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_A DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXIDDEA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA 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 0.000 174.584 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.231 58.200 0.051 0.000 1.107 2 S CB 0.000 63.364 63.200 0.273 0.000 0.593 3 E N 0.106 120.180 120.200 -0.211 0.000 2.398 3 E HA 0.442 4.792 4.350 -0.000 0.000 0.280 3 E C -1.218 175.195 176.600 -0.311 0.000 1.122 3 E CA -0.392 55.872 56.400 -0.227 0.000 0.873 3 E CB 0.348 29.917 29.700 -0.218 0.000 1.294 3 E HN 0.132 nan 8.360 nan 0.000 0.435 4 M N 0.442 119.918 119.600 -0.206 0.000 1.868 4 M HA 0.339 4.819 4.480 -0.000 0.000 0.227 4 M C 0.682 176.838 176.300 -0.240 0.000 1.334 4 M CA 0.290 55.479 55.300 -0.185 0.000 0.974 4 M CB 0.310 32.845 32.600 -0.109 0.000 1.303 4 M HN 0.703 nan 8.290 nan 0.000 0.446 5 T N -3.139 111.311 114.554 -0.173 0.000 2.901 5 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 5 T C -2.491 172.158 174.700 -0.084 0.000 1.084 5 T CA -1.910 60.096 62.100 -0.158 0.000 1.008 5 T CB 1.865 70.638 68.868 -0.159 0.000 1.170 5 T HN 0.253 nan 8.240 nan 0.000 0.509 6 P HA -0.209 nan 4.420 nan 0.000 0.212 6 P C 1.511 178.795 177.300 -0.027 0.000 1.128 6 P CA 1.595 64.680 63.100 -0.025 0.000 0.961 6 P CB 0.027 31.721 31.700 -0.011 0.000 0.782 7 R N -0.445 120.037 120.500 -0.029 0.000 2.152 7 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 7 R C 2.298 178.577 176.300 -0.034 0.000 1.117 7 R CA 1.518 57.602 56.100 -0.027 0.000 0.981 7 R CB -0.388 29.897 30.300 -0.024 0.000 0.870 7 R HN 0.209 nan 8.270 nan 0.000 0.451 8 E N 0.055 120.227 120.200 -0.048 0.000 2.107 8 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 8 E C 1.718 178.289 176.600 -0.048 0.000 0.982 8 E CA 1.092 57.460 56.400 -0.054 0.000 0.809 8 E CB 0.083 29.737 29.700 -0.077 0.000 0.756 8 E HN 0.375 nan 8.360 nan 0.000 0.459 9 I N -0.175 120.368 120.570 -0.046 0.000 2.277 9 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 9 I C 2.232 178.332 176.117 -0.028 0.000 1.094 9 I CA 0.382 61.659 61.300 -0.038 0.000 1.393 9 I CB -0.238 37.742 38.000 -0.032 0.000 1.078 9 I HN 0.020 nan 8.210 nan 0.000 0.417 10 V N 0.943 120.843 119.914 -0.023 0.000 2.250 10 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 10 V C 2.608 178.688 176.094 -0.023 0.000 1.060 10 V CA 2.442 64.731 62.300 -0.018 0.000 1.030 10 V CB -0.928 30.887 31.823 -0.014 0.000 0.643 10 V HN 0.410 nan 8.190 nan 0.000 0.445 11 S N -0.451 115.232 115.700 -0.029 0.000 2.369 11 S HA -0.352 4.118 4.470 -0.000 0.000 0.225 11 S C 2.010 176.582 174.600 -0.046 0.000 1.043 11 S CA 2.058 60.236 58.200 -0.036 0.000 1.074 11 S CB -0.505 62.673 63.200 -0.036 0.000 0.962 11 S HN 0.717 nan 8.310 nan 0.000 0.433 12 E N 1.285 121.461 120.200 -0.039 0.000 2.097 12 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 12 E C 1.860 178.463 176.600 0.005 0.000 1.000 12 E CA 1.249 57.631 56.400 -0.031 0.000 0.804 12 E CB -0.473 29.215 29.700 -0.020 0.000 0.740 12 E HN 0.542 nan 8.360 nan 0.000 0.454 13 L N 0.366 121.590 121.223 0.002 0.000 2.093 13 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 13 L C 2.002 178.884 176.870 0.020 0.000 1.085 13 L CA 1.227 56.081 54.840 0.023 0.000 0.755 13 L CB -0.465 41.592 42.059 -0.004 0.000 0.904 13 L HN 0.130 nan 8.230 nan 0.000 0.435 14 D N -0.020 120.368 120.400 -0.020 0.000 2.265 14 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 14 D C 2.185 178.433 176.300 -0.087 0.000 0.977 14 D CA 1.035 55.013 54.000 -0.036 0.000 0.871 14 D CB -0.002 40.775 40.800 -0.039 0.000 0.925 14 D HN 0.460 nan 8.370 nan 0.000 0.485 15 Q N -0.791 118.910 119.800 -0.164 0.000 2.224 15 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 15 Q C 1.076 176.774 176.000 -0.503 0.000 0.970 15 Q CA 1.084 56.623 55.803 -0.441 0.000 0.865 15 Q CB 0.123 28.410 28.738 -0.752 0.000 0.922 15 Q HN 0.516 nan 8.270 nan 0.000 0.445 16 H N -2.246 116.742 119.070 -0.137 0.000 3.058 16 H HA 0.234 4.790 4.556 -0.000 0.000 0.258 16 H C -0.533 174.769 175.328 -0.043 0.000 1.015 16 H CA -0.202 55.799 56.048 -0.078 0.000 1.210 16 H CB 0.904 30.618 29.762 -0.079 0.000 1.481 16 H HN -0.017 nan 8.280 nan 0.000 0.492 17 I N 1.534 122.150 120.570 0.077 0.000 2.493 17 I HA 0.180 4.350 4.170 -0.000 0.000 0.298 17 I C -0.594 175.540 176.117 0.029 0.000 0.998 17 I CA -0.709 60.619 61.300 0.047 0.000 1.137 17 I CB 1.772 39.789 38.000 0.029 0.000 1.310 17 I HN 0.013 nan 8.210 nan 0.000 0.445 18 I N 4.593 125.185 120.570 0.036 0.000 2.359 18 I HA 0.585 4.755 4.170 -0.000 0.000 0.294 18 I C 0.921 177.052 176.117 0.023 0.000 0.987 18 I CA 0.009 61.326 61.300 0.028 0.000 1.225 18 I CB 0.314 38.340 38.000 0.042 0.000 1.366 18 I HN 0.817 nan 8.210 nan 0.000 0.466 19 G N 6.392 115.200 108.800 0.013 0.000 2.569 19 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.259 19 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.259 19 G C -0.355 174.552 174.900 0.012 0.000 1.263 19 G CA -0.326 44.780 45.100 0.009 0.000 0.928 19 G HN 0.648 nan 8.290 nan 0.000 0.572 20 Q N -2.696 117.111 119.800 0.011 0.000 2.453 20 Q HA -0.142 4.198 4.340 -0.000 0.000 0.350 20 Q C 1.285 177.294 176.000 0.015 0.000 1.447 20 Q CA 1.933 57.746 55.803 0.017 0.000 0.968 20 Q CB -2.033 26.719 28.738 0.023 0.000 1.175 20 Q HN 2.067 nan 8.270 nan 0.000 0.354 21 A N 0.977 123.804 122.820 0.012 0.000 1.844 21 A HA -0.104 4.216 4.320 -0.000 0.000 0.212 21 A C 1.520 179.111 177.584 0.013 0.000 1.221 21 A CA 1.166 53.209 52.037 0.010 0.000 0.607 21 A CB -0.033 18.971 19.000 0.006 0.000 0.878 21 A HN 0.477 nan 8.150 nan 0.000 0.451 22 D N 0.798 121.206 120.400 0.014 0.000 2.170 22 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 22 D C 2.120 178.434 176.300 0.023 0.000 1.004 22 D CA 1.813 55.823 54.000 0.016 0.000 0.860 22 D CB -0.573 40.236 40.800 0.015 0.000 0.931 22 D HN 0.438 nan 8.370 nan 0.000 0.448 23 A N 1.162 123.999 122.820 0.028 0.000 1.865 23 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 23 A C 2.162 179.767 177.584 0.034 0.000 1.191 23 A CA 1.960 54.020 52.037 0.039 0.000 0.623 23 A CB -0.511 18.517 19.000 0.047 0.000 0.826 23 A HN 0.161 nan 8.150 nan 0.000 0.444 24 K N -0.879 119.535 120.400 0.023 0.000 2.032 24 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 24 K C 2.383 178.993 176.600 0.016 0.000 1.048 24 K CA 1.798 58.094 56.287 0.015 0.000 0.927 24 K CB -0.201 32.303 32.500 0.007 0.000 0.712 24 K HN 0.416 nan 8.250 nan 0.000 0.441 25 R N 0.352 120.861 120.500 0.015 0.000 2.103 25 R HA -0.230 4.110 4.340 -0.000 0.000 0.234 25 R C 2.292 178.605 176.300 0.023 0.000 1.132 25 R CA 1.854 57.962 56.100 0.015 0.000 0.925 25 R CB -0.575 29.733 30.300 0.013 0.000 0.842 25 R HN 0.285 nan 8.270 nan 0.000 0.430 26 A N 0.223 123.060 122.820 0.028 0.000 1.894 26 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 26 A C 2.256 179.866 177.584 0.044 0.000 1.237 26 A CA 2.765 54.824 52.037 0.037 0.000 0.660 26 A CB -1.332 17.694 19.000 0.043 0.000 0.835 26 A HN 0.403 nan 8.150 nan 0.000 0.461 27 V N -2.792 117.151 119.914 0.047 0.000 2.913 27 V HA 0.119 4.239 4.120 -0.000 0.000 0.260 27 V C 2.368 178.483 176.094 0.036 0.000 1.098 27 V CA 1.579 63.909 62.300 0.051 0.000 1.121 27 V CB -1.580 30.274 31.823 0.052 0.000 0.714 27 V HN 0.642 nan 8.190 nan 0.000 0.487 28 A N 2.583 125.418 122.820 0.025 0.000 1.826 28 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 28 A C 2.223 179.822 177.584 0.025 0.000 1.212 28 A CA 1.844 53.891 52.037 0.016 0.000 0.605 28 A CB -0.744 18.260 19.000 0.006 0.000 0.861 28 A HN 0.729 nan 8.150 nan 0.000 0.447 29 I N -1.809 118.778 120.570 0.029 0.000 2.236 29 I HA -0.274 3.896 4.170 -0.000 0.000 0.249 29 I C 2.351 178.498 176.117 0.050 0.000 1.102 29 I CA 1.989 63.312 61.300 0.038 0.000 1.365 29 I CB -0.740 37.281 38.000 0.036 0.000 1.051 29 I HN 0.244 nan 8.210 nan 0.000 0.420 30 A N 1.691 124.540 122.820 0.049 0.000 1.858 30 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 30 A C 2.297 179.916 177.584 0.059 0.000 1.190 30 A CA 1.946 54.017 52.037 0.057 0.000 0.617 30 A CB -0.988 18.049 19.000 0.061 0.000 0.827 30 A HN 0.528 nan 8.150 nan 0.000 0.443 31 L N -0.500 120.754 121.223 0.052 0.000 2.131 31 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 31 L C 2.286 179.199 176.870 0.072 0.000 1.092 31 L CA 2.179 57.050 54.840 0.052 0.000 0.759 31 L CB -0.734 41.344 42.059 0.032 0.000 0.903 31 L HN 0.387 nan 8.230 nan 0.000 0.435 32 R N 0.267 120.810 120.500 0.072 0.000 2.062 32 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 32 R C 2.045 178.456 176.300 0.186 0.000 1.136 32 R CA 1.653 57.822 56.100 0.114 0.000 0.948 32 R CB -0.917 29.431 30.300 0.081 0.000 0.845 32 R HN 0.410 nan 8.270 nan 0.000 0.430 33 N N 0.641 119.417 118.700 0.127 0.000 2.242 33 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 33 N C 1.652 177.215 175.510 0.089 0.000 1.005 33 N CA 1.308 54.420 53.050 0.104 0.000 0.877 33 N CB -0.254 38.272 38.487 0.064 0.000 0.983 33 N HN 0.181 nan 8.380 nan 0.000 0.439 34 R N -0.200 120.360 120.500 0.100 0.000 2.073 34 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 34 R C 2.076 178.435 176.300 0.099 0.000 1.134 34 R CA 1.555 57.696 56.100 0.067 0.000 0.952 34 R CB -0.643 29.699 30.300 0.069 0.000 0.850 34 R HN 0.409 nan 8.270 nan 0.000 0.433 35 W N 1.040 122.326 121.300 -0.023 0.000 2.388 35 W HA -0.117 4.543 4.660 -0.000 0.000 0.294 35 W C 1.651 178.158 176.519 -0.020 0.000 1.212 35 W CA 1.365 58.697 57.345 -0.020 0.000 1.271 35 W CB -0.048 29.404 29.460 -0.013 0.000 1.126 35 W HN -0.016 nan 8.180 nan 0.000 0.535 36 R N 0.327 120.827 120.500 -0.001 0.000 2.082 36 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 36 R C 1.796 177.921 176.300 -0.292 0.000 1.136 36 R CA 1.638 57.583 56.100 -0.259 0.000 0.935 36 R CB -0.801 29.506 30.300 0.011 0.000 0.842 36 R HN 0.171 nan 8.270 nan 0.000 0.430 37 R N 0.972 121.376 120.500 -0.160 0.000 2.747 37 R HA 0.002 4.342 4.340 -0.000 0.000 0.278 37 R C 0.621 176.804 176.300 -0.195 0.000 1.153 37 R CA 0.253 56.261 56.100 -0.153 0.000 1.206 37 R CB 0.282 30.509 30.300 -0.123 0.000 1.161 37 R HN 0.226 nan 8.270 nan 0.000 0.589 38 M N 0.049 119.549 119.600 -0.166 0.000 2.818 38 M HA -0.279 4.201 4.480 -0.000 0.000 0.194 38 M C -0.284 175.894 176.300 -0.204 0.000 0.586 38 M CA 1.835 57.045 55.300 -0.150 0.000 0.664 38 M CB -0.628 31.892 32.600 -0.133 0.000 2.418 38 M HN 0.898 nan 8.290 nan 0.000 0.517 39 Q N -0.689 118.963 119.800 -0.247 0.000 1.982 39 Q HA 0.457 4.797 4.340 -0.000 0.000 0.208 39 Q C -0.433 175.437 176.000 -0.217 0.000 0.751 39 Q CA -0.010 55.604 55.803 -0.316 0.000 0.914 39 Q CB 0.631 29.005 28.738 -0.607 0.000 1.207 39 Q HN 0.704 nan 8.270 nan 0.000 0.433 40 L N 0.922 122.047 121.223 -0.163 0.000 2.448 40 L HA 0.441 4.781 4.340 -0.000 0.000 0.258 40 L C 0.315 177.144 176.870 -0.069 0.000 1.104 40 L CA -1.002 53.774 54.840 -0.106 0.000 0.800 40 L CB 0.586 42.594 42.059 -0.085 0.000 1.241 40 L HN 0.044 nan 8.230 nan 0.000 0.472 41 Q N 0.514 120.287 119.800 -0.045 0.000 2.261 41 Q HA 0.032 4.372 4.340 -0.000 0.000 0.252 41 Q C 0.598 176.592 176.000 -0.010 0.000 0.915 41 Q CA -0.187 55.599 55.803 -0.028 0.000 0.915 41 Q CB 1.602 30.326 28.738 -0.024 0.000 1.204 41 Q HN 0.481 nan 8.270 nan 0.000 0.421 42 E N 3.570 123.767 120.200 -0.006 0.000 2.430 42 E HA -0.262 4.088 4.350 -0.000 0.000 0.243 42 E C -1.096 175.522 176.600 0.030 0.000 1.111 42 E CA 2.774 59.179 56.400 0.008 0.000 1.097 42 E CB -0.972 28.722 29.700 -0.009 0.000 0.941 42 E HN 0.533 nan 8.360 nan 0.000 0.473 43 P HA -0.142 nan 4.420 nan 0.000 0.214 43 P C 1.516 178.847 177.300 0.052 0.000 1.163 43 P CA 1.500 64.619 63.100 0.031 0.000 0.883 43 P CB -0.091 31.618 31.700 0.015 0.000 0.788 44 L N -1.636 119.607 121.223 0.034 0.000 2.270 44 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 44 L C 2.631 179.525 176.870 0.040 0.000 1.104 44 L CA 0.654 55.514 54.840 0.032 0.000 0.804 44 L CB -0.505 41.558 42.059 0.005 0.000 0.937 44 L HN -0.135 nan 8.230 nan 0.000 0.450 45 R N -0.677 119.845 120.500 0.037 0.000 2.211 45 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 45 R C 1.723 178.079 176.300 0.092 0.000 1.144 45 R CA 1.461 57.577 56.100 0.028 0.000 0.992 45 R CB -0.023 30.295 30.300 0.030 0.000 0.869 45 R HN 0.371 nan 8.270 nan 0.000 0.462 46 H N -1.293 117.804 119.070 0.045 0.000 2.885 46 H HA 0.188 4.744 4.556 -0.000 0.000 0.260 46 H C 1.347 176.770 175.328 0.159 0.000 0.985 46 H CA 0.084 56.222 56.048 0.149 0.000 1.210 46 H CB 0.759 30.588 29.762 0.112 0.000 1.466 46 H HN 0.079 nan 8.280 nan 0.000 0.493 47 E N 0.157 120.443 120.200 0.143 0.000 2.112 47 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 47 E C 0.316 176.958 176.600 0.070 0.000 0.979 47 E CA 0.301 56.753 56.400 0.086 0.000 0.814 47 E CB -0.070 29.667 29.700 0.061 0.000 0.762 47 E HN 0.115 nan 8.360 nan 0.000 0.460 48 V N 2.794 122.749 119.914 0.068 0.000 2.572 48 V HA 0.080 4.200 4.120 -0.000 0.000 0.291 48 V C -0.003 176.163 176.094 0.120 0.000 1.039 48 V CA 0.295 62.629 62.300 0.058 0.000 1.055 48 V CB 0.827 32.661 31.823 0.019 0.000 0.969 48 V HN 0.279 nan 8.190 nan 0.000 0.482 49 T N 4.969 119.582 114.554 0.097 0.000 2.912 49 T HA 0.685 5.035 4.350 -0.000 0.000 0.288 49 T C -2.673 172.091 174.700 0.106 0.000 1.030 49 T CA -2.018 60.163 62.100 0.134 0.000 1.020 49 T CB 1.498 70.399 68.868 0.055 0.000 1.056 49 T HN 0.567 nan 8.240 nan 0.000 0.480 50 P HA 0.092 nan 4.420 nan 0.000 0.266 50 P C -0.075 177.278 177.300 0.089 0.000 1.180 50 P CA -0.194 62.972 63.100 0.110 0.000 0.765 50 P CB 0.319 32.104 31.700 0.142 0.000 0.806 51 K N 2.014 122.460 120.400 0.077 0.000 3.095 51 K HA 0.167 4.487 4.320 -0.000 0.000 0.220 51 K C -0.253 176.391 176.600 0.073 0.000 1.216 51 K CA -0.548 55.777 56.287 0.064 0.000 1.167 51 K CB -0.741 31.789 32.500 0.050 0.000 1.199 51 K HN 0.395 nan 8.250 nan 0.000 0.458 52 N N 1.503 120.264 118.700 0.103 0.000 1.714 52 N HA -0.212 4.528 4.740 -0.000 0.000 0.351 52 N C 0.145 175.710 175.510 0.092 0.000 1.210 52 N CA 1.056 54.182 53.050 0.126 0.000 0.786 52 N CB 0.326 38.904 38.487 0.152 0.000 0.995 52 N HN 0.274 nan 8.380 nan 0.000 0.514 53 I N 1.167 121.800 120.570 0.105 0.000 2.562 53 I HA 0.353 4.523 4.170 -0.000 0.000 0.301 53 I C -0.068 176.095 176.117 0.078 0.000 1.003 53 I CA -0.994 60.356 61.300 0.084 0.000 1.127 53 I CB 1.647 39.706 38.000 0.098 0.000 1.304 53 I HN 0.256 nan 8.210 nan 0.000 0.446 54 L N 6.294 127.549 121.223 0.052 0.000 2.372 54 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 54 L C -0.950 175.953 176.870 0.055 0.000 0.989 54 L CA -0.269 54.599 54.840 0.046 0.000 0.841 54 L CB 1.202 43.261 42.059 0.000 0.000 1.225 54 L HN 0.503 nan 8.230 nan 0.000 0.414 55 M N 6.124 125.784 119.600 0.101 0.000 2.113 55 M HA 0.418 4.898 4.480 -0.000 0.000 0.352 55 M C -1.032 175.354 176.300 0.142 0.000 1.170 55 M CA -0.400 54.971 55.300 0.118 0.000 1.053 55 M CB 1.381 34.084 32.600 0.172 0.000 1.601 55 M HN 0.397 nan 8.290 nan 0.000 0.459 56 I N 2.650 123.286 120.570 0.109 0.000 2.362 56 I HA 0.755 4.925 4.170 -0.000 0.000 0.289 56 I C 0.428 176.623 176.117 0.129 0.000 0.994 56 I CA 0.054 61.449 61.300 0.158 0.000 1.158 56 I CB 1.740 39.769 38.000 0.048 0.000 1.315 56 I HN 0.813 nan 8.210 nan 0.000 0.451 57 G N 5.874 114.764 108.800 0.149 0.000 2.600 57 G HA2 0.714 4.674 3.960 -0.000 0.000 0.293 57 G HA3 0.714 4.674 3.960 -0.000 0.000 0.293 57 G C -3.302 171.649 174.900 0.086 0.000 1.408 57 G CA -1.036 44.123 45.100 0.099 0.000 0.782 57 G HN 0.262 nan 8.290 nan 0.000 0.482 58 P HA 0.391 nan 4.420 nan 0.000 0.302 58 P C -0.074 177.250 177.300 0.040 0.000 1.307 58 P CA -0.216 62.905 63.100 0.035 0.000 0.754 58 P CB 0.471 32.177 31.700 0.009 0.000 1.298 59 T N -0.141 114.430 114.554 0.028 0.000 2.884 59 T HA 0.404 4.754 4.350 -0.000 0.000 0.298 59 T C 0.709 175.435 174.700 0.044 0.000 0.998 59 T CA 0.530 62.650 62.100 0.034 0.000 1.124 59 T CB -0.391 68.490 68.868 0.023 0.000 0.931 59 T HN 0.815 nan 8.240 nan 0.000 0.531 60 G N 1.917 110.747 108.800 0.050 0.000 2.369 60 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.286 60 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.286 60 G C 0.467 175.410 174.900 0.070 0.000 0.938 60 G CA 0.354 45.486 45.100 0.053 0.000 1.271 60 G HN 1.164 nan 8.290 nan 0.000 0.488 61 V N -1.771 118.181 119.914 0.063 0.000 3.346 61 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 61 V C 1.632 177.757 176.094 0.053 0.000 1.457 61 V CA 0.660 62.996 62.300 0.059 0.000 1.069 61 V CB 0.008 31.854 31.823 0.038 0.000 0.944 61 V HN 2.071 nan 8.190 nan 0.000 0.449 62 G N 0.744 109.573 108.800 0.048 0.000 2.480 62 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.193 62 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.193 62 G C 0.894 175.806 174.900 0.020 0.000 1.004 62 G CA 0.202 45.319 45.100 0.028 0.000 0.696 62 G HN 0.330 nan 8.290 nan 0.000 0.478 63 K N 0.140 120.583 120.400 0.073 0.000 2.090 63 K HA -0.221 4.099 4.320 -0.000 0.000 0.218 63 K C 2.378 178.983 176.600 0.010 0.000 1.055 63 K CA 2.323 58.694 56.287 0.141 0.000 0.941 63 K CB -0.472 32.185 32.500 0.263 0.000 0.722 63 K HN 0.429 nan 8.250 nan 0.000 0.458 64 T N 0.833 115.308 114.554 -0.132 0.000 2.896 64 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 64 T C 1.665 176.142 174.700 -0.372 0.000 1.050 64 T CA 0.677 62.474 62.100 -0.506 0.000 1.140 64 T CB 0.005 68.659 68.868 -0.356 0.000 0.877 64 T HN 0.182 nan 8.240 nan 0.000 0.457 65 E N 1.266 121.341 120.200 -0.208 0.000 2.023 65 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 65 E C 2.266 178.737 176.600 -0.214 0.000 1.003 65 E CA 0.957 57.239 56.400 -0.197 0.000 0.809 65 E CB -0.495 29.143 29.700 -0.105 0.000 0.755 65 E HN 0.486 nan 8.360 nan 0.000 0.449 66 I N 1.102 121.591 120.570 -0.135 0.000 2.143 66 I HA -0.364 3.806 4.170 -0.000 0.000 0.245 66 I C 2.512 178.546 176.117 -0.139 0.000 1.068 66 I CA 1.569 62.810 61.300 -0.098 0.000 1.326 66 I CB -0.437 37.547 38.000 -0.026 0.000 1.028 66 I HN 0.047 nan 8.210 nan 0.000 0.412 67 A N 0.312 123.023 122.820 -0.182 0.000 1.873 67 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 67 A C 2.448 179.748 177.584 -0.472 0.000 1.186 67 A CA 1.534 53.475 52.037 -0.160 0.000 0.616 67 A CB -0.616 18.324 19.000 -0.100 0.000 0.823 67 A HN 0.305 nan 8.150 nan 0.000 0.442 68 R N -0.968 119.097 120.500 -0.725 0.000 2.096 68 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 68 R C 2.345 178.244 176.300 -0.670 0.000 1.127 68 R CA 1.160 56.604 56.100 -1.094 0.000 0.968 68 R CB -0.114 29.753 30.300 -0.722 0.000 0.861 68 R HN 0.319 nan 8.270 nan 0.000 0.440 69 R N 0.357 120.595 120.500 -0.437 0.000 2.073 69 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 69 R C 2.252 178.401 176.300 -0.252 0.000 1.120 69 R CA 0.700 56.593 56.100 -0.345 0.000 0.967 69 R CB -0.925 29.191 30.300 -0.308 0.000 0.862 69 R HN 0.215 nan 8.270 nan 0.000 0.436 70 L N 1.145 122.248 121.223 -0.200 0.000 1.990 70 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 70 L C 2.275 179.082 176.870 -0.105 0.000 1.072 70 L CA 2.288 57.063 54.840 -0.109 0.000 0.755 70 L CB -0.813 41.218 42.059 -0.046 0.000 0.889 70 L HN 0.177 nan 8.230 nan 0.000 0.432 71 A N -0.685 122.044 122.820 -0.152 0.000 1.892 71 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 71 A C 2.371 179.889 177.584 -0.110 0.000 1.188 71 A CA 2.248 54.230 52.037 -0.093 0.000 0.631 71 A CB -0.751 18.160 19.000 -0.148 0.000 0.822 71 A HN 0.454 nan 8.150 nan 0.000 0.447 72 K N 0.083 120.367 120.400 -0.193 0.000 2.032 72 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 72 K C 1.701 178.241 176.600 -0.100 0.000 1.048 72 K CA 1.809 58.005 56.287 -0.152 0.000 0.927 72 K CB -0.678 31.695 32.500 -0.211 0.000 0.712 72 K HN 0.566 nan 8.250 nan 0.000 0.441 73 L N -2.230 118.932 121.223 -0.102 0.000 2.552 73 L HA 0.306 4.646 4.340 -0.000 0.000 0.227 73 L C 1.442 178.286 176.870 -0.043 0.000 1.146 73 L CA 1.480 56.282 54.840 -0.064 0.000 0.858 73 L CB -0.221 41.802 42.059 -0.060 0.000 0.969 73 L HN 0.051 nan 8.230 nan 0.000 0.451 74 A N -0.219 122.578 122.820 -0.038 0.000 2.470 74 A HA 0.207 4.527 4.320 -0.000 0.000 0.251 74 A C 0.896 178.476 177.584 -0.007 0.000 1.245 74 A CA 0.135 52.162 52.037 -0.016 0.000 0.932 74 A CB -0.657 18.341 19.000 -0.003 0.000 1.037 74 A HN 0.521 nan 8.150 nan 0.000 0.522 75 N N -0.631 118.059 118.700 -0.017 0.000 2.686 75 N HA -0.162 4.578 4.740 -0.000 0.000 0.261 75 N C -0.285 175.229 175.510 0.007 0.000 1.001 75 N CA 0.821 53.866 53.050 -0.008 0.000 0.764 75 N CB -1.150 37.334 38.487 -0.004 0.000 0.898 75 N HN 0.812 nan 8.380 nan 0.000 0.544 76 A N 1.201 124.031 122.820 0.017 0.000 2.374 76 A HA 0.749 5.069 4.320 -0.000 0.000 0.317 76 A C -2.568 175.057 177.584 0.068 0.000 1.094 76 A CA -1.550 50.510 52.037 0.038 0.000 0.765 76 A CB 1.288 20.316 19.000 0.048 0.000 1.268 76 A HN 0.257 nan 8.150 nan 0.000 0.438 77 P HA 0.296 nan 4.420 nan 0.000 0.266 77 P C -1.080 176.290 177.300 0.116 0.000 1.215 77 P CA 0.600 63.738 63.100 0.063 0.000 0.763 77 P CB 0.018 31.730 31.700 0.020 0.000 0.806 78 F N 5.399 125.335 119.950 -0.023 0.000 2.579 78 F HA 0.782 5.309 4.527 0.000 0.000 0.324 78 F C -1.060 174.740 175.800 0.001 0.000 1.058 78 F CA -1.100 56.889 58.000 -0.019 0.000 0.944 78 F CB 1.374 40.355 39.000 -0.031 0.000 1.245 78 F HN 0.176 nan 8.300 nan 0.000 0.477 79 I N 3.553 123.550 120.570 -0.954 0.000 2.752 79 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 79 I C -2.037 173.702 176.117 -0.631 0.000 1.507 79 I CA -0.444 60.554 61.300 -0.504 0.000 1.038 79 I CB 1.951 39.831 38.000 -0.200 0.000 1.390 79 I HN 0.663 nan 8.210 nan 0.000 0.435 80 K N 6.647 126.934 120.400 -0.187 0.000 2.259 80 K HA 0.923 5.243 4.320 -0.000 0.000 0.252 80 K C -1.689 174.965 176.600 0.090 0.000 0.936 80 K CA -0.637 55.681 56.287 0.052 0.000 0.810 80 K CB 1.953 34.606 32.500 0.256 0.000 1.143 80 K HN 0.687 nan 8.250 nan 0.000 0.427 81 V N -0.165 119.824 119.914 0.125 0.000 2.851 81 V HA 0.474 4.594 4.120 -0.000 0.000 0.307 81 V C -0.914 175.236 176.094 0.094 0.000 1.129 81 V CA -1.037 61.327 62.300 0.107 0.000 0.932 81 V CB 1.741 33.670 31.823 0.176 0.000 1.024 81 V HN 0.757 nan 8.190 nan 0.000 0.426 82 E N 2.193 122.413 120.200 0.033 0.000 2.383 82 E HA 0.475 4.825 4.350 -0.000 0.000 0.264 82 E C 1.120 177.756 176.600 0.060 0.000 1.050 82 E CA 0.511 56.919 56.400 0.014 0.000 0.896 82 E CB 1.964 31.640 29.700 -0.041 0.000 0.982 82 E HN 0.996 nan 8.360 nan 0.000 0.424 83 A N 2.326 125.186 122.820 0.066 0.000 1.930 83 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 83 A C 1.873 179.556 177.584 0.166 0.000 1.176 83 A CA 1.696 53.822 52.037 0.148 0.000 0.632 83 A CB -0.536 18.493 19.000 0.048 0.000 0.819 83 A HN 0.646 nan 8.150 nan 0.000 0.445 84 T N -1.676 112.901 114.554 0.038 0.000 3.113 84 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 84 T C 1.540 176.196 174.700 -0.073 0.000 1.143 84 T CA 1.208 63.310 62.100 0.003 0.000 1.090 84 T CB -0.275 68.575 68.868 -0.029 0.000 0.922 84 T HN 0.547 nan 8.240 nan 0.000 0.521 85 K N 0.736 121.006 120.400 -0.216 0.000 2.360 85 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 85 K C 0.086 176.287 176.600 -0.665 0.000 1.046 85 K CA 0.850 56.825 56.287 -0.520 0.000 0.945 85 K CB -0.240 31.759 32.500 -0.835 0.000 0.750 85 K HN 0.520 nan 8.250 nan 0.000 0.464 86 F N 0.478 120.418 119.950 -0.017 0.000 2.708 86 F HA 0.206 4.733 4.527 -0.000 0.000 0.300 86 F C 0.471 176.260 175.800 -0.018 0.000 1.118 86 F CA -0.707 57.283 58.000 -0.016 0.000 1.307 86 F CB 0.317 39.307 39.000 -0.017 0.000 0.986 86 F HN -0.233 nan 8.300 nan 0.000 0.522 96 V N 3.809 123.676 119.914 -0.078 0.000 2.626 96 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 96 V C 1.070 177.066 176.094 -0.165 0.000 1.067 96 V CA 2.175 64.207 62.300 -0.446 0.000 1.081 96 V CB -0.089 31.370 31.823 -0.606 0.000 0.686 96 V HN 0.686 nan 8.190 nan 0.000 0.468 97 D N -0.043 120.321 120.400 -0.061 0.000 2.309 97 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 97 D C 2.343 178.661 176.300 0.030 0.000 0.968 97 D CA 1.440 55.431 54.000 -0.017 0.000 0.882 97 D CB -0.112 40.685 40.800 -0.005 0.000 0.918 97 D HN 0.650 nan 8.370 nan 0.000 0.503 98 S N 0.386 116.130 115.700 0.073 0.000 2.419 98 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 98 S C 2.175 176.838 174.600 0.106 0.000 1.019 98 S CA 0.493 58.756 58.200 0.104 0.000 0.982 98 S CB -0.585 62.712 63.200 0.160 0.000 0.789 98 S HN 0.283 nan 8.310 nan 0.000 0.490 99 I N 1.409 122.047 120.570 0.115 0.000 2.127 99 I HA -0.179 3.991 4.170 -0.000 0.000 0.241 99 I C 2.319 178.473 176.117 0.062 0.000 1.075 99 I CA 1.333 62.696 61.300 0.105 0.000 1.334 99 I CB -0.462 37.599 38.000 0.101 0.000 1.040 99 I HN 0.292 nan 8.210 nan 0.000 0.405 100 I N 0.418 121.022 120.570 0.056 0.000 2.286 100 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 100 I C 2.603 178.748 176.117 0.047 0.000 1.115 100 I CA 1.404 62.731 61.300 0.046 0.000 1.392 100 I CB -1.405 36.626 38.000 0.051 0.000 1.065 100 I HN 0.268 nan 8.210 nan 0.000 0.418 101 R N 1.166 121.699 120.500 0.054 0.000 2.088 101 R HA -0.205 4.135 4.340 -0.000 0.000 0.232 101 R C 1.995 178.337 176.300 0.069 0.000 1.136 101 R CA 2.172 58.309 56.100 0.062 0.000 0.926 101 R CB -0.166 30.167 30.300 0.053 0.000 0.837 101 R HN 0.265 nan 8.270 nan 0.000 0.429 102 D N 0.463 120.899 120.400 0.061 0.000 2.190 102 D HA -0.202 4.438 4.640 -0.000 0.000 0.200 102 D C 1.801 178.127 176.300 0.043 0.000 0.992 102 D CA 0.948 54.981 54.000 0.056 0.000 0.854 102 D CB -0.252 40.578 40.800 0.051 0.000 0.936 102 D HN 0.165 nan 8.370 nan 0.000 0.462 103 L N 0.800 122.040 121.223 0.028 0.000 1.994 103 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 103 L C 2.223 179.104 176.870 0.018 0.000 1.071 103 L CA 1.801 56.643 54.840 0.004 0.000 0.745 103 L CB -1.019 41.027 42.059 -0.022 0.000 0.892 103 L HN -0.056 nan 8.230 nan 0.000 0.431 104 T N -0.647 113.931 114.554 0.040 0.000 2.699 104 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 104 T C 1.542 176.264 174.700 0.036 0.000 1.036 104 T CA 1.638 63.767 62.100 0.049 0.000 1.147 104 T CB -0.435 68.501 68.868 0.113 0.000 0.862 104 T HN 0.376 nan 8.240 nan 0.000 0.446 105 D N 0.394 120.852 120.400 0.096 0.000 2.117 105 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 105 D C 2.347 178.665 176.300 0.030 0.000 0.987 105 D CA 1.058 55.124 54.000 0.110 0.000 0.829 105 D CB -0.388 40.485 40.800 0.122 0.000 0.961 105 D HN 0.295 nan 8.370 nan 0.000 0.460 106 S N -0.564 115.151 115.700 0.025 0.000 2.383 106 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 106 S C 2.030 176.627 174.600 -0.005 0.000 1.026 106 S CA 1.333 59.544 58.200 0.019 0.000 0.981 106 S CB -0.267 62.953 63.200 0.034 0.000 0.818 106 S HN 0.252 nan 8.310 nan 0.000 0.472 107 A N 1.580 124.387 122.820 -0.023 0.000 2.076 107 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 107 A C 2.147 179.684 177.584 -0.079 0.000 1.160 107 A CA 1.436 53.448 52.037 -0.042 0.000 0.653 107 A CB -0.506 18.466 19.000 -0.047 0.000 0.801 107 A HN 0.527 nan 8.150 nan 0.000 0.455 108 M N -0.515 119.012 119.600 -0.122 0.000 2.085 108 M HA -0.059 4.421 4.480 -0.000 0.000 0.258 108 M C 2.101 178.364 176.300 -0.061 0.000 1.089 108 M CA 1.940 57.153 55.300 -0.145 0.000 1.123 108 M CB -1.364 31.114 32.600 -0.203 0.000 1.284 108 M HN 0.511 nan 8.290 nan 0.000 0.421 109 K N 0.196 120.579 120.400 -0.029 0.000 2.189 109 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 109 K C 1.940 178.535 176.600 -0.009 0.000 1.046 109 K CA 1.425 57.707 56.287 -0.008 0.000 0.928 109 K CB -0.199 32.305 32.500 0.006 0.000 0.720 109 K HN 0.091 nan 8.250 nan 0.000 0.458 110 L N 0.366 121.582 121.223 -0.013 0.000 2.007 110 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 110 L C 2.113 178.976 176.870 -0.013 0.000 1.073 110 L CA 1.432 56.267 54.840 -0.008 0.000 0.744 110 L CB -0.589 41.468 42.059 -0.004 0.000 0.898 110 L HN -0.010 nan 8.230 nan 0.000 0.435 111 V N -0.169 119.731 119.914 -0.023 0.000 2.427 111 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 111 V C 2.679 178.762 176.094 -0.019 0.000 1.051 111 V CA 1.706 63.992 62.300 -0.022 0.000 1.048 111 V CB -0.738 31.064 31.823 -0.034 0.000 0.666 111 V HN 0.483 nan 8.190 nan 0.000 0.456 112 R N 1.116 121.603 120.500 -0.023 0.000 2.177 112 R HA -0.203 4.137 4.340 -0.000 0.000 0.221 112 R C 1.968 178.265 176.300 -0.006 0.000 1.110 112 R CA 1.806 57.898 56.100 -0.014 0.000 0.875 112 R CB -0.845 29.448 30.300 -0.012 0.000 0.810 112 R HN 0.355 nan 8.270 nan 0.000 0.437 113 Q N 0.313 120.111 119.800 -0.004 0.000 2.185 113 Q HA -0.039 4.301 4.340 -0.000 0.000 0.179 113 Q C 0.139 176.138 176.000 -0.002 0.000 0.810 113 Q CA 0.867 56.669 55.803 -0.001 0.000 1.021 113 Q CB -0.144 28.594 28.738 0.000 0.000 1.244 113 Q HN 0.460 nan 8.270 nan 0.000 0.404 114 Q N -1.209 118.589 119.800 -0.003 0.000 2.046 114 Q HA 0.126 4.466 4.340 -0.000 0.000 0.226 114 Q C -0.321 175.679 176.000 -0.001 0.000 0.755 114 Q CA 0.145 55.947 55.803 -0.002 0.000 0.924 114 Q CB 1.046 29.782 28.738 -0.004 0.000 1.188 114 Q HN 0.355 nan 8.270 nan 0.000 0.450 115 E N 0.186 120.386 120.200 -0.001 0.000 3.575 115 E HA 0.304 4.654 4.350 -0.000 0.000 0.201 115 E C 0.285 176.886 176.600 0.001 0.000 0.999 115 E CA 0.102 56.502 56.400 0.000 0.000 1.315 115 E CB 0.941 30.640 29.700 -0.001 0.000 1.146 115 E HN 0.190 nan 8.360 nan 0.000 0.453 116 I N -0.975 119.596 120.570 0.002 0.000 5.251 116 I HA 0.094 4.264 4.170 -0.000 0.000 0.340 116 I C 1.333 177.451 176.117 0.002 0.000 1.201 116 I CA 0.351 61.652 61.300 0.003 0.000 1.500 116 I CB 0.780 38.782 38.000 0.003 0.000 1.636 116 I HN 0.071 nan 8.210 nan 0.000 0.561 117 A N 0.077 122.898 122.820 0.002 0.000 2.430 117 A HA 0.243 4.563 4.320 -0.000 0.000 0.243 117 A C 1.610 179.195 177.584 0.002 0.000 1.254 117 A CA 0.408 52.446 52.037 0.002 0.000 0.914 117 A CB 0.312 19.313 19.000 0.002 0.000 0.998 117 A HN 0.053 nan 8.150 nan 0.000 0.515 118 K N -0.249 120.152 120.400 0.002 0.000 2.639 118 K HA 0.151 4.471 4.320 -0.000 0.000 0.242 118 K C -0.105 176.497 176.600 0.003 0.000 1.386 118 K CA 0.282 56.571 56.287 0.002 0.000 0.780 118 K CB -0.392 32.110 32.500 0.002 0.000 1.790 118 K HN 0.204 nan 8.250 nan 0.000 0.369 119 N N 2.245 120.946 118.700 0.003 0.000 2.482 119 N HA 0.066 4.806 4.740 -0.000 0.000 0.220 119 N C -0.546 174.966 175.510 0.003 0.000 1.255 119 N CA 0.164 53.216 53.050 0.003 0.000 0.850 119 N CB -0.237 38.252 38.487 0.003 0.000 1.127 119 N HN 0.221 nan 8.380 nan 0.000 0.475 228 D N 1.128 121.530 120.400 0.004 0.000 2.490 228 D HA -0.057 4.583 4.640 -0.000 0.000 0.255 228 D C 0.918 177.221 176.300 0.005 0.000 1.248 228 D CA 0.346 54.349 54.000 0.005 0.000 0.887 228 D CB -0.184 40.619 40.800 0.005 0.000 0.978 228 D HN 0.385 nan 8.370 nan 0.000 0.491 229 D N 0.593 120.996 120.400 0.005 0.000 2.422 229 D HA -0.094 4.546 4.640 -0.000 0.000 0.218 229 D C 1.080 177.383 176.300 0.005 0.000 1.047 229 D CA 0.322 54.325 54.000 0.005 0.000 0.885 229 D CB 0.341 41.143 40.800 0.004 0.000 1.035 229 D HN 0.588 nan 8.370 nan 0.000 0.502 230 E N 0.048 120.251 120.200 0.004 0.000 2.416 230 E HA 0.208 4.558 4.350 -0.000 0.000 0.189 230 E C 1.209 177.812 176.600 0.005 0.000 1.091 230 E CA -0.007 56.395 56.400 0.004 0.000 0.889 230 E CB 0.465 30.168 29.700 0.004 0.000 1.015 230 E HN 0.079 nan 8.360 nan 0.000 0.479 231 A N 1.269 124.092 122.820 0.005 0.000 2.063 231 A HA 0.375 4.695 4.320 -0.000 0.000 0.211 231 A C 2.311 179.899 177.584 0.006 0.000 1.177 231 A CA 0.568 52.608 52.037 0.006 0.000 0.759 231 A CB -0.066 18.938 19.000 0.006 0.000 0.857 231 A HN 0.347 nan 8.150 nan 0.000 0.468 232 A N -0.299 122.525 122.820 0.007 0.000 2.216 232 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 232 A C 1.392 178.980 177.584 0.007 0.000 1.160 232 A CA 0.655 52.696 52.037 0.007 0.000 0.725 232 A CB -0.294 18.710 19.000 0.007 0.000 0.784 232 A HN 0.264 nan 8.150 nan 0.000 0.472 233 K N 0.360 120.763 120.400 0.006 0.000 2.185 233 K HA 0.369 4.689 4.320 -0.000 0.000 0.271 233 K C 0.804 177.408 176.600 0.006 0.000 1.013 233 K CA 0.044 56.334 56.287 0.006 0.000 0.943 233 K CB 0.748 33.251 32.500 0.005 0.000 0.998 233 K HN 0.377 nan 8.250 nan 0.000 0.468 234 L N 2.317 123.544 121.223 0.006 0.000 3.678 234 L HA -0.464 3.876 4.340 -0.000 0.000 0.054 234 L C 1.658 178.532 176.870 0.007 0.000 4.327 234 L CA 1.727 56.570 54.840 0.006 0.000 0.630 234 L CB -1.423 40.639 42.059 0.005 0.000 3.502 234 L HN 0.882 nan 8.230 nan 0.000 0.905 235 I N -0.364 120.210 120.570 0.007 0.000 4.215 235 I HA -0.507 3.663 4.170 -0.000 0.000 0.124 235 I C 1.099 177.222 176.117 0.009 0.000 0.688 235 I CA 2.559 63.864 61.300 0.008 0.000 0.823 235 I CB -0.683 37.323 38.000 0.009 0.000 0.678 235 I HN 0.933 nan 8.210 nan 0.000 0.238 236 N N 0.033 118.739 118.700 0.010 0.000 2.648 236 N HA -0.130 4.610 4.740 -0.000 0.000 0.265 236 N C -1.495 174.024 175.510 0.015 0.000 1.100 236 N CA 0.665 53.722 53.050 0.011 0.000 0.715 236 N CB -0.521 37.972 38.487 0.010 0.000 0.881 236 N HN 0.151 nan 8.380 nan 0.000 0.548 237 P HA -0.259 nan 4.420 nan 0.000 0.222 237 P C 0.996 178.314 177.300 0.030 0.000 1.155 237 P CA 1.877 64.992 63.100 0.025 0.000 0.890 237 P CB 0.038 31.755 31.700 0.027 0.000 0.790 238 E N -0.990 119.225 120.200 0.026 0.000 2.472 238 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 238 E C 1.834 178.448 176.600 0.025 0.000 1.046 238 E CA 0.588 57.005 56.400 0.028 0.000 0.871 238 E CB -0.041 29.672 29.700 0.022 0.000 0.806 238 E HN 0.357 nan 8.360 nan 0.000 0.533 239 E N -0.467 119.745 120.200 0.019 0.000 2.206 239 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 239 E C 2.021 178.627 176.600 0.010 0.000 0.935 239 E CA -0.004 56.405 56.400 0.014 0.000 0.875 239 E CB 0.019 29.726 29.700 0.011 0.000 0.841 239 E HN 0.188 nan 8.360 nan 0.000 0.477 240 L N 2.284 123.512 121.223 0.008 0.000 1.997 240 L HA -0.270 4.071 4.340 -0.000 0.000 0.216 240 L C 1.951 178.812 176.870 -0.015 0.000 1.074 240 L CA 2.127 56.964 54.840 -0.004 0.000 0.763 240 L CB -0.457 41.601 42.059 -0.002 0.000 0.890 240 L HN 0.015 nan 8.230 nan 0.000 0.434 241 K N -0.965 119.437 120.400 0.004 0.000 2.001 241 K HA -0.293 4.027 4.320 -0.000 0.000 0.214 241 K C 2.103 178.708 176.600 0.008 0.000 1.050 241 K CA 1.902 58.194 56.287 0.010 0.000 0.934 241 K CB -0.503 32.049 32.500 0.087 0.000 0.718 241 K HN 0.318 nan 8.250 nan 0.000 0.443 242 Q N 1.340 121.152 119.800 0.021 0.000 2.515 242 Q HA -0.139 4.201 4.340 -0.000 0.000 0.215 242 Q C 1.461 177.468 176.000 0.012 0.000 0.983 242 Q CA 1.499 57.314 55.803 0.021 0.000 0.905 242 Q CB 0.037 28.787 28.738 0.021 0.000 0.961 242 Q HN 0.211 nan 8.270 nan 0.000 0.503 243 K N -2.017 118.383 120.400 0.000 0.000 2.313 243 K HA 0.217 4.537 4.320 -0.000 0.000 0.197 243 K C 1.672 178.265 176.600 -0.012 0.000 1.061 243 K CA 0.629 56.915 56.287 -0.002 0.000 0.980 243 K CB 0.056 32.553 32.500 -0.005 0.000 0.888 243 K HN 0.180 nan 8.250 nan 0.000 0.502 244 A N 1.371 124.171 122.820 -0.034 0.000 1.929 244 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 244 A C 1.932 179.498 177.584 -0.029 0.000 1.176 244 A CA 0.928 52.932 52.037 -0.056 0.000 0.628 244 A CB -0.457 18.462 19.000 -0.136 0.000 0.816 244 A HN 0.247 nan 8.150 nan 0.000 0.444 245 I N 0.059 120.624 120.570 -0.009 0.000 2.208 245 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 245 I C 1.893 178.025 176.117 0.026 0.000 1.097 245 I CA 1.503 62.815 61.300 0.020 0.000 1.363 245 I CB -0.540 37.482 38.000 0.038 0.000 1.051 245 I HN 0.336 nan 8.210 nan 0.000 0.413 246 D N 1.333 121.747 120.400 0.023 0.000 2.087 246 D HA -0.188 4.452 4.640 -0.000 0.000 0.192 246 D C 2.278 178.593 176.300 0.025 0.000 0.993 246 D CA 1.721 55.739 54.000 0.031 0.000 0.828 246 D CB -0.269 40.546 40.800 0.025 0.000 0.968 246 D HN 0.337 nan 8.370 nan 0.000 0.448 247 A N 1.128 123.955 122.820 0.012 0.000 1.915 247 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 247 A C 2.626 180.215 177.584 0.009 0.000 1.198 247 A CA 2.135 54.177 52.037 0.008 0.000 0.647 247 A CB -1.027 17.971 19.000 -0.003 0.000 0.825 247 A HN 0.170 nan 8.150 nan 0.000 0.456 248 V N -0.309 119.609 119.914 0.007 0.000 2.229 248 V HA -0.266 3.854 4.120 -0.000 0.000 0.243 248 V C 2.434 178.538 176.094 0.016 0.000 1.042 248 V CA 2.263 64.567 62.300 0.005 0.000 1.000 248 V CB -0.958 30.871 31.823 0.010 0.000 0.637 248 V HN 0.655 nan 8.190 nan 0.000 0.446 249 E N -0.493 119.729 120.200 0.038 0.000 2.114 249 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 249 E C 2.350 178.999 176.600 0.080 0.000 1.008 249 E CA 1.556 57.997 56.400 0.068 0.000 0.810 249 E CB -0.106 29.646 29.700 0.087 0.000 0.739 249 E HN 0.550 nan 8.360 nan 0.000 0.456 250 Q N -0.050 119.780 119.800 0.049 0.000 2.036 250 Q HA 0.010 4.350 4.340 -0.000 0.000 0.195 250 Q C 0.867 176.873 176.000 0.010 0.000 0.971 250 Q CA 0.886 56.703 55.803 0.024 0.000 0.826 250 Q CB 0.095 28.842 28.738 0.015 0.000 0.896 250 Q HN 0.334 nan 8.270 nan 0.000 0.449 251 N N 0.550 119.257 118.700 0.012 0.000 2.598 251 N HA 0.259 4.999 4.740 -0.000 0.000 0.309 251 N C -0.186 175.325 175.510 0.003 0.000 1.645 251 N CA -0.005 53.051 53.050 0.010 0.000 0.936 251 N CB 1.024 39.523 38.487 0.020 0.000 1.323 251 N HN -0.025 nan 8.380 nan 0.000 0.497 252 G N 0.758 109.545 108.800 -0.023 0.000 2.395 252 G HA2 0.523 4.483 3.960 -0.000 0.000 0.283 252 G HA3 0.523 4.483 3.960 -0.000 0.000 0.283 252 G C -0.130 174.708 174.900 -0.104 0.000 1.178 252 G CA -0.350 44.716 45.100 -0.056 0.000 0.837 252 G HN 0.213 nan 8.290 nan 0.000 0.518 253 I N 1.754 122.282 120.570 -0.071 0.000 2.406 253 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 253 I C -0.505 175.452 176.117 -0.266 0.000 0.999 253 I CA -1.041 60.217 61.300 -0.070 0.000 1.124 253 I CB 1.362 39.494 38.000 0.220 0.000 1.289 253 I HN 0.054 nan 8.210 nan 0.000 0.441 254 V N 6.518 126.217 119.914 -0.358 0.000 2.444 254 V HA 0.368 4.488 4.120 -0.000 0.000 0.294 254 V C -0.817 175.215 176.094 -0.102 0.000 1.022 254 V CA -0.625 61.465 62.300 -0.350 0.000 0.850 254 V CB 2.271 33.852 31.823 -0.404 0.000 0.992 254 V HN 0.517 nan 8.190 nan 0.000 0.426 255 F N 6.355 126.128 119.950 -0.295 0.000 2.385 255 F HA 0.600 5.127 4.527 0.000 0.000 0.360 255 F C 0.004 175.815 175.800 0.018 0.000 1.122 255 F CA -0.689 57.275 58.000 -0.060 0.000 1.090 255 F CB 0.866 39.876 39.000 0.018 0.000 1.150 255 F HN 0.345 nan 8.300 nan 0.000 0.472 256 I N 5.782 126.137 120.570 -0.358 0.000 2.307 256 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 256 I C -0.314 175.561 176.117 -0.403 0.000 1.054 256 I CA -0.514 60.654 61.300 -0.219 0.000 1.218 256 I CB 0.457 38.411 38.000 -0.077 0.000 1.398 256 I HN 0.485 nan 8.210 nan 0.000 0.475 257 D N 5.346 125.592 120.400 -0.256 0.000 2.339 257 D HA 0.069 4.709 4.640 -0.000 0.000 0.245 257 D C 0.325 176.575 176.300 -0.084 0.000 1.115 257 D CA 0.285 54.188 54.000 -0.161 0.000 0.917 257 D CB 0.738 41.605 40.800 0.112 0.000 1.192 257 D HN 0.450 nan 8.370 nan 0.000 0.428 258 E N 1.024 121.178 120.200 -0.076 0.000 2.199 258 E HA -0.263 4.087 4.350 -0.000 0.000 0.208 258 E C 0.888 177.410 176.600 -0.130 0.000 1.310 258 E CA -0.089 56.249 56.400 -0.103 0.000 0.709 258 E CB -0.922 28.737 29.700 -0.069 0.000 1.127 258 E HN 0.502 nan 8.360 nan 0.000 0.354 259 I N 0.845 121.335 120.570 -0.134 0.000 2.546 259 I HA -0.213 3.957 4.170 -0.000 0.000 0.255 259 I C 2.134 178.138 176.117 -0.189 0.000 1.163 259 I CA 1.504 62.747 61.300 -0.096 0.000 1.457 259 I CB 0.049 38.037 38.000 -0.020 0.000 1.092 259 I HN 0.311 nan 8.210 nan 0.000 0.434 260 D N 0.611 120.729 120.400 -0.471 0.000 2.309 260 D HA -0.240 4.400 4.640 -0.000 0.000 0.212 260 D C 1.609 177.673 176.300 -0.394 0.000 0.968 260 D CA 0.985 54.475 54.000 -0.850 0.000 0.882 260 D CB -0.358 39.379 40.800 -1.773 0.000 0.918 260 D HN 0.283 nan 8.370 nan 0.000 0.503 261 K N 0.708 120.959 120.400 -0.247 0.000 2.228 261 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 261 K C 2.043 178.590 176.600 -0.087 0.000 1.051 261 K CA 0.402 56.603 56.287 -0.143 0.000 0.960 261 K CB 0.018 32.457 32.500 -0.102 0.000 0.743 261 K HN 0.497 nan 8.250 nan 0.000 0.458 262 I N -1.743 118.785 120.570 -0.069 0.000 3.826 262 I HA 0.113 4.283 4.170 -0.000 0.000 0.319 262 I C 0.924 177.026 176.117 -0.025 0.000 1.394 262 I CA -0.544 60.738 61.300 -0.030 0.000 1.197 262 I CB -0.394 37.604 38.000 -0.003 0.000 1.096 262 I HN -0.153 nan 8.210 nan 0.000 0.409 263 C N 2.111 121.389 119.300 -0.038 0.000 2.511 263 C HA 0.452 4.912 4.460 -0.000 0.000 0.308 263 C C 0.536 175.524 174.990 -0.003 0.000 2.522 263 C CA -0.329 58.687 59.018 -0.003 0.000 1.834 263 C CB 0.857 28.600 27.740 0.005 0.000 1.945 263 C HN 0.566 nan 8.230 nan 0.000 0.472 264 K N 1.074 121.481 120.400 0.011 0.000 2.395 264 K HA 0.716 5.036 4.320 -0.000 0.000 0.247 264 K C -1.406 175.197 176.600 0.006 0.000 0.973 264 K CA -0.374 55.916 56.287 0.004 0.000 0.828 264 K CB 1.664 34.167 32.500 0.006 0.000 1.272 264 K HN 0.972 nan 8.250 nan 0.000 0.439 271 A N 0.058 122.875 122.820 -0.005 0.000 3.721 271 A HA -0.231 4.089 4.320 -0.000 0.000 0.270 271 A C 1.528 179.108 177.584 -0.005 0.000 1.036 271 A CA 2.471 54.505 52.037 -0.005 0.000 1.102 271 A CB -1.629 17.368 19.000 -0.006 0.000 1.100 271 A HN 1.177 nan 8.150 nan 0.000 0.887 272 D N -0.152 120.245 120.400 -0.005 0.000 2.277 272 D HA 0.027 4.667 4.640 -0.000 0.000 0.209 272 D C 1.867 178.164 176.300 -0.005 0.000 0.970 272 D CA 1.635 55.631 54.000 -0.006 0.000 0.874 272 D CB -0.074 40.723 40.800 -0.005 0.000 0.982 272 D HN 0.935 nan 8.370 nan 0.000 0.504 273 V N -0.663 119.248 119.914 -0.004 0.000 3.078 273 V HA -0.040 4.080 4.120 -0.000 0.000 0.265 273 V C 2.147 178.239 176.094 -0.003 0.000 1.122 273 V CA 1.229 63.527 62.300 -0.005 0.000 1.141 273 V CB -0.598 31.222 31.823 -0.005 0.000 0.735 273 V HN -0.013 nan 8.190 nan 0.000 0.498 274 S N 0.544 116.243 115.700 -0.001 0.000 2.406 274 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 274 S C 2.083 176.687 174.600 0.007 0.000 1.020 274 S CA 1.620 59.822 58.200 0.004 0.000 0.965 274 S CB -0.226 62.976 63.200 0.004 0.000 0.798 274 S HN 0.675 nan 8.310 nan 0.000 0.488 275 R N 1.149 121.651 120.500 0.003 0.000 2.064 275 R HA 0.118 4.458 4.340 -0.000 0.000 0.221 275 R C 2.096 178.396 176.300 -0.001 0.000 1.136 275 R CA 0.793 56.895 56.100 0.004 0.000 0.980 275 R CB -0.277 30.021 30.300 -0.004 0.000 0.876 275 R HN 0.374 nan 8.270 nan 0.000 0.437 276 E N 0.505 120.702 120.200 -0.005 0.000 2.526 276 E HA -0.119 4.231 4.350 -0.000 0.000 0.206 276 E C 1.129 177.721 176.600 -0.014 0.000 1.139 276 E CA 0.595 56.990 56.400 -0.008 0.000 0.913 276 E CB 0.008 29.704 29.700 -0.006 0.000 0.868 276 E HN 0.454 nan 8.360 nan 0.000 0.564 277 G N -0.663 108.130 108.800 -0.011 0.000 2.720 277 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.204 277 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.204 277 G C 1.423 176.307 174.900 -0.026 0.000 1.113 277 G CA 0.179 45.269 45.100 -0.017 0.000 0.805 277 G HN 0.216 nan 8.290 nan 0.000 0.536 278 V N 1.191 121.097 119.914 -0.013 0.000 2.568 278 V HA -0.258 3.862 4.120 -0.000 0.000 0.253 278 V C 2.759 178.811 176.094 -0.070 0.000 1.072 278 V CA 1.957 64.241 62.300 -0.027 0.000 1.084 278 V CB -0.621 31.220 31.823 0.030 0.000 0.676 278 V HN 0.390 nan 8.190 nan 0.000 0.469 279 Q N -0.126 119.643 119.800 -0.052 0.000 1.990 279 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 279 Q C 2.572 178.521 176.000 -0.085 0.000 0.980 279 Q CA 1.313 57.076 55.803 -0.067 0.000 0.832 279 Q CB -0.290 28.422 28.738 -0.043 0.000 0.897 279 Q HN 0.525 nan 8.270 nan 0.000 0.427 280 R N 1.018 121.478 120.500 -0.067 0.000 2.170 280 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 280 R C 1.456 177.703 176.300 -0.089 0.000 1.145 280 R CA 1.190 57.248 56.100 -0.069 0.000 0.984 280 R CB -0.386 29.884 30.300 -0.051 0.000 0.869 280 R HN 0.440 nan 8.270 nan 0.000 0.455 281 D N 0.501 120.840 120.400 -0.102 0.000 2.224 281 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 281 D C 1.890 178.080 176.300 -0.184 0.000 0.965 281 D CA 0.706 54.626 54.000 -0.133 0.000 0.852 281 D CB 0.172 40.888 40.800 -0.141 0.000 0.947 281 D HN 0.225 nan 8.370 nan 0.000 0.494 282 L N 0.421 121.526 121.223 -0.195 0.000 2.375 282 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 282 L C 2.390 179.121 176.870 -0.232 0.000 1.108 282 L CA -0.007 54.692 54.840 -0.235 0.000 0.830 282 L CB 0.001 41.921 42.059 -0.231 0.000 0.959 282 L HN -0.011 nan 8.230 nan 0.000 0.457 283 L N 0.578 121.692 121.223 -0.181 0.000 1.963 283 L HA -0.229 4.111 4.340 -0.000 0.000 0.220 283 L C -0.160 176.608 176.870 -0.170 0.000 1.076 283 L CA 2.015 56.754 54.840 -0.169 0.000 0.772 283 L CB -1.791 40.197 42.059 -0.119 0.000 0.892 283 L HN 0.189 nan 8.230 nan 0.000 0.435 284 P HA -0.226 nan 4.420 nan 0.000 0.218 284 P C 1.526 178.760 177.300 -0.110 0.000 1.150 284 P CA 1.428 64.465 63.100 -0.104 0.000 0.841 284 P CB 0.061 31.711 31.700 -0.084 0.000 0.784 285 L N -1.498 119.634 121.223 -0.151 0.000 1.993 285 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 285 L C 2.533 179.260 176.870 -0.239 0.000 1.074 285 L CA 1.565 56.335 54.840 -0.116 0.000 0.746 285 L CB -1.563 40.424 42.059 -0.120 0.000 0.896 285 L HN -0.178 nan 8.230 nan 0.000 0.435 286 V N -0.384 119.180 119.914 -0.582 0.000 2.252 286 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 286 V C 2.513 178.438 176.094 -0.282 0.000 1.056 286 V CA 2.003 63.851 62.300 -0.753 0.000 1.022 286 V CB -0.419 31.014 31.823 -0.649 0.000 0.641 286 V HN 0.504 nan 8.190 nan 0.000 0.445 287 E N -0.551 119.528 120.200 -0.201 0.000 2.268 287 E HA 0.091 4.441 4.350 -0.000 0.000 0.195 287 E C 0.905 177.455 176.600 -0.084 0.000 0.995 287 E CA 0.591 56.921 56.400 -0.117 0.000 0.836 287 E CB 0.022 29.660 29.700 -0.104 0.000 0.763 287 E HN 0.696 nan 8.360 nan 0.000 0.491 288 G N 0.472 109.227 108.800 -0.074 0.000 3.445 288 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 288 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 288 G C -0.340 174.533 174.900 -0.045 0.000 1.113 288 G CA -0.107 44.960 45.100 -0.054 0.000 0.974 288 G HN 0.311 nan 8.290 nan 0.000 0.492 289 S N 0.031 115.716 115.700 -0.025 0.000 2.755 289 S HA 0.912 5.382 4.470 -0.000 0.000 0.286 289 S C -0.382 174.217 174.600 -0.002 0.000 1.207 289 S CA -0.030 58.159 58.200 -0.019 0.000 0.892 289 S CB 1.992 65.176 63.200 -0.027 0.000 1.240 289 S HN 1.494 nan 8.310 nan 0.000 0.525 290 T N 1.135 115.690 114.554 0.001 0.000 2.863 290 T HA 0.791 5.141 4.350 -0.000 0.000 0.285 290 T C -0.627 174.079 174.700 0.010 0.000 1.009 290 T CA -0.472 61.635 62.100 0.012 0.000 0.989 290 T CB 1.339 70.215 68.868 0.013 0.000 1.004 290 T HN 1.660 nan 8.240 nan 0.000 0.455 291 V N -0.385 119.540 119.914 0.019 0.000 2.760 291 V HA 0.845 4.965 4.120 -0.000 0.000 0.309 291 V C -0.193 175.915 176.094 0.023 0.000 1.077 291 V CA -0.841 61.468 62.300 0.016 0.000 0.910 291 V CB 1.970 33.803 31.823 0.018 0.000 1.008 291 V HN 0.857 nan 8.190 nan 0.000 0.424 292 S N 3.590 119.300 115.700 0.017 0.000 2.499 292 S HA 0.669 5.139 4.470 -0.000 0.000 0.275 292 S C 0.271 174.882 174.600 0.018 0.000 1.257 292 S CA 0.358 58.568 58.200 0.017 0.000 1.050 292 S CB 0.096 63.301 63.200 0.007 0.000 0.937 292 S HN 1.567 nan 8.310 nan 0.000 0.490 293 T N 1.384 115.953 114.554 0.026 0.000 2.950 293 T HA 0.447 4.797 4.350 -0.000 0.000 0.288 293 T C 0.642 175.321 174.700 -0.035 0.000 1.035 293 T CA -1.062 61.053 62.100 0.024 0.000 1.028 293 T CB 1.192 70.116 68.868 0.093 0.000 1.109 293 T HN 0.681 nan 8.240 nan 0.000 0.514 294 K N -0.197 120.119 120.400 -0.140 0.000 2.632 294 K HA 0.024 4.344 4.320 -0.000 0.000 0.196 294 K C 0.300 176.626 176.600 -0.457 0.000 1.023 294 K CA 0.461 56.582 56.287 -0.277 0.000 1.098 294 K CB -0.311 31.990 32.500 -0.331 0.000 0.862 294 K HN 0.647 nan 8.250 nan 0.000 0.504 295 H N -0.495 118.583 119.070 0.013 0.000 3.360 295 H HA 0.254 4.810 4.556 0.000 0.000 0.262 295 H C 0.802 176.138 175.328 0.014 0.000 1.149 295 H CA 0.521 56.577 56.048 0.013 0.000 1.181 295 H CB 1.630 31.401 29.762 0.015 0.000 1.564 295 H HN 0.470 nan 8.280 nan 0.000 0.565 296 G N 0.899 109.754 108.800 0.092 0.000 2.293 296 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.282 296 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.282 296 G C -1.171 173.761 174.900 0.055 0.000 1.299 296 G CA -0.883 44.255 45.100 0.063 0.000 1.018 296 G HN -0.057 nan 8.290 nan 0.000 0.478 297 M N 1.295 120.921 119.600 0.045 0.000 2.144 297 M HA 0.561 5.041 4.480 -0.000 0.000 0.356 297 M C 0.598 176.926 176.300 0.047 0.000 1.217 297 M CA -0.766 54.557 55.300 0.039 0.000 1.087 297 M CB 0.304 32.922 32.600 0.030 0.000 1.609 297 M HN 1.278 nan 8.290 nan 0.000 0.467 298 V N 1.524 121.466 119.914 0.047 0.000 2.815 298 V HA 0.714 4.834 4.120 -0.000 0.000 0.314 298 V C -0.541 175.581 176.094 0.046 0.000 1.064 298 V CA -0.996 61.335 62.300 0.051 0.000 0.952 298 V CB 2.352 34.206 31.823 0.052 0.000 1.020 298 V HN 0.812 nan 8.190 nan 0.000 0.439 299 K N 1.773 122.204 120.400 0.052 0.000 2.358 299 K HA 0.412 4.732 4.320 -0.000 0.000 0.260 299 K C 0.688 177.314 176.600 0.043 0.000 0.956 299 K CA 0.046 56.359 56.287 0.043 0.000 0.834 299 K CB 1.903 34.431 32.500 0.048 0.000 1.102 299 K HN 0.926 nan 8.250 nan 0.000 0.431 300 T N -1.762 112.821 114.554 0.048 0.000 3.118 300 T HA -0.074 4.276 4.350 -0.000 0.000 0.260 300 T C 0.886 175.631 174.700 0.075 0.000 1.139 300 T CA 0.837 62.998 62.100 0.102 0.000 1.085 300 T CB -0.179 68.770 68.868 0.135 0.000 0.934 300 T HN 0.437 nan 8.240 nan 0.000 0.518 301 D N 1.300 121.674 120.400 -0.044 0.000 2.149 301 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 301 D C 1.746 177.879 176.300 -0.278 0.000 1.001 301 D CA 1.383 55.253 54.000 -0.215 0.000 0.849 301 D CB -0.095 40.467 40.800 -0.398 0.000 0.939 301 D HN 0.521 nan 8.370 nan 0.000 0.449 302 H N -1.041 118.030 119.070 0.002 0.000 2.652 302 H HA 0.162 4.718 4.556 0.000 0.000 0.274 302 H C 0.364 175.687 175.328 -0.009 0.000 1.021 302 H CA -0.365 55.673 56.048 -0.017 0.000 1.187 302 H CB 0.357 30.079 29.762 -0.066 0.000 1.505 302 H HN 0.071 nan 8.280 nan 0.000 0.530 303 I N 2.260 122.878 120.570 0.080 0.000 2.880 303 I HA -0.174 3.996 4.170 -0.000 0.000 0.296 303 I C 0.731 176.744 176.117 -0.172 0.000 1.220 303 I CA -0.123 61.105 61.300 -0.120 0.000 1.435 303 I CB -0.017 37.793 38.000 -0.317 0.000 1.339 303 I HN 0.018 nan 8.210 nan 0.000 0.583 304 L N 7.780 128.873 121.223 -0.217 0.000 2.276 304 L HA 0.437 4.777 4.340 -0.000 0.000 0.286 304 L C -0.954 175.747 176.870 -0.282 0.000 1.061 304 L CA 0.159 54.936 54.840 -0.106 0.000 0.807 304 L CB 0.312 42.363 42.059 -0.013 0.000 1.177 304 L HN 0.200 nan 8.230 nan 0.000 0.429 305 F N 5.946 125.920 119.950 0.039 0.000 2.420 305 F HA 0.551 5.078 4.527 0.000 0.000 0.342 305 F C 0.142 175.968 175.800 0.044 0.000 1.113 305 F CA -0.303 57.712 58.000 0.025 0.000 1.059 305 F CB 1.265 40.260 39.000 -0.008 0.000 1.128 305 F HN 0.288 nan 8.300 nan 0.000 0.475 306 I N 3.376 124.068 120.570 0.203 0.000 2.410 306 I HA 0.559 4.729 4.170 -0.000 0.000 0.286 306 I C -0.538 175.565 176.117 -0.024 0.000 1.009 306 I CA -0.651 60.755 61.300 0.176 0.000 1.111 306 I CB 1.524 39.733 38.000 0.348 0.000 1.262 306 I HN 0.657 nan 8.210 nan 0.000 0.443 307 A N 4.814 127.606 122.820 -0.046 0.000 2.337 307 A HA 0.849 5.169 4.320 -0.000 0.000 0.329 307 A C -0.217 177.286 177.584 -0.134 0.000 1.146 307 A CA -0.433 51.502 52.037 -0.169 0.000 0.800 307 A CB 1.387 20.365 19.000 -0.038 0.000 1.220 307 A HN 0.690 nan 8.150 nan 0.000 0.472 308 S N 0.781 116.341 115.700 -0.234 0.000 2.599 308 S HA 0.956 5.426 4.470 -0.000 0.000 0.294 308 S C -0.256 174.369 174.600 0.043 0.000 1.094 308 S CA -0.119 58.073 58.200 -0.013 0.000 0.931 308 S CB 1.883 65.118 63.200 0.058 0.000 1.093 308 S HN 2.302 nan 8.310 nan 0.000 0.488 309 G N -0.573 108.316 108.800 0.148 0.000 2.556 309 G HA2 0.627 4.587 3.960 -0.000 0.000 0.294 309 G HA3 0.627 4.587 3.960 -0.000 0.000 0.294 309 G C 0.178 175.159 174.900 0.136 0.000 1.516 309 G CA -0.148 44.941 45.100 -0.019 0.000 0.824 309 G HN 1.185 nan 8.290 nan 0.000 0.535 310 A N 0.572 123.376 122.820 -0.028 0.000 1.898 310 A HA 0.500 4.820 4.320 -0.000 0.000 0.214 310 A C 1.108 178.802 177.584 0.184 0.000 1.183 310 A CA 1.269 53.349 52.037 0.071 0.000 0.622 310 A CB -0.632 18.369 19.000 0.001 0.000 0.824 310 A HN 1.615 nan 8.150 nan 0.000 0.444 311 F N -0.562 119.390 119.950 0.002 0.000 2.983 311 F HA -0.277 4.250 4.527 -0.000 0.000 0.288 311 F C 1.426 177.226 175.800 -0.000 0.000 0.980 311 F CA 1.026 59.026 58.000 -0.001 0.000 0.965 311 F CB -2.048 36.951 39.000 -0.001 0.000 0.967 311 F HN 0.599 nan 8.300 nan 0.000 0.800 312 Q N -1.206 118.642 119.800 0.080 0.000 2.302 312 Q HA 0.073 4.413 4.340 -0.000 0.000 0.202 312 Q C 1.828 177.861 176.000 0.055 0.000 0.936 312 Q CA 1.425 57.266 55.803 0.063 0.000 0.886 312 Q CB -0.078 28.676 28.738 0.027 0.000 0.986 312 Q HN 0.567 nan 8.270 nan 0.000 0.487 313 V N -1.606 118.332 119.914 0.040 0.000 2.627 313 V HA 0.401 4.521 4.120 -0.000 0.000 0.239 313 V C 1.101 177.234 176.094 0.065 0.000 1.077 313 V CA 0.221 62.542 62.300 0.035 0.000 1.103 313 V CB -0.444 31.383 31.823 0.005 0.000 0.802 313 V HN 0.247 nan 8.190 nan 0.000 0.482 314 A N 0.844 123.719 122.820 0.092 0.000 2.295 314 A HA 0.778 5.098 4.320 -0.000 0.000 0.318 314 A C 0.090 177.872 177.584 0.329 0.000 1.134 314 A CA -0.662 51.471 52.037 0.160 0.000 0.827 314 A CB 0.644 19.722 19.000 0.130 0.000 1.136 314 A HN 0.555 nan 8.150 nan 0.000 0.493 315 R N 1.226 121.855 120.500 0.216 0.000 2.596 315 R HA 0.410 4.750 4.340 -0.000 0.000 0.267 315 R C -2.055 174.269 176.300 0.040 0.000 1.026 315 R CA -1.562 54.597 56.100 0.097 0.000 1.087 315 R CB 0.446 30.755 30.300 0.016 0.000 1.132 315 R HN 0.398 nan 8.270 nan 0.000 0.531 316 P HA -0.113 nan 4.420 nan 0.000 0.221 316 P C 0.250 177.489 177.300 -0.102 0.000 1.150 316 P CA 1.050 63.898 63.100 -0.420 0.000 0.800 316 P CB 0.250 31.549 31.700 -0.668 0.000 0.787 317 S N -1.673 113.972 115.700 -0.091 0.000 2.981 317 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 317 S C 0.763 175.362 174.600 -0.001 0.000 0.983 317 S CA 0.573 58.748 58.200 -0.042 0.000 1.051 317 S CB -0.952 62.222 63.200 -0.044 0.000 0.814 317 S HN 0.026 nan 8.310 nan 0.000 0.518 318 D N 0.205 120.626 120.400 0.036 0.000 2.500 318 D HA 0.368 5.008 4.640 -0.000 0.000 0.217 318 D C 0.246 176.580 176.300 0.056 0.000 1.159 318 D CA -0.144 53.889 54.000 0.054 0.000 0.828 318 D CB 0.311 41.164 40.800 0.090 0.000 1.039 318 D HN 0.373 nan 8.370 nan 0.000 0.512 319 L N 1.054 122.312 121.223 0.057 0.000 2.479 319 L HA 0.344 4.684 4.340 -0.000 0.000 0.248 319 L C 0.905 177.782 176.870 0.011 0.000 1.205 319 L CA -0.959 53.907 54.840 0.043 0.000 0.817 319 L CB 0.467 42.555 42.059 0.048 0.000 1.162 319 L HN -0.012 nan 8.230 nan 0.000 0.486 320 I N -2.074 118.494 120.570 -0.003 0.000 2.648 320 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 320 I C -1.880 174.224 176.117 -0.021 0.000 1.153 320 I CA -1.551 59.740 61.300 -0.015 0.000 1.426 320 I CB 0.149 38.135 38.000 -0.024 0.000 1.381 320 I HN 0.375 nan 8.210 nan 0.000 0.571 321 P HA -0.200 nan 4.420 nan 0.000 0.216 321 P C 1.149 178.430 177.300 -0.031 0.000 1.154 321 P CA 1.589 64.675 63.100 -0.024 0.000 0.865 321 P CB 0.179 31.866 31.700 -0.021 0.000 0.789 322 E N -1.088 119.091 120.200 -0.035 0.000 2.070 322 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 322 E C 1.816 178.384 176.600 -0.054 0.000 1.004 322 E CA 1.096 57.469 56.400 -0.044 0.000 0.805 322 E CB -1.128 28.543 29.700 -0.049 0.000 0.744 322 E HN 0.152 nan 8.360 nan 0.000 0.451 323 L N 0.294 121.483 121.223 -0.056 0.000 2.162 323 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 323 L C 2.221 179.062 176.870 -0.049 0.000 1.086 323 L CA 1.495 56.295 54.840 -0.066 0.000 0.778 323 L CB -0.480 41.540 42.059 -0.065 0.000 0.928 323 L HN 0.107 nan 8.230 nan 0.000 0.446 324 Q N -0.787 118.992 119.800 -0.036 0.000 2.308 324 Q HA -0.176 4.164 4.340 -0.000 0.000 0.209 324 Q C 1.676 177.656 176.000 -0.035 0.000 0.985 324 Q CA 1.704 57.488 55.803 -0.032 0.000 0.881 324 Q CB -0.260 28.462 28.738 -0.028 0.000 0.917 324 Q HN 0.584 nan 8.270 nan 0.000 0.443 325 G N -0.872 107.907 108.800 -0.035 0.000 2.921 325 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.213 325 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.213 325 G C 1.138 176.020 174.900 -0.029 0.000 1.143 325 G CA -0.336 44.746 45.100 -0.030 0.000 0.764 325 G HN 0.089 nan 8.290 nan 0.000 0.542 326 R N 0.030 120.506 120.500 -0.041 0.000 2.334 326 R HA 0.286 4.626 4.340 -0.000 0.000 0.220 326 R C 0.016 176.300 176.300 -0.027 0.000 0.917 326 R CA 0.017 56.091 56.100 -0.043 0.000 1.073 326 R CB 0.117 30.369 30.300 -0.080 0.000 1.056 326 R HN 0.286 nan 8.270 nan 0.000 0.506 327 L N 1.484 122.693 121.223 -0.023 0.000 2.679 327 L HA 0.264 4.604 4.340 -0.000 0.000 0.238 327 L C -1.845 175.019 176.870 -0.009 0.000 1.330 327 L CA -1.519 53.317 54.840 -0.007 0.000 0.935 327 L CB 1.509 43.559 42.059 -0.015 0.000 1.243 327 L HN -0.178 nan 8.230 nan 0.000 0.484 328 P HA -0.124 nan 4.420 nan 0.000 0.213 328 P C 0.636 177.936 177.300 -0.000 0.000 1.170 328 P CA 1.116 64.216 63.100 0.000 0.000 0.898 328 P CB 0.364 32.071 31.700 0.011 0.000 0.787 329 I N 0.887 121.465 120.570 0.013 0.000 2.421 329 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 329 I C 0.554 176.674 176.117 0.004 0.000 1.089 329 I CA -0.330 60.978 61.300 0.013 0.000 1.354 329 I CB 0.155 38.174 38.000 0.031 0.000 1.413 329 I HN -0.108 nan 8.210 nan 0.000 0.513 330 R N 5.681 126.173 120.500 -0.012 0.000 2.407 330 R HA 0.677 5.017 4.340 -0.000 0.000 0.303 330 R C -0.814 175.479 176.300 -0.011 0.000 0.981 330 R CA -0.845 55.237 56.100 -0.029 0.000 0.905 330 R CB 2.259 32.520 30.300 -0.065 0.000 1.099 330 R HN 0.412 nan 8.270 nan 0.000 0.459 331 V N 1.298 121.212 119.914 0.001 0.000 2.808 331 V HA 0.354 4.474 4.120 -0.000 0.000 0.308 331 V C -0.936 175.169 176.094 0.019 0.000 1.099 331 V CA -0.703 61.606 62.300 0.014 0.000 0.920 331 V CB 2.372 34.215 31.823 0.032 0.000 1.014 331 V HN 0.822 nan 8.190 nan 0.000 0.425 332 E N 4.093 124.302 120.200 0.015 0.000 2.191 332 E HA 0.643 4.993 4.350 -0.000 0.000 0.278 332 E C -1.592 175.027 176.600 0.030 0.000 0.972 332 E CA -0.686 55.727 56.400 0.021 0.000 0.804 332 E CB 1.729 31.434 29.700 0.007 0.000 1.110 332 E HN 0.624 nan 8.360 nan 0.000 0.394 333 L N 2.497 123.745 121.223 0.042 0.000 2.334 333 L HA 0.407 4.747 4.340 -0.000 0.000 0.273 333 L C 0.226 177.112 176.870 0.027 0.000 1.013 333 L CA -0.485 54.378 54.840 0.038 0.000 0.816 333 L CB 1.889 43.981 42.059 0.054 0.000 1.278 333 L HN 0.582 nan 8.230 nan 0.000 0.431 334 T N -0.651 113.910 114.554 0.013 0.000 2.928 334 T HA 0.801 5.151 4.350 -0.000 0.000 0.284 334 T C 0.169 174.857 174.700 -0.021 0.000 1.008 334 T CA -0.796 61.301 62.100 -0.004 0.000 1.057 334 T CB 1.408 70.269 68.868 -0.012 0.000 1.018 334 T HN 0.735 nan 8.240 nan 0.000 0.493 335 A N 2.004 124.800 122.820 -0.041 0.000 2.483 335 A HA 0.484 4.804 4.320 -0.000 0.000 0.238 335 A C -0.002 177.501 177.584 -0.135 0.000 1.070 335 A CA -0.526 51.461 52.037 -0.083 0.000 0.770 335 A CB -0.359 18.581 19.000 -0.099 0.000 1.008 335 A HN 0.715 nan 8.150 nan 0.000 0.497 336 L N 1.947 123.047 121.223 -0.206 0.000 2.290 336 L HA 0.391 4.731 4.340 -0.000 0.000 0.284 336 L C 0.954 177.471 176.870 -0.589 0.000 1.078 336 L CA 0.681 55.322 54.840 -0.332 0.000 0.815 336 L CB 1.102 43.001 42.059 -0.267 0.000 1.162 336 L HN 0.825 nan 8.230 nan 0.000 0.435 337 S N 2.704 118.149 115.700 -0.424 0.000 2.713 337 S HA 0.650 5.120 4.470 -0.000 0.000 0.283 337 S C 1.362 175.829 174.600 -0.222 0.000 1.161 337 S CA -0.021 58.039 58.200 -0.234 0.000 0.999 337 S CB 1.354 64.544 63.200 -0.017 0.000 1.039 337 S HN 0.767 nan 8.310 nan 0.000 0.548 338 A N 2.916 125.928 122.820 0.321 0.000 1.859 338 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 338 A C 2.463 180.122 177.584 0.124 0.000 1.209 338 A CA 2.629 54.835 52.037 0.281 0.000 0.639 338 A CB -1.902 17.095 19.000 -0.005 0.000 0.835 338 A HN 1.519 nan 8.150 nan 0.000 0.450 339 A N -0.612 122.242 122.820 0.057 0.000 1.986 339 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 339 A C 1.809 179.418 177.584 0.041 0.000 1.171 339 A CA 2.063 54.124 52.037 0.041 0.000 0.640 339 A CB -0.682 18.329 19.000 0.019 0.000 0.811 339 A HN 0.617 nan 8.150 nan 0.000 0.451 340 D N -1.000 119.395 120.400 -0.008 0.000 2.103 340 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 340 D C 1.680 178.049 176.300 0.114 0.000 0.978 340 D CA 1.054 55.049 54.000 -0.009 0.000 0.829 340 D CB -0.364 40.367 40.800 -0.116 0.000 0.981 340 D HN 0.391 nan 8.370 nan 0.000 0.464 341 F N 2.078 122.068 119.950 0.067 0.000 2.120 341 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 341 F C 2.408 178.223 175.800 0.025 0.000 1.095 341 F CA 0.730 58.760 58.000 0.051 0.000 1.249 341 F CB -1.040 38.009 39.000 0.082 0.000 0.995 341 F HN 0.026 nan 8.300 nan 0.000 0.480 342 E N -0.331 120.009 120.200 0.234 0.000 2.187 342 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 342 E C 2.246 178.890 176.600 0.074 0.000 1.004 342 E CA 1.600 58.070 56.400 0.117 0.000 0.813 342 E CB -0.176 29.575 29.700 0.084 0.000 0.736 342 E HN 0.483 nan 8.360 nan 0.000 0.468 343 R N 0.133 120.684 120.500 0.084 0.000 2.090 343 R HA 0.036 4.376 4.340 -0.000 0.000 0.219 343 R C 2.406 178.736 176.300 0.050 0.000 1.100 343 R CA 0.725 56.857 56.100 0.054 0.000 0.991 343 R CB -0.123 30.206 30.300 0.047 0.000 0.893 343 R HN 0.170 nan 8.270 nan 0.000 0.443 344 I N 0.951 121.573 120.570 0.087 0.000 2.567 344 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 344 I C 1.920 178.050 176.117 0.021 0.000 1.184 344 I CA 0.983 62.328 61.300 0.075 0.000 1.451 344 I CB -0.844 37.239 38.000 0.139 0.000 1.089 344 I HN 0.117 nan 8.210 nan 0.000 0.441 345 L N 1.301 122.530 121.223 0.010 0.000 2.291 345 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 345 L C 2.166 178.979 176.870 -0.094 0.000 1.120 345 L CA 2.249 57.049 54.840 -0.067 0.000 0.799 345 L CB -0.733 41.286 42.059 -0.067 0.000 0.925 345 L HN 0.566 nan 8.230 nan 0.000 0.446 346 T N -7.474 107.052 114.554 -0.046 0.000 3.051 346 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 346 T C 1.365 176.058 174.700 -0.013 0.000 0.916 346 T CA -0.015 62.060 62.100 -0.043 0.000 0.894 346 T CB -0.003 68.844 68.868 -0.034 0.000 1.251 346 T HN 0.193 nan 8.240 nan 0.000 0.517 347 E N 2.165 122.366 120.200 0.002 0.000 2.006 347 E HA 0.075 4.425 4.350 -0.000 0.000 0.192 347 E C -1.643 174.970 176.600 0.022 0.000 0.993 347 E CA 0.287 56.694 56.400 0.013 0.000 0.808 347 E CB -1.649 28.060 29.700 0.014 0.000 0.764 347 E HN 0.404 nan 8.360 nan 0.000 0.449 348 P HA -0.133 nan 4.420 nan 0.000 0.259 348 P C -0.726 176.602 177.300 0.046 0.000 1.155 348 P CA 0.841 63.944 63.100 0.007 0.000 0.759 348 P CB -0.021 31.693 31.700 0.022 0.000 0.753 349 H N 3.041 121.998 119.070 -0.189 0.000 3.192 349 H HA 0.078 4.634 4.556 -0.000 0.000 0.295 349 H C 1.097 176.383 175.328 -0.070 0.000 0.943 349 H CA 0.392 56.341 56.048 -0.165 0.000 1.416 349 H CB 0.040 29.629 29.762 -0.287 0.000 1.434 349 H HN 0.696 nan 8.280 nan 0.000 0.565 350 A N 3.156 125.994 122.820 0.030 0.000 2.876 350 A HA -0.217 4.103 4.320 -0.000 0.000 0.287 350 A C 1.057 178.638 177.584 -0.005 0.000 1.455 350 A CA 0.521 52.563 52.037 0.008 0.000 0.744 350 A CB -1.995 17.029 19.000 0.039 0.000 1.041 350 A HN 0.799 nan 8.150 nan 0.000 0.500 351 S N -0.753 114.935 115.700 -0.021 0.000 2.617 351 S HA 0.584 5.054 4.470 -0.000 0.000 0.255 351 S C 1.456 175.995 174.600 -0.102 0.000 1.318 351 S CA -0.073 58.097 58.200 -0.050 0.000 0.978 351 S CB 0.509 63.678 63.200 -0.051 0.000 0.961 351 S HN 0.795 nan 8.310 nan 0.000 0.582 352 L N 0.884 122.014 121.223 -0.154 0.000 1.970 352 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 352 L C 3.273 180.074 176.870 -0.114 0.000 1.071 352 L CA 2.047 56.769 54.840 -0.197 0.000 0.751 352 L CB -1.535 40.390 42.059 -0.224 0.000 0.889 352 L HN 1.064 nan 8.230 nan 0.000 0.432 353 T N -3.091 111.354 114.554 -0.182 0.000 2.684 353 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 353 T C 1.648 176.377 174.700 0.048 0.000 1.036 353 T CA 1.563 63.539 62.100 -0.206 0.000 1.148 353 T CB -0.557 67.994 68.868 -0.528 0.000 0.863 353 T HN 0.314 nan 8.240 nan 0.000 0.436 354 E N 0.969 121.163 120.200 -0.009 0.000 2.147 354 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 354 E C 2.593 179.203 176.600 0.016 0.000 1.005 354 E CA 1.543 57.954 56.400 0.018 0.000 0.810 354 E CB -0.137 29.552 29.700 -0.019 0.000 0.736 354 E HN 0.698 nan 8.360 nan 0.000 0.460 355 Q N -0.737 119.038 119.800 -0.042 0.000 1.994 355 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 355 Q C 1.955 177.909 176.000 -0.077 0.000 0.976 355 Q CA 1.245 56.983 55.803 -0.108 0.000 0.828 355 Q CB -0.209 28.383 28.738 -0.243 0.000 0.894 355 Q HN 0.407 nan 8.270 nan 0.000 0.432 356 Y N 1.368 121.707 120.300 0.065 0.000 2.081 356 Y HA -0.306 4.244 4.550 -0.000 0.000 0.280 356 Y C 2.525 178.499 175.900 0.124 0.000 1.163 356 Y CA 1.404 59.574 58.100 0.116 0.000 1.135 356 Y CB -0.055 38.534 38.460 0.216 0.000 0.970 356 Y HN 0.047 nan 8.280 nan 0.000 0.498 357 K N -0.102 120.502 120.400 0.339 0.000 2.015 357 K HA -0.321 3.999 4.320 -0.000 0.000 0.220 357 K C 2.320 178.992 176.600 0.120 0.000 1.055 357 K CA 1.597 58.009 56.287 0.209 0.000 0.951 357 K CB -0.585 32.032 32.500 0.196 0.000 0.725 357 K HN 0.339 nan 8.250 nan 0.000 0.449 358 A N 1.051 123.921 122.820 0.084 0.000 2.032 358 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 358 A C 1.994 179.602 177.584 0.039 0.000 1.165 358 A CA 1.281 53.343 52.037 0.041 0.000 0.645 358 A CB -0.342 18.666 19.000 0.012 0.000 0.807 358 A HN 0.170 nan 8.150 nan 0.000 0.453 359 L N -1.313 119.944 121.223 0.058 0.000 2.102 359 L HA -0.029 4.311 4.340 -0.000 0.000 0.202 359 L C 2.555 179.472 176.870 0.079 0.000 1.076 359 L CA 1.346 56.222 54.840 0.060 0.000 0.761 359 L CB -1.112 40.985 42.059 0.063 0.000 0.921 359 L HN 0.347 nan 8.230 nan 0.000 0.444 360 M N -0.434 119.232 119.600 0.110 0.000 2.213 360 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 360 M C 2.457 178.785 176.300 0.047 0.000 1.062 360 M CA 1.309 56.657 55.300 0.080 0.000 1.105 360 M CB -1.525 31.122 32.600 0.079 0.000 1.385 360 M HN 0.193 nan 8.290 nan 0.000 0.417 361 A N 1.024 123.871 122.820 0.046 0.000 1.869 361 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 361 A C 2.328 179.923 177.584 0.019 0.000 1.203 361 A CA 3.101 55.154 52.037 0.028 0.000 0.638 361 A CB -1.477 17.539 19.000 0.027 0.000 0.831 361 A HN 0.541 nan 8.150 nan 0.000 0.450 362 T N 0.133 114.700 114.554 0.021 0.000 2.680 362 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 362 T C 1.413 176.119 174.700 0.009 0.000 1.033 362 T CA 1.595 63.703 62.100 0.014 0.000 1.152 362 T CB -0.399 68.478 68.868 0.016 0.000 0.859 362 T HN 0.554 nan 8.240 nan 0.000 0.452 363 E N 0.578 120.786 120.200 0.013 0.000 2.511 363 E HA 0.165 4.515 4.350 -0.000 0.000 0.196 363 E C 1.813 178.412 176.600 -0.002 0.000 1.066 363 E CA 0.604 57.006 56.400 0.003 0.000 0.871 363 E CB -0.196 29.507 29.700 0.005 0.000 0.863 363 E HN 0.722 nan 8.360 nan 0.000 0.520 364 G N 0.707 109.509 108.800 0.003 0.000 2.175 364 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 364 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 364 G C 0.463 175.362 174.900 -0.002 0.000 0.982 364 G CA 0.322 45.421 45.100 -0.001 0.000 0.641 364 G HN 0.185 nan 8.290 nan 0.000 0.527 365 V N 1.711 121.626 119.914 0.002 0.000 2.546 365 V HA 0.440 4.560 4.120 -0.000 0.000 0.284 365 V C 0.522 176.615 176.094 -0.001 0.000 1.050 365 V CA -0.688 61.611 62.300 -0.002 0.000 0.981 365 V CB 1.742 33.565 31.823 0.001 0.000 0.990 365 V HN 0.416 nan 8.190 nan 0.000 0.474 366 N N 4.535 123.229 118.700 -0.011 0.000 2.425 366 N HA 0.439 5.179 4.740 -0.000 0.000 0.268 366 N C -1.080 174.410 175.510 -0.033 0.000 0.991 366 N CA -0.314 52.729 53.050 -0.013 0.000 0.931 366 N CB 1.619 40.098 38.487 -0.012 0.000 1.130 366 N HN 0.775 nan 8.380 nan 0.000 0.493 367 I N 2.091 122.635 120.570 -0.043 0.000 2.797 367 I HA 0.738 4.908 4.170 -0.000 0.000 0.307 367 I C -1.249 174.790 176.117 -0.130 0.000 1.033 367 I CA -0.666 60.563 61.300 -0.117 0.000 1.071 367 I CB 1.881 39.785 38.000 -0.160 0.000 1.255 367 I HN 0.589 nan 8.210 nan 0.000 0.445 368 A N 5.659 128.346 122.820 -0.221 0.000 2.488 368 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 368 A C -1.777 175.690 177.584 -0.196 0.000 1.045 368 A CA -0.355 51.608 52.037 -0.122 0.000 0.703 368 A CB 0.762 19.743 19.000 -0.032 0.000 1.271 368 A HN 0.550 nan 8.150 nan 0.000 0.400 369 F N 1.771 121.745 119.950 0.039 0.000 2.415 369 F HA 0.526 5.053 4.527 -0.000 0.000 0.348 369 F C 1.409 177.229 175.800 0.033 0.000 1.119 369 F CA 0.010 58.033 58.000 0.038 0.000 1.069 369 F CB 2.089 41.105 39.000 0.026 0.000 1.124 369 F HN 0.619 nan 8.300 nan 0.000 0.472 370 T N -0.949 113.721 114.554 0.193 0.000 2.882 370 T HA 0.174 4.524 4.350 -0.000 0.000 0.287 370 T C 1.201 175.975 174.700 0.124 0.000 1.014 370 T CA -0.406 61.768 62.100 0.124 0.000 1.049 370 T CB 1.190 70.109 68.868 0.085 0.000 1.001 370 T HN 0.660 nan 8.240 nan 0.000 0.525 371 T N 1.738 116.342 114.554 0.084 0.000 2.580 371 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 371 T C 1.505 176.243 174.700 0.063 0.000 1.063 371 T CA 1.765 63.904 62.100 0.066 0.000 1.170 371 T CB -0.711 68.185 68.868 0.047 0.000 0.863 371 T HN 0.738 nan 8.240 nan 0.000 0.418 372 D N 1.451 121.886 120.400 0.058 0.000 2.228 372 D HA -0.102 4.538 4.640 -0.000 0.000 0.203 372 D C 2.329 178.668 176.300 0.066 0.000 0.988 372 D CA 1.267 55.299 54.000 0.052 0.000 0.864 372 D CB -0.319 40.508 40.800 0.045 0.000 0.928 372 D HN 0.477 nan 8.370 nan 0.000 0.469 373 A N 0.692 123.569 122.820 0.094 0.000 1.873 373 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 373 A C 2.603 180.244 177.584 0.095 0.000 1.186 373 A CA 1.124 53.234 52.037 0.122 0.000 0.616 373 A CB -0.715 18.406 19.000 0.202 0.000 0.823 373 A HN 0.139 nan 8.150 nan 0.000 0.442 374 V N 0.070 120.031 119.914 0.078 0.000 2.295 374 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 374 V C 2.502 178.615 176.094 0.032 0.000 1.049 374 V CA 2.390 64.702 62.300 0.019 0.000 1.024 374 V CB -0.703 31.119 31.823 -0.002 0.000 0.648 374 V HN 0.629 nan 8.190 nan 0.000 0.447 375 K N 0.036 120.462 120.400 0.043 0.000 2.113 375 K HA -0.295 4.025 4.320 -0.000 0.000 0.208 375 K C 2.167 178.792 176.600 0.042 0.000 1.047 375 K CA 1.957 58.269 56.287 0.043 0.000 0.928 375 K CB -0.106 32.415 32.500 0.034 0.000 0.716 375 K HN 0.289 nan 8.250 nan 0.000 0.446 376 K N 0.926 121.350 120.400 0.040 0.000 2.007 376 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 376 K C 1.764 178.384 176.600 0.033 0.000 1.047 376 K CA 1.301 57.609 56.287 0.035 0.000 0.937 376 K CB -0.267 32.257 32.500 0.039 0.000 0.718 376 K HN 0.101 nan 8.250 nan 0.000 0.438 377 I N 0.861 121.444 120.570 0.022 0.000 2.113 377 I HA -0.384 3.786 4.170 -0.000 0.000 0.242 377 I C 2.308 178.430 176.117 0.008 0.000 1.064 377 I CA 1.647 62.944 61.300 -0.006 0.000 1.320 377 I CB -0.596 37.376 38.000 -0.046 0.000 1.028 377 I HN 0.316 nan 8.210 nan 0.000 0.406 378 A N 0.307 123.154 122.820 0.045 0.000 1.845 378 A HA -0.267 4.053 4.320 -0.000 0.000 0.215 378 A C 2.194 179.917 177.584 0.231 0.000 1.195 378 A CA 1.981 54.105 52.037 0.146 0.000 0.616 378 A CB -0.795 18.325 19.000 0.199 0.000 0.832 378 A HN 0.397 nan 8.150 nan 0.000 0.443 379 E N -0.402 119.881 120.200 0.138 0.000 2.219 379 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 379 E C 2.045 178.708 176.600 0.105 0.000 0.998 379 E CA 1.248 57.695 56.400 0.079 0.000 0.818 379 E CB -0.257 29.445 29.700 0.003 0.000 0.741 379 E HN 0.609 nan 8.360 nan 0.000 0.477 380 A N 0.593 123.470 122.820 0.095 0.000 1.854 380 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 380 A C 2.362 180.018 177.584 0.120 0.000 1.192 380 A CA 1.547 53.632 52.037 0.079 0.000 0.611 380 A CB -0.955 18.066 19.000 0.035 0.000 0.832 380 A HN 0.340 nan 8.150 nan 0.000 0.442 381 A N -0.786 122.091 122.820 0.095 0.000 1.859 381 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 381 A C 2.163 179.918 177.584 0.285 0.000 1.198 381 A CA 1.718 53.781 52.037 0.045 0.000 0.629 381 A CB -1.056 17.780 19.000 -0.274 0.000 0.830 381 A HN 0.715 nan 8.150 nan 0.000 0.446 382 F N 0.315 120.473 119.950 0.347 0.000 2.043 382 F HA -0.344 4.183 4.527 -0.000 0.000 0.297 382 F C 2.482 178.389 175.800 0.178 0.000 1.118 382 F CA 2.331 60.566 58.000 0.392 0.000 1.202 382 F CB -0.113 39.060 39.000 0.289 0.000 0.965 382 F HN 0.262 nan 8.300 nan 0.000 0.482 383 R N 0.801 121.591 120.500 0.484 0.000 2.206 383 R HA -0.281 4.059 4.340 -0.000 0.000 0.240 383 R C 2.229 178.676 176.300 0.246 0.000 1.117 383 R CA 2.618 58.881 56.100 0.272 0.000 0.915 383 R CB -1.529 28.845 30.300 0.124 0.000 0.888 383 R HN 0.438 nan 8.270 nan 0.000 0.432 384 V N 0.670 120.691 119.914 0.178 0.000 2.295 384 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 384 V C 1.699 177.868 176.094 0.125 0.000 1.049 384 V CA 2.527 64.901 62.300 0.123 0.000 1.024 384 V CB -0.723 31.148 31.823 0.081 0.000 0.648 384 V HN 0.498 nan 8.190 nan 0.000 0.447 385 N N 0.514 119.299 118.700 0.143 0.000 2.091 385 N HA -0.259 4.481 4.740 -0.000 0.000 0.193 385 N C 1.857 177.409 175.510 0.071 0.000 1.021 385 N CA 2.274 55.377 53.050 0.088 0.000 0.862 385 N CB -0.420 38.115 38.487 0.079 0.000 1.018 385 N HN 0.841 nan 8.380 nan 0.000 0.429 386 E N 0.289 120.572 120.200 0.139 0.000 2.047 386 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 386 E C 1.187 177.853 176.600 0.111 0.000 0.987 386 E CA 0.995 57.481 56.400 0.144 0.000 0.799 386 E CB 0.143 30.028 29.700 0.307 0.000 0.752 386 E HN 0.111 nan 8.360 nan 0.000 0.449 387 K N 0.268 120.737 120.400 0.117 0.000 2.283 387 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 387 K C 1.493 178.131 176.600 0.064 0.000 1.048 387 K CA 1.405 57.742 56.287 0.083 0.000 0.948 387 K CB 0.026 32.573 32.500 0.078 0.000 0.742 387 K HN 0.422 nan 8.250 nan 0.000 0.458 388 T N -2.241 112.349 114.554 0.060 0.000 2.512 388 T HA 0.198 4.548 4.350 -0.000 0.000 0.211 388 T C -0.485 174.237 174.700 0.035 0.000 0.767 388 T CA -0.732 61.395 62.100 0.045 0.000 1.287 388 T CB 0.489 69.382 68.868 0.042 0.000 1.656 388 T HN -0.170 nan 8.240 nan 0.000 0.479 389 E N 2.770 122.987 120.200 0.029 0.000 1.985 389 E HA 0.152 4.502 4.350 -0.000 0.000 0.268 389 E C -0.112 176.500 176.600 0.021 0.000 1.219 389 E CA -0.198 56.214 56.400 0.020 0.000 0.942 389 E CB -0.517 29.193 29.700 0.016 0.000 1.045 389 E HN 0.478 nan 8.360 nan 0.000 0.413 390 N N 5.258 123.968 118.700 0.016 0.000 2.423 390 N HA -0.068 4.672 4.740 -0.000 0.000 0.275 390 N C 0.226 175.746 175.510 0.017 0.000 1.283 390 N CA 0.144 53.201 53.050 0.012 0.000 0.932 390 N CB 0.222 38.700 38.487 -0.015 0.000 1.185 390 N HN 0.646 nan 8.380 nan 0.000 0.483 391 I N 1.297 121.884 120.570 0.028 0.000 3.805 391 I HA 0.373 4.543 4.170 -0.000 0.000 0.337 391 I C 1.101 177.246 176.117 0.046 0.000 1.539 391 I CA -0.590 60.725 61.300 0.025 0.000 1.176 391 I CB -0.212 37.796 38.000 0.013 0.000 1.248 391 I HN 0.483 nan 8.210 nan 0.000 0.437 392 G N 2.297 111.142 108.800 0.075 0.000 2.582 392 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.288 392 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.288 392 G C 0.836 175.867 174.900 0.219 0.000 1.247 392 G CA 0.676 45.862 45.100 0.143 0.000 0.972 392 G HN 0.748 nan 8.290 nan 0.000 0.557 393 A N -0.941 122.009 122.820 0.216 0.000 2.167 393 A HA 0.175 4.495 4.320 -0.000 0.000 0.214 393 A C 2.394 179.990 177.584 0.020 0.000 1.151 393 A CA 1.922 54.040 52.037 0.135 0.000 0.735 393 A CB -0.296 18.835 19.000 0.219 0.000 0.802 393 A HN 0.524 nan 8.150 nan 0.000 0.467 394 R N 0.071 120.585 120.500 0.022 0.000 2.103 394 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 394 R C 2.035 178.343 176.300 0.012 0.000 1.142 394 R CA 1.607 57.702 56.100 -0.008 0.000 0.960 394 R CB -0.697 29.573 30.300 -0.049 0.000 0.858 394 R HN 0.495 nan 8.270 nan 0.000 0.439 395 R N 1.029 121.502 120.500 -0.046 0.000 2.204 395 R HA -0.110 4.230 4.340 -0.000 0.000 0.253 395 R C 2.109 178.321 176.300 -0.147 0.000 1.172 395 R CA 1.233 57.281 56.100 -0.086 0.000 0.994 395 R CB -0.650 29.595 30.300 -0.093 0.000 0.874 395 R HN 0.277 nan 8.270 nan 0.000 0.462 396 L N -1.529 119.561 121.223 -0.222 0.000 2.044 396 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 396 L C 2.286 179.105 176.870 -0.085 0.000 1.075 396 L CA 1.384 56.087 54.840 -0.228 0.000 0.747 396 L CB -0.697 41.182 42.059 -0.299 0.000 0.903 396 L HN 0.384 nan 8.230 nan 0.000 0.435 397 H N -0.761 118.257 119.070 -0.085 0.000 2.422 397 H HA -0.154 4.402 4.556 0.000 0.000 0.298 397 H C 2.249 177.577 175.328 -0.000 0.000 1.098 397 H CA 1.721 57.757 56.048 -0.020 0.000 1.315 397 H CB -0.061 29.688 29.762 -0.023 0.000 1.382 397 H HN 0.341 nan 8.280 nan 0.000 0.523 398 T N 0.577 115.189 114.554 0.096 0.000 2.612 398 T HA -0.108 4.242 4.350 -0.000 0.000 0.259 398 T C 2.434 177.141 174.700 0.013 0.000 1.065 398 T CA 1.381 63.507 62.100 0.044 0.000 1.167 398 T CB -0.432 68.446 68.868 0.017 0.000 0.863 398 T HN 0.059 nan 8.240 nan 0.000 0.407 399 V N 2.041 121.942 119.914 -0.021 0.000 2.332 399 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 399 V C 2.672 178.735 176.094 -0.051 0.000 1.055 399 V CA 1.464 63.740 62.300 -0.040 0.000 1.038 399 V CB -0.627 31.162 31.823 -0.057 0.000 0.651 399 V HN 0.431 nan 8.190 nan 0.000 0.450 400 M N -0.411 119.162 119.600 -0.045 0.000 2.073 400 M HA -0.214 4.266 4.480 -0.000 0.000 0.258 400 M C 2.285 178.535 176.300 -0.083 0.000 1.070 400 M CA 2.055 57.322 55.300 -0.055 0.000 1.103 400 M CB -1.248 31.408 32.600 0.094 0.000 1.321 400 M HN 0.398 nan 8.290 nan 0.000 0.405 401 E N 0.114 120.340 120.200 0.042 0.000 2.118 401 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 401 E C 2.033 178.614 176.600 -0.030 0.000 0.992 401 E CA 1.448 57.879 56.400 0.052 0.000 0.804 401 E CB -0.247 29.522 29.700 0.115 0.000 0.741 401 E HN 0.360 nan 8.360 nan 0.000 0.458 402 R N -0.319 120.160 120.500 -0.034 0.000 2.152 402 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 402 R C 2.380 178.628 176.300 -0.088 0.000 1.117 402 R CA 1.236 57.308 56.100 -0.047 0.000 0.981 402 R CB -0.198 30.081 30.300 -0.034 0.000 0.870 402 R HN 0.386 nan 8.270 nan 0.000 0.451 403 L N -0.831 120.312 121.223 -0.134 0.000 2.130 403 L HA 0.050 4.390 4.340 -0.000 0.000 0.200 403 L C 1.335 178.045 176.870 -0.265 0.000 1.075 403 L CA 0.635 55.351 54.840 -0.206 0.000 0.768 403 L CB -0.019 41.915 42.059 -0.209 0.000 0.933 403 L HN 0.152 nan 8.230 nan 0.000 0.451 404 M N 0.705 120.116 119.600 -0.315 0.000 2.776 404 M HA -0.110 4.370 4.480 -0.000 0.000 0.233 404 M C 1.205 177.411 176.300 -0.157 0.000 1.078 404 M CA 0.595 55.691 55.300 -0.341 0.000 1.058 404 M CB -1.674 30.485 32.600 -0.735 0.000 1.611 404 M HN 0.420 nan 8.290 nan 0.000 0.541 405 D N 1.694 122.028 120.400 -0.110 0.000 2.212 405 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 405 D C 1.441 177.747 176.300 0.011 0.000 1.004 405 D CA 1.869 55.845 54.000 -0.040 0.000 0.864 405 D CB 0.343 41.114 40.800 -0.049 0.000 1.027 405 D HN 0.178 nan 8.370 nan 0.000 0.455 406 K N 0.732 121.143 120.400 0.017 0.000 1.980 406 K HA -0.145 4.175 4.320 -0.000 0.000 0.223 406 K C 2.305 178.980 176.600 0.126 0.000 1.052 406 K CA 1.222 57.557 56.287 0.079 0.000 0.974 406 K CB -1.018 31.537 32.500 0.091 0.000 0.734 406 K HN 0.355 nan 8.250 nan 0.000 0.447 407 I N 0.668 121.295 120.570 0.094 0.000 2.181 407 I HA -0.392 3.778 4.170 -0.000 0.000 0.247 407 I C 2.435 178.609 176.117 0.096 0.000 1.081 407 I CA 1.564 62.916 61.300 0.087 0.000 1.340 407 I CB -0.515 37.517 38.000 0.053 0.000 1.036 407 I HN 0.202 nan 8.210 nan 0.000 0.417 408 S N 0.046 115.804 115.700 0.096 0.000 2.402 408 S HA -0.218 4.252 4.470 -0.000 0.000 0.233 408 S C 1.804 176.518 174.600 0.189 0.000 1.030 408 S CA 1.472 59.750 58.200 0.131 0.000 1.003 408 S CB -0.315 62.963 63.200 0.130 0.000 0.813 408 S HN 0.412 nan 8.310 nan 0.000 0.477 409 F N 2.050 122.014 119.950 0.024 0.000 2.059 409 F HA 0.032 4.559 4.527 0.000 0.000 0.289 409 F C 2.586 178.397 175.800 0.019 0.000 1.128 409 F CA 1.853 59.866 58.000 0.022 0.000 1.181 409 F CB -0.968 38.042 39.000 0.017 0.000 1.012 409 F HN 0.139 nan 8.300 nan 0.000 0.473 410 S N 0.914 116.680 115.700 0.110 0.000 2.447 410 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 410 S C 2.221 176.799 174.600 -0.037 0.000 1.006 410 S CA 0.680 58.861 58.200 -0.032 0.000 0.957 410 S CB -0.956 62.290 63.200 0.076 0.000 0.773 410 S HN 0.517 nan 8.310 nan 0.000 0.507 411 A N 1.561 124.386 122.820 0.009 0.000 2.042 411 A HA -0.193 4.127 4.320 -0.000 0.000 0.222 411 A C 2.278 179.846 177.584 -0.026 0.000 1.167 411 A CA 1.901 53.941 52.037 0.004 0.000 0.649 411 A CB -1.010 18.009 19.000 0.032 0.000 0.809 411 A HN 0.464 nan 8.150 nan 0.000 0.457 412 S N 0.378 116.039 115.700 -0.065 0.000 2.343 412 S HA -0.179 4.291 4.470 -0.000 0.000 0.219 412 S C 1.370 175.927 174.600 -0.071 0.000 1.033 412 S CA 1.668 59.822 58.200 -0.077 0.000 1.014 412 S CB -0.402 62.722 63.200 -0.128 0.000 0.915 412 S HN 0.841 nan 8.310 nan 0.000 0.435 413 D N -0.099 120.247 120.400 -0.090 0.000 2.395 413 D HA 0.107 4.747 4.640 -0.000 0.000 0.226 413 D C 0.770 177.042 176.300 -0.046 0.000 1.146 413 D CA -0.016 53.943 54.000 -0.068 0.000 0.830 413 D CB -0.237 40.514 40.800 -0.083 0.000 0.958 413 D HN 0.410 nan 8.370 nan 0.000 0.501 414 M N 0.214 119.791 119.600 -0.038 0.000 2.560 414 M HA 0.128 4.608 4.480 -0.000 0.000 0.297 414 M C 0.136 176.424 176.300 -0.020 0.000 1.201 414 M CA -0.491 54.795 55.300 -0.024 0.000 0.973 414 M CB 0.020 32.611 32.600 -0.015 0.000 1.401 414 M HN -0.104 nan 8.290 nan 0.000 0.497 415 N N 0.971 119.658 118.700 -0.022 0.000 2.187 415 N HA -0.120 4.620 4.740 -0.000 0.000 0.236 415 N C 1.199 176.699 175.510 -0.016 0.000 1.244 415 N CA 2.477 55.516 53.050 -0.017 0.000 0.850 415 N CB 0.486 38.963 38.487 -0.018 0.000 1.090 415 N HN 0.643 nan 8.380 nan 0.000 0.450 416 G N 1.447 110.238 108.800 -0.014 0.000 3.246 416 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.227 416 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.227 416 G C 0.232 175.122 174.900 -0.016 0.000 1.291 416 G CA 1.031 46.123 45.100 -0.014 0.000 0.900 416 G HN 0.798 nan 8.290 nan 0.000 0.538 417 Q N 1.014 120.803 119.800 -0.019 0.000 2.593 417 Q HA 0.361 4.701 4.340 -0.000 0.000 0.285 417 Q C 0.447 176.431 176.000 -0.026 0.000 1.185 417 Q CA 1.332 57.121 55.803 -0.024 0.000 1.012 417 Q CB -0.031 28.691 28.738 -0.027 0.000 1.322 417 Q HN 0.865 nan 8.270 nan 0.000 0.500 418 T N -2.887 111.646 114.554 -0.035 0.000 2.937 418 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 418 T C -0.583 174.083 174.700 -0.056 0.000 0.991 418 T CA -0.949 61.127 62.100 -0.040 0.000 0.990 418 T CB 0.997 69.844 68.868 -0.035 0.000 0.991 418 T HN 0.284 nan 8.240 nan 0.000 0.440 419 V N 3.566 123.442 119.914 -0.063 0.000 2.481 419 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 419 V C 0.509 176.545 176.094 -0.095 0.000 1.042 419 V CA -0.893 61.359 62.300 -0.080 0.000 0.928 419 V CB 1.302 33.105 31.823 -0.034 0.000 0.986 419 V HN 1.024 nan 8.190 nan 0.000 0.462 420 N N 4.666 123.302 118.700 -0.108 0.000 2.707 420 N HA 0.350 5.090 4.740 -0.000 0.000 0.235 420 N C -0.583 174.909 175.510 -0.030 0.000 1.028 420 N CA -0.476 52.526 53.050 -0.080 0.000 0.906 420 N CB 0.668 39.114 38.487 -0.069 0.000 1.131 420 N HN 0.665 nan 8.380 nan 0.000 0.509 421 I N 3.390 123.967 120.570 0.012 0.000 2.471 421 I HA 0.014 4.184 4.170 -0.000 0.000 0.294 421 I C 0.130 176.343 176.117 0.161 0.000 1.123 421 I CA -0.239 61.191 61.300 0.217 0.000 1.336 421 I CB -0.225 37.747 38.000 -0.047 0.000 1.430 421 I HN 0.478 nan 8.210 nan 0.000 0.533 422 D N 5.118 125.630 120.400 0.186 0.000 2.525 422 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 422 D C 0.915 177.299 176.300 0.140 0.000 1.072 422 D CA -0.785 53.291 54.000 0.127 0.000 1.067 422 D CB 1.085 41.926 40.800 0.069 0.000 1.282 422 D HN 0.311 nan 8.370 nan 0.000 0.587 423 A N 0.046 122.924 122.820 0.096 0.000 1.948 423 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 423 A C 2.108 179.744 177.584 0.087 0.000 1.177 423 A CA 2.914 54.999 52.037 0.080 0.000 0.636 423 A CB -1.376 17.656 19.000 0.054 0.000 0.815 423 A HN 0.708 nan 8.150 nan 0.000 0.449 424 A N -1.253 121.618 122.820 0.085 0.000 1.841 424 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 424 A C 2.120 179.793 177.584 0.148 0.000 1.199 424 A CA 1.583 53.668 52.037 0.081 0.000 0.621 424 A CB -1.218 17.809 19.000 0.045 0.000 0.835 424 A HN 0.694 nan 8.150 nan 0.000 0.445 425 Y N 0.376 120.674 120.300 -0.002 0.000 1.956 425 Y HA -0.355 4.195 4.550 -0.000 0.000 0.258 425 Y C 2.552 178.452 175.900 0.000 0.000 1.152 425 Y CA 1.955 60.050 58.100 -0.008 0.000 1.093 425 Y CB -0.382 38.066 38.460 -0.021 0.000 0.945 425 Y HN 0.159 nan 8.280 nan 0.000 0.488 426 V N 0.499 120.475 119.914 0.105 0.000 2.231 426 V HA -0.447 3.673 4.120 -0.000 0.000 0.250 426 V C 2.650 178.749 176.094 0.008 0.000 1.058 426 V CA 2.094 64.371 62.300 -0.038 0.000 1.022 426 V CB -1.667 30.159 31.823 0.005 0.000 0.640 426 V HN 0.650 nan 8.190 nan 0.000 0.445 427 A N -0.228 122.620 122.820 0.047 0.000 1.997 427 A HA -0.354 3.966 4.320 -0.000 0.000 0.221 427 A C 2.154 179.761 177.584 0.039 0.000 1.172 427 A CA 2.370 54.429 52.037 0.038 0.000 0.645 427 A CB -0.661 18.365 19.000 0.043 0.000 0.813 427 A HN 0.755 nan 8.150 nan 0.000 0.454 428 D N -0.391 120.050 120.400 0.068 0.000 2.121 428 D HA -0.015 4.625 4.640 -0.000 0.000 0.209 428 D C 2.121 178.448 176.300 0.044 0.000 0.981 428 D CA 1.369 55.412 54.000 0.071 0.000 0.875 428 D CB -0.393 40.481 40.800 0.124 0.000 1.016 428 D HN 0.292 nan 8.370 nan 0.000 0.452 429 A N 0.706 123.550 122.820 0.039 0.000 2.117 429 A HA -0.184 4.136 4.320 -0.000 0.000 0.224 429 A C 2.550 180.110 177.584 -0.041 0.000 1.167 429 A CA 1.493 53.510 52.037 -0.033 0.000 0.664 429 A CB -0.719 18.167 19.000 -0.190 0.000 0.811 429 A HN 0.464 nan 8.150 nan 0.000 0.470 430 L N -2.709 118.497 121.223 -0.028 0.000 2.200 430 L HA 0.355 4.695 4.340 -0.000 0.000 0.200 430 L C 1.587 178.453 176.870 -0.006 0.000 1.072 430 L CA 0.507 55.334 54.840 -0.022 0.000 0.787 430 L CB -0.928 41.120 42.059 -0.018 0.000 0.957 430 L HN 0.667 nan 8.230 nan 0.000 0.459 431 G N 0.522 109.324 108.800 0.004 0.000 2.587 431 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 431 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 431 G C -0.646 174.259 174.900 0.009 0.000 1.327 431 G CA -0.562 44.543 45.100 0.007 0.000 0.898 431 G HN 0.256 nan 8.290 nan 0.000 0.551 432 E N -1.318 118.888 120.200 0.010 0.000 2.254 432 E HA 0.599 4.949 4.350 -0.000 0.000 0.261 432 E C -0.166 176.442 176.600 0.014 0.000 1.051 432 E CA -0.870 55.537 56.400 0.012 0.000 0.902 432 E CB 1.956 31.662 29.700 0.011 0.000 1.168 432 E HN 0.476 nan 8.360 nan 0.000 0.423 433 V N 1.555 121.480 119.914 0.018 0.000 2.532 433 V HA 0.258 4.378 4.120 -0.000 0.000 0.295 433 V C -0.065 176.043 176.094 0.023 0.000 1.041 433 V CA -0.761 61.553 62.300 0.023 0.000 0.926 433 V CB 1.593 33.436 31.823 0.032 0.000 0.992 433 V HN 0.377 nan 8.190 nan 0.000 0.457 434 V N 4.052 123.980 119.914 0.024 0.000 2.713 434 V HA 0.555 4.675 4.120 -0.000 0.000 0.307 434 V C 0.468 176.580 176.094 0.029 0.000 1.052 434 V CA 0.055 62.368 62.300 0.023 0.000 0.967 434 V CB 1.497 33.332 31.823 0.020 0.000 1.019 434 V HN 1.157 nan 8.190 nan 0.000 0.459 435 E N 1.177 121.395 120.200 0.029 0.000 3.541 435 E HA 0.079 4.429 4.350 -0.000 0.000 0.275 435 E C 0.300 176.921 176.600 0.036 0.000 1.217 435 E CA -0.547 55.875 56.400 0.035 0.000 1.883 435 E CB 0.055 29.777 29.700 0.037 0.000 1.954 435 E HN 0.390 nan 8.360 nan 0.000 0.889 436 N N 2.317 121.034 118.700 0.029 0.000 2.719 436 N HA -0.120 4.620 4.740 -0.000 0.000 0.207 436 N C 0.864 176.388 175.510 0.023 0.000 1.551 436 N CA 0.884 53.951 53.050 0.027 0.000 0.914 436 N CB -0.025 38.472 38.487 0.018 0.000 1.215 436 N HN 0.412 nan 8.380 nan 0.000 0.480 437 E N 0.783 121.003 120.200 0.033 0.000 2.097 437 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 437 E C 0.286 176.908 176.600 0.037 0.000 1.000 437 E CA 1.087 57.507 56.400 0.033 0.000 0.804 437 E CB 0.270 30.002 29.700 0.054 0.000 0.740 437 E HN 0.332 nan 8.360 nan 0.000 0.454 438 D N -0.011 120.440 120.400 0.085 0.000 1.864 438 D HA -0.025 4.615 4.640 -0.000 0.000 0.255 438 D C 1.523 177.850 176.300 0.046 0.000 1.119 438 D CA 0.878 54.965 54.000 0.145 0.000 0.941 438 D CB -0.293 40.604 40.800 0.162 0.000 1.300 438 D HN 0.161 nan 8.370 nan 0.000 0.485 439 L N -1.333 119.939 121.223 0.082 0.000 7.314 439 L HA -0.436 3.904 4.340 -0.000 0.000 0.088 439 L C 1.854 178.681 176.870 -0.072 0.000 1.302 439 L CA 1.072 55.927 54.840 0.024 0.000 1.585 439 L CB -1.701 40.363 42.059 0.008 0.000 2.751 439 L HN 0.833 nan 8.230 nan 0.000 1.116 440 S N -0.750 114.904 115.700 -0.077 0.000 4.135 440 S HA -0.428 4.042 4.470 -0.000 0.000 0.538 440 S C 1.299 175.765 174.600 -0.224 0.000 1.522 440 S CA 1.913 60.037 58.200 -0.126 0.000 3.869 440 S CB -0.856 62.261 63.200 -0.137 0.000 1.628 440 S HN 0.675 nan 8.310 nan 0.000 0.492 441 R N 1.272 121.538 120.500 -0.391 0.000 2.386 441 R HA -0.218 4.122 4.340 -0.000 0.000 0.252 441 R C 1.621 177.606 176.300 -0.524 0.000 1.058 441 R CA 2.563 58.292 56.100 -0.617 0.000 0.938 441 R CB -1.574 28.039 30.300 -1.144 0.000 0.931 441 R HN 0.797 nan 8.270 nan 0.000 0.455 442 F N -0.406 119.547 119.950 0.004 0.000 2.908 442 F HA 0.487 5.014 4.527 -0.000 0.000 0.328 442 F C 0.263 176.065 175.800 0.004 0.000 1.211 442 F CA -0.578 57.425 58.000 0.004 0.000 1.291 442 F CB 0.387 39.390 39.000 0.004 0.000 0.962 442 F HN -0.173 nan 8.300 nan 0.000 0.505 443 I N 1.596 122.209 120.570 0.071 0.000 2.610 443 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 443 I C -1.111 175.020 176.117 0.024 0.000 1.163 443 I CA -0.721 60.612 61.300 0.055 0.000 1.044 443 I CB 3.076 41.100 38.000 0.040 0.000 1.251 443 I HN 0.123 nan 8.210 nan 0.000 0.424 444 L N 0.000 121.241 121.223 0.029 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.851 54.840 0.018 0.000 0.813 444 L CB 0.000 42.071 42.059 0.020 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502