N 2.486 122.491 119.914 0.151 0.000 2.370 128 V HA 0.161 4.281 4.120 -0.000 0.000 0.283 128 V C -0.538 175.434 176.094 -0.204 0.000 1.023 128 V CA -0.583 61.735 62.300 0.031 0.000 0.857 128 V CB 1.260 33.044 31.823 -0.065 0.000 0.985 128 V HN -0.136 nan 8.190 nan 0.000 0.443 129 D N 4.330 124.514 120.400 -0.360 0.000 2.393 129 D HA 0.186 4.826 4.640 -0.000 0.000 0.232 129 D C 0.861 176.594 176.300 -0.944 0.000 1.192 129 D CA -0.073 53.299 54.000 -1.047 0.000 0.882 129 D CB 1.770 42.228 40.800 -0.571 0.000 1.038 129 D HN 0.226 nan 8.370 nan 0.000 0.499 130 V N 3.506 122.617 119.914 -1.338 0.000 2.407 130 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 130 V C 2.492 178.288 176.094 -0.496 0.000 1.055 130 V CA 2.398 64.235 62.300 -0.770 0.000 1.049 130 V CB -0.777 30.526 31.823 -0.867 0.000 0.662 130 V HN 0.739 nan 8.190 nan 0.000 0.455 131 T N -1.097 113.216 114.554 -0.403 0.000 2.867 131 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 131 T C 1.905 176.513 174.700 -0.155 0.000 1.057 131 T CA 1.180 63.182 62.100 -0.165 0.000 1.136 131 T CB -0.393 68.475 68.868 -0.001 0.000 0.874 131 T HN 0.461 nan 8.240 nan 0.000 0.466 132 A N 1.690 124.385 122.820 -0.208 0.000 2.015 132 A HA 0.425 4.744 4.320 -0.000 0.000 0.219 132 A C 2.737 180.238 177.584 -0.138 0.000 1.163 132 A CA 1.351 53.300 52.037 -0.146 0.000 0.646 132 A CB -1.199 17.713 19.000 -0.146 0.000 0.806 132 A HN 0.675 nan 8.150 nan 0.000 0.448 133 A N 0.004 122.716 122.820 -0.180 0.000 2.032 133 A HA -0.105 4.215 4.320 -0.000 0.000 0.221 133 A C 2.010 179.534 177.584 -0.100 0.000 1.165 133 A CA 1.489 53.440 52.037 -0.145 0.000 0.645 133 A CB -0.583 18.312 19.000 -0.175 0.000 0.807 133 A HN 0.511 nan 8.150 nan 0.000 0.453 134 L N -1.399 119.769 121.223 -0.091 0.000 2.275 134 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 134 L C 2.113 178.958 176.870 -0.042 0.000 1.119 134 L CA 1.320 56.128 54.840 -0.054 0.000 0.790 134 L CB -0.258 41.777 42.059 -0.040 0.000 0.919 134 L HN 0.343 nan 8.230 nan 0.000 0.443 135 K N 0.188 120.559 120.400 -0.048 0.000 2.400 135 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 135 K C 0.906 177.485 176.600 -0.034 0.000 1.033 135 K CA 0.052 56.318 56.287 -0.035 0.000 1.021 135 K CB 0.126 32.605 32.500 -0.035 0.000 0.808 135 K HN 0.172 nan 8.250 nan 0.000 0.505 136 A N 1.969 124.763 122.820 -0.044 0.000 2.445 136 A HA 0.024 4.344 4.320 -0.000 0.000 0.242 136 A C -0.596 176.972 177.584 -0.028 0.000 1.075 136 A CA -0.243 51.770 52.037 -0.040 0.000 0.777 136 A CB 0.186 19.155 19.000 -0.052 0.000 1.013 136 A HN 0.220 nan 8.150 nan 0.000 0.493 137 D N 1.737 122.124 120.400 -0.022 0.000 2.313 137 D HA 0.430 5.070 4.640 -0.000 0.000 0.239 137 D C -1.830 174.461 176.300 -0.015 0.000 1.142 137 D CA -1.620 52.371 54.000 -0.015 0.000 0.847 137 D CB 1.189 41.983 40.800 -0.009 0.000 1.082 137 D HN 0.126 nan 8.370 nan 0.000 0.480 138 P HA -0.121 nan 4.420 nan 0.000 0.216 138 P C 0.883 178.179 177.300 -0.008 0.000 1.150 138 P CA 0.734 63.826 63.100 -0.013 0.000 0.837 138 P CB 0.233 31.927 31.700 -0.010 0.000 0.786 139 N N -0.308 118.389 118.700 -0.005 0.000 2.084 139 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 139 N C 1.525 177.035 175.510 -0.000 0.000 1.030 139 N CA 1.246 54.296 53.050 -0.001 0.000 0.849 139 N CB -0.390 38.097 38.487 -0.000 0.000 1.012 139 N HN 0.235 nan 8.380 nan 0.000 0.423 140 K N 0.820 121.219 120.400 -0.002 0.000 2.057 140 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 140 K C 2.086 178.687 176.600 0.001 0.000 1.049 140 K CA 1.146 57.434 56.287 0.001 0.000 0.931 140 K CB -0.091 32.409 32.500 -0.000 0.000 0.714 140 K HN 0.113 nan 8.250 nan 0.000 0.440 141 A N 1.506 124.322 122.820 -0.006 0.000 1.902 141 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 141 A C 2.370 179.953 177.584 -0.001 0.000 1.181 141 A CA 1.787 53.818 52.037 -0.010 0.000 0.623 141 A CB -0.664 18.320 19.000 -0.026 0.000 0.818 141 A HN 0.328 nan 8.150 nan 0.000 0.443 142 A N 0.090 122.910 122.820 0.001 0.000 1.902 142 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 142 A C 2.112 179.704 177.584 0.013 0.000 1.181 142 A CA 1.814 53.856 52.037 0.009 0.000 0.623 142 A CB -0.435 18.570 19.000 0.008 0.000 0.818 142 A HN 0.567 nan 8.150 nan 0.000 0.443 143 K N -0.829 119.578 120.400 0.011 0.000 2.026 143 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 143 K C 1.930 178.540 176.600 0.017 0.000 1.048 143 K CA 1.311 57.605 56.287 0.012 0.000 0.929 143 K CB -0.481 32.025 32.500 0.010 0.000 0.713 143 K HN 0.372 nan 8.250 nan 0.000 0.439 144 L N 1.599 122.835 121.223 0.021 0.000 2.042 144 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 144 L C 2.262 179.153 176.870 0.035 0.000 1.076 144 L CA 1.946 56.804 54.840 0.032 0.000 0.749 144 L CB -0.819 41.263 42.059 0.039 0.000 0.893 144 L HN 0.165 nan 8.230 nan 0.000 0.432 145 A N -0.645 122.195 122.820 0.033 0.000 1.933 145 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 145 A C 2.423 180.030 177.584 0.039 0.000 1.175 145 A CA 1.634 53.699 52.037 0.046 0.000 0.628 145 A CB -1.107 17.924 19.000 0.051 0.000 0.814 145 A HN 0.584 nan 8.150 nan 0.000 0.444 146 A N 0.140 122.976 122.820 0.027 0.000 2.070 146 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 146 A C 2.352 179.942 177.584 0.011 0.000 1.159 146 A CA 2.120 54.167 52.037 0.018 0.000 0.656 146 A CB -0.624 18.384 19.000 0.013 0.000 0.800 146 A HN 0.969 nan 8.150 nan 0.000 0.453 147 S N -0.508 115.200 115.700 0.013 0.000 2.503 147 S HA 0.112 4.582 4.470 -0.000 0.000 0.215 147 S C 1.438 176.040 174.600 0.003 0.000 1.003 147 S CA 0.532 58.735 58.200 0.006 0.000 0.910 147 S CB -0.493 62.711 63.200 0.007 0.000 0.790 147 S HN 0.845 nan 8.310 nan 0.000 0.514 148 I N -1.743 118.835 120.570 0.014 0.000 4.018 148 I HA 0.724 4.894 4.170 -0.000 0.000 0.337 148 I C 0.324 176.442 176.117 0.002 0.000 1.327 148 I CA -0.583 60.723 61.300 0.010 0.000 1.100 148 I CB 0.564 38.584 38.000 0.033 0.000 1.025 148 I HN 0.305 nan 8.210 nan 0.000 0.396 149 A N 0.877 123.700 122.820 0.004 0.000 2.606 149 A HA 0.792 5.112 4.320 -0.000 0.000 0.293 149 A C -2.881 174.695 177.584 -0.013 0.000 1.082 149 A CA -1.291 50.741 52.037 -0.009 0.000 0.685 149 A CB 0.305 19.312 19.000 0.011 0.000 1.284 149 A HN -0.025 nan 8.150 nan 0.000 0.408 150 P HA 0.329 nan 4.420 nan 0.000 0.266 150 P C 0.040 177.333 177.300 -0.011 0.000 1.193 150 P CA 0.422 63.507 63.100 -0.026 0.000 0.770 150 P CB 0.469 32.145 31.700 -0.040 0.000 0.836 151 A N 3.929 126.746 122.820 -0.006 0.000 2.511 151 A HA 0.388 4.708 4.320 -0.000 0.000 0.242 151 A C 0.563 178.151 177.584 0.006 0.000 1.069 151 A CA 0.310 52.349 52.037 0.004 0.000 0.763 151 A CB -0.274 18.727 19.000 0.001 0.000 1.001 151 A HN 0.715 nan 8.150 nan 0.000 0.498 152 R N 1.408 121.919 120.500 0.018 0.000 2.634 152 R HA 0.422 4.762 4.340 -0.000 0.000 0.263 152 R C -3.038 173.282 176.300 0.034 0.000 1.060 152 R CA -1.364 54.751 56.100 0.024 0.000 0.898 152 R CB 0.434 30.749 30.300 0.025 0.000 1.253 152 R HN 0.315 nan 8.270 nan 0.000 0.461 153 P HA -0.005 nan 4.420 nan 0.000 0.219 153 P C 1.325 178.650 177.300 0.041 0.000 1.150 153 P CA 1.585 64.702 63.100 0.029 0.000 0.814 153 P CB 0.013 31.724 31.700 0.020 0.000 0.787 154 G N -0.183 108.653 108.800 0.060 0.000 2.498 154 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 154 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 154 G C 1.305 176.273 174.900 0.113 0.000 1.119 154 G CA 0.533 45.687 45.100 0.090 0.000 0.766 154 G HN 0.246 nan 8.290 nan 0.000 0.552 155 N N 0.136 118.898 118.700 0.103 0.000 2.280 155 N HA 0.087 4.827 4.740 -0.000 0.000 0.192 155 N C 1.064 176.603 175.510 0.048 0.000 1.109 155 N CA 0.235 53.342 53.050 0.095 0.000 0.855 155 N CB 0.525 39.080 38.487 0.114 0.000 0.974 155 N HN 0.347 nan 8.380 nan 0.000 0.482 156 S N -0.507 115.215 115.700 0.036 0.000 2.584 156 S HA 0.396 4.866 4.470 -0.000 0.000 0.270 156 S C 1.603 176.211 174.600 0.014 0.000 1.346 156 S CA -0.176 58.037 58.200 0.022 0.000 1.018 156 S CB 1.521 64.731 63.200 0.018 0.000 0.899 156 S HN 0.189 nan 8.310 nan 0.000 0.542 157 A N 2.112 124.938 122.820 0.009 0.000 1.917 157 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 157 A C 2.175 179.761 177.584 0.003 0.000 1.182 157 A CA 2.028 54.067 52.037 0.004 0.000 0.633 157 A CB -1.020 17.982 19.000 0.003 0.000 0.819 157 A HN 0.999 nan 8.150 nan 0.000 0.448 158 K N -0.368 120.035 120.400 0.005 0.000 2.026 158 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 158 K C 2.128 178.731 176.600 0.005 0.000 1.048 158 K CA 1.415 57.705 56.287 0.005 0.000 0.929 158 K CB -0.375 32.128 32.500 0.005 0.000 0.713 158 K HN 0.352 nan 8.250 nan 0.000 0.439 159 A N 1.158 123.983 122.820 0.008 0.000 1.898 159 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 159 A C 2.134 179.721 177.584 0.006 0.000 1.181 159 A CA 1.314 53.357 52.037 0.010 0.000 0.620 159 A CB -0.596 18.417 19.000 0.022 0.000 0.819 159 A HN 0.334 nan 8.150 nan 0.000 0.442 160 L N -0.819 120.405 121.223 0.001 0.000 2.093 160 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 160 L C 2.623 179.485 176.870 -0.013 0.000 1.085 160 L CA 1.755 56.588 54.840 -0.013 0.000 0.755 160 L CB -0.427 41.620 42.059 -0.020 0.000 0.904 160 L HN 0.457 nan 8.230 nan 0.000 0.435 161 K N 0.535 120.931 120.400 -0.007 0.000 2.057 161 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 161 K C 2.165 178.765 176.600 -0.001 0.000 1.049 161 K CA 1.283 57.567 56.287 -0.005 0.000 0.931 161 K CB -0.048 32.451 32.500 -0.002 0.000 0.714 161 K HN 0.254 nan 8.250 nan 0.000 0.440 162 A N 0.654 123.475 122.820 0.002 0.000 1.902 162 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 162 A C 2.230 179.818 177.584 0.006 0.000 1.181 162 A CA 1.679 53.719 52.037 0.005 0.000 0.623 162 A CB -0.703 18.299 19.000 0.004 0.000 0.818 162 A HN 0.173 nan 8.150 nan 0.000 0.443 163 V N -0.068 119.847 119.914 0.001 0.000 2.287 163 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 163 V C 2.741 178.832 176.094 -0.004 0.000 1.053 163 V CA 2.418 64.718 62.300 0.000 0.000 1.027 163 V CB -0.787 31.032 31.823 -0.007 0.000 0.646 163 V HN 0.768 nan 8.190 nan 0.000 0.447 164 Q N -0.509 119.285 119.800 -0.011 0.000 2.084 164 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 164 Q C 1.966 177.969 176.000 0.006 0.000 0.978 164 Q CA 1.950 57.745 55.803 -0.013 0.000 0.844 164 Q CB -0.096 28.631 28.738 -0.019 0.000 0.898 164 Q HN 0.640 nan 8.270 nan 0.000 0.426 165 D N 0.235 120.642 120.400 0.012 0.000 2.144 165 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 165 D C 1.628 177.954 176.300 0.042 0.000 0.984 165 D CA 1.014 55.028 54.000 0.024 0.000 0.834 165 D CB -0.047 40.764 40.800 0.020 0.000 0.955 165 D HN 0.210 nan 8.370 nan 0.000 0.465 166 K N 0.017 120.442 120.400 0.042 0.000 2.026 166 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 166 K C 2.164 178.823 176.600 0.098 0.000 1.048 166 K CA 0.534 56.858 56.287 0.062 0.000 0.929 166 K CB -0.227 32.298 32.500 0.042 0.000 0.713 166 K HN -0.010 nan 8.250 nan 0.000 0.439 167 L N 1.646 122.911 121.223 0.069 0.000 2.046 167 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 167 L C 2.331 179.287 176.870 0.145 0.000 1.077 167 L CA 1.730 56.627 54.840 0.095 0.000 0.747 167 L CB -0.315 41.749 42.059 0.008 0.000 0.896 167 L HN 0.085 nan 8.230 nan 0.000 0.432 168 K N -0.903 119.547 120.400 0.084 0.000 2.032 168 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 168 K C 2.026 178.680 176.600 0.090 0.000 1.048 168 K CA 1.413 57.742 56.287 0.070 0.000 0.927 168 K CB -0.254 32.268 32.500 0.037 0.000 0.712 168 K HN 0.389 nan 8.250 nan 0.000 0.441 169 A N 0.722 123.603 122.820 0.102 0.000 1.883 169 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 169 A C 2.042 179.707 177.584 0.135 0.000 1.186 169 A CA 1.592 53.689 52.037 0.100 0.000 0.624 169 A CB -0.926 18.132 19.000 0.097 0.000 0.822 169 A HN 0.529 nan 8.150 nan 0.000 0.444 170 F N 0.604 120.582 119.950 0.046 0.000 2.095 170 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 170 F C 2.294 178.134 175.800 0.067 0.000 1.104 170 F CA 2.123 60.163 58.000 0.066 0.000 1.232 170 F CB -0.326 38.734 39.000 0.101 0.000 0.987 170 F HN 0.033 nan 8.300 nan 0.000 0.475 171 V N 0.240 120.243 119.914 0.149 0.000 2.358 171 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 171 V C 2.142 178.215 176.094 -0.035 0.000 1.047 171 V CA 2.224 64.549 62.300 0.040 0.000 1.035 171 V CB -0.652 31.231 31.823 0.100 0.000 0.658 171 V HN 0.326 nan 8.190 nan 0.000 0.452 172 E N 0.500 120.696 120.200 -0.005 0.000 2.333 172 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 172 E C 2.240 178.813 176.600 -0.044 0.000 1.007 172 E CA 1.240 57.631 56.400 -0.016 0.000 0.845 172 E CB -0.159 29.544 29.700 0.005 0.000 0.766 172 E HN 0.752 nan 8.360 nan 0.000 0.507 173 S N -0.768 114.883 115.700 -0.082 0.000 2.474 173 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 173 S C 1.838 176.368 174.600 -0.117 0.000 0.997 173 S CA 0.778 58.917 58.200 -0.101 0.000 0.949 173 S CB -0.018 63.100 63.200 -0.137 0.000 0.766 173 S HN 0.393 nan 8.310 nan 0.000 0.517 174 G N 0.569 109.288 108.800 -0.135 0.000 2.234 174 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 174 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 174 G C 0.012 174.826 174.900 -0.144 0.000 0.987 174 G CA 0.327 45.361 45.100 -0.110 0.000 0.625 174 G HN 0.633 nan 8.290 nan 0.000 0.532 175 Q N 0.367 120.031 119.800 -0.228 0.000 2.571 175 Q HA 0.569 4.909 4.340 -0.000 0.000 0.222 175 Q C 1.460 177.195 176.000 -0.441 0.000 1.167 175 Q CA -0.478 55.177 55.803 -0.246 0.000 0.966 175 Q CB 0.548 29.167 28.738 -0.198 0.000 1.274 175 Q HN 0.473 nan 8.270 nan 0.000 0.552 176 L N 1.047 122.131 121.223 -0.231 0.000 2.552 176 L HA 0.000 4.340 4.340 -0.000 0.000 0.227 176 L C 1.392 178.368 176.870 0.177 0.000 1.146 176 L CA 0.489 55.285 54.840 -0.075 0.000 0.858 176 L CB -0.783 41.340 42.059 0.107 0.000 0.969 176 L HN 0.925 nan 8.230 nan 0.000 0.451 177 G N 2.534 111.376 108.800 0.070 0.000 2.665 177 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.326 177 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.326 177 G C 0.891 175.796 174.900 0.008 0.000 1.231 177 G CA 0.792 45.958 45.100 0.109 0.000 0.992 177 G HN 0.485 nan 8.290 nan 0.000 0.549 178 I N -2.003 118.483 120.570 -0.139 0.000 2.916 178 I HA 0.227 4.396 4.170 -0.000 0.000 0.267 178 I C 2.073 178.011 176.117 -0.300 0.000 1.263 178 I CA 1.629 62.757 61.300 -0.287 0.000 1.471 178 I CB -0.339 37.411 38.000 -0.415 0.000 1.089 178 I HN 0.171 nan 8.210 nan 0.000 0.468 179 F N 1.442 121.456 119.950 0.107 0.000 2.765 179 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 179 F C 1.196 176.966 175.800 -0.050 0.000 1.111 179 F CA -0.438 57.584 58.000 0.036 0.000 1.359 179 F CB -1.039 38.054 39.000 0.154 0.000 1.097 179 F HN -0.132 nan 8.300 nan 0.000 0.577 180 T N 2.579 117.185 114.554 0.087 0.000 2.871 180 T HA -0.052 4.298 4.350 -0.000 0.000 0.296 180 T C 0.648 175.334 174.700 -0.024 0.000 0.998 180 T CA 0.279 62.395 62.100 0.027 0.000 1.162 180 T CB -0.088 68.785 68.868 0.008 0.000 0.947 180 T HN 0.280 nan 8.240 nan 0.000 0.536 181 N N -0.418 118.263 118.700 -0.031 0.000 2.741 181 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 181 N C 0.225 175.672 175.510 -0.105 0.000 1.112 181 N CA 0.865 53.892 53.050 -0.038 0.000 0.750 181 N CB -1.675 36.807 38.487 -0.008 0.000 1.119 181 N HN 0.947 nan 8.380 nan 0.000 0.561 182 A N -0.254 122.425 122.820 -0.236 0.000 2.561 182 A HA 0.111 4.431 4.320 -0.000 0.000 0.234 182 A C 1.141 178.510 177.584 -0.359 0.000 1.055 182 A CA 0.172 51.897 52.037 -0.520 0.000 0.756 182 A CB 0.082 18.399 19.000 -1.137 0.000 0.986 182 A HN 0.233 nan 8.150 nan 0.000 0.505 183 Y N 1.670 121.755 120.300 -0.358 0.000 2.403 183 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 183 Y C 1.690 177.524 175.900 -0.110 0.000 1.143 183 Y CA 1.711 59.742 58.100 -0.114 0.000 1.257 183 Y CB -0.822 37.655 38.460 0.028 0.000 0.984 183 Y HN 0.824 nan 8.280 nan 0.000 0.550 184 F N -1.804 118.089 119.950 -0.095 0.000 2.776 184 F HA 0.264 4.791 4.527 -0.000 0.000 0.300 184 F C 0.347 176.040 175.800 -0.179 0.000 1.116 184 F CA -0.922 56.837 58.000 -0.401 0.000 1.375 184 F CB -1.257 37.167 39.000 -0.960 0.000 1.109 184 F HN -0.296 nan 8.300 nan 0.000 0.585 185 L N 2.071 123.272 121.223 -0.038 0.000 2.513 185 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 185 L C 1.468 178.367 176.870 0.049 0.000 1.187 185 L CA 0.768 55.631 54.840 0.038 0.000 0.895 185 L CB 0.108 42.148 42.059 -0.031 0.000 1.147 185 L HN 0.626 nan 8.230 nan 0.000 0.483 186 G N 1.968 110.800 108.800 0.053 0.000 2.176 186 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.253 186 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.253 186 G C 0.567 175.495 174.900 0.046 0.000 0.979 186 G CA 0.045 45.168 45.100 0.038 0.000 0.641 186 G HN 1.506 nan 8.290 nan 0.000 0.530 187 G N -1.228 107.612 108.800 0.066 0.000 2.699 187 G HA2 0.401 4.361 3.960 -0.000 0.000 0.686 187 G HA3 0.401 4.361 3.960 -0.000 0.000 0.686 187 G C -0.855 174.139 174.900 0.157 0.000 1.301 187 G CA 0.416 45.567 45.100 0.086 0.000 0.816 187 G HN 2.151 nan 8.290 nan 0.000 0.595 188 H N 0.665 119.791 119.070 0.094 0.000 3.129 188 H HA 0.286 4.842 4.556 -0.000 0.000 0.342 188 H C 1.104 176.584 175.328 0.253 0.000 1.092 188 H CA -0.410 55.738 56.048 0.166 0.000 1.310 188 H CB 1.206 31.095 29.762 0.212 0.000 1.932 188 H HN 0.579 nan 8.280 nan 0.000 0.507 189 K N 2.394 123.006 120.400 0.353 0.000 2.152 189 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 189 K C 1.573 178.504 176.600 0.551 0.000 1.048 189 K CA 1.422 57.927 56.287 0.364 0.000 0.933 189 K CB 0.217 32.845 32.500 0.214 0.000 0.721 189 K HN 0.466 nan 8.250 nan 0.000 0.447 190 A N 0.215 123.454 122.820 0.698 0.000 2.208 190 A HA -0.012 4.308 4.320 -0.000 0.000 0.209 190 A C -0.079 177.510 177.584 0.009 0.000 1.161 190 A CA 0.284 52.539 52.037 0.364 0.000 0.782 190 A CB -0.087 19.038 19.000 0.209 0.000 0.816 190 A HN 0.143 nan 8.150 nan 0.000 0.477 191 Y N -0.534 119.860 120.300 0.157 0.000 2.367 191 Y HA 0.377 4.927 4.550 -0.000 0.000 0.342 191 Y C 0.442 176.478 175.900 0.227 0.000 0.979 191 Y CA -0.387 57.776 58.100 0.106 0.000 1.161 191 Y CB 0.673 39.180 38.460 0.079 0.000 1.155 191 Y HN 0.291 nan 8.280 nan 0.000 0.503 192 Y N 1.152 121.523 120.300 0.118 0.000 2.481 192 Y HA 0.215 4.765 4.550 -0.000 0.000 0.258 192 Y C 0.596 176.358 175.900 -0.229 0.000 1.103 192 Y CA -0.755 57.273 58.100 -0.120 0.000 1.287 192 Y CB -0.268 37.956 38.460 -0.395 0.000 1.108 192 Y HN 0.334 nan 8.280 nan 0.000 0.529 193 L N 3.266 124.438 121.223 -0.086 0.000 2.453 193 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 193 L C -2.050 174.649 176.870 -0.285 0.000 1.182 193 L CA -1.783 52.839 54.840 -0.364 0.000 0.858 193 L CB -0.022 41.909 42.059 -0.213 0.000 1.120 193 L HN -0.137 nan 8.230 nan 0.000 0.474 194 P HA 0.081 nan 4.420 nan 0.000 0.269 194 P C -2.067 175.137 177.300 -0.161 0.000 1.209 194 P CA -1.139 61.833 63.100 -0.214 0.000 0.776 194 P CB 0.125 31.709 31.700 -0.193 0.000 0.876 195 P HA -0.215 nan 4.420 nan 0.000 0.216 195 P C 1.168 178.412 177.300 -0.095 0.000 1.150 195 P CA 1.535 64.577 63.100 -0.097 0.000 0.843 195 P CB 0.049 31.708 31.700 -0.069 0.000 0.787 196 E N -0.837 119.316 120.200 -0.078 0.000 2.085 196 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 196 E C 1.978 178.535 176.600 -0.071 0.000 0.994 196 E CA 1.026 57.390 56.400 -0.060 0.000 0.801 196 E CB -1.232 28.449 29.700 -0.032 0.000 0.743 196 E HN 0.060 nan 8.360 nan 0.000 0.453 197 V N 1.642 121.498 119.914 -0.096 0.000 2.453 197 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 197 V C 1.729 177.771 176.094 -0.087 0.000 1.048 197 V CA 1.512 63.761 62.300 -0.086 0.000 1.049 197 V CB -0.565 31.169 31.823 -0.149 0.000 0.672 197 V HN 0.274 nan 8.190 nan 0.000 0.457 198 N N 0.499 119.128 118.700 -0.118 0.000 2.061 198 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 198 N C 1.761 177.193 175.510 -0.131 0.000 1.030 198 N CA 1.569 54.539 53.050 -0.132 0.000 0.856 198 N CB -0.505 37.877 38.487 -0.174 0.000 1.023 198 N HN 0.385 nan 8.380 nan 0.000 0.424 199 L N 1.443 122.594 121.223 -0.120 0.000 2.046 199 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 199 L C 2.049 178.840 176.870 -0.132 0.000 1.077 199 L CA 1.216 55.988 54.840 -0.113 0.000 0.747 199 L CB -0.621 41.385 42.059 -0.089 0.000 0.896 199 L HN 0.093 nan 8.230 nan 0.000 0.432 200 I N -0.429 120.054 120.570 -0.146 0.000 2.142 200 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 200 I C 2.591 178.484 176.117 -0.374 0.000 1.078 200 I CA 1.287 62.425 61.300 -0.270 0.000 1.343 200 I CB -0.661 37.237 38.000 -0.170 0.000 1.046 200 I HN 0.350 nan 8.210 nan 0.000 0.405 201 A N 0.159 122.911 122.820 -0.114 0.000 1.933 201 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 201 A C 2.373 180.023 177.584 0.110 0.000 1.175 201 A CA 2.472 54.562 52.037 0.088 0.000 0.628 201 A CB -1.089 17.985 19.000 0.123 0.000 0.814 201 A HN 0.404 nan 8.150 nan 0.000 0.444 202 T N 0.204 114.747 114.554 -0.017 0.000 2.777 202 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 202 T C 2.248 176.981 174.700 0.055 0.000 1.040 202 T CA 1.445 63.532 62.100 -0.021 0.000 1.141 202 T CB -0.457 68.326 68.868 -0.141 0.000 0.868 202 T HN 0.604 nan 8.240 nan 0.000 0.444 203 A N 1.322 124.126 122.820 -0.027 0.000 1.908 203 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 203 A C 1.922 179.595 177.584 0.149 0.000 1.181 203 A CA 1.880 53.926 52.037 0.016 0.000 0.627 203 A CB -0.976 17.988 19.000 -0.061 0.000 0.818 203 A HN 0.732 nan 8.150 nan 0.000 0.445 204 H N -3.608 115.531 119.070 0.115 0.000 2.428 204 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 204 H C 2.007 177.266 175.328 -0.114 0.000 1.062 204 H CA 1.268 57.351 56.048 0.058 0.000 1.350 204 H CB -0.167 29.627 29.762 0.053 0.000 1.403 204 H HN 0.678 nan 8.280 nan 0.000 0.533 205 Y N 1.881 122.178 120.300 -0.006 0.000 2.128 205 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 205 Y C 2.057 178.040 175.900 0.139 0.000 1.154 205 Y CA 1.374 59.491 58.100 0.030 0.000 1.149 205 Y CB -0.475 38.100 38.460 0.192 0.000 0.976 205 Y HN 0.062 nan 8.280 nan 0.000 0.505 206 L N -0.070 121.388 121.223 0.390 0.000 2.056 206 L HA -0.188 4.151 4.340 -0.000 0.000 0.207 206 L C 2.442 179.387 176.870 0.125 0.000 1.078 206 L CA 1.715 56.707 54.840 0.255 0.000 0.749 206 L CB -0.634 41.544 42.059 0.198 0.000 0.901 206 L HN 0.253 nan 8.230 nan 0.000 0.433 207 E N 0.378 120.620 120.200 0.071 0.000 2.085 207 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 207 E C 2.314 178.765 176.600 -0.249 0.000 0.994 207 E CA 1.210 57.576 56.400 -0.057 0.000 0.801 207 E CB -0.198 29.556 29.700 0.090 0.000 0.743 207 E HN 0.501 nan 8.360 nan 0.000 0.453 208 A N 1.179 123.848 122.820 -0.252 0.000 1.978 208 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 208 A C 2.171 179.722 177.584 -0.054 0.000 1.170 208 A CA 1.028 52.863 52.037 -0.336 0.000 0.636 208 A CB -0.598 18.190 19.000 -0.354 0.000 0.810 208 A HN 0.144 nan 8.150 nan 0.000 0.448 209 L N -1.530 119.710 121.223 0.028 0.000 2.131 209 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 209 L C 2.537 179.336 176.870 -0.119 0.000 1.092 209 L CA 1.237 56.001 54.840 -0.127 0.000 0.759 209 L CB -0.592 41.342 42.059 -0.209 0.000 0.903 209 L HN 0.522 nan 8.230 nan 0.000 0.435 210 H N -1.577 117.394 119.070 -0.166 0.000 2.403 210 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 210 H C 2.133 177.351 175.328 -0.183 0.000 1.059 210 H CA 1.312 57.269 56.048 -0.152 0.000 1.363 210 H CB 0.278 29.956 29.762 -0.139 0.000 1.410 210 H HN 0.239 nan 8.280 nan 0.000 0.528 211 M N 1.780 121.269 119.600 -0.185 0.000 2.319 211 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 211 M C 2.249 178.476 176.300 -0.121 0.000 1.068 211 M CA 1.269 56.406 55.300 -0.272 0.000 1.118 211 M CB 0.047 32.225 32.600 -0.703 0.000 1.395 211 M HN 0.175 nan 8.290 nan 0.000 0.435 212 Q N -1.171 118.587 119.800 -0.070 0.000 2.226 212 Q HA -0.059 4.280 4.340 -0.000 0.000 0.204 212 Q C 1.557 177.648 176.000 0.151 0.000 0.975 212 Q CA 1.984 57.826 55.803 0.065 0.000 0.866 212 Q CB -1.435 27.302 28.738 -0.003 0.000 0.915 212 Q HN 0.376 nan 8.270 nan 0.000 0.440 213 V N 0.941 120.870 119.914 0.024 0.000 2.343 213 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 213 V C 2.107 178.200 176.094 -0.002 0.000 1.051 213 V CA 2.252 64.547 62.300 -0.008 0.000 1.036 213 V CB -0.520 31.261 31.823 -0.070 0.000 0.654 213 V HN 0.379 nan 8.190 nan 0.000 0.451 214 K N 0.218 120.614 120.400 -0.006 0.000 2.103 214 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 214 K C 2.308 178.916 176.600 0.013 0.000 1.052 214 K CA 1.249 57.531 56.287 -0.008 0.000 0.945 214 K CB -0.413 32.072 32.500 -0.026 0.000 0.722 214 K HN 0.452 nan 8.250 nan 0.000 0.443 215 A N 1.410 124.265 122.820 0.059 0.000 1.933 215 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 215 A C 2.325 179.952 177.584 0.071 0.000 1.175 215 A CA 1.923 54.022 52.037 0.103 0.000 0.628 215 A CB -0.648 18.478 19.000 0.210 0.000 0.814 215 A HN 0.330 nan 8.150 nan 0.000 0.444 216 A N -0.922 121.914 122.820 0.027 0.000 1.929 216 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 216 A C 2.408 179.954 177.584 -0.063 0.000 1.176 216 A CA 1.731 53.694 52.037 -0.123 0.000 0.628 216 A CB -0.716 18.141 19.000 -0.238 0.000 0.816 216 A HN 0.424 nan 8.150 nan 0.000 0.444 217 S N 0.123 115.805 115.700 -0.029 0.000 2.359 217 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 217 S C 2.353 176.962 174.600 0.015 0.000 1.035 217 S CA 1.301 59.492 58.200 -0.016 0.000 1.018 217 S CB -0.527 62.666 63.200 -0.010 0.000 0.876 217 S HN 0.800 nan 8.310 nan 0.000 0.448 218 A N 1.624 124.463 122.820 0.032 0.000 1.873 218 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 218 A C 2.161 179.871 177.584 0.211 0.000 1.193 218 A CA 2.054 54.153 52.037 0.104 0.000 0.629 218 A CB -0.787 18.185 19.000 -0.047 0.000 0.826 218 A HN 0.524 nan 8.150 nan 0.000 0.447 219 M N -0.496 119.160 119.600 0.093 0.000 2.108 219 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 219 M C 2.176 178.406 176.300 -0.116 0.000 1.066 219 M CA 1.807 57.113 55.300 0.011 0.000 1.107 219 M CB -0.221 32.350 32.600 -0.048 0.000 1.356 219 M HN 0.443 nan 8.290 nan 0.000 0.406 220 A N 0.165 122.933 122.820 -0.087 0.000 2.067 220 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 220 A C 1.892 179.399 177.584 -0.129 0.000 1.158 220 A CA 1.113 53.083 52.037 -0.113 0.000 0.661 220 A CB -0.932 18.026 19.000 -0.070 0.000 0.801 220 A HN 0.621 nan 8.150 nan 0.000 0.452 221 I N -0.490 120.026 120.570 -0.090 0.000 2.208 221 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 221 I C 2.206 178.177 176.117 -0.243 0.000 1.097 221 I CA 1.312 62.547 61.300 -0.109 0.000 1.363 221 I CB -0.217 37.770 38.000 -0.021 0.000 1.051 221 I HN 0.310 nan 8.210 nan 0.000 0.413 222 L N -0.491 120.492 121.223 -0.400 0.000 2.298 222 L HA 0.101 4.441 4.340 -0.000 0.000 0.209 222 L C 2.416 178.799 176.870 -0.812 0.000 1.084 222 L CA 0.946 55.433 54.840 -0.588 0.000 0.816 222 L CB -0.666 40.948 42.059 -0.743 0.000 0.967 222 L HN 0.246 nan 8.230 nan 0.000 0.460 223 G N -1.314 107.052 108.800 -0.723 0.000 2.838 223 G HA2 0.277 4.237 3.960 -0.000 0.000 0.210 223 G HA3 0.277 4.237 3.960 -0.000 0.000 0.210 223 G C 1.332 176.116 174.900 -0.193 0.000 1.153 223 G CA 0.664 45.320 45.100 -0.741 0.000 0.778 223 G HN 0.471 nan 8.290 nan 0.000 0.539 224 G N 0.152 108.864 108.800 -0.146 0.000 2.417 224 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.233 224 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.233 224 G C 0.378 175.268 174.900 -0.017 0.000 1.103 224 G CA 0.959 46.041 45.100 -0.031 0.000 0.647 224 G HN 1.275 nan 8.290 nan 0.000 0.512 225 K N -0.802 119.591 120.400 -0.012 0.000 2.642 225 K HA 0.594 4.914 4.320 -0.000 0.000 0.290 225 K C -1.925 174.668 176.600 -0.013 0.000 1.006 225 K CA -0.862 55.420 56.287 -0.009 0.000 0.869 225 K CB 1.429 33.939 32.500 0.017 0.000 1.499 225 K HN 0.370 nan 8.250 nan 0.000 0.403 226 N N 1.591 120.268 118.700 -0.038 0.000 2.425 226 N HA 0.411 5.151 4.740 -0.000 0.000 0.289 226 N C -2.845 172.612 175.510 -0.089 0.000 1.074 226 N CA -0.971 52.039 53.050 -0.066 0.000 0.905 226 N CB 1.950 40.364 38.487 -0.122 0.000 1.586 226 N HN 0.591 nan 8.380 nan 0.000 0.490 227 P HA 0.382 nan 4.420 nan 0.000 0.274 227 P C -1.162 176.130 177.300 -0.014 0.000 1.246 227 P CA 0.427 63.441 63.100 -0.143 0.000 0.795 227 P CB 0.242 31.745 31.700 -0.328 0.000 1.006 228 H N -1.857 117.257 119.070 0.072 0.000 3.286 228 H HA -0.088 4.467 4.556 -0.000 0.000 0.358 228 H C 0.028 175.429 175.328 0.122 0.000 1.143 228 H CA 0.247 56.357 56.048 0.103 0.000 1.147 228 H CB -2.163 27.642 29.762 0.072 0.000 1.568 228 H HN 0.584 nan 8.280 nan 0.000 0.401 229 T N -0.909 113.830 114.554 0.308 0.000 2.802 229 T HA 0.355 4.705 4.350 -0.000 0.000 0.305 229 T C 0.738 175.623 174.700 0.310 0.000 1.053 229 T CA -0.416 61.860 62.100 0.293 0.000 1.058 229 T CB 2.041 71.145 68.868 0.394 0.000 0.988 229 T HN 0.575 nan 8.240 nan 0.000 0.539 230 Q N 0.736 120.732 119.800 0.327 0.000 3.712 230 Q HA 0.378 4.718 4.340 -0.000 0.000 0.242 230 Q C -0.807 175.366 176.000 0.288 0.000 0.837 230 Q CA -0.516 55.439 55.803 0.253 0.000 0.826 230 Q CB 0.148 28.983 28.738 0.162 0.000 1.529 230 Q HN 0.870 nan 8.270 nan 0.000 0.405 231 F N -2.206 117.773 119.950 0.049 0.000 2.974 231 F HA 0.371 4.898 4.527 -0.000 0.000 0.357 231 F C 0.094 175.895 175.800 0.002 0.000 1.114 231 F CA -0.352 57.649 58.000 0.002 0.000 1.099 231 F CB 0.434 39.404 39.000 -0.050 0.000 1.205 231 F HN 0.004 nan 8.300 nan 0.000 0.535 232 T N 1.706 115.856 114.554 -0.674 0.000 2.875 232 T HA 0.704 5.054 4.350 -0.000 0.000 0.284 232 T C -0.277 174.271 174.700 -0.254 0.000 0.995 232 T CA -0.126 61.619 62.100 -0.591 0.000 1.060 232 T CB 2.003 70.511 68.868 -0.600 0.000 0.967 232 T HN 0.627 nan 8.240 nan 0.000 0.476 233 V N -0.706 119.086 119.914 -0.204 0.000 3.159 233 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 233 V C -0.174 175.814 176.094 -0.177 0.000 1.190 233 V CA -1.434 60.801 62.300 -0.108 0.000 1.037 233 V CB 1.438 33.259 31.823 -0.003 0.000 1.060 233 V HN 0.808 nan 8.190 nan 0.000 0.437 234 V N 2.483 122.261 119.914 -0.227 0.000 2.617 234 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 234 V C 1.746 177.577 176.094 -0.438 0.000 1.040 234 V CA 1.746 63.727 62.300 -0.531 0.000 1.149 234 V CB -0.181 30.956 31.823 -1.143 0.000 0.914 234 V HN 2.051 nan 8.190 nan 0.000 0.487 235 G N 2.732 111.304 108.800 -0.381 0.000 2.217 235 G HA2 0.078 4.038 3.960 -0.000 0.000 0.246 235 G HA3 0.078 4.038 3.960 -0.000 0.000 0.246 235 G C 0.696 175.553 174.900 -0.071 0.000 0.990 235 G CA 0.137 45.150 45.100 -0.145 0.000 0.627 235 G HN 1.953 nan 8.290 nan 0.000 0.522 236 G N -1.822 106.911 108.800 -0.111 0.000 2.458 236 G HA2 0.411 4.371 3.960 -0.000 0.000 0.066 236 G HA3 0.411 4.371 3.960 -0.000 0.000 0.066 236 G C -0.585 174.230 174.900 -0.142 0.000 0.986 236 G CA 0.587 45.626 45.100 -0.102 0.000 1.131 236 G HN 1.358 nan 8.290 nan 0.000 0.453 237 C N 0.125 119.349 119.300 -0.126 0.000 2.994 237 C HA 0.744 5.204 4.460 -0.000 0.000 0.304 237 C C 1.553 176.444 174.990 -0.164 0.000 1.273 237 C CA 0.326 59.258 59.018 -0.143 0.000 1.537 237 C CB 1.581 29.297 27.740 -0.040 0.000 2.001 237 C HN 1.159 nan 8.230 nan 0.000 0.471 238 S N -0.053 115.582 115.700 -0.108 0.000 2.511 238 S HA 0.019 4.489 4.470 -0.000 0.000 0.214 238 S C 0.316 174.805 174.600 -0.185 0.000 0.997 238 S CA 0.355 58.488 58.200 -0.111 0.000 0.908 238 S CB -0.344 62.868 63.200 0.020 0.000 0.803 238 S HN 0.728 nan 8.310 nan 0.000 0.504 239 N N 1.221 119.836 118.700 -0.142 0.000 3.034 239 N HA 0.254 4.994 4.740 -0.000 0.000 0.265 239 N C -0.100 175.321 175.510 -0.148 0.000 1.166 239 N CA -0.624 52.383 53.050 -0.072 0.000 1.081 239 N CB -0.528 37.964 38.487 0.008 0.000 1.378 239 N HN 0.271 nan 8.380 nan 0.000 0.520 240 Y N 0.561 120.880 120.300 0.032 0.000 2.224 240 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 240 Y C 2.346 178.246 175.900 0.000 0.000 1.146 240 Y CA 1.249 59.359 58.100 0.017 0.000 1.182 240 Y CB -0.138 38.334 38.460 0.019 0.000 0.983 240 Y HN 0.540 nan 8.280 nan 0.000 0.524 241 Q N 0.027 119.904 119.800 0.128 0.000 2.234 241 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 241 Q C 2.249 178.251 176.000 0.004 0.000 0.980 241 Q CA 1.330 57.169 55.803 0.060 0.000 0.869 241 Q CB -0.480 28.281 28.738 0.038 0.000 0.912 241 Q HN 0.543 nan 8.270 nan 0.000 0.436 242 G N 0.181 108.958 108.800 -0.038 0.000 2.679 242 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.212 242 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.212 242 G C 1.087 175.933 174.900 -0.091 0.000 1.137 242 G CA 0.079 45.112 45.100 -0.111 0.000 0.787 242 G HN 0.306 nan 8.290 nan 0.000 0.534 243 L N 1.101 122.309 121.223 -0.025 0.000 2.585 243 L HA 0.163 4.503 4.340 -0.000 0.000 0.226 243 L C 1.499 178.378 176.870 0.015 0.000 1.113 243 L CA 0.187 55.026 54.840 -0.001 0.000 0.876 243 L CB -0.108 41.976 42.059 0.042 0.000 1.072 243 L HN 0.202 nan 8.230 nan 0.000 0.468 244 T N -3.919 110.643 114.554 0.014 0.000 2.918 244 T HA 0.130 4.480 4.350 -0.000 0.000 0.283 244 T C 0.980 175.690 174.700 0.016 0.000 1.001 244 T CA -0.680 61.432 62.100 0.021 0.000 1.041 244 T CB 2.215 71.099 68.868 0.026 0.000 1.028 244 T HN 0.016 nan 8.240 nan 0.000 0.511 245 K N 0.630 121.042 120.400 0.020 0.000 1.991 245 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 245 K C 1.335 177.950 176.600 0.024 0.000 1.049 245 K CA 2.095 58.396 56.287 0.022 0.000 0.932 245 K CB -0.427 32.085 32.500 0.020 0.000 0.717 245 K HN 0.637 nan 8.250 nan 0.000 0.441 246 D N 0.269 120.681 120.400 0.020 0.000 2.084 246 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 246 D C -0.816 175.499 176.300 0.025 0.000 0.990 246 D CA 1.174 55.186 54.000 0.021 0.000 0.826 246 D CB -1.456 39.353 40.800 0.016 0.000 0.971 246 D HN 0.291 nan 8.370 nan 0.000 0.453 247 P HA -0.083 nan 4.420 nan 0.000 0.216 247 P C 1.667 178.993 177.300 0.043 0.000 1.150 247 P CA 0.817 63.926 63.100 0.016 0.000 0.837 247 P CB 0.007 31.698 31.700 -0.015 0.000 0.786 248 L N -1.513 119.734 121.223 0.039 0.000 2.156 248 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 248 L C 2.412 179.359 176.870 0.128 0.000 1.095 248 L CA 1.089 55.982 54.840 0.088 0.000 0.770 248 L CB -0.920 41.170 42.059 0.052 0.000 0.914 248 L HN -0.045 nan 8.230 nan 0.000 0.439 249 A N 0.181 123.047 122.820 0.076 0.000 1.877 249 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 249 A C 2.108 179.728 177.584 0.059 0.000 1.186 249 A CA 2.051 54.123 52.037 0.058 0.000 0.620 249 A CB -0.812 18.210 19.000 0.036 0.000 0.822 249 A HN 0.515 nan 8.150 nan 0.000 0.443 250 N N -2.003 116.736 118.700 0.065 0.000 2.120 250 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 250 N C 1.782 177.343 175.510 0.085 0.000 1.024 250 N CA 1.649 54.734 53.050 0.058 0.000 0.852 250 N CB -0.247 38.270 38.487 0.050 0.000 1.003 250 N HN 0.550 nan 8.380 nan 0.000 0.424 251 Y N 1.574 121.863 120.300 -0.018 0.000 2.145 251 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 251 Y C 2.253 178.149 175.900 -0.008 0.000 1.145 251 Y CA 1.211 59.298 58.100 -0.021 0.000 1.148 251 Y CB -0.638 37.804 38.460 -0.030 0.000 0.981 251 Y HN 0.092 nan 8.280 nan 0.000 0.507 252 L N 0.581 121.808 121.223 0.006 0.000 2.017 252 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 252 L C 2.463 179.281 176.870 -0.087 0.000 1.073 252 L CA 2.198 56.992 54.840 -0.076 0.000 0.745 252 L CB -1.412 40.655 42.059 0.013 0.000 0.894 252 L HN 0.235 nan 8.230 nan 0.000 0.432 253 A N -0.302 122.495 122.820 -0.038 0.000 1.883 253 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 253 A C 2.280 179.833 177.584 -0.051 0.000 1.186 253 A CA 2.247 54.264 52.037 -0.033 0.000 0.624 253 A CB -1.064 17.929 19.000 -0.011 0.000 0.822 253 A HN 0.519 nan 8.150 nan 0.000 0.444 254 L N -0.544 120.642 121.223 -0.062 0.000 2.046 254 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 254 L C 2.880 179.687 176.870 -0.105 0.000 1.077 254 L CA 1.569 56.367 54.840 -0.070 0.000 0.747 254 L CB -0.462 41.563 42.059 -0.056 0.000 0.896 254 L HN 0.330 nan 8.230 nan 0.000 0.432 255 S N -0.440 115.142 115.700 -0.197 0.000 2.382 255 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 255 S C 1.939 176.476 174.600 -0.106 0.000 1.027 255 S CA 1.227 59.303 58.200 -0.206 0.000 0.991 255 S CB -0.097 62.882 63.200 -0.368 0.000 0.823 255 S HN 0.349 nan 8.310 nan 0.000 0.469 256 K N 0.942 121.288 120.400 -0.090 0.000 2.097 256 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 256 K C 2.259 178.847 176.600 -0.022 0.000 1.050 256 K CA 1.108 57.363 56.287 -0.053 0.000 0.938 256 K CB -0.093 32.378 32.500 -0.049 0.000 0.718 256 K HN 0.400 nan 8.250 nan 0.000 0.442 257 E N 0.755 120.944 120.200 -0.019 0.000 2.077 257 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 257 E C 1.871 178.494 176.600 0.039 0.000 0.989 257 E CA 1.043 57.446 56.400 0.005 0.000 0.800 257 E CB 0.168 29.863 29.700 -0.008 0.000 0.746 257 E HN 0.002 nan 8.360 nan 0.000 0.452 258 V N 0.361 120.290 119.914 0.026 0.000 2.343 258 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 258 V C 2.437 178.609 176.094 0.130 0.000 1.051 258 V CA 1.672 64.015 62.300 0.073 0.000 1.036 258 V CB -0.369 31.483 31.823 0.047 0.000 0.654 258 V HN 0.558 nan 8.190 nan 0.000 0.451 259 c N -0.822 117.817 118.600 0.066 0.000 2.450 259 c HA -0.134 4.436 4.570 -0.000 0.000 0.279 259 c C 2.787 176.906 174.090 0.048 0.000 1.335 259 c CA 1.121 57.482 56.329 0.053 0.000 1.749 259 c CB -0.895 41.612 42.510 -0.004 0.000 1.963 259 c HN 0.664 nan 8.230 nan 0.000 0.501 260 Q N -0.226 119.604 119.800 0.050 0.000 2.124 260 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 260 Q C 1.996 178.038 176.000 0.071 0.000 0.977 260 Q CA 1.736 57.562 55.803 0.039 0.000 0.850 260 Q CB -0.308 28.453 28.738 0.037 0.000 0.901 260 Q HN 0.666 nan 8.270 nan 0.000 0.429 261 F N 0.020 119.958 119.950 -0.020 0.000 2.146 261 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 261 F C 1.902 177.719 175.800 0.028 0.000 1.096 261 F CA 1.066 59.053 58.000 -0.022 0.000 1.275 261 F CB -0.218 38.770 39.000 -0.020 0.000 1.008 261 F HN -0.096 nan 8.300 nan 0.000 0.480 262 V N 0.920 120.920 119.914 0.144 0.000 2.255 262 V HA -0.364 3.756 4.120 -0.000 0.000 0.247 262 V C 2.151 178.210 176.094 -0.058 0.000 1.051 262 V CA 2.330 64.702 62.300 0.120 0.000 1.018 262 V CB -0.776 31.145 31.823 0.163 0.000 0.641 262 V HN 0.376 nan 8.190 nan 0.000 0.445 263 N N -0.394 118.261 118.700 -0.074 0.000 2.270 263 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 263 N C 1.829 177.252 175.510 -0.146 0.000 1.016 263 N CA 1.074 54.054 53.050 -0.118 0.000 0.870 263 N CB -0.093 38.340 38.487 -0.090 0.000 0.979 263 N HN 0.607 nan 8.380 nan 0.000 0.431 264 E N -0.820 119.278 120.200 -0.170 0.000 2.190 264 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 264 E C 1.127 177.545 176.600 -0.302 0.000 0.978 264 E CA 0.443 56.729 56.400 -0.190 0.000 0.839 264 E CB 0.393 30.005 29.700 -0.147 0.000 0.787 264 E HN 0.300 nan 8.360 nan 0.000 0.473 265 C N -1.082 117.923 119.300 -0.492 0.000 2.508 265 C HA 0.100 4.560 4.460 -0.000 0.000 0.407 265 C C 2.144 176.983 174.990 -0.252 0.000 1.494 265 C CA -0.509 58.119 59.018 -0.649 0.000 2.531 265 C CB -0.873 25.992 27.740 -1.459 0.000 2.480 265 C HN 0.435 nan 8.230 nan 0.000 0.614 266 Y N 3.067 123.120 120.300 -0.412 0.000 2.070 266 Y HA -0.145 4.405 4.550 -0.000 0.000 0.280 266 Y C 2.227 177.858 175.900 -0.448 0.000 1.148 266 Y CA 1.629 59.532 58.100 -0.328 0.000 1.125 266 Y CB -0.867 37.462 38.460 -0.217 0.000 0.975 266 Y HN 0.168 nan 8.280 nan 0.000 0.492 267 I N 0.647 120.985 120.570 -0.387 0.000 2.179 267 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 267 I C -0.343 175.597 176.117 -0.295 0.000 1.088 267 I CA 1.359 62.378 61.300 -0.469 0.000 1.357 267 I CB -2.806 34.959 38.000 -0.393 0.000 1.051 267 I HN 0.173 nan 8.210 nan 0.000 0.409 268 P HA -0.131 nan 4.420 nan 0.000 0.215 268 P C 1.204 178.479 177.300 -0.042 0.000 1.157 268 P CA 1.498 64.539 63.100 -0.098 0.000 0.868 268 P CB 0.020 31.686 31.700 -0.058 0.000 0.788 269 D N -0.907 119.498 120.400 0.008 0.000 2.104 269 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 269 D C 1.878 178.199 176.300 0.036 0.000 0.994 269 D CA 0.929 55.008 54.000 0.132 0.000 0.830 269 D CB -0.948 40.064 40.800 0.353 0.000 0.959 269 D HN 0.016 nan 8.370 nan 0.000 0.452 270 L N 0.600 121.669 121.223 -0.258 0.000 2.012 270 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 270 L C 2.155 178.913 176.870 -0.187 0.000 1.073 270 L CA 1.498 56.123 54.840 -0.358 0.000 0.748 270 L CB -0.627 41.031 42.059 -0.667 0.000 0.891 270 L HN 0.035 nan 8.230 nan 0.000 0.431 271 L N -0.890 120.227 121.223 -0.177 0.000 2.093 271 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 271 L C 2.648 179.493 176.870 -0.041 0.000 1.085 271 L CA 1.026 55.792 54.840 -0.124 0.000 0.755 271 L CB -0.845 41.135 42.059 -0.133 0.000 0.904 271 L HN 0.384 nan 8.230 nan 0.000 0.435 272 A N -0.284 122.549 122.820 0.022 0.000 1.877 272 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 272 A C 2.337 180.072 177.584 0.252 0.000 1.186 272 A CA 1.834 53.954 52.037 0.139 0.000 0.620 272 A CB -0.841 18.270 19.000 0.184 0.000 0.822 272 A HN 0.176 nan 8.150 nan 0.000 0.443 273 V N -0.129 119.891 119.914 0.176 0.000 2.295 273 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 273 V C 3.074 179.263 176.094 0.158 0.000 1.049 273 V CA 2.013 64.426 62.300 0.188 0.000 1.024 273 V CB -1.240 30.558 31.823 -0.043 0.000 0.648 273 V HN 0.624 nan 8.190 nan 0.000 0.447 274 A N 0.364 123.175 122.820 -0.016 0.000 1.978 274 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 274 A C 2.387 179.999 177.584 0.046 0.000 1.170 274 A CA 1.977 53.997 52.037 -0.029 0.000 0.636 274 A CB -1.147 17.793 19.000 -0.100 0.000 0.810 274 A HN 0.551 nan 8.150 nan 0.000 0.448 275 G N -1.408 107.396 108.800 0.007 0.000 2.402 275 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 275 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 275 G C 1.315 176.137 174.900 -0.129 0.000 1.162 275 G CA 1.043 46.081 45.100 -0.103 0.000 0.777 275 G HN 0.449 nan 8.290 nan 0.000 0.539 276 F N -0.824 119.145 119.950 0.032 0.000 2.367 276 F HA 0.207 4.734 4.527 -0.000 0.000 0.298 276 F C 1.176 176.985 175.800 0.016 0.000 1.094 276 F CA 0.433 58.413 58.000 -0.032 0.000 1.409 276 F CB 0.023 38.952 39.000 -0.118 0.000 1.064 276 F HN 0.084 nan 8.300 nan 0.000 0.528 277 Y N 0.005 120.533 120.300 0.379 0.000 2.833 277 Y HA 0.195 4.745 4.550 -0.000 0.000 0.339 277 Y C 1.331 177.453 175.900 0.369 0.000 1.032 277 Y CA -0.602 57.776 58.100 0.464 0.000 1.450 277 Y CB -0.482 38.139 38.460 0.268 0.000 1.296 277 Y HN -0.082 nan 8.280 nan 0.000 0.535 278 K N 0.207 120.807 120.400 0.333 0.000 2.152 278 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 278 K C 1.472 178.223 176.600 0.252 0.000 1.048 278 K CA 1.711 58.127 56.287 0.216 0.000 0.933 278 K CB -0.062 32.496 32.500 0.097 0.000 0.721 278 K HN 0.523 nan 8.250 nan 0.000 0.447 279 D N 0.007 120.599 120.400 0.319 0.000 2.265 279 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 279 D C 1.183 177.586 176.300 0.172 0.000 0.977 279 D CA 0.874 55.009 54.000 0.225 0.000 0.871 279 D CB -0.618 40.319 40.800 0.228 0.000 0.925 279 D HN 0.300 nan 8.370 nan 0.000 0.485 280 W N 1.404 122.864 121.300 0.268 0.000 2.825 280 W HA 0.321 4.981 4.660 0.001 0.000 0.243 280 W C 2.377 178.993 176.519 0.162 0.000 1.293 280 W CA 0.700 58.191 57.345 0.244 0.000 1.403 280 W CB -0.137 29.527 29.460 0.339 0.000 1.134 280 W HN 0.115 nan 8.180 nan 0.000 0.666 281 G N -0.367 108.586 108.800 0.256 0.000 2.776 281 G HA2 0.037 3.996 3.960 -0.000 0.000 0.209 281 G HA3 0.037 3.996 3.960 -0.000 0.000 0.209 281 G C 1.426 176.396 174.900 0.116 0.000 1.145 281 G CA 0.759 45.954 45.100 0.159 0.000 0.791 281 G HN 0.334 nan 8.290 nan 0.000 0.530 282 G N -0.183 108.661 108.800 0.073 0.000 3.519 282 G HA2 0.462 4.422 3.960 -0.000 0.000 0.269 282 G HA3 0.462 4.422 3.960 -0.000 0.000 0.269 282 G C 0.014 174.898 174.900 -0.027 0.000 1.028 282 G CA -0.310 44.805 45.100 0.026 0.000 0.809 282 G HN 0.311 nan 8.290 nan 0.000 0.521 283 I N -0.287 120.258 120.570 -0.041 0.000 2.545 283 I HA 0.540 4.710 4.170 -0.000 0.000 0.292 283 I C 0.936 177.093 176.117 0.067 0.000 1.040 283 I CA -0.513 60.716 61.300 -0.118 0.000 1.068 283 I CB 2.234 39.901 38.000 -0.555 0.000 1.251 283 I HN 0.138 nan 8.210 nan 0.000 0.424 284 G N 3.700 112.556 108.800 0.092 0.000 2.132 284 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.234 284 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.234 284 G C 0.386 175.408 174.900 0.204 0.000 0.989 284 G CA -0.172 45.044 45.100 0.193 0.000 0.676 284 G HN 1.053 nan 8.290 nan 0.000 0.522 285 G N -0.274 108.626 108.800 0.167 0.000 2.503 285 G HA2 0.712 4.672 3.960 -0.000 0.000 0.257 285 G HA3 0.712 4.672 3.960 -0.000 0.000 0.257 285 G C 0.450 175.445 174.900 0.159 0.000 1.214 285 G CA 1.096 46.314 45.100 0.196 0.000 0.839 285 G HN 1.417 nan 8.290 nan 0.000 0.559 286 T N -2.228 112.424 114.554 0.163 0.000 2.724 286 T HA 0.639 4.988 4.350 -0.000 0.000 0.274 286 T C 0.755 175.398 174.700 -0.095 0.000 0.984 286 T CA -0.179 61.943 62.100 0.036 0.000 1.024 286 T CB 1.798 70.696 68.868 0.049 0.000 1.320 286 T HN 0.249 nan 8.240 nan 0.000 0.555 287 S N 0.055 115.614 115.700 -0.235 0.000 2.589 287 S HA 0.334 4.804 4.470 -0.000 0.000 0.235 287 S C -0.091 174.251 174.600 -0.429 0.000 1.051 287 S CA -0.399 57.626 58.200 -0.292 0.000 0.978 287 S CB 0.051 63.143 63.200 -0.180 0.000 0.929 287 S HN 0.702 nan 8.310 nan 0.000 0.523 288 N N 0.964 119.337 118.700 -0.545 0.000 2.284 288 N HA 0.528 5.268 4.740 -0.000 0.000 0.300 288 N C -1.561 173.574 175.510 -0.624 0.000 1.047 288 N CA -0.243 52.553 53.050 -0.423 0.000 0.821 288 N CB 1.275 39.649 38.487 -0.188 0.000 1.337 288 N HN 0.156 nan 8.380 nan 0.000 0.482 289 Y N 0.406 120.669 120.300 -0.062 0.000 2.477 289 Y HA 0.604 5.154 4.550 -0.000 0.000 0.347 289 Y C -0.541 175.242 175.900 -0.196 0.000 0.981 289 Y CA -1.138 56.915 58.100 -0.078 0.000 1.033 289 Y CB 2.208 40.675 38.460 0.012 0.000 1.245 289 Y HN 0.342 nan 8.280 nan 0.000 0.455 290 L N 2.409 123.549 121.223 -0.138 0.000 2.422 290 L HA 1.010 5.350 4.340 -0.000 0.000 0.264 290 L C -1.493 175.157 176.870 -0.366 0.000 0.984 290 L CA -0.520 54.097 54.840 -0.370 0.000 0.819 290 L CB 2.025 43.648 42.059 -0.727 0.000 1.330 290 L HN 0.714 nan 8.230 nan 0.000 0.410 291 A N 3.674 126.307 122.820 -0.312 0.000 2.520 291 A HA 0.592 4.912 4.320 -0.000 0.000 0.298 291 A C -0.530 176.989 177.584 -0.108 0.000 1.051 291 A CA -0.465 51.424 52.037 -0.247 0.000 0.690 291 A CB 0.752 19.707 19.000 -0.075 0.000 1.281 291 A HN 0.763 nan 8.150 nan 0.000 0.402 292 F N 1.842 121.784 119.950 -0.014 0.000 2.776 292 F HA 0.379 4.906 4.527 0.000 0.000 0.300 292 F C 1.651 177.529 175.800 0.129 0.000 1.116 292 F CA 0.714 58.740 58.000 0.044 0.000 1.375 292 F CB 0.366 39.375 39.000 0.015 0.000 1.109 292 F HN 1.056 nan 8.300 nan 0.000 0.585 293 G N 1.593 110.539 108.800 0.243 0.000 2.755 293 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 293 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 293 G C -1.209 173.778 174.900 0.145 0.000 1.427 293 G CA -0.706 44.490 45.100 0.160 0.000 0.873 293 G HN 0.234 nan 8.290 nan 0.000 0.580 294 E N -1.009 119.193 120.200 0.004 0.000 2.449 294 E HA 0.743 5.093 4.350 -0.000 0.000 0.278 294 E C 0.199 176.570 176.600 -0.382 0.000 0.992 294 E CA -0.638 55.570 56.400 -0.321 0.000 0.807 294 E CB 0.624 29.949 29.700 -0.625 0.000 1.350 294 E HN 1.479 nan 8.360 nan 0.000 0.462 295 F N -0.705 119.077 119.950 -0.280 0.000 2.985 295 F HA -0.151 4.376 4.527 -0.000 0.000 0.303 295 F C 0.219 175.865 175.800 -0.257 0.000 0.976 295 F CA 0.395 58.154 58.000 -0.403 0.000 1.013 295 F CB -1.770 36.881 39.000 -0.582 0.000 1.060 295 F HN 0.399 nan 8.300 nan 0.000 0.780 296 A N 0.425 123.144 122.820 -0.168 0.000 2.351 296 A HA 0.571 4.891 4.320 -0.000 0.000 0.257 296 A C 1.341 178.886 177.584 -0.065 0.000 1.087 296 A CA 0.217 52.167 52.037 -0.145 0.000 0.798 296 A CB 0.481 19.327 19.000 -0.256 0.000 1.033 296 A HN 0.635 nan 8.150 nan 0.000 0.488 297 T N -1.837 112.704 114.554 -0.022 0.000 3.065 297 T HA 0.126 4.476 4.350 -0.000 0.000 0.252 297 T C 0.027 174.725 174.700 -0.004 0.000 1.099 297 T CA 0.879 62.981 62.100 0.002 0.000 1.063 297 T CB -0.017 68.872 68.868 0.034 0.000 0.948 297 T HN 0.572 nan 8.240 nan 0.000 0.506 298 D N 0.735 121.127 120.400 -0.014 0.000 2.476 298 D HA 0.252 4.892 4.640 -0.000 0.000 0.251 298 D C -1.119 175.180 176.300 -0.001 0.000 1.291 298 D CA -0.421 53.576 54.000 -0.005 0.000 0.939 298 D CB 1.360 42.162 40.800 0.002 0.000 1.221 298 D HN -0.099 nan 8.370 nan 0.000 0.567 299 D N 1.621 122.023 120.400 0.003 0.000 2.559 299 D HA 0.005 4.644 4.640 -0.000 0.000 0.234 299 D C 1.436 177.732 176.300 -0.008 0.000 1.226 299 D CA 0.142 54.153 54.000 0.019 0.000 0.830 299 D CB 0.577 41.387 40.800 0.016 0.000 1.028 299 D HN 0.373 nan 8.370 nan 0.000 0.492 300 S N -0.658 115.039 115.700 -0.005 0.000 2.515 300 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 300 S C 0.909 175.497 174.600 -0.020 0.000 0.987 300 S CA -0.010 58.182 58.200 -0.013 0.000 0.936 300 S CB -0.005 63.193 63.200 -0.003 0.000 0.766 300 S HN 0.177 nan 8.310 nan 0.000 0.528 301 S N -1.123 114.566 115.700 -0.019 0.000 2.595 301 S HA 0.508 4.978 4.470 -0.000 0.000 0.270 301 S C -3.053 171.527 174.600 -0.033 0.000 1.145 301 S CA -1.086 57.095 58.200 -0.032 0.000 0.825 301 S CB 1.014 64.206 63.200 -0.015 0.000 1.107 301 S HN -0.049 nan 8.310 nan 0.000 0.461 302 P HA -0.020 nan 4.420 nan 0.000 0.215 302 P C 1.512 178.798 177.300 -0.025 0.000 1.153 302 P CA 1.557 64.591 63.100 -0.110 0.000 0.853 302 P CB -0.129 31.463 31.700 -0.179 0.000 0.788 303 S N -0.474 115.221 115.700 -0.007 0.000 2.359 303 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 303 S C 1.846 176.466 174.600 0.033 0.000 1.035 303 S CA 1.329 59.541 58.200 0.020 0.000 1.018 303 S CB -0.633 62.580 63.200 0.021 0.000 0.876 303 S HN 0.116 nan 8.310 nan 0.000 0.448 304 K N 0.578 120.995 120.400 0.028 0.000 2.097 304 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 304 K C 1.956 178.576 176.600 0.033 0.000 1.050 304 K CA 1.404 57.707 56.287 0.026 0.000 0.938 304 K CB -0.761 31.749 32.500 0.017 0.000 0.718 304 K HN 0.596 nan 8.250 nan 0.000 0.442 305 H N 0.659 119.701 119.070 -0.046 0.000 2.321 305 H HA 0.016 4.572 4.556 -0.000 0.000 0.300 305 H C 2.049 177.364 175.328 -0.022 0.000 1.087 305 H CA 1.708 57.725 56.048 -0.052 0.000 1.319 305 H CB -0.098 29.607 29.762 -0.096 0.000 1.379 305 H HN 0.005 nan 8.280 nan 0.000 0.501 306 L N -0.210 121.092 121.223 0.132 0.000 2.042 306 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 306 L C 2.758 179.645 176.870 0.028 0.000 1.076 306 L CA 1.158 56.058 54.840 0.100 0.000 0.749 306 L CB -0.519 41.599 42.059 0.097 0.000 0.893 306 L HN 0.485 nan 8.230 nan 0.000 0.432 307 A N -0.857 121.973 122.820 0.017 0.000 2.016 307 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 307 A C 2.156 179.739 177.584 -0.002 0.000 1.162 307 A CA 1.684 53.730 52.037 0.014 0.000 0.662 307 A CB -0.456 18.557 19.000 0.021 0.000 0.812 307 A HN 0.484 nan 8.150 nan 0.000 0.450 308 T N -3.852 110.681 114.554 -0.035 0.000 3.044 308 T HA 0.246 4.596 4.350 -0.000 0.000 0.260 308 T C 0.480 175.152 174.700 -0.047 0.000 1.019 308 T CA 0.333 62.417 62.100 -0.026 0.000 0.921 308 T CB -0.213 68.644 68.868 -0.018 0.000 1.053 308 T HN 0.057 nan 8.240 nan 0.000 0.533 309 S N 2.550 118.176 115.700 -0.122 0.000 2.544 309 S HA 0.062 4.532 4.470 -0.000 0.000 0.290 309 S C 1.278 175.928 174.600 0.082 0.000 1.276 309 S CA -0.253 57.875 58.200 -0.120 0.000 1.075 309 S CB 0.785 63.865 63.200 -0.200 0.000 0.849 309 S HN 0.511 nan 8.310 nan 0.000 0.494 310 Q N 1.407 121.322 119.800 0.191 0.000 2.172 310 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 310 Q C -0.380 175.967 176.000 0.578 0.000 0.964 310 Q CA 0.851 56.859 55.803 0.343 0.000 0.855 310 Q CB 0.055 29.036 28.738 0.406 0.000 0.918 310 Q HN 0.580 nan 8.270 nan 0.000 0.444 311 F N 2.474 122.596 119.950 0.288 0.000 2.368 311 F HA 0.272 4.799 4.527 0.000 0.000 0.362 311 F C -1.913 173.930 175.800 0.071 0.000 1.137 311 F CA -3.776 54.364 58.000 0.234 0.000 1.161 311 F CB 0.270 39.506 39.000 0.392 0.000 1.265 311 F HN -0.051 nan 8.300 nan 0.000 0.530 312 P HA 0.095 nan 4.420 nan 0.000 0.272 312 P C -0.146 177.182 177.300 0.046 0.000 1.223 312 P CA -0.155 62.985 63.100 0.067 0.000 0.784 312 P CB 1.099 32.811 31.700 0.019 0.000 0.923 313 S N 0.481 116.214 115.700 0.054 0.000 2.645 313 S HA 0.787 5.257 4.470 -0.000 0.000 0.266 313 S C 0.459 175.081 174.600 0.036 0.000 1.258 313 S CA 0.164 58.406 58.200 0.071 0.000 0.990 313 S CB 0.498 63.774 63.200 0.127 0.000 0.967 313 S HN 0.928 nan 8.310 nan 0.000 0.556 314 G N -1.095 107.717 108.800 0.021 0.000 2.341 314 G HA2 0.424 4.384 3.960 -0.000 0.000 0.293 314 G HA3 0.424 4.384 3.960 -0.000 0.000 0.293 314 G C -1.932 172.936 174.900 -0.054 0.000 1.298 314 G CA -0.300 44.801 45.100 0.002 0.000 0.868 314 G HN 1.389 nan 8.290 nan 0.000 0.540 315 V N 0.517 120.404 119.914 -0.043 0.000 2.612 315 V HA 0.599 4.719 4.120 -0.000 0.000 0.301 315 V C -0.316 175.773 176.094 -0.007 0.000 1.059 315 V CA -0.477 61.769 62.300 -0.090 0.000 0.886 315 V CB 1.564 33.297 31.823 -0.150 0.000 1.007 315 V HN 0.719 nan 8.190 nan 0.000 0.426 316 I N 3.329 123.916 120.570 0.028 0.000 2.433 316 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 316 I C -0.083 176.059 176.117 0.041 0.000 1.001 316 I CA -0.116 61.226 61.300 0.072 0.000 1.119 316 I CB 2.400 40.491 38.000 0.152 0.000 1.289 316 I HN 0.558 nan 8.210 nan 0.000 0.438 317 T N 3.392 117.958 114.554 0.020 0.000 2.861 317 T HA 0.449 4.799 4.350 -0.000 0.000 0.287 317 T C 0.525 175.206 174.700 -0.031 0.000 1.003 317 T CA -0.143 61.951 62.100 -0.009 0.000 0.977 317 T CB 1.699 70.581 68.868 0.024 0.000 0.996 317 T HN 0.992 nan 8.240 nan 0.000 0.448 318 G N 2.908 111.667 108.800 -0.069 0.000 2.341 318 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.292 318 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.292 318 G C 0.587 175.415 174.900 -0.120 0.000 1.021 318 G CA 0.676 45.723 45.100 -0.088 0.000 0.905 318 G HN 0.914 nan 8.290 nan 0.000 0.508 319 R N -1.908 118.505 120.500 -0.145 0.000 4.000 319 R HA -0.207 4.133 4.340 -0.000 0.000 0.362 319 R C 0.190 176.423 176.300 -0.111 0.000 1.183 319 R CA 1.267 57.235 56.100 -0.220 0.000 1.011 319 R CB -1.555 28.439 30.300 -0.511 0.000 1.501 319 R HN 0.514 nan 8.270 nan 0.000 0.553 320 D N 1.201 121.571 120.400 -0.051 0.000 2.402 320 D HA 0.124 4.764 4.640 -0.000 0.000 0.235 320 D C 1.175 177.476 176.300 0.002 0.000 1.226 320 D CA -0.061 53.928 54.000 -0.019 0.000 0.918 320 D CB 0.418 41.213 40.800 -0.009 0.000 1.043 320 D HN 0.235 nan 8.370 nan 0.000 0.506 321 L N 2.323 123.552 121.223 0.011 0.000 2.465 321 L HA 0.063 4.403 4.340 -0.000 0.000 0.224 321 L C 2.197 179.085 176.870 0.030 0.000 1.145 321 L CA 0.590 55.451 54.840 0.035 0.000 0.834 321 L CB 0.012 42.121 42.059 0.083 0.000 0.944 321 L HN 0.395 nan 8.230 nan 0.000 0.451 322 G N -0.055 108.757 108.800 0.022 0.000 2.848 322 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.208 322 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.208 322 G C 0.807 175.716 174.900 0.015 0.000 1.152 322 G CA 0.031 45.140 45.100 0.015 0.000 0.789 322 G HN 0.199 nan 8.290 nan 0.000 0.531 323 K N 0.719 121.130 120.400 0.018 0.000 2.895 323 K HA 0.385 4.705 4.320 -0.000 0.000 0.191 323 K C -1.175 175.442 176.600 0.028 0.000 1.117 323 K CA -0.392 55.908 56.287 0.023 0.000 0.988 323 K CB 1.297 33.811 32.500 0.023 0.000 1.181 323 K HN -0.093 nan 8.250 nan 0.000 0.598 324 V N 3.513 123.442 119.914 0.026 0.000 2.385 324 V HA 0.186 4.306 4.120 -0.000 0.000 0.269 324 V C 0.069 176.184 176.094 0.035 0.000 1.043 324 V CA -0.502 61.814 62.300 0.028 0.000 0.906 324 V CB 0.944 32.778 31.823 0.018 0.000 0.995 324 V HN 0.586 nan 8.190 nan 0.000 0.467 325 D N 3.069 123.497 120.400 0.046 0.000 2.294 325 D HA 0.278 4.918 4.640 -0.000 0.000 0.250 325 D C 0.006 176.348 176.300 0.070 0.000 1.058 325 D CA -0.468 53.572 54.000 0.067 0.000 0.950 325 D CB 0.809 41.669 40.800 0.099 0.000 1.158 325 D HN 0.384 nan 8.370 nan 0.000 0.453 326 N N -0.330 118.423 118.700 0.088 0.000 2.508 326 N HA 0.082 4.822 4.740 -0.000 0.000 0.264 326 N C -0.398 175.201 175.510 0.147 0.000 1.216 326 N CA -0.253 52.857 53.050 0.100 0.000 0.943 326 N CB 0.723 39.268 38.487 0.096 0.000 1.113 326 N HN 0.082 nan 8.380 nan 0.000 0.447 327 V N 1.650 121.655 119.914 0.151 0.000 2.529 327 V HA -0.048 4.072 4.120 -0.000 0.000 0.292 327 V C 0.549 176.813 176.094 0.284 0.000 1.028 327 V CA 0.008 62.442 62.300 0.223 0.000 1.074 327 V CB 0.485 32.454 31.823 0.243 0.000 0.958 327 V HN 0.547 nan 8.190 nan 0.000 0.481 328 D N 4.753 125.409 120.400 0.428 0.000 2.443 328 D HA 0.246 4.886 4.640 -0.000 0.000 0.221 328 D C 0.854 177.382 176.300 0.380 0.000 1.097 328 D CA -0.262 53.931 54.000 0.322 0.000 0.865 328 D CB 1.218 42.154 40.800 0.226 0.000 1.034 328 D HN 0.436 nan 8.370 nan 0.000 0.511 329 L N 2.704 124.123 121.223 0.327 0.000 2.275 329 L HA 0.019 4.359 4.340 -0.000 0.000 0.215 329 L C 2.251 179.419 176.870 0.498 0.000 1.119 329 L CA 0.982 56.074 54.840 0.421 0.000 0.790 329 L CB 0.030 42.293 42.059 0.341 0.000 0.919 329 L HN 0.461 nan 8.230 nan 0.000 0.443 330 G N -0.733 108.265 108.800 0.329 0.000 2.650 330 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.214 330 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.214 330 G C 1.498 176.544 174.900 0.242 0.000 1.136 330 G CA 0.599 45.841 45.100 0.238 0.000 0.789 330 G HN 0.428 nan 8.290 nan 0.000 0.536 331 A N -0.116 122.811 122.820 0.179 0.000 2.275 331 A HA 0.496 4.816 4.320 -0.000 0.000 0.212 331 A C 0.834 178.468 177.584 0.083 0.000 1.201 331 A CA -0.292 51.747 52.037 0.004 0.000 0.843 331 A CB -0.013 18.746 19.000 -0.402 0.000 0.873 331 A HN 0.299 nan 8.150 nan 0.000 0.492 332 I N 0.659 121.385 120.570 0.261 0.000 2.474 332 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 332 I C -0.128 176.026 176.117 0.062 0.000 1.048 332 I CA -0.369 61.072 61.300 0.236 0.000 1.383 332 I CB 0.679 38.887 38.000 0.346 0.000 1.412 332 I HN 0.499 nan 8.210 nan 0.000 0.531 333 Y N 2.541 122.804 120.300 -0.061 0.000 2.689 333 Y HA 0.669 5.218 4.550 -0.000 0.000 0.333 333 Y C -1.468 174.310 175.900 -0.202 0.000 1.208 333 Y CA -1.283 56.719 58.100 -0.162 0.000 1.055 333 Y CB 1.114 39.531 38.460 -0.071 0.000 1.304 333 Y HN 0.417 nan 8.280 nan 0.000 0.455 334 E N 1.349 121.577 120.200 0.047 0.000 2.248 334 E HA 0.324 4.674 4.350 -0.000 0.000 0.267 334 E C -1.611 175.041 176.600 0.087 0.000 0.877 334 E CA -1.060 55.303 56.400 -0.062 0.000 0.759 334 E CB 2.026 31.626 29.700 -0.167 0.000 1.182 334 E HN 0.506 nan 8.360 nan 0.000 0.418 335 D N 1.034 121.478 120.400 0.073 0.000 2.277 335 D HA 0.223 4.863 4.640 -0.000 0.000 0.250 335 D C 0.495 176.814 176.300 0.032 0.000 1.032 335 D CA -0.311 53.739 54.000 0.084 0.000 0.947 335 D CB 2.075 42.953 40.800 0.129 0.000 1.159 335 D HN 0.280 nan 8.370 nan 0.000 0.460 336 V N -1.379 118.562 119.914 0.045 0.000 3.337 336 V HA 0.188 4.308 4.120 -0.000 0.000 0.307 336 V C 1.609 177.734 176.094 0.051 0.000 1.505 336 V CA -0.255 62.095 62.300 0.083 0.000 1.072 336 V CB 0.153 32.054 31.823 0.131 0.000 0.929 336 V HN 0.439 nan 8.190 nan 0.000 0.455 337 K N 0.699 121.100 120.400 0.002 0.000 2.089 337 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 337 K C 1.267 177.602 176.600 -0.442 0.000 1.048 337 K CA 2.543 58.735 56.287 -0.160 0.000 0.926 337 K CB -0.245 32.158 32.500 -0.162 0.000 0.714 337 K HN 0.661 nan 8.250 nan 0.000 0.448 338 Y N 0.203 120.362 120.300 -0.234 0.000 2.524 338 Y HA 0.238 4.788 4.550 -0.000 0.000 0.266 338 Y C 0.187 175.747 175.900 -0.567 0.000 1.180 338 Y CA -0.598 57.255 58.100 -0.412 0.000 1.244 338 Y CB 0.928 39.202 38.460 -0.309 0.000 1.125 338 Y HN -0.103 nan 8.280 nan 0.000 0.524 339 S N -1.159 114.405 115.700 -0.226 0.000 2.718 339 S HA 0.215 4.685 4.470 -0.000 0.000 0.300 339 S C -0.633 173.797 174.600 -0.285 0.000 1.117 339 S CA -0.763 57.274 58.200 -0.273 0.000 1.002 339 S CB 0.865 64.135 63.200 0.116 0.000 1.092 339 S HN 0.259 nan 8.310 nan 0.000 0.542 340 W N 2.725 123.713 121.300 -0.520 0.000 1.496 340 W HA 0.363 5.023 4.660 0.000 0.000 0.422 340 W C -1.104 174.813 176.519 -1.004 0.000 0.638 340 W CA -0.551 56.267 57.345 -0.878 0.000 2.105 340 W CB -1.300 27.199 29.460 -1.603 0.000 1.639 340 W HN 0.526 nan 8.180 nan 0.000 0.304 341 Y N 0.012 120.328 120.300 0.027 0.000 2.576 341 Y HA 0.537 5.087 4.550 -0.000 0.000 0.346 341 Y C 0.410 176.309 175.900 -0.001 0.000 1.018 341 Y CA -2.023 56.097 58.100 0.033 0.000 1.050 341 Y CB 0.498 38.989 38.460 0.053 0.000 1.280 341 Y HN 0.022 nan 8.280 nan 0.000 0.474 342 A N 3.309 126.226 122.820 0.161 0.000 2.537 342 A HA 0.262 4.582 4.320 -0.000 0.000 0.260 342 A C -2.437 175.189 177.584 0.069 0.000 1.082 342 A CA -0.946 51.131 52.037 0.067 0.000 0.765 342 A CB -1.028 18.008 19.000 0.060 0.000 1.019 342 A HN 0.416 nan 8.150 nan 0.000 0.507 343 P HA 0.159 nan 4.420 nan 0.000 0.264 343 P C 1.088 178.405 177.300 0.028 0.000 1.173 343 P CA 1.984 65.113 63.100 0.048 0.000 0.761 343 P CB 0.435 32.157 31.700 0.036 0.000 0.794 344 G N 1.632 110.443 108.800 0.019 0.000 2.192 344 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.193 344 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.193 344 G C 0.695 175.598 174.900 0.005 0.000 0.999 344 G CA -0.127 44.977 45.100 0.007 0.000 0.659 344 G HN 0.856 nan 8.290 nan 0.000 0.503 345 G N -0.007 108.801 108.800 0.014 0.000 3.690 345 G HA2 0.455 4.415 3.960 -0.000 0.000 0.283 345 G HA3 0.455 4.415 3.960 -0.000 0.000 0.283 345 G C -0.096 174.798 174.900 -0.009 0.000 1.057 345 G CA 0.183 45.284 45.100 0.002 0.000 0.821 345 G HN 0.334 nan 8.290 nan 0.000 0.526 346 D N 0.157 120.550 120.400 -0.011 0.000 2.344 346 D HA 0.404 5.044 4.640 -0.000 0.000 0.244 346 D C 1.392 177.656 176.300 -0.059 0.000 1.134 346 D CA 1.015 55.008 54.000 -0.012 0.000 0.930 346 D CB 1.331 42.123 40.800 -0.013 0.000 1.175 346 D HN 0.246 nan 8.370 nan 0.000 0.437 347 G N 0.752 109.506 108.800 -0.077 0.000 2.179 347 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 347 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 347 G C -0.004 174.797 174.900 -0.164 0.000 1.010 347 G CA 0.058 44.961 45.100 -0.330 0.000 0.736 347 G HN 0.326 nan 8.290 nan 0.000 0.513 348 K N 0.876 121.264 120.400 -0.020 0.000 2.276 348 K HA 0.216 4.536 4.320 -0.000 0.000 0.285 348 K C 0.466 177.072 176.600 0.009 0.000 1.062 348 K CA -0.661 55.618 56.287 -0.013 0.000 0.918 348 K CB 0.793 33.270 32.500 -0.039 0.000 1.055 348 K HN 0.497 nan 8.250 nan 0.000 0.477 349 H N 4.453 123.477 119.070 -0.077 0.000 2.815 349 H HA 0.023 4.579 4.556 -0.000 0.000 0.350 349 H C -1.677 173.460 175.328 -0.319 0.000 1.080 349 H CA -1.217 54.728 56.048 -0.171 0.000 1.433 349 H CB 1.262 30.949 29.762 -0.125 0.000 1.432 349 H HN 0.219 nan 8.280 nan 0.000 0.592 350 P HA -0.152 nan 4.420 nan 0.000 0.219 350 P C 0.807 177.827 177.300 -0.467 0.000 1.146 350 P CA 1.077 63.626 63.100 -0.918 0.000 0.808 350 P CB -0.064 30.446 31.700 -1.984 0.000 0.779 351 Y N 0.064 120.251 120.300 -0.189 0.000 2.421 351 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 351 Y C 1.349 177.256 175.900 0.012 0.000 1.136 351 Y CA 0.839 58.968 58.100 0.049 0.000 1.255 351 Y CB -0.763 37.801 38.460 0.172 0.000 0.991 351 Y HN 0.051 nan 8.280 nan 0.000 0.552 352 D N -0.972 119.512 120.400 0.139 0.000 2.462 352 D HA 0.153 4.793 4.640 -0.000 0.000 0.221 352 D C 0.981 177.287 176.300 0.010 0.000 1.173 352 D CA 0.124 54.164 54.000 0.067 0.000 0.831 352 D CB -0.043 40.789 40.800 0.054 0.000 1.001 352 D HN 0.137 nan 8.370 nan 0.000 0.499 353 G N 0.473 109.257 108.800 -0.028 0.000 2.554 353 G HA2 0.322 4.282 3.960 -0.000 0.000 0.238 353 G HA3 0.322 4.282 3.960 -0.000 0.000 0.238 353 G C 0.011 174.899 174.900 -0.020 0.000 1.259 353 G CA 0.049 45.114 45.100 -0.058 0.000 0.843 353 G HN 0.025 nan 8.290 nan 0.000 0.582 354 V N 0.710 120.601 119.914 -0.038 0.000 2.709 354 V HA 0.588 4.707 4.120 -0.000 0.000 0.308 354 V C -0.138 175.926 176.094 -0.050 0.000 1.062 354 V CA -0.651 61.640 62.300 -0.015 0.000 0.901 354 V CB 2.536 34.355 31.823 -0.006 0.000 1.003 354 V HN 0.821 nan 8.190 nan 0.000 0.425 355 T N 2.450 117.013 114.554 0.014 0.000 3.141 355 T HA 0.282 4.631 4.350 -0.000 0.000 0.377 355 T C -0.971 173.835 174.700 0.176 0.000 1.258 355 T CA -0.269 61.855 62.100 0.040 0.000 1.263 355 T CB 0.270 69.219 68.868 0.135 0.000 1.066 355 T HN 0.664 nan 8.240 nan 0.000 0.546 356 D N 4.434 124.968 120.400 0.223 0.000 2.432 356 D HA 0.297 4.937 4.640 -0.000 0.000 0.265 356 D C -2.385 174.099 176.300 0.305 0.000 1.160 356 D CA -2.126 52.005 54.000 0.218 0.000 0.911 356 D CB 1.362 42.244 40.800 0.137 0.000 1.052 356 D HN 0.155 nan 8.370 nan 0.000 0.508 357 P HA 0.168 nan 4.420 nan 0.000 0.271 357 P C -0.572 176.744 177.300 0.026 0.000 1.216 357 P CA -0.183 62.926 63.100 0.015 0.000 0.776 357 P CB 0.791 32.239 31.700 -0.420 0.000 0.881 358 K N 3.010 123.387 120.400 -0.038 0.000 2.690 358 K HA 0.202 4.522 4.320 -0.000 0.000 0.264 358 K C -1.691 174.810 176.600 -0.165 0.000 1.040 358 K CA -0.617 55.638 56.287 -0.054 0.000 0.946 358 K CB 0.987 33.452 32.500 -0.059 0.000 1.268 358 K HN 0.384 nan 8.250 nan 0.000 0.473 359 Y N 2.538 122.637 120.300 -0.335 0.000 2.300 359 Y HA 0.164 4.714 4.550 0.000 0.000 0.328 359 Y C 1.179 176.807 175.900 -0.453 0.000 1.270 359 Y CA 0.913 58.576 58.100 -0.728 0.000 1.352 359 Y CB 1.345 39.467 38.460 -0.563 0.000 1.286 359 Y HN 0.776 nan 8.280 nan 0.000 0.536 360 T N 0.122 113.973 114.554 -1.170 0.000 3.518 360 T HA 0.351 4.701 4.350 -0.000 0.000 0.211 360 T C -0.685 173.587 174.700 -0.714 0.000 0.940 360 T CA 0.129 61.877 62.100 -0.586 0.000 1.307 360 T CB 0.238 68.976 68.868 -0.216 0.000 1.392 360 T HN 0.651 nan 8.240 nan 0.000 0.382 361 K N -0.154 119.833 120.400 -0.688 0.000 2.642 361 K HA 0.602 4.922 4.320 -0.000 0.000 0.290 361 K C -1.782 174.755 176.600 -0.106 0.000 1.006 361 K CA -1.087 54.988 56.287 -0.354 0.000 0.869 361 K CB 0.938 33.375 32.500 -0.105 0.000 1.499 361 K HN 0.193 nan 8.250 nan 0.000 0.403 362 L N 2.450 123.714 121.223 0.069 0.000 2.490 362 L HA 0.111 4.451 4.340 -0.000 0.000 0.274 362 L C -0.493 176.452 176.870 0.125 0.000 1.201 362 L CA 1.457 56.409 54.840 0.188 0.000 0.869 362 L CB -0.623 41.532 42.059 0.160 0.000 1.123 362 L HN 0.781 nan 8.230 nan 0.000 0.484 363 D N 1.412 121.899 120.400 0.145 0.000 2.723 363 D HA -0.217 4.423 4.640 -0.000 0.000 0.236 363 D C -0.405 175.863 176.300 -0.053 0.000 1.138 363 D CA 1.067 55.060 54.000 -0.012 0.000 0.676 363 D CB -1.094 39.674 40.800 -0.053 0.000 1.069 363 D HN 0.657 nan 8.370 nan 0.000 0.430 364 D N 0.140 120.557 120.400 0.028 0.000 2.347 364 D HA 0.181 4.821 4.640 -0.000 0.000 0.235 364 D C 0.916 177.217 176.300 0.002 0.000 1.149 364 D CA -0.354 53.658 54.000 0.020 0.000 0.850 364 D CB 0.732 41.588 40.800 0.093 0.000 1.061 364 D HN 0.009 nan 8.370 nan 0.000 0.487 365 K N 2.105 122.453 120.400 -0.087 0.000 2.504 365 K HA -0.024 4.296 4.320 -0.000 0.000 0.195 365 K C 0.453 177.174 176.600 0.202 0.000 1.036 365 K CA 0.544 56.770 56.287 -0.102 0.000 0.984 365 K CB 0.464 32.818 32.500 -0.243 0.000 0.788 365 K HN 0.417 nan 8.250 nan 0.000 0.488 366 D N -0.609 119.842 120.400 0.085 0.000 2.354 366 D HA 0.008 4.648 4.640 -0.000 0.000 0.209 366 D C -0.110 175.856 176.300 -0.557 0.000 1.015 366 D CA 0.716 54.627 54.000 -0.148 0.000 0.867 366 D CB 0.434 41.094 40.800 -0.233 0.000 0.933 366 D HN 0.222 nan 8.370 nan 0.000 0.520 367 H N -0.091 118.940 119.070 -0.064 0.000 3.275 367 H HA 0.088 4.644 4.556 0.000 0.000 0.326 367 H C -0.748 174.162 175.328 -0.697 0.000 1.096 367 H CA -0.344 55.456 56.048 -0.413 0.000 1.579 367 H CB 0.392 29.949 29.762 -0.342 0.000 1.834 367 H HN 0.083 nan 8.280 nan 0.000 0.510 368 Y N 0.636 120.384 120.300 -0.920 0.000 2.767 368 Y HA 0.538 5.088 4.550 0.000 0.000 0.254 368 Y C -0.246 174.879 175.900 -1.292 0.000 1.133 368 Y CA -0.617 56.893 58.100 -0.984 0.000 1.225 368 Y CB 0.809 39.077 38.460 -0.320 0.000 1.312 368 Y HN 0.280 nan 8.280 nan 0.000 0.560 369 S N -0.647 113.995 115.700 -1.763 0.000 2.537 369 S HA 0.265 4.735 4.470 -0.000 0.000 0.270 369 S C -0.993 173.340 174.600 -0.446 0.000 1.142 369 S CA -0.689 57.013 58.200 -0.830 0.000 0.870 369 S CB 0.379 63.313 63.200 -0.442 0.000 1.112 369 S HN 0.424 nan 8.310 nan 0.000 0.466 370 W N 2.754 124.204 121.300 0.249 0.000 2.905 370 W HA 0.282 4.942 4.660 0.000 0.000 0.251 370 W C 0.987 177.693 176.519 0.311 0.000 1.305 370 W CA -0.337 57.197 57.345 0.315 0.000 1.465 370 W CB 0.210 29.929 29.460 0.433 0.000 1.122 370 W HN 0.298 nan 8.180 nan 0.000 0.659 371 M N 1.538 121.358 119.600 0.367 0.000 2.217 371 M HA 0.106 4.586 4.480 -0.000 0.000 0.354 371 M C 0.661 177.093 176.300 0.219 0.000 1.225 371 M CA 0.339 55.795 55.300 0.260 0.000 1.137 371 M CB 0.796 33.482 32.600 0.144 0.000 1.576 371 M HN -0.195 nan 8.290 nan 0.000 0.461 372 K N 1.370 121.872 120.400 0.171 0.000 2.132 372 K HA 0.435 4.755 4.320 -0.000 0.000 0.240 372 K C -0.212 176.363 176.600 -0.042 0.000 1.036 372 K CA -0.361 55.950 56.287 0.040 0.000 0.888 372 K CB 0.497 32.947 32.500 -0.083 0.000 1.071 372 K HN 0.748 nan 8.250 nan 0.000 0.502 373 A N 2.637 125.410 122.820 -0.078 0.000 2.399 373 A HA 0.372 4.692 4.320 -0.000 0.000 0.327 373 A C -2.491 174.952 177.584 -0.234 0.000 1.367 373 A CA -1.749 50.214 52.037 -0.123 0.000 0.842 373 A CB 0.324 19.288 19.000 -0.060 0.000 1.142 373 A HN 0.288 nan 8.150 nan 0.000 0.495 374 P HA 0.426 nan 4.420 nan 0.000 0.276 374 P C -0.460 176.450 177.300 -0.650 0.000 1.230 374 P CA -0.138 62.484 63.100 -0.797 0.000 0.776 374 P CB 0.835 31.571 31.700 -1.607 0.000 0.888 375 R N 2.103 122.230 120.500 -0.622 0.000 2.837 375 R HA 0.469 4.809 4.340 -0.000 0.000 0.271 375 R C -1.424 174.736 176.300 -0.234 0.000 0.993 375 R CA -0.860 55.026 56.100 -0.357 0.000 0.931 375 R CB 1.536 31.550 30.300 -0.477 0.000 1.206 375 R HN 0.481 nan 8.270 nan 0.000 0.474 376 Y N 1.601 121.882 120.300 -0.032 0.000 2.426 376 Y HA 0.194 4.744 4.550 -0.000 0.000 0.325 376 Y C -0.151 175.797 175.900 0.082 0.000 0.989 376 Y CA -0.425 57.727 58.100 0.087 0.000 1.284 376 Y CB 0.594 39.154 38.460 0.166 0.000 1.104 376 Y HN 0.685 nan 8.280 nan 0.000 0.481 377 K N 4.180 124.508 120.400 -0.120 0.000 3.016 377 K HA -0.262 4.058 4.320 -0.000 0.000 0.262 377 K C 0.962 177.647 176.600 0.140 0.000 1.043 377 K CA 1.028 57.327 56.287 0.021 0.000 0.761 377 K CB -1.607 30.836 32.500 -0.094 0.000 1.230 377 K HN 1.262 nan 8.250 nan 0.000 0.485 378 G N -0.382 108.535 108.800 0.196 0.000 2.195 378 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.246 378 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.246 378 G C -0.074 174.894 174.900 0.113 0.000 0.984 378 G CA 0.549 45.767 45.100 0.196 0.000 0.633 378 G HN 0.282 nan 8.290 nan 0.000 0.525 379 K N 0.849 121.320 120.400 0.118 0.000 2.138 379 K HA 0.716 5.035 4.320 -0.000 0.000 0.263 379 K C 0.513 177.191 176.600 0.130 0.000 0.965 379 K CA -0.025 56.329 56.287 0.111 0.000 0.868 379 K CB 1.860 34.436 32.500 0.126 0.000 1.083 379 K HN 0.450 nan 8.250 nan 0.000 0.443 380 A N 3.492 126.363 122.820 0.085 0.000 2.407 380 A HA 0.411 4.731 4.320 -0.000 0.000 0.248 380 A C -0.277 177.373 177.584 0.109 0.000 1.082 380 A CA -0.056 52.048 52.037 0.113 0.000 0.785 380 A CB 0.278 19.306 19.000 0.048 0.000 1.020 380 A HN 0.571 nan 8.150 nan 0.000 0.489 381 M N 1.849 121.563 119.600 0.189 0.000 2.204 381 M HA 0.272 4.752 4.480 -0.000 0.000 0.293 381 M C -0.365 175.950 176.300 0.026 0.000 0.994 381 M CA -0.222 55.081 55.300 0.005 0.000 0.925 381 M CB 1.521 33.980 32.600 -0.235 0.000 1.577 381 M HN 0.955 nan 8.290 nan 0.000 0.439 382 E N 3.196 123.379 120.200 -0.028 0.000 2.290 382 E HA 0.447 4.797 4.350 -0.000 0.000 0.277 382 E C -0.879 175.771 176.600 0.083 0.000 1.035 382 E CA -0.510 55.961 56.400 0.118 0.000 0.873 382 E CB 1.001 30.804 29.700 0.171 0.000 1.029 382 E HN 0.538 nan 8.360 nan 0.000 0.419 383 V N 1.446 121.412 119.914 0.088 0.000 3.103 383 V HA 1.004 5.124 4.120 -0.000 0.000 0.318 383 V C 0.444 176.589 176.094 0.084 0.000 1.114 383 V CA 0.200 62.489 62.300 -0.019 0.000 1.020 383 V CB 1.037 32.734 31.823 -0.210 0.000 1.085 383 V HN 1.016 nan 8.190 nan 0.000 0.446 384 G N 1.725 110.548 108.800 0.038 0.000 2.362 384 G HA2 0.029 3.989 3.960 -0.000 0.000 0.517 384 G HA3 0.029 3.989 3.960 -0.000 0.000 0.517 384 G C -2.534 172.398 174.900 0.053 0.000 1.256 384 G CA -0.053 45.083 45.100 0.059 0.000 1.027 384 G HN 0.638 nan 8.290 nan 0.000 0.491 385 P HA -0.042 nan 4.420 nan 0.000 0.216 385 P C 2.225 179.496 177.300 -0.048 0.000 1.150 385 P CA 1.490 64.616 63.100 0.042 0.000 0.843 385 P CB 0.095 31.768 31.700 -0.045 0.000 0.787 386 L N -0.613 120.553 121.223 -0.096 0.000 2.056 386 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 386 L C 2.225 178.951 176.870 -0.239 0.000 1.078 386 L CA 1.874 56.583 54.840 -0.218 0.000 0.749 386 L CB -1.537 40.447 42.059 -0.125 0.000 0.901 386 L HN -0.129 nan 8.230 nan 0.000 0.433 387 A N -0.178 122.625 122.820 -0.028 0.000 1.865 387 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 387 A C 2.435 179.961 177.584 -0.097 0.000 1.191 387 A CA 2.043 54.084 52.037 0.007 0.000 0.623 387 A CB -0.620 18.455 19.000 0.125 0.000 0.826 387 A HN 0.493 nan 8.150 nan 0.000 0.444 388 R N -1.178 119.268 120.500 -0.090 0.000 2.096 388 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 388 R C 2.306 178.350 176.300 -0.426 0.000 1.127 388 R CA 1.772 57.772 56.100 -0.168 0.000 0.968 388 R CB -0.725 29.571 30.300 -0.006 0.000 0.861 388 R HN 0.559 nan 8.270 nan 0.000 0.440 389 T N 0.667 115.012 114.554 -0.349 0.000 2.737 389 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 389 T C 1.543 176.029 174.700 -0.357 0.000 1.038 389 T CA 1.281 63.147 62.100 -0.389 0.000 1.144 389 T CB -0.281 68.429 68.868 -0.263 0.000 0.866 389 T HN 0.158 nan 8.240 nan 0.000 0.434 390 F N 0.648 120.398 119.950 -0.334 0.000 2.102 390 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 390 F C 2.193 177.886 175.800 -0.178 0.000 1.105 390 F CA 0.730 58.554 58.000 -0.293 0.000 1.239 390 F CB -0.326 38.346 39.000 -0.547 0.000 0.991 390 F HN 0.101 nan 8.300 nan 0.000 0.474 391 I N -0.219 120.333 120.570 -0.029 0.000 2.142 391 I HA -0.310 3.859 4.170 -0.000 0.000 0.240 391 I C 2.651 178.697 176.117 -0.117 0.000 1.078 391 I CA 1.258 62.525 61.300 -0.056 0.000 1.343 391 I CB -0.710 37.247 38.000 -0.072 0.000 1.046 391 I HN 0.081 nan 8.210 nan 0.000 0.405 392 A N -0.112 122.524 122.820 -0.307 0.000 1.902 392 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 392 A C 2.316 179.819 177.584 -0.136 0.000 1.181 392 A CA 1.632 53.446 52.037 -0.372 0.000 0.623 392 A CB -1.094 17.272 19.000 -1.056 0.000 0.818 392 A HN 0.504 nan 8.150 nan 0.000 0.443 393 Y N 0.583 120.770 120.300 -0.188 0.000 2.145 393 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 393 Y C 2.707 178.599 175.900 -0.015 0.000 1.145 393 Y CA 1.391 59.464 58.100 -0.046 0.000 1.148 393 Y CB -0.579 37.866 38.460 -0.025 0.000 0.981 393 Y HN 0.307 nan 8.280 nan 0.000 0.507 394 A N 0.020 122.885 122.820 0.074 0.000 1.978 394 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 394 A C 2.106 179.653 177.584 -0.063 0.000 1.170 394 A CA 1.890 53.929 52.037 0.002 0.000 0.636 394 A CB -0.517 18.518 19.000 0.059 0.000 0.810 394 A HN 0.518 nan 8.150 nan 0.000 0.448 395 K N -1.609 118.755 120.400 -0.061 0.000 2.426 395 K HA 0.192 4.512 4.320 -0.000 0.000 0.193 395 K C 0.926 177.485 176.600 -0.068 0.000 1.028 395 K CA 0.473 56.728 56.287 -0.053 0.000 1.047 395 K CB -0.026 32.452 32.500 -0.037 0.000 0.821 395 K HN 0.661 nan 8.250 nan 0.000 0.513 396 G N 2.239 110.970 108.800 -0.115 0.000 2.160 396 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 396 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 396 G C -0.155 174.717 174.900 -0.047 0.000 1.022 396 G CA -0.135 44.895 45.100 -0.118 0.000 0.741 396 G HN 0.303 nan 8.290 nan 0.000 0.508 397 Q N -0.065 119.728 119.800 -0.012 0.000 2.244 397 Q HA 0.122 4.462 4.340 -0.000 0.000 0.278 397 Q C -0.862 175.191 176.000 0.089 0.000 1.093 397 Q CA -0.843 54.997 55.803 0.061 0.000 0.916 397 Q CB 0.910 29.702 28.738 0.090 0.000 1.159 397 Q HN 0.266 nan 8.270 nan 0.000 0.384 398 P HA -0.142 nan 4.420 nan 0.000 0.216 398 P C 0.414 177.728 177.300 0.024 0.000 1.150 398 P CA 1.010 64.126 63.100 0.025 0.000 0.837 398 P CB 0.372 32.077 31.700 0.009 0.000 0.786 399 D N -1.429 118.989 120.400 0.030 0.000 2.097 399 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 399 D C 1.776 178.015 176.300 -0.103 0.000 0.989 399 D CA 1.168 55.129 54.000 -0.064 0.000 0.827 399 D CB -0.816 39.923 40.800 -0.102 0.000 0.966 399 D HN 0.172 nan 8.370 nan 0.000 0.456 400 F N 1.060 120.964 119.950 -0.077 0.000 2.206 400 F HA -0.038 4.488 4.527 -0.000 0.000 0.298 400 F C 2.371 178.204 175.800 0.054 0.000 1.090 400 F CA 0.820 58.782 58.000 -0.064 0.000 1.323 400 F CB -0.063 38.886 39.000 -0.084 0.000 1.028 400 F HN -0.154 nan 8.300 nan 0.000 0.492 401 K N 1.120 121.657 120.400 0.229 0.000 2.032 401 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 401 K C 2.261 178.943 176.600 0.136 0.000 1.048 401 K CA 1.858 58.255 56.287 0.183 0.000 0.927 401 K CB -0.225 32.270 32.500 -0.009 0.000 0.712 401 K HN 0.170 nan 8.250 nan 0.000 0.441 402 K N 0.357 120.779 120.400 0.037 0.000 2.002 402 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 402 K C 1.879 178.451 176.600 -0.046 0.000 1.048 402 K CA 1.681 57.959 56.287 -0.014 0.000 0.930 402 K CB -0.017 32.454 32.500 -0.048 0.000 0.714 402 K HN 0.068 nan 8.250 nan 0.000 0.438 403 V N 0.987 120.843 119.914 -0.096 0.000 2.453 403 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 403 V C 2.406 178.416 176.094 -0.141 0.000 1.048 403 V CA 1.261 63.468 62.300 -0.156 0.000 1.049 403 V CB -0.040 31.629 31.823 -0.258 0.000 0.672 403 V HN 0.169 nan 8.190 nan 0.000 0.457 404 V N 0.381 120.238 119.914 -0.096 0.000 2.295 404 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 404 V C 2.329 178.342 176.094 -0.134 0.000 1.049 404 V CA 2.310 64.511 62.300 -0.165 0.000 1.024 404 V CB -0.699 30.960 31.823 -0.274 0.000 0.648 404 V HN 0.533 nan 8.190 nan 0.000 0.447 405 D N -0.615 119.779 120.400 -0.010 0.000 2.144 405 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 405 D C 2.066 178.336 176.300 -0.049 0.000 0.984 405 D CA 1.165 55.166 54.000 0.001 0.000 0.834 405 D CB -0.345 40.493 40.800 0.063 0.000 0.955 405 D HN 0.272 nan 8.370 nan 0.000 0.465 406 M N 0.739 120.298 119.600 -0.068 0.000 2.080 406 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 406 M C 1.931 178.166 176.300 -0.107 0.000 1.068 406 M CA 1.203 56.451 55.300 -0.087 0.000 1.109 406 M CB -0.392 32.146 32.600 -0.104 0.000 1.342 406 M HN -0.118 nan 8.290 nan 0.000 0.405 407 V N 1.091 120.924 119.914 -0.135 0.000 2.307 407 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 407 V C 2.618 178.635 176.094 -0.130 0.000 1.045 407 V CA 1.526 63.734 62.300 -0.153 0.000 1.024 407 V CB -0.726 30.980 31.823 -0.194 0.000 0.651 407 V HN 0.494 nan 8.190 nan 0.000 0.449 408 L N 0.340 121.487 121.223 -0.126 0.000 2.083 408 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 408 L C 2.641 179.468 176.870 -0.071 0.000 1.083 408 L CA 1.680 56.460 54.840 -0.101 0.000 0.752 408 L CB -1.214 40.786 42.059 -0.099 0.000 0.899 408 L HN 0.470 nan 8.230 nan 0.000 0.433 409 G N -0.127 108.634 108.800 -0.065 0.000 2.421 409 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 409 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 409 G C 1.723 176.585 174.900 -0.062 0.000 1.171 409 G CA 0.337 45.404 45.100 -0.054 0.000 0.775 409 G HN 0.126 nan 8.290 nan 0.000 0.543 410 K N 0.088 120.442 120.400 -0.076 0.000 2.097 410 K HA 0.106 4.426 4.320 -0.000 0.000 0.206 410 K C 2.443 178.994 176.600 -0.081 0.000 1.049 410 K CA 0.597 56.836 56.287 -0.080 0.000 0.933 410 K CB -0.327 32.117 32.500 -0.094 0.000 0.717 410 K HN 0.344 nan 8.250 nan 0.000 0.442 411 L N 0.248 121.421 121.223 -0.082 0.000 2.375 411 L HA 0.018 4.358 4.340 -0.000 0.000 0.215 411 L C 0.384 177.218 176.870 -0.061 0.000 1.108 411 L CA 0.091 54.885 54.840 -0.076 0.000 0.830 411 L CB -0.086 41.927 42.059 -0.077 0.000 0.959 411 L HN 0.019 nan 8.230 nan 0.000 0.457 412 S N 0.042 115.709 115.700 -0.055 0.000 3.749 412 S HA -0.102 4.368 4.470 -0.000 0.000 0.348 412 S C -0.127 174.455 174.600 -0.031 0.000 1.045 412 S CA 0.567 58.743 58.200 -0.041 0.000 1.051 412 S CB -1.622 61.553 63.200 -0.041 0.000 0.898 412 S HN 0.358 nan 8.310 nan 0.000 0.472 413 V N -1.707 118.188 119.914 -0.033 0.000 2.823 413 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 413 V C -2.226 173.857 176.094 -0.019 0.000 1.072 413 V CA -2.369 59.919 62.300 -0.020 0.000 0.937 413 V CB 1.918 33.729 31.823 -0.020 0.000 1.013 413 V HN 0.067 nan 8.190 nan 0.000 0.430 414 P HA 0.300 nan 4.420 nan 0.000 0.274 414 P C 0.727 178.028 177.300 0.000 0.000 1.246 414 P CA 0.151 63.258 63.100 0.012 0.000 0.795 414 P CB 1.405 33.126 31.700 0.035 0.000 1.006 415 A N 1.489 124.312 122.820 0.004 0.000 2.019 415 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 415 A C 1.983 179.598 177.584 0.052 0.000 1.164 415 A CA 2.265 54.281 52.037 -0.035 0.000 0.644 415 A CB -1.940 17.047 19.000 -0.021 0.000 0.805 415 A HN 0.705 nan 8.150 nan 0.000 0.449 416 T N -2.201 112.424 114.554 0.119 0.000 2.881 416 T HA 0.055 4.405 4.350 -0.000 0.000 0.270 416 T C 1.730 176.557 174.700 0.211 0.000 1.068 416 T CA 1.312 63.553 62.100 0.234 0.000 1.131 416 T CB -0.485 68.497 68.868 0.191 0.000 0.871 416 T HN 0.587 nan 8.240 nan 0.000 0.479 417 A N 1.102 123.983 122.820 0.102 0.000 2.216 417 A HA 0.306 4.626 4.320 -0.000 0.000 0.214 417 A C 2.219 179.840 177.584 0.061 0.000 1.160 417 A CA 0.564 52.650 52.037 0.083 0.000 0.725 417 A CB -0.803 18.222 19.000 0.041 0.000 0.784 417 A HN 0.603 nan 8.150 nan 0.000 0.472 418 L N -0.722 120.505 121.223 0.007 0.000 2.395 418 L HA -0.018 4.322 4.340 -0.000 0.000 0.218 418 L C 0.512 177.422 176.870 0.067 0.000 1.130 418 L CA 0.104 54.889 54.840 -0.092 0.000 0.826 418 L CB -0.466 41.354 42.059 -0.398 0.000 0.941 418 L HN 0.396 nan 8.230 nan 0.000 0.451 419 H N 1.477 120.767 119.070 0.367 0.000 3.195 419 H HA 0.233 4.789 4.556 -0.000 0.000 0.241 419 H C 0.226 175.684 175.328 0.217 0.000 1.823 419 H CA 0.317 56.573 56.048 0.347 0.000 1.466 419 H CB -0.305 29.589 29.762 0.220 0.000 1.819 419 H HN 0.290 nan 8.280 nan 0.000 0.575 420 S N -0.749 115.106 115.700 0.259 0.000 2.643 420 S HA 0.087 4.556 4.470 -0.000 0.000 0.266 420 S C 0.811 175.521 174.600 0.183 0.000 1.130 420 S CA -0.685 57.639 58.200 0.207 0.000 0.817 420 S CB 1.311 64.623 63.200 0.187 0.000 1.107 420 S HN 0.143 nan 8.310 nan 0.000 0.471 421 T N 1.091 115.807 114.554 0.269 0.000 2.821 421 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 421 T C 1.793 176.659 174.700 0.277 0.000 1.046 421 T CA 1.566 63.859 62.100 0.323 0.000 1.139 421 T CB -0.671 68.549 68.868 0.586 0.000 0.871 421 T HN 0.530 nan 8.240 nan 0.000 0.454 422 L N 0.672 122.065 121.223 0.284 0.000 2.017 422 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 422 L C 2.586 179.460 176.870 0.006 0.000 1.073 422 L CA 1.859 56.765 54.840 0.111 0.000 0.745 422 L CB -0.832 41.313 42.059 0.143 0.000 0.894 422 L HN 0.323 nan 8.230 nan 0.000 0.432 423 G N -0.664 108.143 108.800 0.011 0.000 2.418 423 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 423 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 423 G C 1.697 176.518 174.900 -0.133 0.000 1.158 423 G CA 0.843 45.885 45.100 -0.096 0.000 0.771 423 G HN 0.398 nan 8.290 nan 0.000 0.545 424 R N -0.256 120.203 120.500 -0.067 0.000 2.081 424 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 424 R C 2.699 178.958 176.300 -0.068 0.000 1.131 424 R CA 1.933 57.970 56.100 -0.105 0.000 0.960 424 R CB -0.401 29.802 30.300 -0.162 0.000 0.856 424 R HN 0.359 nan 8.270 nan 0.000 0.436 425 T N 0.246 114.808 114.554 0.014 0.000 2.737 425 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 425 T C 1.820 176.489 174.700 -0.051 0.000 1.038 425 T CA 1.191 63.336 62.100 0.075 0.000 1.144 425 T CB -0.268 68.654 68.868 0.089 0.000 0.866 425 T HN 0.416 nan 8.240 nan 0.000 0.434 426 A N 1.615 124.356 122.820 -0.131 0.000 1.902 426 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 426 A C 2.663 180.110 177.584 -0.229 0.000 1.181 426 A CA 1.798 53.711 52.037 -0.207 0.000 0.623 426 A CB -1.145 17.728 19.000 -0.211 0.000 0.818 426 A HN 0.500 nan 8.150 nan 0.000 0.443 427 A N -0.256 122.433 122.820 -0.219 0.000 1.940 427 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 427 A C 2.221 179.713 177.584 -0.153 0.000 1.176 427 A CA 1.870 53.781 52.037 -0.210 0.000 0.631 427 A CB -0.515 18.337 19.000 -0.247 0.000 0.814 427 A HN 0.576 nan 8.150 nan 0.000 0.446 428 R N -0.661 119.738 120.500 -0.169 0.000 2.091 428 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 428 R C 2.213 178.424 176.300 -0.149 0.000 1.136 428 R CA 1.700 57.652 56.100 -0.247 0.000 0.959 428 R CB -0.630 29.517 30.300 -0.256 0.000 0.856 428 R HN 0.466 nan 8.270 nan 0.000 0.437 429 G N 0.557 109.216 108.800 -0.234 0.000 2.394 429 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.215 429 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.215 429 G C 1.452 176.119 174.900 -0.389 0.000 1.165 429 G CA 0.642 45.407 45.100 -0.560 0.000 0.784 429 G HN 0.251 nan 8.290 nan 0.000 0.535 430 I N 1.512 121.898 120.570 -0.306 0.000 2.118 430 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 430 I C 2.968 178.919 176.117 -0.277 0.000 1.070 430 I CA 2.042 63.166 61.300 -0.293 0.000 1.327 430 I CB -0.244 37.597 38.000 -0.265 0.000 1.034 430 I HN 0.486 nan 8.210 nan 0.000 0.405 431 E N 0.177 120.300 120.200 -0.129 0.000 2.208 431 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 431 E C 1.834 178.557 176.600 0.205 0.000 0.988 431 E CA 1.606 58.000 56.400 -0.009 0.000 0.828 431 E CB -0.444 29.464 29.700 0.347 0.000 0.763 431 E HN 0.391 nan 8.360 nan 0.000 0.478 432 T N 1.212 115.904 114.554 0.231 0.000 2.746 432 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 432 T C 2.072 176.820 174.700 0.081 0.000 1.039 432 T CA 1.531 63.799 62.100 0.280 0.000 1.142 432 T CB -0.329 68.776 68.868 0.395 0.000 0.866 432 T HN 0.421 nan 8.240 nan 0.000 0.444 433 A N 1.086 123.859 122.820 -0.078 0.000 1.933 433 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 433 A C 2.289 179.783 177.584 -0.151 0.000 1.175 433 A CA 1.223 53.177 52.037 -0.139 0.000 0.628 433 A CB -0.771 18.097 19.000 -0.220 0.000 0.814 433 A HN 0.537 nan 8.150 nan 0.000 0.444 434 I N -0.734 119.719 120.570 -0.195 0.000 2.252 434 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 434 I C 2.341 178.394 176.117 -0.105 0.000 1.102 434 I CA 0.885 62.054 61.300 -0.219 0.000 1.385 434 I CB -0.378 37.346 38.000 -0.460 0.000 1.064 434 I HN 0.137 nan 8.210 nan 0.000 0.414 435 V N 0.298 120.237 119.914 0.041 0.000 2.255 435 V HA -0.367 3.753 4.120 -0.000 0.000 0.247 435 V C 2.644 178.655 176.094 -0.138 0.000 1.051 435 V CA 2.056 64.335 62.300 -0.036 0.000 1.018 435 V CB -0.621 31.255 31.823 0.089 0.000 0.641 435 V HN 0.585 nan 8.190 nan 0.000 0.445 436 c N 0.141 118.701 118.600 -0.068 0.000 2.401 436 c HA -0.186 4.384 4.570 -0.000 0.000 0.276 436 c C 3.008 176.997 174.090 -0.168 0.000 1.233 436 c CA 0.992 57.268 56.329 -0.089 0.000 1.753 436 c CB -1.367 41.115 42.510 -0.046 0.000 2.029 436 c HN 0.652 nan 8.230 nan 0.000 0.478 437 A N 0.010 122.708 122.820 -0.203 0.000 2.121 437 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 437 A C 1.797 179.176 177.584 -0.341 0.000 1.154 437 A CA 1.356 53.254 52.037 -0.231 0.000 0.679 437 A CB -0.382 18.491 19.000 -0.211 0.000 0.795 437 A HN 0.744 nan 8.150 nan 0.000 0.458 438 N N -1.067 117.317 118.700 -0.527 0.000 2.254 438 N HA 0.067 4.807 4.740 -0.000 0.000 0.190 438 N C 1.224 176.233 175.510 -0.836 0.000 1.107 438 N CA 0.100 52.589 53.050 -0.936 0.000 0.869 438 N CB 0.081 37.557 38.487 -1.685 0.000 0.983 438 N HN 0.269 nan 8.380 nan 0.000 0.487 439 M N 1.181 120.539 119.600 -0.402 0.000 2.080 439 M HA -0.133 4.347 4.480 -0.000 0.000 0.260 439 M C 2.078 178.347 176.300 -0.052 0.000 1.068 439 M CA 1.395 56.632 55.300 -0.106 0.000 1.109 439 M CB -0.978 31.574 32.600 -0.079 0.000 1.342 439 M HN 0.192 nan 8.290 nan 0.000 0.405 440 E N 0.403 120.534 120.200 -0.114 0.000 2.051 440 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 440 E C 2.109 178.687 176.600 -0.037 0.000 0.991 440 E CA 1.559 57.923 56.400 -0.060 0.000 0.799 440 E CB 0.006 29.660 29.700 -0.076 0.000 0.748 440 E HN 0.436 nan 8.360 nan 0.000 0.449 441 K N -0.255 120.075 120.400 -0.117 0.000 2.032 441 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 441 K C 1.926 178.566 176.600 0.068 0.000 1.048 441 K CA 1.663 57.900 56.287 -0.082 0.000 0.927 441 K CB -0.234 32.144 32.500 -0.204 0.000 0.712 441 K HN 0.234 nan 8.250 nan 0.000 0.441 442 W N 1.206 122.493 121.300 -0.022 0.000 2.358 442 W HA -0.081 4.578 4.660 -0.000 0.000 0.303 442 W C 2.042 178.576 176.519 0.025 0.000 1.208 442 W CA 0.599 57.939 57.345 -0.008 0.000 1.274 442 W CB -0.796 28.645 29.460 -0.031 0.000 1.138 442 W HN 0.102 nan 8.180 nan 0.000 0.515 443 I N 0.278 121.018 120.570 0.283 0.000 2.226 443 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 443 I C 2.532 178.733 176.117 0.140 0.000 1.100 443 I CA 1.662 63.094 61.300 0.219 0.000 1.374 443 I CB -0.592 37.540 38.000 0.221 0.000 1.057 443 I HN -0.110 nan 8.210 nan 0.000 0.413 444 K N 1.179 121.643 120.400 0.107 0.000 2.057 444 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 444 K C 2.112 178.757 176.600 0.076 0.000 1.049 444 K CA 1.772 58.103 56.287 0.073 0.000 0.931 444 K CB -0.124 32.403 32.500 0.046 0.000 0.714 444 K HN 0.313 nan 8.250 nan 0.000 0.440 445 E N 0.507 120.768 120.200 0.101 0.000 2.058 445 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 445 E C 2.061 178.705 176.600 0.074 0.000 0.997 445 E CA 1.560 58.017 56.400 0.094 0.000 0.801 445 E CB -0.121 29.660 29.700 0.133 0.000 0.746 445 E HN 0.406 nan 8.360 nan 0.000 0.450 446 M N 0.042 119.688 119.600 0.077 0.000 2.156 446 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 446 M C 2.272 178.594 176.300 0.038 0.000 1.067 446 M CA 1.497 56.825 55.300 0.045 0.000 1.131 446 M CB -0.054 32.562 32.600 0.027 0.000 1.368 446 M HN 0.240 nan 8.290 nan 0.000 0.416 447 A N 0.638 123.486 122.820 0.047 0.000 1.892 447 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 447 A C 1.629 179.234 177.584 0.036 0.000 1.188 447 A CA 2.346 54.407 52.037 0.039 0.000 0.631 447 A CB -1.007 18.021 19.000 0.048 0.000 0.822 447 A HN 0.553 nan 8.150 nan 0.000 0.447 448 D N -0.896 119.527 120.400 0.039 0.000 2.117 448 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 448 D C 2.291 178.611 176.300 0.033 0.000 0.982 448 D CA 1.494 55.514 54.000 0.034 0.000 0.828 448 D CB -0.478 40.343 40.800 0.034 0.000 0.967 448 D HN 0.393 nan 8.370 nan 0.000 0.464 449 S N -0.187 115.534 115.700 0.035 0.000 2.356 449 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 449 S C 2.122 176.743 174.600 0.036 0.000 1.032 449 S CA 1.829 60.049 58.200 0.034 0.000 1.005 449 S CB -0.583 62.638 63.200 0.034 0.000 0.867 449 S HN 0.317 nan 8.310 nan 0.000 0.449 450 G N 0.361 109.182 108.800 0.035 0.000 2.422 450 G HA2 0.042 4.002 3.960 -0.000 0.000 0.218 450 G HA3 0.042 4.002 3.960 -0.000 0.000 0.218 450 G C 1.594 176.519 174.900 0.043 0.000 1.140 450 G CA 0.841 45.967 45.100 0.042 0.000 0.775 450 G HN 0.680 nan 8.290 nan 0.000 0.545 451 A N 0.468 123.309 122.820 0.035 0.000 2.015 451 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 451 A C 2.278 179.879 177.584 0.029 0.000 1.163 451 A CA 1.706 53.761 52.037 0.030 0.000 0.646 451 A CB -0.175 18.841 19.000 0.026 0.000 0.806 451 A HN 0.382 nan 8.150 nan 0.000 0.448 452 K N -1.374 119.044 120.400 0.030 0.000 2.166 452 K HA 0.039 4.358 4.320 -0.000 0.000 0.201 452 K C -0.435 176.182 176.600 0.030 0.000 1.052 452 K CA 0.924 57.227 56.287 0.027 0.000 0.969 452 K CB 0.265 32.781 32.500 0.026 0.000 0.761 452 K HN 0.447 nan 8.250 nan 0.000 0.459 453 D N -0.167 120.256 120.400 0.038 0.000 2.738 453 D HA 0.008 4.648 4.640 -0.000 0.000 0.218 453 D C -0.934 175.406 176.300 0.066 0.000 1.345 453 D CA -0.546 53.481 54.000 0.045 0.000 0.943 453 D CB 0.566 41.391 40.800 0.041 0.000 1.514 453 D HN 0.166 nan 8.370 nan 0.000 0.585 454 N N 1.705 120.457 118.700 0.087 0.000 2.322 454 N HA 0.035 4.774 4.740 -0.000 0.000 0.216 454 N C -0.391 175.259 175.510 0.233 0.000 1.144 454 N CA -0.497 52.645 53.050 0.152 0.000 0.830 454 N CB 0.249 38.846 38.487 0.182 0.000 1.034 454 N HN 0.126 nan 8.380 nan 0.000 0.484 455 T N 1.369 116.017 114.554 0.158 0.000 2.822 455 T HA -0.029 4.321 4.350 -0.000 0.000 0.288 455 T C 0.618 175.395 174.700 0.129 0.000 0.991 455 T CA 0.149 62.347 62.100 0.162 0.000 1.176 455 T CB 0.969 69.895 68.868 0.096 0.000 0.951 455 T HN 0.262 nan 8.240 nan 0.000 0.526 456 L N 3.473 124.774 121.223 0.130 0.000 3.076 456 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 456 L C 0.089 176.939 176.870 -0.033 0.000 1.152 456 L CA 0.255 55.077 54.840 -0.031 0.000 0.996 456 L CB 0.773 42.645 42.059 -0.312 0.000 1.453 456 L HN 0.729 nan 8.230 nan 0.000 0.571 457 C N 0.327 119.657 119.300 0.049 0.000 2.686 457 C HA 0.860 5.320 4.460 -0.000 0.000 0.318 457 C C 0.181 175.235 174.990 0.107 0.000 1.160 457 C CA -0.373 58.684 59.018 0.064 0.000 1.396 457 C CB 0.664 28.456 27.740 0.087 0.000 1.924 457 C HN 0.464 nan 8.230 nan 0.000 0.471 458 A N 4.569 127.455 122.820 0.110 0.000 2.269 458 A HA 0.702 5.022 4.320 -0.000 0.000 0.319 458 A C -0.468 177.248 177.584 0.220 0.000 1.110 458 A CA -0.468 51.648 52.037 0.132 0.000 0.847 458 A CB 0.527 19.586 19.000 0.098 0.000 1.161 458 A HN 0.890 nan 8.150 nan 0.000 0.497 459 K N 1.298 121.801 120.400 0.171 0.000 2.270 459 K HA 0.366 4.686 4.320 -0.000 0.000 0.276 459 K C -0.707 176.042 176.600 0.247 0.000 1.023 459 K CA 0.111 56.489 56.287 0.151 0.000 0.955 459 K CB 0.746 33.279 32.500 0.054 0.000 0.975 459 K HN 0.769 nan 8.250 nan 0.000 0.471 460 W N 1.003 122.309 121.300 0.011 0.000 3.025 460 W HA 0.555 5.215 4.660 0.000 0.000 0.343 460 W C -1.394 175.132 176.519 0.011 0.000 1.246 460 W CA -0.816 56.534 57.345 0.009 0.000 1.178 460 W CB 0.918 30.382 29.460 0.006 0.000 1.463 460 W HN 0.434 nan 8.180 nan 0.000 0.578 461 E N 1.179 121.460 120.200 0.136 0.000 2.314 461 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 461 E C -1.038 175.694 176.600 0.219 0.000 0.884 461 E CA -1.065 55.300 56.400 -0.059 0.000 0.753 461 E CB 2.199 31.875 29.700 -0.040 0.000 1.213 461 E HN 0.386 nan 8.360 nan 0.000 0.432 462 M N 5.479 125.160 119.600 0.136 0.000 2.227 462 M HA 0.308 4.788 4.480 -0.000 0.000 0.349 462 M C -2.293 174.094 176.300 0.145 0.000 1.443 462 M CA -1.872 53.591 55.300 0.272 0.000 1.110 462 M CB 0.578 33.311 32.600 0.222 0.000 1.773 462 M HN 0.217 nan 8.290 nan 0.000 0.463 463 P HA 0.137 nan 4.420 nan 0.000 0.277 463 P C -0.219 177.121 177.300 0.067 0.000 1.240 463 P CA -0.167 62.983 63.100 0.083 0.000 0.798 463 P CB 0.722 32.465 31.700 0.073 0.000 0.979 464 E N 0.574 120.801 120.200 0.044 0.000 2.077 464 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 464 E C 0.351 176.971 176.600 0.034 0.000 0.989 464 E CA 1.455 57.877 56.400 0.036 0.000 0.800 464 E CB 0.342 30.056 29.700 0.024 0.000 0.746 464 E HN 0.610 nan 8.360 nan 0.000 0.452 465 E N -0.246 119.971 120.200 0.027 0.000 2.291 465 E HA 0.357 4.707 4.350 -0.000 0.000 0.276 465 E C -1.437 175.168 176.600 0.008 0.000 0.896 465 E CA -0.264 56.145 56.400 0.016 0.000 0.774 465 E CB 1.628 31.331 29.700 0.006 0.000 1.227 465 E HN -0.038 nan 8.360 nan 0.000 0.413 466 S N 2.818 118.518 115.700 0.001 0.000 2.655 466 S HA 0.543 5.013 4.470 -0.000 0.000 0.266 466 S C -2.083 172.494 174.600 -0.037 0.000 1.149 466 S CA -0.839 57.352 58.200 -0.015 0.000 0.818 466 S CB 1.066 64.272 63.200 0.010 0.000 1.130 466 S HN 0.551 nan 8.310 nan 0.000 0.476 467 K N 0.231 120.590 120.400 -0.068 0.000 2.512 467 K HA 0.827 5.147 4.320 -0.000 0.000 0.263 467 K C -0.504 176.105 176.600 0.015 0.000 0.966 467 K CA -0.976 55.259 56.287 -0.087 0.000 0.851 467 K CB 1.629 33.879 32.500 -0.417 0.000 1.395 467 K HN 0.834 nan 8.250 nan 0.000 0.440 468 G N 0.311 109.210 108.800 0.166 0.000 2.704 468 G HA2 0.529 4.489 3.960 -0.000 0.000 0.293 468 G HA3 0.529 4.489 3.960 -0.000 0.000 0.293 468 G C -2.000 172.969 174.900 0.116 0.000 1.421 468 G CA -0.721 44.450 45.100 0.117 0.000 0.870 468 G HN 0.468 nan 8.290 nan 0.000 0.492 469 V N 0.127 119.977 119.914 -0.106 0.000 2.709 469 V HA 0.909 5.029 4.120 -0.000 0.000 0.308 469 V C 0.142 175.934 176.094 -0.502 0.000 1.062 469 V CA 0.058 62.054 62.300 -0.506 0.000 0.901 469 V CB 1.893 33.164 31.823 -0.918 0.000 1.003 469 V HN 1.370 nan 8.190 nan 0.000 0.425 470 G N 6.410 114.870 108.800 -0.568 0.000 2.417 470 G HA2 0.662 4.622 3.960 -0.000 0.000 0.320 470 G HA3 0.662 4.622 3.960 -0.000 0.000 0.320 470 G C -1.285 173.265 174.900 -0.583 0.000 1.204 470 G CA -0.605 44.203 45.100 -0.486 0.000 0.923 470 G HN 0.767 nan 8.290 nan 0.000 0.466 471 L N 1.563 122.415 121.223 -0.617 0.000 2.329 471 L HA 0.848 5.188 4.340 -0.000 0.000 0.279 471 L C 0.296 176.832 176.870 -0.557 0.000 1.014 471 L CA -0.836 53.630 54.840 -0.624 0.000 0.814 471 L CB 2.083 43.675 42.059 -0.780 0.000 1.257 471 L HN 0.639 nan 8.230 nan 0.000 0.424 472 A N 1.508 124.195 122.820 -0.223 0.000 2.572 472 A HA 0.612 4.932 4.320 -0.000 0.000 0.295 472 A C -1.714 175.913 177.584 0.071 0.000 1.072 472 A CA -0.552 51.397 52.037 -0.146 0.000 0.691 472 A CB 1.777 20.639 19.000 -0.230 0.000 1.291 472 A HN 0.654 nan 8.150 nan 0.000 0.404 473 D N 1.252 121.701 120.400 0.082 0.000 2.473 473 D HA 0.575 5.215 4.640 -0.000 0.000 0.226 473 D C 0.513 176.898 176.300 0.142 0.000 1.089 473 D CA 0.454 54.522 54.000 0.113 0.000 0.883 473 D CB 1.248 42.150 40.800 0.170 0.000 1.029 473 D HN 0.830 nan 8.370 nan 0.000 0.517 474 A N 3.817 126.673 122.820 0.060 0.000 2.310 474 A HA 0.346 4.666 4.320 -0.000 0.000 0.260 474 A C -1.228 176.307 177.584 -0.082 0.000 1.112 474 A CA -0.854 51.199 52.037 0.027 0.000 0.804 474 A CB 0.120 19.094 19.000 -0.043 0.000 1.081 474 A HN 0.386 nan 8.150 nan 0.000 0.499 475 P HA -0.159 nan 4.420 nan 0.000 0.217 475 P C 1.009 178.276 177.300 -0.056 0.000 1.151 475 P CA 1.628 64.472 63.100 -0.428 0.000 0.849 475 P CB 0.069 31.597 31.700 -0.287 0.000 0.787 476 R N -2.011 118.490 120.500 0.002 0.000 2.334 476 R HA 0.395 4.735 4.340 -0.000 0.000 0.216 476 R C 1.073 177.414 176.300 0.069 0.000 0.905 476 R CA 0.448 56.583 56.100 0.058 0.000 1.064 476 R CB 0.321 30.677 30.300 0.092 0.000 1.046 476 R HN 0.220 nan 8.270 nan 0.000 0.508 477 G N 0.196 109.020 108.800 0.040 0.000 2.270 477 G HA2 0.061 4.021 3.960 -0.000 0.000 0.268 477 G HA3 0.061 4.021 3.960 -0.000 0.000 0.268 477 G C -1.424 173.446 174.900 -0.050 0.000 1.312 477 G CA -0.617 44.484 45.100 0.001 0.000 1.050 477 G HN 0.161 nan 8.290 nan 0.000 0.474 478 A N -0.256 122.419 122.820 -0.240 0.000 2.476 478 A HA 0.546 4.866 4.320 -0.000 0.000 0.275 478 A C 0.001 177.544 177.584 -0.068 0.000 1.133 478 A CA 0.692 52.428 52.037 -0.501 0.000 0.797 478 A CB 0.118 18.265 19.000 -1.423 0.000 1.081 478 A HN 2.007 nan 8.150 nan 0.000 0.510 479 L N 3.651 125.000 121.223 0.210 0.000 2.329 479 L HA 0.769 5.109 4.340 -0.000 0.000 0.279 479 L C 0.025 177.111 176.870 0.360 0.000 1.014 479 L CA 0.245 55.251 54.840 0.276 0.000 0.814 479 L CB 2.012 44.089 42.059 0.030 0.000 1.257 479 L HN 0.694 nan 8.230 nan 0.000 0.424 480 S N 2.441 118.360 115.700 0.365 0.000 2.575 480 S HA 0.588 5.058 4.470 -0.000 0.000 0.278 480 S C -1.046 173.637 174.600 0.138 0.000 1.139 480 S CA -0.743 57.487 58.200 0.050 0.000 0.954 480 S CB 0.852 64.045 63.200 -0.013 0.000 1.054 480 S HN 0.772 nan 8.310 nan 0.000 0.483 481 H N 0.997 119.837 119.070 -0.383 0.000 2.466 481 H HA 0.463 5.019 4.556 -0.000 0.000 0.338 481 H C -1.493 173.450 175.328 -0.640 0.000 1.091 481 H CA -0.689 55.179 56.048 -0.301 0.000 1.207 481 H CB 1.221 30.907 29.762 -0.127 0.000 1.466 481 H HN 0.625 nan 8.280 nan 0.000 0.493 482 W N 4.231 125.236 121.300 -0.492 0.000 2.619 482 W HA 0.468 5.128 4.660 -0.000 0.000 0.327 482 W C -0.667 175.531 176.519 -0.534 0.000 1.027 482 W CA -0.557 56.513 57.345 -0.458 0.000 1.233 482 W CB 1.127 30.291 29.460 -0.494 0.000 1.370 482 W HN 0.320 nan 8.180 nan 0.000 0.453 483 I N 3.678 124.193 120.570 -0.092 0.000 2.530 483 I HA 0.530 4.700 4.170 -0.000 0.000 0.297 483 I C -0.378 175.830 176.117 0.152 0.000 1.011 483 I CA -1.211 60.040 61.300 -0.082 0.000 1.107 483 I CB 1.169 39.132 38.000 -0.062 0.000 1.285 483 I HN 0.350 nan 8.210 nan 0.000 0.436 484 R N 7.843 128.420 120.500 0.129 0.000 2.343 484 R HA 0.559 4.899 4.340 -0.000 0.000 0.320 484 R C -1.138 175.209 176.300 0.078 0.000 0.956 484 R CA -0.726 55.420 56.100 0.077 0.000 0.836 484 R CB 1.800 32.139 30.300 0.064 0.000 1.151 484 R HN 0.570 nan 8.270 nan 0.000 0.450 485 I N 2.644 123.247 120.570 0.055 0.000 2.359 485 I HA 0.326 4.496 4.170 -0.000 0.000 0.294 485 I C 0.024 176.166 176.117 0.041 0.000 0.987 485 I CA -0.375 60.962 61.300 0.062 0.000 1.225 485 I CB 1.419 39.459 38.000 0.067 0.000 1.366 485 I HN 0.294 nan 8.210 nan 0.000 0.466 486 K N 4.092 124.517 120.400 0.043 0.000 2.535 486 K HA 0.473 4.793 4.320 -0.000 0.000 0.250 486 K C 0.150 176.770 176.600 0.033 0.000 0.948 486 K CA -0.362 55.944 56.287 0.031 0.000 0.796 486 K CB 1.807 34.322 32.500 0.025 0.000 1.216 486 K HN 0.796 nan 8.250 nan 0.000 0.432 487 G N 3.935 112.752 108.800 0.029 0.000 2.273 487 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 487 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 487 G C 0.053 174.975 174.900 0.037 0.000 1.047 487 G CA 0.828 45.945 45.100 0.028 0.000 0.869 487 G HN 0.858 nan 8.290 nan 0.000 0.502 488 K N -2.499 117.929 120.400 0.047 0.000 3.274 488 K HA -0.213 4.107 4.320 -0.000 0.000 0.300 488 K C 0.803 177.444 176.600 0.068 0.000 1.230 488 K CA 1.873 58.199 56.287 0.065 0.000 0.884 488 K CB -0.604 31.931 32.500 0.060 0.000 1.242 488 K HN 0.521 nan 8.250 nan 0.000 0.467 489 K N 0.317 120.751 120.400 0.057 0.000 2.352 489 K HA 0.472 4.792 4.320 -0.000 0.000 0.240 489 K C 0.264 176.900 176.600 0.061 0.000 1.017 489 K CA -0.887 55.431 56.287 0.052 0.000 0.851 489 K CB 0.980 33.501 32.500 0.035 0.000 1.261 489 K HN 0.007 nan 8.250 nan 0.000 0.451 490 I N 1.896 122.500 120.570 0.057 0.000 2.494 490 I HA -0.065 4.105 4.170 -0.000 0.000 0.289 490 I C 1.001 177.161 176.117 0.070 0.000 1.106 490 I CA 0.376 61.727 61.300 0.085 0.000 1.369 490 I CB 0.348 38.391 38.000 0.072 0.000 1.410 490 I HN 0.601 nan 8.210 nan 0.000 0.523 491 D N 4.635 125.084 120.400 0.081 0.000 2.324 491 D HA 0.003 4.643 4.640 -0.000 0.000 0.212 491 D C 0.241 176.590 176.300 0.081 0.000 0.984 491 D CA 0.779 54.818 54.000 0.065 0.000 0.885 491 D CB 0.472 41.303 40.800 0.051 0.000 0.996 491 D HN 0.438 nan 8.370 nan 0.000 0.505 492 N N -0.820 117.949 118.700 0.115 0.000 2.371 492 N HA 0.277 5.017 4.740 -0.000 0.000 0.280 492 N C -2.171 173.458 175.510 0.197 0.000 1.084 492 N CA -0.576 52.555 53.050 0.134 0.000 0.892 492 N CB 1.070 39.622 38.487 0.108 0.000 1.653 492 N HN -0.063 nan 8.380 nan 0.000 0.480 493 F N 2.226 122.207 119.950 0.051 0.000 2.617 493 F HA 0.450 4.977 4.527 -0.000 0.000 0.325 493 F C -1.130 174.684 175.800 0.024 0.000 1.179 493 F CA -0.388 57.638 58.000 0.044 0.000 0.965 493 F CB 1.299 40.292 39.000 -0.012 0.000 1.232 493 F HN 0.243 nan 8.300 nan 0.000 0.461 494 Q N 5.965 125.770 119.800 0.007 0.000 2.340 494 Q HA 0.516 4.856 4.340 -0.000 0.000 0.268 494 Q C -1.517 174.506 176.000 0.039 0.000 1.031 494 Q CA -0.978 54.858 55.803 0.056 0.000 0.804 494 Q CB 3.006 31.727 28.738 -0.029 0.000 1.286 494 Q HN 0.594 nan 8.270 nan 0.000 0.448 495 L N 1.789 122.993 121.223 -0.033 0.000 2.307 495 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 495 L C -0.359 176.519 176.870 0.014 0.000 1.023 495 L CA -0.631 54.112 54.840 -0.162 0.000 0.810 495 L CB 1.738 43.394 42.059 -0.670 0.000 1.231 495 L HN 0.252 nan 8.230 nan 0.000 0.423 496 V N 4.275 124.322 119.914 0.223 0.000 2.376 496 V HA 0.566 4.686 4.120 -0.000 0.000 0.287 496 V C -0.176 176.123 176.094 0.341 0.000 1.015 496 V CA -0.650 61.788 62.300 0.229 0.000 0.834 496 V CB 1.721 33.688 31.823 0.240 0.000 1.001 496 V HN 0.464 nan 8.190 nan 0.000 0.428 497 V N 6.850 126.946 119.914 0.304 0.000 2.769 497 V HA 0.416 4.536 4.120 -0.000 0.000 0.312 497 V C -1.372 174.965 176.094 0.406 0.000 1.058 497 V CA -1.725 60.794 62.300 0.364 0.000 0.952 497 V CB 2.180 34.235 31.823 0.386 0.000 1.019 497 V HN 0.557 nan 8.190 nan 0.000 0.445 498 P HA -0.226 nan 4.420 nan 0.000 0.216 498 P C 1.468 178.961 177.300 0.321 0.000 1.153 498 P CA 2.194 65.502 63.100 0.347 0.000 0.858 498 P CB 0.131 31.945 31.700 0.190 0.000 0.789 499 A N -0.399 122.580 122.820 0.264 0.000 1.948 499 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 499 A C 2.271 179.973 177.584 0.196 0.000 1.177 499 A CA 2.665 54.835 52.037 0.221 0.000 0.636 499 A CB -1.944 17.185 19.000 0.215 0.000 0.815 499 A HN 0.252 nan 8.150 nan 0.000 0.449 500 T N -1.613 113.063 114.554 0.203 0.000 2.708 500 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 500 T C 1.525 176.242 174.700 0.027 0.000 1.037 500 T CA 1.439 63.594 62.100 0.092 0.000 1.146 500 T CB -0.406 68.489 68.868 0.045 0.000 0.865 500 T HN 0.719 nan 8.240 nan 0.000 0.435 501 W N 1.909 123.250 121.300 0.068 0.000 2.355 501 W HA -0.046 4.613 4.660 -0.000 0.000 0.309 501 W C 2.473 178.993 176.519 0.001 0.000 1.206 501 W CA 0.529 57.890 57.345 0.026 0.000 1.284 501 W CB -0.344 29.126 29.460 0.016 0.000 1.145 501 W HN 0.181 nan 8.180 nan 0.000 0.502 502 N N -0.589 118.262 118.700 0.252 0.000 2.251 502 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 502 N C 1.326 176.769 175.510 -0.112 0.000 1.019 502 N CA 1.090 54.184 53.050 0.073 0.000 0.862 502 N CB -0.450 38.126 38.487 0.149 0.000 0.992 502 N HN 0.133 nan 8.380 nan 0.000 0.429 503 L N -0.226 120.981 121.223 -0.026 0.000 2.906 503 L HA 0.378 4.718 4.340 -0.000 0.000 0.255 503 L C 1.152 178.028 176.870 0.010 0.000 1.166 503 L CA -0.329 54.485 54.840 -0.044 0.000 0.977 503 L CB 0.587 42.655 42.059 0.015 0.000 1.313 503 L HN -0.048 nan 8.230 nan 0.000 0.549 504 G N 0.770 109.574 108.800 0.008 0.000 2.684 504 G HA2 0.297 4.256 3.960 -0.000 0.000 0.255 504 G HA3 0.297 4.256 3.960 -0.000 0.000 0.255 504 G C -2.392 172.487 174.900 -0.035 0.000 1.219 504 G CA -0.555 44.540 45.100 -0.009 0.000 0.901 504 G HN -0.111 nan 8.290 nan 0.000 0.548 505 P HA 0.266 nan 4.420 nan 0.000 0.302 505 P C -0.200 177.040 177.300 -0.101 0.000 1.307 505 P CA -0.782 62.230 63.100 -0.146 0.000 0.754 505 P CB 0.996 32.331 31.700 -0.609 0.000 1.298 506 R N -0.970 119.452 120.500 -0.129 0.000 2.784 506 R HA 0.391 4.731 4.340 -0.000 0.000 0.266 506 R C 1.187 177.430 176.300 -0.094 0.000 1.044 506 R CA 0.272 56.229 56.100 -0.239 0.000 1.151 506 R CB -0.530 29.383 30.300 -0.644 0.000 1.037 506 R HN 0.568 nan 8.270 nan 0.000 0.478 507 G N -0.205 108.574 108.800 -0.034 0.000 2.525 507 G HA2 0.327 4.287 3.960 -0.000 0.000 0.287 507 G HA3 0.327 4.287 3.960 -0.000 0.000 0.287 507 G C 0.609 175.625 174.900 0.194 0.000 1.350 507 G CA -0.062 45.084 45.100 0.078 0.000 1.039 507 G HN 0.634 nan 8.290 nan 0.000 0.513 508 A N -1.421 121.507 122.820 0.180 0.000 2.125 508 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 508 A C 2.063 179.746 177.584 0.165 0.000 1.156 508 A CA 1.505 53.642 52.037 0.167 0.000 0.671 508 A CB -0.265 18.794 19.000 0.099 0.000 0.794 508 A HN 0.611 nan 8.150 nan 0.000 0.459 509 Q N -1.605 118.277 119.800 0.136 0.000 2.403 509 Q HA 0.271 4.611 4.340 -0.000 0.000 0.203 509 Q C 1.083 177.136 176.000 0.089 0.000 0.932 509 Q CA 0.336 56.197 55.803 0.098 0.000 0.945 509 Q CB 0.127 28.907 28.738 0.069 0.000 1.045 509 Q HN 0.827 nan 8.270 nan 0.000 0.511 510 G N 2.238 111.108 108.800 0.117 0.000 2.148 510 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 510 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 510 G C -0.374 174.425 174.900 -0.168 0.000 0.981 510 G CA 0.365 45.432 45.100 -0.056 0.000 0.670 510 G HN 0.528 nan 8.290 nan 0.000 0.528 511 D N 0.584 120.923 120.400 -0.101 0.000 2.312 511 D HA 0.373 5.013 4.640 -0.000 0.000 0.252 511 D C 0.419 176.640 176.300 -0.131 0.000 1.150 511 D CA -0.335 53.609 54.000 -0.093 0.000 0.870 511 D CB 1.151 41.931 40.800 -0.034 0.000 1.153 511 D HN 0.288 nan 8.370 nan 0.000 0.457 512 K N 1.115 121.426 120.400 -0.148 0.000 2.414 512 K HA 0.100 4.420 4.320 -0.000 0.000 0.272 512 K C 0.859 177.397 176.600 -0.104 0.000 0.993 512 K CA -0.250 55.941 56.287 -0.160 0.000 0.964 512 K CB 0.568 32.956 32.500 -0.187 0.000 0.925 512 K HN 0.669 nan 8.250 nan 0.000 0.487 513 S N 2.232 117.873 115.700 -0.098 0.000 2.608 513 S HA 0.118 4.588 4.470 -0.000 0.000 0.261 513 S C -1.865 172.682 174.600 -0.087 0.000 1.314 513 S CA -1.220 56.938 58.200 -0.070 0.000 0.992 513 S CB 0.866 64.025 63.200 -0.067 0.000 0.935 513 S HN 0.319 nan 8.310 nan 0.000 0.564 514 P HA -0.103 nan 4.420 nan 0.000 0.216 514 P C 1.684 178.859 177.300 -0.207 0.000 1.153 514 P CA 0.698 63.762 63.100 -0.060 0.000 0.858 514 P CB -0.109 31.610 31.700 0.031 0.000 0.789 515 V N -0.033 119.564 119.914 -0.529 0.000 2.427 515 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 515 V C 2.048 178.028 176.094 -0.190 0.000 1.051 515 V CA 1.955 63.891 62.300 -0.607 0.000 1.048 515 V CB -0.883 30.551 31.823 -0.649 0.000 0.666 515 V HN 0.100 nan 8.190 nan 0.000 0.456 516 E N -0.425 119.678 120.200 -0.162 0.000 2.072 516 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 516 E C 2.136 178.661 176.600 -0.124 0.000 0.985 516 E CA 1.453 57.764 56.400 -0.149 0.000 0.801 516 E CB -0.100 29.482 29.700 -0.196 0.000 0.750 516 E HN 0.633 nan 8.360 nan 0.000 0.452 517 E N 1.095 121.240 120.200 -0.091 0.000 2.051 517 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 517 E C 1.885 178.494 176.600 0.015 0.000 0.991 517 E CA 1.390 57.760 56.400 -0.051 0.000 0.799 517 E CB -0.224 29.456 29.700 -0.033 0.000 0.748 517 E HN 0.223 nan 8.360 nan 0.000 0.449 518 A N 0.323 123.199 122.820 0.093 0.000 1.972 518 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 518 A C 2.233 179.907 177.584 0.149 0.000 1.169 518 A CA 1.248 53.404 52.037 0.197 0.000 0.635 518 A CB -0.637 18.635 19.000 0.453 0.000 0.810 518 A HN 0.362 nan 8.150 nan 0.000 0.446 519 L N 0.154 121.433 121.223 0.093 0.000 2.376 519 L HA -0.004 4.336 4.340 -0.000 0.000 0.219 519 L C 0.025 176.912 176.870 0.028 0.000 1.133 519 L CA -0.211 54.673 54.840 0.074 0.000 0.816 519 L CB -0.269 41.814 42.059 0.041 0.000 0.933 519 L HN 0.248 nan 8.230 nan 0.000 0.449 520 I N 0.862 121.428 120.570 -0.006 0.000 2.598 520 I HA 0.062 4.231 4.170 -0.000 0.000 0.284 520 I C 1.430 177.542 176.117 -0.009 0.000 1.140 520 I CA 0.961 62.245 61.300 -0.027 0.000 1.420 520 I CB -0.220 37.749 38.000 -0.052 0.000 1.387 520 I HN 0.337 nan 8.210 nan 0.000 0.553 521 G N 4.498 113.292 108.800 -0.011 0.000 2.176 521 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 521 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 521 G C 0.486 175.367 174.900 -0.033 0.000 0.986 521 G CA 0.002 45.090 45.100 -0.020 0.000 0.643 521 G HN 0.574 nan 8.290 nan 0.000 0.522 522 T N 4.443 118.992 114.554 -0.008 0.000 2.829 522 T HA 0.434 4.784 4.350 -0.000 0.000 0.293 522 T C -1.791 172.917 174.700 0.014 0.000 0.970 522 T CA 0.336 62.432 62.100 -0.006 0.000 1.168 522 T CB 1.568 70.484 68.868 0.079 0.000 0.911 522 T HN 0.341 nan 8.240 nan 0.000 0.535 523 P HA 0.374 nan 4.420 nan 0.000 0.282 523 P C -0.854 176.512 177.300 0.110 0.000 1.249 523 P CA -0.591 62.535 63.100 0.044 0.000 0.806 523 P CB 0.845 32.557 31.700 0.021 0.000 0.984 524 I N 2.273 122.914 120.570 0.117 0.000 2.437 524 I HA 0.192 4.362 4.170 -0.000 0.000 0.279 524 I C 1.409 177.593 176.117 0.111 0.000 1.028 524 I CA -0.821 60.548 61.300 0.116 0.000 1.142 524 I CB 0.608 38.665 38.000 0.095 0.000 1.266 524 I HN 0.386 nan 8.210 nan 0.000 0.461 525 A N 4.423 127.331 122.820 0.146 0.000 1.969 525 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 525 A C 0.691 178.289 177.584 0.023 0.000 1.169 525 A CA 1.434 53.545 52.037 0.123 0.000 0.635 525 A CB -0.071 19.054 19.000 0.208 0.000 0.810 525 A HN 0.668 nan 8.150 nan 0.000 0.445 526 D N -2.348 118.039 120.400 -0.022 0.000 2.375 526 D HA 0.260 4.900 4.640 -0.000 0.000 0.241 526 D C -2.342 173.847 176.300 -0.185 0.000 1.361 526 D CA -1.732 52.187 54.000 -0.136 0.000 0.995 526 D CB 1.564 42.194 40.800 -0.283 0.000 1.312 526 D HN -0.053 nan 8.370 nan 0.000 0.576 527 P HA -0.143 nan 4.420 nan 0.000 0.222 527 P C 1.143 178.210 177.300 -0.388 0.000 1.147 527 P CA 0.658 63.466 63.100 -0.485 0.000 0.790 527 P CB 0.589 31.618 31.700 -1.119 0.000 0.780 528 K N 0.615 120.835 120.400 -0.300 0.000 2.211 528 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 528 K C 0.915 177.328 176.600 -0.312 0.000 1.050 528 K CA 0.941 57.088 56.287 -0.233 0.000 0.945 528 K CB -0.007 32.396 32.500 -0.162 0.000 0.732 528 K HN 0.026 nan 8.250 nan 0.000 0.451 529 R N 0.628 120.883 120.500 -0.408 0.000 2.653 529 R HA 0.199 4.539 4.340 -0.000 0.000 0.269 529 R C -2.461 173.464 176.300 -0.625 0.000 1.603 529 R CA -1.281 54.313 56.100 -0.844 0.000 1.671 529 R CB 1.397 31.461 30.300 -0.393 0.000 1.300 529 R HN 0.043 nan 8.270 nan 0.000 0.668 530 P HA -0.018 nan 4.420 nan 0.000 0.226 530 P C 1.008 178.303 177.300 -0.007 0.000 1.783 530 P CA 0.101 63.114 63.100 -0.145 0.000 0.980 530 P CB 0.675 32.329 31.700 -0.077 0.000 1.967 531 V N 2.167 122.086 119.914 0.008 0.000 2.568 531 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 531 V C 1.933 177.966 176.094 -0.102 0.000 1.072 531 V CA 2.167 64.495 62.300 0.046 0.000 1.084 531 V CB -0.632 31.120 31.823 -0.119 0.000 0.676 531 V HN 0.190 nan 8.190 nan 0.000 0.469 532 E N 0.198 120.396 120.200 -0.003 0.000 2.153 532 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 532 E C 1.965 178.672 176.600 0.179 0.000 0.988 532 E CA 1.747 58.241 56.400 0.156 0.000 0.811 532 E CB -0.304 29.622 29.700 0.377 0.000 0.746 532 E HN 0.678 nan 8.360 nan 0.000 0.466 533 I N 0.489 121.127 120.570 0.113 0.000 2.226 533 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 533 I C 2.061 178.189 176.117 0.019 0.000 1.100 533 I CA 1.012 62.369 61.300 0.096 0.000 1.374 533 I CB -0.251 37.798 38.000 0.083 0.000 1.057 533 I HN 0.119 nan 8.210 nan 0.000 0.413 534 L N 0.071 121.259 121.223 -0.058 0.000 2.046 534 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 534 L C 2.769 179.516 176.870 -0.204 0.000 1.077 534 L CA 1.295 55.984 54.840 -0.251 0.000 0.747 534 L CB -0.657 41.297 42.059 -0.176 0.000 0.896 534 L HN 0.181 nan 8.230 nan 0.000 0.432 535 R N -0.545 119.817 120.500 -0.230 0.000 2.083 535 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 535 R C 2.341 178.723 176.300 0.136 0.000 1.137 535 R CA 2.035 57.949 56.100 -0.310 0.000 0.951 535 R CB -0.679 28.936 30.300 -1.142 0.000 0.851 535 R HN 0.301 nan 8.270 nan 0.000 0.434 536 T N 0.558 115.241 114.554 0.214 0.000 2.770 536 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 536 T C 1.994 176.910 174.700 0.360 0.000 1.039 536 T CA 1.173 63.490 62.100 0.362 0.000 1.142 536 T CB -0.089 69.026 68.868 0.411 0.000 0.868 536 T HN -0.021 nan 8.240 nan 0.000 0.435 537 V N 1.081 121.129 119.914 0.223 0.000 2.287 537 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 537 V C 2.142 178.372 176.094 0.226 0.000 1.053 537 V CA 1.856 64.274 62.300 0.196 0.000 1.027 537 V CB -0.716 31.117 31.823 0.017 0.000 0.646 537 V HN 0.661 nan 8.190 nan 0.000 0.447 538 H N -0.358 118.781 119.070 0.115 0.000 2.421 538 H HA -0.053 4.503 4.556 0.000 0.000 0.298 538 H C 2.271 177.504 175.328 -0.159 0.000 1.087 538 H CA 0.919 56.957 56.048 -0.017 0.000 1.330 538 H CB -0.070 29.606 29.762 -0.143 0.000 1.388 538 H HN 0.474 nan 8.280 nan 0.000 0.526 539 A N 0.567 123.394 122.820 0.013 0.000 2.019 539 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 539 A C 1.682 179.245 177.584 -0.036 0.000 1.164 539 A CA 1.164 53.209 52.037 0.014 0.000 0.644 539 A CB -0.741 18.369 19.000 0.184 0.000 0.805 539 A HN 0.347 nan 8.150 nan 0.000 0.449 540 F N -0.651 119.342 119.950 0.072 0.000 2.661 540 F HA 0.049 4.575 4.527 -0.000 0.000 0.298 540 F C 0.757 176.554 175.800 -0.004 0.000 1.137 540 F CA 0.888 58.922 58.000 0.056 0.000 1.454 540 F CB 0.075 39.130 39.000 0.092 0.000 1.103 540 F HN 0.288 nan 8.300 nan 0.000 0.577 541 D N 0.058 120.524 120.400 0.111 0.000 2.848 541 D HA -0.137 4.503 4.640 -0.000 0.000 0.245 541 D C -2.637 173.734 176.300 0.119 0.000 1.122 541 D CA -0.138 53.826 54.000 -0.060 0.000 0.769 541 D CB -0.517 40.036 40.800 -0.411 0.000 1.025 541 D HN 0.078 nan 8.370 nan 0.000 0.423 542 P HA 0.214 nan 4.420 nan 0.000 0.271 542 P C -0.312 177.089 177.300 0.168 0.000 1.216 542 P CA -0.454 62.759 63.100 0.188 0.000 0.776 542 P CB 1.042 32.856 31.700 0.190 0.000 0.881 543 C N 4.637 124.035 119.300 0.163 0.000 2.547 543 C HA 0.272 4.732 4.460 -0.000 0.000 0.327 543 C C 1.620 176.708 174.990 0.163 0.000 1.076 543 C CA -0.345 58.767 59.018 0.157 0.000 1.390 543 C CB -0.291 27.553 27.740 0.173 0.000 1.918 543 C HN 0.551 nan 8.230 nan 0.000 0.438 544 I N 1.927 122.581 120.570 0.140 0.000 2.500 544 I HA -0.030 4.140 4.170 -0.000 0.000 0.252 544 I C 2.493 178.703 176.117 0.156 0.000 1.142 544 I CA 1.321 62.716 61.300 0.158 0.000 1.451 544 I CB -1.459 36.638 38.000 0.163 0.000 1.093 544 I HN 0.716 nan 8.210 nan 0.000 0.430 545 A N 0.579 123.476 122.820 0.128 0.000 1.883 545 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 545 A C 2.641 180.313 177.584 0.148 0.000 1.186 545 A CA 1.949 54.053 52.037 0.112 0.000 0.624 545 A CB -1.260 17.796 19.000 0.093 0.000 0.822 545 A HN 0.463 nan 8.150 nan 0.000 0.444 546 C N -1.127 118.289 119.300 0.194 0.000 2.393 546 C HA -0.080 4.380 4.460 -0.000 0.000 0.276 546 C C 3.051 178.261 174.990 0.366 0.000 1.215 546 C CA 1.079 60.267 59.018 0.283 0.000 1.743 546 C CB -1.620 26.316 27.740 0.326 0.000 2.044 546 C HN 0.714 nan 8.230 nan 0.000 0.464 547 G N -0.754 108.216 108.800 0.284 0.000 2.422 547 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 547 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 547 G C 1.572 176.589 174.900 0.195 0.000 1.146 547 G CA 1.474 46.734 45.100 0.267 0.000 0.769 547 G HN 0.450 nan 8.290 nan 0.000 0.547 548 V N 1.357 121.332 119.914 0.102 0.000 2.672 548 V HA 0.118 4.238 4.120 -0.000 0.000 0.242 548 V C 1.171 176.905 176.094 -0.600 0.000 1.059 548 V CA 0.727 62.970 62.300 -0.095 0.000 1.081 548 V CB -0.717 31.186 31.823 0.133 0.000 0.752 548 V HN 0.769 nan 8.190 nan 0.000 0.472 549 H N 0.000 119.074 119.070 0.007 0.000 2.539 549 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 549 H CA 0.000 55.984 56.048 -0.106 0.000 1.023 549 H CB 0.000 29.710 29.762 -0.087 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496