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 1g3i_1_X DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXIDDEA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.393 174.600 -0.346 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 2 S CB 0.000 63.215 63.200 0.026 0.000 0.593 3 E N 0.586 120.310 120.200 -0.793 0.000 2.433 3 E HA 0.658 5.008 4.350 0.000 0.000 0.278 3 E C -0.327 175.764 176.600 -0.848 0.000 0.976 3 E CA -0.594 55.265 56.400 -0.902 0.000 0.793 3 E CB 1.023 30.020 29.700 -1.172 0.000 1.311 3 E HN 0.169 nan 8.360 nan 0.000 0.460 4 M N -0.150 119.143 119.600 -0.511 0.000 1.703 4 M HA 0.314 4.794 4.480 0.000 0.000 0.160 4 M C 0.415 176.564 176.300 -0.252 0.000 1.205 4 M CA 0.123 55.236 55.300 -0.312 0.000 0.775 4 M CB 0.256 32.742 32.600 -0.189 0.000 1.051 4 M HN 0.439 nan 8.290 nan 0.000 0.417 5 T N -0.275 114.216 114.554 -0.104 0.000 2.900 5 T HA 0.396 4.746 4.350 0.000 0.000 0.295 5 T C -2.082 172.613 174.700 -0.008 0.000 1.044 5 T CA -2.288 59.805 62.100 -0.012 0.000 0.995 5 T CB 1.447 70.331 68.868 0.028 0.000 1.072 5 T HN 0.349 nan 8.240 nan 0.000 0.473 6 P HA -0.122 nan 4.420 nan 0.000 0.214 6 P C 1.413 178.717 177.300 0.007 0.000 1.163 6 P CA 1.014 64.122 63.100 0.013 0.000 0.883 6 P CB 0.158 31.876 31.700 0.031 0.000 0.788 7 R N 0.427 120.935 120.500 0.015 0.000 2.204 7 R HA -0.187 4.153 4.340 0.000 0.000 0.253 7 R C 2.201 178.502 176.300 0.003 0.000 1.172 7 R CA 1.898 58.005 56.100 0.011 0.000 0.994 7 R CB -0.651 29.658 30.300 0.015 0.000 0.874 7 R HN 0.368 nan 8.270 nan 0.000 0.462 8 E N -1.267 118.931 120.200 -0.003 0.000 2.201 8 E HA 0.054 4.404 4.350 0.000 0.000 0.193 8 E C 1.901 178.492 176.600 -0.015 0.000 0.957 8 E CA 0.584 56.978 56.400 -0.010 0.000 0.858 8 E CB 0.049 29.738 29.700 -0.017 0.000 0.816 8 E HN 0.282 nan 8.360 nan 0.000 0.475 9 I N 1.390 121.947 120.570 -0.022 0.000 2.248 9 I HA -0.299 3.871 4.170 0.000 0.000 0.248 9 I C 2.296 178.402 176.117 -0.018 0.000 1.107 9 I CA 0.888 62.170 61.300 -0.030 0.000 1.373 9 I CB -0.523 37.456 38.000 -0.035 0.000 1.055 9 I HN -0.012 nan 8.210 nan 0.000 0.418 10 V N 0.589 120.497 119.914 -0.010 0.000 2.214 10 V HA -0.328 3.792 4.120 0.000 0.000 0.247 10 V C 2.482 178.575 176.094 -0.001 0.000 1.051 10 V CA 2.479 64.776 62.300 -0.005 0.000 1.003 10 V CB -0.938 30.884 31.823 -0.002 0.000 0.635 10 V HN 0.398 nan 8.190 nan 0.000 0.447 11 S N -0.844 114.855 115.700 -0.001 0.000 2.441 11 S HA -0.284 4.186 4.470 0.000 0.000 0.242 11 S C 1.896 176.505 174.600 0.014 0.000 1.018 11 S CA 1.826 60.027 58.200 0.002 0.000 0.988 11 S CB -0.399 62.800 63.200 -0.001 0.000 0.778 11 S HN 0.748 nan 8.310 nan 0.000 0.498 12 E N 0.363 120.574 120.200 0.018 0.000 2.385 12 E HA 0.101 4.451 4.350 0.000 0.000 0.194 12 E C 1.568 178.218 176.600 0.084 0.000 1.013 12 E CA 0.193 56.619 56.400 0.043 0.000 0.866 12 E CB 0.075 29.783 29.700 0.013 0.000 0.832 12 E HN 0.458 nan 8.360 nan 0.000 0.500 13 L N 0.502 121.755 121.223 0.050 0.000 2.416 13 L HA 0.033 4.373 4.340 0.000 0.000 0.216 13 L C 0.938 177.857 176.870 0.081 0.000 1.098 13 L CA 0.165 55.044 54.840 0.064 0.000 0.840 13 L CB 0.134 42.196 42.059 0.004 0.000 0.981 13 L HN -0.029 nan 8.230 nan 0.000 0.462 14 D N 0.550 120.972 120.400 0.036 0.000 2.368 14 D HA -0.097 4.543 4.640 0.000 0.000 0.250 14 D C 1.332 177.608 176.300 -0.040 0.000 1.142 14 D CA 0.715 54.713 54.000 -0.002 0.000 0.925 14 D CB 0.112 40.903 40.800 -0.016 0.000 0.896 14 D HN 0.445 nan 8.370 nan 0.000 0.525 15 Q N -1.402 118.383 119.800 -0.024 0.000 2.164 15 Q HA 0.123 4.463 4.340 0.000 0.000 0.226 15 Q C 0.295 176.003 176.000 -0.485 0.000 0.813 15 Q CA 0.127 55.783 55.803 -0.245 0.000 0.978 15 Q CB 0.680 29.287 28.738 -0.219 0.000 1.149 15 Q HN 0.359 nan 8.270 nan 0.000 0.489 16 H N -1.240 117.819 119.070 -0.019 0.000 3.876 16 H HA 0.340 4.896 4.556 0.000 0.000 0.262 16 H C -0.185 175.123 175.328 -0.034 0.000 1.158 16 H CA 0.019 56.058 56.048 -0.014 0.000 1.170 16 H CB 1.489 31.246 29.762 -0.008 0.000 1.528 16 H HN -0.062 nan 8.280 nan 0.000 0.689 17 I N 1.540 122.148 120.570 0.063 0.000 2.854 17 I HA 0.147 4.317 4.170 0.000 0.000 0.280 17 I C -1.062 175.043 176.117 -0.019 0.000 1.482 17 I CA -0.635 60.670 61.300 0.009 0.000 0.884 17 I CB 1.299 39.303 38.000 0.007 0.000 1.600 17 I HN 0.031 nan 8.210 nan 0.000 0.585 18 I N 3.577 124.121 120.570 -0.043 0.000 2.634 18 I HA 0.701 4.871 4.170 0.000 0.000 0.284 18 I C 0.980 177.066 176.117 -0.052 0.000 1.124 18 I CA 1.332 62.602 61.300 -0.050 0.000 1.417 18 I CB 0.501 38.463 38.000 -0.064 0.000 1.396 18 I HN 0.672 nan 8.210 nan 0.000 0.571 19 G N 5.035 113.812 108.800 -0.039 0.000 2.384 19 G HA2 -0.015 3.945 3.960 0.000 0.000 0.200 19 G HA3 -0.015 3.945 3.960 0.000 0.000 0.200 19 G C -0.339 174.548 174.900 -0.021 0.000 1.205 19 G CA -0.253 44.827 45.100 -0.034 0.000 1.116 19 G HN 0.890 nan 8.290 nan 0.000 0.547 20 Q N -1.871 117.920 119.800 -0.015 0.000 1.233 20 Q HA 0.020 4.360 4.340 0.000 0.000 0.411 20 Q C 1.199 177.197 176.000 -0.003 0.000 1.001 20 Q CA 3.507 59.307 55.803 -0.005 0.000 0.547 20 Q CB -1.545 27.191 28.738 -0.004 0.000 4.952 20 Q HN 2.859 nan 8.270 nan 0.000 0.552 21 A N -1.511 121.309 122.820 0.000 0.000 3.522 21 A HA -0.051 4.269 4.320 0.000 0.000 0.100 21 A C 0.718 178.305 177.584 0.005 0.000 1.309 21 A CA 0.605 52.643 52.037 0.002 0.000 1.277 21 A CB -1.038 17.963 19.000 0.002 0.000 0.983 21 A HN 0.575 nan 8.150 nan 0.000 0.456 22 D N 1.475 121.880 120.400 0.008 0.000 2.280 22 D HA -0.080 4.560 4.640 0.000 0.000 0.206 22 D C 1.932 178.239 176.300 0.013 0.000 0.988 22 D CA 1.556 55.562 54.000 0.011 0.000 0.886 22 D CB -0.272 40.535 40.800 0.012 0.000 0.914 22 D HN 0.603 nan 8.370 nan 0.000 0.473 23 A N 1.965 124.792 122.820 0.012 0.000 1.821 23 A HA -0.238 4.082 4.320 0.000 0.000 0.215 23 A C 2.131 179.723 177.584 0.013 0.000 1.216 23 A CA 1.643 53.689 52.037 0.015 0.000 0.615 23 A CB -0.539 18.468 19.000 0.013 0.000 0.862 23 A HN 0.114 nan 8.150 nan 0.000 0.450 24 K N -0.589 119.815 120.400 0.006 0.000 2.032 24 K HA -0.244 4.076 4.320 0.000 0.000 0.218 24 K C 2.279 178.882 176.600 0.005 0.000 1.054 24 K CA 1.899 58.186 56.287 0.000 0.000 0.941 24 K CB -0.364 32.134 32.500 -0.004 0.000 0.720 24 K HN 0.365 nan 8.250 nan 0.000 0.449 25 R N 0.233 120.738 120.500 0.008 0.000 2.162 25 R HA -0.256 4.084 4.340 0.000 0.000 0.245 25 R C 2.455 178.765 176.300 0.017 0.000 1.129 25 R CA 1.988 58.095 56.100 0.012 0.000 0.940 25 R CB -0.678 29.629 30.300 0.012 0.000 0.875 25 R HN 0.361 nan 8.270 nan 0.000 0.437 26 A N 0.164 122.996 122.820 0.020 0.000 2.015 26 A HA -0.066 4.254 4.320 0.000 0.000 0.219 26 A C 2.302 179.904 177.584 0.030 0.000 1.163 26 A CA 1.189 53.242 52.037 0.026 0.000 0.646 26 A CB -0.188 18.829 19.000 0.027 0.000 0.806 26 A HN 0.167 nan 8.150 nan 0.000 0.448 27 V N -0.270 119.659 119.914 0.024 0.000 2.427 27 V HA -0.199 3.921 4.120 0.000 0.000 0.248 27 V C 2.952 179.054 176.094 0.014 0.000 1.051 27 V CA 1.726 64.039 62.300 0.022 0.000 1.048 27 V CB -1.182 30.645 31.823 0.006 0.000 0.666 27 V HN 0.605 nan 8.190 nan 0.000 0.456 28 A N 1.458 124.284 122.820 0.010 0.000 1.832 28 A HA -0.157 4.163 4.320 0.000 0.000 0.214 28 A C 2.120 179.720 177.584 0.026 0.000 1.200 28 A CA 1.815 53.858 52.037 0.009 0.000 0.610 28 A CB -0.710 18.295 19.000 0.008 0.000 0.842 28 A HN 0.644 nan 8.150 nan 0.000 0.444 29 I N -2.375 118.215 120.570 0.032 0.000 2.874 29 I HA -0.169 4.001 4.170 0.000 0.000 0.271 29 I C 1.994 178.141 176.117 0.050 0.000 1.263 29 I CA 1.373 62.699 61.300 0.043 0.000 1.443 29 I CB -0.437 37.586 38.000 0.038 0.000 1.100 29 I HN 0.207 nan 8.210 nan 0.000 0.480 30 A N 1.390 124.238 122.820 0.046 0.000 1.935 30 A HA 0.047 4.367 4.320 0.000 0.000 0.214 30 A C 2.157 179.775 177.584 0.055 0.000 1.178 30 A CA 0.942 53.010 52.037 0.053 0.000 0.640 30 A CB -0.524 18.508 19.000 0.052 0.000 0.825 30 A HN 0.457 nan 8.150 nan 0.000 0.447 31 L N -0.523 120.725 121.223 0.043 0.000 2.179 31 L HA 0.097 4.437 4.340 0.000 0.000 0.208 31 L C 2.255 179.174 176.870 0.083 0.000 1.096 31 L CA 1.846 56.708 54.840 0.038 0.000 0.779 31 L CB -0.510 41.547 42.059 -0.005 0.000 0.922 31 L HN 0.332 nan 8.230 nan 0.000 0.443 32 R N -0.027 120.532 120.500 0.099 0.000 2.092 32 R HA -0.059 4.281 4.340 0.000 0.000 0.231 32 R C 1.816 178.232 176.300 0.192 0.000 1.119 32 R CA 1.403 57.610 56.100 0.179 0.000 0.970 32 R CB -0.531 29.854 30.300 0.142 0.000 0.864 32 R HN 0.399 nan 8.270 nan 0.000 0.440 33 N N 0.189 118.960 118.700 0.119 0.000 2.521 33 N HA -0.065 4.675 4.740 0.000 0.000 0.188 33 N C 0.972 176.538 175.510 0.092 0.000 1.146 33 N CA 0.463 53.566 53.050 0.089 0.000 0.893 33 N CB 0.080 38.606 38.487 0.064 0.000 0.975 33 N HN 0.236 nan 8.380 nan 0.000 0.451 34 R N -1.221 119.353 120.500 0.124 0.000 2.362 34 R HA 0.016 4.356 4.340 0.000 0.000 0.227 34 R C 1.247 177.654 176.300 0.177 0.000 0.905 34 R CA -0.042 56.125 56.100 0.112 0.000 1.067 34 R CB 0.164 30.518 30.300 0.090 0.000 1.078 34 R HN 0.157 nan 8.270 nan 0.000 0.516 35 W N 0.341 121.633 121.300 -0.013 0.000 2.922 35 W HA 0.143 4.803 4.660 0.000 0.000 0.260 35 W C 1.271 177.781 176.519 -0.015 0.000 1.088 35 W CA 0.308 57.643 57.345 -0.016 0.000 1.694 35 W CB 0.113 29.565 29.460 -0.014 0.000 1.064 35 W HN -0.213 nan 8.180 nan 0.000 0.611 36 R N 1.030 121.471 120.500 -0.097 0.000 2.249 36 R HA -0.129 4.211 4.340 0.000 0.000 0.230 36 R C 2.003 178.196 176.300 -0.178 0.000 1.121 36 R CA 1.299 57.238 56.100 -0.267 0.000 0.997 36 R CB -0.823 29.404 30.300 -0.120 0.000 0.867 36 R HN 0.372 nan 8.270 nan 0.000 0.465 37 R N -0.014 120.435 120.500 -0.086 0.000 2.200 37 R HA -0.004 4.336 4.340 0.000 0.000 0.208 37 R C 1.938 178.188 176.300 -0.082 0.000 1.033 37 R CA 0.582 56.645 56.100 -0.062 0.000 1.000 37 R CB -0.011 30.277 30.300 -0.020 0.000 0.906 37 R HN -0.018 nan 8.270 nan 0.000 0.462 38 M N 0.978 120.524 119.600 -0.090 0.000 2.123 38 M HA -0.053 4.427 4.480 0.000 0.000 0.263 38 M C 0.556 176.794 176.300 -0.103 0.000 1.069 38 M CA 1.704 56.963 55.300 -0.069 0.000 1.133 38 M CB 0.168 32.774 32.600 0.010 0.000 1.356 38 M HN -0.066 nan 8.290 nan 0.000 0.415 39 Q N 0.935 120.624 119.800 -0.185 0.000 3.151 39 Q HA 0.381 4.721 4.340 0.000 0.000 0.277 39 Q C -1.359 174.571 176.000 -0.116 0.000 1.343 39 Q CA 0.496 56.201 55.803 -0.163 0.000 0.925 39 Q CB -0.683 27.908 28.738 -0.246 0.000 1.771 39 Q HN 0.410 nan 8.270 nan 0.000 0.514 40 L N -0.088 121.088 121.223 -0.077 0.000 2.466 40 L HA 0.296 4.636 4.340 0.000 0.000 0.258 40 L C 0.412 177.267 176.870 -0.026 0.000 0.973 40 L CA -1.218 53.592 54.840 -0.050 0.000 0.826 40 L CB 2.117 44.148 42.059 -0.045 0.000 1.372 40 L HN 0.339 nan 8.230 nan 0.000 0.409 41 Q N 0.478 120.270 119.800 -0.013 0.000 2.779 41 Q HA -0.054 4.286 4.340 0.000 0.000 0.187 41 Q C 0.454 176.467 176.000 0.022 0.000 1.187 41 Q CA 0.097 55.900 55.803 0.001 0.000 1.274 41 Q CB 0.493 29.233 28.738 0.004 0.000 1.504 41 Q HN 0.618 nan 8.270 nan 0.000 0.683 42 E N 0.535 120.751 120.200 0.027 0.000 2.028 42 E HA -0.044 4.306 4.350 0.000 0.000 0.190 42 E C -1.002 175.696 176.600 0.163 0.000 0.984 42 E CA 1.029 57.454 56.400 0.042 0.000 0.800 42 E CB -1.200 28.491 29.700 -0.013 0.000 0.758 42 E HN 0.465 nan 8.360 nan 0.000 0.448 43 P HA -0.163 nan 4.420 nan 0.000 0.205 43 P C 0.319 177.704 177.300 0.141 0.000 1.181 43 P CA 1.310 64.536 63.100 0.211 0.000 0.933 43 P CB -0.092 31.669 31.700 0.102 0.000 0.775 44 L N -0.700 120.559 121.223 0.060 0.000 3.163 44 L HA 0.047 4.387 4.340 0.000 0.000 0.261 44 L C 1.974 178.855 176.870 0.019 0.000 1.313 44 L CA 0.533 55.382 54.840 0.015 0.000 1.111 44 L CB -0.834 41.226 42.059 0.001 0.000 1.511 44 L HN 0.071 nan 8.230 nan 0.000 0.419 45 R N -0.605 119.933 120.500 0.065 0.000 3.372 45 R HA -0.016 4.324 4.340 0.000 0.000 0.150 45 R C 2.190 178.535 176.300 0.074 0.000 0.739 45 R CA 0.004 56.132 56.100 0.046 0.000 1.041 45 R CB -0.029 30.299 30.300 0.047 0.000 1.530 45 R HN 0.519 nan 8.270 nan 0.000 0.534 46 H N 1.573 120.671 119.070 0.047 0.000 2.561 46 H HA -0.004 4.552 4.556 0.000 0.000 0.278 46 H C -0.532 174.956 175.328 0.268 0.000 1.014 46 H CA 0.960 57.123 56.048 0.192 0.000 1.211 46 H CB 0.026 29.881 29.762 0.156 0.000 1.365 46 H HN 0.427 nan 8.280 nan 0.000 0.594 47 E N 0.245 120.295 120.200 -0.250 0.000 3.303 47 E HA 0.428 4.778 4.350 0.000 0.000 0.215 47 E C -0.892 175.673 176.600 -0.058 0.000 1.181 47 E CA -0.706 55.570 56.400 -0.206 0.000 0.998 47 E CB 0.953 30.422 29.700 -0.386 0.000 1.312 47 E HN 0.084 nan 8.360 nan 0.000 0.412 48 V N 1.893 121.835 119.914 0.046 0.000 4.346 48 V HA 0.055 4.175 4.120 0.000 0.000 0.603 48 V C -0.427 175.728 176.094 0.102 0.000 1.862 48 V CA -0.168 62.160 62.300 0.047 0.000 2.819 48 V CB 0.792 32.630 31.823 0.025 0.000 0.917 48 V HN 0.586 nan 8.190 nan 0.000 0.608 49 T N 4.596 119.211 114.554 0.102 0.000 2.867 49 T HA 0.079 4.429 4.350 0.000 0.000 0.290 49 T C -2.033 172.731 174.700 0.107 0.000 1.025 49 T CA 0.382 62.550 62.100 0.114 0.000 1.146 49 T CB 0.448 69.347 68.868 0.051 0.000 1.024 49 T HN 0.500 nan 8.240 nan 0.000 0.519 50 P HA 0.065 nan 4.420 nan 0.000 0.272 50 P C -0.227 177.130 177.300 0.094 0.000 1.243 50 P CA -0.179 62.984 63.100 0.105 0.000 0.803 50 P CB 0.410 32.175 31.700 0.109 0.000 0.974 51 K N 2.112 122.562 120.400 0.085 0.000 2.354 51 K HA 0.286 4.606 4.320 0.000 0.000 0.257 51 K C -0.127 176.528 176.600 0.093 0.000 1.062 51 K CA -0.355 55.978 56.287 0.078 0.000 0.971 51 K CB -0.114 32.422 32.500 0.060 0.000 1.305 51 K HN 0.348 nan 8.250 nan 0.000 0.449 52 N N 2.355 121.125 118.700 0.118 0.000 2.381 52 N HA 0.158 4.898 4.740 0.000 0.000 0.241 52 N C 0.225 175.798 175.510 0.105 0.000 1.279 52 N CA 0.353 53.492 53.050 0.147 0.000 0.896 52 N CB 0.939 39.543 38.487 0.196 0.000 1.118 52 N HN 0.383 nan 8.380 nan 0.000 0.438 53 I N 1.162 121.801 120.570 0.115 0.000 2.646 53 I HA 0.371 4.541 4.170 0.000 0.000 0.299 53 I C -0.463 175.687 176.117 0.054 0.000 1.036 53 I CA -0.707 60.641 61.300 0.080 0.000 1.074 53 I CB 1.818 39.871 38.000 0.089 0.000 1.258 53 I HN 0.110 nan 8.210 nan 0.000 0.430 54 L N 5.624 126.851 121.223 0.007 0.000 2.372 54 L HA 0.508 4.848 4.340 0.000 0.000 0.273 54 L C -0.650 176.169 176.870 -0.085 0.000 0.989 54 L CA -0.388 54.413 54.840 -0.064 0.000 0.841 54 L CB 1.666 43.665 42.059 -0.100 0.000 1.225 54 L HN 0.500 nan 8.230 nan 0.000 0.414 55 M N 4.726 124.276 119.600 -0.084 0.000 2.084 55 M HA 0.411 4.891 4.480 0.000 0.000 0.351 55 M C -0.495 175.714 176.300 -0.152 0.000 1.240 55 M CA -0.127 55.136 55.300 -0.062 0.000 1.083 55 M CB 1.199 33.820 32.600 0.036 0.000 1.593 55 M HN 0.450 nan 8.290 nan 0.000 0.463 56 I N 3.392 123.884 120.570 -0.131 0.000 2.306 56 I HA 0.613 4.783 4.170 0.000 0.000 0.288 56 I C 0.450 176.538 176.117 -0.047 0.000 1.036 56 I CA -0.247 60.965 61.300 -0.146 0.000 1.221 56 I CB 0.990 38.926 38.000 -0.106 0.000 1.385 56 I HN 0.803 nan 8.210 nan 0.000 0.472 57 G N 6.086 114.870 108.800 -0.027 0.000 2.489 57 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 57 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 57 G C -3.184 171.739 174.900 0.037 0.000 1.487 57 G CA -0.821 44.290 45.100 0.018 0.000 0.795 57 G HN 0.197 nan 8.290 nan 0.000 0.513 58 P HA 0.186 nan 4.420 nan 0.000 0.282 58 P C 0.192 177.530 177.300 0.064 0.000 1.294 58 P CA 0.383 63.523 63.100 0.065 0.000 0.852 58 P CB 0.344 32.090 31.700 0.078 0.000 1.287 59 T N -0.315 114.280 114.554 0.069 0.000 3.053 59 T HA 0.529 4.879 4.350 0.000 0.000 0.363 59 T C 0.531 175.272 174.700 0.067 0.000 1.239 59 T CA 0.302 62.441 62.100 0.065 0.000 1.071 59 T CB -0.085 68.820 68.868 0.060 0.000 1.089 59 T HN 0.689 nan 8.240 nan 0.000 0.527 60 G N 1.148 109.984 108.800 0.060 0.000 2.977 60 G HA2 -0.216 3.744 3.960 0.000 0.000 0.211 60 G HA3 -0.216 3.744 3.960 0.000 0.000 0.211 60 G C 1.082 175.993 174.900 0.020 0.000 0.994 60 G CA 0.091 45.217 45.100 0.044 0.000 0.795 60 G HN 0.822 nan 8.290 nan 0.000 0.518 61 V N 0.030 119.965 119.914 0.035 0.000 3.305 61 V HA 0.494 4.614 4.120 0.000 0.000 0.269 61 V C 1.367 177.461 176.094 0.001 0.000 1.157 61 V CA 1.000 63.306 62.300 0.011 0.000 1.157 61 V CB -0.781 31.061 31.823 0.032 0.000 0.772 61 V HN 2.233 nan 8.190 nan 0.000 0.498 62 G N 0.758 109.570 108.800 0.020 0.000 3.129 62 G HA2 -0.170 3.790 3.960 0.000 0.000 0.385 62 G HA3 -0.170 3.790 3.960 0.000 0.000 0.385 62 G C -0.063 174.868 174.900 0.051 0.000 1.046 62 G CA 0.239 45.354 45.100 0.025 0.000 0.933 62 G HN 0.506 nan 8.290 nan 0.000 0.424 63 K N 0.458 120.924 120.400 0.110 0.000 2.435 63 K HA 0.132 4.452 4.320 0.000 0.000 0.199 63 K C 2.212 178.954 176.600 0.236 0.000 1.153 63 K CA 0.782 57.187 56.287 0.197 0.000 0.974 63 K CB 0.586 33.236 32.500 0.251 0.000 0.997 63 K HN 0.392 nan 8.250 nan 0.000 0.547 64 T N 1.285 115.924 114.554 0.142 0.000 3.009 64 T HA 0.008 4.358 4.350 0.000 0.000 0.258 64 T C 1.460 176.027 174.700 -0.222 0.000 1.063 64 T CA 0.706 62.721 62.100 -0.143 0.000 1.139 64 T CB 0.167 69.122 68.868 0.145 0.000 0.890 64 T HN 0.064 nan 8.240 nan 0.000 0.471 65 E N 1.450 121.593 120.200 -0.095 0.000 2.051 65 E HA -0.007 4.343 4.350 0.000 0.000 0.192 65 E C 2.083 178.582 176.600 -0.168 0.000 0.991 65 E CA 0.874 57.208 56.400 -0.111 0.000 0.799 65 E CB -0.295 29.378 29.700 -0.046 0.000 0.748 65 E HN 0.488 nan 8.360 nan 0.000 0.449 66 I N 0.503 120.995 120.570 -0.130 0.000 2.916 66 I HA -0.179 3.991 4.170 0.000 0.000 0.267 66 I C 2.011 178.008 176.117 -0.201 0.000 1.263 66 I CA 0.677 61.901 61.300 -0.126 0.000 1.471 66 I CB -0.161 37.808 38.000 -0.052 0.000 1.089 66 I HN -0.029 nan 8.210 nan 0.000 0.468 67 A N 0.314 122.935 122.820 -0.333 0.000 2.140 67 A HA 0.008 4.328 4.320 0.000 0.000 0.209 67 A C 2.346 179.486 177.584 -0.739 0.000 1.181 67 A CA 0.129 51.913 52.037 -0.421 0.000 0.824 67 A CB -0.141 18.427 19.000 -0.720 0.000 0.879 67 A HN 0.273 nan 8.150 nan 0.000 0.480 68 R N -0.627 119.443 120.500 -0.716 0.000 2.100 68 R HA 0.080 4.420 4.340 0.000 0.000 0.220 68 R C 0.764 176.681 176.300 -0.638 0.000 1.091 68 R CA 0.361 55.909 56.100 -0.921 0.000 0.986 68 R CB 0.010 30.053 30.300 -0.427 0.000 0.888 68 R HN 0.071 nan 8.270 nan 0.000 0.444 69 R N 1.125 121.371 120.500 -0.424 0.000 3.298 69 R HA 0.057 4.397 4.340 0.000 0.000 0.249 69 R C 0.073 176.195 176.300 -0.296 0.000 1.563 69 R CA 0.198 56.094 56.100 -0.339 0.000 1.378 69 R CB 0.050 30.180 30.300 -0.284 0.000 1.250 69 R HN 0.203 nan 8.270 nan 0.000 0.580 70 L N -1.795 119.208 121.223 -0.365 0.000 3.521 70 L HA 0.330 4.670 4.340 0.000 0.000 0.323 70 L C 0.835 177.533 176.870 -0.286 0.000 1.268 70 L CA 0.300 54.978 54.840 -0.271 0.000 1.064 70 L CB 0.831 42.756 42.059 -0.224 0.000 1.455 70 L HN 0.078 nan 8.230 nan 0.000 0.622 71 A N -1.225 121.368 122.820 -0.378 0.000 1.975 71 A HA 0.293 4.613 4.320 0.000 0.000 0.197 71 A C 1.760 179.222 177.584 -0.204 0.000 1.537 71 A CA 0.031 51.892 52.037 -0.294 0.000 0.972 71 A CB 0.180 18.910 19.000 -0.448 0.000 1.019 71 A HN 0.065 nan 8.150 nan 0.000 0.488 72 K N -0.316 119.943 120.400 -0.234 0.000 2.243 72 K HA 0.216 4.536 4.320 0.000 0.000 0.201 72 K C -0.175 176.331 176.600 -0.156 0.000 1.051 72 K CA 0.627 56.810 56.287 -0.173 0.000 0.970 72 K CB -0.042 32.348 32.500 -0.183 0.000 0.755 72 K HN 0.335 nan 8.250 nan 0.000 0.465 73 L N 0.208 121.325 121.223 -0.177 0.000 3.048 73 L HA 0.288 4.628 4.340 0.000 0.000 0.234 73 L C 0.388 177.176 176.870 -0.137 0.000 1.318 73 L CA -0.086 54.666 54.840 -0.148 0.000 1.109 73 L CB 0.627 42.594 42.059 -0.152 0.000 1.480 73 L HN 0.079 nan 8.230 nan 0.000 0.495 74 A N -0.606 122.136 122.820 -0.130 0.000 2.399 74 A HA 0.055 4.375 4.320 0.000 0.000 0.218 74 A C 0.544 178.066 177.584 -0.103 0.000 2.864 74 A CA -0.394 51.570 52.037 -0.122 0.000 1.547 74 A CB -0.791 18.138 19.000 -0.118 0.000 0.283 74 A HN 0.342 nan 8.150 nan 0.000 0.542 75 N N -0.108 118.534 118.700 -0.098 0.000 2.513 75 N HA 0.035 4.775 4.740 0.000 0.000 0.300 75 N C -0.395 175.082 175.510 -0.054 0.000 1.359 75 N CA 0.636 53.643 53.050 -0.073 0.000 0.673 75 N CB -0.274 38.173 38.487 -0.066 0.000 0.980 75 N HN 1.826 nan 8.380 nan 0.000 0.515 76 A N 3.507 126.303 122.820 -0.039 0.000 2.590 76 A HA 0.542 4.862 4.320 0.000 0.000 0.296 76 A C -2.912 174.686 177.584 0.024 0.000 1.050 76 A CA -0.958 51.072 52.037 -0.012 0.000 0.697 76 A CB 1.261 20.253 19.000 -0.013 0.000 1.277 76 A HN 0.173 nan 8.150 nan 0.000 0.411 77 P HA 0.320 nan 4.420 nan 0.000 0.262 77 P C -0.975 176.403 177.300 0.129 0.000 1.199 77 P CA 0.662 63.793 63.100 0.051 0.000 0.763 77 P CB -0.049 31.655 31.700 0.006 0.000 0.790 78 F N 5.431 125.355 119.950 -0.043 0.000 2.523 78 F HA 0.772 5.299 4.527 0.000 0.000 0.329 78 F C -0.656 175.138 175.800 -0.011 0.000 1.061 78 F CA -1.295 56.684 58.000 -0.036 0.000 0.967 78 F CB 1.218 40.185 39.000 -0.054 0.000 1.218 78 F HN 0.146 nan 8.300 nan 0.000 0.480 79 I N 3.705 123.782 120.570 -0.821 0.000 2.750 79 I HA 0.240 4.410 4.170 0.000 0.000 0.284 79 I C -1.889 173.878 176.117 -0.584 0.000 1.498 79 I CA -0.416 60.572 61.300 -0.521 0.000 1.078 79 I CB 1.424 39.299 38.000 -0.209 0.000 1.423 79 I HN 0.608 nan 8.210 nan 0.000 0.423 80 K N 6.895 127.070 120.400 -0.375 0.000 2.159 80 K HA 0.886 5.206 4.320 0.000 0.000 0.266 80 K C -1.275 175.307 176.600 -0.031 0.000 0.975 80 K CA -0.667 55.558 56.287 -0.103 0.000 0.865 80 K CB 1.496 34.041 32.500 0.075 0.000 1.087 80 K HN 0.508 nan 8.250 nan 0.000 0.446 81 V N 0.303 120.210 119.914 -0.012 0.000 2.823 81 V HA 0.528 4.648 4.120 0.000 0.000 0.312 81 V C -1.096 174.983 176.094 -0.025 0.000 1.072 81 V CA -0.966 61.324 62.300 -0.017 0.000 0.937 81 V CB 1.659 33.471 31.823 -0.019 0.000 1.013 81 V HN 0.821 nan 8.190 nan 0.000 0.430 82 E N 2.720 122.913 120.200 -0.012 0.000 2.101 82 E HA 0.718 5.068 4.350 0.000 0.000 0.260 82 E C 0.354 176.947 176.600 -0.013 0.000 0.897 82 E CA 0.093 56.486 56.400 -0.012 0.000 0.744 82 E CB 0.976 30.680 29.700 0.006 0.000 1.140 82 E HN 1.251 nan 8.360 nan 0.000 0.419 96 V N 1.512 121.428 119.914 0.003 0.000 2.788 96 V HA 0.057 4.177 4.120 0.000 0.000 0.241 96 V C 1.036 177.137 176.094 0.012 0.000 1.083 96 V CA 1.163 63.464 62.300 0.002 0.000 1.103 96 V CB -0.103 31.718 31.823 -0.004 0.000 0.800 96 V HN 0.687 nan 8.190 nan 0.000 0.476 97 D N 1.318 121.727 120.400 0.014 0.000 2.312 97 D HA -0.103 4.537 4.640 0.000 0.000 0.211 97 D C 2.278 178.590 176.300 0.021 0.000 0.964 97 D CA 1.506 55.519 54.000 0.022 0.000 0.877 97 D CB -0.056 40.757 40.800 0.020 0.000 0.924 97 D HN 0.581 nan 8.370 nan 0.000 0.515 98 S N 0.529 116.238 115.700 0.015 0.000 2.493 98 S HA -0.117 4.353 4.470 0.000 0.000 0.243 98 S C 2.029 176.635 174.600 0.009 0.000 0.991 98 S CA 0.352 58.559 58.200 0.011 0.000 0.957 98 S CB -0.598 62.607 63.200 0.009 0.000 0.756 98 S HN 0.299 nan 8.310 nan 0.000 0.521 99 I N 0.393 120.974 120.570 0.018 0.000 2.546 99 I HA -0.055 4.115 4.170 0.000 0.000 0.255 99 I C 1.984 178.112 176.117 0.019 0.000 1.163 99 I CA 0.690 62.002 61.300 0.021 0.000 1.457 99 I CB -0.237 37.792 38.000 0.048 0.000 1.092 99 I HN 0.312 nan 8.210 nan 0.000 0.434 100 I N 0.351 120.936 120.570 0.025 0.000 2.512 100 I HA -0.096 4.074 4.170 0.000 0.000 0.247 100 I C 2.567 178.679 176.117 -0.008 0.000 1.094 100 I CA 1.006 62.315 61.300 0.014 0.000 1.427 100 I CB -1.015 37.004 38.000 0.031 0.000 1.149 100 I HN 0.194 nan 8.210 nan 0.000 0.438 101 R N 1.062 121.562 120.500 -0.001 0.000 2.170 101 R HA -0.220 4.120 4.340 0.000 0.000 0.242 101 R C 1.241 177.527 176.300 -0.023 0.000 1.145 101 R CA 1.895 57.991 56.100 -0.007 0.000 0.984 101 R CB 0.034 30.340 30.300 0.010 0.000 0.869 101 R HN 0.309 nan 8.270 nan 0.000 0.455 102 D N -0.241 120.147 120.400 -0.020 0.000 2.327 102 D HA -0.066 4.574 4.640 0.000 0.000 0.205 102 D C 1.479 177.756 176.300 -0.039 0.000 0.989 102 D CA 0.254 54.239 54.000 -0.025 0.000 0.873 102 D CB 0.064 40.853 40.800 -0.017 0.000 0.955 102 D HN 0.160 nan 8.370 nan 0.000 0.515 103 L N 0.429 121.626 121.223 -0.043 0.000 2.217 103 L HA -0.006 4.334 4.340 0.000 0.000 0.211 103 L C 1.808 178.642 176.870 -0.060 0.000 1.107 103 L CA 1.489 56.300 54.840 -0.048 0.000 0.783 103 L CB -0.429 41.602 42.059 -0.048 0.000 0.919 103 L HN -0.118 nan 8.230 nan 0.000 0.442 104 T N -1.225 113.276 114.554 -0.089 0.000 2.937 104 T HA -0.066 4.284 4.350 0.000 0.000 0.260 104 T C 1.161 175.750 174.700 -0.186 0.000 1.051 104 T CA 1.205 63.211 62.100 -0.158 0.000 1.141 104 T CB -0.164 68.568 68.868 -0.227 0.000 0.879 104 T HN 0.279 nan 8.240 nan 0.000 0.459 105 D N 0.905 121.228 120.400 -0.127 0.000 2.371 105 D HA 0.034 4.674 4.640 0.000 0.000 0.221 105 D C 1.416 177.695 176.300 -0.035 0.000 0.986 105 D CA 0.435 54.390 54.000 -0.074 0.000 0.899 105 D CB 0.028 40.814 40.800 -0.024 0.000 0.902 105 D HN 0.222 nan 8.370 nan 0.000 0.530 106 S N -1.233 114.446 115.700 -0.036 0.000 2.601 106 S HA 0.506 4.976 4.470 0.000 0.000 0.244 106 S C 1.008 175.603 174.600 -0.009 0.000 1.001 106 S CA 0.069 58.264 58.200 -0.008 0.000 0.984 106 S CB 0.141 63.346 63.200 0.007 0.000 0.842 106 S HN 0.182 nan 8.310 nan 0.000 0.474 107 A N 0.818 123.620 122.820 -0.031 0.000 2.138 107 A HA 0.424 4.744 4.320 0.000 0.000 0.203 107 A C 1.367 178.943 177.584 -0.015 0.000 1.286 107 A CA -0.029 51.992 52.037 -0.027 0.000 0.929 107 A CB 0.004 18.974 19.000 -0.049 0.000 0.975 107 A HN 0.512 nan 8.150 nan 0.000 0.480 108 M N 0.373 119.966 119.600 -0.011 0.000 2.639 108 M HA 0.212 4.692 4.480 0.000 0.000 0.220 108 M C 0.121 176.436 176.300 0.024 0.000 1.155 108 M CA 0.756 56.071 55.300 0.026 0.000 1.003 108 M CB -0.891 31.756 32.600 0.079 0.000 1.725 108 M HN 0.241 nan 8.290 nan 0.000 0.489 109 K N -0.378 120.029 120.400 0.011 0.000 2.676 109 K HA 0.399 4.719 4.320 0.000 0.000 0.205 109 K C 0.796 177.398 176.600 0.003 0.000 1.084 109 K CA -0.012 56.281 56.287 0.010 0.000 1.057 109 K CB 1.371 33.878 32.500 0.011 0.000 0.791 109 K HN 0.229 nan 8.250 nan 0.000 0.484 110 L N -1.502 119.722 121.223 0.001 0.000 3.188 110 L HA 0.042 4.382 4.340 0.000 0.000 0.327 110 L C 1.194 178.061 176.870 -0.004 0.000 1.009 110 L CA 0.184 55.021 54.840 -0.005 0.000 1.373 110 L CB 0.742 42.796 42.059 -0.009 0.000 2.331 110 L HN -0.111 nan 8.230 nan 0.000 0.594 111 V N 0.030 119.944 119.914 0.001 0.000 2.725 111 V HA -0.019 4.101 4.120 0.000 0.000 0.247 111 V C 2.076 178.175 176.094 0.009 0.000 1.058 111 V CA 1.435 63.738 62.300 0.004 0.000 1.080 111 V CB -0.078 31.750 31.823 0.008 0.000 0.713 111 V HN 0.313 nan 8.190 nan 0.000 0.465 112 R N -0.555 119.953 120.500 0.014 0.000 2.334 112 R HA 0.103 4.443 4.340 0.000 0.000 0.212 112 R C 1.805 178.111 176.300 0.010 0.000 0.897 112 R CA 0.205 56.315 56.100 0.016 0.000 1.056 112 R CB 0.282 30.599 30.300 0.027 0.000 1.046 112 R HN 0.391 nan 8.270 nan 0.000 0.513 113 Q N -0.482 119.321 119.800 0.006 0.000 2.356 113 Q HA 0.049 4.389 4.340 0.000 0.000 0.205 113 Q C 0.970 176.968 176.000 -0.003 0.000 0.901 113 Q CA 0.305 56.108 55.803 0.001 0.000 0.938 113 Q CB 1.165 29.903 28.738 -0.000 0.000 1.081 113 Q HN 0.285 nan 8.270 nan 0.000 0.517 114 Q N 0.114 119.912 119.800 -0.004 0.000 2.281 114 Q HA 0.000 4.340 4.340 0.000 0.000 0.215 114 Q C 0.465 176.462 176.000 -0.005 0.000 0.867 114 Q CA 0.387 56.186 55.803 -0.007 0.000 0.940 114 Q CB 0.898 29.629 28.738 -0.011 0.000 1.111 114 Q HN 0.134 nan 8.270 nan 0.000 0.513 115 E N -0.238 119.961 120.200 -0.001 0.000 2.501 115 E HA 0.085 4.435 4.350 0.000 0.000 0.201 115 E C 0.932 177.532 176.600 0.001 0.000 1.016 115 E CA 0.009 56.409 56.400 0.001 0.000 0.920 115 E CB 0.271 29.973 29.700 0.004 0.000 1.023 115 E HN 0.126 nan 8.360 nan 0.000 0.474 116 I N -0.400 120.169 120.570 -0.000 0.000 3.427 116 I HA 0.243 4.413 4.170 0.000 0.000 0.288 116 I C 1.508 177.624 176.117 -0.002 0.000 1.249 116 I CA 0.494 61.793 61.300 -0.000 0.000 1.421 116 I CB 0.353 38.353 38.000 -0.000 0.000 1.086 116 I HN 0.144 nan 8.210 nan 0.000 0.448 117 A N -0.816 122.002 122.820 -0.004 0.000 2.252 117 A HA 0.239 4.559 4.320 0.000 0.000 0.213 117 A C 1.361 178.942 177.584 -0.005 0.000 1.188 117 A CA 0.214 52.248 52.037 -0.006 0.000 0.863 117 A CB 0.106 19.101 19.000 -0.008 0.000 0.893 117 A HN 0.120 nan 8.150 nan 0.000 0.495 118 K N 0.074 120.472 120.400 -0.004 0.000 2.619 118 K HA 0.298 4.618 4.320 0.000 0.000 0.201 118 K C -0.589 176.010 176.600 -0.002 0.000 1.090 118 K CA 0.007 56.291 56.287 -0.004 0.000 1.063 118 K CB 0.006 32.504 32.500 -0.005 0.000 0.810 118 K HN 0.615 nan 8.250 nan 0.000 0.506 228 D N 0.866 121.265 120.400 -0.001 0.000 2.394 228 D HA -0.025 4.615 4.640 0.000 0.000 0.226 228 D C 1.050 177.349 176.300 -0.001 0.000 0.990 228 D CA 1.546 55.545 54.000 -0.001 0.000 0.902 228 D CB 0.221 41.020 40.800 -0.001 0.000 1.038 228 D HN 0.645 nan 8.370 nan 0.000 0.499 229 D N -0.302 120.097 120.400 -0.001 0.000 2.347 229 D HA -0.073 4.567 4.640 0.000 0.000 0.215 229 D C 1.652 177.951 176.300 -0.001 0.000 0.976 229 D CA 0.579 54.578 54.000 -0.001 0.000 0.884 229 D CB 0.118 40.917 40.800 -0.002 0.000 0.915 229 D HN 0.042 nan 8.370 nan 0.000 0.526 230 E N 0.368 120.568 120.200 -0.001 0.000 2.099 230 E HA 0.273 4.623 4.350 0.000 0.000 0.191 230 E C 1.998 178.598 176.600 -0.000 0.000 0.962 230 E CA 1.059 57.458 56.400 -0.001 0.000 0.826 230 E CB -0.315 29.384 29.700 -0.001 0.000 0.788 230 E HN 0.260 nan 8.360 nan 0.000 0.461 231 A N 0.030 122.849 122.820 -0.000 0.000 2.167 231 A HA 0.253 4.573 4.320 0.000 0.000 0.214 231 A C 1.989 179.573 177.584 -0.000 0.000 1.151 231 A CA 1.281 53.318 52.037 -0.000 0.000 0.735 231 A CB -0.297 18.703 19.000 -0.000 0.000 0.802 231 A HN 0.274 nan 8.150 nan 0.000 0.467 232 A N 0.276 123.095 122.820 -0.001 0.000 1.881 232 A HA 0.085 4.405 4.320 0.000 0.000 0.210 232 A C 1.891 179.475 177.584 -0.001 0.000 1.239 232 A CA 1.069 53.105 52.037 -0.001 0.000 0.629 232 A CB -0.352 18.647 19.000 -0.001 0.000 0.906 232 A HN 0.363 nan 8.150 nan 0.000 0.460 233 K N 0.018 120.418 120.400 -0.001 0.000 2.366 233 K HA -0.071 4.249 4.320 0.000 0.000 0.202 233 K C 0.533 177.133 176.600 -0.000 0.000 1.045 233 K CA 0.190 56.477 56.287 -0.001 0.000 0.934 233 K CB -0.500 32.000 32.500 -0.001 0.000 0.746 233 K HN 0.404 nan 8.250 nan 0.000 0.470 234 L N 2.596 123.819 121.223 0.000 0.000 2.615 234 L HA 0.003 4.343 4.340 0.000 0.000 0.271 234 L C -0.472 176.399 176.870 0.001 0.000 1.183 234 L CA 1.089 55.929 54.840 0.001 0.000 0.933 234 L CB -0.118 41.941 42.059 0.001 0.000 1.199 234 L HN -0.003 nan 8.230 nan 0.000 0.487 235 I N 4.598 125.169 120.570 0.002 0.000 2.994 235 I HA 0.362 4.532 4.170 0.000 0.000 0.306 235 I C -0.086 176.033 176.117 0.003 0.000 1.195 235 I CA -0.821 60.480 61.300 0.001 0.000 1.001 235 I CB 1.935 39.936 38.000 0.001 0.000 1.244 235 I HN 0.705 nan 8.210 nan 0.000 0.437 236 N N 2.526 121.227 118.700 0.003 0.000 3.885 236 N HA -0.084 4.656 4.740 0.000 0.000 0.267 236 N C -2.625 172.888 175.510 0.006 0.000 1.004 236 N CA -0.212 52.841 53.050 0.005 0.000 0.677 236 N CB -0.494 37.998 38.487 0.008 0.000 1.319 236 N HN 0.395 nan 8.380 nan 0.000 0.613 237 P HA 0.006 nan 4.420 nan 0.000 0.209 237 P C 0.531 177.829 177.300 -0.003 0.000 1.185 237 P CA 0.666 63.764 63.100 -0.004 0.000 0.902 237 P CB 0.222 31.916 31.700 -0.010 0.000 0.750 238 E N -0.515 119.682 120.200 -0.004 0.000 2.515 238 E HA -0.165 4.185 4.350 0.000 0.000 0.201 238 E C 1.426 178.030 176.600 0.007 0.000 1.071 238 E CA 0.522 56.921 56.400 -0.002 0.000 0.880 238 E CB -0.059 29.639 29.700 -0.003 0.000 0.828 238 E HN 0.249 nan 8.360 nan 0.000 0.540 239 E N 0.169 120.374 120.200 0.009 0.000 2.244 239 E HA -0.002 4.348 4.350 0.000 0.000 0.196 239 E C 1.301 177.914 176.600 0.020 0.000 0.939 239 E CA 0.116 56.523 56.400 0.013 0.000 0.884 239 E CB 0.147 29.853 29.700 0.010 0.000 0.850 239 E HN 0.091 nan 8.360 nan 0.000 0.481 240 L N 0.518 121.755 121.223 0.023 0.000 2.612 240 L HA 0.230 4.570 4.340 0.000 0.000 0.230 240 L C 1.062 177.966 176.870 0.057 0.000 1.140 240 L CA 0.923 55.784 54.840 0.034 0.000 0.896 240 L CB 0.076 42.154 42.059 0.031 0.000 1.065 240 L HN -0.037 nan 8.230 nan 0.000 0.447 241 K N -1.592 118.838 120.400 0.050 0.000 2.348 241 K HA 0.092 4.412 4.320 0.000 0.000 0.194 241 K C 1.306 177.950 176.600 0.074 0.000 1.052 241 K CA 0.186 56.517 56.287 0.073 0.000 1.004 241 K CB 0.607 33.118 32.500 0.018 0.000 0.873 241 K HN 0.117 nan 8.250 nan 0.000 0.523 242 Q N 0.423 120.251 119.800 0.048 0.000 2.217 242 Q HA 0.104 4.444 4.340 0.000 0.000 0.217 242 Q C 0.962 176.983 176.000 0.035 0.000 0.844 242 Q CA 0.689 56.516 55.803 0.041 0.000 0.957 242 Q CB 0.747 29.502 28.738 0.028 0.000 1.127 242 Q HN -0.147 nan 8.270 nan 0.000 0.503 243 K N -1.488 118.934 120.400 0.035 0.000 2.440 243 K HA 0.451 4.771 4.320 0.000 0.000 0.207 243 K C 0.863 177.480 176.600 0.028 0.000 1.112 243 K CA 0.729 57.033 56.287 0.028 0.000 1.036 243 K CB 0.516 33.029 32.500 0.022 0.000 0.935 243 K HN 0.099 nan 8.250 nan 0.000 0.564 244 A N 0.199 123.042 122.820 0.038 0.000 2.238 244 A HA 0.229 4.549 4.320 0.000 0.000 0.210 244 A C 1.489 179.084 177.584 0.019 0.000 1.179 244 A CA 0.283 52.340 52.037 0.032 0.000 0.827 244 A CB -0.353 18.679 19.000 0.053 0.000 0.856 244 A HN 0.239 nan 8.150 nan 0.000 0.488 245 I N -0.600 119.986 120.570 0.027 0.000 3.030 245 I HA -0.068 4.102 4.170 0.000 0.000 0.270 245 I C 0.669 176.797 176.117 0.019 0.000 1.211 245 I CA 0.646 61.957 61.300 0.018 0.000 1.479 245 I CB -0.074 37.945 38.000 0.033 0.000 1.105 245 I HN 0.128 nan 8.210 nan 0.000 0.447 246 D N 1.281 121.694 120.400 0.022 0.000 2.352 246 D HA 0.026 4.666 4.640 0.000 0.000 0.232 246 D C 1.455 177.765 176.300 0.016 0.000 1.055 246 D CA 0.326 54.339 54.000 0.022 0.000 0.891 246 D CB 0.262 41.074 40.800 0.020 0.000 0.897 246 D HN 0.278 nan 8.370 nan 0.000 0.529 247 A N -0.711 122.115 122.820 0.010 0.000 2.469 247 A HA 0.294 4.614 4.320 0.000 0.000 0.245 247 A C 1.491 179.074 177.584 -0.002 0.000 1.221 247 A CA -0.071 51.968 52.037 0.003 0.000 0.946 247 A CB 0.687 19.686 19.000 -0.001 0.000 1.049 247 A HN 0.143 nan 8.150 nan 0.000 0.529 248 V N -1.162 118.752 119.914 -0.000 0.000 3.054 248 V HA -0.014 4.106 4.120 0.000 0.000 0.227 248 V C 1.930 178.028 176.094 0.007 0.000 1.252 248 V CA 0.924 63.219 62.300 -0.008 0.000 1.279 248 V CB -0.526 31.283 31.823 -0.022 0.000 1.118 248 V HN 0.472 nan 8.190 nan 0.000 0.504 249 E N 0.199 120.414 120.200 0.026 0.000 2.208 249 E HA -0.367 3.983 4.350 0.000 0.000 0.202 249 E C 1.984 178.637 176.600 0.088 0.000 1.014 249 E CA 2.220 58.656 56.400 0.059 0.000 0.819 249 E CB 0.078 29.822 29.700 0.074 0.000 0.735 249 E HN 0.499 nan 8.360 nan 0.000 0.469 250 Q N 0.141 119.975 119.800 0.056 0.000 2.514 250 Q HA 0.075 4.415 4.340 0.000 0.000 0.208 250 Q C -0.001 176.018 176.000 0.031 0.000 0.938 250 Q CA 0.464 56.298 55.803 0.052 0.000 0.892 250 Q CB 0.622 29.374 28.738 0.022 0.000 1.050 250 Q HN -0.010 nan 8.270 nan 0.000 0.595 251 N N 1.401 120.111 118.700 0.016 0.000 2.663 251 N HA 0.396 5.136 4.740 0.000 0.000 0.250 251 N C -0.966 174.540 175.510 -0.007 0.000 1.129 251 N CA 0.453 53.506 53.050 0.004 0.000 0.995 251 N CB 0.836 39.322 38.487 -0.001 0.000 1.324 251 N HN 0.303 nan 8.380 nan 0.000 0.512 252 G N 1.196 109.983 108.800 -0.022 0.000 2.741 252 G HA2 0.588 4.548 3.960 0.000 0.000 0.293 252 G HA3 0.588 4.548 3.960 0.000 0.000 0.293 252 G C -0.767 174.088 174.900 -0.076 0.000 1.457 252 G CA -0.441 44.629 45.100 -0.049 0.000 1.098 252 G HN 0.339 nan 8.290 nan 0.000 0.536 253 I N 2.469 123.033 120.570 -0.009 0.000 2.410 253 I HA 0.311 4.481 4.170 0.000 0.000 0.286 253 I C -0.445 175.681 176.117 0.015 0.000 1.009 253 I CA -1.003 60.326 61.300 0.049 0.000 1.111 253 I CB 2.146 40.291 38.000 0.241 0.000 1.262 253 I HN 0.110 nan 8.210 nan 0.000 0.443 254 V N 6.244 126.111 119.914 -0.078 0.000 2.435 254 V HA 0.395 4.515 4.120 0.000 0.000 0.290 254 V C -0.663 175.543 176.094 0.187 0.000 1.030 254 V CA -0.682 61.610 62.300 -0.013 0.000 0.881 254 V CB 1.787 33.639 31.823 0.048 0.000 0.983 254 V HN 0.426 nan 8.190 nan 0.000 0.445 255 F N 5.575 125.452 119.950 -0.122 0.000 2.449 255 F HA 0.654 5.181 4.527 0.000 0.000 0.342 255 F C -0.208 175.578 175.800 -0.024 0.000 1.127 255 F CA -1.144 56.832 58.000 -0.040 0.000 0.975 255 F CB 1.336 40.282 39.000 -0.090 0.000 1.146 255 F HN 0.354 nan 8.300 nan 0.000 0.444 256 I N 5.386 125.725 120.570 -0.385 0.000 2.412 256 I HA 0.161 4.331 4.170 0.000 0.000 0.279 256 I C -0.485 175.321 176.117 -0.518 0.000 1.063 256 I CA -0.643 60.468 61.300 -0.316 0.000 1.193 256 I CB 0.637 38.539 38.000 -0.163 0.000 1.370 256 I HN 0.464 nan 8.210 nan 0.000 0.479 257 D N 6.166 126.300 120.400 -0.443 0.000 2.362 257 D HA 0.027 4.667 4.640 0.000 0.000 0.242 257 D C 0.144 176.353 176.300 -0.152 0.000 1.132 257 D CA 0.459 54.264 54.000 -0.325 0.000 0.907 257 D CB 0.778 41.530 40.800 -0.080 0.000 1.195 257 D HN 0.359 nan 8.370 nan 0.000 0.429 258 E N 1.825 121.968 120.200 -0.096 0.000 2.446 258 E HA -0.247 4.103 4.350 0.000 0.000 0.162 258 E C 0.461 177.058 176.600 -0.005 0.000 1.797 258 E CA 0.216 56.606 56.400 -0.018 0.000 0.619 258 E CB -0.976 28.730 29.700 0.009 0.000 1.050 258 E HN 0.577 nan 8.360 nan 0.000 0.321 259 I N 1.349 121.932 120.570 0.020 0.000 2.731 259 I HA -0.160 4.010 4.170 0.000 0.000 0.260 259 I C 1.938 178.150 176.117 0.158 0.000 1.138 259 I CA 0.717 62.052 61.300 0.058 0.000 1.461 259 I CB 0.140 38.161 38.000 0.036 0.000 1.128 259 I HN 0.305 nan 8.210 nan 0.000 0.438 260 D N 1.341 121.947 120.400 0.343 0.000 2.191 260 D HA -0.299 4.341 4.640 0.000 0.000 0.195 260 D C 1.360 177.681 176.300 0.035 0.000 1.003 260 D CA 1.151 55.285 54.000 0.223 0.000 0.867 260 D CB -0.736 40.224 40.800 0.267 0.000 0.926 260 D HN 0.308 nan 8.370 nan 0.000 0.450 261 K N 0.844 121.274 120.400 0.050 0.000 2.589 261 K HA -0.079 4.241 4.320 0.000 0.000 0.195 261 K C 1.882 178.480 176.600 -0.003 0.000 1.042 261 K CA 0.435 56.730 56.287 0.013 0.000 0.940 261 K CB -0.358 32.152 32.500 0.017 0.000 0.776 261 K HN 0.628 nan 8.250 nan 0.000 0.487 262 I N -3.300 117.269 120.570 -0.002 0.000 3.833 262 I HA 0.196 4.366 4.170 0.000 0.000 0.328 262 I C -0.325 175.774 176.117 -0.030 0.000 1.554 262 I CA -0.714 60.577 61.300 -0.014 0.000 1.116 262 I CB 0.145 38.139 38.000 -0.009 0.000 1.182 262 I HN -0.248 nan 8.210 nan 0.000 0.459 263 C N 2.259 121.526 119.300 -0.056 0.000 2.365 263 C HA 0.425 4.885 4.460 0.000 0.000 0.349 263 C C 0.575 175.519 174.990 -0.077 0.000 1.191 263 C CA -0.810 58.157 59.018 -0.086 0.000 2.114 263 C CB 1.339 28.976 27.740 -0.173 0.000 2.367 263 C HN 0.529 nan 8.230 nan 0.000 0.530 264 K N 2.395 122.753 120.400 -0.070 0.000 2.484 264 K HA 0.241 4.561 4.320 0.000 0.000 0.280 264 K C -0.177 176.384 176.600 -0.066 0.000 1.013 264 K CA 0.344 56.596 56.287 -0.057 0.000 1.029 264 K CB 0.236 32.706 32.500 -0.049 0.000 0.902 264 K HN 0.757 nan 8.250 nan 0.000 0.481 270 G N 0.462 109.252 108.800 -0.016 0.000 2.784 270 G HA2 0.446 4.406 3.960 0.000 0.000 0.208 270 G HA3 0.446 4.406 3.960 0.000 0.000 0.208 270 G C 1.091 175.984 174.900 -0.012 0.000 1.120 270 G CA 0.487 45.578 45.100 -0.014 0.000 0.774 270 G HN 0.774 nan 8.290 nan 0.000 0.528 271 A N 0.925 123.738 122.820 -0.011 0.000 2.275 271 A HA 0.403 4.723 4.320 0.000 0.000 0.212 271 A C 0.460 178.038 177.584 -0.009 0.000 1.201 271 A CA 0.929 52.960 52.037 -0.009 0.000 0.843 271 A CB 0.003 18.998 19.000 -0.008 0.000 0.873 271 A HN 0.369 nan 8.150 nan 0.000 0.492 272 D N -2.066 118.328 120.400 -0.011 0.000 2.823 272 D HA 0.268 4.908 4.640 0.000 0.000 0.255 272 D C -0.037 176.255 176.300 -0.014 0.000 1.257 272 D CA -0.411 53.582 54.000 -0.011 0.000 0.803 272 D CB -0.067 40.726 40.800 -0.011 0.000 1.384 272 D HN -0.145 nan 8.370 nan 0.000 0.541 273 V N 0.672 120.577 119.914 -0.014 0.000 3.444 273 V HA -0.133 3.987 4.120 0.000 0.000 0.271 273 V C 2.141 178.226 176.094 -0.016 0.000 1.188 273 V CA 1.502 63.793 62.300 -0.016 0.000 1.168 273 V CB -0.817 30.997 31.823 -0.014 0.000 0.810 273 V HN 0.661 nan 8.190 nan 0.000 0.500 274 S N 0.381 116.073 115.700 -0.014 0.000 2.507 274 S HA -0.110 4.360 4.470 0.000 0.000 0.235 274 S C 1.885 176.476 174.600 -0.015 0.000 0.988 274 S CA 0.625 58.817 58.200 -0.013 0.000 0.944 274 S CB -0.383 62.810 63.200 -0.011 0.000 0.762 274 S HN 0.626 nan 8.310 nan 0.000 0.526 275 R N 0.871 121.361 120.500 -0.017 0.000 2.189 275 R HA 0.132 4.472 4.340 0.000 0.000 0.218 275 R C 2.187 178.473 176.300 -0.022 0.000 1.074 275 R CA 1.169 57.258 56.100 -0.019 0.000 0.991 275 R CB -0.104 30.183 30.300 -0.022 0.000 0.883 275 R HN 0.609 nan 8.270 nan 0.000 0.457 276 E N -0.333 119.854 120.200 -0.022 0.000 2.472 276 E HA 0.004 4.354 4.350 0.000 0.000 0.196 276 E C 1.588 178.174 176.600 -0.023 0.000 1.033 276 E CA 0.153 56.538 56.400 -0.024 0.000 0.886 276 E CB 0.373 30.059 29.700 -0.024 0.000 0.944 276 E HN 0.360 nan 8.360 nan 0.000 0.492 277 G N 0.477 109.265 108.800 -0.020 0.000 2.395 277 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 277 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 277 G C 1.543 176.430 174.900 -0.022 0.000 1.177 277 G CA 0.419 45.508 45.100 -0.019 0.000 0.794 277 G HN 0.150 nan 8.290 nan 0.000 0.532 278 V N 0.709 120.610 119.914 -0.021 0.000 2.261 278 V HA -0.244 3.876 4.120 0.000 0.000 0.246 278 V C 2.742 178.816 176.094 -0.033 0.000 1.047 278 V CA 2.269 64.555 62.300 -0.024 0.000 1.015 278 V CB -0.540 31.270 31.823 -0.021 0.000 0.642 278 V HN 0.468 nan 8.190 nan 0.000 0.446 279 Q N -0.848 118.932 119.800 -0.032 0.000 2.443 279 Q HA -0.260 4.080 4.340 0.000 0.000 0.213 279 Q C 2.207 178.179 176.000 -0.046 0.000 0.982 279 Q CA 1.424 57.203 55.803 -0.040 0.000 0.894 279 Q CB 0.097 28.817 28.738 -0.030 0.000 0.947 279 Q HN 0.404 nan 8.270 nan 0.000 0.480 280 R N 0.001 120.478 120.500 -0.038 0.000 2.103 280 R HA 0.014 4.354 4.340 0.000 0.000 0.212 280 R C 1.222 177.498 176.300 -0.039 0.000 1.107 280 R CA 1.250 57.328 56.100 -0.037 0.000 1.025 280 R CB 0.184 30.467 30.300 -0.027 0.000 0.929 280 R HN 0.232 nan 8.270 nan 0.000 0.456 281 D N 0.005 120.385 120.400 -0.033 0.000 2.348 281 D HA -0.088 4.552 4.640 0.000 0.000 0.216 281 D C 0.770 177.046 176.300 -0.040 0.000 0.970 281 D CA 0.637 54.619 54.000 -0.029 0.000 0.889 281 D CB 0.293 41.081 40.800 -0.021 0.000 0.912 281 D HN 0.105 nan 8.370 nan 0.000 0.524 282 L N 0.456 121.644 121.223 -0.058 0.000 2.628 282 L HA 0.091 4.431 4.340 0.000 0.000 0.229 282 L C 1.576 178.365 176.870 -0.135 0.000 1.137 282 L CA 0.227 55.013 54.840 -0.090 0.000 0.909 282 L CB 0.216 42.216 42.059 -0.098 0.000 1.137 282 L HN -0.082 nan 8.230 nan 0.000 0.470 283 L N 0.279 121.442 121.223 -0.099 0.000 2.102 283 L HA 0.111 4.451 4.340 0.000 0.000 0.202 283 L C -0.645 176.170 176.870 -0.093 0.000 1.076 283 L CA 1.548 56.325 54.840 -0.106 0.000 0.761 283 L CB -1.192 40.826 42.059 -0.069 0.000 0.921 283 L HN 0.084 nan 8.230 nan 0.000 0.444 284 P HA -0.169 nan 4.420 nan 0.000 0.218 284 P C 1.668 178.957 177.300 -0.018 0.000 1.146 284 P CA 1.293 64.375 63.100 -0.030 0.000 0.813 284 P CB 0.053 31.744 31.700 -0.016 0.000 0.778 285 L N -1.102 120.099 121.223 -0.038 0.000 2.095 285 L HA -0.093 4.247 4.340 0.000 0.000 0.204 285 L C 2.354 179.228 176.870 0.007 0.000 1.080 285 L CA 1.508 56.369 54.840 0.035 0.000 0.759 285 L CB -1.608 40.478 42.059 0.045 0.000 0.914 285 L HN -0.064 nan 8.230 nan 0.000 0.439 286 V N -4.490 115.214 119.914 -0.350 0.000 3.041 286 V HA -0.049 4.071 4.120 0.000 0.000 0.260 286 V C 1.970 178.031 176.094 -0.056 0.000 1.105 286 V CA 0.903 62.938 62.300 -0.442 0.000 1.125 286 V CB -0.484 30.967 31.823 -0.621 0.000 0.730 286 V HN 0.430 nan 8.190 nan 0.000 0.479 287 E N 1.667 121.838 120.200 -0.048 0.000 2.022 287 E HA 0.397 4.747 4.350 0.000 0.000 0.190 287 E C 1.162 177.767 176.600 0.009 0.000 0.973 287 E CA 0.978 57.369 56.400 -0.015 0.000 0.816 287 E CB 0.079 29.763 29.700 -0.027 0.000 0.781 287 E HN 0.724 nan 8.360 nan 0.000 0.456 288 G N 0.697 109.505 108.800 0.014 0.000 2.151 288 G HA2 0.170 4.130 3.960 0.000 0.000 0.183 288 G HA3 0.170 4.130 3.960 0.000 0.000 0.183 288 G C -1.002 173.902 174.900 0.006 0.000 1.472 288 G CA -0.065 45.039 45.100 0.006 0.000 1.060 288 G HN 0.168 nan 8.290 nan 0.000 0.641 289 S N -0.154 115.557 115.700 0.020 0.000 2.840 289 S HA 0.909 5.379 4.470 0.000 0.000 0.307 289 S C -0.477 174.137 174.600 0.023 0.000 1.180 289 S CA -0.020 58.191 58.200 0.019 0.000 0.846 289 S CB 1.859 65.071 63.200 0.020 0.000 1.233 289 S HN 0.932 nan 8.310 nan 0.000 0.548 290 T N 1.842 116.410 114.554 0.023 0.000 2.934 290 T HA 0.483 4.833 4.350 0.000 0.000 0.328 290 T C -0.887 173.829 174.700 0.026 0.000 1.068 290 T CA -0.342 61.773 62.100 0.025 0.000 1.018 290 T CB 0.840 69.722 68.868 0.023 0.000 1.009 290 T HN 0.419 nan 8.240 nan 0.000 0.471 291 V N 3.624 123.556 119.914 0.029 0.000 2.583 291 V HA 0.383 4.503 4.120 0.000 0.000 0.287 291 V C 0.810 176.922 176.094 0.029 0.000 1.051 291 V CA -0.752 61.565 62.300 0.029 0.000 1.010 291 V CB 1.342 33.183 31.823 0.030 0.000 0.988 291 V HN 0.981 nan 8.190 nan 0.000 0.478 292 S N 2.514 118.231 115.700 0.029 0.000 2.464 292 S HA 0.406 4.876 4.470 0.000 0.000 0.313 292 S C 0.168 174.793 174.600 0.042 0.000 1.078 292 S CA -0.554 57.667 58.200 0.034 0.000 1.096 292 S CB 0.300 63.517 63.200 0.029 0.000 1.032 292 S HN 0.922 nan 8.310 nan 0.000 0.498 293 T N -0.500 114.086 114.554 0.054 0.000 2.824 293 T HA 0.387 4.737 4.350 0.000 0.000 0.277 293 T C 0.646 175.421 174.700 0.125 0.000 0.975 293 T CA -1.070 61.076 62.100 0.076 0.000 0.966 293 T CB 0.579 69.479 68.868 0.053 0.000 1.054 293 T HN 0.687 nan 8.240 nan 0.000 0.533 294 K N -0.318 120.201 120.400 0.199 0.000 2.790 294 K HA 0.145 4.465 4.320 0.000 0.000 0.229 294 K C -0.084 176.615 176.600 0.164 0.000 1.040 294 K CA 0.195 56.584 56.287 0.170 0.000 1.211 294 K CB -0.376 32.202 32.500 0.129 0.000 1.002 294 K HN 0.676 nan 8.250 nan 0.000 0.479 295 H N -0.830 118.245 119.070 0.010 0.000 3.794 295 H HA 0.292 4.848 4.556 0.000 0.000 0.258 295 H C 0.495 175.829 175.328 0.010 0.000 1.120 295 H CA 0.263 56.317 56.048 0.010 0.000 1.166 295 H CB 1.860 31.628 29.762 0.010 0.000 1.517 295 H HN 0.479 nan 8.280 nan 0.000 0.615 296 G N 0.082 108.961 108.800 0.132 0.000 2.346 296 G HA2 0.083 4.043 3.960 0.000 0.000 0.294 296 G HA3 0.083 4.043 3.960 0.000 0.000 0.294 296 G C -1.372 173.566 174.900 0.064 0.000 1.294 296 G CA -0.972 44.173 45.100 0.076 0.000 0.962 296 G HN -0.031 nan 8.290 nan 0.000 0.508 297 M N 0.892 120.520 119.600 0.047 0.000 2.146 297 M HA 0.506 4.986 4.480 0.000 0.000 0.352 297 M C 0.255 176.578 176.300 0.039 0.000 1.343 297 M CA -0.707 54.616 55.300 0.039 0.000 1.115 297 M CB 0.361 32.980 32.600 0.032 0.000 1.657 297 M HN 0.831 nan 8.290 nan 0.000 0.471 298 V N 5.150 125.085 119.914 0.035 0.000 2.384 298 V HA 0.395 4.515 4.120 0.000 0.000 0.287 298 V C 0.027 176.140 176.094 0.032 0.000 1.020 298 V CA -0.736 61.583 62.300 0.031 0.000 0.850 298 V CB 1.484 33.318 31.823 0.018 0.000 0.987 298 V HN 0.928 nan 8.190 nan 0.000 0.436 299 K N 3.342 123.765 120.400 0.039 0.000 2.138 299 K HA 0.395 4.715 4.320 0.000 0.000 0.251 299 K C 0.963 177.581 176.600 0.031 0.000 1.015 299 K CA 0.525 56.834 56.287 0.036 0.000 0.917 299 K CB 1.321 33.850 32.500 0.049 0.000 1.021 299 K HN 0.910 nan 8.250 nan 0.000 0.485 300 T N -2.410 112.155 114.554 0.018 0.000 3.010 300 T HA 0.049 4.399 4.350 0.000 0.000 0.252 300 T C 0.960 175.656 174.700 -0.006 0.000 0.963 300 T CA 0.236 62.355 62.100 0.031 0.000 0.952 300 T CB -0.234 68.693 68.868 0.097 0.000 1.182 300 T HN 0.615 nan 8.240 nan 0.000 0.495 301 D N 1.927 122.270 120.400 -0.094 0.000 2.345 301 D HA -0.229 4.411 4.640 0.000 0.000 0.190 301 D C 1.442 177.587 176.300 -0.259 0.000 1.024 301 D CA 1.951 55.811 54.000 -0.233 0.000 0.893 301 D CB -0.278 40.240 40.800 -0.470 0.000 0.907 301 D HN 0.584 nan 8.370 nan 0.000 0.452 302 H N -0.796 118.303 119.070 0.049 0.000 2.551 302 H HA 0.238 4.794 4.556 0.000 0.000 0.271 302 H C 1.020 176.340 175.328 -0.013 0.000 0.984 302 H CA -0.130 55.936 56.048 0.030 0.000 1.164 302 H CB 0.056 29.837 29.762 0.032 0.000 1.437 302 H HN 0.224 nan 8.280 nan 0.000 0.550 303 I N 1.037 121.608 120.570 0.002 0.000 3.473 303 I HA -0.066 4.104 4.170 0.000 0.000 0.251 303 I C 0.522 176.506 176.117 -0.223 0.000 1.240 303 I CA 0.010 61.208 61.300 -0.169 0.000 1.030 303 I CB 0.676 38.441 38.000 -0.392 0.000 1.541 303 I HN 0.008 nan 8.210 nan 0.000 0.805 304 L N 2.568 123.577 121.223 -0.356 0.000 2.404 304 L HA 0.492 4.832 4.340 0.000 0.000 0.272 304 L C -1.497 175.196 176.870 -0.294 0.000 0.980 304 L CA -0.214 54.506 54.840 -0.199 0.000 0.836 304 L CB 1.255 43.288 42.059 -0.044 0.000 1.238 304 L HN 0.380 nan 8.230 nan 0.000 0.408 305 F N 5.429 125.425 119.950 0.077 0.000 2.450 305 F HA 0.589 5.117 4.527 0.000 0.000 0.332 305 F C 0.389 176.248 175.800 0.099 0.000 1.093 305 F CA -0.610 57.436 58.000 0.077 0.000 1.003 305 F CB 1.868 40.889 39.000 0.035 0.000 1.151 305 F HN 0.222 nan 8.300 nan 0.000 0.474 306 I N 2.780 123.551 120.570 0.335 0.000 2.497 306 I HA 0.489 4.659 4.170 0.000 0.000 0.284 306 I C -0.829 175.344 176.117 0.093 0.000 1.060 306 I CA -0.709 60.765 61.300 0.290 0.000 1.071 306 I CB 1.665 39.957 38.000 0.487 0.000 1.216 306 I HN 0.679 nan 8.210 nan 0.000 0.442 307 A N 4.716 127.512 122.820 -0.041 0.000 2.288 307 A HA 0.751 5.071 4.320 0.000 0.000 0.320 307 A C 0.057 177.479 177.584 -0.271 0.000 1.217 307 A CA -0.454 51.446 52.037 -0.228 0.000 0.840 307 A CB 1.012 19.929 19.000 -0.139 0.000 1.179 307 A HN 0.702 nan 8.150 nan 0.000 0.504 308 S N 1.616 117.062 115.700 -0.423 0.000 2.617 308 S HA 0.890 5.360 4.470 0.000 0.000 0.283 308 S C 0.034 174.496 174.600 -0.230 0.000 1.189 308 S CA -0.060 57.980 58.200 -0.268 0.000 1.036 308 S CB 1.645 64.718 63.200 -0.213 0.000 1.014 308 S HN 1.994 nan 8.310 nan 0.000 0.522 309 G N -0.494 108.175 108.800 -0.218 0.000 2.733 309 G HA2 0.616 4.576 3.960 0.000 0.000 0.297 309 G HA3 0.616 4.576 3.960 0.000 0.000 0.297 309 G C 0.150 175.002 174.900 -0.079 0.000 1.452 309 G CA -0.253 44.748 45.100 -0.165 0.000 0.940 309 G HN 1.052 nan 8.290 nan 0.000 0.547 310 A N 1.252 124.135 122.820 0.106 0.000 1.970 310 A HA 0.460 4.780 4.320 0.000 0.000 0.216 310 A C 1.248 178.982 177.584 0.249 0.000 1.170 310 A CA 0.765 52.878 52.037 0.126 0.000 0.645 310 A CB -0.673 18.394 19.000 0.112 0.000 0.816 310 A HN 1.482 nan 8.150 nan 0.000 0.447 311 F N -0.178 119.774 119.950 0.003 0.000 2.970 311 F HA -0.351 4.176 4.527 0.000 0.000 0.251 311 F C 1.832 177.635 175.800 0.005 0.000 0.993 311 F CA 0.487 58.488 58.000 0.001 0.000 0.869 311 F CB -1.186 37.815 39.000 0.001 0.000 0.762 311 F HN 0.663 nan 8.300 nan 0.000 0.817 312 Q N -0.643 119.237 119.800 0.132 0.000 2.204 312 Q HA -0.020 4.320 4.340 0.000 0.000 0.198 312 Q C 1.932 177.942 176.000 0.017 0.000 0.946 312 Q CA 1.383 57.228 55.803 0.070 0.000 0.859 312 Q CB -0.338 28.435 28.738 0.059 0.000 0.946 312 Q HN 0.522 nan 8.270 nan 0.000 0.474 313 V N 0.502 120.409 119.914 -0.012 0.000 2.298 313 V HA 0.203 4.323 4.120 0.000 0.000 0.226 313 V C 1.658 177.689 176.094 -0.105 0.000 1.053 313 V CA 0.565 62.835 62.300 -0.050 0.000 1.029 313 V CB -1.365 30.426 31.823 -0.053 0.000 0.659 313 V HN 0.383 nan 8.190 nan 0.000 0.470 314 A N 0.851 123.551 122.820 -0.200 0.000 2.311 314 A HA 0.657 4.977 4.320 0.000 0.000 0.272 314 A C 0.617 177.965 177.584 -0.395 0.000 1.438 314 A CA -0.183 51.675 52.037 -0.297 0.000 0.819 314 A CB 0.145 18.914 19.000 -0.385 0.000 1.336 314 A HN 0.723 nan 8.150 nan 0.000 0.528 315 R N -2.131 118.088 120.500 -0.468 0.000 2.795 315 R HA 0.321 4.661 4.340 0.000 0.000 0.268 315 R C -2.282 173.862 176.300 -0.261 0.000 1.041 315 R CA -1.632 54.284 56.100 -0.307 0.000 0.927 315 R CB 0.894 31.154 30.300 -0.066 0.000 1.235 315 R HN 0.326 nan 8.270 nan 0.000 0.463 316 P HA -0.251 nan 4.420 nan 0.000 0.213 316 P C 1.057 178.428 177.300 0.118 0.000 1.176 316 P CA 2.118 65.434 63.100 0.361 0.000 0.919 316 P CB -0.004 31.847 31.700 0.252 0.000 0.791 317 S N -1.354 114.378 115.700 0.054 0.000 2.488 317 S HA -0.184 4.286 4.470 0.000 0.000 0.246 317 S C 1.056 175.644 174.600 -0.021 0.000 0.992 317 S CA 1.488 59.697 58.200 0.015 0.000 0.963 317 S CB -1.302 61.902 63.200 0.007 0.000 0.754 317 S HN 0.138 nan 8.310 nan 0.000 0.519 318 D N 1.177 121.537 120.400 -0.067 0.000 2.323 318 D HA 0.331 4.971 4.640 0.000 0.000 0.239 318 D C 0.008 176.262 176.300 -0.077 0.000 1.129 318 D CA 0.158 54.099 54.000 -0.098 0.000 0.865 318 D CB -0.104 40.589 40.800 -0.179 0.000 0.913 318 D HN 0.456 nan 8.370 nan 0.000 0.517 319 L N 0.664 121.870 121.223 -0.030 0.000 2.322 319 L HA 0.437 4.777 4.340 0.000 0.000 0.269 319 L C 0.696 177.561 176.870 -0.009 0.000 1.012 319 L CA -1.391 53.445 54.840 -0.007 0.000 0.815 319 L CB 1.757 43.841 42.059 0.041 0.000 1.295 319 L HN -0.071 nan 8.230 nan 0.000 0.438 320 I N -1.179 119.382 120.570 -0.014 0.000 2.845 320 I HA 0.020 4.190 4.170 0.000 0.000 0.296 320 I C -1.767 174.343 176.117 -0.011 0.000 1.216 320 I CA -1.258 60.032 61.300 -0.016 0.000 1.438 320 I CB -0.118 37.869 38.000 -0.022 0.000 1.342 320 I HN 0.435 nan 8.210 nan 0.000 0.577 321 P HA -0.198 nan 4.420 nan 0.000 0.216 321 P C 1.188 178.482 177.300 -0.009 0.000 1.154 321 P CA 1.612 64.708 63.100 -0.007 0.000 0.865 321 P CB 0.185 31.881 31.700 -0.007 0.000 0.789 322 E N -0.707 119.484 120.200 -0.015 0.000 2.035 322 E HA -0.199 4.151 4.350 0.000 0.000 0.204 322 E C 1.907 178.492 176.600 -0.025 0.000 1.025 322 E CA 1.294 57.681 56.400 -0.021 0.000 0.835 322 E CB -1.383 28.300 29.700 -0.028 0.000 0.764 322 E HN 0.107 nan 8.360 nan 0.000 0.457 323 L N 0.913 122.117 121.223 -0.031 0.000 2.131 323 L HA -0.209 4.131 4.340 0.000 0.000 0.210 323 L C 2.254 179.116 176.870 -0.013 0.000 1.092 323 L CA 1.618 56.436 54.840 -0.036 0.000 0.759 323 L CB -0.481 41.554 42.059 -0.040 0.000 0.903 323 L HN 0.190 nan 8.230 nan 0.000 0.435 324 Q N -1.167 118.633 119.800 0.001 0.000 2.181 324 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 324 Q C 2.015 178.021 176.000 0.011 0.000 0.980 324 Q CA 1.331 57.143 55.803 0.015 0.000 0.862 324 Q CB -0.392 28.357 28.738 0.018 0.000 0.905 324 Q HN 0.626 nan 8.270 nan 0.000 0.429 325 G N -0.257 108.545 108.800 0.003 0.000 2.939 325 G HA2 -0.052 3.908 3.960 0.000 0.000 0.210 325 G HA3 -0.052 3.908 3.960 0.000 0.000 0.210 325 G C 1.037 175.940 174.900 0.005 0.000 1.160 325 G CA -0.218 44.885 45.100 0.005 0.000 0.770 325 G HN 0.004 nan 8.290 nan 0.000 0.543 326 R N 0.159 120.657 120.500 -0.003 0.000 2.633 326 R HA 0.431 4.771 4.340 0.000 0.000 0.348 326 R C -0.171 176.132 176.300 0.006 0.000 1.100 326 R CA -0.188 55.911 56.100 -0.002 0.000 1.068 326 R CB -0.094 30.189 30.300 -0.028 0.000 1.351 326 R HN 0.286 nan 8.270 nan 0.000 0.575 327 L N 0.052 121.283 121.223 0.014 0.000 2.869 327 L HA 0.260 4.600 4.340 0.000 0.000 0.320 327 L C -1.904 174.982 176.870 0.027 0.000 1.306 327 L CA -0.920 53.934 54.840 0.024 0.000 0.731 327 L CB 1.953 44.016 42.059 0.006 0.000 1.123 327 L HN -0.167 nan 8.230 nan 0.000 0.553 328 P HA -0.097 nan 4.420 nan 0.000 0.220 328 P C 0.427 177.744 177.300 0.029 0.000 1.144 328 P CA 1.298 64.415 63.100 0.028 0.000 0.800 328 P CB 0.221 31.939 31.700 0.030 0.000 0.772 329 I N 0.602 121.191 120.570 0.033 0.000 2.325 329 I HA 0.168 4.338 4.170 0.000 0.000 0.291 329 I C 0.571 176.700 176.117 0.020 0.000 1.019 329 I CA -0.584 60.734 61.300 0.030 0.000 1.302 329 I CB 0.766 38.790 38.000 0.040 0.000 1.401 329 I HN -0.251 nan 8.210 nan 0.000 0.485 330 R N 6.046 126.554 120.500 0.015 0.000 2.320 330 R HA 0.437 4.777 4.340 0.000 0.000 0.319 330 R C -0.974 175.328 176.300 0.003 0.000 0.969 330 R CA -0.685 55.416 56.100 0.002 0.000 0.857 330 R CB 1.915 32.221 30.300 0.009 0.000 1.160 330 R HN 0.409 nan 8.270 nan 0.000 0.491 331 V N 2.603 122.514 119.914 -0.005 0.000 2.398 331 V HA 0.279 4.399 4.120 0.000 0.000 0.286 331 V C -0.246 175.844 176.094 -0.006 0.000 1.026 331 V CA -0.627 61.675 62.300 0.003 0.000 0.868 331 V CB 1.673 33.505 31.823 0.015 0.000 0.982 331 V HN 0.730 nan 8.190 nan 0.000 0.443 332 E N 6.788 126.990 120.200 0.003 0.000 2.055 332 E HA 0.420 4.770 4.350 0.000 0.000 0.274 332 E C -0.659 175.948 176.600 0.011 0.000 0.949 332 E CA -0.543 55.860 56.400 0.004 0.000 0.775 332 E CB 0.895 30.603 29.700 0.012 0.000 1.097 332 E HN 0.721 nan 8.360 nan 0.000 0.404 333 L N 2.608 123.837 121.223 0.011 0.000 2.479 333 L HA 0.425 4.765 4.340 0.000 0.000 0.249 333 L C 0.920 177.804 176.870 0.024 0.000 1.178 333 L CA -0.519 54.331 54.840 0.018 0.000 0.811 333 L CB 0.910 42.983 42.059 0.022 0.000 1.187 333 L HN 0.601 nan 8.230 nan 0.000 0.480 334 T N -2.293 112.276 114.554 0.026 0.000 2.926 334 T HA 0.726 5.076 4.350 0.000 0.000 0.289 334 T C -0.322 174.405 174.700 0.045 0.000 1.054 334 T CA -0.731 61.389 62.100 0.034 0.000 1.015 334 T CB 1.915 70.798 68.868 0.026 0.000 1.167 334 T HN 0.716 nan 8.240 nan 0.000 0.526 335 A N 1.379 124.238 122.820 0.064 0.000 2.332 335 A HA 0.661 4.981 4.320 0.000 0.000 0.258 335 A C 0.295 177.937 177.584 0.096 0.000 1.087 335 A CA -0.890 51.206 52.037 0.097 0.000 0.802 335 A CB -0.176 18.902 19.000 0.130 0.000 1.042 335 A HN 0.883 nan 8.150 nan 0.000 0.489 336 L N 2.362 123.675 121.223 0.151 0.000 2.313 336 L HA 0.295 4.635 4.340 0.000 0.000 0.282 336 L C 1.004 177.984 176.870 0.184 0.000 1.092 336 L CA -0.374 54.566 54.840 0.166 0.000 0.831 336 L CB 0.619 42.778 42.059 0.166 0.000 1.159 336 L HN 0.896 nan 8.230 nan 0.000 0.442 337 S N 2.403 118.093 115.700 -0.017 0.000 2.646 337 S HA 0.497 4.967 4.470 0.000 0.000 0.273 337 S C 1.194 175.471 174.600 -0.538 0.000 1.168 337 S CA -0.135 57.842 58.200 -0.372 0.000 1.013 337 S CB 1.420 64.484 63.200 -0.228 0.000 1.098 337 S HN 0.625 nan 8.310 nan 0.000 0.544 338 A N 0.695 122.999 122.820 -0.860 0.000 1.877 338 A HA 0.178 4.498 4.320 0.000 0.000 0.216 338 A C 2.340 179.830 177.584 -0.157 0.000 1.186 338 A CA 1.809 53.507 52.037 -0.565 0.000 0.620 338 A CB -1.739 17.046 19.000 -0.358 0.000 0.822 338 A HN 1.348 nan 8.150 nan 0.000 0.443 339 A N -0.480 122.270 122.820 -0.117 0.000 2.119 339 A HA -0.054 4.266 4.320 0.000 0.000 0.217 339 A C 1.457 179.041 177.584 -0.001 0.000 1.153 339 A CA 1.608 53.622 52.037 -0.038 0.000 0.692 339 A CB -0.433 18.542 19.000 -0.042 0.000 0.799 339 A HN 0.444 nan 8.150 nan 0.000 0.458 340 D N -1.237 119.174 120.400 0.018 0.000 2.277 340 D HA 0.009 4.649 4.640 0.000 0.000 0.208 340 D C 0.973 177.276 176.300 0.004 0.000 0.962 340 D CA 0.740 54.746 54.000 0.010 0.000 0.865 340 D CB -0.211 40.585 40.800 -0.006 0.000 0.939 340 D HN 0.485 nan 8.370 nan 0.000 0.510 341 F N 0.707 120.604 119.950 -0.089 0.000 2.569 341 F HA 0.125 4.652 4.527 0.000 0.000 0.295 341 F C 2.229 178.009 175.800 -0.034 0.000 1.115 341 F CA 0.237 58.210 58.000 -0.045 0.000 1.450 341 F CB 0.014 38.994 39.000 -0.033 0.000 1.107 341 F HN -0.076 nan 8.300 nan 0.000 0.563 342 E N 0.310 120.586 120.200 0.127 0.000 2.208 342 E HA -0.142 4.208 4.350 0.000 0.000 0.193 342 E C 2.070 178.684 176.600 0.024 0.000 0.988 342 E CA 0.834 57.269 56.400 0.059 0.000 0.828 342 E CB 0.217 29.936 29.700 0.032 0.000 0.763 342 E HN 0.377 nan 8.360 nan 0.000 0.478 343 R N -0.086 120.416 120.500 0.003 0.000 2.074 343 R HA 0.162 4.502 4.340 0.000 0.000 0.218 343 R C 2.423 178.699 176.300 -0.041 0.000 1.137 343 R CA 0.690 56.776 56.100 -0.024 0.000 0.998 343 R CB -0.184 30.094 30.300 -0.037 0.000 0.895 343 R HN 0.153 nan 8.270 nan 0.000 0.442 344 I N 1.552 122.077 120.570 -0.074 0.000 2.761 344 I HA -0.232 3.938 4.170 0.000 0.000 0.266 344 I C 1.601 177.694 176.117 -0.040 0.000 1.239 344 I CA 0.665 61.908 61.300 -0.095 0.000 1.451 344 I CB -0.015 37.860 38.000 -0.208 0.000 1.096 344 I HN 0.132 nan 8.210 nan 0.000 0.465 345 L N -0.189 121.032 121.223 -0.005 0.000 2.509 345 L HA -0.037 4.303 4.340 0.000 0.000 0.222 345 L C 1.929 178.829 176.870 0.050 0.000 1.123 345 L CA 1.665 56.528 54.840 0.039 0.000 0.856 345 L CB -0.387 41.700 42.059 0.046 0.000 0.985 345 L HN 0.418 nan 8.230 nan 0.000 0.456 346 T N -6.826 107.740 114.554 0.020 0.000 3.464 346 T HA 0.061 4.411 4.350 0.000 0.000 0.222 346 T C 1.435 176.113 174.700 -0.037 0.000 0.982 346 T CA 0.230 62.342 62.100 0.019 0.000 1.132 346 T CB -0.288 68.598 68.868 0.030 0.000 1.226 346 T HN 0.079 nan 8.240 nan 0.000 0.346 347 E N 2.440 122.604 120.200 -0.060 0.000 2.172 347 E HA -0.124 4.226 4.350 0.000 0.000 0.213 347 E C -1.543 174.938 176.600 -0.198 0.000 1.051 347 E CA 1.477 57.808 56.400 -0.115 0.000 0.860 347 E CB -1.704 27.938 29.700 -0.097 0.000 0.755 347 E HN 0.445 nan 8.360 nan 0.000 0.462 348 P HA -0.005 nan 4.420 nan 0.000 0.271 348 P C -0.527 176.626 177.300 -0.246 0.000 1.218 348 P CA 0.346 63.301 63.100 -0.240 0.000 0.780 348 P CB 0.427 32.048 31.700 -0.132 0.000 0.901 349 H N 2.294 121.173 119.070 -0.319 0.000 2.886 349 H HA 0.208 4.764 4.556 0.000 0.000 0.329 349 H C 1.233 176.501 175.328 -0.100 0.000 1.044 349 H CA 1.246 57.163 56.048 -0.219 0.000 1.456 349 H CB 0.102 29.695 29.762 -0.282 0.000 1.464 349 H HN 0.653 nan 8.280 nan 0.000 0.573 350 A N 2.737 125.619 122.820 0.104 0.000 3.031 350 A HA -0.226 4.094 4.320 0.000 0.000 0.244 350 A C 1.122 178.740 177.584 0.058 0.000 1.341 350 A CA 0.731 52.811 52.037 0.072 0.000 0.943 350 A CB -2.313 16.739 19.000 0.087 0.000 1.122 350 A HN 0.805 nan 8.150 nan 0.000 0.760 351 S N -0.668 115.061 115.700 0.048 0.000 2.569 351 S HA 0.472 4.942 4.470 0.000 0.000 0.274 351 S C 1.439 176.102 174.600 0.106 0.000 1.353 351 S CA -0.059 58.178 58.200 0.062 0.000 1.023 351 S CB 0.447 63.671 63.200 0.040 0.000 0.876 351 S HN 0.808 nan 8.310 nan 0.000 0.540 352 L N 1.236 122.545 121.223 0.144 0.000 2.012 352 L HA -0.171 4.169 4.340 0.000 0.000 0.210 352 L C 3.161 180.231 176.870 0.333 0.000 1.073 352 L CA 1.892 56.869 54.840 0.228 0.000 0.748 352 L CB -1.925 40.278 42.059 0.240 0.000 0.891 352 L HN 1.029 nan 8.230 nan 0.000 0.431 353 T N -2.516 112.230 114.554 0.319 0.000 2.635 353 T HA -0.219 4.131 4.350 0.000 0.000 0.267 353 T C 1.689 176.575 174.700 0.311 0.000 1.040 353 T CA 1.378 63.792 62.100 0.523 0.000 1.156 353 T CB -0.411 68.737 68.868 0.466 0.000 0.863 353 T HN 0.300 nan 8.240 nan 0.000 0.430 354 E N 1.626 121.929 120.200 0.172 0.000 2.031 354 E HA -0.153 4.197 4.350 0.000 0.000 0.193 354 E C 2.573 179.208 176.600 0.059 0.000 0.994 354 E CA 1.348 57.796 56.400 0.081 0.000 0.800 354 E CB -0.487 29.249 29.700 0.060 0.000 0.752 354 E HN 0.701 nan 8.360 nan 0.000 0.447 355 Q N -0.295 119.543 119.800 0.064 0.000 2.077 355 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 355 Q C 2.047 177.995 176.000 -0.087 0.000 0.989 355 Q CA 1.512 57.294 55.803 -0.034 0.000 0.853 355 Q CB -0.295 28.393 28.738 -0.083 0.000 0.907 355 Q HN 0.368 nan 8.270 nan 0.000 0.418 356 Y N 0.567 120.908 120.300 0.068 0.000 2.457 356 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 356 Y C 2.298 178.190 175.900 -0.014 0.000 1.125 356 Y CA 0.809 58.951 58.100 0.069 0.000 1.254 356 Y CB 0.123 38.693 38.460 0.182 0.000 1.012 356 Y HN 0.007 nan 8.280 nan 0.000 0.555 357 K N 0.122 120.551 120.400 0.050 0.000 2.025 357 K HA -0.129 4.191 4.320 0.000 0.000 0.207 357 K C 2.224 178.789 176.600 -0.057 0.000 1.049 357 K CA 1.186 57.416 56.287 -0.095 0.000 0.933 357 K CB -0.188 32.233 32.500 -0.133 0.000 0.714 357 K HN 0.220 nan 8.250 nan 0.000 0.438 358 A N 0.933 123.730 122.820 -0.039 0.000 1.970 358 A HA -0.002 4.318 4.320 0.000 0.000 0.216 358 A C 1.965 179.524 177.584 -0.042 0.000 1.170 358 A CA 0.776 52.788 52.037 -0.041 0.000 0.645 358 A CB -0.353 18.624 19.000 -0.037 0.000 0.816 358 A HN 0.300 nan 8.150 nan 0.000 0.447 359 L N -0.935 120.256 121.223 -0.053 0.000 2.465 359 L HA -0.005 4.335 4.340 0.000 0.000 0.224 359 L C 1.862 178.726 176.870 -0.011 0.000 1.145 359 L CA 0.428 55.233 54.840 -0.058 0.000 0.834 359 L CB -0.161 41.814 42.059 -0.140 0.000 0.944 359 L HN 0.334 nan 8.230 nan 0.000 0.451 360 M N -1.696 117.908 119.600 0.007 0.000 2.333 360 M HA 0.181 4.661 4.480 0.000 0.000 0.257 360 M C 1.928 178.221 176.300 -0.012 0.000 1.078 360 M CA 0.328 55.639 55.300 0.020 0.000 1.005 360 M CB -0.013 32.615 32.600 0.047 0.000 1.444 360 M HN 0.140 nan 8.290 nan 0.000 0.496 361 A N -0.215 122.590 122.820 -0.026 0.000 1.997 361 A HA 0.039 4.359 4.320 0.000 0.000 0.212 361 A C 1.865 179.434 177.584 -0.025 0.000 1.178 361 A CA 1.067 53.084 52.037 -0.032 0.000 0.698 361 A CB -0.569 18.407 19.000 -0.040 0.000 0.842 361 A HN 0.355 nan 8.150 nan 0.000 0.458 362 T N 0.252 114.793 114.554 -0.022 0.000 3.228 362 T HA -0.002 4.348 4.350 0.000 0.000 0.261 362 T C 1.186 175.877 174.700 -0.015 0.000 1.171 362 T CA 0.935 63.023 62.100 -0.019 0.000 1.056 362 T CB -0.038 68.818 68.868 -0.020 0.000 0.938 362 T HN 0.371 nan 8.240 nan 0.000 0.539 363 E N -0.105 120.087 120.200 -0.013 0.000 2.490 363 E HA 0.218 4.568 4.350 0.000 0.000 0.209 363 E C 1.489 178.079 176.600 -0.016 0.000 0.971 363 E CA 0.281 56.674 56.400 -0.011 0.000 0.988 363 E CB 0.737 30.435 29.700 -0.003 0.000 1.029 363 E HN 0.495 nan 8.360 nan 0.000 0.496 364 G N 0.997 109.786 108.800 -0.019 0.000 2.144 364 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 364 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 364 G C 0.201 175.087 174.900 -0.023 0.000 0.988 364 G CA 0.380 45.467 45.100 -0.021 0.000 0.659 364 G HN 0.106 nan 8.290 nan 0.000 0.522 365 V N 0.218 120.118 119.914 -0.025 0.000 2.815 365 V HA 0.604 4.724 4.120 0.000 0.000 0.314 365 V C 0.296 176.363 176.094 -0.045 0.000 1.064 365 V CA -0.949 61.333 62.300 -0.030 0.000 0.952 365 V CB 1.993 33.803 31.823 -0.021 0.000 1.020 365 V HN 0.372 nan 8.190 nan 0.000 0.439 366 N N 2.188 120.854 118.700 -0.057 0.000 2.361 366 N HA 0.727 5.467 4.740 0.000 0.000 0.302 366 N C -1.317 174.125 175.510 -0.112 0.000 1.074 366 N CA -0.665 52.336 53.050 -0.081 0.000 0.850 366 N CB 1.767 40.212 38.487 -0.070 0.000 1.228 366 N HN 0.756 nan 8.380 nan 0.000 0.491 367 I N -0.075 120.389 120.570 -0.177 0.000 2.499 367 I HA 0.624 4.794 4.170 0.000 0.000 0.288 367 I C -0.878 175.037 176.117 -0.337 0.000 1.048 367 I CA -1.060 60.087 61.300 -0.256 0.000 1.062 367 I CB 1.904 39.704 38.000 -0.333 0.000 1.238 367 I HN 0.358 nan 8.210 nan 0.000 0.426 368 A N 6.510 129.206 122.820 -0.208 0.000 2.260 368 A HA 0.680 5.000 4.320 0.000 0.000 0.314 368 A C -0.937 176.705 177.584 0.097 0.000 1.257 368 A CA -0.393 51.579 52.037 -0.108 0.000 0.871 368 A CB 0.271 19.243 19.000 -0.046 0.000 1.166 368 A HN 0.778 nan 8.150 nan 0.000 0.522 369 F N 2.934 122.869 119.950 -0.025 0.000 2.318 369 F HA 0.156 4.683 4.527 0.000 0.000 0.356 369 F C 1.361 177.159 175.800 -0.004 0.000 1.109 369 F CA -0.617 57.376 58.000 -0.011 0.000 1.234 369 F CB 1.201 40.205 39.000 0.007 0.000 1.545 369 F HN 0.663 nan 8.300 nan 0.000 0.534 370 T N 0.502 115.159 114.554 0.173 0.000 2.855 370 T HA -0.055 4.295 4.350 0.000 0.000 0.322 370 T C 1.664 176.407 174.700 0.073 0.000 1.088 370 T CA 0.377 62.533 62.100 0.093 0.000 1.104 370 T CB 1.124 70.030 68.868 0.063 0.000 0.996 370 T HN 0.734 nan 8.240 nan 0.000 0.549 371 T N 0.719 115.303 114.554 0.051 0.000 2.777 371 T HA -0.128 4.222 4.350 0.000 0.000 0.266 371 T C 1.423 176.137 174.700 0.025 0.000 1.040 371 T CA 1.385 63.506 62.100 0.035 0.000 1.141 371 T CB -0.482 68.402 68.868 0.027 0.000 0.868 371 T HN 0.815 nan 8.240 nan 0.000 0.444 372 D N 1.973 122.388 120.400 0.025 0.000 2.392 372 D HA 0.147 4.787 4.640 0.000 0.000 0.228 372 D C 1.492 177.803 176.300 0.019 0.000 1.003 372 D CA 0.731 54.743 54.000 0.020 0.000 0.917 372 D CB -0.388 40.425 40.800 0.021 0.000 0.890 372 D HN 0.634 nan 8.370 nan 0.000 0.532 373 A N -0.287 122.544 122.820 0.019 0.000 2.469 373 A HA 0.332 4.652 4.320 0.000 0.000 0.245 373 A C 1.810 179.376 177.584 -0.030 0.000 1.221 373 A CA -0.153 51.888 52.037 0.007 0.000 0.946 373 A CB 0.388 19.403 19.000 0.025 0.000 1.049 373 A HN 0.137 nan 8.150 nan 0.000 0.529 374 V N 0.028 119.930 119.914 -0.020 0.000 3.052 374 V HA -0.082 4.038 4.120 0.000 0.000 0.254 374 V C 2.205 178.293 176.094 -0.011 0.000 1.100 374 V CA 1.627 63.906 62.300 -0.034 0.000 1.112 374 V CB -0.287 31.532 31.823 -0.006 0.000 0.738 374 V HN 0.467 nan 8.190 nan 0.000 0.469 375 K N 0.646 121.046 120.400 -0.001 0.000 2.001 375 K HA -0.060 4.260 4.320 0.000 0.000 0.208 375 K C 1.514 178.114 176.600 0.001 0.000 1.048 375 K CA 1.022 57.311 56.287 0.004 0.000 0.932 375 K CB -0.129 32.374 32.500 0.005 0.000 0.715 375 K HN 0.317 nan 8.250 nan 0.000 0.437 376 K N 0.753 121.150 120.400 -0.004 0.000 2.706 376 K HA 0.071 4.391 4.320 0.000 0.000 0.217 376 K C 0.909 177.497 176.600 -0.020 0.000 1.019 376 K CA 0.356 56.638 56.287 -0.008 0.000 1.181 376 K CB 0.138 32.636 32.500 -0.004 0.000 0.940 376 K HN 0.220 nan 8.250 nan 0.000 0.491 377 I N -1.788 118.770 120.570 -0.021 0.000 5.046 377 I HA 0.017 4.187 4.170 0.000 0.000 0.341 377 I C 1.405 177.528 176.117 0.011 0.000 1.257 377 I CA 0.221 61.503 61.300 -0.031 0.000 1.421 377 I CB 0.772 38.720 38.000 -0.086 0.000 1.495 377 I HN 0.051 nan 8.210 nan 0.000 0.518 378 A N 0.138 122.976 122.820 0.030 0.000 2.085 378 A HA 0.049 4.369 4.320 0.000 0.000 0.208 378 A C 1.932 179.505 177.584 -0.018 0.000 1.191 378 A CA 0.542 52.630 52.037 0.084 0.000 0.799 378 A CB -0.010 19.069 19.000 0.132 0.000 0.877 378 A HN 0.324 nan 8.150 nan 0.000 0.473 379 E N -0.200 119.997 120.200 -0.006 0.000 2.442 379 E HA 0.191 4.541 4.350 0.000 0.000 0.195 379 E C 1.399 178.005 176.600 0.009 0.000 1.030 379 E CA 0.588 56.996 56.400 0.014 0.000 0.869 379 E CB 0.044 29.757 29.700 0.022 0.000 0.857 379 E HN 0.482 nan 8.360 nan 0.000 0.505 380 A N -0.004 122.806 122.820 -0.017 0.000 2.308 380 A HA 0.417 4.737 4.320 0.000 0.000 0.217 380 A C 1.676 179.232 177.584 -0.046 0.000 1.216 380 A CA 0.608 52.628 52.037 -0.029 0.000 0.864 380 A CB 0.235 19.219 19.000 -0.026 0.000 0.902 380 A HN 0.275 nan 8.150 nan 0.000 0.499 381 A N -1.871 120.905 122.820 -0.073 0.000 2.229 381 A HA 0.404 4.724 4.320 0.000 0.000 0.211 381 A C 1.465 178.911 177.584 -0.230 0.000 1.193 381 A CA 0.404 52.378 52.037 -0.104 0.000 0.879 381 A CB -0.268 18.716 19.000 -0.026 0.000 0.911 381 A HN 0.463 nan 8.150 nan 0.000 0.492 382 F N 0.925 120.596 119.950 -0.466 0.000 2.262 382 F HA 0.173 4.700 4.527 0.000 0.000 0.292 382 F C 1.914 177.572 175.800 -0.236 0.000 1.081 382 F CA 1.018 58.735 58.000 -0.472 0.000 1.355 382 F CB -0.102 38.628 39.000 -0.451 0.000 1.069 382 F HN 0.182 nan 8.300 nan 0.000 0.506 383 R N 0.314 120.720 120.500 -0.158 0.000 2.303 383 R HA -0.075 4.265 4.340 0.000 0.000 0.225 383 R C 1.302 177.487 176.300 -0.191 0.000 1.114 383 R CA 1.550 57.532 56.100 -0.196 0.000 1.007 383 R CB -0.848 29.399 30.300 -0.088 0.000 0.861 383 R HN 0.297 nan 8.270 nan 0.000 0.471 384 V N -0.517 119.296 119.914 -0.168 0.000 3.125 384 V HA 0.054 4.174 4.120 0.000 0.000 0.249 384 V C 1.293 177.307 176.094 -0.134 0.000 1.113 384 V CA 1.286 63.513 62.300 -0.121 0.000 1.106 384 V CB -0.212 31.569 31.823 -0.070 0.000 0.768 384 V HN 0.402 nan 8.190 nan 0.000 0.468 385 N N 0.226 118.818 118.700 -0.180 0.000 2.457 385 N HA -0.110 4.630 4.740 0.000 0.000 0.180 385 N C 1.642 177.030 175.510 -0.203 0.000 1.050 385 N CA 0.520 53.484 53.050 -0.143 0.000 0.906 385 N CB 0.201 38.641 38.487 -0.078 0.000 0.968 385 N HN 0.510 nan 8.380 nan 0.000 0.445 386 E N 1.073 121.075 120.200 -0.331 0.000 2.479 386 E HA 0.020 4.370 4.350 0.000 0.000 0.193 386 E C 0.117 176.604 176.600 -0.188 0.000 1.049 386 E CA 0.364 56.579 56.400 -0.308 0.000 0.870 386 E CB 0.326 29.745 29.700 -0.467 0.000 0.944 386 E HN 0.173 nan 8.360 nan 0.000 0.492 387 K N 0.086 120.397 120.400 -0.149 0.000 2.619 387 K HA 0.168 4.488 4.320 0.000 0.000 0.201 387 K C -0.950 175.609 176.600 -0.069 0.000 1.090 387 K CA 0.050 56.276 56.287 -0.101 0.000 1.063 387 K CB 1.636 34.078 32.500 -0.097 0.000 0.810 387 K HN 0.014 nan 8.250 nan 0.000 0.506 388 T N -1.846 112.669 114.554 -0.064 0.000 2.669 388 T HA 0.056 4.406 4.350 0.000 0.000 0.283 388 T C -1.322 173.360 174.700 -0.029 0.000 1.967 388 T CA -1.182 60.896 62.100 -0.036 0.000 0.941 388 T CB 0.502 69.354 68.868 -0.027 0.000 2.124 388 T HN -0.168 nan 8.240 nan 0.000 0.439 389 E N 2.012 122.206 120.200 -0.009 0.000 2.452 389 E HA 0.152 4.502 4.350 0.000 0.000 0.261 389 E C 0.091 176.696 176.600 0.008 0.000 0.987 389 E CA 0.274 56.676 56.400 0.004 0.000 0.926 389 E CB 0.031 29.741 29.700 0.016 0.000 0.934 389 E HN 0.552 nan 8.360 nan 0.000 0.452 390 N N 4.053 122.764 118.700 0.020 0.000 3.083 390 N HA 0.081 4.821 4.740 0.000 0.000 0.260 390 N C 0.512 176.066 175.510 0.073 0.000 1.163 390 N CA -0.186 52.890 53.050 0.044 0.000 1.060 390 N CB 0.056 38.573 38.487 0.050 0.000 1.345 390 N HN 0.501 nan 8.380 nan 0.000 0.515 391 I N -0.180 120.432 120.570 0.070 0.000 3.334 391 I HA 0.200 4.370 4.170 0.000 0.000 0.282 391 I C 1.242 177.414 176.117 0.092 0.000 1.313 391 I CA 0.035 61.376 61.300 0.069 0.000 1.396 391 I CB -0.955 37.075 38.000 0.050 0.000 1.054 391 I HN 0.485 nan 8.210 nan 0.000 0.495 392 G N 1.656 110.552 108.800 0.161 0.000 2.525 392 G HA2 -0.332 3.628 3.960 0.000 0.000 0.248 392 G HA3 -0.332 3.628 3.960 0.000 0.000 0.248 392 G C 0.845 175.887 174.900 0.238 0.000 1.238 392 G CA 0.639 45.876 45.100 0.228 0.000 0.926 392 G HN 0.506 nan 8.290 nan 0.000 0.574 393 A N -0.333 122.495 122.820 0.013 0.000 1.903 393 A HA -0.172 4.148 4.320 0.000 0.000 0.219 393 A C 2.378 179.891 177.584 -0.117 0.000 1.191 393 A CA 2.813 54.762 52.037 -0.147 0.000 0.638 393 A CB -0.655 18.207 19.000 -0.229 0.000 0.823 393 A HN 0.925 nan 8.150 nan 0.000 0.451 394 R N -1.286 119.095 120.500 -0.199 0.000 2.276 394 R HA -0.222 4.118 4.340 0.000 0.000 0.243 394 R C 2.261 178.492 176.300 -0.115 0.000 1.161 394 R CA 1.522 57.422 56.100 -0.334 0.000 1.007 394 R CB -0.314 29.896 30.300 -0.149 0.000 0.867 394 R HN 0.529 nan 8.270 nan 0.000 0.472 395 R N 1.282 121.810 120.500 0.047 0.000 2.075 395 R HA -0.072 4.268 4.340 0.000 0.000 0.232 395 R C 1.840 178.226 176.300 0.143 0.000 1.126 395 R CA 1.399 57.567 56.100 0.113 0.000 0.963 395 R CB -0.616 29.783 30.300 0.165 0.000 0.858 395 R HN 0.208 nan 8.270 nan 0.000 0.435 396 L N -0.426 120.917 121.223 0.201 0.000 1.990 396 L HA -0.282 4.058 4.340 0.000 0.000 0.213 396 L C 2.429 179.451 176.870 0.254 0.000 1.072 396 L CA 2.190 57.169 54.840 0.232 0.000 0.755 396 L CB -0.730 41.481 42.059 0.253 0.000 0.889 396 L HN 0.458 nan 8.230 nan 0.000 0.432 397 H N -0.878 118.266 119.070 0.124 0.000 2.289 397 H HA -0.218 4.338 4.556 0.000 0.000 0.294 397 H C 2.415 177.806 175.328 0.105 0.000 1.095 397 H CA 1.753 57.879 56.048 0.130 0.000 1.256 397 H CB -0.306 29.528 29.762 0.120 0.000 1.359 397 H HN 0.499 nan 8.280 nan 0.000 0.487 398 T N -0.742 113.946 114.554 0.223 0.000 2.881 398 T HA -0.105 4.245 4.350 0.000 0.000 0.270 398 T C 2.138 176.889 174.700 0.085 0.000 1.068 398 T CA 1.225 63.403 62.100 0.131 0.000 1.131 398 T CB -0.768 68.156 68.868 0.094 0.000 0.871 398 T HN 0.081 nan 8.240 nan 0.000 0.479 399 V N 1.379 121.345 119.914 0.087 0.000 2.283 399 V HA -0.070 4.050 4.120 0.000 0.000 0.243 399 V C 2.873 178.967 176.094 -0.001 0.000 1.039 399 V CA 1.495 63.818 62.300 0.040 0.000 1.016 399 V CB -0.623 31.229 31.823 0.047 0.000 0.650 399 V HN 0.367 nan 8.190 nan 0.000 0.449 400 M N 0.009 119.606 119.600 -0.004 0.000 2.080 400 M HA -0.181 4.299 4.480 0.000 0.000 0.260 400 M C 2.261 178.456 176.300 -0.174 0.000 1.068 400 M CA 1.855 57.073 55.300 -0.137 0.000 1.109 400 M CB -1.379 31.119 32.600 -0.170 0.000 1.342 400 M HN 0.416 nan 8.290 nan 0.000 0.405 401 E N 0.535 120.708 120.200 -0.045 0.000 2.187 401 E HA -0.247 4.103 4.350 0.000 0.000 0.199 401 E C 2.010 178.608 176.600 -0.004 0.000 1.004 401 E CA 1.692 58.101 56.400 0.015 0.000 0.813 401 E CB -0.137 29.620 29.700 0.096 0.000 0.736 401 E HN 0.266 nan 8.360 nan 0.000 0.468 402 R N -0.538 119.954 120.500 -0.013 0.000 2.119 402 R HA 0.044 4.384 4.340 0.000 0.000 0.222 402 R C 2.065 178.346 176.300 -0.031 0.000 1.088 402 R CA 0.871 56.962 56.100 -0.016 0.000 0.984 402 R CB -0.636 29.655 30.300 -0.015 0.000 0.884 402 R HN 0.342 nan 8.270 nan 0.000 0.447 403 L N -0.141 121.051 121.223 -0.052 0.000 2.023 403 L HA 0.059 4.399 4.340 0.000 0.000 0.205 403 L C 1.211 178.084 176.870 0.005 0.000 1.073 403 L CA 1.721 56.538 54.840 -0.038 0.000 0.745 403 L CB -0.290 41.729 42.059 -0.067 0.000 0.900 403 L HN 0.163 nan 8.230 nan 0.000 0.435 404 M N -0.498 119.064 119.600 -0.064 0.000 2.654 404 M HA 0.047 4.527 4.480 0.000 0.000 0.217 404 M C 1.016 177.355 176.300 0.065 0.000 1.183 404 M CA 0.313 55.609 55.300 -0.007 0.000 0.991 404 M CB -1.284 31.210 32.600 -0.177 0.000 1.749 404 M HN 0.244 nan 8.290 nan 0.000 0.475 405 D N 0.969 121.398 120.400 0.048 0.000 2.289 405 D HA -0.085 4.555 4.640 0.000 0.000 0.207 405 D C 1.883 178.235 176.300 0.087 0.000 0.966 405 D CA 0.968 55.002 54.000 0.057 0.000 0.868 405 D CB 0.433 41.242 40.800 0.015 0.000 0.943 405 D HN 0.051 nan 8.370 nan 0.000 0.514 406 K N 0.292 120.753 120.400 0.102 0.000 2.202 406 K HA 0.077 4.397 4.320 0.000 0.000 0.201 406 K C 2.125 178.838 176.600 0.187 0.000 1.051 406 K CA 0.090 56.457 56.287 0.134 0.000 0.977 406 K CB -0.060 32.501 32.500 0.101 0.000 0.792 406 K HN 0.289 nan 8.250 nan 0.000 0.469 407 I N 0.024 120.705 120.570 0.186 0.000 2.339 407 I HA -0.157 4.013 4.170 0.000 0.000 0.245 407 I C 2.015 178.231 176.117 0.165 0.000 1.096 407 I CA 0.852 62.254 61.300 0.170 0.000 1.408 407 I CB -0.191 37.907 38.000 0.163 0.000 1.092 407 I HN 0.010 nan 8.210 nan 0.000 0.423 408 S N 0.298 116.109 115.700 0.186 0.000 2.462 408 S HA -0.238 4.232 4.470 0.000 0.000 0.243 408 S C 1.775 176.509 174.600 0.223 0.000 1.003 408 S CA 1.563 59.880 58.200 0.195 0.000 0.970 408 S CB -0.584 62.746 63.200 0.218 0.000 0.762 408 S HN 0.607 nan 8.310 nan 0.000 0.510 409 F N 2.294 122.282 119.950 0.064 0.000 2.220 409 F HA 0.275 4.802 4.527 0.000 0.000 0.290 409 F C 1.545 177.370 175.800 0.042 0.000 1.080 409 F CA 1.114 59.144 58.000 0.049 0.000 1.318 409 F CB -0.322 38.704 39.000 0.043 0.000 1.063 409 F HN 0.207 nan 8.300 nan 0.000 0.498 410 S N 0.230 115.896 115.700 -0.056 0.000 2.835 410 S HA 0.642 5.112 4.470 0.000 0.000 0.194 410 S C 0.597 175.161 174.600 -0.060 0.000 1.364 410 S CA -0.087 58.009 58.200 -0.172 0.000 1.167 410 S CB 0.248 63.400 63.200 -0.080 0.000 1.223 410 S HN 0.346 nan 8.310 nan 0.000 0.512 411 A N 1.225 124.014 122.820 -0.052 0.000 2.140 411 A HA 0.315 4.635 4.320 0.000 0.000 0.209 411 A C 2.037 179.597 177.584 -0.039 0.000 1.181 411 A CA 0.397 52.424 52.037 -0.018 0.000 0.824 411 A CB -0.357 18.650 19.000 0.012 0.000 0.879 411 A HN 0.590 nan 8.150 nan 0.000 0.480 412 S N 0.905 116.562 115.700 -0.071 0.000 2.336 412 S HA -0.093 4.377 4.470 0.000 0.000 0.216 412 S C 1.113 175.674 174.600 -0.065 0.000 1.032 412 S CA 1.310 59.469 58.200 -0.068 0.000 0.973 412 S CB -0.380 62.767 63.200 -0.088 0.000 0.888 412 S HN 0.550 nan 8.310 nan 0.000 0.455 413 D N 0.957 121.304 120.400 -0.088 0.000 2.392 413 D HA 0.075 4.715 4.640 0.000 0.000 0.228 413 D C 0.039 176.312 176.300 -0.044 0.000 1.003 413 D CA 0.685 54.645 54.000 -0.068 0.000 0.917 413 D CB -0.123 40.626 40.800 -0.085 0.000 0.890 413 D HN 0.349 nan 8.370 nan 0.000 0.532 414 M N 0.557 120.134 119.600 -0.038 0.000 2.073 414 M HA 0.168 4.648 4.480 0.000 0.000 0.218 414 M C -0.624 175.664 176.300 -0.020 0.000 0.949 414 M CA -0.649 54.638 55.300 -0.021 0.000 0.722 414 M CB 1.009 33.603 32.600 -0.011 0.000 1.762 414 M HN -0.270 nan 8.290 nan 0.000 0.348 415 N N 0.540 119.227 118.700 -0.021 0.000 2.509 415 N HA 0.576 5.316 4.740 0.000 0.000 0.287 415 N C 0.834 176.334 175.510 -0.018 0.000 1.121 415 N CA 1.177 54.215 53.050 -0.020 0.000 0.977 415 N CB 1.232 39.707 38.487 -0.021 0.000 1.167 415 N HN 0.692 nan 8.380 nan 0.000 0.476 416 G N 1.172 109.960 108.800 -0.019 0.000 2.272 416 G HA2 -0.241 3.719 3.960 0.000 0.000 0.280 416 G HA3 -0.241 3.719 3.960 0.000 0.000 0.280 416 G C -0.525 174.363 174.900 -0.020 0.000 1.067 416 G CA 0.096 45.184 45.100 -0.020 0.000 0.902 416 G HN 0.636 nan 8.290 nan 0.000 0.500 417 Q N -0.780 119.006 119.800 -0.022 0.000 2.387 417 Q HA 0.654 4.994 4.340 0.000 0.000 0.273 417 Q C -0.641 175.339 176.000 -0.034 0.000 1.089 417 Q CA -0.637 55.152 55.803 -0.023 0.000 0.824 417 Q CB 2.039 30.767 28.738 -0.017 0.000 1.367 417 Q HN 0.166 nan 8.270 nan 0.000 0.443 418 T N 1.527 116.060 114.554 -0.036 0.000 2.963 418 T HA 0.370 4.720 4.350 0.000 0.000 0.343 418 T C -0.625 174.042 174.700 -0.054 0.000 1.146 418 T CA -0.351 61.719 62.100 -0.049 0.000 1.016 418 T CB 0.419 69.262 68.868 -0.043 0.000 1.046 418 T HN 0.223 nan 8.240 nan 0.000 0.496 419 V N 4.157 124.026 119.914 -0.075 0.000 2.472 419 V HA 0.408 4.528 4.120 0.000 0.000 0.290 419 V C 0.323 176.335 176.094 -0.136 0.000 1.037 419 V CA -1.183 61.058 62.300 -0.099 0.000 0.908 419 V CB 1.441 33.195 31.823 -0.115 0.000 0.985 419 V HN 0.699 nan 8.190 nan 0.000 0.454 420 N N 3.866 122.494 118.700 -0.121 0.000 2.422 420 N HA 0.411 5.151 4.740 0.000 0.000 0.264 420 N C -0.672 174.728 175.510 -0.183 0.000 1.063 420 N CA -0.134 52.856 53.050 -0.100 0.000 0.959 420 N CB 1.839 40.302 38.487 -0.040 0.000 1.087 420 N HN 0.587 nan 8.380 nan 0.000 0.483 421 I N 3.411 123.915 120.570 -0.110 0.000 2.307 421 I HA 0.067 4.237 4.170 0.000 0.000 0.287 421 I C -0.037 176.122 176.117 0.069 0.000 1.054 421 I CA -0.485 60.747 61.300 -0.113 0.000 1.218 421 I CB 0.293 38.361 38.000 0.112 0.000 1.398 421 I HN 0.531 nan 8.210 nan 0.000 0.475 422 D N 4.917 125.378 120.400 0.101 0.000 2.712 422 D HA 0.452 5.092 4.640 0.000 0.000 0.252 422 D C 0.979 177.350 176.300 0.117 0.000 1.123 422 D CA -0.528 53.530 54.000 0.098 0.000 1.109 422 D CB 0.564 41.407 40.800 0.072 0.000 1.313 422 D HN 0.265 nan 8.370 nan 0.000 0.629 423 A N 0.317 123.182 122.820 0.074 0.000 1.852 423 A HA -0.076 4.244 4.320 0.000 0.000 0.217 423 A C 2.205 179.828 177.584 0.065 0.000 1.215 423 A CA 3.553 55.624 52.037 0.056 0.000 0.641 423 A CB -1.692 17.330 19.000 0.037 0.000 0.838 423 A HN 0.833 nan 8.150 nan 0.000 0.450 424 A N -2.492 120.370 122.820 0.070 0.000 2.084 424 A HA -0.117 4.203 4.320 0.000 0.000 0.221 424 A C 2.069 179.701 177.584 0.080 0.000 1.161 424 A CA 1.899 53.973 52.037 0.062 0.000 0.653 424 A CB -0.668 18.368 19.000 0.061 0.000 0.802 424 A HN 0.845 nan 8.150 nan 0.000 0.457 425 Y N -0.234 120.071 120.300 0.010 0.000 2.262 425 Y HA -0.023 4.527 4.550 0.000 0.000 0.295 425 Y C 2.256 178.157 175.900 0.002 0.000 1.121 425 Y CA 1.509 59.617 58.100 0.013 0.000 1.144 425 Y CB -0.046 38.431 38.460 0.029 0.000 1.043 425 Y HN 0.041 nan 8.280 nan 0.000 0.528 426 V N 0.908 120.896 119.914 0.124 0.000 2.332 426 V HA -0.336 3.784 4.120 0.000 0.000 0.248 426 V C 2.638 178.686 176.094 -0.076 0.000 1.055 426 V CA 1.741 64.053 62.300 0.020 0.000 1.038 426 V CB -1.688 30.156 31.823 0.035 0.000 0.651 426 V HN 0.554 nan 8.190 nan 0.000 0.450 427 A N -0.145 122.643 122.820 -0.053 0.000 1.834 427 A HA -0.282 4.038 4.320 0.000 0.000 0.216 427 A C 1.944 179.471 177.584 -0.096 0.000 1.203 427 A CA 1.917 53.919 52.037 -0.059 0.000 0.621 427 A CB -0.770 18.211 19.000 -0.032 0.000 0.841 427 A HN 0.498 nan 8.150 nan 0.000 0.446 428 D N -0.259 120.069 120.400 -0.121 0.000 2.644 428 D HA 0.331 4.971 4.640 0.000 0.000 0.252 428 D C 1.053 177.217 176.300 -0.226 0.000 1.254 428 D CA 0.672 54.588 54.000 -0.140 0.000 0.884 428 D CB 0.004 40.736 40.800 -0.114 0.000 1.034 428 D HN 0.349 nan 8.370 nan 0.000 0.473 429 A N -0.542 122.139 122.820 -0.231 0.000 1.999 429 A HA 0.120 4.440 4.320 0.000 0.000 0.200 429 A C 1.935 179.436 177.584 -0.138 0.000 1.363 429 A CA 0.065 51.946 52.037 -0.260 0.000 0.844 429 A CB 0.010 18.822 19.000 -0.313 0.000 0.954 429 A HN 0.310 nan 8.150 nan 0.000 0.481 430 L N -4.060 117.101 121.223 -0.102 0.000 2.416 430 L HA 0.738 5.078 4.340 0.000 0.000 0.188 430 L C 1.529 178.364 176.870 -0.057 0.000 1.145 430 L CA 0.606 55.405 54.840 -0.068 0.000 0.826 430 L CB -0.584 41.443 42.059 -0.054 0.000 1.064 430 L HN 0.508 nan 8.230 nan 0.000 0.490 431 G N 0.302 109.069 108.800 -0.054 0.000 1.732 431 G HA2 0.076 4.036 3.960 0.000 0.000 0.054 431 G HA3 0.076 4.036 3.960 0.000 0.000 0.054 431 G C -1.238 173.640 174.900 -0.037 0.000 0.951 431 G CA 0.074 45.147 45.100 -0.044 0.000 1.146 431 G HN 0.667 nan 8.290 nan 0.000 0.353 432 E N -1.093 119.087 120.200 -0.033 0.000 2.401 432 E HA 0.518 4.868 4.350 0.000 0.000 0.283 432 E C -1.824 174.759 176.600 -0.029 0.000 1.053 432 E CA -0.936 55.446 56.400 -0.030 0.000 0.842 432 E CB 1.933 31.617 29.700 -0.027 0.000 1.222 432 E HN 0.820 nan 8.360 nan 0.000 0.429 433 V N 1.249 121.144 119.914 -0.031 0.000 2.656 433 V HA 0.530 4.650 4.120 0.000 0.000 0.307 433 V C -0.346 175.729 176.094 -0.031 0.000 1.051 433 V CA -0.769 61.513 62.300 -0.030 0.000 0.893 433 V CB 1.713 33.516 31.823 -0.034 0.000 0.999 433 V HN 0.609 nan 8.190 nan 0.000 0.426 434 V N 2.687 122.585 119.914 -0.026 0.000 2.919 434 V HA 0.431 4.551 4.120 0.000 0.000 0.316 434 V C 0.664 176.743 176.094 -0.025 0.000 1.077 434 V CA -0.640 61.644 62.300 -0.026 0.000 0.977 434 V CB 1.942 33.753 31.823 -0.019 0.000 1.039 434 V HN 0.969 nan 8.190 nan 0.000 0.441 435 E N 1.311 121.495 120.200 -0.027 0.000 4.507 435 E HA -0.165 4.185 4.350 0.000 0.000 0.581 435 E C 0.504 177.095 176.600 -0.014 0.000 1.133 435 E CA 1.218 57.602 56.400 -0.026 0.000 3.968 435 E CB 0.049 29.731 29.700 -0.029 0.000 1.758 435 E HN 0.729 nan 8.360 nan 0.000 0.301 436 N N -0.071 118.624 118.700 -0.009 0.000 2.197 436 N HA -0.030 4.710 4.740 0.000 0.000 0.228 436 N C -0.947 174.576 175.510 0.022 0.000 1.212 436 N CA 0.032 53.088 53.050 0.009 0.000 0.883 436 N CB 0.437 38.933 38.487 0.015 0.000 1.107 436 N HN 0.366 nan 8.380 nan 0.000 0.519 437 E N 1.268 121.473 120.200 0.009 0.000 2.160 437 E HA -0.294 4.056 4.350 0.000 0.000 0.180 437 E C -0.172 176.450 176.600 0.037 0.000 1.452 437 E CA 0.190 56.599 56.400 0.016 0.000 0.683 437 E CB -0.657 29.055 29.700 0.020 0.000 1.072 437 E HN 0.446 nan 8.360 nan 0.000 0.332 438 D N 0.936 121.343 120.400 0.013 0.000 2.084 438 D HA -0.152 4.488 4.640 0.000 0.000 0.199 438 D C 2.175 178.472 176.300 -0.006 0.000 0.981 438 D CA 1.661 55.660 54.000 -0.003 0.000 0.841 438 D CB -0.279 40.459 40.800 -0.105 0.000 0.997 438 D HN 0.562 nan 8.370 nan 0.000 0.454 439 L N 0.219 121.418 121.223 -0.040 0.000 2.030 439 L HA -0.247 4.093 4.340 0.000 0.000 0.222 439 L C 2.205 179.088 176.870 0.023 0.000 1.082 439 L CA 2.305 57.129 54.840 -0.028 0.000 0.785 439 L CB -1.366 40.677 42.059 -0.027 0.000 0.895 439 L HN -0.143 nan 8.230 nan 0.000 0.439 440 S N -0.401 115.318 115.700 0.032 0.000 2.461 440 S HA -0.140 4.330 4.470 0.000 0.000 0.249 440 S C 1.614 176.260 174.600 0.078 0.000 1.012 440 S CA 1.293 59.519 58.200 0.043 0.000 0.982 440 S CB -0.367 62.855 63.200 0.036 0.000 0.764 440 S HN 0.440 nan 8.310 nan 0.000 0.506 441 R N 0.545 121.129 120.500 0.140 0.000 2.188 441 R HA 0.292 4.632 4.340 0.000 0.000 0.118 441 R C 0.604 177.095 176.300 0.318 0.000 1.695 441 R CA -0.222 56.021 56.100 0.239 0.000 1.482 441 R CB -1.229 29.292 30.300 0.368 0.000 1.232 441 R HN 0.420 nan 8.270 nan 0.000 0.459 442 F N 1.587 121.533 119.950 -0.007 0.000 2.730 442 F HA 0.368 4.895 4.527 0.000 0.000 0.333 442 F C -0.214 175.582 175.800 -0.006 0.000 1.215 442 F CA -1.023 56.973 58.000 -0.006 0.000 1.388 442 F CB -0.912 38.084 39.000 -0.006 0.000 1.418 442 F HN -0.114 nan 8.300 nan 0.000 0.576 443 I N 1.725 122.339 120.570 0.073 0.000 2.619 443 I HA 0.346 4.516 4.170 0.000 0.000 0.292 443 I C -0.320 175.808 176.117 0.018 0.000 1.100 443 I CA -1.310 59.984 61.300 -0.009 0.000 1.043 443 I CB 1.943 39.907 38.000 -0.060 0.000 1.239 443 I HN 0.259 nan 8.210 nan 0.000 0.420 444 L N 0.000 121.229 121.223 0.009 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.847 54.840 0.012 0.000 0.813 444 L CB 0.000 42.066 42.059 0.011 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502