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 1yrq_1_N DATA FIRST_RESID 5 DATA SEQUENCE KPTPQSTFTG PIVVDPITRI EGHLRIMVEV ENGKVKDAWS SSQLFRGLEI DATA SEQUENCE ILKGRDPRDA QHFTQRACGV CTYVHALASS RCVDDAVKVS IPANARMMRN DATA SEQUENCE LVMASQYLHD HLVHFYHLHA LDWVDVTAAL KADPNKAAKL AASIAPARPG DATA SEQUENCE NSAKALKAVQ DKLKAFVESG QLGIFTNAYF LGGHKAYYLP PEVNLIATAH DATA SEQUENCE YLEALHMQVK AASAMAILGG KNPHTQFTVV GGCSNYQGLT KDPLANYLAL DATA SEQUENCE SKEVcQFVNE CYIPDLLAVA GFYKDWGGIG GTSNYLAFGE FATDDSSPSK DATA SEQUENCE HLATSQFPSG VITGRDLGKV DNVDLGAIYE DVKYSWYAPG GDGKHPYDGV DATA SEQUENCE TDPKYTKLDD KDHYSWMKAP RYKGKAMEVG PLARTFIAYA KGQPDFKKVV DATA SEQUENCE DMVLGKLSVP ATALHSTLGR TAARGIETAI VcANMEKWIK EMADSGAKDN DATA SEQUENCE TLCAKWEMPE ESKGVGLADA PRGALSHWIR IKGKKIDNFQ 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 0.000 176.550 176.600 -0.084 0.000 0.988 5 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 5 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 6 P HA 0.506 nan 4.420 nan 0.000 0.279 6 P C -0.299 177.007 177.300 0.009 0.000 1.276 6 P CA -0.215 62.876 63.100 -0.015 0.000 0.801 6 P CB 0.405 32.107 31.700 0.003 0.000 1.127 7 T N 2.370 116.956 114.554 0.054 0.000 2.784 7 T HA 0.212 4.562 4.350 -0.000 0.000 0.291 7 T C -2.126 172.657 174.700 0.139 0.000 0.942 7 T CA -0.390 61.793 62.100 0.138 0.000 1.161 7 T CB -0.637 68.281 68.868 0.084 0.000 0.885 7 T HN 0.327 nan 8.240 nan 0.000 0.534 8 P HA 0.188 nan 4.420 nan 0.000 0.267 8 P C -0.490 176.903 177.300 0.155 0.000 1.205 8 P CA -0.124 63.087 63.100 0.185 0.000 0.765 8 P CB 0.435 32.297 31.700 0.271 0.000 0.828 9 Q N 1.899 121.764 119.800 0.108 0.000 2.268 9 Q HA 0.415 4.755 4.340 -0.000 0.000 0.266 9 Q C -0.458 175.590 176.000 0.081 0.000 1.006 9 Q CA -0.547 55.311 55.803 0.091 0.000 0.824 9 Q CB 1.585 30.363 28.738 0.067 0.000 1.306 9 Q HN 0.568 nan 8.270 nan 0.000 0.424 10 S N 1.248 117.001 115.700 0.089 0.000 2.598 10 S HA 0.324 4.794 4.470 -0.000 0.000 0.267 10 S C 0.815 175.473 174.600 0.098 0.000 1.189 10 S CA 0.390 58.645 58.200 0.091 0.000 1.010 10 S CB 0.957 64.219 63.200 0.104 0.000 1.084 10 S HN 0.773 nan 8.310 nan 0.000 0.541 11 T N -2.466 112.152 114.554 0.107 0.000 3.129 11 T HA 0.292 4.641 4.350 -0.000 0.000 0.267 11 T C -0.053 174.708 174.700 0.102 0.000 1.018 11 T CA -0.556 61.594 62.100 0.083 0.000 0.903 11 T CB -0.926 67.972 68.868 0.051 0.000 1.067 11 T HN 0.481 nan 8.240 nan 0.000 0.549 12 F N 3.252 123.211 119.950 0.015 0.000 2.602 12 F HA 0.366 4.893 4.527 -0.000 0.000 0.385 12 F C -0.226 175.584 175.800 0.017 0.000 1.063 12 F CA 0.519 58.528 58.000 0.015 0.000 1.233 12 F CB 0.493 39.503 39.000 0.016 0.000 1.067 12 F HN 0.023 nan 8.300 nan 0.000 0.564 13 T N 5.406 119.475 114.554 -0.807 0.000 2.864 13 T HA 0.697 5.047 4.350 -0.000 0.000 0.299 13 T C -0.034 174.111 174.700 -0.925 0.000 1.011 13 T CA -0.132 61.585 62.100 -0.638 0.000 0.975 13 T CB 0.912 69.601 68.868 -0.298 0.000 0.962 13 T HN 1.103 nan 8.240 nan 0.000 0.448 14 G N 4.321 112.703 108.800 -0.697 0.000 2.345 14 G HA2 0.427 4.386 3.960 -0.000 0.000 0.285 14 G HA3 0.427 4.386 3.960 -0.000 0.000 0.285 14 G C -3.436 171.492 174.900 0.047 0.000 1.297 14 G CA -0.878 44.012 45.100 -0.349 0.000 0.875 14 G HN 0.451 nan 8.290 nan 0.000 0.506 15 P HA 0.652 nan 4.420 nan 0.000 0.286 15 P C -0.771 176.692 177.300 0.272 0.000 1.261 15 P CA -0.319 62.893 63.100 0.186 0.000 0.821 15 P CB 1.625 33.380 31.700 0.092 0.000 1.013 16 I N 2.060 122.750 120.570 0.201 0.000 2.499 16 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 16 I C -0.442 175.734 176.117 0.098 0.000 1.048 16 I CA -1.124 60.252 61.300 0.126 0.000 1.062 16 I CB 2.440 40.492 38.000 0.087 0.000 1.238 16 I HN -0.023 nan 8.210 nan 0.000 0.426 17 V N 6.873 126.833 119.914 0.076 0.000 2.459 17 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 17 V C -0.160 175.984 176.094 0.083 0.000 1.029 17 V CA -0.700 61.646 62.300 0.076 0.000 0.874 17 V CB 2.064 33.924 31.823 0.062 0.000 0.985 17 V HN 0.399 nan 8.190 nan 0.000 0.438 18 V N 3.864 123.835 119.914 0.096 0.000 2.350 18 V HA 0.621 4.741 4.120 -0.000 0.000 0.285 18 V C -0.764 175.396 176.094 0.109 0.000 1.014 18 V CA -0.254 62.109 62.300 0.105 0.000 0.831 18 V CB 1.516 33.405 31.823 0.110 0.000 1.000 18 V HN 0.949 nan 8.190 nan 0.000 0.433 19 D N 5.331 125.795 120.400 0.108 0.000 2.688 19 D HA 0.426 5.066 4.640 -0.000 0.000 0.210 19 D C -2.590 173.772 176.300 0.104 0.000 1.333 19 D CA -0.568 53.503 54.000 0.117 0.000 0.920 19 D CB 2.749 43.622 40.800 0.123 0.000 1.554 19 D HN 0.443 nan 8.370 nan 0.000 0.579 20 P HA 0.467 nan 4.420 nan 0.000 0.282 20 P C -0.189 177.171 177.300 0.101 0.000 1.259 20 P CA -0.706 62.467 63.100 0.121 0.000 0.826 20 P CB 1.184 32.960 31.700 0.126 0.000 1.064 21 I N 2.454 123.089 120.570 0.108 0.000 2.421 21 I HA 0.050 4.219 4.170 -0.000 0.000 0.291 21 I C 1.420 177.606 176.117 0.115 0.000 1.089 21 I CA 0.224 61.583 61.300 0.097 0.000 1.354 21 I CB 0.082 38.136 38.000 0.090 0.000 1.413 21 I HN 0.521 nan 8.210 nan 0.000 0.513 22 T N 3.686 118.311 114.554 0.119 0.000 2.771 22 T HA 0.360 4.710 4.350 -0.000 0.000 0.290 22 T C 0.855 175.670 174.700 0.191 0.000 1.005 22 T CA -0.725 61.439 62.100 0.106 0.000 0.944 22 T CB 0.541 69.433 68.868 0.039 0.000 1.147 22 T HN 0.610 nan 8.240 nan 0.000 0.534 23 R N -0.086 120.458 120.500 0.072 0.000 3.405 23 R HA -0.161 4.179 4.340 -0.000 0.000 0.258 23 R C -0.160 176.146 176.300 0.010 0.000 1.030 23 R CA 0.854 56.941 56.100 -0.021 0.000 0.691 23 R CB -2.168 28.021 30.300 -0.185 0.000 1.093 23 R HN 0.768 nan 8.270 nan 0.000 0.448 24 I N -5.008 115.629 120.570 0.112 0.000 3.279 24 I HA 0.505 4.675 4.170 -0.000 0.000 0.315 24 I C -0.264 175.906 176.117 0.088 0.000 1.187 24 I CA -1.248 60.142 61.300 0.150 0.000 0.953 24 I CB 1.862 39.989 38.000 0.211 0.000 1.279 24 I HN -0.238 nan 8.210 nan 0.000 0.465 25 E N 1.897 122.156 120.200 0.098 0.000 2.259 25 E HA 0.561 4.911 4.350 -0.000 0.000 0.281 25 E C 0.163 176.781 176.600 0.031 0.000 1.027 25 E CA 1.034 57.471 56.400 0.061 0.000 0.838 25 E CB 1.073 30.831 29.700 0.097 0.000 1.066 25 E HN 1.040 nan 8.360 nan 0.000 0.401 26 G N 4.285 113.038 108.800 -0.079 0.000 2.587 26 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.212 26 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.212 26 G C -0.929 173.774 174.900 -0.328 0.000 1.327 26 G CA -0.536 44.471 45.100 -0.155 0.000 0.898 26 G HN 0.704 nan 8.290 nan 0.000 0.551 27 H N -0.439 118.712 119.070 0.136 0.000 2.792 27 H HA 0.572 5.128 4.556 -0.000 0.000 0.298 27 H C -0.644 174.792 175.328 0.180 0.000 1.042 27 H CA -0.409 55.726 56.048 0.144 0.000 1.300 27 H CB 1.391 31.232 29.762 0.132 0.000 1.431 27 H HN 0.514 nan 8.280 nan 0.000 0.496 28 L N 3.000 124.363 121.223 0.234 0.000 2.365 28 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 28 L C -0.348 176.643 176.870 0.202 0.000 1.000 28 L CA -0.647 54.324 54.840 0.219 0.000 0.819 28 L CB 1.952 44.113 42.059 0.170 0.000 1.284 28 L HN 0.500 nan 8.230 nan 0.000 0.418 29 R N 5.329 125.958 120.500 0.216 0.000 2.494 29 R HA 0.656 4.996 4.340 -0.000 0.000 0.305 29 R C -1.594 174.808 176.300 0.171 0.000 0.959 29 R CA -0.669 55.545 56.100 0.190 0.000 0.864 29 R CB 1.110 31.540 30.300 0.217 0.000 1.159 29 R HN 0.632 nan 8.270 nan 0.000 0.446 30 I N 5.543 126.197 120.570 0.140 0.000 2.433 30 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 30 I C -0.678 175.517 176.117 0.131 0.000 1.001 30 I CA -0.964 60.416 61.300 0.134 0.000 1.119 30 I CB 1.846 39.910 38.000 0.106 0.000 1.289 30 I HN 0.706 nan 8.210 nan 0.000 0.438 31 M N 7.343 127.040 119.600 0.162 0.000 2.321 31 M HA 0.598 5.078 4.480 -0.000 0.000 0.315 31 M C -0.461 176.017 176.300 0.297 0.000 1.052 31 M CA -0.734 54.662 55.300 0.160 0.000 0.936 31 M CB 2.216 34.833 32.600 0.028 0.000 1.639 31 M HN 0.334 nan 8.290 nan 0.000 0.433 32 V N -1.379 118.682 119.914 0.244 0.000 2.925 32 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 32 V C -0.938 175.313 176.094 0.262 0.000 1.104 32 V CA -0.714 61.748 62.300 0.269 0.000 0.954 32 V CB 2.319 34.243 31.823 0.168 0.000 1.022 32 V HN 0.759 nan 8.190 nan 0.000 0.427 33 E N 2.042 122.407 120.200 0.275 0.000 2.156 33 E HA 0.603 4.953 4.350 -0.000 0.000 0.279 33 E C -1.038 175.642 176.600 0.135 0.000 0.965 33 E CA -0.382 56.134 56.400 0.194 0.000 0.789 33 E CB 2.179 32.000 29.700 0.202 0.000 1.098 33 E HN 0.689 nan 8.360 nan 0.000 0.397 34 V N 2.382 122.375 119.914 0.131 0.000 2.483 34 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 34 V C 0.114 176.218 176.094 0.017 0.000 1.035 34 V CA -0.734 61.639 62.300 0.123 0.000 0.896 34 V CB 1.803 33.803 31.823 0.294 0.000 0.986 34 V HN 0.592 nan 8.190 nan 0.000 0.447 35 E N 3.486 123.697 120.200 0.018 0.000 2.241 35 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 35 E C -0.475 176.125 176.600 0.000 0.000 0.882 35 E CA -0.626 55.761 56.400 -0.021 0.000 0.769 35 E CB 0.854 30.544 29.700 -0.016 0.000 1.185 35 E HN 0.747 nan 8.360 nan 0.000 0.415 36 N N 3.304 121.996 118.700 -0.014 0.000 2.714 36 N HA -0.253 4.487 4.740 -0.000 0.000 0.252 36 N C 0.599 176.137 175.510 0.047 0.000 1.014 36 N CA 1.413 54.470 53.050 0.012 0.000 0.735 36 N CB -1.254 37.236 38.487 0.005 0.000 0.924 36 N HN 0.989 nan 8.380 nan 0.000 0.540 37 G N -1.420 107.433 108.800 0.089 0.000 2.179 37 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 37 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 37 G C 0.021 174.981 174.900 0.100 0.000 0.977 37 G CA 0.940 46.112 45.100 0.120 0.000 0.641 37 G HN 0.525 nan 8.290 nan 0.000 0.533 38 K N 0.083 120.528 120.400 0.075 0.000 2.316 38 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 38 K C 0.140 176.777 176.600 0.061 0.000 0.934 38 K CA -0.922 55.398 56.287 0.055 0.000 0.802 38 K CB 2.847 35.361 32.500 0.024 0.000 1.171 38 K HN 0.010 nan 8.250 nan 0.000 0.426 39 V N 3.873 123.823 119.914 0.060 0.000 2.529 39 V HA -0.036 4.083 4.120 -0.000 0.000 0.292 39 V C 1.161 177.268 176.094 0.020 0.000 1.028 39 V CA 0.511 62.845 62.300 0.058 0.000 1.074 39 V CB 0.558 32.417 31.823 0.059 0.000 0.958 39 V HN 0.838 nan 8.190 nan 0.000 0.481 40 K N 2.071 122.480 120.400 0.014 0.000 2.367 40 K HA 0.321 4.641 4.320 -0.000 0.000 0.195 40 K C 0.085 176.645 176.600 -0.066 0.000 1.060 40 K CA -0.058 56.218 56.287 -0.018 0.000 1.022 40 K CB 0.793 33.289 32.500 -0.006 0.000 0.894 40 K HN 0.556 nan 8.250 nan 0.000 0.540 41 D N -0.319 120.036 120.400 -0.076 0.000 2.655 41 D HA 0.595 5.235 4.640 -0.000 0.000 0.229 41 D C -1.831 174.303 176.300 -0.276 0.000 1.229 41 D CA -0.436 53.410 54.000 -0.257 0.000 0.807 41 D CB 2.515 43.144 40.800 -0.285 0.000 1.514 41 D HN 0.222 nan 8.370 nan 0.000 0.444 42 A N 1.427 123.894 122.820 -0.589 0.000 2.587 42 A HA 0.797 5.117 4.320 -0.000 0.000 0.293 42 A C -1.768 175.463 177.584 -0.589 0.000 1.087 42 A CA -0.770 51.074 52.037 -0.322 0.000 0.692 42 A CB 1.830 20.743 19.000 -0.145 0.000 1.291 42 A HN 0.384 nan 8.150 nan 0.000 0.407 43 W N 0.495 121.706 121.300 -0.148 0.000 3.259 43 W HA 0.495 5.155 4.660 -0.000 0.000 0.331 43 W C -0.344 176.139 176.519 -0.059 0.000 1.144 43 W CA -0.475 56.726 57.345 -0.240 0.000 1.227 43 W CB 2.368 31.510 29.460 -0.531 0.000 1.371 43 W HN 0.704 nan 8.180 nan 0.000 0.491 44 S N 2.213 118.081 115.700 0.280 0.000 2.461 44 S HA 0.335 4.805 4.470 -0.000 0.000 0.322 44 S C -0.500 174.304 174.600 0.340 0.000 1.063 44 S CA -0.058 58.287 58.200 0.241 0.000 1.120 44 S CB 0.765 64.043 63.200 0.131 0.000 0.968 44 S HN 0.327 nan 8.310 nan 0.000 0.467 45 S N 4.350 120.233 115.700 0.305 0.000 2.520 45 S HA 0.483 4.953 4.470 -0.000 0.000 0.324 45 S C -0.302 174.483 174.600 0.308 0.000 1.069 45 S CA -0.584 57.802 58.200 0.310 0.000 1.121 45 S CB 0.388 63.780 63.200 0.321 0.000 0.971 45 S HN 0.659 nan 8.310 nan 0.000 0.463 46 S N 4.314 120.201 115.700 0.312 0.000 2.548 46 S HA 0.248 4.718 4.470 -0.000 0.000 0.277 46 S C 0.781 175.759 174.600 0.630 0.000 1.315 46 S CA -0.621 57.823 58.200 0.406 0.000 1.050 46 S CB 1.093 64.521 63.200 0.380 0.000 0.918 46 S HN 0.753 nan 8.310 nan 0.000 0.497 47 Q N 0.833 120.964 119.800 0.552 0.000 2.247 47 Q HA 0.290 4.630 4.340 -0.000 0.000 0.211 47 Q C -0.670 175.575 176.000 0.408 0.000 0.861 47 Q CA -0.010 56.125 55.803 0.554 0.000 0.949 47 Q CB 0.359 29.316 28.738 0.366 0.000 1.115 47 Q HN 0.522 nan 8.270 nan 0.000 0.507 48 L N 0.015 121.433 121.223 0.325 0.000 2.410 48 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 48 L C -1.693 175.086 176.870 -0.152 0.000 0.983 48 L CA -0.908 53.938 54.840 0.010 0.000 0.822 48 L CB 1.702 43.781 42.059 0.034 0.000 1.285 48 L HN -0.107 nan 8.230 nan 0.000 0.409 49 F N 4.527 124.050 119.950 -0.712 0.000 2.507 49 F HA 0.618 5.144 4.527 -0.000 0.000 0.325 49 F C 0.577 176.123 175.800 -0.424 0.000 1.116 49 F CA -0.261 57.297 58.000 -0.737 0.000 0.930 49 F CB 1.785 39.821 39.000 -1.607 0.000 1.146 49 F HN 0.638 nan 8.300 nan 0.000 0.447 50 R N 2.566 122.424 120.500 -1.070 0.000 2.243 50 R HA 0.310 4.650 4.340 -0.000 0.000 0.193 50 R C 0.458 176.223 176.300 -0.892 0.000 0.933 50 R CA 0.297 55.971 56.100 -0.710 0.000 1.105 50 R CB 0.479 30.563 30.300 -0.360 0.000 1.169 50 R HN 0.927 nan 8.270 nan 0.000 0.599 51 G N 2.007 110.034 108.800 -1.289 0.000 2.341 51 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.278 51 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.278 51 G C 0.428 175.199 174.900 -0.215 0.000 1.111 51 G CA -0.101 44.584 45.100 -0.691 0.000 0.982 51 G HN 0.164 nan 8.290 nan 0.000 0.502 52 L N -0.883 120.248 121.223 -0.152 0.000 2.191 52 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 52 L C 2.672 179.504 176.870 -0.063 0.000 1.103 52 L CA 1.921 56.714 54.840 -0.078 0.000 0.769 52 L CB -0.258 41.767 42.059 -0.056 0.000 0.908 52 L HN 0.533 nan 8.230 nan 0.000 0.438 53 E N 0.302 120.521 120.200 0.032 0.000 2.112 53 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 53 E C 2.250 178.878 176.600 0.047 0.000 0.979 53 E CA 0.852 57.296 56.400 0.073 0.000 0.814 53 E CB 0.038 29.839 29.700 0.169 0.000 0.762 53 E HN 0.472 nan 8.360 nan 0.000 0.460 54 I N 0.784 121.392 120.570 0.063 0.000 2.394 54 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 54 I C 2.128 178.234 176.117 -0.018 0.000 1.136 54 I CA 0.984 62.318 61.300 0.058 0.000 1.425 54 I CB -0.165 37.905 38.000 0.118 0.000 1.079 54 I HN 0.110 nan 8.210 nan 0.000 0.425 55 I N 0.408 120.934 120.570 -0.074 0.000 2.439 55 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 55 I C 2.256 178.191 176.117 -0.302 0.000 1.139 55 I CA 1.084 62.291 61.300 -0.154 0.000 1.438 55 I CB -0.092 37.827 38.000 -0.136 0.000 1.085 55 I HN 0.186 nan 8.210 nan 0.000 0.427 56 L N 0.601 121.636 121.223 -0.314 0.000 2.376 56 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 56 L C 1.332 178.080 176.870 -0.204 0.000 1.133 56 L CA 0.414 55.018 54.840 -0.394 0.000 0.816 56 L CB -0.319 41.504 42.059 -0.393 0.000 0.933 56 L HN 0.120 nan 8.230 nan 0.000 0.449 57 K N 0.721 121.060 120.400 -0.102 0.000 2.436 57 K HA 0.144 4.463 4.320 -0.000 0.000 0.282 57 K C 0.911 177.485 176.600 -0.043 0.000 1.044 57 K CA 0.854 57.121 56.287 -0.032 0.000 1.028 57 K CB 0.185 32.687 32.500 0.003 0.000 0.919 57 K HN 0.226 nan 8.250 nan 0.000 0.474 58 G N 3.497 112.286 108.800 -0.019 0.000 2.157 58 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.239 58 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.239 58 G C -0.047 174.841 174.900 -0.021 0.000 0.982 58 G CA -0.064 45.029 45.100 -0.011 0.000 0.650 58 G HN 0.628 nan 8.290 nan 0.000 0.527 59 R N -0.239 120.231 120.500 -0.049 0.000 2.705 59 R HA 0.509 4.849 4.340 -0.000 0.000 0.246 59 R C -0.634 175.666 176.300 0.001 0.000 1.142 59 R CA -0.819 55.252 56.100 -0.049 0.000 1.114 59 R CB 0.496 30.704 30.300 -0.152 0.000 1.256 59 R HN 0.125 nan 8.270 nan 0.000 0.536 60 D N 1.178 121.599 120.400 0.034 0.000 2.371 60 D HA 0.062 4.702 4.640 -0.000 0.000 0.256 60 D C -1.683 174.663 176.300 0.077 0.000 1.193 60 D CA -2.059 51.985 54.000 0.074 0.000 0.881 60 D CB 1.276 42.135 40.800 0.098 0.000 1.143 60 D HN 0.092 nan 8.370 nan 0.000 0.473 61 P HA -0.136 nan 4.420 nan 0.000 0.217 61 P C 1.033 178.378 177.300 0.074 0.000 1.148 61 P CA 1.151 64.308 63.100 0.095 0.000 0.828 61 P CB 0.196 31.961 31.700 0.108 0.000 0.783 62 R N -0.851 119.713 120.500 0.106 0.000 2.237 62 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 62 R C 1.240 177.630 176.300 0.150 0.000 1.080 62 R CA 1.022 57.189 56.100 0.112 0.000 0.995 62 R CB -0.499 29.917 30.300 0.193 0.000 0.875 62 R HN 0.244 nan 8.270 nan 0.000 0.462 63 D N 0.284 120.786 120.400 0.170 0.000 2.305 63 D HA 0.040 4.679 4.640 -0.000 0.000 0.206 63 D C 1.702 178.147 176.300 0.242 0.000 0.974 63 D CA 0.684 54.854 54.000 0.282 0.000 0.871 63 D CB 0.021 41.005 40.800 0.308 0.000 0.947 63 D HN 0.151 nan 8.370 nan 0.000 0.516 64 A N 1.678 124.518 122.820 0.034 0.000 1.873 64 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 64 A C 2.156 179.676 177.584 -0.107 0.000 1.193 64 A CA 2.437 54.374 52.037 -0.168 0.000 0.629 64 A CB -0.999 17.780 19.000 -0.368 0.000 0.826 64 A HN 0.408 nan 8.150 nan 0.000 0.447 65 Q N -1.513 118.205 119.800 -0.136 0.000 2.248 65 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 65 Q C 1.692 177.539 176.000 -0.256 0.000 0.984 65 Q CA 1.910 57.586 55.803 -0.211 0.000 0.875 65 Q CB -0.610 27.924 28.738 -0.341 0.000 0.910 65 Q HN 0.797 nan 8.270 nan 0.000 0.433 66 H N -1.160 117.894 119.070 -0.027 0.000 2.482 66 H HA 0.042 4.598 4.556 -0.000 0.000 0.286 66 H C 1.305 176.513 175.328 -0.201 0.000 1.017 66 H CA 0.942 56.919 56.048 -0.117 0.000 1.322 66 H CB -0.011 29.665 29.762 -0.144 0.000 1.426 66 H HN 0.326 nan 8.280 nan 0.000 0.546 67 F N 1.171 121.083 119.950 -0.064 0.000 2.179 67 F HA -0.131 4.396 4.527 -0.000 0.000 0.292 67 F C 2.838 178.537 175.800 -0.168 0.000 1.089 67 F CA 1.582 59.508 58.000 -0.124 0.000 1.295 67 F CB -0.247 38.654 39.000 -0.166 0.000 1.041 67 F HN 0.138 nan 8.300 nan 0.000 0.487 68 T N -2.260 112.295 114.554 0.002 0.000 2.951 68 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 68 T C 1.821 176.490 174.700 -0.051 0.000 1.073 68 T CA 1.149 63.203 62.100 -0.078 0.000 1.134 68 T CB -0.565 68.286 68.868 -0.028 0.000 0.884 68 T HN 0.341 nan 8.240 nan 0.000 0.479 69 Q N 0.672 120.459 119.800 -0.021 0.000 2.181 69 Q HA -0.111 4.229 4.340 -0.000 0.000 0.205 69 Q C 2.043 177.994 176.000 -0.082 0.000 0.980 69 Q CA 1.168 56.973 55.803 0.004 0.000 0.862 69 Q CB -0.077 28.619 28.738 -0.070 0.000 0.905 69 Q HN 0.327 nan 8.270 nan 0.000 0.429 70 R N -0.274 120.107 120.500 -0.199 0.000 2.323 70 R HA 0.103 4.443 4.340 -0.000 0.000 0.198 70 R C 1.720 178.015 176.300 -0.008 0.000 0.988 70 R CA 0.718 56.736 56.100 -0.136 0.000 1.041 70 R CB -0.461 29.748 30.300 -0.151 0.000 0.926 70 R HN 0.359 nan 8.270 nan 0.000 0.476 71 A N -0.569 122.199 122.820 -0.087 0.000 1.978 71 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 71 A C 0.861 178.477 177.584 0.054 0.000 1.170 71 A CA 1.327 53.287 52.037 -0.128 0.000 0.636 71 A CB -0.145 18.515 19.000 -0.568 0.000 0.810 71 A HN 0.400 nan 8.150 nan 0.000 0.448 72 C N -3.089 116.324 119.300 0.189 0.000 2.931 72 C HA 0.596 5.056 4.460 -0.000 0.000 0.370 72 C C 1.285 176.470 174.990 0.325 0.000 1.071 72 C CA -0.232 58.944 59.018 0.264 0.000 1.266 72 C CB 0.967 28.891 27.740 0.307 0.000 1.691 72 C HN 0.521 nan 8.230 nan 0.000 0.511 73 G N 2.776 111.696 108.800 0.200 0.000 2.986 73 G HA2 0.197 4.157 3.960 -0.000 0.000 0.213 73 G HA3 0.197 4.157 3.960 -0.000 0.000 0.213 73 G C 0.948 175.854 174.900 0.009 0.000 1.156 73 G CA 0.989 46.093 45.100 0.007 0.000 0.763 73 G HN 0.686 nan 8.290 nan 0.000 0.547 74 V N 1.140 121.110 119.914 0.093 0.000 2.341 74 V HA -0.068 4.052 4.120 -0.000 0.000 0.240 74 V C 2.384 178.558 176.094 0.133 0.000 1.035 74 V CA 1.377 63.744 62.300 0.111 0.000 1.033 74 V CB -0.458 31.441 31.823 0.125 0.000 0.678 74 V HN 0.572 nan 8.190 nan 0.000 0.464 75 C N 1.473 120.862 119.300 0.148 0.000 3.093 75 C HA 0.370 4.830 4.460 -0.000 0.000 0.515 75 C C 1.170 176.267 174.990 0.179 0.000 1.253 75 C CA -0.887 58.215 59.018 0.139 0.000 1.476 75 C CB -2.464 25.341 27.740 0.108 0.000 1.873 75 C HN 0.454 nan 8.230 nan 0.000 0.632 76 T N -0.357 114.306 114.554 0.182 0.000 2.734 76 T HA 0.202 4.552 4.350 -0.000 0.000 0.314 76 T C 0.534 175.428 174.700 0.323 0.000 1.057 76 T CA 1.469 63.725 62.100 0.259 0.000 1.047 76 T CB 0.144 69.100 68.868 0.147 0.000 0.991 76 T HN 1.394 nan 8.240 nan 0.000 0.540 77 Y N 0.931 121.349 120.300 0.197 0.000 2.884 77 Y HA -0.380 4.170 4.550 -0.000 0.000 0.483 77 Y C 1.598 177.542 175.900 0.074 0.000 1.209 77 Y CA 3.279 61.467 58.100 0.147 0.000 2.681 77 Y CB -2.156 36.395 38.460 0.150 0.000 0.894 77 Y HN 0.482 nan 8.280 nan 0.000 0.529 78 V N -1.091 118.723 119.914 -0.168 0.000 2.392 78 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 78 V C 2.258 178.082 176.094 -0.450 0.000 1.059 78 V CA 2.593 64.654 62.300 -0.398 0.000 1.051 78 V CB -0.922 30.747 31.823 -0.256 0.000 0.658 78 V HN 0.673 nan 8.190 nan 0.000 0.455 79 H N 0.945 119.922 119.070 -0.155 0.000 2.363 79 H HA 0.164 4.720 4.556 -0.000 0.000 0.301 79 H C 2.560 177.789 175.328 -0.165 0.000 1.074 79 H CA 1.810 57.791 56.048 -0.113 0.000 1.354 79 H CB -0.348 29.473 29.762 0.099 0.000 1.397 79 H HN 0.591 nan 8.280 nan 0.000 0.516 80 A N 1.304 124.085 122.820 -0.065 0.000 1.933 80 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 80 A C 2.488 179.902 177.584 -0.283 0.000 1.175 80 A CA 1.287 53.236 52.037 -0.147 0.000 0.628 80 A CB -0.704 18.236 19.000 -0.100 0.000 0.814 80 A HN 0.289 nan 8.150 nan 0.000 0.444 81 L N -0.296 120.630 121.223 -0.496 0.000 2.046 81 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 81 L C 2.602 179.232 176.870 -0.401 0.000 1.077 81 L CA 2.244 56.766 54.840 -0.529 0.000 0.747 81 L CB -0.839 40.722 42.059 -0.830 0.000 0.896 81 L HN 0.321 nan 8.230 nan 0.000 0.432 82 A N -1.542 121.002 122.820 -0.459 0.000 1.873 82 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 82 A C 2.399 179.775 177.584 -0.347 0.000 1.186 82 A CA 1.789 53.504 52.037 -0.536 0.000 0.616 82 A CB -1.001 17.450 19.000 -0.915 0.000 0.823 82 A HN 0.499 nan 8.150 nan 0.000 0.442 83 S N 0.147 115.775 115.700 -0.119 0.000 2.359 83 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 83 S C 2.339 176.939 174.600 -0.000 0.000 1.035 83 S CA 1.617 59.955 58.200 0.230 0.000 1.018 83 S CB -0.311 63.033 63.200 0.240 0.000 0.876 83 S HN 0.643 nan 8.310 nan 0.000 0.448 84 S N 1.016 116.633 115.700 -0.138 0.000 2.368 84 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 84 S C 1.915 176.397 174.600 -0.196 0.000 1.030 84 S CA 0.938 59.024 58.200 -0.190 0.000 0.999 84 S CB -0.185 62.872 63.200 -0.239 0.000 0.844 84 S HN 0.420 nan 8.310 nan 0.000 0.459 85 R N 0.006 120.377 120.500 -0.215 0.000 2.092 85 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 85 R C 2.674 178.850 176.300 -0.205 0.000 1.119 85 R CA 1.176 57.143 56.100 -0.223 0.000 0.970 85 R CB -0.780 29.354 30.300 -0.276 0.000 0.864 85 R HN 0.462 nan 8.270 nan 0.000 0.440 86 C N 0.243 119.434 119.300 -0.181 0.000 2.418 86 C HA -0.123 4.337 4.460 -0.000 0.000 0.280 86 C C 2.603 177.528 174.990 -0.108 0.000 1.223 86 C CA 1.010 59.936 59.018 -0.153 0.000 1.736 86 C CB -0.788 26.917 27.740 -0.058 0.000 2.056 86 C HN 0.304 nan 8.230 nan 0.000 0.459 87 V N 1.377 121.247 119.914 -0.074 0.000 2.343 87 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 87 V C 2.259 178.243 176.094 -0.184 0.000 1.051 87 V CA 2.483 64.724 62.300 -0.099 0.000 1.036 87 V CB -0.858 30.898 31.823 -0.111 0.000 0.654 87 V HN 0.532 nan 8.190 nan 0.000 0.451 88 D N 0.065 120.333 120.400 -0.220 0.000 2.149 88 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 88 D C 1.944 178.158 176.300 -0.144 0.000 1.001 88 D CA 1.888 55.754 54.000 -0.224 0.000 0.849 88 D CB -0.358 40.322 40.800 -0.199 0.000 0.939 88 D HN 0.505 nan 8.370 nan 0.000 0.449 89 D N -0.206 120.120 120.400 -0.123 0.000 2.144 89 D HA -0.045 4.594 4.640 -0.000 0.000 0.200 89 D C 1.879 178.149 176.300 -0.050 0.000 0.978 89 D CA 1.410 55.359 54.000 -0.085 0.000 0.833 89 D CB -0.100 40.640 40.800 -0.100 0.000 0.961 89 D HN 0.117 nan 8.370 nan 0.000 0.470 90 A N -0.032 122.758 122.820 -0.050 0.000 1.969 90 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 90 A C 2.296 179.880 177.584 0.001 0.000 1.169 90 A CA 1.727 53.755 52.037 -0.016 0.000 0.635 90 A CB -0.600 18.398 19.000 -0.003 0.000 0.810 90 A HN 0.326 nan 8.150 nan 0.000 0.445 91 V N -4.511 115.394 119.914 -0.015 0.000 3.608 91 V HA 0.245 4.365 4.120 -0.000 0.000 0.269 91 V C 0.597 176.725 176.094 0.057 0.000 1.245 91 V CA 0.742 63.073 62.300 0.052 0.000 1.138 91 V CB -0.826 31.052 31.823 0.092 0.000 0.841 91 V HN 0.480 nan 8.190 nan 0.000 0.451 92 K N -0.481 119.926 120.400 0.011 0.000 3.200 92 K HA -0.122 4.198 4.320 -0.000 0.000 0.272 92 K C -0.253 176.365 176.600 0.029 0.000 1.150 92 K CA 0.734 57.030 56.287 0.016 0.000 0.801 92 K CB -1.716 30.802 32.500 0.030 0.000 1.269 92 K HN 0.538 nan 8.250 nan 0.000 0.500 93 V N 0.710 120.627 119.914 0.007 0.000 2.483 93 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 93 V C -0.280 175.808 176.094 -0.011 0.000 1.035 93 V CA -0.259 62.056 62.300 0.024 0.000 0.896 93 V CB 1.905 33.749 31.823 0.035 0.000 0.986 93 V HN 0.287 nan 8.190 nan 0.000 0.447 94 S N 7.381 123.087 115.700 0.010 0.000 2.423 94 S HA 0.462 4.932 4.470 -0.000 0.000 0.317 94 S C -0.090 174.511 174.600 0.001 0.000 1.065 94 S CA -0.844 57.356 58.200 -0.002 0.000 1.111 94 S CB -0.013 63.193 63.200 0.009 0.000 0.968 94 S HN 0.791 nan 8.310 nan 0.000 0.474 95 I N 3.118 123.676 120.570 -0.020 0.000 2.892 95 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 95 I C -2.396 173.720 176.117 -0.003 0.000 1.205 95 I CA -1.739 59.550 61.300 -0.019 0.000 1.409 95 I CB -0.219 37.753 38.000 -0.047 0.000 1.367 95 I HN 0.315 nan 8.210 nan 0.000 0.597 96 P HA 0.140 nan 4.420 nan 0.000 0.272 96 P C 0.358 177.661 177.300 0.006 0.000 1.223 96 P CA -0.209 62.901 63.100 0.015 0.000 0.784 96 P CB 1.057 32.773 31.700 0.026 0.000 0.923 97 A N 2.628 125.455 122.820 0.012 0.000 1.917 97 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 97 A C 1.930 179.516 177.584 0.003 0.000 1.182 97 A CA 1.946 53.987 52.037 0.008 0.000 0.633 97 A CB -1.333 17.677 19.000 0.016 0.000 0.819 97 A HN 0.560 nan 8.150 nan 0.000 0.448 98 N N 0.297 119.001 118.700 0.008 0.000 2.149 98 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 98 N C 1.844 177.348 175.510 -0.011 0.000 1.019 98 N CA 1.600 54.650 53.050 0.001 0.000 0.857 98 N CB -0.550 37.941 38.487 0.007 0.000 0.997 98 N HN 0.526 nan 8.380 nan 0.000 0.426 99 A N 1.265 124.077 122.820 -0.014 0.000 1.929 99 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 99 A C 2.275 179.855 177.584 -0.008 0.000 1.176 99 A CA 1.137 53.164 52.037 -0.016 0.000 0.628 99 A CB -0.421 18.559 19.000 -0.034 0.000 0.816 99 A HN 0.262 nan 8.150 nan 0.000 0.444 100 R N -0.594 119.896 120.500 -0.017 0.000 2.073 100 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 100 R C 2.095 178.373 176.300 -0.036 0.000 1.134 100 R CA 2.003 58.088 56.100 -0.025 0.000 0.952 100 R CB -0.369 29.916 30.300 -0.026 0.000 0.850 100 R HN 0.529 nan 8.270 nan 0.000 0.433 101 M N 0.057 119.636 119.600 -0.036 0.000 2.086 101 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 101 M C 2.561 178.831 176.300 -0.051 0.000 1.067 101 M CA 1.903 57.169 55.300 -0.056 0.000 1.116 101 M CB -0.268 32.316 32.600 -0.026 0.000 1.348 101 M HN 0.282 nan 8.290 nan 0.000 0.407 102 M N -0.028 119.561 119.600 -0.019 0.000 2.132 102 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 102 M C 2.156 178.502 176.300 0.078 0.000 1.065 102 M CA 1.733 57.025 55.300 -0.012 0.000 1.122 102 M CB -0.044 32.569 32.600 0.022 0.000 1.365 102 M HN 0.089 nan 8.290 nan 0.000 0.411 103 R N -0.067 120.526 120.500 0.154 0.000 2.120 103 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 103 R C 1.607 178.021 176.300 0.189 0.000 1.123 103 R CA 1.507 57.768 56.100 0.268 0.000 0.975 103 R CB -0.378 30.013 30.300 0.151 0.000 0.866 103 R HN 0.454 nan 8.270 nan 0.000 0.446 104 N N 0.373 119.090 118.700 0.030 0.000 2.290 104 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 104 N C 1.706 177.196 175.510 -0.033 0.000 1.016 104 N CA 0.758 53.780 53.050 -0.046 0.000 0.871 104 N CB -0.043 38.334 38.487 -0.183 0.000 0.987 104 N HN 0.130 nan 8.380 nan 0.000 0.431 105 L N 0.210 121.398 121.223 -0.058 0.000 2.093 105 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 105 L C 1.850 178.759 176.870 0.065 0.000 1.085 105 L CA 0.693 55.546 54.840 0.022 0.000 0.755 105 L CB -0.170 41.893 42.059 0.008 0.000 0.904 105 L HN -0.006 nan 8.230 nan 0.000 0.435 106 V N -0.707 119.175 119.914 -0.053 0.000 2.515 106 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 106 V C 2.302 178.375 176.094 -0.035 0.000 1.058 106 V CA 1.496 63.671 62.300 -0.208 0.000 1.064 106 V CB -0.292 31.168 31.823 -0.605 0.000 0.675 106 V HN 0.432 nan 8.190 nan 0.000 0.461 107 M N 1.057 120.781 119.600 0.206 0.000 2.200 107 M HA 0.023 4.503 4.480 -0.000 0.000 0.265 107 M C 2.053 178.550 176.300 0.328 0.000 1.066 107 M CA 2.033 57.541 55.300 0.347 0.000 1.127 107 M CB -0.702 32.005 32.600 0.178 0.000 1.379 107 M HN 0.220 nan 8.290 nan 0.000 0.420 108 A N -0.904 122.097 122.820 0.302 0.000 1.877 108 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 108 A C 2.248 179.978 177.584 0.245 0.000 1.186 108 A CA 2.258 54.442 52.037 0.245 0.000 0.620 108 A CB -1.256 17.839 19.000 0.158 0.000 0.822 108 A HN 0.580 nan 8.150 nan 0.000 0.443 109 S N -0.646 115.179 115.700 0.208 0.000 2.400 109 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 109 S C 2.079 176.798 174.600 0.198 0.000 1.025 109 S CA 1.690 59.993 58.200 0.172 0.000 0.993 109 S CB -0.240 63.048 63.200 0.147 0.000 0.808 109 S HN 0.708 nan 8.310 nan 0.000 0.478 110 Q N 0.176 120.118 119.800 0.236 0.000 2.137 110 Q HA -0.022 4.318 4.340 -0.000 0.000 0.198 110 Q C 1.557 177.718 176.000 0.267 0.000 0.960 110 Q CA 1.410 57.365 55.803 0.253 0.000 0.847 110 Q CB -0.527 28.388 28.738 0.295 0.000 0.915 110 Q HN 0.532 nan 8.270 nan 0.000 0.448 111 Y N 0.318 120.665 120.300 0.078 0.000 2.165 111 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 111 Y C 1.970 177.832 175.900 -0.063 0.000 1.155 111 Y CA 1.404 59.442 58.100 -0.104 0.000 1.164 111 Y CB -0.323 38.188 38.460 0.085 0.000 0.978 111 Y HN 0.116 nan 8.280 nan 0.000 0.513 112 L N -1.283 120.110 121.223 0.283 0.000 1.994 112 L HA -0.285 4.055 4.340 -0.000 0.000 0.208 112 L C 2.615 179.622 176.870 0.228 0.000 1.071 112 L CA 1.962 56.955 54.840 0.255 0.000 0.745 112 L CB -0.923 41.262 42.059 0.209 0.000 0.892 112 L HN 0.360 nan 8.230 nan 0.000 0.431 113 H N -0.020 119.129 119.070 0.131 0.000 2.353 113 H HA -0.212 4.344 4.556 -0.000 0.000 0.300 113 H C 1.842 177.245 175.328 0.124 0.000 1.090 113 H CA 2.041 58.156 56.048 0.112 0.000 1.327 113 H CB 0.119 29.930 29.762 0.082 0.000 1.383 113 H HN 0.312 nan 8.280 nan 0.000 0.508 114 D N -0.234 120.291 120.400 0.210 0.000 2.084 114 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 114 D C 2.088 178.509 176.300 0.201 0.000 0.985 114 D CA 0.936 55.034 54.000 0.164 0.000 0.826 114 D CB -0.210 40.629 40.800 0.066 0.000 0.978 114 D HN 0.443 nan 8.370 nan 0.000 0.456 115 H N 0.159 119.323 119.070 0.156 0.000 2.423 115 H HA 0.026 4.582 4.556 -0.000 0.000 0.297 115 H C 2.267 177.643 175.328 0.080 0.000 1.075 115 H CA 0.352 56.511 56.048 0.186 0.000 1.342 115 H CB -0.387 29.542 29.762 0.278 0.000 1.395 115 H HN 0.197 nan 8.280 nan 0.000 0.530 116 L N -0.499 120.811 121.223 0.146 0.000 2.027 116 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 116 L C 2.390 179.268 176.870 0.013 0.000 1.074 116 L CA 0.695 55.523 54.840 -0.019 0.000 0.745 116 L CB -0.210 41.911 42.059 0.102 0.000 0.898 116 L HN 0.088 nan 8.230 nan 0.000 0.433 117 V N -0.827 119.100 119.914 0.023 0.000 2.427 117 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 117 V C 2.430 178.584 176.094 0.101 0.000 1.051 117 V CA 1.782 64.144 62.300 0.103 0.000 1.048 117 V CB -0.825 31.020 31.823 0.038 0.000 0.666 117 V HN 0.549 nan 8.190 nan 0.000 0.456 118 H N -0.851 118.255 119.070 0.059 0.000 2.326 118 H HA -0.211 4.345 4.556 -0.000 0.000 0.301 118 H C 2.304 177.661 175.328 0.049 0.000 1.081 118 H CA 2.318 58.409 56.048 0.072 0.000 1.334 118 H CB -0.128 29.711 29.762 0.129 0.000 1.385 118 H HN 0.417 nan 8.280 nan 0.000 0.504 119 F N 0.836 120.663 119.950 -0.205 0.000 2.075 119 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 119 F C 1.903 177.452 175.800 -0.417 0.000 1.113 119 F CA 1.692 59.481 58.000 -0.353 0.000 1.218 119 F CB -0.830 37.813 39.000 -0.594 0.000 0.984 119 F HN 0.113 nan 8.300 nan 0.000 0.472 120 Y N -0.827 119.235 120.300 -0.397 0.000 2.153 120 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 120 Y C 2.564 178.209 175.900 -0.425 0.000 1.119 120 Y CA 2.070 59.852 58.100 -0.530 0.000 1.116 120 Y CB -0.728 37.319 38.460 -0.689 0.000 1.004 120 Y HN 0.104 nan 8.280 nan 0.000 0.501 121 H N -1.325 117.727 119.070 -0.031 0.000 2.544 121 H HA 0.118 4.673 4.556 -0.000 0.000 0.269 121 H C 1.507 176.817 175.328 -0.029 0.000 0.970 121 H CA 0.794 56.801 56.048 -0.069 0.000 1.219 121 H CB 0.227 29.877 29.762 -0.187 0.000 1.421 121 H HN 0.246 nan 8.280 nan 0.000 0.555 122 L N -1.611 119.565 121.223 -0.078 0.000 2.445 122 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 122 L C 1.978 178.614 176.870 -0.390 0.000 1.053 122 L CA 0.545 55.251 54.840 -0.224 0.000 0.841 122 L CB -0.018 41.925 42.059 -0.194 0.000 1.074 122 L HN 0.319 nan 8.230 nan 0.000 0.479 123 H N -0.216 118.526 119.070 -0.547 0.000 2.418 123 H HA 0.110 4.666 4.556 -0.000 0.000 0.300 123 H C 2.278 177.476 175.328 -0.217 0.000 1.041 123 H CA 0.730 56.530 56.048 -0.414 0.000 1.364 123 H CB 0.564 30.087 29.762 -0.398 0.000 1.439 123 H HN 0.251 nan 8.280 nan 0.000 0.540 124 A N 1.227 123.905 122.820 -0.236 0.000 1.948 124 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 124 A C 2.194 179.764 177.584 -0.024 0.000 1.177 124 A CA 1.114 53.001 52.037 -0.250 0.000 0.636 124 A CB -0.840 17.943 19.000 -0.361 0.000 0.815 124 A HN 0.435 nan 8.150 nan 0.000 0.449 125 L N -0.427 120.821 121.223 0.041 0.000 2.549 125 L HA -0.153 4.187 4.340 -0.000 0.000 0.230 125 L C 1.215 178.193 176.870 0.180 0.000 1.162 125 L CA 0.885 55.812 54.840 0.146 0.000 0.834 125 L CB -0.531 41.675 42.059 0.245 0.000 0.947 125 L HN 0.342 nan 8.230 nan 0.000 0.452 126 D N -1.177 119.179 120.400 -0.074 0.000 2.271 126 D HA -0.101 4.539 4.640 -0.000 0.000 0.206 126 D C 1.625 177.389 176.300 -0.893 0.000 0.967 126 D CA 1.021 54.751 54.000 -0.450 0.000 0.867 126 D CB 0.088 40.442 40.800 -0.743 0.000 0.960 126 D HN 0.371 nan 8.370 nan 0.000 0.509 127 W N 0.134 121.212 121.300 -0.370 0.000 2.901 127 W HA 0.255 4.915 4.660 -0.000 0.000 0.281 127 W C 0.139 176.622 176.519 -0.060 0.000 1.167 127 W CA -0.162 56.900 57.345 -0.472 0.000 1.506 127 W CB 0.418 29.534 29.460 -0.573 0.000 0.985 127 W HN -0.365 nan 8.180 nan 0.000 0.590 128 V N 2.439 122.450 119.914 0.161 0.000 2.347 128 V HA 0.128 4.248 4.120 -0.000 0.000 0.280 128 V C -0.439 175.483 176.094 -0.286 0.000 1.021 128 V CA -0.666 61.639 62.300 0.007 0.000 0.847 128 V CB 1.215 32.988 31.823 -0.084 0.000 0.990 128 V HN -0.137 nan 8.190 nan 0.000 0.444 129 D N 4.478 124.647 120.400 -0.385 0.000 2.402 129 D HA 0.141 4.780 4.640 -0.000 0.000 0.235 129 D C 0.985 176.755 176.300 -0.882 0.000 1.226 129 D CA 0.055 53.480 54.000 -0.958 0.000 0.918 129 D CB 1.514 42.014 40.800 -0.500 0.000 1.043 129 D HN 0.253 nan 8.370 nan 0.000 0.506 130 V N 3.407 122.565 119.914 -1.259 0.000 2.332 130 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 130 V C 2.599 178.405 176.094 -0.480 0.000 1.055 130 V CA 2.407 64.261 62.300 -0.743 0.000 1.038 130 V CB -0.914 30.402 31.823 -0.845 0.000 0.651 130 V HN 0.722 nan 8.190 nan 0.000 0.450 131 T N -0.995 113.344 114.554 -0.359 0.000 2.881 131 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 131 T C 1.850 176.467 174.700 -0.139 0.000 1.068 131 T CA 1.286 63.298 62.100 -0.145 0.000 1.131 131 T CB -0.436 68.447 68.868 0.026 0.000 0.871 131 T HN 0.479 nan 8.240 nan 0.000 0.479 132 A N 1.495 124.204 122.820 -0.185 0.000 2.067 132 A HA 0.484 4.804 4.320 -0.000 0.000 0.219 132 A C 2.722 180.228 177.584 -0.131 0.000 1.158 132 A CA 1.248 53.205 52.037 -0.134 0.000 0.661 132 A CB -1.142 17.777 19.000 -0.136 0.000 0.801 132 A HN 0.697 nan 8.150 nan 0.000 0.452 133 A N 0.092 122.809 122.820 -0.171 0.000 2.024 133 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 133 A C 1.966 179.491 177.584 -0.099 0.000 1.164 133 A CA 1.467 53.418 52.037 -0.143 0.000 0.643 133 A CB -0.573 18.323 19.000 -0.173 0.000 0.806 133 A HN 0.511 nan 8.150 nan 0.000 0.451 134 L N -1.355 119.814 121.223 -0.090 0.000 2.362 134 L HA -0.112 4.228 4.340 -0.000 0.000 0.219 134 L C 2.100 178.945 176.870 -0.042 0.000 1.134 134 L CA 1.137 55.943 54.840 -0.056 0.000 0.807 134 L CB -0.248 41.785 42.059 -0.043 0.000 0.927 134 L HN 0.351 nan 8.230 nan 0.000 0.447 135 K N 0.170 120.542 120.400 -0.047 0.000 2.361 135 K HA 0.191 4.511 4.320 -0.000 0.000 0.196 135 K C 0.931 177.511 176.600 -0.034 0.000 1.039 135 K CA 0.037 56.303 56.287 -0.035 0.000 1.001 135 K CB 0.233 32.714 32.500 -0.033 0.000 0.795 135 K HN 0.173 nan 8.250 nan 0.000 0.495 136 A N 1.928 124.722 122.820 -0.044 0.000 2.407 136 A HA 0.016 4.336 4.320 -0.000 0.000 0.248 136 A C -0.369 177.197 177.584 -0.030 0.000 1.082 136 A CA -0.278 51.735 52.037 -0.040 0.000 0.785 136 A CB 0.258 19.227 19.000 -0.053 0.000 1.020 136 A HN 0.144 nan 8.150 nan 0.000 0.489 137 D N 2.220 122.606 120.400 -0.023 0.000 2.280 137 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 137 D C -1.730 174.559 176.300 -0.017 0.000 1.129 137 D CA -1.617 52.373 54.000 -0.017 0.000 0.848 137 D CB 1.420 42.214 40.800 -0.011 0.000 1.107 137 D HN 0.112 nan 8.370 nan 0.000 0.471 138 P HA -0.142 nan 4.420 nan 0.000 0.215 138 P C 0.990 178.285 177.300 -0.009 0.000 1.157 138 P CA 0.958 64.049 63.100 -0.015 0.000 0.874 138 P CB 0.359 32.052 31.700 -0.012 0.000 0.790 139 N N -0.281 118.416 118.700 -0.006 0.000 2.069 139 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 139 N C 1.524 177.033 175.510 -0.001 0.000 1.031 139 N CA 1.339 54.388 53.050 -0.002 0.000 0.852 139 N CB -0.624 37.862 38.487 -0.001 0.000 1.018 139 N HN 0.249 nan 8.380 nan 0.000 0.423 140 K N 0.427 120.825 120.400 -0.003 0.000 2.097 140 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 140 K C 2.002 178.602 176.600 -0.001 0.000 1.050 140 K CA 1.078 57.364 56.287 -0.001 0.000 0.938 140 K CB -0.071 32.428 32.500 -0.002 0.000 0.718 140 K HN 0.149 nan 8.250 nan 0.000 0.442 141 A N 1.425 124.240 122.820 -0.008 0.000 1.897 141 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 141 A C 2.359 179.941 177.584 -0.003 0.000 1.181 141 A CA 1.615 53.645 52.037 -0.012 0.000 0.620 141 A CB -0.601 18.382 19.000 -0.028 0.000 0.821 141 A HN 0.305 nan 8.150 nan 0.000 0.443 142 A N 0.119 122.939 122.820 -0.001 0.000 1.877 142 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 142 A C 2.104 179.695 177.584 0.012 0.000 1.186 142 A CA 1.903 53.945 52.037 0.008 0.000 0.620 142 A CB -0.487 18.517 19.000 0.007 0.000 0.822 142 A HN 0.536 nan 8.150 nan 0.000 0.443 143 K N -0.669 119.736 120.400 0.010 0.000 2.097 143 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 143 K C 1.972 178.582 176.600 0.016 0.000 1.049 143 K CA 1.331 57.625 56.287 0.011 0.000 0.933 143 K CB -0.352 32.153 32.500 0.009 0.000 0.717 143 K HN 0.522 nan 8.250 nan 0.000 0.442 144 L N 0.489 121.723 121.223 0.017 0.000 2.056 144 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 144 L C 2.337 179.226 176.870 0.032 0.000 1.078 144 L CA 1.319 56.175 54.840 0.027 0.000 0.749 144 L CB -0.270 41.806 42.059 0.029 0.000 0.901 144 L HN 0.153 nan 8.230 nan 0.000 0.433 145 A N -0.302 122.536 122.820 0.031 0.000 1.898 145 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 145 A C 2.284 179.892 177.584 0.041 0.000 1.181 145 A CA 1.371 53.435 52.037 0.044 0.000 0.620 145 A CB -0.868 18.161 19.000 0.050 0.000 0.819 145 A HN 0.525 nan 8.150 nan 0.000 0.442 146 A N -0.015 122.823 122.820 0.030 0.000 2.239 146 A HA 0.144 4.464 4.320 -0.000 0.000 0.209 146 A C 1.986 179.579 177.584 0.015 0.000 1.171 146 A CA 1.563 53.613 52.037 0.022 0.000 0.768 146 A CB -0.563 18.448 19.000 0.018 0.000 0.790 146 A HN 0.955 nan 8.150 nan 0.000 0.478 147 S N -1.273 114.437 115.700 0.017 0.000 2.578 147 S HA 0.313 4.783 4.470 -0.000 0.000 0.231 147 S C 0.886 175.491 174.600 0.009 0.000 0.994 147 S CA 0.371 58.577 58.200 0.011 0.000 0.956 147 S CB -0.369 62.838 63.200 0.012 0.000 0.870 147 S HN 0.967 nan 8.310 nan 0.000 0.494 148 I N -2.823 117.755 120.570 0.013 0.000 5.183 148 I HA 0.674 4.844 4.170 -0.000 0.000 0.343 148 I C 0.123 176.242 176.117 0.003 0.000 1.230 148 I CA -0.118 61.187 61.300 0.007 0.000 1.473 148 I CB 0.393 38.404 38.000 0.018 0.000 1.569 148 I HN 0.193 nan 8.210 nan 0.000 0.544 149 A N 1.842 124.671 122.820 0.016 0.000 2.330 149 A HA 0.931 5.251 4.320 -0.000 0.000 0.329 149 A C -2.617 174.969 177.584 0.002 0.000 1.135 149 A CA -1.600 50.443 52.037 0.010 0.000 0.817 149 A CB -0.183 18.842 19.000 0.041 0.000 1.269 149 A HN 0.097 nan 8.150 nan 0.000 0.469 150 P HA 0.229 nan 4.420 nan 0.000 0.265 150 P C -0.166 177.132 177.300 -0.003 0.000 1.187 150 P CA 0.382 63.472 63.100 -0.017 0.000 0.766 150 P CB 0.399 32.079 31.700 -0.033 0.000 0.820 151 A N 4.066 126.885 122.820 -0.002 0.000 2.477 151 A HA 0.437 4.757 4.320 -0.000 0.000 0.246 151 A C 0.494 178.083 177.584 0.008 0.000 1.078 151 A CA 0.178 52.219 52.037 0.006 0.000 0.770 151 A CB -0.221 18.781 19.000 0.003 0.000 1.011 151 A HN 0.709 nan 8.150 nan 0.000 0.494 152 R N 2.054 122.566 120.500 0.020 0.000 2.644 152 R HA 0.380 4.720 4.340 -0.000 0.000 0.257 152 R C -2.943 173.377 176.300 0.033 0.000 1.082 152 R CA -1.296 54.818 56.100 0.023 0.000 0.927 152 R CB 0.743 31.056 30.300 0.023 0.000 1.258 152 R HN 0.348 nan 8.270 nan 0.000 0.459 153 P HA -0.073 nan 4.420 nan 0.000 0.225 153 P C 1.140 178.463 177.300 0.038 0.000 1.148 153 P CA 1.578 64.694 63.100 0.027 0.000 0.779 153 P CB 0.025 31.736 31.700 0.019 0.000 0.780 154 G N 0.159 108.992 108.800 0.055 0.000 2.534 154 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.217 154 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.217 154 G C 1.094 176.059 174.900 0.109 0.000 1.128 154 G CA 0.162 45.310 45.100 0.080 0.000 0.784 154 G HN 0.246 nan 8.290 nan 0.000 0.542 155 N N 0.561 119.323 118.700 0.102 0.000 2.279 155 N HA 0.117 4.857 4.740 -0.000 0.000 0.226 155 N C 0.686 176.225 175.510 0.048 0.000 1.126 155 N CA -0.037 53.070 53.050 0.095 0.000 0.846 155 N CB 0.712 39.269 38.487 0.116 0.000 1.050 155 N HN 0.315 nan 8.380 nan 0.000 0.502 156 S N -0.846 114.876 115.700 0.037 0.000 2.603 156 S HA 0.522 4.992 4.470 -0.000 0.000 0.268 156 S C 1.598 176.206 174.600 0.014 0.000 1.317 156 S CA -0.268 57.945 58.200 0.022 0.000 1.012 156 S CB 1.727 64.938 63.200 0.018 0.000 0.926 156 S HN 0.176 nan 8.310 nan 0.000 0.539 157 A N 2.472 125.298 122.820 0.009 0.000 1.884 157 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 157 A C 2.163 179.748 177.584 0.003 0.000 1.197 157 A CA 2.189 54.228 52.037 0.004 0.000 0.637 157 A CB -1.232 17.769 19.000 0.003 0.000 0.827 157 A HN 1.010 nan 8.150 nan 0.000 0.450 158 K N -0.538 119.865 120.400 0.005 0.000 2.015 158 K HA -0.204 4.116 4.320 -0.000 0.000 0.216 158 K C 2.164 178.767 176.600 0.004 0.000 1.052 158 K CA 1.785 58.075 56.287 0.004 0.000 0.937 158 K CB -0.420 32.084 32.500 0.006 0.000 0.719 158 K HN 0.397 nan 8.250 nan 0.000 0.446 159 A N 0.953 123.778 122.820 0.008 0.000 1.902 159 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 159 A C 2.160 179.747 177.584 0.004 0.000 1.181 159 A CA 1.448 53.491 52.037 0.009 0.000 0.623 159 A CB -0.580 18.433 19.000 0.021 0.000 0.818 159 A HN 0.351 nan 8.150 nan 0.000 0.443 160 L N -0.828 120.396 121.223 0.000 0.000 2.056 160 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 160 L C 2.622 179.483 176.870 -0.016 0.000 1.078 160 L CA 1.791 56.622 54.840 -0.014 0.000 0.749 160 L CB -0.475 41.572 42.059 -0.021 0.000 0.901 160 L HN 0.456 nan 8.230 nan 0.000 0.433 161 K N 0.660 121.054 120.400 -0.010 0.000 2.057 161 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 161 K C 2.169 178.766 176.600 -0.005 0.000 1.049 161 K CA 1.404 57.686 56.287 -0.008 0.000 0.931 161 K CB -0.092 32.406 32.500 -0.004 0.000 0.714 161 K HN 0.253 nan 8.250 nan 0.000 0.440 162 A N 0.607 123.426 122.820 -0.002 0.000 1.940 162 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 162 A C 2.230 179.813 177.584 -0.001 0.000 1.176 162 A CA 1.706 53.744 52.037 0.001 0.000 0.631 162 A CB -0.621 18.380 19.000 0.001 0.000 0.814 162 A HN 0.196 nan 8.150 nan 0.000 0.446 163 V N -0.320 119.589 119.914 -0.008 0.000 2.358 163 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 163 V C 2.697 178.780 176.094 -0.018 0.000 1.047 163 V CA 2.253 64.546 62.300 -0.013 0.000 1.035 163 V CB -0.687 31.124 31.823 -0.020 0.000 0.658 163 V HN 0.761 nan 8.190 nan 0.000 0.452 164 Q N -0.379 119.408 119.800 -0.022 0.000 2.084 164 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 164 Q C 1.946 177.943 176.000 -0.004 0.000 0.978 164 Q CA 2.030 57.818 55.803 -0.024 0.000 0.844 164 Q CB -0.091 28.631 28.738 -0.026 0.000 0.898 164 Q HN 0.620 nan 8.270 nan 0.000 0.426 165 D N 0.214 120.616 120.400 0.004 0.000 2.117 165 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 165 D C 1.688 178.008 176.300 0.033 0.000 0.987 165 D CA 1.153 55.162 54.000 0.016 0.000 0.829 165 D CB 0.003 40.811 40.800 0.014 0.000 0.961 165 D HN 0.250 nan 8.370 nan 0.000 0.460 166 K N 0.033 120.452 120.400 0.032 0.000 2.002 166 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 166 K C 2.093 178.746 176.600 0.088 0.000 1.048 166 K CA 0.521 56.841 56.287 0.055 0.000 0.930 166 K CB -0.300 32.220 32.500 0.033 0.000 0.714 166 K HN 0.016 nan 8.250 nan 0.000 0.438 167 L N 2.027 123.279 121.223 0.048 0.000 2.083 167 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 167 L C 2.200 179.139 176.870 0.115 0.000 1.083 167 L CA 1.780 56.657 54.840 0.062 0.000 0.752 167 L CB -0.338 41.700 42.059 -0.035 0.000 0.899 167 L HN 0.055 nan 8.230 nan 0.000 0.433 168 K N -0.751 119.687 120.400 0.063 0.000 2.001 168 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 168 K C 2.028 178.675 176.600 0.078 0.000 1.050 168 K CA 1.727 58.047 56.287 0.054 0.000 0.934 168 K CB -0.367 32.150 32.500 0.028 0.000 0.718 168 K HN 0.459 nan 8.250 nan 0.000 0.443 169 A N 0.487 123.361 122.820 0.089 0.000 1.902 169 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 169 A C 2.033 179.687 177.584 0.116 0.000 1.181 169 A CA 1.482 53.570 52.037 0.084 0.000 0.623 169 A CB -0.839 18.210 19.000 0.082 0.000 0.818 169 A HN 0.535 nan 8.150 nan 0.000 0.443 170 F N 0.613 120.582 119.950 0.031 0.000 2.126 170 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 170 F C 2.191 178.021 175.800 0.050 0.000 1.096 170 F CA 2.083 60.114 58.000 0.052 0.000 1.255 170 F CB -0.187 38.861 39.000 0.080 0.000 0.997 170 F HN 0.030 nan 8.300 nan 0.000 0.479 171 V N 0.179 120.182 119.914 0.148 0.000 2.548 171 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 171 V C 2.019 178.090 176.094 -0.039 0.000 1.055 171 V CA 2.085 64.411 62.300 0.043 0.000 1.065 171 V CB -0.583 31.295 31.823 0.091 0.000 0.681 171 V HN 0.337 nan 8.190 nan 0.000 0.462 172 E N 0.459 120.648 120.200 -0.019 0.000 2.358 172 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 172 E C 2.264 178.831 176.600 -0.055 0.000 1.010 172 E CA 1.057 57.441 56.400 -0.026 0.000 0.856 172 E CB -0.085 29.612 29.700 -0.005 0.000 0.795 172 E HN 0.756 nan 8.360 nan 0.000 0.504 173 S N -0.527 115.115 115.700 -0.097 0.000 2.402 173 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 173 S C 1.858 176.383 174.600 -0.124 0.000 1.021 173 S CA 0.878 59.009 58.200 -0.115 0.000 0.974 173 S CB -0.053 63.046 63.200 -0.167 0.000 0.800 173 S HN 0.376 nan 8.310 nan 0.000 0.484 174 G N 0.356 109.066 108.800 -0.151 0.000 2.194 174 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 174 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 174 G C -0.019 174.795 174.900 -0.143 0.000 0.987 174 G CA 0.126 45.157 45.100 -0.115 0.000 0.635 174 G HN 0.602 nan 8.290 nan 0.000 0.520 175 Q N 0.450 120.108 119.800 -0.237 0.000 2.569 175 Q HA 0.575 4.914 4.340 -0.000 0.000 0.226 175 Q C 1.542 177.320 176.000 -0.369 0.000 1.136 175 Q CA -0.525 55.139 55.803 -0.232 0.000 0.947 175 Q CB 0.613 29.237 28.738 -0.191 0.000 1.218 175 Q HN 0.442 nan 8.270 nan 0.000 0.547 176 L N 0.830 121.955 121.223 -0.163 0.000 2.465 176 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 176 L C 1.422 178.462 176.870 0.283 0.000 1.145 176 L CA 0.758 55.627 54.840 0.048 0.000 0.834 176 L CB -0.776 41.372 42.059 0.149 0.000 0.944 176 L HN 0.924 nan 8.230 nan 0.000 0.451 177 G N 2.273 111.151 108.800 0.129 0.000 2.665 177 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.326 177 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.326 177 G C 0.891 175.802 174.900 0.017 0.000 1.231 177 G CA 0.816 45.990 45.100 0.123 0.000 0.992 177 G HN 0.497 nan 8.290 nan 0.000 0.549 178 I N -2.068 118.421 120.570 -0.135 0.000 2.916 178 I HA 0.222 4.392 4.170 -0.000 0.000 0.267 178 I C 2.089 177.999 176.117 -0.345 0.000 1.263 178 I CA 1.722 62.838 61.300 -0.307 0.000 1.471 178 I CB -0.327 37.411 38.000 -0.438 0.000 1.089 178 I HN 0.174 nan 8.210 nan 0.000 0.468 179 F N 1.439 121.448 119.950 0.097 0.000 2.727 179 F HA 0.233 4.760 4.527 -0.000 0.000 0.302 179 F C 1.190 176.968 175.800 -0.036 0.000 1.097 179 F CA -0.405 57.621 58.000 0.043 0.000 1.330 179 F CB -0.990 38.104 39.000 0.156 0.000 1.084 179 F HN -0.139 nan 8.300 nan 0.000 0.578 180 T N 2.308 116.919 114.554 0.095 0.000 2.908 180 T HA -0.064 4.285 4.350 -0.000 0.000 0.301 180 T C 0.723 175.403 174.700 -0.033 0.000 1.019 180 T CA 0.266 62.383 62.100 0.028 0.000 1.152 180 T CB -0.030 68.844 68.868 0.010 0.000 0.966 180 T HN 0.270 nan 8.240 nan 0.000 0.540 181 N N -0.333 118.343 118.700 -0.040 0.000 2.708 181 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 181 N C 0.243 175.675 175.510 -0.129 0.000 1.123 181 N CA 0.880 53.898 53.050 -0.055 0.000 0.739 181 N CB -1.544 36.926 38.487 -0.028 0.000 1.113 181 N HN 0.937 nan 8.380 nan 0.000 0.561 182 A N -0.348 122.323 122.820 -0.248 0.000 2.555 182 A HA 0.104 4.424 4.320 -0.000 0.000 0.233 182 A C 1.171 178.517 177.584 -0.396 0.000 1.060 182 A CA 0.158 51.880 52.037 -0.524 0.000 0.759 182 A CB 0.100 18.460 19.000 -1.066 0.000 0.995 182 A HN 0.231 nan 8.150 nan 0.000 0.506 183 Y N 1.277 121.350 120.300 -0.379 0.000 2.403 183 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 183 Y C 1.660 177.488 175.900 -0.120 0.000 1.143 183 Y CA 1.797 59.825 58.100 -0.120 0.000 1.257 183 Y CB -0.717 37.768 38.460 0.041 0.000 0.984 183 Y HN 0.803 nan 8.280 nan 0.000 0.550 184 F N -1.948 117.964 119.950 -0.064 0.000 2.727 184 F HA 0.304 4.831 4.527 -0.000 0.000 0.302 184 F C 0.247 175.942 175.800 -0.175 0.000 1.097 184 F CA -0.994 56.774 58.000 -0.387 0.000 1.330 184 F CB -1.244 37.179 39.000 -0.962 0.000 1.084 184 F HN -0.313 nan 8.300 nan 0.000 0.578 185 L N 2.317 123.471 121.223 -0.115 0.000 2.513 185 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 185 L C 1.405 178.296 176.870 0.036 0.000 1.187 185 L CA 0.752 55.589 54.840 -0.004 0.000 0.895 185 L CB -0.112 41.908 42.059 -0.065 0.000 1.147 185 L HN 0.636 nan 8.230 nan 0.000 0.483 186 G N 2.343 111.171 108.800 0.048 0.000 2.176 186 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.252 186 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.252 186 G C 0.586 175.517 174.900 0.051 0.000 1.024 186 G CA 0.262 45.385 45.100 0.038 0.000 0.755 186 G HN 1.447 nan 8.290 nan 0.000 0.507 187 G N -1.158 107.683 108.800 0.070 0.000 2.750 187 G HA2 0.293 4.253 3.960 -0.000 0.000 0.686 187 G HA3 0.293 4.253 3.960 -0.000 0.000 0.686 187 G C -0.646 174.351 174.900 0.160 0.000 1.395 187 G CA 0.503 45.661 45.100 0.096 0.000 0.918 187 G HN 2.091 nan 8.290 nan 0.000 0.594 188 H N 1.864 121.005 119.070 0.119 0.000 3.026 188 H HA 0.327 4.883 4.556 -0.000 0.000 0.352 188 H C 1.148 176.640 175.328 0.274 0.000 1.090 188 H CA -0.674 55.491 56.048 0.195 0.000 1.268 188 H CB 1.347 31.279 29.762 0.282 0.000 1.816 188 H HN 0.535 nan 8.280 nan 0.000 0.518 189 K N 2.369 122.979 120.400 0.349 0.000 2.211 189 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 189 K C 1.560 178.505 176.600 0.575 0.000 1.047 189 K CA 1.279 57.790 56.287 0.373 0.000 0.935 189 K CB 0.254 32.878 32.500 0.207 0.000 0.728 189 K HN 0.488 nan 8.250 nan 0.000 0.452 190 A N 0.257 123.521 122.820 0.739 0.000 2.169 190 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 190 A C 0.050 177.653 177.584 0.033 0.000 1.153 190 A CA 0.375 52.635 52.037 0.372 0.000 0.756 190 A CB -0.082 18.991 19.000 0.123 0.000 0.813 190 A HN 0.151 nan 8.150 nan 0.000 0.471 191 Y N -0.212 120.206 120.300 0.197 0.000 2.454 191 Y HA 0.339 4.889 4.550 -0.000 0.000 0.345 191 Y C 0.422 176.473 175.900 0.252 0.000 0.970 191 Y CA -0.488 57.703 58.100 0.150 0.000 1.204 191 Y CB 0.421 38.948 38.460 0.111 0.000 1.122 191 Y HN 0.293 nan 8.280 nan 0.000 0.514 192 Y N 1.031 121.421 120.300 0.150 0.000 2.500 192 Y HA 0.170 4.720 4.550 -0.000 0.000 0.270 192 Y C 0.665 176.449 175.900 -0.193 0.000 1.134 192 Y CA -0.744 57.301 58.100 -0.092 0.000 1.293 192 Y CB -0.397 37.862 38.460 -0.336 0.000 1.063 192 Y HN 0.332 nan 8.280 nan 0.000 0.534 193 L N 4.190 125.374 121.223 -0.064 0.000 2.416 193 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 193 L C -1.957 174.768 176.870 -0.242 0.000 1.161 193 L CA -1.823 52.821 54.840 -0.327 0.000 0.845 193 L CB 0.104 42.040 42.059 -0.204 0.000 1.119 193 L HN -0.102 nan 8.230 nan 0.000 0.464 194 P HA 0.153 nan 4.420 nan 0.000 0.271 194 P C -2.293 174.921 177.300 -0.143 0.000 1.218 194 P CA -1.642 61.349 63.100 -0.182 0.000 0.780 194 P CB 0.390 31.992 31.700 -0.162 0.000 0.901 195 P HA -0.206 nan 4.420 nan 0.000 0.217 195 P C 1.242 178.488 177.300 -0.092 0.000 1.148 195 P CA 1.607 64.653 63.100 -0.090 0.000 0.834 195 P CB 0.073 31.735 31.700 -0.063 0.000 0.783 196 E N -1.055 119.097 120.200 -0.079 0.000 2.072 196 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 196 E C 1.945 178.498 176.600 -0.078 0.000 0.985 196 E CA 0.894 57.255 56.400 -0.064 0.000 0.801 196 E CB -1.016 28.662 29.700 -0.036 0.000 0.750 196 E HN 0.053 nan 8.360 nan 0.000 0.452 197 V N 1.679 121.531 119.914 -0.103 0.000 2.548 197 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 197 V C 1.681 177.714 176.094 -0.101 0.000 1.055 197 V CA 1.261 63.502 62.300 -0.099 0.000 1.065 197 V CB -0.493 31.235 31.823 -0.159 0.000 0.681 197 V HN 0.277 nan 8.190 nan 0.000 0.462 198 N N 0.505 119.129 118.700 -0.125 0.000 2.069 198 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 198 N C 1.785 177.208 175.510 -0.144 0.000 1.031 198 N CA 1.467 54.432 53.050 -0.141 0.000 0.852 198 N CB -0.480 37.901 38.487 -0.176 0.000 1.018 198 N HN 0.361 nan 8.380 nan 0.000 0.423 199 L N 1.704 122.849 121.223 -0.130 0.000 2.012 199 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 199 L C 2.090 178.877 176.870 -0.138 0.000 1.073 199 L CA 1.326 56.093 54.840 -0.122 0.000 0.748 199 L CB -0.741 41.261 42.059 -0.095 0.000 0.891 199 L HN 0.120 nan 8.230 nan 0.000 0.431 200 I N -0.543 119.936 120.570 -0.152 0.000 2.179 200 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 200 I C 2.541 178.422 176.117 -0.394 0.000 1.088 200 I CA 1.321 62.462 61.300 -0.265 0.000 1.357 200 I CB -0.610 37.276 38.000 -0.191 0.000 1.051 200 I HN 0.377 nan 8.210 nan 0.000 0.409 201 A N -0.101 122.621 122.820 -0.163 0.000 1.930 201 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 201 A C 2.362 179.986 177.584 0.066 0.000 1.175 201 A CA 2.196 54.245 52.037 0.020 0.000 0.627 201 A CB -0.960 18.090 19.000 0.083 0.000 0.815 201 A HN 0.359 nan 8.150 nan 0.000 0.443 202 T N 0.201 114.727 114.554 -0.046 0.000 2.746 202 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 202 T C 2.233 176.957 174.700 0.040 0.000 1.039 202 T CA 1.587 63.657 62.100 -0.049 0.000 1.142 202 T CB -0.419 68.353 68.868 -0.160 0.000 0.866 202 T HN 0.594 nan 8.240 nan 0.000 0.444 203 A N 0.980 123.781 122.820 -0.033 0.000 1.908 203 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 203 A C 1.899 179.566 177.584 0.139 0.000 1.181 203 A CA 1.826 53.870 52.037 0.012 0.000 0.627 203 A CB -0.942 18.030 19.000 -0.047 0.000 0.818 203 A HN 0.733 nan 8.150 nan 0.000 0.445 204 H N -3.554 115.564 119.070 0.081 0.000 2.423 204 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 204 H C 1.999 177.228 175.328 -0.166 0.000 1.075 204 H CA 1.287 57.345 56.048 0.017 0.000 1.342 204 H CB -0.147 29.639 29.762 0.040 0.000 1.395 204 H HN 0.677 nan 8.280 nan 0.000 0.530 205 Y N 1.792 122.069 120.300 -0.039 0.000 2.128 205 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 205 Y C 2.105 178.055 175.900 0.084 0.000 1.154 205 Y CA 1.338 59.432 58.100 -0.009 0.000 1.149 205 Y CB -0.461 38.075 38.460 0.128 0.000 0.976 205 Y HN 0.066 nan 8.280 nan 0.000 0.505 206 L N -0.122 121.291 121.223 0.316 0.000 2.056 206 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 206 L C 2.428 179.286 176.870 -0.020 0.000 1.078 206 L CA 1.689 56.626 54.840 0.161 0.000 0.749 206 L CB -0.586 41.539 42.059 0.110 0.000 0.901 206 L HN 0.256 nan 8.230 nan 0.000 0.433 207 E N 0.218 120.385 120.200 -0.054 0.000 2.110 207 E HA -0.226 4.123 4.350 -0.000 0.000 0.193 207 E C 2.287 178.685 176.600 -0.337 0.000 0.988 207 E CA 1.159 57.446 56.400 -0.188 0.000 0.804 207 E CB -0.143 29.535 29.700 -0.036 0.000 0.745 207 E HN 0.499 nan 8.360 nan 0.000 0.458 208 A N 1.112 123.758 122.820 -0.291 0.000 1.972 208 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 208 A C 2.154 179.715 177.584 -0.038 0.000 1.169 208 A CA 0.860 52.710 52.037 -0.311 0.000 0.635 208 A CB -0.543 18.253 19.000 -0.340 0.000 0.810 208 A HN 0.145 nan 8.150 nan 0.000 0.446 209 L N -1.422 119.810 121.223 0.015 0.000 2.079 209 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 209 L C 2.562 179.413 176.870 -0.032 0.000 1.081 209 L CA 1.513 56.274 54.840 -0.131 0.000 0.752 209 L CB -0.608 41.377 42.059 -0.124 0.000 0.896 209 L HN 0.560 nan 8.230 nan 0.000 0.433 210 H N -1.847 117.113 119.070 -0.184 0.000 2.384 210 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 210 H C 2.168 177.382 175.328 -0.190 0.000 1.057 210 H CA 1.089 57.039 56.048 -0.163 0.000 1.370 210 H CB 0.241 29.914 29.762 -0.148 0.000 1.417 210 H HN 0.203 nan 8.280 nan 0.000 0.527 211 M N 1.892 121.386 119.600 -0.177 0.000 2.213 211 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 211 M C 2.141 178.364 176.300 -0.128 0.000 1.062 211 M CA 1.499 56.638 55.300 -0.269 0.000 1.105 211 M CB -0.075 32.113 32.600 -0.688 0.000 1.385 211 M HN 0.221 nan 8.290 nan 0.000 0.417 212 Q N -1.428 118.317 119.800 -0.092 0.000 2.364 212 Q HA -0.014 4.326 4.340 -0.000 0.000 0.207 212 Q C 1.438 177.508 176.000 0.116 0.000 0.970 212 Q CA 1.517 57.314 55.803 -0.010 0.000 0.888 212 Q CB -1.140 27.520 28.738 -0.131 0.000 0.951 212 Q HN 0.399 nan 8.270 nan 0.000 0.469 213 V N 0.834 120.757 119.914 0.014 0.000 2.379 213 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 213 V C 2.088 178.186 176.094 0.008 0.000 1.044 213 V CA 1.977 64.277 62.300 0.000 0.000 1.036 213 V CB -0.475 31.308 31.823 -0.067 0.000 0.664 213 V HN 0.344 nan 8.190 nan 0.000 0.453 214 K N 0.508 120.904 120.400 -0.007 0.000 2.057 214 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 214 K C 2.325 178.936 176.600 0.017 0.000 1.050 214 K CA 1.400 57.681 56.287 -0.009 0.000 0.935 214 K CB -0.424 32.058 32.500 -0.030 0.000 0.715 214 K HN 0.453 nan 8.250 nan 0.000 0.439 215 A N 1.402 124.262 122.820 0.066 0.000 1.933 215 A HA -0.130 4.189 4.320 -0.000 0.000 0.218 215 A C 2.317 179.961 177.584 0.101 0.000 1.175 215 A CA 1.917 54.023 52.037 0.115 0.000 0.628 215 A CB -0.608 18.520 19.000 0.212 0.000 0.814 215 A HN 0.341 nan 8.150 nan 0.000 0.444 216 A N -1.094 121.781 122.820 0.092 0.000 2.016 216 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 216 A C 2.377 179.937 177.584 -0.040 0.000 1.162 216 A CA 1.671 53.670 52.037 -0.063 0.000 0.662 216 A CB -0.570 18.343 19.000 -0.145 0.000 0.812 216 A HN 0.417 nan 8.150 nan 0.000 0.450 217 S N -0.042 115.651 115.700 -0.012 0.000 2.368 217 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 217 S C 2.349 176.956 174.600 0.013 0.000 1.029 217 S CA 1.038 59.232 58.200 -0.011 0.000 0.988 217 S CB -0.408 62.786 63.200 -0.010 0.000 0.838 217 S HN 0.773 nan 8.310 nan 0.000 0.462 218 A N 1.577 124.409 122.820 0.020 0.000 1.892 218 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 218 A C 2.136 179.836 177.584 0.194 0.000 1.188 218 A CA 1.951 54.026 52.037 0.064 0.000 0.631 218 A CB -0.661 18.281 19.000 -0.096 0.000 0.822 218 A HN 0.545 nan 8.150 nan 0.000 0.447 219 M N -0.605 119.043 119.600 0.079 0.000 2.175 219 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 219 M C 2.177 178.415 176.300 -0.104 0.000 1.063 219 M CA 1.545 56.851 55.300 0.010 0.000 1.119 219 M CB -0.187 32.384 32.600 -0.048 0.000 1.377 219 M HN 0.412 nan 8.290 nan 0.000 0.415 220 A N 0.606 123.381 122.820 -0.075 0.000 2.015 220 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 220 A C 1.937 179.451 177.584 -0.117 0.000 1.163 220 A CA 1.204 53.182 52.037 -0.099 0.000 0.646 220 A CB -0.980 17.985 19.000 -0.059 0.000 0.806 220 A HN 0.625 nan 8.150 nan 0.000 0.448 221 I N -0.646 119.881 120.570 -0.072 0.000 2.264 221 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 221 I C 2.143 178.133 176.117 -0.212 0.000 1.111 221 I CA 1.361 62.611 61.300 -0.084 0.000 1.382 221 I CB -0.256 37.755 38.000 0.018 0.000 1.060 221 I HN 0.314 nan 8.210 nan 0.000 0.418 222 L N -0.593 120.416 121.223 -0.357 0.000 2.408 222 L HA 0.148 4.488 4.340 -0.000 0.000 0.215 222 L C 2.322 178.678 176.870 -0.857 0.000 1.081 222 L CA 0.706 55.209 54.840 -0.561 0.000 0.840 222 L CB -0.392 41.256 42.059 -0.686 0.000 1.002 222 L HN 0.208 nan 8.230 nan 0.000 0.468 223 G N -1.389 106.968 108.800 -0.739 0.000 2.986 223 G HA2 0.308 4.268 3.960 -0.000 0.000 0.213 223 G HA3 0.308 4.268 3.960 -0.000 0.000 0.213 223 G C 1.296 176.082 174.900 -0.189 0.000 1.156 223 G CA 0.651 45.283 45.100 -0.780 0.000 0.763 223 G HN 0.438 nan 8.290 nan 0.000 0.547 224 G N 0.196 108.911 108.800 -0.143 0.000 2.383 224 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.229 224 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.229 224 G C 0.334 175.230 174.900 -0.006 0.000 1.089 224 G CA 0.952 46.040 45.100 -0.020 0.000 0.640 224 G HN 1.369 nan 8.290 nan 0.000 0.510 225 K N -1.019 119.378 120.400 -0.005 0.000 2.736 225 K HA 0.551 4.871 4.320 -0.000 0.000 0.290 225 K C -1.963 174.634 176.600 -0.004 0.000 1.033 225 K CA -0.746 55.539 56.287 -0.003 0.000 0.852 225 K CB 1.003 33.516 32.500 0.021 0.000 1.494 225 K HN 0.466 nan 8.250 nan 0.000 0.378 226 N N 1.529 120.210 118.700 -0.031 0.000 2.369 226 N HA 0.427 5.167 4.740 -0.000 0.000 0.287 226 N C -2.870 172.590 175.510 -0.084 0.000 1.067 226 N CA -0.980 52.032 53.050 -0.063 0.000 0.888 226 N CB 1.971 40.389 38.487 -0.116 0.000 1.616 226 N HN 0.610 nan 8.380 nan 0.000 0.482 227 P HA 0.405 nan 4.420 nan 0.000 0.274 227 P C -1.145 176.129 177.300 -0.043 0.000 1.246 227 P CA 0.409 63.415 63.100 -0.157 0.000 0.795 227 P CB 0.249 31.758 31.700 -0.319 0.000 1.006 228 H N -1.889 117.220 119.070 0.066 0.000 3.190 228 H HA -0.087 4.469 4.556 -0.000 0.000 0.360 228 H C 0.072 175.472 175.328 0.119 0.000 1.196 228 H CA 0.294 56.401 56.048 0.098 0.000 1.178 228 H CB -2.191 27.613 29.762 0.070 0.000 1.579 228 H HN 0.596 nan 8.280 nan 0.000 0.416 229 T N -1.203 113.533 114.554 0.303 0.000 2.748 229 T HA 0.366 4.716 4.350 -0.000 0.000 0.304 229 T C 0.733 175.613 174.700 0.300 0.000 1.041 229 T CA -0.432 61.839 62.100 0.286 0.000 1.033 229 T CB 1.971 71.066 68.868 0.377 0.000 0.995 229 T HN 0.550 nan 8.240 nan 0.000 0.536 230 Q N 0.469 120.466 119.800 0.329 0.000 3.966 230 Q HA 0.375 4.715 4.340 -0.000 0.000 0.198 230 Q C -0.878 175.296 176.000 0.291 0.000 0.872 230 Q CA -0.475 55.480 55.803 0.254 0.000 0.767 230 Q CB 0.192 29.035 28.738 0.175 0.000 1.516 230 Q HN 0.854 nan 8.270 nan 0.000 0.434 231 F N -2.242 117.740 119.950 0.053 0.000 2.975 231 F HA 0.348 4.875 4.527 -0.000 0.000 0.366 231 F C 0.139 175.943 175.800 0.006 0.000 1.071 231 F CA -0.303 57.703 58.000 0.010 0.000 1.102 231 F CB 0.399 39.377 39.000 -0.037 0.000 1.176 231 F HN 0.015 nan 8.300 nan 0.000 0.545 232 T N 1.823 115.957 114.554 -0.701 0.000 2.882 232 T HA 0.691 5.041 4.350 -0.000 0.000 0.287 232 T C -0.297 174.251 174.700 -0.254 0.000 0.992 232 T CA -0.097 61.649 62.100 -0.590 0.000 1.076 232 T CB 1.930 70.432 68.868 -0.610 0.000 0.961 232 T HN 0.679 nan 8.240 nan 0.000 0.490 233 V N -0.630 119.167 119.914 -0.194 0.000 3.114 233 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 233 V C -0.144 175.861 176.094 -0.149 0.000 1.168 233 V CA -1.483 60.761 62.300 -0.094 0.000 1.015 233 V CB 1.458 33.288 31.823 0.011 0.000 1.050 233 V HN 0.826 nan 8.190 nan 0.000 0.433 234 V N 2.887 122.689 119.914 -0.187 0.000 2.539 234 V HA 0.436 4.556 4.120 -0.000 0.000 0.300 234 V C 1.734 177.617 176.094 -0.351 0.000 1.019 234 V CA 1.763 63.798 62.300 -0.440 0.000 1.160 234 V CB -0.332 30.934 31.823 -0.928 0.000 0.901 234 V HN 2.094 nan 8.190 nan 0.000 0.481 235 G N 2.600 111.213 108.800 -0.310 0.000 2.195 235 G HA2 0.159 4.119 3.960 -0.000 0.000 0.224 235 G HA3 0.159 4.119 3.960 -0.000 0.000 0.224 235 G C 0.705 175.572 174.900 -0.055 0.000 0.990 235 G CA 0.121 45.152 45.100 -0.115 0.000 0.639 235 G HN 2.020 nan 8.290 nan 0.000 0.514 236 G N -1.829 106.911 108.800 -0.099 0.000 2.152 236 G HA2 0.369 4.329 3.960 -0.000 0.000 0.058 236 G HA3 0.369 4.329 3.960 -0.000 0.000 0.058 236 G C -0.421 174.399 174.900 -0.135 0.000 0.966 236 G CA 0.538 45.580 45.100 -0.095 0.000 1.149 236 G HN 1.398 nan 8.290 nan 0.000 0.402 237 C N -0.016 119.212 119.300 -0.120 0.000 3.080 237 C HA 0.778 5.238 4.460 -0.000 0.000 0.307 237 C C 1.525 176.415 174.990 -0.167 0.000 1.311 237 C CA 0.406 59.344 59.018 -0.134 0.000 1.533 237 C CB 1.616 29.331 27.740 -0.042 0.000 1.970 237 C HN 1.278 nan 8.230 nan 0.000 0.467 238 S N 0.031 115.667 115.700 -0.106 0.000 2.520 238 S HA 0.044 4.514 4.470 -0.000 0.000 0.219 238 S C 0.321 174.833 174.600 -0.146 0.000 1.028 238 S CA 0.284 58.419 58.200 -0.107 0.000 0.921 238 S CB -0.329 62.894 63.200 0.038 0.000 0.844 238 S HN 0.714 nan 8.310 nan 0.000 0.495 239 N N 1.522 120.178 118.700 -0.073 0.000 2.819 239 N HA 0.187 4.927 4.740 -0.000 0.000 0.284 239 N C -0.170 175.282 175.510 -0.098 0.000 1.196 239 N CA -0.311 52.722 53.050 -0.028 0.000 1.114 239 N CB -0.670 37.826 38.487 0.015 0.000 1.437 239 N HN 0.361 nan 8.380 nan 0.000 0.518 240 Y N 0.506 120.828 120.300 0.036 0.000 2.352 240 Y HA -0.130 4.420 4.550 -0.000 0.000 0.292 240 Y C 2.321 178.224 175.900 0.004 0.000 1.136 240 Y CA 0.986 59.099 58.100 0.021 0.000 1.227 240 Y CB -0.016 38.458 38.460 0.023 0.000 0.991 240 Y HN 0.535 nan 8.280 nan 0.000 0.545 241 Q N -0.050 119.829 119.800 0.131 0.000 2.124 241 Q HA -0.126 4.213 4.340 -0.000 0.000 0.202 241 Q C 2.285 178.291 176.000 0.009 0.000 0.977 241 Q CA 1.420 57.261 55.803 0.062 0.000 0.850 241 Q CB -0.494 28.268 28.738 0.040 0.000 0.901 241 Q HN 0.505 nan 8.270 nan 0.000 0.429 242 G N 0.142 108.922 108.800 -0.033 0.000 2.708 242 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.210 242 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.210 242 G C 1.021 175.867 174.900 -0.089 0.000 1.141 242 G CA 0.121 45.159 45.100 -0.103 0.000 0.788 242 G HN 0.312 nan 8.290 nan 0.000 0.531 243 L N 0.832 122.039 121.223 -0.026 0.000 2.585 243 L HA 0.159 4.499 4.340 -0.000 0.000 0.226 243 L C 1.428 178.304 176.870 0.010 0.000 1.113 243 L CA 0.149 54.985 54.840 -0.006 0.000 0.876 243 L CB 0.019 42.100 42.059 0.036 0.000 1.072 243 L HN 0.194 nan 8.230 nan 0.000 0.468 244 T N -3.898 110.663 114.554 0.011 0.000 2.881 244 T HA 0.118 4.468 4.350 -0.000 0.000 0.278 244 T C 0.952 175.660 174.700 0.013 0.000 0.982 244 T CA -0.674 61.437 62.100 0.019 0.000 0.989 244 T CB 2.112 70.994 68.868 0.024 0.000 1.058 244 T HN -0.021 nan 8.240 nan 0.000 0.529 245 K N 0.255 120.666 120.400 0.018 0.000 2.009 245 K HA -0.191 4.128 4.320 -0.000 0.000 0.210 245 K C 1.405 178.018 176.600 0.022 0.000 1.049 245 K CA 1.923 58.222 56.287 0.020 0.000 0.929 245 K CB -0.327 32.184 32.500 0.018 0.000 0.714 245 K HN 0.582 nan 8.250 nan 0.000 0.440 246 D N 0.076 120.487 120.400 0.019 0.000 2.084 246 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 246 D C -0.870 175.445 176.300 0.025 0.000 0.985 246 D CA 1.067 55.079 54.000 0.020 0.000 0.826 246 D CB -1.358 39.451 40.800 0.015 0.000 0.978 246 D HN 0.268 nan 8.370 nan 0.000 0.456 247 P HA -0.053 nan 4.420 nan 0.000 0.218 247 P C 1.608 178.936 177.300 0.047 0.000 1.149 247 P CA 0.764 63.876 63.100 0.019 0.000 0.817 247 P CB 0.032 31.726 31.700 -0.010 0.000 0.785 248 L N -1.509 119.738 121.223 0.039 0.000 2.240 248 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 248 L C 2.351 179.293 176.870 0.119 0.000 1.106 248 L CA 0.930 55.818 54.840 0.081 0.000 0.793 248 L CB -0.781 41.301 42.059 0.039 0.000 0.927 248 L HN -0.049 nan 8.230 nan 0.000 0.446 249 A N 0.168 123.031 122.820 0.072 0.000 1.929 249 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 249 A C 2.027 179.644 177.584 0.054 0.000 1.176 249 A CA 1.846 53.916 52.037 0.055 0.000 0.628 249 A CB -0.480 18.540 19.000 0.034 0.000 0.816 249 A HN 0.422 nan 8.150 nan 0.000 0.444 250 N N -1.654 117.085 118.700 0.064 0.000 2.300 250 N HA -0.119 4.621 4.740 -0.000 0.000 0.179 250 N C 1.458 177.014 175.510 0.075 0.000 1.016 250 N CA 1.205 54.287 53.050 0.053 0.000 0.876 250 N CB -0.445 38.069 38.487 0.045 0.000 0.979 250 N HN 0.492 nan 8.380 nan 0.000 0.432 251 Y N 0.515 120.804 120.300 -0.018 0.000 2.145 251 Y HA -0.105 4.445 4.550 -0.000 0.000 0.286 251 Y C 2.044 177.939 175.900 -0.008 0.000 1.145 251 Y CA 1.357 59.445 58.100 -0.020 0.000 1.148 251 Y CB -0.599 37.844 38.460 -0.028 0.000 0.981 251 Y HN 0.138 nan 8.280 nan 0.000 0.507 252 L N 0.549 121.782 121.223 0.017 0.000 2.046 252 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 252 L C 2.426 179.245 176.870 -0.086 0.000 1.077 252 L CA 2.173 56.977 54.840 -0.060 0.000 0.747 252 L CB -1.375 40.697 42.059 0.021 0.000 0.896 252 L HN 0.253 nan 8.230 nan 0.000 0.432 253 A N -0.514 122.280 122.820 -0.044 0.000 1.877 253 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 253 A C 2.278 179.826 177.584 -0.060 0.000 1.186 253 A CA 2.012 54.025 52.037 -0.040 0.000 0.620 253 A CB -0.936 18.054 19.000 -0.017 0.000 0.822 253 A HN 0.495 nan 8.150 nan 0.000 0.443 254 L N -0.476 120.701 121.223 -0.076 0.000 2.046 254 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 254 L C 2.867 179.669 176.870 -0.113 0.000 1.077 254 L CA 1.465 56.256 54.840 -0.082 0.000 0.747 254 L CB -0.409 41.605 42.059 -0.076 0.000 0.896 254 L HN 0.331 nan 8.230 nan 0.000 0.432 255 S N -0.284 115.295 115.700 -0.202 0.000 2.368 255 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 255 S C 1.928 176.468 174.600 -0.100 0.000 1.030 255 S CA 1.280 59.361 58.200 -0.199 0.000 0.999 255 S CB -0.099 62.898 63.200 -0.339 0.000 0.844 255 S HN 0.346 nan 8.310 nan 0.000 0.459 256 K N 1.010 121.358 120.400 -0.087 0.000 2.148 256 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 256 K C 2.154 178.741 176.600 -0.021 0.000 1.050 256 K CA 1.044 57.301 56.287 -0.051 0.000 0.942 256 K CB -0.056 32.416 32.500 -0.047 0.000 0.724 256 K HN 0.405 nan 8.250 nan 0.000 0.446 257 E N 0.262 120.449 120.200 -0.021 0.000 2.072 257 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 257 E C 2.009 178.632 176.600 0.038 0.000 0.985 257 E CA 1.102 57.503 56.400 0.003 0.000 0.801 257 E CB 0.085 29.777 29.700 -0.014 0.000 0.750 257 E HN 0.040 nan 8.360 nan 0.000 0.452 258 V N 0.724 120.655 119.914 0.028 0.000 2.407 258 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 258 V C 2.305 178.482 176.094 0.138 0.000 1.055 258 V CA 1.352 63.701 62.300 0.082 0.000 1.049 258 V CB -0.315 31.541 31.823 0.055 0.000 0.662 258 V HN 0.438 nan 8.190 nan 0.000 0.455 259 c N -0.794 117.846 118.600 0.068 0.000 2.468 259 c HA -0.084 4.486 4.570 -0.000 0.000 0.277 259 c C 2.729 176.845 174.090 0.042 0.000 1.400 259 c CA 0.823 57.182 56.329 0.050 0.000 1.770 259 c CB -0.829 41.677 42.510 -0.005 0.000 1.905 259 c HN 0.636 nan 8.230 nan 0.000 0.519 260 Q N -0.258 119.574 119.800 0.053 0.000 2.119 260 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 260 Q C 1.976 178.022 176.000 0.076 0.000 0.972 260 Q CA 1.470 57.298 55.803 0.042 0.000 0.847 260 Q CB -0.245 28.517 28.738 0.040 0.000 0.903 260 Q HN 0.653 nan 8.270 nan 0.000 0.433 261 F N 0.115 120.053 119.950 -0.020 0.000 2.234 261 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 261 F C 1.772 177.593 175.800 0.034 0.000 1.087 261 F CA 0.813 58.800 58.000 -0.022 0.000 1.340 261 F CB -0.044 38.941 39.000 -0.024 0.000 1.031 261 F HN -0.109 nan 8.300 nan 0.000 0.500 262 V N 0.718 120.682 119.914 0.083 0.000 2.307 262 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 262 V C 2.115 178.159 176.094 -0.083 0.000 1.045 262 V CA 2.193 64.533 62.300 0.067 0.000 1.024 262 V CB -0.705 31.200 31.823 0.136 0.000 0.651 262 V HN 0.366 nan 8.190 nan 0.000 0.449 263 N N -0.333 118.313 118.700 -0.090 0.000 2.354 263 N HA -0.083 4.657 4.740 -0.000 0.000 0.179 263 N C 1.779 177.206 175.510 -0.139 0.000 1.021 263 N CA 0.919 53.896 53.050 -0.123 0.000 0.887 263 N CB 0.059 38.489 38.487 -0.095 0.000 0.974 263 N HN 0.611 nan 8.380 nan 0.000 0.437 264 E N -0.329 119.777 120.200 -0.157 0.000 2.140 264 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 264 E C 1.339 177.784 176.600 -0.258 0.000 0.973 264 E CA 0.598 56.898 56.400 -0.166 0.000 0.829 264 E CB 0.335 29.962 29.700 -0.122 0.000 0.781 264 E HN 0.284 nan 8.360 nan 0.000 0.466 265 C N -0.678 118.349 119.300 -0.454 0.000 2.370 265 C HA 0.088 4.548 4.460 -0.000 0.000 0.348 265 C C 2.270 177.157 174.990 -0.171 0.000 1.477 265 C CA -0.462 58.215 59.018 -0.568 0.000 2.302 265 C CB -0.814 26.136 27.740 -1.316 0.000 2.220 265 C HN 0.443 nan 8.230 nan 0.000 0.625 266 Y N 2.740 122.805 120.300 -0.390 0.000 2.030 266 Y HA -0.156 4.394 4.550 -0.000 0.000 0.274 266 Y C 2.255 177.916 175.900 -0.398 0.000 1.153 266 Y CA 1.618 59.550 58.100 -0.281 0.000 1.115 266 Y CB -0.960 37.370 38.460 -0.216 0.000 0.969 266 Y HN 0.151 nan 8.280 nan 0.000 0.488 267 I N 0.744 121.113 120.570 -0.334 0.000 2.179 267 I HA -0.211 3.958 4.170 -0.000 0.000 0.242 267 I C -0.364 175.592 176.117 -0.268 0.000 1.088 267 I CA 1.447 62.486 61.300 -0.434 0.000 1.357 267 I CB -2.778 35.006 38.000 -0.361 0.000 1.051 267 I HN 0.179 nan 8.210 nan 0.000 0.409 268 P HA -0.139 nan 4.420 nan 0.000 0.214 268 P C 1.226 178.516 177.300 -0.018 0.000 1.163 268 P CA 1.550 64.607 63.100 -0.072 0.000 0.889 268 P CB -0.030 31.654 31.700 -0.027 0.000 0.790 269 D N -0.934 119.500 120.400 0.057 0.000 2.158 269 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 269 D C 1.877 178.222 176.300 0.073 0.000 0.995 269 D CA 0.972 55.073 54.000 0.168 0.000 0.846 269 D CB -0.858 40.183 40.800 0.402 0.000 0.941 269 D HN 0.062 nan 8.370 nan 0.000 0.456 270 L N 0.481 121.587 121.223 -0.196 0.000 2.027 270 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 270 L C 2.169 178.923 176.870 -0.194 0.000 1.074 270 L CA 1.348 55.984 54.840 -0.340 0.000 0.745 270 L CB -0.570 41.084 42.059 -0.676 0.000 0.898 270 L HN 0.004 nan 8.230 nan 0.000 0.433 271 L N -0.515 120.601 121.223 -0.178 0.000 2.083 271 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 271 L C 2.653 179.493 176.870 -0.050 0.000 1.083 271 L CA 1.128 55.891 54.840 -0.127 0.000 0.752 271 L CB -0.944 41.038 42.059 -0.128 0.000 0.899 271 L HN 0.418 nan 8.230 nan 0.000 0.433 272 A N -0.329 122.503 122.820 0.020 0.000 1.873 272 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 272 A C 2.324 180.057 177.584 0.248 0.000 1.186 272 A CA 1.648 53.768 52.037 0.139 0.000 0.616 272 A CB -0.805 18.314 19.000 0.198 0.000 0.823 272 A HN 0.163 nan 8.150 nan 0.000 0.442 273 V N -0.026 119.992 119.914 0.173 0.000 2.343 273 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 273 V C 3.033 179.217 176.094 0.150 0.000 1.051 273 V CA 1.936 64.350 62.300 0.190 0.000 1.036 273 V CB -1.172 30.628 31.823 -0.038 0.000 0.654 273 V HN 0.612 nan 8.190 nan 0.000 0.451 274 A N 0.359 123.166 122.820 -0.022 0.000 1.972 274 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 274 A C 2.384 179.987 177.584 0.032 0.000 1.169 274 A CA 1.783 53.795 52.037 -0.042 0.000 0.635 274 A CB -1.025 17.907 19.000 -0.113 0.000 0.810 274 A HN 0.530 nan 8.150 nan 0.000 0.446 275 G N -1.261 107.534 108.800 -0.007 0.000 2.402 275 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 275 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 275 G C 1.292 176.107 174.900 -0.143 0.000 1.162 275 G CA 1.037 46.061 45.100 -0.126 0.000 0.777 275 G HN 0.440 nan 8.290 nan 0.000 0.539 276 F N -0.808 119.158 119.950 0.026 0.000 2.367 276 F HA 0.222 4.749 4.527 -0.000 0.000 0.298 276 F C 1.116 176.916 175.800 0.001 0.000 1.094 276 F CA 0.361 58.343 58.000 -0.031 0.000 1.409 276 F CB 0.041 38.973 39.000 -0.113 0.000 1.064 276 F HN 0.088 nan 8.300 nan 0.000 0.528 277 Y N -0.359 120.168 120.300 0.378 0.000 2.833 277 Y HA 0.219 4.769 4.550 -0.000 0.000 0.339 277 Y C 1.502 177.618 175.900 0.361 0.000 1.032 277 Y CA -0.584 57.791 58.100 0.460 0.000 1.450 277 Y CB -0.341 38.290 38.460 0.285 0.000 1.296 277 Y HN -0.110 nan 8.280 nan 0.000 0.535 278 K N 0.810 121.404 120.400 0.324 0.000 2.218 278 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 278 K C 1.435 178.182 176.600 0.246 0.000 1.046 278 K CA 1.849 58.260 56.287 0.207 0.000 0.933 278 K CB 0.055 32.613 32.500 0.097 0.000 0.728 278 K HN 0.580 nan 8.250 nan 0.000 0.454 279 D N -0.845 119.748 120.400 0.322 0.000 2.264 279 D HA -0.193 4.447 4.640 -0.000 0.000 0.208 279 D C 1.104 177.505 176.300 0.169 0.000 0.966 279 D CA 0.753 54.882 54.000 0.215 0.000 0.864 279 D CB -0.667 40.255 40.800 0.203 0.000 0.933 279 D HN 0.277 nan 8.370 nan 0.000 0.499 280 W N 1.476 122.928 121.300 0.253 0.000 2.961 280 W HA 0.326 4.986 4.660 -0.000 0.000 0.240 280 W C 2.259 178.869 176.519 0.152 0.000 1.305 280 W CA 0.545 58.028 57.345 0.229 0.000 1.465 280 W CB -0.010 29.635 29.460 0.309 0.000 1.135 280 W HN 0.100 nan 8.180 nan 0.000 0.688 281 G N -0.441 108.511 108.800 0.254 0.000 2.848 281 G HA2 0.083 4.042 3.960 -0.000 0.000 0.208 281 G HA3 0.083 4.042 3.960 -0.000 0.000 0.208 281 G C 1.334 176.308 174.900 0.125 0.000 1.152 281 G CA 0.646 45.844 45.100 0.164 0.000 0.789 281 G HN 0.311 nan 8.290 nan 0.000 0.531 282 G N -0.050 108.802 108.800 0.087 0.000 3.735 282 G HA2 0.484 4.444 3.960 -0.000 0.000 0.283 282 G HA3 0.484 4.444 3.960 -0.000 0.000 0.283 282 G C -0.122 174.779 174.900 0.002 0.000 1.007 282 G CA -0.295 44.831 45.100 0.044 0.000 0.821 282 G HN 0.291 nan 8.290 nan 0.000 0.505 283 I N -0.379 120.197 120.570 0.010 0.000 2.582 283 I HA 0.546 4.716 4.170 -0.000 0.000 0.292 283 I C 0.854 177.047 176.117 0.126 0.000 1.066 283 I CA -0.595 60.677 61.300 -0.046 0.000 1.053 283 I CB 2.323 40.087 38.000 -0.393 0.000 1.241 283 I HN 0.139 nan 8.210 nan 0.000 0.421 284 G N 3.635 112.516 108.800 0.135 0.000 2.171 284 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.238 284 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.238 284 G C 0.265 175.305 174.900 0.234 0.000 1.039 284 G CA -0.126 45.111 45.100 0.229 0.000 0.759 284 G HN 1.069 nan 8.290 nan 0.000 0.501 285 G N -0.671 108.238 108.800 0.183 0.000 2.476 285 G HA2 0.852 4.811 3.960 -0.000 0.000 0.286 285 G HA3 0.852 4.811 3.960 -0.000 0.000 0.286 285 G C 0.302 175.299 174.900 0.161 0.000 1.177 285 G CA 0.838 46.057 45.100 0.199 0.000 0.870 285 G HN 1.515 nan 8.290 nan 0.000 0.528 286 T N -2.803 111.846 114.554 0.159 0.000 2.804 286 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 286 T C 0.650 175.281 174.700 -0.115 0.000 1.099 286 T CA -0.160 61.958 62.100 0.030 0.000 1.011 286 T CB 1.708 70.609 68.868 0.055 0.000 1.291 286 T HN 0.267 nan 8.240 nan 0.000 0.523 287 S N 0.090 115.646 115.700 -0.240 0.000 2.575 287 S HA 0.295 4.765 4.470 -0.000 0.000 0.230 287 S C 0.204 174.536 174.600 -0.448 0.000 1.062 287 S CA -0.313 57.706 58.200 -0.302 0.000 0.913 287 S CB 0.015 63.104 63.200 -0.184 0.000 0.837 287 S HN 0.740 nan 8.310 nan 0.000 0.487 288 N N 1.231 119.633 118.700 -0.496 0.000 2.400 288 N HA 0.481 5.221 4.740 -0.000 0.000 0.288 288 N C -1.485 173.648 175.510 -0.628 0.000 1.024 288 N CA -0.155 52.645 53.050 -0.416 0.000 0.894 288 N CB 0.936 39.313 38.487 -0.184 0.000 1.173 288 N HN 0.217 nan 8.380 nan 0.000 0.487 289 Y N 0.561 120.828 120.300 -0.055 0.000 2.425 289 Y HA 0.559 5.109 4.550 -0.000 0.000 0.344 289 Y C -0.369 175.415 175.900 -0.193 0.000 0.969 289 Y CA -1.191 56.864 58.100 -0.076 0.000 1.052 289 Y CB 2.048 40.515 38.460 0.011 0.000 1.215 289 Y HN 0.329 nan 8.280 nan 0.000 0.451 290 L N 2.681 123.817 121.223 -0.145 0.000 2.408 290 L HA 1.008 5.348 4.340 -0.000 0.000 0.268 290 L C -1.413 175.244 176.870 -0.355 0.000 0.986 290 L CA -0.616 54.007 54.840 -0.362 0.000 0.820 290 L CB 1.927 43.560 42.059 -0.711 0.000 1.303 290 L HN 0.689 nan 8.230 nan 0.000 0.411 291 A N 3.982 126.631 122.820 -0.284 0.000 2.459 291 A HA 0.541 4.860 4.320 -0.000 0.000 0.296 291 A C -0.314 177.240 177.584 -0.050 0.000 1.039 291 A CA -0.479 51.423 52.037 -0.225 0.000 0.698 291 A CB 0.590 19.544 19.000 -0.075 0.000 1.261 291 A HN 0.788 nan 8.150 nan 0.000 0.405 292 F N 2.139 122.083 119.950 -0.010 0.000 2.615 292 F HA 0.332 4.859 4.527 -0.000 0.000 0.297 292 F C 1.720 177.604 175.800 0.140 0.000 1.124 292 F CA 0.902 58.934 58.000 0.052 0.000 1.451 292 F CB 0.293 39.304 39.000 0.019 0.000 1.103 292 F HN 1.036 nan 8.300 nan 0.000 0.569 293 G N 1.266 110.223 108.800 0.262 0.000 2.730 293 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.686 293 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.686 293 G C -1.299 173.693 174.900 0.153 0.000 1.343 293 G CA -0.716 44.487 45.100 0.172 0.000 0.826 293 G HN 0.212 nan 8.290 nan 0.000 0.582 294 E N -1.345 118.841 120.200 -0.022 0.000 2.445 294 E HA 0.705 5.055 4.350 -0.000 0.000 0.279 294 E C 0.164 176.499 176.600 -0.442 0.000 1.018 294 E CA -0.522 55.675 56.400 -0.337 0.000 0.816 294 E CB 0.530 29.872 29.700 -0.597 0.000 1.356 294 E HN 1.509 nan 8.360 nan 0.000 0.462 295 F N -0.747 119.019 119.950 -0.306 0.000 3.039 295 F HA -0.165 4.362 4.527 -0.000 0.000 0.287 295 F C 0.326 175.951 175.800 -0.292 0.000 0.956 295 F CA 0.447 58.181 58.000 -0.442 0.000 0.971 295 F CB -1.739 36.866 39.000 -0.657 0.000 0.943 295 F HN 0.398 nan 8.300 nan 0.000 0.766 296 A N 0.393 123.105 122.820 -0.181 0.000 2.351 296 A HA 0.543 4.863 4.320 -0.000 0.000 0.257 296 A C 1.371 178.912 177.584 -0.071 0.000 1.087 296 A CA 0.194 52.139 52.037 -0.153 0.000 0.798 296 A CB 0.432 19.268 19.000 -0.274 0.000 1.033 296 A HN 0.589 nan 8.150 nan 0.000 0.488 297 T N -1.608 112.930 114.554 -0.028 0.000 3.081 297 T HA 0.111 4.461 4.350 -0.000 0.000 0.255 297 T C 0.092 174.789 174.700 -0.004 0.000 1.113 297 T CA 0.956 63.055 62.100 -0.000 0.000 1.082 297 T CB -0.016 68.870 68.868 0.030 0.000 0.939 297 T HN 0.590 nan 8.240 nan 0.000 0.506 298 D N 0.598 120.990 120.400 -0.013 0.000 2.602 298 D HA 0.216 4.856 4.640 -0.000 0.000 0.245 298 D C -1.222 175.079 176.300 0.002 0.000 1.325 298 D CA -0.344 53.654 54.000 -0.003 0.000 0.952 298 D CB 1.519 42.321 40.800 0.005 0.000 1.317 298 D HN -0.058 nan 8.370 nan 0.000 0.577 299 D N 1.736 122.140 120.400 0.005 0.000 2.670 299 D HA -0.001 4.639 4.640 -0.000 0.000 0.255 299 D C 1.470 177.768 176.300 -0.004 0.000 1.286 299 D CA 0.114 54.127 54.000 0.021 0.000 0.830 299 D CB 0.699 41.509 40.800 0.017 0.000 1.065 299 D HN 0.361 nan 8.370 nan 0.000 0.486 300 S N -0.384 115.315 115.700 -0.002 0.000 2.515 300 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 300 S C 0.848 175.438 174.600 -0.016 0.000 0.987 300 S CA 0.090 58.285 58.200 -0.009 0.000 0.936 300 S CB 0.052 63.252 63.200 0.000 0.000 0.766 300 S HN 0.187 nan 8.310 nan 0.000 0.528 301 S N -1.160 114.532 115.700 -0.014 0.000 2.597 301 S HA 0.470 4.939 4.470 -0.000 0.000 0.274 301 S C -3.046 171.540 174.600 -0.023 0.000 1.132 301 S CA -0.974 57.210 58.200 -0.026 0.000 0.835 301 S CB 0.918 64.111 63.200 -0.011 0.000 1.092 301 S HN -0.059 nan 8.310 nan 0.000 0.457 302 P HA -0.097 nan 4.420 nan 0.000 0.215 302 P C 1.580 178.872 177.300 -0.013 0.000 1.157 302 P CA 2.221 65.265 63.100 -0.094 0.000 0.874 302 P CB -0.204 31.406 31.700 -0.150 0.000 0.790 303 S N -0.218 115.482 115.700 0.001 0.000 2.374 303 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 303 S C 1.772 176.395 174.600 0.038 0.000 1.037 303 S CA 1.365 59.581 58.200 0.026 0.000 1.024 303 S CB -0.765 62.451 63.200 0.026 0.000 0.861 303 S HN 0.210 nan 8.310 nan 0.000 0.456 304 K N 0.373 120.794 120.400 0.036 0.000 2.186 304 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 304 K C 2.033 178.657 176.600 0.039 0.000 1.052 304 K CA 0.981 57.288 56.287 0.032 0.000 0.965 304 K CB -0.392 32.121 32.500 0.022 0.000 0.746 304 K HN 0.595 nan 8.250 nan 0.000 0.457 305 H N 1.357 120.404 119.070 -0.039 0.000 2.321 305 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 305 H C 2.021 177.339 175.328 -0.016 0.000 1.087 305 H CA 1.618 57.639 56.048 -0.046 0.000 1.319 305 H CB -0.112 29.599 29.762 -0.087 0.000 1.379 305 H HN -0.012 nan 8.280 nan 0.000 0.501 306 L N -0.280 121.022 121.223 0.131 0.000 2.079 306 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 306 L C 2.724 179.611 176.870 0.029 0.000 1.081 306 L CA 1.120 56.021 54.840 0.101 0.000 0.752 306 L CB -0.499 41.623 42.059 0.104 0.000 0.896 306 L HN 0.501 nan 8.230 nan 0.000 0.433 307 A N -0.773 122.058 122.820 0.018 0.000 1.984 307 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 307 A C 2.112 179.697 177.584 0.002 0.000 1.173 307 A CA 1.423 53.470 52.037 0.017 0.000 0.673 307 A CB -0.394 18.621 19.000 0.025 0.000 0.830 307 A HN 0.446 nan 8.150 nan 0.000 0.453 308 T N -3.101 111.437 114.554 -0.027 0.000 3.092 308 T HA 0.262 4.612 4.350 -0.000 0.000 0.258 308 T C 0.409 175.080 174.700 -0.048 0.000 1.031 308 T CA 0.219 62.306 62.100 -0.021 0.000 0.925 308 T CB -0.220 68.640 68.868 -0.013 0.000 1.036 308 T HN 0.048 nan 8.240 nan 0.000 0.544 309 S N 2.442 118.074 115.700 -0.113 0.000 2.525 309 S HA 0.097 4.567 4.470 -0.000 0.000 0.285 309 S C 1.296 175.943 174.600 0.079 0.000 1.283 309 S CA -0.372 57.757 58.200 -0.118 0.000 1.072 309 S CB 0.852 63.931 63.200 -0.202 0.000 0.867 309 S HN 0.514 nan 8.310 nan 0.000 0.492 310 Q N 1.533 121.438 119.800 0.176 0.000 2.172 310 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 310 Q C -0.382 175.969 176.000 0.586 0.000 0.964 310 Q CA 0.836 56.836 55.803 0.328 0.000 0.855 310 Q CB 0.040 28.999 28.738 0.369 0.000 0.918 310 Q HN 0.580 nan 8.270 nan 0.000 0.444 311 F N 2.718 122.842 119.950 0.289 0.000 2.377 311 F HA 0.255 4.782 4.527 -0.000 0.000 0.360 311 F C -1.855 173.994 175.800 0.083 0.000 1.147 311 F CA -3.768 54.380 58.000 0.247 0.000 1.170 311 F CB 0.059 39.285 39.000 0.377 0.000 1.339 311 F HN -0.048 nan 8.300 nan 0.000 0.552 312 P HA 0.039 nan 4.420 nan 0.000 0.269 312 P C -0.105 177.228 177.300 0.056 0.000 1.217 312 P CA 0.003 63.149 63.100 0.075 0.000 0.783 312 P CB 0.929 32.642 31.700 0.022 0.000 0.898 313 S N 0.119 115.853 115.700 0.058 0.000 2.707 313 S HA 0.867 5.336 4.470 -0.000 0.000 0.276 313 S C 0.343 174.968 174.600 0.040 0.000 1.179 313 S CA -0.068 58.176 58.200 0.074 0.000 0.992 313 S CB 1.017 64.294 63.200 0.129 0.000 1.030 313 S HN 0.900 nan 8.310 nan 0.000 0.554 314 G N -1.255 107.563 108.800 0.030 0.000 2.321 314 G HA2 0.439 4.399 3.960 -0.000 0.000 0.298 314 G HA3 0.439 4.399 3.960 -0.000 0.000 0.298 314 G C -2.059 172.820 174.900 -0.036 0.000 1.385 314 G CA -0.402 44.705 45.100 0.012 0.000 0.856 314 G HN 1.255 nan 8.290 nan 0.000 0.584 315 V N 0.764 120.661 119.914 -0.028 0.000 2.569 315 V HA 0.554 4.674 4.120 -0.000 0.000 0.301 315 V C -0.217 175.879 176.094 0.002 0.000 1.044 315 V CA -0.497 61.759 62.300 -0.074 0.000 0.874 315 V CB 1.466 33.207 31.823 -0.136 0.000 1.002 315 V HN 0.678 nan 8.190 nan 0.000 0.424 316 I N 3.695 124.289 120.570 0.039 0.000 2.404 316 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 316 I C 0.003 176.147 176.117 0.046 0.000 0.992 316 I CA -0.120 61.230 61.300 0.083 0.000 1.149 316 I CB 2.203 40.312 38.000 0.181 0.000 1.315 316 I HN 0.526 nan 8.210 nan 0.000 0.446 317 T N 3.353 117.921 114.554 0.023 0.000 2.841 317 T HA 0.457 4.807 4.350 -0.000 0.000 0.283 317 T C 0.617 175.299 174.700 -0.030 0.000 1.000 317 T CA -0.181 61.914 62.100 -0.009 0.000 0.977 317 T CB 1.708 70.591 68.868 0.024 0.000 0.979 317 T HN 1.000 nan 8.240 nan 0.000 0.446 318 G N 2.635 111.394 108.800 -0.069 0.000 2.283 318 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.280 318 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.280 318 G C 0.574 175.407 174.900 -0.112 0.000 1.029 318 G CA 0.641 45.690 45.100 -0.085 0.000 0.840 318 G HN 0.899 nan 8.290 nan 0.000 0.505 319 R N -1.735 118.687 120.500 -0.129 0.000 3.953 319 R HA -0.206 4.134 4.340 -0.000 0.000 0.340 319 R C 0.247 176.492 176.300 -0.092 0.000 1.195 319 R CA 1.254 57.241 56.100 -0.188 0.000 0.929 319 R CB -1.323 28.690 30.300 -0.478 0.000 1.402 319 R HN 0.511 nan 8.270 nan 0.000 0.540 320 D N 0.971 121.347 120.400 -0.039 0.000 2.374 320 D HA 0.092 4.732 4.640 -0.000 0.000 0.240 320 D C 1.125 177.431 176.300 0.009 0.000 1.229 320 D CA -0.009 53.984 54.000 -0.012 0.000 0.895 320 D CB 0.493 41.290 40.800 -0.004 0.000 1.046 320 D HN 0.240 nan 8.370 nan 0.000 0.498 321 L N 2.499 123.731 121.223 0.015 0.000 2.478 321 L HA 0.110 4.449 4.340 -0.000 0.000 0.223 321 L C 2.175 179.061 176.870 0.027 0.000 1.140 321 L CA 0.475 55.335 54.840 0.034 0.000 0.842 321 L CB 0.096 42.198 42.059 0.071 0.000 0.953 321 L HN 0.408 nan 8.230 nan 0.000 0.452 322 G N -0.197 108.614 108.800 0.018 0.000 2.712 322 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.212 322 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.212 322 G C 0.857 175.765 174.900 0.013 0.000 1.142 322 G CA -0.048 45.058 45.100 0.011 0.000 0.789 322 G HN 0.157 nan 8.290 nan 0.000 0.535 323 K N 1.013 121.424 120.400 0.018 0.000 2.624 323 K HA 0.435 4.755 4.320 -0.000 0.000 0.200 323 K C -1.098 175.520 176.600 0.030 0.000 1.036 323 K CA -0.386 55.915 56.287 0.023 0.000 1.029 323 K CB 1.235 33.750 32.500 0.024 0.000 1.317 323 K HN -0.098 nan 8.250 nan 0.000 0.555 324 V N 3.986 123.917 119.914 0.028 0.000 2.353 324 V HA 0.114 4.234 4.120 -0.000 0.000 0.264 324 V C 0.141 176.258 176.094 0.039 0.000 1.049 324 V CA -0.482 61.836 62.300 0.031 0.000 0.896 324 V CB 0.684 32.520 31.823 0.022 0.000 1.025 324 V HN 0.628 nan 8.190 nan 0.000 0.475 325 D N 3.158 123.588 120.400 0.050 0.000 2.354 325 D HA 0.226 4.866 4.640 -0.000 0.000 0.247 325 D C 0.187 176.532 176.300 0.075 0.000 1.138 325 D CA -0.241 53.801 54.000 0.070 0.000 0.958 325 D CB 0.724 41.583 40.800 0.099 0.000 1.144 325 D HN 0.381 nan 8.370 nan 0.000 0.458 326 N N -0.446 118.310 118.700 0.094 0.000 2.513 326 N HA 0.129 4.869 4.740 -0.000 0.000 0.274 326 N C -0.513 175.087 175.510 0.151 0.000 1.189 326 N CA -0.338 52.774 53.050 0.103 0.000 0.975 326 N CB 1.030 39.574 38.487 0.096 0.000 1.157 326 N HN 0.053 nan 8.380 nan 0.000 0.465 327 V N 1.530 121.538 119.914 0.156 0.000 2.521 327 V HA -0.016 4.104 4.120 -0.000 0.000 0.286 327 V C 0.458 176.717 176.094 0.276 0.000 1.034 327 V CA 0.026 62.462 62.300 0.226 0.000 1.045 327 V CB 0.574 32.539 31.823 0.236 0.000 0.974 327 V HN 0.499 nan 8.190 nan 0.000 0.480 328 D N 4.511 125.160 120.400 0.416 0.000 2.427 328 D HA 0.294 4.934 4.640 -0.000 0.000 0.226 328 D C 0.807 177.325 176.300 0.364 0.000 1.076 328 D CA -0.284 53.904 54.000 0.312 0.000 0.849 328 D CB 1.565 42.493 40.800 0.213 0.000 1.052 328 D HN 0.423 nan 8.370 nan 0.000 0.515 329 L N 2.425 123.836 121.223 0.313 0.000 2.376 329 L HA 0.061 4.401 4.340 -0.000 0.000 0.219 329 L C 2.216 179.356 176.870 0.449 0.000 1.133 329 L CA 0.671 55.754 54.840 0.405 0.000 0.816 329 L CB 0.097 42.376 42.059 0.365 0.000 0.933 329 L HN 0.413 nan 8.230 nan 0.000 0.449 330 G N -0.629 108.359 108.800 0.314 0.000 2.712 330 G HA2 0.017 3.977 3.960 -0.000 0.000 0.212 330 G HA3 0.017 3.977 3.960 -0.000 0.000 0.212 330 G C 1.544 176.585 174.900 0.235 0.000 1.142 330 G CA 0.615 45.870 45.100 0.259 0.000 0.789 330 G HN 0.409 nan 8.290 nan 0.000 0.535 331 A N 0.004 122.913 122.820 0.148 0.000 2.178 331 A HA 0.449 4.769 4.320 -0.000 0.000 0.211 331 A C 0.965 178.584 177.584 0.059 0.000 1.157 331 A CA -0.231 51.792 52.037 -0.024 0.000 0.780 331 A CB -0.018 18.721 19.000 -0.435 0.000 0.828 331 A HN 0.306 nan 8.150 nan 0.000 0.476 332 I N 0.916 121.596 120.570 0.184 0.000 2.529 332 I HA 0.356 4.526 4.170 -0.000 0.000 0.284 332 I C -0.070 176.029 176.117 -0.030 0.000 1.082 332 I CA -0.175 61.215 61.300 0.150 0.000 1.406 332 I CB 0.464 38.608 38.000 0.242 0.000 1.405 332 I HN 0.523 nan 8.210 nan 0.000 0.548 333 Y N 3.123 123.362 120.300 -0.102 0.000 2.705 333 Y HA 0.699 5.249 4.550 -0.000 0.000 0.332 333 Y C -1.411 174.359 175.900 -0.217 0.000 1.221 333 Y CA -1.316 56.669 58.100 -0.192 0.000 1.059 333 Y CB 1.123 39.527 38.460 -0.093 0.000 1.298 333 Y HN 0.433 nan 8.280 nan 0.000 0.459 334 E N 0.965 121.175 120.200 0.017 0.000 2.293 334 E HA 0.359 4.709 4.350 -0.000 0.000 0.270 334 E C -1.702 174.940 176.600 0.071 0.000 0.879 334 E CA -1.090 55.262 56.400 -0.079 0.000 0.756 334 E CB 2.286 31.881 29.700 -0.175 0.000 1.208 334 E HN 0.504 nan 8.360 nan 0.000 0.428 335 D N 0.838 121.266 120.400 0.047 0.000 2.326 335 D HA 0.286 4.926 4.640 -0.000 0.000 0.248 335 D C 0.396 176.701 176.300 0.009 0.000 1.001 335 D CA -0.414 53.623 54.000 0.061 0.000 0.961 335 D CB 2.161 43.027 40.800 0.110 0.000 1.183 335 D HN 0.287 nan 8.370 nan 0.000 0.502 336 V N -1.559 118.368 119.914 0.021 0.000 3.382 336 V HA 0.193 4.313 4.120 -0.000 0.000 0.296 336 V C 1.632 177.752 176.094 0.043 0.000 1.529 336 V CA -0.221 62.112 62.300 0.056 0.000 1.048 336 V CB 0.158 32.027 31.823 0.076 0.000 0.878 336 V HN 0.423 nan 8.190 nan 0.000 0.442 337 K N 0.868 121.254 120.400 -0.024 0.000 2.059 337 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 337 K C 1.347 177.685 176.600 -0.437 0.000 1.050 337 K CA 2.591 58.761 56.287 -0.196 0.000 0.927 337 K CB -0.290 32.050 32.500 -0.267 0.000 0.714 337 K HN 0.638 nan 8.250 nan 0.000 0.447 338 Y N 0.402 120.574 120.300 -0.214 0.000 2.532 338 Y HA 0.247 4.797 4.550 -0.000 0.000 0.283 338 Y C 0.113 175.690 175.900 -0.539 0.000 1.181 338 Y CA -0.558 57.306 58.100 -0.394 0.000 1.256 338 Y CB 0.771 39.050 38.460 -0.302 0.000 1.112 338 Y HN -0.098 nan 8.280 nan 0.000 0.521 339 S N -1.187 114.406 115.700 -0.178 0.000 2.681 339 S HA 0.209 4.679 4.470 -0.000 0.000 0.299 339 S C -0.580 173.882 174.600 -0.229 0.000 1.113 339 S CA -0.791 57.273 58.200 -0.227 0.000 1.013 339 S CB 0.876 64.168 63.200 0.154 0.000 1.076 339 S HN 0.273 nan 8.310 nan 0.000 0.534 340 W N 2.762 123.750 121.300 -0.520 0.000 1.564 340 W HA 0.347 5.007 4.660 -0.000 0.000 0.448 340 W C -0.978 174.953 176.519 -0.979 0.000 0.601 340 W CA -0.526 56.276 57.345 -0.905 0.000 2.326 340 W CB -1.317 27.159 29.460 -1.641 0.000 1.355 340 W HN 0.565 nan 8.180 nan 0.000 0.382 341 Y N -0.021 120.242 120.300 -0.061 0.000 2.665 341 Y HA 0.603 5.153 4.550 -0.000 0.000 0.336 341 Y C 0.362 176.225 175.900 -0.061 0.000 1.085 341 Y CA -1.877 56.207 58.100 -0.026 0.000 1.096 341 Y CB 0.253 38.722 38.460 0.015 0.000 1.301 341 Y HN -0.061 nan 8.280 nan 0.000 0.493 342 A N 2.150 125.054 122.820 0.139 0.000 2.450 342 A HA 0.482 4.802 4.320 -0.000 0.000 0.255 342 A C -2.549 175.067 177.584 0.053 0.000 1.096 342 A CA -1.287 50.777 52.037 0.045 0.000 0.778 342 A CB -0.701 18.325 19.000 0.043 0.000 1.031 342 A HN 0.388 nan 8.150 nan 0.000 0.494 343 P HA 0.332 nan 4.420 nan 0.000 0.269 343 P C 0.989 178.299 177.300 0.016 0.000 1.215 343 P CA 1.443 64.566 63.100 0.037 0.000 0.780 343 P CB 0.646 32.367 31.700 0.035 0.000 0.898 344 G N 0.900 109.702 108.800 0.004 0.000 2.176 344 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.232 344 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.232 344 G C 0.886 175.782 174.900 -0.006 0.000 0.986 344 G CA -0.004 45.092 45.100 -0.006 0.000 0.643 344 G HN 0.847 nan 8.290 nan 0.000 0.522 345 G N -0.141 108.660 108.800 0.001 0.000 3.284 345 G HA2 0.377 4.337 3.960 -0.000 0.000 0.236 345 G HA3 0.377 4.337 3.960 -0.000 0.000 0.236 345 G C 0.182 175.071 174.900 -0.018 0.000 1.158 345 G CA 0.404 45.499 45.100 -0.008 0.000 0.774 345 G HN 0.456 nan 8.290 nan 0.000 0.545 346 D N 0.323 120.712 120.400 -0.019 0.000 2.382 346 D HA 0.345 4.984 4.640 -0.000 0.000 0.240 346 D C 1.406 177.672 176.300 -0.058 0.000 1.146 346 D CA 1.254 55.243 54.000 -0.019 0.000 0.897 346 D CB 1.205 41.991 40.800 -0.023 0.000 1.197 346 D HN 0.227 nan 8.370 nan 0.000 0.432 347 G N 1.028 109.785 108.800 -0.072 0.000 2.153 347 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 347 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 347 G C 0.101 174.926 174.900 -0.126 0.000 0.994 347 G CA 0.020 44.951 45.100 -0.282 0.000 0.698 347 G HN 0.347 nan 8.290 nan 0.000 0.521 348 K N 1.086 121.483 120.400 -0.004 0.000 2.316 348 K HA 0.195 4.515 4.320 -0.000 0.000 0.289 348 K C 0.526 177.135 176.600 0.016 0.000 1.070 348 K CA -0.597 55.690 56.287 -0.000 0.000 0.928 348 K CB 0.553 33.037 32.500 -0.026 0.000 1.039 348 K HN 0.499 nan 8.250 nan 0.000 0.480 349 H N 4.506 123.538 119.070 -0.063 0.000 2.897 349 H HA 0.003 4.559 4.556 -0.000 0.000 0.347 349 H C -1.635 173.524 175.328 -0.281 0.000 1.068 349 H CA -1.109 54.844 56.048 -0.157 0.000 1.426 349 H CB 1.149 30.843 29.762 -0.114 0.000 1.410 349 H HN 0.226 nan 8.280 nan 0.000 0.597 350 P HA -0.166 nan 4.420 nan 0.000 0.218 350 P C 0.817 177.910 177.300 -0.344 0.000 1.146 350 P CA 1.171 63.795 63.100 -0.795 0.000 0.813 350 P CB -0.059 30.506 31.700 -1.893 0.000 0.778 351 Y N -0.066 120.219 120.300 -0.026 0.000 2.352 351 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 351 Y C 1.408 177.330 175.900 0.037 0.000 1.136 351 Y CA 0.918 59.076 58.100 0.097 0.000 1.227 351 Y CB -0.705 37.843 38.460 0.146 0.000 0.991 351 Y HN 0.043 nan 8.280 nan 0.000 0.545 352 D N -0.989 119.515 120.400 0.173 0.000 2.462 352 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 352 D C 0.999 177.318 176.300 0.032 0.000 1.173 352 D CA 0.129 54.181 54.000 0.086 0.000 0.831 352 D CB -0.125 40.715 40.800 0.066 0.000 1.001 352 D HN 0.133 nan 8.370 nan 0.000 0.499 353 G N 0.576 109.376 108.800 -0.001 0.000 2.464 353 G HA2 0.252 4.212 3.960 -0.000 0.000 0.231 353 G HA3 0.252 4.212 3.960 -0.000 0.000 0.231 353 G C 0.039 174.936 174.900 -0.005 0.000 1.267 353 G CA 0.123 45.201 45.100 -0.037 0.000 0.863 353 G HN 0.048 nan 8.290 nan 0.000 0.559 354 V N 1.090 120.988 119.914 -0.027 0.000 2.638 354 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 354 V C -0.119 175.951 176.094 -0.040 0.000 1.052 354 V CA -0.667 61.627 62.300 -0.009 0.000 0.885 354 V CB 2.480 34.300 31.823 -0.005 0.000 0.999 354 V HN 0.828 nan 8.190 nan 0.000 0.424 355 T N 2.731 117.298 114.554 0.022 0.000 3.064 355 T HA 0.323 4.673 4.350 -0.000 0.000 0.367 355 T C -0.975 173.830 174.700 0.175 0.000 1.202 355 T CA -0.244 61.887 62.100 0.051 0.000 1.133 355 T CB 0.393 69.347 68.868 0.144 0.000 1.074 355 T HN 0.683 nan 8.240 nan 0.000 0.519 356 D N 4.518 125.055 120.400 0.227 0.000 2.404 356 D HA 0.288 4.928 4.640 -0.000 0.000 0.267 356 D C -2.374 174.104 176.300 0.297 0.000 1.194 356 D CA -2.082 52.054 54.000 0.225 0.000 0.910 356 D CB 1.321 42.201 40.800 0.135 0.000 1.090 356 D HN 0.152 nan 8.370 nan 0.000 0.511 357 P HA 0.087 nan 4.420 nan 0.000 0.264 357 P C -0.544 176.763 177.300 0.011 0.000 1.193 357 P CA 0.002 63.099 63.100 -0.005 0.000 0.763 357 P CB 0.602 32.131 31.700 -0.285 0.000 0.810 358 K N 3.725 124.081 120.400 -0.074 0.000 2.687 358 K HA 0.240 4.560 4.320 -0.000 0.000 0.249 358 K C -1.570 174.919 176.600 -0.185 0.000 0.994 358 K CA -0.738 55.499 56.287 -0.083 0.000 0.913 358 K CB 1.020 33.462 32.500 -0.098 0.000 1.202 358 K HN 0.324 nan 8.250 nan 0.000 0.460 359 Y N 2.653 122.778 120.300 -0.292 0.000 2.307 359 Y HA 0.152 4.702 4.550 -0.000 0.000 0.324 359 Y C 1.125 176.803 175.900 -0.370 0.000 1.238 359 Y CA 0.749 58.502 58.100 -0.579 0.000 1.280 359 Y CB 1.408 39.583 38.460 -0.475 0.000 1.248 359 Y HN 0.800 nan 8.280 nan 0.000 0.508 360 T N 0.527 114.479 114.554 -1.003 0.000 3.479 360 T HA 0.368 4.718 4.350 -0.000 0.000 0.197 360 T C -0.691 173.660 174.700 -0.580 0.000 0.912 360 T CA -0.007 61.797 62.100 -0.494 0.000 1.281 360 T CB 0.252 69.014 68.868 -0.177 0.000 1.588 360 T HN 0.611 nan 8.240 nan 0.000 0.389 361 K N 0.129 120.196 120.400 -0.555 0.000 2.597 361 K HA 0.602 4.922 4.320 -0.000 0.000 0.282 361 K C -1.694 174.877 176.600 -0.047 0.000 0.975 361 K CA -1.050 55.090 56.287 -0.246 0.000 0.867 361 K CB 1.461 33.929 32.500 -0.053 0.000 1.465 361 K HN 0.282 nan 8.250 nan 0.000 0.417 362 L N 2.429 123.713 121.223 0.102 0.000 2.525 362 L HA 0.060 4.400 4.340 -0.000 0.000 0.278 362 L C -0.447 176.514 176.870 0.151 0.000 1.218 362 L CA 1.457 56.426 54.840 0.216 0.000 0.878 362 L CB -0.435 41.729 42.059 0.176 0.000 1.127 362 L HN 0.795 nan 8.230 nan 0.000 0.492 363 D N 1.296 121.798 120.400 0.170 0.000 2.945 363 D HA -0.225 4.415 4.640 -0.000 0.000 0.225 363 D C -0.318 175.958 176.300 -0.040 0.000 1.158 363 D CA 1.165 55.165 54.000 -0.000 0.000 0.805 363 D CB -1.270 39.490 40.800 -0.067 0.000 1.098 363 D HN 0.688 nan 8.370 nan 0.000 0.426 364 D N 0.442 120.881 120.400 0.064 0.000 2.346 364 D HA 0.028 4.668 4.640 -0.000 0.000 0.260 364 D C 1.336 177.654 176.300 0.030 0.000 1.252 364 D CA -0.117 53.911 54.000 0.046 0.000 0.895 364 D CB 0.724 41.597 40.800 0.122 0.000 1.097 364 D HN -0.121 nan 8.370 nan 0.000 0.489 365 K N 2.795 123.168 120.400 -0.045 0.000 2.211 365 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 365 K C 0.679 177.426 176.600 0.245 0.000 1.047 365 K CA 0.960 57.238 56.287 -0.015 0.000 0.935 365 K CB 0.198 32.669 32.500 -0.049 0.000 0.728 365 K HN 0.548 nan 8.250 nan 0.000 0.452 366 D N -0.643 119.814 120.400 0.095 0.000 2.249 366 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 366 D C 0.253 176.220 176.300 -0.554 0.000 0.962 366 D CA 0.804 54.714 54.000 -0.150 0.000 0.860 366 D CB 0.227 40.882 40.800 -0.242 0.000 0.955 366 D HN 0.265 nan 8.370 nan 0.000 0.505 367 H N -0.283 118.741 119.070 -0.077 0.000 3.240 367 H HA 0.118 4.674 4.556 -0.000 0.000 0.326 367 H C -0.753 174.095 175.328 -0.800 0.000 1.015 367 H CA -0.398 55.372 56.048 -0.463 0.000 1.504 367 H CB 0.513 30.030 29.762 -0.409 0.000 1.754 367 H HN 0.102 nan 8.280 nan 0.000 0.505 368 Y N 0.625 120.363 120.300 -0.936 0.000 2.779 368 Y HA 0.558 5.108 4.550 -0.000 0.000 0.251 368 Y C -0.140 174.997 175.900 -1.271 0.000 1.145 368 Y CA -0.657 56.831 58.100 -1.020 0.000 1.201 368 Y CB 0.760 39.013 38.460 -0.345 0.000 1.281 368 Y HN 0.302 nan 8.280 nan 0.000 0.563 369 S N -0.933 113.732 115.700 -1.724 0.000 2.570 369 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 369 S C -1.203 173.135 174.600 -0.437 0.000 1.149 369 S CA -0.672 57.035 58.200 -0.822 0.000 0.837 369 S CB 0.368 63.336 63.200 -0.388 0.000 1.124 369 S HN 0.408 nan 8.310 nan 0.000 0.465 370 W N 1.850 123.290 121.300 0.233 0.000 3.077 370 W HA 0.370 5.030 4.660 -0.000 0.000 0.266 370 W C 0.936 177.664 176.519 0.347 0.000 1.300 370 W CA -0.408 57.123 57.345 0.311 0.000 1.586 370 W CB 0.317 30.030 29.460 0.422 0.000 1.103 370 W HN 0.287 nan 8.180 nan 0.000 0.652 371 M N 1.444 121.281 119.600 0.395 0.000 2.233 371 M HA 0.115 4.595 4.480 -0.000 0.000 0.350 371 M C 0.592 177.016 176.300 0.207 0.000 1.176 371 M CA 0.397 55.858 55.300 0.268 0.000 1.150 371 M CB 0.911 33.606 32.600 0.159 0.000 1.530 371 M HN -0.218 nan 8.290 nan 0.000 0.459 372 K N 1.166 121.639 120.400 0.122 0.000 2.118 372 K HA 0.489 4.809 4.320 -0.000 0.000 0.240 372 K C -0.340 176.225 176.600 -0.058 0.000 1.035 372 K CA -0.432 55.855 56.287 -0.000 0.000 0.899 372 K CB 0.626 33.061 32.500 -0.109 0.000 1.085 372 K HN 0.735 nan 8.250 nan 0.000 0.498 373 A N 2.569 125.332 122.820 -0.095 0.000 2.399 373 A HA 0.374 4.694 4.320 -0.000 0.000 0.327 373 A C -2.516 174.918 177.584 -0.250 0.000 1.367 373 A CA -1.739 50.220 52.037 -0.130 0.000 0.842 373 A CB 0.333 19.299 19.000 -0.056 0.000 1.142 373 A HN 0.292 nan 8.150 nan 0.000 0.495 374 P HA 0.403 nan 4.420 nan 0.000 0.276 374 P C -0.424 176.459 177.300 -0.695 0.000 1.235 374 P CA -0.056 62.520 63.100 -0.874 0.000 0.772 374 P CB 0.779 31.416 31.700 -1.772 0.000 0.871 375 R N 2.285 122.390 120.500 -0.659 0.000 2.837 375 R HA 0.489 4.829 4.340 -0.000 0.000 0.271 375 R C -1.439 174.708 176.300 -0.255 0.000 0.993 375 R CA -0.938 54.940 56.100 -0.370 0.000 0.931 375 R CB 1.417 31.431 30.300 -0.478 0.000 1.206 375 R HN 0.474 nan 8.270 nan 0.000 0.474 376 Y N 1.662 121.944 120.300 -0.030 0.000 2.488 376 Y HA 0.209 4.759 4.550 -0.000 0.000 0.330 376 Y C -0.282 175.685 175.900 0.112 0.000 1.013 376 Y CA -0.366 57.790 58.100 0.095 0.000 1.304 376 Y CB 0.505 39.065 38.460 0.167 0.000 1.098 376 Y HN 0.681 nan 8.280 nan 0.000 0.498 377 K N 4.000 124.385 120.400 -0.025 0.000 3.129 377 K HA -0.231 4.089 4.320 -0.000 0.000 0.273 377 K C 0.883 177.584 176.600 0.168 0.000 1.123 377 K CA 0.934 57.258 56.287 0.062 0.000 0.800 377 K CB -1.682 30.785 32.500 -0.054 0.000 1.238 377 K HN 1.296 nan 8.250 nan 0.000 0.492 378 G N -0.078 108.880 108.800 0.264 0.000 2.176 378 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.253 378 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.253 378 G C -0.114 174.873 174.900 0.146 0.000 0.979 378 G CA 0.715 45.955 45.100 0.233 0.000 0.641 378 G HN 0.302 nan 8.290 nan 0.000 0.530 379 K N 0.643 121.130 120.400 0.146 0.000 2.221 379 K HA 0.723 5.043 4.320 -0.000 0.000 0.258 379 K C 0.563 177.251 176.600 0.147 0.000 0.944 379 K CA -0.100 56.262 56.287 0.126 0.000 0.823 379 K CB 1.878 34.455 32.500 0.128 0.000 1.113 379 K HN 0.477 nan 8.250 nan 0.000 0.431 380 A N 3.709 126.590 122.820 0.102 0.000 2.445 380 A HA 0.329 4.649 4.320 -0.000 0.000 0.242 380 A C -0.258 177.400 177.584 0.124 0.000 1.075 380 A CA 0.155 52.271 52.037 0.132 0.000 0.777 380 A CB 0.213 19.252 19.000 0.064 0.000 1.013 380 A HN 0.571 nan 8.150 nan 0.000 0.493 381 M N 1.596 121.316 119.600 0.201 0.000 2.326 381 M HA 0.300 4.780 4.480 -0.000 0.000 0.306 381 M C -0.314 176.004 176.300 0.029 0.000 1.054 381 M CA -0.255 55.045 55.300 0.000 0.000 0.922 381 M CB 1.680 34.118 32.600 -0.270 0.000 1.632 381 M HN 0.950 nan 8.290 nan 0.000 0.436 382 E N 2.795 122.979 120.200 -0.027 0.000 2.289 382 E HA 0.499 4.849 4.350 -0.000 0.000 0.278 382 E C -1.027 175.619 176.600 0.076 0.000 1.032 382 E CA -0.574 55.898 56.400 0.121 0.000 0.854 382 E CB 1.145 30.954 29.700 0.181 0.000 1.046 382 E HN 0.543 nan 8.360 nan 0.000 0.409 383 V N 1.226 121.195 119.914 0.092 0.000 3.046 383 V HA 1.007 5.127 4.120 -0.000 0.000 0.316 383 V C 0.327 176.463 176.094 0.069 0.000 1.104 383 V CA 0.233 62.520 62.300 -0.022 0.000 1.006 383 V CB 1.066 32.773 31.823 -0.193 0.000 1.058 383 V HN 1.013 nan 8.190 nan 0.000 0.440 384 G N 2.254 111.069 108.800 0.025 0.000 2.331 384 G HA2 0.055 4.014 3.960 -0.000 0.000 0.479 384 G HA3 0.055 4.014 3.960 -0.000 0.000 0.479 384 G C -2.686 172.236 174.900 0.036 0.000 1.262 384 G CA -0.011 45.115 45.100 0.043 0.000 1.029 384 G HN 0.630 nan 8.290 nan 0.000 0.487 385 P HA 0.019 nan 4.420 nan 0.000 0.218 385 P C 2.212 179.463 177.300 -0.082 0.000 1.148 385 P CA 1.122 64.231 63.100 0.014 0.000 0.822 385 P CB 0.114 31.777 31.700 -0.062 0.000 0.784 386 L N -0.255 120.899 121.223 -0.116 0.000 2.046 386 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 386 L C 2.225 178.940 176.870 -0.258 0.000 1.077 386 L CA 1.958 56.664 54.840 -0.224 0.000 0.747 386 L CB -1.576 40.425 42.059 -0.097 0.000 0.896 386 L HN -0.117 nan 8.230 nan 0.000 0.432 387 A N -0.559 122.220 122.820 -0.068 0.000 1.873 387 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 387 A C 2.426 179.937 177.584 -0.121 0.000 1.186 387 A CA 1.640 53.656 52.037 -0.035 0.000 0.616 387 A CB -0.517 18.548 19.000 0.108 0.000 0.823 387 A HN 0.457 nan 8.150 nan 0.000 0.442 388 R N -0.951 119.482 120.500 -0.113 0.000 2.081 388 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 388 R C 2.319 178.345 176.300 -0.456 0.000 1.131 388 R CA 1.827 57.819 56.100 -0.181 0.000 0.960 388 R CB -0.792 29.501 30.300 -0.011 0.000 0.856 388 R HN 0.545 nan 8.270 nan 0.000 0.436 389 T N 0.770 115.082 114.554 -0.403 0.000 2.652 389 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 389 T C 1.586 176.026 174.700 -0.434 0.000 1.039 389 T CA 1.464 63.272 62.100 -0.487 0.000 1.153 389 T CB -0.357 68.281 68.868 -0.384 0.000 0.863 389 T HN 0.168 nan 8.240 nan 0.000 0.428 390 F N 0.556 120.289 119.950 -0.361 0.000 2.171 390 F HA -0.008 4.519 4.527 -0.000 0.000 0.300 390 F C 2.180 177.869 175.800 -0.185 0.000 1.090 390 F CA 0.622 58.442 58.000 -0.300 0.000 1.293 390 F CB -0.338 38.348 39.000 -0.524 0.000 1.013 390 F HN 0.123 nan 8.300 nan 0.000 0.486 391 I N -0.357 120.183 120.570 -0.050 0.000 2.163 391 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 391 I C 2.693 178.732 176.117 -0.129 0.000 1.081 391 I CA 1.153 62.413 61.300 -0.068 0.000 1.353 391 I CB -0.769 37.182 38.000 -0.082 0.000 1.054 391 I HN 0.062 nan 8.210 nan 0.000 0.407 392 A N 0.149 122.771 122.820 -0.330 0.000 1.883 392 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 392 A C 2.326 179.826 177.584 -0.141 0.000 1.186 392 A CA 1.752 53.557 52.037 -0.387 0.000 0.624 392 A CB -1.152 17.182 19.000 -1.109 0.000 0.822 392 A HN 0.512 nan 8.150 nan 0.000 0.444 393 Y N 0.583 120.755 120.300 -0.213 0.000 2.128 393 Y HA -0.137 4.413 4.550 -0.000 0.000 0.284 393 Y C 2.700 178.587 175.900 -0.022 0.000 1.154 393 Y CA 1.328 59.392 58.100 -0.061 0.000 1.149 393 Y CB -0.606 37.828 38.460 -0.043 0.000 0.976 393 Y HN 0.309 nan 8.280 nan 0.000 0.505 394 A N 0.015 122.854 122.820 0.032 0.000 1.972 394 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 394 A C 2.147 179.685 177.584 -0.076 0.000 1.169 394 A CA 1.830 53.852 52.037 -0.026 0.000 0.635 394 A CB -0.455 18.572 19.000 0.045 0.000 0.810 394 A HN 0.507 nan 8.150 nan 0.000 0.446 395 K N -1.966 118.395 120.400 -0.065 0.000 2.361 395 K HA 0.186 4.506 4.320 -0.000 0.000 0.196 395 K C 1.010 177.572 176.600 -0.063 0.000 1.039 395 K CA 0.585 56.841 56.287 -0.051 0.000 1.001 395 K CB 0.101 32.582 32.500 -0.031 0.000 0.795 395 K HN 0.685 nan 8.250 nan 0.000 0.495 396 G N 1.923 110.662 108.800 -0.101 0.000 2.131 396 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.223 396 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.223 396 G C -0.115 174.768 174.900 -0.028 0.000 0.990 396 G CA -0.327 44.712 45.100 -0.101 0.000 0.671 396 G HN 0.254 nan 8.290 nan 0.000 0.521 397 Q N 0.357 120.164 119.800 0.011 0.000 2.264 397 Q HA 0.077 4.417 4.340 -0.000 0.000 0.296 397 Q C -0.830 175.237 176.000 0.112 0.000 1.103 397 Q CA -0.364 55.491 55.803 0.086 0.000 0.967 397 Q CB 0.926 29.745 28.738 0.136 0.000 1.090 397 Q HN 0.265 nan 8.270 nan 0.000 0.379 398 P HA -0.148 nan 4.420 nan 0.000 0.215 398 P C 0.381 177.702 177.300 0.035 0.000 1.153 398 P CA 1.154 64.279 63.100 0.041 0.000 0.853 398 P CB 0.335 32.048 31.700 0.023 0.000 0.788 399 D N -1.793 118.625 120.400 0.031 0.000 2.144 399 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 399 D C 1.788 178.011 176.300 -0.129 0.000 0.978 399 D CA 1.007 54.964 54.000 -0.072 0.000 0.833 399 D CB -0.758 39.968 40.800 -0.123 0.000 0.961 399 D HN 0.143 nan 8.370 nan 0.000 0.470 400 F N 1.013 120.926 119.950 -0.063 0.000 2.128 400 F HA -0.090 4.437 4.527 -0.000 0.000 0.295 400 F C 2.345 178.170 175.800 0.040 0.000 1.100 400 F CA 0.842 58.804 58.000 -0.062 0.000 1.260 400 F CB -0.175 38.776 39.000 -0.081 0.000 1.009 400 F HN -0.198 nan 8.300 nan 0.000 0.476 401 K N 1.043 121.604 120.400 0.269 0.000 2.089 401 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 401 K C 2.033 178.723 176.600 0.150 0.000 1.048 401 K CA 1.730 58.161 56.287 0.239 0.000 0.926 401 K CB -0.325 32.211 32.500 0.059 0.000 0.714 401 K HN 0.118 nan 8.250 nan 0.000 0.448 402 K N -0.491 119.938 120.400 0.049 0.000 2.025 402 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 402 K C 1.783 178.355 176.600 -0.047 0.000 1.049 402 K CA 1.497 57.779 56.287 -0.008 0.000 0.933 402 K CB 0.026 32.500 32.500 -0.043 0.000 0.714 402 K HN 0.034 nan 8.250 nan 0.000 0.438 403 V N 0.759 120.616 119.914 -0.095 0.000 2.548 403 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 403 V C 2.246 178.252 176.094 -0.146 0.000 1.055 403 V CA 1.028 63.237 62.300 -0.152 0.000 1.065 403 V CB 0.165 31.841 31.823 -0.244 0.000 0.681 403 V HN 0.130 nan 8.190 nan 0.000 0.462 404 V N 0.174 120.024 119.914 -0.108 0.000 2.307 404 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 404 V C 2.294 178.299 176.094 -0.148 0.000 1.045 404 V CA 2.133 64.323 62.300 -0.183 0.000 1.024 404 V CB -0.613 31.031 31.823 -0.298 0.000 0.651 404 V HN 0.513 nan 8.190 nan 0.000 0.449 405 D N -0.467 119.912 120.400 -0.034 0.000 2.178 405 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 405 D C 2.058 178.328 176.300 -0.051 0.000 0.980 405 D CA 1.057 55.052 54.000 -0.008 0.000 0.842 405 D CB -0.280 40.557 40.800 0.061 0.000 0.948 405 D HN 0.279 nan 8.370 nan 0.000 0.472 406 M N 0.728 120.285 119.600 -0.071 0.000 2.117 406 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 406 M C 1.797 178.034 176.300 -0.106 0.000 1.065 406 M CA 1.149 56.397 55.300 -0.087 0.000 1.114 406 M CB -0.307 32.231 32.600 -0.103 0.000 1.361 406 M HN -0.133 nan 8.290 nan 0.000 0.408 407 V N 1.059 120.892 119.914 -0.134 0.000 2.323 407 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 407 V C 2.614 178.631 176.094 -0.129 0.000 1.041 407 V CA 1.414 63.624 62.300 -0.151 0.000 1.025 407 V CB -0.827 30.881 31.823 -0.192 0.000 0.656 407 V HN 0.470 nan 8.190 nan 0.000 0.451 408 L N 0.699 121.845 121.223 -0.127 0.000 2.127 408 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 408 L C 2.579 179.407 176.870 -0.070 0.000 1.089 408 L CA 1.658 56.439 54.840 -0.100 0.000 0.757 408 L CB -1.085 40.916 42.059 -0.098 0.000 0.899 408 L HN 0.472 nan 8.230 nan 0.000 0.434 409 G N -0.210 108.551 108.800 -0.066 0.000 2.394 409 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.214 409 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.214 409 G C 1.693 176.556 174.900 -0.061 0.000 1.176 409 G CA 0.482 45.550 45.100 -0.053 0.000 0.786 409 G HN 0.205 nan 8.290 nan 0.000 0.533 410 K N -0.324 120.031 120.400 -0.075 0.000 2.097 410 K HA 0.132 4.452 4.320 -0.000 0.000 0.206 410 K C 2.321 178.872 176.600 -0.081 0.000 1.049 410 K CA 0.785 57.024 56.287 -0.080 0.000 0.933 410 K CB -0.187 32.257 32.500 -0.094 0.000 0.717 410 K HN 0.280 nan 8.250 nan 0.000 0.442 411 L N -0.312 120.862 121.223 -0.082 0.000 2.529 411 L HA 0.087 4.427 4.340 -0.000 0.000 0.223 411 L C 0.144 176.978 176.870 -0.060 0.000 1.113 411 L CA -0.032 54.762 54.840 -0.077 0.000 0.861 411 L CB 0.159 42.172 42.059 -0.078 0.000 1.012 411 L HN 0.034 nan 8.230 nan 0.000 0.461 412 S N 0.086 115.754 115.700 -0.053 0.000 3.749 412 S HA -0.106 4.364 4.470 -0.000 0.000 0.348 412 S C -0.118 174.465 174.600 -0.028 0.000 1.045 412 S CA 0.610 58.786 58.200 -0.039 0.000 1.051 412 S CB -1.923 61.253 63.200 -0.040 0.000 0.898 412 S HN 0.370 nan 8.310 nan 0.000 0.472 413 V N -2.129 117.767 119.914 -0.030 0.000 2.876 413 V HA 0.938 5.058 4.120 -0.000 0.000 0.312 413 V C -2.368 173.716 176.094 -0.016 0.000 1.085 413 V CA -2.420 59.870 62.300 -0.017 0.000 0.945 413 V CB 2.123 33.938 31.823 -0.014 0.000 1.017 413 V HN 0.042 nan 8.190 nan 0.000 0.428 414 P HA 0.298 nan 4.420 nan 0.000 0.274 414 P C 0.763 178.069 177.300 0.010 0.000 1.246 414 P CA 0.249 63.359 63.100 0.016 0.000 0.795 414 P CB 1.379 33.100 31.700 0.036 0.000 1.006 415 A N 1.456 124.288 122.820 0.019 0.000 1.972 415 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 415 A C 1.909 179.535 177.584 0.070 0.000 1.169 415 A CA 2.277 54.311 52.037 -0.005 0.000 0.635 415 A CB -1.997 17.019 19.000 0.026 0.000 0.810 415 A HN 0.694 nan 8.150 nan 0.000 0.446 416 T N -2.513 112.113 114.554 0.119 0.000 3.098 416 T HA 0.198 4.547 4.350 -0.000 0.000 0.266 416 T C 1.494 176.313 174.700 0.198 0.000 1.145 416 T CA 1.104 63.333 62.100 0.216 0.000 1.092 416 T CB -0.294 68.685 68.868 0.185 0.000 0.908 416 T HN 0.529 nan 8.240 nan 0.000 0.526 417 A N 0.780 123.662 122.820 0.104 0.000 2.208 417 A HA 0.436 4.756 4.320 -0.000 0.000 0.209 417 A C 2.130 179.759 177.584 0.075 0.000 1.161 417 A CA 0.140 52.230 52.037 0.088 0.000 0.782 417 A CB -0.580 18.448 19.000 0.047 0.000 0.816 417 A HN 0.567 nan 8.150 nan 0.000 0.477 418 L N -0.639 120.608 121.223 0.041 0.000 2.313 418 L HA -0.011 4.329 4.340 -0.000 0.000 0.214 418 L C 0.530 177.468 176.870 0.114 0.000 1.119 418 L CA 0.166 54.987 54.840 -0.031 0.000 0.809 418 L CB -0.400 41.495 42.059 -0.273 0.000 0.933 418 L HN 0.397 nan 8.230 nan 0.000 0.449 419 H N 1.398 120.679 119.070 0.351 0.000 3.563 419 H HA 0.189 4.745 4.556 -0.000 0.000 0.219 419 H C 0.200 175.656 175.328 0.213 0.000 1.771 419 H CA 0.370 56.608 56.048 0.317 0.000 1.458 419 H CB -0.424 29.453 29.762 0.190 0.000 1.796 419 H HN 0.277 nan 8.280 nan 0.000 0.652 420 S N -0.928 114.932 115.700 0.267 0.000 2.627 420 S HA 0.078 4.548 4.470 -0.000 0.000 0.268 420 S C 0.833 175.551 174.600 0.197 0.000 1.130 420 S CA -0.701 57.632 58.200 0.222 0.000 0.819 420 S CB 1.244 64.564 63.200 0.200 0.000 1.100 420 S HN 0.132 nan 8.310 nan 0.000 0.465 421 T N 1.114 115.836 114.554 0.280 0.000 2.867 421 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 421 T C 1.682 176.539 174.700 0.261 0.000 1.057 421 T CA 1.628 63.917 62.100 0.314 0.000 1.136 421 T CB -0.545 68.662 68.868 0.564 0.000 0.874 421 T HN 0.497 nan 8.240 nan 0.000 0.466 422 L N 1.368 122.746 121.223 0.259 0.000 2.056 422 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 422 L C 2.529 179.399 176.870 0.001 0.000 1.078 422 L CA 1.898 56.796 54.840 0.098 0.000 0.749 422 L CB -1.242 40.899 42.059 0.137 0.000 0.901 422 L HN 0.273 nan 8.230 nan 0.000 0.433 423 G N -1.100 107.709 108.800 0.015 0.000 2.421 423 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.216 423 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.216 423 G C 1.807 176.636 174.900 -0.118 0.000 1.171 423 G CA 0.735 45.786 45.100 -0.083 0.000 0.775 423 G HN 0.374 nan 8.290 nan 0.000 0.543 424 R N -0.319 120.146 120.500 -0.058 0.000 2.117 424 R HA -0.109 4.231 4.340 -0.000 0.000 0.243 424 R C 2.619 178.885 176.300 -0.056 0.000 1.143 424 R CA 2.053 58.097 56.100 -0.093 0.000 0.968 424 R CB -0.406 29.808 30.300 -0.144 0.000 0.863 424 R HN 0.356 nan 8.270 nan 0.000 0.444 425 T N -0.108 114.453 114.554 0.011 0.000 2.812 425 T HA 0.001 4.351 4.350 -0.000 0.000 0.264 425 T C 1.709 176.366 174.700 -0.072 0.000 1.042 425 T CA 1.071 63.207 62.100 0.060 0.000 1.140 425 T CB -0.148 68.746 68.868 0.042 0.000 0.870 425 T HN 0.440 nan 8.240 nan 0.000 0.445 426 A N 1.649 124.380 122.820 -0.148 0.000 1.873 426 A HA 0.180 4.500 4.320 -0.000 0.000 0.215 426 A C 2.662 180.102 177.584 -0.240 0.000 1.186 426 A CA 1.796 53.700 52.037 -0.221 0.000 0.616 426 A CB -1.214 17.654 19.000 -0.220 0.000 0.823 426 A HN 0.480 nan 8.150 nan 0.000 0.442 427 A N -0.128 122.554 122.820 -0.230 0.000 1.917 427 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 427 A C 2.234 179.712 177.584 -0.177 0.000 1.182 427 A CA 2.110 54.011 52.037 -0.227 0.000 0.633 427 A CB -0.566 18.276 19.000 -0.264 0.000 0.819 427 A HN 0.599 nan 8.150 nan 0.000 0.448 428 R N -0.708 119.679 120.500 -0.188 0.000 2.083 428 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 428 R C 2.265 178.432 176.300 -0.222 0.000 1.137 428 R CA 1.843 57.778 56.100 -0.274 0.000 0.951 428 R CB -0.758 29.394 30.300 -0.246 0.000 0.851 428 R HN 0.449 nan 8.270 nan 0.000 0.434 429 G N 0.857 109.492 108.800 -0.275 0.000 2.402 429 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 429 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 429 G C 1.501 176.162 174.900 -0.399 0.000 1.162 429 G CA 0.853 45.606 45.100 -0.579 0.000 0.777 429 G HN 0.287 nan 8.290 nan 0.000 0.539 430 I N 1.592 121.974 120.570 -0.313 0.000 2.113 430 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 430 I C 2.985 178.957 176.117 -0.243 0.000 1.064 430 I CA 2.128 63.262 61.300 -0.277 0.000 1.320 430 I CB -0.287 37.569 38.000 -0.239 0.000 1.028 430 I HN 0.514 nan 8.210 nan 0.000 0.406 431 E N 0.065 120.210 120.200 -0.091 0.000 2.208 431 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 431 E C 1.881 178.611 176.600 0.216 0.000 0.988 431 E CA 1.499 57.924 56.400 0.041 0.000 0.828 431 E CB -0.467 29.456 29.700 0.372 0.000 0.763 431 E HN 0.359 nan 8.360 nan 0.000 0.478 432 T N 1.397 116.094 114.554 0.238 0.000 2.684 432 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 432 T C 2.090 176.844 174.700 0.090 0.000 1.036 432 T CA 1.746 64.017 62.100 0.286 0.000 1.148 432 T CB -0.410 68.654 68.868 0.328 0.000 0.863 432 T HN 0.423 nan 8.240 nan 0.000 0.436 433 A N 0.962 123.740 122.820 -0.070 0.000 1.940 433 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 433 A C 2.314 179.819 177.584 -0.133 0.000 1.176 433 A CA 1.313 53.273 52.037 -0.129 0.000 0.631 433 A CB -0.793 18.079 19.000 -0.213 0.000 0.814 433 A HN 0.545 nan 8.150 nan 0.000 0.446 434 I N -0.758 119.714 120.570 -0.163 0.000 2.286 434 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 434 I C 2.340 178.399 176.117 -0.096 0.000 1.104 434 I CA 0.876 62.053 61.300 -0.205 0.000 1.397 434 I CB -0.287 37.443 38.000 -0.449 0.000 1.072 434 I HN 0.150 nan 8.210 nan 0.000 0.417 435 V N 0.255 120.196 119.914 0.045 0.000 2.287 435 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 435 V C 2.621 178.637 176.094 -0.130 0.000 1.053 435 V CA 1.902 64.192 62.300 -0.017 0.000 1.027 435 V CB -0.584 31.306 31.823 0.112 0.000 0.646 435 V HN 0.571 nan 8.190 nan 0.000 0.447 436 c N 0.155 118.717 118.600 -0.062 0.000 2.401 436 c HA -0.176 4.394 4.570 -0.000 0.000 0.276 436 c C 3.014 177.004 174.090 -0.167 0.000 1.233 436 c CA 1.009 57.287 56.329 -0.084 0.000 1.753 436 c CB -1.308 41.178 42.510 -0.040 0.000 2.029 436 c HN 0.645 nan 8.230 nan 0.000 0.478 437 A N 0.046 122.745 122.820 -0.201 0.000 2.121 437 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 437 A C 1.803 179.183 177.584 -0.340 0.000 1.154 437 A CA 1.400 53.300 52.037 -0.228 0.000 0.679 437 A CB -0.371 18.505 19.000 -0.206 0.000 0.795 437 A HN 0.729 nan 8.150 nan 0.000 0.458 438 N N -1.030 117.354 118.700 -0.527 0.000 2.282 438 N HA 0.062 4.802 4.740 -0.000 0.000 0.185 438 N C 1.359 176.322 175.510 -0.912 0.000 1.099 438 N CA 0.192 52.674 53.050 -0.947 0.000 0.878 438 N CB -0.006 37.474 38.487 -1.680 0.000 0.993 438 N HN 0.283 nan 8.380 nan 0.000 0.481 439 M N 1.183 120.509 119.600 -0.456 0.000 2.080 439 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 439 M C 2.073 178.328 176.300 -0.076 0.000 1.068 439 M CA 1.414 56.635 55.300 -0.132 0.000 1.109 439 M CB -1.025 31.533 32.600 -0.070 0.000 1.342 439 M HN 0.199 nan 8.290 nan 0.000 0.405 440 E N 0.372 120.495 120.200 -0.130 0.000 2.085 440 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 440 E C 2.105 178.668 176.600 -0.063 0.000 0.994 440 E CA 1.584 57.941 56.400 -0.072 0.000 0.801 440 E CB 0.030 29.680 29.700 -0.083 0.000 0.743 440 E HN 0.444 nan 8.360 nan 0.000 0.453 441 K N -0.290 120.008 120.400 -0.169 0.000 2.025 441 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 441 K C 1.907 178.514 176.600 0.011 0.000 1.049 441 K CA 1.516 57.718 56.287 -0.141 0.000 0.933 441 K CB -0.191 32.138 32.500 -0.286 0.000 0.714 441 K HN 0.214 nan 8.250 nan 0.000 0.438 442 W N 1.338 122.622 121.300 -0.027 0.000 2.355 442 W HA -0.108 4.552 4.660 -0.000 0.000 0.309 442 W C 2.012 178.541 176.519 0.017 0.000 1.206 442 W CA 0.595 57.932 57.345 -0.014 0.000 1.284 442 W CB -0.937 28.501 29.460 -0.036 0.000 1.145 442 W HN 0.103 nan 8.180 nan 0.000 0.502 443 I N 0.530 121.266 120.570 0.276 0.000 2.127 443 I HA -0.364 3.806 4.170 -0.000 0.000 0.241 443 I C 2.484 178.678 176.117 0.128 0.000 1.075 443 I CA 1.685 63.111 61.300 0.210 0.000 1.334 443 I CB -0.693 37.439 38.000 0.221 0.000 1.040 443 I HN -0.105 nan 8.210 nan 0.000 0.405 444 K N 0.266 120.723 120.400 0.095 0.000 2.103 444 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 444 K C 2.104 178.744 176.600 0.067 0.000 1.048 444 K CA 1.658 57.983 56.287 0.063 0.000 0.930 444 K CB -0.201 32.321 32.500 0.036 0.000 0.716 444 K HN 0.372 nan 8.250 nan 0.000 0.444 445 E N 0.691 120.947 120.200 0.092 0.000 2.077 445 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 445 E C 2.021 178.663 176.600 0.070 0.000 0.989 445 E CA 1.018 57.471 56.400 0.089 0.000 0.800 445 E CB 0.051 29.831 29.700 0.133 0.000 0.746 445 E HN 0.243 nan 8.360 nan 0.000 0.452 446 M N -0.137 119.506 119.600 0.072 0.000 2.236 446 M HA -0.052 4.428 4.480 -0.000 0.000 0.266 446 M C 2.239 178.556 176.300 0.029 0.000 1.070 446 M CA 1.211 56.535 55.300 0.039 0.000 1.137 446 M CB 0.006 32.617 32.600 0.019 0.000 1.378 446 M HN 0.217 nan 8.290 nan 0.000 0.426 447 A N 0.654 123.495 122.820 0.036 0.000 1.902 447 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 447 A C 1.601 179.203 177.584 0.030 0.000 1.181 447 A CA 2.112 54.167 52.037 0.030 0.000 0.623 447 A CB -0.802 18.221 19.000 0.038 0.000 0.818 447 A HN 0.496 nan 8.150 nan 0.000 0.443 448 D N -0.635 119.785 120.400 0.034 0.000 2.084 448 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 448 D C 2.294 178.612 176.300 0.030 0.000 0.985 448 D CA 1.634 55.652 54.000 0.030 0.000 0.826 448 D CB -0.619 40.200 40.800 0.031 0.000 0.978 448 D HN 0.401 nan 8.370 nan 0.000 0.456 449 S N 0.051 115.771 115.700 0.032 0.000 2.359 449 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 449 S C 2.132 176.752 174.600 0.032 0.000 1.035 449 S CA 1.936 60.155 58.200 0.032 0.000 1.018 449 S CB -0.612 62.607 63.200 0.031 0.000 0.876 449 S HN 0.323 nan 8.310 nan 0.000 0.448 450 G N 0.527 109.346 108.800 0.031 0.000 2.422 450 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 450 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 450 G C 1.661 176.585 174.900 0.040 0.000 1.146 450 G CA 0.898 46.020 45.100 0.037 0.000 0.769 450 G HN 0.706 nan 8.290 nan 0.000 0.547 451 A N 0.323 123.163 122.820 0.033 0.000 1.969 451 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 451 A C 2.193 179.794 177.584 0.028 0.000 1.169 451 A CA 1.972 54.027 52.037 0.029 0.000 0.635 451 A CB -0.312 18.703 19.000 0.025 0.000 0.810 451 A HN 0.387 nan 8.150 nan 0.000 0.445 452 K N -0.801 119.616 120.400 0.029 0.000 2.062 452 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 452 K C -0.467 176.150 176.600 0.030 0.000 1.051 452 K CA 1.423 57.726 56.287 0.027 0.000 0.941 452 K CB 0.071 32.587 32.500 0.026 0.000 0.719 452 K HN 0.540 nan 8.250 nan 0.000 0.440 453 D N -1.291 119.132 120.400 0.037 0.000 2.871 453 D HA -0.007 4.633 4.640 -0.000 0.000 0.209 453 D C -1.160 175.178 176.300 0.064 0.000 1.292 453 D CA -0.630 53.397 54.000 0.045 0.000 0.869 453 D CB 0.559 41.383 40.800 0.040 0.000 1.663 453 D HN 0.259 nan 8.370 nan 0.000 0.557 454 N N 1.704 120.455 118.700 0.086 0.000 2.327 454 N HA 0.111 4.851 4.740 -0.000 0.000 0.231 454 N C -0.527 175.114 175.510 0.219 0.000 1.130 454 N CA -0.590 52.545 53.050 0.142 0.000 0.845 454 N CB 0.488 39.076 38.487 0.168 0.000 1.073 454 N HN 0.147 nan 8.380 nan 0.000 0.496 455 T N 1.198 115.843 114.554 0.151 0.000 2.867 455 T HA 0.009 4.359 4.350 -0.000 0.000 0.297 455 T C 0.642 175.416 174.700 0.124 0.000 0.989 455 T CA -0.024 62.173 62.100 0.162 0.000 1.159 455 T CB 1.156 70.083 68.868 0.099 0.000 0.928 455 T HN 0.260 nan 8.240 nan 0.000 0.538 456 L N 3.283 124.579 121.223 0.121 0.000 2.902 456 L HA 0.457 4.797 4.340 -0.000 0.000 0.254 456 L C 0.214 177.060 176.870 -0.039 0.000 1.115 456 L CA 0.363 55.171 54.840 -0.055 0.000 0.947 456 L CB 0.745 42.573 42.059 -0.385 0.000 1.369 456 L HN 0.707 nan 8.230 nan 0.000 0.538 457 C N 0.433 119.765 119.300 0.053 0.000 2.547 457 C HA 0.869 5.329 4.460 -0.000 0.000 0.313 457 C C 0.253 175.312 174.990 0.115 0.000 1.191 457 C CA -0.402 58.660 59.018 0.074 0.000 1.474 457 C CB 0.535 28.336 27.740 0.102 0.000 2.081 457 C HN 0.480 nan 8.230 nan 0.000 0.476 458 A N 4.912 127.803 122.820 0.119 0.000 2.281 458 A HA 0.739 5.059 4.320 -0.000 0.000 0.329 458 A C -0.471 177.244 177.584 0.219 0.000 1.122 458 A CA -0.522 51.597 52.037 0.136 0.000 0.850 458 A CB 0.655 19.717 19.000 0.102 0.000 1.207 458 A HN 0.886 nan 8.150 nan 0.000 0.495 459 K N 0.701 121.203 120.400 0.171 0.000 2.219 459 K HA 0.345 4.665 4.320 -0.000 0.000 0.258 459 K C -0.658 176.121 176.600 0.297 0.000 1.008 459 K CA 0.148 56.527 56.287 0.154 0.000 0.928 459 K CB 0.616 33.152 32.500 0.060 0.000 0.983 459 K HN 0.819 nan 8.250 nan 0.000 0.484 460 W N -0.072 121.237 121.300 0.014 0.000 2.982 460 W HA 0.395 5.055 4.660 -0.000 0.000 0.344 460 W C -1.652 174.875 176.519 0.013 0.000 1.215 460 W CA -0.685 56.667 57.345 0.011 0.000 1.182 460 W CB 0.727 30.193 29.460 0.009 0.000 1.437 460 W HN 0.502 nan 8.180 nan 0.000 0.570 461 E N 1.565 121.896 120.200 0.218 0.000 2.246 461 E HA 0.302 4.652 4.350 -0.000 0.000 0.266 461 E C -0.900 175.862 176.600 0.270 0.000 0.880 461 E CA -1.326 55.089 56.400 0.024 0.000 0.762 461 E CB 2.818 32.526 29.700 0.014 0.000 1.180 461 E HN 0.282 nan 8.360 nan 0.000 0.416 462 M N 5.599 125.312 119.600 0.189 0.000 2.364 462 M HA 0.143 4.623 4.480 -0.000 0.000 0.342 462 M C -2.310 174.085 176.300 0.158 0.000 1.601 462 M CA -1.697 53.788 55.300 0.307 0.000 1.156 462 M CB 0.193 32.943 32.600 0.251 0.000 1.912 462 M HN 0.176 nan 8.290 nan 0.000 0.460 463 P HA 0.113 nan 4.420 nan 0.000 0.274 463 P C -0.334 177.009 177.300 0.072 0.000 1.231 463 P CA -0.084 63.069 63.100 0.088 0.000 0.790 463 P CB 0.764 32.510 31.700 0.077 0.000 0.951 464 E N 1.088 121.317 120.200 0.048 0.000 2.072 464 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 464 E C 0.252 176.873 176.600 0.036 0.000 0.982 464 E CA 1.066 57.490 56.400 0.040 0.000 0.803 464 E CB 0.225 29.941 29.700 0.027 0.000 0.755 464 E HN 0.596 nan 8.360 nan 0.000 0.453 465 E N -0.287 119.930 120.200 0.028 0.000 2.275 465 E HA 0.453 4.803 4.350 -0.000 0.000 0.270 465 E C -1.663 174.943 176.600 0.009 0.000 0.882 465 E CA -0.597 55.813 56.400 0.017 0.000 0.758 465 E CB 1.683 31.386 29.700 0.006 0.000 1.195 465 E HN 0.073 nan 8.360 nan 0.000 0.419 466 S N 2.701 118.402 115.700 0.003 0.000 2.627 466 S HA 0.400 4.870 4.470 -0.000 0.000 0.268 466 S C -2.084 172.498 174.600 -0.029 0.000 1.130 466 S CA -0.917 57.275 58.200 -0.014 0.000 0.819 466 S CB 0.877 64.082 63.200 0.009 0.000 1.100 466 S HN 0.554 nan 8.310 nan 0.000 0.465 467 K N 0.737 121.098 120.400 -0.064 0.000 2.443 467 K HA 0.870 5.190 4.320 -0.000 0.000 0.251 467 K C -0.356 176.255 176.600 0.018 0.000 0.972 467 K CA -0.944 55.302 56.287 -0.069 0.000 0.833 467 K CB 1.840 34.131 32.500 -0.347 0.000 1.317 467 K HN 0.848 nan 8.250 nan 0.000 0.441 468 G N 0.337 109.227 108.800 0.151 0.000 2.742 468 G HA2 0.458 4.418 3.960 -0.000 0.000 0.296 468 G HA3 0.458 4.418 3.960 -0.000 0.000 0.296 468 G C -2.042 172.903 174.900 0.075 0.000 1.436 468 G CA -0.670 44.494 45.100 0.108 0.000 0.928 468 G HN 0.450 nan 8.290 nan 0.000 0.520 469 V N 0.454 120.303 119.914 -0.108 0.000 2.680 469 V HA 0.919 5.039 4.120 -0.000 0.000 0.309 469 V C 0.296 176.091 176.094 -0.499 0.000 1.052 469 V CA 0.044 62.035 62.300 -0.514 0.000 0.908 469 V CB 1.862 33.142 31.823 -0.906 0.000 1.001 469 V HN 1.348 nan 8.190 nan 0.000 0.431 470 G N 6.447 114.907 108.800 -0.567 0.000 2.422 470 G HA2 0.632 4.592 3.960 -0.000 0.000 0.317 470 G HA3 0.632 4.592 3.960 -0.000 0.000 0.317 470 G C -1.215 173.347 174.900 -0.563 0.000 1.210 470 G CA -0.581 44.237 45.100 -0.469 0.000 0.930 470 G HN 0.743 nan 8.290 nan 0.000 0.468 471 L N 1.755 122.623 121.223 -0.592 0.000 2.317 471 L HA 0.809 5.149 4.340 -0.000 0.000 0.281 471 L C 0.293 176.838 176.870 -0.542 0.000 1.024 471 L CA -0.729 53.746 54.840 -0.609 0.000 0.810 471 L CB 1.971 43.575 42.059 -0.758 0.000 1.240 471 L HN 0.634 nan 8.230 nan 0.000 0.427 472 A N 1.991 124.683 122.820 -0.212 0.000 2.574 472 A HA 0.543 4.863 4.320 -0.000 0.000 0.297 472 A C -1.666 175.960 177.584 0.069 0.000 1.062 472 A CA -0.591 51.366 52.037 -0.132 0.000 0.686 472 A CB 1.714 20.581 19.000 -0.222 0.000 1.285 472 A HN 0.651 nan 8.150 nan 0.000 0.403 473 D N 1.435 121.886 120.400 0.086 0.000 2.443 473 D HA 0.572 5.212 4.640 -0.000 0.000 0.221 473 D C 0.549 176.923 176.300 0.124 0.000 1.097 473 D CA 0.524 54.587 54.000 0.104 0.000 0.865 473 D CB 1.223 42.120 40.800 0.163 0.000 1.034 473 D HN 0.833 nan 8.370 nan 0.000 0.511 474 A N 3.999 126.847 122.820 0.047 0.000 2.280 474 A HA 0.376 4.696 4.320 -0.000 0.000 0.268 474 A C -1.304 176.232 177.584 -0.080 0.000 1.111 474 A CA -0.928 51.119 52.037 0.016 0.000 0.814 474 A CB 0.165 19.129 19.000 -0.061 0.000 1.093 474 A HN 0.404 nan 8.150 nan 0.000 0.498 475 P HA -0.131 nan 4.420 nan 0.000 0.218 475 P C 1.081 178.341 177.300 -0.066 0.000 1.146 475 P CA 1.490 64.301 63.100 -0.481 0.000 0.813 475 P CB 0.100 31.568 31.700 -0.387 0.000 0.778 476 R N -2.077 118.413 120.500 -0.016 0.000 2.290 476 R HA 0.388 4.728 4.340 -0.000 0.000 0.197 476 R C 1.073 177.406 176.300 0.055 0.000 0.913 476 R CA 0.512 56.638 56.100 0.043 0.000 1.040 476 R CB 0.386 30.730 30.300 0.073 0.000 0.992 476 R HN 0.212 nan 8.270 nan 0.000 0.500 477 G N -0.189 108.628 108.800 0.028 0.000 2.320 477 G HA2 0.147 4.107 3.960 -0.000 0.000 0.274 477 G HA3 0.147 4.107 3.960 -0.000 0.000 0.274 477 G C -1.483 173.372 174.900 -0.075 0.000 1.324 477 G CA -0.639 44.454 45.100 -0.013 0.000 0.957 477 G HN 0.147 nan 8.290 nan 0.000 0.481 478 A N -0.292 122.361 122.820 -0.278 0.000 2.526 478 A HA 0.496 4.816 4.320 -0.000 0.000 0.267 478 A C 0.071 177.596 177.584 -0.097 0.000 1.095 478 A CA 0.912 52.614 52.037 -0.560 0.000 0.775 478 A CB -0.138 17.979 19.000 -1.472 0.000 1.036 478 A HN 2.041 nan 8.150 nan 0.000 0.510 479 L N 3.691 125.005 121.223 0.152 0.000 2.322 479 L HA 0.758 5.098 4.340 -0.000 0.000 0.281 479 L C 0.021 177.097 176.870 0.343 0.000 1.014 479 L CA 0.230 55.221 54.840 0.252 0.000 0.815 479 L CB 2.074 44.149 42.059 0.026 0.000 1.247 479 L HN 0.654 nan 8.230 nan 0.000 0.421 480 S N 2.267 118.192 115.700 0.375 0.000 2.571 480 S HA 0.591 5.061 4.470 -0.000 0.000 0.284 480 S C -0.940 173.722 174.600 0.103 0.000 1.128 480 S CA -0.729 57.503 58.200 0.054 0.000 0.970 480 S CB 0.852 64.084 63.200 0.053 0.000 1.039 480 S HN 0.787 nan 8.310 nan 0.000 0.485 481 H N 0.830 119.653 119.070 -0.411 0.000 2.469 481 H HA 0.480 5.036 4.556 -0.000 0.000 0.342 481 H C -1.455 173.443 175.328 -0.717 0.000 1.115 481 H CA -0.741 55.120 56.048 -0.311 0.000 1.204 481 H CB 1.234 30.940 29.762 -0.094 0.000 1.492 481 H HN 0.626 nan 8.280 nan 0.000 0.499 482 W N 4.043 125.088 121.300 -0.425 0.000 2.619 482 W HA 0.462 5.122 4.660 -0.000 0.000 0.327 482 W C -0.732 175.448 176.519 -0.566 0.000 1.027 482 W CA -0.533 56.551 57.345 -0.435 0.000 1.233 482 W CB 1.044 30.229 29.460 -0.460 0.000 1.370 482 W HN 0.304 nan 8.180 nan 0.000 0.453 483 I N 3.421 123.893 120.570 -0.163 0.000 2.530 483 I HA 0.545 4.715 4.170 -0.000 0.000 0.297 483 I C -0.388 175.796 176.117 0.112 0.000 1.011 483 I CA -1.276 59.917 61.300 -0.178 0.000 1.107 483 I CB 1.304 39.191 38.000 -0.189 0.000 1.285 483 I HN 0.398 nan 8.210 nan 0.000 0.436 484 R N 7.606 128.169 120.500 0.104 0.000 2.393 484 R HA 0.573 4.913 4.340 -0.000 0.000 0.315 484 R C -1.201 175.144 176.300 0.075 0.000 0.952 484 R CA -0.719 55.427 56.100 0.077 0.000 0.842 484 R CB 1.871 32.215 30.300 0.074 0.000 1.163 484 R HN 0.554 nan 8.270 nan 0.000 0.450 485 I N 2.911 123.513 120.570 0.053 0.000 2.336 485 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 485 I C -0.057 176.084 176.117 0.041 0.000 0.991 485 I CA -0.396 60.941 61.300 0.060 0.000 1.227 485 I CB 1.455 39.493 38.000 0.065 0.000 1.366 485 I HN 0.308 nan 8.210 nan 0.000 0.466 486 K N 3.987 124.413 120.400 0.044 0.000 2.482 486 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 486 K C 0.375 176.996 176.600 0.035 0.000 0.936 486 K CA -0.327 55.979 56.287 0.032 0.000 0.791 486 K CB 1.887 34.403 32.500 0.026 0.000 1.213 486 K HN 0.779 nan 8.250 nan 0.000 0.428 487 G N 3.347 112.165 108.800 0.031 0.000 2.203 487 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 487 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 487 G C 0.082 175.006 174.900 0.040 0.000 1.012 487 G CA 0.899 46.017 45.100 0.031 0.000 0.749 487 G HN 0.850 nan 8.290 nan 0.000 0.512 488 K N -2.534 117.896 120.400 0.050 0.000 3.341 488 K HA -0.195 4.125 4.320 -0.000 0.000 0.305 488 K C 0.677 177.321 176.600 0.074 0.000 1.270 488 K CA 1.850 58.179 56.287 0.069 0.000 0.897 488 K CB -0.572 31.968 32.500 0.066 0.000 1.264 488 K HN 0.496 nan 8.250 nan 0.000 0.468 489 K N 0.242 120.679 120.400 0.063 0.000 2.400 489 K HA 0.461 4.781 4.320 -0.000 0.000 0.246 489 K C 0.122 176.764 176.600 0.069 0.000 0.995 489 K CA -0.897 55.426 56.287 0.060 0.000 0.840 489 K CB 1.012 33.537 32.500 0.042 0.000 1.293 489 K HN 0.016 nan 8.250 nan 0.000 0.445 490 I N 2.052 122.664 120.570 0.070 0.000 2.578 490 I HA -0.103 4.067 4.170 -0.000 0.000 0.286 490 I C 1.180 177.344 176.117 0.079 0.000 1.126 490 I CA 0.422 61.782 61.300 0.100 0.000 1.380 490 I CB 0.270 38.329 38.000 0.098 0.000 1.408 490 I HN 0.613 nan 8.210 nan 0.000 0.532 491 D N 4.861 125.313 120.400 0.087 0.000 2.197 491 D HA -0.029 4.611 4.640 -0.000 0.000 0.212 491 D C 0.387 176.737 176.300 0.085 0.000 0.963 491 D CA 0.977 55.018 54.000 0.068 0.000 0.864 491 D CB 0.428 41.261 40.800 0.055 0.000 1.009 491 D HN 0.452 nan 8.370 nan 0.000 0.479 492 N N -1.099 117.669 118.700 0.114 0.000 2.264 492 N HA 0.321 5.061 4.740 -0.000 0.000 0.288 492 N C -2.102 173.525 175.510 0.194 0.000 1.094 492 N CA -0.607 52.524 53.050 0.135 0.000 0.817 492 N CB 1.203 39.757 38.487 0.111 0.000 1.604 492 N HN -0.021 nan 8.380 nan 0.000 0.473 493 F N 2.150 122.130 119.950 0.051 0.000 2.617 493 F HA 0.439 4.966 4.527 -0.000 0.000 0.325 493 F C -1.091 174.725 175.800 0.028 0.000 1.179 493 F CA -0.427 57.598 58.000 0.041 0.000 0.965 493 F CB 1.324 40.311 39.000 -0.020 0.000 1.232 493 F HN 0.253 nan 8.300 nan 0.000 0.461 494 Q N 5.927 125.774 119.800 0.079 0.000 2.340 494 Q HA 0.493 4.833 4.340 -0.000 0.000 0.268 494 Q C -1.451 174.628 176.000 0.131 0.000 1.031 494 Q CA -0.964 54.912 55.803 0.121 0.000 0.804 494 Q CB 2.986 31.743 28.738 0.031 0.000 1.286 494 Q HN 0.601 nan 8.270 nan 0.000 0.448 495 L N 1.949 123.205 121.223 0.054 0.000 2.282 495 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 495 L C -0.397 176.509 176.870 0.060 0.000 1.033 495 L CA -0.530 54.264 54.840 -0.077 0.000 0.807 495 L CB 1.715 43.417 42.059 -0.594 0.000 1.209 495 L HN 0.274 nan 8.230 nan 0.000 0.423 496 V N 4.582 124.656 119.914 0.265 0.000 2.325 496 V HA 0.455 4.575 4.120 -0.000 0.000 0.280 496 V C -0.136 176.172 176.094 0.357 0.000 1.016 496 V CA -0.686 61.770 62.300 0.260 0.000 0.818 496 V CB 1.503 33.484 31.823 0.263 0.000 1.019 496 V HN 0.431 nan 8.190 nan 0.000 0.434 497 V N 7.020 127.119 119.914 0.308 0.000 2.612 497 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 497 V C -1.113 175.218 176.094 0.396 0.000 1.046 497 V CA -1.643 60.870 62.300 0.354 0.000 0.946 497 V CB 1.964 34.008 31.823 0.368 0.000 1.003 497 V HN 0.530 nan 8.190 nan 0.000 0.459 498 P HA -0.177 nan 4.420 nan 0.000 0.217 498 P C 1.652 179.153 177.300 0.336 0.000 1.162 498 P CA 1.655 64.962 63.100 0.345 0.000 0.901 498 P CB 0.160 31.969 31.700 0.181 0.000 0.793 499 S N -0.939 114.922 115.700 0.268 0.000 2.419 499 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 499 S C 1.869 176.594 174.600 0.208 0.000 1.016 499 S CA 1.745 60.084 58.200 0.231 0.000 0.974 499 S CB -1.191 62.137 63.200 0.213 0.000 0.786 499 S HN 0.350 nan 8.310 nan 0.000 0.492 500 T N 0.580 115.262 114.554 0.212 0.000 2.708 500 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 500 T C 1.343 176.072 174.700 0.048 0.000 1.037 500 T CA 1.213 63.376 62.100 0.106 0.000 1.146 500 T CB -0.446 68.457 68.868 0.059 0.000 0.865 500 T HN 0.548 nan 8.240 nan 0.000 0.435 501 W N 2.026 123.373 121.300 0.078 0.000 2.333 501 W HA -0.079 4.581 4.660 -0.000 0.000 0.316 501 W C 2.525 179.056 176.519 0.021 0.000 1.215 501 W CA 0.649 58.017 57.345 0.038 0.000 1.278 501 W CB -0.413 29.062 29.460 0.025 0.000 1.154 501 W HN 0.181 nan 8.180 nan 0.000 0.486 502 N N -0.457 118.414 118.700 0.285 0.000 2.207 502 N HA -0.028 4.712 4.740 -0.000 0.000 0.182 502 N C 1.209 176.680 175.510 -0.064 0.000 1.020 502 N CA 1.150 54.276 53.050 0.126 0.000 0.858 502 N CB -0.467 38.159 38.487 0.233 0.000 0.991 502 N HN 0.143 nan 8.380 nan 0.000 0.427 503 L N -0.236 120.993 121.223 0.010 0.000 3.069 503 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 503 L C 1.102 177.991 176.870 0.031 0.000 1.201 503 L CA -0.311 54.517 54.840 -0.019 0.000 1.015 503 L CB 0.726 42.799 42.059 0.023 0.000 1.371 503 L HN -0.074 nan 8.230 nan 0.000 0.574 504 G N 0.697 109.512 108.800 0.025 0.000 2.716 504 G HA2 0.305 4.265 3.960 -0.000 0.000 0.251 504 G HA3 0.305 4.265 3.960 -0.000 0.000 0.251 504 G C -2.340 172.554 174.900 -0.010 0.000 1.224 504 G CA -0.526 44.578 45.100 0.007 0.000 0.891 504 G HN -0.077 nan 8.290 nan 0.000 0.561 505 P HA 0.256 nan 4.420 nan 0.000 0.323 505 P C -0.140 177.122 177.300 -0.064 0.000 1.309 505 P CA -0.747 62.297 63.100 -0.094 0.000 0.739 505 P CB 0.818 32.209 31.700 -0.515 0.000 1.454 506 R N -1.078 119.370 120.500 -0.086 0.000 2.738 506 R HA 0.465 4.805 4.340 -0.000 0.000 0.268 506 R C 1.123 177.412 176.300 -0.018 0.000 1.062 506 R CA 0.152 56.150 56.100 -0.169 0.000 1.158 506 R CB -0.456 29.526 30.300 -0.530 0.000 1.046 506 R HN 0.560 nan 8.270 nan 0.000 0.493 507 G N -0.287 108.527 108.800 0.024 0.000 2.531 507 G HA2 0.360 4.320 3.960 -0.000 0.000 0.281 507 G HA3 0.360 4.320 3.960 -0.000 0.000 0.281 507 G C 0.605 175.631 174.900 0.209 0.000 1.382 507 G CA -0.073 45.092 45.100 0.108 0.000 1.045 507 G HN 0.615 nan 8.290 nan 0.000 0.533 508 A N -1.266 121.657 122.820 0.172 0.000 2.024 508 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 508 A C 2.099 179.775 177.584 0.154 0.000 1.164 508 A CA 1.764 53.887 52.037 0.143 0.000 0.643 508 A CB -0.366 18.683 19.000 0.081 0.000 0.806 508 A HN 0.602 nan 8.150 nan 0.000 0.451 509 Q N -1.532 118.346 119.800 0.131 0.000 2.365 509 Q HA 0.309 4.649 4.340 -0.000 0.000 0.203 509 Q C 1.003 177.059 176.000 0.093 0.000 0.929 509 Q CA 0.341 56.202 55.803 0.097 0.000 0.948 509 Q CB 0.142 28.921 28.738 0.067 0.000 1.043 509 Q HN 0.838 nan 8.270 nan 0.000 0.505 510 G N 2.263 111.142 108.800 0.132 0.000 2.143 510 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 510 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 510 G C -0.489 174.330 174.900 -0.136 0.000 0.991 510 G CA 0.317 45.400 45.100 -0.028 0.000 0.689 510 G HN 0.517 nan 8.290 nan 0.000 0.522 511 D N 0.381 120.737 120.400 -0.074 0.000 2.264 511 D HA 0.398 5.038 4.640 -0.000 0.000 0.250 511 D C 0.418 176.649 176.300 -0.115 0.000 1.113 511 D CA -0.346 53.607 54.000 -0.078 0.000 0.871 511 D CB 1.228 42.014 40.800 -0.023 0.000 1.167 511 D HN 0.273 nan 8.370 nan 0.000 0.447 512 K N 0.993 121.310 120.400 -0.138 0.000 2.355 512 K HA 0.137 4.457 4.320 -0.000 0.000 0.270 512 K C 0.788 177.330 176.600 -0.096 0.000 1.003 512 K CA -0.342 55.851 56.287 -0.156 0.000 0.957 512 K CB 0.647 33.032 32.500 -0.191 0.000 0.939 512 K HN 0.662 nan 8.250 nan 0.000 0.482 513 S N 2.324 117.971 115.700 -0.089 0.000 2.608 513 S HA 0.107 4.577 4.470 -0.000 0.000 0.261 513 S C -1.861 172.695 174.600 -0.074 0.000 1.314 513 S CA -1.215 56.950 58.200 -0.058 0.000 0.992 513 S CB 0.760 63.928 63.200 -0.053 0.000 0.935 513 S HN 0.332 nan 8.310 nan 0.000 0.564 514 P HA -0.125 nan 4.420 nan 0.000 0.215 514 P C 1.699 178.890 177.300 -0.183 0.000 1.157 514 P CA 0.782 63.862 63.100 -0.033 0.000 0.874 514 P CB -0.159 31.579 31.700 0.063 0.000 0.790 515 V N -0.081 119.537 119.914 -0.492 0.000 2.427 515 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 515 V C 2.037 178.003 176.094 -0.212 0.000 1.051 515 V CA 1.975 63.905 62.300 -0.616 0.000 1.048 515 V CB -0.917 30.511 31.823 -0.659 0.000 0.666 515 V HN 0.109 nan 8.190 nan 0.000 0.456 516 E N -0.505 119.598 120.200 -0.161 0.000 2.107 516 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 516 E C 2.119 178.647 176.600 -0.119 0.000 0.982 516 E CA 1.318 57.634 56.400 -0.139 0.000 0.809 516 E CB -0.049 29.543 29.700 -0.181 0.000 0.756 516 E HN 0.635 nan 8.360 nan 0.000 0.459 517 E N 1.099 121.245 120.200 -0.090 0.000 2.047 517 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 517 E C 1.904 178.511 176.600 0.011 0.000 0.987 517 E CA 1.289 57.658 56.400 -0.051 0.000 0.799 517 E CB -0.181 29.498 29.700 -0.034 0.000 0.752 517 E HN 0.215 nan 8.360 nan 0.000 0.449 518 A N 0.382 123.249 122.820 0.077 0.000 1.978 518 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 518 A C 2.226 179.899 177.584 0.147 0.000 1.170 518 A CA 1.247 53.395 52.037 0.185 0.000 0.636 518 A CB -0.664 18.587 19.000 0.418 0.000 0.810 518 A HN 0.357 nan 8.150 nan 0.000 0.448 519 L N 0.108 121.382 121.223 0.084 0.000 2.156 519 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 519 L C 0.196 177.090 176.870 0.039 0.000 1.095 519 L CA -0.097 54.788 54.840 0.075 0.000 0.770 519 L CB -0.351 41.732 42.059 0.040 0.000 0.914 519 L HN 0.253 nan 8.230 nan 0.000 0.439 520 I N 1.185 121.755 120.570 0.001 0.000 2.741 520 I HA -0.023 4.147 4.170 -0.000 0.000 0.288 520 I C 1.431 177.547 176.117 -0.002 0.000 1.192 520 I CA 1.232 62.521 61.300 -0.018 0.000 1.426 520 I CB -0.527 37.445 38.000 -0.046 0.000 1.367 520 I HN 0.405 nan 8.210 nan 0.000 0.563 521 G N 4.432 113.229 108.800 -0.005 0.000 2.176 521 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 521 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 521 G C 0.437 175.321 174.900 -0.026 0.000 0.986 521 G CA -0.036 45.055 45.100 -0.014 0.000 0.643 521 G HN 0.580 nan 8.290 nan 0.000 0.522 522 T N 4.320 118.874 114.554 0.000 0.000 2.769 522 T HA 0.463 4.813 4.350 -0.000 0.000 0.293 522 T C -1.894 172.813 174.700 0.013 0.000 0.931 522 T CA -0.197 61.903 62.100 -0.001 0.000 1.139 522 T CB 1.656 70.572 68.868 0.080 0.000 0.881 522 T HN 0.264 nan 8.240 nan 0.000 0.532 523 P HA 0.249 nan 4.420 nan 0.000 0.276 523 P C -0.755 176.601 177.300 0.093 0.000 1.230 523 P CA -0.402 62.714 63.100 0.027 0.000 0.776 523 P CB 0.626 32.321 31.700 -0.008 0.000 0.888 524 I N 2.896 123.529 120.570 0.104 0.000 2.405 524 I HA 0.194 4.364 4.170 -0.000 0.000 0.280 524 I C 1.417 177.597 176.117 0.105 0.000 1.027 524 I CA -0.787 60.577 61.300 0.107 0.000 1.161 524 I CB 0.619 38.676 38.000 0.094 0.000 1.300 524 I HN 0.359 nan 8.210 nan 0.000 0.463 525 A N 4.465 127.367 122.820 0.137 0.000 1.968 525 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 525 A C 0.685 178.284 177.584 0.025 0.000 1.169 525 A CA 1.230 53.339 52.037 0.119 0.000 0.638 525 A CB -0.048 19.075 19.000 0.205 0.000 0.812 525 A HN 0.659 nan 8.150 nan 0.000 0.446 526 D N -2.010 118.385 120.400 -0.008 0.000 2.336 526 D HA 0.252 4.892 4.640 -0.000 0.000 0.248 526 D C -2.334 173.867 176.300 -0.165 0.000 1.326 526 D CA -1.794 52.134 54.000 -0.120 0.000 0.973 526 D CB 1.488 42.131 40.800 -0.260 0.000 1.255 526 D HN -0.051 nan 8.370 nan 0.000 0.558 527 P HA -0.158 nan 4.420 nan 0.000 0.223 527 P C 1.095 178.171 177.300 -0.373 0.000 1.144 527 P CA 0.534 63.352 63.100 -0.471 0.000 0.783 527 P CB 0.576 31.585 31.700 -1.152 0.000 0.771 528 K N 0.567 120.803 120.400 -0.274 0.000 2.243 528 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 528 K C 0.851 177.318 176.600 -0.223 0.000 1.051 528 K CA 0.642 56.813 56.287 -0.194 0.000 0.970 528 K CB 0.130 32.553 32.500 -0.128 0.000 0.755 528 K HN 0.117 nan 8.250 nan 0.000 0.465 529 R N 1.212 121.526 120.500 -0.310 0.000 2.585 529 R HA 0.225 4.565 4.340 -0.000 0.000 0.278 529 R C -2.399 173.554 176.300 -0.578 0.000 1.663 529 R CA -1.399 54.283 56.100 -0.697 0.000 1.592 529 R CB 1.368 31.453 30.300 -0.358 0.000 1.200 529 R HN -0.044 nan 8.270 nan 0.000 0.611 530 P HA -0.010 nan 4.420 nan 0.000 0.231 530 P C 0.878 178.107 177.300 -0.119 0.000 1.811 530 P CA 0.056 63.042 63.100 -0.189 0.000 1.051 530 P CB 0.826 32.471 31.700 -0.092 0.000 1.951 531 V N 2.390 122.211 119.914 -0.155 0.000 2.626 531 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 531 V C 1.879 177.887 176.094 -0.143 0.000 1.067 531 V CA 1.993 64.259 62.300 -0.057 0.000 1.081 531 V CB -0.651 31.044 31.823 -0.212 0.000 0.686 531 V HN 0.160 nan 8.190 nan 0.000 0.468 532 E N 0.321 120.494 120.200 -0.044 0.000 2.153 532 E HA -0.147 4.202 4.350 -0.000 0.000 0.194 532 E C 1.933 178.624 176.600 0.153 0.000 0.988 532 E CA 1.797 58.274 56.400 0.128 0.000 0.811 532 E CB -0.274 29.628 29.700 0.337 0.000 0.746 532 E HN 0.688 nan 8.360 nan 0.000 0.466 533 I N 0.293 120.915 120.570 0.086 0.000 2.202 533 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 533 I C 2.015 178.128 176.117 -0.006 0.000 1.091 533 I CA 0.872 62.218 61.300 0.078 0.000 1.368 533 I CB -0.208 37.832 38.000 0.068 0.000 1.058 533 I HN 0.100 nan 8.210 nan 0.000 0.410 534 L N 0.153 121.328 121.223 -0.080 0.000 2.079 534 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 534 L C 2.745 179.462 176.870 -0.255 0.000 1.081 534 L CA 1.354 56.023 54.840 -0.285 0.000 0.752 534 L CB -0.675 41.292 42.059 -0.153 0.000 0.896 534 L HN 0.185 nan 8.230 nan 0.000 0.433 535 R N -0.563 119.797 120.500 -0.233 0.000 2.080 535 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 535 R C 2.372 178.724 176.300 0.086 0.000 1.137 535 R CA 2.091 58.012 56.100 -0.299 0.000 0.943 535 R CB -0.598 29.072 30.300 -1.050 0.000 0.846 535 R HN 0.296 nan 8.270 nan 0.000 0.431 536 T N 0.381 115.034 114.554 0.164 0.000 2.737 536 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 536 T C 1.938 176.847 174.700 0.348 0.000 1.038 536 T CA 1.190 63.493 62.100 0.339 0.000 1.144 536 T CB -0.085 69.011 68.868 0.380 0.000 0.866 536 T HN -0.018 nan 8.240 nan 0.000 0.434 537 V N 1.079 121.101 119.914 0.180 0.000 2.295 537 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 537 V C 2.149 178.359 176.094 0.195 0.000 1.049 537 V CA 1.833 64.225 62.300 0.152 0.000 1.024 537 V CB -0.706 31.104 31.823 -0.021 0.000 0.648 537 V HN 0.657 nan 8.190 nan 0.000 0.447 538 H N -0.197 118.930 119.070 0.096 0.000 2.421 538 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 538 H C 2.266 177.512 175.328 -0.136 0.000 1.087 538 H CA 1.007 57.022 56.048 -0.055 0.000 1.330 538 H CB -0.117 29.475 29.762 -0.283 0.000 1.388 538 H HN 0.474 nan 8.280 nan 0.000 0.526 539 A N 0.594 123.465 122.820 0.085 0.000 2.024 539 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 539 A C 1.637 179.237 177.584 0.025 0.000 1.164 539 A CA 1.201 53.324 52.037 0.143 0.000 0.643 539 A CB -0.735 18.407 19.000 0.236 0.000 0.806 539 A HN 0.355 nan 8.150 nan 0.000 0.451 540 F N -0.514 119.497 119.950 0.101 0.000 2.748 540 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 540 F C 0.715 176.525 175.800 0.017 0.000 1.154 540 F CA 0.695 58.741 58.000 0.077 0.000 1.446 540 F CB 0.019 39.079 39.000 0.100 0.000 1.112 540 F HN 0.261 nan 8.300 nan 0.000 0.584 541 D N 0.495 120.958 120.400 0.104 0.000 2.812 541 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 541 D C -2.624 173.738 176.300 0.104 0.000 1.162 541 D CA -0.097 53.858 54.000 -0.076 0.000 0.740 541 D CB -0.432 40.132 40.800 -0.394 0.000 1.000 541 D HN 0.074 nan 8.370 nan 0.000 0.416 542 P HA 0.126 nan 4.420 nan 0.000 0.271 542 P C -0.227 177.171 177.300 0.164 0.000 1.226 542 P CA -0.494 62.716 63.100 0.184 0.000 0.765 542 P CB 1.112 32.923 31.700 0.186 0.000 0.835 543 C N 6.249 125.648 119.300 0.165 0.000 2.321 543 C HA 0.325 4.785 4.460 -0.000 0.000 0.323 543 C C 1.563 176.662 174.990 0.183 0.000 1.191 543 C CA -0.476 58.641 59.018 0.166 0.000 1.455 543 C CB -1.034 26.809 27.740 0.173 0.000 2.083 543 C HN 0.516 nan 8.230 nan 0.000 0.442 544 I N 3.942 124.613 120.570 0.168 0.000 2.584 544 I HA 0.027 4.197 4.170 -0.000 0.000 0.255 544 I C 2.527 178.760 176.117 0.194 0.000 1.145 544 I CA 1.304 62.718 61.300 0.189 0.000 1.462 544 I CB -1.557 36.559 38.000 0.193 0.000 1.102 544 I HN 0.760 nan 8.210 nan 0.000 0.433 545 A N -0.036 122.887 122.820 0.172 0.000 1.972 545 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 545 A C 2.600 180.299 177.584 0.191 0.000 1.169 545 A CA 1.644 53.774 52.037 0.155 0.000 0.635 545 A CB -1.103 17.978 19.000 0.135 0.000 0.810 545 A HN 0.470 nan 8.150 nan 0.000 0.446 546 C N -1.217 118.225 119.300 0.238 0.000 2.489 546 C HA 0.088 4.548 4.460 -0.000 0.000 0.279 546 C C 3.051 178.285 174.990 0.407 0.000 1.266 546 C CA 0.874 60.087 59.018 0.325 0.000 1.707 546 C CB -1.403 26.529 27.740 0.321 0.000 2.059 546 C HN 0.664 nan 8.230 nan 0.000 0.481 547 G N -0.345 108.645 108.800 0.317 0.000 2.440 547 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 547 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 547 G C 1.579 176.618 174.900 0.233 0.000 1.154 547 G CA 1.606 46.884 45.100 0.297 0.000 0.767 547 G HN 0.441 nan 8.290 nan 0.000 0.552 548 V N 1.515 121.512 119.914 0.137 0.000 2.575 548 V HA 0.104 4.224 4.120 -0.000 0.000 0.242 548 V C 1.199 176.956 176.094 -0.561 0.000 1.045 548 V CA 0.771 63.035 62.300 -0.060 0.000 1.065 548 V CB -0.828 31.095 31.823 0.167 0.000 0.717 548 V HN 0.778 nan 8.190 nan 0.000 0.467 549 H N 0.000 119.097 119.070 0.046 0.000 2.539 549 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 549 H CA 0.000 56.006 56.048 -0.070 0.000 1.023 549 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496