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 2rii_1_B DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PNFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVC DATA SEQUENCE PTEIIAFSDR AEEFKKLNSQ VIGASVDSHF EHLAWVNTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TVNDLPVGRS DATA SEQUENCE VDETLRLVQA FQFTDKHGEV SPAGWKPGSD TIKPD 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.626 174.600 0.044 0.000 1.055 3 S CA 0.000 58.261 58.200 0.102 0.000 1.107 3 S CB 0.000 63.327 63.200 0.212 0.000 0.593 4 G N 5.227 114.037 108.800 0.017 0.000 2.632 4 G HA2 -0.339 3.613 3.960 -0.012 0.000 0.322 4 G HA3 -0.339 3.613 3.960 -0.012 0.000 0.322 4 G C 0.314 175.167 174.900 -0.079 0.000 1.326 4 G CA 1.003 46.079 45.100 -0.039 0.000 0.986 4 G HN 0.810 nan 8.290 nan 0.000 0.541 5 N N 1.583 120.196 118.700 -0.144 0.000 2.279 5 N HA 0.533 5.266 4.740 -0.012 0.000 0.226 5 N C 0.287 175.662 175.510 -0.224 0.000 1.126 5 N CA 0.590 53.542 53.050 -0.163 0.000 0.846 5 N CB 0.752 39.148 38.487 -0.152 0.000 1.050 5 N HN 0.834 nan 8.380 nan 0.000 0.502 6 A N 0.833 123.506 122.820 -0.244 0.000 2.279 6 A HA 0.398 4.710 4.320 -0.012 0.000 0.306 6 A C -0.019 177.545 177.584 -0.034 0.000 1.300 6 A CA -0.193 51.707 52.037 -0.228 0.000 0.925 6 A CB 0.245 19.046 19.000 -0.332 0.000 1.152 6 A HN 0.125 nan 8.150 nan 0.000 0.544 7 K N 2.530 122.935 120.400 0.008 0.000 2.316 7 K HA 0.489 4.802 4.320 -0.012 0.000 0.251 7 K C -0.608 176.091 176.600 0.165 0.000 0.934 7 K CA -0.814 55.535 56.287 0.104 0.000 0.802 7 K CB 1.908 34.470 32.500 0.104 0.000 1.171 7 K HN 0.569 nan 8.250 nan 0.000 0.426 8 I N 2.312 122.977 120.570 0.157 0.000 2.598 8 I HA 0.004 4.167 4.170 -0.012 0.000 0.284 8 I C 1.397 177.561 176.117 0.079 0.000 1.140 8 I CA 1.212 62.584 61.300 0.121 0.000 1.420 8 I CB -0.043 38.028 38.000 0.120 0.000 1.387 8 I HN 1.096 nan 8.210 nan 0.000 0.553 9 G N 5.498 114.305 108.800 0.012 0.000 2.232 9 G HA2 -0.178 3.775 3.960 -0.012 0.000 0.226 9 G HA3 -0.178 3.775 3.960 -0.012 0.000 0.226 9 G C 0.387 175.169 174.900 -0.198 0.000 0.996 9 G CA -0.377 44.660 45.100 -0.104 0.000 0.626 9 G HN 0.641 nan 8.290 nan 0.000 0.509 10 H N 1.220 120.288 119.070 -0.004 0.000 2.567 10 H HA 0.462 5.010 4.556 -0.013 0.000 0.345 10 H C -2.267 173.041 175.328 -0.033 0.000 1.169 10 H CA -1.556 54.481 56.048 -0.019 0.000 1.227 10 H CB 1.580 31.328 29.762 -0.022 0.000 1.607 10 H HN 0.092 nan 8.280 nan 0.000 0.534 11 P HA 0.036 nan 4.420 nan 0.000 0.270 11 P C -0.674 176.623 177.300 -0.005 0.000 1.223 11 P CA -0.158 62.952 63.100 0.016 0.000 0.785 11 P CB 0.458 32.158 31.700 -0.000 0.000 0.923 12 A N 3.129 125.935 122.820 -0.023 0.000 2.386 12 A HA 0.401 4.713 4.320 -0.012 0.000 0.248 12 A C -2.111 175.418 177.584 -0.091 0.000 1.082 12 A CA -1.191 50.830 52.037 -0.027 0.000 0.789 12 A CB -1.241 17.794 19.000 0.057 0.000 1.025 12 A HN 0.401 nan 8.150 nan 0.000 0.490 13 P HA 0.101 nan 4.420 nan 0.000 0.270 13 P C -0.369 176.929 177.300 -0.003 0.000 1.242 13 P CA -0.047 62.931 63.100 -0.204 0.000 0.768 13 P CB 0.291 31.699 31.700 -0.486 0.000 0.820 14 N N 2.982 121.659 118.700 -0.037 0.000 2.444 14 N HA 0.410 5.142 4.740 -0.012 0.000 0.255 14 N C -0.830 174.699 175.510 0.033 0.000 1.255 14 N CA 0.001 52.989 53.050 -0.104 0.000 0.933 14 N CB 0.096 38.503 38.487 -0.133 0.000 1.143 14 N HN 0.275 nan 8.380 nan 0.000 0.453 15 F N -1.510 118.420 119.950 -0.032 0.000 2.619 15 F HA 0.573 5.092 4.527 -0.013 0.000 0.308 15 F C -0.607 175.163 175.800 -0.050 0.000 1.097 15 F CA -1.182 56.802 58.000 -0.027 0.000 0.953 15 F CB 1.367 40.356 39.000 -0.019 0.000 1.287 15 F HN 0.222 nan 8.300 nan 0.000 0.446 16 K N 2.141 122.649 120.400 0.180 0.000 2.324 16 K HA 0.909 5.222 4.320 -0.012 0.000 0.253 16 K C -1.456 175.241 176.600 0.161 0.000 0.932 16 K CA -0.642 55.723 56.287 0.130 0.000 0.799 16 K CB 2.039 34.555 32.500 0.026 0.000 1.154 16 K HN 1.140 nan 8.250 nan 0.000 0.425 17 A N 1.416 124.321 122.820 0.142 0.000 2.581 17 A HA 0.504 4.816 4.320 -0.012 0.000 0.290 17 A C -1.199 176.366 177.584 -0.032 0.000 1.119 17 A CA -0.705 51.354 52.037 0.037 0.000 0.670 17 A CB 1.575 20.585 19.000 0.017 0.000 1.280 17 A HN 0.599 nan 8.150 nan 0.000 0.425 18 T N -0.230 114.233 114.554 -0.150 0.000 2.882 18 T HA 0.720 5.063 4.350 -0.012 0.000 0.287 18 T C -0.156 174.386 174.700 -0.263 0.000 0.992 18 T CA 0.500 62.423 62.100 -0.294 0.000 1.076 18 T CB 0.709 69.194 68.868 -0.637 0.000 0.961 18 T HN 2.140 nan 8.240 nan 0.000 0.490 19 A N 3.546 126.263 122.820 -0.173 0.000 2.556 19 A HA 0.740 5.052 4.320 -0.012 0.000 0.294 19 A C -0.993 176.635 177.584 0.073 0.000 1.091 19 A CA -0.724 51.302 52.037 -0.018 0.000 0.704 19 A CB 1.709 20.737 19.000 0.046 0.000 1.300 19 A HN 0.771 nan 8.150 nan 0.000 0.406 20 V N 2.634 122.648 119.914 0.167 0.000 2.481 20 V HA 0.487 4.599 4.120 -0.012 0.000 0.286 20 V C -0.120 176.056 176.094 0.135 0.000 1.042 20 V CA -0.457 61.974 62.300 0.219 0.000 0.928 20 V CB 1.362 33.350 31.823 0.274 0.000 0.986 20 V HN 0.853 nan 8.190 nan 0.000 0.462 21 M N 5.013 124.682 119.600 0.114 0.000 2.528 21 M HA 0.429 4.901 4.480 -0.012 0.000 0.318 21 M C -1.556 174.779 176.300 0.058 0.000 1.195 21 M CA -2.772 52.577 55.300 0.081 0.000 1.000 21 M CB 0.632 33.278 32.600 0.076 0.000 1.615 21 M HN 0.200 nan 8.290 nan 0.000 0.469 22 P HA -0.228 nan 4.420 nan 0.000 0.219 22 P C 0.570 177.885 177.300 0.025 0.000 1.149 22 P CA 1.667 64.785 63.100 0.031 0.000 0.835 22 P CB -0.040 31.681 31.700 0.036 0.000 0.778 23 D N -3.093 117.323 120.400 0.028 0.000 2.354 23 D HA 0.066 4.698 4.640 -0.012 0.000 0.209 23 D C 1.569 177.875 176.300 0.011 0.000 1.015 23 D CA 1.051 55.061 54.000 0.017 0.000 0.867 23 D CB -0.352 40.457 40.800 0.015 0.000 0.933 23 D HN 0.267 nan 8.370 nan 0.000 0.520 24 G N 0.092 108.905 108.800 0.021 0.000 2.376 24 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.208 24 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.208 24 G C 0.202 175.093 174.900 -0.015 0.000 1.032 24 G CA -0.090 45.017 45.100 0.013 0.000 0.641 24 G HN 0.426 nan 8.290 nan 0.000 0.503 25 Q N 0.524 120.305 119.800 -0.032 0.000 2.392 25 Q HA 0.475 4.808 4.340 -0.012 0.000 0.262 25 Q C 0.002 176.017 176.000 0.025 0.000 1.003 25 Q CA -0.457 55.293 55.803 -0.088 0.000 0.888 25 Q CB 0.395 29.103 28.738 -0.051 0.000 1.260 25 Q HN 0.267 nan 8.270 nan 0.000 0.435 26 F N 1.902 121.848 119.950 -0.006 0.000 2.553 26 F HA 0.156 4.676 4.527 -0.012 0.000 0.356 26 F C 0.709 176.476 175.800 -0.056 0.000 1.142 26 F CA 0.255 58.218 58.000 -0.062 0.000 1.322 26 F CB 0.110 39.031 39.000 -0.132 0.000 1.126 26 F HN 0.354 nan 8.300 nan 0.000 0.599 27 K N 0.501 120.988 120.400 0.145 0.000 2.433 27 K HA 0.435 4.747 4.320 -0.012 0.000 0.252 27 K C -1.839 174.760 176.600 -0.002 0.000 1.015 27 K CA -0.797 55.528 56.287 0.063 0.000 0.860 27 K CB 1.826 34.358 32.500 0.054 0.000 1.359 27 K HN 0.471 nan 8.250 nan 0.000 0.452 28 D N 2.194 122.586 120.400 -0.014 0.000 2.462 28 D HA 0.329 4.962 4.640 -0.012 0.000 0.245 28 D C -0.773 175.519 176.300 -0.014 0.000 1.122 28 D CA -0.315 53.660 54.000 -0.041 0.000 0.864 28 D CB 0.761 41.529 40.800 -0.054 0.000 1.098 28 D HN 0.423 nan 8.370 nan 0.000 0.541 29 I N -0.943 119.636 120.570 0.014 0.000 2.957 29 I HA 0.825 4.987 4.170 -0.012 0.000 0.310 29 I C -0.348 175.789 176.117 0.034 0.000 1.063 29 I CA -0.931 60.390 61.300 0.036 0.000 1.033 29 I CB 2.234 40.308 38.000 0.123 0.000 1.230 29 I HN 0.223 nan 8.210 nan 0.000 0.447 30 S N 2.929 118.610 115.700 -0.032 0.000 2.569 30 S HA 0.413 4.876 4.470 -0.012 0.000 0.280 30 S C 0.353 174.775 174.600 -0.295 0.000 1.111 30 S CA -0.759 57.333 58.200 -0.180 0.000 0.887 30 S CB 1.851 64.952 63.200 -0.166 0.000 1.095 30 S HN 0.949 nan 8.310 nan 0.000 0.476 31 L N 2.903 123.637 121.223 -0.815 0.000 2.081 31 L HA -0.036 4.297 4.340 -0.012 0.000 0.212 31 L C 2.260 178.999 176.870 -0.217 0.000 1.080 31 L CA 2.379 56.792 54.840 -0.711 0.000 0.754 31 L CB -1.190 40.182 42.059 -1.145 0.000 0.893 31 L HN 0.846 nan 8.230 nan 0.000 0.433 32 S N -0.255 115.306 115.700 -0.232 0.000 2.419 32 S HA -0.176 4.287 4.470 -0.012 0.000 0.235 32 S C 1.343 175.861 174.600 -0.138 0.000 1.019 32 S CA 1.208 59.321 58.200 -0.146 0.000 0.982 32 S CB -0.644 62.471 63.200 -0.142 0.000 0.789 32 S HN 0.578 nan 8.310 nan 0.000 0.490 33 D N 0.027 120.311 120.400 -0.194 0.000 2.351 33 D HA -0.062 4.571 4.640 -0.012 0.000 0.216 33 D C 0.786 176.799 176.300 -0.478 0.000 0.968 33 D CA 0.955 54.734 54.000 -0.368 0.000 0.899 33 D CB -0.161 40.298 40.800 -0.568 0.000 0.907 33 D HN 0.566 nan 8.370 nan 0.000 0.514 34 Y N -0.267 119.973 120.300 -0.100 0.000 2.430 34 Y HA 0.185 4.728 4.550 -0.010 0.000 0.248 34 Y C 0.798 176.663 175.900 -0.058 0.000 1.108 34 Y CA -0.657 57.402 58.100 -0.068 0.000 1.264 34 Y CB 0.417 38.829 38.460 -0.081 0.000 1.172 34 Y HN -0.329 nan 8.280 nan 0.000 0.520 35 K N 0.739 121.154 120.400 0.024 0.000 2.547 35 K HA 0.013 4.326 4.320 -0.012 0.000 0.275 35 K C 1.166 177.768 176.600 0.003 0.000 1.001 35 K CA 1.766 58.045 56.287 -0.012 0.000 1.111 35 K CB -0.336 32.137 32.500 -0.045 0.000 0.832 35 K HN 0.537 nan 8.250 nan 0.000 0.485 36 G N 2.214 111.022 108.800 0.013 0.000 2.175 36 G HA2 -0.222 3.730 3.960 -0.012 0.000 0.244 36 G HA3 -0.222 3.730 3.960 -0.012 0.000 0.244 36 G C -0.289 174.662 174.900 0.085 0.000 0.982 36 G CA 0.298 45.420 45.100 0.037 0.000 0.641 36 G HN 0.477 nan 8.290 nan 0.000 0.527 37 K N -0.920 119.547 120.400 0.111 0.000 2.480 37 K HA 0.543 4.855 4.320 -0.012 0.000 0.258 37 K C -0.902 175.817 176.600 0.198 0.000 0.990 37 K CA -0.990 55.408 56.287 0.185 0.000 0.857 37 K CB 1.386 34.013 32.500 0.210 0.000 1.384 37 K HN 0.019 nan 8.250 nan 0.000 0.446 38 Y N 0.267 120.635 120.300 0.113 0.000 2.397 38 Y HA 0.156 4.698 4.550 -0.013 0.000 0.335 38 Y C 0.407 176.368 175.900 0.101 0.000 1.213 38 Y CA 0.112 58.279 58.100 0.111 0.000 1.391 38 Y CB 0.905 39.451 38.460 0.143 0.000 1.293 38 Y HN 0.060 nan 8.280 nan 0.000 0.557 39 V N 3.945 123.960 119.914 0.168 0.000 2.540 39 V HA 0.338 4.451 4.120 -0.012 0.000 0.302 39 V C -0.957 175.236 176.094 0.165 0.000 1.035 39 V CA -1.016 61.343 62.300 0.099 0.000 0.873 39 V CB 1.831 33.646 31.823 -0.013 0.000 0.992 39 V HN 0.426 nan 8.190 nan 0.000 0.428 40 V N 5.844 125.832 119.914 0.124 0.000 2.311 40 V HA 0.392 4.505 4.120 -0.012 0.000 0.275 40 V C -0.653 175.518 176.094 0.130 0.000 1.022 40 V CA -0.363 62.013 62.300 0.127 0.000 0.830 40 V CB 0.986 32.823 31.823 0.024 0.000 1.012 40 V HN 0.670 nan 8.190 nan 0.000 0.452 41 F N 8.456 128.421 119.950 0.024 0.000 2.402 41 F HA 0.764 5.284 4.527 -0.011 0.000 0.355 41 F C -0.627 175.170 175.800 -0.005 0.000 1.123 41 F CA -2.005 55.945 58.000 -0.084 0.000 1.021 41 F CB 1.082 40.026 39.000 -0.093 0.000 1.160 41 F HN 0.448 nan 8.300 nan 0.000 0.451 42 F N 4.745 124.248 119.950 -0.746 0.000 2.576 42 F HA 0.768 5.290 4.527 -0.008 0.000 0.313 42 F C -2.105 173.220 175.800 -0.792 0.000 1.078 42 F CA -1.678 55.950 58.000 -0.619 0.000 0.921 42 F CB 1.019 39.749 39.000 -0.449 0.000 1.232 42 F HN 0.184 nan 8.300 nan 0.000 0.459 43 F N 3.100 122.888 119.950 -0.270 0.000 2.421 43 F HA 0.539 5.057 4.527 -0.015 0.000 0.337 43 F C -0.338 175.525 175.800 0.105 0.000 1.105 43 F CA -0.867 56.980 58.000 -0.254 0.000 1.049 43 F CB 1.367 40.257 39.000 -0.183 0.000 1.139 43 F HN 0.616 nan 8.300 nan 0.000 0.479 44 Y N 1.483 121.851 120.300 0.113 0.000 2.549 44 Y HA 0.614 5.155 4.550 -0.014 0.000 0.339 44 Y C -2.505 173.463 175.900 0.112 0.000 1.053 44 Y CA -2.954 55.245 58.100 0.165 0.000 1.105 44 Y CB 0.545 39.121 38.460 0.194 0.000 1.258 44 Y HN 0.265 nan 8.280 nan 0.000 0.478 45 P HA -0.100 nan 4.420 nan 0.000 0.211 45 P C -0.450 176.833 177.300 -0.029 0.000 1.179 45 P CA 2.057 65.190 63.100 0.056 0.000 0.910 45 P CB 0.269 32.027 31.700 0.096 0.000 0.785 46 L N -6.204 115.050 121.223 0.051 0.000 3.041 46 L HA 0.456 4.789 4.340 -0.012 0.000 0.278 46 L C -0.312 176.501 176.870 -0.095 0.000 1.051 46 L CA -0.672 54.144 54.840 -0.040 0.000 0.957 46 L CB 0.648 42.669 42.059 -0.064 0.000 1.538 46 L HN -0.406 nan 8.230 nan 0.000 0.393 47 D N 0.263 120.490 120.400 -0.288 0.000 2.113 47 D HA 0.110 4.743 4.640 -0.012 0.000 0.206 47 D C 0.353 175.535 176.300 -1.863 0.000 0.979 47 D CA 2.197 55.640 54.000 -0.929 0.000 0.862 47 D CB -0.041 40.478 40.800 -0.467 0.000 1.013 47 D HN 0.412 nan 8.370 nan 0.000 0.455 48 F N 1.254 120.618 119.950 -0.977 0.000 2.660 48 F HA 0.191 4.711 4.527 -0.011 0.000 0.342 48 F C 0.484 175.894 175.800 -0.650 0.000 1.195 48 F CA -0.531 56.911 58.000 -0.930 0.000 1.300 48 F CB -0.525 38.106 39.000 -0.615 0.000 1.616 48 F HN -0.212 nan 8.300 nan 0.000 0.592 49 T N -2.966 111.355 114.554 -0.390 0.000 2.916 49 T HA 0.018 4.360 4.350 -0.012 0.000 0.303 49 T C 0.970 175.615 174.700 -0.092 0.000 1.025 49 T CA -0.334 61.688 62.100 -0.131 0.000 1.142 49 T CB 0.376 69.264 68.868 0.033 0.000 0.947 49 T HN 0.291 nan 8.240 nan 0.000 0.544 50 F N 1.582 121.579 119.950 0.079 0.000 2.722 50 F HA 0.116 4.635 4.527 -0.013 0.000 0.298 50 F C 1.276 177.133 175.800 0.094 0.000 1.175 50 F CA -0.233 57.821 58.000 0.090 0.000 1.462 50 F CB -0.357 38.681 39.000 0.063 0.000 1.111 50 F HN 0.357 nan 8.300 nan 0.000 0.592 51 V N 1.208 121.254 119.914 0.220 0.000 2.572 51 V HA -0.079 4.034 4.120 -0.012 0.000 0.291 51 V C 0.598 176.791 176.094 0.166 0.000 1.039 51 V CA -1.602 60.800 62.300 0.169 0.000 1.055 51 V CB 0.200 32.111 31.823 0.146 0.000 0.969 51 V HN 0.396 nan 8.190 nan 0.000 0.482 52 C N 6.685 126.066 119.300 0.135 0.000 2.627 52 C HA 0.363 4.815 4.460 -0.012 0.000 0.404 52 C C -1.376 173.670 174.990 0.095 0.000 1.340 52 C CA -1.814 57.273 59.018 0.115 0.000 1.758 52 C CB -0.292 27.497 27.740 0.081 0.000 2.501 52 C HN 0.771 nan 8.230 nan 0.000 0.588 53 P HA 0.081 nan 4.420 nan 0.000 0.249 53 P C 1.054 178.346 177.300 -0.013 0.000 1.737 53 P CA 0.567 63.705 63.100 0.063 0.000 1.128 53 P CB 0.134 31.835 31.700 0.002 0.000 1.942 54 T N 1.008 115.568 114.554 0.010 0.000 2.746 54 T HA -0.159 4.184 4.350 -0.012 0.000 0.267 54 T C 1.464 176.140 174.700 -0.041 0.000 1.039 54 T CA 1.587 63.676 62.100 -0.017 0.000 1.142 54 T CB -0.005 68.859 68.868 -0.005 0.000 0.866 54 T HN 0.354 nan 8.240 nan 0.000 0.444 55 E N 0.310 120.501 120.200 -0.015 0.000 2.008 55 E HA -0.027 4.316 4.350 -0.012 0.000 0.191 55 E C 2.287 178.906 176.600 0.031 0.000 0.986 55 E CA 1.329 57.725 56.400 -0.007 0.000 0.807 55 E CB -0.219 29.504 29.700 0.038 0.000 0.766 55 E HN 0.514 nan 8.360 nan 0.000 0.450 56 I N 1.218 121.790 120.570 0.005 0.000 2.194 56 I HA -0.297 3.865 4.170 -0.012 0.000 0.246 56 I C 2.461 178.571 176.117 -0.012 0.000 1.093 56 I CA 1.212 62.529 61.300 0.028 0.000 1.355 56 I CB -0.538 37.361 38.000 -0.169 0.000 1.046 56 I HN 0.111 nan 8.210 nan 0.000 0.413 57 I N 1.109 121.622 120.570 -0.094 0.000 2.286 57 I HA -0.258 3.904 4.170 -0.012 0.000 0.248 57 I C 2.822 178.905 176.117 -0.057 0.000 1.115 57 I CA 1.306 62.548 61.300 -0.096 0.000 1.392 57 I CB -0.423 37.506 38.000 -0.119 0.000 1.065 57 I HN 0.212 nan 8.210 nan 0.000 0.418 58 A N 0.525 123.299 122.820 -0.076 0.000 1.897 58 A HA -0.136 4.177 4.320 -0.012 0.000 0.215 58 A C 2.055 179.559 177.584 -0.132 0.000 1.181 58 A CA 1.170 53.127 52.037 -0.133 0.000 0.620 58 A CB -0.842 18.029 19.000 -0.214 0.000 0.821 58 A HN 0.283 nan 8.150 nan 0.000 0.443 59 F N 0.382 120.268 119.950 -0.106 0.000 2.126 59 F HA -0.154 4.364 4.527 -0.015 0.000 0.299 59 F C 2.943 178.715 175.800 -0.045 0.000 1.096 59 F CA 1.701 59.638 58.000 -0.105 0.000 1.255 59 F CB -0.471 38.371 39.000 -0.262 0.000 0.997 59 F HN 0.268 nan 8.300 nan 0.000 0.479 60 S N -0.730 115.051 115.700 0.134 0.000 2.469 60 S HA -0.170 4.293 4.470 -0.012 0.000 0.238 60 S C 1.614 176.246 174.600 0.054 0.000 0.998 60 S CA 1.583 59.824 58.200 0.067 0.000 0.957 60 S CB -0.374 62.826 63.200 0.000 0.000 0.764 60 S HN 0.279 nan 8.310 nan 0.000 0.514 61 D N 0.620 121.045 120.400 0.041 0.000 2.327 61 D HA 0.179 4.811 4.640 -0.012 0.000 0.205 61 D C 1.133 177.460 176.300 0.044 0.000 0.989 61 D CA 0.536 54.548 54.000 0.020 0.000 0.873 61 D CB 0.173 40.963 40.800 -0.016 0.000 0.955 61 D HN 0.377 nan 8.370 nan 0.000 0.515 62 R N 0.105 120.659 120.500 0.091 0.000 2.767 62 R HA 0.455 4.788 4.340 -0.012 0.000 0.377 62 R C 1.007 177.476 176.300 0.282 0.000 1.151 62 R CA -0.144 56.030 56.100 0.123 0.000 1.046 62 R CB 0.948 31.289 30.300 0.068 0.000 1.404 62 R HN -0.073 nan 8.270 nan 0.000 0.580 63 A N 1.165 124.126 122.820 0.235 0.000 1.969 63 A HA -0.191 4.122 4.320 -0.012 0.000 0.218 63 A C 2.003 179.740 177.584 0.256 0.000 1.169 63 A CA 1.195 53.399 52.037 0.278 0.000 0.635 63 A CB -0.118 18.974 19.000 0.152 0.000 0.810 63 A HN 0.449 nan 8.150 nan 0.000 0.445 64 E N -0.030 120.262 120.200 0.152 0.000 2.085 64 E HA -0.244 4.099 4.350 -0.012 0.000 0.194 64 E C 1.857 178.508 176.600 0.085 0.000 0.994 64 E CA 1.538 57.999 56.400 0.101 0.000 0.801 64 E CB -0.129 29.605 29.700 0.056 0.000 0.743 64 E HN 0.769 nan 8.360 nan 0.000 0.453 65 E N -0.736 119.491 120.200 0.044 0.000 2.153 65 E HA -0.169 4.174 4.350 -0.012 0.000 0.194 65 E C 1.805 178.323 176.600 -0.137 0.000 0.988 65 E CA 0.891 57.238 56.400 -0.089 0.000 0.811 65 E CB -0.090 29.486 29.700 -0.206 0.000 0.746 65 E HN 0.315 nan 8.360 nan 0.000 0.466 66 F N 1.053 121.039 119.950 0.059 0.000 2.187 66 F HA -0.050 4.467 4.527 -0.016 0.000 0.295 66 F C 2.396 178.242 175.800 0.077 0.000 1.091 66 F CA 0.582 58.630 58.000 0.081 0.000 1.308 66 F CB 0.012 39.082 39.000 0.117 0.000 1.030 66 F HN -0.196 nan 8.300 nan 0.000 0.487 67 K N 0.987 121.537 120.400 0.251 0.000 2.044 67 K HA -0.187 4.126 4.320 -0.012 0.000 0.210 67 K C 1.759 178.427 176.600 0.113 0.000 1.049 67 K CA 1.448 57.834 56.287 0.165 0.000 0.927 67 K CB -0.339 32.239 32.500 0.130 0.000 0.713 67 K HN 0.192 nan 8.250 nan 0.000 0.443 68 K N 0.612 121.057 120.400 0.074 0.000 2.504 68 K HA -0.017 4.295 4.320 -0.012 0.000 0.195 68 K C 1.619 178.240 176.600 0.036 0.000 1.036 68 K CA 0.435 56.748 56.287 0.043 0.000 0.984 68 K CB 0.129 32.639 32.500 0.017 0.000 0.788 68 K HN 0.207 nan 8.250 nan 0.000 0.488 69 L N 1.287 122.537 121.223 0.045 0.000 2.685 69 L HA 0.098 4.430 4.340 -0.012 0.000 0.233 69 L C -0.450 176.470 176.870 0.084 0.000 1.173 69 L CA -0.288 54.573 54.840 0.034 0.000 0.961 69 L CB -0.538 41.517 42.059 -0.007 0.000 1.217 69 L HN 0.140 nan 8.230 nan 0.000 0.478 70 N N 1.093 119.861 118.700 0.115 0.000 2.705 70 N HA -0.165 4.567 4.740 -0.012 0.000 0.255 70 N C -0.262 175.376 175.510 0.215 0.000 1.008 70 N CA 1.201 54.340 53.050 0.149 0.000 0.742 70 N CB -1.241 37.324 38.487 0.130 0.000 0.906 70 N HN 0.555 nan 8.380 nan 0.000 0.541 71 S N -1.471 114.372 115.700 0.239 0.000 2.549 71 S HA 0.625 5.087 4.470 -0.012 0.000 0.280 71 S C -0.677 174.065 174.600 0.237 0.000 1.109 71 S CA -0.940 57.435 58.200 0.291 0.000 0.905 71 S CB 3.265 66.690 63.200 0.376 0.000 1.081 71 S HN 0.200 nan 8.310 nan 0.000 0.477 72 Q N 1.221 121.113 119.800 0.152 0.000 2.337 72 Q HA 0.655 4.988 4.340 -0.012 0.000 0.266 72 Q C -1.696 174.264 176.000 -0.066 0.000 1.023 72 Q CA -0.691 55.138 55.803 0.043 0.000 0.829 72 Q CB 1.848 30.574 28.738 -0.020 0.000 1.306 72 Q HN 0.695 nan 8.270 nan 0.000 0.449 73 V N 5.843 125.686 119.914 -0.118 0.000 2.407 73 V HA 0.519 4.632 4.120 -0.012 0.000 0.278 73 V C -0.263 175.752 176.094 -0.131 0.000 1.037 73 V CA -0.423 61.766 62.300 -0.185 0.000 0.900 73 V CB 1.024 32.664 31.823 -0.305 0.000 0.983 73 V HN 0.737 nan 8.190 nan 0.000 0.459 74 I N 3.657 124.158 120.570 -0.115 0.000 2.498 74 I HA 0.670 4.832 4.170 -0.012 0.000 0.290 74 I C 0.596 176.463 176.117 -0.416 0.000 1.032 74 I CA -0.286 60.925 61.300 -0.148 0.000 1.073 74 I CB 2.051 39.998 38.000 -0.089 0.000 1.251 74 I HN 0.671 nan 8.210 nan 0.000 0.426 75 G N 3.769 112.214 108.800 -0.591 0.000 2.371 75 G HA2 0.796 4.748 3.960 -0.012 0.000 0.326 75 G HA3 0.796 4.748 3.960 -0.012 0.000 0.326 75 G C -1.062 173.448 174.900 -0.650 0.000 1.127 75 G CA -0.493 43.925 45.100 -1.137 0.000 0.885 75 G HN 0.796 nan 8.290 nan 0.000 0.477 76 A N 0.957 123.251 122.820 -0.876 0.000 2.413 76 A HA 0.945 5.258 4.320 -0.012 0.000 0.307 76 A C -0.103 177.041 177.584 -0.734 0.000 1.087 76 A CA -0.175 51.436 52.037 -0.711 0.000 0.750 76 A CB 1.973 20.264 19.000 -1.182 0.000 1.296 76 A HN 2.124 nan 8.150 nan 0.000 0.423 77 S N -0.348 115.078 115.700 -0.457 0.000 2.543 77 S HA 0.364 4.827 4.470 -0.012 0.000 0.274 77 S C 0.355 174.871 174.600 -0.140 0.000 1.149 77 S CA 0.056 57.980 58.200 -0.460 0.000 0.866 77 S CB 0.731 63.343 63.200 -0.979 0.000 1.111 77 S HN 2.086 nan 8.310 nan 0.000 0.457 78 V N -0.643 119.206 119.914 -0.108 0.000 3.330 78 V HA 0.109 4.222 4.120 -0.012 0.000 0.273 78 V C 0.497 176.548 176.094 -0.071 0.000 1.179 78 V CA 0.952 63.211 62.300 -0.068 0.000 1.174 78 V CB -1.384 30.402 31.823 -0.062 0.000 0.794 78 V HN 0.792 nan 8.190 nan 0.000 0.527 79 D N 2.132 122.500 120.400 -0.054 0.000 2.368 79 D HA 0.169 4.801 4.640 -0.012 0.000 0.240 79 D C 0.799 176.974 176.300 -0.209 0.000 1.169 79 D CA 0.967 54.932 54.000 -0.058 0.000 0.906 79 D CB 1.398 42.245 40.800 0.079 0.000 1.187 79 D HN 0.654 nan 8.370 nan 0.000 0.435 80 S N 0.138 115.739 115.700 -0.164 0.000 2.576 80 S HA -0.063 4.399 4.470 -0.012 0.000 0.272 80 S C 1.164 175.452 174.600 -0.520 0.000 1.352 80 S CA -0.035 58.009 58.200 -0.260 0.000 1.021 80 S CB 0.342 63.530 63.200 -0.021 0.000 0.887 80 S HN 0.581 nan 8.310 nan 0.000 0.542 81 H N 0.360 119.047 119.070 -0.638 0.000 2.495 81 H HA 0.144 4.693 4.556 -0.013 0.000 0.287 81 H C 1.154 176.266 175.328 -0.359 0.000 1.033 81 H CA 1.014 56.656 56.048 -0.678 0.000 1.307 81 H CB -0.642 28.574 29.762 -0.910 0.000 1.401 81 H HN 0.571 nan 8.280 nan 0.000 0.555 82 F N 1.551 121.278 119.950 -0.373 0.000 2.102 82 F HA -0.088 4.432 4.527 -0.012 0.000 0.298 82 F C 2.479 178.353 175.800 0.123 0.000 1.105 82 F CA 1.402 59.394 58.000 -0.013 0.000 1.239 82 F CB -0.313 38.623 39.000 -0.106 0.000 0.991 82 F HN 0.179 nan 8.300 nan 0.000 0.474 83 E N -0.641 119.704 120.200 0.241 0.000 2.085 83 E HA -0.216 4.127 4.350 -0.012 0.000 0.194 83 E C 2.055 178.904 176.600 0.416 0.000 0.994 83 E CA 1.492 58.086 56.400 0.324 0.000 0.801 83 E CB -0.135 29.708 29.700 0.239 0.000 0.743 83 E HN 0.381 nan 8.360 nan 0.000 0.453 84 H N 0.179 119.370 119.070 0.201 0.000 2.319 84 H HA -0.123 4.426 4.556 -0.012 0.000 0.299 84 H C 2.148 177.624 175.328 0.247 0.000 1.092 84 H CA 1.092 57.282 56.048 0.237 0.000 1.302 84 H CB -0.657 29.217 29.762 0.187 0.000 1.373 84 H HN 0.148 nan 8.280 nan 0.000 0.497 85 L N -0.051 121.419 121.223 0.411 0.000 2.012 85 L HA -0.236 4.096 4.340 -0.012 0.000 0.210 85 L C 2.481 179.534 176.870 0.305 0.000 1.073 85 L CA 1.396 56.442 54.840 0.342 0.000 0.748 85 L CB -0.480 41.821 42.059 0.404 0.000 0.891 85 L HN 0.335 nan 8.230 nan 0.000 0.431 86 A N -1.048 121.995 122.820 0.372 0.000 1.908 86 A HA -0.297 4.015 4.320 -0.012 0.000 0.218 86 A C 1.958 179.849 177.584 0.513 0.000 1.181 86 A CA 1.773 54.067 52.037 0.427 0.000 0.627 86 A CB -1.143 18.157 19.000 0.500 0.000 0.818 86 A HN 0.725 nan 8.150 nan 0.000 0.445 87 W N 0.393 121.752 121.300 0.099 0.000 2.436 87 W HA -0.046 4.605 4.660 -0.014 0.000 0.284 87 W C 2.085 178.549 176.519 -0.092 0.000 1.225 87 W CA 1.179 58.354 57.345 -0.283 0.000 1.271 87 W CB -0.544 28.482 29.460 -0.723 0.000 1.114 87 W HN 0.125 nan 8.180 nan 0.000 0.559 88 V N 1.065 121.024 119.914 0.074 0.000 2.358 88 V HA -0.317 3.795 4.120 -0.012 0.000 0.246 88 V C 1.681 177.774 176.094 -0.001 0.000 1.047 88 V CA 2.395 64.666 62.300 -0.049 0.000 1.035 88 V CB -0.902 30.924 31.823 0.005 0.000 0.658 88 V HN 0.141 nan 8.190 nan 0.000 0.452 89 N N -0.899 117.854 118.700 0.088 0.000 2.459 89 N HA -0.058 4.675 4.740 -0.012 0.000 0.181 89 N C 0.575 176.144 175.510 0.098 0.000 1.046 89 N CA 0.486 53.587 53.050 0.085 0.000 0.904 89 N CB -0.081 38.468 38.487 0.102 0.000 0.964 89 N HN 0.361 nan 8.380 nan 0.000 0.444 90 T N 3.117 117.762 114.554 0.152 0.000 2.769 90 T HA 0.133 4.476 4.350 -0.012 0.000 0.293 90 T C -2.366 172.378 174.700 0.073 0.000 0.931 90 T CA -1.043 61.161 62.100 0.173 0.000 1.139 90 T CB 0.985 70.072 68.868 0.365 0.000 0.881 90 T HN -0.001 nan 8.240 nan 0.000 0.532 91 P HA 0.182 nan 4.420 nan 0.000 0.270 91 P C 0.785 178.092 177.300 0.012 0.000 1.223 91 P CA -0.480 62.632 63.100 0.020 0.000 0.785 91 P CB 0.735 32.453 31.700 0.030 0.000 0.923 92 K N 0.902 121.293 120.400 -0.016 0.000 2.365 92 K HA -0.086 4.226 4.320 -0.012 0.000 0.199 92 K C 1.660 178.268 176.600 0.012 0.000 1.045 92 K CA 1.078 57.352 56.287 -0.022 0.000 0.962 92 K CB -0.028 32.445 32.500 -0.046 0.000 0.759 92 K HN 0.395 nan 8.250 nan 0.000 0.469 93 K N 1.027 121.440 120.400 0.022 0.000 2.025 93 K HA -0.137 4.176 4.320 -0.012 0.000 0.207 93 K C 0.905 177.537 176.600 0.053 0.000 1.049 93 K CA 1.260 57.567 56.287 0.033 0.000 0.933 93 K CB 0.122 32.639 32.500 0.029 0.000 0.714 93 K HN 0.107 nan 8.250 nan 0.000 0.438 94 Q N -0.569 119.271 119.800 0.066 0.000 2.399 94 Q HA 0.202 4.534 4.340 -0.012 0.000 0.307 94 Q C 0.435 176.512 176.000 0.128 0.000 0.933 94 Q CA 0.340 56.197 55.803 0.091 0.000 0.995 94 Q CB 0.832 29.622 28.738 0.087 0.000 1.191 94 Q HN 0.470 nan 8.270 nan 0.000 0.426 95 G N -0.890 107.983 108.800 0.120 0.000 2.299 95 G HA2 -0.282 3.670 3.960 -0.012 0.000 0.237 95 G HA3 -0.282 3.670 3.960 -0.012 0.000 0.237 95 G C 0.622 175.634 174.900 0.187 0.000 1.027 95 G CA -0.407 44.790 45.100 0.162 0.000 0.619 95 G HN 0.692 nan 8.290 nan 0.000 0.513 96 G N -0.487 108.406 108.800 0.155 0.000 2.631 96 G HA2 0.482 4.435 3.960 -0.012 0.000 0.271 96 G HA3 0.482 4.435 3.960 -0.012 0.000 0.271 96 G C 1.253 175.966 174.900 -0.313 0.000 1.302 96 G CA 0.081 45.203 45.100 0.036 0.000 1.002 96 G HN 0.538 nan 8.290 nan 0.000 0.519 97 L N 0.203 120.976 121.223 -0.749 0.000 2.095 97 L HA 0.220 4.553 4.340 -0.012 0.000 0.204 97 L C 1.845 178.487 176.870 -0.381 0.000 1.080 97 L CA 1.266 55.642 54.840 -0.773 0.000 0.759 97 L CB -0.783 40.618 42.059 -1.096 0.000 0.914 97 L HN 1.030 nan 8.230 nan 0.000 0.439 98 G N -0.467 108.175 108.800 -0.264 0.000 2.782 98 G HA2 -0.209 3.744 3.960 -0.012 0.000 0.228 98 G HA3 -0.209 3.744 3.960 -0.012 0.000 0.228 98 G C -2.593 172.226 174.900 -0.134 0.000 1.372 98 G CA -0.922 44.092 45.100 -0.144 0.000 0.862 98 G HN 0.084 nan 8.290 nan 0.000 0.547 99 P HA 0.261 nan 4.420 nan 0.000 0.261 99 P C 0.269 177.528 177.300 -0.069 0.000 1.203 99 P CA 0.289 63.355 63.100 -0.057 0.000 0.767 99 P CB 0.365 32.045 31.700 -0.032 0.000 0.785 100 M N 3.219 122.779 119.600 -0.067 0.000 2.274 100 M HA 0.161 4.634 4.480 -0.012 0.000 0.344 100 M C 1.061 177.350 176.300 -0.019 0.000 1.161 100 M CA 0.223 55.487 55.300 -0.060 0.000 1.126 100 M CB 0.315 32.870 32.600 -0.075 0.000 1.522 100 M HN 0.294 nan 8.290 nan 0.000 0.461 101 N N 1.398 120.095 118.700 -0.004 0.000 2.270 101 N HA 0.235 4.968 4.740 -0.012 0.000 0.198 101 N C -0.350 175.178 175.510 0.030 0.000 1.117 101 N CA -0.083 52.980 53.050 0.021 0.000 0.845 101 N CB 0.461 38.968 38.487 0.035 0.000 0.980 101 N HN 0.556 nan 8.380 nan 0.000 0.486 102 I N -3.514 117.066 120.570 0.015 0.000 2.769 102 I HA 0.659 4.821 4.170 -0.012 0.000 0.298 102 I C -3.060 173.057 176.117 -0.000 0.000 1.128 102 I CA -2.782 58.525 61.300 0.012 0.000 1.031 102 I CB 2.355 40.362 38.000 0.012 0.000 1.235 102 I HN -0.327 nan 8.210 nan 0.000 0.423 103 P HA 0.419 nan 4.420 nan 0.000 0.274 103 P C -1.219 176.071 177.300 -0.018 0.000 1.237 103 P CA -0.261 62.850 63.100 0.017 0.000 0.793 103 P CB 0.672 32.397 31.700 0.042 0.000 0.977 104 L N 1.251 122.493 121.223 0.031 0.000 2.377 104 L HA 0.339 4.672 4.340 -0.012 0.000 0.270 104 L C -0.325 176.641 176.870 0.160 0.000 0.991 104 L CA -0.956 53.906 54.840 0.037 0.000 0.851 104 L CB 1.673 43.734 42.059 0.003 0.000 1.218 104 L HN 0.062 nan 8.230 nan 0.000 0.420 105 V N 1.635 121.575 119.914 0.044 0.000 2.811 105 V HA 0.223 4.335 4.120 -0.012 0.000 0.302 105 V C 0.522 176.659 176.094 0.071 0.000 1.063 105 V CA 0.052 62.359 62.300 0.012 0.000 1.088 105 V CB 1.713 33.467 31.823 -0.114 0.000 0.982 105 V HN 0.778 nan 8.190 nan 0.000 0.485 106 S N 1.859 117.523 115.700 -0.061 0.000 2.519 106 S HA 0.386 4.849 4.470 -0.012 0.000 0.309 106 S C -0.630 173.902 174.600 -0.113 0.000 1.100 106 S CA -0.642 57.458 58.200 -0.168 0.000 1.059 106 S CB 1.154 64.165 63.200 -0.314 0.000 1.008 106 S HN 0.823 nan 8.310 nan 0.000 0.478 107 D N 5.061 125.408 120.400 -0.088 0.000 2.863 107 D HA 0.423 5.055 4.640 -0.012 0.000 0.323 107 D C -1.855 174.423 176.300 -0.036 0.000 1.286 107 D CA -2.149 51.826 54.000 -0.042 0.000 0.921 107 D CB 1.065 41.872 40.800 0.012 0.000 1.024 107 D HN 0.292 nan 8.370 nan 0.000 0.505 108 P HA -0.077 nan 4.420 nan 0.000 0.217 108 P C 1.344 178.633 177.300 -0.019 0.000 1.151 108 P CA 0.689 63.769 63.100 -0.034 0.000 0.828 108 P CB 0.410 32.095 31.700 -0.025 0.000 0.788 109 K N -0.730 119.665 120.400 -0.008 0.000 2.432 109 K HA 0.058 4.371 4.320 -0.012 0.000 0.196 109 K C 0.624 177.222 176.600 -0.004 0.000 1.038 109 K CA 0.317 56.602 56.287 -0.003 0.000 0.986 109 K CB -0.169 32.334 32.500 0.004 0.000 0.782 109 K HN 0.018 nan 8.250 nan 0.000 0.485 110 R N -1.107 119.391 120.500 -0.003 0.000 3.936 110 R HA -0.141 4.191 4.340 -0.012 0.000 0.366 110 R C 1.019 177.324 176.300 0.008 0.000 1.158 110 R CA 1.083 57.180 56.100 -0.005 0.000 0.969 110 R CB -2.745 27.539 30.300 -0.027 0.000 1.504 110 R HN 0.347 nan 8.270 nan 0.000 0.538 111 T N -2.203 112.368 114.554 0.027 0.000 2.985 111 T HA 0.085 4.428 4.350 -0.012 0.000 0.266 111 T C 1.730 176.481 174.700 0.085 0.000 1.076 111 T CA 1.099 63.224 62.100 0.041 0.000 1.135 111 T CB -0.040 68.852 68.868 0.040 0.000 0.890 111 T HN 0.303 nan 8.240 nan 0.000 0.480 112 I N 2.154 122.800 120.570 0.126 0.000 2.202 112 I HA -0.078 4.085 4.170 -0.012 0.000 0.242 112 I C 3.223 179.499 176.117 0.265 0.000 1.091 112 I CA 1.132 62.584 61.300 0.253 0.000 1.368 112 I CB -0.787 37.339 38.000 0.209 0.000 1.058 112 I HN 0.273 nan 8.210 nan 0.000 0.410 113 A N 0.366 123.224 122.820 0.064 0.000 1.903 113 A HA -0.333 3.979 4.320 -0.012 0.000 0.219 113 A C 2.283 179.811 177.584 -0.094 0.000 1.191 113 A CA 2.231 54.123 52.037 -0.241 0.000 0.638 113 A CB -0.807 18.041 19.000 -0.253 0.000 0.823 113 A HN 0.490 nan 8.150 nan 0.000 0.451 114 Q N -0.959 118.830 119.800 -0.018 0.000 2.046 114 Q HA -0.160 4.173 4.340 -0.012 0.000 0.200 114 Q C 1.819 177.821 176.000 0.004 0.000 0.975 114 Q CA 1.446 57.245 55.803 -0.005 0.000 0.836 114 Q CB -0.169 28.567 28.738 -0.003 0.000 0.896 114 Q HN 0.600 nan 8.270 nan 0.000 0.428 115 D N -0.525 119.893 120.400 0.030 0.000 2.149 115 D HA -0.190 4.443 4.640 -0.012 0.000 0.194 115 D C 0.995 177.195 176.300 -0.167 0.000 1.001 115 D CA 1.359 55.338 54.000 -0.035 0.000 0.849 115 D CB -0.024 40.802 40.800 0.043 0.000 0.939 115 D HN 0.327 nan 8.370 nan 0.000 0.449 116 Y N -0.661 119.586 120.300 -0.088 0.000 2.466 116 Y HA 0.283 4.825 4.550 -0.014 0.000 0.272 116 Y C 1.604 177.478 175.900 -0.043 0.000 1.169 116 Y CA 0.330 58.317 58.100 -0.189 0.000 1.285 116 Y CB 0.481 38.721 38.460 -0.367 0.000 1.078 116 Y HN -0.003 nan 8.280 nan 0.000 0.523 117 G N 0.864 109.701 108.800 0.062 0.000 2.246 117 G HA2 -0.260 3.692 3.960 -0.012 0.000 0.273 117 G HA3 -0.260 3.692 3.960 -0.012 0.000 0.273 117 G C 0.461 175.431 174.900 0.117 0.000 1.055 117 G CA 0.691 45.838 45.100 0.079 0.000 0.851 117 G HN 0.697 nan 8.290 nan 0.000 0.500 118 V N -3.063 116.883 119.914 0.054 0.000 3.166 118 V HA 0.597 4.710 4.120 -0.012 0.000 0.332 118 V C 0.677 176.787 176.094 0.028 0.000 1.434 118 V CA -0.467 61.884 62.300 0.085 0.000 1.121 118 V CB 0.661 32.438 31.823 -0.076 0.000 1.062 118 V HN 0.493 nan 8.190 nan 0.000 0.489 119 L N 2.092 123.303 121.223 -0.020 0.000 2.305 119 L HA 0.508 4.841 4.340 -0.012 0.000 0.281 119 L C 0.159 176.948 176.870 -0.136 0.000 1.085 119 L CA -0.009 54.762 54.840 -0.114 0.000 0.813 119 L CB 1.458 43.465 42.059 -0.087 0.000 1.157 119 L HN 0.297 nan 8.230 nan 0.000 0.436 120 K N 4.262 124.437 120.400 -0.374 0.000 2.262 120 K HA 0.174 4.487 4.320 -0.012 0.000 0.288 120 K C 0.982 177.473 176.600 -0.182 0.000 1.090 120 K CA 0.112 56.156 56.287 -0.405 0.000 0.918 120 K CB 1.230 33.336 32.500 -0.656 0.000 1.139 120 K HN 0.834 nan 8.250 nan 0.000 0.462 121 A N 4.324 127.095 122.820 -0.081 0.000 1.927 121 A HA -0.261 4.052 4.320 -0.012 0.000 0.220 121 A C 1.242 178.793 177.584 -0.055 0.000 1.185 121 A CA 2.178 54.185 52.037 -0.049 0.000 0.639 121 A CB -0.268 18.724 19.000 -0.014 0.000 0.820 121 A HN 0.760 nan 8.150 nan 0.000 0.451 122 D N 0.029 120.396 120.400 -0.056 0.000 2.091 122 D HA -0.100 4.533 4.640 -0.012 0.000 0.199 122 D C 1.675 177.943 176.300 -0.053 0.000 0.980 122 D CA 1.317 55.291 54.000 -0.042 0.000 0.831 122 D CB -0.305 40.478 40.800 -0.029 0.000 0.987 122 D HN 0.641 nan 8.370 nan 0.000 0.460 123 E N 0.258 120.412 120.200 -0.078 0.000 2.479 123 E HA 0.149 4.492 4.350 -0.012 0.000 0.193 123 E C 1.182 177.730 176.600 -0.086 0.000 1.049 123 E CA 0.501 56.856 56.400 -0.074 0.000 0.870 123 E CB 0.061 29.715 29.700 -0.076 0.000 0.944 123 E HN 0.285 nan 8.360 nan 0.000 0.492 124 G N 2.783 111.523 108.800 -0.101 0.000 2.305 124 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.287 124 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.287 124 G C 0.340 175.172 174.900 -0.113 0.000 1.036 124 G CA 0.981 46.023 45.100 -0.096 0.000 0.887 124 G HN 0.515 nan 8.290 nan 0.000 0.505 125 I N -2.943 117.530 120.570 -0.162 0.000 3.067 125 I HA 0.857 5.020 4.170 -0.012 0.000 0.312 125 I C 0.520 176.501 176.117 -0.227 0.000 1.073 125 I CA -0.792 60.410 61.300 -0.163 0.000 1.016 125 I CB 2.030 39.947 38.000 -0.139 0.000 1.227 125 I HN 0.242 nan 8.210 nan 0.000 0.456 126 S N 1.512 117.105 115.700 -0.178 0.000 2.584 126 S HA 0.500 4.963 4.470 -0.012 0.000 0.273 126 S C -0.407 174.107 174.600 -0.143 0.000 1.311 126 S CA -0.578 57.504 58.200 -0.196 0.000 1.034 126 S CB 0.634 63.748 63.200 -0.145 0.000 0.939 126 S HN 0.463 nan 8.310 nan 0.000 0.513 127 F N 1.000 120.907 119.950 -0.070 0.000 2.426 127 F HA 0.279 4.802 4.527 -0.007 0.000 0.309 127 F C 1.736 177.562 175.800 0.044 0.000 1.246 127 F CA -0.694 57.301 58.000 -0.009 0.000 1.229 127 F CB 0.638 39.627 39.000 -0.018 0.000 1.255 127 F HN 0.426 nan 8.300 nan 0.000 0.558 128 R N 1.294 121.989 120.500 0.325 0.000 2.893 128 R HA 0.193 4.525 4.340 -0.012 0.000 0.243 128 R C 0.054 176.465 176.300 0.184 0.000 1.481 128 R CA -0.282 55.966 56.100 0.247 0.000 1.250 128 R CB -0.567 29.853 30.300 0.200 0.000 1.213 128 R HN 0.677 nan 8.270 nan 0.000 0.609 129 G N 1.497 110.437 108.800 0.232 0.000 2.437 129 G HA2 0.585 4.538 3.960 -0.012 0.000 0.319 129 G HA3 0.585 4.538 3.960 -0.012 0.000 0.319 129 G C -1.100 173.831 174.900 0.052 0.000 1.158 129 G CA -0.540 44.625 45.100 0.109 0.000 0.899 129 G HN 0.411 nan 8.290 nan 0.000 0.502 130 L N 0.181 121.185 121.223 -0.366 0.000 2.565 130 L HA 0.702 5.035 4.340 -0.012 0.000 0.261 130 L C -1.868 174.721 176.870 -0.470 0.000 0.932 130 L CA -0.795 53.925 54.840 -0.200 0.000 0.878 130 L CB 1.559 43.585 42.059 -0.055 0.000 1.333 130 L HN 0.457 nan 8.230 nan 0.000 0.409 131 F N 5.019 125.081 119.950 0.186 0.000 2.556 131 F HA 0.588 5.113 4.527 -0.004 0.000 0.314 131 F C -0.237 175.694 175.800 0.219 0.000 1.106 131 F CA -0.598 57.551 58.000 0.249 0.000 0.911 131 F CB 2.032 41.265 39.000 0.388 0.000 1.190 131 F HN 0.142 nan 8.300 nan 0.000 0.448 132 I N 4.702 125.470 120.570 0.331 0.000 2.330 132 I HA 0.471 4.634 4.170 -0.012 0.000 0.289 132 I C -0.799 175.383 176.117 0.108 0.000 1.001 132 I CA -0.478 60.963 61.300 0.235 0.000 1.193 132 I CB 1.157 39.297 38.000 0.233 0.000 1.345 132 I HN 0.412 nan 8.210 nan 0.000 0.461 133 I N 5.354 125.964 120.570 0.066 0.000 2.474 133 I HA 0.289 4.452 4.170 -0.012 0.000 0.294 133 I C -0.144 175.748 176.117 -0.375 0.000 1.005 133 I CA -0.621 60.629 61.300 -0.084 0.000 1.113 133 I CB 1.624 39.631 38.000 0.011 0.000 1.289 133 I HN 0.563 nan 8.210 nan 0.000 0.436 134 D N 3.428 123.473 120.400 -0.593 0.000 2.478 134 D HA 0.058 4.691 4.640 -0.012 0.000 0.274 134 D C 0.722 176.702 176.300 -0.533 0.000 1.234 134 D CA -0.468 52.839 54.000 -1.154 0.000 1.069 134 D CB 0.379 40.622 40.800 -0.928 0.000 1.113 134 D HN 0.658 nan 8.370 nan 0.000 0.571 135 D N -0.611 119.566 120.400 -0.371 0.000 2.218 135 D HA -0.204 4.429 4.640 -0.012 0.000 0.204 135 D C 0.902 177.159 176.300 -0.072 0.000 0.976 135 D CA 0.791 54.741 54.000 -0.084 0.000 0.853 135 D CB -0.134 40.695 40.800 0.049 0.000 0.939 135 D HN 0.295 nan 8.370 nan 0.000 0.481 136 K N -0.220 120.121 120.400 -0.099 0.000 2.437 136 K HA 0.219 4.532 4.320 -0.012 0.000 0.198 136 K C 1.113 177.666 176.600 -0.078 0.000 1.024 136 K CA 0.413 56.660 56.287 -0.067 0.000 1.148 136 K CB 0.425 32.895 32.500 -0.049 0.000 0.860 136 K HN 0.267 nan 8.250 nan 0.000 0.515 137 G N 1.056 109.793 108.800 -0.105 0.000 2.168 137 G HA2 -0.247 3.705 3.960 -0.012 0.000 0.263 137 G HA3 -0.247 3.705 3.960 -0.012 0.000 0.263 137 G C 0.229 175.081 174.900 -0.079 0.000 0.977 137 G CA -0.045 45.002 45.100 -0.089 0.000 0.659 137 G HN 0.154 nan 8.290 nan 0.000 0.533 138 I N 0.221 120.731 120.570 -0.100 0.000 2.882 138 I HA 0.460 4.623 4.170 -0.012 0.000 0.286 138 I C 0.734 176.798 176.117 -0.087 0.000 1.139 138 I CA -1.088 60.165 61.300 -0.078 0.000 1.379 138 I CB 1.071 39.024 38.000 -0.079 0.000 1.410 138 I HN 0.152 nan 8.210 nan 0.000 0.594 139 L N 5.927 127.133 121.223 -0.029 0.000 2.282 139 L HA 0.407 4.740 4.340 -0.012 0.000 0.288 139 L C 0.828 177.676 176.870 -0.037 0.000 1.033 139 L CA 0.013 54.862 54.840 0.014 0.000 0.807 139 L CB 0.716 42.838 42.059 0.106 0.000 1.209 139 L HN 0.412 nan 8.230 nan 0.000 0.423 140 R N 2.340 122.755 120.500 -0.142 0.000 2.221 140 R HA 0.259 4.592 4.340 -0.012 0.000 0.195 140 R C -0.412 175.848 176.300 -0.066 0.000 0.956 140 R CA 0.231 56.124 56.100 -0.346 0.000 1.064 140 R CB -0.179 29.372 30.300 -1.247 0.000 1.049 140 R HN 0.786 nan 8.270 nan 0.000 0.534 141 Q N -0.181 119.659 119.800 0.065 0.000 2.386 141 Q HA 0.472 4.805 4.340 -0.012 0.000 0.274 141 Q C -1.643 174.476 176.000 0.198 0.000 1.011 141 Q CA -0.378 55.551 55.803 0.209 0.000 0.867 141 Q CB 1.291 30.247 28.738 0.363 0.000 1.409 141 Q HN 0.036 nan 8.270 nan 0.000 0.395 142 I N 2.826 123.486 120.570 0.150 0.000 2.389 142 I HA 0.601 4.763 4.170 -0.012 0.000 0.288 142 I C -0.702 175.378 176.117 -0.062 0.000 0.999 142 I CA -0.599 60.720 61.300 0.031 0.000 1.129 142 I CB 2.315 40.416 38.000 0.167 0.000 1.288 142 I HN 0.844 nan 8.210 nan 0.000 0.444 143 T N 3.986 118.410 114.554 -0.216 0.000 2.840 143 T HA 0.748 5.091 4.350 -0.012 0.000 0.287 143 T C -0.777 173.803 174.700 -0.201 0.000 0.991 143 T CA -0.640 61.375 62.100 -0.142 0.000 0.964 143 T CB 1.276 70.110 68.868 -0.056 0.000 0.954 143 T HN 0.169 nan 8.240 nan 0.000 0.438 144 V N 4.338 124.178 119.914 -0.123 0.000 2.540 144 V HA 0.539 4.651 4.120 -0.012 0.000 0.302 144 V C -0.205 175.834 176.094 -0.091 0.000 1.035 144 V CA -0.980 61.260 62.300 -0.101 0.000 0.873 144 V CB 1.723 33.492 31.823 -0.089 0.000 0.992 144 V HN 0.995 nan 8.190 nan 0.000 0.428 145 N N 1.984 120.651 118.700 -0.055 0.000 2.314 145 N HA 0.343 5.076 4.740 -0.012 0.000 0.304 145 N C -1.209 174.267 175.510 -0.057 0.000 1.073 145 N CA -0.859 52.164 53.050 -0.045 0.000 0.822 145 N CB 1.979 40.476 38.487 0.017 0.000 1.280 145 N HN 0.707 nan 8.380 nan 0.000 0.489 146 D N 1.459 121.804 120.400 -0.091 0.000 2.400 146 D HA -0.012 4.620 4.640 -0.012 0.000 0.238 146 D C 1.368 177.758 176.300 0.150 0.000 1.157 146 D CA -0.345 53.648 54.000 -0.012 0.000 0.889 146 D CB 0.831 41.619 40.800 -0.020 0.000 1.199 146 D HN 0.250 nan 8.370 nan 0.000 0.436 147 L N 3.721 125.110 121.223 0.276 0.000 2.064 147 L HA -0.169 4.164 4.340 -0.012 0.000 0.216 147 L C -0.380 176.572 176.870 0.137 0.000 1.077 147 L CA 1.860 56.826 54.840 0.210 0.000 0.766 147 L CB -2.608 39.561 42.059 0.183 0.000 0.890 147 L HN 0.618 nan 8.230 nan 0.000 0.435 148 P HA -0.002 nan 4.420 nan 0.000 0.241 148 P C 0.291 177.633 177.300 0.070 0.000 1.191 148 P CA 0.525 63.675 63.100 0.083 0.000 0.771 148 P CB 0.339 32.079 31.700 0.066 0.000 0.929 149 V N 0.827 120.782 119.914 0.068 0.000 2.350 149 V HA 0.493 4.606 4.120 -0.012 0.000 0.285 149 V C 1.062 177.190 176.094 0.056 0.000 1.014 149 V CA -0.714 61.616 62.300 0.050 0.000 0.831 149 V CB 1.067 32.909 31.823 0.033 0.000 1.000 149 V HN 0.062 nan 8.190 nan 0.000 0.433 150 G N 4.786 113.616 108.800 0.049 0.000 2.684 150 G HA2 0.396 4.348 3.960 -0.012 0.000 0.255 150 G HA3 0.396 4.348 3.960 -0.012 0.000 0.255 150 G C -0.149 174.772 174.900 0.036 0.000 1.219 150 G CA -0.419 44.711 45.100 0.049 0.000 0.901 150 G HN 0.646 nan 8.290 nan 0.000 0.548 151 R N -0.961 119.563 120.500 0.040 0.000 2.720 151 R HA 0.523 4.856 4.340 -0.012 0.000 0.272 151 R C -0.081 176.207 176.300 -0.020 0.000 0.991 151 R CA -0.486 55.637 56.100 0.038 0.000 1.010 151 R CB 1.712 32.067 30.300 0.092 0.000 1.141 151 R HN 0.494 nan 8.270 nan 0.000 0.494 152 S N 0.706 116.389 115.700 -0.028 0.000 2.457 152 S HA 0.146 4.609 4.470 -0.012 0.000 0.289 152 S C 1.198 175.707 174.600 -0.150 0.000 1.163 152 S CA -0.829 57.316 58.200 -0.091 0.000 1.078 152 S CB 1.122 64.291 63.200 -0.051 0.000 0.987 152 S HN 0.414 nan 8.310 nan 0.000 0.482 153 V N 4.594 124.316 119.914 -0.321 0.000 2.261 153 V HA -0.123 3.990 4.120 -0.012 0.000 0.246 153 V C 2.108 178.131 176.094 -0.119 0.000 1.047 153 V CA 1.989 64.069 62.300 -0.366 0.000 1.015 153 V CB -0.787 30.748 31.823 -0.479 0.000 0.642 153 V HN 0.783 nan 8.190 nan 0.000 0.446 154 D N -0.055 120.276 120.400 -0.116 0.000 2.158 154 D HA -0.232 4.401 4.640 -0.012 0.000 0.197 154 D C 2.155 178.430 176.300 -0.043 0.000 0.995 154 D CA 1.823 55.773 54.000 -0.084 0.000 0.846 154 D CB -0.205 40.548 40.800 -0.079 0.000 0.941 154 D HN 0.602 nan 8.370 nan 0.000 0.456 155 E N 0.245 120.433 120.200 -0.020 0.000 2.106 155 E HA -0.117 4.225 4.350 -0.012 0.000 0.192 155 E C 1.848 178.490 176.600 0.071 0.000 0.984 155 E CA 1.514 57.922 56.400 0.013 0.000 0.806 155 E CB -0.226 29.484 29.700 0.016 0.000 0.750 155 E HN 0.133 nan 8.360 nan 0.000 0.458 156 T N 1.064 115.696 114.554 0.131 0.000 2.708 156 T HA -0.127 4.216 4.350 -0.012 0.000 0.266 156 T C 1.868 176.709 174.700 0.236 0.000 1.037 156 T CA 1.450 63.708 62.100 0.264 0.000 1.146 156 T CB -0.363 68.785 68.868 0.468 0.000 0.865 156 T HN 0.120 nan 8.240 nan 0.000 0.435 157 L N 0.701 121.985 121.223 0.103 0.000 2.013 157 L HA -0.168 4.165 4.340 -0.012 0.000 0.212 157 L C 2.925 179.774 176.870 -0.036 0.000 1.073 157 L CA 1.590 56.380 54.840 -0.083 0.000 0.753 157 L CB -0.579 41.336 42.059 -0.241 0.000 0.890 157 L HN 0.184 nan 8.230 nan 0.000 0.432 158 R N 0.518 121.002 120.500 -0.027 0.000 2.105 158 R HA -0.186 4.146 4.340 -0.012 0.000 0.239 158 R C 2.256 178.542 176.300 -0.024 0.000 1.135 158 R CA 1.463 57.538 56.100 -0.042 0.000 0.967 158 R CB -0.211 30.060 30.300 -0.048 0.000 0.861 158 R HN 0.354 nan 8.270 nan 0.000 0.442 159 L N -0.039 121.213 121.223 0.048 0.000 2.023 159 L HA -0.129 4.204 4.340 -0.012 0.000 0.205 159 L C 2.511 179.503 176.870 0.204 0.000 1.073 159 L CA 0.829 55.729 54.840 0.101 0.000 0.745 159 L CB -0.374 41.828 42.059 0.237 0.000 0.900 159 L HN 0.018 nan 8.230 nan 0.000 0.435 160 V N -0.336 119.716 119.914 0.229 0.000 2.332 160 V HA -0.335 3.778 4.120 -0.012 0.000 0.248 160 V C 2.421 178.527 176.094 0.020 0.000 1.055 160 V CA 1.800 64.204 62.300 0.173 0.000 1.038 160 V CB -0.641 31.270 31.823 0.146 0.000 0.651 160 V HN 0.505 nan 8.190 nan 0.000 0.450 161 Q N -0.425 119.374 119.800 -0.002 0.000 2.167 161 Q HA -0.091 4.241 4.340 -0.012 0.000 0.202 161 Q C 2.345 178.358 176.000 0.021 0.000 0.970 161 Q CA 1.553 57.348 55.803 -0.013 0.000 0.855 161 Q CB -0.325 28.393 28.738 -0.033 0.000 0.911 161 Q HN 0.696 nan 8.270 nan 0.000 0.438 162 A N -0.245 122.549 122.820 -0.043 0.000 1.970 162 A HA -0.062 4.251 4.320 -0.012 0.000 0.216 162 A C 1.638 179.180 177.584 -0.071 0.000 1.170 162 A CA 0.680 52.651 52.037 -0.110 0.000 0.645 162 A CB -0.441 18.401 19.000 -0.262 0.000 0.816 162 A HN 0.302 nan 8.150 nan 0.000 0.447 163 F N -0.101 119.895 119.950 0.077 0.000 2.234 163 F HA -0.114 4.406 4.527 -0.011 0.000 0.296 163 F C 2.768 178.626 175.800 0.097 0.000 1.089 163 F CA 1.445 59.526 58.000 0.135 0.000 1.343 163 F CB -0.107 39.043 39.000 0.250 0.000 1.040 163 F HN 0.227 nan 8.300 nan 0.000 0.498 164 Q N -0.592 119.274 119.800 0.110 0.000 2.119 164 Q HA -0.187 4.146 4.340 -0.012 0.000 0.201 164 Q C 2.075 178.161 176.000 0.143 0.000 0.972 164 Q CA 1.423 57.252 55.803 0.043 0.000 0.847 164 Q CB -0.358 28.309 28.738 -0.118 0.000 0.903 164 Q HN 0.417 nan 8.270 nan 0.000 0.433 165 F N 1.402 121.371 119.950 0.031 0.000 2.043 165 F HA -0.296 4.226 4.527 -0.007 0.000 0.297 165 F C 2.240 178.104 175.800 0.107 0.000 1.121 165 F CA 2.017 60.052 58.000 0.057 0.000 1.199 165 F CB -0.386 38.591 39.000 -0.039 0.000 0.968 165 F HN -0.020 nan 8.300 nan 0.000 0.478 166 T N -0.122 114.591 114.554 0.266 0.000 2.746 166 T HA -0.199 4.144 4.350 -0.012 0.000 0.267 166 T C 1.382 176.184 174.700 0.169 0.000 1.039 166 T CA 1.512 63.726 62.100 0.190 0.000 1.142 166 T CB -0.526 68.454 68.868 0.186 0.000 0.866 166 T HN 0.233 nan 8.240 nan 0.000 0.444 167 D N 1.332 121.854 120.400 0.202 0.000 2.137 167 D HA -0.094 4.539 4.640 -0.012 0.000 0.189 167 D C 2.156 178.518 176.300 0.105 0.000 0.998 167 D CA 1.274 55.380 54.000 0.177 0.000 0.839 167 D CB -0.250 40.689 40.800 0.231 0.000 0.962 167 D HN 0.340 nan 8.370 nan 0.000 0.446 168 K N -0.704 119.734 120.400 0.065 0.000 2.211 168 K HA -0.149 4.164 4.320 -0.012 0.000 0.204 168 K C 1.685 178.221 176.600 -0.107 0.000 1.047 168 K CA 0.926 57.196 56.287 -0.028 0.000 0.935 168 K CB -0.209 32.240 32.500 -0.085 0.000 0.728 168 K HN 0.310 nan 8.250 nan 0.000 0.452 169 H N -1.205 117.769 119.070 -0.160 0.000 2.553 169 H HA 0.042 4.592 4.556 -0.010 0.000 0.269 169 H C 1.470 176.764 175.328 -0.057 0.000 1.011 169 H CA 0.666 56.626 56.048 -0.147 0.000 1.150 169 H CB 0.221 29.866 29.762 -0.195 0.000 1.339 169 H HN 0.268 nan 8.280 nan 0.000 0.604 170 G N -0.426 108.400 108.800 0.044 0.000 3.277 170 G HA2 0.020 3.973 3.960 -0.012 0.000 0.243 170 G HA3 0.020 3.973 3.960 -0.012 0.000 0.243 170 G C -0.018 174.888 174.900 0.010 0.000 1.107 170 G CA -0.283 44.841 45.100 0.041 0.000 0.771 170 G HN 0.282 nan 8.290 nan 0.000 0.544 171 E N 0.971 121.157 120.200 -0.023 0.000 2.042 171 E HA 0.428 4.771 4.350 -0.012 0.000 0.260 171 E C -0.544 176.026 176.600 -0.050 0.000 0.975 171 E CA -0.397 55.985 56.400 -0.031 0.000 0.799 171 E CB 1.630 31.307 29.700 -0.040 0.000 1.131 171 E HN 0.191 nan 8.360 nan 0.000 0.423 172 V N -0.934 118.965 119.914 -0.026 0.000 3.007 172 V HA 0.693 4.805 4.120 -0.012 0.000 0.311 172 V C -0.181 175.909 176.094 -0.007 0.000 1.120 172 V CA -0.910 61.376 62.300 -0.024 0.000 0.980 172 V CB 2.291 34.109 31.823 -0.009 0.000 1.033 172 V HN 0.285 nan 8.190 nan 0.000 0.429 173 S N 2.038 117.735 115.700 -0.005 0.000 2.578 173 S HA 0.765 5.227 4.470 -0.012 0.000 0.301 173 S C -2.568 172.043 174.600 0.018 0.000 1.091 173 S CA -0.893 57.309 58.200 0.005 0.000 1.032 173 S CB 1.308 64.508 63.200 0.000 0.000 1.064 173 S HN 0.910 nan 8.310 nan 0.000 0.508 174 P HA 0.037 nan 4.420 nan 0.000 0.261 174 P C 0.147 177.477 177.300 0.050 0.000 1.165 174 P CA 0.108 63.230 63.100 0.037 0.000 0.759 174 P CB 0.283 32.002 31.700 0.033 0.000 0.772 175 A N 3.662 126.526 122.820 0.073 0.000 2.168 175 A HA 0.218 4.531 4.320 -0.012 0.000 0.215 175 A C 1.717 179.384 177.584 0.139 0.000 1.152 175 A CA 0.866 52.963 52.037 0.099 0.000 0.716 175 A CB -1.171 17.909 19.000 0.134 0.000 0.794 175 A HN 0.803 nan 8.150 nan 0.000 0.465 176 G N -2.541 106.331 108.800 0.120 0.000 2.341 176 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.292 176 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.292 176 G C -0.237 174.785 174.900 0.204 0.000 1.021 176 G CA 0.890 46.062 45.100 0.120 0.000 0.905 176 G HN 1.113 nan 8.290 nan 0.000 0.508 177 W N -0.892 120.411 121.300 0.004 0.000 3.256 177 W HA 0.692 5.345 4.660 -0.012 0.000 0.324 177 W C -0.868 175.654 176.519 0.005 0.000 1.196 177 W CA -1.146 56.202 57.345 0.004 0.000 1.206 177 W CB 1.296 30.759 29.460 0.005 0.000 1.385 177 W HN 0.073 nan 8.180 nan 0.000 0.522 178 K N 5.009 124.871 120.400 -0.898 0.000 2.502 178 K HA 0.520 4.833 4.320 -0.012 0.000 0.257 178 K C -2.466 173.310 176.600 -1.372 0.000 0.938 178 K CA -1.641 54.153 56.287 -0.822 0.000 0.819 178 K CB 2.113 34.377 32.500 -0.392 0.000 1.333 178 K HN 0.146 nan 8.250 nan 0.000 0.434 179 P HA 0.306 nan 4.420 nan 0.000 0.270 179 P C -0.442 176.657 177.300 -0.335 0.000 1.223 179 P CA -0.300 62.486 63.100 -0.524 0.000 0.785 179 P CB 0.945 32.556 31.700 -0.149 0.000 0.923 180 G N -0.835 107.841 108.800 -0.207 0.000 2.506 180 G HA2 0.313 4.265 3.960 -0.012 0.000 0.292 180 G HA3 0.313 4.265 3.960 -0.012 0.000 0.292 180 G C 0.650 175.507 174.900 -0.072 0.000 1.425 180 G CA 0.035 45.053 45.100 -0.137 0.000 0.788 180 G HN 0.353 nan 8.290 nan 0.000 0.490 181 S N -0.319 115.351 115.700 -0.050 0.000 2.383 181 S HA -0.151 4.312 4.470 -0.012 0.000 0.229 181 S C 1.478 176.070 174.600 -0.013 0.000 1.030 181 S CA 1.953 60.138 58.200 -0.025 0.000 1.002 181 S CB -0.252 62.935 63.200 -0.022 0.000 0.829 181 S HN 0.494 nan 8.310 nan 0.000 0.467 182 D N 1.258 121.645 120.400 -0.022 0.000 2.322 182 D HA -0.066 4.567 4.640 -0.012 0.000 0.210 182 D C 1.387 177.703 176.300 0.027 0.000 0.983 182 D CA 1.430 55.427 54.000 -0.004 0.000 0.902 182 D CB -0.286 40.501 40.800 -0.021 0.000 0.905 182 D HN 0.524 nan 8.370 nan 0.000 0.483 183 T N -0.834 113.738 114.554 0.028 0.000 2.975 183 T HA 0.234 4.577 4.350 -0.012 0.000 0.261 183 T C 0.928 175.680 174.700 0.088 0.000 0.984 183 T CA -0.443 61.709 62.100 0.087 0.000 0.911 183 T CB 1.135 70.049 68.868 0.078 0.000 1.127 183 T HN 0.000 nan 8.240 nan 0.000 0.514 184 I N 2.531 123.131 120.570 0.049 0.000 2.815 184 I HA 0.062 4.224 4.170 -0.012 0.000 0.291 184 I C 0.710 176.854 176.117 0.046 0.000 1.209 184 I CA 0.190 61.517 61.300 0.044 0.000 1.431 184 I CB 0.418 38.433 38.000 0.025 0.000 1.351 184 I HN -0.169 nan 8.210 nan 0.000 0.585 185 K N 8.631 129.057 120.400 0.044 0.000 2.266 185 K HA 0.320 4.633 4.320 -0.012 0.000 0.274 185 K C -2.192 174.424 176.600 0.026 0.000 1.090 185 K CA -1.512 54.796 56.287 0.036 0.000 0.925 185 K CB 0.724 33.246 32.500 0.037 0.000 1.225 185 K HN 0.365 nan 8.250 nan 0.000 0.458 186 P HA 0.056 nan 4.420 nan 0.000 0.271 186 P C -0.371 176.937 177.300 0.014 0.000 1.220 186 P CA 0.062 63.172 63.100 0.017 0.000 0.768 186 P CB 0.415 32.124 31.700 0.015 0.000 0.848 187 D N 0.000 120.408 120.400 0.013 0.000 6.856 187 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 187 D CA 0.000 54.006 54.000 0.010 0.000 0.868 187 D CB 0.000 40.805 40.800 0.009 0.000 0.688 187 D HN 0.000 nan 8.370 nan 0.000 0.683