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_W 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 XXXXXXEELK 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 0.000 174.390 174.600 -0.349 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 E N 0.568 120.291 120.200 -0.795 0.000 2.449 3 E HA 0.656 5.006 4.350 0.000 0.000 0.278 3 E C -0.318 175.772 176.600 -0.849 0.000 0.992 3 E CA -0.594 55.265 56.400 -0.901 0.000 0.807 3 E CB 1.019 30.018 29.700 -1.168 0.000 1.350 3 E HN 0.168 nan 8.360 nan 0.000 0.462 4 M N -0.162 119.130 119.600 -0.513 0.000 1.703 4 M HA 0.316 4.796 4.480 0.000 0.000 0.160 4 M C 0.408 176.555 176.300 -0.254 0.000 1.205 4 M CA 0.137 55.249 55.300 -0.313 0.000 0.775 4 M CB 0.241 32.727 32.600 -0.190 0.000 1.051 4 M HN 0.437 nan 8.290 nan 0.000 0.417 5 T N -0.301 114.190 114.554 -0.105 0.000 2.900 5 T HA 0.395 4.745 4.350 0.000 0.000 0.295 5 T C -2.095 172.600 174.700 -0.008 0.000 1.044 5 T CA -2.264 59.829 62.100 -0.012 0.000 0.995 5 T CB 1.458 70.343 68.868 0.028 0.000 1.072 5 T HN 0.347 nan 8.240 nan 0.000 0.473 6 P HA -0.120 nan 4.420 nan 0.000 0.214 6 P C 1.415 178.719 177.300 0.007 0.000 1.163 6 P CA 1.008 64.116 63.100 0.013 0.000 0.883 6 P CB 0.159 31.877 31.700 0.031 0.000 0.788 7 R N 0.435 120.943 120.500 0.015 0.000 2.204 7 R HA -0.187 4.153 4.340 0.000 0.000 0.253 7 R C 2.200 178.501 176.300 0.003 0.000 1.172 7 R CA 1.904 58.010 56.100 0.010 0.000 0.994 7 R CB -0.657 29.652 30.300 0.015 0.000 0.874 7 R HN 0.367 nan 8.270 nan 0.000 0.462 8 E N -1.276 118.922 120.200 -0.003 0.000 2.201 8 E HA 0.056 4.406 4.350 0.000 0.000 0.193 8 E C 1.899 178.490 176.600 -0.015 0.000 0.957 8 E CA 0.588 56.982 56.400 -0.010 0.000 0.858 8 E CB 0.050 29.740 29.700 -0.017 0.000 0.816 8 E HN 0.283 nan 8.360 nan 0.000 0.475 9 I N 1.390 121.947 120.570 -0.022 0.000 2.248 9 I HA -0.296 3.874 4.170 0.000 0.000 0.248 9 I C 2.289 178.395 176.117 -0.018 0.000 1.107 9 I CA 0.864 62.146 61.300 -0.030 0.000 1.373 9 I CB -0.513 37.465 38.000 -0.036 0.000 1.055 9 I HN -0.013 nan 8.210 nan 0.000 0.418 10 V N 0.572 120.480 119.914 -0.010 0.000 2.214 10 V HA -0.328 3.792 4.120 0.000 0.000 0.247 10 V C 2.484 178.578 176.094 -0.000 0.000 1.051 10 V CA 2.477 64.774 62.300 -0.005 0.000 1.003 10 V CB -0.935 30.886 31.823 -0.002 0.000 0.635 10 V HN 0.397 nan 8.190 nan 0.000 0.447 11 S N -0.850 114.850 115.700 0.000 0.000 2.441 11 S HA -0.283 4.187 4.470 0.000 0.000 0.242 11 S C 1.900 176.510 174.600 0.017 0.000 1.018 11 S CA 1.823 60.025 58.200 0.003 0.000 0.988 11 S CB -0.396 62.805 63.200 0.001 0.000 0.778 11 S HN 0.747 nan 8.310 nan 0.000 0.498 12 E N 0.357 120.569 120.200 0.020 0.000 2.385 12 E HA 0.101 4.451 4.350 0.000 0.000 0.194 12 E C 1.574 178.226 176.600 0.088 0.000 1.013 12 E CA 0.197 56.625 56.400 0.046 0.000 0.866 12 E CB 0.075 29.783 29.700 0.014 0.000 0.832 12 E HN 0.457 nan 8.360 nan 0.000 0.500 13 L N 0.498 121.753 121.223 0.053 0.000 2.416 13 L HA 0.031 4.371 4.340 0.000 0.000 0.216 13 L C 0.940 177.861 176.870 0.085 0.000 1.098 13 L CA 0.172 55.052 54.840 0.068 0.000 0.840 13 L CB 0.130 42.192 42.059 0.005 0.000 0.981 13 L HN -0.028 nan 8.230 nan 0.000 0.462 14 D N 0.564 120.986 120.400 0.038 0.000 2.368 14 D HA -0.099 4.541 4.640 0.000 0.000 0.250 14 D C 1.316 177.592 176.300 -0.040 0.000 1.142 14 D CA 0.718 54.717 54.000 -0.002 0.000 0.925 14 D CB 0.101 40.891 40.800 -0.016 0.000 0.896 14 D HN 0.445 nan 8.370 nan 0.000 0.525 15 Q N -1.383 118.404 119.800 -0.022 0.000 2.164 15 Q HA 0.123 4.463 4.340 0.000 0.000 0.226 15 Q C 0.272 175.970 176.000 -0.504 0.000 0.813 15 Q CA 0.118 55.773 55.803 -0.246 0.000 0.978 15 Q CB 0.680 29.296 28.738 -0.203 0.000 1.149 15 Q HN 0.360 nan 8.270 nan 0.000 0.489 16 H N -1.262 117.798 119.070 -0.017 0.000 3.876 16 H HA 0.337 4.894 4.556 0.000 0.000 0.262 16 H C -0.197 175.111 175.328 -0.034 0.000 1.158 16 H CA 0.011 56.052 56.048 -0.013 0.000 1.170 16 H CB 1.476 31.233 29.762 -0.008 0.000 1.528 16 H HN -0.061 nan 8.280 nan 0.000 0.689 17 I N 1.527 122.134 120.570 0.062 0.000 2.854 17 I HA 0.147 4.317 4.170 0.000 0.000 0.280 17 I C -1.049 175.056 176.117 -0.021 0.000 1.482 17 I CA -0.633 60.671 61.300 0.008 0.000 0.884 17 I CB 1.293 39.297 38.000 0.007 0.000 1.600 17 I HN 0.029 nan 8.210 nan 0.000 0.585 18 I N 3.536 124.079 120.570 -0.045 0.000 2.634 18 I HA 0.693 4.863 4.170 0.000 0.000 0.284 18 I C 1.000 177.085 176.117 -0.053 0.000 1.124 18 I CA 1.364 62.633 61.300 -0.052 0.000 1.417 18 I CB 0.509 38.470 38.000 -0.066 0.000 1.396 18 I HN 0.675 nan 8.210 nan 0.000 0.571 19 G N 4.988 113.764 108.800 -0.040 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 -0.323 174.564 174.900 -0.022 0.000 1.202 19 G CA -0.246 44.834 45.100 -0.034 0.000 1.061 19 G HN 0.903 nan 8.290 nan 0.000 0.563 20 Q N -1.907 117.883 119.800 -0.016 0.000 1.233 20 Q HA 0.017 4.357 4.340 0.000 0.000 0.411 20 Q C 1.211 177.208 176.000 -0.004 0.000 1.001 20 Q CA 3.527 59.327 55.803 -0.006 0.000 0.547 20 Q CB -1.551 27.184 28.738 -0.005 0.000 4.952 20 Q HN 2.863 nan 8.270 nan 0.000 0.552 21 A N -1.522 121.298 122.820 -0.000 0.000 3.531 21 A HA -0.052 4.268 4.320 0.000 0.000 0.103 21 A C 0.732 178.319 177.584 0.005 0.000 1.307 21 A CA 0.610 52.648 52.037 0.001 0.000 1.258 21 A CB -1.040 17.961 19.000 0.002 0.000 0.953 21 A HN 0.574 nan 8.150 nan 0.000 0.444 22 D N 1.480 121.885 120.400 0.008 0.000 2.280 22 D HA -0.070 4.570 4.640 0.000 0.000 0.206 22 D C 1.942 178.249 176.300 0.012 0.000 0.988 22 D CA 1.543 55.550 54.000 0.011 0.000 0.886 22 D CB -0.266 40.541 40.800 0.012 0.000 0.914 22 D HN 0.600 nan 8.370 nan 0.000 0.473 23 A N 1.990 124.816 122.820 0.011 0.000 1.821 23 A HA -0.240 4.080 4.320 0.000 0.000 0.215 23 A C 2.133 179.725 177.584 0.013 0.000 1.216 23 A CA 1.652 53.698 52.037 0.014 0.000 0.615 23 A CB -0.542 18.466 19.000 0.012 0.000 0.862 23 A HN 0.115 nan 8.150 nan 0.000 0.450 24 K N -0.591 119.812 120.400 0.005 0.000 2.015 24 K HA -0.237 4.083 4.320 0.000 0.000 0.216 24 K C 2.287 178.890 176.600 0.005 0.000 1.052 24 K CA 1.868 58.155 56.287 -0.000 0.000 0.937 24 K CB -0.353 32.145 32.500 -0.004 0.000 0.719 24 K HN 0.363 nan 8.250 nan 0.000 0.446 25 R N 0.263 120.768 120.500 0.007 0.000 2.162 25 R HA -0.250 4.090 4.340 0.000 0.000 0.245 25 R C 2.458 178.768 176.300 0.017 0.000 1.129 25 R CA 1.962 58.069 56.100 0.011 0.000 0.940 25 R CB -0.658 29.649 30.300 0.012 0.000 0.875 25 R HN 0.350 nan 8.270 nan 0.000 0.437 26 A N 0.189 123.021 122.820 0.020 0.000 2.015 26 A HA -0.069 4.251 4.320 0.000 0.000 0.219 26 A C 2.308 179.910 177.584 0.030 0.000 1.163 26 A CA 1.194 53.246 52.037 0.026 0.000 0.646 26 A CB -0.210 18.806 19.000 0.028 0.000 0.806 26 A HN 0.164 nan 8.150 nan 0.000 0.448 27 V N -0.239 119.690 119.914 0.024 0.000 2.427 27 V HA -0.208 3.912 4.120 0.000 0.000 0.248 27 V C 2.946 179.048 176.094 0.013 0.000 1.051 27 V CA 1.753 64.066 62.300 0.021 0.000 1.048 27 V CB -1.198 30.628 31.823 0.005 0.000 0.666 27 V HN 0.609 nan 8.190 nan 0.000 0.456 28 A N 1.442 124.268 122.820 0.010 0.000 1.832 28 A HA -0.150 4.170 4.320 0.000 0.000 0.214 28 A C 2.118 179.717 177.584 0.026 0.000 1.200 28 A CA 1.774 53.816 52.037 0.009 0.000 0.610 28 A CB -0.705 18.300 19.000 0.007 0.000 0.842 28 A HN 0.640 nan 8.150 nan 0.000 0.444 29 I N -2.334 118.255 120.570 0.032 0.000 2.874 29 I HA -0.177 3.993 4.170 0.000 0.000 0.271 29 I C 1.991 178.138 176.117 0.050 0.000 1.263 29 I CA 1.384 62.710 61.300 0.043 0.000 1.443 29 I CB -0.441 37.582 38.000 0.038 0.000 1.100 29 I HN 0.207 nan 8.210 nan 0.000 0.480 30 A N 1.378 124.225 122.820 0.046 0.000 1.935 30 A HA 0.050 4.370 4.320 0.000 0.000 0.214 30 A C 2.157 179.773 177.584 0.055 0.000 1.178 30 A CA 0.938 53.006 52.037 0.052 0.000 0.640 30 A CB -0.521 18.510 19.000 0.052 0.000 0.825 30 A HN 0.457 nan 8.150 nan 0.000 0.447 31 L N -0.525 120.723 121.223 0.042 0.000 2.179 31 L HA 0.098 4.438 4.340 0.000 0.000 0.208 31 L C 2.254 179.174 176.870 0.083 0.000 1.096 31 L CA 1.830 56.693 54.840 0.037 0.000 0.779 31 L CB -0.506 41.550 42.059 -0.005 0.000 0.922 31 L HN 0.332 nan 8.230 nan 0.000 0.443 32 R N -0.024 120.535 120.500 0.099 0.000 2.092 32 R HA -0.061 4.279 4.340 0.000 0.000 0.231 32 R C 1.809 178.225 176.300 0.192 0.000 1.119 32 R CA 1.408 57.616 56.100 0.179 0.000 0.970 32 R CB -0.527 29.858 30.300 0.142 0.000 0.864 32 R HN 0.399 nan 8.270 nan 0.000 0.440 33 N N 0.184 118.955 118.700 0.119 0.000 2.521 33 N HA -0.063 4.677 4.740 0.000 0.000 0.188 33 N C 0.961 176.526 175.510 0.092 0.000 1.146 33 N CA 0.456 53.559 53.050 0.088 0.000 0.893 33 N CB 0.088 38.613 38.487 0.064 0.000 0.975 33 N HN 0.237 nan 8.380 nan 0.000 0.451 34 R N -1.224 119.350 120.500 0.124 0.000 2.362 34 R HA 0.018 4.358 4.340 0.000 0.000 0.227 34 R C 1.236 177.642 176.300 0.177 0.000 0.905 34 R CA -0.049 56.118 56.100 0.112 0.000 1.067 34 R CB 0.167 30.521 30.300 0.090 0.000 1.078 34 R HN 0.156 nan 8.270 nan 0.000 0.516 35 W N 0.335 121.627 121.300 -0.013 0.000 2.922 35 W HA 0.145 4.805 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 0.301 57.636 57.345 -0.016 0.000 1.694 35 W CB 0.127 29.578 29.460 -0.014 0.000 1.064 35 W HN -0.213 nan 8.180 nan 0.000 0.611 36 R N 1.033 121.474 120.500 -0.099 0.000 2.249 36 R HA -0.127 4.213 4.340 0.000 0.000 0.230 36 R C 1.999 178.191 176.300 -0.181 0.000 1.121 36 R CA 1.291 57.230 56.100 -0.270 0.000 0.997 36 R CB -0.820 29.407 30.300 -0.122 0.000 0.867 36 R HN 0.373 nan 8.270 nan 0.000 0.465 37 R N -0.018 120.430 120.500 -0.088 0.000 2.161 37 R HA -0.003 4.337 4.340 0.000 0.000 0.213 37 R C 1.933 178.183 176.300 -0.083 0.000 1.055 37 R CA 0.586 56.648 56.100 -0.063 0.000 0.996 37 R CB -0.010 30.278 30.300 -0.021 0.000 0.901 37 R HN -0.018 nan 8.270 nan 0.000 0.456 38 M N 0.972 120.517 119.600 -0.091 0.000 2.123 38 M HA -0.049 4.431 4.480 0.000 0.000 0.263 38 M C 0.546 176.784 176.300 -0.103 0.000 1.069 38 M CA 1.696 56.954 55.300 -0.070 0.000 1.133 38 M CB 0.176 32.781 32.600 0.009 0.000 1.356 38 M HN -0.066 nan 8.290 nan 0.000 0.415 39 Q N 0.941 120.629 119.800 -0.187 0.000 3.151 39 Q HA 0.382 4.722 4.340 0.000 0.000 0.277 39 Q C -1.366 174.564 176.000 -0.117 0.000 1.343 39 Q CA 0.499 56.203 55.803 -0.165 0.000 0.925 39 Q CB -0.678 27.911 28.738 -0.249 0.000 1.771 39 Q HN 0.408 nan 8.270 nan 0.000 0.514 40 L N -0.068 121.109 121.223 -0.077 0.000 2.466 40 L HA 0.293 4.633 4.340 0.000 0.000 0.258 40 L C 0.406 177.260 176.870 -0.026 0.000 0.973 40 L CA -1.218 53.591 54.840 -0.051 0.000 0.826 40 L CB 2.111 44.142 42.059 -0.046 0.000 1.372 40 L HN 0.343 nan 8.230 nan 0.000 0.409 41 Q N 0.494 120.287 119.800 -0.012 0.000 3.001 41 Q HA -0.058 4.282 4.340 0.000 0.000 0.190 41 Q C 0.464 176.477 176.000 0.022 0.000 1.201 41 Q CA 0.112 55.915 55.803 0.001 0.000 1.308 41 Q CB 0.487 29.227 28.738 0.004 0.000 1.467 41 Q HN 0.619 nan 8.270 nan 0.000 0.706 42 E N 0.539 120.755 120.200 0.027 0.000 2.028 42 E HA -0.044 4.306 4.350 0.000 0.000 0.190 42 E C -1.009 175.690 176.600 0.164 0.000 0.984 42 E CA 1.029 57.454 56.400 0.042 0.000 0.800 42 E CB -1.199 28.492 29.700 -0.014 0.000 0.758 42 E HN 0.462 nan 8.360 nan 0.000 0.448 43 P HA -0.164 nan 4.420 nan 0.000 0.205 43 P C 0.333 177.719 177.300 0.142 0.000 1.181 43 P CA 1.311 64.539 63.100 0.212 0.000 0.933 43 P CB -0.097 31.663 31.700 0.101 0.000 0.775 44 L N -0.721 120.538 121.223 0.060 0.000 3.163 44 L HA 0.036 4.376 4.340 0.000 0.000 0.261 44 L C 1.987 178.868 176.870 0.018 0.000 1.313 44 L CA 0.548 55.396 54.840 0.014 0.000 1.111 44 L CB -0.845 41.215 42.059 0.001 0.000 1.511 44 L HN 0.072 nan 8.230 nan 0.000 0.419 45 R N -0.597 119.942 120.500 0.064 0.000 3.372 45 R HA -0.014 4.326 4.340 0.000 0.000 0.150 45 R C 2.204 178.548 176.300 0.073 0.000 0.739 45 R CA 0.007 56.135 56.100 0.047 0.000 1.041 45 R CB -0.036 30.293 30.300 0.049 0.000 1.530 45 R HN 0.516 nan 8.270 nan 0.000 0.534 46 H N 1.574 120.672 119.070 0.046 0.000 2.561 46 H HA -0.007 4.549 4.556 0.000 0.000 0.278 46 H C -0.543 174.945 175.328 0.266 0.000 1.014 46 H CA 0.965 57.128 56.048 0.192 0.000 1.211 46 H CB 0.016 29.872 29.762 0.156 0.000 1.365 46 H HN 0.427 nan 8.280 nan 0.000 0.594 47 E N 0.216 120.261 120.200 -0.258 0.000 3.303 47 E HA 0.429 4.779 4.350 0.000 0.000 0.215 47 E C -0.901 175.663 176.600 -0.060 0.000 1.181 47 E CA -0.713 55.562 56.400 -0.210 0.000 0.998 47 E CB 0.963 30.428 29.700 -0.390 0.000 1.312 47 E HN 0.083 nan 8.360 nan 0.000 0.412 48 V N 1.921 121.862 119.914 0.045 0.000 4.346 48 V HA 0.055 4.175 4.120 0.000 0.000 0.603 48 V C -0.424 175.731 176.094 0.102 0.000 1.862 48 V CA -0.163 62.164 62.300 0.046 0.000 2.819 48 V CB 0.788 32.626 31.823 0.024 0.000 0.917 48 V HN 0.593 nan 8.190 nan 0.000 0.608 49 T N 4.566 119.183 114.554 0.104 0.000 2.867 49 T HA 0.080 4.431 4.350 0.000 0.000 0.290 49 T C -2.042 172.722 174.700 0.108 0.000 1.025 49 T CA 0.391 62.560 62.100 0.115 0.000 1.146 49 T CB 0.452 69.351 68.868 0.052 0.000 1.024 49 T HN 0.498 nan 8.240 nan 0.000 0.519 50 P HA 0.069 nan 4.420 nan 0.000 0.272 50 P C -0.236 177.121 177.300 0.095 0.000 1.243 50 P CA -0.188 62.975 63.100 0.106 0.000 0.803 50 P CB 0.410 32.176 31.700 0.110 0.000 0.974 51 K N 2.163 122.614 120.400 0.085 0.000 2.354 51 K HA 0.283 4.603 4.320 0.000 0.000 0.257 51 K C -0.114 176.541 176.600 0.093 0.000 1.062 51 K CA -0.349 55.984 56.287 0.078 0.000 0.971 51 K CB -0.122 32.414 32.500 0.060 0.000 1.305 51 K HN 0.352 nan 8.250 nan 0.000 0.449 52 N N 2.336 121.106 118.700 0.118 0.000 2.344 52 N HA 0.151 4.891 4.740 0.000 0.000 0.236 52 N C 0.233 175.806 175.510 0.105 0.000 1.279 52 N CA 0.369 53.508 53.050 0.147 0.000 0.882 52 N CB 0.915 39.520 38.487 0.196 0.000 1.110 52 N HN 0.382 nan 8.380 nan 0.000 0.436 53 I N 1.096 121.735 120.570 0.115 0.000 2.646 53 I HA 0.372 4.542 4.170 0.000 0.000 0.299 53 I C -0.479 175.672 176.117 0.057 0.000 1.036 53 I CA -0.701 60.648 61.300 0.081 0.000 1.074 53 I CB 1.841 39.894 38.000 0.089 0.000 1.258 53 I HN 0.107 nan 8.210 nan 0.000 0.430 54 L N 5.590 126.818 121.223 0.010 0.000 2.372 54 L HA 0.513 4.853 4.340 0.000 0.000 0.273 54 L C -0.662 176.159 176.870 -0.081 0.000 0.989 54 L CA -0.401 54.403 54.840 -0.060 0.000 0.841 54 L CB 1.684 43.687 42.059 -0.094 0.000 1.225 54 L HN 0.499 nan 8.230 nan 0.000 0.414 55 M N 4.789 124.340 119.600 -0.082 0.000 2.084 55 M HA 0.409 4.889 4.480 0.000 0.000 0.351 55 M C -0.491 175.719 176.300 -0.151 0.000 1.240 55 M CA -0.137 55.127 55.300 -0.060 0.000 1.083 55 M CB 1.158 33.781 32.600 0.040 0.000 1.593 55 M HN 0.451 nan 8.290 nan 0.000 0.463 56 I N 3.448 123.938 120.570 -0.132 0.000 2.306 56 I HA 0.588 4.758 4.170 0.000 0.000 0.288 56 I C 0.462 176.550 176.117 -0.048 0.000 1.036 56 I CA -0.246 60.965 61.300 -0.148 0.000 1.221 56 I CB 0.870 38.806 38.000 -0.107 0.000 1.385 56 I HN 0.796 nan 8.210 nan 0.000 0.472 57 G N 6.084 114.867 108.800 -0.029 0.000 2.579 57 G HA2 0.452 4.412 3.960 0.000 0.000 0.292 57 G HA3 0.452 4.412 3.960 0.000 0.000 0.292 57 G C -3.165 171.757 174.900 0.036 0.000 1.484 57 G CA -0.840 44.270 45.100 0.017 0.000 0.813 57 G HN 0.188 nan 8.290 nan 0.000 0.515 58 P HA 0.172 nan 4.420 nan 0.000 0.282 58 P C 0.207 177.546 177.300 0.064 0.000 1.294 58 P CA 0.398 63.537 63.100 0.065 0.000 0.852 58 P CB 0.340 32.087 31.700 0.077 0.000 1.287 59 T N -0.366 114.229 114.554 0.069 0.000 3.053 59 T HA 0.530 4.880 4.350 0.000 0.000 0.363 59 T C 0.521 175.263 174.700 0.069 0.000 1.239 59 T CA 0.293 62.433 62.100 0.067 0.000 1.071 59 T CB -0.065 68.840 68.868 0.062 0.000 1.089 59 T HN 0.688 nan 8.240 nan 0.000 0.527 60 G N 1.131 109.968 108.800 0.062 0.000 2.977 60 G HA2 -0.212 3.748 3.960 0.000 0.000 0.211 60 G HA3 -0.212 3.748 3.960 0.000 0.000 0.211 60 G C 1.071 175.984 174.900 0.022 0.000 0.994 60 G CA 0.089 45.218 45.100 0.048 0.000 0.795 60 G HN 0.823 nan 8.290 nan 0.000 0.518 61 V N 0.079 120.015 119.914 0.036 0.000 3.444 61 V HA 0.496 4.616 4.120 0.000 0.000 0.271 61 V C 1.357 177.451 176.094 0.000 0.000 1.188 61 V CA 0.964 63.271 62.300 0.011 0.000 1.168 61 V CB -0.798 31.043 31.823 0.031 0.000 0.810 61 V HN 2.223 nan 8.190 nan 0.000 0.500 62 G N 0.787 109.598 108.800 0.019 0.000 3.129 62 G HA2 -0.177 3.783 3.960 0.000 0.000 0.385 62 G HA3 -0.177 3.783 3.960 0.000 0.000 0.385 62 G C -0.049 174.880 174.900 0.049 0.000 1.046 62 G CA 0.264 45.378 45.100 0.023 0.000 0.933 62 G HN 0.512 nan 8.290 nan 0.000 0.424 63 K N 0.499 120.964 120.400 0.107 0.000 2.435 63 K HA 0.130 4.450 4.320 0.000 0.000 0.199 63 K C 2.229 178.961 176.600 0.219 0.000 1.153 63 K CA 0.776 57.178 56.287 0.192 0.000 0.974 63 K CB 0.579 33.230 32.500 0.251 0.000 0.997 63 K HN 0.395 nan 8.250 nan 0.000 0.547 64 T N 1.298 115.930 114.554 0.130 0.000 3.009 64 T HA 0.007 4.357 4.350 0.000 0.000 0.258 64 T C 1.456 176.020 174.700 -0.227 0.000 1.063 64 T CA 0.720 62.728 62.100 -0.153 0.000 1.139 64 T CB 0.164 69.116 68.868 0.139 0.000 0.890 64 T HN 0.065 nan 8.240 nan 0.000 0.471 65 E N 1.426 121.567 120.200 -0.098 0.000 2.051 65 E HA -0.000 4.350 4.350 0.000 0.000 0.192 65 E C 2.066 178.564 176.600 -0.170 0.000 0.991 65 E CA 0.853 57.186 56.400 -0.112 0.000 0.799 65 E CB -0.273 29.399 29.700 -0.046 0.000 0.748 65 E HN 0.492 nan 8.360 nan 0.000 0.449 66 I N 0.450 120.940 120.570 -0.134 0.000 2.916 66 I HA -0.167 4.003 4.170 0.000 0.000 0.267 66 I C 1.989 177.983 176.117 -0.204 0.000 1.263 66 I CA 0.641 61.864 61.300 -0.129 0.000 1.471 66 I CB -0.144 37.824 38.000 -0.054 0.000 1.089 66 I HN -0.033 nan 8.210 nan 0.000 0.468 67 A N 0.317 122.933 122.820 -0.339 0.000 2.140 67 A HA 0.017 4.338 4.320 0.000 0.000 0.209 67 A C 2.339 179.471 177.584 -0.752 0.000 1.181 67 A CA 0.097 51.876 52.037 -0.429 0.000 0.824 67 A CB -0.129 18.430 19.000 -0.736 0.000 0.879 67 A HN 0.270 nan 8.150 nan 0.000 0.480 68 R N -0.647 119.419 120.500 -0.723 0.000 2.100 68 R HA 0.084 4.424 4.340 0.000 0.000 0.220 68 R C 0.731 176.643 176.300 -0.647 0.000 1.091 68 R CA 0.344 55.882 56.100 -0.936 0.000 0.986 68 R CB 0.022 30.069 30.300 -0.422 0.000 0.888 68 R HN 0.067 nan 8.270 nan 0.000 0.444 69 R N 1.128 121.371 120.500 -0.429 0.000 3.298 69 R HA 0.066 4.406 4.340 0.000 0.000 0.249 69 R C 0.048 176.168 176.300 -0.300 0.000 1.563 69 R CA 0.182 56.077 56.100 -0.341 0.000 1.378 69 R CB 0.082 30.212 30.300 -0.284 0.000 1.250 69 R HN 0.200 nan 8.270 nan 0.000 0.580 70 L N -1.789 119.211 121.223 -0.371 0.000 3.521 70 L HA 0.331 4.671 4.340 0.000 0.000 0.323 70 L C 0.816 177.510 176.870 -0.292 0.000 1.268 70 L CA 0.301 54.976 54.840 -0.275 0.000 1.064 70 L CB 0.830 42.752 42.059 -0.228 0.000 1.455 70 L HN 0.081 nan 8.230 nan 0.000 0.622 71 A N -1.202 121.387 122.820 -0.384 0.000 1.975 71 A HA 0.294 4.614 4.320 0.000 0.000 0.197 71 A C 1.757 179.217 177.584 -0.207 0.000 1.537 71 A CA 0.033 51.890 52.037 -0.299 0.000 0.972 71 A CB 0.177 18.902 19.000 -0.457 0.000 1.019 71 A HN 0.065 nan 8.150 nan 0.000 0.488 72 K N -0.319 119.939 120.400 -0.236 0.000 2.243 72 K HA 0.213 4.533 4.320 0.000 0.000 0.201 72 K C -0.195 176.310 176.600 -0.159 0.000 1.051 72 K CA 0.627 56.810 56.287 -0.174 0.000 0.970 72 K CB -0.045 32.344 32.500 -0.184 0.000 0.755 72 K HN 0.335 nan 8.250 nan 0.000 0.465 73 L N 0.212 121.327 121.223 -0.180 0.000 3.048 73 L HA 0.289 4.629 4.340 0.000 0.000 0.234 73 L C 0.369 177.156 176.870 -0.139 0.000 1.318 73 L CA -0.092 54.658 54.840 -0.151 0.000 1.109 73 L CB 0.659 42.624 42.059 -0.156 0.000 1.480 73 L HN 0.082 nan 8.230 nan 0.000 0.495 74 A N -0.485 122.256 122.820 -0.131 0.000 2.399 74 A HA 0.049 4.369 4.320 0.000 0.000 0.218 74 A C 0.545 178.067 177.584 -0.104 0.000 2.864 74 A CA -0.384 51.579 52.037 -0.123 0.000 1.547 74 A CB -0.821 18.108 19.000 -0.119 0.000 0.283 74 A HN 0.349 nan 8.150 nan 0.000 0.542 75 N N -0.128 118.513 118.700 -0.099 0.000 2.513 75 N HA 0.039 4.779 4.740 0.000 0.000 0.300 75 N C -0.405 175.073 175.510 -0.054 0.000 1.359 75 N CA 0.639 53.645 53.050 -0.074 0.000 0.673 75 N CB -0.273 38.174 38.487 -0.066 0.000 0.980 75 N HN 1.847 nan 8.380 nan 0.000 0.515 76 A N 3.520 126.316 122.820 -0.040 0.000 2.583 76 A HA 0.540 4.860 4.320 0.000 0.000 0.298 76 A C -2.907 174.692 177.584 0.024 0.000 1.055 76 A CA -0.957 51.073 52.037 -0.012 0.000 0.714 76 A CB 1.264 20.256 19.000 -0.013 0.000 1.277 76 A HN 0.177 nan 8.150 nan 0.000 0.406 77 P HA 0.318 nan 4.420 nan 0.000 0.260 77 P C -0.966 176.412 177.300 0.130 0.000 1.185 77 P CA 0.660 63.791 63.100 0.052 0.000 0.763 77 P CB -0.036 31.668 31.700 0.007 0.000 0.776 78 F N 5.401 125.325 119.950 -0.043 0.000 2.575 78 F HA 0.775 5.302 4.527 0.000 0.000 0.330 78 F C -0.679 175.114 175.800 -0.010 0.000 1.056 78 F CA -1.294 56.684 58.000 -0.036 0.000 0.964 78 F CB 1.230 40.197 39.000 -0.054 0.000 1.258 78 F HN 0.150 nan 8.300 nan 0.000 0.484 79 I N 3.652 123.743 120.570 -0.798 0.000 2.750 79 I HA 0.243 4.413 4.170 0.000 0.000 0.284 79 I C -1.909 173.866 176.117 -0.571 0.000 1.498 79 I CA -0.410 60.585 61.300 -0.509 0.000 1.078 79 I CB 1.447 39.324 38.000 -0.205 0.000 1.423 79 I HN 0.609 nan 8.210 nan 0.000 0.423 80 K N 6.876 127.056 120.400 -0.366 0.000 2.182 80 K HA 0.890 5.210 4.320 0.000 0.000 0.262 80 K C -1.299 175.282 176.600 -0.032 0.000 0.957 80 K CA -0.674 55.552 56.287 -0.103 0.000 0.842 80 K CB 1.532 34.075 32.500 0.072 0.000 1.099 80 K HN 0.511 nan 8.250 nan 0.000 0.438 81 V N 0.270 120.176 119.914 -0.014 0.000 2.876 81 V HA 0.529 4.649 4.120 0.000 0.000 0.312 81 V C -1.107 174.971 176.094 -0.027 0.000 1.085 81 V CA -0.967 61.322 62.300 -0.018 0.000 0.945 81 V CB 1.664 33.475 31.823 -0.020 0.000 1.017 81 V HN 0.818 nan 8.190 nan 0.000 0.428 82 E N 2.722 122.915 120.200 -0.013 0.000 2.101 82 E HA 0.719 5.069 4.350 0.000 0.000 0.260 82 E C 0.360 176.952 176.600 -0.014 0.000 0.897 82 E CA 0.102 56.495 56.400 -0.013 0.000 0.744 82 E CB 0.990 30.693 29.700 0.006 0.000 1.140 82 E HN 1.252 nan 8.360 nan 0.000 0.419 96 V N 1.537 121.452 119.914 0.003 0.000 2.788 96 V HA 0.058 4.178 4.120 0.000 0.000 0.241 96 V C 1.034 177.135 176.094 0.011 0.000 1.083 96 V CA 1.159 63.461 62.300 0.002 0.000 1.103 96 V CB -0.101 31.719 31.823 -0.004 0.000 0.800 96 V HN 0.686 nan 8.190 nan 0.000 0.476 97 D N 1.322 121.730 120.400 0.014 0.000 2.312 97 D HA -0.102 4.538 4.640 0.000 0.000 0.211 97 D C 2.275 178.588 176.300 0.021 0.000 0.964 97 D CA 1.504 55.517 54.000 0.021 0.000 0.877 97 D CB -0.061 40.751 40.800 0.020 0.000 0.924 97 D HN 0.581 nan 8.370 nan 0.000 0.515 98 S N 0.516 116.225 115.700 0.015 0.000 2.493 98 S HA -0.117 4.353 4.470 0.000 0.000 0.243 98 S C 2.021 176.627 174.600 0.010 0.000 0.991 98 S CA 0.350 58.557 58.200 0.012 0.000 0.957 98 S CB -0.598 62.607 63.200 0.009 0.000 0.756 98 S HN 0.300 nan 8.310 nan 0.000 0.521 99 I N 0.378 120.959 120.570 0.018 0.000 2.546 99 I HA -0.051 4.119 4.170 0.000 0.000 0.255 99 I C 1.981 178.110 176.117 0.020 0.000 1.163 99 I CA 0.689 62.001 61.300 0.021 0.000 1.457 99 I CB -0.227 37.802 38.000 0.048 0.000 1.092 99 I HN 0.313 nan 8.210 nan 0.000 0.434 100 I N 0.342 120.928 120.570 0.026 0.000 2.556 100 I HA -0.095 4.075 4.170 0.000 0.000 0.251 100 I C 2.567 178.680 176.117 -0.007 0.000 1.105 100 I CA 0.991 62.300 61.300 0.016 0.000 1.436 100 I CB -1.002 37.017 38.000 0.032 0.000 1.139 100 I HN 0.195 nan 8.210 nan 0.000 0.438 101 R N 1.086 121.586 120.500 0.000 0.000 2.170 101 R HA -0.220 4.120 4.340 0.000 0.000 0.242 101 R C 1.254 177.541 176.300 -0.022 0.000 1.145 101 R CA 1.909 58.006 56.100 -0.006 0.000 0.984 101 R CB 0.034 30.341 30.300 0.011 0.000 0.869 101 R HN 0.306 nan 8.270 nan 0.000 0.455 102 D N -0.215 120.174 120.400 -0.019 0.000 2.327 102 D HA -0.067 4.573 4.640 0.000 0.000 0.205 102 D C 1.485 177.762 176.300 -0.038 0.000 0.989 102 D CA 0.263 54.249 54.000 -0.024 0.000 0.873 102 D CB 0.061 40.852 40.800 -0.016 0.000 0.955 102 D HN 0.163 nan 8.370 nan 0.000 0.515 103 L N 0.414 121.612 121.223 -0.042 0.000 2.217 103 L HA -0.003 4.337 4.340 0.000 0.000 0.211 103 L C 1.806 178.640 176.870 -0.059 0.000 1.107 103 L CA 1.477 56.289 54.840 -0.047 0.000 0.783 103 L CB -0.417 41.615 42.059 -0.046 0.000 0.919 103 L HN -0.120 nan 8.230 nan 0.000 0.442 104 T N -1.218 113.284 114.554 -0.088 0.000 2.937 104 T HA -0.065 4.285 4.350 0.000 0.000 0.260 104 T C 1.153 175.741 174.700 -0.185 0.000 1.051 104 T CA 1.207 63.213 62.100 -0.157 0.000 1.141 104 T CB -0.163 68.569 68.868 -0.226 0.000 0.879 104 T HN 0.279 nan 8.240 nan 0.000 0.459 105 D N 0.900 121.225 120.400 -0.125 0.000 2.371 105 D HA 0.037 4.677 4.640 0.000 0.000 0.221 105 D C 1.405 177.685 176.300 -0.033 0.000 0.986 105 D CA 0.428 54.386 54.000 -0.070 0.000 0.899 105 D CB 0.032 40.819 40.800 -0.021 0.000 0.902 105 D HN 0.221 nan 8.370 nan 0.000 0.530 106 S N -1.203 114.476 115.700 -0.035 0.000 2.664 106 S HA 0.495 4.965 4.470 0.000 0.000 0.245 106 S C 1.050 175.645 174.600 -0.008 0.000 1.019 106 S CA 0.047 58.243 58.200 -0.008 0.000 0.996 106 S CB 0.148 63.352 63.200 0.007 0.000 0.878 106 S HN 0.180 nan 8.310 nan 0.000 0.493 107 A N 0.855 123.658 122.820 -0.029 0.000 2.138 107 A HA 0.452 4.772 4.320 0.000 0.000 0.203 107 A C 1.264 178.841 177.584 -0.012 0.000 1.286 107 A CA -0.041 51.982 52.037 -0.024 0.000 0.929 107 A CB -0.023 18.950 19.000 -0.045 0.000 0.975 107 A HN 0.509 nan 8.150 nan 0.000 0.480 108 M N 0.661 120.255 119.600 -0.010 0.000 2.781 108 M HA 0.163 4.643 4.480 0.000 0.000 0.208 108 M C 0.069 176.382 176.300 0.021 0.000 1.231 108 M CA 0.872 56.186 55.300 0.024 0.000 1.029 108 M CB -1.065 31.571 32.600 0.060 0.000 1.753 108 M HN 0.366 nan 8.290 nan 0.000 0.448 109 K N -1.396 119.010 120.400 0.010 0.000 2.608 109 K HA 0.276 4.596 4.320 0.000 0.000 0.214 109 K C 1.081 177.682 176.600 0.001 0.000 1.469 109 K CA -0.020 56.272 56.287 0.008 0.000 1.012 109 K CB 1.283 33.788 32.500 0.008 0.000 1.211 109 K HN 0.220 nan 8.250 nan 0.000 0.627 110 L N 0.577 121.800 121.223 -0.001 0.000 2.817 110 L HA 0.165 4.505 4.340 0.000 0.000 0.248 110 L C 1.232 178.098 176.870 -0.006 0.000 1.133 110 L CA 0.119 54.954 54.840 -0.008 0.000 0.935 110 L CB 1.077 43.129 42.059 -0.012 0.000 1.266 110 L HN -0.099 nan 8.230 nan 0.000 0.535 111 V N -0.987 118.928 119.914 0.001 0.000 3.212 111 V HA 0.053 4.173 4.120 0.000 0.000 0.244 111 V C 1.871 177.969 176.094 0.007 0.000 1.151 111 V CA 0.505 62.807 62.300 0.004 0.000 1.119 111 V CB 0.273 32.103 31.823 0.011 0.000 0.838 111 V HN 0.292 nan 8.190 nan 0.000 0.470 112 R N -0.024 120.483 120.500 0.011 0.000 2.388 112 R HA 0.110 4.450 4.340 0.000 0.000 0.247 112 R C 1.619 177.923 176.300 0.005 0.000 0.931 112 R CA 0.212 56.319 56.100 0.011 0.000 1.082 112 R CB 0.295 30.606 30.300 0.019 0.000 1.135 112 R HN 0.339 nan 8.270 nan 0.000 0.525 113 Q N -0.845 118.956 119.800 0.001 0.000 2.214 113 Q HA 0.164 4.504 4.340 0.000 0.000 0.229 113 Q C 1.055 177.051 176.000 -0.007 0.000 0.835 113 Q CA 0.487 56.288 55.803 -0.003 0.000 0.953 113 Q CB 0.864 29.598 28.738 -0.006 0.000 1.131 113 Q HN 0.216 nan 8.270 nan 0.000 0.501 114 Q N -0.673 119.124 119.800 -0.006 0.000 2.353 114 Q HA 0.171 4.511 4.340 0.000 0.000 0.240 114 Q C 0.224 176.221 176.000 -0.005 0.000 0.868 114 Q CA 0.423 56.221 55.803 -0.009 0.000 0.944 114 Q CB 0.966 29.698 28.738 -0.011 0.000 1.104 114 Q HN 0.402 nan 8.270 nan 0.000 0.531 115 E N 0.148 120.347 120.200 -0.002 0.000 2.499 115 E HA 0.092 4.442 4.350 0.000 0.000 0.199 115 E C 0.624 177.224 176.600 0.001 0.000 1.016 115 E CA -0.099 56.301 56.400 0.000 0.000 0.933 115 E CB 0.542 30.245 29.700 0.004 0.000 1.050 115 E HN 0.040 nan 8.360 nan 0.000 0.462 116 I N -0.475 120.095 120.570 -0.001 0.000 4.057 116 I HA 0.147 4.317 4.170 0.000 0.000 0.334 116 I C 1.296 177.411 176.117 -0.003 0.000 1.308 116 I CA 0.295 61.595 61.300 -0.000 0.000 1.125 116 I CB 0.680 38.680 38.000 -0.000 0.000 1.034 116 I HN 0.038 nan 8.210 nan 0.000 0.401 117 A N -0.761 122.057 122.820 -0.004 0.000 2.066 117 A HA 0.224 4.544 4.320 0.000 0.000 0.198 117 A C 1.955 179.536 177.584 -0.005 0.000 1.405 117 A CA 0.131 52.164 52.037 -0.005 0.000 0.973 117 A CB 0.034 19.029 19.000 -0.008 0.000 1.026 117 A HN 0.203 nan 8.150 nan 0.000 0.474 118 K N 0.121 120.518 120.400 -0.004 0.000 2.530 118 K HA 0.069 4.389 4.320 0.000 0.000 0.218 118 K C 1.654 178.253 176.600 -0.002 0.000 1.064 118 K CA 0.427 56.712 56.287 -0.004 0.000 1.084 118 K CB -0.443 32.055 32.500 -0.005 0.000 1.392 118 K HN 0.306 nan 8.250 nan 0.000 0.465 119 N N 0.461 119.161 118.700 -0.001 0.000 2.242 119 N HA -0.245 4.495 4.740 0.000 0.000 0.193 119 N C 0.427 175.938 175.510 0.000 0.000 1.000 119 N CA 1.275 54.325 53.050 0.000 0.000 0.885 119 N CB 0.200 38.688 38.487 0.002 0.000 0.988 119 N HN 0.173 nan 8.380 nan 0.000 0.444 239 E N 0.466 120.670 120.200 0.006 0.000 2.481 239 E HA 0.161 4.511 4.350 0.000 0.000 0.198 239 E C 0.889 177.501 176.600 0.020 0.000 1.027 239 E CA 0.319 56.726 56.400 0.012 0.000 0.900 239 E CB 0.346 30.051 29.700 0.009 0.000 0.993 239 E HN 0.031 nan 8.360 nan 0.000 0.482 240 L N -0.054 121.184 121.223 0.025 0.000 2.693 240 L HA 0.297 4.637 4.340 0.000 0.000 0.235 240 L C 0.970 177.882 176.870 0.070 0.000 1.127 240 L CA 0.307 55.174 54.840 0.045 0.000 0.914 240 L CB 0.365 42.455 42.059 0.050 0.000 1.193 240 L HN -0.099 nan 8.230 nan 0.000 0.502 241 K N -0.026 120.404 120.400 0.050 0.000 2.446 241 K HA 0.189 4.509 4.320 0.000 0.000 0.203 241 K C 0.796 177.430 176.600 0.057 0.000 1.027 241 K CA 0.094 56.419 56.287 0.064 0.000 1.166 241 K CB 0.384 32.900 32.500 0.026 0.000 0.869 241 K HN 0.030 nan 8.250 nan 0.000 0.504 242 Q N -0.292 119.536 119.800 0.048 0.000 1.752 242 Q HA 0.076 4.416 4.340 0.000 0.000 0.169 242 Q C 0.606 176.626 176.000 0.032 0.000 0.747 242 Q CA 0.306 56.131 55.803 0.037 0.000 0.814 242 Q CB 0.424 29.179 28.738 0.027 0.000 1.218 242 Q HN -0.023 nan 8.270 nan 0.000 0.384 243 K N -1.201 119.220 120.400 0.035 0.000 2.474 243 K HA 0.502 4.822 4.320 0.000 0.000 0.204 243 K C 1.140 177.757 176.600 0.029 0.000 1.220 243 K CA 1.051 57.354 56.287 0.027 0.000 0.966 243 K CB 0.344 32.858 32.500 0.023 0.000 1.049 243 K HN 0.096 nan 8.250 nan 0.000 0.554 244 A N 0.282 123.126 122.820 0.041 0.000 2.132 244 A HA 0.254 4.574 4.320 0.000 0.000 0.213 244 A C 1.644 179.238 177.584 0.017 0.000 1.154 244 A CA 0.516 52.574 52.037 0.036 0.000 0.753 244 A CB -0.292 18.750 19.000 0.069 0.000 0.826 244 A HN 0.252 nan 8.150 nan 0.000 0.469 245 I N -0.985 119.601 120.570 0.027 0.000 3.645 245 I HA -0.019 4.151 4.170 0.000 0.000 0.300 245 I C 1.130 177.260 176.117 0.021 0.000 1.260 245 I CA 0.428 61.738 61.300 0.017 0.000 1.365 245 I CB -0.031 37.989 38.000 0.033 0.000 1.077 245 I HN 0.088 nan 8.210 nan 0.000 0.439 246 D N 1.491 121.906 120.400 0.024 0.000 2.309 246 D HA -0.108 4.532 4.640 0.000 0.000 0.212 246 D C 2.093 178.405 176.300 0.020 0.000 0.968 246 D CA 1.083 55.098 54.000 0.024 0.000 0.882 246 D CB 0.226 41.039 40.800 0.022 0.000 0.918 246 D HN 0.356 nan 8.370 nan 0.000 0.503 247 A N -0.590 122.238 122.820 0.014 0.000 1.901 247 A HA 0.032 4.352 4.320 0.000 0.000 0.210 247 A C 2.284 179.872 177.584 0.007 0.000 1.208 247 A CA 0.304 52.346 52.037 0.008 0.000 0.644 247 A CB -0.406 18.595 19.000 0.002 0.000 0.863 247 A HN 0.090 nan 8.150 nan 0.000 0.454 248 V N 0.650 120.564 119.914 0.000 0.000 2.237 248 V HA -0.298 3.822 4.120 0.000 0.000 0.245 248 V C 2.353 178.453 176.094 0.009 0.000 1.046 248 V CA 2.373 64.669 62.300 -0.007 0.000 1.007 248 V CB -1.015 30.795 31.823 -0.022 0.000 0.638 248 V HN 0.626 nan 8.190 nan 0.000 0.445 249 E N -0.625 119.592 120.200 0.027 0.000 2.169 249 E HA -0.360 3.991 4.350 0.000 0.000 0.202 249 E C 2.155 178.810 176.600 0.091 0.000 1.016 249 E CA 2.064 58.501 56.400 0.062 0.000 0.817 249 E CB -0.047 29.698 29.700 0.076 0.000 0.736 249 E HN 0.580 nan 8.360 nan 0.000 0.462 250 Q N 0.178 120.013 119.800 0.059 0.000 2.514 250 Q HA 0.072 4.412 4.340 0.000 0.000 0.208 250 Q C 0.008 176.028 176.000 0.033 0.000 0.938 250 Q CA 0.476 56.311 55.803 0.054 0.000 0.892 250 Q CB 0.607 29.359 28.738 0.024 0.000 1.050 250 Q HN -0.009 nan 8.270 nan 0.000 0.595 251 N N 1.402 120.112 118.700 0.017 0.000 2.555 251 N HA 0.393 5.133 4.740 0.000 0.000 0.244 251 N C -0.966 174.540 175.510 -0.006 0.000 1.114 251 N CA 0.463 53.516 53.050 0.005 0.000 0.963 251 N CB 0.822 39.309 38.487 -0.001 0.000 1.276 251 N HN 0.306 nan 8.380 nan 0.000 0.510 252 G N 1.187 109.974 108.800 -0.022 0.000 2.741 252 G HA2 0.594 4.554 3.960 0.000 0.000 0.293 252 G HA3 0.594 4.554 3.960 0.000 0.000 0.293 252 G C -0.776 174.078 174.900 -0.076 0.000 1.457 252 G CA -0.438 44.632 45.100 -0.049 0.000 1.098 252 G HN 0.339 nan 8.290 nan 0.000 0.536 253 I N 2.433 122.997 120.570 -0.010 0.000 2.410 253 I HA 0.319 4.489 4.170 0.000 0.000 0.286 253 I C -0.445 175.679 176.117 0.012 0.000 1.009 253 I CA -1.007 60.321 61.300 0.046 0.000 1.111 253 I CB 2.170 40.313 38.000 0.238 0.000 1.262 253 I HN 0.117 nan 8.210 nan 0.000 0.443 254 V N 6.180 126.043 119.914 -0.085 0.000 2.435 254 V HA 0.408 4.528 4.120 0.000 0.000 0.290 254 V C -0.698 175.506 176.094 0.183 0.000 1.030 254 V CA -0.703 61.585 62.300 -0.020 0.000 0.881 254 V CB 1.860 33.703 31.823 0.034 0.000 0.983 254 V HN 0.429 nan 8.190 nan 0.000 0.445 255 F N 5.431 125.307 119.950 -0.123 0.000 2.477 255 F HA 0.656 5.183 4.527 0.000 0.000 0.335 255 F C -0.247 175.538 175.800 -0.025 0.000 1.130 255 F CA -1.137 56.837 58.000 -0.043 0.000 0.948 255 F CB 1.352 40.293 39.000 -0.099 0.000 1.154 255 F HN 0.353 nan 8.300 nan 0.000 0.439 256 I N 5.350 125.680 120.570 -0.400 0.000 2.412 256 I HA 0.166 4.336 4.170 0.000 0.000 0.279 256 I C -0.478 175.325 176.117 -0.523 0.000 1.063 256 I CA -0.640 60.466 61.300 -0.323 0.000 1.193 256 I CB 0.648 38.549 38.000 -0.165 0.000 1.370 256 I HN 0.460 nan 8.210 nan 0.000 0.479 257 D N 6.155 126.287 120.400 -0.447 0.000 2.362 257 D HA 0.030 4.670 4.640 0.000 0.000 0.242 257 D C 0.135 176.342 176.300 -0.154 0.000 1.132 257 D CA 0.449 54.253 54.000 -0.327 0.000 0.907 257 D CB 0.779 41.531 40.800 -0.079 0.000 1.195 257 D HN 0.359 nan 8.370 nan 0.000 0.429 258 E N 1.799 121.941 120.200 -0.097 0.000 2.446 258 E HA -0.247 4.103 4.350 0.000 0.000 0.162 258 E C 0.445 177.042 176.600 -0.006 0.000 1.797 258 E CA 0.221 56.610 56.400 -0.018 0.000 0.619 258 E CB -0.961 28.745 29.700 0.010 0.000 1.050 258 E HN 0.576 nan 8.360 nan 0.000 0.321 259 I N 1.413 121.996 120.570 0.021 0.000 2.731 259 I HA -0.160 4.010 4.170 0.000 0.000 0.260 259 I C 1.950 178.161 176.117 0.158 0.000 1.138 259 I CA 0.712 62.047 61.300 0.059 0.000 1.461 259 I CB 0.140 38.164 38.000 0.040 0.000 1.128 259 I HN 0.314 nan 8.210 nan 0.000 0.438 260 D N 1.341 121.948 120.400 0.345 0.000 2.218 260 D HA -0.302 4.338 4.640 0.000 0.000 0.194 260 D C 1.349 177.672 176.300 0.038 0.000 1.007 260 D CA 1.177 55.316 54.000 0.231 0.000 0.879 260 D CB -0.751 40.220 40.800 0.284 0.000 0.918 260 D HN 0.308 nan 8.370 nan 0.000 0.449 261 K N 0.823 121.254 120.400 0.052 0.000 2.589 261 K HA -0.073 4.247 4.320 0.000 0.000 0.195 261 K C 1.871 178.470 176.600 -0.003 0.000 1.042 261 K CA 0.425 56.721 56.287 0.014 0.000 0.940 261 K CB -0.354 32.157 32.500 0.018 0.000 0.776 261 K HN 0.631 nan 8.250 nan 0.000 0.487 262 I N -3.367 117.202 120.570 -0.002 0.000 3.833 262 I HA 0.196 4.366 4.170 0.000 0.000 0.328 262 I C -0.295 175.804 176.117 -0.030 0.000 1.554 262 I CA -0.709 60.583 61.300 -0.014 0.000 1.116 262 I CB 0.147 38.142 38.000 -0.009 0.000 1.182 262 I HN -0.247 nan 8.210 nan 0.000 0.459 263 C N 2.244 121.510 119.300 -0.056 0.000 2.364 263 C HA 0.425 4.885 4.460 0.000 0.000 0.356 263 C C 0.572 175.516 174.990 -0.077 0.000 1.201 263 C CA -0.794 58.173 59.018 -0.086 0.000 2.227 263 C CB 1.367 29.003 27.740 -0.173 0.000 2.387 263 C HN 0.524 nan 8.230 nan 0.000 0.546 264 K N 2.318 122.676 120.400 -0.071 0.000 2.484 264 K HA 0.250 4.570 4.320 0.000 0.000 0.280 264 K C -0.185 176.376 176.600 -0.066 0.000 1.013 264 K CA 0.329 56.582 56.287 -0.057 0.000 1.029 264 K CB 0.239 32.709 32.500 -0.049 0.000 0.902 264 K HN 0.754 nan 8.250 nan 0.000 0.481 270 G N 0.455 109.245 108.800 -0.016 0.000 2.850 270 G HA2 0.447 4.407 3.960 0.000 0.000 0.211 270 G HA3 0.447 4.407 3.960 0.000 0.000 0.211 270 G C 1.087 175.980 174.900 -0.012 0.000 1.124 270 G CA 0.485 45.577 45.100 -0.014 0.000 0.769 270 G HN 0.776 nan 8.290 nan 0.000 0.535 271 A N 0.929 123.742 122.820 -0.011 0.000 2.275 271 A HA 0.403 4.723 4.320 0.000 0.000 0.212 271 A C 0.458 178.036 177.584 -0.009 0.000 1.201 271 A CA 0.923 52.955 52.037 -0.009 0.000 0.843 271 A CB 0.003 18.999 19.000 -0.008 0.000 0.873 271 A HN 0.367 nan 8.150 nan 0.000 0.492 272 D N -2.048 118.346 120.400 -0.011 0.000 2.823 272 D HA 0.269 4.909 4.640 0.000 0.000 0.255 272 D C -0.041 176.250 176.300 -0.014 0.000 1.257 272 D CA -0.411 53.583 54.000 -0.011 0.000 0.803 272 D CB -0.062 40.732 40.800 -0.010 0.000 1.384 272 D HN -0.145 nan 8.370 nan 0.000 0.541 273 V N 0.674 120.580 119.914 -0.014 0.000 3.444 273 V HA -0.130 3.990 4.120 0.000 0.000 0.271 273 V C 2.130 178.215 176.094 -0.016 0.000 1.188 273 V CA 1.489 63.780 62.300 -0.016 0.000 1.168 273 V CB -0.829 30.985 31.823 -0.014 0.000 0.810 273 V HN 0.659 nan 8.190 nan 0.000 0.500 274 S N 0.374 116.066 115.700 -0.014 0.000 2.507 274 S HA -0.109 4.361 4.470 0.000 0.000 0.235 274 S C 1.889 176.480 174.600 -0.015 0.000 0.988 274 S CA 0.620 58.812 58.200 -0.013 0.000 0.944 274 S CB -0.376 62.817 63.200 -0.011 0.000 0.762 274 S HN 0.625 nan 8.310 nan 0.000 0.526 275 R N 0.875 121.365 120.500 -0.017 0.000 2.189 275 R HA 0.131 4.471 4.340 0.000 0.000 0.218 275 R C 2.201 178.488 176.300 -0.022 0.000 1.074 275 R CA 1.173 57.262 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 -0.328 119.859 120.200 -0.022 0.000 2.452 276 E HA 0.001 4.351 4.350 0.000 0.000 0.197 276 E C 1.615 178.201 176.600 -0.023 0.000 1.022 276 E CA 0.179 56.565 56.400 -0.024 0.000 0.890 276 E CB 0.355 30.040 29.700 -0.024 0.000 0.918 276 E HN 0.360 nan 8.360 nan 0.000 0.496 277 G N 0.500 109.288 108.800 -0.020 0.000 2.395 277 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 277 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 277 G C 1.550 176.437 174.900 -0.022 0.000 1.177 277 G CA 0.456 45.544 45.100 -0.019 0.000 0.794 277 G HN 0.154 nan 8.290 nan 0.000 0.532 278 V N 0.687 120.588 119.914 -0.021 0.000 2.295 278 V HA -0.241 3.879 4.120 0.000 0.000 0.246 278 V C 2.741 178.815 176.094 -0.033 0.000 1.049 278 V CA 2.252 64.537 62.300 -0.024 0.000 1.024 278 V CB -0.530 31.281 31.823 -0.021 0.000 0.648 278 V HN 0.466 nan 8.190 nan 0.000 0.447 279 Q N -0.850 118.930 119.800 -0.032 0.000 2.443 279 Q HA -0.254 4.086 4.340 0.000 0.000 0.213 279 Q C 2.213 178.186 176.000 -0.045 0.000 0.982 279 Q CA 1.388 57.168 55.803 -0.039 0.000 0.894 279 Q CB 0.102 28.822 28.738 -0.030 0.000 0.947 279 Q HN 0.404 nan 8.270 nan 0.000 0.480 280 R N -0.002 120.475 120.500 -0.038 0.000 2.103 280 R HA 0.013 4.353 4.340 0.000 0.000 0.212 280 R C 1.221 177.497 176.300 -0.039 0.000 1.107 280 R CA 1.237 57.315 56.100 -0.037 0.000 1.025 280 R CB 0.182 30.466 30.300 -0.028 0.000 0.929 280 R HN 0.230 nan 8.270 nan 0.000 0.456 281 D N 0.017 120.396 120.400 -0.034 0.000 2.350 281 D HA -0.091 4.549 4.640 0.000 0.000 0.216 281 D C 0.785 177.061 176.300 -0.041 0.000 0.968 281 D CA 0.650 54.633 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 0.429 121.617 121.223 -0.059 0.000 2.628 282 L HA 0.091 4.431 4.340 0.000 0.000 0.229 282 L C 1.588 178.377 176.870 -0.134 0.000 1.137 282 L CA 0.225 55.011 54.840 -0.090 0.000 0.909 282 L CB 0.218 42.219 42.059 -0.097 0.000 1.137 282 L HN -0.082 nan 8.230 nan 0.000 0.470 283 L N 0.293 121.456 121.223 -0.100 0.000 2.068 283 L HA 0.103 4.443 4.340 0.000 0.000 0.204 283 L C -0.639 176.173 176.870 -0.096 0.000 1.076 283 L CA 1.569 56.345 54.840 -0.107 0.000 0.753 283 L CB -1.204 40.813 42.059 -0.070 0.000 0.910 283 L HN 0.085 nan 8.230 nan 0.000 0.439 284 P HA -0.176 nan 4.420 nan 0.000 0.217 284 P C 1.689 178.974 177.300 -0.024 0.000 1.148 284 P CA 1.324 64.404 63.100 -0.034 0.000 0.828 284 P CB 0.041 31.730 31.700 -0.018 0.000 0.783 285 L N -1.109 120.087 121.223 -0.045 0.000 2.072 285 L HA -0.094 4.246 4.340 0.000 0.000 0.205 285 L C 2.338 179.193 176.870 -0.024 0.000 1.079 285 L CA 1.518 56.370 54.840 0.019 0.000 0.752 285 L CB -1.593 40.486 42.059 0.032 0.000 0.906 285 L HN -0.061 nan 8.230 nan 0.000 0.436 286 V N -4.612 115.089 119.914 -0.354 0.000 3.129 286 V HA -0.032 4.088 4.120 0.000 0.000 0.259 286 V C 1.946 177.996 176.094 -0.074 0.000 1.116 286 V CA 0.860 62.892 62.300 -0.446 0.000 1.127 286 V CB -0.445 31.015 31.823 -0.605 0.000 0.742 286 V HN 0.429 nan 8.190 nan 0.000 0.474 287 E N 1.658 121.824 120.200 -0.057 0.000 2.024 287 E HA 0.410 4.760 4.350 0.000 0.000 0.190 287 E C 1.152 177.755 176.600 0.004 0.000 0.974 287 E CA 0.952 57.340 56.400 -0.021 0.000 0.810 287 E CB 0.140 29.822 29.700 -0.030 0.000 0.775 287 E HN 0.719 nan 8.360 nan 0.000 0.453 288 G N 0.730 109.536 108.800 0.009 0.000 2.151 288 G HA2 0.174 4.134 3.960 0.000 0.000 0.183 288 G HA3 0.174 4.134 3.960 0.000 0.000 0.183 288 G C -1.004 173.899 174.900 0.005 0.000 1.472 288 G CA -0.068 45.034 45.100 0.003 0.000 1.060 288 G HN 0.163 nan 8.290 nan 0.000 0.641 289 S N -0.158 115.553 115.700 0.018 0.000 2.840 289 S HA 0.910 5.380 4.470 0.000 0.000 0.307 289 S C -0.503 174.110 174.600 0.022 0.000 1.180 289 S CA -0.016 58.194 58.200 0.017 0.000 0.846 289 S CB 1.859 65.070 63.200 0.018 0.000 1.233 289 S HN 0.939 nan 8.310 nan 0.000 0.548 290 T N 1.821 116.389 114.554 0.022 0.000 2.934 290 T HA 0.484 4.834 4.350 0.000 0.000 0.328 290 T C -0.903 173.812 174.700 0.026 0.000 1.068 290 T CA -0.341 61.774 62.100 0.025 0.000 1.018 290 T CB 0.854 69.736 68.868 0.023 0.000 1.009 290 T HN 0.418 nan 8.240 nan 0.000 0.471 291 V N 3.595 123.527 119.914 0.029 0.000 2.546 291 V HA 0.394 4.514 4.120 0.000 0.000 0.284 291 V C 0.807 176.919 176.094 0.029 0.000 1.050 291 V CA -0.756 61.562 62.300 0.029 0.000 0.981 291 V CB 1.372 33.213 31.823 0.030 0.000 0.990 291 V HN 0.980 nan 8.190 nan 0.000 0.474 292 S N 2.497 118.215 115.700 0.029 0.000 2.464 292 S HA 0.407 4.877 4.470 0.000 0.000 0.313 292 S C 0.163 174.789 174.600 0.042 0.000 1.078 292 S CA -0.550 57.670 58.200 0.034 0.000 1.096 292 S CB 0.300 63.517 63.200 0.029 0.000 1.032 292 S HN 0.922 nan 8.310 nan 0.000 0.498 293 T N -0.476 114.111 114.554 0.054 0.000 2.824 293 T HA 0.388 4.738 4.350 0.000 0.000 0.277 293 T C 0.648 175.422 174.700 0.125 0.000 0.975 293 T CA -1.067 61.079 62.100 0.077 0.000 0.966 293 T CB 0.581 69.481 68.868 0.054 0.000 1.054 293 T HN 0.689 nan 8.240 nan 0.000 0.533 294 K N -0.317 120.203 120.400 0.199 0.000 2.790 294 K HA 0.149 4.469 4.320 0.000 0.000 0.229 294 K C -0.090 176.604 176.600 0.156 0.000 1.040 294 K CA 0.178 56.565 56.287 0.166 0.000 1.211 294 K CB -0.371 32.203 32.500 0.124 0.000 1.002 294 K HN 0.677 nan 8.250 nan 0.000 0.479 295 H N -0.822 118.254 119.070 0.010 0.000 3.794 295 H HA 0.292 4.848 4.556 0.000 0.000 0.258 295 H C 0.489 175.824 175.328 0.011 0.000 1.120 295 H CA 0.261 56.315 56.048 0.010 0.000 1.166 295 H CB 1.862 31.630 29.762 0.011 0.000 1.517 295 H HN 0.477 nan 8.280 nan 0.000 0.615 296 G N 0.082 108.962 108.800 0.133 0.000 2.346 296 G HA2 0.091 4.051 3.960 0.000 0.000 0.294 296 G HA3 0.091 4.051 3.960 0.000 0.000 0.294 296 G C -1.377 173.562 174.900 0.064 0.000 1.294 296 G CA -0.983 44.163 45.100 0.077 0.000 0.962 296 G HN -0.031 nan 8.290 nan 0.000 0.508 297 M N 0.890 120.518 119.600 0.047 0.000 2.146 297 M HA 0.502 4.982 4.480 0.000 0.000 0.352 297 M C 0.262 176.585 176.300 0.039 0.000 1.343 297 M CA -0.704 54.620 55.300 0.039 0.000 1.115 297 M CB 0.364 32.984 32.600 0.032 0.000 1.657 297 M HN 0.829 nan 8.290 nan 0.000 0.471 298 V N 5.163 125.098 119.914 0.035 0.000 2.384 298 V HA 0.395 4.515 4.120 0.000 0.000 0.287 298 V C 0.032 176.146 176.094 0.033 0.000 1.020 298 V CA -0.734 61.584 62.300 0.032 0.000 0.850 298 V CB 1.480 33.314 31.823 0.018 0.000 0.987 298 V HN 0.929 nan 8.190 nan 0.000 0.436 299 K N 3.349 123.773 120.400 0.040 0.000 2.138 299 K HA 0.397 4.717 4.320 0.000 0.000 0.251 299 K C 0.957 177.577 176.600 0.033 0.000 1.015 299 K CA 0.523 56.832 56.287 0.037 0.000 0.917 299 K CB 1.317 33.847 32.500 0.049 0.000 1.021 299 K HN 0.909 nan 8.250 nan 0.000 0.485 300 T N -2.461 112.105 114.554 0.020 0.000 3.010 300 T HA 0.052 4.402 4.350 0.000 0.000 0.252 300 T C 0.949 175.649 174.700 0.000 0.000 0.963 300 T CA 0.223 62.344 62.100 0.036 0.000 0.952 300 T CB -0.224 68.705 68.868 0.102 0.000 1.182 300 T HN 0.613 nan 8.240 nan 0.000 0.495 301 D N 1.939 122.283 120.400 -0.092 0.000 2.345 301 D HA -0.226 4.414 4.640 0.000 0.000 0.190 301 D C 1.433 177.581 176.300 -0.254 0.000 1.024 301 D CA 1.925 55.787 54.000 -0.229 0.000 0.893 301 D CB -0.272 40.250 40.800 -0.463 0.000 0.907 301 D HN 0.583 nan 8.370 nan 0.000 0.452 302 H N -0.791 118.311 119.070 0.053 0.000 2.529 302 H HA 0.239 4.795 4.556 0.000 0.000 0.277 302 H C 1.000 176.324 175.328 -0.007 0.000 1.004 302 H CA -0.134 55.934 56.048 0.034 0.000 1.167 302 H CB 0.050 29.833 29.762 0.035 0.000 1.445 302 H HN 0.222 nan 8.280 nan 0.000 0.554 303 I N 1.072 121.649 120.570 0.011 0.000 3.437 303 I HA -0.065 4.105 4.170 0.000 0.000 0.274 303 I C 0.512 176.499 176.117 -0.217 0.000 1.215 303 I CA 0.012 61.215 61.300 -0.162 0.000 1.215 303 I CB 0.701 38.470 38.000 -0.384 0.000 1.441 303 I HN 0.010 nan 8.210 nan 0.000 0.677 304 L N 2.711 123.719 121.223 -0.358 0.000 2.406 304 L HA 0.491 4.831 4.340 0.000 0.000 0.272 304 L C -1.501 175.182 176.870 -0.312 0.000 0.980 304 L CA -0.219 54.499 54.840 -0.203 0.000 0.831 304 L CB 1.253 43.285 42.059 -0.045 0.000 1.253 304 L HN 0.376 nan 8.230 nan 0.000 0.406 305 F N 5.451 125.448 119.950 0.078 0.000 2.443 305 F HA 0.582 5.109 4.527 0.000 0.000 0.335 305 F C 0.393 176.253 175.800 0.100 0.000 1.104 305 F CA -0.604 57.443 58.000 0.078 0.000 1.013 305 F CB 1.850 40.871 39.000 0.036 0.000 1.136 305 F HN 0.221 nan 8.300 nan 0.000 0.470 306 I N 2.874 123.644 120.570 0.333 0.000 2.468 306 I HA 0.503 4.673 4.170 0.000 0.000 0.284 306 I C -0.786 175.387 176.117 0.092 0.000 1.038 306 I CA -0.716 60.760 61.300 0.293 0.000 1.083 306 I CB 1.643 39.942 38.000 0.498 0.000 1.223 306 I HN 0.681 nan 8.210 nan 0.000 0.443 307 A N 4.725 127.522 122.820 -0.039 0.000 2.288 307 A HA 0.753 5.073 4.320 0.000 0.000 0.320 307 A C 0.029 177.451 177.584 -0.269 0.000 1.217 307 A CA -0.460 51.439 52.037 -0.229 0.000 0.840 307 A CB 1.043 19.961 19.000 -0.137 0.000 1.179 307 A HN 0.700 nan 8.150 nan 0.000 0.504 308 S N 1.578 117.025 115.700 -0.422 0.000 2.608 308 S HA 0.891 5.361 4.470 0.000 0.000 0.291 308 S C 0.011 174.473 174.600 -0.229 0.000 1.146 308 S CA -0.061 57.980 58.200 -0.266 0.000 1.043 308 S CB 1.648 64.721 63.200 -0.213 0.000 1.037 308 S HN 1.980 nan 8.310 nan 0.000 0.520 309 G N -0.404 108.263 108.800 -0.221 0.000 2.733 309 G HA2 0.620 4.580 3.960 0.000 0.000 0.297 309 G HA3 0.620 4.580 3.960 0.000 0.000 0.297 309 G C 0.170 175.017 174.900 -0.088 0.000 1.452 309 G CA -0.261 44.736 45.100 -0.172 0.000 0.940 309 G HN 1.051 nan 8.290 nan 0.000 0.547 310 A N 1.207 124.085 122.820 0.098 0.000 1.970 310 A HA 0.453 4.773 4.320 0.000 0.000 0.216 310 A C 1.246 178.977 177.584 0.245 0.000 1.170 310 A CA 0.763 52.873 52.037 0.123 0.000 0.645 310 A CB -0.681 18.386 19.000 0.111 0.000 0.816 310 A HN 1.470 nan 8.150 nan 0.000 0.447 311 F N -0.179 119.773 119.950 0.004 0.000 2.970 311 F HA -0.351 4.176 4.527 0.000 0.000 0.251 311 F C 1.827 177.631 175.800 0.006 0.000 0.993 311 F CA 0.481 58.482 58.000 0.002 0.000 0.869 311 F CB -1.180 37.821 39.000 0.002 0.000 0.762 311 F HN 0.663 nan 8.300 nan 0.000 0.817 312 Q N -0.650 119.232 119.800 0.137 0.000 2.165 312 Q HA -0.019 4.321 4.340 0.000 0.000 0.197 312 Q C 1.934 177.947 176.000 0.021 0.000 0.952 312 Q CA 1.372 57.218 55.803 0.073 0.000 0.848 312 Q CB -0.342 28.433 28.738 0.061 0.000 0.931 312 Q HN 0.521 nan 8.270 nan 0.000 0.470 313 V N 0.504 120.414 119.914 -0.008 0.000 2.298 313 V HA 0.195 4.315 4.120 0.000 0.000 0.226 313 V C 1.682 177.716 176.094 -0.101 0.000 1.053 313 V CA 0.577 62.849 62.300 -0.047 0.000 1.029 313 V CB -1.372 30.421 31.823 -0.050 0.000 0.659 313 V HN 0.384 nan 8.190 nan 0.000 0.470 314 A N 0.876 123.579 122.820 -0.195 0.000 2.311 314 A HA 0.649 4.970 4.320 0.000 0.000 0.272 314 A C 0.649 178.002 177.584 -0.385 0.000 1.438 314 A CA -0.122 51.739 52.037 -0.293 0.000 0.819 314 A CB 0.118 18.886 19.000 -0.387 0.000 1.336 314 A HN 0.729 nan 8.150 nan 0.000 0.528 315 R N -2.276 117.938 120.500 -0.478 0.000 2.795 315 R HA 0.312 4.652 4.340 0.000 0.000 0.268 315 R C -2.303 173.830 176.300 -0.277 0.000 1.041 315 R CA -1.580 54.334 56.100 -0.311 0.000 0.927 315 R CB 0.815 31.075 30.300 -0.067 0.000 1.235 315 R HN 0.322 nan 8.270 nan 0.000 0.463 316 P HA -0.239 nan 4.420 nan 0.000 0.213 316 P C 1.060 178.428 177.300 0.113 0.000 1.176 316 P CA 2.093 65.404 63.100 0.352 0.000 0.919 316 P CB 0.003 31.855 31.700 0.253 0.000 0.791 317 S N -1.282 114.449 115.700 0.051 0.000 2.488 317 S HA -0.186 4.284 4.470 0.000 0.000 0.246 317 S C 1.059 175.645 174.600 -0.023 0.000 0.992 317 S CA 1.499 59.707 58.200 0.014 0.000 0.963 317 S CB -1.322 61.882 63.200 0.006 0.000 0.754 317 S HN 0.135 nan 8.310 nan 0.000 0.519 318 D N 1.206 121.564 120.400 -0.069 0.000 2.323 318 D HA 0.334 4.974 4.640 0.000 0.000 0.239 318 D C -0.021 176.231 176.300 -0.080 0.000 1.129 318 D CA 0.164 54.104 54.000 -0.101 0.000 0.865 318 D CB -0.121 40.571 40.800 -0.180 0.000 0.913 318 D HN 0.456 nan 8.370 nan 0.000 0.517 319 L N 0.635 121.839 121.223 -0.032 0.000 2.330 319 L HA 0.440 4.780 4.340 0.000 0.000 0.271 319 L C 0.675 177.539 176.870 -0.010 0.000 1.013 319 L CA -1.405 53.430 54.840 -0.009 0.000 0.816 319 L CB 1.812 43.895 42.059 0.039 0.000 1.287 319 L HN -0.066 nan 8.230 nan 0.000 0.435 320 I N -1.139 119.423 120.570 -0.015 0.000 2.845 320 I HA 0.016 4.186 4.170 0.000 0.000 0.296 320 I C -1.762 174.348 176.117 -0.012 0.000 1.216 320 I CA -1.235 60.055 61.300 -0.017 0.000 1.438 320 I CB -0.107 37.880 38.000 -0.022 0.000 1.342 320 I HN 0.439 nan 8.210 nan 0.000 0.577 321 P HA -0.201 nan 4.420 nan 0.000 0.216 321 P C 1.184 178.479 177.300 -0.009 0.000 1.154 321 P CA 1.619 64.715 63.100 -0.007 0.000 0.865 321 P CB 0.185 31.881 31.700 -0.008 0.000 0.789 322 E N -0.723 119.467 120.200 -0.016 0.000 2.035 322 E HA -0.197 4.153 4.350 0.000 0.000 0.204 322 E C 1.902 178.487 176.600 -0.025 0.000 1.025 322 E CA 1.290 57.678 56.400 -0.021 0.000 0.835 322 E CB -1.371 28.312 29.700 -0.029 0.000 0.764 322 E HN 0.111 nan 8.360 nan 0.000 0.457 323 L N 0.907 122.112 121.223 -0.031 0.000 2.131 323 L HA -0.201 4.139 4.340 0.000 0.000 0.210 323 L C 2.240 179.103 176.870 -0.012 0.000 1.092 323 L CA 1.601 56.420 54.840 -0.035 0.000 0.759 323 L CB -0.480 41.556 42.059 -0.039 0.000 0.903 323 L HN 0.187 nan 8.230 nan 0.000 0.435 324 Q N -1.156 118.645 119.800 0.002 0.000 2.234 324 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 324 Q C 2.010 178.017 176.000 0.012 0.000 0.980 324 Q CA 1.309 57.122 55.803 0.016 0.000 0.869 324 Q CB -0.376 28.373 28.738 0.018 0.000 0.912 324 Q HN 0.623 nan 8.270 nan 0.000 0.436 325 G N -0.249 108.554 108.800 0.004 0.000 2.986 325 G HA2 -0.050 3.910 3.960 0.000 0.000 0.213 325 G HA3 -0.050 3.910 3.960 0.000 0.000 0.213 325 G C 1.028 175.931 174.900 0.005 0.000 1.156 325 G CA -0.224 44.880 45.100 0.005 0.000 0.763 325 G HN 0.003 nan 8.290 nan 0.000 0.547 326 R N 0.184 120.683 120.500 -0.003 0.000 2.633 326 R HA 0.437 4.777 4.340 0.000 0.000 0.348 326 R C -0.204 176.100 176.300 0.006 0.000 1.100 326 R CA -0.194 55.905 56.100 -0.002 0.000 1.068 326 R CB -0.115 30.168 30.300 -0.028 0.000 1.351 326 R HN 0.284 nan 8.270 nan 0.000 0.575 327 L N 0.009 121.242 121.223 0.016 0.000 2.806 327 L HA 0.254 4.594 4.340 0.000 0.000 0.319 327 L C -1.926 174.961 176.870 0.028 0.000 1.307 327 L CA -0.894 53.961 54.840 0.025 0.000 0.710 327 L CB 1.979 44.043 42.059 0.009 0.000 1.093 327 L HN -0.165 nan 8.230 nan 0.000 0.546 328 P HA -0.090 nan 4.420 nan 0.000 0.220 328 P C 0.433 177.751 177.300 0.029 0.000 1.144 328 P CA 1.281 64.398 63.100 0.029 0.000 0.800 328 P CB 0.228 31.946 31.700 0.030 0.000 0.772 329 I N 0.676 121.266 120.570 0.034 0.000 2.312 329 I HA 0.158 4.328 4.170 0.000 0.000 0.291 329 I C 0.553 176.682 176.117 0.021 0.000 1.031 329 I CA -0.570 60.749 61.300 0.031 0.000 1.293 329 I CB 0.700 38.724 38.000 0.041 0.000 1.403 329 I HN -0.246 nan 8.210 nan 0.000 0.484 330 R N 6.083 126.592 120.500 0.016 0.000 2.275 330 R HA 0.429 4.769 4.340 0.000 0.000 0.326 330 R C -0.917 175.385 176.300 0.004 0.000 0.973 330 R CA -0.672 55.430 56.100 0.003 0.000 0.854 330 R CB 1.871 32.178 30.300 0.011 0.000 1.156 330 R HN 0.408 nan 8.270 nan 0.000 0.487 331 V N 2.595 122.507 119.914 -0.004 0.000 2.398 331 V HA 0.274 4.394 4.120 0.000 0.000 0.286 331 V C -0.237 175.853 176.094 -0.006 0.000 1.026 331 V CA -0.634 61.668 62.300 0.004 0.000 0.868 331 V CB 1.674 33.506 31.823 0.015 0.000 0.982 331 V HN 0.726 nan 8.190 nan 0.000 0.443 332 E N 6.744 126.946 120.200 0.003 0.000 2.081 332 E HA 0.422 4.772 4.350 0.000 0.000 0.276 332 E C -0.690 175.916 176.600 0.010 0.000 0.950 332 E CA -0.541 55.861 56.400 0.004 0.000 0.776 332 E CB 0.913 30.620 29.700 0.012 0.000 1.094 332 E HN 0.717 nan 8.360 nan 0.000 0.402 333 L N 2.639 123.868 121.223 0.010 0.000 2.479 333 L HA 0.431 4.771 4.340 0.000 0.000 0.249 333 L C 0.901 177.785 176.870 0.022 0.000 1.178 333 L CA -0.528 54.322 54.840 0.017 0.000 0.811 333 L CB 0.984 43.056 42.059 0.021 0.000 1.187 333 L HN 0.605 nan 8.230 nan 0.000 0.480 334 T N -2.251 112.318 114.554 0.024 0.000 2.926 334 T HA 0.727 5.077 4.350 0.000 0.000 0.289 334 T C -0.308 174.418 174.700 0.042 0.000 1.054 334 T CA -0.737 61.382 62.100 0.031 0.000 1.015 334 T CB 1.921 70.804 68.868 0.024 0.000 1.167 334 T HN 0.712 nan 8.240 nan 0.000 0.526 335 A N 1.376 124.232 122.820 0.059 0.000 2.332 335 A HA 0.661 4.981 4.320 0.000 0.000 0.258 335 A C 0.266 177.902 177.584 0.087 0.000 1.087 335 A CA -0.883 51.209 52.037 0.090 0.000 0.802 335 A CB -0.172 18.900 19.000 0.120 0.000 1.042 335 A HN 0.880 nan 8.150 nan 0.000 0.489 336 L N 2.363 123.670 121.223 0.141 0.000 2.281 336 L HA 0.307 4.647 4.340 0.000 0.000 0.285 336 L C 0.971 177.944 176.870 0.172 0.000 1.074 336 L CA -0.382 54.553 54.840 0.157 0.000 0.817 336 L CB 0.694 42.851 42.059 0.164 0.000 1.168 336 L HN 0.894 nan 8.230 nan 0.000 0.434 337 S N 2.378 118.065 115.700 -0.022 0.000 2.671 337 S HA 0.498 4.968 4.470 0.000 0.000 0.272 337 S C 1.203 175.490 174.600 -0.521 0.000 1.174 337 S CA -0.124 57.855 58.200 -0.369 0.000 1.004 337 S CB 1.447 64.509 63.200 -0.230 0.000 1.077 337 S HN 0.623 nan 8.310 nan 0.000 0.553 338 A N 0.705 123.014 122.820 -0.851 0.000 1.877 338 A HA 0.170 4.490 4.320 0.000 0.000 0.216 338 A C 2.344 179.838 177.584 -0.149 0.000 1.186 338 A CA 1.831 53.536 52.037 -0.553 0.000 0.620 338 A CB -1.742 17.048 19.000 -0.350 0.000 0.822 338 A HN 1.351 nan 8.150 nan 0.000 0.443 339 A N -0.487 122.266 122.820 -0.112 0.000 2.119 339 A HA -0.058 4.262 4.320 0.000 0.000 0.217 339 A C 1.471 179.057 177.584 0.002 0.000 1.153 339 A CA 1.619 53.635 52.037 -0.035 0.000 0.692 339 A CB -0.433 18.542 19.000 -0.041 0.000 0.799 339 A HN 0.443 nan 8.150 nan 0.000 0.458 340 D N -1.241 119.171 120.400 0.020 0.000 2.277 340 D HA 0.008 4.648 4.640 0.000 0.000 0.208 340 D C 0.974 177.275 176.300 0.001 0.000 0.962 340 D CA 0.745 54.750 54.000 0.009 0.000 0.865 340 D CB -0.212 40.584 40.800 -0.008 0.000 0.939 340 D HN 0.486 nan 8.370 nan 0.000 0.510 341 F N 0.690 120.588 119.950 -0.087 0.000 2.569 341 F HA 0.127 4.654 4.527 0.000 0.000 0.295 341 F C 2.233 178.013 175.800 -0.033 0.000 1.115 341 F CA 0.234 58.207 58.000 -0.044 0.000 1.450 341 F CB 0.028 39.010 39.000 -0.032 0.000 1.107 341 F HN -0.077 nan 8.300 nan 0.000 0.563 342 E N 0.327 120.605 120.200 0.130 0.000 2.208 342 E HA -0.143 4.207 4.350 0.000 0.000 0.193 342 E C 2.090 178.705 176.600 0.025 0.000 0.988 342 E CA 0.854 57.290 56.400 0.060 0.000 0.828 342 E CB 0.214 29.934 29.700 0.034 0.000 0.763 342 E HN 0.373 nan 8.360 nan 0.000 0.478 343 R N -0.044 120.458 120.500 0.003 0.000 2.074 343 R HA 0.151 4.491 4.340 0.000 0.000 0.218 343 R C 2.435 178.710 176.300 -0.042 0.000 1.137 343 R CA 0.751 56.836 56.100 -0.024 0.000 0.998 343 R CB -0.197 30.081 30.300 -0.037 0.000 0.895 343 R HN 0.160 nan 8.270 nan 0.000 0.442 344 I N 1.534 122.058 120.570 -0.076 0.000 2.761 344 I HA -0.232 3.938 4.170 0.000 0.000 0.266 344 I C 1.617 177.709 176.117 -0.041 0.000 1.239 344 I CA 0.659 61.900 61.300 -0.097 0.000 1.451 344 I CB -0.026 37.847 38.000 -0.212 0.000 1.096 344 I HN 0.133 nan 8.210 nan 0.000 0.465 345 L N -0.163 121.057 121.223 -0.005 0.000 2.509 345 L HA -0.039 4.301 4.340 0.000 0.000 0.222 345 L C 1.933 178.833 176.870 0.049 0.000 1.123 345 L CA 1.677 56.539 54.840 0.038 0.000 0.856 345 L CB -0.387 41.700 42.059 0.047 0.000 0.985 345 L HN 0.419 nan 8.230 nan 0.000 0.456 346 T N -6.825 107.741 114.554 0.019 0.000 3.464 346 T HA 0.061 4.411 4.350 0.000 0.000 0.222 346 T C 1.434 176.112 174.700 -0.038 0.000 0.982 346 T CA 0.235 62.346 62.100 0.019 0.000 1.132 346 T CB -0.294 68.592 68.868 0.030 0.000 1.226 346 T HN 0.081 nan 8.240 nan 0.000 0.346 347 E N 2.430 122.594 120.200 -0.061 0.000 2.217 347 E HA -0.127 4.223 4.350 0.000 0.000 0.219 347 E C -1.545 174.936 176.600 -0.198 0.000 1.070 347 E CA 1.490 57.821 56.400 -0.115 0.000 0.889 347 E CB -1.710 27.932 29.700 -0.097 0.000 0.768 347 E HN 0.444 nan 8.360 nan 0.000 0.465 348 P HA -0.004 nan 4.420 nan 0.000 0.271 348 P C -0.527 176.620 177.300 -0.254 0.000 1.216 348 P CA 0.343 63.296 63.100 -0.245 0.000 0.776 348 P CB 0.428 32.044 31.700 -0.139 0.000 0.881 349 H N 2.393 121.256 119.070 -0.345 0.000 2.886 349 H HA 0.194 4.750 4.556 0.000 0.000 0.329 349 H C 1.258 176.514 175.328 -0.120 0.000 1.044 349 H CA 1.267 57.168 56.048 -0.246 0.000 1.456 349 H CB 0.090 29.663 29.762 -0.315 0.000 1.464 349 H HN 0.655 nan 8.280 nan 0.000 0.573 350 A N 2.719 125.599 122.820 0.100 0.000 3.028 350 A HA -0.229 4.091 4.320 0.000 0.000 0.248 350 A C 1.132 178.751 177.584 0.058 0.000 1.316 350 A CA 0.751 52.832 52.037 0.073 0.000 1.003 350 A CB -2.314 16.743 19.000 0.095 0.000 1.148 350 A HN 0.817 nan 8.150 nan 0.000 0.828 351 S N -0.641 115.086 115.700 0.046 0.000 2.569 351 S HA 0.461 4.931 4.470 0.000 0.000 0.274 351 S C 1.436 176.099 174.600 0.105 0.000 1.353 351 S CA -0.053 58.183 58.200 0.060 0.000 1.023 351 S CB 0.432 63.654 63.200 0.037 0.000 0.876 351 S HN 0.823 nan 8.310 nan 0.000 0.540 352 L N 1.321 122.629 121.223 0.142 0.000 2.013 352 L HA -0.179 4.161 4.340 0.000 0.000 0.212 352 L C 3.155 180.223 176.870 0.330 0.000 1.073 352 L CA 1.924 56.900 54.840 0.226 0.000 0.753 352 L CB -1.959 40.243 42.059 0.238 0.000 0.890 352 L HN 1.029 nan 8.230 nan 0.000 0.432 353 T N -2.468 112.274 114.554 0.314 0.000 2.635 353 T HA -0.224 4.126 4.350 0.000 0.000 0.267 353 T C 1.688 176.579 174.700 0.318 0.000 1.040 353 T CA 1.403 63.811 62.100 0.513 0.000 1.156 353 T CB -0.430 68.709 68.868 0.452 0.000 0.863 353 T HN 0.303 nan 8.240 nan 0.000 0.430 354 E N 1.621 121.926 120.200 0.175 0.000 2.031 354 E HA -0.157 4.193 4.350 0.000 0.000 0.193 354 E C 2.567 179.205 176.600 0.063 0.000 0.994 354 E CA 1.360 57.810 56.400 0.084 0.000 0.800 354 E CB -0.482 29.255 29.700 0.061 0.000 0.752 354 E HN 0.701 nan 8.360 nan 0.000 0.447 355 Q N -0.315 119.525 119.800 0.067 0.000 2.061 355 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 355 Q C 2.035 177.984 176.000 -0.085 0.000 0.984 355 Q CA 1.484 57.268 55.803 -0.032 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 0.563 120.908 120.300 0.075 0.000 2.516 356 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 356 Y C 2.290 178.187 175.900 -0.004 0.000 1.131 356 Y CA 0.803 58.949 58.100 0.077 0.000 1.281 356 Y CB 0.130 38.705 38.460 0.191 0.000 1.013 356 Y HN 0.004 nan 8.280 nan 0.000 0.554 357 K N 0.107 120.543 120.400 0.060 0.000 2.025 357 K HA -0.126 4.194 4.320 0.000 0.000 0.207 357 K C 2.218 178.786 176.600 -0.053 0.000 1.049 357 K CA 1.177 57.412 56.287 -0.087 0.000 0.933 357 K CB -0.180 32.244 32.500 -0.127 0.000 0.714 357 K HN 0.220 nan 8.250 nan 0.000 0.438 358 A N 0.916 123.715 122.820 -0.036 0.000 1.970 358 A HA 0.003 4.323 4.320 0.000 0.000 0.216 358 A C 1.959 179.519 177.584 -0.040 0.000 1.170 358 A CA 0.753 52.767 52.037 -0.038 0.000 0.645 358 A CB -0.343 18.636 19.000 -0.036 0.000 0.816 358 A HN 0.297 nan 8.150 nan 0.000 0.447 359 L N -0.935 120.257 121.223 -0.051 0.000 2.465 359 L HA -0.004 4.336 4.340 0.000 0.000 0.224 359 L C 1.856 178.721 176.870 -0.008 0.000 1.145 359 L CA 0.431 55.237 54.840 -0.056 0.000 0.834 359 L CB -0.159 41.818 42.059 -0.137 0.000 0.944 359 L HN 0.332 nan 8.230 nan 0.000 0.451 360 M N -1.707 117.899 119.600 0.010 0.000 2.333 360 M HA 0.182 4.662 4.480 0.000 0.000 0.257 360 M C 1.930 178.224 176.300 -0.010 0.000 1.078 360 M CA 0.326 55.639 55.300 0.022 0.000 1.005 360 M CB -0.022 32.608 32.600 0.050 0.000 1.444 360 M HN 0.138 nan 8.290 nan 0.000 0.496 361 A N -0.215 122.590 122.820 -0.024 0.000 1.997 361 A HA 0.038 4.358 4.320 0.000 0.000 0.212 361 A C 1.859 179.429 177.584 -0.024 0.000 1.178 361 A CA 1.079 53.097 52.037 -0.031 0.000 0.698 361 A CB -0.573 18.404 19.000 -0.039 0.000 0.842 361 A HN 0.355 nan 8.150 nan 0.000 0.458 362 T N 0.255 114.796 114.554 -0.021 0.000 3.228 362 T HA 0.003 4.353 4.350 0.000 0.000 0.261 362 T C 1.172 175.864 174.700 -0.014 0.000 1.171 362 T CA 0.908 62.997 62.100 -0.018 0.000 1.056 362 T CB -0.038 68.819 68.868 -0.019 0.000 0.938 362 T HN 0.367 nan 8.240 nan 0.000 0.539 363 E N -0.092 120.100 120.200 -0.012 0.000 2.490 363 E HA 0.219 4.569 4.350 0.000 0.000 0.209 363 E C 1.490 178.080 176.600 -0.015 0.000 0.971 363 E CA 0.289 56.682 56.400 -0.011 0.000 0.988 363 E CB 0.746 30.445 29.700 -0.003 0.000 1.029 363 E HN 0.492 nan 8.360 nan 0.000 0.496 364 G N 1.000 109.789 108.800 -0.018 0.000 2.144 364 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 364 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 364 G C 0.201 175.087 174.900 -0.023 0.000 0.988 364 G CA 0.383 45.471 45.100 -0.020 0.000 0.659 364 G HN 0.105 nan 8.290 nan 0.000 0.522 365 V N 0.199 120.099 119.914 -0.024 0.000 2.815 365 V HA 0.610 4.730 4.120 0.000 0.000 0.314 365 V C 0.297 176.364 176.094 -0.045 0.000 1.064 365 V CA -0.951 61.331 62.300 -0.030 0.000 0.952 365 V CB 1.998 33.809 31.823 -0.020 0.000 1.020 365 V HN 0.372 nan 8.190 nan 0.000 0.439 366 N N 2.105 120.771 118.700 -0.057 0.000 2.314 366 N HA 0.731 5.471 4.740 0.000 0.000 0.304 366 N C -1.340 174.101 175.510 -0.114 0.000 1.073 366 N CA -0.668 52.333 53.050 -0.083 0.000 0.822 366 N CB 1.809 40.253 38.487 -0.071 0.000 1.280 366 N HN 0.757 nan 8.380 nan 0.000 0.489 367 I N -0.102 120.360 120.570 -0.180 0.000 2.499 367 I HA 0.618 4.788 4.170 0.000 0.000 0.288 367 I C -0.889 175.016 176.117 -0.353 0.000 1.048 367 I CA -1.055 60.086 61.300 -0.265 0.000 1.062 367 I CB 1.894 39.689 38.000 -0.341 0.000 1.238 367 I HN 0.360 nan 8.210 nan 0.000 0.426 368 A N 6.532 129.219 122.820 -0.222 0.000 2.260 368 A HA 0.689 5.009 4.320 0.000 0.000 0.314 368 A C -0.962 176.670 177.584 0.079 0.000 1.257 368 A CA -0.386 51.578 52.037 -0.121 0.000 0.871 368 A CB 0.270 19.239 19.000 -0.052 0.000 1.166 368 A HN 0.773 nan 8.150 nan 0.000 0.522 369 F N 2.882 122.817 119.950 -0.025 0.000 2.300 369 F HA 0.166 4.693 4.527 0.000 0.000 0.364 369 F C 1.331 177.129 175.800 -0.004 0.000 1.090 369 F CA -0.630 57.364 58.000 -0.012 0.000 1.200 369 F CB 1.298 40.302 39.000 0.007 0.000 1.493 369 F HN 0.658 nan 8.300 nan 0.000 0.518 370 T N 0.539 115.198 114.554 0.175 0.000 2.855 370 T HA -0.045 4.305 4.350 0.000 0.000 0.314 370 T C 1.651 176.396 174.700 0.075 0.000 1.077 370 T CA 0.329 62.486 62.100 0.095 0.000 1.095 370 T CB 1.138 70.045 68.868 0.065 0.000 0.987 370 T HN 0.740 nan 8.240 nan 0.000 0.546 371 T N 0.742 115.327 114.554 0.053 0.000 2.777 371 T HA -0.129 4.221 4.350 0.000 0.000 0.266 371 T C 1.416 176.132 174.700 0.027 0.000 1.040 371 T CA 1.388 63.511 62.100 0.037 0.000 1.141 371 T CB -0.484 68.401 68.868 0.028 0.000 0.868 371 T HN 0.814 nan 8.240 nan 0.000 0.444 372 D N 1.969 122.385 120.400 0.027 0.000 2.392 372 D HA 0.149 4.789 4.640 0.000 0.000 0.228 372 D C 1.498 177.810 176.300 0.021 0.000 1.003 372 D CA 0.728 54.742 54.000 0.022 0.000 0.917 372 D CB -0.387 40.426 40.800 0.023 0.000 0.890 372 D HN 0.634 nan 8.370 nan 0.000 0.532 373 A N -0.280 122.553 122.820 0.022 0.000 2.469 373 A HA 0.331 4.651 4.320 0.000 0.000 0.245 373 A C 1.814 179.383 177.584 -0.025 0.000 1.221 373 A CA -0.151 51.893 52.037 0.010 0.000 0.946 373 A CB 0.386 19.403 19.000 0.030 0.000 1.049 373 A HN 0.138 nan 8.150 nan 0.000 0.529 374 V N 0.021 119.925 119.914 -0.016 0.000 3.052 374 V HA -0.081 4.039 4.120 0.000 0.000 0.254 374 V C 2.204 178.293 176.094 -0.008 0.000 1.100 374 V CA 1.625 63.907 62.300 -0.030 0.000 1.112 374 V CB -0.286 31.536 31.823 -0.002 0.000 0.738 374 V HN 0.466 nan 8.190 nan 0.000 0.469 375 K N 0.640 121.041 120.400 0.002 0.000 2.001 375 K HA -0.059 4.261 4.320 0.000 0.000 0.208 375 K C 1.526 178.128 176.600 0.003 0.000 1.048 375 K CA 1.020 57.311 56.287 0.007 0.000 0.932 375 K CB -0.127 32.377 32.500 0.008 0.000 0.715 375 K HN 0.316 nan 8.250 nan 0.000 0.437 376 K N 0.749 121.148 120.400 -0.002 0.000 2.706 376 K HA 0.070 4.390 4.320 0.000 0.000 0.217 376 K C 0.922 177.511 176.600 -0.018 0.000 1.019 376 K CA 0.357 56.640 56.287 -0.006 0.000 1.181 376 K CB 0.142 32.641 32.500 -0.002 0.000 0.940 376 K HN 0.220 nan 8.250 nan 0.000 0.491 377 I N -1.759 118.799 120.570 -0.019 0.000 4.916 377 I HA 0.018 4.188 4.170 0.000 0.000 0.335 377 I C 1.432 177.557 176.117 0.012 0.000 1.274 377 I CA 0.222 61.504 61.300 -0.029 0.000 1.365 377 I CB 0.760 38.709 38.000 -0.084 0.000 1.395 377 I HN 0.048 nan 8.210 nan 0.000 0.485 378 A N 0.150 122.989 122.820 0.031 0.000 2.085 378 A HA 0.042 4.362 4.320 0.000 0.000 0.208 378 A C 1.942 179.515 177.584 -0.018 0.000 1.191 378 A CA 0.559 52.646 52.037 0.084 0.000 0.799 378 A CB -0.021 19.059 19.000 0.134 0.000 0.877 378 A HN 0.325 nan 8.150 nan 0.000 0.473 379 E N -0.201 119.997 120.200 -0.004 0.000 2.442 379 E HA 0.191 4.541 4.350 0.000 0.000 0.195 379 E C 1.395 178.001 176.600 0.011 0.000 1.030 379 E CA 0.587 56.997 56.400 0.017 0.000 0.869 379 E CB 0.041 29.756 29.700 0.025 0.000 0.857 379 E HN 0.482 nan 8.360 nan 0.000 0.505 380 A N -0.010 122.800 122.820 -0.017 0.000 2.308 380 A HA 0.420 4.740 4.320 0.000 0.000 0.217 380 A C 1.678 179.234 177.584 -0.046 0.000 1.216 380 A CA 0.607 52.627 52.037 -0.029 0.000 0.864 380 A CB 0.238 19.223 19.000 -0.026 0.000 0.902 380 A HN 0.277 nan 8.150 nan 0.000 0.499 381 A N -1.841 120.934 122.820 -0.075 0.000 2.229 381 A HA 0.398 4.718 4.320 0.000 0.000 0.211 381 A C 1.479 178.925 177.584 -0.231 0.000 1.193 381 A CA 0.419 52.391 52.037 -0.108 0.000 0.879 381 A CB -0.277 18.702 19.000 -0.036 0.000 0.911 381 A HN 0.461 nan 8.150 nan 0.000 0.492 382 F N 0.975 120.646 119.950 -0.465 0.000 2.262 382 F HA 0.163 4.690 4.527 0.000 0.000 0.292 382 F C 1.922 177.582 175.800 -0.233 0.000 1.081 382 F CA 1.045 58.766 58.000 -0.466 0.000 1.355 382 F CB -0.111 38.623 39.000 -0.442 0.000 1.069 382 F HN 0.184 nan 8.300 nan 0.000 0.506 383 R N 0.296 120.698 120.500 -0.164 0.000 2.303 383 R HA -0.073 4.267 4.340 0.000 0.000 0.225 383 R C 1.315 177.499 176.300 -0.193 0.000 1.114 383 R CA 1.537 57.516 56.100 -0.202 0.000 1.007 383 R CB -0.844 29.402 30.300 -0.091 0.000 0.861 383 R HN 0.294 nan 8.270 nan 0.000 0.471 384 V N -0.492 119.321 119.914 -0.169 0.000 3.125 384 V HA 0.054 4.174 4.120 0.000 0.000 0.249 384 V C 1.302 177.317 176.094 -0.132 0.000 1.113 384 V CA 1.292 63.520 62.300 -0.120 0.000 1.106 384 V CB -0.215 31.567 31.823 -0.070 0.000 0.768 384 V HN 0.404 nan 8.190 nan 0.000 0.468 385 N N 0.215 118.808 118.700 -0.177 0.000 2.457 385 N HA -0.108 4.632 4.740 0.000 0.000 0.180 385 N C 1.641 177.032 175.510 -0.200 0.000 1.050 385 N CA 0.518 53.484 53.050 -0.140 0.000 0.906 385 N CB 0.205 38.648 38.487 -0.073 0.000 0.968 385 N HN 0.507 nan 8.380 nan 0.000 0.445 386 E N 1.087 121.089 120.200 -0.331 0.000 2.479 386 E HA 0.019 4.369 4.350 0.000 0.000 0.193 386 E C 0.113 176.601 176.600 -0.186 0.000 1.049 386 E CA 0.357 56.573 56.400 -0.307 0.000 0.870 386 E CB 0.321 29.738 29.700 -0.471 0.000 0.944 386 E HN 0.174 nan 8.360 nan 0.000 0.492 387 K N 0.067 120.379 120.400 -0.147 0.000 2.619 387 K HA 0.167 4.487 4.320 0.000 0.000 0.201 387 K C -0.919 175.642 176.600 -0.065 0.000 1.090 387 K CA 0.053 56.282 56.287 -0.097 0.000 1.063 387 K CB 1.634 34.078 32.500 -0.094 0.000 0.810 387 K HN 0.017 nan 8.250 nan 0.000 0.506 388 T N -1.861 112.657 114.554 -0.060 0.000 2.669 388 T HA 0.063 4.413 4.350 0.000 0.000 0.283 388 T C -1.323 173.362 174.700 -0.025 0.000 1.967 388 T CA -1.170 60.911 62.100 -0.033 0.000 0.941 388 T CB 0.506 69.360 68.868 -0.024 0.000 2.124 388 T HN -0.174 nan 8.240 nan 0.000 0.439 389 E N 2.046 122.243 120.200 -0.006 0.000 2.465 389 E HA 0.165 4.515 4.350 0.000 0.000 0.260 389 E C 0.083 176.690 176.600 0.011 0.000 0.980 389 E CA 0.243 56.647 56.400 0.007 0.000 0.927 389 E CB 0.036 29.747 29.700 0.018 0.000 0.934 389 E HN 0.554 nan 8.360 nan 0.000 0.459 390 N N 4.112 122.826 118.700 0.023 0.000 3.083 390 N HA 0.075 4.815 4.740 0.000 0.000 0.260 390 N C 0.519 176.074 175.510 0.075 0.000 1.163 390 N CA -0.179 52.899 53.050 0.047 0.000 1.060 390 N CB 0.036 38.555 38.487 0.054 0.000 1.345 390 N HN 0.506 nan 8.380 nan 0.000 0.515 391 I N -0.313 120.300 120.570 0.071 0.000 3.334 391 I HA 0.186 4.356 4.170 0.000 0.000 0.282 391 I C 1.241 177.414 176.117 0.093 0.000 1.313 391 I CA 0.053 61.395 61.300 0.070 0.000 1.396 391 I CB -0.980 37.051 38.000 0.052 0.000 1.054 391 I HN 0.473 nan 8.210 nan 0.000 0.495 392 G N 1.623 110.520 108.800 0.161 0.000 2.525 392 G HA2 -0.332 3.628 3.960 0.000 0.000 0.248 392 G HA3 -0.332 3.628 3.960 0.000 0.000 0.248 392 G C 0.841 175.886 174.900 0.242 0.000 1.238 392 G CA 0.648 45.886 45.100 0.229 0.000 0.926 392 G HN 0.514 nan 8.290 nan 0.000 0.574 393 A N -0.331 122.501 122.820 0.020 0.000 1.903 393 A HA -0.175 4.145 4.320 0.000 0.000 0.219 393 A C 2.376 179.894 177.584 -0.111 0.000 1.191 393 A CA 2.814 54.767 52.037 -0.140 0.000 0.638 393 A CB -0.655 18.209 19.000 -0.227 0.000 0.823 393 A HN 0.925 nan 8.150 nan 0.000 0.451 394 R N -1.287 119.097 120.500 -0.193 0.000 2.276 394 R HA -0.219 4.121 4.340 0.000 0.000 0.243 394 R C 2.254 178.489 176.300 -0.109 0.000 1.161 394 R CA 1.506 57.410 56.100 -0.327 0.000 1.007 394 R CB -0.312 29.900 30.300 -0.146 0.000 0.867 394 R HN 0.529 nan 8.270 nan 0.000 0.472 395 R N 1.283 121.814 120.500 0.050 0.000 2.075 395 R HA -0.069 4.271 4.340 0.000 0.000 0.232 395 R C 1.835 178.222 176.300 0.144 0.000 1.126 395 R CA 1.380 57.549 56.100 0.114 0.000 0.963 395 R CB -0.610 29.787 30.300 0.162 0.000 0.858 395 R HN 0.204 nan 8.270 nan 0.000 0.435 396 L N -0.398 120.946 121.223 0.202 0.000 1.990 396 L HA -0.291 4.049 4.340 0.000 0.000 0.213 396 L C 2.431 179.454 176.870 0.256 0.000 1.072 396 L CA 2.222 57.203 54.840 0.234 0.000 0.755 396 L CB -0.753 41.458 42.059 0.254 0.000 0.889 396 L HN 0.460 nan 8.230 nan 0.000 0.432 397 H N -0.872 118.273 119.070 0.124 0.000 2.265 397 H HA -0.220 4.336 4.556 0.000 0.000 0.293 397 H C 2.412 177.803 175.328 0.105 0.000 1.089 397 H CA 1.759 57.885 56.048 0.130 0.000 1.244 397 H CB -0.322 29.512 29.762 0.120 0.000 1.355 397 H HN 0.505 nan 8.280 nan 0.000 0.485 398 T N -0.738 113.950 114.554 0.223 0.000 2.881 398 T HA -0.106 4.244 4.350 0.000 0.000 0.270 398 T C 2.146 176.897 174.700 0.085 0.000 1.068 398 T CA 1.224 63.403 62.100 0.131 0.000 1.131 398 T CB -0.778 68.147 68.868 0.095 0.000 0.871 398 T HN 0.079 nan 8.240 nan 0.000 0.479 399 V N 1.439 121.404 119.914 0.086 0.000 2.283 399 V HA -0.080 4.040 4.120 0.000 0.000 0.243 399 V C 2.880 178.973 176.094 -0.002 0.000 1.039 399 V CA 1.550 63.873 62.300 0.039 0.000 1.016 399 V CB -0.633 31.218 31.823 0.046 0.000 0.650 399 V HN 0.366 nan 8.190 nan 0.000 0.449 400 M N -0.004 119.593 119.600 -0.005 0.000 2.080 400 M HA -0.187 4.293 4.480 0.000 0.000 0.260 400 M C 2.256 178.450 176.300 -0.176 0.000 1.068 400 M CA 1.866 57.083 55.300 -0.138 0.000 1.109 400 M CB -1.390 31.108 32.600 -0.170 0.000 1.342 400 M HN 0.422 nan 8.290 nan 0.000 0.405 401 E N 0.512 120.685 120.200 -0.045 0.000 2.187 401 E HA -0.245 4.105 4.350 0.000 0.000 0.199 401 E C 2.005 178.601 176.600 -0.007 0.000 1.004 401 E CA 1.647 58.054 56.400 0.012 0.000 0.813 401 E CB -0.133 29.624 29.700 0.094 0.000 0.736 401 E HN 0.266 nan 8.360 nan 0.000 0.468 402 R N -0.531 119.959 120.500 -0.015 0.000 2.127 402 R HA 0.047 4.387 4.340 0.000 0.000 0.217 402 R C 2.049 178.329 176.300 -0.033 0.000 1.074 402 R CA 0.852 56.941 56.100 -0.017 0.000 0.991 402 R CB -0.640 29.651 30.300 -0.016 0.000 0.895 402 R HN 0.340 nan 8.270 nan 0.000 0.450 403 L N -0.111 121.080 121.223 -0.054 0.000 2.023 403 L HA 0.056 4.396 4.340 0.000 0.000 0.205 403 L C 1.204 178.076 176.870 0.004 0.000 1.073 403 L CA 1.734 56.550 54.840 -0.040 0.000 0.745 403 L CB -0.303 41.714 42.059 -0.070 0.000 0.900 403 L HN 0.163 nan 8.230 nan 0.000 0.435 404 M N -0.463 119.097 119.600 -0.067 0.000 2.654 404 M HA 0.050 4.530 4.480 0.000 0.000 0.217 404 M C 0.997 177.333 176.300 0.061 0.000 1.183 404 M CA 0.309 55.603 55.300 -0.010 0.000 0.991 404 M CB -1.309 31.183 32.600 -0.180 0.000 1.749 404 M HN 0.245 nan 8.290 nan 0.000 0.475 405 D N 0.941 121.369 120.400 0.046 0.000 2.289 405 D HA -0.080 4.560 4.640 0.000 0.000 0.207 405 D C 1.873 178.225 176.300 0.085 0.000 0.966 405 D CA 0.956 54.989 54.000 0.055 0.000 0.868 405 D CB 0.441 41.249 40.800 0.013 0.000 0.943 405 D HN 0.051 nan 8.370 nan 0.000 0.514 406 K N 0.297 120.758 120.400 0.102 0.000 2.202 406 K HA 0.078 4.398 4.320 0.000 0.000 0.201 406 K C 2.129 178.841 176.600 0.187 0.000 1.051 406 K CA 0.088 56.455 56.287 0.133 0.000 0.977 406 K CB -0.074 32.487 32.500 0.102 0.000 0.792 406 K HN 0.287 nan 8.250 nan 0.000 0.469 407 I N 0.056 120.737 120.570 0.185 0.000 2.339 407 I HA -0.165 4.005 4.170 0.000 0.000 0.245 407 I C 2.025 178.240 176.117 0.164 0.000 1.096 407 I CA 0.907 62.308 61.300 0.169 0.000 1.408 407 I CB -0.214 37.883 38.000 0.162 0.000 1.092 407 I HN 0.016 nan 8.210 nan 0.000 0.423 408 S N 0.278 116.089 115.700 0.185 0.000 2.462 408 S HA -0.240 4.230 4.470 0.000 0.000 0.243 408 S C 1.774 176.508 174.600 0.223 0.000 1.003 408 S CA 1.573 59.890 58.200 0.195 0.000 0.970 408 S CB -0.597 62.734 63.200 0.219 0.000 0.762 408 S HN 0.608 nan 8.310 nan 0.000 0.510 409 F N 2.288 122.277 119.950 0.064 0.000 2.220 409 F HA 0.278 4.805 4.527 0.000 0.000 0.290 409 F C 1.537 177.362 175.800 0.042 0.000 1.080 409 F CA 1.107 59.136 58.000 0.049 0.000 1.318 409 F CB -0.325 38.701 39.000 0.043 0.000 1.063 409 F HN 0.207 nan 8.300 nan 0.000 0.498 410 S N 0.234 115.903 115.700 -0.052 0.000 2.835 410 S HA 0.645 5.115 4.470 0.000 0.000 0.194 410 S C 0.584 175.148 174.600 -0.059 0.000 1.364 410 S CA -0.088 58.009 58.200 -0.171 0.000 1.167 410 S CB 0.253 63.406 63.200 -0.079 0.000 1.223 410 S HN 0.347 nan 8.310 nan 0.000 0.512 411 A N 1.213 124.002 122.820 -0.052 0.000 2.140 411 A HA 0.323 4.643 4.320 0.000 0.000 0.209 411 A C 2.029 179.589 177.584 -0.039 0.000 1.181 411 A CA 0.380 52.406 52.037 -0.018 0.000 0.824 411 A CB -0.345 18.663 19.000 0.012 0.000 0.879 411 A HN 0.589 nan 8.150 nan 0.000 0.480 412 S N 0.903 116.560 115.700 -0.071 0.000 2.336 412 S HA -0.092 4.378 4.470 0.000 0.000 0.216 412 S C 1.105 175.666 174.600 -0.065 0.000 1.032 412 S CA 1.307 59.467 58.200 -0.068 0.000 0.973 412 S CB -0.380 62.767 63.200 -0.088 0.000 0.888 412 S HN 0.550 nan 8.310 nan 0.000 0.455 413 D N 0.957 121.304 120.400 -0.088 0.000 2.392 413 D HA 0.076 4.716 4.640 0.000 0.000 0.228 413 D C 0.030 176.304 176.300 -0.044 0.000 1.003 413 D CA 0.680 54.639 54.000 -0.068 0.000 0.917 413 D CB -0.126 40.623 40.800 -0.085 0.000 0.890 413 D HN 0.346 nan 8.370 nan 0.000 0.532 414 M N 0.554 120.131 119.600 -0.038 0.000 2.073 414 M HA 0.166 4.646 4.480 0.000 0.000 0.218 414 M C -0.624 175.664 176.300 -0.020 0.000 0.949 414 M CA -0.648 54.639 55.300 -0.022 0.000 0.722 414 M CB 0.999 33.592 32.600 -0.011 0.000 1.762 414 M HN -0.270 nan 8.290 nan 0.000 0.348 415 N N 0.524 119.212 118.700 -0.021 0.000 2.498 415 N HA 0.573 5.313 4.740 0.000 0.000 0.287 415 N C 0.848 176.347 175.510 -0.018 0.000 1.097 415 N CA 1.203 54.242 53.050 -0.020 0.000 0.973 415 N CB 1.225 39.699 38.487 -0.021 0.000 1.153 415 N HN 0.691 nan 8.380 nan 0.000 0.472 416 G N 1.168 109.956 108.800 -0.019 0.000 2.272 416 G HA2 -0.242 3.718 3.960 0.000 0.000 0.280 416 G HA3 -0.242 3.718 3.960 0.000 0.000 0.280 416 G C -0.512 174.376 174.900 -0.020 0.000 1.067 416 G CA 0.087 45.175 45.100 -0.020 0.000 0.902 416 G HN 0.635 nan 8.290 nan 0.000 0.500 417 Q N -0.745 119.042 119.800 -0.022 0.000 2.387 417 Q HA 0.646 4.986 4.340 0.000 0.000 0.273 417 Q C -0.631 175.348 176.000 -0.034 0.000 1.089 417 Q CA -0.616 55.173 55.803 -0.024 0.000 0.824 417 Q CB 2.009 30.736 28.738 -0.018 0.000 1.367 417 Q HN 0.166 nan 8.270 nan 0.000 0.443 418 T N 1.575 116.107 114.554 -0.036 0.000 2.963 418 T HA 0.367 4.717 4.350 0.000 0.000 0.343 418 T C -0.595 174.072 174.700 -0.055 0.000 1.146 418 T CA -0.350 61.720 62.100 -0.050 0.000 1.016 418 T CB 0.407 69.249 68.868 -0.044 0.000 1.046 418 T HN 0.222 nan 8.240 nan 0.000 0.496 419 V N 4.145 124.014 119.914 -0.076 0.000 2.472 419 V HA 0.407 4.527 4.120 0.000 0.000 0.290 419 V C 0.331 176.344 176.094 -0.135 0.000 1.037 419 V CA -1.181 61.060 62.300 -0.098 0.000 0.908 419 V CB 1.442 33.197 31.823 -0.114 0.000 0.985 419 V HN 0.698 nan 8.190 nan 0.000 0.454 420 N N 3.811 122.438 118.700 -0.121 0.000 2.444 420 N HA 0.414 5.154 4.740 0.000 0.000 0.271 420 N C -0.678 174.723 175.510 -0.182 0.000 1.069 420 N CA -0.143 52.847 53.050 -0.100 0.000 0.965 420 N CB 1.851 40.314 38.487 -0.040 0.000 1.092 420 N HN 0.584 nan 8.380 nan 0.000 0.476 421 I N 3.398 123.901 120.570 -0.111 0.000 2.310 421 I HA 0.068 4.238 4.170 0.000 0.000 0.287 421 I C -0.046 176.114 176.117 0.071 0.000 1.073 421 I CA -0.481 60.751 61.300 -0.113 0.000 1.216 421 I CB 0.288 38.358 38.000 0.116 0.000 1.415 421 I HN 0.531 nan 8.210 nan 0.000 0.480 422 D N 4.901 125.363 120.400 0.103 0.000 2.712 422 D HA 0.454 5.094 4.640 0.000 0.000 0.252 422 D C 0.973 177.345 176.300 0.119 0.000 1.123 422 D CA -0.530 53.529 54.000 0.100 0.000 1.109 422 D CB 0.581 41.425 40.800 0.073 0.000 1.313 422 D HN 0.264 nan 8.370 nan 0.000 0.629 423 A N 0.317 123.183 122.820 0.076 0.000 1.852 423 A HA -0.077 4.243 4.320 0.000 0.000 0.217 423 A C 2.204 179.827 177.584 0.066 0.000 1.215 423 A CA 3.557 55.628 52.037 0.057 0.000 0.641 423 A CB -1.690 17.333 19.000 0.038 0.000 0.838 423 A HN 0.834 nan 8.150 nan 0.000 0.450 424 A N -2.493 120.369 122.820 0.071 0.000 2.076 424 A HA -0.115 4.205 4.320 0.000 0.000 0.220 424 A C 2.071 179.703 177.584 0.081 0.000 1.160 424 A CA 1.889 53.963 52.037 0.062 0.000 0.653 424 A CB -0.668 18.369 19.000 0.061 0.000 0.801 424 A HN 0.843 nan 8.150 nan 0.000 0.455 425 Y N -0.218 120.089 120.300 0.011 0.000 2.301 425 Y HA -0.024 4.526 4.550 0.000 0.000 0.295 425 Y C 2.253 178.154 175.900 0.002 0.000 1.119 425 Y CA 1.507 59.616 58.100 0.014 0.000 1.162 425 Y CB -0.049 38.429 38.460 0.030 0.000 1.046 425 Y HN 0.043 nan 8.280 nan 0.000 0.538 426 V N 0.902 120.893 119.914 0.128 0.000 2.332 426 V HA -0.336 3.784 4.120 0.000 0.000 0.248 426 V C 2.646 178.694 176.094 -0.075 0.000 1.055 426 V CA 1.745 64.059 62.300 0.023 0.000 1.038 426 V CB -1.693 30.152 31.823 0.037 0.000 0.651 426 V HN 0.553 nan 8.190 nan 0.000 0.450 427 A N -0.129 122.660 122.820 -0.051 0.000 1.834 427 A HA -0.287 4.033 4.320 0.000 0.000 0.216 427 A C 1.943 179.469 177.584 -0.096 0.000 1.203 427 A CA 1.949 53.951 52.037 -0.058 0.000 0.621 427 A CB -0.784 18.197 19.000 -0.032 0.000 0.841 427 A HN 0.501 nan 8.150 nan 0.000 0.446 428 D N -0.266 120.062 120.400 -0.121 0.000 2.644 428 D HA 0.334 4.974 4.640 0.000 0.000 0.252 428 D C 1.053 177.217 176.300 -0.227 0.000 1.254 428 D CA 0.672 54.588 54.000 -0.140 0.000 0.884 428 D CB -0.000 40.731 40.800 -0.115 0.000 1.034 428 D HN 0.349 nan 8.370 nan 0.000 0.473 429 A N -0.525 122.155 122.820 -0.232 0.000 1.999 429 A HA 0.127 4.447 4.320 0.000 0.000 0.200 429 A C 1.897 179.398 177.584 -0.139 0.000 1.363 429 A CA 0.080 51.960 52.037 -0.261 0.000 0.844 429 A CB 0.021 18.832 19.000 -0.315 0.000 0.954 429 A HN 0.310 nan 8.150 nan 0.000 0.481 430 L N -3.873 117.289 121.223 -0.103 0.000 2.471 430 L HA 0.766 5.106 4.340 0.000 0.000 0.186 430 L C 1.357 178.193 176.870 -0.057 0.000 1.191 430 L CA 0.444 55.243 54.840 -0.068 0.000 0.835 430 L CB -0.669 41.358 42.059 -0.054 0.000 1.092 430 L HN 0.513 nan 8.230 nan 0.000 0.495 431 G N 0.317 109.086 108.800 -0.053 0.000 2.374 431 G HA2 0.147 4.107 3.960 0.000 0.000 0.067 431 G HA3 0.147 4.107 3.960 0.000 0.000 0.067 431 G C -1.623 173.255 174.900 -0.037 0.000 1.023 431 G CA 0.016 45.090 45.100 -0.043 0.000 1.131 431 G HN 0.671 nan 8.290 nan 0.000 0.436 432 E N -0.952 119.229 120.200 -0.032 0.000 2.343 432 E HA 0.603 4.953 4.350 0.000 0.000 0.278 432 E C -1.596 174.987 176.600 -0.028 0.000 0.910 432 E CA -1.010 55.372 56.400 -0.029 0.000 0.757 432 E CB 2.663 32.347 29.700 -0.026 0.000 1.218 432 E HN 0.535 nan 8.360 nan 0.000 0.435 433 V N 2.527 122.423 119.914 -0.031 0.000 2.328 433 V HA 0.315 4.436 4.120 0.000 0.000 0.278 433 V C -0.103 175.973 176.094 -0.031 0.000 1.021 433 V CA -0.657 61.624 62.300 -0.031 0.000 0.838 433 V CB 1.068 32.868 31.823 -0.038 0.000 0.999 433 V HN 0.582 nan 8.190 nan 0.000 0.447 434 V N 3.745 123.644 119.914 -0.025 0.000 2.966 434 V HA 0.420 4.540 4.120 0.000 0.000 0.317 434 V C 0.432 176.513 176.094 -0.022 0.000 1.070 434 V CA -0.906 61.380 62.300 -0.023 0.000 1.008 434 V CB 1.942 33.755 31.823 -0.017 0.000 1.070 434 V HN 0.861 nan 8.190 nan 0.000 0.457 435 E N 0.873 121.061 120.200 -0.021 0.000 2.391 435 E HA 0.052 4.402 4.350 0.000 0.000 0.255 435 E C 0.522 177.118 176.600 -0.006 0.000 1.187 435 E CA -0.098 56.291 56.400 -0.019 0.000 0.941 435 E CB 0.396 30.083 29.700 -0.023 0.000 1.010 435 E HN 0.653 nan 8.360 nan 0.000 0.458 436 N N 1.116 119.817 118.700 0.000 0.000 2.626 436 N HA -0.153 4.587 4.740 0.000 0.000 0.193 436 N C -0.362 175.168 175.510 0.033 0.000 1.213 436 N CA 0.066 53.128 53.050 0.020 0.000 0.914 436 N CB 0.043 38.548 38.487 0.031 0.000 0.994 436 N HN 0.480 nan 8.380 nan 0.000 0.447 437 E N 0.898 121.109 120.200 0.018 0.000 2.149 437 E HA -0.313 4.037 4.350 0.000 0.000 0.191 437 E C 0.104 176.733 176.600 0.048 0.000 1.384 437 E CA 0.040 56.454 56.400 0.023 0.000 0.698 437 E CB -0.760 28.954 29.700 0.024 0.000 1.086 437 E HN 0.426 nan 8.360 nan 0.000 0.338 438 D N 1.015 121.432 120.400 0.028 0.000 2.081 438 D HA -0.200 4.440 4.640 0.000 0.000 0.194 438 D C 2.144 178.450 176.300 0.011 0.000 0.986 438 D CA 2.048 56.058 54.000 0.018 0.000 0.837 438 D CB -0.266 40.486 40.800 -0.082 0.000 0.985 438 D HN 0.533 nan 8.370 nan 0.000 0.448 439 L N 0.436 121.643 121.223 -0.028 0.000 2.059 439 L HA -0.341 3.999 4.340 0.000 0.000 0.242 439 L C 2.377 179.260 176.870 0.021 0.000 1.107 439 L CA 2.750 57.577 54.840 -0.021 0.000 0.836 439 L CB -1.685 40.363 42.059 -0.018 0.000 0.933 439 L HN -0.092 nan 8.230 nan 0.000 0.446 440 S N -0.331 115.387 115.700 0.030 0.000 2.432 440 S HA -0.193 4.277 4.470 0.000 0.000 0.243 440 S C 1.495 176.139 174.600 0.074 0.000 1.069 440 S CA 1.571 59.795 58.200 0.041 0.000 1.047 440 S CB -0.507 62.713 63.200 0.034 0.000 0.854 440 S HN 0.353 nan 8.310 nan 0.000 0.474 441 R N 0.620 121.198 120.500 0.131 0.000 2.465 441 R HA 0.256 4.596 4.340 0.000 0.000 0.198 441 R C 0.330 176.819 176.300 0.315 0.000 1.188 441 R CA -0.858 55.382 56.100 0.232 0.000 1.080 441 R CB -1.068 29.440 30.300 0.346 0.000 1.862 441 R HN 0.371 nan 8.270 nan 0.000 0.517 442 F N 1.447 121.394 119.950 -0.007 0.000 2.431 442 F HA 0.191 4.718 4.527 0.000 0.000 0.306 442 F C -0.203 175.593 175.800 -0.007 0.000 1.259 442 F CA -0.505 57.492 58.000 -0.006 0.000 0.993 442 F CB -0.961 38.035 39.000 -0.006 0.000 1.387 442 F HN -0.045 nan 8.300 nan 0.000 0.636 443 I N 3.208 123.806 120.570 0.046 0.000 2.828 443 I HA 0.364 4.534 4.170 0.000 0.000 0.295 443 I C -0.952 175.168 176.117 0.004 0.000 1.459 443 I CA -0.880 60.398 61.300 -0.037 0.000 1.015 443 I CB 2.164 40.121 38.000 -0.072 0.000 1.345 443 I HN 0.534 nan 8.210 nan 0.000 0.449 444 L N 0.000 121.219 121.223 -0.007 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.841 54.840 0.002 0.000 0.813 444 L CB 0.000 42.062 42.059 0.005 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502