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 1hzh_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScQASGYRFS NFVIHWVRQA PGQRFEWMGW DATA SEQUENCE IPYNGNKEFS AKFQDRVTFT ADTSANTAYM ELRSADTAVY YcARVGPYSM DATA SEQUENCE DVWGKGTTVI VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXAEPKSC XDXXKTHTCP PCPAPELLGG DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS HEDPEVKFNW YVXXDGXXVE DATA SEQUENCE VHNAKTKPRE EQYNXXSTYR VVSVLTVLHQ DWLNGKEYKc KVSNKALPAP DATA SEQUENCE IEKTIXSKAK GXQPREPQVY TLPPSRDEXX LTKNQVSLTc LVKGFYPSDI DATA SEQUENCE AVXXEWESXN GXXQPENNYK TTPPVLDSXD XXGSFFLYSK LTVDKSRWQQ DATA SEQUENCE GNVFScSVMH EALHNHYTQK SLSLSPGK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.029 176.000 0.048 0.000 1.003 1 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 1 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 2 V N -0.080 119.868 119.914 0.057 0.000 2.458 2 V HA 0.298 4.418 4.120 -0.000 0.000 0.287 2 V C -0.239 175.911 176.094 0.092 0.000 1.009 2 V CA 0.295 62.658 62.300 0.104 0.000 1.091 2 V CB 0.509 32.351 31.823 0.032 0.000 0.960 2 V HN 0.307 nan 8.190 nan 0.000 0.476 3 Q N 3.737 123.610 119.800 0.121 0.000 2.421 3 Q HA 0.749 5.089 4.340 -0.000 0.000 0.280 3 Q C -1.534 174.535 176.000 0.115 0.000 1.085 3 Q CA -0.951 54.907 55.803 0.091 0.000 0.807 3 Q CB 3.055 31.826 28.738 0.055 0.000 1.405 3 Q HN 0.739 nan 8.270 nan 0.000 0.419 4 L N 1.666 122.947 121.223 0.097 0.000 2.376 4 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 4 L C -1.597 175.311 176.870 0.063 0.000 0.987 4 L CA -0.592 54.305 54.840 0.095 0.000 0.828 4 L CB 2.088 44.206 42.059 0.098 0.000 1.249 4 L HN 0.442 nan 8.230 nan 0.000 0.409 5 V N 4.936 124.875 119.914 0.041 0.000 2.495 5 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 5 V C -0.232 175.875 176.094 0.021 0.000 1.031 5 V CA -0.612 61.705 62.300 0.027 0.000 0.871 5 V CB 1.682 33.511 31.823 0.011 0.000 0.988 5 V HN 0.791 nan 8.190 nan 0.000 0.432 6 Q N 1.788 121.605 119.800 0.029 0.000 2.252 6 Q HA 0.591 4.931 4.340 -0.000 0.000 0.256 6 Q C 0.295 176.306 176.000 0.019 0.000 1.020 6 Q CA -0.686 55.141 55.803 0.040 0.000 0.913 6 Q CB 1.762 30.542 28.738 0.070 0.000 1.286 6 Q HN 0.845 nan 8.270 nan 0.000 0.480 7 S N -0.403 115.308 115.700 0.017 0.000 2.634 7 S HA 0.376 4.846 4.470 -0.000 0.000 0.254 7 S C 0.470 175.077 174.600 0.011 0.000 1.299 7 S CA -0.317 57.884 58.200 0.000 0.000 0.974 7 S CB 0.188 63.380 63.200 -0.012 0.000 1.001 7 S HN 0.688 nan 8.310 nan 0.000 0.584 8 G N -0.808 107.997 108.800 0.008 0.000 2.502 8 G HA2 0.604 4.564 3.960 -0.000 0.000 0.305 8 G HA3 0.604 4.564 3.960 -0.000 0.000 0.305 8 G C 0.126 175.035 174.900 0.015 0.000 1.190 8 G CA -0.675 44.431 45.100 0.010 0.000 0.933 8 G HN 1.175 nan 8.290 nan 0.000 0.503 9 A N -0.108 122.721 122.820 0.015 0.000 2.536 9 A HA 0.467 4.787 4.320 -0.000 0.000 0.234 9 A C 0.351 177.951 177.584 0.027 0.000 1.076 9 A CA 0.555 52.606 52.037 0.022 0.000 0.769 9 A CB 0.101 19.110 19.000 0.015 0.000 1.020 9 A HN 0.685 nan 8.150 nan 0.000 0.508 10 E N -1.064 119.158 120.200 0.037 0.000 2.413 10 E HA 0.549 4.899 4.350 -0.000 0.000 0.277 10 E C -1.850 174.786 176.600 0.059 0.000 0.958 10 E CA -0.815 55.609 56.400 0.039 0.000 0.779 10 E CB 2.421 32.134 29.700 0.023 0.000 1.278 10 E HN 0.344 nan 8.360 nan 0.000 0.456 11 V N 2.238 122.194 119.914 0.071 0.000 2.419 11 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 11 V C -0.581 175.575 176.094 0.103 0.000 1.017 11 V CA -0.841 61.525 62.300 0.110 0.000 0.844 11 V CB 1.135 33.048 31.823 0.150 0.000 1.011 11 V HN 0.511 nan 8.190 nan 0.000 0.429 12 K N 2.685 123.140 120.400 0.092 0.000 2.303 12 K HA 0.758 5.078 4.320 -0.000 0.000 0.233 12 K C -0.382 176.258 176.600 0.066 0.000 1.046 12 K CA -0.759 55.566 56.287 0.063 0.000 0.895 12 K CB 1.396 33.917 32.500 0.034 0.000 1.220 12 K HN 0.531 nan 8.250 nan 0.000 0.470 13 K N 1.123 121.544 120.400 0.035 0.000 2.238 13 K HA 0.410 4.730 4.320 -0.000 0.000 0.239 13 K C -2.389 174.219 176.600 0.013 0.000 0.987 13 K CA -2.106 54.191 56.287 0.017 0.000 0.857 13 K CB 1.091 33.587 32.500 -0.006 0.000 1.154 13 K HN 0.387 nan 8.250 nan 0.000 0.439 14 P HA -0.076 nan 4.420 nan 0.000 0.250 14 P C 0.213 177.514 177.300 0.002 0.000 1.198 14 P CA 0.911 64.015 63.100 0.007 0.000 1.118 14 P CB -0.132 31.567 31.700 -0.001 0.000 1.208 15 G N 1.884 110.687 108.800 0.005 0.000 2.813 15 G HA2 0.009 3.969 3.960 -0.000 0.000 0.194 15 G HA3 0.009 3.969 3.960 -0.000 0.000 0.194 15 G C 0.384 175.281 174.900 -0.004 0.000 1.010 15 G CA 0.088 45.187 45.100 -0.001 0.000 0.771 15 G HN 0.743 nan 8.290 nan 0.000 0.485 16 A N 0.195 123.014 122.820 -0.002 0.000 2.261 16 A HA 0.780 5.100 4.320 -0.000 0.000 0.275 16 A C 0.567 178.141 177.584 -0.016 0.000 1.246 16 A CA 1.046 53.079 52.037 -0.007 0.000 0.810 16 A CB 0.309 19.308 19.000 -0.000 0.000 1.168 16 A HN 1.171 nan 8.150 nan 0.000 0.506 17 S N -1.801 113.883 115.700 -0.027 0.000 2.572 17 S HA 0.512 4.982 4.470 -0.000 0.000 0.274 17 S C -1.009 173.552 174.600 -0.065 0.000 1.150 17 S CA -0.494 57.676 58.200 -0.049 0.000 0.944 17 S CB 1.603 64.773 63.200 -0.049 0.000 1.071 17 S HN 0.632 nan 8.310 nan 0.000 0.479 18 V N 2.864 122.715 119.914 -0.105 0.000 2.630 18 V HA 0.619 4.739 4.120 -0.000 0.000 0.305 18 V C -0.151 175.841 176.094 -0.170 0.000 1.046 18 V CA -0.706 61.519 62.300 -0.126 0.000 0.934 18 V CB 1.931 33.661 31.823 -0.155 0.000 1.003 18 V HN 0.805 nan 8.190 nan 0.000 0.451 19 K N 2.949 123.269 120.400 -0.132 0.000 2.656 19 K HA 0.593 4.913 4.320 -0.000 0.000 0.241 19 K C -1.625 174.910 176.600 -0.109 0.000 0.967 19 K CA -0.365 55.843 56.287 -0.132 0.000 0.946 19 K CB 1.699 34.174 32.500 -0.042 0.000 1.164 19 K HN 0.490 nan 8.250 nan 0.000 0.459 20 V N 2.972 122.774 119.914 -0.187 0.000 2.539 20 V HA 0.323 4.443 4.120 -0.000 0.000 0.292 20 V C 0.383 176.407 176.094 -0.117 0.000 1.045 20 V CA -0.580 61.658 62.300 -0.103 0.000 0.945 20 V CB 1.428 33.242 31.823 -0.015 0.000 0.993 20 V HN 0.908 nan 8.190 nan 0.000 0.464 21 S N 2.613 118.235 115.700 -0.131 0.000 2.730 21 S HA 0.636 5.106 4.470 -0.000 0.000 0.284 21 S C -0.429 174.178 174.600 0.012 0.000 1.153 21 S CA -0.672 57.320 58.200 -0.346 0.000 0.995 21 S CB 1.714 64.596 63.200 -0.530 0.000 1.058 21 S HN 0.945 nan 8.310 nan 0.000 0.552 22 c N 1.777 120.366 118.600 -0.018 0.000 3.102 22 c HA 0.441 5.011 4.570 -0.000 0.000 0.363 22 c C -1.181 172.930 174.090 0.034 0.000 1.048 22 c CA -0.210 56.170 56.329 0.084 0.000 1.330 22 c CB -0.189 42.420 42.510 0.164 0.000 1.771 22 c HN 0.947 nan 8.230 nan 0.000 0.526 23 Q N 3.482 123.271 119.800 -0.018 0.000 2.290 23 Q HA 0.709 5.049 4.340 -0.000 0.000 0.259 23 Q C 0.038 176.025 176.000 -0.023 0.000 0.941 23 Q CA -0.123 55.643 55.803 -0.061 0.000 0.912 23 Q CB 2.177 30.865 28.738 -0.083 0.000 1.244 23 Q HN 0.864 nan 8.270 nan 0.000 0.441 24 A N 1.977 124.771 122.820 -0.045 0.000 2.312 24 A HA 0.916 5.236 4.320 -0.000 0.000 0.310 24 A C -0.637 176.863 177.584 -0.139 0.000 1.139 24 A CA -0.412 51.619 52.037 -0.011 0.000 0.886 24 A CB 1.451 20.527 19.000 0.126 0.000 1.350 24 A HN 0.797 nan 8.150 nan 0.000 0.479 25 S N -2.922 112.691 115.700 -0.145 0.000 2.622 25 S HA 0.570 5.040 4.470 -0.000 0.000 0.275 25 S C 0.207 174.772 174.600 -0.059 0.000 1.112 25 S CA 0.148 58.263 58.200 -0.142 0.000 0.837 25 S CB 0.622 63.779 63.200 -0.072 0.000 1.082 25 S HN 2.704 nan 8.310 nan 0.000 0.456 26 G N 0.045 108.824 108.800 -0.036 0.000 2.213 26 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.226 26 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.226 26 G C -0.285 174.684 174.900 0.115 0.000 0.992 26 G CA 0.794 45.921 45.100 0.045 0.000 0.632 26 G HN 2.231 nan 8.290 nan 0.000 0.511 27 Y N -0.571 119.750 120.300 0.036 0.000 2.615 27 Y HA 0.831 5.381 4.550 -0.000 0.000 0.341 27 Y C -0.245 175.750 175.900 0.158 0.000 1.089 27 Y CA -2.356 55.777 58.100 0.055 0.000 1.049 27 Y CB 0.616 39.016 38.460 -0.101 0.000 1.296 27 Y HN 0.064 nan 8.280 nan 0.000 0.470 28 R N 2.581 123.330 120.500 0.413 0.000 2.345 28 R HA 0.134 4.474 4.340 -0.000 0.000 0.331 28 R C 0.449 177.005 176.300 0.427 0.000 1.067 28 R CA -0.026 56.267 56.100 0.323 0.000 0.962 28 R CB -0.647 29.839 30.300 0.310 0.000 0.987 28 R HN 0.773 nan 8.270 nan 0.000 0.451 29 F N 2.129 122.063 119.950 -0.028 0.000 2.087 29 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 29 F C 1.763 177.744 175.800 0.303 0.000 1.100 29 F CA 2.075 60.103 58.000 0.047 0.000 1.226 29 F CB 0.041 39.015 39.000 -0.044 0.000 0.983 29 F HN 0.438 nan 8.300 nan 0.000 0.479 30 S N -0.292 115.496 115.700 0.146 0.000 2.685 30 S HA 0.071 4.541 4.470 -0.000 0.000 0.240 30 S C 1.091 175.742 174.600 0.086 0.000 0.967 30 S CA -0.060 58.183 58.200 0.071 0.000 1.009 30 S CB -1.060 62.282 63.200 0.236 0.000 0.776 30 S HN 0.512 nan 8.310 nan 0.000 0.467 31 N N 0.317 119.070 118.700 0.087 0.000 2.170 31 N HA 0.262 5.002 4.740 -0.000 0.000 0.222 31 N C -1.128 174.079 175.510 -0.505 0.000 1.218 31 N CA 0.112 53.063 53.050 -0.164 0.000 0.889 31 N CB 0.447 38.905 38.487 -0.049 0.000 1.083 31 N HN 0.316 nan 8.380 nan 0.000 0.520 32 F N -0.473 119.455 119.950 -0.038 0.000 2.645 32 F HA 0.447 4.974 4.527 -0.000 0.000 0.310 32 F C -0.052 175.655 175.800 -0.154 0.000 1.102 32 F CA -0.857 57.070 58.000 -0.121 0.000 0.952 32 F CB 1.590 40.458 39.000 -0.221 0.000 1.326 32 F HN -0.405 nan 8.300 nan 0.000 0.456 33 V N 2.633 122.548 119.914 0.001 0.000 2.713 33 V HA 0.483 4.603 4.120 -0.000 0.000 0.307 33 V C -0.648 175.391 176.094 -0.091 0.000 1.052 33 V CA -0.674 61.571 62.300 -0.092 0.000 0.967 33 V CB 1.974 33.632 31.823 -0.275 0.000 1.019 33 V HN 0.439 nan 8.190 nan 0.000 0.459 34 I N 2.099 122.647 120.570 -0.037 0.000 2.389 34 I HA 0.421 4.590 4.170 -0.000 0.000 0.288 34 I C -0.125 175.968 176.117 -0.040 0.000 0.999 34 I CA 0.037 61.310 61.300 -0.044 0.000 1.129 34 I CB 1.235 39.277 38.000 0.071 0.000 1.288 34 I HN 0.607 nan 8.210 nan 0.000 0.444 35 H N 4.029 123.051 119.070 -0.080 0.000 2.488 35 H HA 0.442 4.998 4.556 -0.000 0.000 0.347 35 H C -1.366 173.839 175.328 -0.206 0.000 1.174 35 H CA 0.036 56.114 56.048 0.049 0.000 1.307 35 H CB 1.096 30.884 29.762 0.043 0.000 1.517 35 H HN 0.502 nan 8.280 nan 0.000 0.554 36 W N 2.389 123.852 121.300 0.273 0.000 2.463 36 W HA 0.484 5.144 4.660 -0.000 0.000 0.316 36 W C -1.414 175.164 176.519 0.098 0.000 1.004 36 W CA -0.477 56.980 57.345 0.187 0.000 1.309 36 W CB 1.263 30.860 29.460 0.228 0.000 1.288 36 W HN 0.204 nan 8.180 nan 0.000 0.423 37 V N 4.396 124.492 119.914 0.303 0.000 2.540 37 V HA 0.631 4.751 4.120 -0.000 0.000 0.302 37 V C -0.095 176.252 176.094 0.421 0.000 1.035 37 V CA -1.241 61.234 62.300 0.291 0.000 0.873 37 V CB 1.604 33.535 31.823 0.180 0.000 0.992 37 V HN 0.540 nan 8.190 nan 0.000 0.428 38 R N 2.806 123.464 120.500 0.264 0.000 2.873 38 R HA 0.845 5.185 4.340 -0.000 0.000 0.264 38 R C -0.752 175.649 176.300 0.168 0.000 1.026 38 R CA -0.891 55.249 56.100 0.067 0.000 1.002 38 R CB 1.727 31.738 30.300 -0.482 0.000 1.174 38 R HN 0.649 nan 8.270 nan 0.000 0.488 39 Q N 1.307 121.130 119.800 0.039 0.000 2.526 39 Q HA 0.454 4.794 4.340 -0.000 0.000 0.238 39 Q C -1.574 174.360 176.000 -0.110 0.000 0.866 39 Q CA -0.528 55.218 55.803 -0.095 0.000 0.801 39 Q CB 1.931 30.414 28.738 -0.424 0.000 1.380 39 Q HN 0.885 nan 8.270 nan 0.000 0.446 40 A N 4.359 127.130 122.820 -0.081 0.000 2.332 40 A HA 0.625 4.945 4.320 -0.000 0.000 0.258 40 A C -2.353 175.201 177.584 -0.050 0.000 1.087 40 A CA -1.279 50.732 52.037 -0.045 0.000 0.802 40 A CB -0.030 18.974 19.000 0.006 0.000 1.042 40 A HN 0.590 nan 8.150 nan 0.000 0.489 41 P HA 0.199 nan 4.420 nan 0.000 0.260 41 P C 0.928 178.214 177.300 -0.023 0.000 1.185 41 P CA 2.137 65.223 63.100 -0.024 0.000 0.763 41 P CB 0.366 32.069 31.700 0.006 0.000 0.776 42 G N 1.572 110.346 108.800 -0.043 0.000 2.184 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 42 G C 0.136 175.014 174.900 -0.036 0.000 0.975 42 G CA -0.185 44.895 45.100 -0.034 0.000 0.642 42 G HN 0.502 nan 8.290 nan 0.000 0.536 43 Q N -0.217 119.550 119.800 -0.054 0.000 2.241 43 Q HA 0.586 4.926 4.340 -0.000 0.000 0.262 43 Q C 0.832 176.778 176.000 -0.091 0.000 1.014 43 Q CA -0.680 55.099 55.803 -0.040 0.000 0.885 43 Q CB 0.992 29.726 28.738 -0.007 0.000 1.311 43 Q HN 0.541 nan 8.270 nan 0.000 0.461 44 R N 0.081 120.562 120.500 -0.031 0.000 2.637 44 R HA 0.333 4.673 4.340 -0.000 0.000 0.269 44 R C -0.019 176.283 176.300 0.005 0.000 1.089 44 R CA -0.415 55.674 56.100 -0.018 0.000 1.177 44 R CB 0.279 30.625 30.300 0.077 0.000 1.091 44 R HN 0.383 nan 8.270 nan 0.000 0.540 45 F N 1.071 121.064 119.950 0.073 0.000 2.563 45 F HA -0.004 4.523 4.527 -0.000 0.000 0.363 45 F C 1.043 176.930 175.800 0.145 0.000 1.123 45 F CA 0.793 58.855 58.000 0.103 0.000 1.307 45 F CB 0.506 39.576 39.000 0.118 0.000 1.115 45 F HN 0.243 nan 8.300 nan 0.000 0.592 46 E N 2.679 123.100 120.200 0.369 0.000 2.176 46 E HA 0.077 4.427 4.350 -0.000 0.000 0.267 46 E C -1.463 175.326 176.600 0.316 0.000 0.893 46 E CA -0.905 55.689 56.400 0.324 0.000 0.761 46 E CB 1.374 31.247 29.700 0.288 0.000 1.133 46 E HN 0.588 nan 8.360 nan 0.000 0.409 47 W N 5.763 127.154 121.300 0.152 0.000 2.311 47 W HA 0.176 4.836 4.660 -0.000 0.000 0.310 47 W C 0.150 176.742 176.519 0.122 0.000 1.274 47 W CA -0.111 57.303 57.345 0.114 0.000 1.215 47 W CB 0.585 30.096 29.460 0.085 0.000 1.227 47 W HN 0.651 nan 8.180 nan 0.000 0.523 48 M N 4.791 124.079 119.600 -0.520 0.000 2.552 48 M HA 0.372 4.852 4.480 -0.000 0.000 0.264 48 M C 1.047 176.800 176.300 -0.912 0.000 1.159 48 M CA 1.096 55.998 55.300 -0.663 0.000 1.176 48 M CB 0.129 32.400 32.600 -0.548 0.000 1.327 48 M HN 0.600 nan 8.290 nan 0.000 0.481 49 G N -0.261 107.784 108.800 -1.257 0.000 2.325 49 G HA2 0.344 4.304 3.960 -0.000 0.000 0.295 49 G HA3 0.344 4.304 3.960 -0.000 0.000 0.295 49 G C -2.554 172.044 174.900 -0.503 0.000 1.274 49 G CA -0.805 43.505 45.100 -1.317 0.000 0.857 49 G HN 0.402 nan 8.290 nan 0.000 0.499 50 W N -0.610 120.271 121.300 -0.699 0.000 3.296 50 W HA 0.775 5.435 4.660 -0.000 0.000 0.314 50 W C -1.661 174.536 176.519 -0.536 0.000 1.238 50 W CA -0.997 56.105 57.345 -0.405 0.000 1.193 50 W CB 0.944 30.227 29.460 -0.294 0.000 1.383 50 W HN 0.753 nan 8.180 nan 0.000 0.545 51 I N 1.918 122.560 120.570 0.121 0.000 3.971 51 I HA 0.575 4.745 4.170 -0.000 0.000 0.253 51 I C -2.259 174.038 176.117 0.300 0.000 1.103 51 I CA -2.399 58.990 61.300 0.149 0.000 1.343 51 I CB 1.708 39.821 38.000 0.187 0.000 1.364 51 I HN 0.191 nan 8.210 nan 0.000 0.444 52 P HA 0.119 nan 4.420 nan 0.000 0.330 52 P C 0.764 178.107 177.300 0.072 0.000 1.107 52 P CA 0.222 63.292 63.100 -0.049 0.000 1.224 52 P CB 0.962 32.359 31.700 -0.504 0.000 1.303 53 Y N 2.340 122.621 120.300 -0.032 0.000 2.373 53 Y HA -0.086 4.464 4.550 -0.000 0.000 0.293 53 Y C 0.695 176.608 175.900 0.021 0.000 1.129 53 Y CA 1.801 59.896 58.100 -0.007 0.000 1.226 53 Y CB -0.172 38.264 38.460 -0.039 0.000 1.000 53 Y HN -0.002 nan 8.280 nan 0.000 0.549 54 N N -2.586 116.152 118.700 0.062 0.000 2.110 54 N HA 0.175 4.915 4.740 -0.000 0.000 0.230 54 N C 0.871 176.418 175.510 0.061 0.000 1.353 54 N CA 0.396 53.453 53.050 0.013 0.000 0.807 54 N CB 0.170 38.703 38.487 0.077 0.000 1.244 54 N HN 0.122 nan 8.380 nan 0.000 0.504 55 G N 0.418 109.272 108.800 0.090 0.000 2.233 55 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.270 55 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.270 55 G C -0.655 174.313 174.900 0.113 0.000 1.011 55 G CA 0.151 45.315 45.100 0.107 0.000 0.762 55 G HN 0.478 nan 8.290 nan 0.000 0.511 56 N N 1.168 119.954 118.700 0.145 0.000 2.488 56 N HA 0.391 5.131 4.740 -0.000 0.000 0.274 56 N C 0.211 175.751 175.510 0.049 0.000 1.111 56 N CA 0.334 53.465 53.050 0.135 0.000 0.974 56 N CB 1.051 39.674 38.487 0.226 0.000 1.089 56 N HN 0.615 nan 8.380 nan 0.000 0.465 57 K N 0.831 121.104 120.400 -0.211 0.000 2.468 57 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 57 K C -0.880 175.214 176.600 -0.844 0.000 0.932 57 K CA -0.642 55.232 56.287 -0.688 0.000 0.794 57 K CB 2.355 34.563 32.500 -0.486 0.000 1.241 57 K HN 0.377 nan 8.250 nan 0.000 0.428 58 E N 2.745 121.949 120.200 -1.660 0.000 2.179 58 E HA 0.431 4.781 4.350 -0.000 0.000 0.275 58 E C -1.233 175.024 176.600 -0.572 0.000 0.945 58 E CA -0.715 55.180 56.400 -0.843 0.000 0.792 58 E CB 0.826 30.064 29.700 -0.770 0.000 1.125 58 E HN 0.376 nan 8.360 nan 0.000 0.397 59 F N 0.949 120.714 119.950 -0.309 0.000 2.492 59 F HA 0.257 4.783 4.527 -0.000 0.000 0.327 59 F C 0.790 176.555 175.800 -0.058 0.000 1.079 59 F CA -0.737 57.143 58.000 -0.201 0.000 0.967 59 F CB 1.856 40.849 39.000 -0.012 0.000 1.169 59 F HN 0.202 nan 8.300 nan 0.000 0.472 60 S N 1.053 116.774 115.700 0.036 0.000 2.545 60 S HA 0.483 4.953 4.470 -0.000 0.000 0.275 60 S C 1.162 175.951 174.600 0.315 0.000 1.299 60 S CA -0.086 58.270 58.200 0.260 0.000 1.048 60 S CB 1.000 64.355 63.200 0.259 0.000 0.938 60 S HN 0.816 nan 8.310 nan 0.000 0.496 61 A N 4.709 127.693 122.820 0.274 0.000 1.997 61 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 61 A C 2.027 179.664 177.584 0.089 0.000 1.172 61 A CA 2.066 54.202 52.037 0.165 0.000 0.645 61 A CB -0.606 18.477 19.000 0.138 0.000 0.813 61 A HN 0.899 nan 8.150 nan 0.000 0.454 62 K N -2.238 118.203 120.400 0.069 0.000 2.432 62 K HA 0.025 4.345 4.320 -0.000 0.000 0.196 62 K C 0.111 176.356 176.600 -0.592 0.000 1.038 62 K CA 0.928 57.058 56.287 -0.262 0.000 0.986 62 K CB -0.042 32.245 32.500 -0.355 0.000 0.782 62 K HN 0.503 nan 8.250 nan 0.000 0.485 63 F N -0.739 119.281 119.950 0.116 0.000 2.856 63 F HA 0.173 4.699 4.527 -0.000 0.000 0.338 63 F C 1.807 177.741 175.800 0.222 0.000 1.100 63 F CA -0.607 57.468 58.000 0.125 0.000 1.150 63 F CB 0.058 39.114 39.000 0.093 0.000 1.101 63 F HN -0.042 nan 8.300 nan 0.000 0.548 64 Q N 1.469 121.492 119.800 0.372 0.000 2.077 64 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 64 Q C 1.465 177.503 176.000 0.063 0.000 0.989 64 Q CA 2.533 58.508 55.803 0.287 0.000 0.853 64 Q CB -0.240 28.535 28.738 0.062 0.000 0.907 64 Q HN 0.452 nan 8.270 nan 0.000 0.418 65 D N -0.911 119.512 120.400 0.039 0.000 2.371 65 D HA -0.086 4.554 4.640 -0.000 0.000 0.221 65 D C 0.944 177.259 176.300 0.024 0.000 0.986 65 D CA 0.694 54.690 54.000 -0.007 0.000 0.899 65 D CB 0.182 40.971 40.800 -0.019 0.000 0.902 65 D HN 0.217 nan 8.370 nan 0.000 0.530 66 R N -1.027 119.527 120.500 0.089 0.000 2.541 66 R HA 0.273 4.613 4.340 -0.000 0.000 0.332 66 R C -0.579 175.765 176.300 0.074 0.000 0.951 66 R CA -0.180 55.963 56.100 0.071 0.000 1.136 66 R CB 1.702 32.041 30.300 0.065 0.000 1.449 66 R HN -0.022 nan 8.270 nan 0.000 0.531 67 V N 0.572 120.579 119.914 0.155 0.000 2.850 67 V HA 0.482 4.602 4.120 -0.000 0.000 0.315 67 V C -0.034 176.075 176.094 0.024 0.000 1.064 67 V CA -0.498 61.777 62.300 -0.042 0.000 0.979 67 V CB 2.113 33.785 31.823 -0.252 0.000 1.039 67 V HN 0.024 nan 8.190 nan 0.000 0.452 68 T N 2.984 117.356 114.554 -0.305 0.000 3.078 68 T HA 0.489 4.839 4.350 -0.000 0.000 0.328 68 T C -0.899 173.588 174.700 -0.355 0.000 0.987 68 T CA -0.112 61.908 62.100 -0.133 0.000 1.049 68 T CB 0.119 68.938 68.868 -0.081 0.000 1.011 68 T HN 0.258 nan 8.240 nan 0.000 0.463 69 F N 2.270 122.137 119.950 -0.139 0.000 2.404 69 F HA 0.496 5.023 4.527 -0.000 0.000 0.358 69 F C 1.001 176.797 175.800 -0.007 0.000 1.120 69 F CA -0.648 57.254 58.000 -0.164 0.000 1.144 69 F CB 0.933 39.811 39.000 -0.204 0.000 1.133 69 F HN 0.286 nan 8.300 nan 0.000 0.495 70 T N 2.868 117.521 114.554 0.164 0.000 2.890 70 T HA 0.713 5.063 4.350 -0.000 0.000 0.295 70 T C -0.196 174.648 174.700 0.239 0.000 0.993 70 T CA -0.702 61.484 62.100 0.144 0.000 0.979 70 T CB 1.342 70.214 68.868 0.005 0.000 0.967 70 T HN 0.687 nan 8.240 nan 0.000 0.441 71 A N 2.034 125.013 122.820 0.265 0.000 2.269 71 A HA 0.782 5.102 4.320 -0.000 0.000 0.319 71 A C -0.284 177.466 177.584 0.277 0.000 1.110 71 A CA -0.558 51.709 52.037 0.384 0.000 0.847 71 A CB 0.742 19.987 19.000 0.408 0.000 1.161 71 A HN 0.757 nan 8.150 nan 0.000 0.497 72 D N 0.450 121.060 120.400 0.350 0.000 2.472 72 D HA 0.114 4.754 4.640 -0.000 0.000 0.248 72 D C 0.699 177.117 176.300 0.197 0.000 1.271 72 D CA 0.081 54.197 54.000 0.193 0.000 0.888 72 D CB 1.171 42.030 40.800 0.099 0.000 1.337 72 D HN 0.445 nan 8.370 nan 0.000 0.526 73 T N 0.661 115.404 114.554 0.314 0.000 2.822 73 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 73 T C 1.873 176.641 174.700 0.114 0.000 1.064 73 T CA 2.572 64.883 62.100 0.353 0.000 1.131 73 T CB 0.104 69.166 68.868 0.323 0.000 0.858 73 T HN 0.409 nan 8.240 nan 0.000 0.483 74 S N 0.458 116.195 115.700 0.062 0.000 2.402 74 S HA 0.175 4.645 4.470 -0.000 0.000 0.229 74 S C 2.236 176.818 174.600 -0.030 0.000 1.021 74 S CA 0.886 59.097 58.200 0.019 0.000 0.974 74 S CB -0.481 62.731 63.200 0.019 0.000 0.800 74 S HN 0.599 nan 8.310 nan 0.000 0.484 75 A N 1.182 123.968 122.820 -0.057 0.000 2.220 75 A HA 0.364 4.684 4.320 -0.000 0.000 0.211 75 A C 0.724 178.160 177.584 -0.246 0.000 1.176 75 A CA 0.058 52.041 52.037 -0.090 0.000 0.834 75 A CB -0.667 18.329 19.000 -0.006 0.000 0.868 75 A HN 0.637 nan 8.150 nan 0.000 0.488 76 N N -0.064 118.333 118.700 -0.505 0.000 2.756 76 N HA -0.116 4.624 4.740 -0.000 0.000 0.248 76 N C -1.017 173.861 175.510 -1.052 0.000 1.062 76 N CA 0.746 53.078 53.050 -1.198 0.000 0.696 76 N CB -1.159 36.947 38.487 -0.635 0.000 0.946 76 N HN 0.416 nan 8.380 nan 0.000 0.548 77 T N 0.033 114.204 114.554 -0.638 0.000 2.921 77 T HA 0.646 4.996 4.350 -0.000 0.000 0.297 77 T C -0.318 174.590 174.700 0.346 0.000 1.013 77 T CA -0.496 61.545 62.100 -0.098 0.000 0.990 77 T CB 2.121 71.019 68.868 0.049 0.000 1.023 77 T HN 0.301 nan 8.240 nan 0.000 0.447 78 A N 2.695 125.780 122.820 0.441 0.000 2.304 78 A HA 0.785 5.105 4.320 -0.000 0.000 0.323 78 A C -1.434 176.490 177.584 0.566 0.000 1.195 78 A CA -0.597 51.842 52.037 0.670 0.000 0.826 78 A CB 0.406 19.843 19.000 0.728 0.000 1.184 78 A HN 0.746 nan 8.150 nan 0.000 0.496 79 Y N 1.608 122.077 120.300 0.283 0.000 2.409 79 Y HA 0.598 5.148 4.550 -0.000 0.000 0.339 79 Y C 0.274 175.921 175.900 -0.423 0.000 1.033 79 Y CA -1.159 56.946 58.100 0.007 0.000 1.094 79 Y CB 1.893 40.334 38.460 -0.032 0.000 1.210 79 Y HN 0.583 nan 8.280 nan 0.000 0.456 80 M N 3.632 122.778 119.600 -0.757 0.000 2.243 80 M HA 0.371 4.851 4.480 -0.000 0.000 0.324 80 M C -1.362 174.517 176.300 -0.703 0.000 1.031 80 M CA -0.450 54.076 55.300 -1.290 0.000 0.949 80 M CB 1.385 32.650 32.600 -2.225 0.000 1.615 80 M HN 0.932 nan 8.290 nan 0.000 0.430 81 E N 4.979 124.810 120.200 -0.615 0.000 2.293 81 E HA 0.797 5.147 4.350 -0.000 0.000 0.270 81 E C -1.997 174.393 176.600 -0.350 0.000 0.879 81 E CA -0.605 55.566 56.400 -0.380 0.000 0.756 81 E CB 2.030 31.589 29.700 -0.235 0.000 1.208 81 E HN 0.800 nan 8.360 nan 0.000 0.428 82 L N 3.341 124.573 121.223 0.014 0.000 2.982 82 L HA 0.341 4.681 4.340 -0.000 0.000 0.262 82 L C -0.580 176.315 176.870 0.042 0.000 0.932 82 L CA -0.484 54.378 54.840 0.037 0.000 1.058 82 L CB 1.785 43.862 42.059 0.029 0.000 1.665 82 L HN 0.552 nan 8.230 nan 0.000 0.499 83 R N 0.482 121.015 120.500 0.055 0.000 2.719 83 R HA 0.581 4.921 4.340 -0.000 0.000 0.233 83 R C 0.918 177.257 176.300 0.065 0.000 1.257 83 R CA -0.142 55.986 56.100 0.046 0.000 1.109 83 R CB 1.673 31.995 30.300 0.036 0.000 1.447 83 R HN 0.641 nan 8.270 nan 0.000 0.537 84 S N 0.503 116.236 115.700 0.054 0.000 2.359 84 S HA -0.252 4.218 4.470 -0.000 0.000 0.222 84 S C 1.925 176.576 174.600 0.085 0.000 1.038 84 S CA 1.711 59.950 58.200 0.065 0.000 1.051 84 S CB -0.619 62.608 63.200 0.046 0.000 0.944 84 S HN 0.718 nan 8.310 nan 0.000 0.433 85 A N 1.981 124.847 122.820 0.075 0.000 2.054 85 A HA -0.231 4.089 4.320 -0.000 0.000 0.223 85 A C 1.527 179.186 177.584 0.126 0.000 1.169 85 A CA 1.828 53.917 52.037 0.086 0.000 0.655 85 A CB -0.764 18.279 19.000 0.070 0.000 0.812 85 A HN 0.485 nan 8.150 nan 0.000 0.462 86 D N -0.005 120.488 120.400 0.154 0.000 2.371 86 D HA -0.017 4.623 4.640 -0.000 0.000 0.234 86 D C -0.054 176.412 176.300 0.276 0.000 1.049 86 D CA 0.610 54.756 54.000 0.242 0.000 0.907 86 D CB -0.271 40.669 40.800 0.233 0.000 0.891 86 D HN 0.308 nan 8.370 nan 0.000 0.531 87 T N 1.280 115.946 114.554 0.187 0.000 2.814 87 T HA 0.472 4.822 4.350 -0.000 0.000 0.297 87 T C 0.314 175.082 174.700 0.114 0.000 0.956 87 T CA -0.192 62.013 62.100 0.175 0.000 1.123 87 T CB 1.443 70.394 68.868 0.139 0.000 0.902 87 T HN 0.178 nan 8.240 nan 0.000 0.528 88 A N 2.953 125.836 122.820 0.105 0.000 2.375 88 A HA 0.573 4.893 4.320 -0.000 0.000 0.299 88 A C -1.420 176.120 177.584 -0.072 0.000 1.044 88 A CA -0.838 51.167 52.037 -0.054 0.000 0.585 88 A CB 0.454 19.329 19.000 -0.209 0.000 1.438 88 A HN 0.566 nan 8.150 nan 0.000 0.574 89 V N 0.596 120.436 119.914 -0.122 0.000 2.439 89 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 89 V C -1.224 174.774 176.094 -0.161 0.000 1.039 89 V CA -0.086 62.152 62.300 -0.104 0.000 0.913 89 V CB 0.762 32.495 31.823 -0.150 0.000 0.983 89 V HN 0.635 nan 8.190 nan 0.000 0.460 90 Y N 4.360 124.672 120.300 0.020 0.000 2.356 90 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 90 Y C -0.112 175.904 175.900 0.194 0.000 0.958 90 Y CA -0.537 57.684 58.100 0.201 0.000 1.196 90 Y CB 0.798 39.375 38.460 0.194 0.000 1.137 90 Y HN 0.539 nan 8.280 nan 0.000 0.485 91 Y N 1.599 122.118 120.300 0.366 0.000 2.432 91 Y HA 0.600 5.150 4.550 -0.000 0.000 0.322 91 Y C 0.329 176.214 175.900 -0.025 0.000 1.246 91 Y CA -1.071 57.176 58.100 0.245 0.000 1.268 91 Y CB 1.275 39.971 38.460 0.394 0.000 1.276 91 Y HN 0.594 nan 8.280 nan 0.000 0.499 92 c N 0.293 118.808 118.600 -0.143 0.000 2.535 92 c HA 0.982 5.552 4.570 -0.000 0.000 0.319 92 c C -0.504 173.353 174.090 -0.389 0.000 1.171 92 c CA -0.873 55.006 56.329 -0.750 0.000 1.394 92 c CB 0.117 41.770 42.510 -1.428 0.000 1.990 92 c HN 1.002 nan 8.230 nan 0.000 0.466 93 A N 3.474 126.031 122.820 -0.439 0.000 2.454 93 A HA 0.916 5.236 4.320 -0.000 0.000 0.302 93 A C -0.708 176.714 177.584 -0.270 0.000 1.079 93 A CA -0.684 51.113 52.037 -0.400 0.000 0.731 93 A CB 1.391 19.863 19.000 -0.879 0.000 1.299 93 A HN 1.059 nan 8.150 nan 0.000 0.413 94 R N 1.605 121.962 120.500 -0.239 0.000 2.428 94 R HA 0.557 4.897 4.340 -0.000 0.000 0.294 94 R C -0.408 175.773 176.300 -0.200 0.000 1.000 94 R CA -0.397 55.565 56.100 -0.229 0.000 0.960 94 R CB 1.027 31.075 30.300 -0.421 0.000 1.076 94 R HN 0.563 nan 8.270 nan 0.000 0.475 95 V N 2.507 122.362 119.914 -0.099 0.000 3.625 95 V HA 0.048 4.168 4.120 -0.000 0.000 0.302 95 V C 1.338 177.431 176.094 -0.002 0.000 1.112 95 V CA 0.733 63.014 62.300 -0.031 0.000 1.173 95 V CB 0.801 32.605 31.823 -0.033 0.000 1.096 95 V HN 0.998 nan 8.190 nan 0.000 0.486 96 G N 0.847 109.660 108.800 0.023 0.000 2.537 96 G HA2 0.519 4.479 3.960 -0.000 0.000 0.297 96 G HA3 0.519 4.479 3.960 -0.000 0.000 0.297 96 G C -2.614 172.456 174.900 0.284 0.000 1.310 96 G CA -1.141 43.989 45.100 0.050 0.000 1.027 96 G HN 0.628 nan 8.290 nan 0.000 0.505 97 P HA 0.046 nan 4.420 nan 0.000 0.276 97 P C -1.172 176.181 177.300 0.089 0.000 1.243 97 P CA -0.190 63.093 63.100 0.305 0.000 0.768 97 P CB 0.640 32.467 31.700 0.211 0.000 0.856 98 Y N 3.504 123.738 120.300 -0.110 0.000 2.576 98 Y HA -0.019 4.531 4.550 -0.000 0.000 0.348 98 Y C 1.503 177.346 175.900 -0.095 0.000 1.212 98 Y CA 0.600 58.619 58.100 -0.134 0.000 1.683 98 Y CB -0.523 37.810 38.460 -0.212 0.000 1.484 98 Y HN 0.340 nan 8.280 nan 0.000 0.477 99 S N 3.489 119.117 115.700 -0.120 0.000 2.402 99 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 99 S C 0.838 175.431 174.600 -0.012 0.000 1.030 99 S CA 0.909 59.072 58.200 -0.061 0.000 1.003 99 S CB -0.290 62.847 63.200 -0.106 0.000 0.813 99 S HN 0.632 nan 8.310 nan 0.000 0.477 100 M N 2.677 122.110 119.600 -0.278 0.000 2.987 100 M HA 0.014 4.494 4.480 -0.000 0.000 0.331 100 M C 0.877 177.063 176.300 -0.191 0.000 1.766 100 M CA -0.351 54.702 55.300 -0.411 0.000 1.445 100 M CB -0.586 31.488 32.600 -0.878 0.000 1.925 100 M HN 0.032 nan 8.290 nan 0.000 0.467 101 D N 1.861 122.165 120.400 -0.161 0.000 2.103 101 D HA -0.009 4.631 4.640 -0.000 0.000 0.199 101 D C -0.330 175.951 176.300 -0.032 0.000 0.978 101 D CA 0.994 54.941 54.000 -0.089 0.000 0.829 101 D CB 0.644 41.361 40.800 -0.138 0.000 0.981 101 D HN 0.343 nan 8.370 nan 0.000 0.464 102 V N 0.510 120.373 119.914 -0.086 0.000 2.623 102 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 102 V C -0.965 175.158 176.094 0.049 0.000 1.054 102 V CA -0.994 61.320 62.300 0.024 0.000 0.882 102 V CB 1.547 33.323 31.823 -0.079 0.000 1.002 102 V HN 0.112 nan 8.190 nan 0.000 0.424 103 W N 1.944 123.201 121.300 -0.072 0.000 2.630 103 W HA 0.840 5.500 4.660 -0.000 0.000 0.365 103 W C 0.736 177.265 176.519 0.016 0.000 1.270 103 W CA -0.398 56.925 57.345 -0.037 0.000 1.291 103 W CB 0.936 30.366 29.460 -0.049 0.000 1.440 103 W HN 0.740 nan 8.180 nan 0.000 0.652 104 G N -0.263 108.759 108.800 0.370 0.000 2.735 104 G HA2 0.393 4.353 3.960 -0.000 0.000 0.301 104 G HA3 0.393 4.353 3.960 -0.000 0.000 0.301 104 G C -0.330 174.751 174.900 0.301 0.000 1.279 104 G CA -0.807 44.433 45.100 0.233 0.000 1.019 104 G HN 0.395 nan 8.290 nan 0.000 0.497 105 K N -0.039 120.458 120.400 0.161 0.000 2.522 105 K HA 0.267 4.587 4.320 -0.000 0.000 0.194 105 K C 1.203 177.775 176.600 -0.047 0.000 1.026 105 K CA 0.580 56.942 56.287 0.125 0.000 1.119 105 K CB -0.083 32.454 32.500 0.062 0.000 0.856 105 K HN 0.968 nan 8.250 nan 0.000 0.513 106 G N 1.750 110.457 108.800 -0.154 0.000 2.916 106 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.533 106 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.533 106 G C -0.223 174.535 174.900 -0.237 0.000 1.516 106 G CA -0.130 44.632 45.100 -0.564 0.000 0.944 106 G HN 0.258 nan 8.290 nan 0.000 0.555 107 T N -1.904 112.569 114.554 -0.134 0.000 2.879 107 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 107 T C 0.143 174.866 174.700 0.038 0.000 0.993 107 T CA 0.300 62.392 62.100 -0.013 0.000 0.975 107 T CB 1.611 70.511 68.868 0.054 0.000 0.981 107 T HN 1.197 nan 8.240 nan 0.000 0.439 108 T N 2.619 117.183 114.554 0.017 0.000 2.919 108 T HA 0.501 4.851 4.350 -0.000 0.000 0.302 108 T C -0.041 174.720 174.700 0.102 0.000 1.031 108 T CA -0.578 61.552 62.100 0.049 0.000 1.127 108 T CB 0.838 69.712 68.868 0.009 0.000 0.952 108 T HN 0.685 nan 8.240 nan 0.000 0.540 109 V N 3.944 123.954 119.914 0.159 0.000 2.498 109 V HA 0.298 4.418 4.120 -0.000 0.000 0.283 109 V C -0.681 175.509 176.094 0.160 0.000 1.015 109 V CA -0.863 61.535 62.300 0.164 0.000 0.867 109 V CB 0.936 32.891 31.823 0.220 0.000 1.025 109 V HN 0.723 nan 8.190 nan 0.000 0.441 110 I N 5.049 125.694 120.570 0.125 0.000 2.342 110 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 110 I C 0.093 176.310 176.117 0.166 0.000 1.010 110 I CA -0.232 61.156 61.300 0.147 0.000 1.308 110 I CB 1.513 39.590 38.000 0.127 0.000 1.400 110 I HN 0.257 nan 8.210 nan 0.000 0.488 111 V N 5.543 125.556 119.914 0.164 0.000 2.305 111 V HA 0.602 4.722 4.120 -0.000 0.000 0.275 111 V C -0.074 176.094 176.094 0.124 0.000 1.020 111 V CA -0.062 62.318 62.300 0.133 0.000 0.811 111 V CB 0.783 32.672 31.823 0.110 0.000 1.031 111 V HN 0.839 nan 8.190 nan 0.000 0.439 112 S N 2.556 118.332 115.700 0.126 0.000 2.638 112 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 112 S C 0.504 175.065 174.600 -0.065 0.000 1.157 112 S CA 0.165 58.392 58.200 0.045 0.000 0.826 112 S CB 2.284 65.540 63.200 0.094 0.000 1.139 112 S HN 0.792 nan 8.310 nan 0.000 0.474 113 S N 0.978 116.598 115.700 -0.134 0.000 2.573 113 S HA 0.571 5.041 4.470 -0.000 0.000 0.244 113 S C 0.151 174.577 174.600 -0.289 0.000 0.984 113 S CA -0.113 57.988 58.200 -0.164 0.000 1.001 113 S CB -0.039 63.098 63.200 -0.105 0.000 0.788 113 S HN 0.999 nan 8.310 nan 0.000 0.456 114 A N 1.274 123.759 122.820 -0.558 0.000 2.253 114 A HA 0.701 5.021 4.320 -0.000 0.000 0.316 114 A C 0.277 177.315 177.584 -0.910 0.000 1.327 114 A CA -0.530 51.027 52.037 -0.801 0.000 0.917 114 A CB 0.829 19.135 19.000 -1.155 0.000 1.162 114 A HN 0.370 nan 8.150 nan 0.000 0.535 115 S N 2.056 117.501 115.700 -0.425 0.000 2.580 115 S HA 0.351 4.821 4.470 -0.000 0.000 0.274 115 S C 0.799 175.343 174.600 -0.094 0.000 1.329 115 S CA -0.169 57.904 58.200 -0.213 0.000 1.036 115 S CB 0.113 63.251 63.200 -0.103 0.000 0.919 115 S HN 0.790 nan 8.310 nan 0.000 0.515 116 T N 4.487 119.097 114.554 0.094 0.000 2.897 116 T HA 0.060 4.410 4.350 -0.000 0.000 0.304 116 T C 0.115 174.903 174.700 0.147 0.000 1.051 116 T CA 0.753 62.985 62.100 0.221 0.000 1.132 116 T CB 0.015 68.969 68.868 0.143 0.000 1.066 116 T HN 0.634 nan 8.240 nan 0.000 0.518 117 K N 0.220 120.757 120.400 0.229 0.000 2.430 117 K HA 0.638 4.958 4.320 -0.000 0.000 0.268 117 K C -0.425 176.309 176.600 0.224 0.000 1.043 117 K CA -0.896 55.501 56.287 0.183 0.000 0.899 117 K CB 1.846 34.456 32.500 0.183 0.000 1.472 117 K HN 0.702 nan 8.250 nan 0.000 0.451 118 G N 1.829 110.736 108.800 0.178 0.000 2.400 118 G HA2 0.492 4.452 3.960 -0.000 0.000 0.333 118 G HA3 0.492 4.452 3.960 -0.000 0.000 0.333 118 G C -2.646 172.394 174.900 0.233 0.000 1.143 118 G CA -1.409 43.799 45.100 0.180 0.000 0.914 118 G HN 0.369 nan 8.290 nan 0.000 0.480 119 P HA 0.209 nan 4.420 nan 0.000 0.274 119 P C -0.376 176.876 177.300 -0.080 0.000 1.231 119 P CA -0.199 62.910 63.100 0.015 0.000 0.790 119 P CB 1.383 32.962 31.700 -0.202 0.000 0.951 120 S N 0.548 116.130 115.700 -0.197 0.000 2.475 120 S HA 0.403 4.873 4.470 -0.000 0.000 0.298 120 S C 0.071 174.364 174.600 -0.511 0.000 1.119 120 S CA -0.676 57.281 58.200 -0.405 0.000 1.085 120 S CB 1.069 63.877 63.200 -0.654 0.000 1.028 120 S HN 0.399 nan 8.310 nan 0.000 0.489 121 V N 1.308 120.991 119.914 -0.385 0.000 2.293 121 V HA 0.627 4.747 4.120 -0.000 0.000 0.275 121 V C -0.925 175.238 176.094 0.116 0.000 1.021 121 V CA -0.601 61.594 62.300 -0.176 0.000 0.815 121 V CB -0.625 31.161 31.823 -0.060 0.000 1.025 121 V HN 0.780 nan 8.190 nan 0.000 0.448 122 F N 4.506 124.468 119.950 0.019 0.000 2.495 122 F HA 0.656 5.183 4.527 -0.000 0.000 0.327 122 F C -2.353 173.477 175.800 0.049 0.000 1.103 122 F CA -2.769 55.251 58.000 0.033 0.000 0.949 122 F CB 3.001 42.022 39.000 0.035 0.000 1.142 122 F HN 0.323 nan 8.300 nan 0.000 0.457 123 P HA 0.174 nan 4.420 nan 0.000 0.281 123 P C -0.781 176.614 177.300 0.159 0.000 1.252 123 P CA -0.381 62.832 63.100 0.188 0.000 0.778 123 P CB 0.894 32.686 31.700 0.153 0.000 0.895 124 L N 2.729 124.049 121.223 0.161 0.000 2.556 124 L HA 0.427 4.767 4.340 -0.000 0.000 0.245 124 L C 0.723 177.647 176.870 0.091 0.000 1.174 124 L CA -0.275 54.633 54.840 0.113 0.000 1.117 124 L CB -0.656 41.467 42.059 0.107 0.000 1.409 124 L HN 0.328 nan 8.230 nan 0.000 0.411 125 A N 2.987 125.857 122.820 0.082 0.000 2.354 125 A HA 0.720 5.040 4.320 -0.000 0.000 0.269 125 A C -2.056 175.551 177.584 0.039 0.000 1.109 125 A CA -0.911 51.167 52.037 0.067 0.000 0.800 125 A CB -0.179 18.865 19.000 0.073 0.000 1.045 125 A HN 0.365 nan 8.150 nan 0.000 0.489 126 P HA 0.303 nan 4.420 nan 0.000 0.279 126 P C -0.355 176.956 177.300 0.019 0.000 1.239 126 P CA -0.097 63.010 63.100 0.012 0.000 0.789 126 P CB 1.306 33.005 31.700 -0.002 0.000 0.933 127 S N 0.541 116.249 115.700 0.014 0.000 2.758 127 S HA 0.283 4.753 4.470 -0.000 0.000 0.292 127 S C 0.379 174.987 174.600 0.012 0.000 1.131 127 S CA -0.570 57.639 58.200 0.015 0.000 0.997 127 S CB 0.534 63.742 63.200 0.013 0.000 1.111 127 S HN 0.390 nan 8.310 nan 0.000 0.552 128 S N 2.093 117.800 115.700 0.012 0.000 3.919 128 S HA 0.108 4.578 4.470 -0.000 0.000 0.245 128 S C 0.507 175.112 174.600 0.008 0.000 1.344 128 S CA -0.413 57.793 58.200 0.010 0.000 0.896 128 S CB -0.859 62.347 63.200 0.010 0.000 1.557 128 S HN 0.509 nan 8.310 nan 0.000 0.468 129 K N 0.380 120.783 120.400 0.006 0.000 2.520 129 K HA 0.551 4.871 4.320 -0.000 0.000 0.256 129 K C 0.165 176.767 176.600 0.003 0.000 1.033 129 K CA -0.832 55.458 56.287 0.004 0.000 1.007 129 K CB 0.231 32.732 32.500 0.002 0.000 1.330 129 K HN 0.148 nan 8.250 nan 0.000 0.507 134 S N 1.737 117.436 115.700 -0.001 0.000 4.158 134 S HA -0.159 4.311 4.470 -0.000 0.000 0.538 134 S C 1.036 175.635 174.600 -0.002 0.000 1.794 134 S CA 2.933 61.132 58.200 -0.001 0.000 4.172 134 S CB -1.683 61.516 63.200 -0.001 0.000 0.768 134 S HN 2.171 nan 8.310 nan 0.000 0.455 135 G N 1.353 110.151 108.800 -0.002 0.000 4.855 135 G HA2 0.630 4.590 3.960 -0.000 0.000 0.275 135 G HA3 0.630 4.590 3.960 -0.000 0.000 0.275 135 G C -0.048 174.850 174.900 -0.005 0.000 1.282 135 G CA 0.689 45.787 45.100 -0.003 0.000 0.930 135 G HN 1.298 nan 8.290 nan 0.000 0.575 136 G N -0.224 108.572 108.800 -0.006 0.000 2.561 136 G HA2 0.762 4.722 3.960 -0.000 0.000 0.310 136 G HA3 0.762 4.722 3.960 -0.000 0.000 0.310 136 G C -0.376 174.516 174.900 -0.013 0.000 1.292 136 G CA 0.375 45.469 45.100 -0.010 0.000 0.811 136 G HN 0.801 nan 8.290 nan 0.000 0.482 137 T N -2.630 111.912 114.554 -0.020 0.000 2.804 137 T HA 0.862 5.212 4.350 -0.000 0.000 0.272 137 T C 0.196 174.875 174.700 -0.034 0.000 0.986 137 T CA 0.279 62.362 62.100 -0.028 0.000 0.999 137 T CB 1.542 70.385 68.868 -0.041 0.000 1.307 137 T HN 1.895 nan 8.240 nan 0.000 0.586 138 A N -0.246 122.545 122.820 -0.048 0.000 2.346 138 A HA 0.964 5.284 4.320 -0.000 0.000 0.313 138 A C -0.395 177.130 177.584 -0.098 0.000 1.140 138 A CA -0.731 51.272 52.037 -0.056 0.000 0.826 138 A CB 1.041 20.016 19.000 -0.041 0.000 1.332 138 A HN 1.677 nan 8.150 nan 0.000 0.457 139 A N 0.050 122.812 122.820 -0.097 0.000 2.455 139 A HA 0.724 5.044 4.320 -0.000 0.000 0.300 139 A C -1.007 176.497 177.584 -0.133 0.000 1.040 139 A CA -0.390 51.565 52.037 -0.137 0.000 0.697 139 A CB 0.929 19.877 19.000 -0.086 0.000 1.265 139 A HN 2.064 nan 8.150 nan 0.000 0.407 140 L N -0.432 120.661 121.223 -0.217 0.000 2.403 140 L HA 1.115 5.455 4.340 -0.000 0.000 0.253 140 L C 0.063 176.817 176.870 -0.194 0.000 1.045 140 L CA -0.089 54.655 54.840 -0.160 0.000 0.845 140 L CB 1.396 43.358 42.059 -0.162 0.000 1.447 140 L HN 1.492 nan 8.230 nan 0.000 0.411 141 G N -1.411 107.412 108.800 0.037 0.000 2.489 141 G HA2 0.562 4.522 3.960 -0.000 0.000 0.305 141 G HA3 0.562 4.522 3.960 -0.000 0.000 0.305 141 G C -1.961 173.248 174.900 0.516 0.000 1.311 141 G CA -0.376 44.913 45.100 0.315 0.000 0.813 141 G HN 0.833 nan 8.290 nan 0.000 0.480 142 c N -0.659 118.247 118.600 0.511 0.000 2.561 142 c HA 0.789 5.359 4.570 -0.000 0.000 0.319 142 c C -0.502 173.670 174.090 0.135 0.000 1.198 142 c CA -0.502 55.962 56.329 0.226 0.000 1.665 142 c CB 1.005 43.512 42.510 -0.005 0.000 2.258 142 c HN 0.719 nan 8.230 nan 0.000 0.493 143 L N 3.447 124.721 121.223 0.085 0.000 2.305 143 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 143 L C -0.453 176.370 176.870 -0.078 0.000 1.013 143 L CA 0.139 55.002 54.840 0.039 0.000 0.819 143 L CB 1.462 43.577 42.059 0.092 0.000 1.227 143 L HN 0.556 nan 8.230 nan 0.000 0.417 144 V N 5.039 124.900 119.914 -0.088 0.000 2.192 144 V HA 0.376 4.496 4.120 -0.000 0.000 0.264 144 V C 0.193 176.238 176.094 -0.083 0.000 1.155 144 V CA -0.704 61.482 62.300 -0.190 0.000 1.005 144 V CB 0.118 31.768 31.823 -0.287 0.000 1.201 144 V HN 0.706 nan 8.190 nan 0.000 0.468 145 K N 2.096 122.433 120.400 -0.104 0.000 2.098 145 K HA 0.378 4.698 4.320 -0.000 0.000 0.258 145 K C -0.384 176.267 176.600 0.085 0.000 0.973 145 K CA -0.479 55.827 56.287 0.031 0.000 0.898 145 K CB 0.818 33.310 32.500 -0.013 0.000 1.057 145 K HN 0.574 nan 8.250 nan 0.000 0.447 146 D N 2.217 122.720 120.400 0.171 0.000 3.133 146 D HA -0.214 4.426 4.640 -0.000 0.000 0.239 146 D C -1.277 175.178 176.300 0.259 0.000 1.136 146 D CA 1.292 55.382 54.000 0.150 0.000 0.898 146 D CB -1.116 39.734 40.800 0.083 0.000 0.959 146 D HN 0.514 nan 8.370 nan 0.000 0.415 147 Y N -1.007 119.339 120.300 0.077 0.000 2.644 147 Y HA 0.822 5.372 4.550 -0.000 0.000 0.338 147 Y C -1.456 174.594 175.900 0.250 0.000 1.119 147 Y CA -1.930 56.261 58.100 0.152 0.000 1.060 147 Y CB 1.506 39.986 38.460 0.034 0.000 1.294 147 Y HN 0.028 nan 8.280 nan 0.000 0.472 148 F N 2.598 122.663 119.950 0.192 0.000 2.660 148 F HA 0.610 5.137 4.527 -0.000 0.000 0.320 148 F C -3.232 172.746 175.800 0.297 0.000 1.099 148 F CA -1.532 56.509 58.000 0.069 0.000 1.061 148 F CB 2.336 41.286 39.000 -0.082 0.000 1.300 148 F HN 0.494 nan 8.300 nan 0.000 0.479 149 P HA 0.309 nan 4.420 nan 0.000 0.286 149 P C -1.403 175.869 177.300 -0.048 0.000 1.292 149 P CA -0.391 62.342 63.100 -0.612 0.000 0.842 149 P CB 1.956 33.263 31.700 -0.655 0.000 1.207 150 E N 0.963 121.095 120.200 -0.113 0.000 2.405 150 E HA 0.369 4.719 4.350 -0.000 0.000 0.253 150 E C -1.870 174.712 176.600 -0.029 0.000 1.257 150 E CA -1.571 54.780 56.400 -0.082 0.000 0.960 150 E CB -1.049 28.421 29.700 -0.382 0.000 1.077 150 E HN 0.335 nan 8.360 nan 0.000 0.512 151 P HA 0.177 nan 4.420 nan 0.000 0.312 151 P C -0.662 176.648 177.300 0.017 0.000 1.308 151 P CA -0.452 62.641 63.100 -0.012 0.000 0.743 151 P CB 0.679 32.359 31.700 -0.033 0.000 1.364 152 V N -4.877 115.013 119.914 -0.041 0.000 3.048 152 V HA 0.657 4.777 4.120 -0.000 0.000 0.303 152 V C -0.610 175.433 176.094 -0.086 0.000 1.214 152 V CA -0.784 61.440 62.300 -0.126 0.000 0.984 152 V CB 1.079 32.685 31.823 -0.361 0.000 1.054 152 V HN 0.772 nan 8.190 nan 0.000 0.430 153 T N 0.321 114.826 114.554 -0.081 0.000 2.885 153 T HA 0.923 5.273 4.350 -0.000 0.000 0.285 153 T C -0.445 174.197 174.700 -0.097 0.000 1.019 153 T CA -0.737 61.325 62.100 -0.065 0.000 1.010 153 T CB 1.923 70.766 68.868 -0.042 0.000 1.022 153 T HN 0.964 nan 8.240 nan 0.000 0.466 163 S N 0.387 116.118 115.700 0.050 0.000 3.486 163 S HA -0.222 4.248 4.470 -0.000 0.000 0.371 163 S C 1.377 175.999 174.600 0.037 0.000 1.001 163 S CA 1.355 59.571 58.200 0.026 0.000 1.164 163 S CB -1.301 61.911 63.200 0.021 0.000 0.911 163 S HN 1.019 nan 8.310 nan 0.000 0.472 164 G N -0.924 107.908 108.800 0.053 0.000 2.159 164 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.256 164 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.256 164 G C 0.774 175.713 174.900 0.065 0.000 0.977 164 G CA 0.874 46.007 45.100 0.055 0.000 0.652 164 G HN 1.538 nan 8.290 nan 0.000 0.531 165 A N -0.733 122.136 122.820 0.081 0.000 1.903 165 A HA 0.577 4.897 4.320 -0.000 0.000 0.213 165 A C 1.285 178.924 177.584 0.092 0.000 1.185 165 A CA 1.091 53.174 52.037 0.077 0.000 0.628 165 A CB 0.116 19.163 19.000 0.077 0.000 0.830 165 A HN 0.864 nan 8.150 nan 0.000 0.446 166 L N 1.457 122.764 121.223 0.139 0.000 2.257 166 L HA 0.281 4.621 4.340 -0.000 0.000 0.290 166 L C 1.160 178.106 176.870 0.127 0.000 1.044 166 L CA 0.412 55.334 54.840 0.137 0.000 0.810 166 L CB 1.523 43.701 42.059 0.199 0.000 1.193 166 L HN 0.620 nan 8.230 nan 0.000 0.425 167 T N -1.726 112.864 114.554 0.061 0.000 3.232 167 T HA 0.058 4.408 4.350 -0.000 0.000 0.259 167 T C 0.795 175.488 174.700 -0.013 0.000 0.987 167 T CA 0.363 62.491 62.100 0.046 0.000 1.096 167 T CB -0.064 68.826 68.868 0.037 0.000 1.131 167 T HN 0.536 nan 8.240 nan 0.000 0.445 168 S N 1.619 117.300 115.700 -0.032 0.000 2.552 168 S HA 0.491 4.961 4.470 -0.000 0.000 0.289 168 S C 1.053 175.572 174.600 -0.135 0.000 1.304 168 S CA -0.002 58.156 58.200 -0.070 0.000 1.063 168 S CB -0.508 62.661 63.200 -0.051 0.000 0.848 168 S HN 1.843 nan 8.310 nan 0.000 0.499 172 H N 0.858 119.926 119.070 -0.004 0.000 3.021 172 H HA 0.370 4.926 4.556 -0.000 0.000 0.293 172 H C -0.769 174.528 175.328 -0.051 0.000 1.244 172 H CA -0.508 55.471 56.048 -0.114 0.000 1.596 172 H CB 1.541 31.181 29.762 -0.203 0.000 1.720 172 H HN 0.636 nan 8.280 nan 0.000 0.537 173 T N 3.741 118.353 114.554 0.095 0.000 2.729 173 T HA 0.150 4.500 4.350 -0.000 0.000 0.296 173 T C 0.125 174.833 174.700 0.013 0.000 0.928 173 T CA -0.336 61.854 62.100 0.150 0.000 1.045 173 T CB 0.036 68.972 68.868 0.113 0.000 0.902 173 T HN 0.164 nan 8.240 nan 0.000 0.500 174 F N 3.732 123.718 119.950 0.060 0.000 2.389 174 F HA 0.363 4.890 4.527 -0.000 0.000 0.337 174 F C -1.697 174.110 175.800 0.012 0.000 1.112 174 F CA -2.499 55.515 58.000 0.023 0.000 1.192 174 F CB -0.148 38.868 39.000 0.027 0.000 1.185 174 F HN 0.342 nan 8.300 nan 0.000 0.552 175 P HA 0.128 nan 4.420 nan 0.000 0.266 175 P C -0.733 176.614 177.300 0.078 0.000 1.195 175 P CA -0.165 62.970 63.100 0.059 0.000 0.768 175 P CB 0.448 32.161 31.700 0.022 0.000 0.838 176 A N 2.867 125.699 122.820 0.020 0.000 2.536 176 A HA 0.211 4.531 4.320 -0.000 0.000 0.234 176 A C -0.116 177.493 177.584 0.042 0.000 1.076 176 A CA 0.360 52.410 52.037 0.021 0.000 0.769 176 A CB -0.054 18.853 19.000 -0.154 0.000 1.020 176 A HN 0.401 nan 8.150 nan 0.000 0.508 177 V N 3.310 123.289 119.914 0.108 0.000 2.462 177 V HA 0.216 4.336 4.120 -0.000 0.000 0.288 177 V C -0.525 175.673 176.094 0.174 0.000 1.020 177 V CA -0.531 61.840 62.300 0.118 0.000 0.857 177 V CB 1.286 33.161 31.823 0.088 0.000 1.013 177 V HN 0.852 nan 8.190 nan 0.000 0.431 178 L N 6.057 127.418 121.223 0.230 0.000 2.534 178 L HA 0.236 4.576 4.340 -0.000 0.000 0.271 178 L C 0.485 177.388 176.870 0.055 0.000 1.178 178 L CA 0.963 55.903 54.840 0.166 0.000 0.907 178 L CB 0.506 42.662 42.059 0.161 0.000 1.164 178 L HN 0.657 nan 8.230 nan 0.000 0.482 179 Q N 2.783 122.586 119.800 0.005 0.000 2.260 179 Q HA 0.383 4.723 4.340 -0.000 0.000 0.242 179 Q C 0.504 176.497 176.000 -0.012 0.000 0.932 179 Q CA -0.403 55.404 55.803 0.006 0.000 0.891 179 Q CB 1.140 29.883 28.738 0.008 0.000 1.222 179 Q HN 0.872 nan 8.270 nan 0.000 0.453 183 G N 1.554 110.304 108.800 -0.084 0.000 2.141 183 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.231 183 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.231 183 G C -0.369 174.437 174.900 -0.157 0.000 0.984 183 G CA 0.091 45.115 45.100 -0.126 0.000 0.660 183 G HN 0.383 nan 8.290 nan 0.000 0.525 184 L N 0.247 121.384 121.223 -0.145 0.000 2.329 184 L HA 0.604 4.944 4.340 -0.000 0.000 0.279 184 L C 0.348 177.077 176.870 -0.236 0.000 1.014 184 L CA -1.626 53.114 54.840 -0.166 0.000 0.814 184 L CB 0.788 42.819 42.059 -0.046 0.000 1.257 184 L HN 0.075 nan 8.230 nan 0.000 0.424 185 Y N 0.672 120.790 120.300 -0.303 0.000 2.336 185 Y HA 0.316 4.866 4.550 -0.000 0.000 0.331 185 Y C 1.012 176.794 175.900 -0.197 0.000 1.211 185 Y CA 0.207 58.077 58.100 -0.383 0.000 1.346 185 Y CB 1.146 39.165 38.460 -0.734 0.000 1.271 185 Y HN 0.560 nan 8.280 nan 0.000 0.538 186 S N 3.024 118.841 115.700 0.195 0.000 2.607 186 S HA 0.829 5.299 4.470 -0.000 0.000 0.303 186 S C -1.630 173.130 174.600 0.266 0.000 1.086 186 S CA -0.587 57.755 58.200 0.237 0.000 0.995 186 S CB 0.896 64.175 63.200 0.132 0.000 1.084 186 S HN 0.565 nan 8.310 nan 0.000 0.507 187 L N 2.496 123.843 121.223 0.207 0.000 2.622 187 L HA 0.754 5.094 4.340 -0.000 0.000 0.258 187 L C -1.671 175.254 176.870 0.092 0.000 0.996 187 L CA -0.204 54.726 54.840 0.149 0.000 0.858 187 L CB 1.742 43.873 42.059 0.121 0.000 1.449 187 L HN 0.932 nan 8.230 nan 0.000 0.411 188 S N 0.926 116.703 115.700 0.128 0.000 2.603 188 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 188 S C -1.206 173.570 174.600 0.292 0.000 1.168 188 S CA -0.519 57.758 58.200 0.129 0.000 0.963 188 S CB 1.687 64.885 63.200 -0.004 0.000 1.078 188 S HN 0.713 nan 8.310 nan 0.000 0.477 189 S N 2.129 118.011 115.700 0.302 0.000 2.478 189 S HA 0.819 5.289 4.470 -0.000 0.000 0.312 189 S C -0.251 174.674 174.600 0.542 0.000 1.094 189 S CA -0.276 58.189 58.200 0.442 0.000 1.081 189 S CB 0.684 64.100 63.200 0.361 0.000 1.007 189 S HN 1.741 nan 8.310 nan 0.000 0.475 190 V N 2.345 122.523 119.914 0.440 0.000 3.158 190 V HA 1.017 5.137 4.120 -0.000 0.000 0.311 190 V C -0.774 175.235 176.094 -0.141 0.000 1.181 190 V CA -0.716 61.683 62.300 0.165 0.000 1.054 190 V CB 1.552 33.485 31.823 0.183 0.000 1.085 190 V HN 0.779 nan 8.190 nan 0.000 0.446 191 V N 1.203 120.876 119.914 -0.401 0.000 2.924 191 V HA 0.709 4.829 4.120 -0.000 0.000 0.300 191 V C -0.323 175.515 176.094 -0.426 0.000 1.227 191 V CA 0.550 62.537 62.300 -0.522 0.000 0.954 191 V CB 2.468 33.741 31.823 -0.918 0.000 1.055 191 V HN 1.552 nan 8.190 nan 0.000 0.429 192 T N 3.404 117.763 114.554 -0.324 0.000 2.837 192 T HA 0.811 5.161 4.350 -0.000 0.000 0.285 192 T C -0.646 173.898 174.700 -0.261 0.000 0.984 192 T CA -0.606 61.347 62.100 -0.246 0.000 1.049 192 T CB 1.545 70.317 68.868 -0.160 0.000 0.947 192 T HN 1.129 nan 8.240 nan 0.000 0.472 193 V N 3.410 123.181 119.914 -0.238 0.000 3.087 193 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 193 V C -2.578 173.461 176.094 -0.093 0.000 1.187 193 V CA -2.588 59.599 62.300 -0.187 0.000 0.999 193 V CB 2.619 34.251 31.823 -0.319 0.000 1.049 193 V HN 0.906 nan 8.190 nan 0.000 0.431 194 P HA 0.035 nan 4.420 nan 0.000 0.262 194 P C 0.901 178.206 177.300 0.008 0.000 1.182 194 P CA 0.700 63.794 63.100 -0.009 0.000 0.761 194 P CB 0.815 32.519 31.700 0.007 0.000 0.795 195 S N 2.644 118.343 115.700 -0.001 0.000 2.387 195 S HA -0.236 4.234 4.470 -0.000 0.000 0.230 195 S C 1.997 176.611 174.600 0.024 0.000 1.035 195 S CA 1.756 59.960 58.200 0.008 0.000 1.014 195 S CB -1.512 61.688 63.200 0.000 0.000 0.836 195 S HN 0.634 nan 8.310 nan 0.000 0.466 196 S N 3.295 119.008 115.700 0.022 0.000 2.353 196 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 196 S C 2.121 176.743 174.600 0.036 0.000 1.035 196 S CA 1.610 59.823 58.200 0.023 0.000 1.025 196 S CB -1.527 61.682 63.200 0.015 0.000 0.902 196 S HN 0.895 nan 8.310 nan 0.000 0.440 197 S N 2.523 118.255 115.700 0.054 0.000 2.488 197 S HA -0.051 4.419 4.470 -0.000 0.000 0.246 197 S C 1.713 176.370 174.600 0.094 0.000 0.992 197 S CA 1.032 59.275 58.200 0.071 0.000 0.963 197 S CB -1.116 62.159 63.200 0.125 0.000 0.754 197 S HN 0.521 nan 8.310 nan 0.000 0.519 198 L N 1.352 122.647 121.223 0.120 0.000 1.965 198 L HA -0.159 4.181 4.340 -0.000 0.000 0.226 198 L C 2.972 179.880 176.870 0.065 0.000 1.083 198 L CA 1.793 56.719 54.840 0.143 0.000 0.790 198 L CB -1.325 40.789 42.059 0.091 0.000 0.898 198 L HN 0.565 nan 8.230 nan 0.000 0.439 199 G N -1.540 107.278 108.800 0.030 0.000 2.598 199 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 199 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 199 G C 0.751 175.637 174.900 -0.022 0.000 1.131 199 G CA 0.801 45.904 45.100 0.004 0.000 0.785 199 G HN 0.469 nan 8.290 nan 0.000 0.539 206 Y N 3.374 123.741 120.300 0.113 0.000 2.338 206 Y HA 0.702 5.252 4.550 -0.000 0.000 0.328 206 Y C 0.318 176.391 175.900 0.288 0.000 0.965 206 Y CA -1.632 56.592 58.100 0.206 0.000 1.208 206 Y CB 0.912 39.467 38.460 0.159 0.000 1.132 206 Y HN 0.701 nan 8.280 nan 0.000 0.469 207 I N 1.193 122.006 120.570 0.405 0.000 2.447 207 I HA 0.674 4.844 4.170 -0.000 0.000 0.287 207 I C -0.386 175.750 176.117 0.033 0.000 1.023 207 I CA -1.052 60.373 61.300 0.209 0.000 1.083 207 I CB 1.198 39.255 38.000 0.095 0.000 1.245 207 I HN 0.612 nan 8.210 nan 0.000 0.434 208 c N 4.144 122.527 118.600 -0.361 0.000 2.435 208 c HA 0.532 5.102 4.570 -0.000 0.000 0.375 208 c C -0.041 173.758 174.090 -0.485 0.000 1.281 208 c CA -0.489 55.261 56.329 -0.964 0.000 1.963 208 c CB -0.034 41.392 42.510 -1.808 0.000 2.490 208 c HN 0.805 nan 8.230 nan 0.000 0.557 209 N N 3.288 121.751 118.700 -0.397 0.000 2.439 209 N HA 0.415 5.155 4.740 -0.000 0.000 0.249 209 N C -0.551 174.821 175.510 -0.231 0.000 1.003 209 N CA -0.192 52.722 53.050 -0.228 0.000 0.942 209 N CB 1.687 40.089 38.487 -0.141 0.000 1.115 209 N HN 0.664 nan 8.380 nan 0.000 0.505 210 V N 2.483 122.282 119.914 -0.192 0.000 2.532 210 V HA 0.393 4.513 4.120 -0.000 0.000 0.295 210 V C 0.305 176.330 176.094 -0.114 0.000 1.041 210 V CA -0.711 61.483 62.300 -0.176 0.000 0.926 210 V CB 1.598 33.309 31.823 -0.187 0.000 0.992 210 V HN 0.627 nan 8.190 nan 0.000 0.457 211 N N 1.970 120.611 118.700 -0.099 0.000 2.235 211 N HA 0.424 5.164 4.740 -0.000 0.000 0.293 211 N C -1.349 174.170 175.510 0.016 0.000 1.083 211 N CA -0.487 52.540 53.050 -0.038 0.000 0.801 211 N CB 2.169 40.637 38.487 -0.032 0.000 1.559 211 N HN 0.972 nan 8.380 nan 0.000 0.472 212 H N 2.517 121.544 119.070 -0.072 0.000 2.661 212 H HA 0.186 4.742 4.556 -0.000 0.000 0.243 212 H C 0.224 175.554 175.328 0.003 0.000 1.410 212 H CA -0.265 55.760 56.048 -0.038 0.000 1.509 212 H CB 0.596 30.323 29.762 -0.057 0.000 1.761 212 H HN 0.518 nan 8.280 nan 0.000 0.576 213 K N 1.482 121.953 120.400 0.118 0.000 2.089 213 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 213 K C -1.071 175.512 176.600 -0.027 0.000 1.048 213 K CA 1.774 58.079 56.287 0.030 0.000 0.926 213 K CB -0.714 31.811 32.500 0.042 0.000 0.714 213 K HN 0.449 nan 8.250 nan 0.000 0.448 214 P HA -0.179 nan 4.420 nan 0.000 0.217 214 P C 1.069 178.281 177.300 -0.146 0.000 1.148 214 P CA 1.704 64.784 63.100 -0.033 0.000 0.834 214 P CB 0.053 31.818 31.700 0.108 0.000 0.783 215 S N -3.457 112.026 115.700 -0.363 0.000 2.593 215 S HA 0.162 4.632 4.470 -0.000 0.000 0.236 215 S C 0.449 174.954 174.600 -0.158 0.000 0.991 215 S CA -0.443 57.606 58.200 -0.252 0.000 0.963 215 S CB -1.256 61.749 63.200 -0.325 0.000 0.865 215 S HN 0.100 nan 8.310 nan 0.000 0.488 216 N N 1.132 119.756 118.700 -0.127 0.000 2.705 216 N HA -0.128 4.612 4.740 -0.000 0.000 0.255 216 N C -1.091 174.383 175.510 -0.059 0.000 1.008 216 N CA 0.815 53.826 53.050 -0.066 0.000 0.742 216 N CB -0.941 37.521 38.487 -0.041 0.000 0.906 216 N HN 0.455 nan 8.380 nan 0.000 0.541 217 T N 0.816 115.328 114.554 -0.071 0.000 2.888 217 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 217 T C -0.159 174.530 174.700 -0.019 0.000 1.017 217 T CA -0.368 61.709 62.100 -0.039 0.000 1.022 217 T CB 2.176 71.023 68.868 -0.036 0.000 1.013 217 T HN 0.050 nan 8.240 nan 0.000 0.465 218 K N 1.573 121.960 120.400 -0.021 0.000 2.498 218 K HA 0.758 5.078 4.320 -0.000 0.000 0.254 218 K C -1.689 174.891 176.600 -0.033 0.000 0.933 218 K CA -0.800 55.471 56.287 -0.028 0.000 0.806 218 K CB 2.594 35.079 32.500 -0.025 0.000 1.301 218 K HN 0.309 nan 8.250 nan 0.000 0.432 219 V N 1.711 121.594 119.914 -0.051 0.000 2.851 219 V HA 0.285 4.405 4.120 -0.000 0.000 0.307 219 V C -1.779 174.271 176.094 -0.074 0.000 1.129 219 V CA -1.007 61.262 62.300 -0.052 0.000 0.932 219 V CB 2.396 34.186 31.823 -0.056 0.000 1.024 219 V HN 0.776 nan 8.190 nan 0.000 0.426 220 D N 2.641 123.008 120.400 -0.054 0.000 2.542 220 D HA 0.541 5.181 4.640 -0.000 0.000 0.252 220 D C -0.675 175.604 176.300 -0.035 0.000 1.222 220 D CA -0.433 53.529 54.000 -0.063 0.000 0.895 220 D CB 1.914 42.690 40.800 -0.041 0.000 1.207 220 D HN 0.510 nan 8.370 nan 0.000 0.558 221 K N 1.688 122.060 120.400 -0.047 0.000 2.270 221 K HA 0.424 4.744 4.320 -0.000 0.000 0.255 221 K C -0.468 176.159 176.600 0.045 0.000 0.936 221 K CA -0.889 55.402 56.287 0.008 0.000 0.809 221 K CB 1.812 34.326 32.500 0.023 0.000 1.131 221 K HN 0.225 nan 8.250 nan 0.000 0.427 226 E N 3.914 124.206 120.200 0.153 0.000 2.179 226 E HA 0.607 4.957 4.350 -0.000 0.000 0.275 226 E C -2.258 174.399 176.600 0.095 0.000 0.945 226 E CA -2.245 54.226 56.400 0.118 0.000 0.792 226 E CB 1.589 31.339 29.700 0.082 0.000 1.125 226 E HN 0.465 nan 8.360 nan 0.000 0.397 227 P HA -0.033 nan 4.420 nan 0.000 0.263 227 P C -0.831 176.497 177.300 0.046 0.000 1.195 227 P CA -0.092 63.046 63.100 0.063 0.000 0.762 227 P CB 0.469 32.203 31.700 0.057 0.000 0.799 228 K N 2.608 123.032 120.400 0.040 0.000 2.466 228 K HA 0.038 4.358 4.320 -0.000 0.000 0.278 228 K C 0.691 177.306 176.600 0.024 0.000 1.048 228 K CA 0.477 56.783 56.287 0.031 0.000 1.088 228 K CB -0.081 32.435 32.500 0.027 0.000 0.884 228 K HN 0.568 nan 8.250 nan 0.000 0.478 229 S N 2.117 117.830 115.700 0.021 0.000 2.546 229 S HA -0.008 4.462 4.470 -0.000 0.000 0.290 229 S C 0.927 175.536 174.600 0.016 0.000 1.290 229 S CA -0.872 57.335 58.200 0.012 0.000 1.069 229 S CB 0.471 63.676 63.200 0.010 0.000 0.846 229 S HN 0.601 nan 8.310 nan 0.000 0.495 236 T N -1.341 113.257 114.554 0.073 0.000 3.558 236 T HA -0.243 4.107 4.350 -0.000 0.000 0.391 236 T C 0.089 174.828 174.700 0.065 0.000 0.766 236 T CA 0.775 62.908 62.100 0.056 0.000 1.951 236 T CB -1.750 67.130 68.868 0.020 0.000 1.743 236 T HN 0.584 nan 8.240 nan 0.000 0.688 237 H N 2.383 121.454 119.070 0.001 0.000 3.243 237 H HA 0.263 4.819 4.556 -0.000 0.000 0.267 237 H C 1.433 176.761 175.328 -0.001 0.000 0.875 237 H CA 1.620 57.668 56.048 0.000 0.000 1.413 237 H CB 0.264 30.027 29.762 0.001 0.000 1.459 237 H HN 0.730 nan 8.280 nan 0.000 0.536 238 T N 1.676 116.217 114.554 -0.023 0.000 2.822 238 T HA 0.096 4.446 4.350 -0.000 0.000 0.288 238 T C 0.154 174.869 174.700 0.025 0.000 0.991 238 T CA -0.202 61.893 62.100 -0.007 0.000 1.176 238 T CB -0.378 68.466 68.868 -0.040 0.000 0.951 238 T HN 0.703 nan 8.240 nan 0.000 0.526 239 C N 7.030 126.344 119.300 0.023 0.000 2.999 239 C HA 0.208 4.668 4.460 -0.000 0.000 0.357 239 C C -2.270 172.729 174.990 0.015 0.000 1.042 239 C CA -1.395 57.635 59.018 0.021 0.000 1.363 239 C CB -0.700 27.060 27.740 0.034 0.000 1.683 239 C HN 1.111 nan 8.230 nan 0.000 0.434 240 P HA 0.352 nan 4.420 nan 0.000 0.268 240 P C -2.259 175.041 177.300 -0.001 0.000 1.208 240 P CA -0.175 62.926 63.100 0.002 0.000 0.777 240 P CB 0.063 31.762 31.700 -0.001 0.000 0.875 241 P HA 0.087 nan 4.420 nan 0.000 0.273 241 P C -0.282 177.013 177.300 -0.009 0.000 1.250 241 P CA -0.263 62.835 63.100 -0.004 0.000 0.793 241 P CB 0.055 31.756 31.700 0.001 0.000 1.011 242 C N -0.747 118.544 119.300 -0.014 0.000 3.690 242 C HA -0.049 4.411 4.460 -0.000 0.000 0.295 242 C C -0.633 174.341 174.990 -0.028 0.000 1.283 242 C CA -0.623 58.383 59.018 -0.019 0.000 2.212 242 C CB -3.196 24.538 27.740 -0.009 0.000 1.407 242 C HN 0.639 nan 8.230 nan 0.000 0.595 243 P HA 0.385 nan 4.420 nan 0.000 0.255 243 P C 0.534 177.798 177.300 -0.059 0.000 1.357 243 P CA 1.357 64.430 63.100 -0.045 0.000 0.839 243 P CB -0.008 31.665 31.700 -0.045 0.000 1.356 244 A N 1.302 124.084 122.820 -0.063 0.000 2.317 244 A HA 0.674 4.994 4.320 -0.000 0.000 0.327 244 A C -2.226 175.343 177.584 -0.025 0.000 1.178 244 A CA -1.354 50.646 52.037 -0.061 0.000 0.817 244 A CB -0.004 18.942 19.000 -0.091 0.000 1.189 244 A HN 0.037 nan 8.150 nan 0.000 0.489 245 P HA 0.394 nan 4.420 nan 0.000 0.273 245 P C -0.462 176.843 177.300 0.008 0.000 1.250 245 P CA -0.185 62.913 63.100 -0.002 0.000 0.793 245 P CB 0.509 32.210 31.700 0.001 0.000 1.011 246 E N 0.555 120.761 120.200 0.009 0.000 2.952 246 E HA 0.221 4.571 4.350 -0.000 0.000 0.347 246 E C -1.739 174.866 176.600 0.009 0.000 1.103 246 E CA -0.139 56.268 56.400 0.012 0.000 0.910 246 E CB -0.181 29.526 29.700 0.012 0.000 1.428 246 E HN 0.199 nan 8.360 nan 0.000 0.389 247 L N 3.698 124.927 121.223 0.010 0.000 2.551 247 L HA 0.526 4.866 4.340 -0.000 0.000 0.248 247 L C -2.074 174.802 176.870 0.010 0.000 1.509 247 L CA -0.056 54.789 54.840 0.008 0.000 0.842 247 L CB 0.647 42.711 42.059 0.007 0.000 1.087 247 L HN 0.303 nan 8.230 nan 0.000 0.512 248 L N 0.070 121.298 121.223 0.008 0.000 2.540 248 L HA 0.578 4.918 4.340 -0.000 0.000 0.256 248 L C 0.865 177.733 176.870 -0.003 0.000 1.001 248 L CA -0.816 54.028 54.840 0.006 0.000 0.843 248 L CB 2.126 44.191 42.059 0.010 0.000 1.436 248 L HN 0.198 nan 8.230 nan 0.000 0.410 249 G N 0.468 109.262 108.800 -0.011 0.000 3.392 249 G HA2 0.458 4.418 3.960 -0.000 0.000 0.247 249 G HA3 0.458 4.418 3.960 -0.000 0.000 0.247 249 G C 0.584 175.467 174.900 -0.028 0.000 1.161 249 G CA 0.644 45.733 45.100 -0.019 0.000 1.739 249 G HN 1.085 nan 8.290 nan 0.000 0.619 250 G N 0.527 109.315 108.800 -0.020 0.000 2.728 250 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.294 250 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.294 250 G C -2.350 172.532 174.900 -0.029 0.000 1.342 250 G CA -0.489 44.597 45.100 -0.024 0.000 0.866 250 G HN 0.405 nan 8.290 nan 0.000 0.534 251 P HA 0.422 nan 4.420 nan 0.000 0.271 251 P C -0.182 177.067 177.300 -0.085 0.000 1.244 251 P CA 0.072 63.151 63.100 -0.035 0.000 0.793 251 P CB 0.963 32.646 31.700 -0.028 0.000 0.984 252 S N -0.688 114.944 115.700 -0.113 0.000 2.600 252 S HA 0.558 5.028 4.470 -0.000 0.000 0.300 252 S C -0.378 174.003 174.600 -0.365 0.000 1.087 252 S CA -0.659 57.388 58.200 -0.255 0.000 0.965 252 S CB 1.451 64.478 63.200 -0.288 0.000 1.089 252 S HN 0.238 nan 8.310 nan 0.000 0.496 253 V N 2.189 121.782 119.914 -0.535 0.000 2.769 253 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 253 V C -1.564 174.112 176.094 -0.696 0.000 1.061 253 V CA -0.592 61.449 62.300 -0.432 0.000 0.931 253 V CB 1.410 33.106 31.823 -0.211 0.000 1.010 253 V HN 0.783 nan 8.190 nan 0.000 0.433 254 F N 3.601 123.598 119.950 0.077 0.000 2.574 254 F HA 0.687 5.214 4.527 -0.000 0.000 0.313 254 F C -0.529 175.250 175.800 -0.035 0.000 1.130 254 F CA -0.678 57.306 58.000 -0.026 0.000 0.936 254 F CB 1.836 40.841 39.000 0.009 0.000 1.219 254 F HN 0.283 nan 8.300 nan 0.000 0.445 255 L N 3.196 124.385 121.223 -0.057 0.000 2.334 255 L HA 0.795 5.135 4.340 -0.000 0.000 0.272 255 L C -1.560 175.074 176.870 -0.393 0.000 1.020 255 L CA -0.618 54.219 54.840 -0.005 0.000 0.812 255 L CB 1.261 43.374 42.059 0.090 0.000 1.264 255 L HN 0.399 nan 8.230 nan 0.000 0.439 256 F N 3.564 123.601 119.950 0.146 0.000 2.565 256 F HA 0.669 5.196 4.527 -0.000 0.000 0.313 256 F C -2.237 173.587 175.800 0.040 0.000 1.091 256 F CA -1.713 56.337 58.000 0.084 0.000 0.915 256 F CB 1.609 40.639 39.000 0.050 0.000 1.208 256 F HN 0.354 nan 8.300 nan 0.000 0.453 257 P HA 0.323 nan 4.420 nan 0.000 0.280 257 P C -2.771 174.389 177.300 -0.234 0.000 1.272 257 P CA -1.768 61.307 63.100 -0.041 0.000 0.819 257 P CB 0.918 32.693 31.700 0.124 0.000 1.122 258 P HA 0.120 nan 4.420 nan 0.000 0.272 258 P C -0.388 176.693 177.300 -0.365 0.000 1.240 258 P CA -0.036 62.750 63.100 -0.524 0.000 0.791 258 P CB 0.388 31.600 31.700 -0.813 0.000 0.978 259 K N 1.921 122.169 120.400 -0.252 0.000 2.298 259 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 259 K C -1.681 174.820 176.600 -0.165 0.000 1.032 259 K CA -1.991 54.200 56.287 -0.160 0.000 0.958 259 K CB -0.369 32.066 32.500 -0.108 0.000 0.978 259 K HN 0.223 nan 8.250 nan 0.000 0.472 260 P HA -0.281 nan 4.420 nan 0.000 0.214 260 P C 1.263 178.515 177.300 -0.079 0.000 1.172 260 P CA 1.734 64.781 63.100 -0.088 0.000 0.925 260 P CB 0.219 31.885 31.700 -0.057 0.000 0.793 261 K N -0.413 119.953 120.400 -0.056 0.000 2.074 261 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 261 K C 1.520 178.105 176.600 -0.024 0.000 1.048 261 K CA 2.297 58.566 56.287 -0.031 0.000 0.926 261 K CB -0.633 31.861 32.500 -0.009 0.000 0.713 261 K HN 0.035 nan 8.250 nan 0.000 0.444 262 D N -0.314 120.057 120.400 -0.047 0.000 2.123 262 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 262 D C 1.913 178.229 176.300 0.027 0.000 0.992 262 D CA 2.064 56.046 54.000 -0.030 0.000 0.833 262 D CB -0.426 40.310 40.800 -0.107 0.000 0.954 262 D HN 0.511 nan 8.370 nan 0.000 0.455 263 T N -1.828 112.692 114.554 -0.056 0.000 2.951 263 T HA 0.006 4.356 4.350 -0.000 0.000 0.268 263 T C 1.983 176.725 174.700 0.070 0.000 1.073 263 T CA 0.556 62.661 62.100 0.008 0.000 1.134 263 T CB -0.278 68.518 68.868 -0.120 0.000 0.884 263 T HN 0.122 nan 8.240 nan 0.000 0.479 264 L N -0.751 120.464 121.223 -0.014 0.000 2.189 264 L HA 0.352 4.692 4.340 -0.000 0.000 0.199 264 L C 1.359 178.226 176.870 -0.005 0.000 1.074 264 L CA 0.209 55.018 54.840 -0.052 0.000 0.783 264 L CB -0.176 41.836 42.059 -0.079 0.000 0.955 264 L HN 0.240 nan 8.230 nan 0.000 0.460 265 M N 0.335 119.938 119.600 0.004 0.000 2.249 265 M HA 0.070 4.550 4.480 -0.000 0.000 0.351 265 M C 1.172 177.429 176.300 -0.072 0.000 1.180 265 M CA 0.160 55.458 55.300 -0.003 0.000 1.127 265 M CB 1.640 34.261 32.600 0.036 0.000 1.546 265 M HN 0.050 nan 8.290 nan 0.000 0.461 266 I N 2.480 122.978 120.570 -0.120 0.000 2.406 266 I HA -0.165 4.005 4.170 -0.000 0.000 0.249 266 I C 1.938 178.022 176.117 -0.056 0.000 1.122 266 I CA 1.502 62.694 61.300 -0.180 0.000 1.431 266 I CB -0.259 37.640 38.000 -0.169 0.000 1.087 266 I HN 0.811 nan 8.210 nan 0.000 0.424 267 S N 1.211 116.892 115.700 -0.032 0.000 2.461 267 S HA -0.165 4.305 4.470 -0.000 0.000 0.246 267 S C 1.078 175.684 174.600 0.010 0.000 1.007 267 S CA 0.593 58.787 58.200 -0.009 0.000 0.976 267 S CB -0.397 62.799 63.200 -0.006 0.000 0.763 267 S HN 0.519 nan 8.310 nan 0.000 0.508 268 R N -0.050 120.468 120.500 0.030 0.000 2.750 268 R HA 0.532 4.872 4.340 -0.000 0.000 0.281 268 R C -0.819 175.542 176.300 0.101 0.000 0.972 268 R CA -0.386 55.737 56.100 0.038 0.000 0.912 268 R CB 1.733 32.039 30.300 0.011 0.000 1.187 268 R HN 0.172 nan 8.270 nan 0.000 0.464 269 T N 2.248 116.815 114.554 0.023 0.000 2.837 269 T HA 0.397 4.747 4.350 -0.000 0.000 0.285 269 T C -2.383 172.215 174.700 -0.170 0.000 0.984 269 T CA -2.170 59.898 62.100 -0.053 0.000 1.049 269 T CB 1.026 69.853 68.868 -0.069 0.000 0.947 269 T HN 0.204 nan 8.240 nan 0.000 0.472 270 P HA 0.232 nan 4.420 nan 0.000 0.265 270 P C -0.939 176.164 177.300 -0.327 0.000 1.193 270 P CA 0.074 62.947 63.100 -0.378 0.000 0.765 270 P CB 0.323 31.724 31.700 -0.498 0.000 0.823 271 E N 2.112 122.113 120.200 -0.332 0.000 2.302 271 E HA 0.333 4.683 4.350 -0.000 0.000 0.263 271 E C -1.590 174.843 176.600 -0.277 0.000 0.897 271 E CA -0.655 55.578 56.400 -0.277 0.000 0.809 271 E CB 1.145 30.724 29.700 -0.202 0.000 1.270 271 E HN 0.043 nan 8.360 nan 0.000 0.410 272 V N 4.049 123.800 119.914 -0.272 0.000 2.350 272 V HA 0.310 4.430 4.120 -0.000 0.000 0.276 272 V C 0.108 176.200 176.094 -0.003 0.000 1.028 272 V CA -0.399 61.808 62.300 -0.155 0.000 0.860 272 V CB 1.432 33.156 31.823 -0.165 0.000 0.990 272 V HN 0.690 nan 8.190 nan 0.000 0.453 273 T N 3.955 118.587 114.554 0.129 0.000 2.875 273 T HA 0.314 4.664 4.350 -0.000 0.000 0.284 273 T C -0.380 174.587 174.700 0.445 0.000 0.995 273 T CA -0.228 62.005 62.100 0.222 0.000 1.060 273 T CB 1.179 70.100 68.868 0.089 0.000 0.967 273 T HN 0.745 nan 8.240 nan 0.000 0.476 274 c N 4.791 123.650 118.600 0.432 0.000 2.356 274 c HA 0.706 5.276 4.570 -0.000 0.000 0.324 274 c C 0.065 174.370 174.090 0.358 0.000 1.167 274 c CA -0.513 56.065 56.329 0.413 0.000 1.420 274 c CB -0.914 41.787 42.510 0.318 0.000 2.036 274 c HN 0.789 nan 8.230 nan 0.000 0.435 275 V N 6.895 127.074 119.914 0.442 0.000 2.713 275 V HA 0.819 4.939 4.120 -0.000 0.000 0.307 275 V C -0.501 175.804 176.094 0.351 0.000 1.052 275 V CA -0.019 62.506 62.300 0.375 0.000 0.967 275 V CB 2.125 34.176 31.823 0.380 0.000 1.019 275 V HN 0.682 nan 8.190 nan 0.000 0.459 276 V N 5.969 126.061 119.914 0.297 0.000 2.709 276 V HA 0.721 4.841 4.120 -0.000 0.000 0.308 276 V C -0.334 175.871 176.094 0.184 0.000 1.062 276 V CA -0.159 62.258 62.300 0.195 0.000 0.901 276 V CB 1.809 33.724 31.823 0.152 0.000 1.003 276 V HN 0.986 nan 8.190 nan 0.000 0.425 277 V N -0.140 119.861 119.914 0.144 0.000 3.167 277 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 277 V C -0.529 175.630 176.094 0.108 0.000 1.207 277 V CA -0.999 61.395 62.300 0.156 0.000 1.059 277 V CB 1.875 33.824 31.823 0.210 0.000 1.079 277 V HN 0.757 nan 8.190 nan 0.000 0.446 278 D N -0.640 119.826 120.400 0.109 0.000 2.716 278 D HA -0.120 4.520 4.640 -0.000 0.000 0.239 278 D C -0.331 176.014 176.300 0.076 0.000 1.125 278 D CA 1.128 55.176 54.000 0.081 0.000 0.681 278 D CB -1.206 39.633 40.800 0.065 0.000 1.070 278 D HN 0.740 nan 8.370 nan 0.000 0.432 279 V N 1.260 121.240 119.914 0.111 0.000 2.270 279 V HA 0.237 4.357 4.120 -0.000 0.000 0.263 279 V C 0.782 176.973 176.094 0.162 0.000 1.066 279 V CA -0.369 62.013 62.300 0.136 0.000 0.857 279 V CB 0.903 32.849 31.823 0.204 0.000 1.099 279 V HN 0.449 nan 8.190 nan 0.000 0.476 280 S N 2.479 118.252 115.700 0.122 0.000 2.554 280 S HA -0.055 4.415 4.470 -0.000 0.000 0.290 280 S C 1.008 175.728 174.600 0.201 0.000 1.309 280 S CA 0.084 58.371 58.200 0.143 0.000 1.047 280 S CB 0.323 63.581 63.200 0.096 0.000 0.828 280 S HN 0.715 nan 8.310 nan 0.000 0.509 281 H N 1.476 120.580 119.070 0.056 0.000 2.521 281 H HA 0.038 4.594 4.556 -0.000 0.000 0.286 281 H C 1.632 177.030 175.328 0.116 0.000 1.034 281 H CA 1.633 57.753 56.048 0.120 0.000 1.278 281 H CB -0.104 29.677 29.762 0.031 0.000 1.386 281 H HN 0.781 nan 8.280 nan 0.000 0.567 282 E N -0.107 120.200 120.200 0.178 0.000 2.216 282 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 282 E C -0.212 176.437 176.600 0.081 0.000 0.988 282 E CA 0.994 57.460 56.400 0.109 0.000 0.834 282 E CB 0.365 30.109 29.700 0.075 0.000 0.772 282 E HN 0.441 nan 8.360 nan 0.000 0.479 283 D N -0.447 120.003 120.400 0.084 0.000 2.517 283 D HA 0.075 4.715 4.640 -0.000 0.000 0.263 283 D C -2.061 174.269 176.300 0.050 0.000 1.233 283 D CA -0.986 53.042 54.000 0.047 0.000 0.849 283 D CB 1.536 42.351 40.800 0.026 0.000 1.261 283 D HN -0.058 nan 8.370 nan 0.000 0.516 284 P HA -0.071 nan 4.420 nan 0.000 0.235 284 P C 0.320 177.551 177.300 -0.114 0.000 1.177 284 P CA 0.220 63.296 63.100 -0.040 0.000 0.785 284 P CB 0.699 32.297 31.700 -0.169 0.000 0.885 285 E N 0.924 121.079 120.200 -0.075 0.000 2.415 285 E HA 0.220 4.570 4.350 -0.000 0.000 0.260 285 E C -0.913 175.641 176.600 -0.077 0.000 1.016 285 E CA -0.062 56.296 56.400 -0.071 0.000 0.924 285 E CB 0.378 30.050 29.700 -0.046 0.000 0.961 285 E HN -0.121 nan 8.360 nan 0.000 0.459 286 V N 4.854 124.719 119.914 -0.081 0.000 2.876 286 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 286 V C -0.429 175.573 176.094 -0.153 0.000 1.085 286 V CA -0.868 61.334 62.300 -0.163 0.000 0.945 286 V CB 2.040 33.745 31.823 -0.196 0.000 1.017 286 V HN 0.630 nan 8.190 nan 0.000 0.428 287 K N 2.420 122.643 120.400 -0.296 0.000 2.468 287 K HA 0.713 5.033 4.320 -0.000 0.000 0.252 287 K C -1.989 174.402 176.600 -0.348 0.000 0.932 287 K CA -0.464 55.732 56.287 -0.152 0.000 0.794 287 K CB 1.778 34.244 32.500 -0.056 0.000 1.241 287 K HN 0.452 nan 8.250 nan 0.000 0.428 288 F N 1.226 121.145 119.950 -0.053 0.000 2.523 288 F HA 0.527 5.054 4.527 -0.000 0.000 0.329 288 F C 0.239 175.931 175.800 -0.179 0.000 1.061 288 F CA -0.853 57.046 58.000 -0.169 0.000 0.967 288 F CB 1.581 40.455 39.000 -0.211 0.000 1.218 288 F HN 0.368 nan 8.300 nan 0.000 0.480 289 N N 0.613 119.231 118.700 -0.138 0.000 2.287 289 N HA 0.279 5.019 4.740 -0.000 0.000 0.289 289 N C -2.079 173.303 175.510 -0.213 0.000 1.066 289 N CA -0.564 52.441 53.050 -0.075 0.000 0.841 289 N CB 2.090 40.671 38.487 0.157 0.000 1.599 289 N HN 0.570 nan 8.380 nan 0.000 0.476 290 W N 1.376 122.691 121.300 0.026 0.000 2.532 290 W HA 0.458 5.118 4.660 -0.000 0.000 0.321 290 W C -0.837 175.651 176.519 -0.052 0.000 1.037 290 W CA -0.578 56.820 57.345 0.089 0.000 1.220 290 W CB 0.966 30.446 29.460 0.033 0.000 1.361 290 W HN 0.348 nan 8.180 nan 0.000 0.468 291 Y N 2.552 122.970 120.300 0.197 0.000 2.326 291 Y HA 0.565 5.115 4.550 -0.000 0.000 0.331 291 Y C 0.251 176.169 175.900 0.030 0.000 0.962 291 Y CA -1.367 56.779 58.100 0.075 0.000 1.167 291 Y CB 0.871 39.347 38.460 0.028 0.000 1.148 291 Y HN 0.089 nan 8.280 nan 0.000 0.463 300 E N 3.207 123.297 120.200 -0.184 0.000 2.404 300 E HA 0.583 4.933 4.350 -0.000 0.000 0.261 300 E C -0.558 175.917 176.600 -0.208 0.000 1.074 300 E CA -0.260 55.906 56.400 -0.390 0.000 0.917 300 E CB 1.584 30.941 29.700 -0.573 0.000 0.965 300 E HN 0.890 nan 8.360 nan 0.000 0.433 301 V N 1.438 121.199 119.914 -0.255 0.000 2.932 301 V HA 0.348 4.468 4.120 -0.000 0.000 0.307 301 V C -0.942 175.024 176.094 -0.214 0.000 1.147 301 V CA -0.769 61.466 62.300 -0.107 0.000 0.951 301 V CB 1.667 33.472 31.823 -0.030 0.000 1.031 301 V HN 0.817 nan 8.190 nan 0.000 0.426 302 H N 2.543 121.628 119.070 0.025 0.000 2.672 302 H HA 0.259 4.815 4.556 -0.000 0.000 0.277 302 H C 1.450 176.788 175.328 0.018 0.000 1.074 302 H CA 0.294 56.376 56.048 0.056 0.000 1.173 302 H CB 0.126 29.912 29.762 0.040 0.000 1.558 302 H HN 0.822 nan 8.280 nan 0.000 0.539 303 N N 1.061 119.798 118.700 0.063 0.000 2.627 303 N HA 0.000 4.740 4.740 -0.000 0.000 0.196 303 N C 0.600 176.064 175.510 -0.076 0.000 1.268 303 N CA 0.342 53.389 53.050 -0.004 0.000 0.904 303 N CB 0.159 38.630 38.487 -0.026 0.000 1.016 303 N HN 0.227 nan 8.380 nan 0.000 0.448 304 A N 0.739 123.501 122.820 -0.096 0.000 2.296 304 A HA 0.387 4.707 4.320 -0.000 0.000 0.264 304 A C 0.239 177.782 177.584 -0.068 0.000 1.097 304 A CA -0.423 51.494 52.037 -0.199 0.000 0.811 304 A CB 0.579 19.413 19.000 -0.276 0.000 1.072 304 A HN 0.347 nan 8.150 nan 0.000 0.495 305 K N 0.071 120.416 120.400 -0.092 0.000 2.482 305 K HA 0.490 4.810 4.320 -0.000 0.000 0.251 305 K C -1.474 175.094 176.600 -0.053 0.000 0.936 305 K CA -0.297 55.959 56.287 -0.051 0.000 0.791 305 K CB 1.784 34.242 32.500 -0.070 0.000 1.213 305 K HN 0.606 nan 8.250 nan 0.000 0.428 306 T N 4.384 118.918 114.554 -0.033 0.000 2.770 306 T HA 0.295 4.645 4.350 -0.000 0.000 0.283 306 T C -0.651 174.021 174.700 -0.046 0.000 0.988 306 T CA -0.838 61.220 62.100 -0.069 0.000 0.957 306 T CB 0.902 69.747 68.868 -0.039 0.000 0.930 306 T HN 0.351 nan 8.240 nan 0.000 0.443 307 K N 3.952 124.316 120.400 -0.059 0.000 2.219 307 K HA 0.315 4.635 4.320 -0.000 0.000 0.258 307 K C -1.988 174.602 176.600 -0.017 0.000 1.008 307 K CA -2.063 54.202 56.287 -0.036 0.000 0.928 307 K CB 0.145 32.622 32.500 -0.038 0.000 0.983 307 K HN 0.383 nan 8.250 nan 0.000 0.484 308 P HA 0.072 nan 4.420 nan 0.000 0.271 308 P C -0.543 176.756 177.300 -0.002 0.000 1.244 308 P CA -0.041 63.053 63.100 -0.009 0.000 0.793 308 P CB 0.554 32.248 31.700 -0.011 0.000 0.984 309 R N 0.442 120.928 120.500 -0.023 0.000 2.500 309 R HA 0.461 4.801 4.340 -0.000 0.000 0.277 309 R C 0.470 176.790 176.300 0.032 0.000 1.026 309 R CA -0.486 55.600 56.100 -0.023 0.000 1.058 309 R CB 0.939 31.131 30.300 -0.179 0.000 1.078 309 R HN 0.503 nan 8.270 nan 0.000 0.509 310 E N 0.662 120.935 120.200 0.122 0.000 2.392 310 E HA 0.185 4.535 4.350 -0.000 0.000 0.269 310 E C -1.174 175.596 176.600 0.283 0.000 0.924 310 E CA -0.848 55.646 56.400 0.157 0.000 0.784 310 E CB 2.460 32.213 29.700 0.088 0.000 1.292 310 E HN 0.423 nan 8.360 nan 0.000 0.447 311 E N 1.068 121.384 120.200 0.192 0.000 2.242 311 E HA 0.125 4.475 4.350 -0.000 0.000 0.275 311 E C -0.771 175.853 176.600 0.040 0.000 1.002 311 E CA -0.465 55.996 56.400 0.101 0.000 0.841 311 E CB 0.860 30.607 29.700 0.078 0.000 1.109 311 E HN 0.180 nan 8.360 nan 0.000 0.394 312 Q N 1.768 121.577 119.800 0.015 0.000 2.240 312 Q HA 0.119 4.459 4.340 -0.000 0.000 0.260 312 Q C 0.276 176.322 176.000 0.075 0.000 1.018 312 Q CA -0.506 55.325 55.803 0.047 0.000 0.898 312 Q CB 0.385 29.167 28.738 0.075 0.000 1.301 312 Q HN 0.700 nan 8.270 nan 0.000 0.469 313 Y N 1.634 121.939 120.300 0.008 0.000 2.070 313 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 313 Y C 1.220 177.111 175.900 -0.016 0.000 1.148 313 Y CA 1.797 59.896 58.100 -0.001 0.000 1.125 313 Y CB -0.130 38.333 38.460 0.004 0.000 0.975 313 Y HN 0.725 nan 8.280 nan 0.000 0.492 318 T N -0.534 114.023 114.554 0.005 0.000 2.883 318 T HA 0.795 5.145 4.350 -0.000 0.000 0.296 318 T C -1.150 173.468 174.700 -0.138 0.000 1.117 318 T CA -0.612 61.472 62.100 -0.027 0.000 1.006 318 T CB 1.209 70.110 68.868 0.055 0.000 1.191 318 T HN 0.141 nan 8.240 nan 0.000 0.508 319 Y N 0.036 120.373 120.300 0.062 0.000 2.534 319 Y HA 0.700 5.250 4.550 -0.000 0.000 0.329 319 Y C 0.734 176.670 175.900 0.061 0.000 1.154 319 Y CA -1.471 56.647 58.100 0.029 0.000 1.192 319 Y CB 1.700 40.143 38.460 -0.028 0.000 1.275 319 Y HN 0.657 nan 8.280 nan 0.000 0.491 320 R N 1.901 122.565 120.500 0.274 0.000 2.415 320 R HA 0.575 4.915 4.340 -0.000 0.000 0.292 320 R C -2.181 174.218 176.300 0.164 0.000 1.295 320 R CA -0.265 55.949 56.100 0.188 0.000 1.137 320 R CB 0.304 30.688 30.300 0.140 0.000 1.135 320 R HN 0.538 nan 8.270 nan 0.000 0.560 321 V N 4.189 124.220 119.914 0.195 0.000 2.539 321 V HA 0.489 4.609 4.120 -0.000 0.000 0.292 321 V C -0.136 176.099 176.094 0.235 0.000 1.045 321 V CA -0.596 61.833 62.300 0.215 0.000 0.945 321 V CB 1.790 33.802 31.823 0.315 0.000 0.993 321 V HN 0.347 nan 8.190 nan 0.000 0.464 322 V N 2.840 122.798 119.914 0.075 0.000 2.760 322 V HA 0.542 4.662 4.120 -0.000 0.000 0.309 322 V C -0.344 175.587 176.094 -0.272 0.000 1.077 322 V CA -0.424 61.850 62.300 -0.042 0.000 0.910 322 V CB 2.196 34.019 31.823 -0.000 0.000 1.008 322 V HN 0.839 nan 8.190 nan 0.000 0.424 323 S N 3.241 118.704 115.700 -0.394 0.000 2.640 323 S HA 0.622 5.092 4.470 -0.000 0.000 0.320 323 S C -0.674 173.970 174.600 0.074 0.000 1.097 323 S CA -0.538 57.493 58.200 -0.282 0.000 1.092 323 S CB 1.170 64.034 63.200 -0.560 0.000 0.988 323 S HN 1.118 nan 8.310 nan 0.000 0.470 324 V N 4.562 124.436 119.914 -0.066 0.000 2.333 324 V HA 0.642 4.762 4.120 -0.000 0.000 0.274 324 V C -0.317 175.572 176.094 -0.341 0.000 1.028 324 V CA -0.834 61.378 62.300 -0.146 0.000 0.851 324 V CB 0.751 32.498 31.823 -0.125 0.000 1.000 324 V HN 0.730 nan 8.190 nan 0.000 0.456 325 L N 6.677 127.519 121.223 -0.635 0.000 2.352 325 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 325 L C 1.044 177.640 176.870 -0.457 0.000 1.109 325 L CA 0.204 54.567 54.840 -0.795 0.000 0.952 325 L CB 0.545 41.672 42.059 -1.553 0.000 1.314 325 L HN 0.962 nan 8.230 nan 0.000 0.427 326 T N 2.367 116.732 114.554 -0.315 0.000 2.736 326 T HA 0.277 4.627 4.350 -0.000 0.000 0.275 326 T C 0.638 175.209 174.700 -0.215 0.000 0.962 326 T CA -0.022 61.931 62.100 -0.246 0.000 1.214 326 T CB -0.460 68.296 68.868 -0.185 0.000 0.904 326 T HN 0.539 nan 8.240 nan 0.000 0.529 327 V N 2.703 122.480 119.914 -0.228 0.000 3.610 327 V HA 0.669 4.789 4.120 -0.000 0.000 0.285 327 V C 0.265 176.277 176.094 -0.137 0.000 1.012 327 V CA -1.248 60.988 62.300 -0.106 0.000 0.975 327 V CB 0.503 32.237 31.823 -0.149 0.000 1.247 327 V HN 0.837 nan 8.190 nan 0.000 0.424 328 L N 0.170 121.383 121.223 -0.017 0.000 2.330 328 L HA 0.536 4.876 4.340 -0.000 0.000 0.271 328 L C 1.562 178.407 176.870 -0.042 0.000 1.013 328 L CA -0.916 53.873 54.840 -0.085 0.000 0.816 328 L CB 1.674 43.754 42.059 0.034 0.000 1.287 328 L HN 0.757 nan 8.230 nan 0.000 0.435 329 H N 1.073 120.192 119.070 0.082 0.000 2.290 329 H HA -0.178 4.377 4.556 -0.000 0.000 0.298 329 H C 1.624 177.038 175.328 0.142 0.000 1.087 329 H CA 1.814 57.921 56.048 0.098 0.000 1.291 329 H CB 0.078 29.873 29.762 0.054 0.000 1.369 329 H HN 0.596 nan 8.280 nan 0.000 0.492 330 Q N 1.019 120.961 119.800 0.237 0.000 2.030 330 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 330 Q C 2.022 178.117 176.000 0.158 0.000 0.986 330 Q CA 1.435 57.337 55.803 0.164 0.000 0.843 330 Q CB -0.285 28.525 28.738 0.120 0.000 0.904 330 Q HN 0.488 nan 8.270 nan 0.000 0.420 331 D N -0.341 120.167 120.400 0.180 0.000 2.108 331 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 331 D C 1.522 177.982 176.300 0.268 0.000 0.995 331 D CA 1.123 55.247 54.000 0.208 0.000 0.834 331 D CB -0.537 40.437 40.800 0.290 0.000 0.967 331 D HN 0.356 nan 8.370 nan 0.000 0.446 332 W N 2.034 123.430 121.300 0.160 0.000 2.315 332 W HA -0.203 4.457 4.660 -0.000 0.000 0.323 332 W C 2.197 178.751 176.519 0.058 0.000 1.233 332 W CA 1.047 58.449 57.345 0.095 0.000 1.267 332 W CB -0.563 28.871 29.460 -0.044 0.000 1.160 332 W HN -0.026 nan 8.180 nan 0.000 0.474 333 L N 0.841 122.194 121.223 0.218 0.000 2.187 333 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 333 L C 2.098 178.961 176.870 -0.013 0.000 1.100 333 L CA 1.215 56.106 54.840 0.084 0.000 0.765 333 L CB -1.092 41.046 42.059 0.131 0.000 0.904 333 L HN 0.057 nan 8.230 nan 0.000 0.437 334 N N 0.086 118.791 118.700 0.008 0.000 2.457 334 N HA -0.040 4.700 4.740 -0.000 0.000 0.180 334 N C 1.351 176.824 175.510 -0.061 0.000 1.050 334 N CA 1.140 54.185 53.050 -0.010 0.000 0.906 334 N CB 0.604 39.103 38.487 0.019 0.000 0.968 334 N HN 0.440 nan 8.380 nan 0.000 0.445 335 G N 0.649 109.370 108.800 -0.132 0.000 2.138 335 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.193 335 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.193 335 G C -0.057 174.769 174.900 -0.124 0.000 0.998 335 G CA -0.367 44.625 45.100 -0.179 0.000 0.668 335 G HN 0.171 nan 8.290 nan 0.000 0.516 336 K N 1.129 121.498 120.400 -0.052 0.000 2.472 336 K HA 0.333 4.653 4.320 -0.000 0.000 0.280 336 K C 0.556 177.172 176.600 0.027 0.000 1.028 336 K CA 0.241 56.516 56.287 -0.019 0.000 1.045 336 K CB 0.400 32.917 32.500 0.028 0.000 0.902 336 K HN 0.454 nan 8.250 nan 0.000 0.478 337 E N 3.125 123.294 120.200 -0.051 0.000 2.167 337 E HA 0.134 4.484 4.350 -0.000 0.000 0.284 337 E C -1.013 175.601 176.600 0.023 0.000 1.016 337 E CA -0.515 55.908 56.400 0.039 0.000 0.817 337 E CB 0.411 30.111 29.700 0.001 0.000 1.080 337 E HN 0.363 nan 8.360 nan 0.000 0.397 338 Y N 2.700 123.064 120.300 0.107 0.000 2.457 338 Y HA 0.454 5.004 4.550 -0.000 0.000 0.333 338 Y C -0.015 176.010 175.900 0.209 0.000 1.119 338 Y CA -0.761 57.462 58.100 0.206 0.000 1.143 338 Y CB 1.604 40.236 38.460 0.286 0.000 1.230 338 Y HN 0.274 nan 8.280 nan 0.000 0.469 339 K N 1.518 122.157 120.400 0.397 0.000 2.513 339 K HA 0.524 4.844 4.320 -0.000 0.000 0.251 339 K C -1.756 174.973 176.600 0.216 0.000 0.939 339 K CA -0.656 55.775 56.287 0.240 0.000 0.793 339 K CB 2.369 34.921 32.500 0.087 0.000 1.241 339 K HN 0.701 nan 8.250 nan 0.000 0.431 340 c N 3.864 122.468 118.600 0.007 0.000 2.291 340 c HA 0.360 4.930 4.570 -0.000 0.000 0.322 340 c C -0.386 173.564 174.090 -0.234 0.000 1.205 340 c CA -0.617 55.502 56.329 -0.351 0.000 1.495 340 c CB -0.538 41.675 42.510 -0.496 0.000 2.127 340 c HN 0.822 nan 8.230 nan 0.000 0.452 341 K N 5.443 125.716 120.400 -0.211 0.000 2.234 341 K HA 0.697 5.017 4.320 -0.000 0.000 0.277 341 K C -1.143 175.340 176.600 -0.195 0.000 1.038 341 K CA -0.336 55.850 56.287 -0.169 0.000 0.888 341 K CB 1.054 33.477 32.500 -0.128 0.000 1.091 341 K HN 0.624 nan 8.250 nan 0.000 0.467 342 V N 2.499 122.276 119.914 -0.228 0.000 2.680 342 V HA 0.431 4.551 4.120 -0.000 0.000 0.309 342 V C -0.733 175.208 176.094 -0.255 0.000 1.052 342 V CA -0.819 61.278 62.300 -0.339 0.000 0.908 342 V CB 2.024 33.575 31.823 -0.452 0.000 1.001 342 V HN 0.814 nan 8.190 nan 0.000 0.431 343 S N 3.509 119.056 115.700 -0.254 0.000 2.571 343 S HA 0.545 5.015 4.470 -0.000 0.000 0.284 343 S C -0.763 173.737 174.600 -0.167 0.000 1.128 343 S CA -0.747 57.351 58.200 -0.171 0.000 0.970 343 S CB 1.515 64.645 63.200 -0.116 0.000 1.039 343 S HN 0.863 nan 8.310 nan 0.000 0.485 344 N N 0.994 119.618 118.700 -0.128 0.000 2.225 344 N HA 0.306 5.046 4.740 -0.000 0.000 0.298 344 N C 0.665 176.137 175.510 -0.064 0.000 1.076 344 N CA -0.550 52.440 53.050 -0.100 0.000 0.792 344 N CB 1.267 39.696 38.487 -0.097 0.000 1.498 344 N HN 0.510 nan 8.380 nan 0.000 0.474 345 K N 1.897 122.269 120.400 -0.047 0.000 2.103 345 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 345 K C 1.381 177.967 176.600 -0.023 0.000 1.048 345 K CA 1.637 57.906 56.287 -0.030 0.000 0.930 345 K CB -0.075 32.413 32.500 -0.020 0.000 0.716 345 K HN 0.600 nan 8.250 nan 0.000 0.444 346 A N 0.612 123.421 122.820 -0.020 0.000 2.235 346 A HA 0.099 4.419 4.320 -0.000 0.000 0.208 346 A C 0.668 178.239 177.584 -0.021 0.000 1.172 346 A CA 0.146 52.176 52.037 -0.011 0.000 0.786 346 A CB -0.085 18.917 19.000 0.004 0.000 0.804 346 A HN 0.274 nan 8.150 nan 0.000 0.479 347 L N 0.565 121.766 121.223 -0.036 0.000 2.307 347 L HA 0.315 4.655 4.340 -0.000 0.000 0.284 347 L C -1.130 175.714 176.870 -0.043 0.000 1.023 347 L CA -2.121 52.692 54.840 -0.046 0.000 0.810 347 L CB 2.294 44.312 42.059 -0.069 0.000 1.231 347 L HN 0.083 nan 8.230 nan 0.000 0.423 348 P HA -0.033 nan 4.420 nan 0.000 0.215 348 P C -0.102 177.174 177.300 -0.041 0.000 1.157 348 P CA 0.694 63.773 63.100 -0.034 0.000 0.859 348 P CB 0.455 32.137 31.700 -0.030 0.000 0.786 349 A N 0.208 122.998 122.820 -0.050 0.000 2.413 349 A HA 0.630 4.950 4.320 -0.000 0.000 0.307 349 A C -2.714 174.825 177.584 -0.074 0.000 1.087 349 A CA -1.935 50.068 52.037 -0.056 0.000 0.750 349 A CB 0.857 19.825 19.000 -0.053 0.000 1.296 349 A HN -0.061 nan 8.150 nan 0.000 0.423 350 P HA 0.151 nan 4.420 nan 0.000 0.274 350 P C -0.529 176.703 177.300 -0.114 0.000 1.291 350 P CA 0.165 63.205 63.100 -0.100 0.000 0.815 350 P CB 0.146 31.792 31.700 -0.090 0.000 0.897 351 I N 4.501 124.993 120.570 -0.130 0.000 2.533 351 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 351 I C 1.200 177.231 176.117 -0.144 0.000 1.109 351 I CA 0.177 61.396 61.300 -0.135 0.000 1.412 351 I CB -0.173 37.734 38.000 -0.154 0.000 1.396 351 I HN 0.520 nan 8.210 nan 0.000 0.543 352 E N 6.664 126.786 120.200 -0.130 0.000 2.275 352 E HA 0.643 4.993 4.350 -0.000 0.000 0.270 352 E C -1.455 175.088 176.600 -0.095 0.000 0.882 352 E CA -1.056 55.265 56.400 -0.133 0.000 0.758 352 E CB 2.431 32.029 29.700 -0.170 0.000 1.195 352 E HN 0.411 nan 8.360 nan 0.000 0.419 353 K N 1.270 121.630 120.400 -0.067 0.000 2.385 353 K HA 0.495 4.815 4.320 -0.000 0.000 0.248 353 K C -0.835 175.782 176.600 0.029 0.000 0.955 353 K CA -0.956 55.319 56.287 -0.020 0.000 0.816 353 K CB 2.365 34.860 32.500 -0.008 0.000 1.250 353 K HN 0.761 nan 8.250 nan 0.000 0.434 354 T N -0.919 113.665 114.554 0.050 0.000 2.912 354 T HA 0.745 5.095 4.350 -0.000 0.000 0.288 354 T C -0.516 174.262 174.700 0.130 0.000 1.030 354 T CA -0.660 61.501 62.100 0.101 0.000 1.020 354 T CB 1.133 70.038 68.868 0.062 0.000 1.056 354 T HN 0.491 nan 8.240 nan 0.000 0.480 358 K N 0.843 120.330 120.400 -1.521 0.000 2.485 358 K HA 0.387 4.707 4.320 -0.000 0.000 0.277 358 K C 0.409 176.815 176.600 -0.324 0.000 0.990 358 K CA 0.300 56.050 56.287 -0.895 0.000 0.994 358 K CB 0.222 32.140 32.500 -0.970 0.000 0.906 358 K HN 0.965 nan 8.250 nan 0.000 0.488 359 A N 5.624 128.375 122.820 -0.115 0.000 2.476 359 A HA 0.090 4.410 4.320 -0.000 0.000 0.275 359 A C -0.164 177.357 177.584 -0.105 0.000 1.133 359 A CA -0.140 51.849 52.037 -0.081 0.000 0.797 359 A CB 0.060 19.027 19.000 -0.054 0.000 1.081 359 A HN 0.670 nan 8.150 nan 0.000 0.510 360 K N 1.339 121.694 120.400 -0.076 0.000 2.120 360 K HA 0.649 4.969 4.320 -0.000 0.000 0.245 360 K C 0.571 177.184 176.600 0.020 0.000 1.024 360 K CA 0.657 56.919 56.287 -0.043 0.000 0.906 360 K CB 0.964 33.448 32.500 -0.026 0.000 1.051 360 K HN 1.268 nan 8.250 nan 0.000 0.491 364 P HA 0.148 nan 4.420 nan 0.000 0.266 364 P C -0.479 177.007 177.300 0.310 0.000 1.195 364 P CA 0.216 63.499 63.100 0.304 0.000 0.768 364 P CB 0.712 32.526 31.700 0.190 0.000 0.838 365 R N 1.789 122.516 120.500 0.379 0.000 2.532 365 R HA 0.224 4.564 4.340 -0.000 0.000 0.297 365 R C -0.292 176.163 176.300 0.259 0.000 0.984 365 R CA -0.796 55.469 56.100 0.275 0.000 0.884 365 R CB 1.832 32.281 30.300 0.247 0.000 1.182 365 R HN 0.517 nan 8.270 nan 0.000 0.442 366 E N 5.306 125.616 120.200 0.184 0.000 2.351 366 E HA 0.095 4.445 4.350 -0.000 0.000 0.266 366 E C -1.963 174.684 176.600 0.079 0.000 1.031 366 E CA -1.531 54.953 56.400 0.140 0.000 0.911 366 E CB 0.740 30.507 29.700 0.112 0.000 0.986 366 E HN 0.199 nan 8.360 nan 0.000 0.446 367 P HA 0.040 nan 4.420 nan 0.000 0.279 367 P C -1.290 175.959 177.300 -0.085 0.000 1.239 367 P CA -0.053 63.034 63.100 -0.021 0.000 0.789 367 P CB 0.810 32.376 31.700 -0.225 0.000 0.933 368 Q N 0.988 120.723 119.800 -0.108 0.000 2.290 368 Q HA 0.475 4.815 4.340 -0.000 0.000 0.259 368 Q C -0.597 175.097 176.000 -0.509 0.000 0.941 368 Q CA -0.937 54.679 55.803 -0.311 0.000 0.912 368 Q CB 1.742 30.330 28.738 -0.250 0.000 1.244 368 Q HN 0.227 nan 8.270 nan 0.000 0.441 369 V N 3.257 122.802 119.914 -0.616 0.000 2.435 369 V HA 0.439 4.559 4.120 -0.000 0.000 0.290 369 V C -1.109 174.594 176.094 -0.651 0.000 1.030 369 V CA -0.730 61.263 62.300 -0.512 0.000 0.881 369 V CB 0.522 32.143 31.823 -0.337 0.000 0.983 369 V HN 0.610 nan 8.190 nan 0.000 0.445 370 Y N 1.542 121.804 120.300 -0.062 0.000 2.386 370 Y HA 0.559 5.109 4.550 -0.000 0.000 0.334 370 Y C 0.472 176.373 175.900 0.003 0.000 1.002 370 Y CA -1.058 57.029 58.100 -0.022 0.000 1.068 370 Y CB 2.178 40.632 38.460 -0.009 0.000 1.203 370 Y HN 0.725 nan 8.280 nan 0.000 0.443 371 T N 1.866 116.538 114.554 0.196 0.000 2.875 371 T HA 0.867 5.217 4.350 -0.000 0.000 0.284 371 T C -0.718 174.104 174.700 0.203 0.000 0.995 371 T CA -0.739 61.477 62.100 0.193 0.000 1.060 371 T CB 0.932 69.920 68.868 0.200 0.000 0.967 371 T HN 0.489 nan 8.240 nan 0.000 0.476 372 L N 3.666 125.007 121.223 0.197 0.000 2.409 372 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 372 L C -2.312 174.598 176.870 0.066 0.000 0.980 372 L CA -2.480 52.441 54.840 0.134 0.000 0.826 372 L CB 2.523 44.659 42.059 0.128 0.000 1.268 372 L HN 0.500 nan 8.230 nan 0.000 0.407 373 P HA 0.319 nan 4.420 nan 0.000 0.277 373 P C -2.675 174.511 177.300 -0.191 0.000 1.271 373 P CA -1.581 61.464 63.100 -0.092 0.000 0.795 373 P CB -0.201 31.603 31.700 0.173 0.000 1.101 374 P HA 0.040 nan 4.420 nan 0.000 0.268 374 P C 0.226 177.449 177.300 -0.129 0.000 1.208 374 P CA 0.256 63.174 63.100 -0.303 0.000 0.777 374 P CB 0.154 31.584 31.700 -0.450 0.000 0.875 375 S N 1.500 117.141 115.700 -0.097 0.000 2.580 375 S HA 0.113 4.583 4.470 -0.000 0.000 0.274 375 S C 1.410 175.991 174.600 -0.030 0.000 1.329 375 S CA -0.383 57.789 58.200 -0.047 0.000 1.036 375 S CB 0.313 63.486 63.200 -0.046 0.000 0.919 375 S HN 0.272 nan 8.310 nan 0.000 0.515 376 R N 2.014 122.513 120.500 -0.002 0.000 2.112 376 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 376 R C 1.415 177.715 176.300 0.000 0.000 1.137 376 R CA 2.209 58.316 56.100 0.013 0.000 0.944 376 R CB -0.579 29.732 30.300 0.019 0.000 0.857 376 R HN 0.665 nan 8.270 nan 0.000 0.435 377 D N 0.506 120.901 120.400 -0.009 0.000 2.158 377 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 377 D C 0.985 177.272 176.300 -0.022 0.000 0.995 377 D CA 0.911 54.903 54.000 -0.013 0.000 0.846 377 D CB -0.250 40.540 40.800 -0.017 0.000 0.941 377 D HN 0.406 nan 8.370 nan 0.000 0.456 382 T N -2.760 111.794 114.554 0.001 0.000 3.088 382 T HA 0.128 4.478 4.350 -0.000 0.000 0.259 382 T C 1.008 175.708 174.700 -0.001 0.000 1.122 382 T CA 0.162 62.265 62.100 0.004 0.000 1.095 382 T CB 0.184 69.053 68.868 0.001 0.000 0.930 382 T HN -0.139 nan 8.240 nan 0.000 0.508 383 K N 1.818 122.211 120.400 -0.011 0.000 2.118 383 K HA 0.324 4.644 4.320 -0.000 0.000 0.240 383 K C 0.829 177.424 176.600 -0.009 0.000 1.035 383 K CA -0.333 55.944 56.287 -0.016 0.000 0.899 383 K CB 0.212 32.693 32.500 -0.032 0.000 1.085 383 K HN 0.251 nan 8.250 nan 0.000 0.498 384 N N -0.042 118.652 118.700 -0.010 0.000 2.424 384 N HA -0.059 4.681 4.740 -0.000 0.000 0.178 384 N C -0.274 175.231 175.510 -0.009 0.000 1.060 384 N CA 0.363 53.412 53.050 -0.002 0.000 0.901 384 N CB 0.417 38.904 38.487 -0.001 0.000 0.979 384 N HN 0.325 nan 8.380 nan 0.000 0.451 385 Q N 0.794 120.575 119.800 -0.031 0.000 2.372 385 Q HA 0.493 4.833 4.340 -0.000 0.000 0.273 385 Q C -1.109 174.834 176.000 -0.095 0.000 1.078 385 Q CA -0.826 54.943 55.803 -0.056 0.000 0.806 385 Q CB 3.145 31.848 28.738 -0.059 0.000 1.332 385 Q HN -0.050 nan 8.270 nan 0.000 0.435 386 V N -1.718 118.105 119.914 -0.152 0.000 3.046 386 V HA 0.747 4.867 4.120 -0.000 0.000 0.316 386 V C -0.505 175.407 176.094 -0.304 0.000 1.104 386 V CA -0.774 61.387 62.300 -0.231 0.000 1.006 386 V CB 2.139 33.773 31.823 -0.315 0.000 1.058 386 V HN 0.689 nan 8.190 nan 0.000 0.440 387 S N 3.031 118.542 115.700 -0.315 0.000 2.437 387 S HA 0.704 5.174 4.470 -0.000 0.000 0.305 387 S C -0.462 173.887 174.600 -0.417 0.000 1.109 387 S CA -0.534 57.475 58.200 -0.319 0.000 1.099 387 S CB 0.756 63.833 63.200 -0.205 0.000 1.004 387 S HN 0.650 nan 8.310 nan 0.000 0.475 388 L N 3.285 124.203 121.223 -0.508 0.000 2.287 388 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 388 L C 0.069 176.793 176.870 -0.243 0.000 1.022 388 L CA -0.461 54.076 54.840 -0.506 0.000 0.814 388 L CB 1.323 42.919 42.059 -0.771 0.000 1.217 388 L HN 0.495 nan 8.230 nan 0.000 0.420 389 T N 1.630 116.203 114.554 0.032 0.000 2.824 389 T HA 0.275 4.625 4.350 -0.000 0.000 0.280 389 T C -0.629 174.329 174.700 0.430 0.000 0.995 389 T CA -0.291 61.960 62.100 0.250 0.000 1.009 389 T CB 1.635 70.622 68.868 0.198 0.000 0.955 389 T HN 0.622 nan 8.240 nan 0.000 0.452 390 c N 5.475 124.367 118.600 0.487 0.000 2.322 390 c HA 0.738 5.308 4.570 -0.000 0.000 0.324 390 c C -0.608 173.557 174.090 0.124 0.000 1.249 390 c CA -0.947 55.520 56.329 0.229 0.000 1.453 390 c CB -0.930 41.550 42.510 -0.049 0.000 2.145 390 c HN 0.827 nan 8.230 nan 0.000 0.466 391 L N 7.818 129.063 121.223 0.038 0.000 2.282 391 L HA 0.794 5.134 4.340 -0.000 0.000 0.288 391 L C -0.768 176.027 176.870 -0.125 0.000 1.033 391 L CA 0.155 54.885 54.840 -0.185 0.000 0.807 391 L CB 1.518 43.496 42.059 -0.135 0.000 1.209 391 L HN 0.497 nan 8.230 nan 0.000 0.423 392 V N 5.819 125.664 119.914 -0.114 0.000 2.407 392 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 392 V C -0.345 175.873 176.094 0.207 0.000 1.018 392 V CA -0.655 61.614 62.300 -0.052 0.000 0.842 392 V CB 1.238 32.965 31.823 -0.160 0.000 0.996 392 V HN 0.893 nan 8.190 nan 0.000 0.426 393 K N 2.255 122.768 120.400 0.190 0.000 2.466 393 K HA 0.877 5.197 4.320 -0.000 0.000 0.260 393 K C 0.612 177.357 176.600 0.242 0.000 1.011 393 K CA -0.353 56.106 56.287 0.287 0.000 0.871 393 K CB 2.115 34.704 32.500 0.149 0.000 1.404 393 K HN 0.955 nan 8.250 nan 0.000 0.450 394 G N 0.266 109.162 108.800 0.161 0.000 2.179 394 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 394 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 394 G C -0.189 174.800 174.900 0.149 0.000 0.977 394 G CA 0.594 45.758 45.100 0.108 0.000 0.641 394 G HN 0.686 nan 8.290 nan 0.000 0.533 395 F N -0.800 119.185 119.950 0.057 0.000 2.370 395 F HA 0.846 5.373 4.527 -0.000 0.000 0.324 395 F C -0.161 175.812 175.800 0.288 0.000 1.116 395 F CA -2.313 55.683 58.000 -0.007 0.000 1.123 395 F CB 0.819 39.601 39.000 -0.364 0.000 1.238 395 F HN 0.240 nan 8.300 nan 0.000 0.536 396 Y N 2.206 122.704 120.300 0.330 0.000 2.409 396 Y HA 0.353 4.903 4.550 -0.000 0.000 0.321 396 Y C -2.900 173.253 175.900 0.421 0.000 1.209 396 Y CA -2.267 56.045 58.100 0.353 0.000 1.086 396 Y CB 1.810 40.417 38.460 0.245 0.000 1.320 396 Y HN 0.556 nan 8.280 nan 0.000 0.440 397 P HA 0.098 nan 4.420 nan 0.000 0.286 397 P C 0.391 177.595 177.300 -0.161 0.000 1.293 397 P CA 0.434 63.110 63.100 -0.706 0.000 0.770 397 P CB 0.932 32.276 31.700 -0.594 0.000 1.206 398 S N -2.371 113.029 115.700 -0.501 0.000 2.481 398 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 398 S C 0.497 175.054 174.600 -0.072 0.000 0.996 398 S CA 0.293 58.191 58.200 -0.504 0.000 0.942 398 S CB -0.959 61.615 63.200 -1.043 0.000 0.768 398 S HN 0.333 nan 8.310 nan 0.000 0.520 399 D N 2.188 122.555 120.400 -0.056 0.000 2.401 399 D HA 0.297 4.937 4.640 -0.000 0.000 0.254 399 D C -0.104 176.219 176.300 0.039 0.000 1.192 399 D CA 0.462 54.451 54.000 -0.020 0.000 0.885 399 D CB 0.713 41.498 40.800 -0.026 0.000 1.147 399 D HN 0.282 nan 8.370 nan 0.000 0.478 400 I N 0.099 120.656 120.570 -0.022 0.000 3.149 400 I HA 0.545 4.715 4.170 -0.000 0.000 0.310 400 I C -1.836 174.219 176.117 -0.103 0.000 1.343 400 I CA -0.758 60.495 61.300 -0.079 0.000 0.955 400 I CB 2.240 40.045 38.000 -0.325 0.000 1.309 400 I HN 0.359 nan 8.210 nan 0.000 0.478 401 A N 4.139 126.881 122.820 -0.130 0.000 2.427 401 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 401 A C -1.601 175.892 177.584 -0.153 0.000 1.036 401 A CA -0.368 51.609 52.037 -0.099 0.000 0.701 401 A CB 1.656 20.618 19.000 -0.063 0.000 1.250 401 A HN 0.387 nan 8.150 nan 0.000 0.412 406 W N 2.001 123.026 121.300 -0.458 0.000 2.736 406 W HA 0.459 5.119 4.660 -0.000 0.000 0.335 406 W C -0.308 176.208 176.519 -0.006 0.000 1.059 406 W CA -0.146 57.025 57.345 -0.291 0.000 1.226 406 W CB 1.699 30.879 29.460 -0.466 0.000 1.416 406 W HN 0.479 nan 8.180 nan 0.000 0.505 407 E N 0.821 121.222 120.200 0.335 0.000 2.433 407 E HA 0.821 5.171 4.350 -0.000 0.000 0.278 407 E C -1.307 175.440 176.600 0.244 0.000 0.976 407 E CA -1.012 55.544 56.400 0.260 0.000 0.793 407 E CB 2.296 32.093 29.700 0.160 0.000 1.311 407 E HN 0.172 nan 8.360 nan 0.000 0.460 415 P HA 0.237 nan 4.420 nan 0.000 0.286 415 P C -0.375 177.061 177.300 0.228 0.000 1.269 415 P CA -0.264 62.950 63.100 0.190 0.000 0.787 415 P CB 1.121 32.924 31.700 0.171 0.000 0.920 416 E N 2.612 123.010 120.200 0.329 0.000 2.371 416 E HA 0.125 4.475 4.350 -0.000 0.000 0.257 416 E C 0.784 177.583 176.600 0.331 0.000 1.134 416 E CA -0.227 56.373 56.400 0.335 0.000 0.919 416 E CB 0.770 30.704 29.700 0.390 0.000 1.025 416 E HN 0.410 nan 8.360 nan 0.000 0.438 417 N N 0.823 119.636 118.700 0.188 0.000 2.517 417 N HA -0.074 4.666 4.740 -0.000 0.000 0.202 417 N C 0.333 175.802 175.510 -0.067 0.000 1.042 417 N CA 0.209 53.283 53.050 0.041 0.000 0.952 417 N CB -0.073 38.424 38.487 0.017 0.000 1.211 417 N HN 0.425 nan 8.380 nan 0.000 0.458 418 N N 0.871 119.573 118.700 0.003 0.000 2.814 418 N HA -0.033 4.707 4.740 -0.000 0.000 0.304 418 N C -1.328 174.184 175.510 0.003 0.000 1.211 418 N CA -0.009 53.019 53.050 -0.037 0.000 1.158 418 N CB -0.400 38.069 38.487 -0.030 0.000 1.458 418 N HN 0.237 nan 8.380 nan 0.000 0.519 419 Y N -0.569 119.700 120.300 -0.051 0.000 2.597 419 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 419 Y C -1.375 174.536 175.900 0.018 0.000 1.097 419 Y CA -1.328 56.734 58.100 -0.063 0.000 1.037 419 Y CB 1.151 39.553 38.460 -0.097 0.000 1.305 419 Y HN -0.215 nan 8.280 nan 0.000 0.463 420 K N 1.685 122.228 120.400 0.237 0.000 2.482 420 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 420 K C -1.599 175.146 176.600 0.242 0.000 0.936 420 K CA -0.485 55.903 56.287 0.169 0.000 0.791 420 K CB 2.390 34.933 32.500 0.072 0.000 1.213 420 K HN 0.985 nan 8.250 nan 0.000 0.428 421 T N 2.153 116.846 114.554 0.232 0.000 2.794 421 T HA 0.247 4.597 4.350 -0.000 0.000 0.280 421 T C 0.287 175.083 174.700 0.160 0.000 0.987 421 T CA -0.507 61.726 62.100 0.221 0.000 0.993 421 T CB 1.176 70.172 68.868 0.213 0.000 0.939 421 T HN 0.678 nan 8.240 nan 0.000 0.449 422 T N 2.281 116.941 114.554 0.176 0.000 2.748 422 T HA 0.328 4.678 4.350 -0.000 0.000 0.304 422 T C -2.535 172.232 174.700 0.112 0.000 1.041 422 T CA -1.247 60.937 62.100 0.140 0.000 1.033 422 T CB -0.106 68.868 68.868 0.177 0.000 0.995 422 T HN 0.192 nan 8.240 nan 0.000 0.536 423 P HA 0.399 nan 4.420 nan 0.000 0.278 423 P C -2.535 174.803 177.300 0.063 0.000 1.258 423 P CA -1.646 61.492 63.100 0.064 0.000 0.811 423 P CB -0.345 31.385 31.700 0.049 0.000 1.063 424 P HA 0.057 nan 4.420 nan 0.000 0.268 424 P C -0.926 176.423 177.300 0.081 0.000 1.205 424 P CA 0.505 63.685 63.100 0.133 0.000 0.771 424 P CB 0.338 32.087 31.700 0.081 0.000 0.858 425 V N 4.555 124.379 119.914 -0.149 0.000 2.487 425 V HA 0.196 4.316 4.120 -0.000 0.000 0.298 425 V C 0.038 175.921 176.094 -0.351 0.000 1.028 425 V CA -0.914 61.186 62.300 -0.333 0.000 0.860 425 V CB 1.779 33.110 31.823 -0.819 0.000 0.991 425 V HN 0.371 nan 8.190 nan 0.000 0.427 426 L N 4.472 125.529 121.223 -0.278 0.000 2.462 426 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 426 L C 0.235 176.987 176.870 -0.197 0.000 1.166 426 L CA 0.951 55.486 54.840 -0.508 0.000 0.880 426 L CB 0.249 42.066 42.059 -0.402 0.000 1.142 426 L HN 0.678 nan 8.230 nan 0.000 0.473 427 D N 2.021 122.327 120.400 -0.157 0.000 2.437 427 D HA 0.311 4.951 4.640 -0.000 0.000 0.259 427 D C 0.077 176.353 176.300 -0.041 0.000 1.118 427 D CA -0.340 53.695 54.000 0.058 0.000 1.017 427 D CB 1.508 42.385 40.800 0.128 0.000 1.120 427 D HN 0.612 nan 8.370 nan 0.000 0.541 434 S N -0.045 115.497 115.700 -0.263 0.000 2.707 434 S HA 0.840 5.310 4.470 -0.000 0.000 0.276 434 S C -0.491 173.877 174.600 -0.386 0.000 1.179 434 S CA -0.572 57.519 58.200 -0.182 0.000 0.992 434 S CB 1.436 64.598 63.200 -0.064 0.000 1.030 434 S HN 0.056 nan 8.310 nan 0.000 0.554 435 F N 0.407 120.046 119.950 -0.519 0.000 2.523 435 F HA 0.754 5.281 4.527 -0.000 0.000 0.329 435 F C -0.113 175.184 175.800 -0.838 0.000 1.061 435 F CA -1.182 56.366 58.000 -0.754 0.000 0.967 435 F CB 1.586 39.974 39.000 -1.020 0.000 1.218 435 F HN 0.756 nan 8.300 nan 0.000 0.480 436 F N 1.237 121.092 119.950 -0.158 0.000 2.626 436 F HA 0.881 5.408 4.527 -0.000 0.000 0.311 436 F C -1.980 173.985 175.800 0.275 0.000 1.088 436 F CA -1.418 56.666 58.000 0.140 0.000 0.949 436 F CB 1.446 40.468 39.000 0.036 0.000 1.322 436 F HN 0.383 nan 8.300 nan 0.000 0.461 437 L N 0.175 121.650 121.223 0.419 0.000 2.654 437 L HA 0.763 5.103 4.340 -0.000 0.000 0.257 437 L C -2.237 174.753 176.870 0.200 0.000 1.093 437 L CA -1.838 53.155 54.840 0.256 0.000 0.903 437 L CB 1.325 43.517 42.059 0.223 0.000 1.520 437 L HN 0.756 nan 8.230 nan 0.000 0.402 438 Y N -0.892 119.554 120.300 0.243 0.000 2.492 438 Y HA 0.743 5.293 4.550 -0.000 0.000 0.346 438 Y C -0.159 175.856 175.900 0.191 0.000 0.997 438 Y CA -0.459 57.773 58.100 0.220 0.000 1.025 438 Y CB 2.575 41.165 38.460 0.216 0.000 1.263 438 Y HN 0.790 nan 8.280 nan 0.000 0.454 439 S N 2.955 118.882 115.700 0.378 0.000 2.473 439 S HA 0.526 4.996 4.470 -0.000 0.000 0.307 439 S C -1.201 173.648 174.600 0.415 0.000 1.094 439 S CA -0.786 57.653 58.200 0.398 0.000 1.070 439 S CB 0.671 64.120 63.200 0.415 0.000 1.019 439 S HN 0.613 nan 8.310 nan 0.000 0.480 440 K N 4.325 124.882 120.400 0.262 0.000 2.394 440 K HA 0.509 4.829 4.320 -0.000 0.000 0.260 440 K C -1.409 175.118 176.600 -0.122 0.000 0.967 440 K CA -0.773 55.548 56.287 0.057 0.000 0.855 440 K CB 0.963 33.481 32.500 0.031 0.000 1.101 440 K HN 0.527 nan 8.250 nan 0.000 0.433 441 L N 3.706 124.618 121.223 -0.518 0.000 2.282 441 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 441 L C -0.953 175.623 176.870 -0.490 0.000 1.033 441 L CA 0.368 54.779 54.840 -0.714 0.000 0.807 441 L CB 1.762 42.824 42.059 -1.661 0.000 1.209 441 L HN 0.568 nan 8.230 nan 0.000 0.423 442 T N 5.486 119.862 114.554 -0.297 0.000 2.771 442 T HA 0.674 5.024 4.350 -0.000 0.000 0.281 442 T C -0.642 173.930 174.700 -0.213 0.000 0.982 442 T CA -0.264 61.694 62.100 -0.237 0.000 0.978 442 T CB 1.143 69.927 68.868 -0.140 0.000 0.930 442 T HN 0.641 nan 8.240 nan 0.000 0.447 443 V N 0.363 120.140 119.914 -0.228 0.000 3.049 443 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 443 V C -0.895 175.159 176.094 -0.067 0.000 1.148 443 V CA -1.293 60.925 62.300 -0.136 0.000 0.990 443 V CB 2.148 33.846 31.823 -0.209 0.000 1.039 443 V HN 0.640 nan 8.190 nan 0.000 0.430 444 D N 2.197 122.603 120.400 0.010 0.000 2.455 444 D HA 0.082 4.722 4.640 -0.000 0.000 0.241 444 D C 0.917 177.257 176.300 0.067 0.000 1.138 444 D CA 0.384 54.402 54.000 0.030 0.000 0.877 444 D CB 1.762 42.592 40.800 0.051 0.000 1.187 444 D HN 0.862 nan 8.370 nan 0.000 0.451 445 K N 1.620 122.053 120.400 0.056 0.000 2.127 445 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 445 K C 1.863 178.564 176.600 0.168 0.000 1.047 445 K CA 1.860 58.213 56.287 0.110 0.000 0.927 445 K CB 0.031 32.576 32.500 0.075 0.000 0.716 445 K HN 0.450 nan 8.250 nan 0.000 0.450 446 S N 0.712 116.483 115.700 0.118 0.000 2.359 446 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 446 S C 1.948 176.635 174.600 0.145 0.000 1.039 446 S CA 1.372 59.638 58.200 0.110 0.000 1.042 446 S CB -0.583 62.663 63.200 0.077 0.000 0.915 446 S HN 0.410 nan 8.310 nan 0.000 0.439 447 R N -0.123 120.488 120.500 0.185 0.000 2.105 447 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 447 R C 2.259 178.773 176.300 0.356 0.000 1.135 447 R CA 1.624 57.877 56.100 0.255 0.000 0.967 447 R CB -0.496 30.012 30.300 0.345 0.000 0.861 447 R HN 0.722 nan 8.270 nan 0.000 0.442 448 W N 2.050 123.447 121.300 0.163 0.000 2.358 448 W HA -0.198 4.462 4.660 -0.000 0.000 0.303 448 W C 1.381 177.974 176.519 0.123 0.000 1.208 448 W CA 1.287 58.727 57.345 0.159 0.000 1.274 448 W CB 0.043 29.520 29.460 0.029 0.000 1.138 448 W HN 0.193 nan 8.180 nan 0.000 0.515 449 Q N 0.056 119.907 119.800 0.086 0.000 2.297 449 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 449 Q C 1.867 177.823 176.000 -0.072 0.000 0.962 449 Q CA 0.906 56.677 55.803 -0.052 0.000 0.879 449 Q CB -0.443 28.326 28.738 0.052 0.000 0.947 449 Q HN 0.513 nan 8.270 nan 0.000 0.462 450 Q N -0.178 119.611 119.800 -0.018 0.000 2.515 450 Q HA 0.011 4.351 4.340 -0.000 0.000 0.212 450 Q C 0.764 176.721 176.000 -0.071 0.000 0.970 450 Q CA 0.438 56.226 55.803 -0.025 0.000 0.941 450 Q CB 0.162 28.908 28.738 0.013 0.000 0.998 450 Q HN 0.585 nan 8.270 nan 0.000 0.518 451 G N 1.031 109.744 108.800 -0.145 0.000 2.162 451 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 451 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 451 G C -0.201 174.609 174.900 -0.152 0.000 0.976 451 G CA 0.194 45.180 45.100 -0.190 0.000 0.655 451 G HN 0.399 nan 8.290 nan 0.000 0.533 452 N N -0.635 118.003 118.700 -0.103 0.000 2.345 452 N HA 0.357 5.097 4.740 -0.000 0.000 0.243 452 N C 0.194 175.562 175.510 -0.236 0.000 1.246 452 N CA 0.436 53.369 53.050 -0.195 0.000 0.863 452 N CB 1.000 39.313 38.487 -0.291 0.000 1.096 452 N HN 0.161 nan 8.380 nan 0.000 0.446 453 V N 2.858 122.601 119.914 -0.285 0.000 2.370 453 V HA 0.392 4.512 4.120 -0.000 0.000 0.283 453 V C -0.580 175.384 176.094 -0.216 0.000 1.023 453 V CA -0.407 61.817 62.300 -0.126 0.000 0.857 453 V CB -0.059 31.737 31.823 -0.044 0.000 0.985 453 V HN 0.457 nan 8.190 nan 0.000 0.443 454 F N 2.595 122.685 119.950 0.233 0.000 2.458 454 F HA 0.722 5.249 4.527 -0.000 0.000 0.330 454 F C 0.528 176.509 175.800 0.302 0.000 1.082 454 F CA -0.428 57.758 58.000 0.310 0.000 0.995 454 F CB 2.209 41.451 39.000 0.404 0.000 1.170 454 F HN 0.482 nan 8.300 nan 0.000 0.478 455 S N 0.315 116.266 115.700 0.418 0.000 2.547 455 S HA 0.466 4.936 4.470 -0.000 0.000 0.281 455 S C -1.313 173.220 174.600 -0.112 0.000 1.118 455 S CA -0.925 57.364 58.200 0.150 0.000 0.947 455 S CB 1.141 64.389 63.200 0.080 0.000 1.053 455 S HN 0.857 nan 8.310 nan 0.000 0.482 456 c N 3.747 122.057 118.600 -0.484 0.000 2.265 456 c HA 0.729 5.299 4.570 -0.000 0.000 0.332 456 c C 0.249 174.005 174.090 -0.557 0.000 1.248 456 c CA -0.195 55.564 56.329 -0.949 0.000 1.727 456 c CB -0.970 40.792 42.510 -1.247 0.000 2.348 456 c HN 0.875 nan 8.230 nan 0.000 0.519 457 S N 4.889 120.285 115.700 -0.506 0.000 2.457 457 S HA 0.630 5.100 4.470 -0.000 0.000 0.289 457 S C -0.536 173.733 174.600 -0.551 0.000 1.163 457 S CA -0.607 57.297 58.200 -0.494 0.000 1.078 457 S CB 1.385 64.373 63.200 -0.353 0.000 0.987 457 S HN 0.679 nan 8.310 nan 0.000 0.482 458 V N 4.292 123.842 119.914 -0.607 0.000 2.487 458 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 458 V C -0.497 175.323 176.094 -0.457 0.000 1.028 458 V CA -0.547 61.471 62.300 -0.470 0.000 0.860 458 V CB 1.431 33.017 31.823 -0.395 0.000 0.991 458 V HN 0.895 nan 8.190 nan 0.000 0.427 459 M N 5.257 124.679 119.600 -0.297 0.000 2.114 459 M HA 0.565 5.045 4.480 -0.000 0.000 0.332 459 M C -0.796 175.479 176.300 -0.042 0.000 1.014 459 M CA -0.171 55.049 55.300 -0.133 0.000 0.956 459 M CB 1.097 33.666 32.600 -0.052 0.000 1.551 459 M HN 0.836 nan 8.290 nan 0.000 0.427 460 H N 0.332 119.337 119.070 -0.108 0.000 3.012 460 H HA 0.203 4.759 4.556 -0.000 0.000 0.367 460 H C 0.291 175.579 175.328 -0.067 0.000 1.211 460 H CA -0.557 55.422 56.048 -0.116 0.000 1.139 460 H CB 1.527 31.202 29.762 -0.145 0.000 1.838 460 H HN 0.759 nan 8.280 nan 0.000 0.550 461 E N 2.277 122.033 120.200 -0.740 0.000 2.153 461 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 461 E C 0.767 177.351 176.600 -0.027 0.000 0.988 461 E CA 1.107 57.200 56.400 -0.513 0.000 0.811 461 E CB 0.005 29.402 29.700 -0.505 0.000 0.746 461 E HN 0.436 nan 8.360 nan 0.000 0.466 462 A N 1.432 124.316 122.820 0.106 0.000 2.412 462 A HA 0.318 4.638 4.320 -0.000 0.000 0.253 462 A C 0.203 177.974 177.584 0.313 0.000 1.334 462 A CA -0.216 52.012 52.037 0.319 0.000 0.929 462 A CB -0.306 18.947 19.000 0.422 0.000 0.983 462 A HN 0.202 nan 8.150 nan 0.000 0.508 463 L N -0.637 120.763 121.223 0.295 0.000 2.342 463 L HA 0.323 4.663 4.340 -0.000 0.000 0.271 463 L C 0.115 177.089 176.870 0.174 0.000 1.008 463 L CA -1.251 53.716 54.840 0.211 0.000 0.818 463 L CB 1.532 43.693 42.059 0.170 0.000 1.296 463 L HN 0.466 nan 8.230 nan 0.000 0.427 464 H N 2.766 121.874 119.070 0.064 0.000 3.107 464 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 464 H C 0.428 175.747 175.328 -0.016 0.000 0.981 464 H CA 0.859 56.913 56.048 0.010 0.000 1.443 464 H CB 0.165 29.933 29.762 0.011 0.000 1.479 464 H HN 0.608 nan 8.280 nan 0.000 0.564 465 N N 2.941 121.264 118.700 -0.630 0.000 2.800 465 N HA -0.266 4.474 4.740 -0.000 0.000 0.250 465 N C -0.602 174.782 175.510 -0.209 0.000 1.078 465 N CA 1.286 54.036 53.050 -0.500 0.000 0.804 465 N CB -1.874 36.386 38.487 -0.378 0.000 1.135 465 N HN 0.990 nan 8.380 nan 0.000 0.565 466 H N -3.625 115.432 119.070 -0.021 0.000 2.776 466 H HA -0.251 4.305 4.556 -0.000 0.000 0.300 466 H C -0.698 174.704 175.328 0.123 0.000 1.161 466 H CA 1.274 57.342 56.048 0.033 0.000 1.147 466 H CB -1.343 28.420 29.762 0.002 0.000 1.366 466 H HN 0.533 nan 8.280 nan 0.000 0.397 467 Y N -0.462 119.865 120.300 0.044 0.000 2.480 467 Y HA 0.457 5.007 4.550 -0.000 0.000 0.329 467 Y C -0.674 175.224 175.900 -0.003 0.000 1.127 467 Y CA -0.277 57.826 58.100 0.006 0.000 1.037 467 Y CB 2.307 40.758 38.460 -0.015 0.000 1.320 467 Y HN 0.162 nan 8.280 nan 0.000 0.446 468 T N 4.250 118.690 114.554 -0.190 0.000 2.868 468 T HA 0.539 4.889 4.350 -0.000 0.000 0.306 468 T C -1.932 172.634 174.700 -0.222 0.000 1.224 468 T CA -0.439 61.610 62.100 -0.084 0.000 1.012 468 T CB 1.948 70.758 68.868 -0.097 0.000 1.221 468 T HN 0.726 nan 8.240 nan 0.000 0.499 469 Q N 1.421 121.167 119.800 -0.091 0.000 2.379 469 Q HA 0.596 4.936 4.340 -0.000 0.000 0.278 469 Q C -1.654 174.296 176.000 -0.085 0.000 1.068 469 Q CA -1.010 54.730 55.803 -0.105 0.000 0.816 469 Q CB 1.719 30.470 28.738 0.020 0.000 1.387 469 Q HN 0.295 nan 8.270 nan 0.000 0.413 470 K N 1.007 121.340 120.400 -0.111 0.000 2.468 470 K HA 0.552 4.872 4.320 -0.000 0.000 0.252 470 K C -1.229 175.367 176.600 -0.008 0.000 0.932 470 K CA -0.473 55.782 56.287 -0.054 0.000 0.794 470 K CB 2.349 34.802 32.500 -0.078 0.000 1.241 470 K HN 0.588 nan 8.250 nan 0.000 0.428 471 S N 1.094 116.832 115.700 0.064 0.000 2.722 471 S HA 0.726 5.196 4.470 -0.000 0.000 0.292 471 S C -1.012 173.715 174.600 0.212 0.000 1.135 471 S CA -0.660 57.621 58.200 0.135 0.000 1.003 471 S CB 1.019 64.288 63.200 0.115 0.000 1.067 471 S HN 0.447 nan 8.310 nan 0.000 0.546 472 L N 1.725 123.142 121.223 0.324 0.000 2.565 472 L HA 0.636 4.976 4.340 -0.000 0.000 0.261 472 L C -1.411 175.779 176.870 0.534 0.000 0.932 472 L CA 0.226 55.331 54.840 0.442 0.000 0.878 472 L CB 1.677 44.053 42.059 0.529 0.000 1.333 472 L HN 0.799 nan 8.230 nan 0.000 0.409 473 S N 3.270 119.195 115.700 0.375 0.000 2.567 473 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 473 S C -1.137 173.204 174.600 -0.433 0.000 1.152 473 S CA -0.932 57.220 58.200 -0.080 0.000 0.835 473 S CB 1.213 64.383 63.200 -0.049 0.000 1.115 473 S HN 0.907 nan 8.310 nan 0.000 0.459 474 L N 2.296 122.846 121.223 -1.120 0.000 2.543 474 L HA 0.348 4.688 4.340 -0.000 0.000 0.285 474 L C 0.531 177.250 176.870 -0.251 0.000 1.236 474 L CA 0.906 55.301 54.840 -0.742 0.000 0.871 474 L CB 0.089 41.646 42.059 -0.837 0.000 1.121 474 L HN 0.862 nan 8.230 nan 0.000 0.501 475 S N 6.059 121.716 115.700 -0.072 0.000 2.561 475 S HA -0.023 4.447 4.470 -0.000 0.000 0.294 475 S C -1.308 173.258 174.600 -0.057 0.000 1.294 475 S CA -0.282 57.905 58.200 -0.022 0.000 1.055 475 S CB 0.147 63.358 63.200 0.020 0.000 0.819 475 S HN 0.740 nan 8.310 nan 0.000 0.503 476 P HA -0.314 nan 4.420 nan 0.000 0.217 476 P C 1.444 178.714 177.300 -0.050 0.000 0.937 476 P CA 1.997 65.073 63.100 -0.040 0.000 1.028 476 P CB -0.576 31.113 31.700 -0.019 0.000 0.735 477 G N -0.171 108.609 108.800 -0.034 0.000 2.850 477 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.353 477 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.353 477 G C 0.535 175.411 174.900 -0.040 0.000 0.983 477 G CA 1.722 46.802 45.100 -0.032 0.000 0.832 477 G HN 0.716 nan 8.290 nan 0.000 0.889 478 K N 0.000 120.367 120.400 -0.054 0.000 2.780 478 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 478 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 478 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 478 K HN 0.000 nan 8.250 nan 0.000 0.543