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_S DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XKLINPEELK 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 0.000 174.391 174.600 -0.349 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 2 S CB 0.000 63.216 63.200 0.026 0.000 0.593 3 E N 0.582 120.301 120.200 -0.801 0.000 2.433 3 E HA 0.657 5.007 4.350 -0.000 0.000 0.278 3 E C -0.326 175.760 176.600 -0.857 0.000 0.976 3 E CA -0.595 55.259 56.400 -0.911 0.000 0.793 3 E CB 1.022 30.014 29.700 -1.180 0.000 1.311 3 E HN 0.167 nan 8.360 nan 0.000 0.460 4 M N -0.149 119.142 119.600 -0.516 0.000 1.703 4 M HA 0.312 4.792 4.480 -0.000 0.000 0.160 4 M C 0.414 176.562 176.300 -0.254 0.000 1.205 4 M CA 0.137 55.248 55.300 -0.314 0.000 0.775 4 M CB 0.254 32.740 32.600 -0.190 0.000 1.051 4 M HN 0.439 nan 8.290 nan 0.000 0.417 5 T N -0.308 114.183 114.554 -0.105 0.000 2.906 5 T HA 0.397 4.747 4.350 -0.000 0.000 0.295 5 T C -2.087 172.608 174.700 -0.008 0.000 1.061 5 T CA -2.278 59.815 62.100 -0.012 0.000 1.000 5 T CB 1.452 70.336 68.868 0.028 0.000 1.103 5 T HN 0.349 nan 8.240 nan 0.000 0.486 6 P HA -0.120 nan 4.420 nan 0.000 0.214 6 P C 1.411 178.715 177.300 0.007 0.000 1.163 6 P CA 1.014 64.122 63.100 0.013 0.000 0.883 6 P CB 0.155 31.873 31.700 0.031 0.000 0.788 7 R N 0.422 120.931 120.500 0.015 0.000 2.204 7 R HA -0.187 4.153 4.340 -0.000 0.000 0.253 7 R C 2.192 178.494 176.300 0.003 0.000 1.172 7 R CA 1.890 57.997 56.100 0.010 0.000 0.994 7 R CB -0.642 29.667 30.300 0.015 0.000 0.874 7 R HN 0.367 nan 8.270 nan 0.000 0.462 8 E N -1.288 118.910 120.200 -0.003 0.000 2.201 8 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 8 E C 1.894 178.485 176.600 -0.015 0.000 0.957 8 E CA 0.566 56.960 56.400 -0.010 0.000 0.858 8 E CB 0.053 29.743 29.700 -0.017 0.000 0.816 8 E HN 0.279 nan 8.360 nan 0.000 0.475 9 I N 1.407 121.964 120.570 -0.022 0.000 2.248 9 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 9 I C 2.292 178.398 176.117 -0.018 0.000 1.107 9 I CA 0.879 62.161 61.300 -0.030 0.000 1.373 9 I CB -0.523 37.456 38.000 -0.036 0.000 1.055 9 I HN -0.012 nan 8.210 nan 0.000 0.418 10 V N 0.587 120.495 119.914 -0.010 0.000 2.214 10 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 10 V C 2.481 178.575 176.094 -0.000 0.000 1.051 10 V CA 2.486 64.783 62.300 -0.005 0.000 1.003 10 V CB -0.947 30.874 31.823 -0.002 0.000 0.635 10 V HN 0.399 nan 8.190 nan 0.000 0.447 11 S N -0.851 114.848 115.700 -0.000 0.000 2.441 11 S HA -0.283 4.187 4.470 -0.000 0.000 0.242 11 S C 1.897 176.507 174.600 0.016 0.000 1.018 11 S CA 1.818 60.020 58.200 0.003 0.000 0.988 11 S CB -0.401 62.799 63.200 -0.000 0.000 0.778 11 S HN 0.750 nan 8.310 nan 0.000 0.498 12 E N 0.355 120.567 120.200 0.020 0.000 2.385 12 E HA 0.099 4.449 4.350 -0.000 0.000 0.194 12 E C 1.567 178.221 176.600 0.089 0.000 1.013 12 E CA 0.200 56.629 56.400 0.047 0.000 0.866 12 E CB 0.076 29.785 29.700 0.015 0.000 0.832 12 E HN 0.458 nan 8.360 nan 0.000 0.500 13 L N 0.477 121.732 121.223 0.053 0.000 2.416 13 L HA 0.036 4.376 4.340 -0.000 0.000 0.216 13 L C 0.930 177.851 176.870 0.084 0.000 1.098 13 L CA 0.155 55.036 54.840 0.068 0.000 0.840 13 L CB 0.143 42.206 42.059 0.005 0.000 0.981 13 L HN -0.032 nan 8.230 nan 0.000 0.462 14 D N 0.594 121.016 120.400 0.037 0.000 2.368 14 D HA -0.097 4.543 4.640 -0.000 0.000 0.250 14 D C 1.292 177.567 176.300 -0.042 0.000 1.142 14 D CA 0.717 54.715 54.000 -0.003 0.000 0.925 14 D CB 0.099 40.889 40.800 -0.017 0.000 0.896 14 D HN 0.444 nan 8.370 nan 0.000 0.525 15 Q N -1.408 118.377 119.800 -0.025 0.000 2.164 15 Q HA 0.125 4.465 4.340 -0.000 0.000 0.226 15 Q C 0.268 175.967 176.000 -0.500 0.000 0.813 15 Q CA 0.108 55.759 55.803 -0.253 0.000 0.978 15 Q CB 0.686 29.284 28.738 -0.233 0.000 1.149 15 Q HN 0.356 nan 8.270 nan 0.000 0.489 16 H N -1.238 117.820 119.070 -0.020 0.000 3.876 16 H HA 0.338 4.894 4.556 -0.000 0.000 0.262 16 H C -0.192 175.115 175.328 -0.035 0.000 1.158 16 H CA 0.011 56.051 56.048 -0.014 0.000 1.170 16 H CB 1.488 31.246 29.762 -0.007 0.000 1.528 16 H HN -0.061 nan 8.280 nan 0.000 0.689 17 I N 1.551 122.159 120.570 0.063 0.000 2.854 17 I HA 0.150 4.320 4.170 -0.000 0.000 0.280 17 I C -1.055 175.049 176.117 -0.022 0.000 1.482 17 I CA -0.642 60.662 61.300 0.007 0.000 0.884 17 I CB 1.301 39.304 38.000 0.006 0.000 1.600 17 I HN 0.030 nan 8.210 nan 0.000 0.585 18 I N 3.614 124.157 120.570 -0.046 0.000 2.634 18 I HA 0.701 4.870 4.170 -0.000 0.000 0.284 18 I C 0.989 177.074 176.117 -0.054 0.000 1.124 18 I CA 1.347 62.615 61.300 -0.053 0.000 1.417 18 I CB 0.533 38.493 38.000 -0.066 0.000 1.396 18 I HN 0.678 nan 8.210 nan 0.000 0.571 19 G N 4.999 113.775 108.800 -0.041 0.000 2.418 19 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.206 19 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.206 19 G C -0.327 174.560 174.900 -0.022 0.000 1.202 19 G CA -0.247 44.832 45.100 -0.035 0.000 1.061 19 G HN 0.899 nan 8.290 nan 0.000 0.563 20 Q N -1.904 117.886 119.800 -0.016 0.000 1.233 20 Q HA 0.018 4.358 4.340 -0.000 0.000 0.411 20 Q C 1.200 177.198 176.000 -0.004 0.000 1.001 20 Q CA 3.523 59.323 55.803 -0.006 0.000 0.547 20 Q CB -1.552 27.183 28.738 -0.005 0.000 4.952 20 Q HN 2.864 nan 8.270 nan 0.000 0.552 21 A N -1.494 121.326 122.820 -0.000 0.000 3.522 21 A HA -0.050 4.270 4.320 -0.000 0.000 0.100 21 A C 0.713 178.300 177.584 0.005 0.000 1.309 21 A CA 0.608 52.646 52.037 0.001 0.000 1.277 21 A CB -1.044 17.957 19.000 0.002 0.000 0.983 21 A HN 0.575 nan 8.150 nan 0.000 0.456 22 D N 1.471 121.876 120.400 0.008 0.000 2.280 22 D HA -0.086 4.554 4.640 -0.000 0.000 0.206 22 D C 1.934 178.241 176.300 0.012 0.000 0.988 22 D CA 1.570 55.577 54.000 0.011 0.000 0.886 22 D CB -0.277 40.530 40.800 0.012 0.000 0.914 22 D HN 0.604 nan 8.370 nan 0.000 0.473 23 A N 1.959 124.786 122.820 0.011 0.000 1.821 23 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 23 A C 2.134 179.725 177.584 0.013 0.000 1.216 23 A CA 1.656 53.701 52.037 0.014 0.000 0.615 23 A CB -0.542 18.465 19.000 0.012 0.000 0.862 23 A HN 0.116 nan 8.150 nan 0.000 0.450 24 K N -0.570 119.833 120.400 0.005 0.000 2.034 24 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 24 K C 2.285 178.888 176.600 0.005 0.000 1.051 24 K CA 1.881 58.168 56.287 -0.000 0.000 0.931 24 K CB -0.349 32.148 32.500 -0.005 0.000 0.715 24 K HN 0.364 nan 8.250 nan 0.000 0.446 25 R N 0.262 120.766 120.500 0.007 0.000 2.162 25 R HA -0.245 4.095 4.340 -0.000 0.000 0.245 25 R C 2.457 178.767 176.300 0.017 0.000 1.129 25 R CA 1.945 58.052 56.100 0.011 0.000 0.940 25 R CB -0.643 29.664 30.300 0.012 0.000 0.875 25 R HN 0.346 nan 8.270 nan 0.000 0.437 26 A N 0.187 123.019 122.820 0.020 0.000 2.015 26 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 26 A C 2.305 179.907 177.584 0.030 0.000 1.163 26 A CA 1.155 53.208 52.037 0.026 0.000 0.646 26 A CB -0.196 18.821 19.000 0.028 0.000 0.806 26 A HN 0.161 nan 8.150 nan 0.000 0.448 27 V N -0.236 119.693 119.914 0.024 0.000 2.427 27 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 27 V C 2.955 179.057 176.094 0.013 0.000 1.051 27 V CA 1.758 64.071 62.300 0.022 0.000 1.048 27 V CB -1.197 30.629 31.823 0.005 0.000 0.666 27 V HN 0.607 nan 8.190 nan 0.000 0.456 28 A N 1.436 124.262 122.820 0.010 0.000 1.832 28 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 28 A C 2.121 179.721 177.584 0.026 0.000 1.200 28 A CA 1.801 53.843 52.037 0.009 0.000 0.610 28 A CB -0.712 18.292 19.000 0.007 0.000 0.842 28 A HN 0.644 nan 8.150 nan 0.000 0.444 29 I N -2.341 118.248 120.570 0.032 0.000 2.874 29 I HA -0.179 3.991 4.170 -0.000 0.000 0.271 29 I C 2.001 178.148 176.117 0.050 0.000 1.263 29 I CA 1.390 62.716 61.300 0.043 0.000 1.443 29 I CB -0.445 37.578 38.000 0.038 0.000 1.100 29 I HN 0.208 nan 8.210 nan 0.000 0.480 30 A N 1.399 124.246 122.820 0.046 0.000 1.935 30 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 30 A C 2.160 179.777 177.584 0.055 0.000 1.178 30 A CA 0.957 53.025 52.037 0.052 0.000 0.640 30 A CB -0.536 18.495 19.000 0.052 0.000 0.825 30 A HN 0.457 nan 8.150 nan 0.000 0.447 31 L N -0.526 120.722 121.223 0.042 0.000 2.179 31 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 31 L C 2.255 179.174 176.870 0.082 0.000 1.096 31 L CA 1.828 56.690 54.840 0.037 0.000 0.779 31 L CB -0.504 41.551 42.059 -0.006 0.000 0.922 31 L HN 0.333 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 1.827 178.241 176.300 0.191 0.000 1.119 32 R CA 1.416 57.622 56.100 0.178 0.000 0.970 32 R CB -0.531 29.853 30.300 0.141 0.000 0.864 32 R HN 0.398 nan 8.270 nan 0.000 0.440 33 N N 0.196 118.968 118.700 0.118 0.000 2.521 33 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 33 N C 0.983 176.548 175.510 0.092 0.000 1.146 33 N CA 0.469 53.572 53.050 0.088 0.000 0.893 33 N CB 0.074 38.599 38.487 0.064 0.000 0.975 33 N HN 0.235 nan 8.380 nan 0.000 0.451 34 R N -1.224 119.350 120.500 0.123 0.000 2.334 34 R HA 0.014 4.354 4.340 -0.000 0.000 0.216 34 R C 1.251 177.657 176.300 0.177 0.000 0.905 34 R CA -0.034 56.133 56.100 0.112 0.000 1.064 34 R CB 0.165 30.518 30.300 0.089 0.000 1.046 34 R HN 0.160 nan 8.270 nan 0.000 0.508 35 W N 0.316 121.608 121.300 -0.013 0.000 2.922 35 W HA 0.143 4.803 4.660 -0.000 0.000 0.260 35 W C 1.266 177.776 176.519 -0.015 0.000 1.088 35 W CA 0.296 57.631 57.345 -0.017 0.000 1.694 35 W CB 0.119 29.570 29.460 -0.014 0.000 1.064 35 W HN -0.215 nan 8.180 nan 0.000 0.611 36 R N 1.047 121.491 120.500 -0.093 0.000 2.249 36 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 36 R C 1.998 178.191 176.300 -0.178 0.000 1.121 36 R CA 1.292 57.233 56.100 -0.266 0.000 0.997 36 R CB -0.820 29.408 30.300 -0.119 0.000 0.867 36 R HN 0.374 nan 8.270 nan 0.000 0.465 37 R N -0.020 120.429 120.500 -0.086 0.000 2.200 37 R HA -0.003 4.337 4.340 -0.000 0.000 0.208 37 R C 1.934 178.184 176.300 -0.082 0.000 1.033 37 R CA 0.577 56.640 56.100 -0.062 0.000 1.000 37 R CB -0.011 30.278 30.300 -0.020 0.000 0.906 37 R HN -0.018 nan 8.270 nan 0.000 0.462 38 M N 0.989 120.535 119.600 -0.090 0.000 2.123 38 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 38 M C 0.566 176.804 176.300 -0.103 0.000 1.069 38 M CA 1.705 56.963 55.300 -0.070 0.000 1.133 38 M CB 0.165 32.769 32.600 0.008 0.000 1.356 38 M HN -0.064 nan 8.290 nan 0.000 0.415 39 Q N 0.927 120.616 119.800 -0.185 0.000 3.047 39 Q HA 0.376 4.716 4.340 -0.000 0.000 0.273 39 Q C -1.358 174.572 176.000 -0.116 0.000 1.243 39 Q CA 0.498 56.203 55.803 -0.164 0.000 0.929 39 Q CB -0.688 27.901 28.738 -0.249 0.000 1.721 39 Q HN 0.409 nan 8.270 nan 0.000 0.471 40 L N -0.087 121.090 121.223 -0.077 0.000 2.466 40 L HA 0.293 4.633 4.340 -0.000 0.000 0.258 40 L C 0.408 177.263 176.870 -0.026 0.000 0.973 40 L CA -1.220 53.590 54.840 -0.050 0.000 0.826 40 L CB 2.113 44.145 42.059 -0.045 0.000 1.372 40 L HN 0.338 nan 8.230 nan 0.000 0.409 41 Q N 0.491 120.283 119.800 -0.013 0.000 3.001 41 Q HA -0.059 4.281 4.340 -0.000 0.000 0.190 41 Q C 0.460 176.472 176.000 0.021 0.000 1.201 41 Q CA 0.115 55.918 55.803 0.000 0.000 1.308 41 Q CB 0.487 29.227 28.738 0.003 0.000 1.467 41 Q HN 0.619 nan 8.270 nan 0.000 0.706 42 E N 0.531 120.746 120.200 0.026 0.000 2.028 42 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 42 E C -1.005 175.689 176.600 0.157 0.000 0.984 42 E CA 1.017 57.440 56.400 0.038 0.000 0.800 42 E CB -1.198 28.491 29.700 -0.017 0.000 0.758 42 E HN 0.464 nan 8.360 nan 0.000 0.448 43 P HA -0.164 nan 4.420 nan 0.000 0.205 43 P C 0.316 177.705 177.300 0.147 0.000 1.181 43 P CA 1.309 64.536 63.100 0.211 0.000 0.933 43 P CB -0.096 31.665 31.700 0.102 0.000 0.775 44 L N -0.696 120.565 121.223 0.063 0.000 3.163 44 L HA 0.044 4.384 4.340 -0.000 0.000 0.261 44 L C 1.967 178.850 176.870 0.021 0.000 1.313 44 L CA 0.545 55.396 54.840 0.017 0.000 1.111 44 L CB -0.846 41.215 42.059 0.003 0.000 1.511 44 L HN 0.075 nan 8.230 nan 0.000 0.419 45 R N -0.614 119.927 120.500 0.068 0.000 3.372 45 R HA -0.017 4.323 4.340 -0.000 0.000 0.150 45 R C 2.179 178.527 176.300 0.080 0.000 0.739 45 R CA 0.004 56.133 56.100 0.050 0.000 1.041 45 R CB -0.031 30.298 30.300 0.048 0.000 1.530 45 R HN 0.519 nan 8.270 nan 0.000 0.534 46 H N 1.589 120.689 119.070 0.050 0.000 2.559 46 H HA 0.000 4.556 4.556 -0.000 0.000 0.273 46 H C -0.537 174.951 175.328 0.267 0.000 1.000 46 H CA 0.949 57.114 56.048 0.196 0.000 1.195 46 H CB 0.022 29.878 29.762 0.158 0.000 1.368 46 H HN 0.426 nan 8.280 nan 0.000 0.592 47 E N 0.232 120.278 120.200 -0.258 0.000 3.303 47 E HA 0.430 4.780 4.350 -0.000 0.000 0.215 47 E C -0.896 175.669 176.600 -0.059 0.000 1.181 47 E CA -0.718 55.555 56.400 -0.212 0.000 0.998 47 E CB 0.970 30.434 29.700 -0.394 0.000 1.312 47 E HN 0.082 nan 8.360 nan 0.000 0.412 48 V N 1.939 121.880 119.914 0.046 0.000 4.466 48 V HA 0.052 4.172 4.120 -0.000 0.000 0.679 48 V C -0.424 175.731 176.094 0.102 0.000 2.033 48 V CA -0.165 62.164 62.300 0.047 0.000 3.119 48 V CB 0.784 32.623 31.823 0.026 0.000 0.977 48 V HN 0.596 nan 8.190 nan 0.000 0.641 49 T N 4.555 119.170 114.554 0.102 0.000 2.867 49 T HA 0.079 4.429 4.350 -0.000 0.000 0.290 49 T C -2.040 172.724 174.700 0.107 0.000 1.025 49 T CA 0.395 62.563 62.100 0.113 0.000 1.146 49 T CB 0.450 69.348 68.868 0.049 0.000 1.024 49 T HN 0.497 nan 8.240 nan 0.000 0.519 50 P HA 0.068 nan 4.420 nan 0.000 0.272 50 P C -0.238 177.119 177.300 0.095 0.000 1.243 50 P CA -0.181 62.982 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 2.151 122.602 120.400 0.085 0.000 2.354 51 K HA 0.286 4.606 4.320 -0.000 0.000 0.257 51 K C -0.114 176.542 176.600 0.093 0.000 1.062 51 K CA -0.346 55.988 56.287 0.078 0.000 0.971 51 K CB -0.091 32.445 32.500 0.060 0.000 1.305 51 K HN 0.353 nan 8.250 nan 0.000 0.449 52 N N 2.347 121.119 118.700 0.119 0.000 2.381 52 N HA 0.164 4.904 4.740 -0.000 0.000 0.241 52 N C 0.230 175.804 175.510 0.105 0.000 1.279 52 N CA 0.346 53.485 53.050 0.148 0.000 0.896 52 N CB 0.933 39.539 38.487 0.200 0.000 1.118 52 N HN 0.380 nan 8.380 nan 0.000 0.438 53 I N 1.086 121.725 120.570 0.115 0.000 2.646 53 I HA 0.372 4.542 4.170 -0.000 0.000 0.299 53 I C -0.475 175.676 176.117 0.056 0.000 1.036 53 I CA -0.702 60.647 61.300 0.081 0.000 1.074 53 I CB 1.839 39.893 38.000 0.090 0.000 1.258 53 I HN 0.110 nan 8.210 nan 0.000 0.430 54 L N 5.587 126.816 121.223 0.009 0.000 2.372 54 L HA 0.503 4.843 4.340 -0.000 0.000 0.273 54 L C -0.654 176.166 176.870 -0.083 0.000 0.989 54 L CA -0.386 54.417 54.840 -0.062 0.000 0.841 54 L CB 1.655 43.655 42.059 -0.098 0.000 1.225 54 L HN 0.503 nan 8.230 nan 0.000 0.414 55 M N 4.769 124.322 119.600 -0.079 0.000 2.105 55 M HA 0.397 4.877 4.480 -0.000 0.000 0.350 55 M C -0.465 175.747 176.300 -0.147 0.000 1.308 55 M CA -0.097 55.169 55.300 -0.058 0.000 1.108 55 M CB 1.050 33.675 32.600 0.042 0.000 1.622 55 M HN 0.450 nan 8.290 nan 0.000 0.468 56 I N 3.458 123.950 120.570 -0.130 0.000 2.291 56 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 56 I C 0.474 176.564 176.117 -0.046 0.000 1.050 56 I CA -0.245 60.967 61.300 -0.146 0.000 1.245 56 I CB 0.882 38.818 38.000 -0.107 0.000 1.405 56 I HN 0.793 nan 8.210 nan 0.000 0.478 57 G N 6.089 114.873 108.800 -0.026 0.000 2.579 57 G HA2 0.439 4.399 3.960 -0.000 0.000 0.292 57 G HA3 0.439 4.399 3.960 -0.000 0.000 0.292 57 G C -3.162 171.761 174.900 0.038 0.000 1.484 57 G CA -0.838 44.273 45.100 0.019 0.000 0.813 57 G HN 0.194 nan 8.290 nan 0.000 0.515 58 P HA 0.156 nan 4.420 nan 0.000 0.282 58 P C 0.225 177.564 177.300 0.065 0.000 1.294 58 P CA 0.403 63.543 63.100 0.066 0.000 0.852 58 P CB 0.336 32.083 31.700 0.079 0.000 1.287 59 T N -0.296 114.300 114.554 0.071 0.000 3.053 59 T HA 0.529 4.879 4.350 -0.000 0.000 0.363 59 T C 0.548 175.290 174.700 0.071 0.000 1.239 59 T CA 0.305 62.445 62.100 0.068 0.000 1.071 59 T CB -0.072 68.833 68.868 0.062 0.000 1.089 59 T HN 0.691 nan 8.240 nan 0.000 0.527 60 G N 1.144 109.982 108.800 0.063 0.000 2.977 60 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.211 60 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.211 60 G C 1.072 175.986 174.900 0.023 0.000 0.994 60 G CA 0.083 45.212 45.100 0.049 0.000 0.795 60 G HN 0.822 nan 8.290 nan 0.000 0.518 61 V N 0.085 120.022 119.914 0.037 0.000 3.444 61 V HA 0.495 4.615 4.120 -0.000 0.000 0.271 61 V C 1.354 177.447 176.094 -0.001 0.000 1.188 61 V CA 0.975 63.281 62.300 0.011 0.000 1.168 61 V CB -0.804 31.039 31.823 0.033 0.000 0.810 61 V HN 2.227 nan 8.190 nan 0.000 0.500 62 G N 0.760 109.571 108.800 0.018 0.000 3.129 62 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.385 62 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.385 62 G C -0.056 174.874 174.900 0.050 0.000 1.046 62 G CA 0.259 45.373 45.100 0.023 0.000 0.933 62 G HN 0.509 nan 8.290 nan 0.000 0.424 63 K N 0.525 120.991 120.400 0.110 0.000 2.474 63 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 63 K C 2.227 178.961 176.600 0.223 0.000 1.220 63 K CA 0.769 57.172 56.287 0.194 0.000 0.966 63 K CB 0.584 33.235 32.500 0.252 0.000 1.049 63 K HN 0.397 nan 8.250 nan 0.000 0.554 64 T N 1.298 115.934 114.554 0.137 0.000 3.009 64 T HA 0.009 4.359 4.350 -0.000 0.000 0.258 64 T C 1.452 176.019 174.700 -0.221 0.000 1.063 64 T CA 0.722 62.735 62.100 -0.145 0.000 1.139 64 T CB 0.171 69.130 68.868 0.153 0.000 0.890 64 T HN 0.066 nan 8.240 nan 0.000 0.471 65 E N 1.438 121.581 120.200 -0.095 0.000 2.051 65 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 65 E C 2.093 178.591 176.600 -0.169 0.000 0.991 65 E CA 0.851 57.185 56.400 -0.110 0.000 0.799 65 E CB -0.289 29.384 29.700 -0.045 0.000 0.748 65 E HN 0.486 nan 8.360 nan 0.000 0.449 66 I N 0.542 121.033 120.570 -0.132 0.000 2.916 66 I HA -0.186 3.984 4.170 -0.000 0.000 0.267 66 I C 2.015 178.009 176.117 -0.205 0.000 1.263 66 I CA 0.702 61.925 61.300 -0.129 0.000 1.471 66 I CB -0.164 37.803 38.000 -0.055 0.000 1.089 66 I HN -0.028 nan 8.210 nan 0.000 0.468 67 A N 0.291 122.908 122.820 -0.339 0.000 2.140 67 A HA 0.006 4.326 4.320 -0.000 0.000 0.209 67 A C 2.346 179.489 177.584 -0.734 0.000 1.181 67 A CA 0.125 51.908 52.037 -0.425 0.000 0.824 67 A CB -0.144 18.419 19.000 -0.728 0.000 0.879 67 A HN 0.275 nan 8.150 nan 0.000 0.480 68 R N -0.655 119.418 120.500 -0.712 0.000 2.100 68 R HA 0.084 4.424 4.340 -0.000 0.000 0.220 68 R C 0.726 176.640 176.300 -0.644 0.000 1.091 68 R CA 0.337 55.878 56.100 -0.932 0.000 0.986 68 R CB 0.024 30.070 30.300 -0.423 0.000 0.888 68 R HN 0.069 nan 8.270 nan 0.000 0.444 69 R N 1.135 121.379 120.500 -0.427 0.000 3.298 69 R HA 0.067 4.407 4.340 -0.000 0.000 0.249 69 R C 0.051 176.171 176.300 -0.299 0.000 1.563 69 R CA 0.173 56.068 56.100 -0.341 0.000 1.378 69 R CB 0.118 30.246 30.300 -0.285 0.000 1.250 69 R HN 0.198 nan 8.270 nan 0.000 0.580 70 L N -1.748 119.253 121.223 -0.370 0.000 3.521 70 L HA 0.333 4.673 4.340 -0.000 0.000 0.323 70 L C 0.827 177.522 176.870 -0.291 0.000 1.268 70 L CA 0.308 54.983 54.840 -0.274 0.000 1.064 70 L CB 0.837 42.760 42.059 -0.228 0.000 1.455 70 L HN 0.083 nan 8.230 nan 0.000 0.622 71 A N -1.213 121.376 122.820 -0.384 0.000 1.975 71 A HA 0.293 4.613 4.320 -0.000 0.000 0.197 71 A C 1.757 179.216 177.584 -0.208 0.000 1.537 71 A CA 0.030 51.886 52.037 -0.301 0.000 0.972 71 A CB 0.177 18.901 19.000 -0.459 0.000 1.019 71 A HN 0.065 nan 8.150 nan 0.000 0.488 72 K N -0.323 119.935 120.400 -0.237 0.000 2.243 72 K HA 0.213 4.533 4.320 -0.000 0.000 0.201 72 K C -0.201 176.303 176.600 -0.159 0.000 1.051 72 K CA 0.627 56.809 56.287 -0.175 0.000 0.970 72 K CB -0.034 32.356 32.500 -0.184 0.000 0.755 72 K HN 0.334 nan 8.250 nan 0.000 0.465 73 L N 0.194 121.309 121.223 -0.179 0.000 3.048 73 L HA 0.290 4.630 4.340 -0.000 0.000 0.234 73 L C 0.364 177.151 176.870 -0.139 0.000 1.318 73 L CA -0.093 54.657 54.840 -0.150 0.000 1.109 73 L CB 0.670 42.637 42.059 -0.154 0.000 1.480 73 L HN 0.079 nan 8.230 nan 0.000 0.495 74 A N -0.523 122.218 122.820 -0.131 0.000 2.399 74 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 74 A C 0.542 178.064 177.584 -0.105 0.000 2.864 74 A CA -0.396 51.567 52.037 -0.123 0.000 1.547 74 A CB -0.822 18.106 19.000 -0.119 0.000 0.283 74 A HN 0.347 nan 8.150 nan 0.000 0.542 75 N N -0.104 118.537 118.700 -0.099 0.000 2.513 75 N HA 0.036 4.776 4.740 -0.000 0.000 0.300 75 N C -0.392 175.085 175.510 -0.055 0.000 1.359 75 N CA 0.651 53.656 53.050 -0.075 0.000 0.673 75 N CB -0.258 38.189 38.487 -0.067 0.000 0.980 75 N HN 1.837 nan 8.380 nan 0.000 0.515 76 A N 3.528 126.323 122.820 -0.041 0.000 2.583 76 A HA 0.542 4.862 4.320 -0.000 0.000 0.298 76 A C -2.908 174.690 177.584 0.024 0.000 1.055 76 A CA -0.959 51.070 52.037 -0.013 0.000 0.714 76 A CB 1.260 20.251 19.000 -0.014 0.000 1.277 76 A HN 0.180 nan 8.150 nan 0.000 0.406 77 P HA 0.326 nan 4.420 nan 0.000 0.263 77 P C -0.975 176.404 177.300 0.133 0.000 1.195 77 P CA 0.647 63.779 63.100 0.052 0.000 0.762 77 P CB -0.027 31.677 31.700 0.008 0.000 0.799 78 F N 5.372 125.297 119.950 -0.042 0.000 2.556 78 F HA 0.772 5.299 4.527 0.000 0.000 0.327 78 F C -0.703 175.092 175.800 -0.008 0.000 1.059 78 F CA -1.296 56.684 58.000 -0.034 0.000 0.953 78 F CB 1.237 40.205 39.000 -0.052 0.000 1.227 78 F HN 0.145 nan 8.300 nan 0.000 0.478 79 I N 3.742 123.837 120.570 -0.791 0.000 2.750 79 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 79 I C -1.884 173.892 176.117 -0.569 0.000 1.498 79 I CA -0.417 60.579 61.300 -0.506 0.000 1.078 79 I CB 1.453 39.332 38.000 -0.201 0.000 1.423 79 I HN 0.609 nan 8.210 nan 0.000 0.423 80 K N 6.852 127.031 120.400 -0.369 0.000 2.159 80 K HA 0.890 5.210 4.320 -0.000 0.000 0.266 80 K C -1.281 175.298 176.600 -0.035 0.000 0.975 80 K CA -0.668 55.556 56.287 -0.104 0.000 0.865 80 K CB 1.516 34.059 32.500 0.073 0.000 1.087 80 K HN 0.508 nan 8.250 nan 0.000 0.446 81 V N 0.245 120.149 119.914 -0.018 0.000 2.876 81 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 81 V C -1.120 174.956 176.094 -0.030 0.000 1.085 81 V CA -0.970 61.317 62.300 -0.021 0.000 0.945 81 V CB 1.670 33.480 31.823 -0.022 0.000 1.017 81 V HN 0.819 nan 8.190 nan 0.000 0.428 82 E N 2.668 122.859 120.200 -0.015 0.000 2.101 82 E HA 0.720 5.070 4.350 -0.000 0.000 0.260 82 E C 0.348 176.938 176.600 -0.016 0.000 0.897 82 E CA 0.099 56.490 56.400 -0.015 0.000 0.744 82 E CB 0.984 30.686 29.700 0.004 0.000 1.140 82 E HN 1.251 nan 8.360 nan 0.000 0.419 96 V N 1.537 121.453 119.914 0.002 0.000 2.788 96 V HA 0.059 4.179 4.120 -0.000 0.000 0.241 96 V C 1.031 177.132 176.094 0.011 0.000 1.083 96 V CA 1.156 63.457 62.300 0.002 0.000 1.103 96 V CB -0.099 31.722 31.823 -0.004 0.000 0.800 96 V HN 0.683 nan 8.190 nan 0.000 0.476 97 D N 1.315 121.723 120.400 0.014 0.000 2.312 97 D HA -0.102 4.538 4.640 -0.000 0.000 0.211 97 D C 2.281 178.594 176.300 0.021 0.000 0.964 97 D CA 1.506 55.519 54.000 0.022 0.000 0.877 97 D CB -0.063 40.749 40.800 0.020 0.000 0.924 97 D HN 0.580 nan 8.370 nan 0.000 0.515 98 S N 0.528 116.237 115.700 0.015 0.000 2.493 98 S HA -0.119 4.351 4.470 -0.000 0.000 0.243 98 S C 2.023 176.629 174.600 0.010 0.000 0.991 98 S CA 0.356 58.563 58.200 0.012 0.000 0.957 98 S CB -0.605 62.600 63.200 0.009 0.000 0.756 98 S HN 0.298 nan 8.310 nan 0.000 0.521 99 I N 0.379 120.960 120.570 0.018 0.000 2.546 99 I HA -0.053 4.117 4.170 -0.000 0.000 0.255 99 I C 1.997 178.127 176.117 0.020 0.000 1.163 99 I CA 0.694 62.007 61.300 0.021 0.000 1.457 99 I CB -0.228 37.801 38.000 0.048 0.000 1.092 99 I HN 0.314 nan 8.210 nan 0.000 0.434 100 I N 0.348 120.934 120.570 0.026 0.000 2.556 100 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 100 I C 2.570 178.683 176.117 -0.007 0.000 1.105 100 I CA 1.001 62.310 61.300 0.015 0.000 1.436 100 I CB -1.002 37.017 38.000 0.032 0.000 1.139 100 I HN 0.197 nan 8.210 nan 0.000 0.438 101 R N 1.073 121.573 120.500 -0.000 0.000 2.170 101 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 101 R C 1.256 177.543 176.300 -0.023 0.000 1.145 101 R CA 1.907 58.002 56.100 -0.007 0.000 0.984 101 R CB 0.031 30.337 30.300 0.011 0.000 0.869 101 R HN 0.307 nan 8.270 nan 0.000 0.455 102 D N -0.209 120.179 120.400 -0.019 0.000 2.327 102 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 102 D C 1.487 177.765 176.300 -0.037 0.000 0.989 102 D CA 0.260 54.246 54.000 -0.024 0.000 0.873 102 D CB 0.062 40.852 40.800 -0.016 0.000 0.955 102 D HN 0.161 nan 8.370 nan 0.000 0.515 103 L N 0.418 121.616 121.223 -0.041 0.000 2.217 103 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 103 L C 1.813 178.648 176.870 -0.059 0.000 1.107 103 L CA 1.487 56.299 54.840 -0.046 0.000 0.783 103 L CB -0.419 41.613 42.059 -0.045 0.000 0.919 103 L HN -0.118 nan 8.230 nan 0.000 0.442 104 T N -1.254 113.248 114.554 -0.087 0.000 2.978 104 T HA -0.063 4.287 4.350 -0.000 0.000 0.262 104 T C 1.153 175.743 174.700 -0.184 0.000 1.063 104 T CA 1.183 63.190 62.100 -0.156 0.000 1.140 104 T CB -0.156 68.578 68.868 -0.223 0.000 0.886 104 T HN 0.276 nan 8.240 nan 0.000 0.470 105 D N 0.881 121.206 120.400 -0.125 0.000 2.371 105 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 105 D C 1.445 177.725 176.300 -0.033 0.000 0.986 105 D CA 0.428 54.385 54.000 -0.072 0.000 0.899 105 D CB 0.034 40.820 40.800 -0.022 0.000 0.902 105 D HN 0.223 nan 8.370 nan 0.000 0.530 106 S N -1.177 114.503 115.700 -0.035 0.000 2.664 106 S HA 0.473 4.943 4.470 -0.000 0.000 0.245 106 S C 1.088 175.683 174.600 -0.008 0.000 1.019 106 S CA 0.034 58.229 58.200 -0.007 0.000 0.996 106 S CB 0.173 63.378 63.200 0.008 0.000 0.878 106 S HN 0.176 nan 8.310 nan 0.000 0.493 107 A N 0.817 123.620 122.820 -0.029 0.000 2.287 107 A HA 0.453 4.773 4.320 -0.000 0.000 0.214 107 A C 1.046 178.622 177.584 -0.013 0.000 1.228 107 A CA -0.057 51.965 52.037 -0.024 0.000 0.939 107 A CB 0.030 19.003 19.000 -0.044 0.000 0.992 107 A HN 0.502 nan 8.150 nan 0.000 0.502 108 M N 0.769 120.364 119.600 -0.009 0.000 3.435 108 M HA 0.228 4.708 4.480 -0.000 0.000 0.205 108 M C 0.036 176.347 176.300 0.018 0.000 1.324 108 M CA 0.687 56.000 55.300 0.021 0.000 1.455 108 M CB -1.166 31.468 32.600 0.056 0.000 1.240 108 M HN 0.353 nan 8.290 nan 0.000 0.477 109 K N -0.901 119.504 120.400 0.008 0.000 2.603 109 K HA 0.294 4.614 4.320 -0.000 0.000 0.216 109 K C 0.786 177.385 176.600 -0.001 0.000 1.562 109 K CA 0.024 56.315 56.287 0.005 0.000 1.012 109 K CB 1.296 33.799 32.500 0.005 0.000 1.280 109 K HN 0.236 nan 8.250 nan 0.000 0.620 110 L N 1.092 122.313 121.223 -0.003 0.000 3.122 110 L HA 0.238 4.578 4.340 -0.000 0.000 0.274 110 L C 0.696 177.563 176.870 -0.005 0.000 1.222 110 L CA -0.036 54.799 54.840 -0.009 0.000 1.028 110 L CB 1.243 43.293 42.059 -0.014 0.000 1.386 110 L HN -0.106 nan 8.230 nan 0.000 0.578 111 V N -1.492 118.423 119.914 0.002 0.000 3.245 111 V HA 0.120 4.240 4.120 -0.000 0.000 0.246 111 V C 1.289 177.389 176.094 0.010 0.000 1.487 111 V CA 0.014 62.318 62.300 0.007 0.000 1.154 111 V CB 0.944 32.775 31.823 0.013 0.000 0.971 111 V HN 0.287 nan 8.190 nan 0.000 0.443 112 R N 0.646 121.153 120.500 0.012 0.000 2.767 112 R HA 0.339 4.679 4.340 -0.000 0.000 0.377 112 R C 0.869 177.173 176.300 0.007 0.000 1.151 112 R CA 0.283 56.391 56.100 0.013 0.000 1.046 112 R CB 0.315 30.628 30.300 0.022 0.000 1.404 112 R HN 0.501 nan 8.270 nan 0.000 0.580 113 Q N -1.120 118.681 119.800 0.002 0.000 1.752 113 Q HA 0.077 4.417 4.340 -0.000 0.000 0.169 113 Q C 0.484 176.480 176.000 -0.007 0.000 0.747 113 Q CA -0.047 55.754 55.803 -0.003 0.000 0.814 113 Q CB 0.665 29.401 28.738 -0.004 0.000 1.218 113 Q HN 0.272 nan 8.270 nan 0.000 0.384 114 Q N -0.262 119.534 119.800 -0.007 0.000 2.211 114 Q HA 0.181 4.521 4.340 -0.000 0.000 0.242 114 Q C 0.017 176.013 176.000 -0.007 0.000 0.825 114 Q CA 0.312 56.109 55.803 -0.010 0.000 0.951 114 Q CB 1.022 29.752 28.738 -0.014 0.000 1.130 114 Q HN 0.279 nan 8.270 nan 0.000 0.496 115 E N -0.144 120.054 120.200 -0.003 0.000 2.734 115 E HA 0.236 4.586 4.350 -0.000 0.000 0.211 115 E C 0.736 177.336 176.600 0.000 0.000 0.991 115 E CA -0.011 56.389 56.400 -0.001 0.000 1.065 115 E CB 1.034 30.736 29.700 0.003 0.000 1.047 115 E HN 0.171 nan 8.360 nan 0.000 0.470 116 I N -0.292 120.278 120.570 -0.001 0.000 4.456 116 I HA 0.155 4.325 4.170 -0.000 0.000 0.329 116 I C 1.476 177.591 176.117 -0.003 0.000 1.313 116 I CA 0.330 61.630 61.300 -0.001 0.000 1.205 116 I CB 0.794 38.795 38.000 0.001 0.000 1.179 116 I HN 0.046 nan 8.210 nan 0.000 0.419 117 A N -0.280 122.537 122.820 -0.005 0.000 2.358 117 A HA 0.134 4.454 4.320 -0.000 0.000 0.223 117 A C 1.997 179.577 177.584 -0.008 0.000 1.218 117 A CA 0.048 52.081 52.037 -0.007 0.000 0.942 117 A CB 0.233 19.227 19.000 -0.009 0.000 1.005 117 A HN 0.035 nan 8.150 nan 0.000 0.514 118 K N 0.434 120.830 120.400 -0.007 0.000 2.161 118 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 118 K C -0.020 176.577 176.600 -0.005 0.000 1.035 118 K CA 0.447 56.729 56.287 -0.007 0.000 0.970 118 K CB -0.133 32.362 32.500 -0.008 0.000 0.866 118 K HN 0.322 nan 8.250 nan 0.000 0.461 119 N N 1.987 120.685 118.700 -0.003 0.000 3.298 119 N HA 0.025 4.765 4.740 -0.000 0.000 0.292 119 N C -0.879 174.630 175.510 -0.002 0.000 1.271 119 N CA 0.024 53.073 53.050 -0.002 0.000 1.184 119 N CB 0.029 38.516 38.487 0.000 0.000 1.452 119 N HN 0.234 nan 8.380 nan 0.000 0.534 234 L N 0.237 121.460 121.223 0.001 0.000 4.491 234 L HA -0.284 4.056 4.340 -0.000 0.000 0.433 234 L C 0.517 177.389 176.870 0.003 0.000 1.135 234 L CA 1.570 56.411 54.840 0.002 0.000 0.971 234 L CB -1.577 40.483 42.059 0.002 0.000 1.949 234 L HN 0.831 nan 8.230 nan 0.000 0.953 235 I N -0.234 120.337 120.570 0.001 0.000 2.288 235 I HA -0.380 3.790 4.170 -0.000 0.000 0.206 235 I C 1.507 177.625 176.117 0.001 0.000 0.973 235 I CA 1.812 63.113 61.300 0.001 0.000 1.310 235 I CB -0.463 37.536 38.000 -0.001 0.000 1.026 235 I HN 0.588 nan 8.210 nan 0.000 0.380 236 N N 0.834 119.534 118.700 -0.000 0.000 2.650 236 N HA -0.163 4.577 4.740 -0.000 0.000 0.272 236 N C -2.102 173.408 175.510 0.000 0.000 1.058 236 N CA -0.434 52.616 53.050 -0.000 0.000 0.765 236 N CB -0.520 37.968 38.487 0.002 0.000 0.902 236 N HN 0.291 nan 8.380 nan 0.000 0.551 237 P HA -0.203 nan 4.420 nan 0.000 0.214 237 P C 0.979 178.277 177.300 -0.004 0.000 1.163 237 P CA 1.093 64.188 63.100 -0.008 0.000 0.889 237 P CB 0.139 31.825 31.700 -0.025 0.000 0.790 238 E N -0.304 119.893 120.200 -0.007 0.000 2.339 238 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 238 E C 1.763 178.366 176.600 0.005 0.000 1.015 238 E CA 1.144 57.542 56.400 -0.002 0.000 0.841 238 E CB -0.425 29.273 29.700 -0.004 0.000 0.754 238 E HN 0.421 nan 8.360 nan 0.000 0.508 239 E N 0.283 120.487 120.200 0.006 0.000 2.127 239 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 239 E C 1.224 177.834 176.600 0.016 0.000 0.964 239 E CA 0.312 56.718 56.400 0.010 0.000 0.832 239 E CB 0.092 29.797 29.700 0.007 0.000 0.790 239 E HN 0.085 nan 8.360 nan 0.000 0.465 240 L N 1.041 122.275 121.223 0.019 0.000 2.629 240 L HA 0.227 4.567 4.340 -0.000 0.000 0.230 240 L C 1.036 177.934 176.870 0.047 0.000 1.151 240 L CA 0.527 55.385 54.840 0.030 0.000 0.924 240 L CB 0.117 42.194 42.059 0.030 0.000 1.137 240 L HN -0.062 nan 8.230 nan 0.000 0.457 241 K N 0.057 120.483 120.400 0.042 0.000 2.469 241 K HA 0.144 4.464 4.320 -0.000 0.000 0.201 241 K C 0.614 177.248 176.600 0.057 0.000 1.028 241 K CA 0.154 56.478 56.287 0.062 0.000 1.170 241 K CB 0.422 32.944 32.500 0.037 0.000 0.874 241 K HN 0.112 nan 8.250 nan 0.000 0.507 242 Q N -0.296 119.531 119.800 0.044 0.000 1.906 242 Q HA 0.092 4.432 4.340 -0.000 0.000 0.199 242 Q C 0.417 176.435 176.000 0.030 0.000 0.816 242 Q CA 0.181 56.006 55.803 0.036 0.000 0.951 242 Q CB 0.561 29.315 28.738 0.028 0.000 1.246 242 Q HN -0.067 nan 8.270 nan 0.000 0.407 243 K N -1.471 118.948 120.400 0.032 0.000 2.474 243 K HA 0.472 4.792 4.320 -0.000 0.000 0.202 243 K C 1.236 177.850 176.600 0.024 0.000 1.248 243 K CA 1.122 57.424 56.287 0.025 0.000 0.946 243 K CB 0.282 32.796 32.500 0.022 0.000 1.102 243 K HN 0.085 nan 8.250 nan 0.000 0.541 244 A N 0.444 123.284 122.820 0.033 0.000 1.943 244 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 244 A C 1.937 179.528 177.584 0.012 0.000 1.181 244 A CA 0.708 52.760 52.037 0.025 0.000 0.653 244 A CB -0.342 18.685 19.000 0.045 0.000 0.833 244 A HN 0.223 nan 8.150 nan 0.000 0.451 245 I N -0.165 120.419 120.570 0.024 0.000 2.406 245 I HA -0.166 4.004 4.170 -0.000 0.000 0.249 245 I C 1.483 177.614 176.117 0.023 0.000 1.122 245 I CA 1.228 62.540 61.300 0.019 0.000 1.431 245 I CB -0.355 37.666 38.000 0.035 0.000 1.087 245 I HN 0.202 nan 8.210 nan 0.000 0.424 246 D N 1.125 121.540 120.400 0.025 0.000 2.265 246 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 246 D C 2.072 178.385 176.300 0.021 0.000 0.977 246 D CA 1.182 55.197 54.000 0.025 0.000 0.871 246 D CB 0.059 40.872 40.800 0.022 0.000 0.925 246 D HN 0.357 nan 8.370 nan 0.000 0.485 247 A N -0.174 122.654 122.820 0.014 0.000 1.835 247 A HA -0.060 4.260 4.320 -0.000 0.000 0.213 247 A C 2.386 179.974 177.584 0.006 0.000 1.210 247 A CA 0.800 52.842 52.037 0.008 0.000 0.605 247 A CB -0.829 18.172 19.000 0.002 0.000 0.860 247 A HN 0.087 nan 8.150 nan 0.000 0.447 248 V N 0.620 120.534 119.914 -0.001 0.000 2.231 248 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 248 V C 2.410 178.509 176.094 0.007 0.000 1.054 248 V CA 2.495 64.790 62.300 -0.008 0.000 1.015 248 V CB -1.125 30.684 31.823 -0.023 0.000 0.638 248 V HN 0.651 nan 8.190 nan 0.000 0.444 249 E N -0.746 119.470 120.200 0.026 0.000 2.169 249 E HA -0.360 3.990 4.350 -0.000 0.000 0.202 249 E C 2.160 178.813 176.600 0.089 0.000 1.016 249 E CA 2.056 58.492 56.400 0.060 0.000 0.817 249 E CB -0.058 29.687 29.700 0.075 0.000 0.736 249 E HN 0.599 nan 8.360 nan 0.000 0.462 250 Q N 0.162 119.996 119.800 0.057 0.000 2.514 250 Q HA 0.073 4.413 4.340 -0.000 0.000 0.208 250 Q C 0.007 176.026 176.000 0.031 0.000 0.938 250 Q CA 0.475 56.309 55.803 0.051 0.000 0.892 250 Q CB 0.615 29.366 28.738 0.021 0.000 1.050 250 Q HN -0.009 nan 8.270 nan 0.000 0.595 251 N N 1.398 120.107 118.700 0.015 0.000 2.663 251 N HA 0.394 5.134 4.740 -0.000 0.000 0.250 251 N C -0.972 174.534 175.510 -0.007 0.000 1.129 251 N CA 0.455 53.507 53.050 0.003 0.000 0.995 251 N CB 0.825 39.311 38.487 -0.002 0.000 1.324 251 N HN 0.304 nan 8.380 nan 0.000 0.512 252 G N 1.182 109.968 108.800 -0.023 0.000 2.741 252 G HA2 0.590 4.550 3.960 -0.000 0.000 0.293 252 G HA3 0.590 4.550 3.960 -0.000 0.000 0.293 252 G C -0.775 174.079 174.900 -0.076 0.000 1.457 252 G CA -0.438 44.632 45.100 -0.049 0.000 1.098 252 G HN 0.336 nan 8.290 nan 0.000 0.536 253 I N 2.427 122.993 120.570 -0.007 0.000 2.410 253 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 253 I C -0.454 175.674 176.117 0.018 0.000 1.009 253 I CA -1.015 60.316 61.300 0.051 0.000 1.111 253 I CB 2.178 40.324 38.000 0.243 0.000 1.262 253 I HN 0.116 nan 8.210 nan 0.000 0.443 254 V N 6.221 126.092 119.914 -0.072 0.000 2.435 254 V HA 0.399 4.519 4.120 -0.000 0.000 0.290 254 V C -0.680 175.528 176.094 0.190 0.000 1.030 254 V CA -0.690 61.607 62.300 -0.006 0.000 0.881 254 V CB 1.808 33.666 31.823 0.058 0.000 0.983 254 V HN 0.425 nan 8.190 nan 0.000 0.445 255 F N 5.561 125.439 119.950 -0.120 0.000 2.449 255 F HA 0.654 5.181 4.527 0.000 0.000 0.342 255 F C -0.200 175.584 175.800 -0.026 0.000 1.127 255 F CA -1.183 56.791 58.000 -0.043 0.000 0.975 255 F CB 1.344 40.282 39.000 -0.104 0.000 1.146 255 F HN 0.356 nan 8.300 nan 0.000 0.444 256 I N 5.353 125.689 120.570 -0.390 0.000 2.412 256 I HA 0.161 4.331 4.170 -0.000 0.000 0.279 256 I C -0.472 175.332 176.117 -0.521 0.000 1.063 256 I CA -0.640 60.467 61.300 -0.322 0.000 1.193 256 I CB 0.608 38.508 38.000 -0.166 0.000 1.370 256 I HN 0.459 nan 8.210 nan 0.000 0.479 257 D N 6.140 126.266 120.400 -0.457 0.000 2.372 257 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 257 D C 0.148 176.353 176.300 -0.157 0.000 1.121 257 D CA 0.467 54.265 54.000 -0.337 0.000 0.898 257 D CB 0.773 41.517 40.800 -0.093 0.000 1.202 257 D HN 0.356 nan 8.370 nan 0.000 0.428 258 E N 1.856 121.996 120.200 -0.100 0.000 2.596 258 E HA -0.246 4.104 4.350 -0.000 0.000 0.154 258 E C 0.446 177.041 176.600 -0.008 0.000 1.849 258 E CA 0.220 56.608 56.400 -0.020 0.000 0.629 258 E CB -0.970 28.735 29.700 0.008 0.000 1.066 258 E HN 0.580 nan 8.360 nan 0.000 0.334 259 I N 1.342 121.923 120.570 0.017 0.000 2.731 259 I HA -0.158 4.012 4.170 -0.000 0.000 0.260 259 I C 1.937 178.148 176.117 0.157 0.000 1.138 259 I CA 0.703 62.036 61.300 0.055 0.000 1.461 259 I CB 0.144 38.164 38.000 0.034 0.000 1.128 259 I HN 0.305 nan 8.210 nan 0.000 0.438 260 D N 1.363 121.967 120.400 0.341 0.000 2.191 260 D HA -0.300 4.340 4.640 -0.000 0.000 0.195 260 D C 1.356 177.679 176.300 0.038 0.000 1.003 260 D CA 1.163 55.303 54.000 0.234 0.000 0.867 260 D CB -0.746 40.223 40.800 0.282 0.000 0.926 260 D HN 0.305 nan 8.370 nan 0.000 0.450 261 K N 0.837 121.268 120.400 0.051 0.000 2.589 261 K HA -0.080 4.240 4.320 -0.000 0.000 0.195 261 K C 1.860 178.458 176.600 -0.003 0.000 1.042 261 K CA 0.433 56.729 56.287 0.014 0.000 0.940 261 K CB -0.369 32.141 32.500 0.017 0.000 0.776 261 K HN 0.629 nan 8.250 nan 0.000 0.487 262 I N -3.328 117.241 120.570 -0.002 0.000 3.707 262 I HA 0.197 4.367 4.170 -0.000 0.000 0.330 262 I C -0.327 175.773 176.117 -0.029 0.000 1.572 262 I CA -0.712 60.579 61.300 -0.014 0.000 1.104 262 I CB 0.159 38.153 38.000 -0.009 0.000 1.240 262 I HN -0.247 nan 8.210 nan 0.000 0.475 263 C N 2.153 121.420 119.300 -0.055 0.000 2.365 263 C HA 0.434 4.894 4.460 -0.000 0.000 0.349 263 C C 0.542 175.485 174.990 -0.077 0.000 1.191 263 C CA -0.802 58.165 59.018 -0.085 0.000 2.114 263 C CB 1.414 29.051 27.740 -0.172 0.000 2.367 263 C HN 0.528 nan 8.230 nan 0.000 0.530 264 K N 2.280 122.638 120.400 -0.070 0.000 2.451 264 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 264 K C -0.202 176.358 176.600 -0.066 0.000 1.020 264 K CA 0.339 56.591 56.287 -0.057 0.000 1.008 264 K CB 0.238 32.709 32.500 -0.049 0.000 0.917 264 K HN 0.756 nan 8.250 nan 0.000 0.478 270 G N 0.467 109.258 108.800 -0.016 0.000 2.784 270 G HA2 0.444 4.404 3.960 -0.000 0.000 0.208 270 G HA3 0.444 4.404 3.960 -0.000 0.000 0.208 270 G C 1.095 175.987 174.900 -0.012 0.000 1.120 270 G CA 0.488 45.579 45.100 -0.014 0.000 0.774 270 G HN 0.775 nan 8.290 nan 0.000 0.528 271 A N 0.925 123.738 122.820 -0.012 0.000 2.275 271 A HA 0.402 4.722 4.320 -0.000 0.000 0.212 271 A C 0.461 178.039 177.584 -0.010 0.000 1.201 271 A CA 0.929 52.960 52.037 -0.010 0.000 0.843 271 A CB 0.000 18.995 19.000 -0.009 0.000 0.873 271 A HN 0.369 nan 8.150 nan 0.000 0.492 272 D N -2.069 118.324 120.400 -0.012 0.000 2.823 272 D HA 0.266 4.906 4.640 -0.000 0.000 0.255 272 D C -0.038 176.254 176.300 -0.014 0.000 1.257 272 D CA -0.411 53.582 54.000 -0.012 0.000 0.803 272 D CB -0.081 40.712 40.800 -0.011 0.000 1.384 272 D HN -0.144 nan 8.370 nan 0.000 0.541 273 V N 0.664 120.569 119.914 -0.014 0.000 3.444 273 V HA -0.133 3.987 4.120 -0.000 0.000 0.271 273 V C 2.138 178.222 176.094 -0.016 0.000 1.188 273 V CA 1.498 63.788 62.300 -0.016 0.000 1.168 273 V CB -0.833 30.981 31.823 -0.015 0.000 0.810 273 V HN 0.659 nan 8.190 nan 0.000 0.500 274 S N 0.385 116.077 115.700 -0.014 0.000 2.507 274 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 274 S C 1.889 176.479 174.600 -0.016 0.000 0.988 274 S CA 0.625 58.817 58.200 -0.014 0.000 0.944 274 S CB -0.381 62.812 63.200 -0.011 0.000 0.762 274 S HN 0.625 nan 8.310 nan 0.000 0.526 275 R N 0.880 121.370 120.500 -0.018 0.000 2.189 275 R HA 0.129 4.469 4.340 -0.000 0.000 0.218 275 R C 2.190 178.476 176.300 -0.022 0.000 1.074 275 R CA 1.178 57.266 56.100 -0.019 0.000 0.991 275 R CB -0.106 30.181 30.300 -0.022 0.000 0.883 275 R HN 0.609 nan 8.270 nan 0.000 0.457 276 E N -0.329 119.858 120.200 -0.023 0.000 2.472 276 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 276 E C 1.591 178.178 176.600 -0.023 0.000 1.033 276 E CA 0.152 56.537 56.400 -0.024 0.000 0.886 276 E CB 0.370 30.056 29.700 -0.024 0.000 0.944 276 E HN 0.359 nan 8.360 nan 0.000 0.492 277 G N 0.499 109.287 108.800 -0.020 0.000 2.395 277 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 277 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 277 G C 1.544 176.431 174.900 -0.022 0.000 1.177 277 G CA 0.443 45.531 45.100 -0.019 0.000 0.794 277 G HN 0.151 nan 8.290 nan 0.000 0.532 278 V N 0.722 120.623 119.914 -0.022 0.000 2.261 278 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 278 V C 2.745 178.819 176.094 -0.033 0.000 1.047 278 V CA 2.277 64.563 62.300 -0.025 0.000 1.015 278 V CB -0.550 31.260 31.823 -0.022 0.000 0.642 278 V HN 0.470 nan 8.190 nan 0.000 0.446 279 Q N -0.854 118.926 119.800 -0.033 0.000 2.443 279 Q HA -0.260 4.080 4.340 -0.000 0.000 0.213 279 Q C 2.206 178.179 176.000 -0.046 0.000 0.982 279 Q CA 1.422 57.201 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 0.405 nan 8.270 nan 0.000 0.480 280 R N 0.033 120.510 120.500 -0.038 0.000 2.103 280 R HA 0.012 4.352 4.340 -0.000 0.000 0.212 280 R C 1.233 177.510 176.300 -0.039 0.000 1.107 280 R CA 1.266 57.344 56.100 -0.037 0.000 1.025 280 R CB 0.158 30.441 30.300 -0.027 0.000 0.929 280 R HN 0.232 nan 8.270 nan 0.000 0.456 281 D N 0.022 120.402 120.400 -0.034 0.000 2.350 281 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 281 D C 0.761 177.037 176.300 -0.040 0.000 0.968 281 D CA 0.659 54.642 54.000 -0.030 0.000 0.894 281 D CB 0.289 41.076 40.800 -0.021 0.000 0.909 281 D HN 0.107 nan 8.370 nan 0.000 0.520 282 L N 0.411 121.599 121.223 -0.059 0.000 2.628 282 L HA 0.096 4.436 4.340 -0.000 0.000 0.229 282 L C 1.569 178.358 176.870 -0.135 0.000 1.137 282 L CA 0.216 55.002 54.840 -0.090 0.000 0.909 282 L CB 0.246 42.246 42.059 -0.099 0.000 1.137 282 L HN -0.084 nan 8.230 nan 0.000 0.470 283 L N 0.260 121.423 121.223 -0.099 0.000 2.102 283 L HA 0.113 4.453 4.340 -0.000 0.000 0.202 283 L C -0.652 176.162 176.870 -0.093 0.000 1.076 283 L CA 1.544 56.320 54.840 -0.105 0.000 0.761 283 L CB -1.163 40.855 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 0.217 284 P C 1.690 178.979 177.300 -0.019 0.000 1.148 284 P CA 1.307 64.388 63.100 -0.030 0.000 0.828 284 P CB 0.049 31.739 31.700 -0.016 0.000 0.783 285 L N -1.086 120.115 121.223 -0.037 0.000 2.072 285 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 285 L C 2.347 179.222 176.870 0.010 0.000 1.079 285 L CA 1.524 56.385 54.840 0.035 0.000 0.752 285 L CB -1.606 40.482 42.059 0.048 0.000 0.906 285 L HN -0.060 nan 8.230 nan 0.000 0.436 286 V N -4.586 115.126 119.914 -0.338 0.000 3.129 286 V HA -0.039 4.081 4.120 -0.000 0.000 0.259 286 V C 1.963 178.024 176.094 -0.055 0.000 1.116 286 V CA 0.876 62.920 62.300 -0.427 0.000 1.127 286 V CB -0.451 31.007 31.823 -0.609 0.000 0.742 286 V HN 0.428 nan 8.190 nan 0.000 0.474 287 E N 1.657 121.829 120.200 -0.047 0.000 2.024 287 E HA 0.404 4.754 4.350 -0.000 0.000 0.190 287 E C 1.153 177.758 176.600 0.009 0.000 0.974 287 E CA 0.970 57.360 56.400 -0.015 0.000 0.810 287 E CB 0.110 29.794 29.700 -0.027 0.000 0.775 287 E HN 0.723 nan 8.360 nan 0.000 0.453 288 G N 0.684 109.492 108.800 0.014 0.000 2.151 288 G HA2 0.177 4.137 3.960 -0.000 0.000 0.183 288 G HA3 0.177 4.137 3.960 -0.000 0.000 0.183 288 G C -0.999 173.905 174.900 0.007 0.000 1.472 288 G CA -0.063 45.041 45.100 0.007 0.000 1.060 288 G HN 0.169 nan 8.290 nan 0.000 0.641 289 S N -0.164 115.548 115.700 0.020 0.000 2.903 289 S HA 0.909 5.379 4.470 -0.000 0.000 0.314 289 S C -0.518 174.096 174.600 0.023 0.000 1.177 289 S CA 0.005 58.216 58.200 0.019 0.000 0.859 289 S CB 1.837 65.049 63.200 0.020 0.000 1.265 289 S HN 0.955 nan 8.310 nan 0.000 0.584 290 T N 1.819 116.387 114.554 0.023 0.000 2.934 290 T HA 0.486 4.836 4.350 -0.000 0.000 0.328 290 T C -0.906 173.810 174.700 0.026 0.000 1.068 290 T CA -0.341 61.774 62.100 0.026 0.000 1.018 290 T CB 0.857 69.739 68.868 0.024 0.000 1.009 290 T HN 0.419 nan 8.240 nan 0.000 0.471 291 V N 3.594 123.525 119.914 0.030 0.000 2.546 291 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 291 V C 0.809 176.920 176.094 0.029 0.000 1.050 291 V CA -0.756 61.561 62.300 0.029 0.000 0.981 291 V CB 1.367 33.209 31.823 0.030 0.000 0.990 291 V HN 0.980 nan 8.190 nan 0.000 0.474 292 S N 2.501 118.218 115.700 0.029 0.000 2.464 292 S HA 0.404 4.874 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 -0.549 57.672 58.200 0.034 0.000 1.096 292 S CB 0.292 63.509 63.200 0.029 0.000 1.032 292 S HN 0.922 nan 8.310 nan 0.000 0.498 293 T N -0.480 114.106 114.554 0.053 0.000 2.824 293 T HA 0.385 4.735 4.350 -0.000 0.000 0.277 293 T C 0.647 175.422 174.700 0.124 0.000 0.975 293 T CA -1.063 61.082 62.100 0.075 0.000 0.966 293 T CB 0.574 69.473 68.868 0.051 0.000 1.054 293 T HN 0.689 nan 8.240 nan 0.000 0.533 294 K N -0.310 120.209 120.400 0.198 0.000 2.790 294 K HA 0.146 4.466 4.320 -0.000 0.000 0.229 294 K C -0.093 176.609 176.600 0.170 0.000 1.040 294 K CA 0.191 56.581 56.287 0.171 0.000 1.211 294 K CB -0.376 32.201 32.500 0.129 0.000 1.002 294 K HN 0.679 nan 8.250 nan 0.000 0.479 295 H N -0.841 118.235 119.070 0.010 0.000 3.794 295 H HA 0.291 4.847 4.556 -0.000 0.000 0.258 295 H C 0.475 175.810 175.328 0.011 0.000 1.120 295 H CA 0.255 56.309 56.048 0.010 0.000 1.166 295 H CB 1.864 31.632 29.762 0.010 0.000 1.517 295 H HN 0.479 nan 8.280 nan 0.000 0.615 296 G N 0.094 108.974 108.800 0.133 0.000 2.346 296 G HA2 0.088 4.048 3.960 -0.000 0.000 0.294 296 G HA3 0.088 4.048 3.960 -0.000 0.000 0.294 296 G C -1.365 173.574 174.900 0.064 0.000 1.294 296 G CA -0.984 44.162 45.100 0.077 0.000 0.962 296 G HN -0.030 nan 8.290 nan 0.000 0.508 297 M N 0.867 120.495 119.600 0.047 0.000 2.146 297 M HA 0.498 4.978 4.480 -0.000 0.000 0.352 297 M C 0.275 176.598 176.300 0.039 0.000 1.343 297 M CA -0.686 54.637 55.300 0.039 0.000 1.115 297 M CB 0.367 32.986 32.600 0.032 0.000 1.657 297 M HN 0.836 nan 8.290 nan 0.000 0.471 298 V N 5.159 125.093 119.914 0.034 0.000 2.384 298 V HA 0.396 4.516 4.120 -0.000 0.000 0.287 298 V C 0.023 176.137 176.094 0.033 0.000 1.020 298 V CA -0.737 61.582 62.300 0.031 0.000 0.850 298 V CB 1.489 33.322 31.823 0.017 0.000 0.987 298 V HN 0.929 nan 8.190 nan 0.000 0.436 299 K N 3.343 123.767 120.400 0.039 0.000 2.138 299 K HA 0.402 4.722 4.320 -0.000 0.000 0.251 299 K C 0.960 177.579 176.600 0.032 0.000 1.015 299 K CA 0.518 56.827 56.287 0.036 0.000 0.917 299 K CB 1.328 33.858 32.500 0.050 0.000 1.021 299 K HN 0.909 nan 8.250 nan 0.000 0.485 300 T N -2.444 112.121 114.554 0.019 0.000 3.010 300 T HA 0.050 4.400 4.350 -0.000 0.000 0.252 300 T C 0.956 175.654 174.700 -0.004 0.000 0.963 300 T CA 0.231 62.350 62.100 0.032 0.000 0.952 300 T CB -0.235 68.692 68.868 0.099 0.000 1.182 300 T HN 0.613 nan 8.240 nan 0.000 0.495 301 D N 1.921 122.266 120.400 -0.091 0.000 2.345 301 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 301 D C 1.440 177.586 176.300 -0.257 0.000 1.024 301 D CA 1.932 55.796 54.000 -0.227 0.000 0.893 301 D CB -0.276 40.248 40.800 -0.460 0.000 0.907 301 D HN 0.582 nan 8.370 nan 0.000 0.452 302 H N -0.805 118.294 119.070 0.049 0.000 2.551 302 H HA 0.239 4.795 4.556 -0.000 0.000 0.271 302 H C 1.011 176.330 175.328 -0.015 0.000 0.984 302 H CA -0.132 55.934 56.048 0.029 0.000 1.164 302 H CB 0.063 29.844 29.762 0.032 0.000 1.437 302 H HN 0.222 nan 8.280 nan 0.000 0.550 303 I N 1.030 121.601 120.570 0.000 0.000 3.437 303 I HA -0.063 4.107 4.170 -0.000 0.000 0.274 303 I C 0.515 176.496 176.117 -0.228 0.000 1.215 303 I CA -0.001 61.196 61.300 -0.173 0.000 1.215 303 I CB 0.700 38.461 38.000 -0.398 0.000 1.441 303 I HN 0.007 nan 8.210 nan 0.000 0.677 304 L N 2.637 123.643 121.223 -0.361 0.000 2.404 304 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 304 L C -1.497 175.194 176.870 -0.298 0.000 0.980 304 L CA -0.220 54.498 54.840 -0.203 0.000 0.836 304 L CB 1.248 43.281 42.059 -0.045 0.000 1.238 304 L HN 0.380 nan 8.230 nan 0.000 0.408 305 F N 5.451 125.447 119.950 0.077 0.000 2.443 305 F HA 0.579 5.106 4.527 -0.000 0.000 0.335 305 F C 0.393 176.253 175.800 0.099 0.000 1.104 305 F CA -0.604 57.443 58.000 0.078 0.000 1.013 305 F CB 1.843 40.865 39.000 0.036 0.000 1.136 305 F HN 0.221 nan 8.300 nan 0.000 0.470 306 I N 2.883 123.657 120.570 0.339 0.000 2.468 306 I HA 0.499 4.669 4.170 -0.000 0.000 0.284 306 I C -0.787 175.391 176.117 0.103 0.000 1.038 306 I CA -0.713 60.765 61.300 0.297 0.000 1.083 306 I CB 1.650 39.948 38.000 0.496 0.000 1.223 306 I HN 0.681 nan 8.210 nan 0.000 0.443 307 A N 4.751 127.551 122.820 -0.033 0.000 2.288 307 A HA 0.746 5.066 4.320 -0.000 0.000 0.320 307 A C 0.043 177.471 177.584 -0.260 0.000 1.217 307 A CA -0.459 51.446 52.037 -0.221 0.000 0.840 307 A CB 1.016 19.934 19.000 -0.136 0.000 1.179 307 A HN 0.701 nan 8.150 nan 0.000 0.504 308 S N 1.616 117.068 115.700 -0.412 0.000 2.608 308 S HA 0.890 5.360 4.470 -0.000 0.000 0.291 308 S C 0.026 174.491 174.600 -0.225 0.000 1.146 308 S CA -0.060 57.983 58.200 -0.260 0.000 1.043 308 S CB 1.645 64.717 63.200 -0.212 0.000 1.037 308 S HN 1.988 nan 8.310 nan 0.000 0.520 309 G N -0.440 108.232 108.800 -0.213 0.000 2.733 309 G HA2 0.617 4.577 3.960 -0.000 0.000 0.297 309 G HA3 0.617 4.577 3.960 -0.000 0.000 0.297 309 G C 0.167 175.020 174.900 -0.079 0.000 1.452 309 G CA -0.255 44.748 45.100 -0.162 0.000 0.940 309 G HN 1.051 nan 8.290 nan 0.000 0.547 310 A N 1.289 124.170 122.820 0.103 0.000 1.970 310 A HA 0.448 4.768 4.320 -0.000 0.000 0.216 310 A C 1.254 178.986 177.584 0.247 0.000 1.170 310 A CA 0.791 52.903 52.037 0.125 0.000 0.645 310 A CB -0.684 18.383 19.000 0.112 0.000 0.816 310 A HN 1.483 nan 8.150 nan 0.000 0.447 311 F N -0.195 119.758 119.950 0.005 0.000 2.970 311 F HA -0.349 4.178 4.527 -0.000 0.000 0.251 311 F C 1.827 177.631 175.800 0.007 0.000 0.993 311 F CA 0.479 58.481 58.000 0.003 0.000 0.869 311 F CB -1.173 37.829 39.000 0.003 0.000 0.762 311 F HN 0.664 nan 8.300 nan 0.000 0.817 312 Q N -0.643 119.239 119.800 0.137 0.000 2.165 312 Q HA -0.019 4.321 4.340 -0.000 0.000 0.197 312 Q C 1.932 177.945 176.000 0.021 0.000 0.952 312 Q CA 1.375 57.222 55.803 0.074 0.000 0.848 312 Q CB -0.337 28.438 28.738 0.063 0.000 0.931 312 Q HN 0.523 nan 8.270 nan 0.000 0.470 313 V N 0.491 120.400 119.914 -0.008 0.000 2.298 313 V HA 0.204 4.324 4.120 -0.000 0.000 0.226 313 V C 1.677 177.709 176.094 -0.103 0.000 1.053 313 V CA 0.567 62.839 62.300 -0.048 0.000 1.029 313 V CB -1.366 30.427 31.823 -0.051 0.000 0.659 313 V HN 0.383 nan 8.190 nan 0.000 0.470 314 A N 0.867 123.567 122.820 -0.200 0.000 2.311 314 A HA 0.651 4.971 4.320 -0.000 0.000 0.272 314 A C 0.646 177.993 177.584 -0.395 0.000 1.438 314 A CA -0.134 51.724 52.037 -0.299 0.000 0.819 314 A CB 0.122 18.887 19.000 -0.391 0.000 1.336 314 A HN 0.729 nan 8.150 nan 0.000 0.528 315 R N -2.258 117.953 120.500 -0.483 0.000 2.795 315 R HA 0.314 4.654 4.340 -0.000 0.000 0.268 315 R C -2.297 173.839 176.300 -0.273 0.000 1.041 315 R CA -1.590 54.321 56.100 -0.316 0.000 0.927 315 R CB 0.824 31.084 30.300 -0.066 0.000 1.235 315 R HN 0.320 nan 8.270 nan 0.000 0.463 316 P HA -0.240 nan 4.420 nan 0.000 0.213 316 P C 1.052 178.426 177.300 0.124 0.000 1.176 316 P CA 2.088 65.414 63.100 0.377 0.000 0.919 316 P CB 0.005 31.861 31.700 0.261 0.000 0.791 317 S N -1.324 114.410 115.700 0.057 0.000 2.488 317 S HA -0.181 4.289 4.470 -0.000 0.000 0.246 317 S C 1.033 175.621 174.600 -0.020 0.000 0.992 317 S CA 1.461 59.671 58.200 0.017 0.000 0.963 317 S CB -1.299 61.907 63.200 0.009 0.000 0.754 317 S HN 0.135 nan 8.310 nan 0.000 0.519 318 D N 1.193 121.554 120.400 -0.066 0.000 2.323 318 D HA 0.338 4.978 4.640 -0.000 0.000 0.239 318 D C -0.012 176.241 176.300 -0.078 0.000 1.129 318 D CA 0.153 54.093 54.000 -0.099 0.000 0.865 318 D CB -0.100 40.591 40.800 -0.181 0.000 0.913 318 D HN 0.455 nan 8.370 nan 0.000 0.517 319 L N 0.635 121.841 121.223 -0.029 0.000 2.322 319 L HA 0.444 4.784 4.340 -0.000 0.000 0.269 319 L C 0.675 177.540 176.870 -0.008 0.000 1.012 319 L CA -1.411 53.426 54.840 -0.006 0.000 0.815 319 L CB 1.810 43.895 42.059 0.044 0.000 1.295 319 L HN -0.071 nan 8.230 nan 0.000 0.438 320 I N -1.177 119.385 120.570 -0.013 0.000 2.845 320 I HA 0.022 4.192 4.170 -0.000 0.000 0.296 320 I C -1.762 174.349 176.117 -0.011 0.000 1.216 320 I CA -1.255 60.035 61.300 -0.016 0.000 1.438 320 I CB -0.108 37.879 38.000 -0.021 0.000 1.342 320 I HN 0.435 nan 8.210 nan 0.000 0.577 321 P HA -0.201 nan 4.420 nan 0.000 0.216 321 P C 1.186 178.481 177.300 -0.009 0.000 1.154 321 P CA 1.612 64.709 63.100 -0.006 0.000 0.865 321 P CB 0.185 31.881 31.700 -0.007 0.000 0.789 322 E N -0.731 119.460 120.200 -0.015 0.000 2.035 322 E HA -0.196 4.154 4.350 -0.000 0.000 0.204 322 E C 1.904 178.489 176.600 -0.025 0.000 1.025 322 E CA 1.282 57.670 56.400 -0.021 0.000 0.835 322 E CB -1.363 28.320 29.700 -0.028 0.000 0.764 322 E HN 0.113 nan 8.360 nan 0.000 0.457 323 L N 0.897 122.102 121.223 -0.030 0.000 2.131 323 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 323 L C 2.241 179.103 176.870 -0.012 0.000 1.092 323 L CA 1.599 56.418 54.840 -0.035 0.000 0.759 323 L CB -0.469 41.566 42.059 -0.039 0.000 0.903 323 L HN 0.185 nan 8.230 nan 0.000 0.435 324 Q N -1.158 118.643 119.800 0.002 0.000 2.181 324 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 324 Q C 2.009 178.016 176.000 0.012 0.000 0.980 324 Q CA 1.312 57.124 55.803 0.016 0.000 0.862 324 Q CB -0.378 28.371 28.738 0.019 0.000 0.905 324 Q HN 0.622 nan 8.270 nan 0.000 0.429 325 G N -0.252 108.550 108.800 0.004 0.000 2.986 325 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.213 325 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.213 325 G C 1.022 175.926 174.900 0.006 0.000 1.156 325 G CA -0.223 44.880 45.100 0.006 0.000 0.763 325 G HN 0.001 nan 8.290 nan 0.000 0.547 326 R N 0.185 120.684 120.500 -0.002 0.000 2.633 326 R HA 0.439 4.779 4.340 -0.000 0.000 0.348 326 R C -0.208 176.095 176.300 0.006 0.000 1.100 326 R CA -0.197 55.902 56.100 -0.001 0.000 1.068 326 R CB -0.119 30.165 30.300 -0.028 0.000 1.351 326 R HN 0.284 nan 8.270 nan 0.000 0.575 327 L N -0.004 121.228 121.223 0.015 0.000 2.806 327 L HA 0.252 4.592 4.340 -0.000 0.000 0.319 327 L C -1.926 174.961 176.870 0.027 0.000 1.307 327 L CA -0.883 53.972 54.840 0.024 0.000 0.710 327 L CB 1.974 44.038 42.059 0.007 0.000 1.093 327 L HN -0.163 nan 8.230 nan 0.000 0.546 328 P HA -0.089 nan 4.420 nan 0.000 0.220 328 P C 0.422 177.740 177.300 0.029 0.000 1.144 328 P CA 1.283 64.400 63.100 0.029 0.000 0.800 328 P CB 0.221 31.940 31.700 0.030 0.000 0.772 329 I N 0.665 121.256 120.570 0.034 0.000 2.312 329 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 329 I C 0.546 176.675 176.117 0.020 0.000 1.031 329 I CA -0.592 60.726 61.300 0.031 0.000 1.293 329 I CB 0.724 38.748 38.000 0.041 0.000 1.403 329 I HN -0.250 nan 8.210 nan 0.000 0.484 330 R N 6.055 126.564 120.500 0.015 0.000 2.275 330 R HA 0.430 4.770 4.340 -0.000 0.000 0.326 330 R C -0.915 175.387 176.300 0.003 0.000 0.973 330 R CA -0.675 55.426 56.100 0.002 0.000 0.854 330 R CB 1.894 32.200 30.300 0.009 0.000 1.156 330 R HN 0.407 nan 8.270 nan 0.000 0.487 331 V N 2.624 122.535 119.914 -0.004 0.000 2.398 331 V HA 0.270 4.390 4.120 -0.000 0.000 0.286 331 V C -0.228 175.863 176.094 -0.006 0.000 1.026 331 V CA -0.636 61.666 62.300 0.003 0.000 0.868 331 V CB 1.662 33.495 31.823 0.015 0.000 0.982 331 V HN 0.727 nan 8.190 nan 0.000 0.443 332 E N 6.760 126.962 120.200 0.003 0.000 2.055 332 E HA 0.418 4.768 4.350 -0.000 0.000 0.274 332 E C -0.657 175.949 176.600 0.011 0.000 0.949 332 E CA -0.531 55.872 56.400 0.004 0.000 0.775 332 E CB 0.888 30.596 29.700 0.012 0.000 1.097 332 E HN 0.718 nan 8.360 nan 0.000 0.404 333 L N 2.608 123.838 121.223 0.011 0.000 2.479 333 L HA 0.432 4.772 4.340 -0.000 0.000 0.249 333 L C 0.909 177.793 176.870 0.023 0.000 1.178 333 L CA -0.532 54.319 54.840 0.018 0.000 0.811 333 L CB 0.960 43.033 42.059 0.022 0.000 1.187 333 L HN 0.601 nan 8.230 nan 0.000 0.480 334 T N -2.301 112.268 114.554 0.025 0.000 2.926 334 T HA 0.724 5.074 4.350 -0.000 0.000 0.289 334 T C -0.333 174.394 174.700 0.045 0.000 1.054 334 T CA -0.740 61.379 62.100 0.033 0.000 1.015 334 T CB 1.906 70.790 68.868 0.026 0.000 1.167 334 T HN 0.712 nan 8.240 nan 0.000 0.526 335 A N 1.435 124.293 122.820 0.063 0.000 2.351 335 A HA 0.653 4.973 4.320 -0.000 0.000 0.257 335 A C 0.305 177.944 177.584 0.092 0.000 1.087 335 A CA -0.870 51.224 52.037 0.095 0.000 0.798 335 A CB -0.196 18.879 19.000 0.125 0.000 1.033 335 A HN 0.880 nan 8.150 nan 0.000 0.488 336 L N 2.446 123.757 121.223 0.145 0.000 2.313 336 L HA 0.294 4.634 4.340 -0.000 0.000 0.282 336 L C 1.010 177.985 176.870 0.174 0.000 1.092 336 L CA -0.368 54.568 54.840 0.160 0.000 0.831 336 L CB 0.638 42.798 42.059 0.167 0.000 1.159 336 L HN 0.897 nan 8.230 nan 0.000 0.442 337 S N 2.383 118.072 115.700 -0.018 0.000 2.671 337 S HA 0.496 4.966 4.470 -0.000 0.000 0.272 337 S C 1.193 175.491 174.600 -0.503 0.000 1.174 337 S CA -0.138 57.845 58.200 -0.361 0.000 1.004 337 S CB 1.466 64.529 63.200 -0.228 0.000 1.077 337 S HN 0.629 nan 8.310 nan 0.000 0.553 338 A N 0.753 123.067 122.820 -0.842 0.000 1.877 338 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 338 A C 2.348 179.843 177.584 -0.149 0.000 1.186 338 A CA 1.864 53.571 52.037 -0.550 0.000 0.620 338 A CB -1.751 17.040 19.000 -0.348 0.000 0.822 338 A HN 1.367 nan 8.150 nan 0.000 0.443 339 A N -0.518 122.235 122.820 -0.113 0.000 2.121 339 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 339 A C 1.472 179.057 177.584 0.002 0.000 1.154 339 A CA 1.632 53.647 52.037 -0.035 0.000 0.679 339 A CB -0.438 18.538 19.000 -0.041 0.000 0.795 339 A HN 0.447 nan 8.150 nan 0.000 0.458 340 D N -1.263 119.150 120.400 0.021 0.000 2.277 340 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 340 D C 0.969 177.273 176.300 0.005 0.000 0.962 340 D CA 0.736 54.742 54.000 0.010 0.000 0.865 340 D CB -0.209 40.587 40.800 -0.007 0.000 0.939 340 D HN 0.485 nan 8.370 nan 0.000 0.510 341 F N 0.699 120.596 119.950 -0.088 0.000 2.569 341 F HA 0.127 4.654 4.527 -0.000 0.000 0.295 341 F C 2.226 178.006 175.800 -0.033 0.000 1.115 341 F CA 0.234 58.207 58.000 -0.045 0.000 1.450 341 F CB 0.027 39.008 39.000 -0.032 0.000 1.107 341 F HN -0.075 nan 8.300 nan 0.000 0.563 342 E N 0.316 120.593 120.200 0.129 0.000 2.208 342 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 342 E C 2.076 178.692 176.600 0.025 0.000 0.988 342 E CA 0.817 57.254 56.400 0.061 0.000 0.828 342 E CB 0.220 29.940 29.700 0.034 0.000 0.763 342 E HN 0.375 nan 8.360 nan 0.000 0.478 343 R N -0.052 120.450 120.500 0.003 0.000 2.062 343 R HA 0.157 4.497 4.340 -0.000 0.000 0.218 343 R C 2.427 178.702 176.300 -0.041 0.000 1.161 343 R CA 0.725 56.811 56.100 -0.024 0.000 0.994 343 R CB -0.195 30.082 30.300 -0.037 0.000 0.888 343 R HN 0.155 nan 8.270 nan 0.000 0.442 344 I N 1.551 122.076 120.570 -0.075 0.000 2.761 344 I HA -0.232 3.938 4.170 -0.000 0.000 0.266 344 I C 1.602 177.696 176.117 -0.040 0.000 1.239 344 I CA 0.662 61.905 61.300 -0.096 0.000 1.451 344 I CB -0.018 37.856 38.000 -0.210 0.000 1.096 344 I HN 0.133 nan 8.210 nan 0.000 0.465 345 L N -0.202 121.019 121.223 -0.003 0.000 2.509 345 L HA -0.033 4.307 4.340 -0.000 0.000 0.222 345 L C 1.912 178.814 176.870 0.053 0.000 1.123 345 L CA 1.640 56.505 54.840 0.041 0.000 0.856 345 L CB -0.375 41.715 42.059 0.051 0.000 0.985 345 L HN 0.416 nan 8.230 nan 0.000 0.456 346 T N -6.792 107.775 114.554 0.021 0.000 3.464 346 T HA 0.061 4.411 4.350 -0.000 0.000 0.222 346 T C 1.428 176.104 174.700 -0.040 0.000 0.982 346 T CA 0.240 62.351 62.100 0.018 0.000 1.132 346 T CB -0.295 68.591 68.868 0.030 0.000 1.226 346 T HN 0.080 nan 8.240 nan 0.000 0.346 347 E N 2.431 122.593 120.200 -0.063 0.000 2.217 347 E HA -0.128 4.222 4.350 -0.000 0.000 0.219 347 E C -1.554 174.923 176.600 -0.205 0.000 1.070 347 E CA 1.488 57.817 56.400 -0.119 0.000 0.889 347 E CB -1.705 27.935 29.700 -0.100 0.000 0.768 347 E HN 0.442 nan 8.360 nan 0.000 0.465 348 P HA -0.002 nan 4.420 nan 0.000 0.271 348 P C -0.530 176.605 177.300 -0.276 0.000 1.216 348 P CA 0.334 63.278 63.100 -0.261 0.000 0.776 348 P CB 0.434 32.046 31.700 -0.146 0.000 0.881 349 H N 2.411 121.246 119.070 -0.391 0.000 2.886 349 H HA 0.194 4.750 4.556 -0.000 0.000 0.329 349 H C 1.242 176.498 175.328 -0.119 0.000 1.044 349 H CA 1.272 57.160 56.048 -0.266 0.000 1.456 349 H CB 0.076 29.645 29.762 -0.322 0.000 1.464 349 H HN 0.655 nan 8.280 nan 0.000 0.573 350 A N 2.747 125.629 122.820 0.103 0.000 3.031 350 A HA -0.226 4.094 4.320 -0.000 0.000 0.244 350 A C 1.111 178.732 177.584 0.062 0.000 1.341 350 A CA 0.735 52.819 52.037 0.078 0.000 0.943 350 A CB -2.307 16.756 19.000 0.105 0.000 1.122 350 A HN 0.807 nan 8.150 nan 0.000 0.760 351 S N -0.660 115.068 115.700 0.047 0.000 2.569 351 S HA 0.482 4.952 4.470 -0.000 0.000 0.274 351 S C 1.437 176.101 174.600 0.107 0.000 1.353 351 S CA -0.083 58.154 58.200 0.061 0.000 1.023 351 S CB 0.481 63.703 63.200 0.037 0.000 0.876 351 S HN 0.811 nan 8.310 nan 0.000 0.540 352 L N 1.321 122.632 121.223 0.146 0.000 2.013 352 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 352 L C 3.151 180.221 176.870 0.334 0.000 1.073 352 L CA 1.917 56.895 54.840 0.230 0.000 0.753 352 L CB -1.942 40.262 42.059 0.243 0.000 0.890 352 L HN 1.026 nan 8.230 nan 0.000 0.432 353 T N -2.526 112.220 114.554 0.319 0.000 2.635 353 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 353 T C 1.690 176.571 174.700 0.303 0.000 1.040 353 T CA 1.376 63.785 62.100 0.514 0.000 1.156 353 T CB -0.413 68.730 68.868 0.459 0.000 0.863 353 T HN 0.302 nan 8.240 nan 0.000 0.430 354 E N 1.629 121.929 120.200 0.168 0.000 2.031 354 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 354 E C 2.567 179.201 176.600 0.057 0.000 0.994 354 E CA 1.346 57.792 56.400 0.077 0.000 0.800 354 E CB -0.481 29.254 29.700 0.058 0.000 0.752 354 E HN 0.702 nan 8.360 nan 0.000 0.447 355 Q N -0.315 119.522 119.800 0.063 0.000 2.061 355 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 355 Q C 2.027 177.972 176.000 -0.092 0.000 0.984 355 Q CA 1.485 57.267 55.803 -0.035 0.000 0.846 355 Q CB -0.283 28.405 28.738 -0.084 0.000 0.902 355 Q HN 0.368 nan 8.270 nan 0.000 0.421 356 Y N 0.554 120.896 120.300 0.069 0.000 2.516 356 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 356 Y C 2.288 178.181 175.900 -0.012 0.000 1.131 356 Y CA 0.787 58.930 58.100 0.071 0.000 1.281 356 Y CB 0.137 38.708 38.460 0.185 0.000 1.013 356 Y HN 0.004 nan 8.280 nan 0.000 0.554 357 K N 0.132 120.562 120.400 0.049 0.000 2.025 357 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 357 K C 2.235 178.801 176.600 -0.058 0.000 1.049 357 K CA 1.184 57.413 56.287 -0.096 0.000 0.933 357 K CB -0.192 32.226 32.500 -0.137 0.000 0.714 357 K HN 0.217 nan 8.250 nan 0.000 0.438 358 A N 0.977 123.772 122.820 -0.040 0.000 1.968 358 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 358 A C 1.977 179.535 177.584 -0.043 0.000 1.169 358 A CA 0.823 52.835 52.037 -0.042 0.000 0.638 358 A CB -0.381 18.596 19.000 -0.038 0.000 0.812 358 A HN 0.306 nan 8.150 nan 0.000 0.446 359 L N -0.951 120.239 121.223 -0.055 0.000 2.465 359 L HA -0.007 4.333 4.340 -0.000 0.000 0.224 359 L C 1.865 178.728 176.870 -0.011 0.000 1.145 359 L CA 0.425 55.229 54.840 -0.060 0.000 0.834 359 L CB -0.163 41.810 42.059 -0.144 0.000 0.944 359 L HN 0.333 nan 8.230 nan 0.000 0.451 360 M N -1.713 117.891 119.600 0.007 0.000 2.333 360 M HA 0.182 4.662 4.480 -0.000 0.000 0.257 360 M C 1.924 178.218 176.300 -0.011 0.000 1.078 360 M CA 0.323 55.636 55.300 0.021 0.000 1.005 360 M CB -0.005 32.625 32.600 0.050 0.000 1.444 360 M HN 0.139 nan 8.290 nan 0.000 0.496 361 A N -0.254 122.551 122.820 -0.025 0.000 1.997 361 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 361 A C 1.857 179.427 177.584 -0.024 0.000 1.178 361 A CA 1.072 53.090 52.037 -0.032 0.000 0.698 361 A CB -0.558 18.418 19.000 -0.039 0.000 0.842 361 A HN 0.353 nan 8.150 nan 0.000 0.458 362 T N 0.236 114.777 114.554 -0.022 0.000 3.227 362 T HA 0.004 4.354 4.350 -0.000 0.000 0.257 362 T C 1.192 175.883 174.700 -0.014 0.000 1.162 362 T CA 0.896 62.985 62.100 -0.019 0.000 1.051 362 T CB -0.033 68.823 68.868 -0.020 0.000 0.953 362 T HN 0.369 nan 8.240 nan 0.000 0.535 363 E N -0.073 120.120 120.200 -0.013 0.000 2.490 363 E HA 0.215 4.565 4.350 -0.000 0.000 0.209 363 E C 1.498 178.089 176.600 -0.015 0.000 0.971 363 E CA 0.300 56.694 56.400 -0.011 0.000 0.988 363 E CB 0.740 30.439 29.700 -0.002 0.000 1.029 363 E HN 0.495 nan 8.360 nan 0.000 0.496 364 G N 0.976 109.765 108.800 -0.018 0.000 2.144 364 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 364 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 364 G C 0.185 175.071 174.900 -0.023 0.000 0.988 364 G CA 0.361 45.449 45.100 -0.020 0.000 0.659 364 G HN 0.103 nan 8.290 nan 0.000 0.522 365 V N 0.263 120.163 119.914 -0.024 0.000 2.815 365 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 365 V C 0.291 176.359 176.094 -0.044 0.000 1.064 365 V CA -0.945 61.337 62.300 -0.028 0.000 0.952 365 V CB 1.989 33.800 31.823 -0.019 0.000 1.020 365 V HN 0.373 nan 8.190 nan 0.000 0.439 366 N N 2.222 120.888 118.700 -0.055 0.000 2.361 366 N HA 0.730 5.470 4.740 -0.000 0.000 0.302 366 N C -1.324 174.120 175.510 -0.110 0.000 1.074 366 N CA -0.670 52.332 53.050 -0.080 0.000 0.850 366 N CB 1.790 40.236 38.487 -0.069 0.000 1.228 366 N HN 0.757 nan 8.380 nan 0.000 0.491 367 I N -0.110 120.355 120.570 -0.175 0.000 2.499 367 I HA 0.619 4.789 4.170 -0.000 0.000 0.288 367 I C -0.882 175.032 176.117 -0.338 0.000 1.048 367 I CA -1.061 60.087 61.300 -0.253 0.000 1.062 367 I CB 1.901 39.706 38.000 -0.326 0.000 1.238 367 I HN 0.360 nan 8.210 nan 0.000 0.426 368 A N 6.519 129.215 122.820 -0.206 0.000 2.260 368 A HA 0.683 5.003 4.320 -0.000 0.000 0.314 368 A C -0.947 176.697 177.584 0.101 0.000 1.257 368 A CA -0.390 51.583 52.037 -0.108 0.000 0.871 368 A CB 0.268 19.241 19.000 -0.045 0.000 1.166 368 A HN 0.774 nan 8.150 nan 0.000 0.522 369 F N 2.908 122.844 119.950 -0.025 0.000 2.300 369 F HA 0.161 4.688 4.527 -0.000 0.000 0.364 369 F C 1.347 177.145 175.800 -0.004 0.000 1.090 369 F CA -0.622 57.371 58.000 -0.011 0.000 1.200 369 F CB 1.249 40.253 39.000 0.007 0.000 1.493 369 F HN 0.659 nan 8.300 nan 0.000 0.518 370 T N 0.562 115.221 114.554 0.174 0.000 2.855 370 T HA -0.049 4.301 4.350 -0.000 0.000 0.314 370 T C 1.654 176.398 174.700 0.073 0.000 1.077 370 T CA 0.339 62.495 62.100 0.093 0.000 1.095 370 T CB 1.131 70.037 68.868 0.063 0.000 0.987 370 T HN 0.740 nan 8.240 nan 0.000 0.546 371 T N 0.785 115.370 114.554 0.051 0.000 2.777 371 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 371 T C 1.423 176.138 174.700 0.025 0.000 1.040 371 T CA 1.393 63.515 62.100 0.036 0.000 1.141 371 T CB -0.490 68.394 68.868 0.027 0.000 0.868 371 T HN 0.815 nan 8.240 nan 0.000 0.444 372 D N 1.989 122.404 120.400 0.025 0.000 2.392 372 D HA 0.144 4.784 4.640 -0.000 0.000 0.228 372 D C 1.498 177.809 176.300 0.019 0.000 1.003 372 D CA 0.736 54.749 54.000 0.020 0.000 0.917 372 D CB -0.391 40.421 40.800 0.021 0.000 0.890 372 D HN 0.635 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 0.330 4.650 4.320 -0.000 0.000 0.245 373 A C 1.816 179.383 177.584 -0.029 0.000 1.221 373 A CA -0.151 51.890 52.037 0.007 0.000 0.946 373 A CB 0.386 19.401 19.000 0.024 0.000 1.049 373 A HN 0.138 nan 8.150 nan 0.000 0.529 374 V N 0.023 119.926 119.914 -0.018 0.000 3.052 374 V HA -0.080 4.040 4.120 -0.000 0.000 0.254 374 V C 2.202 178.291 176.094 -0.008 0.000 1.100 374 V CA 1.626 63.908 62.300 -0.031 0.000 1.112 374 V CB -0.285 31.537 31.823 -0.002 0.000 0.738 374 V HN 0.468 nan 8.190 nan 0.000 0.469 375 K N 0.624 121.024 120.400 0.000 0.000 2.007 375 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 375 K C 1.509 178.110 176.600 0.002 0.000 1.047 375 K CA 0.998 57.288 56.287 0.006 0.000 0.937 375 K CB -0.119 32.385 32.500 0.006 0.000 0.718 375 K HN 0.317 nan 8.250 nan 0.000 0.438 376 K N 0.748 121.145 120.400 -0.004 0.000 2.706 376 K HA 0.078 4.398 4.320 -0.000 0.000 0.217 376 K C 0.901 177.489 176.600 -0.020 0.000 1.019 376 K CA 0.347 56.629 56.287 -0.008 0.000 1.181 376 K CB 0.153 32.651 32.500 -0.004 0.000 0.940 376 K HN 0.216 nan 8.250 nan 0.000 0.491 377 I N -1.786 118.771 120.570 -0.021 0.000 5.046 377 I HA 0.017 4.186 4.170 -0.000 0.000 0.341 377 I C 1.419 177.543 176.117 0.012 0.000 1.257 377 I CA 0.224 61.506 61.300 -0.031 0.000 1.421 377 I CB 0.758 38.707 38.000 -0.086 0.000 1.495 377 I HN 0.049 nan 8.210 nan 0.000 0.518 378 A N 0.155 122.994 122.820 0.030 0.000 2.085 378 A HA 0.045 4.365 4.320 -0.000 0.000 0.208 378 A C 1.938 179.512 177.584 -0.018 0.000 1.191 378 A CA 0.572 52.658 52.037 0.083 0.000 0.799 378 A CB -0.016 19.063 19.000 0.132 0.000 0.877 378 A HN 0.327 nan 8.150 nan 0.000 0.473 379 E N -0.208 119.989 120.200 -0.004 0.000 2.385 379 E HA 0.192 4.542 4.350 -0.000 0.000 0.194 379 E C 1.407 178.013 176.600 0.010 0.000 1.013 379 E CA 0.587 56.997 56.400 0.016 0.000 0.866 379 E CB 0.042 29.757 29.700 0.024 0.000 0.832 379 E HN 0.480 nan 8.360 nan 0.000 0.500 380 A N 0.002 122.812 122.820 -0.017 0.000 2.308 380 A HA 0.415 4.735 4.320 -0.000 0.000 0.217 380 A C 1.679 179.235 177.584 -0.047 0.000 1.216 380 A CA 0.621 52.640 52.037 -0.030 0.000 0.864 380 A CB 0.221 19.205 19.000 -0.027 0.000 0.902 380 A HN 0.279 nan 8.150 nan 0.000 0.499 381 A N -1.853 120.922 122.820 -0.075 0.000 2.259 381 A HA 0.397 4.717 4.320 -0.000 0.000 0.213 381 A C 1.479 178.927 177.584 -0.226 0.000 1.209 381 A CA 0.413 52.385 52.037 -0.107 0.000 0.910 381 A CB -0.276 18.701 19.000 -0.038 0.000 0.946 381 A HN 0.461 nan 8.150 nan 0.000 0.497 382 F N 1.003 120.677 119.950 -0.460 0.000 2.262 382 F HA 0.161 4.688 4.527 -0.000 0.000 0.292 382 F C 1.918 177.578 175.800 -0.233 0.000 1.081 382 F CA 1.057 58.779 58.000 -0.463 0.000 1.355 382 F CB -0.113 38.623 39.000 -0.439 0.000 1.069 382 F HN 0.185 nan 8.300 nan 0.000 0.506 383 R N 0.281 120.683 120.500 -0.163 0.000 2.303 383 R HA -0.071 4.269 4.340 -0.000 0.000 0.225 383 R C 1.297 177.482 176.300 -0.193 0.000 1.114 383 R CA 1.521 57.500 56.100 -0.202 0.000 1.007 383 R CB -0.833 29.412 30.300 -0.092 0.000 0.861 383 R HN 0.295 nan 8.270 nan 0.000 0.471 384 V N -0.535 119.277 119.914 -0.169 0.000 3.125 384 V HA 0.057 4.177 4.120 -0.000 0.000 0.249 384 V C 1.293 177.307 176.094 -0.132 0.000 1.113 384 V CA 1.264 63.491 62.300 -0.121 0.000 1.106 384 V CB -0.198 31.583 31.823 -0.070 0.000 0.768 384 V HN 0.401 nan 8.190 nan 0.000 0.468 385 N N 0.237 118.831 118.700 -0.176 0.000 2.457 385 N HA -0.111 4.629 4.740 -0.000 0.000 0.180 385 N C 1.639 177.030 175.510 -0.198 0.000 1.050 385 N CA 0.531 53.498 53.050 -0.138 0.000 0.906 385 N CB 0.202 38.647 38.487 -0.071 0.000 0.968 385 N HN 0.508 nan 8.380 nan 0.000 0.445 386 E N 1.089 121.091 120.200 -0.330 0.000 2.479 386 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 386 E C 0.124 176.611 176.600 -0.188 0.000 1.049 386 E CA 0.359 56.575 56.400 -0.307 0.000 0.870 386 E CB 0.319 29.737 29.700 -0.471 0.000 0.944 386 E HN 0.175 nan 8.360 nan 0.000 0.492 387 K N 0.061 120.372 120.400 -0.149 0.000 2.619 387 K HA 0.166 4.486 4.320 -0.000 0.000 0.201 387 K C -0.915 175.643 176.600 -0.069 0.000 1.090 387 K CA 0.055 56.282 56.287 -0.101 0.000 1.063 387 K CB 1.635 34.076 32.500 -0.098 0.000 0.810 387 K HN 0.017 nan 8.250 nan 0.000 0.506 388 T N -1.829 112.688 114.554 -0.062 0.000 2.684 388 T HA 0.064 4.414 4.350 -0.000 0.000 0.279 388 T C -1.322 173.363 174.700 -0.025 0.000 1.997 388 T CA -1.162 60.917 62.100 -0.034 0.000 0.938 388 T CB 0.516 69.368 68.868 -0.026 0.000 2.162 388 T HN -0.176 nan 8.240 nan 0.000 0.423 389 E N 2.045 122.241 120.200 -0.006 0.000 2.465 389 E HA 0.170 4.520 4.350 -0.000 0.000 0.260 389 E C 0.073 176.679 176.600 0.011 0.000 0.980 389 E CA 0.233 56.638 56.400 0.007 0.000 0.927 389 E CB 0.043 29.754 29.700 0.018 0.000 0.934 389 E HN 0.551 nan 8.360 nan 0.000 0.459 390 N N 4.128 122.842 118.700 0.023 0.000 3.083 390 N HA 0.073 4.813 4.740 -0.000 0.000 0.260 390 N C 0.538 176.093 175.510 0.075 0.000 1.163 390 N CA -0.178 52.900 53.050 0.047 0.000 1.060 390 N CB 0.036 38.556 38.487 0.055 0.000 1.345 390 N HN 0.507 nan 8.380 nan 0.000 0.515 391 I N -0.319 120.294 120.570 0.072 0.000 3.241 391 I HA 0.179 4.349 4.170 -0.000 0.000 0.280 391 I C 1.231 177.405 176.117 0.095 0.000 1.320 391 I CA 0.059 61.402 61.300 0.071 0.000 1.413 391 I CB -1.007 37.025 38.000 0.053 0.000 1.060 391 I HN 0.472 nan 8.210 nan 0.000 0.500 392 G N 1.596 110.494 108.800 0.163 0.000 2.525 392 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.248 392 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.248 392 G C 0.830 175.877 174.900 0.244 0.000 1.238 392 G CA 0.636 45.874 45.100 0.230 0.000 0.926 392 G HN 0.515 nan 8.290 nan 0.000 0.574 393 A N -0.353 122.482 122.820 0.024 0.000 1.903 393 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 393 A C 2.382 179.905 177.584 -0.103 0.000 1.191 393 A CA 2.819 54.776 52.037 -0.134 0.000 0.638 393 A CB -0.656 18.206 19.000 -0.228 0.000 0.823 393 A HN 0.931 nan 8.150 nan 0.000 0.451 394 R N -1.292 119.095 120.500 -0.189 0.000 2.244 394 R HA -0.226 4.114 4.340 -0.000 0.000 0.252 394 R C 2.266 178.502 176.300 -0.107 0.000 1.177 394 R CA 1.534 57.440 56.100 -0.324 0.000 1.004 394 R CB -0.319 29.894 30.300 -0.144 0.000 0.873 394 R HN 0.530 nan 8.270 nan 0.000 0.469 395 R N 1.304 121.835 120.500 0.052 0.000 2.081 395 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 395 R C 1.848 178.233 176.300 0.143 0.000 1.131 395 R CA 1.423 57.591 56.100 0.114 0.000 0.960 395 R CB -0.638 29.759 30.300 0.161 0.000 0.856 395 R HN 0.211 nan 8.270 nan 0.000 0.436 396 L N -0.437 120.907 121.223 0.202 0.000 2.013 396 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 396 L C 2.437 179.459 176.870 0.254 0.000 1.073 396 L CA 2.194 57.174 54.840 0.233 0.000 0.753 396 L CB -0.722 41.491 42.059 0.257 0.000 0.890 396 L HN 0.459 nan 8.230 nan 0.000 0.432 397 H N -0.882 118.263 119.070 0.125 0.000 2.289 397 H HA -0.214 4.342 4.556 -0.000 0.000 0.294 397 H C 2.421 177.811 175.328 0.104 0.000 1.095 397 H CA 1.746 57.872 56.048 0.129 0.000 1.256 397 H CB -0.292 29.543 29.762 0.120 0.000 1.359 397 H HN 0.500 nan 8.280 nan 0.000 0.487 398 T N -0.749 113.938 114.554 0.222 0.000 2.881 398 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 398 T C 2.145 176.895 174.700 0.085 0.000 1.068 398 T CA 1.224 63.403 62.100 0.130 0.000 1.131 398 T CB -0.781 68.143 68.868 0.094 0.000 0.871 398 T HN 0.076 nan 8.240 nan 0.000 0.479 399 V N 1.416 121.382 119.914 0.085 0.000 2.283 399 V HA -0.078 4.042 4.120 -0.000 0.000 0.243 399 V C 2.881 178.974 176.094 -0.002 0.000 1.039 399 V CA 1.534 63.857 62.300 0.038 0.000 1.016 399 V CB -0.635 31.215 31.823 0.046 0.000 0.650 399 V HN 0.365 nan 8.190 nan 0.000 0.449 400 M N -0.006 119.591 119.600 -0.004 0.000 2.080 400 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 400 M C 2.258 178.454 176.300 -0.173 0.000 1.068 400 M CA 1.865 57.083 55.300 -0.136 0.000 1.109 400 M CB -1.372 31.128 32.600 -0.167 0.000 1.342 400 M HN 0.421 nan 8.290 nan 0.000 0.405 401 E N 0.495 120.667 120.200 -0.046 0.000 2.187 401 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 401 E C 2.000 178.596 176.600 -0.008 0.000 1.004 401 E CA 1.639 58.044 56.400 0.010 0.000 0.813 401 E CB -0.132 29.623 29.700 0.091 0.000 0.736 401 E HN 0.265 nan 8.360 nan 0.000 0.468 402 R N -0.546 119.944 120.500 -0.016 0.000 2.127 402 R HA 0.050 4.390 4.340 -0.000 0.000 0.217 402 R C 2.043 178.323 176.300 -0.034 0.000 1.074 402 R CA 0.833 56.922 56.100 -0.018 0.000 0.991 402 R CB -0.620 29.670 30.300 -0.017 0.000 0.895 402 R HN 0.339 nan 8.270 nan 0.000 0.450 403 L N -0.138 121.051 121.223 -0.056 0.000 2.023 403 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 403 L C 1.201 178.072 176.870 0.002 0.000 1.073 403 L CA 1.719 56.533 54.840 -0.042 0.000 0.745 403 L CB -0.285 41.730 42.059 -0.072 0.000 0.900 403 L HN 0.161 nan 8.230 nan 0.000 0.435 404 M N -0.512 119.047 119.600 -0.068 0.000 2.654 404 M HA 0.052 4.532 4.480 -0.000 0.000 0.217 404 M C 1.015 177.352 176.300 0.062 0.000 1.183 404 M CA 0.302 55.597 55.300 -0.009 0.000 0.991 404 M CB -1.277 31.215 32.600 -0.181 0.000 1.749 404 M HN 0.239 nan 8.290 nan 0.000 0.475 405 D N 0.991 121.418 120.400 0.046 0.000 2.289 405 D HA -0.086 4.554 4.640 -0.000 0.000 0.207 405 D C 1.880 178.232 176.300 0.086 0.000 0.966 405 D CA 0.973 55.006 54.000 0.055 0.000 0.868 405 D CB 0.432 41.240 40.800 0.013 0.000 0.943 405 D HN 0.054 nan 8.370 nan 0.000 0.514 406 K N 0.289 120.750 120.400 0.101 0.000 2.202 406 K HA 0.077 4.397 4.320 -0.000 0.000 0.201 406 K C 2.130 178.842 176.600 0.187 0.000 1.051 406 K CA 0.085 56.451 56.287 0.133 0.000 0.977 406 K CB -0.063 32.496 32.500 0.099 0.000 0.792 406 K HN 0.289 nan 8.250 nan 0.000 0.469 407 I N 0.045 120.726 120.570 0.186 0.000 2.339 407 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 407 I C 2.013 178.230 176.117 0.166 0.000 1.096 407 I CA 0.879 62.282 61.300 0.171 0.000 1.408 407 I CB -0.202 37.897 38.000 0.166 0.000 1.092 407 I HN 0.012 nan 8.210 nan 0.000 0.423 408 S N 0.265 116.077 115.700 0.186 0.000 2.462 408 S HA -0.237 4.233 4.470 -0.000 0.000 0.243 408 S C 1.762 176.496 174.600 0.223 0.000 1.003 408 S CA 1.541 59.858 58.200 0.196 0.000 0.970 408 S CB -0.589 62.743 63.200 0.220 0.000 0.762 408 S HN 0.608 nan 8.310 nan 0.000 0.510 409 F N 2.254 122.243 119.950 0.065 0.000 2.220 409 F HA 0.287 4.814 4.527 -0.000 0.000 0.290 409 F C 1.507 177.333 175.800 0.042 0.000 1.080 409 F CA 1.067 59.097 58.000 0.049 0.000 1.318 409 F CB -0.283 38.743 39.000 0.043 0.000 1.063 409 F HN 0.205 nan 8.300 nan 0.000 0.498 410 S N 0.237 115.903 115.700 -0.057 0.000 2.835 410 S HA 0.647 5.117 4.470 -0.000 0.000 0.194 410 S C 0.581 175.145 174.600 -0.059 0.000 1.364 410 S CA -0.086 58.010 58.200 -0.173 0.000 1.167 410 S CB 0.273 63.424 63.200 -0.081 0.000 1.223 410 S HN 0.341 nan 8.310 nan 0.000 0.512 411 A N 1.213 124.002 122.820 -0.051 0.000 2.197 411 A HA 0.320 4.640 4.320 -0.000 0.000 0.210 411 A C 2.022 179.583 177.584 -0.038 0.000 1.180 411 A CA 0.384 52.410 52.037 -0.017 0.000 0.846 411 A CB -0.339 18.668 19.000 0.013 0.000 0.884 411 A HN 0.589 nan 8.150 nan 0.000 0.487 412 S N 0.899 116.556 115.700 -0.071 0.000 2.336 412 S HA -0.091 4.379 4.470 -0.000 0.000 0.216 412 S C 1.100 175.662 174.600 -0.064 0.000 1.032 412 S CA 1.289 59.449 58.200 -0.067 0.000 0.973 412 S CB -0.375 62.772 63.200 -0.087 0.000 0.888 412 S HN 0.549 nan 8.310 nan 0.000 0.455 413 D N 0.961 121.308 120.400 -0.087 0.000 2.392 413 D HA 0.078 4.718 4.640 -0.000 0.000 0.228 413 D C 0.033 176.307 176.300 -0.043 0.000 1.003 413 D CA 0.681 54.641 54.000 -0.067 0.000 0.917 413 D CB -0.122 40.627 40.800 -0.084 0.000 0.890 413 D HN 0.347 nan 8.370 nan 0.000 0.532 414 M N 0.563 120.141 119.600 -0.037 0.000 2.073 414 M HA 0.166 4.646 4.480 -0.000 0.000 0.218 414 M C -0.636 175.653 176.300 -0.019 0.000 0.949 414 M CA -0.646 54.642 55.300 -0.021 0.000 0.722 414 M CB 1.016 33.610 32.600 -0.010 0.000 1.762 414 M HN -0.270 nan 8.290 nan 0.000 0.348 415 N N 0.537 119.225 118.700 -0.020 0.000 2.498 415 N HA 0.576 5.316 4.740 -0.000 0.000 0.287 415 N C 0.829 176.328 175.510 -0.017 0.000 1.097 415 N CA 1.180 54.218 53.050 -0.019 0.000 0.973 415 N CB 1.236 39.711 38.487 -0.020 0.000 1.153 415 N HN 0.693 nan 8.380 nan 0.000 0.472 416 G N 1.193 109.982 108.800 -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 -0.519 174.369 174.900 -0.019 0.000 1.067 416 G CA 0.091 45.179 45.100 -0.019 0.000 0.902 416 G HN 0.636 nan 8.290 nan 0.000 0.500 417 Q N -0.780 119.007 119.800 -0.021 0.000 2.387 417 Q HA 0.657 4.997 4.340 -0.000 0.000 0.273 417 Q C -0.640 175.341 176.000 -0.033 0.000 1.089 417 Q CA -0.635 55.155 55.803 -0.022 0.000 0.824 417 Q CB 2.040 30.768 28.738 -0.016 0.000 1.367 417 Q HN 0.167 nan 8.270 nan 0.000 0.443 418 T N 1.517 116.049 114.554 -0.035 0.000 2.963 418 T HA 0.373 4.723 4.350 -0.000 0.000 0.343 418 T C -0.640 174.028 174.700 -0.053 0.000 1.146 418 T CA -0.353 61.718 62.100 -0.048 0.000 1.016 418 T CB 0.444 69.286 68.868 -0.042 0.000 1.046 418 T HN 0.223 nan 8.240 nan 0.000 0.496 419 V N 4.178 124.048 119.914 -0.073 0.000 2.472 419 V HA 0.412 4.532 4.120 -0.000 0.000 0.290 419 V C 0.316 176.330 176.094 -0.134 0.000 1.037 419 V CA -1.182 61.060 62.300 -0.097 0.000 0.908 419 V CB 1.468 33.224 31.823 -0.113 0.000 0.985 419 V HN 0.701 nan 8.190 nan 0.000 0.454 420 N N 3.837 122.465 118.700 -0.120 0.000 2.444 420 N HA 0.413 5.153 4.740 -0.000 0.000 0.271 420 N C -0.679 174.721 175.510 -0.183 0.000 1.069 420 N CA -0.137 52.854 53.050 -0.099 0.000 0.965 420 N CB 1.845 40.308 38.487 -0.040 0.000 1.092 420 N HN 0.584 nan 8.380 nan 0.000 0.476 421 I N 3.391 123.896 120.570 -0.109 0.000 2.307 421 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 421 I C -0.051 176.104 176.117 0.064 0.000 1.054 421 I CA -0.490 60.741 61.300 -0.115 0.000 1.218 421 I CB 0.306 38.372 38.000 0.109 0.000 1.398 421 I HN 0.532 nan 8.210 nan 0.000 0.475 422 D N 4.896 125.352 120.400 0.095 0.000 2.712 422 D HA 0.454 5.094 4.640 -0.000 0.000 0.252 422 D C 0.979 177.348 176.300 0.114 0.000 1.123 422 D CA -0.530 53.526 54.000 0.094 0.000 1.109 422 D CB 0.558 41.400 40.800 0.070 0.000 1.313 422 D HN 0.262 nan 8.370 nan 0.000 0.629 423 A N 0.296 123.160 122.820 0.073 0.000 1.852 423 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 423 A C 2.202 179.825 177.584 0.065 0.000 1.215 423 A CA 3.523 55.593 52.037 0.055 0.000 0.641 423 A CB -1.686 17.336 19.000 0.036 0.000 0.838 423 A HN 0.823 nan 8.150 nan 0.000 0.450 424 A N -2.482 120.380 122.820 0.070 0.000 2.076 424 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 424 A C 2.067 179.700 177.584 0.082 0.000 1.160 424 A CA 1.879 53.954 52.037 0.062 0.000 0.653 424 A CB -0.663 18.373 19.000 0.061 0.000 0.801 424 A HN 0.839 nan 8.150 nan 0.000 0.455 425 Y N -0.238 120.067 120.300 0.009 0.000 2.262 425 Y HA -0.022 4.528 4.550 -0.000 0.000 0.295 425 Y C 2.257 178.157 175.900 -0.000 0.000 1.121 425 Y CA 1.495 59.602 58.100 0.012 0.000 1.144 425 Y CB -0.059 38.417 38.460 0.027 0.000 1.043 425 Y HN 0.041 nan 8.280 nan 0.000 0.528 426 V N 0.948 120.940 119.914 0.130 0.000 2.332 426 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 426 V C 2.652 178.701 176.094 -0.075 0.000 1.055 426 V CA 1.790 64.103 62.300 0.022 0.000 1.038 426 V CB -1.711 30.133 31.823 0.033 0.000 0.651 426 V HN 0.555 nan 8.190 nan 0.000 0.450 427 A N -0.134 122.656 122.820 -0.050 0.000 1.834 427 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 427 A C 1.947 179.473 177.584 -0.096 0.000 1.203 427 A CA 1.966 53.968 52.037 -0.058 0.000 0.621 427 A CB -0.799 18.182 19.000 -0.032 0.000 0.841 427 A HN 0.505 nan 8.150 nan 0.000 0.446 428 D N -0.271 120.057 120.400 -0.120 0.000 2.644 428 D HA 0.329 4.969 4.640 -0.000 0.000 0.252 428 D C 1.057 177.221 176.300 -0.227 0.000 1.254 428 D CA 0.675 54.591 54.000 -0.140 0.000 0.884 428 D CB -0.007 40.725 40.800 -0.114 0.000 1.034 428 D HN 0.350 nan 8.370 nan 0.000 0.473 429 A N -0.541 122.140 122.820 -0.232 0.000 1.999 429 A HA 0.126 4.446 4.320 -0.000 0.000 0.200 429 A C 1.904 179.404 177.584 -0.140 0.000 1.363 429 A CA 0.077 51.957 52.037 -0.262 0.000 0.844 429 A CB 0.024 18.835 19.000 -0.315 0.000 0.954 429 A HN 0.309 nan 8.150 nan 0.000 0.481 430 L N -3.898 117.263 121.223 -0.104 0.000 2.630 430 L HA 0.758 5.098 4.340 -0.000 0.000 0.180 430 L C 1.372 178.207 176.870 -0.058 0.000 1.221 430 L CA 0.438 55.237 54.840 -0.069 0.000 0.853 430 L CB -0.682 41.344 42.059 -0.055 0.000 1.172 430 L HN 0.541 nan 8.230 nan 0.000 0.508 431 G N 0.487 109.254 108.800 -0.054 0.000 2.272 431 G HA2 0.085 4.045 3.960 -0.000 0.000 0.068 431 G HA3 0.085 4.045 3.960 -0.000 0.000 0.068 431 G C -1.574 173.304 174.900 -0.038 0.000 1.073 431 G CA -0.027 45.046 45.100 -0.044 0.000 1.154 431 G HN 0.651 nan 8.290 nan 0.000 0.429 432 E N -0.735 119.445 120.200 -0.033 0.000 2.290 432 E HA 0.608 4.958 4.350 -0.000 0.000 0.274 432 E C -1.501 175.081 176.600 -0.030 0.000 0.889 432 E CA -0.995 55.386 56.400 -0.031 0.000 0.760 432 E CB 2.787 32.470 29.700 -0.028 0.000 1.206 432 E HN 0.521 nan 8.360 nan 0.000 0.419 433 V N 2.945 122.839 119.914 -0.034 0.000 2.357 433 V HA 0.432 4.552 4.120 -0.000 0.000 0.284 433 V C -0.314 175.757 176.094 -0.038 0.000 1.018 433 V CA -0.607 61.672 62.300 -0.034 0.000 0.841 433 V CB 1.216 33.016 31.823 -0.038 0.000 0.991 433 V HN 0.621 nan 8.190 nan 0.000 0.437 434 V N 3.237 123.131 119.914 -0.033 0.000 3.074 434 V HA 0.438 4.558 4.120 -0.000 0.000 0.314 434 V C 0.016 176.091 176.094 -0.033 0.000 1.117 434 V CA -1.128 61.151 62.300 -0.035 0.000 1.014 434 V CB 2.361 34.166 31.823 -0.030 0.000 1.057 434 V HN 0.886 nan 8.190 nan 0.000 0.438 435 E N 1.667 121.845 120.200 -0.037 0.000 2.452 435 E HA -0.029 4.321 4.350 -0.000 0.000 0.261 435 E C 0.765 177.350 176.600 -0.025 0.000 0.987 435 E CA 0.364 56.743 56.400 -0.035 0.000 0.926 435 E CB 0.489 30.164 29.700 -0.042 0.000 0.934 435 E HN 0.708 nan 8.360 nan 0.000 0.452 436 N N 2.453 121.143 118.700 -0.016 0.000 2.067 436 N HA -0.342 4.398 4.740 -0.000 0.000 0.190 436 N C 1.124 176.630 175.510 -0.006 0.000 1.013 436 N CA 2.304 55.352 53.050 -0.003 0.000 0.892 436 N CB 0.081 38.576 38.487 0.013 0.000 1.067 436 N HN 0.575 nan 8.380 nan 0.000 0.641 437 E N -1.594 118.601 120.200 -0.010 0.000 1.916 437 E HA -0.025 4.325 4.350 -0.000 0.000 0.163 437 E C 0.218 176.794 176.600 -0.040 0.000 0.816 437 E CA 0.768 57.158 56.400 -0.016 0.000 1.258 437 E CB -1.087 28.615 29.700 0.004 0.000 2.604 437 E HN 0.456 nan 8.360 nan 0.000 0.627 438 D N 1.137 121.509 120.400 -0.048 0.000 3.609 438 D HA -0.358 4.282 4.640 -0.000 0.000 0.548 438 D C 1.645 177.783 176.300 -0.270 0.000 1.197 438 D CA 3.731 57.645 54.000 -0.144 0.000 1.532 438 D CB -0.946 39.761 40.800 -0.155 0.000 0.415 438 D HN 0.400 nan 8.370 nan 0.000 0.646 439 L N -1.682 119.413 121.223 -0.212 0.000 1.952 439 L HA -0.231 4.109 4.340 -0.000 0.000 0.231 439 L C 2.381 179.168 176.870 -0.139 0.000 1.088 439 L CA 2.467 57.188 54.840 -0.199 0.000 0.802 439 L CB -1.563 40.424 42.059 -0.119 0.000 0.903 439 L HN 0.062 nan 8.230 nan 0.000 0.439 440 S N -0.684 114.976 115.700 -0.067 0.000 2.497 440 S HA -0.194 4.276 4.470 -0.000 0.000 0.260 440 S C 1.906 176.521 174.600 0.025 0.000 0.988 440 S CA 1.329 59.517 58.200 -0.019 0.000 0.967 440 S CB -0.482 62.714 63.200 -0.008 0.000 0.741 440 S HN 0.351 nan 8.310 nan 0.000 0.521 441 R N 0.631 121.162 120.500 0.051 0.000 2.024 441 R HA 0.167 4.507 4.340 -0.000 0.000 0.216 441 R C 0.580 177.070 176.300 0.317 0.000 1.259 441 R CA 0.880 57.113 56.100 0.221 0.000 1.001 441 R CB -0.599 29.964 30.300 0.438 0.000 0.881 441 R HN 0.518 nan 8.270 nan 0.000 0.459 442 F N 0.451 120.397 119.950 -0.007 0.000 2.664 442 F HA 0.561 5.088 4.527 -0.000 0.000 0.322 442 F C -0.570 175.226 175.800 -0.006 0.000 1.324 442 F CA -1.695 56.301 58.000 -0.006 0.000 1.154 442 F CB 0.271 39.267 39.000 -0.006 0.000 1.236 442 F HN -0.258 nan 8.300 nan 0.000 0.532 443 I N 3.905 124.474 120.570 -0.001 0.000 2.722 443 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 443 I C -0.745 175.364 176.117 -0.014 0.000 1.267 443 I CA -1.010 60.264 61.300 -0.043 0.000 1.036 443 I CB 2.309 40.236 38.000 -0.123 0.000 1.281 443 I HN 0.127 nan 8.210 nan 0.000 0.423 444 L N 0.000 121.219 121.223 -0.006 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 444 L CB 0.000 42.063 42.059 0.007 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502