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 3h3x_1_R DATA FIRST_RESID 5 DATA SEQUENCE KPTPQSTFTG PIVVDPITRI EGHLRIMVEV ENGKVKDAWS SSQLFRGLEI DATA SEQUENCE ILKGRDPRDA QHFTQRACGM CTYVHALASS RCVDDAVKVS IPANARMMRN DATA SEQUENCE LVMASQYLHD HLVHFYHLHA LDWVDVTAAL KADPNKAAKL AASIAPARPG DATA SEQUENCE NSAKALKAVQ DKLKAFVESG QLGIFTNAYF LGGHKAYYLP PEVDLIATAH DATA SEQUENCE YLEALHMQVK AASAMAILGG KNPHTQFTVV GGCSNYQGLT KDPLANYLAL DATA SEQUENCE SKEVcQFVNE CYIPDLLAVA GFYKDWGGIG GTSNYLAFGE FATDDSSPEK 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 LVVPSTWNLG 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 0.000 176.573 176.600 -0.045 0.000 0.988 5 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 5 K CB 0.000 nan 32.500 nan 0.000 1.064 6 P HA 0.190 nan 4.420 nan 0.000 0.271 6 P C -0.102 177.220 177.300 0.036 0.000 1.228 6 P CA -0.065 63.041 63.100 0.009 0.000 0.797 6 P CB -0.400 31.312 31.700 0.020 0.000 0.914 7 T N 2.572 117.172 114.554 0.077 0.000 2.822 7 T HA 0.124 4.474 4.350 -0.000 0.000 0.288 7 T C -2.053 172.738 174.700 0.153 0.000 0.991 7 T CA -0.338 61.862 62.100 0.166 0.000 1.176 7 T CB -0.805 68.137 68.868 0.124 0.000 0.951 7 T HN 0.342 nan 8.240 nan 0.000 0.526 8 P HA 0.148 nan 4.420 nan 0.000 0.265 8 P C -0.408 176.982 177.300 0.150 0.000 1.193 8 P CA 0.003 63.209 63.100 0.178 0.000 0.765 8 P CB 0.425 32.273 31.700 0.246 0.000 0.823 9 Q N 1.643 121.506 119.800 0.105 0.000 2.331 9 Q HA 0.330 4.670 4.340 -0.000 0.000 0.249 9 Q C -0.396 175.651 176.000 0.077 0.000 0.913 9 Q CA -0.443 55.414 55.803 0.090 0.000 0.874 9 Q CB 1.432 30.212 28.738 0.071 0.000 1.384 9 Q HN 0.585 nan 8.270 nan 0.000 0.427 10 S N 1.247 116.998 115.700 0.085 0.000 2.633 10 S HA 0.233 4.703 4.470 -0.000 0.000 0.257 10 S C 0.874 175.533 174.600 0.097 0.000 1.265 10 S CA 0.551 58.804 58.200 0.088 0.000 0.980 10 S CB 0.885 64.148 63.200 0.105 0.000 1.017 10 S HN 0.741 nan 8.310 nan 0.000 0.577 11 T N -2.054 112.564 114.554 0.106 0.000 3.176 11 T HA 0.273 4.623 4.350 -0.000 0.000 0.263 11 T C 0.006 174.773 174.700 0.111 0.000 1.021 11 T CA -0.522 61.630 62.100 0.087 0.000 0.905 11 T CB -0.797 68.103 68.868 0.054 0.000 1.057 11 T HN 0.478 nan 8.240 nan 0.000 0.558 12 F N 3.663 123.621 119.950 0.014 0.000 2.608 12 F HA 0.362 4.890 4.527 0.000 0.000 0.380 12 F C -0.114 175.695 175.800 0.016 0.000 1.083 12 F CA 0.250 58.258 58.000 0.013 0.000 1.266 12 F CB 0.358 39.367 39.000 0.015 0.000 1.076 12 F HN 0.038 nan 8.300 nan 0.000 0.574 13 T N 5.236 119.346 114.554 -0.740 0.000 2.815 13 T HA 0.737 5.087 4.350 -0.000 0.000 0.289 13 T C -0.011 174.079 174.700 -1.017 0.000 1.000 13 T CA -0.191 61.518 62.100 -0.652 0.000 0.958 13 T CB 0.941 69.632 68.868 -0.296 0.000 0.944 13 T HN 1.083 nan 8.240 nan 0.000 0.442 14 G N 3.900 112.228 108.800 -0.787 0.000 2.324 14 G HA2 0.453 4.413 3.960 -0.000 0.000 0.293 14 G HA3 0.453 4.413 3.960 -0.000 0.000 0.293 14 G C -3.450 171.472 174.900 0.036 0.000 1.297 14 G CA -0.952 43.900 45.100 -0.413 0.000 0.853 14 G HN 0.463 nan 8.290 nan 0.000 0.535 15 P HA 0.609 nan 4.420 nan 0.000 0.278 15 P C -0.651 176.819 177.300 0.284 0.000 1.238 15 P CA -0.202 63.012 63.100 0.190 0.000 0.794 15 P CB 1.413 33.168 31.700 0.091 0.000 0.955 16 I N 1.627 122.323 120.570 0.209 0.000 2.499 16 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 16 I C -0.458 175.724 176.117 0.107 0.000 1.048 16 I CA -1.139 60.240 61.300 0.132 0.000 1.062 16 I CB 2.481 40.535 38.000 0.090 0.000 1.238 16 I HN -0.026 nan 8.210 nan 0.000 0.426 17 V N 6.730 126.694 119.914 0.084 0.000 2.459 17 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 17 V C -0.241 175.907 176.094 0.090 0.000 1.029 17 V CA -0.685 61.666 62.300 0.085 0.000 0.874 17 V CB 2.117 33.982 31.823 0.070 0.000 0.985 17 V HN 0.408 nan 8.190 nan 0.000 0.438 18 V N 3.682 123.659 119.914 0.104 0.000 2.350 18 V HA 0.595 4.715 4.120 -0.000 0.000 0.285 18 V C -0.867 175.297 176.094 0.117 0.000 1.014 18 V CA -0.297 62.072 62.300 0.115 0.000 0.831 18 V CB 1.485 33.381 31.823 0.122 0.000 1.000 18 V HN 0.944 nan 8.190 nan 0.000 0.433 19 D N 5.491 125.961 120.400 0.116 0.000 2.613 19 D HA 0.487 5.127 4.640 -0.000 0.000 0.230 19 D C -2.439 173.930 176.300 0.114 0.000 1.365 19 D CA -0.726 53.349 54.000 0.125 0.000 0.976 19 D CB 2.572 43.450 40.800 0.130 0.000 1.415 19 D HN 0.427 nan 8.370 nan 0.000 0.589 20 P HA 0.417 nan 4.420 nan 0.000 0.282 20 P C -0.212 177.153 177.300 0.109 0.000 1.249 20 P CA -0.647 62.531 63.100 0.130 0.000 0.806 20 P CB 1.110 32.888 31.700 0.131 0.000 0.984 21 I N 2.834 123.471 120.570 0.112 0.000 2.421 21 I HA 0.047 4.216 4.170 -0.000 0.000 0.291 21 I C 1.420 177.606 176.117 0.114 0.000 1.089 21 I CA 0.204 61.561 61.300 0.095 0.000 1.354 21 I CB 0.197 38.246 38.000 0.082 0.000 1.413 21 I HN 0.514 nan 8.210 nan 0.000 0.513 22 T N 3.655 118.277 114.554 0.113 0.000 2.810 22 T HA 0.394 4.744 4.350 -0.000 0.000 0.277 22 T C 0.781 175.590 174.700 0.182 0.000 0.973 22 T CA -0.732 61.427 62.100 0.100 0.000 0.949 22 T CB 0.673 69.565 68.868 0.039 0.000 1.075 22 T HN 0.617 nan 8.240 nan 0.000 0.537 23 R N -0.027 120.517 120.500 0.073 0.000 3.422 23 R HA -0.136 4.204 4.340 -0.000 0.000 0.267 23 R C -0.142 176.179 176.300 0.036 0.000 1.074 23 R CA 0.812 56.901 56.100 -0.019 0.000 0.718 23 R CB -2.166 28.015 30.300 -0.198 0.000 1.157 23 R HN 0.784 nan 8.270 nan 0.000 0.440 24 I N -4.679 115.961 120.570 0.116 0.000 3.279 24 I HA 0.525 4.695 4.170 -0.000 0.000 0.315 24 I C -0.168 176.002 176.117 0.089 0.000 1.187 24 I CA -1.285 60.106 61.300 0.153 0.000 0.953 24 I CB 1.905 40.022 38.000 0.195 0.000 1.279 24 I HN -0.234 nan 8.210 nan 0.000 0.465 25 E N 1.948 122.209 120.200 0.103 0.000 2.229 25 E HA 0.558 4.908 4.350 -0.000 0.000 0.283 25 E C 0.151 176.765 176.600 0.023 0.000 1.030 25 E CA 1.067 57.505 56.400 0.063 0.000 0.836 25 E CB 0.871 30.634 29.700 0.105 0.000 1.068 25 E HN 1.009 nan 8.360 nan 0.000 0.401 26 G N 4.484 113.221 108.800 -0.106 0.000 2.587 26 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.212 26 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.212 26 G C -0.982 173.711 174.900 -0.345 0.000 1.327 26 G CA -0.524 44.448 45.100 -0.214 0.000 0.898 26 G HN 0.698 nan 8.290 nan 0.000 0.551 27 H N -0.526 118.628 119.070 0.140 0.000 2.762 27 H HA 0.612 5.167 4.556 -0.000 0.000 0.310 27 H C -0.714 174.725 175.328 0.186 0.000 1.004 27 H CA -0.404 55.734 56.048 0.150 0.000 1.267 27 H CB 1.486 31.331 29.762 0.138 0.000 1.437 27 H HN 0.554 nan 8.280 nan 0.000 0.498 28 L N 3.090 124.459 121.223 0.243 0.000 2.408 28 L HA 0.449 4.789 4.340 -0.000 0.000 0.268 28 L C -0.505 176.489 176.870 0.207 0.000 0.986 28 L CA -0.622 54.352 54.840 0.223 0.000 0.820 28 L CB 2.066 44.228 42.059 0.171 0.000 1.303 28 L HN 0.546 nan 8.230 nan 0.000 0.411 29 R N 5.525 126.157 120.500 0.220 0.000 2.494 29 R HA 0.636 4.975 4.340 -0.000 0.000 0.305 29 R C -1.666 174.739 176.300 0.176 0.000 0.959 29 R CA -0.699 55.516 56.100 0.191 0.000 0.864 29 R CB 1.198 31.625 30.300 0.212 0.000 1.159 29 R HN 0.628 nan 8.270 nan 0.000 0.446 30 I N 5.583 126.240 120.570 0.146 0.000 2.378 30 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 30 I C -0.586 175.616 176.117 0.142 0.000 0.992 30 I CA -0.949 60.435 61.300 0.140 0.000 1.154 30 I CB 1.662 39.728 38.000 0.109 0.000 1.315 30 I HN 0.690 nan 8.210 nan 0.000 0.448 31 M N 7.418 127.124 119.600 0.177 0.000 2.383 31 M HA 0.630 5.110 4.480 -0.000 0.000 0.325 31 M C -0.387 176.101 176.300 0.313 0.000 1.092 31 M CA -0.783 54.626 55.300 0.181 0.000 0.961 31 M CB 2.141 34.777 32.600 0.060 0.000 1.672 31 M HN 0.339 nan 8.290 nan 0.000 0.438 32 V N -1.413 118.658 119.914 0.260 0.000 2.888 32 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 32 V C -0.920 175.336 176.094 0.270 0.000 1.114 32 V CA -0.748 61.717 62.300 0.276 0.000 0.940 32 V CB 2.174 34.098 31.823 0.167 0.000 1.021 32 V HN 0.731 nan 8.190 nan 0.000 0.426 33 E N 2.077 122.456 120.200 0.298 0.000 2.197 33 E HA 0.642 4.992 4.350 -0.000 0.000 0.281 33 E C -0.888 175.795 176.600 0.138 0.000 0.995 33 E CA -0.288 56.233 56.400 0.201 0.000 0.808 33 E CB 2.034 31.862 29.700 0.213 0.000 1.093 33 E HN 0.698 nan 8.360 nan 0.000 0.394 34 V N 2.628 122.617 119.914 0.125 0.000 2.581 34 V HA 0.377 4.496 4.120 -0.000 0.000 0.303 34 V C 0.072 176.171 176.094 0.008 0.000 1.041 34 V CA -0.737 61.632 62.300 0.115 0.000 0.907 34 V CB 1.927 33.920 31.823 0.284 0.000 0.994 34 V HN 0.577 nan 8.190 nan 0.000 0.442 35 E N 3.366 123.574 120.200 0.012 0.000 2.246 35 E HA 0.319 4.669 4.350 -0.000 0.000 0.266 35 E C -0.535 176.064 176.600 -0.002 0.000 0.880 35 E CA -0.650 55.734 56.400 -0.026 0.000 0.762 35 E CB 0.941 30.631 29.700 -0.017 0.000 1.180 35 E HN 0.752 nan 8.360 nan 0.000 0.416 36 N N 3.352 122.042 118.700 -0.016 0.000 2.686 36 N HA -0.256 4.484 4.740 -0.000 0.000 0.261 36 N C 0.621 176.164 175.510 0.055 0.000 1.001 36 N CA 1.358 54.418 53.050 0.016 0.000 0.764 36 N CB -1.104 37.389 38.487 0.009 0.000 0.898 36 N HN 0.997 nan 8.380 nan 0.000 0.544 37 G N -1.108 107.755 108.800 0.105 0.000 2.189 37 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 37 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 37 G C 0.044 175.006 174.900 0.103 0.000 0.975 37 G CA 1.073 46.253 45.100 0.133 0.000 0.644 37 G HN 0.547 nan 8.290 nan 0.000 0.537 38 K N -0.076 120.370 120.400 0.078 0.000 2.259 38 K HA 0.574 4.894 4.320 -0.000 0.000 0.249 38 K C 0.138 176.776 176.600 0.064 0.000 0.942 38 K CA -0.969 55.352 56.287 0.057 0.000 0.816 38 K CB 2.783 35.299 32.500 0.026 0.000 1.155 38 K HN -0.007 nan 8.250 nan 0.000 0.428 39 V N 4.034 123.983 119.914 0.058 0.000 2.485 39 V HA -0.048 4.072 4.120 -0.000 0.000 0.287 39 V C 1.384 177.489 176.094 0.019 0.000 1.022 39 V CA 0.517 62.850 62.300 0.054 0.000 1.067 39 V CB 0.205 32.060 31.823 0.053 0.000 0.967 39 V HN 0.823 nan 8.190 nan 0.000 0.479 40 K N 2.340 122.751 120.400 0.018 0.000 2.348 40 K HA 0.264 4.583 4.320 -0.000 0.000 0.194 40 K C 0.116 176.685 176.600 -0.053 0.000 1.052 40 K CA 0.063 56.344 56.287 -0.010 0.000 1.004 40 K CB 0.728 33.228 32.500 0.001 0.000 0.873 40 K HN 0.567 nan 8.250 nan 0.000 0.523 41 D N -0.480 119.883 120.400 -0.062 0.000 2.623 41 D HA 0.589 5.229 4.640 -0.000 0.000 0.241 41 D C -1.932 174.191 176.300 -0.295 0.000 1.241 41 D CA -0.435 53.420 54.000 -0.242 0.000 0.788 41 D CB 2.488 43.145 40.800 -0.239 0.000 1.413 41 D HN 0.226 nan 8.370 nan 0.000 0.429 42 A N 1.220 123.612 122.820 -0.714 0.000 2.594 42 A HA 0.751 5.071 4.320 -0.000 0.000 0.295 42 A C -1.803 175.296 177.584 -0.808 0.000 1.071 42 A CA -0.795 50.978 52.037 -0.440 0.000 0.685 42 A CB 1.712 20.595 19.000 -0.195 0.000 1.285 42 A HN 0.362 nan 8.150 nan 0.000 0.405 43 W N 0.774 121.976 121.300 -0.163 0.000 3.097 43 W HA 0.520 5.179 4.660 -0.000 0.000 0.335 43 W C -0.211 176.271 176.519 -0.062 0.000 1.114 43 W CA -0.508 56.672 57.345 -0.274 0.000 1.231 43 W CB 2.374 31.471 29.460 -0.604 0.000 1.388 43 W HN 0.740 nan 8.180 nan 0.000 0.485 44 S N 2.251 118.108 115.700 0.262 0.000 2.448 44 S HA 0.359 4.829 4.470 -0.000 0.000 0.320 44 S C -0.544 174.263 174.600 0.346 0.000 1.071 44 S CA -0.082 58.257 58.200 0.233 0.000 1.113 44 S CB 0.895 64.169 63.200 0.122 0.000 0.972 44 S HN 0.332 nan 8.310 nan 0.000 0.465 45 S N 4.423 120.305 115.700 0.304 0.000 2.601 45 S HA 0.476 4.946 4.470 -0.000 0.000 0.312 45 S C -0.376 174.415 174.600 0.319 0.000 1.107 45 S CA -0.568 57.827 58.200 0.324 0.000 1.129 45 S CB 0.430 63.829 63.200 0.332 0.000 0.982 45 S HN 0.670 nan 8.310 nan 0.000 0.469 46 S N 4.120 120.013 115.700 0.321 0.000 2.528 46 S HA 0.249 4.719 4.470 -0.000 0.000 0.277 46 S C 0.725 175.699 174.600 0.624 0.000 1.297 46 S CA -0.521 57.923 58.200 0.408 0.000 1.052 46 S CB 1.006 64.437 63.200 0.385 0.000 0.917 46 S HN 0.745 nan 8.310 nan 0.000 0.492 47 Q N 1.119 121.256 119.800 0.562 0.000 2.194 47 Q HA 0.317 4.657 4.340 -0.000 0.000 0.214 47 Q C -0.814 175.442 176.000 0.427 0.000 0.838 47 Q CA -0.036 56.101 55.803 0.557 0.000 0.972 47 Q CB 0.510 29.476 28.738 0.379 0.000 1.131 47 Q HN 0.535 nan 8.270 nan 0.000 0.498 48 L N -0.050 121.391 121.223 0.365 0.000 2.436 48 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 48 L C -1.812 174.931 176.870 -0.212 0.000 0.974 48 L CA -0.867 53.983 54.840 0.016 0.000 0.826 48 L CB 1.847 43.944 42.059 0.062 0.000 1.291 48 L HN -0.096 nan 8.230 nan 0.000 0.406 49 F N 4.395 123.859 119.950 -0.809 0.000 2.493 49 F HA 0.607 5.134 4.527 -0.000 0.000 0.329 49 F C 0.562 176.075 175.800 -0.480 0.000 1.126 49 F CA -0.279 57.203 58.000 -0.863 0.000 0.937 49 F CB 1.776 39.646 39.000 -1.883 0.000 1.146 49 F HN 0.628 nan 8.300 nan 0.000 0.442 50 R N 2.677 122.567 120.500 -1.017 0.000 2.164 50 R HA 0.316 4.656 4.340 -0.000 0.000 0.198 50 R C 0.592 176.355 176.300 -0.896 0.000 1.028 50 R CA 0.408 56.070 56.100 -0.730 0.000 1.083 50 R CB 0.321 30.402 30.300 -0.365 0.000 1.026 50 R HN 0.948 nan 8.270 nan 0.000 0.514 51 G N 1.589 109.637 108.800 -1.254 0.000 2.303 51 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 51 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 51 G C 0.491 175.270 174.900 -0.201 0.000 1.106 51 G CA -0.063 44.642 45.100 -0.659 0.000 0.900 51 G HN 0.143 nan 8.290 nan 0.000 0.495 52 L N -0.710 120.424 121.223 -0.150 0.000 2.042 52 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 52 L C 2.801 179.646 176.870 -0.042 0.000 1.076 52 L CA 2.234 57.035 54.840 -0.065 0.000 0.749 52 L CB -0.456 41.577 42.059 -0.044 0.000 0.893 52 L HN 0.508 nan 8.230 nan 0.000 0.432 53 E N 0.477 120.712 120.200 0.059 0.000 2.085 53 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 53 E C 2.213 178.854 176.600 0.068 0.000 0.994 53 E CA 1.421 57.886 56.400 0.108 0.000 0.801 53 E CB -0.180 29.639 29.700 0.199 0.000 0.743 53 E HN 0.473 nan 8.360 nan 0.000 0.453 54 I N 0.650 121.270 120.570 0.082 0.000 2.179 54 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 54 I C 2.302 178.414 176.117 -0.008 0.000 1.088 54 I CA 1.059 62.401 61.300 0.071 0.000 1.357 54 I CB -0.230 37.845 38.000 0.125 0.000 1.051 54 I HN 0.086 nan 8.210 nan 0.000 0.409 55 I N 0.482 121.020 120.570 -0.054 0.000 2.264 55 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 55 I C 2.366 178.317 176.117 -0.277 0.000 1.111 55 I CA 1.469 62.691 61.300 -0.131 0.000 1.382 55 I CB -0.269 37.668 38.000 -0.105 0.000 1.060 55 I HN 0.215 nan 8.210 nan 0.000 0.418 56 L N 0.324 121.365 121.223 -0.303 0.000 2.201 56 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 56 L C 1.412 178.153 176.870 -0.214 0.000 1.105 56 L CA 0.550 55.154 54.840 -0.394 0.000 0.775 56 L CB -0.408 41.412 42.059 -0.398 0.000 0.913 56 L HN 0.135 nan 8.230 nan 0.000 0.440 57 K N 0.526 120.866 120.400 -0.099 0.000 2.472 57 K HA 0.071 4.391 4.320 -0.000 0.000 0.280 57 K C 1.042 177.614 176.600 -0.046 0.000 1.028 57 K CA 0.865 57.133 56.287 -0.033 0.000 1.045 57 K CB 0.195 32.699 32.500 0.007 0.000 0.902 57 K HN 0.262 nan 8.250 nan 0.000 0.478 58 G N 3.426 112.213 108.800 -0.022 0.000 2.199 58 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.254 58 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.254 58 G C 0.126 175.009 174.900 -0.029 0.000 0.982 58 G CA 0.117 45.208 45.100 -0.016 0.000 0.632 58 G HN 0.637 nan 8.290 nan 0.000 0.529 59 R N 0.323 120.782 120.500 -0.069 0.000 2.541 59 R HA 0.423 4.763 4.340 -0.000 0.000 0.263 59 R C -0.233 176.054 176.300 -0.021 0.000 1.112 59 R CA -0.550 55.504 56.100 -0.076 0.000 1.170 59 R CB 0.364 30.541 30.300 -0.205 0.000 1.167 59 R HN 0.167 nan 8.270 nan 0.000 0.582 60 D N 1.399 121.807 120.400 0.013 0.000 2.382 60 D HA 0.019 4.659 4.640 -0.000 0.000 0.259 60 D C -1.649 174.683 176.300 0.054 0.000 1.224 60 D CA -1.778 52.256 54.000 0.058 0.000 0.894 60 D CB 1.186 42.040 40.800 0.090 0.000 1.127 60 D HN 0.134 nan 8.370 nan 0.000 0.487 61 P HA -0.140 nan 4.420 nan 0.000 0.218 61 P C 1.123 178.453 177.300 0.050 0.000 1.146 61 P CA 1.120 64.263 63.100 0.072 0.000 0.813 61 P CB 0.207 31.967 31.700 0.099 0.000 0.778 62 R N -0.656 119.901 120.500 0.094 0.000 2.120 62 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 62 R C 1.480 177.837 176.300 0.096 0.000 1.123 62 R CA 1.309 57.466 56.100 0.095 0.000 0.975 62 R CB -0.657 29.762 30.300 0.199 0.000 0.866 62 R HN 0.255 nan 8.270 nan 0.000 0.446 63 D N 0.418 120.901 120.400 0.138 0.000 2.277 63 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 63 D C 1.755 178.168 176.300 0.189 0.000 0.962 63 D CA 0.881 55.033 54.000 0.254 0.000 0.865 63 D CB -0.120 40.877 40.800 0.329 0.000 0.939 63 D HN 0.184 nan 8.370 nan 0.000 0.510 64 A N 1.783 124.589 122.820 -0.025 0.000 1.896 64 A HA -0.357 3.963 4.320 -0.000 0.000 0.220 64 A C 2.178 179.667 177.584 -0.158 0.000 1.206 64 A CA 2.756 54.654 52.037 -0.231 0.000 0.647 64 A CB -1.080 17.670 19.000 -0.417 0.000 0.828 64 A HN 0.444 nan 8.150 nan 0.000 0.455 65 Q N -1.686 118.001 119.800 -0.189 0.000 2.197 65 Q HA -0.263 4.077 4.340 -0.000 0.000 0.207 65 Q C 1.801 177.647 176.000 -0.256 0.000 0.984 65 Q CA 1.933 57.591 55.803 -0.241 0.000 0.869 65 Q CB -0.668 27.846 28.738 -0.373 0.000 0.906 65 Q HN 0.795 nan 8.270 nan 0.000 0.426 66 H N -0.807 118.252 119.070 -0.018 0.000 2.436 66 H HA 0.012 4.568 4.556 -0.000 0.000 0.294 66 H C 1.581 176.794 175.328 -0.191 0.000 1.048 66 H CA 1.090 57.073 56.048 -0.108 0.000 1.353 66 H CB -0.181 29.503 29.762 -0.130 0.000 1.414 66 H HN 0.317 nan 8.280 nan 0.000 0.536 67 F N 1.214 121.126 119.950 -0.063 0.000 2.128 67 F HA -0.155 4.372 4.527 -0.000 0.000 0.295 67 F C 2.893 178.597 175.800 -0.161 0.000 1.100 67 F CA 1.686 59.614 58.000 -0.120 0.000 1.260 67 F CB -0.614 38.289 39.000 -0.161 0.000 1.009 67 F HN 0.176 nan 8.300 nan 0.000 0.476 68 T N -2.169 112.393 114.554 0.013 0.000 2.867 68 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 68 T C 1.858 176.538 174.700 -0.034 0.000 1.057 68 T CA 1.272 63.341 62.100 -0.052 0.000 1.136 68 T CB -0.664 68.209 68.868 0.007 0.000 0.874 68 T HN 0.335 nan 8.240 nan 0.000 0.466 69 Q N 0.661 120.444 119.800 -0.027 0.000 2.197 69 Q HA -0.143 4.196 4.340 -0.000 0.000 0.207 69 Q C 2.042 177.911 176.000 -0.218 0.000 0.984 69 Q CA 1.310 57.072 55.803 -0.069 0.000 0.869 69 Q CB -0.091 28.561 28.738 -0.144 0.000 0.906 69 Q HN 0.345 nan 8.270 nan 0.000 0.426 70 R N -0.432 119.918 120.500 -0.251 0.000 2.323 70 R HA 0.086 4.426 4.340 -0.000 0.000 0.198 70 R C 1.647 177.930 176.300 -0.029 0.000 0.988 70 R CA 0.717 56.726 56.100 -0.152 0.000 1.041 70 R CB -0.441 29.781 30.300 -0.129 0.000 0.926 70 R HN 0.335 nan 8.270 nan 0.000 0.476 71 A N -0.764 121.997 122.820 -0.098 0.000 2.019 71 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 71 A C 0.775 178.371 177.584 0.020 0.000 1.164 71 A CA 1.104 53.062 52.037 -0.132 0.000 0.644 71 A CB -0.072 18.633 19.000 -0.491 0.000 0.805 71 A HN 0.385 nan 8.150 nan 0.000 0.449 72 C N -3.478 115.910 119.300 0.146 0.000 3.113 72 C HA 0.569 5.029 4.460 -0.000 0.000 0.376 72 C C 1.223 176.417 174.990 0.340 0.000 1.077 72 C CA -0.215 58.947 59.018 0.240 0.000 1.253 72 C CB 1.016 28.929 27.740 0.287 0.000 1.637 72 C HN 0.499 nan 8.230 nan 0.000 0.535 73 G N 2.959 111.904 108.800 0.242 0.000 3.020 73 G HA2 0.105 4.065 3.960 -0.000 0.000 0.217 73 G HA3 0.105 4.065 3.960 -0.000 0.000 0.217 73 G C 0.958 175.906 174.900 0.080 0.000 1.144 73 G CA 0.488 45.656 45.100 0.114 0.000 0.760 73 G HN 0.753 nan 8.290 nan 0.000 0.548 74 M N 0.724 120.407 119.600 0.138 0.000 2.171 74 M HA 0.045 4.525 4.480 -0.000 0.000 0.260 74 M C 1.744 178.150 176.300 0.177 0.000 1.087 74 M CA 1.057 56.446 55.300 0.149 0.000 1.154 74 M CB 0.073 32.764 32.600 0.153 0.000 1.331 74 M HN 0.222 nan 8.290 nan 0.000 0.431 75 C N 1.653 121.065 119.300 0.187 0.000 3.093 75 C HA 0.318 4.778 4.460 -0.000 0.000 0.515 75 C C 1.046 176.169 174.990 0.223 0.000 1.253 75 C CA -1.038 58.086 59.018 0.177 0.000 1.476 75 C CB -2.558 25.265 27.740 0.138 0.000 1.873 75 C HN 0.458 nan 8.230 nan 0.000 0.632 76 T N -0.197 114.499 114.554 0.237 0.000 2.791 76 T HA 0.164 4.514 4.350 -0.000 0.000 0.323 76 T C 0.525 175.440 174.700 0.359 0.000 1.082 76 T CA 1.730 64.021 62.100 0.319 0.000 1.084 76 T CB 0.115 69.122 68.868 0.232 0.000 0.992 76 T HN 1.432 nan 8.240 nan 0.000 0.547 77 Y N 1.006 121.436 120.300 0.217 0.000 2.786 77 Y HA -0.388 4.162 4.550 -0.000 0.000 0.482 77 Y C 1.636 177.584 175.900 0.080 0.000 1.231 77 Y CA 3.339 61.533 58.100 0.156 0.000 2.675 77 Y CB -2.137 36.422 38.460 0.165 0.000 0.944 77 Y HN 0.512 nan 8.280 nan 0.000 0.535 78 V N -0.936 118.889 119.914 -0.149 0.000 2.469 78 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 78 V C 2.208 178.024 176.094 -0.463 0.000 1.064 78 V CA 2.599 64.654 62.300 -0.408 0.000 1.066 78 V CB -0.908 30.759 31.823 -0.260 0.000 0.667 78 V HN 0.700 nan 8.190 nan 0.000 0.461 79 H N 0.689 119.670 119.070 -0.148 0.000 2.436 79 H HA 0.254 4.810 4.556 -0.000 0.000 0.294 79 H C 2.529 177.767 175.328 -0.150 0.000 1.048 79 H CA 1.518 57.514 56.048 -0.086 0.000 1.353 79 H CB -0.123 29.720 29.762 0.134 0.000 1.414 79 H HN 0.592 nan 8.280 nan 0.000 0.536 80 A N 1.437 124.213 122.820 -0.073 0.000 1.902 80 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 80 A C 2.479 179.874 177.584 -0.314 0.000 1.181 80 A CA 1.309 53.249 52.037 -0.161 0.000 0.623 80 A CB -0.749 18.199 19.000 -0.086 0.000 0.818 80 A HN 0.282 nan 8.150 nan 0.000 0.443 81 L N -0.168 120.729 121.223 -0.543 0.000 2.017 81 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 81 L C 2.666 179.264 176.870 -0.453 0.000 1.073 81 L CA 2.379 56.880 54.840 -0.566 0.000 0.745 81 L CB -0.859 40.697 42.059 -0.839 0.000 0.894 81 L HN 0.333 nan 8.230 nan 0.000 0.432 82 A N -1.586 120.910 122.820 -0.541 0.000 1.933 82 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 82 A C 2.394 179.682 177.584 -0.494 0.000 1.175 82 A CA 1.992 53.642 52.037 -0.645 0.000 0.628 82 A CB -0.912 17.480 19.000 -1.013 0.000 0.814 82 A HN 0.543 nan 8.150 nan 0.000 0.444 83 S N -0.078 115.457 115.700 -0.275 0.000 2.387 83 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 83 S C 2.282 176.853 174.600 -0.048 0.000 1.026 83 S CA 1.290 59.572 58.200 0.136 0.000 0.972 83 S CB -0.208 63.153 63.200 0.270 0.000 0.814 83 S HN 0.651 nan 8.310 nan 0.000 0.477 84 S N 1.549 117.141 115.700 -0.180 0.000 2.368 84 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 84 S C 1.915 176.379 174.600 -0.226 0.000 1.029 84 S CA 0.844 58.912 58.200 -0.221 0.000 0.988 84 S CB -0.175 62.868 63.200 -0.262 0.000 0.838 84 S HN 0.423 nan 8.310 nan 0.000 0.462 85 R N 0.220 120.570 120.500 -0.249 0.000 2.091 85 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 85 R C 2.733 178.895 176.300 -0.231 0.000 1.136 85 R CA 1.478 57.425 56.100 -0.255 0.000 0.959 85 R CB -0.898 29.211 30.300 -0.319 0.000 0.856 85 R HN 0.502 nan 8.270 nan 0.000 0.437 86 C N 0.285 119.457 119.300 -0.212 0.000 2.436 86 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 86 C C 2.578 177.498 174.990 -0.117 0.000 1.241 86 C CA 0.776 59.688 59.018 -0.177 0.000 1.721 86 C CB -0.689 26.976 27.740 -0.125 0.000 2.043 86 C HN 0.297 nan 8.230 nan 0.000 0.472 87 V N 1.310 121.168 119.914 -0.094 0.000 2.548 87 V HA -0.109 4.011 4.120 -0.000 0.000 0.249 87 V C 2.279 178.248 176.094 -0.209 0.000 1.055 87 V CA 2.261 64.490 62.300 -0.119 0.000 1.065 87 V CB -0.773 30.969 31.823 -0.134 0.000 0.681 87 V HN 0.514 nan 8.190 nan 0.000 0.462 88 D N 0.319 120.577 120.400 -0.238 0.000 2.104 88 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 88 D C 1.938 178.145 176.300 -0.156 0.000 0.994 88 D CA 1.857 55.713 54.000 -0.240 0.000 0.830 88 D CB -0.271 40.399 40.800 -0.215 0.000 0.959 88 D HN 0.508 nan 8.370 nan 0.000 0.452 89 D N 0.168 120.486 120.400 -0.137 0.000 2.117 89 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 89 D C 1.925 178.190 176.300 -0.060 0.000 0.982 89 D CA 1.519 55.461 54.000 -0.097 0.000 0.828 89 D CB -0.082 40.649 40.800 -0.115 0.000 0.967 89 D HN 0.087 nan 8.370 nan 0.000 0.464 90 A N 0.052 122.837 122.820 -0.058 0.000 1.933 90 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 90 A C 2.287 179.867 177.584 -0.008 0.000 1.175 90 A CA 1.910 53.932 52.037 -0.024 0.000 0.628 90 A CB -0.745 18.249 19.000 -0.009 0.000 0.814 90 A HN 0.392 nan 8.150 nan 0.000 0.444 91 V N -4.040 115.859 119.914 -0.026 0.000 3.649 91 V HA 0.208 4.328 4.120 -0.000 0.000 0.275 91 V C 0.452 176.575 176.094 0.047 0.000 1.281 91 V CA 0.563 62.887 62.300 0.041 0.000 1.143 91 V CB -1.015 30.863 31.823 0.091 0.000 0.892 91 V HN 0.548 nan 8.190 nan 0.000 0.441 92 K N -0.731 119.671 120.400 0.003 0.000 3.117 92 K HA -0.147 4.173 4.320 -0.000 0.000 0.269 92 K C -0.102 176.510 176.600 0.020 0.000 1.098 92 K CA 0.791 57.083 56.287 0.009 0.000 0.785 92 K CB -2.235 30.280 32.500 0.025 0.000 1.242 92 K HN 0.589 nan 8.250 nan 0.000 0.491 93 V N 0.855 120.767 119.914 -0.003 0.000 2.472 93 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 93 V C -0.131 175.950 176.094 -0.021 0.000 1.037 93 V CA -0.252 62.056 62.300 0.013 0.000 0.908 93 V CB 1.868 33.709 31.823 0.030 0.000 0.985 93 V HN 0.346 nan 8.190 nan 0.000 0.454 94 S N 7.396 123.096 115.700 0.000 0.000 2.422 94 S HA 0.473 4.943 4.470 -0.000 0.000 0.298 94 S C -0.081 174.513 174.600 -0.009 0.000 1.118 94 S CA -0.846 57.347 58.200 -0.011 0.000 1.083 94 S CB 0.208 63.409 63.200 0.001 0.000 0.971 94 S HN 0.848 nan 8.310 nan 0.000 0.478 95 I N 3.125 123.676 120.570 -0.032 0.000 2.754 95 I HA 0.453 4.623 4.170 -0.000 0.000 0.285 95 I C -2.439 173.672 176.117 -0.009 0.000 1.166 95 I CA -1.907 59.376 61.300 -0.029 0.000 1.417 95 I CB -0.125 37.840 38.000 -0.058 0.000 1.382 95 I HN 0.337 nan 8.210 nan 0.000 0.588 96 P HA 0.090 nan 4.420 nan 0.000 0.269 96 P C 0.440 177.742 177.300 0.004 0.000 1.209 96 P CA -0.085 63.023 63.100 0.012 0.000 0.776 96 P CB 1.015 32.730 31.700 0.024 0.000 0.876 97 A N 2.957 125.784 122.820 0.011 0.000 1.958 97 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 97 A C 1.945 179.532 177.584 0.005 0.000 1.178 97 A CA 2.046 54.088 52.037 0.009 0.000 0.642 97 A CB -1.195 17.815 19.000 0.016 0.000 0.816 97 A HN 0.540 nan 8.150 nan 0.000 0.453 98 N N 0.048 118.753 118.700 0.008 0.000 2.188 98 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 98 N C 1.886 177.390 175.510 -0.010 0.000 1.018 98 N CA 1.487 54.538 53.050 0.002 0.000 0.858 98 N CB -0.587 37.906 38.487 0.009 0.000 0.989 98 N HN 0.493 nan 8.380 nan 0.000 0.426 99 A N 1.357 124.169 122.820 -0.014 0.000 1.902 99 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 99 A C 2.260 179.840 177.584 -0.008 0.000 1.181 99 A CA 1.252 53.280 52.037 -0.016 0.000 0.623 99 A CB -0.492 18.487 19.000 -0.036 0.000 0.818 99 A HN 0.243 nan 8.150 nan 0.000 0.443 100 R N -0.757 119.733 120.500 -0.016 0.000 2.080 100 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 100 R C 2.173 178.458 176.300 -0.026 0.000 1.137 100 R CA 2.161 58.248 56.100 -0.021 0.000 0.943 100 R CB -0.365 29.923 30.300 -0.019 0.000 0.846 100 R HN 0.553 nan 8.270 nan 0.000 0.431 101 M N -0.054 119.530 119.600 -0.026 0.000 2.086 101 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 101 M C 2.548 178.820 176.300 -0.046 0.000 1.067 101 M CA 1.843 57.116 55.300 -0.045 0.000 1.116 101 M CB -0.248 32.340 32.600 -0.021 0.000 1.348 101 M HN 0.283 nan 8.290 nan 0.000 0.407 102 M N -0.067 119.521 119.600 -0.020 0.000 2.117 102 M HA -0.218 4.262 4.480 -0.000 0.000 0.262 102 M C 2.203 178.547 176.300 0.072 0.000 1.065 102 M CA 1.831 57.121 55.300 -0.017 0.000 1.114 102 M CB -0.082 32.531 32.600 0.021 0.000 1.361 102 M HN 0.105 nan 8.290 nan 0.000 0.408 103 R N -0.098 120.493 120.500 0.152 0.000 2.081 103 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 103 R C 1.795 178.202 176.300 0.179 0.000 1.131 103 R CA 1.719 57.974 56.100 0.258 0.000 0.960 103 R CB -0.511 29.870 30.300 0.136 0.000 0.856 103 R HN 0.449 nan 8.270 nan 0.000 0.436 104 N N 0.646 119.363 118.700 0.029 0.000 2.188 104 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 104 N C 1.753 177.244 175.510 -0.032 0.000 1.018 104 N CA 0.948 53.971 53.050 -0.046 0.000 0.858 104 N CB -0.130 38.269 38.487 -0.147 0.000 0.989 104 N HN 0.164 nan 8.380 nan 0.000 0.426 105 L N 0.024 121.210 121.223 -0.062 0.000 2.093 105 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 105 L C 1.979 178.888 176.870 0.065 0.000 1.085 105 L CA 0.624 55.466 54.840 0.004 0.000 0.755 105 L CB -0.163 41.897 42.059 0.002 0.000 0.904 105 L HN -0.012 nan 8.230 nan 0.000 0.435 106 V N -0.764 119.117 119.914 -0.055 0.000 2.427 106 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 106 V C 2.382 178.456 176.094 -0.034 0.000 1.051 106 V CA 1.621 63.793 62.300 -0.213 0.000 1.048 106 V CB -0.342 31.093 31.823 -0.646 0.000 0.666 106 V HN 0.420 nan 8.190 nan 0.000 0.456 107 M N 1.170 120.906 119.600 0.227 0.000 2.080 107 M HA -0.136 4.344 4.480 -0.000 0.000 0.260 107 M C 2.116 178.631 176.300 0.358 0.000 1.068 107 M CA 2.326 57.847 55.300 0.367 0.000 1.109 107 M CB -0.808 31.897 32.600 0.175 0.000 1.342 107 M HN 0.253 nan 8.290 nan 0.000 0.405 108 A N -1.015 122.007 122.820 0.336 0.000 1.892 108 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 108 A C 2.263 180.012 177.584 0.275 0.000 1.188 108 A CA 2.510 54.718 52.037 0.284 0.000 0.631 108 A CB -1.333 17.765 19.000 0.164 0.000 0.822 108 A HN 0.617 nan 8.150 nan 0.000 0.447 109 S N -0.720 115.116 115.700 0.226 0.000 2.370 109 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 109 S C 2.123 176.850 174.600 0.211 0.000 1.033 109 S CA 1.692 60.001 58.200 0.183 0.000 1.011 109 S CB -0.325 62.967 63.200 0.153 0.000 0.852 109 S HN 0.702 nan 8.310 nan 0.000 0.457 110 Q N 0.418 120.359 119.800 0.236 0.000 2.084 110 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 110 Q C 1.651 177.815 176.000 0.273 0.000 0.978 110 Q CA 1.661 57.621 55.803 0.263 0.000 0.844 110 Q CB -0.631 28.289 28.738 0.304 0.000 0.898 110 Q HN 0.566 nan 8.270 nan 0.000 0.426 111 Y N 0.238 120.596 120.300 0.096 0.000 2.114 111 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 111 Y C 2.037 177.905 175.900 -0.053 0.000 1.165 111 Y CA 1.635 59.685 58.100 -0.083 0.000 1.148 111 Y CB -0.419 38.084 38.460 0.072 0.000 0.972 111 Y HN 0.126 nan 8.280 nan 0.000 0.504 112 L N -1.436 119.953 121.223 0.277 0.000 2.017 112 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 112 L C 2.599 179.607 176.870 0.230 0.000 1.073 112 L CA 1.797 56.788 54.840 0.251 0.000 0.745 112 L CB -0.862 41.322 42.059 0.208 0.000 0.894 112 L HN 0.372 nan 8.230 nan 0.000 0.432 113 H N 0.101 119.257 119.070 0.142 0.000 2.321 113 H HA -0.220 4.336 4.556 -0.000 0.000 0.300 113 H C 1.847 177.263 175.328 0.146 0.000 1.087 113 H CA 2.128 58.252 56.048 0.127 0.000 1.319 113 H CB 0.128 29.949 29.762 0.097 0.000 1.379 113 H HN 0.304 nan 8.280 nan 0.000 0.501 114 D N -0.316 120.198 120.400 0.190 0.000 2.097 114 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 114 D C 2.104 178.542 176.300 0.230 0.000 0.984 114 D CA 0.916 55.019 54.000 0.173 0.000 0.826 114 D CB -0.191 40.675 40.800 0.110 0.000 0.973 114 D HN 0.445 nan 8.370 nan 0.000 0.460 115 H N 0.229 119.387 119.070 0.147 0.000 2.387 115 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 115 H C 2.295 177.677 175.328 0.091 0.000 1.090 115 H CA 0.442 56.600 56.048 0.184 0.000 1.332 115 H CB -0.454 29.478 29.762 0.283 0.000 1.386 115 H HN 0.197 nan 8.280 nan 0.000 0.516 116 L N -0.552 120.771 121.223 0.166 0.000 2.005 116 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 116 L C 2.457 179.325 176.870 -0.002 0.000 1.072 116 L CA 0.742 55.593 54.840 0.018 0.000 0.744 116 L CB -0.318 41.811 42.059 0.118 0.000 0.895 116 L HN 0.085 nan 8.230 nan 0.000 0.433 117 V N -0.708 119.195 119.914 -0.018 0.000 2.392 117 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 117 V C 2.476 178.589 176.094 0.031 0.000 1.059 117 V CA 1.914 64.237 62.300 0.038 0.000 1.051 117 V CB -0.892 30.943 31.823 0.019 0.000 0.658 117 V HN 0.547 nan 8.190 nan 0.000 0.455 118 H N -0.793 118.293 119.070 0.025 0.000 2.293 118 H HA -0.213 4.343 4.556 -0.000 0.000 0.300 118 H C 2.299 177.628 175.328 0.002 0.000 1.082 118 H CA 2.415 58.488 56.048 0.041 0.000 1.308 118 H CB -0.165 29.658 29.762 0.101 0.000 1.375 118 H HN 0.428 nan 8.280 nan 0.000 0.495 119 F N 0.831 120.666 119.950 -0.192 0.000 2.075 119 F HA -0.258 4.269 4.527 -0.000 0.000 0.297 119 F C 2.049 177.584 175.800 -0.441 0.000 1.113 119 F CA 1.682 59.468 58.000 -0.356 0.000 1.218 119 F CB -0.863 37.705 39.000 -0.719 0.000 0.984 119 F HN 0.079 nan 8.300 nan 0.000 0.472 120 Y N -0.482 119.571 120.300 -0.411 0.000 2.184 120 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 120 Y C 2.540 178.173 175.900 -0.445 0.000 1.129 120 Y CA 2.318 60.103 58.100 -0.524 0.000 1.144 120 Y CB -0.927 37.140 38.460 -0.655 0.000 0.995 120 Y HN 0.218 nan 8.280 nan 0.000 0.513 121 H N -1.947 117.081 119.070 -0.070 0.000 2.595 121 H HA 0.203 4.759 4.556 -0.000 0.000 0.265 121 H C 1.494 176.778 175.328 -0.074 0.000 0.953 121 H CA 0.528 56.512 56.048 -0.107 0.000 1.197 121 H CB 0.340 29.974 29.762 -0.214 0.000 1.438 121 H HN 0.201 nan 8.280 nan 0.000 0.531 122 L N -1.398 119.741 121.223 -0.140 0.000 2.433 122 L HA 0.108 4.448 4.340 -0.000 0.000 0.200 122 L C 1.973 178.571 176.870 -0.454 0.000 1.059 122 L CA 0.571 55.231 54.840 -0.299 0.000 0.835 122 L CB -0.117 41.743 42.059 -0.331 0.000 1.076 122 L HN 0.326 nan 8.230 nan 0.000 0.481 123 H N 0.016 118.714 119.070 -0.620 0.000 2.451 123 H HA 0.104 4.660 4.556 -0.000 0.000 0.294 123 H C 2.247 177.437 175.328 -0.231 0.000 1.028 123 H CA 0.762 56.549 56.048 -0.436 0.000 1.349 123 H CB 0.622 30.175 29.762 -0.349 0.000 1.444 123 H HN 0.266 nan 8.280 nan 0.000 0.538 124 A N 1.070 123.710 122.820 -0.299 0.000 1.972 124 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 124 A C 2.229 179.778 177.584 -0.058 0.000 1.169 124 A CA 0.908 52.747 52.037 -0.330 0.000 0.635 124 A CB -0.743 17.951 19.000 -0.510 0.000 0.810 124 A HN 0.416 nan 8.150 nan 0.000 0.446 125 L N -0.251 120.977 121.223 0.008 0.000 2.450 125 L HA -0.165 4.175 4.340 -0.000 0.000 0.224 125 L C 1.249 178.198 176.870 0.132 0.000 1.149 125 L CA 0.834 55.736 54.840 0.103 0.000 0.816 125 L CB -0.547 41.637 42.059 0.210 0.000 0.932 125 L HN 0.317 nan 8.230 nan 0.000 0.449 126 D N -1.031 119.310 120.400 -0.100 0.000 2.277 126 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 126 D C 1.579 177.390 176.300 -0.815 0.000 0.962 126 D CA 1.117 54.852 54.000 -0.442 0.000 0.865 126 D CB 0.040 40.378 40.800 -0.771 0.000 0.939 126 D HN 0.436 nan 8.370 nan 0.000 0.510 127 W N -0.053 121.041 121.300 -0.343 0.000 2.873 127 W HA 0.247 4.906 4.660 -0.001 0.000 0.282 127 W C 0.162 176.624 176.519 -0.094 0.000 1.118 127 W CA -0.166 56.861 57.345 -0.531 0.000 1.480 127 W CB 0.510 29.516 29.460 -0.755 0.000 0.954 127 W HN -0.367 nan 8.180 nan 0.000 0.591 128 V N 2.340 122.356 119.914 0.170 0.000 2.398 128 V HA 0.165 4.284 4.120 -0.000 0.000 0.286 128 V C -0.619 175.282 176.094 -0.321 0.000 1.026 128 V CA -0.595 61.699 62.300 -0.010 0.000 0.868 128 V CB 1.443 33.205 31.823 -0.102 0.000 0.982 128 V HN -0.155 nan 8.190 nan 0.000 0.443 129 D N 4.385 124.511 120.400 -0.457 0.000 2.468 129 D HA 0.181 4.820 4.640 -0.000 0.000 0.218 129 D C 0.963 176.698 176.300 -0.942 0.000 1.155 129 D CA -0.108 53.258 54.000 -1.058 0.000 0.924 129 D CB 1.587 42.036 40.800 -0.585 0.000 1.029 129 D HN 0.231 nan 8.370 nan 0.000 0.515 130 V N 3.346 122.467 119.914 -1.322 0.000 2.380 130 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 130 V C 2.523 178.313 176.094 -0.505 0.000 1.063 130 V CA 2.500 64.321 62.300 -0.797 0.000 1.055 130 V CB -0.867 30.388 31.823 -0.945 0.000 0.657 130 V HN 0.726 nan 8.190 nan 0.000 0.455 131 T N -1.484 112.838 114.554 -0.386 0.000 2.904 131 T HA -0.008 4.342 4.350 -0.000 0.000 0.267 131 T C 1.843 176.459 174.700 -0.139 0.000 1.059 131 T CA 1.124 63.137 62.100 -0.145 0.000 1.137 131 T CB -0.321 68.572 68.868 0.041 0.000 0.879 131 T HN 0.469 nan 8.240 nan 0.000 0.467 132 A N 1.397 124.103 122.820 -0.189 0.000 2.119 132 A HA 0.549 4.869 4.320 -0.000 0.000 0.217 132 A C 2.657 180.164 177.584 -0.128 0.000 1.153 132 A CA 1.106 53.064 52.037 -0.132 0.000 0.692 132 A CB -1.053 17.869 19.000 -0.130 0.000 0.799 132 A HN 0.667 nan 8.150 nan 0.000 0.458 133 A N 0.054 122.773 122.820 -0.168 0.000 2.019 133 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 133 A C 1.967 179.493 177.584 -0.097 0.000 1.164 133 A CA 1.311 53.265 52.037 -0.138 0.000 0.644 133 A CB -0.544 18.354 19.000 -0.171 0.000 0.805 133 A HN 0.504 nan 8.150 nan 0.000 0.449 134 L N -1.372 119.799 121.223 -0.087 0.000 2.275 134 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 134 L C 2.061 178.906 176.870 -0.040 0.000 1.119 134 L CA 1.251 56.059 54.840 -0.053 0.000 0.790 134 L CB -0.287 41.748 42.059 -0.040 0.000 0.919 134 L HN 0.296 nan 8.230 nan 0.000 0.443 135 K N 0.192 120.565 120.400 -0.045 0.000 2.487 135 K HA 0.169 4.489 4.320 -0.000 0.000 0.192 135 K C 0.720 177.300 176.600 -0.033 0.000 1.027 135 K CA -0.080 56.187 56.287 -0.033 0.000 1.054 135 K CB 0.233 32.715 32.500 -0.031 0.000 0.824 135 K HN 0.178 nan 8.250 nan 0.000 0.510 136 A N 1.580 124.375 122.820 -0.043 0.000 2.327 136 A HA 0.109 4.429 4.320 -0.000 0.000 0.283 136 A C -0.835 176.732 177.584 -0.029 0.000 1.127 136 A CA -0.497 51.516 52.037 -0.040 0.000 0.810 136 A CB 0.389 19.357 19.000 -0.054 0.000 1.066 136 A HN 0.183 nan 8.150 nan 0.000 0.492 137 D N 2.577 122.964 120.400 -0.022 0.000 2.338 137 D HA 0.336 4.976 4.640 -0.000 0.000 0.255 137 D C -1.670 174.621 176.300 -0.016 0.000 1.237 137 D CA -1.349 52.642 54.000 -0.015 0.000 0.883 137 D CB 0.981 41.775 40.800 -0.009 0.000 1.087 137 D HN 0.166 nan 8.370 nan 0.000 0.485 138 P HA -0.113 nan 4.420 nan 0.000 0.218 138 P C 0.915 178.209 177.300 -0.010 0.000 1.149 138 P CA 0.665 63.755 63.100 -0.017 0.000 0.817 138 P CB 0.242 31.933 31.700 -0.014 0.000 0.785 139 N N 0.074 118.771 118.700 -0.006 0.000 2.084 139 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 139 N C 1.483 176.993 175.510 0.000 0.000 1.030 139 N CA 1.338 54.387 53.050 -0.002 0.000 0.849 139 N CB -0.441 38.045 38.487 -0.001 0.000 1.012 139 N HN 0.252 nan 8.380 nan 0.000 0.423 140 K N 1.005 121.405 120.400 -0.000 0.000 2.097 140 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 140 K C 2.157 178.760 176.600 0.004 0.000 1.049 140 K CA 1.235 57.525 56.287 0.004 0.000 0.933 140 K CB -0.149 32.353 32.500 0.004 0.000 0.717 140 K HN 0.119 nan 8.250 nan 0.000 0.442 141 A N 1.819 124.636 122.820 -0.004 0.000 1.883 141 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 141 A C 2.460 180.044 177.584 -0.001 0.000 1.186 141 A CA 2.021 54.053 52.037 -0.009 0.000 0.624 141 A CB -0.918 18.066 19.000 -0.026 0.000 0.822 141 A HN 0.339 nan 8.150 nan 0.000 0.444 142 A N -0.271 122.549 122.820 -0.000 0.000 1.902 142 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 142 A C 2.084 179.676 177.584 0.013 0.000 1.181 142 A CA 1.944 53.986 52.037 0.007 0.000 0.623 142 A CB -0.478 18.526 19.000 0.006 0.000 0.818 142 A HN 0.578 nan 8.150 nan 0.000 0.443 143 K N -0.781 119.625 120.400 0.011 0.000 1.977 143 K HA -0.171 4.149 4.320 -0.000 0.000 0.218 143 K C 1.936 178.548 176.600 0.019 0.000 1.051 143 K CA 1.614 57.909 56.287 0.014 0.000 0.953 143 K CB -0.620 31.887 32.500 0.012 0.000 0.727 143 K HN 0.355 nan 8.250 nan 0.000 0.445 144 L N 1.143 122.380 121.223 0.024 0.000 2.089 144 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 144 L C 2.258 179.152 176.870 0.039 0.000 1.079 144 L CA 1.957 56.818 54.840 0.036 0.000 0.758 144 L CB -0.503 41.584 42.059 0.047 0.000 0.891 144 L HN 0.281 nan 8.230 nan 0.000 0.433 145 A N -0.454 122.387 122.820 0.034 0.000 1.865 145 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 145 A C 2.417 180.025 177.584 0.041 0.000 1.191 145 A CA 1.976 54.041 52.037 0.046 0.000 0.623 145 A CB -1.272 17.753 19.000 0.043 0.000 0.826 145 A HN 0.584 nan 8.150 nan 0.000 0.444 146 A N -0.144 122.694 122.820 0.029 0.000 2.121 146 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 146 A C 2.201 179.792 177.584 0.013 0.000 1.154 146 A CA 1.935 53.984 52.037 0.020 0.000 0.679 146 A CB -0.631 18.378 19.000 0.015 0.000 0.795 146 A HN 1.020 nan 8.150 nan 0.000 0.458 147 S N -0.859 114.850 115.700 0.015 0.000 2.540 147 S HA 0.236 4.706 4.470 -0.000 0.000 0.218 147 S C 1.100 175.703 174.600 0.004 0.000 0.977 147 S CA 0.393 58.597 58.200 0.007 0.000 0.918 147 S CB -0.440 62.766 63.200 0.010 0.000 0.806 147 S HN 0.916 nan 8.310 nan 0.000 0.496 148 I N -2.913 117.664 120.570 0.012 0.000 4.442 148 I HA 0.765 4.935 4.170 -0.000 0.000 0.331 148 I C -0.010 176.106 176.117 -0.001 0.000 1.364 148 I CA -0.707 60.597 61.300 0.007 0.000 1.207 148 I CB 0.824 38.841 38.000 0.028 0.000 1.298 148 I HN 0.242 nan 8.210 nan 0.000 0.463 149 A N 1.113 123.934 122.820 0.002 0.000 2.604 149 A HA 0.800 5.120 4.320 -0.000 0.000 0.295 149 A C -2.929 174.647 177.584 -0.012 0.000 1.067 149 A CA -1.180 50.851 52.037 -0.010 0.000 0.683 149 A CB 0.387 19.395 19.000 0.014 0.000 1.281 149 A HN -0.006 nan 8.150 nan 0.000 0.407 150 P HA 0.287 nan 4.420 nan 0.000 0.266 150 P C 0.150 177.447 177.300 -0.006 0.000 1.186 150 P CA 0.528 63.614 63.100 -0.022 0.000 0.767 150 P CB 0.402 32.082 31.700 -0.034 0.000 0.820 151 A N 3.906 126.725 122.820 -0.002 0.000 2.511 151 A HA 0.378 4.698 4.320 -0.000 0.000 0.242 151 A C 0.582 178.173 177.584 0.011 0.000 1.069 151 A CA 0.206 52.248 52.037 0.008 0.000 0.763 151 A CB -0.216 18.787 19.000 0.005 0.000 1.001 151 A HN 0.691 nan 8.150 nan 0.000 0.498 152 R N 2.125 122.639 120.500 0.024 0.000 2.629 152 R HA 0.451 4.791 4.340 -0.000 0.000 0.266 152 R C -2.871 173.451 176.300 0.038 0.000 1.051 152 R CA -1.444 54.674 56.100 0.030 0.000 0.895 152 R CB 0.976 31.298 30.300 0.036 0.000 1.246 152 R HN 0.364 nan 8.270 nan 0.000 0.459 153 P HA -0.082 nan 4.420 nan 0.000 0.220 153 P C 1.192 178.515 177.300 0.038 0.000 1.148 153 P CA 1.577 64.694 63.100 0.028 0.000 0.803 153 P CB -0.015 31.697 31.700 0.020 0.000 0.782 154 G N -0.068 108.766 108.800 0.057 0.000 2.559 154 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 154 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 154 G C 1.255 176.213 174.900 0.097 0.000 1.126 154 G CA 0.244 45.391 45.100 0.079 0.000 0.778 154 G HN 0.243 nan 8.290 nan 0.000 0.543 155 N N 0.041 118.795 118.700 0.089 0.000 2.205 155 N HA 0.089 4.829 4.740 -0.000 0.000 0.201 155 N C 0.998 176.531 175.510 0.039 0.000 1.128 155 N CA 0.075 53.173 53.050 0.079 0.000 0.867 155 N CB 0.692 39.241 38.487 0.104 0.000 0.996 155 N HN 0.302 nan 8.380 nan 0.000 0.503 156 S N -0.353 115.366 115.700 0.031 0.000 2.584 156 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 156 S C 1.600 176.206 174.600 0.010 0.000 1.346 156 S CA -0.104 58.107 58.200 0.018 0.000 1.018 156 S CB 1.543 64.752 63.200 0.016 0.000 0.899 156 S HN 0.195 nan 8.310 nan 0.000 0.542 157 A N 2.607 125.431 122.820 0.006 0.000 1.940 157 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 157 A C 2.180 179.764 177.584 0.000 0.000 1.176 157 A CA 1.997 54.035 52.037 0.001 0.000 0.631 157 A CB -0.950 18.051 19.000 0.001 0.000 0.814 157 A HN 1.001 nan 8.150 nan 0.000 0.446 158 K N -0.359 120.043 120.400 0.003 0.000 2.026 158 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 158 K C 2.143 178.745 176.600 0.003 0.000 1.048 158 K CA 1.295 57.584 56.287 0.003 0.000 0.929 158 K CB -0.369 32.134 32.500 0.004 0.000 0.713 158 K HN 0.339 nan 8.250 nan 0.000 0.439 159 A N 1.215 124.038 122.820 0.006 0.000 1.877 159 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 159 A C 2.130 179.714 177.584 0.000 0.000 1.186 159 A CA 1.414 53.455 52.037 0.006 0.000 0.620 159 A CB -0.702 18.308 19.000 0.017 0.000 0.822 159 A HN 0.340 nan 8.150 nan 0.000 0.443 160 L N -0.837 120.384 121.223 -0.004 0.000 2.141 160 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 160 L C 2.626 179.485 176.870 -0.018 0.000 1.094 160 L CA 1.603 56.432 54.840 -0.018 0.000 0.763 160 L CB -0.339 41.705 42.059 -0.025 0.000 0.908 160 L HN 0.435 nan 8.230 nan 0.000 0.437 161 K N 0.307 120.701 120.400 -0.011 0.000 2.116 161 K HA -0.098 4.221 4.320 -0.000 0.000 0.203 161 K C 2.155 178.753 176.600 -0.004 0.000 1.052 161 K CA 1.007 57.289 56.287 -0.008 0.000 0.952 161 K CB 0.056 32.553 32.500 -0.004 0.000 0.729 161 K HN 0.244 nan 8.250 nan 0.000 0.446 162 A N 0.799 123.618 122.820 -0.001 0.000 1.902 162 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 162 A C 2.205 179.790 177.584 0.002 0.000 1.181 162 A CA 1.433 53.471 52.037 0.003 0.000 0.623 162 A CB -0.606 18.396 19.000 0.004 0.000 0.818 162 A HN 0.145 nan 8.150 nan 0.000 0.443 163 V N -0.168 119.743 119.914 -0.005 0.000 2.295 163 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 163 V C 2.724 178.808 176.094 -0.016 0.000 1.049 163 V CA 2.369 64.663 62.300 -0.010 0.000 1.024 163 V CB -0.739 31.072 31.823 -0.020 0.000 0.648 163 V HN 0.733 nan 8.190 nan 0.000 0.447 164 Q N -0.517 119.270 119.800 -0.021 0.000 2.050 164 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 164 Q C 2.082 178.080 176.000 -0.005 0.000 0.980 164 Q CA 1.999 57.787 55.803 -0.025 0.000 0.840 164 Q CB -0.144 28.577 28.738 -0.027 0.000 0.898 164 Q HN 0.655 nan 8.270 nan 0.000 0.424 165 D N 0.327 120.730 120.400 0.005 0.000 2.104 165 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 165 D C 1.724 178.045 176.300 0.036 0.000 0.994 165 D CA 1.228 55.239 54.000 0.018 0.000 0.830 165 D CB -0.123 40.687 40.800 0.017 0.000 0.959 165 D HN 0.212 nan 8.370 nan 0.000 0.452 166 K N 0.161 120.582 120.400 0.036 0.000 2.097 166 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 166 K C 2.224 178.878 176.600 0.089 0.000 1.049 166 K CA 0.489 56.812 56.287 0.060 0.000 0.933 166 K CB -0.156 32.372 32.500 0.046 0.000 0.717 166 K HN -0.032 nan 8.250 nan 0.000 0.442 167 L N 1.448 122.700 121.223 0.047 0.000 2.093 167 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 167 L C 2.217 179.155 176.870 0.112 0.000 1.085 167 L CA 1.673 56.543 54.840 0.050 0.000 0.755 167 L CB -0.269 41.764 42.059 -0.042 0.000 0.904 167 L HN 0.063 nan 8.230 nan 0.000 0.435 168 K N -0.877 119.564 120.400 0.069 0.000 2.026 168 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 168 K C 2.048 178.700 176.600 0.087 0.000 1.048 168 K CA 1.272 57.597 56.287 0.063 0.000 0.929 168 K CB -0.229 32.291 32.500 0.032 0.000 0.713 168 K HN 0.396 nan 8.250 nan 0.000 0.439 169 A N 0.597 123.474 122.820 0.096 0.000 1.908 169 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 169 A C 2.030 179.687 177.584 0.122 0.000 1.181 169 A CA 1.525 53.617 52.037 0.091 0.000 0.627 169 A CB -0.851 18.202 19.000 0.088 0.000 0.818 169 A HN 0.529 nan 8.150 nan 0.000 0.445 170 F N 0.309 120.280 119.950 0.036 0.000 2.134 170 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 170 F C 2.223 178.057 175.800 0.057 0.000 1.097 170 F CA 1.927 59.960 58.000 0.056 0.000 1.264 170 F CB -0.196 38.855 39.000 0.086 0.000 1.001 170 F HN 0.026 nan 8.300 nan 0.000 0.479 171 V N 0.130 120.189 119.914 0.241 0.000 2.379 171 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 171 V C 2.092 178.193 176.094 0.012 0.000 1.044 171 V CA 2.139 64.519 62.300 0.134 0.000 1.036 171 V CB -0.487 31.426 31.823 0.151 0.000 0.664 171 V HN 0.302 nan 8.190 nan 0.000 0.453 172 E N 0.181 120.390 120.200 0.015 0.000 2.418 172 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 172 E C 2.223 178.800 176.600 -0.040 0.000 1.026 172 E CA 0.937 57.333 56.400 -0.007 0.000 0.862 172 E CB -0.059 29.645 29.700 0.007 0.000 0.799 172 E HN 0.762 nan 8.360 nan 0.000 0.518 173 S N -0.827 114.823 115.700 -0.083 0.000 2.399 173 S HA -0.101 4.368 4.470 -0.000 0.000 0.231 173 S C 1.867 176.396 174.600 -0.117 0.000 1.022 173 S CA 0.990 59.119 58.200 -0.118 0.000 0.983 173 S CB -0.202 62.870 63.200 -0.213 0.000 0.803 173 S HN 0.390 nan 8.310 nan 0.000 0.480 174 G N 0.284 109.010 108.800 -0.123 0.000 2.195 174 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 174 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 174 G C -0.051 174.777 174.900 -0.119 0.000 0.984 174 G CA 0.181 45.226 45.100 -0.091 0.000 0.633 174 G HN 0.623 nan 8.290 nan 0.000 0.525 175 Q N 0.357 120.028 119.800 -0.215 0.000 2.509 175 Q HA 0.564 4.904 4.340 -0.000 0.000 0.236 175 Q C 1.333 177.120 176.000 -0.354 0.000 1.073 175 Q CA -0.554 55.109 55.803 -0.232 0.000 0.867 175 Q CB 0.775 29.376 28.738 -0.228 0.000 1.181 175 Q HN 0.421 nan 8.270 nan 0.000 0.526 176 L N 0.967 122.121 121.223 -0.115 0.000 2.552 176 L HA 0.013 4.353 4.340 -0.000 0.000 0.227 176 L C 1.373 178.421 176.870 0.297 0.000 1.146 176 L CA 0.544 55.454 54.840 0.117 0.000 0.858 176 L CB -0.813 41.370 42.059 0.207 0.000 0.969 176 L HN 0.920 nan 8.230 nan 0.000 0.451 177 G N 2.649 111.519 108.800 0.116 0.000 2.690 177 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.334 177 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.334 177 G C 0.915 175.822 174.900 0.010 0.000 1.250 177 G CA 0.848 46.016 45.100 0.114 0.000 0.994 177 G HN 0.491 nan 8.290 nan 0.000 0.549 178 I N -1.954 118.529 120.570 -0.146 0.000 2.916 178 I HA 0.233 4.403 4.170 -0.000 0.000 0.267 178 I C 2.040 177.934 176.117 -0.372 0.000 1.263 178 I CA 1.636 62.741 61.300 -0.326 0.000 1.471 178 I CB -0.344 37.385 38.000 -0.451 0.000 1.089 178 I HN 0.174 nan 8.210 nan 0.000 0.468 179 F N 1.306 121.314 119.950 0.097 0.000 2.727 179 F HA 0.228 4.755 4.527 -0.000 0.000 0.302 179 F C 1.155 176.934 175.800 -0.035 0.000 1.097 179 F CA -0.494 57.528 58.000 0.037 0.000 1.330 179 F CB -0.946 38.134 39.000 0.134 0.000 1.084 179 F HN -0.154 nan 8.300 nan 0.000 0.578 180 T N 2.896 117.513 114.554 0.105 0.000 2.822 180 T HA -0.093 4.257 4.350 -0.000 0.000 0.288 180 T C 0.699 175.389 174.700 -0.016 0.000 0.991 180 T CA 0.446 62.568 62.100 0.037 0.000 1.176 180 T CB -0.170 68.709 68.868 0.018 0.000 0.951 180 T HN 0.318 nan 8.240 nan 0.000 0.526 181 N N -0.621 118.063 118.700 -0.027 0.000 2.800 181 N HA -0.172 4.567 4.740 -0.000 0.000 0.250 181 N C 0.268 175.724 175.510 -0.091 0.000 1.078 181 N CA 0.900 53.931 53.050 -0.031 0.000 0.804 181 N CB -1.571 36.918 38.487 0.004 0.000 1.135 181 N HN 0.970 nan 8.380 nan 0.000 0.565 182 A N 0.163 122.839 122.820 -0.240 0.000 2.567 182 A HA 0.076 4.396 4.320 -0.000 0.000 0.240 182 A C 1.172 178.513 177.584 -0.404 0.000 1.053 182 A CA 0.186 51.900 52.037 -0.538 0.000 0.755 182 A CB -0.011 18.271 19.000 -1.196 0.000 0.978 182 A HN 0.241 nan 8.150 nan 0.000 0.507 183 Y N 2.393 122.495 120.300 -0.331 0.000 2.365 183 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 183 Y C 1.717 177.541 175.900 -0.128 0.000 1.162 183 Y CA 1.917 59.942 58.100 -0.125 0.000 1.260 183 Y CB -1.073 37.387 38.460 0.001 0.000 0.976 183 Y HN 0.865 nan 8.280 nan 0.000 0.548 184 F N -1.848 118.051 119.950 -0.086 0.000 2.789 184 F HA 0.238 4.765 4.527 -0.000 0.000 0.300 184 F C 0.459 176.167 175.800 -0.154 0.000 1.132 184 F CA -0.840 56.931 58.000 -0.382 0.000 1.404 184 F CB -1.120 37.289 39.000 -0.983 0.000 1.114 184 F HN -0.265 nan 8.300 nan 0.000 0.584 185 L N 1.983 123.119 121.223 -0.145 0.000 2.455 185 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 185 L C 1.480 178.368 176.870 0.030 0.000 1.174 185 L CA 0.639 55.466 54.840 -0.022 0.000 0.869 185 L CB 0.301 42.307 42.059 -0.087 0.000 1.130 185 L HN 0.610 nan 8.230 nan 0.000 0.474 186 G N 2.336 111.163 108.800 0.045 0.000 2.168 186 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.257 186 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.257 186 G C 0.604 175.538 174.900 0.056 0.000 0.997 186 G CA 0.363 45.488 45.100 0.041 0.000 0.708 186 G HN 1.457 nan 8.290 nan 0.000 0.520 187 G N -1.411 107.439 108.800 0.083 0.000 2.716 187 G HA2 0.326 4.285 3.960 -0.000 0.000 0.686 187 G HA3 0.326 4.285 3.960 -0.000 0.000 0.686 187 G C -0.746 174.263 174.900 0.182 0.000 1.337 187 G CA 0.433 45.603 45.100 0.116 0.000 0.829 187 G HN 2.023 nan 8.290 nan 0.000 0.599 188 H N 1.379 120.537 119.070 0.146 0.000 3.087 188 H HA 0.291 4.847 4.556 -0.000 0.000 0.348 188 H C 1.097 176.587 175.328 0.269 0.000 1.092 188 H CA -0.554 55.624 56.048 0.216 0.000 1.285 188 H CB 1.309 31.276 29.762 0.341 0.000 1.875 188 H HN 0.557 nan 8.280 nan 0.000 0.512 189 K N 2.369 122.899 120.400 0.217 0.000 2.280 189 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 189 K C 1.608 178.495 176.600 0.479 0.000 1.047 189 K CA 1.162 57.622 56.287 0.289 0.000 0.942 189 K CB 0.289 32.882 32.500 0.155 0.000 0.739 189 K HN 0.464 nan 8.250 nan 0.000 0.457 190 A N 0.356 123.553 122.820 0.629 0.000 2.206 190 A HA -0.040 4.279 4.320 -0.000 0.000 0.211 190 A C -0.018 177.562 177.584 -0.006 0.000 1.158 190 A CA 0.417 52.663 52.037 0.349 0.000 0.761 190 A CB -0.172 18.957 19.000 0.215 0.000 0.801 190 A HN 0.161 nan 8.150 nan 0.000 0.473 191 Y N -0.550 119.887 120.300 0.228 0.000 2.404 191 Y HA 0.355 4.905 4.550 -0.000 0.000 0.344 191 Y C 0.559 176.617 175.900 0.263 0.000 0.970 191 Y CA -0.347 57.850 58.100 0.162 0.000 1.180 191 Y CB 0.611 39.152 38.460 0.136 0.000 1.138 191 Y HN 0.284 nan 8.280 nan 0.000 0.510 192 Y N 1.105 121.491 120.300 0.144 0.000 2.509 192 Y HA 0.172 4.722 4.550 -0.000 0.000 0.270 192 Y C 0.759 176.556 175.900 -0.171 0.000 1.103 192 Y CA -0.681 57.352 58.100 -0.111 0.000 1.278 192 Y CB -0.329 37.868 38.460 -0.438 0.000 1.087 192 Y HN 0.343 nan 8.280 nan 0.000 0.542 193 L N 3.434 124.660 121.223 0.005 0.000 2.525 193 L HA 0.078 4.418 4.340 -0.000 0.000 0.278 193 L C -1.984 174.742 176.870 -0.240 0.000 1.218 193 L CA -1.678 52.993 54.840 -0.282 0.000 0.878 193 L CB -0.224 41.755 42.059 -0.132 0.000 1.127 193 L HN -0.109 nan 8.230 nan 0.000 0.492 194 P HA 0.054 nan 4.420 nan 0.000 0.267 194 P C -2.067 175.148 177.300 -0.143 0.000 1.200 194 P CA -1.148 61.838 63.100 -0.190 0.000 0.772 194 P CB 0.062 31.658 31.700 -0.174 0.000 0.855 195 P HA -0.216 nan 4.420 nan 0.000 0.216 195 P C 1.196 178.443 177.300 -0.088 0.000 1.150 195 P CA 1.560 64.607 63.100 -0.089 0.000 0.843 195 P CB 0.044 31.705 31.700 -0.064 0.000 0.787 196 E N -0.726 119.432 120.200 -0.070 0.000 2.070 196 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 196 E C 2.002 178.564 176.600 -0.063 0.000 1.004 196 E CA 1.085 57.453 56.400 -0.055 0.000 0.805 196 E CB -1.398 28.285 29.700 -0.027 0.000 0.744 196 E HN 0.053 nan 8.360 nan 0.000 0.451 197 V N 1.604 121.471 119.914 -0.079 0.000 2.515 197 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 197 V C 1.513 177.560 176.094 -0.078 0.000 1.058 197 V CA 1.732 63.992 62.300 -0.067 0.000 1.064 197 V CB -0.476 31.283 31.823 -0.108 0.000 0.675 197 V HN 0.221 nan 8.190 nan 0.000 0.461 198 D N 0.089 120.423 120.400 -0.110 0.000 2.117 198 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 198 D C 2.022 178.240 176.300 -0.136 0.000 0.987 198 D CA 1.203 55.123 54.000 -0.134 0.000 0.829 198 D CB -0.091 40.604 40.800 -0.175 0.000 0.961 198 D HN 0.355 nan 8.370 nan 0.000 0.460 199 L N 1.096 122.247 121.223 -0.121 0.000 2.027 199 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 199 L C 2.240 179.030 176.870 -0.133 0.000 1.074 199 L CA 1.231 56.001 54.840 -0.117 0.000 0.745 199 L CB -0.646 41.358 42.059 -0.092 0.000 0.898 199 L HN -0.039 nan 8.230 nan 0.000 0.433 200 I N -0.198 120.286 120.570 -0.144 0.000 2.118 200 I HA -0.379 3.791 4.170 -0.000 0.000 0.241 200 I C 2.615 178.524 176.117 -0.347 0.000 1.070 200 I CA 1.550 62.693 61.300 -0.262 0.000 1.327 200 I CB -0.780 37.117 38.000 -0.171 0.000 1.034 200 I HN 0.380 nan 8.210 nan 0.000 0.405 201 A N 0.247 123.003 122.820 -0.107 0.000 1.908 201 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 201 A C 2.384 180.046 177.584 0.130 0.000 1.181 201 A CA 2.577 54.663 52.037 0.082 0.000 0.627 201 A CB -1.174 17.880 19.000 0.091 0.000 0.818 201 A HN 0.441 nan 8.150 nan 0.000 0.445 202 T N 0.408 114.957 114.554 -0.009 0.000 2.708 202 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 202 T C 2.250 176.990 174.700 0.067 0.000 1.037 202 T CA 1.648 63.736 62.100 -0.020 0.000 1.146 202 T CB -0.572 68.202 68.868 -0.157 0.000 0.865 202 T HN 0.627 nan 8.240 nan 0.000 0.435 203 A N 1.424 124.235 122.820 -0.016 0.000 1.892 203 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 203 A C 1.959 179.634 177.584 0.152 0.000 1.188 203 A CA 2.026 54.073 52.037 0.016 0.000 0.631 203 A CB -1.085 17.873 19.000 -0.069 0.000 0.822 203 A HN 0.747 nan 8.150 nan 0.000 0.447 204 H N -3.716 115.425 119.070 0.119 0.000 2.423 204 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 204 H C 1.984 177.239 175.328 -0.121 0.000 1.075 204 H CA 1.240 57.330 56.048 0.069 0.000 1.342 204 H CB -0.131 29.714 29.762 0.138 0.000 1.395 204 H HN 0.692 nan 8.280 nan 0.000 0.530 205 Y N 1.628 121.959 120.300 0.051 0.000 2.165 205 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 205 Y C 2.003 177.969 175.900 0.110 0.000 1.155 205 Y CA 1.305 59.449 58.100 0.073 0.000 1.164 205 Y CB -0.379 38.199 38.460 0.196 0.000 0.978 205 Y HN 0.056 nan 8.280 nan 0.000 0.513 206 L N -0.190 121.232 121.223 0.333 0.000 2.109 206 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 206 L C 2.403 179.309 176.870 0.059 0.000 1.086 206 L CA 1.469 56.437 54.840 0.214 0.000 0.760 206 L CB -0.525 41.634 42.059 0.167 0.000 0.910 206 L HN 0.193 nan 8.230 nan 0.000 0.437 207 E N 0.311 120.506 120.200 -0.009 0.000 2.051 207 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 207 E C 2.347 178.752 176.600 -0.326 0.000 0.991 207 E CA 1.173 57.471 56.400 -0.171 0.000 0.799 207 E CB -0.221 29.460 29.700 -0.032 0.000 0.748 207 E HN 0.487 nan 8.360 nan 0.000 0.449 208 A N 1.386 124.027 122.820 -0.300 0.000 1.958 208 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 208 A C 2.197 179.750 177.584 -0.053 0.000 1.178 208 A CA 1.289 53.136 52.037 -0.317 0.000 0.642 208 A CB -0.813 17.929 19.000 -0.430 0.000 0.816 208 A HN 0.180 nan 8.150 nan 0.000 0.453 209 L N -1.518 119.724 121.223 0.032 0.000 2.081 209 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 209 L C 2.610 179.454 176.870 -0.043 0.000 1.080 209 L CA 1.729 56.515 54.840 -0.090 0.000 0.754 209 L CB -0.708 41.282 42.059 -0.115 0.000 0.893 209 L HN 0.576 nan 8.230 nan 0.000 0.433 210 H N -1.841 117.125 119.070 -0.173 0.000 2.403 210 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 210 H C 2.179 177.395 175.328 -0.188 0.000 1.059 210 H CA 1.139 57.092 56.048 -0.158 0.000 1.363 210 H CB 0.220 29.893 29.762 -0.149 0.000 1.410 210 H HN 0.224 nan 8.280 nan 0.000 0.528 211 M N 1.787 121.276 119.600 -0.184 0.000 2.229 211 M HA -0.152 4.327 4.480 -0.000 0.000 0.264 211 M C 2.317 178.552 176.300 -0.109 0.000 1.063 211 M CA 1.417 56.554 55.300 -0.272 0.000 1.114 211 M CB -0.033 32.145 32.600 -0.705 0.000 1.387 211 M HN 0.241 nan 8.290 nan 0.000 0.420 212 Q N -1.360 118.403 119.800 -0.062 0.000 2.167 212 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 212 Q C 1.600 177.688 176.000 0.146 0.000 0.970 212 Q CA 2.000 57.827 55.803 0.041 0.000 0.855 212 Q CB -1.390 27.327 28.738 -0.035 0.000 0.911 212 Q HN 0.355 nan 8.270 nan 0.000 0.438 213 V N 1.158 121.095 119.914 0.038 0.000 2.282 213 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 213 V C 2.260 178.363 176.094 0.015 0.000 1.057 213 V CA 2.375 64.682 62.300 0.011 0.000 1.032 213 V CB -0.635 31.157 31.823 -0.051 0.000 0.645 213 V HN 0.390 nan 8.190 nan 0.000 0.447 214 K N 0.051 120.453 120.400 0.004 0.000 2.057 214 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 214 K C 2.319 178.931 176.600 0.021 0.000 1.049 214 K CA 1.447 57.733 56.287 -0.002 0.000 0.931 214 K CB -0.464 32.022 32.500 -0.024 0.000 0.714 214 K HN 0.474 nan 8.250 nan 0.000 0.440 215 A N 1.232 124.094 122.820 0.070 0.000 1.933 215 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 215 A C 2.296 179.936 177.584 0.092 0.000 1.175 215 A CA 1.867 53.971 52.037 0.111 0.000 0.628 215 A CB -0.623 18.500 19.000 0.205 0.000 0.814 215 A HN 0.349 nan 8.150 nan 0.000 0.444 216 A N -0.914 121.950 122.820 0.073 0.000 1.929 216 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 216 A C 2.420 179.980 177.584 -0.040 0.000 1.176 216 A CA 1.809 53.803 52.037 -0.071 0.000 0.628 216 A CB -0.782 18.134 19.000 -0.140 0.000 0.816 216 A HN 0.418 nan 8.150 nan 0.000 0.444 217 S N -0.126 115.565 115.700 -0.013 0.000 2.370 217 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 217 S C 2.321 176.930 174.600 0.014 0.000 1.033 217 S CA 1.264 59.459 58.200 -0.008 0.000 1.011 217 S CB -0.466 62.730 63.200 -0.007 0.000 0.852 217 S HN 0.792 nan 8.310 nan 0.000 0.457 218 A N 1.474 124.305 122.820 0.019 0.000 1.865 218 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 218 A C 2.148 179.839 177.584 0.178 0.000 1.191 218 A CA 1.953 54.026 52.037 0.058 0.000 0.623 218 A CB -0.734 18.205 19.000 -0.102 0.000 0.826 218 A HN 0.535 nan 8.150 nan 0.000 0.444 219 M N -0.462 119.185 119.600 0.078 0.000 2.108 219 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 219 M C 2.196 178.439 176.300 -0.094 0.000 1.066 219 M CA 1.766 57.072 55.300 0.010 0.000 1.107 219 M CB -0.230 32.344 32.600 -0.043 0.000 1.356 219 M HN 0.435 nan 8.290 nan 0.000 0.406 220 A N 0.217 122.997 122.820 -0.067 0.000 2.067 220 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 220 A C 1.884 179.410 177.584 -0.098 0.000 1.158 220 A CA 1.155 53.140 52.037 -0.087 0.000 0.661 220 A CB -0.939 18.030 19.000 -0.052 0.000 0.801 220 A HN 0.619 nan 8.150 nan 0.000 0.452 221 I N -0.542 119.993 120.570 -0.058 0.000 2.163 221 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 221 I C 2.201 178.199 176.117 -0.199 0.000 1.085 221 I CA 1.353 62.610 61.300 -0.072 0.000 1.347 221 I CB -0.201 37.814 38.000 0.024 0.000 1.044 221 I HN 0.298 nan 8.210 nan 0.000 0.408 222 L N -0.528 120.493 121.223 -0.336 0.000 2.354 222 L HA 0.110 4.450 4.340 -0.000 0.000 0.212 222 L C 2.272 178.672 176.870 -0.784 0.000 1.091 222 L CA 0.849 55.367 54.840 -0.537 0.000 0.828 222 L CB -0.543 41.113 42.059 -0.672 0.000 0.973 222 L HN 0.258 nan 8.230 nan 0.000 0.461 223 G N -1.472 106.928 108.800 -0.666 0.000 3.088 223 G HA2 0.317 4.277 3.960 -0.000 0.000 0.217 223 G HA3 0.317 4.277 3.960 -0.000 0.000 0.217 223 G C 1.296 176.101 174.900 -0.157 0.000 1.159 223 G CA 0.585 45.272 45.100 -0.690 0.000 0.760 223 G HN 0.435 nan 8.290 nan 0.000 0.550 224 G N 0.264 108.991 108.800 -0.123 0.000 2.363 224 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.238 224 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.238 224 G C 0.330 175.228 174.900 -0.004 0.000 1.062 224 G CA 1.055 46.146 45.100 -0.014 0.000 0.629 224 G HN 1.433 nan 8.290 nan 0.000 0.514 225 K N -1.149 119.247 120.400 -0.006 0.000 2.818 225 K HA 0.509 4.829 4.320 -0.000 0.000 0.287 225 K C -2.005 174.592 176.600 -0.004 0.000 1.061 225 K CA -0.659 55.626 56.287 -0.003 0.000 0.858 225 K CB 0.735 33.247 32.500 0.019 0.000 1.456 225 K HN 0.491 nan 8.250 nan 0.000 0.364 226 N N 1.672 120.354 118.700 -0.031 0.000 2.369 226 N HA 0.446 5.186 4.740 -0.000 0.000 0.287 226 N C -2.810 172.650 175.510 -0.083 0.000 1.067 226 N CA -0.958 52.057 53.050 -0.058 0.000 0.888 226 N CB 1.964 40.387 38.487 -0.107 0.000 1.616 226 N HN 0.614 nan 8.380 nan 0.000 0.482 227 P HA 0.358 nan 4.420 nan 0.000 0.273 227 P C -1.103 176.172 177.300 -0.042 0.000 1.250 227 P CA 0.369 63.381 63.100 -0.147 0.000 0.793 227 P CB 0.194 31.706 31.700 -0.315 0.000 1.011 228 H N -1.995 117.121 119.070 0.076 0.000 3.074 228 H HA -0.101 4.455 4.556 -0.000 0.000 0.321 228 H C 0.118 175.522 175.328 0.126 0.000 0.981 228 H CA 0.316 56.429 56.048 0.108 0.000 1.019 228 H CB -2.290 27.519 29.762 0.078 0.000 1.593 228 H HN 0.581 nan 8.280 nan 0.000 0.355 229 T N -0.785 113.959 114.554 0.317 0.000 2.855 229 T HA 0.304 4.653 4.350 -0.000 0.000 0.314 229 T C 0.710 175.598 174.700 0.313 0.000 1.077 229 T CA -0.385 61.897 62.100 0.303 0.000 1.095 229 T CB 1.919 71.034 68.868 0.411 0.000 0.987 229 T HN 0.594 nan 8.240 nan 0.000 0.546 230 Q N 1.206 121.196 119.800 0.317 0.000 3.662 230 Q HA 0.403 4.743 4.340 -0.000 0.000 0.237 230 Q C -0.875 175.302 176.000 0.294 0.000 0.895 230 Q CA -0.561 55.394 55.803 0.253 0.000 0.767 230 Q CB 0.180 29.010 28.738 0.152 0.000 1.469 230 Q HN 0.851 nan 8.270 nan 0.000 0.424 231 F N -1.970 118.020 119.950 0.067 0.000 2.975 231 F HA 0.351 4.878 4.527 -0.000 0.000 0.366 231 F C -0.006 175.804 175.800 0.017 0.000 1.071 231 F CA -0.215 57.797 58.000 0.020 0.000 1.102 231 F CB 0.187 39.171 39.000 -0.027 0.000 1.176 231 F HN 0.007 nan 8.300 nan 0.000 0.545 232 T N 1.632 115.817 114.554 -0.614 0.000 2.875 232 T HA 0.739 5.089 4.350 -0.000 0.000 0.284 232 T C -0.310 174.251 174.700 -0.231 0.000 0.995 232 T CA -0.092 61.674 62.100 -0.556 0.000 1.060 232 T CB 1.950 70.460 68.868 -0.598 0.000 0.967 232 T HN 0.693 nan 8.240 nan 0.000 0.476 233 V N -0.443 119.363 119.914 -0.179 0.000 3.130 233 V HA 0.748 4.868 4.120 -0.000 0.000 0.310 233 V C -0.116 175.884 176.094 -0.156 0.000 1.158 233 V CA -1.417 60.831 62.300 -0.087 0.000 1.029 233 V CB 1.429 33.264 31.823 0.020 0.000 1.057 233 V HN 0.817 nan 8.190 nan 0.000 0.436 234 V N 2.305 122.100 119.914 -0.200 0.000 2.673 234 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 234 V C 1.740 177.600 176.094 -0.391 0.000 1.046 234 V CA 1.646 63.652 62.300 -0.489 0.000 1.126 234 V CB -0.088 31.080 31.823 -1.092 0.000 0.934 234 V HN 2.046 nan 8.190 nan 0.000 0.487 235 G N 2.605 111.189 108.800 -0.359 0.000 2.199 235 G HA2 0.093 4.053 3.960 -0.000 0.000 0.254 235 G HA3 0.093 4.053 3.960 -0.000 0.000 0.254 235 G C 0.711 175.574 174.900 -0.063 0.000 0.982 235 G CA 0.169 45.187 45.100 -0.138 0.000 0.632 235 G HN 2.018 nan 8.290 nan 0.000 0.529 236 G N -1.978 106.760 108.800 -0.103 0.000 2.451 236 G HA2 0.416 4.376 3.960 -0.000 0.000 0.083 236 G HA3 0.416 4.376 3.960 -0.000 0.000 0.083 236 G C -0.488 174.338 174.900 -0.125 0.000 1.107 236 G CA 0.509 45.554 45.100 -0.092 0.000 1.117 236 G HN 1.339 nan 8.290 nan 0.000 0.454 237 C N -0.112 119.121 119.300 -0.112 0.000 2.971 237 C HA 0.772 5.232 4.460 -0.000 0.000 0.310 237 C C 1.657 176.560 174.990 -0.146 0.000 1.285 237 C CA 0.344 59.292 59.018 -0.117 0.000 1.593 237 C CB 1.521 29.257 27.740 -0.006 0.000 2.076 237 C HN 1.238 nan 8.230 nan 0.000 0.472 238 S N -0.176 115.473 115.700 -0.084 0.000 2.511 238 S HA 0.024 4.493 4.470 -0.000 0.000 0.214 238 S C 0.349 174.862 174.600 -0.144 0.000 0.997 238 S CA 0.380 58.526 58.200 -0.090 0.000 0.908 238 S CB -0.364 62.858 63.200 0.038 0.000 0.803 238 S HN 0.719 nan 8.310 nan 0.000 0.504 239 N N 1.335 119.974 118.700 -0.101 0.000 3.124 239 N HA 0.241 4.981 4.740 -0.000 0.000 0.284 239 N C -0.195 175.254 175.510 -0.101 0.000 1.209 239 N CA -0.495 52.529 53.050 -0.043 0.000 1.149 239 N CB -0.588 37.905 38.487 0.011 0.000 1.434 239 N HN 0.340 nan 8.380 nan 0.000 0.529 240 Y N 0.371 120.691 120.300 0.034 0.000 2.333 240 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 240 Y C 2.298 178.199 175.900 0.002 0.000 1.144 240 Y CA 1.053 59.164 58.100 0.019 0.000 1.228 240 Y CB 0.035 38.508 38.460 0.021 0.000 0.985 240 Y HN 0.487 nan 8.280 nan 0.000 0.542 241 Q N -0.375 119.506 119.800 0.135 0.000 2.124 241 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 241 Q C 2.463 178.469 176.000 0.010 0.000 0.977 241 Q CA 1.201 57.042 55.803 0.063 0.000 0.850 241 Q CB -0.497 28.267 28.738 0.043 0.000 0.901 241 Q HN 0.618 nan 8.270 nan 0.000 0.429 242 G N 0.290 109.072 108.800 -0.030 0.000 2.498 242 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 242 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 242 G C 1.142 175.989 174.900 -0.089 0.000 1.119 242 G CA 0.329 45.368 45.100 -0.102 0.000 0.766 242 G HN 0.257 nan 8.290 nan 0.000 0.552 243 L N 1.223 122.430 121.223 -0.027 0.000 2.607 243 L HA 0.176 4.516 4.340 -0.000 0.000 0.228 243 L C 1.307 178.184 176.870 0.012 0.000 1.123 243 L CA 0.045 54.882 54.840 -0.006 0.000 0.890 243 L CB -0.131 41.948 42.059 0.034 0.000 1.103 243 L HN 0.175 nan 8.230 nan 0.000 0.468 244 T N -4.266 110.295 114.554 0.012 0.000 2.902 244 T HA 0.165 4.514 4.350 -0.000 0.000 0.280 244 T C 0.938 175.645 174.700 0.012 0.000 0.992 244 T CA -0.722 61.389 62.100 0.019 0.000 1.015 244 T CB 2.295 71.178 68.868 0.025 0.000 1.044 244 T HN -0.031 nan 8.240 nan 0.000 0.520 245 K N 0.495 120.906 120.400 0.017 0.000 2.009 245 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 245 K C 1.505 178.118 176.600 0.022 0.000 1.049 245 K CA 2.104 58.402 56.287 0.020 0.000 0.929 245 K CB -0.375 32.136 32.500 0.019 0.000 0.714 245 K HN 0.663 nan 8.250 nan 0.000 0.440 246 D N -0.173 120.238 120.400 0.019 0.000 2.078 246 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 246 D C -0.933 175.382 176.300 0.025 0.000 0.990 246 D CA 1.371 55.383 54.000 0.020 0.000 0.827 246 D CB -1.089 39.720 40.800 0.016 0.000 0.975 246 D HN 0.231 nan 8.370 nan 0.000 0.451 247 P HA -0.104 nan 4.420 nan 0.000 0.216 247 P C 1.542 178.869 177.300 0.044 0.000 1.153 247 P CA 0.879 63.990 63.100 0.018 0.000 0.858 247 P CB 0.033 31.724 31.700 -0.014 0.000 0.789 248 L N -1.382 119.860 121.223 0.031 0.000 2.141 248 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 248 L C 2.435 179.379 176.870 0.123 0.000 1.094 248 L CA 1.236 56.118 54.840 0.070 0.000 0.763 248 L CB -0.934 41.142 42.059 0.029 0.000 0.908 248 L HN -0.054 nan 8.230 nan 0.000 0.437 249 A N -0.061 122.804 122.820 0.075 0.000 1.877 249 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 249 A C 2.139 179.762 177.584 0.066 0.000 1.186 249 A CA 2.110 54.184 52.037 0.061 0.000 0.620 249 A CB -0.804 18.219 19.000 0.037 0.000 0.822 249 A HN 0.514 nan 8.150 nan 0.000 0.443 250 N N -2.004 116.738 118.700 0.070 0.000 2.188 250 N HA -0.203 4.537 4.740 -0.000 0.000 0.184 250 N C 1.756 177.314 175.510 0.081 0.000 1.018 250 N CA 1.556 54.642 53.050 0.060 0.000 0.858 250 N CB -0.223 38.294 38.487 0.051 0.000 0.989 250 N HN 0.564 nan 8.380 nan 0.000 0.426 251 Y N 1.625 121.917 120.300 -0.014 0.000 2.128 251 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 251 Y C 2.288 178.186 175.900 -0.003 0.000 1.154 251 Y CA 1.292 59.383 58.100 -0.015 0.000 1.149 251 Y CB -0.625 37.821 38.460 -0.024 0.000 0.976 251 Y HN 0.068 nan 8.280 nan 0.000 0.505 252 L N 0.637 121.881 121.223 0.035 0.000 2.017 252 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 252 L C 2.447 179.274 176.870 -0.072 0.000 1.073 252 L CA 2.196 57.010 54.840 -0.042 0.000 0.745 252 L CB -1.526 40.558 42.059 0.041 0.000 0.894 252 L HN 0.266 nan 8.230 nan 0.000 0.432 253 A N -0.336 122.465 122.820 -0.032 0.000 1.865 253 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 253 A C 2.309 179.862 177.584 -0.052 0.000 1.191 253 A CA 2.222 54.240 52.037 -0.032 0.000 0.623 253 A CB -1.068 17.926 19.000 -0.011 0.000 0.826 253 A HN 0.508 nan 8.150 nan 0.000 0.444 254 L N -0.586 120.598 121.223 -0.066 0.000 2.042 254 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 254 L C 2.916 179.720 176.870 -0.109 0.000 1.076 254 L CA 1.589 56.383 54.840 -0.076 0.000 0.749 254 L CB -0.434 41.584 42.059 -0.067 0.000 0.893 254 L HN 0.351 nan 8.230 nan 0.000 0.432 255 S N -0.529 115.050 115.700 -0.201 0.000 2.368 255 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 255 S C 1.964 176.504 174.600 -0.101 0.000 1.030 255 S CA 1.328 59.408 58.200 -0.200 0.000 0.999 255 S CB -0.084 62.911 63.200 -0.341 0.000 0.844 255 S HN 0.312 nan 8.310 nan 0.000 0.459 256 K N 0.705 121.053 120.400 -0.086 0.000 2.148 256 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 256 K C 2.187 178.774 176.600 -0.022 0.000 1.050 256 K CA 1.095 57.351 56.287 -0.051 0.000 0.942 256 K CB -0.049 32.423 32.500 -0.047 0.000 0.724 256 K HN 0.341 nan 8.250 nan 0.000 0.446 257 E N 0.391 120.579 120.200 -0.020 0.000 2.051 257 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 257 E C 1.760 178.381 176.600 0.035 0.000 0.991 257 E CA 1.146 57.547 56.400 0.001 0.000 0.799 257 E CB 0.092 29.783 29.700 -0.015 0.000 0.748 257 E HN -0.015 nan 8.360 nan 0.000 0.449 258 V N -0.062 119.867 119.914 0.025 0.000 2.307 258 V HA -0.301 3.818 4.120 -0.000 0.000 0.245 258 V C 2.414 178.581 176.094 0.122 0.000 1.045 258 V CA 1.690 64.035 62.300 0.076 0.000 1.024 258 V CB -0.282 31.570 31.823 0.048 0.000 0.651 258 V HN 0.578 nan 8.190 nan 0.000 0.449 259 c N -0.626 118.007 118.600 0.056 0.000 2.422 259 c HA -0.178 4.392 4.570 -0.000 0.000 0.279 259 c C 2.780 176.889 174.090 0.031 0.000 1.305 259 c CA 1.376 57.727 56.329 0.036 0.000 1.757 259 c CB -0.998 41.502 42.510 -0.017 0.000 1.962 259 c HN 0.692 nan 8.230 nan 0.000 0.499 260 Q N -0.054 119.769 119.800 0.039 0.000 2.061 260 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 260 Q C 2.007 178.044 176.000 0.063 0.000 0.984 260 Q CA 1.939 57.762 55.803 0.034 0.000 0.846 260 Q CB -0.400 28.361 28.738 0.038 0.000 0.902 260 Q HN 0.641 nan 8.270 nan 0.000 0.421 261 F N -0.072 119.862 119.950 -0.027 0.000 2.171 261 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 261 F C 1.783 177.588 175.800 0.009 0.000 1.090 261 F CA 1.103 59.083 58.000 -0.032 0.000 1.293 261 F CB -0.153 38.827 39.000 -0.034 0.000 1.013 261 F HN -0.053 nan 8.300 nan 0.000 0.486 262 V N 0.768 120.726 119.914 0.073 0.000 2.343 262 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 262 V C 2.044 178.071 176.094 -0.112 0.000 1.051 262 V CA 2.177 64.499 62.300 0.038 0.000 1.036 262 V CB -0.744 31.155 31.823 0.128 0.000 0.654 262 V HN 0.381 nan 8.190 nan 0.000 0.451 263 N N -0.319 118.318 118.700 -0.106 0.000 2.409 263 N HA -0.071 4.668 4.740 -0.000 0.000 0.179 263 N C 1.733 177.153 175.510 -0.151 0.000 1.032 263 N CA 0.802 53.771 53.050 -0.135 0.000 0.898 263 N CB 0.067 38.491 38.487 -0.104 0.000 0.971 263 N HN 0.613 nan 8.380 nan 0.000 0.441 264 E N -0.614 119.480 120.200 -0.176 0.000 2.216 264 E HA 0.075 4.425 4.350 -0.000 0.000 0.192 264 E C 1.113 177.535 176.600 -0.296 0.000 0.973 264 E CA 0.457 56.745 56.400 -0.187 0.000 0.851 264 E CB 0.428 30.049 29.700 -0.132 0.000 0.804 264 E HN 0.297 nan 8.360 nan 0.000 0.477 265 C N -0.854 118.149 119.300 -0.494 0.000 2.605 265 C HA 0.095 4.554 4.460 -0.000 0.000 0.364 265 C C 2.190 177.026 174.990 -0.258 0.000 1.656 265 C CA -0.466 58.167 59.018 -0.643 0.000 2.400 265 C CB -0.897 25.996 27.740 -1.411 0.000 2.132 265 C HN 0.418 nan 8.230 nan 0.000 0.668 266 Y N 2.943 122.987 120.300 -0.426 0.000 2.070 266 Y HA -0.140 4.410 4.550 -0.000 0.000 0.280 266 Y C 2.230 177.865 175.900 -0.442 0.000 1.148 266 Y CA 1.569 59.463 58.100 -0.343 0.000 1.125 266 Y CB -0.890 37.429 38.460 -0.235 0.000 0.975 266 Y HN 0.167 nan 8.280 nan 0.000 0.492 267 I N 0.763 121.122 120.570 -0.352 0.000 2.142 267 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 267 I C -0.291 175.663 176.117 -0.271 0.000 1.078 267 I CA 1.516 62.560 61.300 -0.426 0.000 1.343 267 I CB -2.760 35.023 38.000 -0.362 0.000 1.046 267 I HN 0.153 nan 8.210 nan 0.000 0.405 268 P HA -0.143 nan 4.420 nan 0.000 0.216 268 P C 1.166 178.443 177.300 -0.038 0.000 1.153 268 P CA 1.547 64.593 63.100 -0.090 0.000 0.858 268 P CB -0.022 31.650 31.700 -0.046 0.000 0.789 269 D N -0.877 119.523 120.400 -0.000 0.000 2.097 269 D HA -0.138 4.501 4.640 -0.000 0.000 0.195 269 D C 1.906 178.202 176.300 -0.007 0.000 0.989 269 D CA 0.912 54.974 54.000 0.103 0.000 0.827 269 D CB -0.992 39.981 40.800 0.289 0.000 0.966 269 D HN 0.028 nan 8.370 nan 0.000 0.456 270 L N 0.935 121.990 121.223 -0.279 0.000 2.012 270 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 270 L C 2.178 178.928 176.870 -0.201 0.000 1.073 270 L CA 1.484 56.096 54.840 -0.380 0.000 0.748 270 L CB -0.700 40.987 42.059 -0.619 0.000 0.891 270 L HN 0.037 nan 8.230 nan 0.000 0.431 271 L N -0.920 120.196 121.223 -0.178 0.000 2.046 271 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 271 L C 2.644 179.486 176.870 -0.047 0.000 1.077 271 L CA 1.243 56.009 54.840 -0.124 0.000 0.747 271 L CB -1.049 40.933 42.059 -0.128 0.000 0.896 271 L HN 0.413 nan 8.230 nan 0.000 0.432 272 A N -0.173 122.658 122.820 0.019 0.000 1.855 272 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 272 A C 2.358 180.102 177.584 0.267 0.000 1.191 272 A CA 1.580 53.696 52.037 0.133 0.000 0.613 272 A CB -0.865 18.252 19.000 0.196 0.000 0.829 272 A HN 0.153 nan 8.150 nan 0.000 0.442 273 V N 0.026 120.060 119.914 0.200 0.000 2.252 273 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 273 V C 3.088 179.292 176.094 0.182 0.000 1.056 273 V CA 2.306 64.724 62.300 0.197 0.000 1.022 273 V CB -1.228 30.543 31.823 -0.087 0.000 0.641 273 V HN 0.641 nan 8.190 nan 0.000 0.445 274 A N 0.076 122.887 122.820 -0.015 0.000 1.940 274 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 274 A C 2.410 180.035 177.584 0.068 0.000 1.176 274 A CA 2.012 54.031 52.037 -0.030 0.000 0.631 274 A CB -1.248 17.691 19.000 -0.102 0.000 0.814 274 A HN 0.582 nan 8.150 nan 0.000 0.446 275 G N -1.348 107.462 108.800 0.018 0.000 2.440 275 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 275 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 275 G C 1.267 176.090 174.900 -0.128 0.000 1.154 275 G CA 1.156 46.191 45.100 -0.109 0.000 0.767 275 G HN 0.469 nan 8.290 nan 0.000 0.552 276 F N -1.210 118.806 119.950 0.108 0.000 2.615 276 F HA 0.272 4.799 4.527 -0.000 0.000 0.297 276 F C 0.950 176.791 175.800 0.068 0.000 1.124 276 F CA 0.172 58.208 58.000 0.061 0.000 1.451 276 F CB 0.178 39.196 39.000 0.030 0.000 1.103 276 F HN 0.077 nan 8.300 nan 0.000 0.569 277 Y N -0.357 120.170 120.300 0.378 0.000 2.774 277 Y HA 0.232 4.782 4.550 -0.000 0.000 0.305 277 Y C 1.372 177.496 175.900 0.374 0.000 1.067 277 Y CA -0.836 57.532 58.100 0.448 0.000 1.304 277 Y CB -0.447 38.168 38.460 0.259 0.000 1.209 277 Y HN -0.115 nan 8.280 nan 0.000 0.543 278 K N 0.565 121.168 120.400 0.338 0.000 2.160 278 K HA -0.223 4.096 4.320 -0.000 0.000 0.206 278 K C 1.643 178.394 176.600 0.250 0.000 1.047 278 K CA 1.872 58.292 56.287 0.220 0.000 0.930 278 K CB -0.052 32.513 32.500 0.110 0.000 0.720 278 K HN 0.538 nan 8.250 nan 0.000 0.450 279 D N -0.166 120.421 120.400 0.311 0.000 2.221 279 D HA -0.211 4.429 4.640 -0.000 0.000 0.204 279 D C 1.257 177.669 176.300 0.187 0.000 0.982 279 D CA 0.943 55.084 54.000 0.234 0.000 0.857 279 D CB -0.625 40.316 40.800 0.235 0.000 0.934 279 D HN 0.305 nan 8.370 nan 0.000 0.475 280 W N 1.632 123.100 121.300 0.279 0.000 2.721 280 W HA 0.273 4.933 4.660 0.001 0.000 0.245 280 W C 2.459 179.082 176.519 0.174 0.000 1.276 280 W CA 0.783 58.283 57.345 0.259 0.000 1.342 280 W CB -0.318 29.366 29.460 0.374 0.000 1.135 280 W HN 0.110 nan 8.180 nan 0.000 0.654 281 G N -0.171 108.788 108.800 0.265 0.000 2.625 281 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.214 281 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.214 281 G C 1.398 176.368 174.900 0.117 0.000 1.132 281 G CA 0.866 46.064 45.100 0.163 0.000 0.782 281 G HN 0.353 nan 8.290 nan 0.000 0.538 282 G N -0.252 108.591 108.800 0.072 0.000 3.839 282 G HA2 0.481 4.441 3.960 -0.000 0.000 0.286 282 G HA3 0.481 4.441 3.960 -0.000 0.000 0.286 282 G C -0.060 174.823 174.900 -0.028 0.000 1.005 282 G CA -0.376 44.741 45.100 0.028 0.000 0.824 282 G HN 0.299 nan 8.290 nan 0.000 0.489 283 I N -0.195 120.349 120.570 -0.043 0.000 2.545 283 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 283 I C 1.034 177.196 176.117 0.076 0.000 1.040 283 I CA -0.632 60.596 61.300 -0.119 0.000 1.068 283 I CB 2.187 39.844 38.000 -0.572 0.000 1.251 283 I HN 0.144 nan 8.210 nan 0.000 0.424 284 G N 3.716 112.574 108.800 0.097 0.000 2.160 284 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.244 284 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.244 284 G C 0.385 175.411 174.900 0.210 0.000 1.022 284 G CA -0.019 45.200 45.100 0.198 0.000 0.741 284 G HN 1.079 nan 8.290 nan 0.000 0.508 285 G N -0.448 108.457 108.800 0.174 0.000 2.467 285 G HA2 0.735 4.695 3.960 -0.000 0.000 0.257 285 G HA3 0.735 4.695 3.960 -0.000 0.000 0.257 285 G C 0.467 175.472 174.900 0.174 0.000 1.227 285 G CA 1.041 46.265 45.100 0.207 0.000 0.835 285 G HN 1.393 nan 8.290 nan 0.000 0.556 286 T N -2.085 112.585 114.554 0.192 0.000 2.676 286 T HA 0.672 5.022 4.350 -0.000 0.000 0.269 286 T C 0.799 175.482 174.700 -0.029 0.000 0.952 286 T CA 0.046 62.187 62.100 0.068 0.000 1.040 286 T CB 1.725 70.631 68.868 0.063 0.000 1.352 286 T HN 0.316 nan 8.240 nan 0.000 0.554 287 S N -0.078 115.501 115.700 -0.202 0.000 2.691 287 S HA 0.310 4.780 4.470 -0.000 0.000 0.258 287 S C -0.087 174.281 174.600 -0.388 0.000 1.078 287 S CA -0.438 57.623 58.200 -0.230 0.000 1.000 287 S CB 0.135 63.250 63.200 -0.142 0.000 0.942 287 S HN 0.743 nan 8.310 nan 0.000 0.521 288 N N 1.295 119.681 118.700 -0.523 0.000 2.372 288 N HA 0.533 5.273 4.740 -0.000 0.000 0.291 288 N C -1.615 173.507 175.510 -0.648 0.000 1.024 288 N CA -0.178 52.621 53.050 -0.419 0.000 0.873 288 N CB 1.099 39.480 38.487 -0.177 0.000 1.206 288 N HN 0.170 nan 8.380 nan 0.000 0.486 289 Y N 0.439 120.712 120.300 -0.044 0.000 2.462 289 Y HA 0.589 5.139 4.550 -0.000 0.000 0.346 289 Y C -0.398 175.388 175.900 -0.189 0.000 0.976 289 Y CA -1.128 56.932 58.100 -0.067 0.000 1.044 289 Y CB 2.012 40.484 38.460 0.020 0.000 1.230 289 Y HN 0.355 nan 8.280 nan 0.000 0.455 290 L N 2.533 123.671 121.223 -0.141 0.000 2.436 290 L HA 0.993 5.333 4.340 -0.000 0.000 0.268 290 L C -1.363 175.289 176.870 -0.364 0.000 0.974 290 L CA -0.573 54.041 54.840 -0.377 0.000 0.826 290 L CB 1.696 43.309 42.059 -0.743 0.000 1.291 290 L HN 0.703 nan 8.230 nan 0.000 0.406 291 A N 3.448 126.092 122.820 -0.292 0.000 2.475 291 A HA 0.706 5.026 4.320 -0.000 0.000 0.301 291 A C -0.660 176.855 177.584 -0.115 0.000 1.059 291 A CA -0.417 51.476 52.037 -0.241 0.000 0.710 291 A CB 0.841 19.794 19.000 -0.080 0.000 1.288 291 A HN 0.634 nan 8.150 nan 0.000 0.408 292 F N 1.402 121.343 119.950 -0.015 0.000 2.749 292 F HA 0.413 4.940 4.527 0.000 0.000 0.300 292 F C 1.622 177.474 175.800 0.087 0.000 1.103 292 F CA 0.137 58.161 58.000 0.040 0.000 1.342 292 F CB -0.467 38.560 39.000 0.045 0.000 1.098 292 F HN 1.133 nan 8.300 nan 0.000 0.586 293 G N 1.124 110.044 108.800 0.201 0.000 2.731 293 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.686 293 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.686 293 G C -0.853 174.094 174.900 0.078 0.000 1.395 293 G CA -0.552 44.607 45.100 0.099 0.000 0.870 293 G HN 0.262 nan 8.290 nan 0.000 0.591 294 E N -0.744 119.435 120.200 -0.036 0.000 2.446 294 E HA 0.752 5.102 4.350 -0.000 0.000 0.276 294 E C 0.060 176.416 176.600 -0.408 0.000 0.969 294 E CA -0.780 55.421 56.400 -0.330 0.000 0.800 294 E CB 0.547 29.860 29.700 -0.644 0.000 1.341 294 E HN 1.509 nan 8.360 nan 0.000 0.460 295 F N -0.787 119.006 119.950 -0.262 0.000 2.905 295 F HA -0.104 4.423 4.527 -0.000 0.000 0.311 295 F C 0.083 175.750 175.800 -0.223 0.000 1.005 295 F CA 0.584 58.359 58.000 -0.376 0.000 1.029 295 F CB -2.010 36.641 39.000 -0.582 0.000 1.151 295 F HN 0.424 nan 8.300 nan 0.000 0.805 296 A N 0.376 123.137 122.820 -0.099 0.000 2.340 296 A HA 0.625 4.945 4.320 -0.000 0.000 0.268 296 A C 1.343 178.911 177.584 -0.026 0.000 1.100 296 A CA 0.156 52.139 52.037 -0.091 0.000 0.803 296 A CB 0.502 19.410 19.000 -0.154 0.000 1.043 296 A HN 0.736 nan 8.150 nan 0.000 0.488 297 T N -1.742 112.811 114.554 -0.001 0.000 3.067 297 T HA 0.095 4.445 4.350 -0.000 0.000 0.257 297 T C 0.085 174.790 174.700 0.009 0.000 1.105 297 T CA 0.977 63.087 62.100 0.016 0.000 1.104 297 T CB -0.002 68.888 68.868 0.038 0.000 0.925 297 T HN 0.555 nan 8.240 nan 0.000 0.498 298 D N 0.911 121.312 120.400 0.002 0.000 2.421 298 D HA 0.246 4.885 4.640 -0.000 0.000 0.254 298 D C -1.030 175.280 176.300 0.017 0.000 1.238 298 D CA -0.407 53.597 54.000 0.007 0.000 0.919 298 D CB 1.159 41.964 40.800 0.008 0.000 1.152 298 D HN -0.056 nan 8.370 nan 0.000 0.552 299 D N 1.516 121.925 120.400 0.016 0.000 2.559 299 D HA -0.001 4.639 4.640 -0.000 0.000 0.234 299 D C 1.419 177.712 176.300 -0.012 0.000 1.226 299 D CA 0.141 54.155 54.000 0.024 0.000 0.830 299 D CB 0.604 41.412 40.800 0.015 0.000 1.028 299 D HN 0.363 nan 8.370 nan 0.000 0.492 300 S N -0.704 114.992 115.700 -0.007 0.000 2.522 300 S HA 0.008 4.478 4.470 -0.000 0.000 0.227 300 S C 0.902 175.488 174.600 -0.024 0.000 0.986 300 S CA -0.112 58.079 58.200 -0.016 0.000 0.929 300 S CB 0.040 63.237 63.200 -0.005 0.000 0.769 300 S HN 0.161 nan 8.310 nan 0.000 0.529 301 S N -0.934 114.754 115.700 -0.020 0.000 2.567 301 S HA 0.546 5.016 4.470 -0.000 0.000 0.270 301 S C -2.973 171.608 174.600 -0.032 0.000 1.152 301 S CA -1.148 57.033 58.200 -0.031 0.000 0.835 301 S CB 1.217 64.409 63.200 -0.013 0.000 1.115 301 S HN -0.067 nan 8.310 nan 0.000 0.459 302 P HA -0.071 nan 4.420 nan 0.000 0.215 302 P C 1.594 178.886 177.300 -0.014 0.000 1.157 302 P CA 1.679 64.723 63.100 -0.093 0.000 0.874 302 P CB -0.176 31.432 31.700 -0.154 0.000 0.790 303 E N -0.061 120.137 120.200 -0.004 0.000 2.065 303 E HA -0.235 4.114 4.350 -0.000 0.000 0.201 303 E C 2.045 178.661 176.600 0.027 0.000 1.016 303 E CA 1.398 57.810 56.400 0.019 0.000 0.818 303 E CB -1.093 28.619 29.700 0.021 0.000 0.749 303 E HN 0.342 nan 8.360 nan 0.000 0.453 304 K N -0.534 119.881 120.400 0.025 0.000 2.097 304 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 304 K C 2.176 178.793 176.600 0.028 0.000 1.049 304 K CA 1.782 58.082 56.287 0.023 0.000 0.933 304 K CB -0.645 31.866 32.500 0.018 0.000 0.717 304 K HN 0.514 nan 8.250 nan 0.000 0.442 305 H N 0.913 119.955 119.070 -0.047 0.000 2.321 305 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 305 H C 2.059 177.372 175.328 -0.024 0.000 1.087 305 H CA 1.694 57.709 56.048 -0.053 0.000 1.319 305 H CB -0.191 29.513 29.762 -0.096 0.000 1.379 305 H HN 0.008 nan 8.280 nan 0.000 0.501 306 L N -0.292 120.960 121.223 0.049 0.000 2.079 306 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 306 L C 2.665 179.524 176.870 -0.019 0.000 1.081 306 L CA 1.187 56.045 54.840 0.031 0.000 0.752 306 L CB -0.479 41.620 42.059 0.068 0.000 0.896 306 L HN 0.498 nan 8.230 nan 0.000 0.433 307 A N -1.097 121.714 122.820 -0.015 0.000 2.030 307 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 307 A C 2.068 179.641 177.584 -0.019 0.000 1.164 307 A CA 1.403 53.437 52.037 -0.005 0.000 0.697 307 A CB -0.322 18.684 19.000 0.010 0.000 0.827 307 A HN 0.459 nan 8.150 nan 0.000 0.457 308 T N -3.823 110.701 114.554 -0.051 0.000 3.040 308 T HA 0.255 4.605 4.350 -0.000 0.000 0.266 308 T C 0.422 175.089 174.700 -0.055 0.000 1.005 308 T CA 0.273 62.353 62.100 -0.033 0.000 0.906 308 T CB -0.204 68.654 68.868 -0.018 0.000 1.082 308 T HN 0.038 nan 8.240 nan 0.000 0.531 309 S N 2.481 118.099 115.700 -0.137 0.000 2.546 309 S HA 0.077 4.547 4.470 -0.000 0.000 0.290 309 S C 1.294 175.931 174.600 0.061 0.000 1.290 309 S CA -0.281 57.840 58.200 -0.131 0.000 1.069 309 S CB 0.846 63.905 63.200 -0.234 0.000 0.846 309 S HN 0.510 nan 8.310 nan 0.000 0.495 310 Q N 1.404 121.303 119.800 0.166 0.000 2.167 310 Q HA -0.012 4.328 4.340 -0.000 0.000 0.202 310 Q C -0.369 175.957 176.000 0.542 0.000 0.970 310 Q CA 0.872 56.862 55.803 0.313 0.000 0.855 310 Q CB 0.044 28.997 28.738 0.359 0.000 0.911 310 Q HN 0.580 nan 8.270 nan 0.000 0.438 311 F N 2.529 122.626 119.950 0.245 0.000 2.377 311 F HA 0.264 4.791 4.527 0.000 0.000 0.360 311 F C -1.903 173.913 175.800 0.027 0.000 1.147 311 F CA -3.757 54.351 58.000 0.180 0.000 1.170 311 F CB 0.201 39.392 39.000 0.318 0.000 1.339 311 F HN -0.043 nan 8.300 nan 0.000 0.552 312 P HA 0.080 nan 4.420 nan 0.000 0.272 312 P C -0.129 177.182 177.300 0.018 0.000 1.223 312 P CA -0.126 62.997 63.100 0.039 0.000 0.784 312 P CB 1.060 32.761 31.700 0.000 0.000 0.923 313 S N 0.460 116.173 115.700 0.022 0.000 2.632 313 S HA 0.791 5.261 4.470 -0.000 0.000 0.267 313 S C 0.436 175.046 174.600 0.017 0.000 1.276 313 S CA 0.121 58.346 58.200 0.041 0.000 0.998 313 S CB 0.625 63.880 63.200 0.092 0.000 0.953 313 S HN 0.909 nan 8.310 nan 0.000 0.547 314 G N -0.915 107.888 108.800 0.004 0.000 2.315 314 G HA2 0.445 4.405 3.960 -0.000 0.000 0.294 314 G HA3 0.445 4.405 3.960 -0.000 0.000 0.294 314 G C -1.972 172.893 174.900 -0.058 0.000 1.300 314 G CA -0.340 44.756 45.100 -0.006 0.000 0.843 314 G HN 1.270 nan 8.290 nan 0.000 0.527 315 V N 0.601 120.493 119.914 -0.038 0.000 2.525 315 V HA 0.583 4.703 4.120 -0.000 0.000 0.299 315 V C -0.307 175.793 176.094 0.010 0.000 1.034 315 V CA -0.464 61.791 62.300 -0.075 0.000 0.863 315 V CB 1.432 33.200 31.823 -0.092 0.000 0.999 315 V HN 0.666 nan 8.190 nan 0.000 0.423 316 I N 3.446 124.044 120.570 0.047 0.000 2.404 316 I HA 0.580 4.750 4.170 -0.000 0.000 0.293 316 I C 0.054 176.214 176.117 0.072 0.000 0.992 316 I CA -0.062 61.294 61.300 0.093 0.000 1.149 316 I CB 2.268 40.368 38.000 0.166 0.000 1.315 316 I HN 0.542 nan 8.210 nan 0.000 0.446 317 T N 3.511 118.093 114.554 0.047 0.000 2.841 317 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 317 T C 0.483 175.179 174.700 -0.008 0.000 1.000 317 T CA -0.186 61.924 62.100 0.017 0.000 0.977 317 T CB 1.672 70.565 68.868 0.042 0.000 0.979 317 T HN 0.993 nan 8.240 nan 0.000 0.446 318 G N 2.896 111.671 108.800 -0.042 0.000 2.356 318 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.296 318 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.296 318 G C 0.517 175.362 174.900 -0.090 0.000 1.022 318 G CA 0.680 45.741 45.100 -0.064 0.000 0.961 318 G HN 0.928 nan 8.290 nan 0.000 0.510 319 R N -1.671 118.766 120.500 -0.105 0.000 3.863 319 R HA -0.211 4.129 4.340 -0.000 0.000 0.313 319 R C 0.309 176.547 176.300 -0.105 0.000 1.202 319 R CA 1.209 57.197 56.100 -0.186 0.000 0.852 319 R CB -1.261 28.756 30.300 -0.473 0.000 1.292 319 R HN 0.491 nan 8.270 nan 0.000 0.519 320 D N 1.057 121.433 120.400 -0.039 0.000 2.470 320 D HA 0.078 4.718 4.640 -0.000 0.000 0.226 320 D C 1.184 177.487 176.300 0.004 0.000 1.196 320 D CA -0.050 53.941 54.000 -0.015 0.000 0.979 320 D CB 0.320 41.119 40.800 -0.001 0.000 1.059 320 D HN 0.250 nan 8.370 nan 0.000 0.515 321 L N 2.013 123.240 121.223 0.005 0.000 2.353 321 L HA -0.062 4.278 4.340 -0.000 0.000 0.220 321 L C 2.120 179.015 176.870 0.041 0.000 1.133 321 L CA 1.019 55.882 54.840 0.037 0.000 0.798 321 L CB -0.122 41.986 42.059 0.082 0.000 0.922 321 L HN 0.390 nan 8.230 nan 0.000 0.445 322 G N -0.414 108.403 108.800 0.029 0.000 2.920 322 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.208 322 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.208 322 G C 0.747 175.660 174.900 0.021 0.000 1.159 322 G CA 0.032 45.146 45.100 0.023 0.000 0.784 322 G HN 0.192 nan 8.290 nan 0.000 0.535 323 K N 0.656 121.071 120.400 0.025 0.000 2.803 323 K HA 0.364 4.684 4.320 -0.000 0.000 0.229 323 K C -1.146 175.474 176.600 0.034 0.000 1.084 323 K CA -0.431 55.872 56.287 0.028 0.000 1.063 323 K CB 1.604 34.121 32.500 0.028 0.000 1.254 323 K HN -0.095 nan 8.250 nan 0.000 0.551 324 V N 3.741 123.674 119.914 0.032 0.000 2.389 324 V HA 0.156 4.276 4.120 -0.000 0.000 0.264 324 V C 0.243 176.361 176.094 0.040 0.000 1.049 324 V CA -0.463 61.857 62.300 0.033 0.000 0.932 324 V CB 0.721 32.557 31.823 0.022 0.000 1.011 324 V HN 0.618 nan 8.190 nan 0.000 0.475 325 D N 3.137 123.568 120.400 0.053 0.000 2.348 325 D HA 0.261 4.901 4.640 -0.000 0.000 0.249 325 D C 0.016 176.359 176.300 0.072 0.000 1.110 325 D CA -0.376 53.667 54.000 0.071 0.000 0.967 325 D CB 0.772 41.636 40.800 0.106 0.000 1.139 325 D HN 0.435 nan 8.370 nan 0.000 0.466 326 N N -0.400 118.352 118.700 0.086 0.000 2.483 326 N HA 0.130 4.870 4.740 -0.000 0.000 0.269 326 N C -0.340 175.254 175.510 0.140 0.000 1.209 326 N CA -0.370 52.736 53.050 0.093 0.000 0.969 326 N CB 1.100 39.638 38.487 0.085 0.000 1.173 326 N HN 0.084 nan 8.380 nan 0.000 0.475 327 V N 1.312 121.312 119.914 0.142 0.000 2.521 327 V HA -0.041 4.079 4.120 -0.000 0.000 0.286 327 V C 0.436 176.694 176.094 0.274 0.000 1.034 327 V CA -0.029 62.395 62.300 0.206 0.000 1.045 327 V CB 0.617 32.572 31.823 0.219 0.000 0.974 327 V HN 0.534 nan 8.190 nan 0.000 0.480 328 D N 4.570 125.226 120.400 0.427 0.000 2.396 328 D HA 0.244 4.884 4.640 -0.000 0.000 0.225 328 D C 0.905 177.452 176.300 0.412 0.000 1.121 328 D CA -0.205 53.999 54.000 0.340 0.000 0.853 328 D CB 1.323 42.264 40.800 0.235 0.000 1.043 328 D HN 0.425 nan 8.370 nan 0.000 0.500 329 L N 2.689 124.112 121.223 0.334 0.000 2.201 329 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 329 L C 2.103 179.276 176.870 0.505 0.000 1.105 329 L CA 1.029 56.118 54.840 0.415 0.000 0.775 329 L CB 0.020 42.275 42.059 0.326 0.000 0.913 329 L HN 0.455 nan 8.230 nan 0.000 0.440 330 G N -1.132 107.881 108.800 0.356 0.000 2.985 330 G HA2 0.136 4.095 3.960 -0.000 0.000 0.209 330 G HA3 0.136 4.095 3.960 -0.000 0.000 0.209 330 G C 1.415 176.473 174.900 0.263 0.000 1.165 330 G CA 0.538 45.817 45.100 0.300 0.000 0.776 330 G HN 0.392 nan 8.290 nan 0.000 0.541 331 A N 0.100 123.044 122.820 0.207 0.000 2.218 331 A HA 0.447 4.767 4.320 -0.000 0.000 0.209 331 A C 0.897 178.550 177.584 0.115 0.000 1.168 331 A CA -0.163 51.877 52.037 0.006 0.000 0.804 331 A CB -0.011 18.735 19.000 -0.424 0.000 0.834 331 A HN 0.317 nan 8.150 nan 0.000 0.482 332 I N 1.147 121.876 120.570 0.265 0.000 2.371 332 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 332 I C -0.255 175.874 176.117 0.020 0.000 1.028 332 I CA -0.411 61.023 61.300 0.223 0.000 1.345 332 I CB 0.538 38.700 38.000 0.269 0.000 1.407 332 I HN 0.485 nan 8.210 nan 0.000 0.501 333 Y N 3.432 123.676 120.300 -0.093 0.000 2.615 333 Y HA 0.658 5.208 4.550 -0.000 0.000 0.341 333 Y C -1.224 174.545 175.900 -0.217 0.000 1.089 333 Y CA -1.348 56.640 58.100 -0.187 0.000 1.049 333 Y CB 1.120 39.524 38.460 -0.093 0.000 1.296 333 Y HN 0.414 nan 8.280 nan 0.000 0.470 334 E N 1.807 121.961 120.200 -0.077 0.000 2.187 334 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 334 E C -1.478 175.123 176.600 0.001 0.000 0.896 334 E CA -0.976 55.325 56.400 -0.165 0.000 0.766 334 E CB 1.881 31.454 29.700 -0.211 0.000 1.142 334 E HN 0.554 nan 8.360 nan 0.000 0.408 335 D N 1.235 121.622 120.400 -0.023 0.000 2.268 335 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 335 D C 0.552 176.843 176.300 -0.015 0.000 1.008 335 D CA -0.351 53.672 54.000 0.038 0.000 0.939 335 D CB 2.147 42.993 40.800 0.077 0.000 1.170 335 D HN 0.281 nan 8.370 nan 0.000 0.468 336 V N -0.898 119.020 119.914 0.007 0.000 3.398 336 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 336 V C 1.667 177.776 176.094 0.025 0.000 1.496 336 V CA -0.215 62.104 62.300 0.031 0.000 1.044 336 V CB 0.175 32.035 31.823 0.062 0.000 0.880 336 V HN 0.429 nan 8.190 nan 0.000 0.443 337 K N 0.750 121.138 120.400 -0.019 0.000 2.089 337 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 337 K C 1.075 177.453 176.600 -0.370 0.000 1.048 337 K CA 2.546 58.731 56.287 -0.169 0.000 0.926 337 K CB -0.233 32.133 32.500 -0.223 0.000 0.714 337 K HN 0.677 nan 8.250 nan 0.000 0.448 338 Y N 0.099 120.265 120.300 -0.223 0.000 2.658 338 Y HA 0.261 4.811 4.550 -0.000 0.000 0.276 338 Y C 0.048 175.607 175.900 -0.569 0.000 1.167 338 Y CA -0.585 57.262 58.100 -0.421 0.000 1.230 338 Y CB 0.991 39.219 38.460 -0.387 0.000 1.144 338 Y HN -0.135 nan 8.280 nan 0.000 0.529 339 S N -0.995 114.583 115.700 -0.204 0.000 2.621 339 S HA 0.207 4.677 4.470 -0.000 0.000 0.302 339 S C -0.497 173.948 174.600 -0.257 0.000 1.093 339 S CA -0.768 57.285 58.200 -0.244 0.000 1.017 339 S CB 0.895 64.176 63.200 0.134 0.000 1.077 339 S HN 0.314 nan 8.310 nan 0.000 0.517 340 W N 2.970 124.003 121.300 -0.445 0.000 1.670 340 W HA 0.254 4.914 4.660 0.000 0.000 0.472 340 W C -0.859 175.112 176.519 -0.913 0.000 0.610 340 W CA -0.435 56.413 57.345 -0.829 0.000 2.501 340 W CB -1.433 27.084 29.460 -1.572 0.000 0.976 340 W HN 0.543 nan 8.180 nan 0.000 0.424 341 Y N 0.010 120.294 120.300 -0.026 0.000 2.633 341 Y HA 0.564 5.114 4.550 -0.000 0.000 0.339 341 Y C 0.506 176.383 175.900 -0.038 0.000 1.045 341 Y CA -1.964 56.133 58.100 -0.004 0.000 1.098 341 Y CB 0.266 38.740 38.460 0.022 0.000 1.296 341 Y HN -0.065 nan 8.280 nan 0.000 0.494 342 A N 2.697 125.600 122.820 0.137 0.000 2.537 342 A HA 0.234 4.554 4.320 -0.000 0.000 0.260 342 A C -2.448 175.167 177.584 0.052 0.000 1.082 342 A CA -0.985 51.084 52.037 0.053 0.000 0.765 342 A CB -1.105 17.926 19.000 0.051 0.000 1.019 342 A HN 0.413 nan 8.150 nan 0.000 0.507 343 P HA 0.143 nan 4.420 nan 0.000 0.263 343 P C 1.062 178.371 177.300 0.016 0.000 1.168 343 P CA 2.073 65.189 63.100 0.026 0.000 0.759 343 P CB 0.378 32.085 31.700 0.013 0.000 0.782 344 G N 2.006 110.812 108.800 0.010 0.000 2.131 344 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.223 344 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.223 344 G C 0.785 175.687 174.900 0.003 0.000 0.990 344 G CA -0.100 45.001 45.100 0.001 0.000 0.671 344 G HN 0.858 nan 8.290 nan 0.000 0.521 345 G N -0.432 108.374 108.800 0.010 0.000 3.337 345 G HA2 0.405 4.365 3.960 -0.000 0.000 0.246 345 G HA3 0.405 4.365 3.960 -0.000 0.000 0.246 345 G C 0.125 175.021 174.900 -0.007 0.000 1.131 345 G CA 0.305 45.406 45.100 0.001 0.000 0.773 345 G HN 0.410 nan 8.290 nan 0.000 0.544 346 D N 0.390 120.790 120.400 -0.000 0.000 2.382 346 D HA 0.361 5.001 4.640 -0.000 0.000 0.240 346 D C 1.433 177.733 176.300 -0.001 0.000 1.146 346 D CA 1.118 55.127 54.000 0.016 0.000 0.897 346 D CB 1.179 41.988 40.800 0.015 0.000 1.197 346 D HN 0.225 nan 8.370 nan 0.000 0.432 347 G N 1.283 110.113 108.800 0.051 0.000 2.225 347 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.267 347 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.267 347 G C 0.045 174.901 174.900 -0.072 0.000 1.024 347 G CA 0.192 45.217 45.100 -0.126 0.000 0.784 347 G HN 0.382 nan 8.290 nan 0.000 0.507 348 K N 0.605 121.019 120.400 0.022 0.000 2.227 348 K HA 0.226 4.546 4.320 -0.000 0.000 0.280 348 K C 0.425 177.029 176.600 0.007 0.000 1.041 348 K CA -0.775 55.514 56.287 0.004 0.000 0.905 348 K CB 1.029 33.517 32.500 -0.020 0.000 1.068 348 K HN 0.447 nan 8.250 nan 0.000 0.470 349 H N 4.110 123.134 119.070 -0.076 0.000 2.790 349 H HA 0.015 4.571 4.556 -0.000 0.000 0.358 349 H C -1.740 173.407 175.328 -0.301 0.000 1.103 349 H CA -1.169 54.775 56.048 -0.174 0.000 1.426 349 H CB 1.247 30.930 29.762 -0.132 0.000 1.424 349 H HN 0.245 nan 8.280 nan 0.000 0.599 350 P HA -0.144 nan 4.420 nan 0.000 0.221 350 P C 0.864 177.987 177.300 -0.295 0.000 1.145 350 P CA 0.993 63.629 63.100 -0.775 0.000 0.795 350 P CB -0.032 30.566 31.700 -1.838 0.000 0.775 351 Y N 0.084 120.354 120.300 -0.050 0.000 2.333 351 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 351 Y C 1.417 177.330 175.900 0.022 0.000 1.144 351 Y CA 0.757 58.901 58.100 0.073 0.000 1.228 351 Y CB -0.758 37.772 38.460 0.118 0.000 0.985 351 Y HN 0.065 nan 8.280 nan 0.000 0.542 352 D N -1.085 119.412 120.400 0.162 0.000 2.462 352 D HA 0.143 4.783 4.640 -0.000 0.000 0.221 352 D C 0.960 177.277 176.300 0.028 0.000 1.173 352 D CA 0.118 54.166 54.000 0.080 0.000 0.831 352 D CB -0.001 40.840 40.800 0.067 0.000 1.001 352 D HN 0.127 nan 8.370 nan 0.000 0.499 353 G N 0.793 109.592 108.800 -0.001 0.000 2.287 353 G HA2 0.233 4.193 3.960 -0.000 0.000 0.235 353 G HA3 0.233 4.193 3.960 -0.000 0.000 0.235 353 G C 0.129 175.029 174.900 -0.000 0.000 1.258 353 G CA 0.176 45.256 45.100 -0.033 0.000 0.884 353 G HN 0.021 nan 8.290 nan 0.000 0.518 354 V N 1.614 121.515 119.914 -0.022 0.000 2.656 354 V HA 0.612 4.732 4.120 -0.000 0.000 0.307 354 V C -0.052 176.026 176.094 -0.027 0.000 1.051 354 V CA -0.680 61.620 62.300 0.001 0.000 0.893 354 V CB 2.515 34.343 31.823 0.008 0.000 0.999 354 V HN 0.832 nan 8.190 nan 0.000 0.426 355 T N 2.396 116.977 114.554 0.046 0.000 3.133 355 T HA 0.294 4.644 4.350 -0.000 0.000 0.368 355 T C -1.022 173.819 174.700 0.235 0.000 1.190 355 T CA -0.294 61.864 62.100 0.096 0.000 1.282 355 T CB 0.355 69.327 68.868 0.173 0.000 1.042 355 T HN 0.705 nan 8.240 nan 0.000 0.536 356 D N 4.223 124.800 120.400 0.295 0.000 2.404 356 D HA 0.306 4.946 4.640 -0.000 0.000 0.267 356 D C -2.456 174.004 176.300 0.266 0.000 1.194 356 D CA -2.137 52.002 54.000 0.231 0.000 0.910 356 D CB 1.450 42.334 40.800 0.141 0.000 1.090 356 D HN 0.140 nan 8.370 nan 0.000 0.511 357 P HA 0.170 nan 4.420 nan 0.000 0.268 357 P C -0.615 176.668 177.300 -0.028 0.000 1.205 357 P CA -0.174 62.864 63.100 -0.103 0.000 0.771 357 P CB 0.701 32.164 31.700 -0.395 0.000 0.858 358 K N 3.190 123.538 120.400 -0.086 0.000 2.762 358 K HA 0.188 4.508 4.320 -0.000 0.000 0.272 358 K C -1.505 175.005 176.600 -0.151 0.000 1.093 358 K CA -0.652 55.593 56.287 -0.071 0.000 1.048 358 K CB 0.557 33.013 32.500 -0.073 0.000 1.304 358 K HN 0.267 nan 8.250 nan 0.000 0.511 359 Y N 2.461 122.585 120.300 -0.294 0.000 2.326 359 Y HA 0.094 4.644 4.550 -0.000 0.000 0.333 359 Y C 1.202 176.867 175.900 -0.392 0.000 1.240 359 Y CA 1.160 58.889 58.100 -0.619 0.000 1.365 359 Y CB 1.281 39.452 38.460 -0.482 0.000 1.289 359 Y HN 0.730 nan 8.280 nan 0.000 0.548 360 T N 0.363 114.239 114.554 -1.130 0.000 3.397 360 T HA 0.384 4.734 4.350 -0.000 0.000 0.233 360 T C -0.422 173.872 174.700 -0.676 0.000 0.969 360 T CA -0.100 61.663 62.100 -0.562 0.000 1.316 360 T CB 0.216 68.975 68.868 -0.183 0.000 1.175 360 T HN 0.382 nan 8.240 nan 0.000 0.381 361 K N -0.027 119.906 120.400 -0.778 0.000 2.636 361 K HA 0.482 4.802 4.320 -0.000 0.000 0.268 361 K C -2.061 174.488 176.600 -0.085 0.000 0.958 361 K CA -0.667 55.408 56.287 -0.353 0.000 0.875 361 K CB 1.392 33.831 32.500 -0.103 0.000 1.382 361 K HN 0.376 nan 8.250 nan 0.000 0.405 362 L N 4.088 125.361 121.223 0.082 0.000 2.601 362 L HA 0.189 4.529 4.340 -0.000 0.000 0.277 362 L C -0.397 176.579 176.870 0.177 0.000 1.219 362 L CA 1.568 56.550 54.840 0.237 0.000 0.915 362 L CB -0.170 42.005 42.059 0.194 0.000 1.160 362 L HN 0.839 nan 8.230 nan 0.000 0.494 363 D N 1.100 121.632 120.400 0.221 0.000 3.070 363 D HA -0.211 4.429 4.640 -0.000 0.000 0.210 363 D C -0.126 176.158 176.300 -0.027 0.000 1.103 363 D CA 1.250 55.270 54.000 0.033 0.000 0.980 363 D CB -1.456 39.321 40.800 -0.038 0.000 1.100 363 D HN 0.865 nan 8.370 nan 0.000 0.423 364 D N 0.848 121.296 120.400 0.080 0.000 2.433 364 D HA -0.031 4.608 4.640 -0.000 0.000 0.274 364 D C 1.198 177.517 176.300 0.031 0.000 1.344 364 D CA 0.493 54.529 54.000 0.062 0.000 0.989 364 D CB 0.414 41.306 40.800 0.154 0.000 1.116 364 D HN 0.203 nan 8.370 nan 0.000 0.533 365 K N 2.225 122.586 120.400 -0.065 0.000 2.442 365 K HA -0.117 4.203 4.320 -0.000 0.000 0.199 365 K C 0.818 177.546 176.600 0.214 0.000 1.044 365 K CA 0.825 57.074 56.287 -0.064 0.000 0.941 365 K CB 0.343 32.727 32.500 -0.194 0.000 0.759 365 K HN 0.465 nan 8.250 nan 0.000 0.472 366 D N -0.696 119.754 120.400 0.084 0.000 2.271 366 D HA -0.020 4.620 4.640 -0.000 0.000 0.206 366 D C 0.129 176.087 176.300 -0.570 0.000 0.967 366 D CA 0.943 54.846 54.000 -0.162 0.000 0.867 366 D CB 0.334 40.982 40.800 -0.254 0.000 0.960 366 D HN 0.258 nan 8.370 nan 0.000 0.509 367 H N -0.216 118.820 119.070 -0.056 0.000 3.177 367 H HA 0.121 4.677 4.556 0.000 0.000 0.314 367 H C -0.676 174.163 175.328 -0.815 0.000 1.059 367 H CA -0.352 55.440 56.048 -0.427 0.000 1.515 367 H CB 0.521 30.058 29.762 -0.375 0.000 1.672 367 H HN 0.117 nan 8.280 nan 0.000 0.514 368 Y N 0.561 120.286 120.300 -0.958 0.000 2.672 368 Y HA 0.537 5.087 4.550 0.000 0.000 0.252 368 Y C -0.183 175.008 175.900 -1.182 0.000 1.132 368 Y CA -0.641 56.865 58.100 -0.989 0.000 1.228 368 Y CB 0.813 39.087 38.460 -0.310 0.000 1.310 368 Y HN 0.285 nan 8.280 nan 0.000 0.549 369 S N -0.775 114.027 115.700 -1.496 0.000 2.537 369 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 369 S C -0.943 173.445 174.600 -0.353 0.000 1.142 369 S CA -0.727 57.074 58.200 -0.666 0.000 0.870 369 S CB 0.336 63.348 63.200 -0.312 0.000 1.112 369 S HN 0.408 nan 8.310 nan 0.000 0.466 370 W N 2.548 124.014 121.300 0.277 0.000 2.678 370 W HA 0.247 4.907 4.660 0.000 0.000 0.256 370 W C 0.998 177.720 176.519 0.339 0.000 1.280 370 W CA -0.227 57.322 57.345 0.339 0.000 1.345 370 W CB 0.169 29.885 29.460 0.427 0.000 1.118 370 W HN 0.304 nan 8.180 nan 0.000 0.629 371 M N 1.590 121.418 119.600 0.380 0.000 2.217 371 M HA 0.103 4.583 4.480 -0.000 0.000 0.354 371 M C 0.600 177.004 176.300 0.173 0.000 1.225 371 M CA 0.333 55.778 55.300 0.242 0.000 1.137 371 M CB 0.770 33.449 32.600 0.131 0.000 1.576 371 M HN -0.190 nan 8.290 nan 0.000 0.461 372 K N 1.444 121.899 120.400 0.092 0.000 2.156 372 K HA 0.428 4.748 4.320 -0.000 0.000 0.242 372 K C -0.158 176.383 176.600 -0.099 0.000 1.033 372 K CA -0.384 55.875 56.287 -0.046 0.000 0.878 372 K CB 0.431 32.833 32.500 -0.163 0.000 1.057 372 K HN 0.747 nan 8.250 nan 0.000 0.505 373 A N 2.573 125.310 122.820 -0.138 0.000 2.394 373 A HA 0.361 4.681 4.320 -0.000 0.000 0.333 373 A C -2.468 174.935 177.584 -0.302 0.000 1.397 373 A CA -1.749 50.183 52.037 -0.176 0.000 0.884 373 A CB 0.218 19.151 19.000 -0.111 0.000 1.147 373 A HN 0.290 nan 8.150 nan 0.000 0.505 374 P HA 0.458 nan 4.420 nan 0.000 0.281 374 P C -0.593 176.293 177.300 -0.690 0.000 1.252 374 P CA -0.178 62.409 63.100 -0.856 0.000 0.778 374 P CB 0.927 31.603 31.700 -1.708 0.000 0.895 375 R N 2.303 122.433 120.500 -0.615 0.000 2.795 375 R HA 0.467 4.807 4.340 -0.000 0.000 0.275 375 R C -1.403 174.826 176.300 -0.119 0.000 0.981 375 R CA -0.868 55.039 56.100 -0.323 0.000 0.917 375 R CB 1.708 31.634 30.300 -0.622 0.000 1.202 375 R HN 0.488 nan 8.270 nan 0.000 0.469 376 Y N 1.836 122.176 120.300 0.066 0.000 2.338 376 Y HA 0.194 4.744 4.550 -0.000 0.000 0.328 376 Y C -0.162 175.819 175.900 0.136 0.000 0.965 376 Y CA -0.524 57.669 58.100 0.156 0.000 1.208 376 Y CB 0.840 39.400 38.460 0.166 0.000 1.132 376 Y HN 0.650 nan 8.280 nan 0.000 0.469 377 K N 4.579 124.905 120.400 -0.123 0.000 3.156 377 K HA -0.248 4.072 4.320 -0.000 0.000 0.266 377 K C 0.926 177.607 176.600 0.135 0.000 0.966 377 K CA 0.963 57.244 56.287 -0.010 0.000 0.719 377 K CB -1.721 30.698 32.500 -0.135 0.000 1.333 377 K HN 1.295 nan 8.250 nan 0.000 0.468 378 G N -0.273 108.687 108.800 0.267 0.000 2.162 378 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.260 378 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.260 378 G C -0.125 174.845 174.900 0.116 0.000 0.976 378 G CA 0.935 46.170 45.100 0.225 0.000 0.655 378 G HN 0.385 nan 8.290 nan 0.000 0.533 379 K N 0.189 120.655 120.400 0.109 0.000 2.259 379 K HA 0.726 5.046 4.320 -0.000 0.000 0.252 379 K C 0.280 176.954 176.600 0.122 0.000 0.936 379 K CA -0.187 56.161 56.287 0.103 0.000 0.810 379 K CB 2.114 34.691 32.500 0.128 0.000 1.143 379 K HN 0.433 nan 8.250 nan 0.000 0.427 380 A N 3.520 126.389 122.820 0.082 0.000 2.388 380 A HA 0.507 4.827 4.320 -0.000 0.000 0.257 380 A C -0.319 177.326 177.584 0.101 0.000 1.095 380 A CA -0.179 51.927 52.037 0.114 0.000 0.791 380 A CB 0.296 19.323 19.000 0.045 0.000 1.029 380 A HN 0.575 nan 8.150 nan 0.000 0.489 381 M N 1.874 121.573 119.600 0.165 0.000 2.259 381 M HA 0.289 4.769 4.480 -0.000 0.000 0.304 381 M C -0.314 175.984 176.300 -0.004 0.000 1.019 381 M CA -0.234 55.047 55.300 -0.033 0.000 0.922 381 M CB 1.653 34.082 32.600 -0.286 0.000 1.600 381 M HN 0.961 nan 8.290 nan 0.000 0.433 382 E N 2.911 123.076 120.200 -0.058 0.000 2.338 382 E HA 0.465 4.815 4.350 -0.000 0.000 0.272 382 E C -0.984 175.653 176.600 0.062 0.000 1.029 382 E CA -0.548 55.909 56.400 0.095 0.000 0.872 382 E CB 1.096 30.888 29.700 0.153 0.000 1.015 382 E HN 0.541 nan 8.360 nan 0.000 0.417 383 V N 1.145 121.116 119.914 0.095 0.000 3.113 383 V HA 1.006 5.126 4.120 -0.000 0.000 0.316 383 V C 0.349 176.503 176.094 0.100 0.000 1.125 383 V CA 0.187 62.483 62.300 -0.005 0.000 1.026 383 V CB 1.075 32.784 31.823 -0.189 0.000 1.080 383 V HN 1.023 nan 8.190 nan 0.000 0.444 384 G N 1.780 110.613 108.800 0.057 0.000 2.343 384 G HA2 0.081 4.041 3.960 -0.000 0.000 0.562 384 G HA3 0.081 4.041 3.960 -0.000 0.000 0.562 384 G C -2.693 172.251 174.900 0.074 0.000 1.269 384 G CA -0.017 45.131 45.100 0.079 0.000 1.011 384 G HN 0.623 nan 8.290 nan 0.000 0.498 385 P HA -0.009 nan 4.420 nan 0.000 0.216 385 P C 2.241 179.518 177.300 -0.038 0.000 1.150 385 P CA 1.190 64.329 63.100 0.065 0.000 0.837 385 P CB 0.118 31.813 31.700 -0.007 0.000 0.786 386 L N -0.278 120.893 121.223 -0.087 0.000 2.046 386 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 386 L C 2.259 178.998 176.870 -0.219 0.000 1.077 386 L CA 2.023 56.740 54.840 -0.205 0.000 0.747 386 L CB -1.606 40.385 42.059 -0.113 0.000 0.896 386 L HN -0.115 nan 8.230 nan 0.000 0.432 387 A N -0.618 122.201 122.820 -0.002 0.000 1.877 387 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 387 A C 2.444 179.982 177.584 -0.077 0.000 1.186 387 A CA 1.779 53.844 52.037 0.047 0.000 0.620 387 A CB -0.557 18.544 19.000 0.169 0.000 0.822 387 A HN 0.458 nan 8.150 nan 0.000 0.443 388 R N -1.065 119.389 120.500 -0.077 0.000 2.091 388 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 388 R C 2.333 178.397 176.300 -0.393 0.000 1.136 388 R CA 1.884 57.890 56.100 -0.156 0.000 0.959 388 R CB -0.721 29.578 30.300 -0.002 0.000 0.856 388 R HN 0.564 nan 8.270 nan 0.000 0.437 389 T N 0.750 115.113 114.554 -0.318 0.000 2.674 389 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 389 T C 1.484 175.995 174.700 -0.315 0.000 1.039 389 T CA 1.298 63.197 62.100 -0.335 0.000 1.150 389 T CB -0.294 68.426 68.868 -0.247 0.000 0.864 389 T HN 0.050 nan 8.240 nan 0.000 0.427 390 F N 1.092 120.850 119.950 -0.320 0.000 2.126 390 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 390 F C 2.195 177.889 175.800 -0.177 0.000 1.096 390 F CA 0.368 58.186 58.000 -0.303 0.000 1.255 390 F CB -0.826 37.836 39.000 -0.563 0.000 0.997 390 F HN 0.143 nan 8.300 nan 0.000 0.479 391 I N -0.625 119.931 120.570 -0.023 0.000 2.179 391 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 391 I C 2.586 178.636 176.117 -0.112 0.000 1.088 391 I CA 1.254 62.523 61.300 -0.053 0.000 1.357 391 I CB -0.761 37.196 38.000 -0.073 0.000 1.051 391 I HN 0.078 nan 8.210 nan 0.000 0.409 392 A N -0.048 122.596 122.820 -0.293 0.000 1.898 392 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 392 A C 2.290 179.800 177.584 -0.125 0.000 1.181 392 A CA 1.459 53.269 52.037 -0.379 0.000 0.620 392 A CB -1.028 17.303 19.000 -1.115 0.000 0.819 392 A HN 0.476 nan 8.150 nan 0.000 0.442 393 Y N 0.556 120.757 120.300 -0.164 0.000 2.145 393 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 393 Y C 2.743 178.637 175.900 -0.010 0.000 1.145 393 Y CA 1.410 59.490 58.100 -0.033 0.000 1.148 393 Y CB -0.529 37.927 38.460 -0.007 0.000 0.981 393 Y HN 0.316 nan 8.280 nan 0.000 0.507 394 A N 0.234 123.140 122.820 0.145 0.000 1.948 394 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 394 A C 2.116 179.686 177.584 -0.023 0.000 1.177 394 A CA 2.113 54.188 52.037 0.062 0.000 0.636 394 A CB -0.557 18.491 19.000 0.079 0.000 0.815 394 A HN 0.524 nan 8.150 nan 0.000 0.449 395 K N -1.603 118.775 120.400 -0.036 0.000 2.459 395 K HA 0.175 4.495 4.320 -0.000 0.000 0.193 395 K C 0.982 177.544 176.600 -0.063 0.000 1.030 395 K CA 0.494 56.756 56.287 -0.041 0.000 1.026 395 K CB -0.105 32.376 32.500 -0.031 0.000 0.809 395 K HN 0.716 nan 8.250 nan 0.000 0.504 396 G N 2.249 110.983 108.800 -0.111 0.000 2.160 396 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 396 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 396 G C -0.133 174.729 174.900 -0.064 0.000 1.022 396 G CA -0.141 44.878 45.100 -0.135 0.000 0.741 396 G HN 0.308 nan 8.290 nan 0.000 0.508 397 Q N -0.094 119.692 119.800 -0.025 0.000 2.242 397 Q HA 0.077 4.417 4.340 -0.000 0.000 0.284 397 Q C -0.768 175.277 176.000 0.076 0.000 1.130 397 Q CA -0.620 55.213 55.803 0.050 0.000 0.940 397 Q CB 0.798 29.584 28.738 0.081 0.000 1.146 397 Q HN 0.267 nan 8.270 nan 0.000 0.388 398 P HA -0.160 nan 4.420 nan 0.000 0.216 398 P C 0.352 177.660 177.300 0.013 0.000 1.150 398 P CA 1.124 64.231 63.100 0.012 0.000 0.843 398 P CB 0.380 32.081 31.700 0.002 0.000 0.787 399 D N -1.568 118.849 120.400 0.028 0.000 2.097 399 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 399 D C 1.806 178.028 176.300 -0.129 0.000 0.984 399 D CA 1.072 55.029 54.000 -0.071 0.000 0.826 399 D CB -0.868 39.860 40.800 -0.119 0.000 0.973 399 D HN 0.146 nan 8.370 nan 0.000 0.460 400 F N 1.445 121.344 119.950 -0.084 0.000 2.102 400 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 400 F C 2.406 178.244 175.800 0.063 0.000 1.105 400 F CA 1.024 58.990 58.000 -0.057 0.000 1.239 400 F CB -0.313 38.642 39.000 -0.075 0.000 0.991 400 F HN -0.136 nan 8.300 nan 0.000 0.474 401 K N 0.948 121.469 120.400 0.202 0.000 2.074 401 K HA -0.299 4.021 4.320 -0.000 0.000 0.209 401 K C 2.249 178.918 176.600 0.116 0.000 1.048 401 K CA 2.030 58.374 56.287 0.094 0.000 0.926 401 K CB -0.202 32.232 32.500 -0.109 0.000 0.713 401 K HN 0.251 nan 8.250 nan 0.000 0.444 402 K N 0.281 120.696 120.400 0.026 0.000 1.984 402 K HA -0.109 4.210 4.320 -0.000 0.000 0.209 402 K C 1.841 178.419 176.600 -0.038 0.000 1.046 402 K CA 1.726 58.003 56.287 -0.017 0.000 0.934 402 K CB -0.119 32.349 32.500 -0.053 0.000 0.717 402 K HN 0.039 nan 8.250 nan 0.000 0.438 403 V N 1.278 121.138 119.914 -0.091 0.000 2.407 403 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 403 V C 2.465 178.489 176.094 -0.117 0.000 1.055 403 V CA 1.440 63.657 62.300 -0.139 0.000 1.049 403 V CB -0.377 31.307 31.823 -0.232 0.000 0.662 403 V HN 0.194 nan 8.190 nan 0.000 0.455 404 V N 0.516 120.392 119.914 -0.063 0.000 2.343 404 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 404 V C 2.303 178.348 176.094 -0.082 0.000 1.051 404 V CA 2.243 64.475 62.300 -0.113 0.000 1.036 404 V CB -0.685 31.031 31.823 -0.179 0.000 0.654 404 V HN 0.526 nan 8.190 nan 0.000 0.451 405 D N -0.674 119.740 120.400 0.024 0.000 2.178 405 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 405 D C 2.038 178.320 176.300 -0.031 0.000 0.974 405 D CA 0.920 54.934 54.000 0.023 0.000 0.841 405 D CB -0.290 40.554 40.800 0.073 0.000 0.953 405 D HN 0.290 nan 8.370 nan 0.000 0.478 406 M N 0.773 120.340 119.600 -0.056 0.000 2.067 406 M HA -0.139 4.340 4.480 -0.000 0.000 0.260 406 M C 1.859 178.104 176.300 -0.092 0.000 1.069 406 M CA 1.281 56.535 55.300 -0.077 0.000 1.117 406 M CB -0.386 32.156 32.600 -0.096 0.000 1.334 406 M HN -0.121 nan 8.290 nan 0.000 0.407 407 V N 1.329 121.173 119.914 -0.117 0.000 2.261 407 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 407 V C 2.692 178.719 176.094 -0.111 0.000 1.047 407 V CA 1.653 63.873 62.300 -0.133 0.000 1.015 407 V CB -0.898 30.821 31.823 -0.172 0.000 0.642 407 V HN 0.507 nan 8.190 nan 0.000 0.446 408 L N 0.501 121.660 121.223 -0.106 0.000 2.127 408 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 408 L C 2.587 179.422 176.870 -0.058 0.000 1.089 408 L CA 1.670 56.460 54.840 -0.083 0.000 0.757 408 L CB -1.143 40.870 42.059 -0.077 0.000 0.899 408 L HN 0.497 nan 8.230 nan 0.000 0.434 409 G N -0.157 108.610 108.800 -0.055 0.000 2.414 409 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 409 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 409 G C 1.687 176.554 174.900 -0.055 0.000 1.188 409 G CA 0.303 45.375 45.100 -0.047 0.000 0.783 409 G HN 0.179 nan 8.290 nan 0.000 0.537 410 K N 0.188 120.547 120.400 -0.069 0.000 2.148 410 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 410 K C 2.420 178.974 176.600 -0.077 0.000 1.050 410 K CA 0.477 56.720 56.287 -0.074 0.000 0.942 410 K CB -0.244 32.205 32.500 -0.086 0.000 0.724 410 K HN 0.339 nan 8.250 nan 0.000 0.446 411 L N 0.411 121.589 121.223 -0.076 0.000 2.418 411 L HA 0.036 4.376 4.340 -0.000 0.000 0.218 411 L C 0.643 177.482 176.870 -0.053 0.000 1.125 411 L CA -0.014 54.785 54.840 -0.068 0.000 0.835 411 L CB -0.239 41.780 42.059 -0.066 0.000 0.953 411 L HN 0.002 nan 8.230 nan 0.000 0.454 412 S N 0.220 115.892 115.700 -0.048 0.000 3.628 412 S HA -0.112 4.358 4.470 -0.000 0.000 0.373 412 S C -0.096 174.490 174.600 -0.024 0.000 0.968 412 S CA 0.612 58.792 58.200 -0.034 0.000 1.215 412 S CB -1.164 62.015 63.200 -0.035 0.000 0.912 412 S HN 0.390 nan 8.310 nan 0.000 0.495 413 V N -1.238 118.661 119.914 -0.025 0.000 2.914 413 V HA 0.956 5.076 4.120 -0.000 0.000 0.314 413 V C -2.271 173.817 176.094 -0.010 0.000 1.084 413 V CA -2.282 60.011 62.300 -0.011 0.000 0.963 413 V CB 2.035 33.854 31.823 -0.006 0.000 1.025 413 V HN 0.117 nan 8.190 nan 0.000 0.432 414 P HA 0.292 nan 4.420 nan 0.000 0.274 414 P C 0.812 178.120 177.300 0.012 0.000 1.237 414 P CA 0.287 63.397 63.100 0.017 0.000 0.793 414 P CB 1.547 33.268 31.700 0.035 0.000 0.977 415 A N 2.388 125.214 122.820 0.010 0.000 1.958 415 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 415 A C 2.018 179.651 177.584 0.082 0.000 1.178 415 A CA 2.759 54.786 52.037 -0.016 0.000 0.642 415 A CB -2.124 16.873 19.000 -0.004 0.000 0.816 415 A HN 0.717 nan 8.150 nan 0.000 0.453 416 T N -2.475 112.164 114.554 0.141 0.000 2.977 416 T HA 0.149 4.498 4.350 -0.000 0.000 0.271 416 T C 1.562 176.405 174.700 0.239 0.000 1.105 416 T CA 1.301 63.557 62.100 0.261 0.000 1.116 416 T CB -0.392 68.579 68.868 0.171 0.000 0.878 416 T HN 0.648 nan 8.240 nan 0.000 0.509 417 A N 0.743 123.638 122.820 0.124 0.000 2.238 417 A HA 0.444 4.764 4.320 -0.000 0.000 0.208 417 A C 2.115 179.749 177.584 0.083 0.000 1.177 417 A CA 0.105 52.204 52.037 0.104 0.000 0.804 417 A CB -0.675 18.362 19.000 0.062 0.000 0.823 417 A HN 0.572 nan 8.150 nan 0.000 0.482 418 L N -0.597 120.652 121.223 0.044 0.000 2.395 418 L HA -0.025 4.315 4.340 -0.000 0.000 0.218 418 L C 0.553 177.459 176.870 0.060 0.000 1.130 418 L CA 0.253 55.049 54.840 -0.072 0.000 0.826 418 L CB -0.368 41.480 42.059 -0.353 0.000 0.941 418 L HN 0.401 nan 8.230 nan 0.000 0.451 419 H N 1.179 120.447 119.070 0.331 0.000 2.998 419 H HA 0.258 4.814 4.556 -0.000 0.000 0.241 419 H C 0.067 175.521 175.328 0.211 0.000 1.852 419 H CA 0.224 56.470 56.048 0.330 0.000 1.419 419 H CB -0.192 29.698 29.762 0.212 0.000 1.793 419 H HN 0.266 nan 8.280 nan 0.000 0.553 420 S N -0.766 115.084 115.700 0.250 0.000 2.627 420 S HA 0.085 4.555 4.470 -0.000 0.000 0.268 420 S C 0.827 175.534 174.600 0.178 0.000 1.130 420 S CA -0.748 57.574 58.200 0.204 0.000 0.819 420 S CB 1.321 64.633 63.200 0.187 0.000 1.100 420 S HN 0.150 nan 8.310 nan 0.000 0.465 421 T N 1.080 115.793 114.554 0.265 0.000 2.788 421 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 421 T C 1.704 176.578 174.700 0.290 0.000 1.044 421 T CA 1.713 64.010 62.100 0.328 0.000 1.139 421 T CB -0.531 68.703 68.868 0.610 0.000 0.867 421 T HN 0.476 nan 8.240 nan 0.000 0.454 422 L N 1.196 122.596 121.223 0.295 0.000 2.046 422 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 422 L C 2.540 179.418 176.870 0.012 0.000 1.077 422 L CA 1.788 56.703 54.840 0.126 0.000 0.747 422 L CB -1.095 41.060 42.059 0.160 0.000 0.896 422 L HN 0.294 nan 8.230 nan 0.000 0.432 423 G N -1.204 107.605 108.800 0.015 0.000 2.421 423 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 423 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 423 G C 1.790 176.610 174.900 -0.134 0.000 1.171 423 G CA 0.740 45.783 45.100 -0.094 0.000 0.775 423 G HN 0.354 nan 8.290 nan 0.000 0.543 424 R N -0.226 120.228 120.500 -0.076 0.000 2.103 424 R HA -0.110 4.229 4.340 -0.000 0.000 0.242 424 R C 2.659 178.918 176.300 -0.070 0.000 1.142 424 R CA 2.070 58.103 56.100 -0.110 0.000 0.960 424 R CB -0.445 29.753 30.300 -0.169 0.000 0.858 424 R HN 0.373 nan 8.270 nan 0.000 0.439 425 T N 0.012 114.571 114.554 0.008 0.000 2.812 425 T HA -0.024 4.326 4.350 -0.000 0.000 0.264 425 T C 1.775 176.441 174.700 -0.056 0.000 1.042 425 T CA 1.121 63.260 62.100 0.066 0.000 1.140 425 T CB -0.183 68.722 68.868 0.062 0.000 0.870 425 T HN 0.426 nan 8.240 nan 0.000 0.445 426 A N 1.537 124.276 122.820 -0.134 0.000 1.898 426 A HA 0.249 4.569 4.320 -0.000 0.000 0.216 426 A C 2.655 180.104 177.584 -0.223 0.000 1.181 426 A CA 1.632 53.548 52.037 -0.203 0.000 0.620 426 A CB -1.091 17.787 19.000 -0.203 0.000 0.819 426 A HN 0.483 nan 8.150 nan 0.000 0.442 427 A N -0.123 122.569 122.820 -0.212 0.000 1.908 427 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 427 A C 2.222 179.712 177.584 -0.158 0.000 1.181 427 A CA 1.896 53.809 52.037 -0.208 0.000 0.627 427 A CB -0.535 18.321 19.000 -0.241 0.000 0.818 427 A HN 0.557 nan 8.150 nan 0.000 0.445 428 R N -0.754 119.644 120.500 -0.170 0.000 2.091 428 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 428 R C 2.213 178.395 176.300 -0.197 0.000 1.136 428 R CA 1.737 57.685 56.100 -0.252 0.000 0.959 428 R CB -0.611 29.540 30.300 -0.249 0.000 0.856 428 R HN 0.489 nan 8.270 nan 0.000 0.437 429 G N 0.427 109.062 108.800 -0.275 0.000 2.396 429 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 429 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 429 G C 1.445 176.090 174.900 -0.426 0.000 1.166 429 G CA 0.590 45.328 45.100 -0.604 0.000 0.793 429 G HN 0.242 nan 8.290 nan 0.000 0.533 430 I N 1.618 121.995 120.570 -0.321 0.000 2.087 430 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 430 I C 2.970 178.926 176.117 -0.269 0.000 1.054 430 I CA 2.150 63.275 61.300 -0.292 0.000 1.311 430 I CB -0.275 37.572 38.000 -0.254 0.000 1.024 430 I HN 0.496 nan 8.210 nan 0.000 0.402 431 E N 0.165 120.296 120.200 -0.115 0.000 2.204 431 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 431 E C 1.849 178.569 176.600 0.201 0.000 0.989 431 E CA 1.694 58.111 56.400 0.028 0.000 0.824 431 E CB -0.480 29.444 29.700 0.373 0.000 0.756 431 E HN 0.404 nan 8.360 nan 0.000 0.477 432 T N 1.080 115.761 114.554 0.211 0.000 2.746 432 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 432 T C 2.062 176.792 174.700 0.050 0.000 1.039 432 T CA 1.410 63.659 62.100 0.249 0.000 1.142 432 T CB -0.315 68.736 68.868 0.305 0.000 0.866 432 T HN 0.420 nan 8.240 nan 0.000 0.444 433 A N 1.014 123.769 122.820 -0.108 0.000 1.933 433 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 433 A C 2.247 179.735 177.584 -0.161 0.000 1.175 433 A CA 1.178 53.119 52.037 -0.160 0.000 0.628 433 A CB -0.714 18.145 19.000 -0.235 0.000 0.814 433 A HN 0.550 nan 8.150 nan 0.000 0.444 434 I N -0.951 119.506 120.570 -0.188 0.000 2.500 434 I HA -0.122 4.048 4.170 -0.000 0.000 0.252 434 I C 2.212 178.281 176.117 -0.079 0.000 1.142 434 I CA 0.450 61.622 61.300 -0.214 0.000 1.451 434 I CB -0.108 37.599 38.000 -0.489 0.000 1.093 434 I HN 0.126 nan 8.210 nan 0.000 0.430 435 V N 0.200 120.151 119.914 0.062 0.000 2.270 435 V HA -0.324 3.795 4.120 -0.000 0.000 0.245 435 V C 2.610 178.616 176.094 -0.145 0.000 1.043 435 V CA 1.818 64.120 62.300 0.004 0.000 1.014 435 V CB -0.546 31.366 31.823 0.149 0.000 0.645 435 V HN 0.554 nan 8.190 nan 0.000 0.447 436 c N 0.352 118.910 118.600 -0.069 0.000 2.391 436 c HA -0.224 4.346 4.570 -0.000 0.000 0.276 436 c C 3.044 177.024 174.090 -0.183 0.000 1.217 436 c CA 1.127 57.398 56.329 -0.098 0.000 1.766 436 c CB -1.339 41.139 42.510 -0.053 0.000 2.046 436 c HN 0.646 nan 8.230 nan 0.000 0.475 437 A N 0.029 122.720 122.820 -0.214 0.000 2.121 437 A HA -0.113 4.206 4.320 -0.000 0.000 0.218 437 A C 1.790 179.151 177.584 -0.373 0.000 1.154 437 A CA 1.450 53.339 52.037 -0.247 0.000 0.679 437 A CB -0.404 18.467 19.000 -0.214 0.000 0.795 437 A HN 0.764 nan 8.150 nan 0.000 0.458 438 N N -1.005 117.336 118.700 -0.598 0.000 2.254 438 N HA 0.063 4.803 4.740 -0.000 0.000 0.190 438 N C 1.234 176.063 175.510 -1.134 0.000 1.107 438 N CA 0.114 52.519 53.050 -1.075 0.000 0.869 438 N CB 0.059 37.450 38.487 -1.827 0.000 0.983 438 N HN 0.295 nan 8.380 nan 0.000 0.487 439 M N 1.212 120.466 119.600 -0.576 0.000 2.065 439 M HA -0.145 4.335 4.480 -0.000 0.000 0.259 439 M C 2.108 178.362 176.300 -0.078 0.000 1.069 439 M CA 1.466 56.667 55.300 -0.165 0.000 1.110 439 M CB -1.080 31.475 32.600 -0.075 0.000 1.328 439 M HN 0.192 nan 8.290 nan 0.000 0.405 440 E N 0.283 120.404 120.200 -0.133 0.000 2.077 440 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 440 E C 2.110 178.677 176.600 -0.055 0.000 0.989 440 E CA 1.457 57.817 56.400 -0.066 0.000 0.800 440 E CB 0.070 29.725 29.700 -0.075 0.000 0.746 440 E HN 0.393 nan 8.360 nan 0.000 0.452 441 K N -0.166 120.139 120.400 -0.157 0.000 2.009 441 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 441 K C 1.943 178.563 176.600 0.034 0.000 1.049 441 K CA 1.934 58.146 56.287 -0.124 0.000 0.929 441 K CB -0.192 32.144 32.500 -0.273 0.000 0.714 441 K HN 0.246 nan 8.250 nan 0.000 0.440 442 W N 0.917 122.203 121.300 -0.024 0.000 2.355 442 W HA -0.123 4.537 4.660 -0.000 0.000 0.309 442 W C 1.951 178.482 176.519 0.020 0.000 1.206 442 W CA 0.724 58.062 57.345 -0.011 0.000 1.284 442 W CB -0.921 28.519 29.460 -0.034 0.000 1.145 442 W HN 0.129 nan 8.180 nan 0.000 0.502 443 I N 0.335 121.073 120.570 0.281 0.000 2.226 443 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 443 I C 2.476 178.669 176.117 0.127 0.000 1.100 443 I CA 1.706 63.132 61.300 0.211 0.000 1.374 443 I CB -0.704 37.440 38.000 0.241 0.000 1.057 443 I HN -0.114 nan 8.210 nan 0.000 0.413 444 K N 1.106 121.565 120.400 0.098 0.000 2.147 444 K HA -0.243 4.077 4.320 -0.000 0.000 0.205 444 K C 2.102 178.742 176.600 0.067 0.000 1.049 444 K CA 1.457 57.782 56.287 0.064 0.000 0.936 444 K CB -0.043 32.480 32.500 0.038 0.000 0.722 444 K HN 0.310 nan 8.250 nan 0.000 0.446 445 E N 0.389 120.645 120.200 0.092 0.000 2.058 445 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 445 E C 2.023 178.663 176.600 0.066 0.000 0.997 445 E CA 1.438 57.891 56.400 0.089 0.000 0.801 445 E CB -0.050 29.729 29.700 0.132 0.000 0.746 445 E HN 0.360 nan 8.360 nan 0.000 0.450 446 M N -0.084 119.555 119.600 0.066 0.000 2.160 446 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 446 M C 2.277 178.593 176.300 0.026 0.000 1.073 446 M CA 1.376 56.696 55.300 0.033 0.000 1.142 446 M CB -0.019 32.586 32.600 0.008 0.000 1.358 446 M HN 0.218 nan 8.290 nan 0.000 0.422 447 A N 0.254 123.094 122.820 0.032 0.000 2.032 447 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 447 A C 1.666 179.268 177.584 0.030 0.000 1.165 447 A CA 2.141 54.196 52.037 0.029 0.000 0.645 447 A CB -0.787 18.235 19.000 0.037 0.000 0.807 447 A HN 0.533 nan 8.150 nan 0.000 0.453 448 D N -1.340 119.080 120.400 0.034 0.000 2.146 448 D HA -0.045 4.595 4.640 -0.000 0.000 0.209 448 D C 2.297 178.615 176.300 0.030 0.000 0.973 448 D CA 1.532 55.550 54.000 0.031 0.000 0.860 448 D CB -0.216 40.604 40.800 0.034 0.000 1.015 448 D HN 0.371 nan 8.370 nan 0.000 0.465 449 S N -0.148 115.571 115.700 0.032 0.000 2.428 449 S HA -0.042 4.427 4.470 -0.000 0.000 0.230 449 S C 2.003 176.622 174.600 0.033 0.000 1.014 449 S CA 1.507 59.725 58.200 0.031 0.000 0.957 449 S CB -0.416 62.803 63.200 0.031 0.000 0.784 449 S HN 0.307 nan 8.310 nan 0.000 0.499 450 G N 1.286 110.104 108.800 0.031 0.000 2.553 450 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 450 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 450 G C 1.689 176.612 174.900 0.039 0.000 1.195 450 G CA 1.132 46.253 45.100 0.035 0.000 0.779 450 G HN 0.689 nan 8.290 nan 0.000 0.577 451 A N 0.440 123.279 122.820 0.032 0.000 1.902 451 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 451 A C 2.249 179.850 177.584 0.028 0.000 1.181 451 A CA 2.234 54.288 52.037 0.029 0.000 0.623 451 A CB -0.459 18.555 19.000 0.024 0.000 0.818 451 A HN 0.426 nan 8.150 nan 0.000 0.443 452 K N -0.479 119.938 120.400 0.028 0.000 2.026 452 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 452 K C -0.269 176.348 176.600 0.029 0.000 1.048 452 K CA 1.624 57.927 56.287 0.026 0.000 0.929 452 K CB -0.036 32.480 32.500 0.025 0.000 0.713 452 K HN 0.599 nan 8.250 nan 0.000 0.439 453 D N -1.479 118.943 120.400 0.037 0.000 2.937 453 D HA 0.017 4.657 4.640 -0.000 0.000 0.215 453 D C -1.141 175.197 176.300 0.063 0.000 1.274 453 D CA -0.725 53.301 54.000 0.044 0.000 0.869 453 D CB 0.790 41.614 40.800 0.039 0.000 1.675 453 D HN 0.280 nan 8.370 nan 0.000 0.538 454 N N 1.783 120.532 118.700 0.082 0.000 2.451 454 N HA 0.118 4.858 4.740 -0.000 0.000 0.264 454 N C -0.616 175.026 175.510 0.220 0.000 1.167 454 N CA -0.603 52.532 53.050 0.141 0.000 0.898 454 N CB 0.563 39.140 38.487 0.150 0.000 1.176 454 N HN 0.129 nan 8.380 nan 0.000 0.507 455 T N 1.204 115.848 114.554 0.150 0.000 2.834 455 T HA 0.090 4.440 4.350 -0.000 0.000 0.298 455 T C 0.587 175.357 174.700 0.116 0.000 0.966 455 T CA -0.155 62.038 62.100 0.155 0.000 1.141 455 T CB 1.365 70.290 68.868 0.095 0.000 0.905 455 T HN 0.283 nan 8.240 nan 0.000 0.535 456 L N 3.118 124.405 121.223 0.107 0.000 3.076 456 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 456 L C -0.033 176.813 176.870 -0.040 0.000 1.152 456 L CA 0.293 55.104 54.840 -0.050 0.000 0.996 456 L CB 0.874 42.733 42.059 -0.332 0.000 1.453 456 L HN 0.680 nan 8.230 nan 0.000 0.571 457 C N 0.625 119.951 119.300 0.043 0.000 2.535 457 C HA 0.851 5.311 4.460 -0.000 0.000 0.319 457 C C 0.301 175.355 174.990 0.108 0.000 1.171 457 C CA -0.642 58.415 59.018 0.066 0.000 1.394 457 C CB 0.469 28.265 27.740 0.094 0.000 1.990 457 C HN 0.447 nan 8.230 nan 0.000 0.466 458 A N 4.867 127.752 122.820 0.107 0.000 2.293 458 A HA 0.663 4.983 4.320 -0.000 0.000 0.302 458 A C -0.345 177.368 177.584 0.214 0.000 1.119 458 A CA -0.378 51.735 52.037 0.127 0.000 0.823 458 A CB 0.497 19.553 19.000 0.094 0.000 1.097 458 A HN 0.888 nan 8.150 nan 0.000 0.491 459 K N 1.337 121.838 120.400 0.168 0.000 2.185 459 K HA 0.386 4.706 4.320 -0.000 0.000 0.271 459 K C -0.703 176.045 176.600 0.246 0.000 1.013 459 K CA 0.074 56.453 56.287 0.153 0.000 0.943 459 K CB 0.770 33.302 32.500 0.054 0.000 0.998 459 K HN 0.777 nan 8.250 nan 0.000 0.468 460 W N 1.030 122.336 121.300 0.010 0.000 3.075 460 W HA 0.534 5.194 4.660 -0.000 0.000 0.334 460 W C -1.278 175.246 176.519 0.009 0.000 1.243 460 W CA -0.793 56.556 57.345 0.007 0.000 1.170 460 W CB 0.885 30.348 29.460 0.004 0.000 1.452 460 W HN 0.373 nan 8.180 nan 0.000 0.572 461 E N 1.516 121.841 120.200 0.207 0.000 2.248 461 E HA 0.440 4.790 4.350 -0.000 0.000 0.267 461 E C -0.934 175.811 176.600 0.242 0.000 0.877 461 E CA -1.145 55.270 56.400 0.025 0.000 0.759 461 E CB 1.984 31.682 29.700 -0.002 0.000 1.182 461 E HN 0.410 nan 8.360 nan 0.000 0.418 462 M N 6.056 125.741 119.600 0.141 0.000 2.251 462 M HA 0.297 4.777 4.480 -0.000 0.000 0.346 462 M C -2.277 174.106 176.300 0.137 0.000 1.499 462 M CA -1.770 53.681 55.300 0.251 0.000 1.128 462 M CB 0.538 33.248 32.600 0.183 0.000 1.809 462 M HN 0.206 nan 8.290 nan 0.000 0.464 463 P HA 0.155 nan 4.420 nan 0.000 0.281 463 P C -0.181 177.156 177.300 0.063 0.000 1.249 463 P CA -0.199 62.948 63.100 0.079 0.000 0.810 463 P CB 0.758 32.499 31.700 0.068 0.000 1.008 464 E N 0.586 120.811 120.200 0.042 0.000 2.118 464 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 464 E C 0.467 177.085 176.600 0.031 0.000 0.992 464 E CA 1.475 57.894 56.400 0.033 0.000 0.804 464 E CB 0.275 29.988 29.700 0.021 0.000 0.741 464 E HN 0.676 nan 8.360 nan 0.000 0.458 465 E N -0.564 119.651 120.200 0.025 0.000 2.343 465 E HA 0.382 4.732 4.350 -0.000 0.000 0.288 465 E C -1.306 175.296 176.600 0.005 0.000 0.907 465 E CA -0.319 56.088 56.400 0.013 0.000 0.792 465 E CB 1.474 31.176 29.700 0.004 0.000 1.275 465 E HN -0.061 nan 8.360 nan 0.000 0.402 466 S N 2.422 118.119 115.700 -0.005 0.000 2.655 466 S HA 0.578 5.048 4.470 -0.000 0.000 0.266 466 S C -2.045 172.524 174.600 -0.051 0.000 1.149 466 S CA -0.781 57.405 58.200 -0.023 0.000 0.818 466 S CB 0.986 64.186 63.200 0.001 0.000 1.130 466 S HN 0.623 nan 8.310 nan 0.000 0.476 467 K N -0.027 120.323 120.400 -0.083 0.000 2.482 467 K HA 0.868 5.188 4.320 -0.000 0.000 0.257 467 K C -0.442 176.148 176.600 -0.018 0.000 0.969 467 K CA -1.001 55.216 56.287 -0.117 0.000 0.842 467 K CB 1.698 33.943 32.500 -0.424 0.000 1.359 467 K HN 0.803 nan 8.250 nan 0.000 0.441 468 G N 0.172 109.030 108.800 0.097 0.000 2.720 468 G HA2 0.502 4.462 3.960 -0.000 0.000 0.295 468 G HA3 0.502 4.462 3.960 -0.000 0.000 0.295 468 G C -2.013 172.937 174.900 0.083 0.000 1.437 468 G CA -0.731 44.417 45.100 0.080 0.000 0.886 468 G HN 0.454 nan 8.290 nan 0.000 0.509 469 V N 0.380 120.223 119.914 -0.119 0.000 2.540 469 V HA 0.877 4.997 4.120 -0.000 0.000 0.302 469 V C 0.322 176.107 176.094 -0.515 0.000 1.035 469 V CA 0.030 62.018 62.300 -0.521 0.000 0.873 469 V CB 1.700 32.939 31.823 -0.972 0.000 0.992 469 V HN 1.304 nan 8.190 nan 0.000 0.428 470 G N 6.790 115.246 108.800 -0.573 0.000 2.370 470 G HA2 0.631 4.591 3.960 -0.000 0.000 0.317 470 G HA3 0.631 4.591 3.960 -0.000 0.000 0.317 470 G C -1.090 173.466 174.900 -0.572 0.000 1.162 470 G CA -0.561 44.246 45.100 -0.489 0.000 0.922 470 G HN 0.744 nan 8.290 nan 0.000 0.454 471 L N 1.681 122.552 121.223 -0.586 0.000 2.329 471 L HA 0.828 5.168 4.340 -0.000 0.000 0.279 471 L C 0.272 176.842 176.870 -0.500 0.000 1.014 471 L CA -0.831 53.671 54.840 -0.562 0.000 0.814 471 L CB 2.065 43.731 42.059 -0.655 0.000 1.257 471 L HN 0.618 nan 8.230 nan 0.000 0.424 472 A N 1.627 124.339 122.820 -0.180 0.000 2.549 472 A HA 0.545 4.865 4.320 -0.000 0.000 0.297 472 A C -1.632 176.007 177.584 0.092 0.000 1.061 472 A CA -0.584 51.378 52.037 -0.124 0.000 0.690 472 A CB 1.659 20.525 19.000 -0.223 0.000 1.287 472 A HN 0.674 nan 8.150 nan 0.000 0.402 473 D N 1.677 122.136 120.400 0.100 0.000 2.456 473 D HA 0.551 5.191 4.640 -0.000 0.000 0.219 473 D C 0.637 177.035 176.300 0.163 0.000 1.126 473 D CA 0.569 54.648 54.000 0.132 0.000 0.890 473 D CB 1.122 42.028 40.800 0.178 0.000 1.025 473 D HN 0.827 nan 8.370 nan 0.000 0.511 474 A N 3.961 126.828 122.820 0.079 0.000 2.327 474 A HA 0.319 4.639 4.320 -0.000 0.000 0.255 474 A C -1.194 176.350 177.584 -0.066 0.000 1.099 474 A CA -0.890 51.168 52.037 0.035 0.000 0.801 474 A CB 0.112 19.085 19.000 -0.045 0.000 1.062 474 A HN 0.385 nan 8.150 nan 0.000 0.496 475 P HA -0.161 nan 4.420 nan 0.000 0.217 475 P C 1.092 178.332 177.300 -0.101 0.000 1.148 475 P CA 1.647 64.426 63.100 -0.536 0.000 0.834 475 P CB 0.081 31.566 31.700 -0.357 0.000 0.783 476 R N -2.153 118.340 120.500 -0.012 0.000 2.312 476 R HA 0.389 4.729 4.340 -0.000 0.000 0.205 476 R C 1.051 177.398 176.300 0.079 0.000 0.904 476 R CA 0.496 56.632 56.100 0.059 0.000 1.052 476 R CB 0.425 30.780 30.300 0.091 0.000 1.014 476 R HN 0.226 nan 8.270 nan 0.000 0.503 477 G N -0.001 108.833 108.800 0.056 0.000 2.302 477 G HA2 0.125 4.085 3.960 -0.000 0.000 0.276 477 G HA3 0.125 4.085 3.960 -0.000 0.000 0.276 477 G C -1.469 173.416 174.900 -0.026 0.000 1.316 477 G CA -0.628 44.486 45.100 0.022 0.000 0.988 477 G HN 0.156 nan 8.290 nan 0.000 0.479 478 A N -0.409 122.282 122.820 -0.214 0.000 2.537 478 A HA 0.504 4.824 4.320 -0.000 0.000 0.260 478 A C -0.013 177.560 177.584 -0.018 0.000 1.082 478 A CA 0.888 52.646 52.037 -0.464 0.000 0.765 478 A CB 0.110 18.298 19.000 -1.352 0.000 1.019 478 A HN 2.063 nan 8.150 nan 0.000 0.507 479 L N 3.488 124.877 121.223 0.276 0.000 2.365 479 L HA 0.773 5.113 4.340 -0.000 0.000 0.273 479 L C -0.075 177.031 176.870 0.393 0.000 1.000 479 L CA 0.157 55.188 54.840 0.319 0.000 0.819 479 L CB 2.133 44.231 42.059 0.065 0.000 1.284 479 L HN 0.718 nan 8.230 nan 0.000 0.418 480 S N 2.395 118.330 115.700 0.391 0.000 2.575 480 S HA 0.611 5.081 4.470 -0.000 0.000 0.278 480 S C -1.001 173.696 174.600 0.161 0.000 1.139 480 S CA -0.735 57.510 58.200 0.074 0.000 0.954 480 S CB 0.986 64.228 63.200 0.071 0.000 1.054 480 S HN 0.763 nan 8.310 nan 0.000 0.483 481 H N 0.783 119.608 119.070 -0.408 0.000 2.489 481 H HA 0.463 5.018 4.556 -0.000 0.000 0.343 481 H C -1.526 173.403 175.328 -0.664 0.000 1.086 481 H CA -0.684 55.183 56.048 -0.302 0.000 1.198 481 H CB 1.256 30.935 29.762 -0.139 0.000 1.490 481 H HN 0.630 nan 8.280 nan 0.000 0.504 482 W N 4.174 125.208 121.300 -0.444 0.000 2.683 482 W HA 0.482 5.142 4.660 -0.000 0.000 0.329 482 W C -0.729 175.511 176.519 -0.466 0.000 1.037 482 W CA -0.558 56.575 57.345 -0.354 0.000 1.232 482 W CB 1.134 30.402 29.460 -0.320 0.000 1.390 482 W HN 0.314 nan 8.180 nan 0.000 0.465 483 I N 3.708 124.248 120.570 -0.050 0.000 2.509 483 I HA 0.532 4.702 4.170 -0.000 0.000 0.293 483 I C -0.451 175.727 176.117 0.102 0.000 1.020 483 I CA -1.210 60.038 61.300 -0.086 0.000 1.088 483 I CB 1.175 39.131 38.000 -0.072 0.000 1.267 483 I HN 0.353 nan 8.210 nan 0.000 0.430 484 R N 7.942 128.497 120.500 0.093 0.000 2.343 484 R HA 0.560 4.900 4.340 -0.000 0.000 0.320 484 R C -1.184 175.153 176.300 0.061 0.000 0.956 484 R CA -0.736 55.391 56.100 0.043 0.000 0.836 484 R CB 1.841 32.159 30.300 0.029 0.000 1.151 484 R HN 0.560 nan 8.270 nan 0.000 0.450 485 I N 2.580 123.174 120.570 0.039 0.000 2.359 485 I HA 0.337 4.507 4.170 -0.000 0.000 0.294 485 I C 0.046 176.182 176.117 0.032 0.000 0.987 485 I CA -0.395 60.936 61.300 0.051 0.000 1.225 485 I CB 1.412 39.445 38.000 0.056 0.000 1.366 485 I HN 0.316 nan 8.210 nan 0.000 0.466 486 K N 3.944 124.366 120.400 0.036 0.000 2.501 486 K HA 0.498 4.818 4.320 -0.000 0.000 0.252 486 K C 0.290 176.908 176.600 0.030 0.000 0.934 486 K CA -0.362 55.941 56.287 0.026 0.000 0.797 486 K CB 1.907 34.419 32.500 0.020 0.000 1.270 486 K HN 0.773 nan 8.250 nan 0.000 0.431 487 G N 3.467 112.282 108.800 0.026 0.000 2.283 487 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.280 487 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.280 487 G C 0.127 175.047 174.900 0.034 0.000 1.029 487 G CA 0.975 46.091 45.100 0.026 0.000 0.840 487 G HN 0.858 nan 8.290 nan 0.000 0.505 488 K N -2.447 117.980 120.400 0.044 0.000 3.274 488 K HA -0.213 4.107 4.320 -0.000 0.000 0.300 488 K C 0.775 177.414 176.600 0.065 0.000 1.230 488 K CA 1.980 58.303 56.287 0.060 0.000 0.884 488 K CB -0.510 32.023 32.500 0.056 0.000 1.242 488 K HN 0.572 nan 8.250 nan 0.000 0.467 489 K N 0.175 120.608 120.400 0.054 0.000 2.400 489 K HA 0.428 4.748 4.320 -0.000 0.000 0.246 489 K C 0.151 176.786 176.600 0.059 0.000 0.995 489 K CA -0.919 55.398 56.287 0.050 0.000 0.840 489 K CB 1.166 33.686 32.500 0.033 0.000 1.293 489 K HN -0.028 nan 8.250 nan 0.000 0.445 490 I N 1.876 122.481 120.570 0.058 0.000 2.581 490 I HA -0.117 4.053 4.170 -0.000 0.000 0.285 490 I C 1.205 177.365 176.117 0.071 0.000 1.129 490 I CA 0.512 61.865 61.300 0.088 0.000 1.397 490 I CB 0.231 38.283 38.000 0.086 0.000 1.399 490 I HN 0.603 nan 8.210 nan 0.000 0.537 491 D N 4.244 124.693 120.400 0.081 0.000 2.262 491 D HA 0.008 4.648 4.640 -0.000 0.000 0.212 491 D C 0.187 176.536 176.300 0.082 0.000 0.964 491 D CA 0.842 54.880 54.000 0.064 0.000 0.875 491 D CB 0.400 41.229 40.800 0.047 0.000 0.996 491 D HN 0.496 nan 8.370 nan 0.000 0.497 492 N N -1.004 117.765 118.700 0.115 0.000 2.324 492 N HA 0.309 5.049 4.740 -0.000 0.000 0.285 492 N C -2.170 173.465 175.510 0.208 0.000 1.076 492 N CA -0.604 52.529 53.050 0.138 0.000 0.864 492 N CB 1.046 39.598 38.487 0.109 0.000 1.632 492 N HN -0.086 nan 8.380 nan 0.000 0.478 493 F N 2.078 122.064 119.950 0.061 0.000 2.562 493 F HA 0.501 5.028 4.527 -0.000 0.000 0.319 493 F C -1.196 174.636 175.800 0.054 0.000 1.154 493 F CA -0.347 57.689 58.000 0.061 0.000 0.931 493 F CB 1.505 40.504 39.000 -0.002 0.000 1.198 493 F HN 0.279 nan 8.300 nan 0.000 0.444 494 Q N 5.871 125.687 119.800 0.026 0.000 2.337 494 Q HA 0.489 4.829 4.340 -0.000 0.000 0.270 494 Q C -1.603 174.441 176.000 0.074 0.000 1.043 494 Q CA -0.983 54.876 55.803 0.093 0.000 0.794 494 Q CB 3.035 31.783 28.738 0.017 0.000 1.281 494 Q HN 0.590 nan 8.270 nan 0.000 0.446 495 L N 1.757 122.987 121.223 0.012 0.000 2.282 495 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 495 L C -0.337 176.544 176.870 0.020 0.000 1.033 495 L CA -0.577 54.184 54.840 -0.132 0.000 0.807 495 L CB 1.675 43.357 42.059 -0.628 0.000 1.209 495 L HN 0.266 nan 8.230 nan 0.000 0.423 496 V N 4.508 124.555 119.914 0.222 0.000 2.350 496 V HA 0.545 4.665 4.120 -0.000 0.000 0.285 496 V C -0.147 176.143 176.094 0.327 0.000 1.014 496 V CA -0.651 61.780 62.300 0.218 0.000 0.831 496 V CB 1.689 33.642 31.823 0.215 0.000 1.000 496 V HN 0.458 nan 8.190 nan 0.000 0.433 497 V N 7.053 127.131 119.914 0.274 0.000 2.667 497 V HA 0.398 4.518 4.120 -0.000 0.000 0.308 497 V C -1.355 174.966 176.094 0.379 0.000 1.048 497 V CA -1.728 60.777 62.300 0.342 0.000 0.928 497 V CB 2.098 34.134 31.823 0.355 0.000 1.004 497 V HN 0.550 nan 8.190 nan 0.000 0.444 498 P HA -0.176 nan 4.420 nan 0.000 0.217 498 P C 1.604 179.102 177.300 0.329 0.000 1.158 498 P CA 1.615 64.925 63.100 0.350 0.000 0.887 498 P CB 0.196 32.015 31.700 0.198 0.000 0.792 499 S N -1.242 114.615 115.700 0.262 0.000 2.447 499 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 499 S C 1.813 176.523 174.600 0.182 0.000 1.006 499 S CA 1.564 59.893 58.200 0.216 0.000 0.957 499 S CB -1.071 62.252 63.200 0.205 0.000 0.773 499 S HN 0.333 nan 8.310 nan 0.000 0.507 500 T N 0.682 115.346 114.554 0.183 0.000 2.708 500 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 500 T C 1.347 176.045 174.700 -0.003 0.000 1.037 500 T CA 1.210 63.350 62.100 0.068 0.000 1.146 500 T CB -0.473 68.409 68.868 0.023 0.000 0.865 500 T HN 0.537 nan 8.240 nan 0.000 0.435 501 W N 2.049 123.384 121.300 0.058 0.000 2.317 501 W HA -0.109 4.551 4.660 -0.000 0.000 0.318 501 W C 2.546 179.057 176.519 -0.013 0.000 1.227 501 W CA 0.785 58.139 57.345 0.014 0.000 1.269 501 W CB -0.471 28.994 29.460 0.007 0.000 1.155 501 W HN 0.188 nan 8.180 nan 0.000 0.484 502 N N -0.510 118.334 118.700 0.238 0.000 2.207 502 N HA -0.023 4.717 4.740 -0.000 0.000 0.182 502 N C 1.245 176.676 175.510 -0.131 0.000 1.020 502 N CA 1.136 54.218 53.050 0.054 0.000 0.858 502 N CB -0.521 38.040 38.487 0.123 0.000 0.991 502 N HN 0.133 nan 8.380 nan 0.000 0.427 503 L N -0.074 121.123 121.223 -0.044 0.000 3.014 503 L HA 0.379 4.719 4.340 -0.000 0.000 0.263 503 L C 1.097 177.966 176.870 -0.001 0.000 1.207 503 L CA -0.365 54.438 54.840 -0.061 0.000 1.017 503 L CB 0.746 42.803 42.059 -0.002 0.000 1.360 503 L HN -0.053 nan 8.230 nan 0.000 0.560 504 G N 0.373 109.166 108.800 -0.012 0.000 2.621 504 G HA2 0.384 4.344 3.960 -0.000 0.000 0.271 504 G HA3 0.384 4.344 3.960 -0.000 0.000 0.271 504 G C -2.446 172.427 174.900 -0.045 0.000 1.236 504 G CA -0.703 44.383 45.100 -0.023 0.000 0.958 504 G HN -0.109 nan 8.290 nan 0.000 0.512 505 P HA 0.265 nan 4.420 nan 0.000 0.302 505 P C -0.198 177.019 177.300 -0.138 0.000 1.307 505 P CA -0.759 62.233 63.100 -0.181 0.000 0.754 505 P CB 0.885 32.185 31.700 -0.667 0.000 1.298 506 R N -1.002 119.395 120.500 -0.171 0.000 2.784 506 R HA 0.400 4.740 4.340 -0.000 0.000 0.266 506 R C 1.168 177.416 176.300 -0.087 0.000 1.044 506 R CA 0.321 56.282 56.100 -0.231 0.000 1.151 506 R CB -0.537 29.413 30.300 -0.584 0.000 1.037 506 R HN 0.573 nan 8.270 nan 0.000 0.478 507 G N -0.240 108.545 108.800 -0.025 0.000 2.543 507 G HA2 0.341 4.301 3.960 -0.000 0.000 0.290 507 G HA3 0.341 4.301 3.960 -0.000 0.000 0.290 507 G C 0.632 175.647 174.900 0.191 0.000 1.310 507 G CA -0.083 45.057 45.100 0.066 0.000 1.025 507 G HN 0.636 nan 8.290 nan 0.000 0.502 508 A N -1.365 121.557 122.820 0.169 0.000 2.070 508 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 508 A C 2.084 179.764 177.584 0.159 0.000 1.159 508 A CA 1.681 53.809 52.037 0.153 0.000 0.656 508 A CB -0.292 18.768 19.000 0.100 0.000 0.800 508 A HN 0.613 nan 8.150 nan 0.000 0.453 509 Q N -1.796 118.088 119.800 0.139 0.000 2.403 509 Q HA 0.258 4.598 4.340 -0.000 0.000 0.203 509 Q C 1.017 177.081 176.000 0.107 0.000 0.932 509 Q CA 0.362 56.228 55.803 0.105 0.000 0.945 509 Q CB 0.090 28.872 28.738 0.073 0.000 1.045 509 Q HN 0.857 nan 8.270 nan 0.000 0.511 510 G N 2.350 111.240 108.800 0.151 0.000 2.143 510 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.248 510 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.248 510 G C -0.449 174.378 174.900 -0.121 0.000 0.991 510 G CA 0.310 45.406 45.100 -0.005 0.000 0.689 510 G HN 0.519 nan 8.290 nan 0.000 0.522 511 D N 0.553 120.911 120.400 -0.071 0.000 2.348 511 D HA 0.346 4.986 4.640 -0.000 0.000 0.253 511 D C 0.487 176.712 176.300 -0.126 0.000 1.161 511 D CA -0.261 53.689 54.000 -0.083 0.000 0.876 511 D CB 1.096 41.876 40.800 -0.032 0.000 1.160 511 D HN 0.293 nan 8.370 nan 0.000 0.459 512 K N 1.177 121.487 120.400 -0.149 0.000 2.485 512 K HA 0.075 4.395 4.320 -0.000 0.000 0.277 512 K C 0.859 177.391 176.600 -0.113 0.000 0.990 512 K CA -0.135 56.051 56.287 -0.167 0.000 0.994 512 K CB 0.507 32.891 32.500 -0.193 0.000 0.906 512 K HN 0.671 nan 8.250 nan 0.000 0.488 513 S N 2.510 118.145 115.700 -0.109 0.000 2.634 513 S HA 0.175 4.645 4.470 -0.000 0.000 0.261 513 S C -1.872 172.670 174.600 -0.097 0.000 1.271 513 S CA -1.261 56.890 58.200 -0.081 0.000 0.985 513 S CB 0.963 64.116 63.200 -0.078 0.000 0.968 513 S HN 0.323 nan 8.310 nan 0.000 0.568 514 P HA -0.091 nan 4.420 nan 0.000 0.215 514 P C 1.719 178.884 177.300 -0.226 0.000 1.157 514 P CA 0.675 63.727 63.100 -0.080 0.000 0.868 514 P CB -0.148 31.561 31.700 0.016 0.000 0.788 515 V N -0.073 119.496 119.914 -0.575 0.000 2.407 515 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 515 V C 2.119 178.101 176.094 -0.186 0.000 1.055 515 V CA 2.035 63.993 62.300 -0.571 0.000 1.049 515 V CB -0.870 30.591 31.823 -0.603 0.000 0.662 515 V HN 0.101 nan 8.190 nan 0.000 0.455 516 E N -0.575 119.527 120.200 -0.164 0.000 2.047 516 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 516 E C 2.172 178.696 176.600 -0.126 0.000 0.987 516 E CA 1.460 57.770 56.400 -0.150 0.000 0.799 516 E CB -0.140 29.442 29.700 -0.197 0.000 0.752 516 E HN 0.615 nan 8.360 nan 0.000 0.449 517 E N 0.881 121.023 120.200 -0.098 0.000 2.058 517 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 517 E C 1.839 178.445 176.600 0.010 0.000 0.997 517 E CA 1.510 57.878 56.400 -0.054 0.000 0.801 517 E CB -0.259 29.419 29.700 -0.036 0.000 0.746 517 E HN 0.246 nan 8.360 nan 0.000 0.450 518 A N 0.226 123.094 122.820 0.080 0.000 1.972 518 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 518 A C 2.295 179.968 177.584 0.148 0.000 1.169 518 A CA 1.331 53.483 52.037 0.191 0.000 0.635 518 A CB -0.696 18.571 19.000 0.445 0.000 0.810 518 A HN 0.355 nan 8.150 nan 0.000 0.446 519 L N 0.102 121.381 121.223 0.093 0.000 2.131 519 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 519 L C 0.326 177.217 176.870 0.034 0.000 1.092 519 L CA 0.055 54.939 54.840 0.074 0.000 0.759 519 L CB -0.372 41.713 42.059 0.043 0.000 0.903 519 L HN 0.272 nan 8.230 nan 0.000 0.435 520 I N 0.878 121.447 120.570 -0.002 0.000 2.668 520 I HA -0.025 4.145 4.170 -0.000 0.000 0.285 520 I C 1.470 177.583 176.117 -0.006 0.000 1.168 520 I CA 1.307 62.594 61.300 -0.022 0.000 1.424 520 I CB -0.165 37.806 38.000 -0.048 0.000 1.377 520 I HN 0.411 nan 8.210 nan 0.000 0.560 521 G N 4.695 113.490 108.800 -0.008 0.000 2.217 521 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.246 521 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.246 521 G C 0.520 175.400 174.900 -0.033 0.000 0.990 521 G CA 0.097 45.185 45.100 -0.019 0.000 0.627 521 G HN 0.566 nan 8.290 nan 0.000 0.522 522 T N 4.724 119.272 114.554 -0.010 0.000 2.778 522 T HA 0.407 4.756 4.350 -0.000 0.000 0.282 522 T C -1.727 172.980 174.700 0.012 0.000 0.983 522 T CA 0.473 62.567 62.100 -0.010 0.000 1.193 522 T CB 1.326 70.240 68.868 0.077 0.000 0.938 522 T HN 0.373 nan 8.240 nan 0.000 0.523 523 P HA 0.331 nan 4.420 nan 0.000 0.275 523 P C -0.742 176.621 177.300 0.106 0.000 1.228 523 P CA -0.503 62.622 63.100 0.041 0.000 0.786 523 P CB 0.729 32.440 31.700 0.018 0.000 0.927 524 I N 1.775 122.414 120.570 0.115 0.000 2.448 524 I HA 0.195 4.365 4.170 -0.000 0.000 0.281 524 I C 1.298 177.482 176.117 0.111 0.000 1.027 524 I CA -0.872 60.501 61.300 0.121 0.000 1.111 524 I CB 0.741 38.803 38.000 0.104 0.000 1.236 524 I HN 0.371 nan 8.210 nan 0.000 0.452 525 A N 4.393 127.297 122.820 0.140 0.000 1.930 525 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 525 A C 0.655 178.237 177.584 -0.003 0.000 1.175 525 A CA 1.419 53.514 52.037 0.096 0.000 0.627 525 A CB -0.056 19.035 19.000 0.151 0.000 0.815 525 A HN 0.666 nan 8.150 nan 0.000 0.443 526 D N -2.284 118.097 120.400 -0.030 0.000 2.386 526 D HA 0.277 4.917 4.640 -0.000 0.000 0.247 526 D C -2.292 173.908 176.300 -0.167 0.000 1.336 526 D CA -1.810 52.112 54.000 -0.131 0.000 0.976 526 D CB 1.555 42.196 40.800 -0.266 0.000 1.257 526 D HN -0.061 nan 8.370 nan 0.000 0.570 527 P HA -0.149 nan 4.420 nan 0.000 0.221 527 P C 1.217 178.287 177.300 -0.384 0.000 1.145 527 P CA 0.544 63.353 63.100 -0.485 0.000 0.795 527 P CB 0.555 31.514 31.700 -1.235 0.000 0.775 528 K N -0.011 120.207 120.400 -0.304 0.000 2.148 528 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 528 K C 0.888 177.304 176.600 -0.308 0.000 1.050 528 K CA 0.873 57.019 56.287 -0.235 0.000 0.942 528 K CB 0.067 32.468 32.500 -0.165 0.000 0.724 528 K HN 0.267 nan 8.250 nan 0.000 0.446 529 R N 0.842 121.111 120.500 -0.385 0.000 2.629 529 R HA 0.171 4.511 4.340 -0.000 0.000 0.275 529 R C -2.494 173.494 176.300 -0.521 0.000 1.719 529 R CA -1.256 54.336 56.100 -0.848 0.000 1.472 529 R CB 1.424 31.417 30.300 -0.511 0.000 1.237 529 R HN -0.102 nan 8.270 nan 0.000 0.589 530 P HA 0.011 nan 4.420 nan 0.000 0.214 530 P C 0.912 178.243 177.300 0.051 0.000 1.826 530 P CA -0.091 62.962 63.100 -0.078 0.000 0.977 530 P CB 0.816 32.492 31.700 -0.039 0.000 1.930 531 V N 2.145 122.085 119.914 0.044 0.000 2.453 531 V HA -0.290 3.829 4.120 -0.000 0.000 0.252 531 V C 1.900 177.947 176.094 -0.078 0.000 1.068 531 V CA 2.226 64.555 62.300 0.047 0.000 1.070 531 V CB -0.621 31.090 31.823 -0.186 0.000 0.664 531 V HN 0.194 nan 8.190 nan 0.000 0.461 532 E N 0.185 120.401 120.200 0.026 0.000 2.110 532 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 532 E C 1.956 178.681 176.600 0.208 0.000 0.988 532 E CA 1.775 58.289 56.400 0.191 0.000 0.804 532 E CB -0.328 29.611 29.700 0.398 0.000 0.745 532 E HN 0.683 nan 8.360 nan 0.000 0.458 533 I N 0.616 121.266 120.570 0.133 0.000 2.127 533 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 533 I C 2.143 178.279 176.117 0.033 0.000 1.075 533 I CA 1.141 62.506 61.300 0.108 0.000 1.334 533 I CB -0.353 37.702 38.000 0.092 0.000 1.040 533 I HN 0.119 nan 8.210 nan 0.000 0.405 534 L N 0.062 121.260 121.223 -0.042 0.000 2.042 534 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 534 L C 2.774 179.538 176.870 -0.176 0.000 1.076 534 L CA 1.538 56.243 54.840 -0.224 0.000 0.749 534 L CB -0.770 41.214 42.059 -0.125 0.000 0.893 534 L HN 0.206 nan 8.230 nan 0.000 0.432 535 R N -0.591 119.785 120.500 -0.206 0.000 2.083 535 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 535 R C 2.377 178.765 176.300 0.146 0.000 1.137 535 R CA 2.071 57.995 56.100 -0.292 0.000 0.951 535 R CB -0.578 29.026 30.300 -1.160 0.000 0.851 535 R HN 0.328 nan 8.270 nan 0.000 0.434 536 T N 0.344 115.042 114.554 0.240 0.000 2.770 536 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 536 T C 1.965 176.883 174.700 0.363 0.000 1.039 536 T CA 1.241 63.566 62.100 0.375 0.000 1.142 536 T CB -0.125 68.995 68.868 0.419 0.000 0.868 536 T HN -0.028 nan 8.240 nan 0.000 0.435 537 V N 1.307 121.349 119.914 0.214 0.000 2.255 537 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 537 V C 2.174 178.389 176.094 0.202 0.000 1.051 537 V CA 1.956 64.360 62.300 0.173 0.000 1.018 537 V CB -0.822 30.995 31.823 -0.009 0.000 0.641 537 V HN 0.658 nan 8.190 nan 0.000 0.445 538 H N -0.148 118.984 119.070 0.103 0.000 2.422 538 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 538 H C 2.275 177.496 175.328 -0.179 0.000 1.098 538 H CA 1.071 57.089 56.048 -0.049 0.000 1.315 538 H CB -0.180 29.453 29.762 -0.215 0.000 1.382 538 H HN 0.479 nan 8.280 nan 0.000 0.523 539 A N 0.668 123.488 122.820 -0.001 0.000 1.978 539 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 539 A C 1.678 179.239 177.584 -0.038 0.000 1.170 539 A CA 1.301 53.359 52.037 0.035 0.000 0.636 539 A CB -0.783 18.320 19.000 0.172 0.000 0.810 539 A HN 0.357 nan 8.150 nan 0.000 0.448 540 F N -0.578 119.417 119.950 0.076 0.000 2.748 540 F HA 0.059 4.586 4.527 -0.000 0.000 0.299 540 F C 0.837 176.642 175.800 0.008 0.000 1.154 540 F CA 0.768 58.805 58.000 0.062 0.000 1.446 540 F CB -0.071 38.984 39.000 0.092 0.000 1.112 540 F HN 0.321 nan 8.300 nan 0.000 0.584 541 D N 0.141 120.609 120.400 0.113 0.000 2.746 541 D HA -0.155 4.485 4.640 -0.000 0.000 0.241 541 D C -2.605 173.781 176.300 0.144 0.000 1.140 541 D CA -0.127 53.855 54.000 -0.029 0.000 0.707 541 D CB -0.578 39.962 40.800 -0.433 0.000 1.034 541 D HN 0.084 nan 8.370 nan 0.000 0.423 542 P HA 0.157 nan 4.420 nan 0.000 0.271 542 P C -0.254 177.155 177.300 0.182 0.000 1.216 542 P CA -0.527 62.693 63.100 0.199 0.000 0.771 542 P CB 1.216 33.032 31.700 0.193 0.000 0.864 543 C N 5.924 125.329 119.300 0.176 0.000 2.478 543 C HA 0.336 4.796 4.460 -0.000 0.000 0.334 543 C C 1.307 176.405 174.990 0.181 0.000 1.106 543 C CA -0.496 58.626 59.018 0.173 0.000 1.363 543 C CB -0.946 26.906 27.740 0.186 0.000 1.941 543 C HN 0.483 nan 8.230 nan 0.000 0.436 544 I N 3.963 124.630 120.570 0.161 0.000 2.716 544 I HA 0.052 4.222 4.170 -0.000 0.000 0.259 544 I C 2.496 178.723 176.117 0.183 0.000 1.172 544 I CA 1.443 62.851 61.300 0.180 0.000 1.478 544 I CB -1.490 36.619 38.000 0.183 0.000 1.104 544 I HN 0.779 nan 8.210 nan 0.000 0.439 545 A N 0.128 123.043 122.820 0.158 0.000 1.930 545 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 545 A C 2.592 180.283 177.584 0.178 0.000 1.175 545 A CA 1.499 53.621 52.037 0.142 0.000 0.627 545 A CB -1.072 18.000 19.000 0.120 0.000 0.815 545 A HN 0.447 nan 8.150 nan 0.000 0.443 546 C N -1.089 118.348 119.300 0.227 0.000 2.442 546 C HA -0.017 4.442 4.460 -0.000 0.000 0.279 546 C C 3.067 178.289 174.990 0.388 0.000 1.237 546 C CA 1.013 60.219 59.018 0.313 0.000 1.722 546 C CB -1.503 26.442 27.740 0.342 0.000 2.056 546 C HN 0.684 nan 8.230 nan 0.000 0.469 547 G N -0.483 108.503 108.800 0.310 0.000 2.422 547 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 547 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 547 G C 1.595 176.631 174.900 0.227 0.000 1.146 547 G CA 1.509 46.786 45.100 0.294 0.000 0.769 547 G HN 0.438 nan 8.290 nan 0.000 0.547 548 V N 1.529 121.521 119.914 0.130 0.000 2.575 548 V HA 0.095 4.215 4.120 -0.000 0.000 0.242 548 V C 1.214 176.969 176.094 -0.564 0.000 1.045 548 V CA 0.870 63.134 62.300 -0.059 0.000 1.065 548 V CB -0.786 31.138 31.823 0.168 0.000 0.717 548 V HN 0.785 nan 8.190 nan 0.000 0.467 549 H N 0.000 119.089 119.070 0.032 0.000 2.539 549 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 549 H CA 0.000 55.998 56.048 -0.083 0.000 1.023 549 H CB 0.000 29.719 29.762 -0.071 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496