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 2v3e_1_B DATA FIRST_RESID 0 DATA SEQUENCE FARPcIPKSF GYSSVVcVcN ATYcDSFDPP TFPALGTFSR YESTRSGRRM DATA SEQUENCE ELSMGPIQAN HTGTGLLLTL QPEQKFQKVK GFGGAMTDAA ALNILALSPP DATA SEQUENCE AQNLLLKSYF SEEGIGYNII RVPMASCDFS IRTYTYADTP DDFQLHNFSL DATA SEQUENCE PEEDTKLKIP LIHRALQLAQ RPVSLLASPW TSPTWLKTNG AVNGKGSLKG DATA SEQUENCE QPGDIYHQTW ARYFVKFLDA YAEHKLQFWA VTAENEPSAG LLSGYPFQCL DATA SEQUENCE GFTPEHQRDF IARDLGPTLA NSTHHNVRLL MLDDQRLLLP HWAKVVLTDP DATA SEQUENCE EAAKYVHGIA VHWYLDFLAP AKATLGETHR LFPNTMLFAS EACVGSKFWE DATA SEQUENCE QSVRLGSWDR GMQYSHSIIT NLLYHVVGWT DWNLALNPEG GPNWVRNFVD DATA SEQUENCE SPIIVDITKD TFYKQPMFYH LGHFSKFIPE GSQRVGLVAS QKNDLDAVAL DATA SEQUENCE MHPDGSAVVV VLNRSSKDVP LTIKDPAVGF LETISPGYSI HTYLWHRQ 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.809 175.800 0.015 0.000 0.967 0 F CA 0.000 58.018 58.000 0.030 0.000 1.383 0 F CB 0.000 39.009 39.000 0.015 0.000 1.145 1 A N 2.010 124.847 122.820 0.029 0.000 2.524 1 A HA 0.622 4.940 4.320 -0.004 0.000 0.250 1 A C 0.112 177.678 177.584 -0.030 0.000 1.078 1 A CA 0.214 52.252 52.037 0.001 0.000 0.761 1 A CB -0.069 18.945 19.000 0.024 0.000 1.012 1 A HN 1.116 nan 8.150 nan 0.000 0.500 2 R N 3.330 123.786 120.500 -0.073 0.000 2.513 2 R HA 0.443 4.781 4.340 -0.004 0.000 0.301 2 R C -2.753 173.554 176.300 0.012 0.000 0.968 2 R CA -1.678 54.390 56.100 -0.054 0.000 0.872 2 R CB 2.390 32.504 30.300 -0.310 0.000 1.177 2 R HN 0.581 nan 8.270 nan 0.000 0.444 3 P HA -0.011 nan 4.420 nan 0.000 0.274 3 P C -0.012 177.357 177.300 0.114 0.000 1.246 3 P CA -0.506 62.630 63.100 0.059 0.000 0.795 3 P CB 0.742 32.466 31.700 0.040 0.000 1.006 4 c N 3.332 121.951 118.600 0.031 0.000 2.523 4 c HA 0.034 4.602 4.570 -0.004 0.000 0.406 4 c C 0.757 174.844 174.090 -0.005 0.000 1.449 4 c CA -0.366 55.975 56.329 0.020 0.000 1.588 4 c CB -2.050 40.425 42.510 -0.058 0.000 2.514 4 c HN 0.242 nan 8.230 nan 0.000 0.606 5 I N 9.884 130.435 120.570 -0.031 0.000 2.278 5 I HA 0.263 4.430 4.170 -0.004 0.000 0.296 5 I C -1.542 174.545 176.117 -0.050 0.000 1.121 5 I CA -2.667 58.567 61.300 -0.110 0.000 1.267 5 I CB 0.062 37.923 38.000 -0.232 0.000 1.447 5 I HN 0.561 nan 8.210 nan 0.000 0.509 6 P HA 0.307 nan 4.420 nan 0.000 0.278 6 P C -0.607 176.674 177.300 -0.032 0.000 1.238 6 P CA -0.575 62.512 63.100 -0.021 0.000 0.794 6 P CB 1.680 33.359 31.700 -0.034 0.000 0.955 7 K N 0.984 121.381 120.400 -0.005 0.000 2.513 7 K HA 0.408 4.726 4.320 -0.004 0.000 0.251 7 K C -0.920 175.633 176.600 -0.078 0.000 0.939 7 K CA -0.541 55.693 56.287 -0.088 0.000 0.793 7 K CB 1.804 34.243 32.500 -0.102 0.000 1.241 7 K HN 0.375 nan 8.250 nan 0.000 0.431 8 S N 2.714 118.300 115.700 -0.189 0.000 2.578 8 S HA 0.521 4.989 4.470 -0.004 0.000 0.283 8 S C -0.408 173.993 174.600 -0.332 0.000 1.195 8 S CA -0.445 57.682 58.200 -0.121 0.000 1.050 8 S CB 0.360 63.495 63.200 -0.109 0.000 1.012 8 S HN 0.531 nan 8.310 nan 0.000 0.511 9 F N 1.932 121.832 119.950 -0.084 0.000 2.775 9 F HA 0.391 4.916 4.527 -0.004 0.000 0.313 9 F C 1.545 177.148 175.800 -0.327 0.000 1.121 9 F CA 0.133 58.054 58.000 -0.133 0.000 1.206 9 F CB 0.795 39.776 39.000 -0.032 0.000 1.052 9 F HN 0.886 nan 8.300 nan 0.000 0.524 10 G N -0.712 107.972 108.800 -0.193 0.000 2.176 10 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.232 10 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.232 10 G C 0.123 174.770 174.900 -0.421 0.000 0.986 10 G CA -0.193 44.709 45.100 -0.331 0.000 0.643 10 G HN 0.352 nan 8.290 nan 0.000 0.522 11 Y N 0.742 121.086 120.300 0.073 0.000 2.486 11 Y HA 0.466 5.014 4.550 -0.004 0.000 0.356 11 Y C 2.278 178.207 175.900 0.048 0.000 1.330 11 Y CA 0.172 58.308 58.100 0.061 0.000 1.557 11 Y CB 0.335 38.838 38.460 0.071 0.000 1.647 11 Y HN 0.192 nan 8.280 nan 0.000 0.585 12 S N -1.436 114.409 115.700 0.241 0.000 2.453 12 S HA 0.048 4.515 4.470 -0.004 0.000 0.231 12 S C 0.649 175.297 174.600 0.079 0.000 1.005 12 S CA 0.727 58.996 58.200 0.115 0.000 0.949 12 S CB -0.079 63.181 63.200 0.101 0.000 0.774 12 S HN 0.455 nan 8.310 nan 0.000 0.510 13 S N -0.453 115.342 115.700 0.158 0.000 2.819 13 S HA 0.672 5.140 4.470 -0.004 0.000 0.299 13 S C -0.956 173.737 174.600 0.155 0.000 1.192 13 S CA -0.260 58.014 58.200 0.124 0.000 0.847 13 S CB 1.076 64.404 63.200 0.213 0.000 1.224 13 S HN 0.745 nan 8.310 nan 0.000 0.537 14 V N 0.950 120.944 119.914 0.133 0.000 2.834 14 V HA 0.924 5.042 4.120 -0.004 0.000 0.313 14 V C 0.292 176.495 176.094 0.181 0.000 1.060 14 V CA -0.473 61.903 62.300 0.127 0.000 0.989 14 V CB 0.953 32.807 31.823 0.051 0.000 1.041 14 V HN 0.919 nan 8.190 nan 0.000 0.459 15 V N -0.131 119.900 119.914 0.194 0.000 2.997 15 V HA 0.614 4.732 4.120 -0.004 0.000 0.311 15 V C 0.180 176.381 176.094 0.178 0.000 1.066 15 V CA -0.514 61.914 62.300 0.214 0.000 1.039 15 V CB 1.077 33.027 31.823 0.212 0.000 1.081 15 V HN 1.081 nan 8.190 nan 0.000 0.467 16 c N 2.937 121.657 118.600 0.199 0.000 2.273 16 c HA 0.638 5.206 4.570 -0.004 0.000 0.328 16 c C 0.326 174.470 174.090 0.091 0.000 1.275 16 c CA -0.678 55.726 56.329 0.126 0.000 1.704 16 c CB -0.029 42.567 42.510 0.144 0.000 2.326 16 c HN 0.756 nan 8.230 nan 0.000 0.517 17 V N 3.193 123.141 119.914 0.056 0.000 2.461 17 V HA 0.369 4.487 4.120 -0.004 0.000 0.275 17 V C 0.286 176.249 176.094 -0.219 0.000 1.047 17 V CA -0.102 62.194 62.300 -0.007 0.000 0.955 17 V CB 0.508 32.368 31.823 0.061 0.000 0.988 17 V HN 1.058 nan 8.190 nan 0.000 0.471 18 c N 5.095 123.373 118.600 -0.537 0.000 2.707 18 c HA 0.850 5.417 4.570 -0.004 0.000 0.313 18 c C 0.168 173.901 174.090 -0.595 0.000 1.209 18 c CA -0.621 55.291 56.329 -0.695 0.000 1.635 18 c CB 1.672 43.259 42.510 -1.538 0.000 2.206 18 c HN 1.125 nan 8.230 nan 0.000 0.485 19 N N 0.124 118.678 118.700 -0.244 0.000 3.587 19 N HA 0.500 5.237 4.740 -0.004 0.000 0.339 19 N C 0.316 175.870 175.510 0.073 0.000 1.636 19 N CA -0.057 52.959 53.050 -0.057 0.000 0.788 19 N CB 0.043 38.502 38.487 -0.047 0.000 2.205 19 N HN 0.496 nan 8.380 nan 0.000 0.600 20 A N -1.141 121.721 122.820 0.070 0.000 2.070 20 A HA -0.001 4.317 4.320 -0.004 0.000 0.220 20 A C 1.431 179.057 177.584 0.070 0.000 1.159 20 A CA 2.480 54.564 52.037 0.077 0.000 0.656 20 A CB -1.255 17.777 19.000 0.053 0.000 0.800 20 A HN 0.879 nan 8.150 nan 0.000 0.453 21 T N -6.400 108.198 114.554 0.074 0.000 3.004 21 T HA 0.372 4.720 4.350 -0.004 0.000 0.266 21 T C -0.094 174.670 174.700 0.107 0.000 0.986 21 T CA -0.126 62.020 62.100 0.075 0.000 0.902 21 T CB -0.131 68.780 68.868 0.072 0.000 1.118 21 T HN 0.299 nan 8.240 nan 0.000 0.522 22 Y N 0.082 120.364 120.300 -0.031 0.000 2.470 22 Y HA 0.583 5.130 4.550 -0.004 0.000 0.341 22 Y C -1.553 174.289 175.900 -0.097 0.000 1.021 22 Y CA -1.323 56.745 58.100 -0.052 0.000 1.025 22 Y CB 2.003 40.425 38.460 -0.063 0.000 1.266 22 Y HN 0.307 nan 8.280 nan 0.000 0.448 23 c N 6.384 124.841 118.600 -0.237 0.000 3.090 23 c HA 0.333 4.901 4.570 -0.004 0.000 0.347 23 c C -1.398 172.530 174.090 -0.270 0.000 1.147 23 c CA -0.870 55.401 56.329 -0.097 0.000 1.305 23 c CB 0.761 43.239 42.510 -0.053 0.000 1.692 23 c HN 0.936 nan 8.230 nan 0.000 0.506 24 D N 3.124 123.502 120.400 -0.036 0.000 2.423 24 D HA 0.402 5.040 4.640 -0.004 0.000 0.238 24 D C -0.024 176.199 176.300 -0.129 0.000 1.142 24 D CA 0.422 54.388 54.000 -0.057 0.000 0.884 24 D CB 1.061 41.885 40.800 0.041 0.000 1.199 24 D HN 0.839 nan 8.370 nan 0.000 0.438 25 S N -0.264 115.321 115.700 -0.191 0.000 2.688 25 S HA 0.669 5.137 4.470 -0.004 0.000 0.275 25 S C -1.033 173.400 174.600 -0.278 0.000 1.175 25 S CA -1.059 57.050 58.200 -0.153 0.000 0.818 25 S CB 0.756 63.923 63.200 -0.056 0.000 1.157 25 S HN 0.352 nan 8.310 nan 0.000 0.482 26 F N 1.168 121.151 119.950 0.056 0.000 2.470 26 F HA 0.500 5.024 4.527 -0.004 0.000 0.329 26 F C 0.732 176.570 175.800 0.063 0.000 1.072 26 F CA -0.657 57.393 58.000 0.083 0.000 0.989 26 F CB 0.784 39.840 39.000 0.094 0.000 1.193 26 F HN 0.491 nan 8.300 nan 0.000 0.481 27 D N 1.952 122.512 120.400 0.267 0.000 2.382 27 D HA 0.160 4.798 4.640 -0.004 0.000 0.240 27 D C -2.077 174.334 176.300 0.185 0.000 1.146 27 D CA -0.728 53.378 54.000 0.177 0.000 0.897 27 D CB 0.419 41.303 40.800 0.139 0.000 1.197 27 D HN 0.153 nan 8.370 nan 0.000 0.432 28 P HA 0.141 nan 4.420 nan 0.000 0.268 28 P C -2.409 174.953 177.300 0.105 0.000 1.208 28 P CA -0.707 62.453 63.100 0.100 0.000 0.777 28 P CB -0.334 31.409 31.700 0.071 0.000 0.875 29 P HA 0.179 nan 4.420 nan 0.000 0.271 29 P C -0.345 177.008 177.300 0.089 0.000 1.216 29 P CA 0.071 63.231 63.100 0.099 0.000 0.771 29 P CB 0.487 32.234 31.700 0.078 0.000 0.864 30 T N 0.512 115.125 114.554 0.099 0.000 2.950 30 T HA 0.730 5.078 4.350 -0.004 0.000 0.288 30 T C -1.116 173.640 174.700 0.094 0.000 1.035 30 T CA -0.395 61.751 62.100 0.078 0.000 1.028 30 T CB 0.412 69.317 68.868 0.063 0.000 1.109 30 T HN 0.163 nan 8.240 nan 0.000 0.514 31 F N 3.282 123.278 119.950 0.076 0.000 2.361 31 F HA 0.662 5.186 4.527 -0.004 0.000 0.364 31 F C -2.184 173.674 175.800 0.098 0.000 1.117 31 F CA -2.571 55.487 58.000 0.098 0.000 1.071 31 F CB -0.046 nan 39.000 nan 0.000 1.188 31 F HN 0.554 nan 8.300 nan 0.000 0.464 32 P HA 0.450 nan 4.420 nan 0.000 0.276 32 P C 0.096 177.473 177.300 0.129 0.000 1.235 32 P CA 0.185 63.355 63.100 0.117 0.000 0.772 32 P CB 1.277 33.049 31.700 0.120 0.000 0.871 33 A N 2.599 125.460 122.820 0.068 0.000 2.555 33 A HA 0.356 4.674 4.320 -0.004 0.000 0.233 33 A C 0.982 178.622 177.584 0.094 0.000 1.060 33 A CA 0.021 52.093 52.037 0.058 0.000 0.759 33 A CB -0.629 18.390 19.000 0.031 0.000 0.995 33 A HN 0.791 nan 8.150 nan 0.000 0.506 34 L N 1.250 122.528 121.223 0.092 0.000 2.529 34 L HA 0.440 4.778 4.340 -0.004 0.000 0.287 34 L C 1.906 178.830 176.870 0.090 0.000 1.241 34 L CA 0.869 55.778 54.840 0.115 0.000 0.857 34 L CB -1.384 40.729 42.059 0.090 0.000 1.113 34 L HN 2.659 nan 8.230 nan 0.000 0.504 35 G N 1.027 109.886 108.800 0.100 0.000 2.162 35 G HA2 -0.104 3.854 3.960 -0.004 0.000 0.260 35 G HA3 -0.104 3.854 3.960 -0.004 0.000 0.260 35 G C 0.440 175.383 174.900 0.072 0.000 0.976 35 G CA 0.590 45.733 45.100 0.073 0.000 0.655 35 G HN 1.712 nan 8.290 nan 0.000 0.533 36 T N 0.268 114.879 114.554 0.095 0.000 2.876 36 T HA 0.649 4.997 4.350 -0.004 0.000 0.289 36 T C -0.572 174.218 174.700 0.150 0.000 1.014 36 T CA -0.137 61.990 62.100 0.045 0.000 0.986 36 T CB 1.306 70.174 68.868 -0.001 0.000 1.021 36 T HN 0.904 nan 8.240 nan 0.000 0.458 37 F N 0.368 120.356 119.950 0.063 0.000 2.561 37 F HA 0.883 5.408 4.527 -0.004 0.000 0.321 37 F C -0.185 175.667 175.800 0.086 0.000 1.065 37 F CA -1.018 57.063 58.000 0.135 0.000 0.934 37 F CB 1.156 40.229 39.000 0.121 0.000 1.215 37 F HN 0.316 nan 8.300 nan 0.000 0.471 38 S N 2.199 118.040 115.700 0.235 0.000 2.525 38 S HA 0.573 5.040 4.470 -0.004 0.000 0.290 38 S C -0.786 173.881 174.600 0.111 0.000 1.152 38 S CA -0.852 57.361 58.200 0.021 0.000 1.072 38 S CB 1.287 64.463 63.200 -0.039 0.000 1.027 38 S HN 0.758 nan 8.310 nan 0.000 0.500 39 R N 2.094 122.497 120.500 -0.161 0.000 2.513 39 R HA 0.393 4.731 4.340 -0.004 0.000 0.301 39 R C -1.955 174.037 176.300 -0.513 0.000 0.968 39 R CA -0.460 55.442 56.100 -0.330 0.000 0.872 39 R CB 0.761 30.918 30.300 -0.239 0.000 1.177 39 R HN 0.633 nan 8.270 nan 0.000 0.444 40 Y N 1.874 121.972 120.300 -0.336 0.000 2.341 40 Y HA 0.302 4.850 4.550 -0.004 0.000 0.337 40 Y C 0.081 175.983 175.900 0.003 0.000 1.014 40 Y CA -0.459 57.550 58.100 -0.151 0.000 1.111 40 Y CB 1.785 40.143 38.460 -0.170 0.000 1.194 40 Y HN 0.550 nan 8.280 nan 0.000 0.462 41 E N 1.707 122.023 120.200 0.193 0.000 2.234 41 E HA 0.644 4.992 4.350 -0.004 0.000 0.266 41 E C -1.484 175.333 176.600 0.361 0.000 0.877 41 E CA -0.578 55.979 56.400 0.262 0.000 0.758 41 E CB 1.258 30.960 29.700 0.004 0.000 1.170 41 E HN 0.589 nan 8.360 nan 0.000 0.415 42 S N 1.976 117.924 115.700 0.415 0.000 2.513 42 S HA 0.611 5.079 4.470 -0.004 0.000 0.299 42 S C -0.902 173.906 174.600 0.346 0.000 1.087 42 S CA -0.733 57.699 58.200 0.386 0.000 1.012 42 S CB 1.778 65.287 63.200 0.516 0.000 1.044 42 S HN 0.648 nan 8.310 nan 0.000 0.485 43 T N -0.966 113.660 114.554 0.121 0.000 2.906 43 T HA 0.501 4.848 4.350 -0.004 0.000 0.295 43 T C 0.735 174.851 174.700 -0.973 0.000 1.075 43 T CA -0.979 60.969 62.100 -0.252 0.000 1.005 43 T CB 1.714 70.505 68.868 -0.128 0.000 1.136 43 T HN 0.459 nan 8.240 nan 0.000 0.498 44 R N 0.870 120.373 120.500 -1.663 0.000 2.105 44 R HA -0.128 4.210 4.340 -0.004 0.000 0.239 44 R C 2.343 178.299 176.300 -0.572 0.000 1.135 44 R CA 2.124 57.313 56.100 -1.519 0.000 0.967 44 R CB -0.611 28.877 30.300 -1.353 0.000 0.861 44 R HN 0.818 nan 8.270 nan 0.000 0.442 45 S N -1.677 113.796 115.700 -0.378 0.000 2.500 45 S HA 0.015 4.483 4.470 -0.004 0.000 0.239 45 S C 1.294 175.806 174.600 -0.147 0.000 0.989 45 S CA 0.934 59.019 58.200 -0.192 0.000 0.951 45 S CB 0.377 63.504 63.200 -0.122 0.000 0.759 45 S HN 0.613 nan 8.310 nan 0.000 0.523 46 G N 0.479 109.179 108.800 -0.168 0.000 2.273 46 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.162 46 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.162 46 G C -0.007 174.853 174.900 -0.066 0.000 1.006 46 G CA -0.597 44.447 45.100 -0.093 0.000 0.704 46 G HN 0.504 nan 8.290 nan 0.000 0.487 47 R N 0.598 121.067 120.500 -0.050 0.000 2.491 47 R HA 0.513 4.850 4.340 -0.004 0.000 0.283 47 R C -0.240 176.069 176.300 0.015 0.000 1.072 47 R CA -0.033 56.062 56.100 -0.007 0.000 1.048 47 R CB 0.432 30.750 30.300 0.030 0.000 0.983 47 R HN -0.019 nan 8.270 nan 0.000 0.450 48 R N 3.864 124.348 120.500 -0.027 0.000 2.407 48 R HA 0.182 4.519 4.340 -0.004 0.000 0.298 48 R C -0.025 176.310 176.300 0.058 0.000 1.166 48 R CA -0.529 55.500 56.100 -0.119 0.000 1.006 48 R CB 0.959 30.977 30.300 -0.471 0.000 1.145 48 R HN 0.805 nan 8.270 nan 0.000 0.538 49 M N 0.655 120.408 119.600 0.255 0.000 2.206 49 M HA -0.253 4.225 4.480 -0.004 0.000 0.197 49 M C -0.486 176.045 176.300 0.384 0.000 0.375 49 M CA 1.234 56.753 55.300 0.365 0.000 0.410 49 M CB -1.075 31.785 32.600 0.435 0.000 1.204 49 M HN 0.413 nan 8.290 nan 0.000 0.932 50 E N 0.853 121.180 120.200 0.212 0.000 2.316 50 E HA 0.329 4.676 4.350 -0.004 0.000 0.275 50 E C -0.316 176.271 176.600 -0.021 0.000 1.029 50 E CA -0.511 55.946 56.400 0.094 0.000 0.871 50 E CB 1.023 30.740 29.700 0.029 0.000 1.022 50 E HN 0.264 nan 8.360 nan 0.000 0.418 51 L N 3.243 124.401 121.223 -0.109 0.000 2.292 51 L HA 0.268 4.606 4.340 -0.004 0.000 0.284 51 L C -0.439 176.270 176.870 -0.269 0.000 1.065 51 L CA 0.350 54.955 54.840 -0.392 0.000 0.806 51 L CB 0.918 42.779 42.059 -0.330 0.000 1.175 51 L HN 0.572 nan 8.230 nan 0.000 0.431 52 S N 4.576 120.081 115.700 -0.324 0.000 2.685 52 S HA 0.860 5.328 4.470 -0.004 0.000 0.282 52 S C -0.722 173.707 174.600 -0.286 0.000 1.159 52 S CA -1.057 57.001 58.200 -0.237 0.000 0.833 52 S CB 1.570 64.664 63.200 -0.177 0.000 1.151 52 S HN 0.598 nan 8.310 nan 0.000 0.485 53 M N 0.190 119.612 119.600 -0.298 0.000 2.593 53 M HA 0.763 5.241 4.480 -0.004 0.000 0.290 53 M C -0.176 175.754 176.300 -0.618 0.000 1.244 53 M CA -0.614 54.411 55.300 -0.459 0.000 0.857 53 M CB 2.637 35.050 32.600 -0.311 0.000 1.738 53 M HN 1.072 nan 8.290 nan 0.000 0.461 54 G N 0.883 108.992 108.800 -1.152 0.000 2.692 54 G HA2 0.816 4.774 3.960 -0.004 0.000 0.291 54 G HA3 0.816 4.774 3.960 -0.004 0.000 0.291 54 G C -3.376 171.166 174.900 -0.597 0.000 1.423 54 G CA -1.070 43.477 45.100 -0.922 0.000 0.843 54 G HN 0.337 nan 8.290 nan 0.000 0.486 55 P HA 0.492 nan 4.420 nan 0.000 0.281 55 P C -0.579 176.842 177.300 0.200 0.000 1.249 55 P CA -0.469 62.649 63.100 0.030 0.000 0.810 55 P CB 1.785 33.500 31.700 0.026 0.000 1.008 56 I N 2.737 123.391 120.570 0.141 0.000 2.321 56 I HA 0.190 4.358 4.170 -0.004 0.000 0.291 56 I C 0.887 177.049 176.117 0.076 0.000 0.998 56 I CA -0.680 60.672 61.300 0.087 0.000 1.227 56 I CB 1.098 39.099 38.000 0.001 0.000 1.368 56 I HN 0.229 nan 8.210 nan 0.000 0.466 57 Q N 5.660 125.523 119.800 0.105 0.000 2.214 57 Q HA 0.479 4.817 4.340 -0.004 0.000 0.251 57 Q C 0.539 176.661 176.000 0.203 0.000 0.936 57 Q CA -0.680 55.197 55.803 0.123 0.000 0.894 57 Q CB 1.661 30.453 28.738 0.091 0.000 1.252 57 Q HN 0.741 nan 8.270 nan 0.000 0.448 58 A N 2.820 125.731 122.820 0.152 0.000 1.969 58 A HA -0.114 4.204 4.320 -0.004 0.000 0.218 58 A C 0.176 177.937 177.584 0.294 0.000 1.169 58 A CA 1.326 53.472 52.037 0.182 0.000 0.635 58 A CB -0.269 18.792 19.000 0.103 0.000 0.810 58 A HN 0.846 nan 8.150 nan 0.000 0.445 59 N N -2.631 116.160 118.700 0.151 0.000 2.380 59 N HA 0.583 5.321 4.740 -0.004 0.000 0.290 59 N C -0.939 174.307 175.510 -0.441 0.000 1.236 59 N CA -0.617 52.397 53.050 -0.060 0.000 0.780 59 N CB 1.173 39.622 38.487 -0.063 0.000 1.438 59 N HN 0.389 nan 8.380 nan 0.000 0.491 60 H N -1.106 117.411 119.070 -0.920 0.000 2.954 60 H HA 0.595 5.148 4.556 -0.004 0.000 0.361 60 H C -1.827 173.212 175.328 -0.483 0.000 1.122 60 H CA -0.398 55.125 56.048 -0.877 0.000 1.217 60 H CB 1.446 30.238 29.762 -1.617 0.000 1.776 60 H HN 0.503 nan 8.280 nan 0.000 0.533 61 T N 3.305 117.289 114.554 -0.949 0.000 2.916 61 T HA 0.745 5.093 4.350 -0.004 0.000 0.298 61 T C -0.334 173.915 174.700 -0.752 0.000 1.031 61 T CA -0.191 61.463 62.100 -0.743 0.000 0.993 61 T CB 1.508 70.168 68.868 -0.347 0.000 1.045 61 T HN 1.074 nan 8.240 nan 0.000 0.454 62 G N 0.637 109.119 108.800 -0.529 0.000 2.336 62 G HA2 0.368 4.325 3.960 -0.004 0.000 0.300 62 G HA3 0.368 4.325 3.960 -0.004 0.000 0.300 62 G C 0.091 174.935 174.900 -0.093 0.000 1.375 62 G CA -0.010 44.952 45.100 -0.229 0.000 0.885 62 G HN 0.893 nan 8.290 nan 0.000 0.599 63 T N -1.824 112.715 114.554 -0.025 0.000 3.134 63 T HA 0.542 4.890 4.350 -0.004 0.000 0.260 63 T C 1.189 175.911 174.700 0.036 0.000 1.027 63 T CA 1.105 63.210 62.100 0.008 0.000 0.913 63 T CB 0.143 69.008 68.868 -0.005 0.000 1.046 63 T HN 1.512 nan 8.240 nan 0.000 0.553 64 G N 1.604 110.442 108.800 0.062 0.000 2.616 64 G HA2 0.495 4.452 3.960 -0.004 0.000 0.268 64 G HA3 0.495 4.452 3.960 -0.004 0.000 0.268 64 G C -0.277 174.654 174.900 0.052 0.000 1.213 64 G CA -0.913 44.219 45.100 0.053 0.000 0.926 64 G HN 0.500 nan 8.290 nan 0.000 0.523 65 L N -0.326 120.911 121.223 0.023 0.000 2.540 65 L HA 0.403 4.741 4.340 -0.004 0.000 0.276 65 L C -0.353 176.509 176.870 -0.014 0.000 1.212 65 L CA -0.124 54.721 54.840 0.008 0.000 0.893 65 L CB 0.628 42.685 42.059 -0.002 0.000 1.138 65 L HN 0.324 nan 8.230 nan 0.000 0.491 66 L N 6.390 127.608 121.223 -0.008 0.000 2.356 66 L HA 0.561 4.899 4.340 -0.004 0.000 0.277 66 L C -1.334 175.520 176.870 -0.026 0.000 0.996 66 L CA -0.269 54.549 54.840 -0.037 0.000 0.822 66 L CB 1.514 43.581 42.059 0.013 0.000 1.256 66 L HN 0.568 nan 8.230 nan 0.000 0.413 67 L N 4.883 126.074 121.223 -0.054 0.000 2.280 67 L HA 0.539 4.877 4.340 -0.004 0.000 0.287 67 L C -0.316 176.533 176.870 -0.036 0.000 1.023 67 L CA -0.432 54.387 54.840 -0.034 0.000 0.819 67 L CB 1.597 43.633 42.059 -0.038 0.000 1.212 67 L HN 0.580 nan 8.230 nan 0.000 0.420 68 T N 3.987 118.535 114.554 -0.009 0.000 2.758 68 T HA 0.358 4.705 4.350 -0.004 0.000 0.285 68 T C -0.120 174.590 174.700 0.016 0.000 0.981 68 T CA -0.475 61.617 62.100 -0.013 0.000 0.965 68 T CB 1.500 70.367 68.868 -0.001 0.000 0.927 68 T HN 0.237 nan 8.240 nan 0.000 0.448 69 L N 3.773 125.013 121.223 0.029 0.000 2.485 69 L HA 0.154 4.492 4.340 -0.004 0.000 0.275 69 L C 0.242 177.140 176.870 0.047 0.000 1.207 69 L CA 0.729 55.608 54.840 0.066 0.000 0.855 69 L CB 0.360 42.493 42.059 0.124 0.000 1.114 69 L HN 0.634 nan 8.230 nan 0.000 0.485 70 Q N 6.300 126.135 119.800 0.059 0.000 2.700 70 Q HA 0.263 4.601 4.340 -0.004 0.000 0.249 70 Q C -1.841 174.182 176.000 0.039 0.000 1.033 70 Q CA -1.509 54.323 55.803 0.048 0.000 0.804 70 Q CB 1.048 29.824 28.738 0.064 0.000 1.164 70 Q HN 0.501 nan 8.270 nan 0.000 0.500 71 P HA -0.202 nan 4.420 nan 0.000 0.230 71 P C 1.025 178.318 177.300 -0.012 0.000 1.158 71 P CA 1.012 64.121 63.100 0.015 0.000 0.769 71 P CB 0.339 32.051 31.700 0.020 0.000 0.807 72 E N -0.598 119.591 120.200 -0.019 0.000 2.299 72 E HA -0.087 4.260 4.350 -0.004 0.000 0.193 72 E C 0.353 176.896 176.600 -0.094 0.000 0.998 72 E CA 0.819 57.194 56.400 -0.041 0.000 0.851 72 E CB -0.593 29.092 29.700 -0.025 0.000 0.795 72 E HN 0.223 nan 8.360 nan 0.000 0.492 73 Q N 1.712 121.446 119.800 -0.111 0.000 2.406 73 Q HA 0.307 4.645 4.340 -0.004 0.000 0.242 73 Q C -0.716 174.988 176.000 -0.494 0.000 1.036 73 Q CA 0.148 55.789 55.803 -0.271 0.000 0.904 73 Q CB 1.150 29.827 28.738 -0.101 0.000 1.244 73 Q HN 0.149 nan 8.270 nan 0.000 0.478 74 K N 2.538 122.577 120.400 -0.602 0.000 2.244 74 K HA 0.538 4.856 4.320 -0.004 0.000 0.260 74 K C -0.451 175.767 176.600 -0.636 0.000 0.951 74 K CA -0.243 55.772 56.287 -0.452 0.000 0.826 74 K CB 1.255 33.640 32.500 -0.192 0.000 1.108 74 K HN 0.243 nan 8.250 nan 0.000 0.433 75 F N 0.286 120.260 119.950 0.039 0.000 3.114 75 F HA 0.178 4.703 4.527 -0.004 0.000 0.195 75 F C 0.670 176.508 175.800 0.064 0.000 1.540 75 F CA -0.778 57.258 58.000 0.060 0.000 0.910 75 F CB 0.052 39.072 39.000 0.033 0.000 1.972 75 F HN 0.357 nan 8.300 nan 0.000 0.385 76 Q N 2.220 122.196 119.800 0.294 0.000 2.299 76 Q HA 0.278 4.616 4.340 -0.004 0.000 0.246 76 Q C -1.318 174.758 176.000 0.128 0.000 0.935 76 Q CA -0.324 55.587 55.803 0.181 0.000 0.887 76 Q CB 1.267 30.102 28.738 0.162 0.000 1.223 76 Q HN 0.480 nan 8.270 nan 0.000 0.439 77 K N 1.187 121.646 120.400 0.099 0.000 2.218 77 K HA 0.356 4.674 4.320 -0.004 0.000 0.276 77 K C -0.539 176.093 176.600 0.053 0.000 1.022 77 K CA -0.649 55.678 56.287 0.067 0.000 0.946 77 K CB 1.444 33.976 32.500 0.054 0.000 1.000 77 K HN 0.420 nan 8.250 nan 0.000 0.468 78 V N 3.615 123.544 119.914 0.026 0.000 2.498 78 V HA 0.015 4.133 4.120 -0.004 0.000 0.279 78 V C 1.162 177.224 176.094 -0.053 0.000 1.048 78 V CA -0.085 62.207 62.300 -0.013 0.000 0.967 78 V CB 1.240 33.068 31.823 0.009 0.000 0.988 78 V HN 0.754 nan 8.190 nan 0.000 0.473 79 K N 3.764 124.114 120.400 -0.084 0.000 2.044 79 K HA 0.378 4.696 4.320 -0.004 0.000 0.204 79 K C 0.742 177.201 176.600 -0.235 0.000 1.045 79 K CA 1.504 57.685 56.287 -0.177 0.000 0.951 79 K CB -0.061 32.320 32.500 -0.198 0.000 0.738 79 K HN 0.992 nan 8.250 nan 0.000 0.443 80 G N -1.969 106.657 108.800 -0.289 0.000 2.334 80 G HA2 0.210 4.168 3.960 -0.004 0.000 0.249 80 G HA3 0.210 4.168 3.960 -0.004 0.000 0.249 80 G C -1.479 173.010 174.900 -0.685 0.000 1.327 80 G CA -0.695 44.189 45.100 -0.360 0.000 0.979 80 G HN 0.045 nan 8.290 nan 0.000 0.471 81 F N 0.011 119.922 119.950 -0.065 0.000 2.601 81 F HA 0.805 5.330 4.527 -0.004 0.000 0.309 81 F C 0.750 176.299 175.800 -0.418 0.000 1.089 81 F CA 0.460 58.366 58.000 -0.157 0.000 0.940 81 F CB 2.382 41.319 39.000 -0.105 0.000 1.273 81 F HN 1.262 nan 8.300 nan 0.000 0.450 82 G N 0.063 108.586 108.800 -0.461 0.000 2.450 82 G HA2 0.613 4.570 3.960 -0.004 0.000 0.273 82 G HA3 0.613 4.570 3.960 -0.004 0.000 0.273 82 G C -1.249 173.249 174.900 -0.670 0.000 1.221 82 G CA -0.022 44.477 45.100 -1.000 0.000 0.900 82 G HN 1.086 nan 8.290 nan 0.000 0.483 83 G N -1.653 106.955 108.800 -0.320 0.000 2.682 83 G HA2 0.766 4.724 3.960 -0.004 0.000 0.303 83 G HA3 0.766 4.724 3.960 -0.004 0.000 0.303 83 G C -1.232 173.708 174.900 0.067 0.000 1.341 83 G CA 0.468 45.524 45.100 -0.073 0.000 0.784 83 G HN 1.748 nan 8.290 nan 0.000 0.497 84 A N -0.291 122.585 122.820 0.094 0.000 2.288 84 A HA 0.631 4.949 4.320 -0.004 0.000 0.320 84 A C -0.164 177.437 177.584 0.028 0.000 1.217 84 A CA -0.581 51.537 52.037 0.135 0.000 0.840 84 A CB 1.198 20.360 19.000 0.269 0.000 1.179 84 A HN 0.701 nan 8.150 nan 0.000 0.504 85 M N 4.134 123.788 119.600 0.090 0.000 3.422 85 M HA 0.186 4.663 4.480 -0.004 0.000 0.248 85 M C 0.735 177.055 176.300 0.033 0.000 1.433 85 M CA -0.040 55.298 55.300 0.063 0.000 1.592 85 M CB -0.870 31.793 32.600 0.105 0.000 1.078 85 M HN 0.758 nan 8.290 nan 0.000 0.578 86 T N -1.620 112.874 114.554 -0.100 0.000 2.766 86 T HA 0.193 4.540 4.350 -0.004 0.000 0.295 86 T C 0.852 175.526 174.700 -0.043 0.000 1.024 86 T CA -0.613 61.400 62.100 -0.146 0.000 1.018 86 T CB 0.654 69.274 68.868 -0.412 0.000 1.002 86 T HN 0.467 nan 8.240 nan 0.000 0.532 87 D N 0.907 121.309 120.400 0.003 0.000 2.123 87 D HA -0.089 4.548 4.640 -0.004 0.000 0.196 87 D C 2.308 178.630 176.300 0.037 0.000 0.992 87 D CA 1.764 55.795 54.000 0.052 0.000 0.833 87 D CB -0.796 40.062 40.800 0.097 0.000 0.954 87 D HN 0.735 nan 8.370 nan 0.000 0.455 88 A N 0.997 123.837 122.820 0.034 0.000 1.873 88 A HA 0.011 4.329 4.320 -0.004 0.000 0.215 88 A C 2.340 179.924 177.584 0.001 0.000 1.186 88 A CA 2.187 54.262 52.037 0.063 0.000 0.616 88 A CB -0.848 18.272 19.000 0.201 0.000 0.823 88 A HN 0.226 nan 8.150 nan 0.000 0.442 89 A N 0.045 122.820 122.820 -0.075 0.000 1.892 89 A HA 0.056 4.374 4.320 -0.004 0.000 0.218 89 A C 2.530 180.110 177.584 -0.008 0.000 1.188 89 A CA 2.498 54.500 52.037 -0.059 0.000 0.631 89 A CB -1.151 17.794 19.000 -0.092 0.000 0.822 89 A HN 1.139 nan 8.150 nan 0.000 0.447 90 A N -0.527 122.295 122.820 0.003 0.000 1.902 90 A HA -0.054 4.264 4.320 -0.004 0.000 0.217 90 A C 2.199 179.791 177.584 0.015 0.000 1.181 90 A CA 1.548 53.596 52.037 0.019 0.000 0.623 90 A CB -0.597 18.422 19.000 0.031 0.000 0.818 90 A HN 0.487 nan 8.150 nan 0.000 0.443 91 L N -0.352 120.883 121.223 0.019 0.000 2.046 91 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 91 L C 2.389 179.267 176.870 0.014 0.000 1.077 91 L CA 1.212 56.064 54.840 0.021 0.000 0.747 91 L CB -0.543 41.536 42.059 0.033 0.000 0.896 91 L HN 0.430 nan 8.230 nan 0.000 0.432 92 N N 0.171 118.878 118.700 0.012 0.000 2.171 92 N HA -0.100 4.638 4.740 -0.004 0.000 0.184 92 N C 1.928 177.429 175.510 -0.015 0.000 1.021 92 N CA 1.296 54.349 53.050 0.005 0.000 0.854 92 N CB -0.040 38.451 38.487 0.007 0.000 0.994 92 N HN 0.319 nan 8.380 nan 0.000 0.426 93 I N 1.095 121.652 120.570 -0.022 0.000 2.252 93 I HA -0.199 3.968 4.170 -0.004 0.000 0.245 93 I C 1.866 177.961 176.117 -0.037 0.000 1.102 93 I CA 0.881 62.151 61.300 -0.050 0.000 1.385 93 I CB -0.100 37.883 38.000 -0.028 0.000 1.064 93 I HN 0.026 nan 8.210 nan 0.000 0.414 94 L N 0.252 121.467 121.223 -0.013 0.000 2.478 94 L HA 0.021 4.359 4.340 -0.004 0.000 0.223 94 L C 2.533 179.402 176.870 -0.002 0.000 1.140 94 L CA 0.345 55.181 54.840 -0.006 0.000 0.842 94 L CB -0.443 41.617 42.059 0.001 0.000 0.953 94 L HN 0.185 nan 8.230 nan 0.000 0.452 95 A N -0.120 122.699 122.820 -0.001 0.000 2.119 95 A HA 0.062 4.380 4.320 -0.004 0.000 0.217 95 A C 1.177 178.765 177.584 0.006 0.000 1.153 95 A CA 0.426 52.466 52.037 0.005 0.000 0.692 95 A CB -0.272 18.733 19.000 0.008 0.000 0.799 95 A HN 0.254 nan 8.150 nan 0.000 0.458 96 L N 0.725 121.947 121.223 -0.002 0.000 2.439 96 L HA 0.220 4.558 4.340 -0.004 0.000 0.261 96 L C 1.147 178.025 176.870 0.013 0.000 1.153 96 L CA -0.411 54.435 54.840 0.010 0.000 0.808 96 L CB 1.020 43.077 42.059 -0.004 0.000 1.126 96 L HN 0.378 nan 8.230 nan 0.000 0.460 97 S N 0.899 116.614 115.700 0.025 0.000 2.579 97 S HA 0.136 4.604 4.470 -0.004 0.000 0.275 97 S C -1.918 172.694 174.600 0.021 0.000 1.345 97 S CA -0.983 57.230 58.200 0.023 0.000 1.031 97 S CB 0.884 64.101 63.200 0.028 0.000 0.892 97 S HN 0.405 nan 8.310 nan 0.000 0.529 98 P HA -0.064 nan 4.420 nan 0.000 0.216 98 P C -1.350 175.962 177.300 0.021 0.000 1.153 98 P CA 1.372 64.480 63.100 0.013 0.000 0.858 98 P CB -1.050 30.657 31.700 0.012 0.000 0.789 99 P HA -0.127 nan 4.420 nan 0.000 0.218 99 P C 1.319 178.659 177.300 0.065 0.000 1.149 99 P CA 1.762 64.886 63.100 0.040 0.000 0.817 99 P CB -0.495 31.229 31.700 0.039 0.000 0.785 100 A N 0.297 123.166 122.820 0.082 0.000 1.898 100 A HA -0.216 4.101 4.320 -0.004 0.000 0.216 100 A C 2.394 180.002 177.584 0.040 0.000 1.181 100 A CA 1.449 53.581 52.037 0.159 0.000 0.620 100 A CB -1.389 17.719 19.000 0.180 0.000 0.819 100 A HN 0.160 nan 8.150 nan 0.000 0.442 101 Q N -0.250 119.534 119.800 -0.026 0.000 2.077 101 Q HA -0.220 4.118 4.340 -0.004 0.000 0.206 101 Q C 1.809 177.770 176.000 -0.065 0.000 0.989 101 Q CA 1.673 57.426 55.803 -0.083 0.000 0.853 101 Q CB -0.276 28.442 28.738 -0.033 0.000 0.907 101 Q HN 0.627 nan 8.270 nan 0.000 0.418 102 N N 0.290 118.987 118.700 -0.006 0.000 2.188 102 N HA -0.075 4.662 4.740 -0.004 0.000 0.184 102 N C 1.783 177.311 175.510 0.030 0.000 1.018 102 N CA 0.865 53.926 53.050 0.019 0.000 0.858 102 N CB -0.085 38.420 38.487 0.030 0.000 0.989 102 N HN 0.225 nan 8.380 nan 0.000 0.426 103 L N 0.520 121.776 121.223 0.056 0.000 2.109 103 L HA -0.044 4.294 4.340 -0.004 0.000 0.207 103 L C 2.355 179.271 176.870 0.078 0.000 1.086 103 L CA 0.467 55.383 54.840 0.126 0.000 0.760 103 L CB -0.317 41.890 42.059 0.247 0.000 0.910 103 L HN 0.133 nan 8.230 nan 0.000 0.437 104 L N -0.193 120.864 121.223 -0.278 0.000 1.994 104 L HA -0.239 4.099 4.340 -0.004 0.000 0.208 104 L C 2.477 179.212 176.870 -0.225 0.000 1.071 104 L CA 1.495 55.908 54.840 -0.712 0.000 0.745 104 L CB -0.103 41.241 42.059 -1.193 0.000 0.892 104 L HN 0.171 nan 8.230 nan 0.000 0.431 105 L N -0.369 120.835 121.223 -0.032 0.000 2.083 105 L HA -0.234 4.103 4.340 -0.004 0.000 0.209 105 L C 2.610 179.633 176.870 0.255 0.000 1.083 105 L CA 1.371 56.346 54.840 0.225 0.000 0.752 105 L CB -0.499 41.674 42.059 0.189 0.000 0.899 105 L HN 0.240 nan 8.230 nan 0.000 0.433 106 K N -0.507 119.969 120.400 0.127 0.000 2.097 106 K HA -0.076 4.242 4.320 -0.004 0.000 0.205 106 K C 2.303 178.957 176.600 0.089 0.000 1.050 106 K CA 1.229 57.589 56.287 0.122 0.000 0.938 106 K CB -0.084 32.469 32.500 0.089 0.000 0.718 106 K HN 0.128 nan 8.250 nan 0.000 0.442 107 S N 0.323 116.034 115.700 0.018 0.000 2.387 107 S HA -0.165 4.303 4.470 -0.004 0.000 0.230 107 S C 1.700 176.312 174.600 0.019 0.000 1.035 107 S CA 1.344 59.538 58.200 -0.011 0.000 1.014 107 S CB -0.239 62.798 63.200 -0.271 0.000 0.836 107 S HN 0.347 nan 8.310 nan 0.000 0.466 108 Y N -1.287 118.917 120.300 -0.160 0.000 2.262 108 Y HA 0.140 4.688 4.550 -0.004 0.000 0.295 108 Y C 1.621 177.124 175.900 -0.661 0.000 1.121 108 Y CA 0.619 58.295 58.100 -0.706 0.000 1.144 108 Y CB 0.097 37.891 38.460 -1.109 0.000 1.043 108 Y HN 0.200 nan 8.280 nan 0.000 0.528 109 F N -1.797 118.240 119.950 0.145 0.000 2.717 109 F HA 0.146 4.671 4.527 -0.004 0.000 0.297 109 F C 1.238 177.087 175.800 0.080 0.000 1.113 109 F CA -0.264 57.814 58.000 0.131 0.000 1.319 109 F CB 0.346 39.425 39.000 0.132 0.000 1.097 109 F HN -0.253 nan 8.300 nan 0.000 0.595 110 S N 0.245 116.066 115.700 0.203 0.000 2.617 110 S HA 0.068 4.535 4.470 -0.004 0.000 0.269 110 S C 1.217 175.852 174.600 0.060 0.000 1.292 110 S CA -0.346 57.931 58.200 0.127 0.000 1.010 110 S CB 1.271 64.539 63.200 0.113 0.000 0.944 110 S HN 0.176 nan 8.310 nan 0.000 0.536 111 E N 1.220 121.444 120.200 0.040 0.000 2.274 111 E HA -0.084 4.264 4.350 -0.004 0.000 0.194 111 E C 1.602 178.184 176.600 -0.030 0.000 0.996 111 E CA 1.297 57.688 56.400 -0.015 0.000 0.840 111 E CB -0.034 29.669 29.700 0.006 0.000 0.772 111 E HN 0.832 nan 8.360 nan 0.000 0.491 112 E N -1.510 118.717 120.200 0.044 0.000 2.479 112 E HA 0.120 4.468 4.350 -0.004 0.000 0.193 112 E C 1.005 177.742 176.600 0.229 0.000 1.049 112 E CA 0.335 56.808 56.400 0.121 0.000 0.870 112 E CB 0.515 30.293 29.700 0.129 0.000 0.944 112 E HN 0.128 nan 8.360 nan 0.000 0.492 113 G N 2.205 111.083 108.800 0.130 0.000 3.194 113 G HA2 0.348 4.306 3.960 -0.004 0.000 0.160 113 G HA3 0.348 4.306 3.960 -0.004 0.000 0.160 113 G C 0.798 175.691 174.900 -0.012 0.000 1.267 113 G CA -0.284 44.926 45.100 0.182 0.000 0.962 113 G HN 0.248 nan 8.290 nan 0.000 0.612 114 I N -2.364 118.137 120.570 -0.116 0.000 3.941 114 I HA 0.503 4.671 4.170 -0.004 0.000 0.335 114 I C 1.173 177.149 176.117 -0.236 0.000 1.402 114 I CA 0.290 61.398 61.300 -0.321 0.000 1.112 114 I CB 0.463 38.157 38.000 -0.510 0.000 1.043 114 I HN 0.771 nan 8.210 nan 0.000 0.395 115 G N 1.278 110.005 108.800 -0.123 0.000 2.249 115 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.273 115 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.273 115 G C 0.068 175.051 174.900 0.139 0.000 1.036 115 G CA -0.060 45.032 45.100 -0.014 0.000 0.824 115 G HN 0.654 nan 8.290 nan 0.000 0.504 116 Y N 0.356 120.615 120.300 -0.069 0.000 2.904 116 Y HA -0.044 4.504 4.550 -0.004 0.000 0.336 116 Y C 1.701 177.690 175.900 0.149 0.000 1.263 116 Y CA 0.685 58.768 58.100 -0.028 0.000 1.547 116 Y CB 0.478 38.724 38.460 -0.357 0.000 1.272 116 Y HN 0.498 nan 8.280 nan 0.000 0.596 117 N N 3.333 122.160 118.700 0.212 0.000 2.184 117 N HA 0.170 4.908 4.740 -0.004 0.000 0.234 117 N C -0.901 174.643 175.510 0.058 0.000 1.282 117 N CA 0.137 53.273 53.050 0.142 0.000 0.877 117 N CB 0.359 38.880 38.487 0.057 0.000 1.184 117 N HN 0.472 nan 8.380 nan 0.000 0.510 118 I N 1.225 121.837 120.570 0.071 0.000 2.533 118 I HA 0.474 4.642 4.170 -0.004 0.000 0.290 118 I C -0.855 175.343 176.117 0.135 0.000 1.056 118 I CA -0.836 60.495 61.300 0.053 0.000 1.057 118 I CB 2.349 40.366 38.000 0.029 0.000 1.240 118 I HN -0.161 nan 8.210 nan 0.000 0.423 119 I N 5.466 126.131 120.570 0.159 0.000 2.439 119 I HA 0.402 4.570 4.170 -0.004 0.000 0.285 119 I C -0.186 176.061 176.117 0.217 0.000 1.021 119 I CA -0.559 60.852 61.300 0.184 0.000 1.091 119 I CB 1.965 40.040 38.000 0.125 0.000 1.242 119 I HN 0.525 nan 8.210 nan 0.000 0.439 120 R N 5.549 126.196 120.500 0.244 0.000 2.308 120 R HA 0.611 4.948 4.340 -0.004 0.000 0.305 120 R C -1.356 175.139 176.300 0.326 0.000 1.053 120 R CA -0.354 55.936 56.100 0.315 0.000 0.957 120 R CB 1.208 31.710 30.300 0.338 0.000 1.022 120 R HN 0.447 nan 8.270 nan 0.000 0.461 121 V N 7.583 127.721 119.914 0.374 0.000 2.326 121 V HA 0.310 4.428 4.120 -0.004 0.000 0.281 121 V C -2.181 174.096 176.094 0.304 0.000 1.015 121 V CA -2.200 60.312 62.300 0.353 0.000 0.823 121 V CB 1.416 33.518 31.823 0.466 0.000 1.009 121 V HN 0.837 nan 8.190 nan 0.000 0.436 122 P HA 0.170 nan 4.420 nan 0.000 0.266 122 P C -0.233 177.143 177.300 0.126 0.000 1.195 122 P CA 0.099 63.345 63.100 0.242 0.000 0.768 122 P CB 0.399 32.058 31.700 -0.069 0.000 0.838 123 M N 3.164 122.766 119.600 0.003 0.000 2.319 123 M HA 0.418 4.896 4.480 -0.004 0.000 0.343 123 M C 0.671 176.902 176.300 -0.115 0.000 1.364 123 M CA 0.327 55.530 55.300 -0.162 0.000 1.292 123 M CB -0.641 31.634 32.600 -0.543 0.000 1.432 123 M HN 0.610 nan 8.290 nan 0.000 0.448 124 A N 1.448 124.147 122.820 -0.201 0.000 5.785 124 A HA -0.157 4.160 4.320 -0.004 0.000 0.248 124 A C 0.250 177.527 177.584 -0.511 0.000 2.271 124 A CA 0.258 51.942 52.037 -0.588 0.000 0.708 124 A CB -1.758 16.644 19.000 -0.998 0.000 0.990 124 A HN 0.851 nan 8.150 nan 0.000 0.343 125 S N -0.187 114.940 115.700 -0.955 0.000 2.592 125 S HA 0.626 5.094 4.470 -0.004 0.000 0.271 125 S C 0.509 174.872 174.600 -0.395 0.000 1.326 125 S CA 0.293 58.036 58.200 -0.761 0.000 1.024 125 S CB 0.654 63.239 63.200 -1.025 0.000 0.921 125 S HN 2.581 nan 8.310 nan 0.000 0.527 126 C N 0.448 119.537 119.300 -0.352 0.000 3.295 126 C HA 0.636 5.094 4.460 -0.004 0.000 0.370 126 C C 1.339 176.301 174.990 -0.046 0.000 1.974 126 C CA 0.002 58.787 59.018 -0.388 0.000 1.282 126 C CB 0.628 27.552 27.740 -1.361 0.000 2.380 126 C HN 0.889 nan 8.230 nan 0.000 0.443 127 D N 0.835 121.109 120.400 -0.208 0.000 2.144 127 D HA -0.139 4.499 4.640 -0.004 0.000 0.199 127 D C 0.686 176.726 176.300 -0.432 0.000 0.984 127 D CA 1.331 55.016 54.000 -0.525 0.000 0.834 127 D CB -0.504 39.355 40.800 -1.568 0.000 0.955 127 D HN 0.607 nan 8.370 nan 0.000 0.465 128 F N 1.262 121.114 119.950 -0.162 0.000 2.705 128 F HA 0.299 4.824 4.527 -0.004 0.000 0.355 128 F C 0.326 176.066 175.800 -0.100 0.000 1.172 128 F CA -0.025 57.881 58.000 -0.156 0.000 1.332 128 F CB 0.005 38.806 39.000 -0.332 0.000 1.621 128 F HN -0.247 nan 8.300 nan 0.000 0.605 129 S N 0.307 116.053 115.700 0.076 0.000 2.564 129 S HA 0.441 4.909 4.470 -0.004 0.000 0.274 129 S C 0.832 175.517 174.600 0.140 0.000 1.124 129 S CA -0.749 57.508 58.200 0.094 0.000 0.869 129 S CB 1.799 65.011 63.200 0.020 0.000 1.105 129 S HN 0.407 nan 8.310 nan 0.000 0.472 130 I N -0.572 120.064 120.570 0.110 0.000 3.645 130 I HA 0.356 4.524 4.170 -0.004 0.000 0.300 130 I C 0.548 176.694 176.117 0.049 0.000 1.260 130 I CA -0.025 61.340 61.300 0.109 0.000 1.365 130 I CB 0.055 38.107 38.000 0.086 0.000 1.077 130 I HN 0.501 nan 8.210 nan 0.000 0.439 131 R N 0.245 120.756 120.500 0.017 0.000 2.888 131 R HA 0.649 4.987 4.340 -0.004 0.000 0.264 131 R C -1.102 175.111 176.300 -0.145 0.000 1.045 131 R CA -0.652 55.410 56.100 -0.065 0.000 0.962 131 R CB 1.125 31.423 30.300 -0.003 0.000 1.210 131 R HN -0.166 nan 8.270 nan 0.000 0.479 132 T N 2.152 116.538 114.554 -0.280 0.000 2.758 132 T HA 0.526 4.874 4.350 -0.004 0.000 0.285 132 T C -1.453 173.177 174.700 -0.117 0.000 0.981 132 T CA -0.425 61.407 62.100 -0.447 0.000 0.965 132 T CB 0.385 68.837 68.868 -0.694 0.000 0.927 132 T HN 0.578 nan 8.240 nan 0.000 0.448 133 Y N -0.334 119.827 120.300 -0.231 0.000 2.662 133 Y HA 0.686 5.234 4.550 -0.003 0.000 0.334 133 Y C -0.254 175.544 175.900 -0.169 0.000 1.185 133 Y CA -1.406 56.601 58.100 -0.155 0.000 1.074 133 Y CB 0.609 38.997 38.460 -0.120 0.000 1.330 133 Y HN 0.626 nan 8.280 nan 0.000 0.458 134 T N -2.512 112.015 114.554 -0.045 0.000 2.768 134 T HA 0.422 4.770 4.350 -0.004 0.000 0.268 134 T C -0.245 174.481 174.700 0.043 0.000 0.969 134 T CA -0.562 61.467 62.100 -0.118 0.000 1.008 134 T CB 0.833 69.683 68.868 -0.030 0.000 1.371 134 T HN 0.769 nan 8.240 nan 0.000 0.587 135 Y N -0.178 120.231 120.300 0.182 0.000 2.511 135 Y HA 0.505 5.053 4.550 -0.004 0.000 0.279 135 Y C 1.591 177.376 175.900 -0.193 0.000 1.157 135 Y CA -0.269 57.675 58.100 -0.258 0.000 1.300 135 Y CB 0.428 38.229 38.460 -1.098 0.000 1.052 135 Y HN 0.739 nan 8.280 nan 0.000 0.529 136 A N -0.259 122.777 122.820 0.361 0.000 3.370 136 A HA 0.259 4.576 4.320 -0.004 0.000 0.295 136 A C -0.223 177.672 177.584 0.518 0.000 1.030 136 A CA -0.452 51.865 52.037 0.466 0.000 0.883 136 A CB -0.179 19.269 19.000 0.748 0.000 1.191 136 A HN 0.127 nan 8.150 nan 0.000 0.507 137 D N 0.381 120.988 120.400 0.345 0.000 2.347 137 D HA -0.001 4.637 4.640 -0.004 0.000 0.213 137 D C 0.357 176.813 176.300 0.260 0.000 0.985 137 D CA 0.916 55.110 54.000 0.324 0.000 0.879 137 D CB 0.269 41.177 40.800 0.180 0.000 0.919 137 D HN 0.407 nan 8.370 nan 0.000 0.526 138 T N 3.867 118.514 114.554 0.155 0.000 2.793 138 T HA 0.109 4.456 4.350 -0.004 0.000 0.289 138 T C -2.361 172.123 174.700 -0.359 0.000 0.956 138 T CA -0.934 61.144 62.100 -0.037 0.000 1.177 138 T CB 0.973 69.827 68.868 -0.024 0.000 0.897 138 T HN -0.016 nan 8.240 nan 0.000 0.533 139 P HA 0.130 nan 4.420 nan 0.000 0.269 139 P C 0.244 176.826 177.300 -1.196 0.000 1.209 139 P CA 0.023 62.547 63.100 -0.961 0.000 0.776 139 P CB 0.319 31.807 31.700 -0.353 0.000 0.876 140 D N -0.756 118.527 120.400 -1.862 0.000 3.012 140 D HA -0.193 4.445 4.640 -0.004 0.000 0.222 140 D C -0.085 175.546 176.300 -1.114 0.000 1.167 140 D CA 1.057 54.301 54.000 -1.259 0.000 0.854 140 D CB -1.699 38.895 40.800 -0.344 0.000 1.107 140 D HN 0.473 nan 8.370 nan 0.000 0.421 141 D N -0.543 118.995 120.400 -1.436 0.000 2.608 141 D HA 0.126 4.764 4.640 -0.004 0.000 0.224 141 D C 1.011 177.196 176.300 -0.191 0.000 1.123 141 D CA -0.259 53.411 54.000 -0.550 0.000 1.030 141 D CB -0.767 39.861 40.800 -0.287 0.000 1.093 141 D HN 0.128 nan 8.370 nan 0.000 0.497 142 F N 0.457 120.421 119.950 0.023 0.000 2.293 142 F HA -0.105 4.420 4.527 -0.004 0.000 0.300 142 F C 2.308 178.178 175.800 0.118 0.000 1.086 142 F CA 0.771 58.890 58.000 0.198 0.000 1.375 142 F CB -0.085 38.979 39.000 0.107 0.000 1.045 142 F HN 0.290 nan 8.300 nan 0.000 0.516 143 Q N 0.142 120.000 119.800 0.096 0.000 2.369 143 Q HA -0.017 4.321 4.340 -0.004 0.000 0.206 143 Q C 0.834 176.780 176.000 -0.089 0.000 0.963 143 Q CA 0.529 56.251 55.803 -0.135 0.000 0.894 143 Q CB 0.032 28.392 28.738 -0.629 0.000 0.965 143 Q HN 0.399 nan 8.270 nan 0.000 0.475 144 L N 0.197 121.463 121.223 0.072 0.000 3.717 144 L HA -0.326 4.012 4.340 -0.004 0.000 0.414 144 L C 0.588 177.605 176.870 0.245 0.000 1.228 144 L CA 0.180 55.169 54.840 0.247 0.000 0.918 144 L CB -2.090 40.173 42.059 0.341 0.000 1.865 144 L HN 0.476 nan 8.230 nan 0.000 0.922 145 H N -0.620 118.559 119.070 0.182 0.000 2.489 145 H HA -0.087 4.467 4.556 -0.003 0.000 0.293 145 H C 1.542 176.964 175.328 0.156 0.000 1.066 145 H CA 1.637 57.769 56.048 0.140 0.000 1.305 145 H CB 0.081 29.899 29.762 0.093 0.000 1.386 145 H HN 0.604 nan 8.280 nan 0.000 0.551 146 N N -0.040 118.836 118.700 0.294 0.000 2.214 146 N HA 0.041 4.778 4.740 -0.004 0.000 0.214 146 N C -0.606 175.062 175.510 0.264 0.000 1.132 146 N CA -0.322 52.866 53.050 0.230 0.000 0.856 146 N CB 0.390 38.973 38.487 0.160 0.000 1.020 146 N HN 0.139 nan 8.380 nan 0.000 0.509 147 F N 2.856 122.923 119.950 0.195 0.000 2.571 147 F HA 0.034 4.559 4.527 -0.004 0.000 0.390 147 F C 0.500 176.369 175.800 0.115 0.000 1.043 147 F CA -0.098 58.009 58.000 0.178 0.000 1.164 147 F CB 0.210 39.284 39.000 0.124 0.000 1.049 147 F HN -0.033 nan 8.300 nan 0.000 0.552 148 S N 6.054 121.687 115.700 -0.113 0.000 2.570 148 S HA 0.613 5.081 4.470 -0.004 0.000 0.270 148 S C -1.204 173.304 174.600 -0.154 0.000 1.149 148 S CA -1.242 56.944 58.200 -0.023 0.000 0.837 148 S CB 1.299 64.533 63.200 0.057 0.000 1.124 148 S HN 0.622 nan 8.310 nan 0.000 0.465 149 L N 2.650 123.812 121.223 -0.101 0.000 2.319 149 L HA 0.491 4.829 4.340 -0.004 0.000 0.280 149 L C -1.769 175.107 176.870 0.011 0.000 1.099 149 L CA -1.629 53.161 54.840 -0.084 0.000 0.828 149 L CB 0.538 42.514 42.059 -0.138 0.000 1.150 149 L HN 0.593 nan 8.230 nan 0.000 0.442 150 P HA 0.165 nan 4.420 nan 0.000 0.293 150 P C 0.105 177.363 177.300 -0.069 0.000 1.304 150 P CA -0.519 62.548 63.100 -0.055 0.000 0.767 150 P CB 0.901 32.482 31.700 -0.199 0.000 1.247 151 E N -0.396 119.746 120.200 -0.097 0.000 2.204 151 E HA -0.201 4.146 4.350 -0.004 0.000 0.195 151 E C 1.590 178.152 176.600 -0.064 0.000 0.990 151 E CA 1.163 57.520 56.400 -0.073 0.000 0.821 151 E CB -0.112 29.549 29.700 -0.066 0.000 0.750 151 E HN 0.471 nan 8.360 nan 0.000 0.477 152 E N 0.851 120.995 120.200 -0.093 0.000 2.097 152 E HA -0.206 4.142 4.350 -0.004 0.000 0.196 152 E C 1.332 177.968 176.600 0.060 0.000 1.000 152 E CA 1.770 58.157 56.400 -0.021 0.000 0.804 152 E CB -0.019 29.662 29.700 -0.033 0.000 0.740 152 E HN 0.315 nan 8.360 nan 0.000 0.454 153 D N -1.216 119.232 120.400 0.080 0.000 2.154 153 D HA -0.092 4.546 4.640 -0.004 0.000 0.211 153 D C 2.049 178.266 176.300 -0.139 0.000 0.977 153 D CA 1.891 55.922 54.000 0.053 0.000 0.869 153 D CB -0.415 40.458 40.800 0.122 0.000 1.022 153 D HN 0.253 nan 8.370 nan 0.000 0.461 154 T N -1.141 113.309 114.554 -0.173 0.000 2.867 154 T HA -0.066 4.282 4.350 -0.004 0.000 0.268 154 T C 1.615 176.260 174.700 -0.091 0.000 1.057 154 T CA 0.928 62.906 62.100 -0.205 0.000 1.136 154 T CB -0.058 68.757 68.868 -0.088 0.000 0.874 154 T HN -0.016 nan 8.240 nan 0.000 0.466 155 K N -0.011 120.357 120.400 -0.055 0.000 2.335 155 K HA 0.358 4.676 4.320 -0.004 0.000 0.195 155 K C 1.916 178.506 176.600 -0.018 0.000 1.058 155 K CA 0.255 56.526 56.287 -0.027 0.000 0.988 155 K CB 0.239 32.727 32.500 -0.021 0.000 0.880 155 K HN 0.367 nan 8.250 nan 0.000 0.513 156 L N -0.046 121.168 121.223 -0.015 0.000 2.630 156 L HA 0.111 4.449 4.340 -0.004 0.000 0.180 156 L C 2.087 178.964 176.870 0.012 0.000 1.221 156 L CA 0.260 55.103 54.840 0.004 0.000 0.853 156 L CB -0.475 41.593 42.059 0.015 0.000 1.172 156 L HN -0.152 nan 8.230 nan 0.000 0.508 157 K N 0.763 121.183 120.400 0.033 0.000 2.001 157 K HA -0.049 4.269 4.320 -0.004 0.000 0.208 157 K C 2.073 178.682 176.600 0.015 0.000 1.048 157 K CA 1.458 57.784 56.287 0.066 0.000 0.932 157 K CB -0.172 32.429 32.500 0.168 0.000 0.715 157 K HN 0.139 nan 8.250 nan 0.000 0.437 158 I N 0.898 121.428 120.570 -0.067 0.000 2.179 158 I HA -0.202 3.965 4.170 -0.004 0.000 0.242 158 I C -1.045 175.026 176.117 -0.077 0.000 1.088 158 I CA 1.138 62.329 61.300 -0.183 0.000 1.357 158 I CB -0.843 36.883 38.000 -0.456 0.000 1.051 158 I HN 0.083 nan 8.210 nan 0.000 0.409 159 P HA -0.162 nan 4.420 nan 0.000 0.218 159 P C 1.898 179.221 177.300 0.039 0.000 1.148 159 P CA 1.414 64.553 63.100 0.065 0.000 0.822 159 P CB 0.052 31.770 31.700 0.030 0.000 0.784 160 L N -1.579 119.645 121.223 0.000 0.000 2.109 160 L HA -0.100 4.238 4.340 -0.004 0.000 0.207 160 L C 2.332 179.161 176.870 -0.069 0.000 1.086 160 L CA 1.142 55.974 54.840 -0.014 0.000 0.760 160 L CB -0.586 41.474 42.059 0.001 0.000 0.910 160 L HN -0.058 nan 8.230 nan 0.000 0.437 161 I N -1.059 119.453 120.570 -0.096 0.000 2.179 161 I HA -0.325 3.842 4.170 -0.004 0.000 0.242 161 I C 2.605 178.606 176.117 -0.193 0.000 1.088 161 I CA 1.066 62.255 61.300 -0.184 0.000 1.357 161 I CB -0.531 37.366 38.000 -0.172 0.000 1.051 161 I HN 0.319 nan 8.210 nan 0.000 0.409 162 H N 1.053 120.068 119.070 -0.092 0.000 2.352 162 H HA -0.109 4.445 4.556 -0.004 0.000 0.299 162 H C 2.476 177.752 175.328 -0.086 0.000 1.097 162 H CA 1.450 57.450 56.048 -0.079 0.000 1.311 162 H CB -0.163 29.567 29.762 -0.053 0.000 1.377 162 H HN 0.310 nan 8.280 nan 0.000 0.504 163 R N 0.210 120.733 120.500 0.038 0.000 2.075 163 R HA -0.042 4.295 4.340 -0.004 0.000 0.232 163 R C 2.599 178.866 176.300 -0.056 0.000 1.126 163 R CA 0.983 57.082 56.100 -0.001 0.000 0.963 163 R CB -0.190 30.113 30.300 0.005 0.000 0.858 163 R HN 0.215 nan 8.270 nan 0.000 0.435 164 A N 1.482 124.191 122.820 -0.185 0.000 1.883 164 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 164 A C 2.179 179.596 177.584 -0.278 0.000 1.186 164 A CA 1.295 53.073 52.037 -0.432 0.000 0.624 164 A CB -0.685 17.668 19.000 -1.078 0.000 0.822 164 A HN 0.175 nan 8.150 nan 0.000 0.444 165 L N -1.090 120.008 121.223 -0.209 0.000 2.012 165 L HA -0.294 4.043 4.340 -0.004 0.000 0.210 165 L C 2.899 179.759 176.870 -0.017 0.000 1.073 165 L CA 1.970 56.758 54.840 -0.086 0.000 0.748 165 L CB -0.895 41.134 42.059 -0.050 0.000 0.891 165 L HN 0.510 nan 8.230 nan 0.000 0.431 166 Q N -0.110 119.690 119.800 -0.001 0.000 2.124 166 Q HA -0.173 4.164 4.340 -0.004 0.000 0.202 166 Q C 2.293 178.311 176.000 0.029 0.000 0.977 166 Q CA 1.280 57.093 55.803 0.017 0.000 0.850 166 Q CB -0.102 28.646 28.738 0.016 0.000 0.901 166 Q HN 0.512 nan 8.270 nan 0.000 0.429 167 L N -0.106 121.141 121.223 0.039 0.000 2.313 167 L HA 0.080 4.418 4.340 -0.004 0.000 0.214 167 L C 0.791 177.719 176.870 0.098 0.000 1.119 167 L CA -0.387 54.498 54.840 0.075 0.000 0.809 167 L CB -0.107 42.017 42.059 0.107 0.000 0.933 167 L HN 0.036 nan 8.230 nan 0.000 0.449 168 A N -0.351 122.526 122.820 0.096 0.000 2.363 168 A HA 0.112 4.430 4.320 -0.004 0.000 0.270 168 A C 0.975 178.602 177.584 0.071 0.000 1.121 168 A CA -0.226 51.879 52.037 0.114 0.000 0.800 168 A CB 0.890 19.968 19.000 0.130 0.000 1.052 168 A HN 0.278 nan 8.150 nan 0.000 0.493 169 Q N 1.383 121.223 119.800 0.067 0.000 2.123 169 Q HA -0.002 4.336 4.340 -0.004 0.000 0.196 169 Q C 0.442 176.467 176.000 0.042 0.000 0.958 169 Q CA 0.628 56.459 55.803 0.047 0.000 0.841 169 Q CB 0.067 28.830 28.738 0.040 0.000 0.915 169 Q HN 0.811 nan 8.270 nan 0.000 0.455 170 R N 1.797 122.326 120.500 0.049 0.000 2.590 170 R HA 0.164 4.501 4.340 -0.004 0.000 0.274 170 R C -2.344 173.977 176.300 0.034 0.000 1.061 170 R CA -1.609 54.514 56.100 0.038 0.000 1.081 170 R CB -0.097 30.228 30.300 0.042 0.000 0.984 170 R HN 0.126 nan 8.270 nan 0.000 0.448 171 P HA -0.007 nan 4.420 nan 0.000 0.267 171 P C -0.751 176.544 177.300 -0.007 0.000 1.205 171 P CA 0.003 63.102 63.100 -0.002 0.000 0.765 171 P CB 0.565 32.255 31.700 -0.017 0.000 0.828 172 V N 3.424 123.335 119.914 -0.005 0.000 2.481 172 V HA 0.260 4.377 4.120 -0.004 0.000 0.286 172 V C 0.532 176.599 176.094 -0.044 0.000 1.042 172 V CA -0.161 62.137 62.300 -0.003 0.000 0.928 172 V CB 1.472 33.301 31.823 0.011 0.000 0.986 172 V HN 0.467 nan 8.190 nan 0.000 0.462 173 S N 5.311 120.971 115.700 -0.066 0.000 2.462 173 S HA 0.655 5.122 4.470 -0.004 0.000 0.294 173 S C -0.385 174.249 174.600 0.057 0.000 1.144 173 S CA -0.488 57.684 58.200 -0.046 0.000 1.088 173 S CB 0.794 63.808 63.200 -0.311 0.000 1.009 173 S HN 0.486 nan 8.310 nan 0.000 0.484 174 L N 3.480 124.734 121.223 0.053 0.000 2.325 174 L HA 0.616 4.954 4.340 -0.004 0.000 0.279 174 L C -0.709 176.374 176.870 0.354 0.000 1.054 174 L CA -0.882 53.942 54.840 -0.027 0.000 0.804 174 L CB 1.100 42.709 42.059 -0.749 0.000 1.200 174 L HN 0.408 nan 8.230 nan 0.000 0.436 175 L N 3.025 124.529 121.223 0.469 0.000 2.381 175 L HA 0.804 5.142 4.340 -0.004 0.000 0.274 175 L C -0.526 176.623 176.870 0.466 0.000 0.988 175 L CA -0.160 54.961 54.840 0.469 0.000 0.824 175 L CB 1.629 43.922 42.059 0.391 0.000 1.263 175 L HN 0.651 nan 8.230 nan 0.000 0.410 176 A N 3.175 126.136 122.820 0.235 0.000 2.324 176 A HA 0.924 5.242 4.320 -0.004 0.000 0.330 176 A C -0.767 176.785 177.584 -0.054 0.000 1.165 176 A CA -0.427 51.586 52.037 -0.039 0.000 0.813 176 A CB 1.098 19.724 19.000 -0.623 0.000 1.197 176 A HN 0.718 nan 8.150 nan 0.000 0.484 177 S N 2.728 118.434 115.700 0.010 0.000 2.575 177 S HA 0.706 5.174 4.470 -0.004 0.000 0.278 177 S C -3.105 171.575 174.600 0.133 0.000 1.139 177 S CA -0.914 57.312 58.200 0.044 0.000 0.954 177 S CB 2.216 65.453 63.200 0.063 0.000 1.054 177 S HN 0.632 nan 8.310 nan 0.000 0.483 178 P HA 0.330 nan 4.420 nan 0.000 0.290 178 P C 0.023 177.499 177.300 0.293 0.000 1.275 178 P CA -0.695 62.526 63.100 0.202 0.000 0.841 178 P CB 1.206 33.001 31.700 0.159 0.000 1.042 179 W N 0.555 121.886 121.300 0.052 0.000 2.726 179 W HA 0.049 4.707 4.660 -0.003 0.000 0.285 179 W C 0.752 177.267 176.519 -0.007 0.000 1.110 179 W CA 0.692 58.080 57.345 0.071 0.000 1.579 179 W CB 0.219 29.767 29.460 0.147 0.000 1.118 179 W HN 0.234 nan 8.180 nan 0.000 0.556 180 T N 0.215 114.865 114.554 0.159 0.000 2.907 180 T HA 0.335 4.683 4.350 -0.004 0.000 0.292 180 T C -0.036 174.461 174.700 -0.339 0.000 1.043 180 T CA -0.430 61.599 62.100 -0.119 0.000 1.003 180 T CB 1.546 70.348 68.868 -0.110 0.000 1.084 180 T HN -0.036 nan 8.240 nan 0.000 0.483 181 S N 3.666 118.876 115.700 -0.816 0.000 2.645 181 S HA 0.600 5.068 4.470 -0.004 0.000 0.266 181 S C -2.702 171.451 174.600 -0.745 0.000 1.258 181 S CA -1.172 56.239 58.200 -1.316 0.000 0.990 181 S CB 0.241 62.287 63.200 -1.923 0.000 0.967 181 S HN 0.535 nan 8.310 nan 0.000 0.556 182 P HA 0.029 nan 4.420 nan 0.000 0.264 182 P C 1.162 178.042 177.300 -0.701 0.000 1.179 182 P CA 0.292 63.010 63.100 -0.637 0.000 0.763 182 P CB 0.231 31.348 31.700 -0.971 0.000 0.806 183 T N -0.619 113.700 114.554 -0.391 0.000 2.929 183 T HA -0.140 4.207 4.350 -0.004 0.000 0.271 183 T C 1.253 175.830 174.700 -0.204 0.000 1.085 183 T CA 0.705 62.653 62.100 -0.253 0.000 1.125 183 T CB -0.699 68.113 68.868 -0.093 0.000 0.874 183 T HN 0.572 nan 8.240 nan 0.000 0.494 184 W N 1.040 122.276 121.300 -0.106 0.000 3.077 184 W HA 0.355 5.013 4.660 -0.004 0.000 0.245 184 W C 0.762 177.264 176.519 -0.029 0.000 1.316 184 W CA -0.464 56.842 57.345 -0.065 0.000 1.537 184 W CB -0.836 28.580 29.460 -0.073 0.000 1.131 184 W HN 0.258 nan 8.180 nan 0.000 0.695 185 L N 0.836 121.764 121.223 -0.490 0.000 2.592 185 L HA 0.199 4.537 4.340 -0.004 0.000 0.227 185 L C 0.646 177.275 176.870 -0.402 0.000 1.127 185 L CA 0.646 55.273 54.840 -0.356 0.000 0.884 185 L CB -0.281 41.395 42.059 -0.639 0.000 1.065 185 L HN -0.262 nan 8.230 nan 0.000 0.457 186 K N -0.444 119.737 120.400 -0.365 0.000 2.207 186 K HA 0.232 4.550 4.320 -0.004 0.000 0.255 186 K C 1.161 177.600 176.600 -0.269 0.000 0.941 186 K CA -0.072 55.996 56.287 -0.366 0.000 0.825 186 K CB 1.950 34.237 32.500 -0.355 0.000 1.119 186 K HN -0.079 nan 8.250 nan 0.000 0.430 187 T N -1.445 112.947 114.554 -0.270 0.000 2.803 187 T HA -0.177 4.170 4.350 -0.004 0.000 0.269 187 T C 1.219 175.835 174.700 -0.140 0.000 1.052 187 T CA 1.579 63.557 62.100 -0.202 0.000 1.136 187 T CB -0.209 68.546 68.868 -0.188 0.000 0.864 187 T HN 0.670 nan 8.240 nan 0.000 0.467 188 N N 1.356 119.971 118.700 -0.141 0.000 2.299 188 N HA 0.154 4.892 4.740 -0.004 0.000 0.187 188 N C 1.550 177.013 175.510 -0.078 0.000 1.099 188 N CA 0.669 53.661 53.050 -0.098 0.000 0.867 188 N CB -0.546 37.884 38.487 -0.094 0.000 0.974 188 N HN 0.645 nan 8.380 nan 0.000 0.477 189 G N 0.021 108.765 108.800 -0.093 0.000 2.283 189 G HA2 -0.046 3.911 3.960 -0.004 0.000 0.280 189 G HA3 -0.046 3.911 3.960 -0.004 0.000 0.280 189 G C 0.021 174.889 174.900 -0.053 0.000 1.029 189 G CA 0.568 45.633 45.100 -0.059 0.000 0.840 189 G HN 0.908 nan 8.290 nan 0.000 0.505 190 A N -1.786 120.987 122.820 -0.079 0.000 2.587 190 A HA 0.883 5.201 4.320 -0.004 0.000 0.293 190 A C 1.158 178.698 177.584 -0.073 0.000 1.087 190 A CA 0.313 52.318 52.037 -0.053 0.000 0.692 190 A CB 1.057 20.044 19.000 -0.022 0.000 1.291 190 A HN 1.535 nan 8.150 nan 0.000 0.407 191 V N -0.667 119.221 119.914 -0.043 0.000 2.515 191 V HA 0.024 4.142 4.120 -0.004 0.000 0.250 191 V C 0.677 176.790 176.094 0.033 0.000 1.058 191 V CA 1.917 64.194 62.300 -0.038 0.000 1.064 191 V CB -1.365 30.435 31.823 -0.039 0.000 0.675 191 V HN 0.954 nan 8.190 nan 0.000 0.461 192 N N 0.455 119.202 118.700 0.080 0.000 2.813 192 N HA 0.653 5.391 4.740 -0.004 0.000 0.320 192 N C 0.404 175.936 175.510 0.038 0.000 1.315 192 N CA 0.222 53.337 53.050 0.108 0.000 0.871 192 N CB 0.714 39.311 38.487 0.184 0.000 1.241 192 N HN 0.983 nan 8.380 nan 0.000 0.602 193 G N -0.679 108.150 108.800 0.048 0.000 2.828 193 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.463 193 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.463 193 G C -0.898 173.992 174.900 -0.016 0.000 1.394 193 G CA -0.180 44.929 45.100 0.016 0.000 0.862 193 G HN 0.904 nan 8.290 nan 0.000 0.540 194 K N 0.441 120.821 120.400 -0.034 0.000 2.349 194 K HA 0.558 4.876 4.320 -0.004 0.000 0.288 194 K C 0.476 177.014 176.600 -0.103 0.000 1.058 194 K CA 0.440 56.684 56.287 -0.070 0.000 0.953 194 K CB 0.082 32.549 32.500 -0.055 0.000 0.997 194 K HN 1.906 nan 8.250 nan 0.000 0.477 195 G N 1.834 110.544 108.800 -0.150 0.000 2.443 195 G HA2 0.249 4.207 3.960 -0.004 0.000 0.303 195 G HA3 0.249 4.207 3.960 -0.004 0.000 0.303 195 G C -1.324 173.408 174.900 -0.281 0.000 1.613 195 G CA -0.524 44.460 45.100 -0.193 0.000 0.879 195 G HN 0.674 nan 8.290 nan 0.000 0.632 196 S N 0.533 116.044 115.700 -0.315 0.000 2.841 196 S HA 0.826 5.294 4.470 -0.004 0.000 0.318 196 S C 0.101 174.408 174.600 -0.488 0.000 1.127 196 S CA -0.999 56.926 58.200 -0.458 0.000 0.883 196 S CB 0.990 63.981 63.200 -0.348 0.000 1.271 196 S HN 0.778 nan 8.310 nan 0.000 0.567 197 L N 1.499 122.360 121.223 -0.603 0.000 2.485 197 L HA 0.234 4.572 4.340 -0.004 0.000 0.275 197 L C 0.740 177.373 176.870 -0.394 0.000 1.207 197 L CA -0.191 54.299 54.840 -0.584 0.000 0.855 197 L CB 0.141 41.706 42.059 -0.823 0.000 1.114 197 L HN 0.668 nan 8.230 nan 0.000 0.485 198 K N 1.569 121.652 120.400 -0.528 0.000 2.286 198 K HA 0.303 4.620 4.320 -0.004 0.000 0.256 198 K C 0.858 177.263 176.600 -0.324 0.000 0.999 198 K CA 0.536 56.456 56.287 -0.611 0.000 0.908 198 K CB 0.279 32.026 32.500 -1.256 0.000 0.981 198 K HN 0.820 nan 8.250 nan 0.000 0.500 199 G N 0.728 109.437 108.800 -0.152 0.000 2.574 199 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.286 199 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.286 199 G C -0.861 174.088 174.900 0.082 0.000 1.212 199 G CA 0.509 45.664 45.100 0.091 0.000 0.979 199 G HN 0.737 nan 8.290 nan 0.000 0.557 200 Q N -0.941 118.880 119.800 0.034 0.000 2.456 200 Q HA 0.656 4.994 4.340 -0.004 0.000 0.284 200 Q C -3.213 172.360 176.000 -0.712 0.000 1.061 200 Q CA -2.130 53.490 55.803 -0.305 0.000 0.799 200 Q CB 2.478 31.108 28.738 -0.180 0.000 1.445 200 Q HN 0.410 nan 8.270 nan 0.000 0.411 201 P HA -0.016 nan 4.420 nan 0.000 0.266 201 P C 0.619 177.846 177.300 -0.121 0.000 1.186 201 P CA 2.210 65.048 63.100 -0.436 0.000 0.767 201 P CB 0.276 31.942 31.700 -0.056 0.000 0.820 202 G N 0.838 109.668 108.800 0.050 0.000 2.199 202 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.254 202 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.254 202 G C 0.096 175.055 174.900 0.097 0.000 0.982 202 G CA 0.436 45.575 45.100 0.066 0.000 0.632 202 G HN 0.736 nan 8.290 nan 0.000 0.529 203 D N -0.496 119.998 120.400 0.157 0.000 2.487 203 D HA 0.514 5.152 4.640 -0.004 0.000 0.262 203 D C 1.697 178.118 176.300 0.203 0.000 1.130 203 D CA -0.609 53.493 54.000 0.169 0.000 1.038 203 D CB 0.361 41.278 40.800 0.195 0.000 1.142 203 D HN 0.219 nan 8.370 nan 0.000 0.575 204 I N -0.620 119.983 120.570 0.055 0.000 2.264 204 I HA -0.307 3.861 4.170 -0.004 0.000 0.248 204 I C 1.482 177.662 176.117 0.105 0.000 1.111 204 I CA 1.242 62.506 61.300 -0.060 0.000 1.382 204 I CB -0.064 37.690 38.000 -0.410 0.000 1.060 204 I HN 0.337 nan 8.210 nan 0.000 0.418 205 Y N -0.171 120.289 120.300 0.267 0.000 2.242 205 Y HA -0.237 4.310 4.550 -0.004 0.000 0.291 205 Y C 2.495 178.509 175.900 0.190 0.000 1.137 205 Y CA 1.791 60.060 58.100 0.282 0.000 1.181 205 Y CB -0.697 37.847 38.460 0.139 0.000 0.989 205 Y HN 0.257 nan 8.280 nan 0.000 0.527 206 H N -0.280 119.034 119.070 0.407 0.000 2.395 206 H HA -0.142 4.412 4.556 -0.003 0.000 0.299 206 H C 2.183 177.788 175.328 0.462 0.000 1.070 206 H CA 1.704 58.007 56.048 0.426 0.000 1.356 206 H CB -0.168 29.838 29.762 0.406 0.000 1.401 206 H HN 0.504 nan 8.280 nan 0.000 0.524 207 Q N -0.359 119.701 119.800 0.433 0.000 2.119 207 Q HA -0.101 4.237 4.340 -0.004 0.000 0.201 207 Q C 1.697 177.892 176.000 0.325 0.000 0.972 207 Q CA 1.857 57.846 55.803 0.310 0.000 0.847 207 Q CB -0.378 28.478 28.738 0.195 0.000 0.903 207 Q HN 0.195 nan 8.270 nan 0.000 0.433 208 T N 0.556 115.338 114.554 0.380 0.000 2.708 208 T HA -0.196 4.152 4.350 -0.004 0.000 0.266 208 T C 1.071 176.050 174.700 0.465 0.000 1.037 208 T CA 1.346 63.699 62.100 0.422 0.000 1.146 208 T CB -0.540 68.643 68.868 0.525 0.000 0.865 208 T HN 0.501 nan 8.240 nan 0.000 0.435 209 W N 1.693 123.137 121.300 0.239 0.000 2.358 209 W HA -0.131 4.526 4.660 -0.004 0.000 0.303 209 W C 2.550 179.377 176.519 0.514 0.000 1.208 209 W CA 0.891 58.375 57.345 0.231 0.000 1.274 209 W CB -0.250 29.221 29.460 0.019 0.000 1.138 209 W HN 0.297 nan 8.180 nan 0.000 0.515 210 A N 0.964 124.046 122.820 0.438 0.000 1.940 210 A HA -0.258 4.059 4.320 -0.004 0.000 0.219 210 A C 2.057 179.727 177.584 0.144 0.000 1.176 210 A CA 1.857 53.998 52.037 0.174 0.000 0.631 210 A CB -1.084 17.962 19.000 0.077 0.000 0.814 210 A HN 0.406 nan 8.150 nan 0.000 0.446 211 R N -1.943 118.676 120.500 0.199 0.000 2.096 211 R HA -0.181 4.157 4.340 -0.004 0.000 0.235 211 R C 2.020 178.397 176.300 0.130 0.000 1.127 211 R CA 1.775 57.964 56.100 0.149 0.000 0.968 211 R CB -0.463 29.944 30.300 0.179 0.000 0.861 211 R HN 0.652 nan 8.270 nan 0.000 0.440 212 Y N 0.278 120.614 120.300 0.060 0.000 2.207 212 Y HA -0.245 4.303 4.550 -0.003 0.000 0.287 212 Y C 1.599 177.440 175.900 -0.098 0.000 1.156 212 Y CA 1.736 59.850 58.100 0.023 0.000 1.182 212 Y CB -0.276 38.261 38.460 0.128 0.000 0.979 212 Y HN -0.002 nan 8.280 nan 0.000 0.521 213 F N -0.994 118.889 119.950 -0.112 0.000 2.102 213 F HA -0.259 4.266 4.527 -0.004 0.000 0.298 213 F C 2.401 178.098 175.800 -0.172 0.000 1.105 213 F CA 1.723 59.618 58.000 -0.175 0.000 1.239 213 F CB -0.999 37.855 39.000 -0.242 0.000 0.991 213 F HN -0.126 nan 8.300 nan 0.000 0.474 214 V N 0.090 120.026 119.914 0.038 0.000 2.358 214 V HA -0.261 3.857 4.120 -0.004 0.000 0.246 214 V C 2.399 178.390 176.094 -0.172 0.000 1.047 214 V CA 1.613 63.894 62.300 -0.032 0.000 1.035 214 V CB -0.471 31.384 31.823 0.053 0.000 0.658 214 V HN 0.244 nan 8.190 nan 0.000 0.452 215 K N -0.610 119.584 120.400 -0.343 0.000 2.057 215 K HA -0.189 4.129 4.320 -0.004 0.000 0.207 215 K C 2.115 178.262 176.600 -0.754 0.000 1.049 215 K CA 1.720 57.568 56.287 -0.731 0.000 0.931 215 K CB -0.623 30.997 32.500 -1.468 0.000 0.714 215 K HN 0.489 nan 8.250 nan 0.000 0.440 216 F N 2.299 121.827 119.950 -0.703 0.000 2.091 216 F HA -0.220 4.305 4.527 -0.003 0.000 0.299 216 F C 1.998 177.671 175.800 -0.212 0.000 1.103 216 F CA 1.450 59.292 58.000 -0.263 0.000 1.228 216 F CB -0.351 38.488 39.000 -0.268 0.000 0.984 216 F HN -0.118 nan 8.300 nan 0.000 0.477 217 L N -0.201 120.795 121.223 -0.379 0.000 2.093 217 L HA -0.180 4.158 4.340 -0.004 0.000 0.208 217 L C 2.192 178.852 176.870 -0.350 0.000 1.085 217 L CA 1.162 55.685 54.840 -0.528 0.000 0.755 217 L CB -0.912 40.610 42.059 -0.895 0.000 0.904 217 L HN 0.079 nan 8.230 nan 0.000 0.435 218 D N 0.608 120.886 120.400 -0.203 0.000 2.106 218 D HA -0.205 4.433 4.640 -0.004 0.000 0.191 218 D C 2.236 178.540 176.300 0.007 0.000 0.997 218 D CA 1.755 55.785 54.000 0.050 0.000 0.834 218 D CB -0.086 40.722 40.800 0.013 0.000 0.956 218 D HN 0.323 nan 8.370 nan 0.000 0.448 219 A N -0.179 122.607 122.820 -0.057 0.000 1.898 219 A HA -0.181 4.137 4.320 -0.004 0.000 0.216 219 A C 2.103 179.722 177.584 0.058 0.000 1.181 219 A CA 1.002 53.051 52.037 0.021 0.000 0.620 219 A CB -0.977 18.063 19.000 0.066 0.000 0.819 219 A HN 0.206 nan 8.150 nan 0.000 0.442 220 Y N 0.044 120.206 120.300 -0.230 0.000 2.224 220 Y HA -0.111 4.437 4.550 -0.004 0.000 0.289 220 Y C 2.883 178.806 175.900 0.038 0.000 1.146 220 Y CA 0.784 58.812 58.100 -0.121 0.000 1.182 220 Y CB -0.548 37.804 38.460 -0.180 0.000 0.983 220 Y HN 0.334 nan 8.280 nan 0.000 0.524 221 A N -0.005 122.908 122.820 0.155 0.000 1.933 221 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 221 A C 2.051 179.684 177.584 0.081 0.000 1.175 221 A CA 1.685 53.808 52.037 0.143 0.000 0.628 221 A CB -0.605 18.516 19.000 0.202 0.000 0.814 221 A HN 0.535 nan 8.150 nan 0.000 0.444 222 E N -0.585 119.641 120.200 0.044 0.000 2.130 222 E HA -0.209 4.139 4.350 -0.004 0.000 0.196 222 E C 1.171 177.679 176.600 -0.154 0.000 0.998 222 E CA 1.335 57.696 56.400 -0.066 0.000 0.806 222 E CB -0.308 29.321 29.700 -0.119 0.000 0.738 222 E HN 0.753 nan 8.360 nan 0.000 0.459 223 H N 0.212 119.256 119.070 -0.043 0.000 2.536 223 H HA 0.113 4.667 4.556 -0.004 0.000 0.276 223 H C -0.005 175.391 175.328 0.114 0.000 1.019 223 H CA 0.289 56.334 56.048 -0.004 0.000 1.159 223 H CB 0.436 30.137 29.762 -0.102 0.000 1.373 223 H HN -0.010 nan 8.280 nan 0.000 0.584 224 K N 0.124 120.614 120.400 0.150 0.000 3.117 224 K HA -0.168 4.150 4.320 -0.004 0.000 0.269 224 K C -0.442 176.261 176.600 0.172 0.000 1.098 224 K CA 0.324 56.700 56.287 0.148 0.000 0.785 224 K CB -2.142 30.427 32.500 0.114 0.000 1.242 224 K HN 0.390 nan 8.250 nan 0.000 0.491 225 L N 0.895 122.181 121.223 0.104 0.000 2.341 225 L HA 0.347 4.685 4.340 -0.004 0.000 0.278 225 L C 0.663 177.565 176.870 0.054 0.000 1.005 225 L CA -0.628 54.214 54.840 0.004 0.000 0.818 225 L CB 1.831 43.856 42.059 -0.057 0.000 1.259 225 L HN 0.227 nan 8.230 nan 0.000 0.418 226 Q N 2.151 121.931 119.800 -0.032 0.000 2.387 226 Q HA 0.571 4.909 4.340 -0.004 0.000 0.273 226 Q C -1.783 174.145 176.000 -0.119 0.000 1.089 226 Q CA -0.706 55.123 55.803 0.044 0.000 0.824 226 Q CB 2.382 31.169 28.738 0.082 0.000 1.367 226 Q HN 0.357 nan 8.270 nan 0.000 0.443 227 F N 1.456 121.446 119.950 0.067 0.000 2.443 227 F HA 0.293 4.818 4.527 -0.003 0.000 0.335 227 F C 0.463 176.318 175.800 0.093 0.000 1.104 227 F CA -0.745 57.302 58.000 0.079 0.000 1.013 227 F CB 1.040 40.064 39.000 0.041 0.000 1.136 227 F HN 0.825 nan 8.300 nan 0.000 0.470 228 W N 3.957 125.300 121.300 0.072 0.000 2.409 228 W HA 0.397 5.055 4.660 -0.003 0.000 0.299 228 W C -0.195 176.328 176.519 0.007 0.000 1.203 228 W CA 1.079 58.425 57.345 0.001 0.000 1.298 228 W CB -0.040 29.389 29.460 -0.051 0.000 1.127 228 W HN 0.446 nan 8.180 nan 0.000 0.528 229 A N 0.151 122.741 122.820 -0.384 0.000 2.612 229 A HA 0.593 4.911 4.320 -0.004 0.000 0.293 229 A C -1.261 176.170 177.584 -0.254 0.000 1.075 229 A CA -0.231 51.396 52.037 -0.683 0.000 0.680 229 A CB 0.895 18.920 19.000 -1.625 0.000 1.279 229 A HN 0.587 nan 8.150 nan 0.000 0.411 230 V N -1.199 118.569 119.914 -0.244 0.000 2.914 230 V HA 0.953 5.071 4.120 -0.004 0.000 0.314 230 V C -0.016 176.010 176.094 -0.113 0.000 1.084 230 V CA 0.058 62.288 62.300 -0.117 0.000 0.963 230 V CB 1.402 33.223 31.823 -0.004 0.000 1.025 230 V HN 1.659 nan 8.190 nan 0.000 0.432 231 T N 0.203 114.736 114.554 -0.034 0.000 2.943 231 T HA 0.724 5.072 4.350 -0.004 0.000 0.284 231 T C 1.102 175.824 174.700 0.037 0.000 1.015 231 T CA -0.054 62.021 62.100 -0.042 0.000 1.042 231 T CB 1.655 70.493 68.868 -0.051 0.000 1.055 231 T HN 1.605 nan 8.240 nan 0.000 0.500 232 A N 0.538 123.333 122.820 -0.042 0.000 2.121 232 A HA 0.320 4.638 4.320 -0.004 0.000 0.218 232 A C 0.810 178.443 177.584 0.081 0.000 1.154 232 A CA 1.233 53.247 52.037 -0.039 0.000 0.679 232 A CB -0.797 18.118 19.000 -0.142 0.000 0.795 232 A HN 1.038 nan 8.150 nan 0.000 0.458 233 E N -1.841 118.366 120.200 0.012 0.000 2.972 233 E HA 0.127 4.475 4.350 -0.004 0.000 0.311 233 E C -1.286 175.200 176.600 -0.191 0.000 1.132 233 E CA -0.333 56.067 56.400 0.000 0.000 0.912 233 E CB -0.303 29.387 29.700 -0.018 0.000 1.174 233 E HN 0.190 nan 8.360 nan 0.000 0.462 234 N N 2.991 121.485 118.700 -0.344 0.000 2.468 234 N HA 0.121 4.859 4.740 -0.004 0.000 0.265 234 N C -0.760 174.428 175.510 -0.537 0.000 1.199 234 N CA 0.596 53.268 53.050 -0.631 0.000 0.928 234 N CB 0.423 38.026 38.487 -1.474 0.000 1.059 234 N HN 0.557 nan 8.380 nan 0.000 0.467 235 E N 2.019 121.899 120.200 -0.533 0.000 2.173 235 E HA -0.199 4.149 4.350 -0.004 0.000 0.160 235 E C -1.634 174.750 176.600 -0.359 0.000 1.581 235 E CA -0.001 56.115 56.400 -0.473 0.000 0.618 235 E CB -0.499 28.966 29.700 -0.391 0.000 1.049 235 E HN 0.683 nan 8.360 nan 0.000 0.311 236 P HA -0.261 nan 4.420 nan 0.000 0.218 236 P C 1.533 178.811 177.300 -0.038 0.000 1.148 236 P CA 1.849 64.948 63.100 -0.002 0.000 0.822 236 P CB 0.053 31.878 31.700 0.208 0.000 0.784 237 S N 0.093 115.707 115.700 -0.142 0.000 2.419 237 S HA -0.088 4.380 4.470 -0.004 0.000 0.233 237 S C 2.220 176.681 174.600 -0.231 0.000 1.016 237 S CA 1.054 59.194 58.200 -0.101 0.000 0.974 237 S CB -1.341 61.792 63.200 -0.112 0.000 0.786 237 S HN 0.149 nan 8.310 nan 0.000 0.492 238 A N 1.901 124.465 122.820 -0.428 0.000 1.917 238 A HA 0.098 4.415 4.320 -0.004 0.000 0.219 238 A C 2.327 179.476 177.584 -0.725 0.000 1.182 238 A CA 1.649 53.175 52.037 -0.852 0.000 0.633 238 A CB -1.707 16.483 19.000 -1.350 0.000 0.819 238 A HN 0.743 nan 8.150 nan 0.000 0.448 239 G N -1.025 107.501 108.800 -0.456 0.000 2.848 239 G HA2 0.206 4.164 3.960 -0.004 0.000 0.208 239 G HA3 0.206 4.164 3.960 -0.004 0.000 0.208 239 G C 1.115 175.896 174.900 -0.199 0.000 1.152 239 G CA 0.387 45.308 45.100 -0.299 0.000 0.789 239 G HN 0.453 nan 8.290 nan 0.000 0.531 240 L N -0.312 120.812 121.223 -0.165 0.000 2.591 240 L HA 0.306 4.644 4.340 -0.004 0.000 0.228 240 L C 0.367 177.196 176.870 -0.069 0.000 1.133 240 L CA -0.259 54.527 54.840 -0.089 0.000 0.880 240 L CB 0.113 42.151 42.059 -0.035 0.000 1.033 240 L HN 0.110 nan 8.230 nan 0.000 0.450 241 L N 0.225 121.398 121.223 -0.083 0.000 2.272 241 L HA 0.291 4.629 4.340 -0.004 0.000 0.289 241 L C 0.531 177.412 176.870 0.018 0.000 1.032 241 L CA -0.218 54.614 54.840 -0.014 0.000 0.810 241 L CB 1.417 43.495 42.059 0.031 0.000 1.205 241 L HN -0.104 nan 8.230 nan 0.000 0.422 242 S N 4.210 119.914 115.700 0.007 0.000 2.546 242 S HA 0.380 4.847 4.470 -0.004 0.000 0.290 242 S C 1.312 175.918 174.600 0.010 0.000 1.290 242 S CA 0.485 58.685 58.200 0.000 0.000 1.069 242 S CB -0.117 63.078 63.200 -0.008 0.000 0.846 242 S HN 1.678 nan 8.310 nan 0.000 0.495 243 G N 3.267 112.068 108.800 0.001 0.000 2.166 243 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.260 243 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.260 243 G C 0.043 174.923 174.900 -0.032 0.000 0.986 243 G CA 0.453 45.542 45.100 -0.018 0.000 0.683 243 G HN 1.067 nan 8.290 nan 0.000 0.527 244 Y N 1.766 121.992 120.300 -0.124 0.000 2.916 244 Y HA 0.158 4.706 4.550 -0.004 0.000 0.344 244 Y C -0.087 175.692 175.900 -0.202 0.000 1.282 244 Y CA -0.114 57.869 58.100 -0.195 0.000 1.604 244 Y CB 0.838 39.154 38.460 -0.240 0.000 1.207 244 Y HN 0.134 nan 8.280 nan 0.000 0.561 245 P HA -0.061 nan 4.420 nan 0.000 0.233 245 P C -0.610 176.575 177.300 -0.191 0.000 1.167 245 P CA 1.057 63.931 63.100 -0.377 0.000 0.770 245 P CB -0.057 31.422 31.700 -0.368 0.000 0.837 246 F N -3.062 116.790 119.950 -0.162 0.000 2.894 246 F HA 0.654 5.180 4.527 -0.003 0.000 0.332 246 F C -0.639 175.375 175.800 0.357 0.000 1.192 246 F CA -2.062 56.013 58.000 0.124 0.000 0.980 246 F CB -0.263 38.718 39.000 -0.031 0.000 1.448 246 F HN -0.500 nan 8.300 nan 0.000 0.514 247 Q N 1.151 121.396 119.800 0.742 0.000 2.308 247 Q HA 0.383 4.721 4.340 -0.004 0.000 0.313 247 Q C -0.301 175.933 176.000 0.391 0.000 1.075 247 Q CA 0.858 56.946 55.803 0.475 0.000 0.995 247 Q CB 0.072 29.075 28.738 0.442 0.000 1.107 247 Q HN 0.874 nan 8.270 nan 0.000 0.380 248 C N 0.510 119.888 119.300 0.129 0.000 3.321 248 C HA 0.878 5.336 4.460 -0.004 0.000 0.329 248 C C -1.722 173.177 174.990 -0.152 0.000 1.394 248 C CA -1.258 57.730 59.018 -0.051 0.000 1.291 248 C CB 0.850 28.454 27.740 -0.226 0.000 1.606 248 C HN 0.778 nan 8.230 nan 0.000 0.463 249 L N 1.618 122.716 121.223 -0.208 0.000 2.661 249 L HA 0.719 5.057 4.340 -0.004 0.000 0.263 249 L C 0.045 176.735 176.870 -0.299 0.000 0.956 249 L CA 0.397 55.055 54.840 -0.304 0.000 0.918 249 L CB 1.332 43.200 42.059 -0.317 0.000 1.280 249 L HN 1.395 nan 8.230 nan 0.000 0.416 250 G N 3.353 111.908 108.800 -0.409 0.000 2.372 250 G HA2 0.569 4.526 3.960 -0.004 0.000 0.283 250 G HA3 0.569 4.526 3.960 -0.004 0.000 0.283 250 G C -1.294 173.300 174.900 -0.510 0.000 1.177 250 G CA -0.122 44.796 45.100 -0.303 0.000 0.842 250 G HN 0.365 nan 8.290 nan 0.000 0.503 251 F N 0.399 120.295 119.950 -0.089 0.000 2.561 251 F HA 0.406 4.930 4.527 -0.004 0.000 0.313 251 F C 0.919 176.789 175.800 0.117 0.000 1.126 251 F CA -0.784 57.173 58.000 -0.070 0.000 0.918 251 F CB 2.363 41.299 39.000 -0.106 0.000 1.199 251 F HN 0.642 nan 8.300 nan 0.000 0.444 252 T N -0.328 114.365 114.554 0.232 0.000 2.788 252 T HA 0.227 4.575 4.350 -0.004 0.000 0.287 252 T C -1.822 172.667 174.700 -0.352 0.000 1.007 252 T CA -1.494 60.639 62.100 0.054 0.000 1.005 252 T CB 1.240 70.118 68.868 0.017 0.000 1.012 252 T HN 0.384 nan 8.240 nan 0.000 0.530 253 P HA -0.033 nan 4.420 nan 0.000 0.219 253 P C 0.973 177.910 177.300 -0.605 0.000 1.150 253 P CA 1.001 63.187 63.100 -1.522 0.000 0.814 253 P CB 0.130 30.731 31.700 -1.832 0.000 0.787 254 E N -0.872 119.126 120.200 -0.337 0.000 2.077 254 E HA -0.198 4.150 4.350 -0.004 0.000 0.193 254 E C 2.227 178.824 176.600 -0.004 0.000 0.989 254 E CA 1.138 57.448 56.400 -0.151 0.000 0.800 254 E CB -1.200 28.439 29.700 -0.101 0.000 0.746 254 E HN 0.519 nan 8.360 nan 0.000 0.452 255 H N -0.170 118.874 119.070 -0.043 0.000 2.326 255 H HA -0.101 4.453 4.556 -0.003 0.000 0.301 255 H C 2.265 177.749 175.328 0.258 0.000 1.081 255 H CA 1.414 57.537 56.048 0.125 0.000 1.334 255 H CB 0.259 30.133 29.762 0.187 0.000 1.385 255 H HN 0.147 nan 8.280 nan 0.000 0.504 256 Q N 0.792 120.743 119.800 0.251 0.000 2.050 256 Q HA -0.219 4.118 4.340 -0.004 0.000 0.202 256 Q C 2.581 178.606 176.000 0.042 0.000 0.980 256 Q CA 1.668 57.498 55.803 0.045 0.000 0.840 256 Q CB -0.106 28.598 28.738 -0.057 0.000 0.898 256 Q HN 0.367 nan 8.270 nan 0.000 0.424 257 R N 0.113 120.588 120.500 -0.042 0.000 2.115 257 R HA -0.228 4.110 4.340 -0.004 0.000 0.239 257 R C 1.426 177.732 176.300 0.010 0.000 1.133 257 R CA 2.295 58.363 56.100 -0.053 0.000 0.935 257 R CB -0.393 29.846 30.300 -0.102 0.000 0.853 257 R HN 0.410 nan 8.270 nan 0.000 0.433 258 D N -0.369 120.074 120.400 0.071 0.000 2.149 258 D HA -0.145 4.493 4.640 -0.004 0.000 0.201 258 D C 1.647 178.034 176.300 0.146 0.000 0.972 258 D CA 0.873 54.920 54.000 0.079 0.000 0.835 258 D CB -0.407 40.425 40.800 0.054 0.000 0.966 258 D HN 0.227 nan 8.370 nan 0.000 0.476 259 F N 1.778 121.796 119.950 0.113 0.000 2.095 259 F HA -0.135 4.389 4.527 -0.004 0.000 0.298 259 F C 2.098 177.895 175.800 -0.004 0.000 1.104 259 F CA 1.047 59.135 58.000 0.147 0.000 1.232 259 F CB -0.442 38.743 39.000 0.309 0.000 0.987 259 F HN -0.150 nan 8.300 nan 0.000 0.475 260 I N 0.186 120.576 120.570 -0.299 0.000 2.202 260 I HA -0.272 3.896 4.170 -0.004 0.000 0.242 260 I C 2.732 178.677 176.117 -0.287 0.000 1.091 260 I CA 1.207 62.249 61.300 -0.431 0.000 1.368 260 I CB -1.032 36.825 38.000 -0.238 0.000 1.058 260 I HN 0.223 nan 8.210 nan 0.000 0.410 261 A N 0.971 123.735 122.820 -0.094 0.000 1.883 261 A HA -0.225 4.092 4.320 -0.004 0.000 0.217 261 A C 2.399 179.949 177.584 -0.056 0.000 1.186 261 A CA 1.854 53.897 52.037 0.009 0.000 0.624 261 A CB -0.530 18.487 19.000 0.027 0.000 0.822 261 A HN 0.365 nan 8.150 nan 0.000 0.444 262 R N -1.425 119.027 120.500 -0.081 0.000 2.105 262 R HA 0.065 4.403 4.340 -0.004 0.000 0.214 262 R C 1.073 177.310 176.300 -0.106 0.000 1.091 262 R CA 1.200 57.267 56.100 -0.055 0.000 1.007 262 R CB -0.033 30.270 30.300 0.006 0.000 0.912 262 R HN 0.531 nan 8.270 nan 0.000 0.450 263 D N -0.028 120.263 120.400 -0.182 0.000 3.161 263 D HA -0.034 4.604 4.640 -0.004 0.000 0.287 263 D C 1.722 177.759 176.300 -0.438 0.000 1.343 263 D CA 0.153 54.047 54.000 -0.176 0.000 1.070 263 D CB -0.309 40.567 40.800 0.127 0.000 1.188 263 D HN -0.068 nan 8.370 nan 0.000 0.409 264 L N 1.964 122.666 121.223 -0.869 0.000 2.027 264 L HA 0.078 4.415 4.340 -0.004 0.000 0.206 264 L C 2.180 178.608 176.870 -0.737 0.000 1.074 264 L CA 2.234 56.510 54.840 -0.939 0.000 0.745 264 L CB -1.089 40.131 42.059 -1.399 0.000 0.898 264 L HN 0.108 nan 8.230 nan 0.000 0.433 265 G N -0.264 108.037 108.800 -0.832 0.000 2.511 265 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.216 265 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.216 265 G C -0.616 173.532 174.900 -1.253 0.000 1.218 265 G CA 1.003 45.375 45.100 -1.213 0.000 0.788 265 G HN 0.377 nan 8.290 nan 0.000 0.560 266 P HA -0.025 nan 4.420 nan 0.000 0.216 266 P C 2.010 179.146 177.300 -0.272 0.000 1.150 266 P CA 1.705 64.517 63.100 -0.482 0.000 0.837 266 P CB -0.203 31.335 31.700 -0.270 0.000 0.786 267 T N -0.418 113.968 114.554 -0.279 0.000 2.777 267 T HA -0.085 4.263 4.350 -0.004 0.000 0.266 267 T C 1.759 176.385 174.700 -0.124 0.000 1.040 267 T CA 1.061 63.065 62.100 -0.161 0.000 1.141 267 T CB -0.895 67.887 68.868 -0.144 0.000 0.868 267 T HN 0.054 nan 8.240 nan 0.000 0.444 268 L N 0.777 121.886 121.223 -0.190 0.000 2.017 268 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 268 L C 3.086 179.951 176.870 -0.008 0.000 1.073 268 L CA 1.255 56.037 54.840 -0.097 0.000 0.745 268 L CB -0.705 41.255 42.059 -0.164 0.000 0.894 268 L HN 0.240 nan 8.230 nan 0.000 0.432 269 A N 0.042 122.841 122.820 -0.035 0.000 1.940 269 A HA -0.276 4.042 4.320 -0.004 0.000 0.219 269 A C 1.952 179.560 177.584 0.040 0.000 1.176 269 A CA 2.325 54.400 52.037 0.064 0.000 0.631 269 A CB -0.738 18.340 19.000 0.131 0.000 0.814 269 A HN 0.496 nan 8.150 nan 0.000 0.446 270 N N -0.575 118.124 118.700 -0.003 0.000 2.398 270 N HA 0.017 4.754 4.740 -0.004 0.000 0.188 270 N C 0.512 176.024 175.510 0.003 0.000 1.122 270 N CA 0.717 53.760 53.050 -0.012 0.000 0.866 270 N CB -0.034 38.440 38.487 -0.022 0.000 0.970 270 N HN 0.542 nan 8.380 nan 0.000 0.462 271 S N -2.259 113.464 115.700 0.038 0.000 2.745 271 S HA 0.204 4.672 4.470 -0.004 0.000 0.292 271 S C 1.346 175.966 174.600 0.034 0.000 1.133 271 S CA -0.161 58.059 58.200 0.034 0.000 0.998 271 S CB 0.767 64.026 63.200 0.098 0.000 1.087 271 S HN 0.234 nan 8.310 nan 0.000 0.551 272 T N -1.856 112.617 114.554 -0.136 0.000 3.098 272 T HA -0.033 4.314 4.350 -0.004 0.000 0.266 272 T C 0.679 175.216 174.700 -0.271 0.000 1.145 272 T CA 0.806 62.802 62.100 -0.173 0.000 1.092 272 T CB -0.760 67.925 68.868 -0.306 0.000 0.908 272 T HN 0.750 nan 8.240 nan 0.000 0.526 273 H N 0.930 120.025 119.070 0.042 0.000 2.537 273 H HA 0.168 4.722 4.556 -0.004 0.000 0.295 273 H C 1.594 176.873 175.328 -0.081 0.000 1.054 273 H CA 0.492 56.518 56.048 -0.036 0.000 1.156 273 H CB -0.445 29.314 29.762 -0.006 0.000 1.468 273 H HN 0.854 nan 8.280 nan 0.000 0.551 274 H N -0.563 118.528 119.070 0.034 0.000 2.489 274 H HA -0.035 4.519 4.556 -0.004 0.000 0.293 274 H C 1.185 176.518 175.328 0.007 0.000 1.066 274 H CA 1.078 57.135 56.048 0.014 0.000 1.305 274 H CB 0.081 29.843 29.762 -0.000 0.000 1.386 274 H HN 0.064 nan 8.280 nan 0.000 0.551 275 N N 0.847 119.298 118.700 -0.416 0.000 2.412 275 N HA 0.029 4.766 4.740 -0.004 0.000 0.184 275 N C -0.261 175.167 175.510 -0.136 0.000 1.101 275 N CA 0.202 53.114 53.050 -0.230 0.000 0.881 275 N CB 0.593 38.921 38.487 -0.265 0.000 0.969 275 N HN 0.172 nan 8.380 nan 0.000 0.459 276 V N 3.467 123.322 119.914 -0.098 0.000 2.485 276 V HA 0.003 4.121 4.120 -0.004 0.000 0.287 276 V C 0.769 176.751 176.094 -0.188 0.000 1.022 276 V CA -0.170 62.071 62.300 -0.099 0.000 1.067 276 V CB 0.249 32.059 31.823 -0.021 0.000 0.967 276 V HN 0.071 nan 8.190 nan 0.000 0.479 277 R N 3.649 123.941 120.500 -0.348 0.000 2.594 277 R HA 0.406 4.744 4.340 -0.004 0.000 0.272 277 R C -0.450 175.654 176.300 -0.327 0.000 1.074 277 R CA -0.739 55.113 56.100 -0.413 0.000 1.105 277 R CB 0.466 30.314 30.300 -0.752 0.000 1.008 277 R HN 0.549 nan 8.270 nan 0.000 0.472 278 L N 3.317 124.423 121.223 -0.194 0.000 2.313 278 L HA 0.428 4.765 4.340 -0.004 0.000 0.283 278 L C -1.053 175.736 176.870 -0.135 0.000 1.013 278 L CA -0.177 54.555 54.840 -0.181 0.000 0.816 278 L CB 1.054 43.009 42.059 -0.174 0.000 1.236 278 L HN 0.425 nan 8.230 nan 0.000 0.419 279 L N 6.138 127.262 121.223 -0.164 0.000 2.307 279 L HA 0.536 4.874 4.340 -0.004 0.000 0.284 279 L C 0.299 177.109 176.870 -0.101 0.000 1.023 279 L CA -0.674 54.093 54.840 -0.120 0.000 0.810 279 L CB 1.650 43.626 42.059 -0.139 0.000 1.231 279 L HN 0.774 nan 8.230 nan 0.000 0.423 280 M N 2.173 121.726 119.600 -0.078 0.000 2.371 280 M HA 0.482 4.959 4.480 -0.004 0.000 0.301 280 M C 0.612 176.869 176.300 -0.071 0.000 1.173 280 M CA -0.241 55.023 55.300 -0.061 0.000 1.020 280 M CB 1.582 34.163 32.600 -0.032 0.000 1.490 280 M HN 0.510 nan 8.290 nan 0.000 0.485 281 L N 0.310 121.491 121.223 -0.070 0.000 3.838 281 L HA -0.335 4.003 4.340 -0.004 0.000 0.053 281 L C 0.248 176.889 176.870 -0.383 0.000 4.244 281 L CA 2.945 57.624 54.840 -0.269 0.000 0.724 281 L CB -1.831 40.076 42.059 -0.254 0.000 3.466 281 L HN 1.186 nan 8.230 nan 0.000 0.932 282 D N 0.645 120.850 120.400 -0.326 0.000 2.737 282 D HA -0.059 4.578 4.640 -0.004 0.000 0.238 282 D C -0.433 175.346 176.300 -0.868 0.000 1.157 282 D CA 1.473 55.220 54.000 -0.422 0.000 0.694 282 D CB -0.743 39.889 40.800 -0.279 0.000 1.021 282 D HN 0.723 nan 8.370 nan 0.000 0.420 283 D N -0.772 119.151 120.400 -0.795 0.000 2.713 283 D HA 0.136 4.774 4.640 -0.004 0.000 0.306 283 D C -0.623 175.438 176.300 -0.398 0.000 1.299 283 D CA -0.459 53.101 54.000 -0.733 0.000 0.823 283 D CB 0.627 41.007 40.800 -0.699 0.000 1.353 283 D HN -0.105 nan 8.370 nan 0.000 0.447 284 Q N 0.911 120.559 119.800 -0.253 0.000 2.286 284 Q HA 0.066 4.404 4.340 -0.004 0.000 0.290 284 Q C 1.107 177.026 176.000 -0.135 0.000 1.049 284 Q CA 0.306 56.052 55.803 -0.095 0.000 0.923 284 Q CB 0.291 28.999 28.738 -0.049 0.000 1.183 284 Q HN 0.514 nan 8.270 nan 0.000 0.383 285 R N 1.878 122.336 120.500 -0.069 0.000 2.249 285 R HA -0.182 4.156 4.340 -0.004 0.000 0.230 285 R C 1.518 177.781 176.300 -0.063 0.000 1.121 285 R CA 1.477 57.539 56.100 -0.064 0.000 0.997 285 R CB -0.667 29.614 30.300 -0.030 0.000 0.867 285 R HN 0.504 nan 8.270 nan 0.000 0.465 286 L N -0.710 120.469 121.223 -0.073 0.000 2.353 286 L HA 0.020 4.358 4.340 -0.004 0.000 0.220 286 L C 1.697 178.549 176.870 -0.030 0.000 1.133 286 L CA 1.401 56.203 54.840 -0.062 0.000 0.798 286 L CB -0.446 41.561 42.059 -0.087 0.000 0.922 286 L HN 0.120 nan 8.230 nan 0.000 0.445 287 L N -0.314 120.863 121.223 -0.077 0.000 2.622 287 L HA 0.110 4.448 4.340 -0.004 0.000 0.233 287 L C 0.674 177.604 176.870 0.101 0.000 1.156 287 L CA 0.150 54.959 54.840 -0.051 0.000 0.866 287 L CB -0.335 41.447 42.059 -0.462 0.000 0.980 287 L HN 0.262 nan 8.230 nan 0.000 0.448 288 L N 0.493 121.755 121.223 0.065 0.000 2.334 288 L HA 0.294 4.632 4.340 -0.004 0.000 0.275 288 L C -1.353 175.589 176.870 0.121 0.000 1.036 288 L CA -1.567 53.343 54.840 0.118 0.000 0.807 288 L CB 1.371 43.475 42.059 0.076 0.000 1.231 288 L HN -0.228 nan 8.230 nan 0.000 0.438 289 P HA -0.077 nan 4.420 nan 0.000 0.245 289 P C 1.029 178.468 177.300 0.232 0.000 1.206 289 P CA 0.679 63.896 63.100 0.195 0.000 0.781 289 P CB 0.131 31.944 31.700 0.187 0.000 0.994 290 H N -0.413 118.755 119.070 0.163 0.000 2.321 290 H HA -0.182 4.372 4.556 -0.004 0.000 0.295 290 H C 1.458 176.898 175.328 0.186 0.000 1.102 290 H CA 2.259 58.404 56.048 0.162 0.000 1.266 290 H CB -0.793 29.062 29.762 0.155 0.000 1.363 290 H HN 0.037 nan 8.280 nan 0.000 0.492 291 W N 0.399 121.651 121.300 -0.080 0.000 2.402 291 W HA 0.000 4.659 4.660 -0.002 0.000 0.286 291 W C 2.851 179.254 176.519 -0.194 0.000 1.221 291 W CA 1.836 59.084 57.345 -0.161 0.000 1.257 291 W CB -0.810 28.604 29.460 -0.076 0.000 1.120 291 W HN 0.381 nan 8.180 nan 0.000 0.551 292 A N 0.165 123.031 122.820 0.076 0.000 1.877 292 A HA -0.216 4.101 4.320 -0.004 0.000 0.216 292 A C 1.948 179.368 177.584 -0.274 0.000 1.186 292 A CA 1.951 53.903 52.037 -0.141 0.000 0.620 292 A CB -0.639 18.333 19.000 -0.047 0.000 0.822 292 A HN 0.278 nan 8.150 nan 0.000 0.443 293 K N -0.452 119.944 120.400 -0.007 0.000 2.009 293 K HA -0.097 4.221 4.320 -0.004 0.000 0.210 293 K C 1.894 178.426 176.600 -0.113 0.000 1.049 293 K CA 1.571 57.901 56.287 0.071 0.000 0.929 293 K CB -0.474 32.089 32.500 0.104 0.000 0.714 293 K HN 0.281 nan 8.250 nan 0.000 0.440 294 V N 0.903 120.654 119.914 -0.272 0.000 2.255 294 V HA -0.249 3.869 4.120 -0.004 0.000 0.247 294 V C 2.253 178.209 176.094 -0.231 0.000 1.051 294 V CA 1.717 63.835 62.300 -0.304 0.000 1.018 294 V CB -0.407 31.113 31.823 -0.504 0.000 0.641 294 V HN 0.109 nan 8.190 nan 0.000 0.445 295 V N -0.343 119.426 119.914 -0.242 0.000 2.283 295 V HA -0.146 3.972 4.120 -0.004 0.000 0.243 295 V C 2.126 178.100 176.094 -0.200 0.000 1.039 295 V CA 1.761 63.943 62.300 -0.197 0.000 1.016 295 V CB -0.487 31.241 31.823 -0.158 0.000 0.650 295 V HN 0.437 nan 8.190 nan 0.000 0.449 296 L N 0.689 121.724 121.223 -0.313 0.000 2.492 296 L HA -0.035 4.303 4.340 -0.004 0.000 0.223 296 L C 2.432 179.208 176.870 -0.157 0.000 1.132 296 L CA 1.341 55.959 54.840 -0.370 0.000 0.850 296 L CB -0.884 40.652 42.059 -0.872 0.000 0.966 296 L HN 0.535 nan 8.230 nan 0.000 0.454 297 T N -4.631 109.883 114.554 -0.066 0.000 3.088 297 T HA -0.061 4.287 4.350 -0.004 0.000 0.259 297 T C 0.781 175.473 174.700 -0.013 0.000 1.122 297 T CA -0.110 62.011 62.100 0.034 0.000 1.095 297 T CB -0.206 68.707 68.868 0.075 0.000 0.930 297 T HN 0.065 nan 8.240 nan 0.000 0.508 298 D N 2.725 123.095 120.400 -0.050 0.000 2.336 298 D HA 0.216 4.854 4.640 -0.004 0.000 0.249 298 D C -1.711 174.560 176.300 -0.049 0.000 1.213 298 D CA -2.479 51.493 54.000 -0.046 0.000 0.870 298 D CB 1.782 42.550 40.800 -0.054 0.000 1.076 298 D HN 0.003 nan 8.370 nan 0.000 0.483 299 P HA -0.140 nan 4.420 nan 0.000 0.216 299 P C 1.029 178.282 177.300 -0.079 0.000 1.150 299 P CA 0.916 63.983 63.100 -0.055 0.000 0.843 299 P CB 0.453 32.127 31.700 -0.043 0.000 0.787 300 E N -0.676 119.494 120.200 -0.050 0.000 2.106 300 E HA -0.085 4.262 4.350 -0.004 0.000 0.192 300 E C 2.039 178.651 176.600 0.019 0.000 0.984 300 E CA 1.354 57.740 56.400 -0.023 0.000 0.806 300 E CB -0.781 28.933 29.700 0.024 0.000 0.750 300 E HN 0.188 nan 8.360 nan 0.000 0.458 301 A N 1.296 124.119 122.820 0.006 0.000 1.898 301 A HA 0.080 4.398 4.320 -0.004 0.000 0.214 301 A C 2.392 179.957 177.584 -0.032 0.000 1.183 301 A CA 1.500 53.553 52.037 0.027 0.000 0.622 301 A CB -0.438 18.543 19.000 -0.032 0.000 0.824 301 A HN 0.237 nan 8.150 nan 0.000 0.444 302 A N 1.147 123.911 122.820 -0.094 0.000 1.972 302 A HA -0.187 4.131 4.320 -0.004 0.000 0.219 302 A C 2.042 179.536 177.584 -0.151 0.000 1.169 302 A CA 1.948 53.913 52.037 -0.120 0.000 0.635 302 A CB -0.549 18.388 19.000 -0.104 0.000 0.810 302 A HN 0.721 nan 8.150 nan 0.000 0.446 303 K N -1.786 118.460 120.400 -0.257 0.000 2.362 303 K HA -0.085 4.233 4.320 -0.004 0.000 0.200 303 K C 1.096 177.411 176.600 -0.474 0.000 1.046 303 K CA 1.507 57.557 56.287 -0.395 0.000 0.952 303 K CB -0.403 31.782 32.500 -0.524 0.000 0.753 303 K HN 0.572 nan 8.250 nan 0.000 0.466 304 Y N 0.734 120.985 120.300 -0.081 0.000 2.449 304 Y HA 0.208 4.756 4.550 -0.004 0.000 0.254 304 Y C 0.194 176.035 175.900 -0.098 0.000 1.140 304 Y CA -0.848 57.193 58.100 -0.098 0.000 1.272 304 Y CB 1.100 39.475 38.460 -0.143 0.000 1.114 304 Y HN -0.204 nan 8.280 nan 0.000 0.525 305 V N 1.009 120.931 119.914 0.012 0.000 2.348 305 V HA 0.035 4.152 4.120 -0.004 0.000 0.270 305 V C 0.670 176.763 176.094 -0.001 0.000 1.037 305 V CA -0.300 61.987 62.300 -0.021 0.000 0.872 305 V CB 0.831 32.609 31.823 -0.075 0.000 1.002 305 V HN 0.331 nan 8.190 nan 0.000 0.464 306 H N 4.223 123.245 119.070 -0.080 0.000 2.415 306 H HA 0.387 4.941 4.556 -0.004 0.000 0.297 306 H C 0.825 176.131 175.328 -0.037 0.000 1.048 306 H CA 1.205 57.215 56.048 -0.062 0.000 1.365 306 H CB 0.590 30.295 29.762 -0.095 0.000 1.421 306 H HN 0.735 nan 8.280 nan 0.000 0.533 307 G N -0.826 107.877 108.800 -0.162 0.000 2.606 307 G HA2 0.467 4.425 3.960 -0.004 0.000 0.300 307 G HA3 0.467 4.425 3.960 -0.004 0.000 0.300 307 G C -1.636 173.226 174.900 -0.063 0.000 1.360 307 G CA -0.669 44.332 45.100 -0.165 0.000 0.783 307 G HN 0.147 nan 8.290 nan 0.000 0.484 308 I N 0.904 121.471 120.570 -0.005 0.000 2.436 308 I HA 0.595 4.763 4.170 -0.004 0.000 0.289 308 I C 0.392 176.549 176.117 0.067 0.000 1.010 308 I CA -0.760 60.545 61.300 0.008 0.000 1.098 308 I CB 2.101 40.108 38.000 0.011 0.000 1.266 308 I HN 0.656 nan 8.210 nan 0.000 0.434 309 A N 6.428 129.274 122.820 0.042 0.000 2.306 309 A HA 0.835 5.153 4.320 -0.004 0.000 0.314 309 A C -0.441 177.138 177.584 -0.009 0.000 1.164 309 A CA -0.484 51.616 52.037 0.105 0.000 0.822 309 A CB 1.084 20.161 19.000 0.129 0.000 1.130 309 A HN 0.627 nan 8.150 nan 0.000 0.496 310 V N 0.418 120.335 119.914 0.005 0.000 2.823 310 V HA 0.642 4.759 4.120 -0.004 0.000 0.312 310 V C -0.534 175.598 176.094 0.064 0.000 1.072 310 V CA -0.739 61.540 62.300 -0.035 0.000 0.937 310 V CB 1.245 33.044 31.823 -0.040 0.000 1.013 310 V HN 0.956 nan 8.190 nan 0.000 0.430 311 H N 2.898 121.882 119.070 -0.144 0.000 2.567 311 H HA 0.351 4.905 4.556 -0.003 0.000 0.345 311 H C -0.421 174.877 175.328 -0.049 0.000 1.169 311 H CA -0.315 55.654 56.048 -0.131 0.000 1.227 311 H CB 2.212 31.999 29.762 0.041 0.000 1.607 311 H HN 0.984 nan 8.280 nan 0.000 0.534 312 W N 2.708 123.781 121.300 -0.379 0.000 3.220 312 W HA 0.063 4.721 4.660 -0.004 0.000 0.328 312 W C -0.150 176.244 176.519 -0.208 0.000 1.205 312 W CA -0.366 56.797 57.345 -0.303 0.000 1.773 312 W CB -1.035 28.212 29.460 -0.354 0.000 1.086 312 W HN 0.652 nan 8.180 nan 0.000 0.622 313 Y N 1.562 121.996 120.300 0.224 0.000 2.352 313 Y HA -0.004 4.543 4.550 -0.004 0.000 0.292 313 Y C 1.813 177.723 175.900 0.018 0.000 1.136 313 Y CA 1.372 59.491 58.100 0.032 0.000 1.227 313 Y CB -0.223 38.341 38.460 0.173 0.000 0.991 313 Y HN -0.181 nan 8.280 nan 0.000 0.545 314 L N -0.027 121.306 121.223 0.183 0.000 3.154 314 L HA 0.168 4.506 4.340 -0.004 0.000 0.266 314 L C 0.342 177.214 176.870 0.003 0.000 1.300 314 L CA -0.193 54.740 54.840 0.155 0.000 1.028 314 L CB 0.200 42.301 42.059 0.070 0.000 1.412 314 L HN 0.042 nan 8.230 nan 0.000 0.564 315 D N 0.893 121.310 120.400 0.028 0.000 2.219 315 D HA -0.191 4.447 4.640 -0.004 0.000 0.205 315 D C 1.982 178.285 176.300 0.005 0.000 0.970 315 D CA 1.228 55.224 54.000 -0.006 0.000 0.851 315 D CB 0.075 40.875 40.800 -0.001 0.000 0.943 315 D HN 0.514 nan 8.370 nan 0.000 0.488 316 F N -0.270 119.647 119.950 -0.055 0.000 2.333 316 F HA -0.002 4.523 4.527 -0.003 0.000 0.300 316 F C 1.614 177.407 175.800 -0.012 0.000 1.083 316 F CA 0.681 58.665 58.000 -0.028 0.000 1.395 316 F CB -0.512 38.474 39.000 -0.023 0.000 1.056 316 F HN -0.118 nan 8.300 nan 0.000 0.529 317 L N 0.451 121.156 121.223 -0.863 0.000 2.592 317 L HA 0.364 4.701 4.340 -0.004 0.000 0.227 317 L C 0.713 177.398 176.870 -0.308 0.000 1.127 317 L CA 0.159 54.575 54.840 -0.708 0.000 0.884 317 L CB -0.066 41.535 42.059 -0.762 0.000 1.065 317 L HN 0.287 nan 8.230 nan 0.000 0.457 318 A N 0.814 123.509 122.820 -0.209 0.000 2.815 318 A HA 0.516 4.833 4.320 -0.004 0.000 0.318 318 A C -2.564 174.957 177.584 -0.105 0.000 1.186 318 A CA -1.198 50.761 52.037 -0.130 0.000 0.754 318 A CB 0.063 18.998 19.000 -0.109 0.000 1.151 318 A HN -0.179 nan 8.150 nan 0.000 0.452 319 P HA 0.111 nan 4.420 nan 0.000 0.264 319 P C 1.160 178.345 177.300 -0.192 0.000 1.193 319 P CA 0.668 63.700 63.100 -0.114 0.000 0.763 319 P CB 1.065 32.716 31.700 -0.081 0.000 0.810 320 A N 4.813 127.443 122.820 -0.318 0.000 1.917 320 A HA -0.247 4.071 4.320 -0.004 0.000 0.219 320 A C 2.165 179.342 177.584 -0.679 0.000 1.182 320 A CA 2.059 53.758 52.037 -0.562 0.000 0.633 320 A CB -0.980 17.474 19.000 -0.910 0.000 0.819 320 A HN 0.612 nan 8.150 nan 0.000 0.448 321 K N -0.377 119.655 120.400 -0.613 0.000 2.057 321 K HA 0.009 4.327 4.320 -0.004 0.000 0.206 321 K C 1.965 178.534 176.600 -0.052 0.000 1.050 321 K CA 1.197 57.347 56.287 -0.228 0.000 0.935 321 K CB -0.335 32.178 32.500 0.021 0.000 0.715 321 K HN 0.325 nan 8.250 nan 0.000 0.439 322 A N 0.474 123.255 122.820 -0.065 0.000 2.168 322 A HA -0.060 4.257 4.320 -0.004 0.000 0.215 322 A C 1.799 179.384 177.584 0.003 0.000 1.152 322 A CA 1.712 53.741 52.037 -0.013 0.000 0.716 322 A CB -0.437 18.551 19.000 -0.020 0.000 0.794 322 A HN 0.674 nan 8.150 nan 0.000 0.465 323 T N -3.229 111.310 114.554 -0.024 0.000 3.478 323 T HA 0.221 4.568 4.350 -0.004 0.000 0.223 323 T C 1.769 176.498 174.700 0.050 0.000 0.958 323 T CA 0.485 62.590 62.100 0.008 0.000 1.324 323 T CB -0.654 68.197 68.868 -0.028 0.000 1.262 323 T HN 0.085 nan 8.240 nan 0.000 0.379 324 L N 1.581 122.819 121.223 0.025 0.000 2.017 324 L HA 0.101 4.439 4.340 -0.004 0.000 0.208 324 L C 3.145 180.161 176.870 0.244 0.000 1.073 324 L CA 1.761 56.673 54.840 0.119 0.000 0.745 324 L CB -1.174 40.940 42.059 0.091 0.000 0.894 324 L HN 0.600 nan 8.230 nan 0.000 0.432 325 G N -0.429 108.514 108.800 0.238 0.000 2.446 325 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.217 325 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.217 325 G C 1.489 176.552 174.900 0.272 0.000 1.168 325 G CA 0.949 46.286 45.100 0.395 0.000 0.771 325 G HN 0.304 nan 8.290 nan 0.000 0.551 326 E N 0.270 120.571 120.200 0.168 0.000 2.106 326 E HA -0.041 4.307 4.350 -0.004 0.000 0.192 326 E C 2.693 179.359 176.600 0.109 0.000 0.984 326 E CA 1.456 57.923 56.400 0.112 0.000 0.806 326 E CB -0.582 29.167 29.700 0.082 0.000 0.750 326 E HN 0.314 nan 8.360 nan 0.000 0.458 327 T N -0.701 113.953 114.554 0.167 0.000 2.746 327 T HA -0.181 4.167 4.350 -0.004 0.000 0.267 327 T C 1.535 176.362 174.700 0.211 0.000 1.039 327 T CA 1.636 63.874 62.100 0.231 0.000 1.142 327 T CB -0.572 68.431 68.868 0.226 0.000 0.866 327 T HN 0.396 nan 8.240 nan 0.000 0.444 328 H N 1.201 120.331 119.070 0.101 0.000 2.353 328 H HA 0.054 4.607 4.556 -0.004 0.000 0.300 328 H C 2.471 177.757 175.328 -0.069 0.000 1.090 328 H CA 1.692 57.736 56.048 -0.008 0.000 1.327 328 H CB -0.070 29.589 29.762 -0.172 0.000 1.383 328 H HN 0.171 nan 8.280 nan 0.000 0.508 329 R N -0.108 120.331 120.500 -0.101 0.000 2.075 329 R HA -0.068 4.270 4.340 -0.004 0.000 0.232 329 R C 2.179 178.317 176.300 -0.270 0.000 1.126 329 R CA 1.476 57.473 56.100 -0.172 0.000 0.963 329 R CB -0.156 30.125 30.300 -0.032 0.000 0.858 329 R HN 0.395 nan 8.270 nan 0.000 0.435 330 L N -0.475 120.562 121.223 -0.309 0.000 2.072 330 L HA -0.039 4.298 4.340 -0.004 0.000 0.205 330 L C 0.396 176.671 176.870 -0.992 0.000 1.079 330 L CA 1.001 55.440 54.840 -0.669 0.000 0.752 330 L CB 0.068 41.629 42.059 -0.830 0.000 0.906 330 L HN 0.094 nan 8.230 nan 0.000 0.436 331 F N -0.726 119.159 119.950 -0.108 0.000 2.584 331 F HA 0.299 4.824 4.527 -0.004 0.000 0.328 331 F C -1.697 174.006 175.800 -0.162 0.000 1.407 331 F CA -1.605 56.331 58.000 -0.106 0.000 1.145 331 F CB 0.292 39.258 39.000 -0.056 0.000 1.440 331 F HN -0.151 nan 8.300 nan 0.000 0.580 332 P HA -0.063 nan 4.420 nan 0.000 0.233 332 P C 0.565 177.831 177.300 -0.057 0.000 1.167 332 P CA 1.075 63.964 63.100 -0.351 0.000 0.770 332 P CB 0.395 31.798 31.700 -0.495 0.000 0.837 333 N N -0.686 118.015 118.700 0.002 0.000 2.412 333 N HA 0.015 4.752 4.740 -0.004 0.000 0.184 333 N C 0.108 175.628 175.510 0.017 0.000 1.101 333 N CA 0.617 53.682 53.050 0.025 0.000 0.881 333 N CB -0.201 38.300 38.487 0.023 0.000 0.969 333 N HN 0.093 nan 8.380 nan 0.000 0.459 334 T N 2.733 117.310 114.554 0.038 0.000 2.753 334 T HA 0.315 4.663 4.350 -0.004 0.000 0.297 334 T C 0.539 175.246 174.700 0.011 0.000 0.981 334 T CA -0.724 61.365 62.100 -0.018 0.000 0.956 334 T CB 0.592 69.448 68.868 -0.019 0.000 0.936 334 T HN 0.088 nan 8.240 nan 0.000 0.463 335 M N 3.309 122.869 119.600 -0.067 0.000 2.248 335 M HA 0.436 4.914 4.480 -0.004 0.000 0.337 335 M C -0.886 175.465 176.300 0.084 0.000 1.121 335 M CA 0.190 55.508 55.300 0.028 0.000 1.155 335 M CB -0.227 32.371 32.600 -0.004 0.000 1.514 335 M HN 0.325 nan 8.290 nan 0.000 0.452 336 L N 3.165 124.482 121.223 0.157 0.000 2.317 336 L HA 0.721 5.059 4.340 -0.004 0.000 0.281 336 L C -1.099 175.908 176.870 0.227 0.000 1.024 336 L CA -0.304 54.637 54.840 0.168 0.000 0.810 336 L CB 1.328 43.485 42.059 0.164 0.000 1.240 336 L HN 0.814 nan 8.230 nan 0.000 0.427 337 F N 2.380 122.350 119.950 0.033 0.000 2.573 337 F HA 0.685 5.210 4.527 -0.004 0.000 0.316 337 F C -0.445 175.337 175.800 -0.029 0.000 1.148 337 F CA -0.734 57.282 58.000 0.026 0.000 0.940 337 F CB 1.420 40.481 39.000 0.102 0.000 1.214 337 F HN 0.443 nan 8.300 nan 0.000 0.448 338 A N 3.469 125.852 122.820 -0.728 0.000 2.302 338 A HA 0.477 4.795 4.320 -0.004 0.000 0.295 338 A C 0.450 177.464 177.584 -0.951 0.000 1.235 338 A CA 0.298 51.913 52.037 -0.704 0.000 0.876 338 A CB 0.050 18.620 19.000 -0.718 0.000 1.133 338 A HN 1.035 nan 8.150 nan 0.000 0.533 339 S N 1.118 116.546 115.700 -0.454 0.000 2.523 339 S HA 0.295 4.762 4.470 -0.004 0.000 0.217 339 S C 0.201 174.596 174.600 -0.340 0.000 0.996 339 S CA 0.138 58.235 58.200 -0.171 0.000 0.921 339 S CB 0.159 63.500 63.200 0.235 0.000 0.829 339 S HN 0.786 nan 8.310 nan 0.000 0.495 340 E N -0.172 119.624 120.200 -0.674 0.000 2.397 340 E HA 0.592 4.940 4.350 -0.004 0.000 0.293 340 E C -1.968 173.992 176.600 -1.066 0.000 0.930 340 E CA -0.379 55.511 56.400 -0.850 0.000 0.793 340 E CB 1.811 30.827 29.700 -1.140 0.000 1.259 340 E HN 0.375 nan 8.360 nan 0.000 0.406 341 A N 2.150 124.317 122.820 -1.088 0.000 2.574 341 A HA 0.834 5.152 4.320 -0.004 0.000 0.297 341 A C -1.133 176.027 177.584 -0.707 0.000 1.062 341 A CA -0.434 50.644 52.037 -1.597 0.000 0.686 341 A CB 0.929 18.405 19.000 -2.540 0.000 1.285 341 A HN 0.902 nan 8.150 nan 0.000 0.403 342 C N 0.090 119.276 119.300 -0.189 0.000 3.307 342 C HA 0.875 5.333 4.460 -0.004 0.000 0.333 342 C C -0.292 175.144 174.990 0.744 0.000 1.291 342 C CA -0.186 59.062 59.018 0.384 0.000 1.273 342 C CB 0.615 28.655 27.740 0.500 0.000 1.580 342 C HN 1.990 nan 8.230 nan 0.000 0.481 343 V N 0.215 120.507 119.914 0.630 0.000 2.973 343 V HA 0.957 5.075 4.120 -0.004 0.000 0.314 343 V C 1.015 177.288 176.094 0.298 0.000 1.066 343 V CA 0.559 63.161 62.300 0.503 0.000 1.021 343 V CB 0.754 32.790 31.823 0.356 0.000 1.076 343 V HN 2.930 nan 8.190 nan 0.000 0.462 344 G N 1.664 110.566 108.800 0.171 0.000 2.175 344 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.244 344 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.244 344 G C 0.886 175.833 174.900 0.077 0.000 0.982 344 G CA 1.112 46.266 45.100 0.090 0.000 0.641 344 G HN 2.010 nan 8.290 nan 0.000 0.527 345 S N -0.585 115.185 115.700 0.116 0.000 2.548 345 S HA 0.339 4.807 4.470 -0.004 0.000 0.215 345 S C 0.981 175.526 174.600 -0.092 0.000 0.976 345 S CA 0.373 58.628 58.200 0.092 0.000 0.908 345 S CB 0.364 63.684 63.200 0.201 0.000 0.781 345 S HN 0.336 nan 8.310 nan 0.000 0.519 346 K N 2.105 122.311 120.400 -0.324 0.000 2.295 346 K HA 0.180 4.497 4.320 -0.004 0.000 0.270 346 K C 0.975 177.171 176.600 -0.674 0.000 1.011 346 K CA -0.386 55.432 56.287 -0.782 0.000 0.953 346 K CB 0.254 31.739 32.500 -1.692 0.000 0.956 346 K HN 0.367 nan 8.250 nan 0.000 0.477 347 F N 0.948 120.614 119.950 -0.474 0.000 2.161 347 F HA -0.151 4.373 4.527 -0.004 0.000 0.300 347 F C 1.601 177.373 175.800 -0.046 0.000 1.089 347 F CA 0.640 58.548 58.000 -0.155 0.000 1.282 347 F CB -0.776 38.222 39.000 -0.003 0.000 1.010 347 F HN 0.696 nan 8.300 nan 0.000 0.485 348 W N 1.454 122.525 121.300 -0.382 0.000 3.047 348 W HA 0.361 5.019 4.660 -0.004 0.000 0.250 348 W C -0.042 176.432 176.519 -0.075 0.000 1.314 348 W CA -0.660 56.575 57.345 -0.184 0.000 1.540 348 W CB -1.117 28.095 29.460 -0.414 0.000 1.127 348 W HN -0.027 nan 8.180 nan 0.000 0.679 349 E N 1.878 121.881 120.200 -0.327 0.000 2.266 349 E HA 0.055 4.403 4.350 -0.004 0.000 0.277 349 E C -0.229 176.353 176.600 -0.029 0.000 1.018 349 E CA -0.742 55.562 56.400 -0.160 0.000 0.840 349 E CB 0.920 30.448 29.700 -0.288 0.000 1.082 349 E HN 0.069 nan 8.360 nan 0.000 0.395 350 Q N 1.783 121.590 119.800 0.012 0.000 2.311 350 Q HA 0.007 4.345 4.340 -0.004 0.000 0.272 350 Q C 0.238 176.242 176.000 0.007 0.000 1.012 350 Q CA -0.014 55.801 55.803 0.021 0.000 0.891 350 Q CB 0.779 29.518 28.738 0.001 0.000 1.201 350 Q HN 0.566 nan 8.270 nan 0.000 0.391 351 S N 2.405 118.135 115.700 0.049 0.000 2.351 351 S HA -0.070 4.397 4.470 -0.004 0.000 0.220 351 S C 0.346 174.968 174.600 0.036 0.000 1.035 351 S CA 0.816 59.068 58.200 0.085 0.000 1.031 351 S CB 0.273 63.576 63.200 0.171 0.000 0.928 351 S HN 0.543 nan 8.310 nan 0.000 0.433 352 V N 2.080 121.983 119.914 -0.019 0.000 2.409 352 V HA 0.428 4.546 4.120 -0.004 0.000 0.291 352 V C -0.199 175.776 176.094 -0.198 0.000 1.020 352 V CA -0.544 61.709 62.300 -0.078 0.000 0.848 352 V CB 1.505 33.286 31.823 -0.069 0.000 0.990 352 V HN 0.201 nan 8.190 nan 0.000 0.430 353 R N 4.699 125.016 120.500 -0.304 0.000 2.402 353 R HA 0.450 4.788 4.340 -0.004 0.000 0.290 353 R C -0.918 175.104 176.300 -0.462 0.000 1.321 353 R CA -0.601 55.079 56.100 -0.700 0.000 1.283 353 R CB 1.083 30.923 30.300 -0.765 0.000 1.111 353 R HN 0.622 nan 8.270 nan 0.000 0.578 354 L N 2.048 123.121 121.223 -0.250 0.000 2.654 354 L HA 0.024 4.362 4.340 -0.004 0.000 0.271 354 L C 1.297 178.257 176.870 0.150 0.000 1.169 354 L CA 0.928 55.692 54.840 -0.126 0.000 0.947 354 L CB 0.464 42.187 42.059 -0.561 0.000 1.232 354 L HN 0.960 nan 8.230 nan 0.000 0.486 355 G N 1.941 110.815 108.800 0.123 0.000 2.141 355 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.231 355 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.231 355 G C 0.349 175.386 174.900 0.229 0.000 0.984 355 G CA 0.118 45.350 45.100 0.220 0.000 0.660 355 G HN 0.653 nan 8.290 nan 0.000 0.525 356 S N -0.076 115.695 115.700 0.118 0.000 2.509 356 S HA 0.245 4.713 4.470 -0.004 0.000 0.287 356 S C 1.212 175.886 174.600 0.124 0.000 1.248 356 S CA 0.537 58.790 58.200 0.090 0.000 1.089 356 S CB -0.005 63.159 63.200 -0.061 0.000 0.900 356 S HN 0.503 nan 8.310 nan 0.000 0.496 357 W N 4.748 126.040 121.300 -0.013 0.000 2.494 357 W HA -0.075 4.582 4.660 -0.003 0.000 0.286 357 W C 1.418 177.886 176.519 -0.086 0.000 1.218 357 W CA 1.329 58.656 57.345 -0.029 0.000 1.313 357 W CB -0.501 28.941 29.460 -0.029 0.000 1.105 357 W HN 0.958 nan 8.180 nan 0.000 0.561 358 D N 0.444 120.841 120.400 -0.005 0.000 2.116 358 D HA -0.265 4.373 4.640 -0.004 0.000 0.193 358 D C 2.145 178.354 176.300 -0.152 0.000 0.998 358 D CA 2.342 56.300 54.000 -0.070 0.000 0.836 358 D CB -0.164 40.638 40.800 0.004 0.000 0.951 358 D HN 0.044 nan 8.370 nan 0.000 0.449 359 R N -0.301 120.116 120.500 -0.138 0.000 2.096 359 R HA 0.011 4.348 4.340 -0.004 0.000 0.235 359 R C 2.602 178.718 176.300 -0.307 0.000 1.127 359 R CA 1.162 57.179 56.100 -0.138 0.000 0.968 359 R CB -0.586 29.645 30.300 -0.115 0.000 0.861 359 R HN 0.293 nan 8.270 nan 0.000 0.440 360 G N 1.189 109.677 108.800 -0.521 0.000 2.446 360 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.217 360 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.217 360 G C 1.450 175.682 174.900 -1.114 0.000 1.168 360 G CA 0.920 45.465 45.100 -0.925 0.000 0.771 360 G HN 0.165 nan 8.290 nan 0.000 0.551 361 M N 0.009 119.021 119.600 -0.980 0.000 2.149 361 M HA -0.119 4.358 4.480 -0.004 0.000 0.261 361 M C 2.780 179.061 176.300 -0.032 0.000 1.064 361 M CA 1.345 56.398 55.300 -0.411 0.000 1.102 361 M CB -0.433 32.038 32.600 -0.214 0.000 1.369 361 M HN 0.318 nan 8.290 nan 0.000 0.408 362 Q N -0.463 119.357 119.800 0.034 0.000 2.061 362 Q HA -0.210 4.128 4.340 -0.004 0.000 0.204 362 Q C 1.971 178.298 176.000 0.545 0.000 0.984 362 Q CA 1.630 57.616 55.803 0.305 0.000 0.846 362 Q CB -0.281 28.681 28.738 0.374 0.000 0.902 362 Q HN 0.480 nan 8.270 nan 0.000 0.421 363 Y N 0.725 121.108 120.300 0.139 0.000 2.145 363 Y HA -0.222 4.326 4.550 -0.004 0.000 0.286 363 Y C 2.878 178.617 175.900 -0.268 0.000 1.145 363 Y CA 1.382 59.426 58.100 -0.093 0.000 1.148 363 Y CB -0.855 37.501 38.460 -0.174 0.000 0.981 363 Y HN 0.202 nan 8.280 nan 0.000 0.507 364 S N -1.260 114.514 115.700 0.123 0.000 2.387 364 S HA -0.205 4.262 4.470 -0.004 0.000 0.226 364 S C 2.013 176.678 174.600 0.109 0.000 1.026 364 S CA 1.192 59.500 58.200 0.180 0.000 0.972 364 S CB -0.976 62.549 63.200 0.542 0.000 0.814 364 S HN 0.601 nan 8.310 nan 0.000 0.477 365 H N 1.342 120.466 119.070 0.091 0.000 2.319 365 H HA -0.090 4.464 4.556 -0.004 0.000 0.299 365 H C 2.407 177.764 175.328 0.050 0.000 1.092 365 H CA 1.820 57.920 56.048 0.086 0.000 1.302 365 H CB -0.413 29.411 29.762 0.104 0.000 1.373 365 H HN 0.556 nan 8.280 nan 0.000 0.497 366 S N -0.053 115.667 115.700 0.032 0.000 2.356 366 S HA -0.106 4.361 4.470 -0.004 0.000 0.223 366 S C 2.415 176.891 174.600 -0.206 0.000 1.032 366 S CA 1.284 59.518 58.200 0.056 0.000 1.005 366 S CB -0.343 63.146 63.200 0.482 0.000 0.867 366 S HN 0.418 nan 8.310 nan 0.000 0.449 367 I N 1.240 121.419 120.570 -0.650 0.000 2.127 367 I HA -0.197 3.971 4.170 -0.004 0.000 0.241 367 I C 2.264 178.078 176.117 -0.504 0.000 1.075 367 I CA 1.479 62.212 61.300 -0.944 0.000 1.334 367 I CB -0.440 36.547 38.000 -1.687 0.000 1.040 367 I HN 0.329 nan 8.210 nan 0.000 0.405 368 I N 0.233 120.594 120.570 -0.349 0.000 2.118 368 I HA -0.340 3.828 4.170 -0.004 0.000 0.241 368 I C 2.548 178.603 176.117 -0.103 0.000 1.070 368 I CA 1.868 63.113 61.300 -0.091 0.000 1.327 368 I CB -0.674 37.359 38.000 0.054 0.000 1.034 368 I HN 0.265 nan 8.210 nan 0.000 0.405 369 T N 0.262 114.722 114.554 -0.156 0.000 2.746 369 T HA -0.151 4.197 4.350 -0.004 0.000 0.267 369 T C 1.749 176.483 174.700 0.057 0.000 1.039 369 T CA 1.341 63.406 62.100 -0.058 0.000 1.142 369 T CB -0.398 68.371 68.868 -0.165 0.000 0.866 369 T HN 0.358 nan 8.240 nan 0.000 0.444 370 N N 0.998 119.704 118.700 0.010 0.000 2.084 370 N HA -0.025 4.713 4.740 -0.004 0.000 0.190 370 N C 1.932 177.446 175.510 0.006 0.000 1.030 370 N CA 1.068 54.151 53.050 0.054 0.000 0.849 370 N CB -0.273 38.279 38.487 0.109 0.000 1.012 370 N HN 0.328 nan 8.380 nan 0.000 0.423 371 L N 1.135 122.331 121.223 -0.045 0.000 2.083 371 L HA -0.135 4.203 4.340 -0.004 0.000 0.209 371 L C 2.180 178.940 176.870 -0.183 0.000 1.083 371 L CA 0.808 55.607 54.840 -0.067 0.000 0.752 371 L CB -0.326 41.725 42.059 -0.013 0.000 0.899 371 L HN 0.174 nan 8.230 nan 0.000 0.433 372 L N -1.759 119.337 121.223 -0.212 0.000 2.465 372 L HA -0.145 4.192 4.340 -0.004 0.000 0.224 372 L C 0.581 176.946 176.870 -0.841 0.000 1.145 372 L CA 0.682 55.244 54.840 -0.463 0.000 0.834 372 L CB -0.080 41.764 42.059 -0.359 0.000 0.944 372 L HN 0.238 nan 8.230 nan 0.000 0.451 373 Y N -0.995 119.069 120.300 -0.393 0.000 2.669 373 Y HA 0.242 4.790 4.550 -0.004 0.000 0.302 373 Y C 0.385 176.053 175.900 -0.386 0.000 1.000 373 Y CA -0.768 57.053 58.100 -0.466 0.000 1.222 373 Y CB -0.394 37.973 38.460 -0.155 0.000 1.209 373 Y HN 0.154 nan 8.280 nan 0.000 0.571 374 H N -2.987 116.009 119.070 -0.123 0.000 3.642 374 H HA -0.150 4.404 4.556 -0.004 0.000 0.185 374 H C 0.092 175.411 175.328 -0.015 0.000 0.992 374 H CA 0.574 56.539 56.048 -0.138 0.000 1.216 374 H CB -1.648 27.905 29.762 -0.348 0.000 1.055 374 H HN 0.116 nan 8.280 nan 0.000 0.351 375 V N 2.898 122.854 119.914 0.069 0.000 2.572 375 V HA 0.028 4.146 4.120 -0.004 0.000 0.291 375 V C 2.076 178.196 176.094 0.043 0.000 1.039 375 V CA 0.728 63.071 62.300 0.070 0.000 1.055 375 V CB 1.495 33.342 31.823 0.040 0.000 0.969 375 V HN 0.352 nan 8.190 nan 0.000 0.482 376 V N 1.906 121.873 119.914 0.088 0.000 3.406 376 V HA 0.592 4.710 4.120 -0.004 0.000 0.263 376 V C 0.743 176.819 176.094 -0.030 0.000 1.172 376 V CA 1.082 63.431 62.300 0.081 0.000 1.140 376 V CB -0.326 31.595 31.823 0.164 0.000 0.784 376 V HN 1.010 nan 8.190 nan 0.000 0.467 377 G N -1.583 107.127 108.800 -0.149 0.000 2.523 377 G HA2 0.452 4.410 3.960 -0.004 0.000 0.291 377 G HA3 0.452 4.410 3.960 -0.004 0.000 0.291 377 G C -2.601 171.872 174.900 -0.712 0.000 1.450 377 G CA -0.527 44.283 45.100 -0.484 0.000 0.790 377 G HN 0.336 nan 8.290 nan 0.000 0.496 378 W N 0.828 121.582 121.300 -0.909 0.000 3.211 378 W HA 0.615 5.273 4.660 -0.004 0.000 0.335 378 W C -0.806 175.437 176.519 -0.460 0.000 1.113 378 W CA -0.432 56.537 57.345 -0.627 0.000 1.235 378 W CB 2.399 31.673 29.460 -0.310 0.000 1.365 378 W HN 0.565 nan 8.180 nan 0.000 0.476 379 T N 4.255 118.392 114.554 -0.696 0.000 2.815 379 T HA 0.124 4.472 4.350 -0.004 0.000 0.289 379 T C -0.662 173.622 174.700 -0.693 0.000 1.000 379 T CA -0.508 61.316 62.100 -0.461 0.000 0.958 379 T CB 1.303 70.024 68.868 -0.246 0.000 0.944 379 T HN 0.340 nan 8.240 nan 0.000 0.442 380 D N 1.272 121.462 120.400 -0.351 0.000 2.362 380 D HA 0.094 4.731 4.640 -0.004 0.000 0.238 380 D C 0.353 176.641 176.300 -0.021 0.000 1.212 380 D CA -0.338 53.537 54.000 -0.208 0.000 0.902 380 D CB 0.818 41.699 40.800 0.135 0.000 1.180 380 D HN 0.547 nan 8.370 nan 0.000 0.445 381 W N 1.793 122.973 121.300 -0.199 0.000 1.648 381 W HA 0.087 4.745 4.660 -0.003 0.000 0.636 381 W C 0.296 176.758 176.519 -0.095 0.000 1.514 381 W CA -0.744 56.524 57.345 -0.127 0.000 1.535 381 W CB 0.053 29.451 29.460 -0.102 0.000 3.325 381 W HN 0.228 nan 8.180 nan 0.000 0.781 382 N N 2.638 120.991 118.700 -0.578 0.000 2.223 382 N HA -0.135 4.602 4.740 -0.004 0.000 0.271 382 N C 0.827 176.231 175.510 -0.178 0.000 1.315 382 N CA 0.692 53.387 53.050 -0.592 0.000 0.835 382 N CB 0.704 38.683 38.487 -0.846 0.000 1.066 382 N HN 0.332 nan 8.380 nan 0.000 0.486 383 L N 1.208 122.375 121.223 -0.094 0.000 2.191 383 L HA -0.076 4.261 4.340 -0.004 0.000 0.212 383 L C 1.039 178.021 176.870 0.187 0.000 1.103 383 L CA 0.913 55.775 54.840 0.036 0.000 0.769 383 L CB -0.125 41.938 42.059 0.006 0.000 0.908 383 L HN 0.600 nan 8.230 nan 0.000 0.438 384 A N -0.752 122.100 122.820 0.053 0.000 2.589 384 A HA 0.757 5.075 4.320 -0.004 0.000 0.296 384 A C -1.213 176.359 177.584 -0.019 0.000 1.062 384 A CA -0.476 51.594 52.037 0.054 0.000 0.686 384 A CB 1.369 20.398 19.000 0.047 0.000 1.282 384 A HN -0.018 nan 8.150 nan 0.000 0.404 385 L N 0.953 122.180 121.223 0.006 0.000 2.341 385 L HA 0.507 4.845 4.340 -0.004 0.000 0.254 385 L C -0.154 176.735 176.870 0.031 0.000 1.040 385 L CA -1.252 53.596 54.840 0.012 0.000 0.837 385 L CB 2.255 44.322 42.059 0.013 0.000 1.425 385 L HN 0.969 nan 8.230 nan 0.000 0.414 386 N N -0.326 118.390 118.700 0.027 0.000 2.408 386 N HA 0.291 5.029 4.740 -0.004 0.000 0.260 386 N C -2.393 173.110 175.510 -0.012 0.000 1.242 386 N CA -1.748 51.308 53.050 0.010 0.000 0.959 386 N CB -0.037 38.446 38.487 -0.007 0.000 1.201 386 N HN 0.167 nan 8.380 nan 0.000 0.511 387 P HA -0.136 nan 4.420 nan 0.000 0.223 387 P C 0.714 177.956 177.300 -0.097 0.000 1.144 387 P CA 1.183 64.258 63.100 -0.041 0.000 0.783 387 P CB 0.141 31.830 31.700 -0.017 0.000 0.771 388 E N -0.438 119.662 120.200 -0.166 0.000 2.371 388 E HA 0.017 4.365 4.350 -0.004 0.000 0.194 388 E C 0.937 177.312 176.600 -0.374 0.000 1.012 388 E CA 0.711 56.910 56.400 -0.335 0.000 0.860 388 E CB -0.490 28.899 29.700 -0.518 0.000 0.811 388 E HN 0.143 nan 8.360 nan 0.000 0.502 389 G N -0.174 108.537 108.800 -0.148 0.000 2.130 389 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.216 389 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.216 389 G C 0.170 175.257 174.900 0.313 0.000 0.999 389 G CA 0.014 45.166 45.100 0.088 0.000 0.686 389 G HN 0.617 nan 8.290 nan 0.000 0.515 390 G N -0.690 108.190 108.800 0.134 0.000 3.243 390 G HA2 0.884 4.842 3.960 -0.004 0.000 0.248 390 G HA3 0.884 4.842 3.960 -0.004 0.000 0.248 390 G C -2.864 172.163 174.900 0.211 0.000 1.267 390 G CA -0.488 44.819 45.100 0.345 0.000 0.906 390 G HN 0.242 nan 8.290 nan 0.000 0.592 391 P HA 0.199 nan 4.420 nan 0.000 0.274 391 P C -1.129 176.291 177.300 0.201 0.000 1.246 391 P CA -0.246 62.994 63.100 0.234 0.000 0.795 391 P CB 1.417 33.207 31.700 0.150 0.000 1.006 392 N N 1.349 120.106 118.700 0.096 0.000 2.600 392 N HA 0.035 4.773 4.740 -0.004 0.000 0.272 392 N C 0.727 176.097 175.510 -0.234 0.000 1.095 392 N CA -0.544 52.325 53.050 -0.303 0.000 0.993 392 N CB 0.895 38.915 38.487 -0.778 0.000 1.603 392 N HN 0.553 nan 8.380 nan 0.000 0.526 393 W N 3.700 124.839 121.300 -0.269 0.000 2.595 393 W HA 0.129 4.786 4.660 -0.004 0.000 0.257 393 W C -0.412 175.990 176.519 -0.196 0.000 1.267 393 W CA 0.300 57.545 57.345 -0.168 0.000 1.300 393 W CB -0.456 28.937 29.460 -0.111 0.000 1.120 393 W HN 0.222 nan 8.180 nan 0.000 0.618 394 V N 2.455 121.755 119.914 -1.023 0.000 3.444 394 V HA 0.160 4.278 4.120 -0.004 0.000 0.308 394 V C 1.111 176.779 176.094 -0.710 0.000 1.371 394 V CA -0.092 61.651 62.300 -0.928 0.000 1.141 394 V CB -1.058 30.122 31.823 -1.072 0.000 1.037 394 V HN 0.123 nan 8.190 nan 0.000 0.433 395 R N 0.879 120.904 120.500 -0.791 0.000 3.641 395 R HA -0.229 4.108 4.340 -0.004 0.000 0.286 395 R C 0.624 176.132 176.300 -1.319 0.000 1.153 395 R CA 0.983 56.316 56.100 -1.279 0.000 0.775 395 R CB -2.098 27.778 30.300 -0.706 0.000 1.215 395 R HN 0.683 nan 8.270 nan 0.000 0.474 396 N N 1.111 119.202 118.700 -1.014 0.000 3.303 396 N HA 0.074 4.812 4.740 -0.004 0.000 0.304 396 N C -0.532 174.727 175.510 -0.419 0.000 1.302 396 N CA -0.161 52.512 53.050 -0.628 0.000 1.213 396 N CB 0.118 38.276 38.487 -0.548 0.000 1.481 396 N HN 0.098 nan 8.380 nan 0.000 0.546 397 F N 0.896 120.805 119.950 -0.069 0.000 2.429 397 F HA 0.195 4.720 4.527 -0.003 0.000 0.348 397 F C 1.094 177.020 175.800 0.209 0.000 1.109 397 F CA -0.706 57.352 58.000 0.095 0.000 1.232 397 F CB 0.891 39.925 39.000 0.057 0.000 1.157 397 F HN -0.041 nan 8.300 nan 0.000 0.564 398 V N -1.406 118.829 119.914 0.535 0.000 3.084 398 V HA 0.594 4.711 4.120 -0.004 0.000 0.311 398 V C -1.148 175.081 176.094 0.225 0.000 1.311 398 V CA -0.912 61.599 62.300 0.352 0.000 1.062 398 V CB 1.800 33.870 31.823 0.412 0.000 1.113 398 V HN 0.558 nan 8.190 nan 0.000 0.468 399 D N -0.022 120.480 120.400 0.170 0.000 2.332 399 D HA 0.715 5.353 4.640 -0.004 0.000 0.252 399 D C -0.718 175.634 176.300 0.087 0.000 1.050 399 D CA 0.161 54.218 54.000 0.096 0.000 0.970 399 D CB 2.039 42.875 40.800 0.060 0.000 1.141 399 D HN 0.884 nan 8.370 nan 0.000 0.485 400 S N 0.097 115.832 115.700 0.058 0.000 2.564 400 S HA 0.483 4.950 4.470 -0.004 0.000 0.274 400 S C -2.236 172.426 174.600 0.105 0.000 1.124 400 S CA -1.348 56.900 58.200 0.081 0.000 0.869 400 S CB 1.753 64.977 63.200 0.039 0.000 1.105 400 S HN 0.124 nan 8.310 nan 0.000 0.472 401 P HA 0.155 nan 4.420 nan 0.000 0.222 401 P C -0.397 177.026 177.300 0.205 0.000 1.147 401 P CA 1.021 64.250 63.100 0.216 0.000 0.790 401 P CB 0.063 31.995 31.700 0.387 0.000 0.780 402 I N -0.339 120.349 120.570 0.196 0.000 2.465 402 I HA 0.263 4.431 4.170 -0.004 0.000 0.291 402 I C -0.496 175.698 176.117 0.129 0.000 1.014 402 I CA -0.963 60.415 61.300 0.130 0.000 1.093 402 I CB 2.280 40.299 38.000 0.032 0.000 1.267 402 I HN -0.305 nan 8.210 nan 0.000 0.431 403 I N 6.810 127.478 120.570 0.164 0.000 2.389 403 I HA 0.306 4.473 4.170 -0.004 0.000 0.288 403 I C -0.094 176.108 176.117 0.142 0.000 0.999 403 I CA -0.727 60.665 61.300 0.154 0.000 1.129 403 I CB 1.766 39.871 38.000 0.174 0.000 1.288 403 I HN 0.125 nan 8.210 nan 0.000 0.444 404 V N 5.620 125.581 119.914 0.078 0.000 2.406 404 V HA 0.197 4.315 4.120 -0.004 0.000 0.272 404 V C 0.152 176.263 176.094 0.027 0.000 1.043 404 V CA -0.394 61.929 62.300 0.038 0.000 0.915 404 V CB 1.495 33.328 31.823 0.017 0.000 0.988 404 V HN 0.589 nan 8.190 nan 0.000 0.466 405 D N 4.296 124.680 120.400 -0.028 0.000 2.485 405 D HA 0.217 4.855 4.640 -0.004 0.000 0.229 405 D C 0.947 177.254 176.300 0.011 0.000 1.101 405 D CA -0.274 53.740 54.000 0.023 0.000 0.906 405 D CB 1.009 41.856 40.800 0.078 0.000 1.019 405 D HN 0.527 nan 8.370 nan 0.000 0.516 406 I N 2.631 123.214 120.570 0.022 0.000 2.264 406 I HA -0.279 3.889 4.170 -0.004 0.000 0.248 406 I C 1.883 178.014 176.117 0.023 0.000 1.111 406 I CA 1.644 62.956 61.300 0.020 0.000 1.382 406 I CB 0.150 38.162 38.000 0.019 0.000 1.060 406 I HN 0.402 nan 8.210 nan 0.000 0.418 407 T N -2.450 112.122 114.554 0.031 0.000 3.098 407 T HA -0.093 4.254 4.350 -0.004 0.000 0.266 407 T C 1.389 176.109 174.700 0.032 0.000 1.145 407 T CA 0.840 62.959 62.100 0.032 0.000 1.092 407 T CB -0.240 68.652 68.868 0.039 0.000 0.908 407 T HN 0.448 nan 8.240 nan 0.000 0.526 408 K N 0.298 120.715 120.400 0.028 0.000 2.438 408 K HA 0.144 4.462 4.320 -0.004 0.000 0.206 408 K C 0.064 176.666 176.600 0.003 0.000 1.081 408 K CA 0.141 56.440 56.287 0.021 0.000 1.053 408 K CB 0.455 32.977 32.500 0.036 0.000 0.908 408 K HN 0.158 nan 8.250 nan 0.000 0.556 409 D N 2.716 123.121 120.400 0.008 0.000 2.706 409 D HA -0.167 4.471 4.640 -0.004 0.000 0.230 409 D C -0.714 175.590 176.300 0.006 0.000 1.184 409 D CA 1.325 55.335 54.000 0.017 0.000 0.628 409 D CB -0.670 40.144 40.800 0.024 0.000 1.019 409 D HN 0.400 nan 8.370 nan 0.000 0.415 410 T N -1.309 113.215 114.554 -0.051 0.000 2.907 410 T HA 0.725 5.072 4.350 -0.004 0.000 0.292 410 T C -0.289 174.284 174.700 -0.210 0.000 1.043 410 T CA -0.913 61.085 62.100 -0.170 0.000 1.003 410 T CB 1.408 70.104 68.868 -0.287 0.000 1.084 410 T HN 0.325 nan 8.240 nan 0.000 0.483 411 F N 0.137 119.841 119.950 -0.410 0.000 2.577 411 F HA 0.812 5.337 4.527 -0.004 0.000 0.318 411 F C -1.847 173.678 175.800 -0.460 0.000 1.065 411 F CA -1.731 56.004 58.000 -0.441 0.000 0.929 411 F CB 1.309 40.174 39.000 -0.224 0.000 1.237 411 F HN 0.586 nan 8.300 nan 0.000 0.468 412 Y N 1.364 121.700 120.300 0.060 0.000 2.328 412 Y HA 0.451 4.999 4.550 -0.004 0.000 0.336 412 Y C -0.419 175.495 175.900 0.024 0.000 0.960 412 Y CA -1.149 56.949 58.100 -0.004 0.000 1.134 412 Y CB 1.913 40.389 38.460 0.026 0.000 1.166 412 Y HN 0.431 nan 8.280 nan 0.000 0.464 413 K N 4.528 124.998 120.400 0.116 0.000 2.248 413 K HA 0.271 4.589 4.320 -0.004 0.000 0.281 413 K C -0.440 176.324 176.600 0.273 0.000 1.054 413 K CA -0.600 55.704 56.287 0.029 0.000 0.903 413 K CB 1.116 33.422 32.500 -0.324 0.000 1.077 413 K HN 0.640 nan 8.250 nan 0.000 0.474 414 Q N 2.419 122.374 119.800 0.257 0.000 2.256 414 Q HA 0.116 4.454 4.340 -0.004 0.000 0.232 414 Q C -1.774 174.482 176.000 0.427 0.000 0.965 414 Q CA -2.036 53.936 55.803 0.281 0.000 0.908 414 Q CB 0.596 29.423 28.738 0.148 0.000 1.209 414 Q HN 0.251 nan 8.270 nan 0.000 0.489 415 P HA -0.207 nan 4.420 nan 0.000 0.217 415 P C 1.126 178.596 177.300 0.284 0.000 1.148 415 P CA 1.679 65.028 63.100 0.415 0.000 0.834 415 P CB 0.126 31.949 31.700 0.205 0.000 0.783 416 M N -2.996 116.639 119.600 0.059 0.000 2.159 416 M HA -0.161 4.317 4.480 -0.004 0.000 0.263 416 M C 1.955 178.350 176.300 0.158 0.000 1.063 416 M CA 1.641 56.882 55.300 -0.097 0.000 1.110 416 M CB -0.737 31.601 32.600 -0.437 0.000 1.374 416 M HN -0.082 nan 8.290 nan 0.000 0.411 417 F N 0.213 120.200 119.950 0.062 0.000 2.095 417 F HA -0.293 4.231 4.527 -0.004 0.000 0.298 417 F C 1.810 177.547 175.800 -0.105 0.000 1.104 417 F CA 1.815 59.780 58.000 -0.058 0.000 1.232 417 F CB -0.434 38.376 39.000 -0.317 0.000 0.987 417 F HN 0.034 nan 8.300 nan 0.000 0.475 418 Y N -0.825 119.679 120.300 0.340 0.000 2.263 418 Y HA -0.165 4.383 4.550 -0.004 0.000 0.292 418 Y C 2.791 178.842 175.900 0.250 0.000 1.130 418 Y CA 1.701 59.967 58.100 0.278 0.000 1.179 418 Y CB -0.978 37.728 38.460 0.410 0.000 0.998 418 Y HN 0.164 nan 8.280 nan 0.000 0.532 419 H N -0.486 118.739 119.070 0.258 0.000 2.353 419 H HA -0.168 4.386 4.556 -0.004 0.000 0.300 419 H C 2.314 177.782 175.328 0.232 0.000 1.090 419 H CA 1.725 57.880 56.048 0.180 0.000 1.327 419 H CB -0.266 29.511 29.762 0.025 0.000 1.383 419 H HN 0.329 nan 8.280 nan 0.000 0.508 420 L N 0.100 121.472 121.223 0.249 0.000 2.093 420 L HA -0.075 4.262 4.340 -0.004 0.000 0.208 420 L C 2.691 179.569 176.870 0.013 0.000 1.085 420 L CA 1.038 55.966 54.840 0.145 0.000 0.755 420 L CB -0.406 41.772 42.059 0.198 0.000 0.904 420 L HN 0.265 nan 8.230 nan 0.000 0.435 421 G N -2.040 106.664 108.800 -0.160 0.000 2.443 421 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.219 421 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.219 421 G C 1.317 176.071 174.900 -0.244 0.000 1.131 421 G CA 0.276 45.187 45.100 -0.315 0.000 0.775 421 G HN 0.455 nan 8.290 nan 0.000 0.547 422 H N -0.773 118.217 119.070 -0.135 0.000 2.518 422 H HA -0.030 4.524 4.556 -0.004 0.000 0.292 422 H C 1.830 176.942 175.328 -0.360 0.000 1.068 422 H CA 1.172 57.119 56.048 -0.169 0.000 1.275 422 H CB 0.092 29.655 29.762 -0.331 0.000 1.375 422 H HN 0.497 nan 8.280 nan 0.000 0.563 423 F N -0.309 119.547 119.950 -0.157 0.000 2.390 423 F HA -0.068 4.457 4.527 -0.003 0.000 0.281 423 F C 2.851 178.300 175.800 -0.586 0.000 1.016 423 F CA 0.655 58.400 58.000 -0.425 0.000 1.286 423 F CB -0.423 38.075 39.000 -0.838 0.000 1.134 423 F HN 0.008 nan 8.300 nan 0.000 0.597 424 S N 0.395 115.801 115.700 -0.489 0.000 2.383 424 S HA -0.206 4.261 4.470 -0.004 0.000 0.227 424 S C 1.965 176.412 174.600 -0.256 0.000 1.026 424 S CA 1.274 59.267 58.200 -0.344 0.000 0.981 424 S CB -0.567 62.589 63.200 -0.073 0.000 0.818 424 S HN 0.340 nan 8.310 nan 0.000 0.472 425 K N 0.394 120.483 120.400 -0.517 0.000 2.097 425 K HA 0.025 4.343 4.320 -0.004 0.000 0.206 425 K C 1.077 177.175 176.600 -0.837 0.000 1.049 425 K CA 1.467 57.231 56.287 -0.871 0.000 0.933 425 K CB -0.210 31.372 32.500 -1.530 0.000 0.717 425 K HN 0.557 nan 8.250 nan 0.000 0.442 426 F N -0.252 119.584 119.950 -0.190 0.000 2.704 426 F HA 0.287 4.811 4.527 -0.004 0.000 0.304 426 F C 0.325 176.119 175.800 -0.010 0.000 1.094 426 F CA -0.432 57.498 58.000 -0.117 0.000 1.275 426 F CB 0.770 39.664 39.000 -0.175 0.000 1.073 426 F HN -0.177 nan 8.300 nan 0.000 0.586 427 I N 3.248 123.888 120.570 0.116 0.000 2.621 427 I HA 0.238 4.405 4.170 -0.004 0.000 0.276 427 I C -2.412 173.775 176.117 0.117 0.000 1.118 427 I CA -1.999 59.391 61.300 0.150 0.000 1.159 427 I CB 0.472 38.641 38.000 0.282 0.000 1.357 427 I HN -0.241 nan 8.210 nan 0.000 0.513 428 P HA 0.060 nan 4.420 nan 0.000 0.274 428 P C -0.098 177.174 177.300 -0.047 0.000 1.256 428 P CA -0.336 62.737 63.100 -0.044 0.000 0.795 428 P CB 0.771 32.391 31.700 -0.134 0.000 1.038 429 E N -0.130 120.044 120.200 -0.044 0.000 2.608 429 E HA 0.094 4.442 4.350 -0.004 0.000 0.259 429 E C 1.083 177.640 176.600 -0.072 0.000 0.951 429 E CA 1.303 57.662 56.400 -0.069 0.000 0.945 429 E CB -0.731 28.914 29.700 -0.091 0.000 0.916 429 E HN 0.785 nan 8.360 nan 0.000 0.477 430 G N 2.946 111.715 108.800 -0.052 0.000 2.195 430 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.246 430 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.246 430 G C 0.237 175.116 174.900 -0.036 0.000 0.984 430 G CA 0.161 45.239 45.100 -0.037 0.000 0.633 430 G HN 0.587 nan 8.290 nan 0.000 0.525 431 S N 0.031 115.702 115.700 -0.048 0.000 2.579 431 S HA 0.469 4.937 4.470 -0.004 0.000 0.275 431 S C 0.199 174.814 174.600 0.024 0.000 1.345 431 S CA 0.378 58.562 58.200 -0.026 0.000 1.031 431 S CB 1.572 64.770 63.200 -0.003 0.000 0.892 431 S HN 0.646 nan 8.310 nan 0.000 0.529 432 Q N 1.567 121.390 119.800 0.038 0.000 2.330 432 Q HA 0.329 4.666 4.340 -0.004 0.000 0.269 432 Q C -0.509 175.544 176.000 0.089 0.000 1.022 432 Q CA -0.754 55.086 55.803 0.063 0.000 0.796 432 Q CB 1.073 29.840 28.738 0.048 0.000 1.271 432 Q HN 0.609 nan 8.270 nan 0.000 0.450 433 R N 2.906 123.483 120.500 0.128 0.000 2.489 433 R HA 0.252 4.590 4.340 -0.004 0.000 0.287 433 R C -0.491 175.974 176.300 0.276 0.000 1.053 433 R CA 0.116 56.315 56.100 0.164 0.000 1.036 433 R CB 0.349 30.724 30.300 0.126 0.000 0.966 433 R HN 0.518 nan 8.270 nan 0.000 0.432 434 V N 1.139 121.196 119.914 0.238 0.000 3.158 434 V HA 0.723 4.840 4.120 -0.004 0.000 0.315 434 V C 0.407 176.708 176.094 0.346 0.000 1.148 434 V CA -0.743 61.714 62.300 0.262 0.000 1.042 434 V CB 1.352 33.234 31.823 0.098 0.000 1.101 434 V HN 0.831 nan 8.190 nan 0.000 0.448 435 G N 0.416 109.424 108.800 0.347 0.000 2.432 435 G HA2 0.471 4.429 3.960 -0.004 0.000 0.239 435 G HA3 0.471 4.429 3.960 -0.004 0.000 0.239 435 G C -1.016 173.962 174.900 0.131 0.000 1.291 435 G CA 0.059 45.332 45.100 0.289 0.000 0.863 435 G HN 1.139 nan 8.290 nan 0.000 0.560 436 L N 3.158 124.427 121.223 0.076 0.000 2.482 436 L HA 0.556 4.893 4.340 -0.004 0.000 0.269 436 L C -0.220 176.664 176.870 0.025 0.000 0.967 436 L CA -0.807 54.060 54.840 0.045 0.000 0.851 436 L CB 2.160 44.240 42.059 0.035 0.000 1.242 436 L HN 0.624 nan 8.230 nan 0.000 0.404 437 V N 2.153 122.084 119.914 0.028 0.000 2.715 437 V HA 1.027 5.144 4.120 -0.004 0.000 0.310 437 V C 0.116 176.220 176.094 0.017 0.000 1.054 437 V CA -0.354 61.959 62.300 0.022 0.000 0.928 437 V CB 1.402 33.244 31.823 0.031 0.000 1.007 437 V HN 0.973 nan 8.190 nan 0.000 0.437 438 A N 2.897 125.727 122.820 0.016 0.000 2.306 438 A HA 0.669 4.987 4.320 -0.004 0.000 0.314 438 A C 1.125 178.722 177.584 0.022 0.000 1.164 438 A CA 0.028 52.074 52.037 0.015 0.000 0.822 438 A CB 1.359 20.369 19.000 0.016 0.000 1.130 438 A HN 1.744 nan 8.150 nan 0.000 0.496 439 S N 0.869 116.583 115.700 0.024 0.000 2.489 439 S HA 0.062 4.530 4.470 -0.004 0.000 0.228 439 S C 0.538 175.155 174.600 0.028 0.000 0.995 439 S CA 0.823 59.042 58.200 0.032 0.000 0.934 439 S CB -0.408 62.817 63.200 0.042 0.000 0.771 439 S HN 0.927 nan 8.310 nan 0.000 0.522 440 Q N -0.905 118.909 119.800 0.024 0.000 2.482 440 Q HA 0.464 4.801 4.340 -0.004 0.000 0.286 440 Q C -1.441 174.572 176.000 0.021 0.000 1.007 440 Q CA -1.127 54.690 55.803 0.022 0.000 0.801 440 Q CB 1.011 29.762 28.738 0.021 0.000 1.455 440 Q HN -0.127 nan 8.270 nan 0.000 0.398 441 K N 1.390 121.803 120.400 0.022 0.000 2.530 441 K HA 0.098 4.415 4.320 -0.004 0.000 0.280 441 K C -0.840 175.772 176.600 0.021 0.000 1.004 441 K CA 1.213 57.514 56.287 0.023 0.000 1.071 441 K CB -0.932 31.581 32.500 0.023 0.000 0.876 441 K HN 0.878 nan 8.250 nan 0.000 0.487 442 N N -0.080 118.634 118.700 0.024 0.000 2.708 442 N HA 0.291 5.028 4.740 -0.004 0.000 0.257 442 N C -0.774 174.753 175.510 0.028 0.000 1.373 442 N CA -0.813 52.250 53.050 0.021 0.000 0.843 442 N CB 1.542 40.039 38.487 0.018 0.000 1.503 442 N HN 0.300 nan 8.380 nan 0.000 0.504 443 D N 0.080 120.494 120.400 0.024 0.000 2.342 443 D HA 0.193 4.830 4.640 -0.004 0.000 0.221 443 D C -0.102 176.224 176.300 0.043 0.000 1.101 443 D CA 0.208 54.226 54.000 0.030 0.000 0.837 443 D CB 0.214 41.022 40.800 0.013 0.000 0.938 443 D HN 0.384 nan 8.370 nan 0.000 0.508 444 L N 0.805 122.055 121.223 0.045 0.000 2.379 444 L HA 0.302 4.639 4.340 -0.004 0.000 0.269 444 L C 0.336 177.258 176.870 0.086 0.000 1.084 444 L CA -0.577 54.297 54.840 0.057 0.000 0.802 444 L CB 1.206 43.286 42.059 0.036 0.000 1.175 444 L HN -0.277 nan 8.230 nan 0.000 0.448 445 D N 1.720 122.189 120.400 0.116 0.000 2.217 445 D HA 0.655 5.293 4.640 -0.004 0.000 0.243 445 D C -0.653 175.712 176.300 0.108 0.000 1.054 445 D CA -0.092 53.987 54.000 0.132 0.000 0.838 445 D CB 2.392 43.317 40.800 0.208 0.000 1.162 445 D HN 0.596 nan 8.370 nan 0.000 0.472 446 A N 1.352 124.223 122.820 0.085 0.000 2.574 446 A HA 0.648 4.966 4.320 -0.004 0.000 0.297 446 A C -1.528 176.095 177.584 0.065 0.000 1.062 446 A CA -0.722 51.364 52.037 0.081 0.000 0.686 446 A CB 2.097 21.134 19.000 0.060 0.000 1.285 446 A HN 0.346 nan 8.150 nan 0.000 0.403 447 V N 0.564 120.530 119.914 0.086 0.000 2.932 447 V HA 0.837 4.954 4.120 -0.004 0.000 0.307 447 V C -0.591 175.550 176.094 0.078 0.000 1.147 447 V CA 0.178 62.518 62.300 0.068 0.000 0.951 447 V CB 1.935 33.817 31.823 0.097 0.000 1.031 447 V HN 2.098 nan 8.190 nan 0.000 0.426 448 A N 6.357 129.212 122.820 0.058 0.000 2.331 448 A HA 0.964 5.282 4.320 -0.004 0.000 0.320 448 A C -1.458 176.156 177.584 0.050 0.000 1.138 448 A CA -0.479 51.588 52.037 0.051 0.000 0.790 448 A CB 1.241 20.275 19.000 0.056 0.000 1.206 448 A HN 0.850 nan 8.150 nan 0.000 0.470 449 L N 1.900 123.135 121.223 0.021 0.000 2.350 449 L HA 0.642 4.980 4.340 -0.004 0.000 0.260 449 L C -0.349 176.509 176.870 -0.020 0.000 1.015 449 L CA -0.544 54.316 54.840 0.032 0.000 0.821 449 L CB 1.778 43.879 42.059 0.071 0.000 1.370 449 L HN 0.529 nan 8.230 nan 0.000 0.416 450 M N 1.289 120.892 119.600 0.005 0.000 2.129 450 M HA 0.312 4.790 4.480 -0.004 0.000 0.348 450 M C -0.213 176.114 176.300 0.045 0.000 1.116 450 M CA -0.521 54.778 55.300 -0.003 0.000 1.022 450 M CB 0.671 33.272 32.600 0.002 0.000 1.599 450 M HN 0.509 nan 8.290 nan 0.000 0.449 451 H N 5.284 124.324 119.070 -0.049 0.000 2.852 451 H HA 0.081 4.635 4.556 -0.004 0.000 0.362 451 H C -1.635 173.695 175.328 0.004 0.000 1.122 451 H CA -0.509 55.531 56.048 -0.014 0.000 1.419 451 H CB 1.003 30.745 29.762 -0.034 0.000 1.401 451 H HN 0.344 nan 8.280 nan 0.000 0.609 452 P HA -0.168 nan 4.420 nan 0.000 0.218 452 P C 0.795 178.202 177.300 0.178 0.000 1.146 452 P CA 1.752 64.892 63.100 0.067 0.000 0.813 452 P CB 0.079 31.768 31.700 -0.018 0.000 0.778 453 D N -1.813 118.811 120.400 0.373 0.000 2.363 453 D HA 0.025 4.663 4.640 -0.004 0.000 0.226 453 D C 1.477 177.858 176.300 0.136 0.000 1.020 453 D CA 0.927 55.056 54.000 0.215 0.000 0.892 453 D CB -0.924 39.974 40.800 0.163 0.000 0.900 453 D HN 0.252 nan 8.370 nan 0.000 0.531 454 G N -0.152 108.724 108.800 0.127 0.000 2.194 454 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.236 454 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.236 454 G C 0.427 175.341 174.900 0.022 0.000 0.987 454 G CA 0.375 45.516 45.100 0.069 0.000 0.635 454 G HN 0.859 nan 8.290 nan 0.000 0.520 455 S N 0.192 115.887 115.700 -0.008 0.000 2.600 455 S HA 0.769 5.237 4.470 -0.004 0.000 0.265 455 S C 0.506 174.935 174.600 -0.285 0.000 1.325 455 S CA 0.570 58.656 58.200 -0.190 0.000 1.002 455 S CB 1.926 64.871 63.200 -0.424 0.000 0.921 455 S HN 1.913 nan 8.310 nan 0.000 0.554 456 A N 1.147 123.602 122.820 -0.609 0.000 2.303 456 A HA 0.703 5.021 4.320 -0.004 0.000 0.317 456 A C -0.600 176.578 177.584 -0.678 0.000 1.149 456 A CA -0.800 50.759 52.037 -0.796 0.000 0.822 456 A CB 0.646 18.735 19.000 -1.519 0.000 1.131 456 A HN 0.994 nan 8.150 nan 0.000 0.493 457 V N 2.158 121.826 119.914 -0.410 0.000 2.577 457 V HA 0.528 4.646 4.120 -0.004 0.000 0.303 457 V C -0.718 175.307 176.094 -0.115 0.000 1.042 457 V CA -0.487 61.687 62.300 -0.211 0.000 0.872 457 V CB 1.570 33.372 31.823 -0.035 0.000 0.998 457 V HN 0.670 nan 8.190 nan 0.000 0.423 458 V N 5.059 124.979 119.914 0.011 0.000 2.577 458 V HA 0.540 4.658 4.120 -0.004 0.000 0.303 458 V C -0.454 175.744 176.094 0.175 0.000 1.042 458 V CA -0.618 61.759 62.300 0.129 0.000 0.872 458 V CB 2.271 34.238 31.823 0.239 0.000 0.998 458 V HN 0.621 nan 8.190 nan 0.000 0.423 459 V N 5.369 125.344 119.914 0.102 0.000 2.435 459 V HA 0.562 4.680 4.120 -0.004 0.000 0.290 459 V C -0.333 175.819 176.094 0.097 0.000 1.030 459 V CA -0.574 61.741 62.300 0.025 0.000 0.881 459 V CB 1.919 33.610 31.823 -0.220 0.000 0.983 459 V HN 0.602 nan 8.190 nan 0.000 0.445 460 V N 6.154 126.140 119.914 0.119 0.000 2.407 460 V HA 0.478 4.595 4.120 -0.004 0.000 0.291 460 V C -0.525 175.588 176.094 0.032 0.000 1.018 460 V CA -0.524 61.839 62.300 0.106 0.000 0.842 460 V CB 1.605 33.526 31.823 0.163 0.000 0.996 460 V HN 0.691 nan 8.190 nan 0.000 0.426 461 L N 4.660 125.922 121.223 0.065 0.000 2.307 461 L HA 0.687 5.025 4.340 -0.004 0.000 0.284 461 L C -0.350 176.575 176.870 0.092 0.000 1.023 461 L CA 0.104 54.996 54.840 0.085 0.000 0.810 461 L CB 1.656 43.816 42.059 0.169 0.000 1.231 461 L HN 0.607 nan 8.230 nan 0.000 0.423 462 N N 3.616 122.371 118.700 0.091 0.000 2.564 462 N HA 0.332 5.070 4.740 -0.004 0.000 0.248 462 N C 0.026 175.630 175.510 0.157 0.000 0.986 462 N CA -0.329 52.766 53.050 0.075 0.000 0.921 462 N CB 1.017 39.504 38.487 -0.001 0.000 1.136 462 N HN 0.667 nan 8.380 nan 0.000 0.509 463 R N 0.447 121.037 120.500 0.150 0.000 2.317 463 R HA 0.123 4.461 4.340 -0.004 0.000 0.208 463 R C 0.597 176.985 176.300 0.148 0.000 0.914 463 R CA -0.099 56.140 56.100 0.231 0.000 1.060 463 R CB 0.161 30.552 30.300 0.153 0.000 1.015 463 R HN 0.543 nan 8.270 nan 0.000 0.498 464 S N -0.798 114.866 115.700 -0.059 0.000 2.713 464 S HA 0.139 4.607 4.470 -0.004 0.000 0.283 464 S C 1.120 175.325 174.600 -0.659 0.000 1.161 464 S CA -0.490 57.594 58.200 -0.193 0.000 0.999 464 S CB 1.792 64.927 63.200 -0.109 0.000 1.039 464 S HN 0.133 nan 8.310 nan 0.000 0.548 465 S N -0.515 114.840 115.700 -0.575 0.000 2.603 465 S HA 0.094 4.562 4.470 -0.004 0.000 0.220 465 S C 0.393 174.789 174.600 -0.339 0.000 0.967 465 S CA -0.240 57.548 58.200 -0.687 0.000 0.920 465 S CB -0.725 62.355 63.200 -0.200 0.000 0.773 465 S HN 0.887 nan 8.310 nan 0.000 0.529 466 K N 1.210 121.468 120.400 -0.236 0.000 2.221 466 K HA 0.352 4.670 4.320 -0.004 0.000 0.258 466 K C -1.668 174.872 176.600 -0.101 0.000 0.944 466 K CA -0.677 55.533 56.287 -0.127 0.000 0.823 466 K CB 0.878 33.333 32.500 -0.075 0.000 1.113 466 K HN -0.157 nan 8.250 nan 0.000 0.431 467 D N 2.459 122.819 120.400 -0.066 0.000 2.493 467 D HA 0.051 4.688 4.640 -0.004 0.000 0.240 467 D C -0.545 175.740 176.300 -0.026 0.000 1.142 467 D CA 0.042 54.020 54.000 -0.037 0.000 0.872 467 D CB 1.110 41.901 40.800 -0.013 0.000 1.173 467 D HN 0.248 nan 8.370 nan 0.000 0.467 468 V N 5.127 125.029 119.914 -0.019 0.000 2.349 468 V HA 0.264 4.382 4.120 -0.004 0.000 0.284 468 V C -2.215 173.879 176.094 0.001 0.000 1.014 468 V CA -1.746 60.547 62.300 -0.011 0.000 0.826 468 V CB 1.679 33.493 31.823 -0.016 0.000 1.009 468 V HN 0.376 nan 8.190 nan 0.000 0.431 469 P HA 0.442 nan 4.420 nan 0.000 0.271 469 P C -0.776 176.521 177.300 -0.005 0.000 1.216 469 P CA -0.043 63.063 63.100 0.011 0.000 0.776 469 P CB 0.755 32.464 31.700 0.014 0.000 0.881 470 L N -0.505 120.705 121.223 -0.023 0.000 2.568 470 L HA 0.816 5.154 4.340 -0.004 0.000 0.257 470 L C -1.268 175.529 176.870 -0.121 0.000 1.024 470 L CA -0.612 54.191 54.840 -0.062 0.000 0.854 470 L CB 2.099 44.117 42.059 -0.068 0.000 1.460 470 L HN 0.089 nan 8.230 nan 0.000 0.409 471 T N 1.760 116.212 114.554 -0.170 0.000 2.841 471 T HA 0.683 5.030 4.350 -0.004 0.000 0.283 471 T C -0.443 174.108 174.700 -0.248 0.000 1.000 471 T CA -0.208 61.739 62.100 -0.255 0.000 0.977 471 T CB 1.563 70.160 68.868 -0.452 0.000 0.979 471 T HN 0.496 nan 8.240 nan 0.000 0.446 472 I N 2.652 123.028 120.570 -0.322 0.000 2.354 472 I HA 0.406 4.574 4.170 -0.004 0.000 0.292 472 I C 0.236 176.158 176.117 -0.325 0.000 0.989 472 I CA -0.709 60.401 61.300 -0.317 0.000 1.188 472 I CB 1.392 39.126 38.000 -0.445 0.000 1.342 472 I HN 0.306 nan 8.210 nan 0.000 0.457 473 K N 5.351 125.595 120.400 -0.260 0.000 2.240 473 K HA 0.253 4.571 4.320 -0.004 0.000 0.271 473 K C -1.252 175.166 176.600 -0.303 0.000 1.018 473 K CA -0.492 55.523 56.287 -0.454 0.000 0.874 473 K CB 1.078 33.315 32.500 -0.437 0.000 1.098 473 K HN 0.470 nan 8.250 nan 0.000 0.458 474 D N 5.942 126.135 120.400 -0.345 0.000 2.414 474 D HA 0.255 4.893 4.640 -0.004 0.000 0.232 474 D C -1.953 174.239 176.300 -0.181 0.000 1.070 474 D CA -2.488 51.454 54.000 -0.096 0.000 0.839 474 D CB 2.003 42.903 40.800 0.165 0.000 1.079 474 D HN 0.269 nan 8.370 nan 0.000 0.521 475 P HA -0.023 nan 4.420 nan 0.000 0.225 475 P C 0.801 178.068 177.300 -0.054 0.000 1.148 475 P CA 0.714 63.747 63.100 -0.111 0.000 0.779 475 P CB 0.318 31.987 31.700 -0.052 0.000 0.780 476 A N -0.571 122.245 122.820 -0.007 0.000 1.970 476 A HA -0.021 4.297 4.320 -0.004 0.000 0.216 476 A C 2.058 179.658 177.584 0.026 0.000 1.170 476 A CA 1.928 53.982 52.037 0.028 0.000 0.645 476 A CB -1.074 17.966 19.000 0.066 0.000 0.816 476 A HN 0.211 nan 8.150 nan 0.000 0.447 477 V N -5.425 114.492 119.914 0.006 0.000 3.371 477 V HA 0.633 4.751 4.120 -0.004 0.000 0.246 477 V C 0.984 177.039 176.094 -0.065 0.000 1.303 477 V CA 1.048 63.353 62.300 0.009 0.000 1.156 477 V CB -0.228 31.645 31.823 0.083 0.000 0.929 477 V HN 1.543 nan 8.190 nan 0.000 0.459 478 G N 0.403 109.087 108.800 -0.193 0.000 2.250 478 G HA2 0.144 4.102 3.960 -0.004 0.000 0.252 478 G HA3 0.144 4.102 3.960 -0.004 0.000 0.252 478 G C -1.369 173.221 174.900 -0.516 0.000 1.325 478 G CA -0.321 44.625 45.100 -0.256 0.000 1.091 478 G HN 0.432 nan 8.290 nan 0.000 0.476 479 F N -0.051 119.792 119.950 -0.179 0.000 2.520 479 F HA 0.760 5.284 4.527 -0.004 0.000 0.322 479 F C -0.077 175.541 175.800 -0.304 0.000 1.103 479 F CA -0.799 57.052 58.000 -0.250 0.000 0.926 479 F CB 2.077 40.980 39.000 -0.161 0.000 1.154 479 F HN 0.301 nan 8.300 nan 0.000 0.453 480 L N 3.565 124.604 121.223 -0.307 0.000 2.287 480 L HA 0.415 4.753 4.340 -0.004 0.000 0.287 480 L C -0.254 176.429 176.870 -0.312 0.000 1.022 480 L CA -0.597 53.960 54.840 -0.472 0.000 0.814 480 L CB 0.985 42.392 42.059 -1.087 0.000 1.217 480 L HN 0.429 nan 8.230 nan 0.000 0.420 481 E N 2.169 122.296 120.200 -0.122 0.000 2.109 481 E HA 0.514 4.861 4.350 -0.004 0.000 0.278 481 E C -0.225 176.360 176.600 -0.025 0.000 0.954 481 E CA -0.087 56.274 56.400 -0.065 0.000 0.779 481 E CB 2.133 31.844 29.700 0.018 0.000 1.093 481 E HN 0.580 nan 8.360 nan 0.000 0.401 482 T N 1.784 116.300 114.554 -0.062 0.000 2.654 482 T HA 0.700 5.047 4.350 -0.004 0.000 0.289 482 T C -1.603 173.137 174.700 0.066 0.000 1.062 482 T CA -0.590 61.532 62.100 0.037 0.000 1.041 482 T CB 1.178 70.053 68.868 0.011 0.000 1.417 482 T HN 0.351 nan 8.240 nan 0.000 0.510 483 I N 0.982 121.645 120.570 0.155 0.000 2.692 483 I HA 0.659 4.827 4.170 -0.004 0.000 0.293 483 I C -1.123 175.102 176.117 0.180 0.000 1.200 483 I CA -0.126 61.249 61.300 0.126 0.000 1.036 483 I CB 2.298 40.362 38.000 0.106 0.000 1.258 483 I HN 0.430 nan 8.210 nan 0.000 0.421 484 S N 8.527 124.263 115.700 0.060 0.000 2.488 484 S HA 0.630 5.098 4.470 -0.004 0.000 0.310 484 S C -2.560 172.013 174.600 -0.047 0.000 1.093 484 S CA -1.491 56.675 58.200 -0.056 0.000 1.129 484 S CB 0.119 63.280 63.200 -0.065 0.000 0.989 484 S HN 0.449 nan 8.310 nan 0.000 0.479 485 P HA 0.156 nan 4.420 nan 0.000 0.269 485 P C 0.376 177.649 177.300 -0.045 0.000 1.209 485 P CA -0.022 63.073 63.100 -0.008 0.000 0.776 485 P CB 0.295 32.021 31.700 0.043 0.000 0.876 486 G N 2.024 110.770 108.800 -0.090 0.000 2.321 486 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.237 486 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.237 486 G C -0.562 174.273 174.900 -0.108 0.000 1.282 486 G CA -0.090 44.872 45.100 -0.231 0.000 0.886 486 G HN 0.612 nan 8.290 nan 0.000 0.528 487 Y N -0.118 120.249 120.300 0.112 0.000 3.125 487 Y HA -0.250 4.297 4.550 -0.004 0.000 0.200 487 Y C 1.176 177.209 175.900 0.222 0.000 1.373 487 Y CA 0.447 58.680 58.100 0.223 0.000 1.180 487 Y CB -1.929 36.527 38.460 -0.007 0.000 1.381 487 Y HN 0.982 nan 8.280 nan 0.000 0.501 488 S N -0.072 115.849 115.700 0.369 0.000 2.661 488 S HA 0.902 5.370 4.470 -0.004 0.000 0.285 488 S C -0.839 173.878 174.600 0.195 0.000 1.138 488 S CA -0.858 57.512 58.200 0.284 0.000 0.855 488 S CB 3.320 66.547 63.200 0.045 0.000 1.136 488 S HN 0.474 nan 8.310 nan 0.000 0.484 489 I N 0.787 121.387 120.570 0.051 0.000 2.619 489 I HA 0.555 4.723 4.170 -0.004 0.000 0.292 489 I C -1.574 174.445 176.117 -0.163 0.000 1.100 489 I CA -0.562 60.604 61.300 -0.224 0.000 1.043 489 I CB 1.799 39.459 38.000 -0.567 0.000 1.239 489 I HN 0.944 nan 8.210 nan 0.000 0.420 490 H N 4.019 122.986 119.070 -0.172 0.000 2.622 490 H HA 0.506 5.060 4.556 -0.004 0.000 0.363 490 H C -1.055 174.219 175.328 -0.091 0.000 1.151 490 H CA -1.025 54.952 56.048 -0.118 0.000 1.184 490 H CB 2.312 31.957 29.762 -0.196 0.000 1.643 490 H HN 0.400 nan 8.280 nan 0.000 0.531 491 T N 2.565 117.163 114.554 0.074 0.000 2.792 491 T HA 0.248 4.596 4.350 -0.004 0.000 0.280 491 T C -1.003 173.546 174.700 -0.252 0.000 0.990 491 T CA -0.659 61.400 62.100 -0.070 0.000 0.960 491 T CB 0.382 69.136 68.868 -0.189 0.000 0.939 491 T HN 0.308 nan 8.240 nan 0.000 0.439 492 Y N 2.622 122.966 120.300 0.074 0.000 2.341 492 Y HA 0.646 5.194 4.550 -0.004 0.000 0.337 492 Y C 0.058 176.039 175.900 0.136 0.000 1.014 492 Y CA -1.079 57.133 58.100 0.187 0.000 1.111 492 Y CB 1.104 39.733 38.460 0.282 0.000 1.194 492 Y HN 0.381 nan 8.280 nan 0.000 0.462 493 L N 3.719 125.137 121.223 0.325 0.000 2.386 493 L HA 0.610 4.948 4.340 -0.004 0.000 0.271 493 L C -1.361 175.708 176.870 0.331 0.000 0.993 493 L CA -0.843 54.061 54.840 0.107 0.000 0.819 493 L CB 1.817 43.853 42.059 -0.038 0.000 1.294 493 L HN 0.800 nan 8.230 nan 0.000 0.414 494 W N 0.871 122.137 121.300 -0.057 0.000 3.363 494 W HA 0.509 5.167 4.660 -0.004 0.000 0.306 494 W C -1.347 175.066 176.519 -0.176 0.000 1.253 494 W CA -0.722 56.593 57.345 -0.050 0.000 1.195 494 W CB 0.491 30.004 29.460 0.088 0.000 1.366 494 W HN 0.286 nan 8.180 nan 0.000 0.551 495 H N 2.202 121.403 119.070 0.218 0.000 2.511 495 H HA 0.398 4.952 4.556 -0.004 0.000 0.346 495 H C 0.397 175.849 175.328 0.207 0.000 1.128 495 H CA -0.108 56.008 56.048 0.113 0.000 1.342 495 H CB 1.936 31.744 29.762 0.077 0.000 1.470 495 H HN 0.567 nan 8.280 nan 0.000 0.546 496 R N 1.404 122.055 120.500 0.253 0.000 2.509 496 R HA 0.101 4.438 4.340 -0.004 0.000 0.300 496 R C 0.992 177.382 176.300 0.149 0.000 0.985 496 R CA -0.155 56.071 56.100 0.210 0.000 1.092 496 R CB 0.536 30.917 30.300 0.134 0.000 1.237 496 R HN 0.701 nan 8.270 nan 0.000 0.546 497 Q N 0.000 119.888 119.800 0.147 0.000 2.315 497 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 497 Q CA 0.000 55.854 55.803 0.085 0.000 1.022 497 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481