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 2vjk_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.599 174.700 -0.168 0.000 1.109 2 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 2 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 3 K N 2.315 122.550 120.400 -0.276 0.000 2.130 3 K HA 0.459 4.774 4.320 -0.008 0.000 0.268 3 K C -2.036 174.219 176.600 -0.574 0.000 0.983 3 K CA -2.444 53.432 56.287 -0.684 0.000 0.893 3 K CB 1.402 33.607 32.500 -0.493 0.000 1.066 3 K HN 0.216 nan 8.250 nan 0.000 0.450 4 P HA -0.183 nan 4.420 nan 0.000 0.216 4 P C 0.499 177.631 177.300 -0.280 0.000 1.154 4 P CA 1.418 64.240 63.100 -0.462 0.000 0.865 4 P CB 0.216 31.594 31.700 -0.536 0.000 0.789 5 L N -2.021 119.041 121.223 -0.270 0.000 2.769 5 L HA 0.187 4.523 4.340 -0.008 0.000 0.240 5 L C 0.022 176.820 176.870 -0.120 0.000 1.163 5 L CA -0.447 54.300 54.840 -0.155 0.000 0.962 5 L CB -0.423 41.563 42.059 -0.122 0.000 1.258 5 L HN -0.149 nan 8.230 nan 0.000 0.513 6 D N 1.612 121.929 120.400 -0.138 0.000 2.531 6 D HA 0.176 4.811 4.640 -0.008 0.000 0.239 6 D C 1.343 177.603 176.300 -0.066 0.000 1.144 6 D CA 1.557 55.502 54.000 -0.092 0.000 0.869 6 D CB 1.003 41.746 40.800 -0.094 0.000 1.160 6 D HN 0.356 nan 8.370 nan 0.000 0.484 7 G N 2.266 111.037 108.800 -0.050 0.000 2.179 7 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.260 7 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.260 7 G C 0.327 175.203 174.900 -0.041 0.000 0.977 7 G CA -0.339 44.737 45.100 -0.040 0.000 0.641 7 G HN 0.483 nan 8.290 nan 0.000 0.533 8 I N 1.762 122.303 120.570 -0.047 0.000 2.337 8 I HA 0.252 4.417 4.170 -0.008 0.000 0.291 8 I C -0.257 175.835 176.117 -0.043 0.000 1.046 8 I CA -0.913 60.359 61.300 -0.046 0.000 1.324 8 I CB 0.654 38.624 38.000 -0.051 0.000 1.409 8 I HN 0.009 nan 8.210 nan 0.000 0.494 9 N N 6.555 125.232 118.700 -0.039 0.000 2.426 9 N HA 0.276 5.011 4.740 -0.008 0.000 0.257 9 N C -0.535 174.950 175.510 -0.042 0.000 1.002 9 N CA -0.251 52.775 53.050 -0.040 0.000 0.942 9 N CB 2.186 40.652 38.487 -0.035 0.000 1.112 9 N HN 0.217 nan 8.380 nan 0.000 0.499 10 V N 3.069 122.950 119.914 -0.054 0.000 2.370 10 V HA 0.261 4.376 4.120 -0.008 0.000 0.283 10 V C 0.032 176.069 176.094 -0.094 0.000 1.023 10 V CA -0.868 61.396 62.300 -0.060 0.000 0.857 10 V CB 1.572 33.358 31.823 -0.062 0.000 0.985 10 V HN 0.410 nan 8.190 nan 0.000 0.443 11 L N 4.839 126.000 121.223 -0.103 0.000 2.259 11 L HA 0.538 4.873 4.340 -0.008 0.000 0.288 11 L C -0.338 176.342 176.870 -0.318 0.000 1.051 11 L CA 0.193 54.899 54.840 -0.224 0.000 0.824 11 L CB 0.770 42.722 42.059 -0.178 0.000 1.206 11 L HN 0.698 nan 8.230 nan 0.000 0.429 12 D N 3.761 123.938 120.400 -0.372 0.000 2.460 12 D HA 0.184 4.819 4.640 -0.008 0.000 0.232 12 D C 0.196 176.298 176.300 -0.330 0.000 1.079 12 D CA -0.180 53.669 54.000 -0.252 0.000 0.864 12 D CB 0.374 41.082 40.800 -0.153 0.000 1.048 12 D HN 0.395 nan 8.370 nan 0.000 0.523 13 F N 1.043 120.927 119.950 -0.109 0.000 2.765 13 F HA 0.081 4.603 4.527 -0.008 0.000 0.302 13 F C 1.614 177.222 175.800 -0.320 0.000 1.111 13 F CA -0.195 57.721 58.000 -0.141 0.000 1.359 13 F CB -0.142 38.773 39.000 -0.142 0.000 1.097 13 F HN 0.206 nan 8.300 nan 0.000 0.577 14 T N -0.587 113.867 114.554 -0.166 0.000 2.860 14 T HA 0.248 4.593 4.350 -0.008 0.000 0.299 14 T C -0.267 174.296 174.700 -0.228 0.000 1.045 14 T CA -0.468 61.425 62.100 -0.345 0.000 1.071 14 T CB 0.718 69.432 68.868 -0.256 0.000 0.985 14 T HN 0.417 nan 8.240 nan 0.000 0.537 15 H N -0.668 118.339 119.070 -0.106 0.000 2.928 15 H HA 0.618 5.170 4.556 -0.008 0.000 0.371 15 H C 0.300 175.561 175.328 -0.112 0.000 1.186 15 H CA -1.099 54.911 56.048 -0.063 0.000 1.134 15 H CB 0.943 30.699 29.762 -0.010 0.000 1.824 15 H HN 0.573 nan 8.280 nan 0.000 0.554 16 V N -0.527 119.391 119.914 0.008 0.000 0.687 16 V HA -0.460 3.655 4.120 -0.008 0.000 0.092 16 V C 1.661 177.471 176.094 -0.474 0.000 0.833 16 V CA 2.465 64.600 62.300 -0.274 0.000 3.109 16 V CB -1.714 30.057 31.823 -0.087 0.000 0.222 16 V HN 0.999 nan 8.190 nan 0.000 0.151 17 Q N -1.112 118.461 119.800 -0.378 0.000 2.644 17 Q HA 0.413 4.749 4.340 -0.008 0.000 0.220 17 Q C 1.988 177.834 176.000 -0.257 0.000 0.866 17 Q CA 0.950 56.434 55.803 -0.530 0.000 0.915 17 Q CB 0.458 28.910 28.738 -0.478 0.000 1.191 17 Q HN 0.892 nan 8.270 nan 0.000 0.641 18 A N 0.869 123.614 122.820 -0.125 0.000 1.845 18 A HA -0.094 4.221 4.320 -0.008 0.000 0.215 18 A C 2.136 179.684 177.584 -0.061 0.000 1.195 18 A CA 1.946 53.950 52.037 -0.055 0.000 0.616 18 A CB -1.512 17.469 19.000 -0.031 0.000 0.832 18 A HN 0.578 nan 8.150 nan 0.000 0.443 19 G N -0.110 108.623 108.800 -0.111 0.000 2.433 19 G HA2 -0.142 3.814 3.960 -0.008 0.000 0.216 19 G HA3 -0.142 3.814 3.960 -0.008 0.000 0.216 19 G C -0.289 174.553 174.900 -0.097 0.000 1.186 19 G CA 1.319 46.343 45.100 -0.127 0.000 0.779 19 G HN 0.499 nan 8.290 nan 0.000 0.543 20 P HA -0.021 nan 4.420 nan 0.000 0.218 20 P C 2.136 179.451 177.300 0.024 0.000 1.148 20 P CA 1.790 64.856 63.100 -0.057 0.000 0.822 20 P CB -0.108 31.548 31.700 -0.072 0.000 0.784 21 A N -0.812 122.075 122.820 0.110 0.000 1.883 21 A HA -0.287 4.028 4.320 -0.008 0.000 0.217 21 A C 2.497 180.086 177.584 0.009 0.000 1.186 21 A CA 1.971 54.107 52.037 0.166 0.000 0.624 21 A CB -1.848 17.298 19.000 0.244 0.000 0.822 21 A HN 0.313 nan 8.150 nan 0.000 0.444 22 C N -0.180 119.121 119.300 0.001 0.000 2.413 22 C HA -0.145 4.310 4.460 -0.008 0.000 0.278 22 C C 3.244 178.200 174.990 -0.056 0.000 1.224 22 C CA 2.591 61.599 59.018 -0.017 0.000 1.732 22 C CB -1.478 26.252 27.740 -0.017 0.000 2.050 22 C HN 0.753 nan 8.230 nan 0.000 0.463 23 T N -1.345 113.164 114.554 -0.074 0.000 2.904 23 T HA -0.212 4.134 4.350 -0.008 0.000 0.267 23 T C 1.889 176.503 174.700 -0.143 0.000 1.059 23 T CA 1.796 63.841 62.100 -0.092 0.000 1.137 23 T CB -0.694 68.122 68.868 -0.088 0.000 0.879 23 T HN 0.814 nan 8.240 nan 0.000 0.467 24 Q N -0.105 119.573 119.800 -0.203 0.000 2.084 24 Q HA -0.096 4.239 4.340 -0.008 0.000 0.202 24 Q C 2.304 177.912 176.000 -0.653 0.000 0.978 24 Q CA 1.463 57.024 55.803 -0.404 0.000 0.844 24 Q CB -0.245 28.224 28.738 -0.448 0.000 0.898 24 Q HN 0.469 nan 8.270 nan 0.000 0.426 25 M N -0.079 119.258 119.600 -0.438 0.000 2.229 25 M HA -0.070 4.406 4.480 -0.008 0.000 0.264 25 M C 1.780 178.064 176.300 -0.027 0.000 1.063 25 M CA 1.521 56.668 55.300 -0.254 0.000 1.114 25 M CB -0.052 32.550 32.600 0.003 0.000 1.387 25 M HN 0.276 nan 8.290 nan 0.000 0.420 26 M N -1.228 118.340 119.600 -0.053 0.000 2.117 26 M HA -0.084 4.391 4.480 -0.008 0.000 0.262 26 M C 2.135 178.433 176.300 -0.002 0.000 1.065 26 M CA 1.673 56.960 55.300 -0.022 0.000 1.114 26 M CB -1.126 31.448 32.600 -0.044 0.000 1.361 26 M HN 0.476 nan 8.290 nan 0.000 0.408 27 G N 0.224 109.004 108.800 -0.034 0.000 2.446 27 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.217 27 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.217 27 G C 1.166 176.200 174.900 0.223 0.000 1.168 27 G CA 0.609 45.732 45.100 0.039 0.000 0.771 27 G HN 0.279 nan 8.290 nan 0.000 0.551 28 F N 0.830 120.821 119.950 0.067 0.000 2.202 28 F HA 0.067 4.590 4.527 -0.008 0.000 0.301 28 F C 2.381 178.311 175.800 0.216 0.000 1.082 28 F CA 0.207 58.281 58.000 0.123 0.000 1.313 28 F CB -0.640 38.443 39.000 0.137 0.000 1.024 28 F HN 0.075 nan 8.300 nan 0.000 0.495 29 L N -1.076 120.343 121.223 0.326 0.000 2.629 29 L HA 0.265 4.600 4.340 -0.008 0.000 0.230 29 L C 1.601 178.393 176.870 -0.130 0.000 1.151 29 L CA 0.757 55.651 54.840 0.090 0.000 0.924 29 L CB -0.672 41.369 42.059 -0.031 0.000 1.137 29 L HN 0.377 nan 8.230 nan 0.000 0.457 30 G N -0.203 108.600 108.800 0.005 0.000 2.184 30 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.206 30 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.206 30 G C 0.429 175.305 174.900 -0.040 0.000 0.995 30 G CA -0.127 44.950 45.100 -0.039 0.000 0.651 30 G HN 0.442 nan 8.290 nan 0.000 0.511 31 A N 0.108 122.907 122.820 -0.034 0.000 2.425 31 A HA 0.538 4.853 4.320 -0.008 0.000 0.242 31 A C 0.613 178.178 177.584 -0.033 0.000 1.077 31 A CA 0.516 52.529 52.037 -0.041 0.000 0.781 31 A CB 0.197 19.170 19.000 -0.045 0.000 1.020 31 A HN 0.663 nan 8.150 nan 0.000 0.494 32 N N 1.925 120.600 118.700 -0.042 0.000 2.521 32 N HA 0.305 5.040 4.740 -0.008 0.000 0.236 32 N C -1.197 174.278 175.510 -0.058 0.000 1.067 32 N CA -0.298 52.724 53.050 -0.046 0.000 0.939 32 N CB 0.412 38.872 38.487 -0.044 0.000 1.201 32 N HN 0.295 nan 8.380 nan 0.000 0.511 33 V N 5.745 125.621 119.914 -0.064 0.000 2.364 33 V HA 0.341 4.456 4.120 -0.008 0.000 0.272 33 V C 0.425 176.465 176.094 -0.089 0.000 1.036 33 V CA -0.531 61.723 62.300 -0.077 0.000 0.880 33 V CB 0.912 32.691 31.823 -0.073 0.000 0.991 33 V HN 0.510 nan 8.190 nan 0.000 0.460 34 I N 5.096 125.606 120.570 -0.101 0.000 2.330 34 I HA 0.357 4.522 4.170 -0.008 0.000 0.286 34 I C 0.356 176.397 176.117 -0.128 0.000 1.025 34 I CA -0.329 60.909 61.300 -0.103 0.000 1.197 34 I CB 1.023 38.961 38.000 -0.102 0.000 1.358 34 I HN 0.516 nan 8.210 nan 0.000 0.467 35 K N 6.671 127.025 120.400 -0.078 0.000 2.310 35 K HA 0.353 4.668 4.320 -0.008 0.000 0.290 35 K C -0.637 175.928 176.600 -0.058 0.000 1.077 35 K CA -0.659 55.589 56.287 -0.066 0.000 0.922 35 K CB 0.554 33.062 32.500 0.013 0.000 1.057 35 K HN 0.402 nan 8.250 nan 0.000 0.479 36 I N 4.532 125.019 120.570 -0.138 0.000 2.396 36 I HA 0.090 4.255 4.170 -0.008 0.000 0.289 36 I C 0.106 176.253 176.117 0.050 0.000 1.056 36 I CA 0.387 61.638 61.300 -0.083 0.000 1.365 36 I CB 1.020 38.889 38.000 -0.217 0.000 1.407 36 I HN 0.595 nan 8.210 nan 0.000 0.509 37 E N 5.105 125.351 120.200 0.076 0.000 2.343 37 E HA 0.439 4.784 4.350 -0.008 0.000 0.270 37 E C -0.576 176.082 176.600 0.098 0.000 0.895 37 E CA -1.220 55.244 56.400 0.107 0.000 0.767 37 E CB 2.240 31.994 29.700 0.089 0.000 1.248 37 E HN 0.370 nan 8.360 nan 0.000 0.440 38 R N 1.845 122.408 120.500 0.105 0.000 2.491 38 R HA 0.122 4.457 4.340 -0.008 0.000 0.283 38 R C -0.204 176.123 176.300 0.045 0.000 1.072 38 R CA -0.179 55.968 56.100 0.078 0.000 1.048 38 R CB 0.538 30.883 30.300 0.076 0.000 0.983 38 R HN 0.441 nan 8.270 nan 0.000 0.450 39 R N 2.005 122.525 120.500 0.033 0.000 2.502 39 R HA -0.028 4.307 4.340 -0.008 0.000 0.292 39 R C 1.077 177.385 176.300 0.014 0.000 0.998 39 R CA 1.239 57.350 56.100 0.019 0.000 1.056 39 R CB 0.344 30.651 30.300 0.012 0.000 0.939 39 R HN 1.049 nan 8.270 nan 0.000 0.411 40 G N 1.163 109.969 108.800 0.010 0.000 2.454 40 G HA2 -0.401 3.554 3.960 -0.008 0.000 0.225 40 G HA3 -0.401 3.554 3.960 -0.008 0.000 0.225 40 G C 0.859 175.754 174.900 -0.009 0.000 1.138 40 G CA 0.567 45.668 45.100 0.002 0.000 0.667 40 G HN 0.650 nan 8.290 nan 0.000 0.512 41 S N -0.192 115.504 115.700 -0.006 0.000 2.748 41 S HA 0.528 4.993 4.470 -0.008 0.000 0.241 41 S C 2.170 176.757 174.600 -0.022 0.000 1.064 41 S CA 1.437 59.628 58.200 -0.016 0.000 0.892 41 S CB 0.245 63.440 63.200 -0.010 0.000 0.810 41 S HN 2.613 nan 8.310 nan 0.000 0.555 42 G N 2.277 111.080 108.800 0.006 0.000 2.598 42 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.244 42 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.244 42 G C -0.750 174.174 174.900 0.041 0.000 1.302 42 G CA 0.014 45.128 45.100 0.023 0.000 0.903 42 G HN 0.606 nan 8.290 nan 0.000 0.575 43 D N 0.409 120.851 120.400 0.070 0.000 2.487 43 D HA 0.121 4.756 4.640 -0.008 0.000 0.243 43 D C 1.804 178.149 176.300 0.075 0.000 1.154 43 D CA 0.512 54.585 54.000 0.121 0.000 0.876 43 D CB 0.651 41.591 40.800 0.233 0.000 1.161 43 D HN 0.538 nan 8.370 nan 0.000 0.478 44 M N 3.184 122.831 119.600 0.078 0.000 2.260 44 M HA -0.242 4.233 4.480 -0.008 0.000 0.261 44 M C 1.673 178.092 176.300 0.198 0.000 1.066 44 M CA 1.953 57.305 55.300 0.087 0.000 1.082 44 M CB -0.068 32.572 32.600 0.067 0.000 1.388 44 M HN 0.533 nan 8.290 nan 0.000 0.419 45 T N -1.920 112.731 114.554 0.161 0.000 2.915 45 T HA -0.113 4.233 4.350 -0.008 0.000 0.269 45 T C 1.668 176.495 174.700 0.212 0.000 1.071 45 T CA 1.141 63.314 62.100 0.123 0.000 1.132 45 T CB -0.551 68.171 68.868 -0.243 0.000 0.878 45 T HN 0.533 nan 8.240 nan 0.000 0.479 46 R N 1.137 121.682 120.500 0.074 0.000 2.103 46 R HA -0.024 4.311 4.340 -0.008 0.000 0.242 46 R C 2.549 178.859 176.300 0.017 0.000 1.142 46 R CA 1.535 57.562 56.100 -0.122 0.000 0.960 46 R CB -0.618 29.471 30.300 -0.353 0.000 0.858 46 R HN 0.562 nan 8.270 nan 0.000 0.439 47 G N -1.145 107.696 108.800 0.068 0.000 3.337 47 G HA2 -0.076 3.879 3.960 -0.008 0.000 0.246 47 G HA3 -0.076 3.879 3.960 -0.008 0.000 0.246 47 G C -0.670 174.333 174.900 0.171 0.000 1.131 47 G CA -0.578 44.570 45.100 0.081 0.000 0.773 47 G HN 0.162 nan 8.290 nan 0.000 0.544 48 W N 1.458 122.785 121.300 0.045 0.000 2.357 48 W HA 0.511 5.166 4.660 -0.009 0.000 0.317 48 W C 0.132 176.727 176.519 0.127 0.000 1.101 48 W CA -1.427 55.972 57.345 0.090 0.000 1.380 48 W CB -0.406 29.129 29.460 0.125 0.000 1.266 48 W HN 0.026 nan 8.180 nan 0.000 0.419 49 L N 4.897 126.388 121.223 0.446 0.000 3.677 49 L HA -0.326 4.010 4.340 -0.008 0.000 0.464 49 L C 0.867 177.861 176.870 0.206 0.000 1.278 49 L CA 0.516 55.538 54.840 0.303 0.000 0.806 49 L CB -1.212 41.060 42.059 0.354 0.000 1.610 49 L HN 0.477 nan 8.230 nan 0.000 0.867 50 Q N 0.910 120.807 119.800 0.162 0.000 2.361 50 Q HA -0.004 4.331 4.340 -0.008 0.000 0.276 50 Q C 1.380 177.433 176.000 0.089 0.000 1.022 50 Q CA 0.601 56.474 55.803 0.117 0.000 0.898 50 Q CB 0.613 29.403 28.738 0.087 0.000 1.246 50 Q HN 0.441 nan 8.270 nan 0.000 0.410 51 D N 1.512 121.958 120.400 0.076 0.000 2.327 51 D HA -0.022 4.613 4.640 -0.008 0.000 0.205 51 D C -0.238 176.093 176.300 0.051 0.000 0.989 51 D CA 0.649 54.686 54.000 0.061 0.000 0.873 51 D CB 0.555 41.389 40.800 0.057 0.000 0.955 51 D HN 0.247 nan 8.370 nan 0.000 0.515 52 K N 1.243 121.673 120.400 0.050 0.000 2.397 52 K HA 0.416 4.731 4.320 -0.008 0.000 0.253 52 K C -2.855 173.767 176.600 0.037 0.000 0.932 52 K CA -2.060 54.252 56.287 0.041 0.000 0.795 52 K CB 2.511 35.035 32.500 0.040 0.000 1.159 52 K HN -0.181 nan 8.250 nan 0.000 0.424 53 P HA -0.048 nan 4.420 nan 0.000 0.264 53 P C -0.447 176.864 177.300 0.019 0.000 1.183 53 P CA 0.346 63.461 63.100 0.024 0.000 0.763 53 P CB 0.280 31.991 31.700 0.018 0.000 0.807 54 N N -0.997 117.712 118.700 0.014 0.000 2.753 54 N HA -0.134 4.601 4.740 -0.008 0.000 0.251 54 N C -0.684 174.829 175.510 0.006 0.000 1.097 54 N CA 0.737 53.790 53.050 0.006 0.000 0.786 54 N CB -1.550 36.940 38.487 0.004 0.000 1.137 54 N HN 0.184 nan 8.380 nan 0.000 0.566 55 V N 1.032 120.956 119.914 0.017 0.000 2.555 55 V HA 0.228 4.344 4.120 -0.008 0.000 0.302 55 V C 0.350 176.459 176.094 0.026 0.000 1.038 55 V CA -0.972 61.342 62.300 0.024 0.000 0.887 55 V CB 2.184 34.030 31.823 0.039 0.000 0.991 55 V HN -0.003 nan 8.190 nan 0.000 0.434 56 D N 2.870 123.277 120.400 0.011 0.000 2.525 56 D HA 0.052 4.687 4.640 -0.008 0.000 0.235 56 D C 0.708 177.073 176.300 0.108 0.000 1.137 56 D CA 0.394 54.399 54.000 0.009 0.000 0.868 56 D CB 0.977 41.760 40.800 -0.029 0.000 1.180 56 D HN 0.735 nan 8.370 nan 0.000 0.465 57 S N 1.724 117.513 115.700 0.147 0.000 2.596 57 S HA 0.086 4.551 4.470 -0.008 0.000 0.260 57 S C 1.539 176.241 174.600 0.171 0.000 1.336 57 S CA -0.678 57.623 58.200 0.169 0.000 0.993 57 S CB 0.760 64.096 63.200 0.226 0.000 0.923 57 S HN 0.456 nan 8.310 nan 0.000 0.567 58 L N 0.417 121.703 121.223 0.105 0.000 2.201 58 L HA -0.047 4.288 4.340 -0.008 0.000 0.212 58 L C 2.286 179.236 176.870 0.133 0.000 1.105 58 L CA 1.277 56.135 54.840 0.029 0.000 0.775 58 L CB -0.571 41.488 42.059 -0.000 0.000 0.913 58 L HN 0.841 nan 8.230 nan 0.000 0.440 59 Y N -0.501 119.825 120.300 0.044 0.000 2.128 59 Y HA -0.407 4.139 4.550 -0.007 0.000 0.284 59 Y C 2.566 178.561 175.900 0.158 0.000 1.154 59 Y CA 1.632 59.761 58.100 0.048 0.000 1.149 59 Y CB -0.074 38.282 38.460 -0.174 0.000 0.976 59 Y HN 0.171 nan 8.280 nan 0.000 0.505 60 F N 0.930 120.984 119.950 0.174 0.000 2.084 60 F HA -0.232 4.290 4.527 -0.008 0.000 0.296 60 F C 2.697 178.561 175.800 0.106 0.000 1.111 60 F CA 2.156 60.209 58.000 0.087 0.000 1.224 60 F CB -0.752 38.278 39.000 0.050 0.000 0.991 60 F HN 0.051 nan 8.300 nan 0.000 0.471 61 T N -1.401 113.160 114.554 0.013 0.000 2.867 61 T HA -0.193 4.152 4.350 -0.008 0.000 0.268 61 T C 1.839 176.443 174.700 -0.161 0.000 1.057 61 T CA 1.556 63.555 62.100 -0.169 0.000 1.136 61 T CB -0.601 68.111 68.868 -0.260 0.000 0.874 61 T HN 0.398 nan 8.240 nan 0.000 0.466 62 M N -0.453 119.083 119.600 -0.108 0.000 2.562 62 M HA 0.286 4.761 4.480 -0.008 0.000 0.257 62 M C 0.601 176.694 176.300 -0.345 0.000 1.099 62 M CA 0.944 56.164 55.300 -0.133 0.000 1.099 62 M CB -0.068 32.431 32.600 -0.169 0.000 1.427 62 M HN 0.233 nan 8.290 nan 0.000 0.489 63 F N -0.845 119.033 119.950 -0.120 0.000 2.706 63 F HA 0.235 4.757 4.527 -0.008 0.000 0.313 63 F C 0.928 176.563 175.800 -0.274 0.000 1.096 63 F CA -0.092 57.812 58.000 -0.160 0.000 1.219 63 F CB 0.459 39.390 39.000 -0.115 0.000 1.051 63 F HN 0.092 nan 8.300 nan 0.000 0.568 64 N N -0.795 117.756 118.700 -0.248 0.000 2.307 64 N HA 0.142 4.878 4.740 -0.008 0.000 0.248 64 N C -0.599 174.795 175.510 -0.192 0.000 1.322 64 N CA 0.093 52.932 53.050 -0.351 0.000 0.861 64 N CB 0.522 38.493 38.487 -0.859 0.000 1.303 64 N HN 0.026 nan 8.380 nan 0.000 0.498 65 C N 1.168 120.441 119.300 -0.045 0.000 2.649 65 C HA 0.123 4.578 4.460 -0.008 0.000 0.377 65 C C 1.262 176.326 174.990 0.122 0.000 1.321 65 C CA 0.091 59.176 59.018 0.113 0.000 2.368 65 C CB -0.481 27.429 27.740 0.284 0.000 2.597 65 C HN 0.570 nan 8.230 nan 0.000 0.678 66 N N 0.582 119.371 118.700 0.147 0.000 2.727 66 N HA -0.177 4.559 4.740 -0.008 0.000 0.249 66 N C -1.023 174.499 175.510 0.020 0.000 1.048 66 N CA 1.177 54.296 53.050 0.115 0.000 0.714 66 N CB -0.954 37.682 38.487 0.250 0.000 0.959 66 N HN 0.705 nan 8.380 nan 0.000 0.544 67 K N -0.075 120.318 120.400 -0.012 0.000 2.508 67 K HA 0.525 4.840 4.320 -0.008 0.000 0.260 67 K C -0.343 176.198 176.600 -0.098 0.000 0.949 67 K CA -0.790 55.466 56.287 -0.052 0.000 0.834 67 K CB 2.402 34.879 32.500 -0.040 0.000 1.365 67 K HN -0.001 nan 8.250 nan 0.000 0.437 68 R N 0.463 120.867 120.500 -0.160 0.000 2.589 68 R HA 0.369 4.704 4.340 -0.008 0.000 0.293 68 R C -0.725 175.592 176.300 0.027 0.000 0.963 68 R CA -0.699 55.229 56.100 -0.286 0.000 0.905 68 R CB 2.079 32.098 30.300 -0.467 0.000 1.144 68 R HN 0.483 nan 8.270 nan 0.000 0.459 69 S N 2.912 118.780 115.700 0.279 0.000 2.451 69 S HA 0.512 4.978 4.470 -0.008 0.000 0.301 69 S C -0.575 174.127 174.600 0.169 0.000 1.116 69 S CA -0.745 57.580 58.200 0.208 0.000 1.093 69 S CB 0.654 63.990 63.200 0.227 0.000 1.017 69 S HN 0.551 nan 8.310 nan 0.000 0.482 70 I N 3.620 124.242 120.570 0.088 0.000 2.498 70 I HA 0.507 4.672 4.170 -0.008 0.000 0.290 70 I C -0.621 175.518 176.117 0.038 0.000 1.032 70 I CA -0.615 60.719 61.300 0.058 0.000 1.073 70 I CB 1.708 39.725 38.000 0.029 0.000 1.251 70 I HN 0.662 nan 8.210 nan 0.000 0.426 71 E N 6.416 126.632 120.200 0.027 0.000 2.301 71 E HA 0.521 4.866 4.350 -0.008 0.000 0.275 71 E C -1.385 175.216 176.600 0.001 0.000 1.030 71 E CA -0.520 55.891 56.400 0.018 0.000 0.852 71 E CB 1.992 31.698 29.700 0.010 0.000 1.060 71 E HN 0.359 nan 8.360 nan 0.000 0.401 72 L N 2.618 123.854 121.223 0.022 0.000 2.588 72 L HA 0.224 4.559 4.340 -0.008 0.000 0.263 72 L C -1.717 175.181 176.870 0.047 0.000 0.935 72 L CA -0.505 54.351 54.840 0.025 0.000 0.891 72 L CB 2.080 44.163 42.059 0.039 0.000 1.318 72 L HN 0.369 nan 8.230 nan 0.000 0.409 73 D N 4.799 125.219 120.400 0.034 0.000 2.411 73 D HA 0.276 4.911 4.640 -0.008 0.000 0.225 73 D C 0.797 177.134 176.300 0.060 0.000 1.156 73 D CA -0.051 53.974 54.000 0.042 0.000 0.874 73 D CB 0.989 41.804 40.800 0.026 0.000 1.034 73 D HN 0.596 nan 8.370 nan 0.000 0.502 74 M N 2.478 122.125 119.600 0.079 0.000 2.506 74 M HA -0.045 4.430 4.480 -0.008 0.000 0.260 74 M C 1.147 177.508 176.300 0.101 0.000 1.104 74 M CA 0.622 55.986 55.300 0.106 0.000 1.112 74 M CB 0.154 32.827 32.600 0.122 0.000 1.401 74 M HN 0.219 nan 8.290 nan 0.000 0.473 75 K N 0.987 121.424 120.400 0.061 0.000 3.129 75 K HA 0.187 4.502 4.320 -0.008 0.000 0.241 75 K C -0.327 176.297 176.600 0.040 0.000 1.239 75 K CA -0.163 56.152 56.287 0.047 0.000 1.239 75 K CB -0.408 32.104 32.500 0.019 0.000 1.347 75 K HN 0.051 nan 8.250 nan 0.000 0.435 76 T N -2.917 111.669 114.554 0.054 0.000 2.906 76 T HA 0.357 4.702 4.350 -0.008 0.000 0.295 76 T C -2.134 172.600 174.700 0.056 0.000 1.061 76 T CA -1.899 60.227 62.100 0.043 0.000 1.000 76 T CB 2.065 70.954 68.868 0.035 0.000 1.103 76 T HN -0.162 nan 8.240 nan 0.000 0.486 77 P HA -0.052 nan 4.420 nan 0.000 0.216 77 P C 0.924 178.261 177.300 0.062 0.000 1.153 77 P CA 1.232 64.360 63.100 0.047 0.000 0.848 77 P CB 0.196 31.913 31.700 0.029 0.000 0.787 78 E N -0.168 120.063 120.200 0.051 0.000 2.208 78 E HA -0.037 4.308 4.350 -0.008 0.000 0.193 78 E C 2.339 178.978 176.600 0.065 0.000 0.988 78 E CA 1.334 57.765 56.400 0.052 0.000 0.828 78 E CB -1.212 28.509 29.700 0.035 0.000 0.763 78 E HN 0.293 nan 8.360 nan 0.000 0.478 79 G N 1.065 109.908 108.800 0.071 0.000 2.394 79 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.215 79 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.215 79 G C 1.378 176.362 174.900 0.140 0.000 1.165 79 G CA 0.550 45.702 45.100 0.086 0.000 0.784 79 G HN 0.145 nan 8.290 nan 0.000 0.535 80 K N 0.213 120.725 120.400 0.188 0.000 2.097 80 K HA -0.085 4.230 4.320 -0.008 0.000 0.206 80 K C 2.353 179.141 176.600 0.313 0.000 1.049 80 K CA 1.361 57.847 56.287 0.331 0.000 0.933 80 K CB -0.045 32.625 32.500 0.282 0.000 0.717 80 K HN 0.334 nan 8.250 nan 0.000 0.442 81 E N 1.573 121.885 120.200 0.186 0.000 2.051 81 E HA -0.158 4.188 4.350 -0.008 0.000 0.192 81 E C 1.782 178.458 176.600 0.127 0.000 0.991 81 E CA 1.295 57.783 56.400 0.147 0.000 0.799 81 E CB -0.357 29.399 29.700 0.095 0.000 0.748 81 E HN 0.209 nan 8.360 nan 0.000 0.449 82 L N -0.157 121.126 121.223 0.100 0.000 2.042 82 L HA -0.171 4.164 4.340 -0.008 0.000 0.210 82 L C 2.567 179.478 176.870 0.068 0.000 1.076 82 L CA 1.023 55.904 54.840 0.068 0.000 0.749 82 L CB -0.479 41.608 42.059 0.047 0.000 0.893 82 L HN 0.254 nan 8.230 nan 0.000 0.432 83 L N -0.145 121.133 121.223 0.091 0.000 2.046 83 L HA -0.212 4.123 4.340 -0.008 0.000 0.208 83 L C 2.421 179.330 176.870 0.064 0.000 1.077 83 L CA 1.716 56.578 54.840 0.035 0.000 0.747 83 L CB -0.369 41.657 42.059 -0.055 0.000 0.896 83 L HN 0.203 nan 8.230 nan 0.000 0.432 84 E N -1.145 119.177 120.200 0.203 0.000 2.110 84 E HA -0.272 4.073 4.350 -0.008 0.000 0.193 84 E C 2.139 178.792 176.600 0.089 0.000 0.988 84 E CA 1.383 57.904 56.400 0.202 0.000 0.804 84 E CB -0.113 29.724 29.700 0.229 0.000 0.745 84 E HN 0.639 nan 8.360 nan 0.000 0.458 85 Q N -0.094 119.749 119.800 0.071 0.000 2.079 85 Q HA -0.119 4.216 4.340 -0.008 0.000 0.200 85 Q C 2.197 178.209 176.000 0.021 0.000 0.974 85 Q CA 1.221 57.048 55.803 0.039 0.000 0.840 85 Q CB -0.073 28.687 28.738 0.036 0.000 0.898 85 Q HN 0.365 nan 8.270 nan 0.000 0.430 86 M N 0.015 119.624 119.600 0.015 0.000 2.175 86 M HA -0.118 4.357 4.480 -0.008 0.000 0.264 86 M C 2.127 178.423 176.300 -0.005 0.000 1.063 86 M CA 1.240 56.535 55.300 -0.008 0.000 1.119 86 M CB -0.207 32.373 32.600 -0.033 0.000 1.377 86 M HN 0.195 nan 8.290 nan 0.000 0.415 87 I N 0.291 120.868 120.570 0.011 0.000 2.286 87 I HA -0.291 3.874 4.170 -0.008 0.000 0.248 87 I C 2.225 178.350 176.117 0.014 0.000 1.115 87 I CA 1.370 62.686 61.300 0.025 0.000 1.392 87 I CB -0.369 37.656 38.000 0.042 0.000 1.065 87 I HN 0.275 nan 8.210 nan 0.000 0.418 88 K N 0.666 121.070 120.400 0.007 0.000 2.283 88 K HA -0.114 4.202 4.320 -0.008 0.000 0.202 88 K C 1.693 178.290 176.600 -0.005 0.000 1.048 88 K CA 0.930 57.215 56.287 -0.004 0.000 0.948 88 K CB 0.061 32.559 32.500 -0.003 0.000 0.742 88 K HN 0.313 nan 8.250 nan 0.000 0.458 89 K N -0.131 120.266 120.400 -0.005 0.000 2.367 89 K HA 0.161 4.476 4.320 -0.008 0.000 0.194 89 K C 0.320 176.912 176.600 -0.013 0.000 1.027 89 K CA -0.102 56.179 56.287 -0.010 0.000 1.075 89 K CB 0.956 33.450 32.500 -0.011 0.000 0.845 89 K HN -0.007 nan 8.250 nan 0.000 0.529 90 A N 1.629 124.444 122.820 -0.008 0.000 2.340 90 A HA 0.117 4.432 4.320 -0.008 0.000 0.268 90 A C 0.311 177.895 177.584 -0.000 0.000 1.100 90 A CA -0.364 51.668 52.037 -0.008 0.000 0.803 90 A CB 0.485 19.487 19.000 0.002 0.000 1.043 90 A HN 0.043 nan 8.150 nan 0.000 0.488 91 D N 0.210 120.605 120.400 -0.008 0.000 2.216 91 D HA 0.111 4.746 4.640 -0.008 0.000 0.208 91 D C -0.124 176.184 176.300 0.012 0.000 0.960 91 D CA 1.412 55.407 54.000 -0.007 0.000 0.861 91 D CB 0.455 41.238 40.800 -0.027 0.000 0.985 91 D HN 0.253 nan 8.370 nan 0.000 0.493 92 V N 1.654 121.575 119.914 0.012 0.000 2.623 92 V HA 0.322 4.437 4.120 -0.008 0.000 0.304 92 V C -0.418 175.702 176.094 0.042 0.000 1.054 92 V CA -0.588 61.727 62.300 0.025 0.000 0.882 92 V CB 2.167 33.990 31.823 -0.000 0.000 1.002 92 V HN -0.069 nan 8.190 nan 0.000 0.424 93 M N 4.588 124.243 119.600 0.093 0.000 2.238 93 M HA 0.715 5.191 4.480 -0.008 0.000 0.350 93 M C -1.004 175.380 176.300 0.140 0.000 1.138 93 M CA -0.709 54.690 55.300 0.165 0.000 1.040 93 M CB 1.995 34.764 32.600 0.282 0.000 1.639 93 M HN 0.399 nan 8.290 nan 0.000 0.451 94 V N 2.231 122.239 119.914 0.156 0.000 2.588 94 V HA 0.615 4.730 4.120 -0.008 0.000 0.304 94 V C -0.781 175.375 176.094 0.104 0.000 1.042 94 V CA -0.672 61.672 62.300 0.073 0.000 0.877 94 V CB 1.748 33.566 31.823 -0.008 0.000 0.996 94 V HN 0.929 nan 8.190 nan 0.000 0.425 95 E N 2.759 122.943 120.200 -0.026 0.000 2.367 95 E HA 0.625 4.970 4.350 -0.008 0.000 0.273 95 E C -0.767 175.664 176.600 -0.282 0.000 0.903 95 E CA -0.920 55.354 56.400 -0.210 0.000 0.764 95 E CB 1.819 31.404 29.700 -0.192 0.000 1.252 95 E HN 0.530 nan 8.360 nan 0.000 0.446 96 N N 1.876 120.270 118.700 -0.510 0.000 2.588 96 N HA 0.194 4.929 4.740 -0.008 0.000 0.298 96 N C -1.318 174.076 175.510 -0.193 0.000 1.718 96 N CA -0.515 52.334 53.050 -0.334 0.000 0.888 96 N CB -0.496 37.805 38.487 -0.310 0.000 1.389 96 N HN 0.370 nan 8.380 nan 0.000 0.491 97 F N 0.674 120.664 119.950 0.068 0.000 2.426 97 F HA 0.495 5.017 4.527 -0.008 0.000 0.309 97 F C 1.984 177.863 175.800 0.132 0.000 1.246 97 F CA -0.405 57.712 58.000 0.195 0.000 1.229 97 F CB 0.473 39.541 39.000 0.114 0.000 1.255 97 F HN 0.090 nan 8.300 nan 0.000 0.558 98 G N 0.537 109.554 108.800 0.360 0.000 2.664 98 G HA2 0.289 4.244 3.960 -0.008 0.000 0.242 98 G HA3 0.289 4.244 3.960 -0.008 0.000 0.242 98 G C -2.616 172.377 174.900 0.155 0.000 1.225 98 G CA -1.104 44.118 45.100 0.203 0.000 0.849 98 G HN 0.312 nan 8.290 nan 0.000 0.581 99 P HA 0.148 nan 4.420 nan 0.000 0.264 99 P C 0.944 178.291 177.300 0.078 0.000 1.193 99 P CA 1.174 64.326 63.100 0.088 0.000 0.763 99 P CB 0.933 32.680 31.700 0.079 0.000 0.810 100 G N 2.929 111.772 108.800 0.072 0.000 2.225 100 G HA2 -0.367 3.588 3.960 -0.008 0.000 0.254 100 G HA3 -0.367 3.588 3.960 -0.008 0.000 0.254 100 G C 1.176 176.098 174.900 0.036 0.000 0.988 100 G CA 0.605 45.737 45.100 0.054 0.000 0.625 100 G HN 0.693 nan 8.290 nan 0.000 0.527 101 A N -0.186 122.657 122.820 0.038 0.000 1.908 101 A HA 0.237 4.552 4.320 -0.008 0.000 0.218 101 A C 2.350 179.871 177.584 -0.105 0.000 1.181 101 A CA 2.315 54.323 52.037 -0.047 0.000 0.627 101 A CB -0.308 18.655 19.000 -0.062 0.000 0.818 101 A HN 1.207 nan 8.150 nan 0.000 0.445 102 L N -0.218 120.990 121.223 -0.025 0.000 2.156 102 L HA -0.084 4.251 4.340 -0.008 0.000 0.208 102 L C 1.531 178.446 176.870 0.075 0.000 1.095 102 L CA 1.920 56.753 54.840 -0.010 0.000 0.770 102 L CB -0.491 41.597 42.059 0.048 0.000 0.914 102 L HN 0.320 nan 8.230 nan 0.000 0.439 103 D N -0.408 120.035 120.400 0.071 0.000 2.097 103 D HA -0.167 4.468 4.640 -0.008 0.000 0.195 103 D C 2.224 178.540 176.300 0.026 0.000 0.989 103 D CA 1.102 55.143 54.000 0.068 0.000 0.827 103 D CB -0.127 40.707 40.800 0.057 0.000 0.966 103 D HN 0.322 nan 8.370 nan 0.000 0.456 104 R N 0.327 120.829 120.500 0.004 0.000 2.193 104 R HA -0.015 4.320 4.340 -0.008 0.000 0.229 104 R C 1.790 178.079 176.300 -0.019 0.000 1.110 104 R CA 0.757 56.846 56.100 -0.017 0.000 0.988 104 R CB -0.189 30.095 30.300 -0.027 0.000 0.871 104 R HN 0.350 nan 8.270 nan 0.000 0.458 105 M N -2.192 117.412 119.600 0.007 0.000 2.637 105 M HA 0.371 4.846 4.480 -0.008 0.000 0.286 105 M C 0.375 176.742 176.300 0.111 0.000 1.246 105 M CA 0.382 55.714 55.300 0.053 0.000 0.978 105 M CB 1.092 33.722 32.600 0.051 0.000 1.417 105 M HN 0.094 nan 8.290 nan 0.000 0.487 106 G N 1.239 110.029 108.800 -0.017 0.000 2.132 106 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.228 106 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.228 106 G C -0.491 174.147 174.900 -0.437 0.000 1.000 106 G CA -0.268 44.680 45.100 -0.253 0.000 0.693 106 G HN 0.583 nan 8.290 nan 0.000 0.515 107 F N 2.054 122.061 119.950 0.095 0.000 2.584 107 F HA 0.383 4.905 4.527 -0.008 0.000 0.328 107 F C 1.130 177.029 175.800 0.164 0.000 1.407 107 F CA -0.164 57.956 58.000 0.200 0.000 1.145 107 F CB 0.695 39.775 39.000 0.133 0.000 1.440 107 F HN 0.241 nan 8.300 nan 0.000 0.580 108 T N -2.826 111.879 114.554 0.251 0.000 2.802 108 T HA -0.113 4.232 4.350 -0.008 0.000 0.305 108 T C 1.275 176.169 174.700 0.323 0.000 1.053 108 T CA -0.564 61.678 62.100 0.236 0.000 1.058 108 T CB 0.987 69.943 68.868 0.147 0.000 0.988 108 T HN 0.670 nan 8.240 nan 0.000 0.539 109 W N 1.456 122.823 121.300 0.111 0.000 2.342 109 W HA -0.194 4.461 4.660 -0.008 0.000 0.297 109 W C 1.419 177.994 176.519 0.093 0.000 1.213 109 W CA 1.508 58.908 57.345 0.093 0.000 1.251 109 W CB -0.088 29.411 29.460 0.065 0.000 1.136 109 W HN 0.833 nan 8.180 nan 0.000 0.526 110 E N -0.279 119.898 120.200 -0.039 0.000 2.110 110 E HA -0.258 4.088 4.350 -0.008 0.000 0.193 110 E C 1.767 178.312 176.600 -0.092 0.000 0.988 110 E CA 1.758 58.055 56.400 -0.172 0.000 0.804 110 E CB -1.067 28.619 29.700 -0.025 0.000 0.745 110 E HN 0.334 nan 8.360 nan 0.000 0.458 111 Y N 0.643 120.879 120.300 -0.107 0.000 2.220 111 Y HA -0.064 4.481 4.550 -0.008 0.000 0.291 111 Y C 1.800 177.669 175.900 -0.053 0.000 1.129 111 Y CA 0.943 58.992 58.100 -0.085 0.000 1.161 111 Y CB -0.231 38.176 38.460 -0.088 0.000 0.997 111 Y HN -0.022 nan 8.280 nan 0.000 0.522 112 I N 0.077 120.625 120.570 -0.038 0.000 2.208 112 I HA -0.400 3.765 4.170 -0.008 0.000 0.245 112 I C 2.410 178.375 176.117 -0.255 0.000 1.097 112 I CA 1.731 62.991 61.300 -0.067 0.000 1.363 112 I CB -0.464 37.645 38.000 0.181 0.000 1.051 112 I HN 0.291 nan 8.210 nan 0.000 0.413 113 Q N 0.102 119.606 119.800 -0.494 0.000 2.135 113 Q HA -0.280 4.055 4.340 -0.008 0.000 0.204 113 Q C 2.184 178.008 176.000 -0.293 0.000 0.981 113 Q CA 1.725 57.212 55.803 -0.527 0.000 0.856 113 Q CB -0.183 28.113 28.738 -0.737 0.000 0.902 113 Q HN 0.517 nan 8.270 nan 0.000 0.425 114 E N 0.668 120.717 120.200 -0.251 0.000 2.051 114 E HA -0.195 4.151 4.350 -0.008 0.000 0.192 114 E C 1.975 178.461 176.600 -0.191 0.000 0.991 114 E CA 0.773 57.068 56.400 -0.175 0.000 0.799 114 E CB -0.001 29.637 29.700 -0.103 0.000 0.748 114 E HN 0.315 nan 8.360 nan 0.000 0.449 115 L N 0.136 121.189 121.223 -0.282 0.000 2.083 115 L HA -0.099 4.236 4.340 -0.008 0.000 0.209 115 L C 1.148 177.945 176.870 -0.121 0.000 1.083 115 L CA 0.666 55.374 54.840 -0.220 0.000 0.752 115 L CB -0.100 41.803 42.059 -0.260 0.000 0.899 115 L HN 0.097 nan 8.230 nan 0.000 0.433 116 N N -1.460 117.170 118.700 -0.118 0.000 2.629 116 N HA 0.163 4.898 4.740 -0.008 0.000 0.277 116 N C -2.327 173.134 175.510 -0.082 0.000 1.188 116 N CA -1.312 51.696 53.050 -0.071 0.000 0.835 116 N CB 1.470 39.938 38.487 -0.031 0.000 1.420 116 N HN -0.284 nan 8.380 nan 0.000 0.542 117 P HA 0.051 nan 4.420 nan 0.000 0.225 117 P C 0.721 178.006 177.300 -0.025 0.000 1.148 117 P CA 0.913 63.968 63.100 -0.075 0.000 0.779 117 P CB 0.419 32.084 31.700 -0.059 0.000 0.780 118 R N -1.308 119.186 120.500 -0.011 0.000 2.290 118 R HA 0.157 4.492 4.340 -0.008 0.000 0.197 118 R C 0.564 176.888 176.300 0.040 0.000 0.913 118 R CA -0.117 55.987 56.100 0.007 0.000 1.040 118 R CB -0.077 30.215 30.300 -0.014 0.000 0.992 118 R HN 0.082 nan 8.270 nan 0.000 0.500 119 V N 1.903 121.855 119.914 0.063 0.000 2.715 119 V HA 0.160 4.275 4.120 -0.008 0.000 0.299 119 V C -0.034 176.186 176.094 0.209 0.000 1.054 119 V CA -0.128 62.237 62.300 0.108 0.000 1.077 119 V CB 0.798 32.686 31.823 0.107 0.000 0.972 119 V HN 0.054 nan 8.190 nan 0.000 0.484 120 I N 6.683 127.341 120.570 0.147 0.000 2.353 120 I HA 0.324 4.490 4.170 -0.008 0.000 0.293 120 I C -0.531 175.648 176.117 0.102 0.000 0.992 120 I CA -0.461 60.911 61.300 0.120 0.000 1.268 120 I CB 1.571 39.595 38.000 0.039 0.000 1.387 120 I HN 0.430 nan 8.210 nan 0.000 0.478 121 L N 7.490 128.720 121.223 0.012 0.000 2.280 121 L HA 0.735 5.070 4.340 -0.008 0.000 0.287 121 L C -0.290 176.508 176.870 -0.120 0.000 1.023 121 L CA -0.217 54.608 54.840 -0.025 0.000 0.819 121 L CB 0.870 42.913 42.059 -0.027 0.000 1.212 121 L HN 0.657 nan 8.230 nan 0.000 0.420 122 A N 3.782 126.572 122.820 -0.049 0.000 2.331 122 A HA 0.830 5.145 4.320 -0.008 0.000 0.320 122 A C -0.514 177.039 177.584 -0.052 0.000 1.138 122 A CA -0.092 51.908 52.037 -0.061 0.000 0.790 122 A CB 1.076 20.053 19.000 -0.038 0.000 1.206 122 A HN 0.848 nan 8.150 nan 0.000 0.470 123 S N 1.233 116.894 115.700 -0.065 0.000 2.548 123 S HA 0.723 5.188 4.470 -0.008 0.000 0.286 123 S C -0.866 173.700 174.600 -0.058 0.000 1.098 123 S CA -0.625 57.539 58.200 -0.060 0.000 0.930 123 S CB 1.478 64.649 63.200 -0.049 0.000 1.070 123 S HN 0.835 nan 8.310 nan 0.000 0.480 124 V N 3.025 122.900 119.914 -0.066 0.000 2.427 124 V HA 0.532 4.647 4.120 -0.008 0.000 0.286 124 V C 0.034 176.097 176.094 -0.052 0.000 1.034 124 V CA -0.456 61.807 62.300 -0.061 0.000 0.893 124 V CB 1.058 32.840 31.823 -0.069 0.000 0.982 124 V HN 0.927 nan 8.190 nan 0.000 0.452 125 K N 2.355 122.721 120.400 -0.057 0.000 2.350 125 K HA 0.624 4.939 4.320 -0.008 0.000 0.241 125 K C 1.089 177.625 176.600 -0.107 0.000 0.994 125 K CA -0.330 55.924 56.287 -0.055 0.000 0.839 125 K CB 2.122 34.603 32.500 -0.031 0.000 1.244 125 K HN 0.624 nan 8.250 nan 0.000 0.443 126 G N 0.258 108.985 108.800 -0.122 0.000 2.456 126 G HA2 -0.045 3.910 3.960 -0.008 0.000 0.213 126 G HA3 -0.045 3.910 3.960 -0.008 0.000 0.213 126 G C -0.247 174.445 174.900 -0.346 0.000 1.215 126 G CA 0.914 45.876 45.100 -0.231 0.000 0.805 126 G HN 0.411 nan 8.290 nan 0.000 0.537 127 Y N -0.064 120.111 120.300 -0.208 0.000 2.528 127 Y HA 0.645 5.191 4.550 -0.008 0.000 0.335 127 Y C 0.647 176.473 175.900 -0.125 0.000 1.093 127 Y CA -0.929 57.014 58.100 -0.262 0.000 1.134 127 Y CB 1.717 39.888 38.460 -0.482 0.000 1.253 127 Y HN 0.316 nan 8.280 nan 0.000 0.478 128 A N 1.204 124.090 122.820 0.109 0.000 2.425 128 A HA 0.115 4.431 4.320 -0.008 0.000 0.242 128 A C 0.077 177.736 177.584 0.126 0.000 1.077 128 A CA -0.473 51.624 52.037 0.100 0.000 0.781 128 A CB -0.028 19.040 19.000 0.112 0.000 1.020 128 A HN 0.804 nan 8.150 nan 0.000 0.494 129 E N 0.300 120.545 120.200 0.075 0.000 2.417 129 E HA 0.338 4.683 4.350 -0.008 0.000 0.261 129 E C 1.192 177.839 176.600 0.078 0.000 1.000 129 E CA 1.043 57.484 56.400 0.069 0.000 0.919 129 E CB -0.042 29.680 29.700 0.037 0.000 0.955 129 E HN 1.308 nan 8.360 nan 0.000 0.455 130 G N 3.944 112.795 108.800 0.085 0.000 2.259 130 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.217 130 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.217 130 G C 0.185 175.131 174.900 0.076 0.000 1.001 130 G CA 0.094 45.233 45.100 0.065 0.000 0.627 130 G HN 0.745 nan 8.290 nan 0.000 0.501 131 H N 1.382 120.466 119.070 0.023 0.000 2.790 131 H HA 0.475 5.027 4.556 -0.008 0.000 0.358 131 H C 1.872 177.180 175.328 -0.034 0.000 1.103 131 H CA 0.900 56.948 56.048 0.001 0.000 1.426 131 H CB 1.311 31.091 29.762 0.030 0.000 1.424 131 H HN 0.365 nan 8.280 nan 0.000 0.599 132 A N 4.436 127.267 122.820 0.020 0.000 1.948 132 A HA -0.220 4.095 4.320 -0.008 0.000 0.220 132 A C 1.574 179.227 177.584 0.116 0.000 1.177 132 A CA 1.638 53.717 52.037 0.070 0.000 0.636 132 A CB -0.079 18.911 19.000 -0.016 0.000 0.815 132 A HN 0.744 nan 8.150 nan 0.000 0.449 133 N N -0.426 118.284 118.700 0.016 0.000 2.295 133 N HA 0.044 4.779 4.740 -0.008 0.000 0.221 133 N C 1.013 176.136 175.510 -0.645 0.000 1.129 133 N CA 0.342 52.998 53.050 -0.658 0.000 0.836 133 N CB 0.185 37.787 38.487 -1.474 0.000 1.040 133 N HN 0.738 nan 8.380 nan 0.000 0.494 134 E N 0.954 121.072 120.200 -0.136 0.000 2.284 134 E HA -0.230 4.116 4.350 -0.008 0.000 0.200 134 E C 1.076 177.685 176.600 0.016 0.000 1.008 134 E CA 1.133 57.544 56.400 0.018 0.000 0.829 134 E CB 0.080 29.852 29.700 0.119 0.000 0.744 134 E HN 0.574 nan 8.360 nan 0.000 0.491 135 H N -0.993 118.065 119.070 -0.019 0.000 2.575 135 H HA 0.181 4.733 4.556 -0.008 0.000 0.267 135 H C 0.649 175.979 175.328 0.003 0.000 0.966 135 H CA -0.268 55.779 56.048 -0.001 0.000 1.165 135 H CB -0.287 29.470 29.762 -0.009 0.000 1.433 135 H HN 0.078 nan 8.280 nan 0.000 0.544 136 L N 2.400 123.362 121.223 -0.436 0.000 2.380 136 L HA 0.156 4.491 4.340 -0.008 0.000 0.273 136 L C 0.261 177.089 176.870 -0.070 0.000 1.138 136 L CA -0.223 54.482 54.840 -0.226 0.000 0.832 136 L CB 0.941 42.856 42.059 -0.240 0.000 1.124 136 L HN 0.015 nan 8.230 nan 0.000 0.454 137 K N 2.939 123.302 120.400 -0.062 0.000 2.339 137 K HA 0.336 4.651 4.320 -0.008 0.000 0.286 137 K C -0.514 175.907 176.600 -0.298 0.000 1.050 137 K CA -0.214 55.975 56.287 -0.163 0.000 0.956 137 K CB 1.258 33.733 32.500 -0.041 0.000 0.990 137 K HN 0.405 nan 8.250 nan 0.000 0.475 138 V N 2.820 122.413 119.914 -0.535 0.000 2.709 138 V HA 0.584 4.700 4.120 -0.008 0.000 0.308 138 V C -1.697 173.936 176.094 -0.769 0.000 1.062 138 V CA -0.567 61.436 62.300 -0.495 0.000 0.901 138 V CB 0.831 32.459 31.823 -0.326 0.000 1.003 138 V HN 0.659 nan 8.190 nan 0.000 0.425 139 Y N 1.842 122.141 120.300 -0.001 0.000 2.634 139 Y HA 0.658 5.203 4.550 -0.008 0.000 0.340 139 Y C 1.164 177.065 175.900 0.001 0.000 1.058 139 Y CA -0.270 57.839 58.100 0.016 0.000 1.081 139 Y CB 1.150 39.648 38.460 0.064 0.000 1.295 139 Y HN 0.827 nan 8.280 nan 0.000 0.487 140 E N 1.070 121.381 120.200 0.185 0.000 2.831 140 E HA -0.387 3.959 4.350 -0.008 0.000 0.227 140 E C 1.222 177.852 176.600 0.049 0.000 0.895 140 E CA 2.798 59.251 56.400 0.088 0.000 1.313 140 E CB -0.535 29.218 29.700 0.088 0.000 1.338 140 E HN 0.777 nan 8.360 nan 0.000 0.485 141 N N -0.780 117.958 118.700 0.063 0.000 2.309 141 N HA -0.073 4.662 4.740 -0.008 0.000 0.182 141 N C 1.860 177.385 175.510 0.024 0.000 1.018 141 N CA 1.172 54.244 53.050 0.037 0.000 0.876 141 N CB -0.234 38.279 38.487 0.045 0.000 0.972 141 N HN 0.145 nan 8.380 nan 0.000 0.434 142 V N 1.391 121.326 119.914 0.034 0.000 2.343 142 V HA -0.198 3.917 4.120 -0.008 0.000 0.247 142 V C 2.392 178.452 176.094 -0.056 0.000 1.051 142 V CA 1.831 64.134 62.300 0.005 0.000 1.036 142 V CB -0.919 30.912 31.823 0.014 0.000 0.654 142 V HN 0.287 nan 8.190 nan 0.000 0.451 143 A N -0.854 121.913 122.820 -0.088 0.000 1.898 143 A HA -0.244 4.071 4.320 -0.008 0.000 0.216 143 A C 2.182 179.704 177.584 -0.104 0.000 1.181 143 A CA 1.629 53.573 52.037 -0.154 0.000 0.620 143 A CB -0.452 18.453 19.000 -0.157 0.000 0.819 143 A HN 0.611 nan 8.150 nan 0.000 0.442 144 Q N -0.857 118.910 119.800 -0.055 0.000 2.135 144 Q HA -0.219 4.116 4.340 -0.008 0.000 0.204 144 Q C 2.315 178.300 176.000 -0.024 0.000 0.981 144 Q CA 1.728 57.511 55.803 -0.034 0.000 0.856 144 Q CB -0.504 28.225 28.738 -0.014 0.000 0.902 144 Q HN 0.769 nan 8.270 nan 0.000 0.425 145 C N 0.317 119.607 119.300 -0.017 0.000 2.446 145 C HA -0.089 4.367 4.460 -0.008 0.000 0.277 145 C C 3.168 178.157 174.990 -0.001 0.000 1.275 145 C CA 1.091 60.109 59.018 0.001 0.000 1.727 145 C CB -0.974 26.774 27.740 0.014 0.000 2.010 145 C HN 0.659 nan 8.230 nan 0.000 0.486 146 S N 0.800 116.479 115.700 -0.035 0.000 2.423 146 S HA -0.008 4.458 4.470 -0.008 0.000 0.231 146 S C 1.714 176.295 174.600 -0.030 0.000 1.014 146 S CA 1.567 59.747 58.200 -0.033 0.000 0.965 146 S CB -0.544 62.546 63.200 -0.184 0.000 0.785 146 S HN 0.608 nan 8.310 nan 0.000 0.495 147 G N -0.512 108.254 108.800 -0.057 0.000 3.189 147 G HA2 0.477 4.432 3.960 -0.008 0.000 0.225 147 G HA3 0.477 4.432 3.960 -0.008 0.000 0.225 147 G C 0.974 175.867 174.900 -0.010 0.000 1.159 147 G CA -0.013 45.060 45.100 -0.044 0.000 0.763 147 G HN 1.312 nan 8.290 nan 0.000 0.549 148 G N -0.740 108.063 108.800 0.006 0.000 2.194 148 G HA2 -0.090 3.865 3.960 -0.008 0.000 0.236 148 G HA3 -0.090 3.865 3.960 -0.008 0.000 0.236 148 G C 1.405 176.318 174.900 0.022 0.000 0.987 148 G CA 0.984 46.097 45.100 0.022 0.000 0.635 148 G HN 1.074 nan 8.290 nan 0.000 0.520 149 A N 0.716 123.540 122.820 0.007 0.000 1.855 149 A HA 0.449 4.764 4.320 -0.008 0.000 0.215 149 A C 2.862 180.452 177.584 0.010 0.000 1.191 149 A CA 2.944 54.984 52.037 0.005 0.000 0.613 149 A CB -1.013 17.982 19.000 -0.008 0.000 0.829 149 A HN 1.779 nan 8.150 nan 0.000 0.442 150 A N -0.078 122.749 122.820 0.010 0.000 1.908 150 A HA 0.110 4.425 4.320 -0.008 0.000 0.218 150 A C 2.486 180.087 177.584 0.028 0.000 1.181 150 A CA 2.246 54.292 52.037 0.016 0.000 0.627 150 A CB -1.054 17.956 19.000 0.017 0.000 0.818 150 A HN 1.140 nan 8.150 nan 0.000 0.445 151 A N -0.611 122.232 122.820 0.037 0.000 2.019 151 A HA -0.050 4.265 4.320 -0.008 0.000 0.219 151 A C 2.146 179.770 177.584 0.068 0.000 1.164 151 A CA 2.250 54.318 52.037 0.053 0.000 0.644 151 A CB -0.937 18.096 19.000 0.055 0.000 0.805 151 A HN 0.852 nan 8.150 nan 0.000 0.449 152 T N -4.251 110.340 114.554 0.062 0.000 3.092 152 T HA 0.280 4.626 4.350 -0.008 0.000 0.258 152 T C 0.247 174.972 174.700 0.042 0.000 1.031 152 T CA 0.351 62.500 62.100 0.082 0.000 0.925 152 T CB -0.003 68.922 68.868 0.095 0.000 1.036 152 T HN 0.113 nan 8.240 nan 0.000 0.544 153 T N 1.554 116.117 114.554 0.014 0.000 2.807 153 T HA 0.703 5.048 4.350 -0.008 0.000 0.279 153 T C 0.442 175.121 174.700 -0.036 0.000 0.993 153 T CA 0.115 62.197 62.100 -0.030 0.000 0.970 153 T CB 1.337 70.188 68.868 -0.028 0.000 0.950 153 T HN 0.764 nan 8.240 nan 0.000 0.441 154 G N 2.275 111.015 108.800 -0.100 0.000 2.384 154 G HA2 0.052 4.007 3.960 -0.008 0.000 0.204 154 G HA3 0.052 4.007 3.960 -0.008 0.000 0.204 154 G C -1.467 173.294 174.900 -0.232 0.000 1.237 154 G CA -0.991 44.067 45.100 -0.070 0.000 1.060 154 G HN 0.574 nan 8.290 nan 0.000 0.514 155 F N 0.294 120.133 119.950 -0.185 0.000 2.523 155 F HA 0.534 5.056 4.527 -0.007 0.000 0.329 155 F C 1.475 177.127 175.800 -0.246 0.000 1.061 155 F CA 0.087 57.850 58.000 -0.394 0.000 0.967 155 F CB 1.368 39.954 39.000 -0.691 0.000 1.218 155 F HN 0.758 nan 8.300 nan 0.000 0.480 156 W N -0.051 121.397 121.300 0.245 0.000 2.392 156 W HA -0.094 4.562 4.660 -0.007 0.000 0.279 156 W C 0.955 177.551 176.519 0.129 0.000 1.225 156 W CA 1.091 58.525 57.345 0.148 0.000 1.233 156 W CB -0.762 28.771 29.460 0.122 0.000 1.122 156 W HN 0.400 nan 8.180 nan 0.000 0.561 157 D N -0.390 119.954 120.400 -0.094 0.000 2.424 157 D HA 0.309 4.944 4.640 -0.008 0.000 0.220 157 D C 0.736 177.018 176.300 -0.030 0.000 1.150 157 D CA 0.141 54.154 54.000 0.022 0.000 0.831 157 D CB -0.237 40.591 40.800 0.047 0.000 0.981 157 D HN 0.174 nan 8.370 nan 0.000 0.500 158 G N 0.440 109.227 108.800 -0.023 0.000 3.015 158 G HA2 0.623 4.578 3.960 -0.008 0.000 0.281 158 G HA3 0.623 4.578 3.960 -0.008 0.000 0.281 158 G C -2.886 172.030 174.900 0.027 0.000 1.386 158 G CA -1.358 43.738 45.100 -0.007 0.000 0.959 158 G HN -0.056 nan 8.290 nan 0.000 0.522 159 P HA 0.390 nan 4.420 nan 0.000 0.278 159 P C -2.778 174.544 177.300 0.037 0.000 1.266 159 P CA -1.480 61.639 63.100 0.032 0.000 0.807 159 P CB 0.465 32.179 31.700 0.023 0.000 1.094 160 P HA 0.092 nan 4.420 nan 0.000 0.265 160 P C -0.501 176.814 177.300 0.025 0.000 1.187 160 P CA 0.810 63.931 63.100 0.034 0.000 0.766 160 P CB -0.022 31.698 31.700 0.035 0.000 0.820 161 T N 1.629 116.194 114.554 0.018 0.000 2.879 161 T HA 0.392 4.737 4.350 -0.008 0.000 0.290 161 T C -0.082 174.620 174.700 0.003 0.000 0.993 161 T CA -0.663 61.443 62.100 0.011 0.000 0.975 161 T CB 0.961 69.835 68.868 0.010 0.000 0.981 161 T HN 0.284 nan 8.240 nan 0.000 0.439 162 V N 1.646 121.562 119.914 0.004 0.000 2.924 162 V HA 0.644 4.760 4.120 -0.008 0.000 0.305 162 V C 0.647 176.736 176.094 -0.009 0.000 1.073 162 V CA -0.567 61.734 62.300 0.001 0.000 1.098 162 V CB 1.353 33.180 31.823 0.008 0.000 1.000 162 V HN 0.834 nan 8.190 nan 0.000 0.484 163 S N 2.836 118.528 115.700 -0.013 0.000 2.565 163 S HA 0.502 4.967 4.470 -0.008 0.000 0.274 163 S C 1.379 175.968 174.600 -0.018 0.000 1.309 163 S CA 0.074 58.261 58.200 -0.022 0.000 1.043 163 S CB 0.964 64.150 63.200 -0.024 0.000 0.939 163 S HN 1.396 nan 8.310 nan 0.000 0.504 164 G N 3.112 111.897 108.800 -0.024 0.000 2.432 164 G HA2 0.141 4.097 3.960 -0.008 0.000 0.219 164 G HA3 0.141 4.097 3.960 -0.008 0.000 0.219 164 G C 0.610 175.498 174.900 -0.021 0.000 1.135 164 G CA 0.562 45.648 45.100 -0.023 0.000 0.767 164 G HN 1.054 nan 8.290 nan 0.000 0.550 165 A N 0.144 122.951 122.820 -0.020 0.000 2.445 165 A HA 0.613 4.928 4.320 -0.008 0.000 0.242 165 A C 0.962 178.546 177.584 -0.000 0.000 1.075 165 A CA 0.367 52.397 52.037 -0.011 0.000 0.777 165 A CB 0.474 19.465 19.000 -0.015 0.000 1.013 165 A HN 0.965 nan 8.150 nan 0.000 0.493 166 A N 2.571 125.400 122.820 0.015 0.000 3.063 166 A HA 0.395 4.710 4.320 -0.008 0.000 0.263 166 A C 1.067 178.666 177.584 0.025 0.000 1.736 166 A CA -0.337 51.715 52.037 0.024 0.000 1.408 166 A CB -0.892 18.138 19.000 0.051 0.000 1.108 166 A HN 0.863 nan 8.150 nan 0.000 0.621 167 L N 0.233 121.463 121.223 0.011 0.000 2.127 167 L HA -0.190 4.145 4.340 -0.008 0.000 0.211 167 L C 2.572 179.437 176.870 -0.009 0.000 1.089 167 L CA 1.600 56.443 54.840 0.004 0.000 0.757 167 L CB -0.271 41.782 42.059 -0.009 0.000 0.899 167 L HN 0.681 nan 8.230 nan 0.000 0.434 168 G N -0.840 107.954 108.800 -0.010 0.000 2.473 168 G HA2 -0.153 3.802 3.960 -0.008 0.000 0.212 168 G HA3 -0.153 3.802 3.960 -0.008 0.000 0.212 168 G C 0.996 175.891 174.900 -0.008 0.000 1.211 168 G CA 0.414 45.499 45.100 -0.025 0.000 0.813 168 G HN 0.214 nan 8.290 nan 0.000 0.541 169 D N 0.618 121.026 120.400 0.013 0.000 2.128 169 D HA 0.013 4.649 4.640 -0.008 0.000 0.213 169 D C 2.911 179.227 176.300 0.027 0.000 0.983 169 D CA 1.224 55.231 54.000 0.013 0.000 0.889 169 D CB -0.680 40.119 40.800 -0.002 0.000 1.018 169 D HN 0.150 nan 8.370 nan 0.000 0.448 170 S N 0.560 116.296 115.700 0.060 0.000 2.383 170 S HA -0.193 4.272 4.470 -0.008 0.000 0.229 170 S C 1.686 176.346 174.600 0.100 0.000 1.030 170 S CA 1.258 59.525 58.200 0.111 0.000 1.002 170 S CB -0.399 62.907 63.200 0.175 0.000 0.829 170 S HN 0.240 nan 8.310 nan 0.000 0.467 171 N N 1.484 120.239 118.700 0.092 0.000 2.104 171 N HA -0.096 4.639 4.740 -0.008 0.000 0.190 171 N C 1.616 177.246 175.510 0.201 0.000 1.024 171 N CA 1.969 55.105 53.050 0.144 0.000 0.853 171 N CB -0.449 38.101 38.487 0.106 0.000 1.008 171 N HN 0.220 nan 8.380 nan 0.000 0.424 172 S N -0.972 114.778 115.700 0.083 0.000 2.382 172 S HA -0.021 4.444 4.470 -0.008 0.000 0.228 172 S C 1.937 176.585 174.600 0.080 0.000 1.027 172 S CA 1.104 59.333 58.200 0.047 0.000 0.991 172 S CB -0.937 62.248 63.200 -0.024 0.000 0.823 172 S HN 0.642 nan 8.310 nan 0.000 0.469 173 G N 1.821 110.660 108.800 0.064 0.000 2.418 173 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.217 173 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.217 173 G C 1.354 176.296 174.900 0.070 0.000 1.158 173 G CA 0.847 45.977 45.100 0.051 0.000 0.771 173 G HN 0.304 nan 8.290 nan 0.000 0.545 174 M N 0.099 119.757 119.600 0.096 0.000 2.132 174 M HA 0.024 4.499 4.480 -0.008 0.000 0.263 174 M C 2.196 178.512 176.300 0.026 0.000 1.065 174 M CA 1.144 56.488 55.300 0.073 0.000 1.122 174 M CB -1.355 31.287 32.600 0.069 0.000 1.365 174 M HN 0.308 nan 8.290 nan 0.000 0.411 175 H N -0.100 118.984 119.070 0.024 0.000 2.352 175 H HA -0.141 4.410 4.556 -0.008 0.000 0.299 175 H C 1.885 177.212 175.328 -0.002 0.000 1.097 175 H CA 1.642 57.695 56.048 0.009 0.000 1.311 175 H CB -0.215 29.545 29.762 -0.002 0.000 1.377 175 H HN 0.144 nan 8.280 nan 0.000 0.504 176 L N -0.058 121.227 121.223 0.104 0.000 2.093 176 L HA -0.124 4.212 4.340 -0.008 0.000 0.208 176 L C 2.315 179.193 176.870 0.014 0.000 1.085 176 L CA 1.422 56.286 54.840 0.039 0.000 0.755 176 L CB -0.491 41.575 42.059 0.012 0.000 0.904 176 L HN 0.329 nan 8.230 nan 0.000 0.435 177 M N -1.238 118.371 119.600 0.015 0.000 2.149 177 M HA -0.247 4.228 4.480 -0.008 0.000 0.261 177 M C 2.151 178.440 176.300 -0.017 0.000 1.064 177 M CA 1.869 57.169 55.300 -0.001 0.000 1.102 177 M CB -0.150 32.460 32.600 0.017 0.000 1.369 177 M HN 0.303 nan 8.290 nan 0.000 0.408 178 I N -0.280 120.278 120.570 -0.021 0.000 2.163 178 I HA -0.239 3.926 4.170 -0.008 0.000 0.243 178 I C 2.517 178.625 176.117 -0.015 0.000 1.085 178 I CA 1.507 62.788 61.300 -0.032 0.000 1.347 178 I CB -1.138 36.834 38.000 -0.047 0.000 1.044 178 I HN 0.459 nan 8.210 nan 0.000 0.408 179 G N 1.123 109.922 108.800 -0.001 0.000 2.446 179 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.217 179 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.217 179 G C 1.695 176.586 174.900 -0.015 0.000 1.168 179 G CA 0.798 45.895 45.100 -0.005 0.000 0.771 179 G HN 0.325 nan 8.290 nan 0.000 0.551 180 I N 0.282 120.842 120.570 -0.018 0.000 2.179 180 I HA -0.127 4.039 4.170 -0.008 0.000 0.242 180 I C 2.726 178.832 176.117 -0.018 0.000 1.088 180 I CA 0.729 62.017 61.300 -0.021 0.000 1.357 180 I CB -0.196 37.791 38.000 -0.022 0.000 1.051 180 I HN 0.123 nan 8.210 nan 0.000 0.409 181 L N 0.328 121.538 121.223 -0.021 0.000 2.093 181 L HA -0.184 4.151 4.340 -0.008 0.000 0.208 181 L C 2.832 179.700 176.870 -0.004 0.000 1.085 181 L CA 1.183 56.011 54.840 -0.020 0.000 0.755 181 L CB -0.719 41.318 42.059 -0.038 0.000 0.904 181 L HN 0.246 nan 8.230 nan 0.000 0.435 182 A N 0.154 122.971 122.820 -0.006 0.000 1.902 182 A HA -0.186 4.129 4.320 -0.008 0.000 0.217 182 A C 2.529 180.120 177.584 0.012 0.000 1.181 182 A CA 1.787 53.826 52.037 0.004 0.000 0.623 182 A CB -0.669 18.331 19.000 -0.000 0.000 0.818 182 A HN 0.401 nan 8.150 nan 0.000 0.443 183 A N -0.421 122.401 122.820 0.003 0.000 1.930 183 A HA 0.011 4.326 4.320 -0.008 0.000 0.217 183 A C 2.151 179.740 177.584 0.008 0.000 1.175 183 A CA 1.363 53.403 52.037 0.004 0.000 0.627 183 A CB -0.546 18.449 19.000 -0.009 0.000 0.815 183 A HN 0.472 nan 8.150 nan 0.000 0.443 184 L N -0.696 120.529 121.223 0.004 0.000 2.046 184 L HA -0.176 4.159 4.340 -0.008 0.000 0.208 184 L C 2.705 179.613 176.870 0.064 0.000 1.077 184 L CA 1.260 56.096 54.840 -0.006 0.000 0.747 184 L CB -0.482 41.576 42.059 -0.002 0.000 0.896 184 L HN 0.361 nan 8.230 nan 0.000 0.432 185 E N 0.137 120.400 120.200 0.106 0.000 2.051 185 E HA -0.237 4.109 4.350 -0.008 0.000 0.192 185 E C 2.209 178.890 176.600 0.134 0.000 0.991 185 E CA 1.306 57.803 56.400 0.162 0.000 0.799 185 E CB -0.176 29.567 29.700 0.073 0.000 0.748 185 E HN 0.491 nan 8.360 nan 0.000 0.449 186 I N 0.718 121.331 120.570 0.071 0.000 2.493 186 I HA -0.233 3.933 4.170 -0.008 0.000 0.254 186 I C 2.626 178.774 176.117 0.051 0.000 1.160 186 I CA 0.707 62.041 61.300 0.057 0.000 1.445 186 I CB 0.025 38.048 38.000 0.039 0.000 1.086 186 I HN -0.014 nan 8.210 nan 0.000 0.433 187 R N -0.229 120.284 120.500 0.022 0.000 2.115 187 R HA -0.201 4.135 4.340 -0.008 0.000 0.230 187 R C 2.285 178.559 176.300 -0.043 0.000 1.111 187 R CA 1.205 57.290 56.100 -0.026 0.000 0.976 187 R CB -0.293 29.961 30.300 -0.078 0.000 0.870 187 R HN 0.476 nan 8.270 nan 0.000 0.445 188 H N 0.161 119.233 119.070 0.005 0.000 2.426 188 H HA -0.126 4.425 4.556 -0.008 0.000 0.298 188 H C 1.601 176.931 175.328 0.003 0.000 1.107 188 H CA 1.733 57.781 56.048 0.001 0.000 1.298 188 H CB 0.288 30.047 29.762 -0.005 0.000 1.377 188 H HN 0.236 nan 8.280 nan 0.000 0.519 189 K N -0.578 119.895 120.400 0.121 0.000 2.168 189 K HA -0.022 4.293 4.320 -0.008 0.000 0.201 189 K C 2.315 178.942 176.600 0.046 0.000 1.049 189 K CA 1.213 57.543 56.287 0.071 0.000 0.974 189 K CB 0.248 32.783 32.500 0.058 0.000 0.792 189 K HN 0.254 nan 8.250 nan 0.000 0.463 190 T N -2.732 111.846 114.554 0.039 0.000 3.054 190 T HA 0.129 4.475 4.350 -0.008 0.000 0.259 190 T C 1.610 176.322 174.700 0.020 0.000 1.092 190 T CA 0.595 62.713 62.100 0.030 0.000 1.121 190 T CB 0.154 69.043 68.868 0.035 0.000 0.912 190 T HN 0.307 nan 8.240 nan 0.000 0.489 191 G N 1.708 110.514 108.800 0.011 0.000 2.168 191 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.263 191 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.263 191 G C 0.093 174.991 174.900 -0.002 0.000 0.977 191 G CA 0.091 45.189 45.100 -0.004 0.000 0.659 191 G HN 0.666 nan 8.290 nan 0.000 0.533 192 R N -0.092 120.417 120.500 0.014 0.000 2.750 192 R HA 0.651 4.986 4.340 -0.008 0.000 0.281 192 R C 0.616 176.955 176.300 0.066 0.000 0.972 192 R CA -0.110 56.011 56.100 0.035 0.000 0.912 192 R CB 1.322 31.650 30.300 0.047 0.000 1.187 192 R HN 0.377 nan 8.270 nan 0.000 0.464 193 G N 0.634 109.499 108.800 0.108 0.000 2.537 193 G HA2 0.384 4.340 3.960 -0.008 0.000 0.273 193 G HA3 0.384 4.340 3.960 -0.008 0.000 0.273 193 G C -0.583 174.497 174.900 0.299 0.000 1.189 193 G CA -0.184 45.025 45.100 0.181 0.000 0.881 193 G HN 0.363 nan 8.290 nan 0.000 0.535 194 Q N -0.785 119.146 119.800 0.219 0.000 2.528 194 Q HA 0.341 4.677 4.340 -0.008 0.000 0.289 194 Q C -0.774 175.065 176.000 -0.269 0.000 1.091 194 Q CA -0.893 54.974 55.803 0.108 0.000 0.797 194 Q CB 2.736 31.492 28.738 0.031 0.000 1.466 194 Q HN 0.405 nan 8.270 nan 0.000 0.436 195 K N 1.184 121.213 120.400 -0.618 0.000 2.201 195 K HA 0.491 4.806 4.320 -0.008 0.000 0.278 195 K C -1.407 174.983 176.600 -0.351 0.000 1.027 195 K CA -0.257 55.562 56.287 -0.780 0.000 0.909 195 K CB 1.407 33.226 32.500 -1.135 0.000 1.062 195 K HN 0.336 nan 8.250 nan 0.000 0.465 196 V N 2.406 122.170 119.914 -0.250 0.000 2.709 196 V HA 0.802 4.917 4.120 -0.008 0.000 0.308 196 V C -1.637 174.388 176.094 -0.115 0.000 1.062 196 V CA -0.395 61.820 62.300 -0.140 0.000 0.901 196 V CB 1.798 33.569 31.823 -0.087 0.000 1.003 196 V HN 0.905 nan 8.190 nan 0.000 0.425 197 A N 5.107 127.878 122.820 -0.082 0.000 2.515 197 A HA 0.903 5.219 4.320 -0.008 0.000 0.298 197 A C -1.643 175.918 177.584 -0.040 0.000 1.059 197 A CA -0.554 51.445 52.037 -0.063 0.000 0.698 197 A CB 2.301 21.262 19.000 -0.065 0.000 1.289 197 A HN 1.126 nan 8.150 nan 0.000 0.404 198 V N 1.446 121.338 119.914 -0.037 0.000 2.483 198 V HA 0.656 4.772 4.120 -0.008 0.000 0.297 198 V C 0.441 176.498 176.094 -0.062 0.000 1.027 198 V CA -0.308 61.969 62.300 -0.037 0.000 0.855 198 V CB 1.454 33.271 31.823 -0.010 0.000 0.995 198 V HN 1.370 nan 8.190 nan 0.000 0.424 199 A N 5.176 127.949 122.820 -0.078 0.000 2.331 199 A HA 0.594 4.909 4.320 -0.008 0.000 0.283 199 A C 1.096 178.583 177.584 -0.162 0.000 1.142 199 A CA -0.402 51.567 52.037 -0.113 0.000 0.812 199 A CB 0.601 19.542 19.000 -0.097 0.000 1.074 199 A HN 0.903 nan 8.150 nan 0.000 0.497 200 M N 0.747 120.230 119.600 -0.194 0.000 2.149 200 M HA -0.228 4.248 4.480 -0.008 0.000 0.261 200 M C 2.262 178.417 176.300 -0.242 0.000 1.064 200 M CA 2.090 57.268 55.300 -0.203 0.000 1.102 200 M CB -0.325 32.156 32.600 -0.199 0.000 1.369 200 M HN 1.002 nan 8.290 nan 0.000 0.408 201 Q N 0.750 120.350 119.800 -0.333 0.000 2.096 201 Q HA -0.232 4.103 4.340 -0.008 0.000 0.204 201 Q C 1.141 177.031 176.000 -0.184 0.000 0.982 201 Q CA 1.931 57.549 55.803 -0.307 0.000 0.850 201 Q CB 0.040 28.508 28.738 -0.449 0.000 0.901 201 Q HN 0.464 nan 8.270 nan 0.000 0.422 202 D N -0.038 120.263 120.400 -0.165 0.000 2.149 202 D HA -0.061 4.574 4.640 -0.008 0.000 0.201 202 D C 1.673 177.844 176.300 -0.215 0.000 0.972 202 D CA 1.180 55.102 54.000 -0.130 0.000 0.835 202 D CB -0.247 40.499 40.800 -0.090 0.000 0.966 202 D HN 0.394 nan 8.370 nan 0.000 0.476 203 A N 0.612 123.249 122.820 -0.306 0.000 1.902 203 A HA -0.126 4.190 4.320 -0.008 0.000 0.217 203 A C 2.465 179.850 177.584 -0.332 0.000 1.181 203 A CA 1.137 52.844 52.037 -0.550 0.000 0.623 203 A CB -0.742 17.986 19.000 -0.453 0.000 0.818 203 A HN 0.133 nan 8.150 nan 0.000 0.443 204 V N -0.003 119.796 119.914 -0.192 0.000 2.295 204 V HA -0.266 3.849 4.120 -0.008 0.000 0.246 204 V C 2.563 178.609 176.094 -0.079 0.000 1.049 204 V CA 1.978 64.213 62.300 -0.109 0.000 1.024 204 V CB -0.802 30.963 31.823 -0.096 0.000 0.648 204 V HN 0.572 nan 8.190 nan 0.000 0.447 205 L N 0.239 121.413 121.223 -0.083 0.000 2.043 205 L HA -0.269 4.066 4.340 -0.008 0.000 0.212 205 L C 2.500 179.354 176.870 -0.028 0.000 1.075 205 L CA 2.146 56.961 54.840 -0.042 0.000 0.752 205 L CB -0.748 41.293 42.059 -0.031 0.000 0.891 205 L HN 0.506 nan 8.230 nan 0.000 0.432 206 N N 0.269 118.939 118.700 -0.051 0.000 2.094 206 N HA -0.215 4.520 4.740 -0.008 0.000 0.191 206 N C 1.807 177.339 175.510 0.037 0.000 1.023 206 N CA 1.156 54.209 53.050 0.004 0.000 0.857 206 N CB 0.022 38.525 38.487 0.027 0.000 1.013 206 N HN 0.335 nan 8.380 nan 0.000 0.426 207 L N 0.948 122.187 121.223 0.025 0.000 2.492 207 L HA 0.011 4.347 4.340 -0.008 0.000 0.223 207 L C 1.533 178.414 176.870 0.020 0.000 1.132 207 L CA 0.277 55.140 54.840 0.037 0.000 0.850 207 L CB 0.149 42.233 42.059 0.043 0.000 0.966 207 L HN 0.166 nan 8.230 nan 0.000 0.454 208 V N -4.023 115.899 119.914 0.013 0.000 3.099 208 V HA 0.157 4.272 4.120 -0.008 0.000 0.356 208 V C 1.949 178.059 176.094 0.026 0.000 1.364 208 V CA -0.205 62.106 62.300 0.019 0.000 1.229 208 V CB -0.114 31.720 31.823 0.018 0.000 1.227 208 V HN 0.302 nan 8.190 nan 0.000 0.493 209 R N 1.680 122.195 120.500 0.025 0.000 2.119 209 R HA -0.187 4.149 4.340 -0.008 0.000 0.246 209 R C 2.152 178.471 176.300 0.031 0.000 1.146 209 R CA 2.746 58.862 56.100 0.026 0.000 0.962 209 R CB -0.414 29.902 30.300 0.026 0.000 0.863 209 R HN 0.843 nan 8.270 nan 0.000 0.442 210 I N -1.143 119.447 120.570 0.034 0.000 2.423 210 I HA -0.203 3.962 4.170 -0.008 0.000 0.254 210 I C 1.257 177.414 176.117 0.066 0.000 1.151 210 I CA 1.357 62.684 61.300 0.045 0.000 1.421 210 I CB -0.281 37.745 38.000 0.044 0.000 1.079 210 I HN -0.021 nan 8.210 nan 0.000 0.431 211 K N 1.009 121.449 120.400 0.067 0.000 2.305 211 K HA 0.078 4.394 4.320 -0.008 0.000 0.199 211 K C 2.003 178.639 176.600 0.060 0.000 1.047 211 K CA 0.811 57.149 56.287 0.085 0.000 0.976 211 K CB -0.305 32.245 32.500 0.084 0.000 0.765 211 K HN 0.339 nan 8.250 nan 0.000 0.474 212 L N 1.525 122.773 121.223 0.042 0.000 2.179 212 L HA 0.040 4.375 4.340 -0.008 0.000 0.208 212 L C 2.482 179.365 176.870 0.022 0.000 1.096 212 L CA 1.243 56.101 54.840 0.030 0.000 0.779 212 L CB -0.305 41.769 42.059 0.025 0.000 0.922 212 L HN 0.020 nan 8.230 nan 0.000 0.443 213 R N -0.262 120.253 120.500 0.026 0.000 2.094 213 R HA -0.208 4.127 4.340 -0.008 0.000 0.239 213 R C 1.738 178.046 176.300 0.013 0.000 1.137 213 R CA 2.241 58.353 56.100 0.018 0.000 0.943 213 R CB -0.444 29.871 30.300 0.025 0.000 0.850 213 R HN 0.379 nan 8.270 nan 0.000 0.433 214 D N 0.038 120.457 120.400 0.031 0.000 2.144 214 D HA -0.171 4.464 4.640 -0.008 0.000 0.199 214 D C 1.915 178.196 176.300 -0.032 0.000 0.984 214 D CA 1.052 55.056 54.000 0.005 0.000 0.834 214 D CB -0.271 40.566 40.800 0.061 0.000 0.955 214 D HN 0.255 nan 8.370 nan 0.000 0.465 215 Q N 0.905 120.704 119.800 -0.003 0.000 2.084 215 Q HA -0.147 4.189 4.340 -0.008 0.000 0.202 215 Q C 1.942 177.932 176.000 -0.016 0.000 0.978 215 Q CA 1.538 57.338 55.803 -0.004 0.000 0.844 215 Q CB -0.150 28.597 28.738 0.015 0.000 0.898 215 Q HN 0.360 nan 8.270 nan 0.000 0.426 216 Q N -0.629 119.162 119.800 -0.014 0.000 2.079 216 Q HA -0.086 4.249 4.340 -0.008 0.000 0.200 216 Q C 2.222 178.201 176.000 -0.035 0.000 0.974 216 Q CA 1.224 57.016 55.803 -0.019 0.000 0.840 216 Q CB -0.100 28.631 28.738 -0.012 0.000 0.898 216 Q HN 0.324 nan 8.270 nan 0.000 0.430 217 R N 0.315 120.787 120.500 -0.047 0.000 2.091 217 R HA -0.172 4.163 4.340 -0.008 0.000 0.238 217 R C 2.284 178.521 176.300 -0.104 0.000 1.136 217 R CA 1.174 57.231 56.100 -0.072 0.000 0.959 217 R CB -0.420 29.832 30.300 -0.080 0.000 0.856 217 R HN 0.159 nan 8.270 nan 0.000 0.437 218 L N 1.535 122.689 121.223 -0.116 0.000 2.027 218 L HA -0.138 4.198 4.340 -0.008 0.000 0.206 218 L C 1.752 178.581 176.870 -0.069 0.000 1.074 218 L CA 1.819 56.582 54.840 -0.128 0.000 0.745 218 L CB -0.409 41.593 42.059 -0.095 0.000 0.898 218 L HN 0.120 nan 8.230 nan 0.000 0.433 219 E N -0.760 119.415 120.200 -0.042 0.000 2.077 219 E HA -0.233 4.112 4.350 -0.008 0.000 0.193 219 E C 2.280 178.861 176.600 -0.030 0.000 0.989 219 E CA 1.353 57.739 56.400 -0.025 0.000 0.800 219 E CB -0.094 29.597 29.700 -0.015 0.000 0.746 219 E HN 0.480 nan 8.360 nan 0.000 0.452 220 R N -0.331 120.146 120.500 -0.039 0.000 2.119 220 R HA -0.047 4.289 4.340 -0.008 0.000 0.222 220 R C 2.288 178.560 176.300 -0.046 0.000 1.088 220 R CA 1.711 57.788 56.100 -0.038 0.000 0.984 220 R CB 0.052 30.330 30.300 -0.038 0.000 0.884 220 R HN 0.245 nan 8.270 nan 0.000 0.447 221 T N -5.254 109.260 114.554 -0.066 0.000 2.958 221 T HA 0.226 4.571 4.350 -0.008 0.000 0.256 221 T C 1.348 175.997 174.700 -0.085 0.000 0.983 221 T CA 0.436 62.490 62.100 -0.076 0.000 0.924 221 T CB 1.180 69.990 68.868 -0.097 0.000 1.136 221 T HN 0.297 nan 8.240 nan 0.000 0.506 222 G N 1.431 110.178 108.800 -0.087 0.000 2.162 222 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.260 222 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.260 222 G C -0.081 174.737 174.900 -0.137 0.000 0.976 222 G CA 0.513 45.572 45.100 -0.067 0.000 0.655 222 G HN 0.864 nan 8.290 nan 0.000 0.533 223 I N -0.668 119.720 120.570 -0.304 0.000 2.918 223 I HA 0.593 4.758 4.170 -0.008 0.000 0.301 223 I C -1.174 174.480 176.117 -0.772 0.000 1.312 223 I CA -1.347 59.577 61.300 -0.627 0.000 1.007 223 I CB 1.738 39.536 38.000 -0.336 0.000 1.281 223 I HN -0.040 nan 8.210 nan 0.000 0.440 224 L N 7.063 127.501 121.223 -1.307 0.000 2.417 224 L HA 0.494 4.829 4.340 -0.008 0.000 0.259 224 L C 0.888 177.546 176.870 -0.354 0.000 1.023 224 L CA -0.319 54.090 54.840 -0.719 0.000 0.901 224 L CB 1.553 43.090 42.059 -0.871 0.000 1.227 224 L HN 0.777 nan 8.230 nan 0.000 0.454 225 A N 1.918 124.645 122.820 -0.154 0.000 2.015 225 A HA -0.121 4.194 4.320 -0.008 0.000 0.219 225 A C 2.022 179.619 177.584 0.022 0.000 1.163 225 A CA 1.342 53.343 52.037 -0.061 0.000 0.646 225 A CB -0.118 18.847 19.000 -0.058 0.000 0.806 225 A HN 0.792 nan 8.150 nan 0.000 0.448 226 E N -1.065 119.214 120.200 0.131 0.000 2.435 226 E HA -0.072 4.274 4.350 -0.008 0.000 0.195 226 E C -0.509 176.216 176.600 0.209 0.000 1.029 226 E CA -0.083 56.404 56.400 0.144 0.000 0.865 226 E CB -0.422 29.450 29.700 0.287 0.000 0.833 226 E HN 0.521 nan 8.360 nan 0.000 0.510 227 Y N 1.565 121.935 120.300 0.115 0.000 2.336 227 Y HA 0.158 4.704 4.550 -0.007 0.000 0.331 227 Y C -1.260 174.699 175.900 0.098 0.000 1.211 227 Y CA -2.088 56.128 58.100 0.193 0.000 1.346 227 Y CB 0.628 39.326 38.460 0.396 0.000 1.271 227 Y HN -0.105 nan 8.280 nan 0.000 0.538 228 P HA -0.212 nan 4.420 nan 0.000 0.217 228 P C 0.886 178.111 177.300 -0.126 0.000 1.148 228 P CA 1.659 64.691 63.100 -0.113 0.000 0.828 228 P CB 0.305 31.895 31.700 -0.184 0.000 0.783 229 Q N -0.864 118.874 119.800 -0.103 0.000 2.291 229 Q HA -0.036 4.299 4.340 -0.008 0.000 0.206 229 Q C 2.119 178.098 176.000 -0.036 0.000 0.976 229 Q CA 1.590 57.247 55.803 -0.243 0.000 0.875 229 Q CB -1.010 27.383 28.738 -0.575 0.000 0.927 229 Q HN 0.216 nan 8.270 nan 0.000 0.450 230 A N 0.181 123.137 122.820 0.226 0.000 2.119 230 A HA -0.081 4.234 4.320 -0.008 0.000 0.216 230 A C 1.001 178.590 177.584 0.008 0.000 1.152 230 A CA 0.032 52.192 52.037 0.205 0.000 0.708 230 A CB -0.175 18.945 19.000 0.200 0.000 0.805 230 A HN 0.338 nan 8.150 nan 0.000 0.460 231 Q N 1.173 120.934 119.800 -0.066 0.000 2.293 231 Q HA 0.244 4.579 4.340 -0.008 0.000 0.263 231 Q C -2.569 173.371 176.000 -0.099 0.000 1.002 231 Q CA -2.152 53.573 55.803 -0.129 0.000 0.910 231 Q CB 0.551 29.150 28.738 -0.231 0.000 1.185 231 Q HN 0.132 nan 8.270 nan 0.000 0.401 232 P HA -0.068 nan 4.420 nan 0.000 0.263 232 P C -1.098 176.152 177.300 -0.084 0.000 1.195 232 P CA 0.331 63.382 63.100 -0.082 0.000 0.762 232 P CB 0.388 32.048 31.700 -0.066 0.000 0.799 233 N N 1.348 119.966 118.700 -0.138 0.000 2.714 233 N HA -0.242 4.494 4.740 -0.008 0.000 0.253 233 N C -0.228 175.149 175.510 -0.221 0.000 1.024 233 N CA 0.646 53.585 53.050 -0.184 0.000 0.726 233 N CB -1.308 37.182 38.487 0.006 0.000 0.908 233 N HN 0.484 nan 8.380 nan 0.000 0.542 234 F N -0.053 119.566 119.950 -0.552 0.000 2.463 234 F HA 0.421 4.943 4.527 -0.009 0.000 0.271 234 F C 0.776 176.165 175.800 -0.685 0.000 0.888 234 F CA 0.839 58.564 58.000 -0.458 0.000 1.149 234 F CB -0.256 38.557 39.000 -0.311 0.000 1.071 234 F HN 0.094 nan 8.300 nan 0.000 0.802 235 A N 1.451 123.737 122.820 -0.889 0.000 2.409 235 A HA 0.480 4.795 4.320 -0.008 0.000 0.267 235 A C -1.404 175.673 177.584 -0.844 0.000 1.127 235 A CA 0.034 51.468 52.037 -1.004 0.000 0.795 235 A CB -0.826 17.475 19.000 -1.166 0.000 1.061 235 A HN 0.337 nan 8.150 nan 0.000 0.502 236 F N 1.102 120.993 119.950 -0.099 0.000 2.546 236 F HA 0.400 4.922 4.527 -0.008 0.000 0.320 236 F C 0.495 176.371 175.800 0.125 0.000 1.076 236 F CA -0.711 57.289 58.000 0.001 0.000 0.928 236 F CB 1.903 40.899 39.000 -0.006 0.000 1.189 236 F HN 0.763 nan 8.300 nan 0.000 0.465 237 D N 0.448 121.006 120.400 0.263 0.000 2.414 237 D HA 0.170 4.805 4.640 -0.008 0.000 0.259 237 D C 1.290 177.692 176.300 0.172 0.000 1.269 237 D CA -0.529 53.593 54.000 0.203 0.000 1.028 237 D CB 0.510 41.385 40.800 0.126 0.000 1.093 237 D HN 0.540 nan 8.370 nan 0.000 0.545 238 R N -0.459 120.113 120.500 0.119 0.000 2.091 238 R HA -0.202 4.133 4.340 -0.008 0.000 0.238 238 R C 1.306 177.641 176.300 0.058 0.000 1.136 238 R CA 2.155 58.302 56.100 0.078 0.000 0.959 238 R CB -0.469 29.866 30.300 0.058 0.000 0.856 238 R HN 0.737 nan 8.270 nan 0.000 0.437 239 D N -2.316 118.119 120.400 0.058 0.000 2.312 239 D HA 0.021 4.657 4.640 -0.008 0.000 0.211 239 D C 1.140 177.457 176.300 0.027 0.000 0.964 239 D CA 1.164 55.187 54.000 0.037 0.000 0.877 239 D CB 0.343 41.164 40.800 0.036 0.000 0.924 239 D HN 0.419 nan 8.370 nan 0.000 0.515 240 G N -0.892 107.939 108.800 0.052 0.000 2.229 240 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.189 240 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.189 240 G C -0.083 174.860 174.900 0.073 0.000 1.000 240 G CA -0.261 44.839 45.100 -0.000 0.000 0.663 240 G HN 0.313 nan 8.290 nan 0.000 0.493 241 N N 2.243 121.038 118.700 0.160 0.000 2.483 241 N HA 0.537 5.272 4.740 -0.008 0.000 0.269 241 N C -2.278 173.441 175.510 0.348 0.000 1.209 241 N CA -1.389 51.796 53.050 0.225 0.000 0.969 241 N CB 1.294 39.849 38.487 0.113 0.000 1.173 241 N HN 0.167 nan 8.380 nan 0.000 0.475 242 P HA 0.144 nan 4.420 nan 0.000 0.275 242 P C -0.564 176.660 177.300 -0.127 0.000 1.228 242 P CA -0.095 62.960 63.100 -0.075 0.000 0.786 242 P CB 0.877 32.522 31.700 -0.092 0.000 0.927 243 L N 2.131 123.196 121.223 -0.263 0.000 2.343 243 L HA 0.511 4.846 4.340 -0.008 0.000 0.275 243 L C 0.894 177.623 176.870 -0.235 0.000 1.056 243 L CA 0.014 54.722 54.840 -0.220 0.000 0.804 243 L CB 1.499 43.398 42.059 -0.265 0.000 1.203 243 L HN 0.619 nan 8.230 nan 0.000 0.440 244 S N 0.545 116.122 115.700 -0.205 0.000 2.656 244 S HA 0.412 4.878 4.470 -0.008 0.000 0.273 244 S C 0.013 174.481 174.600 -0.220 0.000 1.168 244 S CA -0.695 57.403 58.200 -0.171 0.000 0.817 244 S CB 0.695 63.860 63.200 -0.058 0.000 1.146 244 S HN 0.371 nan 8.310 nan 0.000 0.475 245 F N 1.398 121.314 119.950 -0.056 0.000 2.802 245 F HA 0.119 4.641 4.527 -0.008 0.000 0.300 245 F C 1.625 177.401 175.800 -0.040 0.000 1.168 245 F CA 0.309 58.278 58.000 -0.052 0.000 1.433 245 F CB -0.334 38.626 39.000 -0.067 0.000 1.115 245 F HN 0.555 nan 8.300 nan 0.000 0.582 246 D N 0.414 120.864 120.400 0.084 0.000 2.157 246 D HA -0.224 4.411 4.640 -0.008 0.000 0.191 246 D C 1.180 177.500 176.300 0.033 0.000 1.004 246 D CA 1.497 55.523 54.000 0.045 0.000 0.854 246 D CB -0.258 40.551 40.800 0.015 0.000 0.936 246 D HN 0.243 nan 8.370 nan 0.000 0.446 247 N N -0.332 118.373 118.700 0.009 0.000 2.291 247 N HA 0.186 4.921 4.740 -0.008 0.000 0.244 247 N C -0.384 175.126 175.510 0.000 0.000 1.216 247 N CA -0.071 52.982 53.050 0.006 0.000 0.879 247 N CB 1.403 39.888 38.487 -0.003 0.000 1.167 247 N HN 0.212 nan 8.380 nan 0.000 0.515 248 I N 1.145 121.720 120.570 0.009 0.000 2.330 248 I HA 0.151 4.316 4.170 -0.008 0.000 0.289 248 I C 1.009 177.180 176.117 0.091 0.000 1.001 248 I CA -0.177 61.130 61.300 0.013 0.000 1.193 248 I CB 1.533 39.464 38.000 -0.115 0.000 1.345 248 I HN -0.026 nan 8.210 nan 0.000 0.461 249 T N -0.240 114.351 114.554 0.061 0.000 3.040 249 T HA 0.166 4.511 4.350 -0.008 0.000 0.266 249 T C 0.481 175.212 174.700 0.051 0.000 1.005 249 T CA -0.278 61.855 62.100 0.056 0.000 0.906 249 T CB 0.389 69.279 68.868 0.037 0.000 1.082 249 T HN 0.379 nan 8.240 nan 0.000 0.531 250 S N 0.921 116.655 115.700 0.057 0.000 2.538 250 S HA 0.577 5.042 4.470 -0.008 0.000 0.288 250 S C -0.292 174.351 174.600 0.070 0.000 1.108 250 S CA -0.584 57.648 58.200 0.054 0.000 0.971 250 S CB 1.551 64.780 63.200 0.050 0.000 1.041 250 S HN 0.262 nan 8.310 nan 0.000 0.483 251 V N 6.924 126.877 119.914 0.066 0.000 2.621 251 V HA 0.082 4.197 4.120 -0.008 0.000 0.300 251 V C -1.531 174.645 176.094 0.138 0.000 1.031 251 V CA -0.204 62.147 62.300 0.085 0.000 1.210 251 V CB -0.766 31.117 31.823 0.100 0.000 0.864 251 V HN 0.712 nan 8.190 nan 0.000 0.477 252 P HA 0.401 nan 4.420 nan 0.000 0.284 252 P C -0.612 176.874 177.300 0.309 0.000 1.287 252 P CA -1.033 62.188 63.100 0.203 0.000 0.824 252 P CB 1.056 32.839 31.700 0.137 0.000 1.180 253 R N -0.713 119.943 120.500 0.260 0.000 2.389 253 R HA 0.440 4.775 4.340 -0.008 0.000 0.295 253 R C 1.197 177.705 176.300 0.346 0.000 1.075 253 R CA 0.029 56.263 56.100 0.224 0.000 1.005 253 R CB 0.145 30.523 30.300 0.130 0.000 0.987 253 R HN 0.648 nan 8.270 nan 0.000 0.452 254 G N 1.457 110.381 108.800 0.207 0.000 3.690 254 G HA2 0.323 4.279 3.960 -0.008 0.000 0.283 254 G HA3 0.323 4.279 3.960 -0.008 0.000 0.283 254 G C 0.789 175.815 174.900 0.210 0.000 1.057 254 G CA 0.211 45.466 45.100 0.258 0.000 0.821 254 G HN 0.931 nan 8.290 nan 0.000 0.526 255 G N 1.485 110.105 108.800 -0.299 0.000 2.622 255 G HA2 -0.364 3.591 3.960 -0.008 0.000 0.307 255 G HA3 -0.364 3.591 3.960 -0.008 0.000 0.307 255 G C 0.669 175.040 174.900 -0.882 0.000 1.226 255 G CA 0.354 44.646 45.100 -1.346 0.000 0.997 255 G HN 0.363 nan 8.290 nan 0.000 0.551 256 N N 2.443 120.485 118.700 -1.097 0.000 2.320 256 N HA 0.496 5.231 4.740 -0.008 0.000 0.237 256 N C 0.840 176.125 175.510 -0.375 0.000 1.129 256 N CA 0.739 53.276 53.050 -0.854 0.000 0.854 256 N CB 0.296 38.125 38.487 -1.097 0.000 1.083 256 N HN 0.916 nan 8.380 nan 0.000 0.504 257 A N -0.445 122.389 122.820 0.023 0.000 2.406 257 A HA 0.427 4.742 4.320 -0.008 0.000 0.243 257 A C 1.646 179.322 177.584 0.154 0.000 1.082 257 A CA 0.281 52.476 52.037 0.263 0.000 0.786 257 A CB 0.038 19.131 19.000 0.156 0.000 1.029 257 A HN 0.292 nan 8.150 nan 0.000 0.495 258 G N -0.096 108.840 108.800 0.226 0.000 2.432 258 G HA2 0.245 4.200 3.960 -0.008 0.000 0.219 258 G HA3 0.245 4.200 3.960 -0.008 0.000 0.219 258 G C 1.388 176.326 174.900 0.064 0.000 1.135 258 G CA 1.055 46.280 45.100 0.207 0.000 0.767 258 G HN 2.375 nan 8.290 nan 0.000 0.550 259 G N -1.666 107.143 108.800 0.015 0.000 2.184 259 G HA2 0.116 4.071 3.960 -0.008 0.000 0.264 259 G HA3 0.116 4.071 3.960 -0.008 0.000 0.264 259 G C 0.681 175.612 174.900 0.051 0.000 0.975 259 G CA 0.975 46.071 45.100 -0.007 0.000 0.642 259 G HN 1.524 nan 8.290 nan 0.000 0.536 260 G N -1.753 107.094 108.800 0.078 0.000 3.137 260 G HA2 0.638 4.593 3.960 -0.008 0.000 0.196 260 G HA3 0.638 4.593 3.960 -0.008 0.000 0.196 260 G C 0.880 175.835 174.900 0.092 0.000 1.135 260 G CA 0.644 45.789 45.100 0.074 0.000 0.803 260 G HN 1.202 nan 8.290 nan 0.000 0.619 261 G N -0.733 108.084 108.800 0.028 0.000 3.042 261 G HA2 0.309 4.264 3.960 -0.008 0.000 0.212 261 G HA3 0.309 4.264 3.960 -0.008 0.000 0.212 261 G C 0.261 175.168 174.900 0.012 0.000 1.166 261 G CA 0.213 45.271 45.100 -0.070 0.000 0.767 261 G HN 0.265 nan 8.290 nan 0.000 0.546 262 Q N 1.258 121.138 119.800 0.132 0.000 2.454 262 Q HA 0.264 4.600 4.340 -0.008 0.000 0.255 262 Q C -2.747 173.424 176.000 0.285 0.000 1.034 262 Q CA -1.797 54.128 55.803 0.203 0.000 0.736 262 Q CB 2.303 31.126 28.738 0.143 0.000 1.210 262 Q HN 0.103 nan 8.270 nan 0.000 0.500 263 P HA 0.276 nan 4.420 nan 0.000 0.269 263 P C -0.100 177.505 177.300 0.507 0.000 1.215 263 P CA 0.055 63.391 63.100 0.393 0.000 0.780 263 P CB 0.855 32.752 31.700 0.328 0.000 0.898 264 G N 0.024 109.106 108.800 0.469 0.000 2.649 264 G HA2 0.581 4.536 3.960 -0.008 0.000 0.290 264 G HA3 0.581 4.536 3.960 -0.008 0.000 0.290 264 G C -2.471 172.145 174.900 -0.473 0.000 1.426 264 G CA -0.465 44.737 45.100 0.171 0.000 0.794 264 G HN 0.528 nan 8.290 nan 0.000 0.483 265 W N 0.056 120.499 121.300 -1.428 0.000 3.153 265 W HA 0.527 5.182 4.660 -0.009 0.000 0.316 265 W C -1.661 174.303 176.519 -0.926 0.000 1.255 265 W CA -0.888 55.774 57.345 -1.139 0.000 1.192 265 W CB 2.234 30.860 29.460 -1.391 0.000 1.400 265 W HN 0.584 nan 8.180 nan 0.000 0.568 266 M N 4.094 123.256 119.600 -0.729 0.000 2.084 266 M HA 0.422 4.897 4.480 -0.008 0.000 0.351 266 M C -1.330 175.002 176.300 0.054 0.000 1.240 266 M CA 0.269 55.423 55.300 -0.244 0.000 1.083 266 M CB 0.178 32.634 32.600 -0.241 0.000 1.593 266 M HN 0.184 nan 8.290 nan 0.000 0.463 267 L N 5.161 126.516 121.223 0.220 0.000 2.322 267 L HA 0.513 4.848 4.340 -0.008 0.000 0.281 267 L C 0.003 176.999 176.870 0.210 0.000 1.014 267 L CA -1.069 53.937 54.840 0.277 0.000 0.815 267 L CB 1.593 43.863 42.059 0.351 0.000 1.247 267 L HN 0.609 nan 8.230 nan 0.000 0.421 268 K N 1.399 121.781 120.400 -0.031 0.000 2.436 268 K HA 0.244 4.559 4.320 -0.008 0.000 0.275 268 K C -0.598 175.932 176.600 -0.117 0.000 0.999 268 K CA -0.163 55.848 56.287 -0.459 0.000 0.980 268 K CB 0.653 32.691 32.500 -0.770 0.000 0.919 268 K HN 0.545 nan 8.250 nan 0.000 0.484 269 C N 1.398 120.615 119.300 -0.140 0.000 2.871 269 C HA 0.323 4.778 4.460 -0.008 0.000 0.351 269 C C -0.075 174.995 174.990 0.133 0.000 1.338 269 C CA -1.030 58.019 59.018 0.051 0.000 1.686 269 C CB 1.301 29.032 27.740 -0.016 0.000 2.135 269 C HN 0.793 nan 8.230 nan 0.000 0.476 270 K N 0.424 120.893 120.400 0.116 0.000 2.453 270 K HA 0.368 4.683 4.320 -0.008 0.000 0.280 270 K C 0.931 177.564 176.600 0.055 0.000 1.045 270 K CA 1.437 57.782 56.287 0.097 0.000 1.059 270 K CB -0.404 32.135 32.500 0.065 0.000 0.901 270 K HN 1.142 nan 8.250 nan 0.000 0.475 271 G N 4.730 113.532 108.800 0.003 0.000 2.179 271 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.220 271 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.220 271 G C 0.622 175.479 174.900 -0.072 0.000 0.990 271 G CA 0.240 45.306 45.100 -0.058 0.000 0.646 271 G HN 0.897 nan 8.290 nan 0.000 0.517 272 W N 0.966 122.210 121.300 -0.094 0.000 2.350 272 W HA -0.019 4.645 4.660 0.006 0.000 0.289 272 W C 1.163 177.685 176.519 0.005 0.000 1.215 272 W CA 1.475 58.749 57.345 -0.118 0.000 1.236 272 W CB -0.632 28.630 29.460 -0.329 0.000 1.130 272 W HN 0.401 nan 8.180 nan 0.000 0.541 273 E N 0.851 120.595 120.200 -0.759 0.000 2.150 273 E HA -0.151 4.194 4.350 -0.008 0.000 0.193 273 E C 2.346 178.817 176.600 -0.215 0.000 0.985 273 E CA 3.007 59.022 56.400 -0.641 0.000 0.814 273 E CB -0.414 28.800 29.700 -0.810 0.000 0.752 273 E HN 0.407 nan 8.360 nan 0.000 0.466 274 T N -2.729 111.732 114.554 -0.156 0.000 2.990 274 T HA 0.048 4.394 4.350 -0.008 0.000 0.250 274 T C 0.425 175.128 174.700 0.005 0.000 1.041 274 T CA -0.175 61.887 62.100 -0.063 0.000 1.010 274 T CB 0.367 69.192 68.868 -0.072 0.000 1.003 274 T HN -0.129 nan 8.240 nan 0.000 0.499 275 D N 1.029 121.451 120.400 0.037 0.000 2.453 275 D HA 0.593 5.229 4.640 -0.008 0.000 0.238 275 D C 1.021 177.426 176.300 0.175 0.000 1.088 275 D CA -0.421 53.632 54.000 0.088 0.000 0.854 275 D CB 1.700 42.546 40.800 0.076 0.000 1.076 275 D HN 0.145 nan 8.370 nan 0.000 0.533 276 A N 3.534 126.458 122.820 0.173 0.000 2.125 276 A HA -0.117 4.199 4.320 -0.008 0.000 0.219 276 A C 1.013 178.774 177.584 0.294 0.000 1.156 276 A CA 1.034 53.211 52.037 0.233 0.000 0.671 276 A CB 0.145 19.224 19.000 0.132 0.000 0.794 276 A HN 0.482 nan 8.150 nan 0.000 0.459 277 D N -0.984 119.564 120.400 0.246 0.000 2.462 277 D HA 0.128 4.763 4.640 -0.008 0.000 0.221 277 D C 0.070 176.536 176.300 0.276 0.000 1.173 277 D CA 0.161 54.305 54.000 0.239 0.000 0.831 277 D CB 0.276 41.146 40.800 0.118 0.000 1.001 277 D HN 0.172 nan 8.370 nan 0.000 0.499 278 S N 0.749 116.618 115.700 0.282 0.000 4.139 278 S HA 0.213 4.679 4.470 -0.008 0.000 0.215 278 S C -0.953 173.594 174.600 -0.087 0.000 1.390 278 S CA -0.227 58.020 58.200 0.079 0.000 0.885 278 S CB -0.628 62.596 63.200 0.040 0.000 1.560 278 S HN 0.030 nan 8.310 nan 0.000 0.449 279 Y N 0.332 120.642 120.300 0.017 0.000 2.597 279 Y HA 0.545 5.090 4.550 -0.008 0.000 0.340 279 Y C -0.143 175.751 175.900 -0.011 0.000 1.097 279 Y CA -1.152 56.963 58.100 0.026 0.000 1.037 279 Y CB 1.742 40.219 38.460 0.029 0.000 1.305 279 Y HN 0.234 nan 8.280 nan 0.000 0.463 280 V N -1.250 118.773 119.914 0.182 0.000 2.960 280 V HA 0.602 4.717 4.120 -0.008 0.000 0.315 280 V C -1.804 174.421 176.094 0.219 0.000 1.087 280 V CA -1.183 61.197 62.300 0.134 0.000 0.982 280 V CB 2.161 34.005 31.823 0.035 0.000 1.039 280 V HN 0.717 nan 8.190 nan 0.000 0.437 281 Y N 2.674 123.032 120.300 0.096 0.000 2.328 281 Y HA 0.681 5.225 4.550 -0.009 0.000 0.337 281 Y C -0.952 175.060 175.900 0.186 0.000 1.008 281 Y CA -0.908 57.255 58.100 0.104 0.000 1.129 281 Y CB 1.646 40.116 38.460 0.016 0.000 1.185 281 Y HN 0.756 nan 8.280 nan 0.000 0.476 282 F N 4.992 124.805 119.950 -0.227 0.000 2.427 282 F HA 0.452 4.973 4.527 -0.009 0.000 0.348 282 F C -0.453 175.401 175.800 0.089 0.000 1.125 282 F CA -0.445 57.586 58.000 0.053 0.000 0.989 282 F CB 1.054 40.182 39.000 0.213 0.000 1.165 282 F HN 0.361 nan 8.300 nan 0.000 0.442 283 T N 7.243 121.829 114.554 0.054 0.000 2.794 283 T HA 0.470 4.816 4.350 -0.008 0.000 0.280 283 T C 0.209 175.042 174.700 0.221 0.000 0.987 283 T CA -0.416 61.828 62.100 0.239 0.000 0.993 283 T CB 0.952 69.945 68.868 0.208 0.000 0.939 283 T HN 0.366 nan 8.240 nan 0.000 0.449 284 I N 3.207 124.012 120.570 0.392 0.000 2.241 284 I HA 0.333 4.498 4.170 -0.008 0.000 0.294 284 I C 0.924 177.200 176.117 0.265 0.000 1.145 284 I CA -0.616 60.904 61.300 0.367 0.000 1.261 284 I CB -0.000 38.208 38.000 0.346 0.000 1.475 284 I HN 0.620 nan 8.210 nan 0.000 0.533 285 A N 4.076 127.019 122.820 0.204 0.000 2.425 285 A HA 0.529 4.844 4.320 -0.008 0.000 0.249 285 A C 1.408 179.109 177.584 0.194 0.000 1.084 285 A CA 0.259 52.393 52.037 0.161 0.000 0.781 285 A CB 0.729 19.794 19.000 0.109 0.000 1.019 285 A HN 0.816 nan 8.150 nan 0.000 0.490 286 A N 2.539 125.449 122.820 0.151 0.000 1.877 286 A HA -0.168 4.147 4.320 -0.008 0.000 0.216 286 A C 1.859 179.551 177.584 0.179 0.000 1.186 286 A CA 1.796 53.922 52.037 0.148 0.000 0.620 286 A CB -0.714 18.336 19.000 0.083 0.000 0.822 286 A HN 1.012 nan 8.150 nan 0.000 0.443 287 N N -0.346 118.435 118.700 0.135 0.000 2.381 287 N HA -0.109 4.626 4.740 -0.008 0.000 0.182 287 N C 1.038 176.639 175.510 0.152 0.000 1.025 287 N CA 1.351 54.477 53.050 0.127 0.000 0.888 287 N CB -0.426 38.111 38.487 0.084 0.000 0.965 287 N HN 0.375 nan 8.380 nan 0.000 0.438 288 M N -0.947 118.756 119.600 0.173 0.000 2.494 288 M HA 0.098 4.573 4.480 -0.008 0.000 0.232 288 M C 1.338 177.773 176.300 0.225 0.000 1.137 288 M CA -0.234 55.163 55.300 0.162 0.000 1.012 288 M CB -0.857 31.814 32.600 0.120 0.000 1.567 288 M HN 0.339 nan 8.290 nan 0.000 0.486 289 W N 3.095 124.449 121.300 0.091 0.000 2.381 289 W HA -0.075 4.580 4.660 -0.008 0.000 0.301 289 W C -1.162 175.419 176.519 0.103 0.000 1.205 289 W CA 1.412 58.822 57.345 0.108 0.000 1.285 289 W CB -1.032 28.492 29.460 0.106 0.000 1.133 289 W HN 0.160 nan 8.180 nan 0.000 0.521 290 P HA -0.200 nan 4.420 nan 0.000 0.217 290 P C 1.263 178.480 177.300 -0.138 0.000 1.150 290 P CA 2.169 65.186 63.100 -0.139 0.000 0.832 290 P CB -0.192 31.520 31.700 0.020 0.000 0.787 291 Q N -0.779 119.000 119.800 -0.035 0.000 2.124 291 Q HA -0.091 4.244 4.340 -0.008 0.000 0.202 291 Q C 2.121 178.045 176.000 -0.126 0.000 0.977 291 Q CA 1.233 57.048 55.803 0.020 0.000 0.850 291 Q CB -0.894 27.907 28.738 0.105 0.000 0.901 291 Q HN 0.275 nan 8.270 nan 0.000 0.429 292 I N -0.683 119.786 120.570 -0.169 0.000 2.315 292 I HA -0.294 3.871 4.170 -0.008 0.000 0.248 292 I C 1.796 177.666 176.117 -0.411 0.000 1.117 292 I CA 0.608 61.781 61.300 -0.213 0.000 1.404 292 I CB -0.204 37.778 38.000 -0.030 0.000 1.071 292 I HN 0.274 nan 8.210 nan 0.000 0.419 293 C N 0.631 119.595 119.300 -0.559 0.000 2.419 293 C HA -0.134 4.321 4.460 -0.008 0.000 0.281 293 C C 2.323 177.106 174.990 -0.345 0.000 1.336 293 C CA 0.618 59.329 59.018 -0.513 0.000 1.770 293 C CB -1.050 26.366 27.740 -0.540 0.000 1.929 293 C HN 0.522 nan 8.230 nan 0.000 0.509 294 D N 0.069 120.302 120.400 -0.279 0.000 2.137 294 D HA -0.090 4.545 4.640 -0.008 0.000 0.202 294 D C 2.113 178.219 176.300 -0.322 0.000 0.970 294 D CA 0.795 54.700 54.000 -0.159 0.000 0.837 294 D CB -0.482 40.362 40.800 0.073 0.000 0.981 294 D HN 0.418 nan 8.370 nan 0.000 0.475 295 M N 0.393 119.489 119.600 -0.840 0.000 2.099 295 M HA -0.127 4.348 4.480 -0.008 0.000 0.262 295 M C 1.543 177.579 176.300 -0.441 0.000 1.067 295 M CA 1.192 55.839 55.300 -1.087 0.000 1.124 295 M CB 0.084 31.825 32.600 -1.431 0.000 1.353 295 M HN -0.098 nan 8.290 nan 0.000 0.410 296 I N 0.400 120.736 120.570 -0.390 0.000 2.676 296 I HA -0.119 4.046 4.170 -0.008 0.000 0.259 296 I C 0.219 176.252 176.117 -0.140 0.000 1.194 296 I CA 0.836 61.998 61.300 -0.231 0.000 1.473 296 I CB -1.685 36.182 38.000 -0.222 0.000 1.096 296 I HN 0.402 nan 8.210 nan 0.000 0.443 297 D N 2.169 122.456 120.400 -0.190 0.000 2.990 297 D HA -0.212 4.423 4.640 -0.008 0.000 0.245 297 D C -0.042 176.095 176.300 -0.271 0.000 1.120 297 D CA 0.561 54.467 54.000 -0.158 0.000 0.838 297 D CB -0.771 40.002 40.800 -0.046 0.000 1.000 297 D HN 0.320 nan 8.370 nan 0.000 0.420 298 K N 1.573 121.715 120.400 -0.430 0.000 2.756 298 K HA 0.210 4.525 4.320 -0.008 0.000 0.218 298 K C -2.042 174.264 176.600 -0.490 0.000 1.057 298 K CA -1.350 54.548 56.287 -0.648 0.000 1.056 298 K CB 1.770 33.453 32.500 -1.361 0.000 1.235 298 K HN 0.024 nan 8.250 nan 0.000 0.547 299 P HA -0.051 nan 4.420 nan 0.000 0.241 299 P C 0.172 177.414 177.300 -0.097 0.000 1.191 299 P CA 0.653 63.655 63.100 -0.163 0.000 0.771 299 P CB 0.507 32.142 31.700 -0.108 0.000 0.929 300 E N -0.485 119.630 120.200 -0.141 0.000 2.077 300 E HA -0.159 4.186 4.350 -0.008 0.000 0.193 300 E C 1.538 178.225 176.600 0.144 0.000 0.989 300 E CA 1.222 57.611 56.400 -0.018 0.000 0.800 300 E CB -0.880 28.795 29.700 -0.042 0.000 0.746 300 E HN 0.272 nan 8.360 nan 0.000 0.452 301 W N 1.645 122.841 121.300 -0.173 0.000 2.465 301 W HA 0.013 4.668 4.660 -0.008 0.000 0.268 301 W C 1.599 178.234 176.519 0.192 0.000 1.242 301 W CA 0.404 57.703 57.345 -0.076 0.000 1.248 301 W CB -0.519 28.848 29.460 -0.155 0.000 1.118 301 W HN 0.092 nan 8.180 nan 0.000 0.587 302 K N -0.217 120.337 120.400 0.257 0.000 2.063 302 K HA -0.155 4.160 4.320 -0.008 0.000 0.208 302 K C 1.093 177.845 176.600 0.253 0.000 1.048 302 K CA 1.690 58.101 56.287 0.207 0.000 0.928 302 K CB -0.220 32.309 32.500 0.048 0.000 0.713 302 K HN 0.040 nan 8.250 nan 0.000 0.442 303 D N 0.145 120.659 120.400 0.189 0.000 2.407 303 D HA -0.030 4.605 4.640 -0.008 0.000 0.208 303 D C -0.079 176.312 176.300 0.152 0.000 1.083 303 D CA 0.189 54.278 54.000 0.148 0.000 0.844 303 D CB 0.142 41.000 40.800 0.096 0.000 0.967 303 D HN 0.081 nan 8.370 nan 0.000 0.506 304 D N 2.237 122.757 120.400 0.201 0.000 2.358 304 D HA 0.007 4.642 4.640 -0.008 0.000 0.258 304 D C -1.330 175.065 176.300 0.158 0.000 1.223 304 D CA -1.629 52.486 54.000 0.192 0.000 0.886 304 D CB 1.942 42.908 40.800 0.277 0.000 1.120 304 D HN -0.028 nan 8.370 nan 0.000 0.482 305 P HA -0.103 nan 4.420 nan 0.000 0.222 305 P C 0.842 178.109 177.300 -0.055 0.000 1.147 305 P CA 0.647 63.758 63.100 0.018 0.000 0.790 305 P CB 0.186 31.888 31.700 0.003 0.000 0.780 306 A N -2.007 120.773 122.820 -0.067 0.000 2.168 306 A HA -0.081 4.234 4.320 -0.008 0.000 0.215 306 A C 1.540 178.837 177.584 -0.478 0.000 1.152 306 A CA 0.938 52.824 52.037 -0.252 0.000 0.716 306 A CB -1.084 17.762 19.000 -0.257 0.000 0.794 306 A HN 0.172 nan 8.150 nan 0.000 0.465 307 Y N -0.923 119.235 120.300 -0.237 0.000 2.512 307 Y HA 0.074 4.619 4.550 -0.008 0.000 0.268 307 Y C 1.623 177.284 175.900 -0.398 0.000 1.102 307 Y CA 0.309 58.212 58.100 -0.329 0.000 1.261 307 Y CB 0.399 38.734 38.460 -0.209 0.000 1.250 307 Y HN 0.487 nan 8.280 nan 0.000 0.506 308 N N -0.075 118.609 118.700 -0.026 0.000 2.276 308 N HA 0.076 4.811 4.740 -0.008 0.000 0.212 308 N C -0.664 174.728 175.510 -0.197 0.000 1.127 308 N CA 0.326 53.328 53.050 -0.081 0.000 0.834 308 N CB 0.053 38.723 38.487 0.304 0.000 1.014 308 N HN -0.059 nan 8.380 nan 0.000 0.491 309 T N 0.168 114.557 114.554 -0.275 0.000 2.912 309 T HA 0.224 4.569 4.350 -0.008 0.000 0.299 309 T C 0.229 174.800 174.700 -0.215 0.000 1.052 309 T CA -0.707 61.290 62.100 -0.171 0.000 0.996 309 T CB 1.392 70.207 68.868 -0.088 0.000 1.070 309 T HN 0.034 nan 8.240 nan 0.000 0.465 310 F N 2.285 122.091 119.950 -0.240 0.000 2.115 310 F HA -0.189 4.333 4.527 -0.008 0.000 0.300 310 F C 1.980 177.656 175.800 -0.206 0.000 1.092 310 F CA 1.928 59.798 58.000 -0.216 0.000 1.245 310 F CB 0.128 39.049 39.000 -0.131 0.000 0.995 310 F HN 0.609 nan 8.300 nan 0.000 0.481 311 E N 0.091 120.290 120.200 -0.002 0.000 2.150 311 E HA -0.025 4.320 4.350 -0.008 0.000 0.193 311 E C 2.438 178.898 176.600 -0.234 0.000 0.985 311 E CA 1.072 57.419 56.400 -0.089 0.000 0.814 311 E CB -0.933 28.769 29.700 0.004 0.000 0.752 311 E HN 0.522 nan 8.360 nan 0.000 0.466 312 G N 0.539 109.184 108.800 -0.258 0.000 2.394 312 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.215 312 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.215 312 G C 1.518 176.127 174.900 -0.485 0.000 1.165 312 G CA 0.363 45.264 45.100 -0.333 0.000 0.784 312 G HN 0.117 nan 8.290 nan 0.000 0.535 313 R N -0.309 119.854 120.500 -0.560 0.000 2.148 313 R HA 0.063 4.398 4.340 -0.008 0.000 0.223 313 R C 2.462 178.393 176.300 -0.614 0.000 1.088 313 R CA 0.581 56.285 56.100 -0.660 0.000 0.985 313 R CB -0.536 29.341 30.300 -0.705 0.000 0.880 313 R HN 0.260 nan 8.270 nan 0.000 0.451 314 V N 2.949 122.479 119.914 -0.640 0.000 2.568 314 V HA -0.210 3.905 4.120 -0.008 0.000 0.253 314 V C 1.110 176.962 176.094 -0.402 0.000 1.072 314 V CA 2.274 64.209 62.300 -0.608 0.000 1.084 314 V CB -0.317 31.138 31.823 -0.613 0.000 0.676 314 V HN 0.433 nan 8.190 nan 0.000 0.469 315 D N -0.170 120.008 120.400 -0.370 0.000 2.342 315 D HA -0.001 4.634 4.640 -0.008 0.000 0.221 315 D C 0.905 177.012 176.300 -0.321 0.000 1.101 315 D CA 0.140 53.963 54.000 -0.295 0.000 0.837 315 D CB -0.240 40.413 40.800 -0.244 0.000 0.938 315 D HN 0.711 nan 8.370 nan 0.000 0.508 316 K N -0.239 119.923 120.400 -0.397 0.000 3.147 316 K HA 0.141 4.456 4.320 -0.008 0.000 0.190 316 K C 0.254 176.592 176.600 -0.436 0.000 1.094 316 K CA -0.519 55.529 56.287 -0.397 0.000 1.024 316 K CB -0.108 32.136 32.500 -0.426 0.000 0.700 316 K HN -0.195 nan 8.250 nan 0.000 0.424 317 L N 0.887 121.848 121.223 -0.436 0.000 2.046 317 L HA -0.010 4.325 4.340 -0.008 0.000 0.208 317 L C 2.053 178.667 176.870 -0.426 0.000 1.077 317 L CA 1.776 56.345 54.840 -0.452 0.000 0.747 317 L CB -0.469 41.435 42.059 -0.258 0.000 0.896 317 L HN 0.475 nan 8.230 nan 0.000 0.432 318 M N -1.258 118.064 119.600 -0.463 0.000 2.319 318 M HA -0.103 4.372 4.480 -0.008 0.000 0.265 318 M C 1.707 177.843 176.300 -0.274 0.000 1.068 318 M CA 1.009 55.997 55.300 -0.521 0.000 1.118 318 M CB -1.105 30.774 32.600 -1.202 0.000 1.395 318 M HN 0.221 nan 8.290 nan 0.000 0.435 319 D N 0.420 120.674 120.400 -0.243 0.000 2.123 319 D HA -0.077 4.558 4.640 -0.008 0.000 0.200 319 D C 2.071 178.348 176.300 -0.040 0.000 0.976 319 D CA 0.923 54.861 54.000 -0.104 0.000 0.831 319 D CB 0.006 40.736 40.800 -0.118 0.000 0.974 319 D HN 0.375 nan 8.370 nan 0.000 0.469 320 I N -0.192 120.281 120.570 -0.162 0.000 2.252 320 I HA -0.241 3.924 4.170 -0.008 0.000 0.245 320 I C 2.002 178.083 176.117 -0.060 0.000 1.102 320 I CA 1.030 62.280 61.300 -0.083 0.000 1.385 320 I CB -0.079 37.770 38.000 -0.253 0.000 1.064 320 I HN -0.150 nan 8.210 nan 0.000 0.414 321 F N 0.580 120.496 119.950 -0.058 0.000 2.146 321 F HA -0.203 4.319 4.527 -0.008 0.000 0.298 321 F C 2.750 178.501 175.800 -0.082 0.000 1.096 321 F CA 1.297 59.238 58.000 -0.099 0.000 1.275 321 F CB -0.409 38.474 39.000 -0.195 0.000 1.008 321 F HN 0.021 nan 8.300 nan 0.000 0.480 322 S N 0.118 115.888 115.700 0.116 0.000 2.383 322 S HA -0.219 4.247 4.470 -0.008 0.000 0.229 322 S C 1.728 176.379 174.600 0.084 0.000 1.030 322 S CA 1.317 59.573 58.200 0.093 0.000 1.002 322 S CB -0.582 62.679 63.200 0.101 0.000 0.829 322 S HN 0.366 nan 8.310 nan 0.000 0.467 323 F N 1.836 121.776 119.950 -0.017 0.000 2.098 323 F HA 0.080 4.603 4.527 -0.006 0.000 0.294 323 F C 1.975 177.682 175.800 -0.154 0.000 1.107 323 F CA 0.924 58.901 58.000 -0.038 0.000 1.234 323 F CB -0.464 38.565 39.000 0.049 0.000 1.002 323 F HN 0.135 nan 8.300 nan 0.000 0.472 324 I N 0.252 120.709 120.570 -0.189 0.000 2.264 324 I HA -0.321 3.844 4.170 -0.008 0.000 0.248 324 I C 2.357 177.935 176.117 -0.898 0.000 1.111 324 I CA 2.019 62.979 61.300 -0.567 0.000 1.382 324 I CB -0.472 37.192 38.000 -0.559 0.000 1.060 324 I HN 0.379 nan 8.210 nan 0.000 0.418 325 E N 0.183 120.062 120.200 -0.535 0.000 2.160 325 E HA -0.283 4.062 4.350 -0.008 0.000 0.195 325 E C 2.008 178.387 176.600 -0.368 0.000 0.991 325 E CA 1.962 58.110 56.400 -0.419 0.000 0.810 325 E CB -0.121 29.516 29.700 -0.104 0.000 0.742 325 E HN 0.729 nan 8.360 nan 0.000 0.466 326 T N -1.517 112.815 114.554 -0.369 0.000 2.915 326 T HA -0.087 4.258 4.350 -0.008 0.000 0.269 326 T C 1.705 176.248 174.700 -0.262 0.000 1.071 326 T CA 1.024 62.958 62.100 -0.276 0.000 1.132 326 T CB -0.091 68.590 68.868 -0.312 0.000 0.878 326 T HN -0.052 nan 8.240 nan 0.000 0.479 327 K N 0.158 120.315 120.400 -0.404 0.000 2.439 327 K HA 0.234 4.549 4.320 -0.008 0.000 0.197 327 K C 0.817 177.581 176.600 0.273 0.000 1.041 327 K CA 0.433 56.653 56.287 -0.113 0.000 0.970 327 K CB -0.243 32.205 32.500 -0.087 0.000 0.773 327 K HN 0.429 nan 8.250 nan 0.000 0.479 328 F N -0.844 119.167 119.950 0.102 0.000 2.727 328 F HA 0.350 4.871 4.527 -0.009 0.000 0.302 328 F C 1.695 177.540 175.800 0.075 0.000 1.097 328 F CA -0.818 57.261 58.000 0.133 0.000 1.330 328 F CB -0.870 38.191 39.000 0.102 0.000 1.084 328 F HN -0.098 nan 8.300 nan 0.000 0.578 329 A N -0.313 122.627 122.820 0.199 0.000 2.019 329 A HA -0.210 4.105 4.320 -0.008 0.000 0.219 329 A C 1.581 179.238 177.584 0.123 0.000 1.164 329 A CA 2.154 54.281 52.037 0.149 0.000 0.644 329 A CB -0.532 18.524 19.000 0.094 0.000 0.805 329 A HN 0.244 nan 8.150 nan 0.000 0.449 330 D N -1.225 119.232 120.400 0.095 0.000 2.440 330 D HA 0.201 4.836 4.640 -0.008 0.000 0.216 330 D C -0.222 176.107 176.300 0.048 0.000 1.150 330 D CA 0.096 54.128 54.000 0.053 0.000 0.832 330 D CB 0.178 40.988 40.800 0.016 0.000 0.992 330 D HN 0.337 nan 8.370 nan 0.000 0.502 331 K N 0.891 121.342 120.400 0.086 0.000 2.270 331 K HA 0.291 4.606 4.320 -0.008 0.000 0.255 331 K C -0.669 175.972 176.600 0.068 0.000 0.936 331 K CA -1.014 55.315 56.287 0.071 0.000 0.809 331 K CB 1.864 34.419 32.500 0.091 0.000 1.131 331 K HN 0.012 nan 8.250 nan 0.000 0.427 332 D N 1.562 121.997 120.400 0.058 0.000 2.371 332 D HA -0.054 4.581 4.640 -0.008 0.000 0.242 332 D C 0.929 177.221 176.300 -0.013 0.000 1.218 332 D CA -0.286 53.740 54.000 0.043 0.000 0.945 332 D CB 0.787 41.642 40.800 0.092 0.000 1.137 332 D HN 0.554 nan 8.370 nan 0.000 0.464 333 K N -0.123 120.202 120.400 -0.126 0.000 2.209 333 K HA -0.167 4.148 4.320 -0.008 0.000 0.204 333 K C 1.548 177.985 176.600 -0.273 0.000 1.048 333 K CA 1.079 57.212 56.287 -0.256 0.000 0.940 333 K CB -0.501 31.776 32.500 -0.373 0.000 0.729 333 K HN 0.347 nan 8.250 nan 0.000 0.451 334 F N 2.225 122.192 119.950 0.027 0.000 2.293 334 F HA 0.069 4.589 4.527 -0.012 0.000 0.297 334 F C 2.127 177.949 175.800 0.038 0.000 1.089 334 F CA 0.827 58.845 58.000 0.030 0.000 1.377 334 F CB -0.155 38.863 39.000 0.030 0.000 1.051 334 F HN 0.074 nan 8.300 nan 0.000 0.511 335 E N 0.017 120.331 120.200 0.191 0.000 2.107 335 E HA -0.108 4.237 4.350 -0.008 0.000 0.191 335 E C 2.355 179.049 176.600 0.158 0.000 0.982 335 E CA 1.103 57.590 56.400 0.145 0.000 0.809 335 E CB -0.216 29.544 29.700 0.100 0.000 0.756 335 E HN 0.157 nan 8.360 nan 0.000 0.459 336 V N 1.131 121.086 119.914 0.068 0.000 2.343 336 V HA -0.244 3.872 4.120 -0.008 0.000 0.247 336 V C 2.276 178.371 176.094 0.001 0.000 1.051 336 V CA 2.070 64.354 62.300 -0.028 0.000 1.036 336 V CB -0.717 30.814 31.823 -0.486 0.000 0.654 336 V HN 0.318 nan 8.190 nan 0.000 0.451 337 T N -0.630 113.928 114.554 0.007 0.000 2.720 337 T HA -0.252 4.094 4.350 -0.008 0.000 0.268 337 T C 1.890 176.661 174.700 0.118 0.000 1.037 337 T CA 1.907 64.038 62.100 0.050 0.000 1.144 337 T CB -0.188 68.724 68.868 0.073 0.000 0.864 337 T HN 0.588 nan 8.240 nan 0.000 0.444 338 E N -0.771 119.528 120.200 0.166 0.000 2.152 338 E HA -0.113 4.232 4.350 -0.008 0.000 0.192 338 E C 1.926 178.687 176.600 0.267 0.000 0.983 338 E CA 0.590 57.097 56.400 0.179 0.000 0.818 338 E CB -0.082 29.712 29.700 0.158 0.000 0.758 338 E HN 0.582 nan 8.360 nan 0.000 0.467 339 W N 1.189 122.549 121.300 0.100 0.000 2.363 339 W HA -0.051 4.605 4.660 -0.008 0.000 0.296 339 W C 1.931 178.621 176.519 0.285 0.000 1.212 339 W CA 1.770 59.218 57.345 0.173 0.000 1.260 339 W CB -0.547 29.001 29.460 0.147 0.000 1.131 339 W HN 0.093 nan 8.180 nan 0.000 0.530 340 A N 0.302 123.213 122.820 0.153 0.000 1.930 340 A HA 0.157 4.472 4.320 -0.008 0.000 0.215 340 A C 2.127 179.807 177.584 0.160 0.000 1.176 340 A CA 1.867 53.948 52.037 0.074 0.000 0.632 340 A CB -1.281 17.743 19.000 0.040 0.000 0.819 340 A HN 0.277 nan 8.150 nan 0.000 0.445 341 A N 0.499 123.401 122.820 0.137 0.000 2.019 341 A HA -0.172 4.144 4.320 -0.008 0.000 0.219 341 A C 2.060 179.699 177.584 0.090 0.000 1.164 341 A CA 1.478 53.575 52.037 0.099 0.000 0.644 341 A CB -0.597 18.454 19.000 0.084 0.000 0.805 341 A HN 0.781 nan 8.150 nan 0.000 0.449 342 Q N -2.012 117.852 119.800 0.107 0.000 2.482 342 Q HA -0.017 4.318 4.340 -0.008 0.000 0.209 342 Q C 0.191 176.043 176.000 -0.246 0.000 0.961 342 Q CA 0.798 56.574 55.803 -0.044 0.000 0.945 342 Q CB -0.353 28.354 28.738 -0.053 0.000 1.012 342 Q HN 0.768 nan 8.270 nan 0.000 0.515 343 Y N -0.394 119.922 120.300 0.025 0.000 2.612 343 Y HA 0.395 4.940 4.550 -0.009 0.000 0.250 343 Y C 1.301 177.202 175.900 0.001 0.000 1.175 343 Y CA -0.203 57.902 58.100 0.007 0.000 1.205 343 Y CB 1.201 39.650 38.460 -0.018 0.000 1.201 343 Y HN 0.251 nan 8.280 nan 0.000 0.532 344 G N 1.334 110.200 108.800 0.110 0.000 2.187 344 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.261 344 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.261 344 G C 0.131 175.061 174.900 0.050 0.000 1.000 344 G CA 0.257 45.397 45.100 0.066 0.000 0.718 344 G HN 0.394 nan 8.290 nan 0.000 0.519 345 I N 1.937 122.535 120.570 0.046 0.000 2.519 345 I HA 0.251 4.416 4.170 -0.008 0.000 0.287 345 I C -1.402 174.652 176.117 -0.106 0.000 1.047 345 I CA -2.130 59.145 61.300 -0.042 0.000 1.381 345 I CB 1.120 39.070 38.000 -0.084 0.000 1.417 345 I HN -0.080 nan 8.210 nan 0.000 0.540 346 P HA 0.089 nan 4.420 nan 0.000 0.273 346 P C -0.875 176.290 177.300 -0.224 0.000 1.428 346 P CA -0.139 62.889 63.100 -0.121 0.000 0.995 346 P CB 0.276 31.942 31.700 -0.056 0.000 1.286 347 C N 3.436 122.646 119.300 -0.151 0.000 2.535 347 C HA 0.879 5.334 4.460 -0.008 0.000 0.319 347 C C -0.028 174.965 174.990 0.005 0.000 1.171 347 C CA -0.059 58.901 59.018 -0.097 0.000 1.394 347 C CB 1.291 28.966 27.740 -0.108 0.000 1.990 347 C HN 0.660 nan 8.230 nan 0.000 0.466 348 G N 5.303 114.138 108.800 0.057 0.000 2.659 348 G HA2 0.791 4.746 3.960 -0.008 0.000 0.296 348 G HA3 0.791 4.746 3.960 -0.008 0.000 0.296 348 G C -3.335 171.589 174.900 0.041 0.000 1.369 348 G CA -0.908 44.221 45.100 0.049 0.000 0.937 348 G HN 0.613 nan 8.290 nan 0.000 0.485 349 P HA 0.306 nan 4.420 nan 0.000 0.281 349 P C -0.041 177.245 177.300 -0.024 0.000 1.249 349 P CA -0.401 62.647 63.100 -0.087 0.000 0.810 349 P CB 1.848 33.370 31.700 -0.296 0.000 1.008 350 V N 4.341 124.256 119.914 0.001 0.000 2.403 350 V HA 0.030 4.145 4.120 -0.008 0.000 0.265 350 V C 1.010 177.105 176.094 0.002 0.000 1.034 350 V CA 0.303 62.614 62.300 0.019 0.000 1.036 350 V CB -0.565 31.293 31.823 0.059 0.000 1.032 350 V HN 0.479 nan 8.190 nan 0.000 0.478 351 M N 4.714 124.324 119.600 0.017 0.000 2.162 351 M HA 0.241 4.717 4.480 -0.008 0.000 0.356 351 M C 0.645 176.971 176.300 0.043 0.000 1.303 351 M CA 0.326 55.656 55.300 0.050 0.000 1.116 351 M CB 1.132 33.769 32.600 0.062 0.000 1.632 351 M HN 0.776 nan 8.290 nan 0.000 0.469 352 S N 3.349 119.088 115.700 0.065 0.000 2.603 352 S HA 0.290 4.756 4.470 -0.008 0.000 0.268 352 S C 1.212 175.835 174.600 0.038 0.000 1.317 352 S CA -0.690 57.543 58.200 0.055 0.000 1.012 352 S CB 1.016 64.262 63.200 0.077 0.000 0.926 352 S HN 0.640 nan 8.310 nan 0.000 0.539 353 M N 1.154 120.766 119.600 0.021 0.000 2.229 353 M HA -0.018 4.457 4.480 -0.008 0.000 0.264 353 M C 2.070 178.366 176.300 -0.007 0.000 1.063 353 M CA 1.622 56.919 55.300 -0.004 0.000 1.114 353 M CB -1.664 30.930 32.600 -0.011 0.000 1.387 353 M HN 0.941 nan 8.290 nan 0.000 0.420 354 K N 0.702 121.125 120.400 0.039 0.000 2.032 354 K HA -0.194 4.121 4.320 -0.008 0.000 0.209 354 K C 1.793 178.462 176.600 0.114 0.000 1.048 354 K CA 1.730 58.074 56.287 0.094 0.000 0.927 354 K CB 0.042 32.612 32.500 0.116 0.000 0.712 354 K HN 0.360 nan 8.250 nan 0.000 0.441 355 E N 0.485 120.745 120.200 0.100 0.000 2.051 355 E HA -0.175 4.170 4.350 -0.008 0.000 0.192 355 E C 2.110 178.743 176.600 0.054 0.000 0.991 355 E CA 1.361 57.828 56.400 0.110 0.000 0.799 355 E CB -0.054 29.740 29.700 0.156 0.000 0.748 355 E HN 0.287 nan 8.360 nan 0.000 0.449 356 L N 0.474 121.705 121.223 0.013 0.000 2.056 356 L HA -0.148 4.187 4.340 -0.008 0.000 0.207 356 L C 2.582 179.389 176.870 -0.105 0.000 1.078 356 L CA 0.906 55.728 54.840 -0.029 0.000 0.749 356 L CB -0.479 41.562 42.059 -0.031 0.000 0.901 356 L HN 0.153 nan 8.230 nan 0.000 0.433 357 A N -0.919 121.775 122.820 -0.210 0.000 1.978 357 A HA -0.203 4.112 4.320 -0.008 0.000 0.220 357 A C 1.677 178.924 177.584 -0.561 0.000 1.170 357 A CA 1.512 53.283 52.037 -0.442 0.000 0.636 357 A CB -0.525 18.086 19.000 -0.648 0.000 0.810 357 A HN 0.516 nan 8.150 nan 0.000 0.448 358 H N -1.408 117.662 119.070 -0.001 0.000 2.674 358 H HA 0.160 4.711 4.556 -0.008 0.000 0.274 358 H C -0.746 174.574 175.328 -0.013 0.000 1.121 358 H CA -0.539 55.504 56.048 -0.007 0.000 1.132 358 H CB -0.181 29.579 29.762 -0.002 0.000 1.606 358 H HN 0.517 nan 8.280 nan 0.000 0.558 359 D N 2.426 122.849 120.400 0.038 0.000 2.401 359 D HA 0.032 4.667 4.640 -0.008 0.000 0.254 359 D C -1.402 174.899 176.300 0.002 0.000 1.192 359 D CA -1.552 52.459 54.000 0.017 0.000 0.885 359 D CB 1.788 42.590 40.800 0.004 0.000 1.147 359 D HN 0.005 nan 8.370 nan 0.000 0.478 360 P HA -0.143 nan 4.420 nan 0.000 0.215 360 P C 1.196 178.483 177.300 -0.023 0.000 1.157 360 P CA 0.985 64.077 63.100 -0.014 0.000 0.868 360 P CB 0.194 31.882 31.700 -0.021 0.000 0.788 361 S N -0.490 115.196 115.700 -0.024 0.000 2.359 361 S HA -0.126 4.340 4.470 -0.008 0.000 0.224 361 S C 1.889 176.469 174.600 -0.033 0.000 1.035 361 S CA 1.155 59.339 58.200 -0.027 0.000 1.018 361 S CB -1.225 61.962 63.200 -0.021 0.000 0.876 361 S HN 0.109 nan 8.310 nan 0.000 0.448 362 L N 1.076 122.279 121.223 -0.034 0.000 2.131 362 L HA -0.163 4.172 4.340 -0.008 0.000 0.210 362 L C 2.683 179.520 176.870 -0.056 0.000 1.092 362 L CA 1.177 55.989 54.840 -0.046 0.000 0.759 362 L CB -0.430 41.601 42.059 -0.047 0.000 0.903 362 L HN 0.377 nan 8.230 nan 0.000 0.435 363 Q N -0.455 119.316 119.800 -0.048 0.000 2.187 363 Q HA -0.147 4.188 4.340 -0.008 0.000 0.199 363 Q C 2.173 178.140 176.000 -0.055 0.000 0.957 363 Q CA 0.889 56.660 55.803 -0.053 0.000 0.857 363 Q CB 0.136 28.851 28.738 -0.039 0.000 0.929 363 Q HN 0.391 nan 8.270 nan 0.000 0.453 364 K N 0.237 120.610 120.400 -0.046 0.000 2.097 364 K HA -0.122 4.193 4.320 -0.008 0.000 0.206 364 K C 1.888 178.456 176.600 -0.053 0.000 1.049 364 K CA 1.582 57.842 56.287 -0.045 0.000 0.933 364 K CB -0.004 32.474 32.500 -0.037 0.000 0.717 364 K HN 0.184 nan 8.250 nan 0.000 0.442 365 V N -2.663 117.217 119.914 -0.056 0.000 3.649 365 V HA 0.298 4.413 4.120 -0.008 0.000 0.275 365 V C 0.820 176.866 176.094 -0.080 0.000 1.281 365 V CA 0.472 62.734 62.300 -0.062 0.000 1.143 365 V CB -0.415 31.374 31.823 -0.056 0.000 0.892 365 V HN 0.405 nan 8.190 nan 0.000 0.441 366 G N 0.264 109.011 108.800 -0.089 0.000 2.176 366 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.252 366 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.252 366 G C 0.484 175.311 174.900 -0.122 0.000 1.024 366 G CA 0.795 45.826 45.100 -0.115 0.000 0.755 366 G HN 0.556 nan 8.290 nan 0.000 0.507 367 T N -1.048 113.444 114.554 -0.104 0.000 3.010 367 T HA 0.290 4.635 4.350 -0.008 0.000 0.252 367 T C 1.074 175.713 174.700 -0.102 0.000 1.047 367 T CA 1.042 63.078 62.100 -0.105 0.000 1.140 367 T CB 0.528 69.339 68.868 -0.094 0.000 0.885 367 T HN 0.283 nan 8.240 nan 0.000 0.464 368 V N 2.687 122.544 119.914 -0.095 0.000 2.370 368 V HA 0.513 4.628 4.120 -0.008 0.000 0.283 368 V C -0.590 175.442 176.094 -0.103 0.000 1.023 368 V CA -0.677 61.566 62.300 -0.095 0.000 0.857 368 V CB 1.642 33.412 31.823 -0.089 0.000 0.985 368 V HN 0.025 nan 8.190 nan 0.000 0.443 369 V N 4.091 123.934 119.914 -0.119 0.000 2.540 369 V HA 0.383 4.498 4.120 -0.008 0.000 0.302 369 V C 0.003 176.010 176.094 -0.145 0.000 1.035 369 V CA -0.782 61.434 62.300 -0.141 0.000 0.873 369 V CB 1.940 33.647 31.823 -0.193 0.000 0.992 369 V HN 0.948 nan 8.190 nan 0.000 0.428 370 E N 3.522 123.645 120.200 -0.129 0.000 2.217 370 E HA 0.341 4.686 4.350 -0.008 0.000 0.279 370 E C -0.899 175.586 176.600 -0.192 0.000 1.068 370 E CA -0.350 55.966 56.400 -0.140 0.000 0.882 370 E CB 1.172 30.821 29.700 -0.084 0.000 1.039 370 E HN 0.526 nan 8.360 nan 0.000 0.418 371 V N 5.411 125.136 119.914 -0.316 0.000 2.461 371 V HA 0.059 4.174 4.120 -0.008 0.000 0.275 371 V C 0.158 176.126 176.094 -0.210 0.000 1.047 371 V CA -0.665 61.439 62.300 -0.326 0.000 0.955 371 V CB 1.425 32.898 31.823 -0.584 0.000 0.988 371 V HN 0.490 nan 8.190 nan 0.000 0.471 372 V N 4.636 124.482 119.914 -0.112 0.000 2.370 372 V HA 0.165 4.281 4.120 -0.008 0.000 0.257 372 V C 0.224 176.312 176.094 -0.010 0.000 1.064 372 V CA 0.068 62.337 62.300 -0.050 0.000 0.975 372 V CB 0.613 32.415 31.823 -0.034 0.000 1.067 372 V HN 0.880 nan 8.190 nan 0.000 0.485 373 D N 4.655 125.067 120.400 0.020 0.000 2.464 373 D HA 0.142 4.777 4.640 -0.008 0.000 0.243 373 D C 1.196 177.537 176.300 0.069 0.000 1.104 373 D CA -0.429 53.617 54.000 0.077 0.000 0.883 373 D CB 1.456 42.353 40.800 0.162 0.000 1.050 373 D HN 0.644 nan 8.370 nan 0.000 0.524 374 E N 4.169 124.402 120.200 0.056 0.000 2.427 374 E HA -0.118 4.227 4.350 -0.008 0.000 0.196 374 E C 1.163 177.793 176.600 0.050 0.000 1.028 374 E CA 0.328 56.755 56.400 0.045 0.000 0.864 374 E CB 0.180 29.901 29.700 0.035 0.000 0.813 374 E HN 0.420 nan 8.360 nan 0.000 0.514 375 I N 1.040 121.649 120.570 0.064 0.000 2.429 375 I HA -0.012 4.153 4.170 -0.008 0.000 0.247 375 I C 2.276 178.432 176.117 0.065 0.000 1.099 375 I CA 0.820 62.157 61.300 0.061 0.000 1.422 375 I CB -0.661 37.381 38.000 0.070 0.000 1.112 375 I HN 0.109 nan 8.210 nan 0.000 0.430 376 R N 0.462 121.014 120.500 0.087 0.000 2.308 376 R HA 0.378 4.713 4.340 -0.008 0.000 0.202 376 R C 0.507 176.861 176.300 0.089 0.000 0.898 376 R CA 0.521 56.675 56.100 0.090 0.000 1.046 376 R CB 0.531 30.900 30.300 0.115 0.000 1.026 376 R HN 0.392 nan 8.270 nan 0.000 0.512 377 G N 1.681 110.534 108.800 0.088 0.000 2.692 377 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.686 377 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.686 377 G C -1.025 173.942 174.900 0.112 0.000 1.243 377 G CA -0.896 44.253 45.100 0.082 0.000 0.782 377 G HN 0.314 nan 8.290 nan 0.000 0.625 378 N N 0.634 119.379 118.700 0.075 0.000 2.441 378 N HA 0.423 5.158 4.740 -0.008 0.000 0.251 378 N C 0.346 175.923 175.510 0.111 0.000 1.242 378 N CA 1.048 54.126 53.050 0.046 0.000 0.898 378 N CB 0.305 38.793 38.487 0.001 0.000 1.100 378 N HN 0.900 nan 8.380 nan 0.000 0.443 379 H N -1.066 118.019 119.070 0.024 0.000 2.985 379 H HA 0.485 5.036 4.556 -0.009 0.000 0.360 379 H C -1.263 174.065 175.328 0.000 0.000 1.221 379 H CA -0.958 55.102 56.048 0.021 0.000 1.121 379 H CB 0.647 30.428 29.762 0.031 0.000 1.854 379 H HN 0.217 nan 8.280 nan 0.000 0.551 380 L N 1.135 122.405 121.223 0.079 0.000 2.399 380 L HA 0.558 4.893 4.340 -0.008 0.000 0.266 380 L C 0.387 177.312 176.870 0.092 0.000 1.114 380 L CA -0.328 54.511 54.840 -0.001 0.000 0.804 380 L CB 1.656 43.703 42.059 -0.019 0.000 1.146 380 L HN 0.857 nan 8.230 nan 0.000 0.451 381 T N 0.625 115.172 114.554 -0.012 0.000 2.787 381 T HA 0.508 4.853 4.350 -0.008 0.000 0.297 381 T C -1.127 173.539 174.700 -0.058 0.000 1.221 381 T CA -0.411 61.690 62.100 0.002 0.000 1.006 381 T CB 1.787 70.694 68.868 0.064 0.000 1.328 381 T HN 0.169 nan 8.240 nan 0.000 0.509 382 V N 2.652 122.527 119.914 -0.065 0.000 2.498 382 V HA 0.606 4.721 4.120 -0.008 0.000 0.279 382 V C 1.316 177.405 176.094 -0.008 0.000 1.048 382 V CA 0.094 62.354 62.300 -0.067 0.000 0.967 382 V CB 0.964 32.733 31.823 -0.090 0.000 0.988 382 V HN 1.029 nan 8.190 nan 0.000 0.473 383 G N 2.875 111.633 108.800 -0.069 0.000 2.531 383 G HA2 0.553 4.508 3.960 -0.008 0.000 0.253 383 G HA3 0.553 4.508 3.960 -0.008 0.000 0.253 383 G C 0.059 174.962 174.900 0.006 0.000 1.439 383 G CA -0.136 44.895 45.100 -0.115 0.000 1.056 383 G HN 1.059 nan 8.290 nan 0.000 0.555 384 A N 0.593 123.403 122.820 -0.017 0.000 2.404 384 A HA 0.533 4.848 4.320 -0.008 0.000 0.273 384 A C -1.131 176.295 177.584 -0.262 0.000 1.144 384 A CA -1.028 51.002 52.037 -0.013 0.000 0.806 384 A CB 0.671 19.815 19.000 0.241 0.000 1.080 384 A HN 0.387 nan 8.150 nan 0.000 0.509 385 P HA 0.078 nan 4.420 nan 0.000 0.249 385 P C -0.495 176.504 177.300 -0.502 0.000 1.229 385 P CA 0.444 63.232 63.100 -0.521 0.000 0.788 385 P CB -0.167 31.230 31.700 -0.504 0.000 1.072 386 F N 0.390 120.356 119.950 0.026 0.000 2.427 386 F HA 0.554 5.076 4.527 -0.007 0.000 0.346 386 F C 0.583 176.309 175.800 -0.124 0.000 1.120 386 F CA -1.468 56.469 58.000 -0.105 0.000 1.033 386 F CB 1.004 39.929 39.000 -0.125 0.000 1.126 386 F HN -0.438 nan 8.300 nan 0.000 0.462 387 K N 3.839 124.181 120.400 -0.096 0.000 2.235 387 K HA 0.499 4.815 4.320 -0.008 0.000 0.266 387 K C -1.346 175.158 176.600 -0.160 0.000 0.980 387 K CA -0.521 55.737 56.287 -0.048 0.000 0.849 387 K CB 1.667 34.136 32.500 -0.051 0.000 1.098 387 K HN 0.496 nan 8.250 nan 0.000 0.445 388 F N 0.241 120.231 119.950 0.067 0.000 2.492 388 F HA 0.126 4.648 4.527 -0.008 0.000 0.327 388 F C 1.842 177.680 175.800 0.063 0.000 1.079 388 F CA -0.593 57.477 58.000 0.117 0.000 0.967 388 F CB 1.647 40.822 39.000 0.293 0.000 1.169 388 F HN 0.548 nan 8.300 nan 0.000 0.472 389 S N 0.553 116.392 115.700 0.231 0.000 2.402 389 S HA -0.039 4.426 4.470 -0.008 0.000 0.229 389 S C 1.531 176.216 174.600 0.143 0.000 1.021 389 S CA 0.944 59.225 58.200 0.136 0.000 0.974 389 S CB -0.501 62.757 63.200 0.096 0.000 0.800 389 S HN 0.848 nan 8.310 nan 0.000 0.484 390 G N 0.150 109.074 108.800 0.207 0.000 3.774 390 G HA2 0.501 4.456 3.960 -0.008 0.000 0.287 390 G HA3 0.501 4.456 3.960 -0.008 0.000 0.287 390 G C -0.503 174.536 174.900 0.231 0.000 1.030 390 G CA -0.437 44.763 45.100 0.167 0.000 0.824 390 G HN 0.496 nan 8.290 nan 0.000 0.518 391 F N -0.117 119.868 119.950 0.058 0.000 2.654 391 F HA 0.695 5.218 4.527 -0.008 0.000 0.314 391 F C -2.067 173.759 175.800 0.044 0.000 1.116 391 F CA -1.235 56.766 58.000 0.001 0.000 1.017 391 F CB 1.723 40.652 39.000 -0.118 0.000 1.285 391 F HN -0.086 nan 8.300 nan 0.000 0.448 392 Q N 6.200 125.634 119.800 -0.610 0.000 2.304 392 Q HA 0.576 4.911 4.340 -0.008 0.000 0.270 392 Q C -2.690 172.937 176.000 -0.622 0.000 1.035 392 Q CA -2.125 53.291 55.803 -0.645 0.000 0.781 392 Q CB 2.724 31.311 28.738 -0.252 0.000 1.261 392 Q HN 0.375 nan 8.270 nan 0.000 0.444 393 P HA 0.036 nan 4.420 nan 0.000 0.269 393 P C -1.095 176.108 177.300 -0.162 0.000 1.209 393 P CA -0.020 62.950 63.100 -0.217 0.000 0.776 393 P CB 0.564 32.139 31.700 -0.209 0.000 0.876 394 E N 2.044 122.202 120.200 -0.070 0.000 2.255 394 E HA 0.311 4.656 4.350 -0.008 0.000 0.245 394 E C -0.373 176.165 176.600 -0.103 0.000 0.909 394 E CA -0.366 55.984 56.400 -0.083 0.000 0.747 394 E CB 0.606 30.293 29.700 -0.021 0.000 1.215 394 E HN 0.381 nan 8.360 nan 0.000 0.424 395 I N 3.007 123.450 120.570 -0.211 0.000 2.416 395 I HA 0.094 4.259 4.170 -0.008 0.000 0.288 395 I C 0.598 176.661 176.117 -0.090 0.000 1.051 395 I CA 0.075 61.233 61.300 -0.237 0.000 1.375 395 I CB 0.639 38.368 38.000 -0.452 0.000 1.407 395 I HN 0.377 nan 8.210 nan 0.000 0.516 396 T N 3.023 117.579 114.554 0.003 0.000 2.887 396 T HA 0.548 4.893 4.350 -0.008 0.000 0.288 396 T C -0.103 174.641 174.700 0.074 0.000 1.021 396 T CA -1.204 60.914 62.100 0.029 0.000 1.000 396 T CB 1.548 70.440 68.868 0.041 0.000 1.034 396 T HN 0.682 nan 8.240 nan 0.000 0.467 397 R N 1.585 122.133 120.500 0.080 0.000 2.811 397 R HA 0.533 4.869 4.340 -0.008 0.000 0.265 397 R C 0.294 176.690 176.300 0.158 0.000 1.026 397 R CA -0.368 55.813 56.100 0.135 0.000 1.142 397 R CB -0.208 30.174 30.300 0.137 0.000 1.027 397 R HN 0.826 nan 8.270 nan 0.000 0.465 398 A N 3.375 126.306 122.820 0.185 0.000 2.445 398 A HA 0.322 4.637 4.320 -0.008 0.000 0.242 398 A C -1.930 175.827 177.584 0.287 0.000 1.075 398 A CA -1.430 50.705 52.037 0.164 0.000 0.777 398 A CB -0.273 18.754 19.000 0.046 0.000 1.013 398 A HN 0.778 nan 8.150 nan 0.000 0.493 399 P HA 0.286 nan 4.420 nan 0.000 0.278 399 P C -0.510 176.984 177.300 0.322 0.000 1.238 399 P CA -0.148 63.176 63.100 0.373 0.000 0.794 399 P CB 0.597 32.544 31.700 0.411 0.000 0.955 400 L N 2.023 123.347 121.223 0.170 0.000 2.473 400 L HA 0.105 4.440 4.340 -0.008 0.000 0.268 400 L C 1.172 178.068 176.870 0.043 0.000 1.215 400 L CA -0.881 53.996 54.840 0.062 0.000 0.823 400 L CB -0.105 41.961 42.059 0.012 0.000 1.099 400 L HN 0.296 nan 8.230 nan 0.000 0.483 401 L N 2.698 123.907 121.223 -0.024 0.000 2.534 401 L HA 0.195 4.530 4.340 -0.008 0.000 0.271 401 L C 1.034 177.914 176.870 0.016 0.000 1.178 401 L CA 1.186 56.017 54.840 -0.014 0.000 0.907 401 L CB 0.024 42.050 42.059 -0.054 0.000 1.164 401 L HN 0.778 nan 8.230 nan 0.000 0.482 402 G N 2.964 111.792 108.800 0.047 0.000 2.179 402 G HA2 -0.368 3.587 3.960 -0.008 0.000 0.257 402 G HA3 -0.368 3.587 3.960 -0.008 0.000 0.257 402 G C 0.900 175.812 174.900 0.020 0.000 1.010 402 G CA 0.745 45.875 45.100 0.050 0.000 0.736 402 G HN 0.824 nan 8.290 nan 0.000 0.513 403 E N -0.756 119.424 120.200 -0.035 0.000 2.204 403 E HA -0.122 4.223 4.350 -0.008 0.000 0.195 403 E C 1.548 177.911 176.600 -0.395 0.000 0.990 403 E CA 1.321 57.575 56.400 -0.244 0.000 0.821 403 E CB -0.021 29.445 29.700 -0.390 0.000 0.750 403 E HN 0.828 nan 8.360 nan 0.000 0.477 404 H N -1.684 117.417 119.070 0.052 0.000 2.674 404 H HA 0.214 4.765 4.556 -0.008 0.000 0.274 404 H C 1.270 176.624 175.328 0.044 0.000 1.121 404 H CA 0.222 56.297 56.048 0.045 0.000 1.132 404 H CB 0.815 30.600 29.762 0.038 0.000 1.606 404 H HN -0.004 nan 8.280 nan 0.000 0.558 405 T N 0.580 115.205 114.554 0.118 0.000 2.635 405 T HA -0.185 4.160 4.350 -0.008 0.000 0.267 405 T C 1.355 176.116 174.700 0.101 0.000 1.040 405 T CA 2.000 64.157 62.100 0.095 0.000 1.156 405 T CB -0.092 68.828 68.868 0.086 0.000 0.863 405 T HN 0.439 nan 8.240 nan 0.000 0.430 406 D N 0.399 120.873 120.400 0.123 0.000 2.123 406 D HA -0.041 4.594 4.640 -0.008 0.000 0.200 406 D C 2.120 178.469 176.300 0.081 0.000 0.976 406 D CA 0.801 54.868 54.000 0.112 0.000 0.831 406 D CB -0.444 40.417 40.800 0.102 0.000 0.974 406 D HN 0.537 nan 8.370 nan 0.000 0.469 407 E N 0.703 120.955 120.200 0.086 0.000 2.070 407 E HA -0.179 4.166 4.350 -0.008 0.000 0.197 407 E C 1.988 178.629 176.600 0.069 0.000 1.004 407 E CA 1.171 57.622 56.400 0.085 0.000 0.805 407 E CB 0.107 29.884 29.700 0.128 0.000 0.744 407 E HN -0.001 nan 8.360 nan 0.000 0.451 408 V N 1.025 120.984 119.914 0.075 0.000 2.427 408 V HA -0.227 3.888 4.120 -0.008 0.000 0.248 408 V C 2.399 178.514 176.094 0.034 0.000 1.051 408 V CA 1.351 63.677 62.300 0.044 0.000 1.048 408 V CB -0.350 31.496 31.823 0.038 0.000 0.666 408 V HN 0.341 nan 8.190 nan 0.000 0.456 409 L N -0.569 120.680 121.223 0.043 0.000 2.093 409 L HA -0.161 4.174 4.340 -0.008 0.000 0.208 409 L C 2.549 179.441 176.870 0.036 0.000 1.085 409 L CA 1.561 56.424 54.840 0.038 0.000 0.755 409 L CB -0.513 41.575 42.059 0.048 0.000 0.904 409 L HN 0.274 nan 8.230 nan 0.000 0.435 410 K N -0.051 120.374 120.400 0.041 0.000 2.148 410 K HA -0.169 4.146 4.320 -0.008 0.000 0.204 410 K C 1.916 178.531 176.600 0.026 0.000 1.050 410 K CA 1.141 57.448 56.287 0.034 0.000 0.942 410 K CB -0.026 32.495 32.500 0.035 0.000 0.724 410 K HN 0.358 nan 8.250 nan 0.000 0.446 411 E N 0.759 120.974 120.200 0.024 0.000 2.150 411 E HA -0.120 4.226 4.350 -0.008 0.000 0.193 411 E C 1.846 178.454 176.600 0.013 0.000 0.985 411 E CA 0.659 57.069 56.400 0.016 0.000 0.814 411 E CB 0.014 29.722 29.700 0.013 0.000 0.752 411 E HN 0.245 nan 8.360 nan 0.000 0.466 412 L N -0.697 120.535 121.223 0.015 0.000 2.275 412 L HA -0.030 4.305 4.340 -0.008 0.000 0.215 412 L C 1.559 178.438 176.870 0.016 0.000 1.119 412 L CA 0.906 55.754 54.840 0.014 0.000 0.790 412 L CB -0.056 42.013 42.059 0.017 0.000 0.919 412 L HN 0.362 nan 8.230 nan 0.000 0.443 413 G N -0.495 108.316 108.800 0.018 0.000 2.159 413 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.170 413 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.170 413 G C 0.093 175.005 174.900 0.021 0.000 1.007 413 G CA -0.604 44.506 45.100 0.018 0.000 0.672 413 G HN 0.111 nan 8.290 nan 0.000 0.507 414 L N 1.880 123.118 121.223 0.025 0.000 2.380 414 L HA 0.443 4.779 4.340 -0.008 0.000 0.273 414 L C 0.888 177.775 176.870 0.029 0.000 1.138 414 L CA -0.402 54.455 54.840 0.028 0.000 0.832 414 L CB 0.395 42.474 42.059 0.033 0.000 1.124 414 L HN 0.467 nan 8.230 nan 0.000 0.454 415 D N 0.059 120.475 120.400 0.027 0.000 2.377 415 D HA 0.028 4.663 4.640 -0.008 0.000 0.245 415 D C 0.264 176.582 176.300 0.030 0.000 1.196 415 D CA -0.539 53.476 54.000 0.025 0.000 0.962 415 D CB 0.821 41.634 40.800 0.021 0.000 1.127 415 D HN 0.406 nan 8.370 nan 0.000 0.471 416 D N -0.155 120.261 120.400 0.027 0.000 2.218 416 D HA -0.086 4.550 4.640 -0.008 0.000 0.204 416 D C 1.939 178.257 176.300 0.031 0.000 0.976 416 D CA 1.510 55.527 54.000 0.028 0.000 0.853 416 D CB -0.431 40.380 40.800 0.018 0.000 0.939 416 D HN 0.523 nan 8.370 nan 0.000 0.481 417 A N 0.401 123.237 122.820 0.027 0.000 1.929 417 A HA -0.110 4.205 4.320 -0.008 0.000 0.216 417 A C 2.078 179.684 177.584 0.036 0.000 1.176 417 A CA 0.932 52.986 52.037 0.028 0.000 0.628 417 A CB -0.163 18.849 19.000 0.022 0.000 0.816 417 A HN -0.074 nan 8.150 nan 0.000 0.444 418 K N 0.218 120.641 120.400 0.037 0.000 2.097 418 K HA 0.017 4.332 4.320 -0.008 0.000 0.205 418 K C 1.745 178.379 176.600 0.057 0.000 1.050 418 K CA 1.120 57.431 56.287 0.041 0.000 0.938 418 K CB -0.466 32.055 32.500 0.035 0.000 0.718 418 K HN 0.587 nan 8.250 nan 0.000 0.442 419 I N 0.798 121.410 120.570 0.071 0.000 2.179 419 I HA -0.294 3.871 4.170 -0.008 0.000 0.242 419 I C 2.241 178.466 176.117 0.180 0.000 1.088 419 I CA 1.285 62.658 61.300 0.121 0.000 1.357 419 I CB -0.165 37.910 38.000 0.124 0.000 1.051 419 I HN 0.106 nan 8.210 nan 0.000 0.409 420 K N 0.364 120.833 120.400 0.115 0.000 2.097 420 K HA -0.234 4.081 4.320 -0.008 0.000 0.206 420 K C 2.070 178.731 176.600 0.103 0.000 1.049 420 K CA 1.301 57.647 56.287 0.098 0.000 0.933 420 K CB -0.167 32.358 32.500 0.041 0.000 0.717 420 K HN 0.363 nan 8.250 nan 0.000 0.442 421 E N 1.258 121.503 120.200 0.075 0.000 2.051 421 E HA -0.186 4.159 4.350 -0.008 0.000 0.192 421 E C 2.045 178.680 176.600 0.059 0.000 0.991 421 E CA 0.896 57.330 56.400 0.058 0.000 0.799 421 E CB 0.012 29.737 29.700 0.041 0.000 0.748 421 E HN 0.228 nan 8.360 nan 0.000 0.449 422 L N 0.392 121.648 121.223 0.055 0.000 2.046 422 L HA -0.202 4.133 4.340 -0.008 0.000 0.208 422 L C 2.774 179.633 176.870 -0.017 0.000 1.077 422 L CA 1.135 55.980 54.840 0.009 0.000 0.747 422 L CB -0.631 41.416 42.059 -0.020 0.000 0.896 422 L HN 0.289 nan 8.230 nan 0.000 0.432 423 H N -0.426 118.655 119.070 0.018 0.000 2.353 423 H HA -0.091 4.460 4.556 -0.008 0.000 0.300 423 H C 2.262 177.598 175.328 0.013 0.000 1.090 423 H CA 1.550 57.607 56.048 0.015 0.000 1.327 423 H CB 0.119 29.889 29.762 0.012 0.000 1.383 423 H HN 0.364 nan 8.280 nan 0.000 0.508 424 A N 0.957 123.859 122.820 0.137 0.000 1.930 424 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 424 A C 2.238 179.852 177.584 0.050 0.000 1.175 424 A CA 1.259 53.343 52.037 0.077 0.000 0.627 424 A CB -0.267 18.768 19.000 0.059 0.000 0.815 424 A HN 0.229 nan 8.150 nan 0.000 0.443 425 K N -0.585 119.839 120.400 0.040 0.000 2.487 425 K HA 0.018 4.333 4.320 -0.008 0.000 0.192 425 K C -0.240 176.369 176.600 0.016 0.000 1.027 425 K CA 0.295 56.597 56.287 0.024 0.000 1.054 425 K CB -0.089 32.423 32.500 0.021 0.000 0.824 425 K HN 0.546 nan 8.250 nan 0.000 0.510 426 Q N -0.785 119.024 119.800 0.014 0.000 2.475 426 Q HA -0.158 4.177 4.340 -0.008 0.000 0.280 426 Q C 0.718 176.710 176.000 -0.013 0.000 1.234 426 Q CA 0.622 56.427 55.803 0.003 0.000 0.873 426 Q CB -2.205 26.541 28.738 0.014 0.000 1.256 426 Q HN 0.367 nan 8.270 nan 0.000 0.475 427 V N -3.949 115.946 119.914 -0.032 0.000 2.949 427 V HA 0.188 4.303 4.120 -0.008 0.000 0.245 427 V C 1.061 177.117 176.094 -0.064 0.000 1.086 427 V CA 0.986 63.268 62.300 -0.029 0.000 1.097 427 V CB 0.479 32.294 31.823 -0.013 0.000 0.762 427 V HN 0.318 nan 8.190 nan 0.000 0.470 428 V N 0.000 119.822 119.914 -0.153 0.000 2.409 428 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 428 V CA 0.000 62.160 62.300 -0.234 0.000 1.235 428 V CB 0.000 31.619 31.823 -0.339 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556