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_F DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRA RXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXINPEELK 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 0.000 174.562 174.600 -0.064 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.326 63.200 0.210 0.000 0.593 3 E N 0.218 120.267 120.200 -0.252 0.000 2.389 3 E HA 0.457 4.807 4.350 -0.000 0.000 0.281 3 E C -0.988 175.418 176.600 -0.324 0.000 1.111 3 E CA -0.399 55.853 56.400 -0.248 0.000 0.869 3 E CB 0.413 29.975 29.700 -0.230 0.000 1.259 3 E HN 0.135 nan 8.360 nan 0.000 0.434 4 M N 0.463 119.938 119.600 -0.208 0.000 1.783 4 M HA 0.257 4.737 4.480 -0.000 0.000 0.186 4 M C 0.758 176.913 176.300 -0.240 0.000 1.303 4 M CA 0.634 55.821 55.300 -0.187 0.000 0.833 4 M CB -0.064 32.468 32.600 -0.114 0.000 1.174 4 M HN 0.728 nan 8.290 nan 0.000 0.378 5 T N -3.487 110.964 114.554 -0.171 0.000 2.906 5 T HA 0.415 4.765 4.350 -0.000 0.000 0.295 5 T C -2.500 172.149 174.700 -0.084 0.000 1.075 5 T CA -1.871 60.136 62.100 -0.155 0.000 1.005 5 T CB 1.925 70.700 68.868 -0.155 0.000 1.136 5 T HN 0.235 nan 8.240 nan 0.000 0.498 6 P HA -0.170 nan 4.420 nan 0.000 0.214 6 P C 1.549 178.830 177.300 -0.032 0.000 1.164 6 P CA 1.445 64.529 63.100 -0.027 0.000 0.942 6 P CB 0.045 31.739 31.700 -0.010 0.000 0.791 7 R N -0.429 120.051 120.500 -0.033 0.000 2.120 7 R HA -0.167 4.172 4.340 -0.000 0.000 0.234 7 R C 2.310 178.586 176.300 -0.040 0.000 1.123 7 R CA 1.480 57.561 56.100 -0.032 0.000 0.975 7 R CB -0.388 29.895 30.300 -0.028 0.000 0.866 7 R HN 0.182 nan 8.270 nan 0.000 0.446 8 E N 0.253 120.420 120.200 -0.054 0.000 2.047 8 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 8 E C 1.809 178.376 176.600 -0.055 0.000 0.987 8 E CA 1.469 57.832 56.400 -0.060 0.000 0.799 8 E CB 0.004 29.654 29.700 -0.083 0.000 0.752 8 E HN 0.357 nan 8.360 nan 0.000 0.449 9 I N 0.063 120.600 120.570 -0.055 0.000 2.202 9 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 9 I C 2.289 178.381 176.117 -0.041 0.000 1.091 9 I CA 0.584 61.855 61.300 -0.049 0.000 1.368 9 I CB -0.349 37.624 38.000 -0.045 0.000 1.058 9 I HN 0.043 nan 8.210 nan 0.000 0.410 10 V N 0.779 120.672 119.914 -0.035 0.000 2.317 10 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 10 V C 2.597 178.670 176.094 -0.035 0.000 1.065 10 V CA 2.286 64.568 62.300 -0.030 0.000 1.049 10 V CB -0.873 30.936 31.823 -0.024 0.000 0.651 10 V HN 0.401 nan 8.190 nan 0.000 0.450 11 S N -0.400 115.277 115.700 -0.039 0.000 2.377 11 S HA -0.339 4.131 4.470 -0.000 0.000 0.224 11 S C 2.006 176.571 174.600 -0.058 0.000 1.042 11 S CA 2.024 60.196 58.200 -0.045 0.000 1.086 11 S CB -0.475 62.698 63.200 -0.044 0.000 0.995 11 S HN 0.714 nan 8.310 nan 0.000 0.428 12 E N 1.341 121.509 120.200 -0.053 0.000 2.108 12 E HA -0.191 4.159 4.350 -0.000 0.000 0.203 12 E C 1.898 178.484 176.600 -0.023 0.000 1.022 12 E CA 1.468 57.839 56.400 -0.048 0.000 0.823 12 E CB -0.583 29.097 29.700 -0.034 0.000 0.744 12 E HN 0.519 nan 8.360 nan 0.000 0.456 13 L N 0.460 121.672 121.223 -0.019 0.000 2.046 13 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 13 L C 2.111 178.975 176.870 -0.010 0.000 1.077 13 L CA 1.496 56.337 54.840 0.001 0.000 0.747 13 L CB -0.610 41.436 42.059 -0.022 0.000 0.896 13 L HN 0.178 nan 8.230 nan 0.000 0.432 14 D N -0.112 120.263 120.400 -0.042 0.000 2.271 14 D HA -0.219 4.420 4.640 -0.000 0.000 0.207 14 D C 2.179 178.412 176.300 -0.111 0.000 0.983 14 D CA 1.071 55.038 54.000 -0.055 0.000 0.878 14 D CB -0.052 40.717 40.800 -0.050 0.000 0.920 14 D HN 0.475 nan 8.370 nan 0.000 0.479 15 Q N -0.967 118.713 119.800 -0.201 0.000 2.297 15 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 15 Q C 0.978 176.604 176.000 -0.624 0.000 0.962 15 Q CA 0.988 56.501 55.803 -0.485 0.000 0.879 15 Q CB 0.174 28.457 28.738 -0.758 0.000 0.947 15 Q HN 0.518 nan 8.270 nan 0.000 0.462 16 H N -2.375 116.611 119.070 -0.141 0.000 3.205 16 H HA 0.216 4.772 4.556 -0.000 0.000 0.252 16 H C -0.599 174.699 175.328 -0.049 0.000 1.015 16 H CA -0.260 55.736 56.048 -0.087 0.000 1.192 16 H CB 0.998 30.706 29.762 -0.092 0.000 1.474 16 H HN -0.030 nan 8.280 nan 0.000 0.484 17 I N 1.600 122.207 120.570 0.061 0.000 2.493 17 I HA 0.175 4.345 4.170 -0.000 0.000 0.298 17 I C -0.595 175.535 176.117 0.022 0.000 0.998 17 I CA -0.806 60.516 61.300 0.037 0.000 1.137 17 I CB 1.698 39.710 38.000 0.019 0.000 1.310 17 I HN 0.034 nan 8.210 nan 0.000 0.445 18 I N 4.970 125.561 120.570 0.035 0.000 2.321 18 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 18 I C 0.924 177.059 176.117 0.029 0.000 0.998 18 I CA 0.173 61.492 61.300 0.032 0.000 1.227 18 I CB 0.069 38.100 38.000 0.052 0.000 1.368 18 I HN 0.841 nan 8.210 nan 0.000 0.466 19 G N 6.726 115.536 108.800 0.016 0.000 2.525 19 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 19 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 19 G C -0.335 174.572 174.900 0.011 0.000 1.238 19 G CA -0.413 44.695 45.100 0.012 0.000 0.926 19 G HN 0.581 nan 8.290 nan 0.000 0.574 20 Q N -2.141 117.667 119.800 0.012 0.000 2.443 20 Q HA -0.142 4.197 4.340 -0.000 0.000 0.362 20 Q C 1.319 177.324 176.000 0.008 0.000 1.423 20 Q CA 1.898 57.709 55.803 0.013 0.000 1.037 20 Q CB -1.992 26.758 28.738 0.019 0.000 1.208 20 Q HN 2.054 nan 8.270 nan 0.000 0.334 21 A N 1.129 123.952 122.820 0.006 0.000 1.850 21 A HA -0.105 4.215 4.320 -0.000 0.000 0.212 21 A C 1.550 179.136 177.584 0.004 0.000 1.208 21 A CA 1.146 53.185 52.037 0.002 0.000 0.609 21 A CB 0.012 19.013 19.000 0.001 0.000 0.860 21 A HN 0.503 nan 8.150 nan 0.000 0.448 22 D N 0.808 121.211 120.400 0.005 0.000 2.149 22 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 22 D C 2.167 178.474 176.300 0.011 0.000 1.001 22 D CA 1.743 55.748 54.000 0.007 0.000 0.849 22 D CB -0.497 40.307 40.800 0.006 0.000 0.939 22 D HN 0.430 nan 8.370 nan 0.000 0.449 23 A N 1.485 124.314 122.820 0.014 0.000 1.851 23 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 23 A C 2.156 179.748 177.584 0.013 0.000 1.195 23 A CA 2.016 54.065 52.037 0.021 0.000 0.622 23 A CB -0.606 18.410 19.000 0.026 0.000 0.831 23 A HN 0.151 nan 8.150 nan 0.000 0.444 24 K N -0.981 119.421 120.400 0.004 0.000 2.074 24 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 24 K C 2.384 178.982 176.600 -0.003 0.000 1.048 24 K CA 1.892 58.176 56.287 -0.006 0.000 0.926 24 K CB -0.188 32.306 32.500 -0.010 0.000 0.713 24 K HN 0.418 nan 8.250 nan 0.000 0.444 25 R N 0.181 120.681 120.500 0.001 0.000 2.073 25 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 25 R C 2.305 178.611 176.300 0.010 0.000 1.134 25 R CA 1.451 57.553 56.100 0.003 0.000 0.952 25 R CB -0.327 29.976 30.300 0.004 0.000 0.850 25 R HN 0.247 nan 8.270 nan 0.000 0.433 26 A N 0.354 123.184 122.820 0.016 0.000 1.873 26 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 26 A C 2.206 179.806 177.584 0.028 0.000 1.193 26 A CA 2.240 54.292 52.037 0.024 0.000 0.629 26 A CB -0.991 18.027 19.000 0.031 0.000 0.826 26 A HN 0.319 nan 8.150 nan 0.000 0.447 27 V N -2.705 117.223 119.914 0.024 0.000 2.970 27 V HA 0.108 4.228 4.120 -0.000 0.000 0.260 27 V C 2.388 178.488 176.094 0.011 0.000 1.100 27 V CA 1.504 63.817 62.300 0.021 0.000 1.122 27 V CB -1.439 30.389 31.823 0.008 0.000 0.721 27 V HN 0.555 nan 8.190 nan 0.000 0.483 28 A N 2.349 125.172 122.820 0.005 0.000 1.854 28 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 28 A C 2.199 179.791 177.584 0.013 0.000 1.192 28 A CA 1.726 53.762 52.037 -0.001 0.000 0.611 28 A CB -0.607 18.388 19.000 -0.009 0.000 0.832 28 A HN 0.722 nan 8.150 nan 0.000 0.442 29 I N -2.132 118.449 120.570 0.020 0.000 2.264 29 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 29 I C 2.378 178.521 176.117 0.042 0.000 1.111 29 I CA 1.639 62.958 61.300 0.032 0.000 1.382 29 I CB -0.640 37.378 38.000 0.030 0.000 1.060 29 I HN 0.205 nan 8.210 nan 0.000 0.418 30 A N 1.799 124.642 122.820 0.039 0.000 1.873 30 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 30 A C 2.284 179.896 177.584 0.046 0.000 1.186 30 A CA 1.813 53.877 52.037 0.046 0.000 0.616 30 A CB -0.910 18.120 19.000 0.048 0.000 0.823 30 A HN 0.517 nan 8.150 nan 0.000 0.442 31 L N -0.662 120.583 121.223 0.036 0.000 2.291 31 L HA 0.018 4.358 4.340 -0.000 0.000 0.214 31 L C 2.198 179.105 176.870 0.062 0.000 1.120 31 L CA 1.984 56.846 54.840 0.036 0.000 0.799 31 L CB -0.623 41.443 42.059 0.012 0.000 0.925 31 L HN 0.350 nan 8.230 nan 0.000 0.446 32 R N -0.008 120.531 120.500 0.067 0.000 2.073 32 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 32 R C 2.009 178.415 176.300 0.178 0.000 1.120 32 R CA 1.290 57.460 56.100 0.116 0.000 0.967 32 R CB -0.714 29.636 30.300 0.083 0.000 0.862 32 R HN 0.372 nan 8.270 nan 0.000 0.436 33 N N 0.594 119.361 118.700 0.112 0.000 2.334 33 N HA -0.185 4.555 4.740 -0.000 0.000 0.187 33 N C 1.531 177.080 175.510 0.064 0.000 1.016 33 N CA 0.921 54.022 53.050 0.085 0.000 0.879 33 N CB -0.153 38.364 38.487 0.050 0.000 0.965 33 N HN 0.153 nan 8.380 nan 0.000 0.438 34 R N -0.443 120.105 120.500 0.081 0.000 2.073 34 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 34 R C 2.010 178.351 176.300 0.069 0.000 1.134 34 R CA 1.363 57.492 56.100 0.048 0.000 0.952 34 R CB -0.553 29.782 30.300 0.057 0.000 0.850 34 R HN 0.387 nan 8.270 nan 0.000 0.433 35 W N 0.855 122.136 121.300 -0.032 0.000 2.436 35 W HA -0.040 4.620 4.660 -0.000 0.000 0.284 35 W C 1.521 178.024 176.519 -0.026 0.000 1.225 35 W CA 1.022 58.351 57.345 -0.027 0.000 1.271 35 W CB 0.025 29.473 29.460 -0.020 0.000 1.114 35 W HN -0.047 nan 8.180 nan 0.000 0.559 36 R N 0.528 120.979 120.500 -0.081 0.000 2.082 36 R HA -0.127 4.213 4.340 -0.000 0.000 0.228 36 R C 1.725 177.826 176.300 -0.333 0.000 1.140 36 R CA 1.474 57.376 56.100 -0.331 0.000 0.920 36 R CB -0.935 29.345 30.300 -0.033 0.000 0.828 36 R HN 0.090 nan 8.270 nan 0.000 0.430 37 R N 1.216 121.606 120.500 -0.183 0.000 2.893 37 R HA -0.067 4.273 4.340 -0.000 0.000 0.279 37 R C 0.523 176.694 176.300 -0.215 0.000 1.076 37 R CA 0.548 56.543 56.100 -0.175 0.000 1.203 37 R CB 0.257 30.470 30.300 -0.144 0.000 1.137 37 R HN 0.338 nan 8.270 nan 0.000 0.541 38 M N 0.306 119.797 119.600 -0.181 0.000 2.872 38 M HA -0.265 4.215 4.480 -0.000 0.000 0.200 38 M C -0.277 175.895 176.300 -0.213 0.000 0.582 38 M CA 1.775 56.979 55.300 -0.160 0.000 0.706 38 M CB -0.691 31.825 32.600 -0.140 0.000 2.560 38 M HN 0.903 nan 8.290 nan 0.000 0.476 39 Q N -0.671 118.974 119.800 -0.259 0.000 1.907 39 Q HA 0.458 4.798 4.340 -0.000 0.000 0.195 39 Q C -0.498 175.369 176.000 -0.221 0.000 0.742 39 Q CA -0.030 55.579 55.803 -0.324 0.000 0.877 39 Q CB 0.667 29.029 28.738 -0.627 0.000 1.216 39 Q HN 0.698 nan 8.270 nan 0.000 0.417 40 L N 0.856 121.978 121.223 -0.168 0.000 2.416 40 L HA 0.464 4.804 4.340 -0.000 0.000 0.263 40 L C 0.267 177.094 176.870 -0.071 0.000 1.065 40 L CA -1.051 53.722 54.840 -0.110 0.000 0.798 40 L CB 0.696 42.700 42.059 -0.091 0.000 1.267 40 L HN 0.043 nan 8.230 nan 0.000 0.467 41 Q N 0.471 120.242 119.800 -0.047 0.000 2.261 41 Q HA 0.035 4.375 4.340 -0.000 0.000 0.252 41 Q C 0.579 176.572 176.000 -0.012 0.000 0.915 41 Q CA -0.210 55.575 55.803 -0.029 0.000 0.915 41 Q CB 1.610 30.334 28.738 -0.024 0.000 1.204 41 Q HN 0.475 nan 8.270 nan 0.000 0.421 42 E N 3.367 123.563 120.200 -0.007 0.000 2.435 42 E HA -0.258 4.092 4.350 -0.000 0.000 0.242 42 E C -1.108 175.508 176.600 0.027 0.000 1.125 42 E CA 2.712 59.116 56.400 0.007 0.000 1.067 42 E CB -0.887 28.807 29.700 -0.011 0.000 0.903 42 E HN 0.527 nan 8.360 nan 0.000 0.466 43 P HA -0.128 nan 4.420 nan 0.000 0.213 43 P C 1.563 178.893 177.300 0.050 0.000 1.170 43 P CA 1.341 64.459 63.100 0.030 0.000 0.898 43 P CB -0.100 31.608 31.700 0.014 0.000 0.787 44 L N -1.375 119.866 121.223 0.030 0.000 2.131 44 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 44 L C 2.683 179.573 176.870 0.033 0.000 1.087 44 L CA 0.922 55.778 54.840 0.027 0.000 0.767 44 L CB -0.569 41.490 42.059 -0.001 0.000 0.917 44 L HN -0.127 nan 8.230 nan 0.000 0.441 45 R N -0.746 119.770 120.500 0.026 0.000 2.226 45 R HA -0.245 4.095 4.340 -0.000 0.000 0.246 45 R C 1.744 178.087 176.300 0.072 0.000 1.161 45 R CA 1.591 57.700 56.100 0.015 0.000 0.997 45 R CB -0.067 30.246 30.300 0.022 0.000 0.870 45 R HN 0.385 nan 8.270 nan 0.000 0.465 46 H N -1.352 117.739 119.070 0.034 0.000 2.885 46 H HA 0.182 4.738 4.556 -0.000 0.000 0.260 46 H C 1.302 176.725 175.328 0.159 0.000 0.985 46 H CA 0.083 56.214 56.048 0.139 0.000 1.210 46 H CB 0.753 30.581 29.762 0.110 0.000 1.466 46 H HN 0.076 nan 8.280 nan 0.000 0.493 47 E N 0.094 120.382 120.200 0.146 0.000 2.216 47 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 47 E C 0.204 176.849 176.600 0.075 0.000 0.988 47 E CA 0.221 56.677 56.400 0.094 0.000 0.834 47 E CB 0.175 29.914 29.700 0.065 0.000 0.772 47 E HN 0.112 nan 8.360 nan 0.000 0.479 48 V N 2.383 122.337 119.914 0.066 0.000 2.530 48 V HA 0.168 4.288 4.120 -0.000 0.000 0.282 48 V C -0.056 176.104 176.094 0.110 0.000 1.048 48 V CA 0.017 62.349 62.300 0.052 0.000 0.997 48 V CB 1.207 33.034 31.823 0.008 0.000 0.987 48 V HN 0.236 nan 8.190 nan 0.000 0.477 49 T N 4.781 119.395 114.554 0.100 0.000 2.912 49 T HA 0.690 5.040 4.350 -0.000 0.000 0.288 49 T C -2.741 172.024 174.700 0.108 0.000 1.030 49 T CA -2.047 60.141 62.100 0.146 0.000 1.020 49 T CB 1.479 70.397 68.868 0.083 0.000 1.056 49 T HN 0.558 nan 8.240 nan 0.000 0.480 50 P HA 0.114 nan 4.420 nan 0.000 0.266 50 P C -0.266 177.089 177.300 0.091 0.000 1.186 50 P CA -0.231 62.932 63.100 0.106 0.000 0.767 50 P CB 0.305 32.084 31.700 0.133 0.000 0.820 51 K N 2.347 122.794 120.400 0.077 0.000 2.805 51 K HA 0.196 4.516 4.320 -0.000 0.000 0.227 51 K C -0.266 176.382 176.600 0.080 0.000 1.207 51 K CA -0.552 55.776 56.287 0.067 0.000 1.153 51 K CB -0.613 31.917 32.500 0.051 0.000 1.688 51 K HN 0.380 nan 8.250 nan 0.000 0.467 52 N N 1.519 120.285 118.700 0.110 0.000 2.024 52 N HA -0.168 4.572 4.740 -0.000 0.000 0.282 52 N C 0.213 175.787 175.510 0.107 0.000 1.234 52 N CA 0.923 54.056 53.050 0.138 0.000 0.817 52 N CB 0.489 39.077 38.487 0.169 0.000 1.051 52 N HN 0.308 nan 8.380 nan 0.000 0.478 53 I N 1.364 122.008 120.570 0.125 0.000 2.460 53 I HA 0.279 4.449 4.170 -0.000 0.000 0.298 53 I C -0.065 176.119 176.117 0.112 0.000 0.989 53 I CA -0.979 60.384 61.300 0.104 0.000 1.173 53 I CB 1.591 39.658 38.000 0.112 0.000 1.338 53 I HN 0.249 nan 8.210 nan 0.000 0.456 54 L N 7.138 128.405 121.223 0.073 0.000 2.345 54 L HA 0.547 4.887 4.340 -0.000 0.000 0.274 54 L C -0.847 176.057 176.870 0.057 0.000 0.999 54 L CA -0.231 54.648 54.840 0.066 0.000 0.849 54 L CB 1.011 43.074 42.059 0.007 0.000 1.220 54 L HN 0.517 nan 8.230 nan 0.000 0.422 55 M N 5.666 125.335 119.600 0.114 0.000 2.209 55 M HA 0.420 4.900 4.480 -0.000 0.000 0.355 55 M C -0.928 175.437 176.300 0.108 0.000 1.171 55 M CA -0.400 54.964 55.300 0.107 0.000 1.069 55 M CB 1.449 34.148 32.600 0.166 0.000 1.622 55 M HN 0.403 nan 8.290 nan 0.000 0.459 56 I N 2.127 122.727 120.570 0.051 0.000 2.377 56 I HA 0.828 4.998 4.170 -0.000 0.000 0.293 56 I C 0.487 176.658 176.117 0.091 0.000 0.987 56 I CA 0.032 61.370 61.300 0.064 0.000 1.185 56 I CB 1.838 39.788 38.000 -0.082 0.000 1.341 56 I HN 0.838 nan 8.210 nan 0.000 0.455 57 G N 5.468 114.348 108.800 0.134 0.000 2.488 57 G HA2 0.618 4.578 3.960 -0.000 0.000 0.301 57 G HA3 0.618 4.578 3.960 -0.000 0.000 0.301 57 G C -3.344 171.611 174.900 0.092 0.000 1.339 57 G CA -0.786 44.370 45.100 0.094 0.000 0.803 57 G HN 0.283 nan 8.290 nan 0.000 0.482 58 P HA 0.415 nan 4.420 nan 0.000 0.293 58 P C -0.207 177.123 177.300 0.051 0.000 1.304 58 P CA -0.196 62.931 63.100 0.045 0.000 0.767 58 P CB 0.618 32.330 31.700 0.020 0.000 1.247 59 T N 0.117 114.694 114.554 0.038 0.000 2.851 59 T HA 0.403 4.753 4.350 -0.000 0.000 0.298 59 T C 0.684 175.413 174.700 0.048 0.000 0.977 59 T CA 0.450 62.575 62.100 0.042 0.000 1.126 59 T CB -0.438 68.447 68.868 0.027 0.000 0.916 59 T HN 0.817 nan 8.240 nan 0.000 0.529 60 G N 2.090 110.923 108.800 0.056 0.000 2.352 60 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.283 60 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.283 60 G C 0.455 175.396 174.900 0.068 0.000 0.946 60 G CA 0.258 45.390 45.100 0.053 0.000 1.317 60 G HN 1.281 nan 8.290 nan 0.000 0.478 61 V N -1.609 118.346 119.914 0.069 0.000 3.330 61 V HA 0.739 4.859 4.120 -0.000 0.000 0.309 61 V C 1.563 177.692 176.094 0.059 0.000 1.481 61 V CA 0.827 63.169 62.300 0.071 0.000 1.068 61 V CB 0.074 31.930 31.823 0.055 0.000 0.935 61 V HN 2.140 nan 8.190 nan 0.000 0.453 62 G N 0.793 109.623 108.800 0.050 0.000 2.545 62 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.195 62 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.195 62 G C 0.901 175.806 174.900 0.008 0.000 1.009 62 G CA 0.182 45.297 45.100 0.025 0.000 0.703 62 G HN 0.331 nan 8.290 nan 0.000 0.479 63 K N 0.200 120.634 120.400 0.057 0.000 2.090 63 K HA -0.232 4.088 4.320 -0.000 0.000 0.218 63 K C 2.342 178.903 176.600 -0.066 0.000 1.055 63 K CA 2.306 58.652 56.287 0.099 0.000 0.941 63 K CB -0.601 32.050 32.500 0.252 0.000 0.722 63 K HN 0.425 nan 8.250 nan 0.000 0.458 64 T N 0.993 115.481 114.554 -0.110 0.000 2.851 64 T HA -0.064 4.286 4.350 -0.000 0.000 0.262 64 T C 1.721 176.212 174.700 -0.348 0.000 1.043 64 T CA 0.744 62.589 62.100 -0.425 0.000 1.140 64 T CB -0.026 68.768 68.868 -0.123 0.000 0.872 64 T HN 0.196 nan 8.240 nan 0.000 0.446 65 E N 1.185 121.274 120.200 -0.185 0.000 2.021 65 E HA -0.106 4.244 4.350 -0.000 0.000 0.200 65 E C 2.271 178.736 176.600 -0.224 0.000 1.015 65 E CA 1.066 57.360 56.400 -0.177 0.000 0.824 65 E CB -0.587 29.059 29.700 -0.090 0.000 0.762 65 E HN 0.466 nan 8.360 nan 0.000 0.454 66 I N 1.138 121.611 120.570 -0.161 0.000 2.147 66 I HA -0.382 3.788 4.170 -0.000 0.000 0.245 66 I C 2.497 178.474 176.117 -0.233 0.000 1.059 66 I CA 1.731 62.943 61.300 -0.148 0.000 1.320 66 I CB -0.405 37.545 38.000 -0.084 0.000 1.021 66 I HN 0.074 nan 8.210 nan 0.000 0.415 67 A N 0.098 122.719 122.820 -0.332 0.000 1.872 67 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 67 A C 2.431 179.600 177.584 -0.690 0.000 1.187 67 A CA 1.514 53.308 52.037 -0.405 0.000 0.614 67 A CB -0.579 18.117 19.000 -0.505 0.000 0.826 67 A HN 0.315 nan 8.150 nan 0.000 0.442 68 R N -0.800 119.234 120.500 -0.776 0.000 2.083 68 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 68 R C 2.445 178.335 176.300 -0.684 0.000 1.137 68 R CA 1.372 56.865 56.100 -1.013 0.000 0.951 68 R CB -0.164 29.829 30.300 -0.511 0.000 0.851 68 R HN 0.342 nan 8.270 nan 0.000 0.434 69 R N 0.550 120.780 120.500 -0.450 0.000 2.073 69 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 69 R C 2.316 178.445 176.300 -0.285 0.000 1.134 69 R CA 0.989 56.882 56.100 -0.346 0.000 0.952 69 R CB -1.155 28.976 30.300 -0.283 0.000 0.850 69 R HN 0.231 nan 8.270 nan 0.000 0.433 70 L N 1.097 122.162 121.223 -0.262 0.000 1.978 70 L HA -0.249 4.091 4.340 -0.000 0.000 0.218 70 L C 2.352 179.107 176.870 -0.191 0.000 1.075 70 L CA 2.498 57.229 54.840 -0.181 0.000 0.767 70 L CB -0.942 41.031 42.059 -0.144 0.000 0.890 70 L HN 0.234 nan 8.230 nan 0.000 0.434 71 A N -0.835 121.811 122.820 -0.289 0.000 1.903 71 A HA -0.349 3.971 4.320 -0.000 0.000 0.219 71 A C 2.370 179.850 177.584 -0.172 0.000 1.191 71 A CA 2.474 54.374 52.037 -0.228 0.000 0.638 71 A CB -0.814 17.937 19.000 -0.415 0.000 0.823 71 A HN 0.497 nan 8.150 nan 0.000 0.451 72 K N 0.056 120.317 120.400 -0.232 0.000 2.032 72 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 72 K C 1.748 178.280 176.600 -0.115 0.000 1.048 72 K CA 1.847 58.035 56.287 -0.164 0.000 0.927 72 K CB -0.703 31.673 32.500 -0.207 0.000 0.712 72 K HN 0.570 nan 8.250 nan 0.000 0.441 73 L N -2.017 119.133 121.223 -0.121 0.000 2.465 73 L HA 0.251 4.591 4.340 -0.000 0.000 0.224 73 L C 1.624 178.458 176.870 -0.060 0.000 1.145 73 L CA 1.685 56.478 54.840 -0.080 0.000 0.834 73 L CB -0.482 41.532 42.059 -0.074 0.000 0.944 73 L HN 0.064 nan 8.230 nan 0.000 0.451 74 A N -0.151 122.632 122.820 -0.062 0.000 2.390 74 A HA 0.186 4.506 4.320 -0.000 0.000 0.232 74 A C 0.946 178.514 177.584 -0.025 0.000 1.233 74 A CA 0.233 52.247 52.037 -0.037 0.000 0.907 74 A CB -0.702 18.280 19.000 -0.030 0.000 0.967 74 A HN 0.580 nan 8.150 nan 0.000 0.512 75 N N -1.053 117.627 118.700 -0.034 0.000 2.688 75 N HA -0.149 4.591 4.740 -0.000 0.000 0.258 75 N C -0.335 175.172 175.510 -0.005 0.000 1.016 75 N CA 0.816 53.854 53.050 -0.020 0.000 0.747 75 N CB -1.292 37.187 38.487 -0.013 0.000 0.895 75 N HN 0.835 nan 8.380 nan 0.000 0.543 76 A N 0.988 123.808 122.820 -0.000 0.000 2.380 76 A HA 0.778 5.098 4.320 -0.000 0.000 0.315 76 A C -2.606 175.013 177.584 0.059 0.000 1.101 76 A CA -1.552 50.499 52.037 0.024 0.000 0.771 76 A CB 1.282 20.297 19.000 0.024 0.000 1.287 76 A HN 0.248 nan 8.150 nan 0.000 0.436 77 P HA 0.296 nan 4.420 nan 0.000 0.266 77 P C -1.149 176.234 177.300 0.139 0.000 1.215 77 P CA 0.616 63.759 63.100 0.071 0.000 0.763 77 P CB -0.026 31.692 31.700 0.031 0.000 0.806 78 F N 5.662 125.602 119.950 -0.016 0.000 2.563 78 F HA 0.757 5.284 4.527 -0.000 0.000 0.316 78 F C -1.266 174.543 175.800 0.015 0.000 1.076 78 F CA -1.260 56.734 58.000 -0.010 0.000 0.921 78 F CB 1.357 40.344 39.000 -0.022 0.000 1.209 78 F HN 0.153 nan 8.300 nan 0.000 0.462 79 I N 4.593 124.590 120.570 -0.956 0.000 2.743 79 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 79 I C -1.969 173.693 176.117 -0.759 0.000 1.343 79 I CA -0.532 60.374 61.300 -0.657 0.000 1.038 79 I CB 1.954 39.810 38.000 -0.240 0.000 1.311 79 I HN 0.677 nan 8.210 nan 0.000 0.426 80 K N 6.965 127.125 120.400 -0.401 0.000 2.259 80 K HA 0.907 5.227 4.320 -0.000 0.000 0.252 80 K C -1.697 174.904 176.600 0.002 0.000 0.936 80 K CA -0.636 55.604 56.287 -0.078 0.000 0.810 80 K CB 1.952 34.556 32.500 0.173 0.000 1.143 80 K HN 0.653 nan 8.250 nan 0.000 0.427 81 V N -0.308 119.626 119.914 0.033 0.000 2.932 81 V HA 0.441 4.561 4.120 -0.000 0.000 0.307 81 V C -1.019 175.095 176.094 0.033 0.000 1.147 81 V CA -1.063 61.268 62.300 0.051 0.000 0.951 81 V CB 1.596 33.509 31.823 0.151 0.000 1.031 81 V HN 0.909 nan 8.190 nan 0.000 0.426 82 E N 2.461 122.663 120.200 0.004 0.000 2.360 82 E HA 0.629 4.979 4.350 -0.000 0.000 0.269 82 E C 1.165 177.799 176.600 0.056 0.000 1.022 82 E CA 0.601 56.993 56.400 -0.012 0.000 0.887 82 E CB 1.796 31.467 29.700 -0.048 0.000 0.990 82 E HN 1.020 nan 8.360 nan 0.000 0.426 83 A N 2.868 125.716 122.820 0.048 0.000 1.933 83 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 83 A C 1.938 179.628 177.584 0.177 0.000 1.175 83 A CA 1.928 54.039 52.037 0.123 0.000 0.628 83 A CB -0.816 18.192 19.000 0.012 0.000 0.814 83 A HN 0.756 nan 8.150 nan 0.000 0.444 84 T N -1.998 112.585 114.554 0.049 0.000 3.113 84 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 84 T C 1.581 176.252 174.700 -0.048 0.000 1.143 84 T CA 1.169 63.276 62.100 0.011 0.000 1.090 84 T CB -0.209 68.641 68.868 -0.031 0.000 0.922 84 T HN 0.546 nan 8.240 nan 0.000 0.521 85 K N 0.720 121.026 120.400 -0.157 0.000 2.281 85 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 85 K C 0.151 176.411 176.600 -0.567 0.000 1.046 85 K CA 0.983 56.999 56.287 -0.452 0.000 0.938 85 K CB -0.225 31.813 32.500 -0.770 0.000 0.737 85 K HN 0.511 nan 8.250 nan 0.000 0.458 86 F N 0.523 120.454 119.950 -0.033 0.000 2.750 86 F HA 0.201 4.728 4.527 -0.000 0.000 0.297 86 F C 0.492 176.274 175.800 -0.031 0.000 1.138 86 F CA -0.579 57.403 58.000 -0.030 0.000 1.346 86 F CB 0.177 39.158 39.000 -0.031 0.000 0.965 86 F HN -0.238 nan 8.300 nan 0.000 0.514 96 V N 3.679 123.629 119.914 0.061 0.000 2.392 96 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 96 V C 1.188 177.223 176.094 -0.097 0.000 1.059 96 V CA 2.426 64.547 62.300 -0.298 0.000 1.051 96 V CB -0.165 31.362 31.823 -0.494 0.000 0.658 96 V HN 0.721 nan 8.190 nan 0.000 0.455 97 D N 0.007 120.390 120.400 -0.029 0.000 2.271 97 D HA -0.153 4.487 4.640 -0.000 0.000 0.207 97 D C 2.354 178.681 176.300 0.044 0.000 0.983 97 D CA 1.556 55.557 54.000 0.001 0.000 0.878 97 D CB -0.263 40.542 40.800 0.007 0.000 0.920 97 D HN 0.666 nan 8.370 nan 0.000 0.479 98 S N 0.737 116.491 115.700 0.089 0.000 2.380 98 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 98 S C 2.206 176.866 174.600 0.101 0.000 1.043 98 S CA 0.823 59.086 58.200 0.105 0.000 1.038 98 S CB -0.788 62.502 63.200 0.151 0.000 0.872 98 S HN 0.312 nan 8.310 nan 0.000 0.456 99 I N 1.645 122.291 120.570 0.126 0.000 2.091 99 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 99 I C 2.326 178.485 176.117 0.069 0.000 1.046 99 I CA 1.737 63.101 61.300 0.107 0.000 1.306 99 I CB -0.562 37.497 38.000 0.099 0.000 1.018 99 I HN 0.324 nan 8.210 nan 0.000 0.404 100 I N 0.168 120.778 120.570 0.066 0.000 2.454 100 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 100 I C 2.540 178.688 176.117 0.053 0.000 1.156 100 I CA 1.368 62.702 61.300 0.057 0.000 1.433 100 I CB -1.487 36.550 38.000 0.062 0.000 1.082 100 I HN 0.290 nan 8.210 nan 0.000 0.432 101 R N 1.090 121.623 120.500 0.055 0.000 2.064 101 R HA -0.155 4.185 4.340 -0.000 0.000 0.228 101 R C 1.982 178.319 176.300 0.061 0.000 1.144 101 R CA 1.741 57.874 56.100 0.055 0.000 0.932 101 R CB -0.080 30.247 30.300 0.044 0.000 0.833 101 R HN 0.203 nan 8.270 nan 0.000 0.429 102 D N 0.659 121.090 120.400 0.053 0.000 2.158 102 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 102 D C 1.794 178.117 176.300 0.038 0.000 0.995 102 D CA 0.903 54.929 54.000 0.045 0.000 0.846 102 D CB -0.245 40.576 40.800 0.035 0.000 0.941 102 D HN 0.135 nan 8.370 nan 0.000 0.456 103 L N 0.828 122.068 121.223 0.028 0.000 1.970 103 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 103 L C 2.218 179.106 176.870 0.031 0.000 1.071 103 L CA 1.913 56.759 54.840 0.011 0.000 0.751 103 L CB -1.117 40.938 42.059 -0.005 0.000 0.889 103 L HN -0.040 nan 8.230 nan 0.000 0.432 104 T N -0.782 113.804 114.554 0.053 0.000 2.759 104 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 104 T C 1.537 176.294 174.700 0.095 0.000 1.042 104 T CA 1.561 63.706 62.100 0.074 0.000 1.140 104 T CB -0.450 68.491 68.868 0.122 0.000 0.864 104 T HN 0.382 nan 8.240 nan 0.000 0.455 105 D N 0.367 120.846 120.400 0.133 0.000 2.144 105 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 105 D C 2.330 178.673 176.300 0.073 0.000 0.984 105 D CA 0.916 55.011 54.000 0.160 0.000 0.834 105 D CB -0.294 40.580 40.800 0.123 0.000 0.955 105 D HN 0.269 nan 8.370 nan 0.000 0.465 106 S N -0.768 114.959 115.700 0.046 0.000 2.355 106 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 106 S C 2.069 176.675 174.600 0.009 0.000 1.031 106 S CA 1.341 59.560 58.200 0.031 0.000 0.993 106 S CB -0.359 62.862 63.200 0.035 0.000 0.859 106 S HN 0.271 nan 8.310 nan 0.000 0.453 107 A N 2.378 125.196 122.820 -0.002 0.000 1.903 107 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 107 A C 2.279 179.826 177.584 -0.062 0.000 1.191 107 A CA 2.043 54.065 52.037 -0.025 0.000 0.638 107 A CB -0.805 18.177 19.000 -0.030 0.000 0.823 107 A HN 0.534 nan 8.150 nan 0.000 0.451 108 M N -0.490 119.037 119.600 -0.122 0.000 2.082 108 M HA -0.185 4.295 4.480 -0.000 0.000 0.258 108 M C 2.138 178.395 176.300 -0.071 0.000 1.071 108 M CA 2.343 57.540 55.300 -0.173 0.000 1.103 108 M CB -1.169 31.238 32.600 -0.323 0.000 1.307 108 M HN 0.600 nan 8.290 nan 0.000 0.409 109 K N -0.144 120.239 120.400 -0.028 0.000 2.211 109 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 109 K C 1.870 178.466 176.600 -0.007 0.000 1.047 109 K CA 1.069 57.353 56.287 -0.005 0.000 0.935 109 K CB -0.129 32.379 32.500 0.013 0.000 0.728 109 K HN 0.184 nan 8.250 nan 0.000 0.452 110 L N 0.006 121.223 121.223 -0.010 0.000 2.162 110 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 110 L C 1.798 178.661 176.870 -0.012 0.000 1.086 110 L CA 1.072 55.908 54.840 -0.006 0.000 0.778 110 L CB -0.077 41.983 42.059 0.002 0.000 0.928 110 L HN -0.048 nan 8.230 nan 0.000 0.446 111 V N 0.148 120.048 119.914 -0.024 0.000 2.255 111 V HA -0.196 3.923 4.120 -0.000 0.000 0.243 111 V C 2.725 178.807 176.094 -0.020 0.000 1.038 111 V CA 1.908 64.194 62.300 -0.024 0.000 1.008 111 V CB -0.587 31.213 31.823 -0.038 0.000 0.645 111 V HN 0.519 nan 8.190 nan 0.000 0.449 112 R N -0.003 120.481 120.500 -0.026 0.000 2.170 112 R HA -0.254 4.086 4.340 -0.000 0.000 0.242 112 R C 2.315 178.611 176.300 -0.008 0.000 1.145 112 R CA 2.016 58.106 56.100 -0.016 0.000 0.984 112 R CB -0.318 29.971 30.300 -0.017 0.000 0.869 112 R HN 0.667 nan 8.270 nan 0.000 0.455 113 Q N 0.599 120.394 119.800 -0.007 0.000 2.084 113 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 113 Q C 1.599 177.598 176.000 -0.002 0.000 0.978 113 Q CA 1.974 57.776 55.803 -0.002 0.000 0.844 113 Q CB 0.044 28.782 28.738 -0.001 0.000 0.898 113 Q HN 0.681 nan 8.270 nan 0.000 0.426 114 Q N -0.909 118.889 119.800 -0.003 0.000 2.280 114 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 114 Q C 0.507 176.506 176.000 -0.002 0.000 0.890 114 Q CA 0.353 56.154 55.803 -0.002 0.000 0.947 114 Q CB 0.505 29.242 28.738 -0.002 0.000 1.081 114 Q HN 0.107 nan 8.270 nan 0.000 0.502 115 E N 1.088 121.286 120.200 -0.003 0.000 2.465 115 E HA 0.096 4.446 4.350 -0.000 0.000 0.195 115 E C 0.874 177.474 176.600 -0.000 0.000 1.028 115 E CA 0.025 56.424 56.400 -0.002 0.000 0.899 115 E CB 0.330 30.026 29.700 -0.005 0.000 1.032 115 E HN 0.627 nan 8.360 nan 0.000 0.468 116 I N -3.987 116.583 120.570 0.000 0.000 4.035 116 I HA 0.476 4.646 4.170 -0.000 0.000 0.321 116 I C 1.698 177.816 176.117 0.002 0.000 1.289 116 I CA 0.462 61.763 61.300 0.002 0.000 1.236 116 I CB 0.344 38.345 38.000 0.003 0.000 1.076 116 I HN 0.006 nan 8.210 nan 0.000 0.418 117 A N 1.515 124.336 122.820 0.002 0.000 1.943 117 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 117 A C 2.366 179.951 177.584 0.002 0.000 1.181 117 A CA 1.225 53.263 52.037 0.002 0.000 0.653 117 A CB -0.443 18.558 19.000 0.002 0.000 0.833 117 A HN 0.407 nan 8.150 nan 0.000 0.451 118 K N -0.150 120.251 120.400 0.002 0.000 2.057 118 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 118 K C 0.310 176.912 176.600 0.002 0.000 1.049 118 K CA 1.603 57.892 56.287 0.002 0.000 0.931 118 K CB -0.194 32.307 32.500 0.002 0.000 0.714 118 K HN 0.329 nan 8.250 nan 0.000 0.440 119 N N 0.722 119.424 118.700 0.002 0.000 2.466 119 N HA 0.016 4.756 4.740 -0.000 0.000 0.251 119 N C 0.562 176.074 175.510 0.003 0.000 1.164 119 N CA -0.037 53.015 53.050 0.003 0.000 0.888 119 N CB 0.603 39.092 38.487 0.003 0.000 1.177 119 N HN 0.203 nan 8.380 nan 0.000 0.498 120 R N 0.036 120.537 120.500 0.003 0.000 2.254 120 R HA 0.349 4.689 4.340 -0.000 0.000 0.193 120 R C 1.606 177.908 176.300 0.003 0.000 0.929 120 R CA 0.860 56.962 56.100 0.003 0.000 1.038 120 R CB -0.437 29.865 30.300 0.003 0.000 1.009 120 R HN 0.048 nan 8.270 nan 0.000 0.512 121 A N 1.164 123.985 122.820 0.003 0.000 1.883 121 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 121 A C 1.083 178.669 177.584 0.003 0.000 1.339 121 A CA 1.886 53.925 52.037 0.003 0.000 0.692 121 A CB -0.376 18.626 19.000 0.003 0.000 0.845 121 A HN 0.425 nan 8.150 nan 0.000 0.467 236 N N 1.278 119.982 118.700 0.008 0.000 3.251 236 N HA -0.068 4.672 4.740 -0.000 0.000 0.258 236 N C -2.352 173.165 175.510 0.011 0.000 1.076 236 N CA 0.142 53.198 53.050 0.009 0.000 0.671 236 N CB -0.700 37.791 38.487 0.008 0.000 1.089 236 N HN 0.229 nan 8.380 nan 0.000 0.583 237 P HA -0.202 nan 4.420 nan 0.000 0.219 237 P C 0.818 178.132 177.300 0.024 0.000 1.151 237 P CA 1.139 64.251 63.100 0.021 0.000 0.850 237 P CB 0.173 31.889 31.700 0.027 0.000 0.784 238 E N -1.010 119.203 120.200 0.021 0.000 2.472 238 E HA -0.161 4.189 4.350 -0.000 0.000 0.200 238 E C 1.730 178.341 176.600 0.019 0.000 1.046 238 E CA 0.699 57.113 56.400 0.022 0.000 0.871 238 E CB -0.031 29.680 29.700 0.018 0.000 0.806 238 E HN 0.548 nan 8.360 nan 0.000 0.533 239 E N -0.219 119.989 120.200 0.014 0.000 2.207 239 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 239 E C 1.968 178.569 176.600 0.003 0.000 0.914 239 E CA -0.196 56.210 56.400 0.009 0.000 0.914 239 E CB -0.014 29.690 29.700 0.006 0.000 0.893 239 E HN 0.023 nan 8.360 nan 0.000 0.479 240 L N 2.451 123.674 121.223 -0.001 0.000 1.978 240 L HA -0.305 4.035 4.340 -0.000 0.000 0.235 240 L C 2.150 179.002 176.870 -0.030 0.000 1.094 240 L CA 2.439 57.270 54.840 -0.016 0.000 0.814 240 L CB -0.641 41.409 42.059 -0.014 0.000 0.911 240 L HN 0.079 nan 8.230 nan 0.000 0.442 241 K N -1.206 119.180 120.400 -0.024 0.000 2.049 241 K HA -0.344 3.976 4.320 -0.000 0.000 0.219 241 K C 2.092 178.686 176.600 -0.010 0.000 1.056 241 K CA 2.124 58.393 56.287 -0.030 0.000 0.946 241 K CB -0.519 32.025 32.500 0.074 0.000 0.723 241 K HN 0.402 nan 8.250 nan 0.000 0.453 242 Q N 1.316 121.123 119.800 0.012 0.000 2.376 242 Q HA -0.187 4.153 4.340 -0.000 0.000 0.211 242 Q C 1.686 177.690 176.000 0.006 0.000 0.986 242 Q CA 1.709 57.522 55.803 0.016 0.000 0.886 242 Q CB -0.003 28.745 28.738 0.016 0.000 0.927 242 Q HN 0.286 nan 8.270 nan 0.000 0.457 243 K N -1.559 118.836 120.400 -0.008 0.000 2.121 243 K HA 0.118 4.438 4.320 -0.000 0.000 0.203 243 K C 1.921 178.509 176.600 -0.020 0.000 1.041 243 K CA 0.758 57.039 56.287 -0.010 0.000 0.969 243 K CB -0.293 32.199 32.500 -0.013 0.000 0.799 243 K HN 0.165 nan 8.250 nan 0.000 0.456 244 A N 1.637 124.426 122.820 -0.051 0.000 1.986 244 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 244 A C 2.047 179.610 177.584 -0.036 0.000 1.171 244 A CA 1.498 53.495 52.037 -0.068 0.000 0.640 244 A CB -0.736 18.169 19.000 -0.158 0.000 0.811 244 A HN 0.386 nan 8.150 nan 0.000 0.451 245 I N -0.540 120.018 120.570 -0.019 0.000 2.286 245 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 245 I C 1.898 178.030 176.117 0.025 0.000 1.115 245 I CA 1.474 62.784 61.300 0.017 0.000 1.392 245 I CB -0.376 37.646 38.000 0.036 0.000 1.065 245 I HN 0.263 nan 8.210 nan 0.000 0.418 246 D N 0.884 121.296 120.400 0.021 0.000 2.117 246 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 246 D C 2.230 178.545 176.300 0.025 0.000 0.982 246 D CA 1.366 55.385 54.000 0.030 0.000 0.828 246 D CB -0.079 40.736 40.800 0.025 0.000 0.967 246 D HN 0.298 nan 8.370 nan 0.000 0.464 247 A N 0.777 123.604 122.820 0.011 0.000 1.842 247 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 247 A C 2.580 180.172 177.584 0.013 0.000 1.206 247 A CA 2.049 54.091 52.037 0.008 0.000 0.630 247 A CB -1.100 17.898 19.000 -0.004 0.000 0.839 247 A HN 0.134 nan 8.150 nan 0.000 0.447 248 V N 0.146 120.066 119.914 0.011 0.000 2.231 248 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 248 V C 2.497 178.602 176.094 0.020 0.000 1.054 248 V CA 2.565 64.871 62.300 0.011 0.000 1.015 248 V CB -1.032 30.800 31.823 0.016 0.000 0.638 248 V HN 0.669 nan 8.190 nan 0.000 0.444 249 E N -0.790 119.433 120.200 0.038 0.000 2.130 249 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 249 E C 2.367 179.014 176.600 0.079 0.000 0.998 249 E CA 1.343 57.781 56.400 0.064 0.000 0.806 249 E CB -0.095 29.655 29.700 0.083 0.000 0.738 249 E HN 0.581 nan 8.360 nan 0.000 0.459 250 Q N 0.071 119.901 119.800 0.051 0.000 2.061 250 Q HA 0.014 4.354 4.340 -0.000 0.000 0.195 250 Q C 0.658 176.665 176.000 0.012 0.000 0.967 250 Q CA 0.854 56.674 55.803 0.028 0.000 0.829 250 Q CB 0.156 28.905 28.738 0.019 0.000 0.900 250 Q HN 0.303 nan 8.270 nan 0.000 0.450 251 N N 0.571 119.279 118.700 0.012 0.000 2.757 251 N HA 0.305 5.045 4.740 -0.000 0.000 0.296 251 N C -0.408 175.105 175.510 0.005 0.000 1.874 251 N CA -0.021 53.035 53.050 0.009 0.000 0.885 251 N CB 1.126 39.621 38.487 0.015 0.000 1.242 251 N HN -0.025 nan 8.380 nan 0.000 0.488 252 G N 0.671 109.461 108.800 -0.018 0.000 2.367 252 G HA2 0.593 4.553 3.960 -0.000 0.000 0.314 252 G HA3 0.593 4.553 3.960 -0.000 0.000 0.314 252 G C -0.256 174.603 174.900 -0.069 0.000 1.130 252 G CA -0.421 44.657 45.100 -0.037 0.000 0.864 252 G HN 0.247 nan 8.290 nan 0.000 0.486 253 I N 1.620 122.192 120.570 0.004 0.000 2.465 253 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 253 I C -0.490 175.611 176.117 -0.026 0.000 1.014 253 I CA -1.195 60.132 61.300 0.044 0.000 1.093 253 I CB 1.284 39.446 38.000 0.269 0.000 1.267 253 I HN 0.058 nan 8.210 nan 0.000 0.431 254 V N 6.364 126.182 119.914 -0.160 0.000 2.448 254 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 254 V C -0.834 175.333 176.094 0.121 0.000 1.025 254 V CA -0.594 61.623 62.300 -0.138 0.000 0.859 254 V CB 2.204 33.901 31.823 -0.210 0.000 0.988 254 V HN 0.521 nan 8.190 nan 0.000 0.431 255 F N 6.421 126.307 119.950 -0.107 0.000 2.332 255 F HA 0.587 5.114 4.527 -0.000 0.000 0.368 255 F C -0.017 175.820 175.800 0.061 0.000 1.110 255 F CA -1.007 57.026 58.000 0.055 0.000 1.087 255 F CB 0.821 39.904 39.000 0.139 0.000 1.235 255 F HN 0.357 nan 8.300 nan 0.000 0.470 256 I N 5.696 126.077 120.570 -0.315 0.000 2.269 256 I HA 0.095 4.265 4.170 -0.000 0.000 0.293 256 I C 0.048 175.873 176.117 -0.487 0.000 1.106 256 I CA -0.335 60.809 61.300 -0.260 0.000 1.248 256 I CB 0.086 38.032 38.000 -0.090 0.000 1.444 256 I HN 0.466 nan 8.210 nan 0.000 0.497 257 D N 5.258 125.384 120.400 -0.457 0.000 2.357 257 D HA 0.021 4.661 4.640 -0.000 0.000 0.242 257 D C 0.486 176.685 176.300 -0.170 0.000 1.153 257 D CA 0.170 53.953 54.000 -0.361 0.000 0.918 257 D CB 0.686 41.397 40.800 -0.148 0.000 1.181 257 D HN 0.444 nan 8.370 nan 0.000 0.435 258 E N 0.680 120.808 120.200 -0.120 0.000 2.162 258 E HA -0.268 4.082 4.350 -0.000 0.000 0.209 258 E C 0.995 177.509 176.600 -0.144 0.000 1.328 258 E CA -0.097 56.235 56.400 -0.113 0.000 0.712 258 E CB -0.960 28.689 29.700 -0.085 0.000 1.107 258 E HN 0.464 nan 8.360 nan 0.000 0.347 259 I N 0.763 121.253 120.570 -0.134 0.000 2.756 259 I HA -0.213 3.957 4.170 -0.000 0.000 0.262 259 I C 2.005 177.986 176.117 -0.226 0.000 1.225 259 I CA 1.383 62.615 61.300 -0.113 0.000 1.472 259 I CB 0.020 38.000 38.000 -0.034 0.000 1.094 259 I HN 0.277 nan 8.210 nan 0.000 0.454 260 D N 0.478 120.588 120.400 -0.484 0.000 2.310 260 D HA -0.217 4.423 4.640 -0.000 0.000 0.212 260 D C 1.608 177.640 176.300 -0.447 0.000 0.965 260 D CA 0.787 54.238 54.000 -0.916 0.000 0.879 260 D CB -0.276 39.503 40.800 -1.702 0.000 0.921 260 D HN 0.284 nan 8.370 nan 0.000 0.510 261 K N 0.950 121.186 120.400 -0.273 0.000 2.116 261 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 261 K C 2.085 178.616 176.600 -0.116 0.000 1.052 261 K CA 0.374 56.561 56.287 -0.167 0.000 0.952 261 K CB -0.181 32.248 32.500 -0.117 0.000 0.729 261 K HN 0.467 nan 8.250 nan 0.000 0.446 262 I N -1.137 119.374 120.570 -0.098 0.000 3.699 262 I HA 0.085 4.255 4.170 -0.000 0.000 0.306 262 I C 0.621 176.703 176.117 -0.058 0.000 1.320 262 I CA -0.470 60.795 61.300 -0.058 0.000 1.220 262 I CB -0.482 37.498 38.000 -0.032 0.000 1.075 262 I HN -0.149 nan 8.210 nan 0.000 0.437 263 C N 2.115 121.366 119.300 -0.081 0.000 2.464 263 C HA 0.518 4.978 4.460 -0.000 0.000 0.398 263 C C 0.475 175.443 174.990 -0.037 0.000 1.451 263 C CA -0.577 58.410 59.018 -0.051 0.000 1.986 263 C CB 1.269 28.964 27.740 -0.075 0.000 2.004 263 C HN 0.567 nan 8.230 nan 0.000 0.530 264 K N 1.662 122.052 120.400 -0.017 0.000 2.166 264 K HA 0.730 5.050 4.320 -0.000 0.000 0.245 264 K C -1.109 175.484 176.600 -0.013 0.000 0.967 264 K CA -0.299 55.979 56.287 -0.015 0.000 0.863 264 K CB 1.329 33.825 32.500 -0.007 0.000 1.107 264 K HN 0.958 nan 8.250 nan 0.000 0.436 271 A N -0.386 122.429 122.820 -0.009 0.000 3.721 271 A HA -0.233 4.087 4.320 -0.000 0.000 0.270 271 A C 1.543 179.121 177.584 -0.011 0.000 1.036 271 A CA 2.492 54.524 52.037 -0.009 0.000 1.102 271 A CB -1.685 17.309 19.000 -0.010 0.000 1.100 271 A HN 1.204 nan 8.150 nan 0.000 0.887 272 D N -0.075 120.318 120.400 -0.011 0.000 2.277 272 D HA 0.024 4.664 4.640 -0.000 0.000 0.209 272 D C 1.843 178.136 176.300 -0.012 0.000 0.970 272 D CA 1.676 55.668 54.000 -0.013 0.000 0.874 272 D CB -0.092 40.701 40.800 -0.013 0.000 0.982 272 D HN 0.955 nan 8.370 nan 0.000 0.504 273 V N -0.831 119.077 119.914 -0.010 0.000 3.305 273 V HA -0.004 4.116 4.120 -0.000 0.000 0.269 273 V C 2.084 178.172 176.094 -0.009 0.000 1.157 273 V CA 1.058 63.352 62.300 -0.010 0.000 1.157 273 V CB -0.450 31.367 31.823 -0.009 0.000 0.772 273 V HN -0.022 nan 8.190 nan 0.000 0.498 274 S N 0.528 116.223 115.700 -0.008 0.000 2.387 274 S HA 0.017 4.487 4.470 -0.000 0.000 0.226 274 S C 2.086 176.684 174.600 -0.002 0.000 1.026 274 S CA 1.444 59.641 58.200 -0.004 0.000 0.972 274 S CB -0.172 63.025 63.200 -0.004 0.000 0.814 274 S HN 0.668 nan 8.310 nan 0.000 0.477 275 R N 1.157 121.652 120.500 -0.008 0.000 2.055 275 R HA 0.123 4.463 4.340 -0.000 0.000 0.221 275 R C 2.130 178.421 176.300 -0.015 0.000 1.154 275 R CA 0.795 56.889 56.100 -0.010 0.000 0.975 275 R CB -0.298 29.991 30.300 -0.019 0.000 0.869 275 R HN 0.368 nan 8.270 nan 0.000 0.437 276 E N 0.532 120.721 120.200 -0.017 0.000 2.526 276 E HA -0.133 4.217 4.350 -0.000 0.000 0.205 276 E C 1.263 177.849 176.600 -0.023 0.000 1.104 276 E CA 0.733 57.121 56.400 -0.020 0.000 0.899 276 E CB -0.006 29.684 29.700 -0.016 0.000 0.838 276 E HN 0.455 nan 8.360 nan 0.000 0.564 277 G N -0.447 108.341 108.800 -0.020 0.000 2.576 277 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.210 277 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.210 277 G C 1.489 176.369 174.900 -0.033 0.000 1.143 277 G CA 0.350 45.436 45.100 -0.023 0.000 0.819 277 G HN 0.220 nan 8.290 nan 0.000 0.534 278 V N 1.124 121.023 119.914 -0.025 0.000 2.392 278 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 278 V C 2.785 178.826 176.094 -0.089 0.000 1.059 278 V CA 2.157 64.430 62.300 -0.044 0.000 1.051 278 V CB -0.887 30.937 31.823 0.001 0.000 0.658 278 V HN 0.384 nan 8.190 nan 0.000 0.455 279 Q N -0.013 119.746 119.800 -0.069 0.000 2.002 279 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 279 Q C 2.575 178.519 176.000 -0.093 0.000 0.988 279 Q CA 1.645 57.399 55.803 -0.081 0.000 0.843 279 Q CB -0.341 28.364 28.738 -0.054 0.000 0.908 279 Q HN 0.538 nan 8.270 nan 0.000 0.420 280 R N 0.866 121.323 120.500 -0.072 0.000 2.159 280 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 280 R C 1.553 177.799 176.300 -0.090 0.000 1.131 280 R CA 1.161 57.218 56.100 -0.071 0.000 0.982 280 R CB -0.366 29.903 30.300 -0.051 0.000 0.868 280 R HN 0.454 nan 8.270 nan 0.000 0.453 281 D N 0.611 120.948 120.400 -0.104 0.000 2.149 281 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 281 D C 2.030 178.221 176.300 -0.181 0.000 0.972 281 D CA 0.795 54.717 54.000 -0.130 0.000 0.835 281 D CB 0.079 40.797 40.800 -0.136 0.000 0.966 281 D HN 0.196 nan 8.370 nan 0.000 0.476 282 L N 0.686 121.783 121.223 -0.211 0.000 2.217 282 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 282 L C 2.482 179.208 176.870 -0.241 0.000 1.107 282 L CA 0.101 54.786 54.840 -0.259 0.000 0.783 282 L CB -0.221 41.674 42.059 -0.273 0.000 0.919 282 L HN 0.023 nan 8.230 nan 0.000 0.442 283 L N 0.208 121.320 121.223 -0.184 0.000 1.957 283 L HA -0.264 4.076 4.340 -0.000 0.000 0.228 283 L C -0.100 176.675 176.870 -0.160 0.000 1.086 283 L CA 2.092 56.834 54.840 -0.164 0.000 0.796 283 L CB -1.951 40.041 42.059 -0.112 0.000 0.900 283 L HN 0.181 nan 8.230 nan 0.000 0.439 284 P HA -0.257 nan 4.420 nan 0.000 0.222 284 P C 1.515 178.758 177.300 -0.096 0.000 1.155 284 P CA 1.651 64.695 63.100 -0.092 0.000 0.890 284 P CB 0.011 31.665 31.700 -0.077 0.000 0.790 285 L N -1.379 119.761 121.223 -0.139 0.000 1.950 285 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 285 L C 2.564 179.315 176.870 -0.199 0.000 1.079 285 L CA 1.616 56.388 54.840 -0.115 0.000 0.754 285 L CB -1.594 40.368 42.059 -0.160 0.000 0.889 285 L HN -0.190 nan 8.230 nan 0.000 0.433 286 V N -0.322 119.266 119.914 -0.543 0.000 2.250 286 V HA -0.389 3.731 4.120 -0.000 0.000 0.253 286 V C 2.491 178.472 176.094 -0.189 0.000 1.065 286 V CA 2.135 64.072 62.300 -0.605 0.000 1.039 286 V CB -0.505 30.971 31.823 -0.579 0.000 0.647 286 V HN 0.521 nan 8.190 nan 0.000 0.446 287 E N -0.521 119.589 120.200 -0.151 0.000 2.333 287 E HA 0.089 4.439 4.350 -0.000 0.000 0.198 287 E C 0.960 177.527 176.600 -0.056 0.000 1.007 287 E CA 0.528 56.878 56.400 -0.084 0.000 0.845 287 E CB -0.061 29.591 29.700 -0.080 0.000 0.766 287 E HN 0.723 nan 8.360 nan 0.000 0.507 288 G N 0.884 109.658 108.800 -0.044 0.000 3.251 288 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.680 288 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.680 288 G C -0.251 174.629 174.900 -0.033 0.000 1.129 288 G CA 0.046 45.124 45.100 -0.036 0.000 0.994 288 G HN 0.287 nan 8.290 nan 0.000 0.450 289 S N 0.130 115.821 115.700 -0.016 0.000 2.880 289 S HA 0.925 5.395 4.470 -0.000 0.000 0.308 289 S C -0.288 174.314 174.600 0.003 0.000 1.195 289 S CA -0.055 58.138 58.200 -0.012 0.000 0.866 289 S CB 2.237 65.426 63.200 -0.019 0.000 1.254 289 S HN 1.291 nan 8.310 nan 0.000 0.571 290 T N 1.172 115.729 114.554 0.005 0.000 2.863 290 T HA 0.752 5.102 4.350 -0.000 0.000 0.285 290 T C -0.701 174.007 174.700 0.015 0.000 1.009 290 T CA -0.503 61.606 62.100 0.015 0.000 0.989 290 T CB 1.311 70.188 68.868 0.015 0.000 1.004 290 T HN 1.528 nan 8.240 nan 0.000 0.455 291 V N 0.214 120.142 119.914 0.023 0.000 2.709 291 V HA 0.839 4.959 4.120 -0.000 0.000 0.308 291 V C -0.119 175.990 176.094 0.025 0.000 1.062 291 V CA -0.791 61.521 62.300 0.020 0.000 0.901 291 V CB 1.979 33.816 31.823 0.023 0.000 1.003 291 V HN 0.847 nan 8.190 nan 0.000 0.425 292 S N 3.832 119.542 115.700 0.018 0.000 2.505 292 S HA 0.650 5.120 4.470 -0.000 0.000 0.276 292 S C 0.250 174.860 174.600 0.016 0.000 1.274 292 S CA 0.383 58.594 58.200 0.017 0.000 1.053 292 S CB 0.081 63.286 63.200 0.008 0.000 0.919 292 S HN 1.607 nan 8.310 nan 0.000 0.490 293 T N 1.333 115.901 114.554 0.022 0.000 2.924 293 T HA 0.440 4.790 4.350 -0.000 0.000 0.291 293 T C 0.713 175.390 174.700 -0.039 0.000 1.045 293 T CA -1.060 61.048 62.100 0.013 0.000 1.015 293 T CB 1.292 70.203 68.868 0.072 0.000 1.103 293 T HN 0.686 nan 8.240 nan 0.000 0.496 294 K N -0.049 120.263 120.400 -0.147 0.000 2.633 294 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 294 K C 0.414 176.800 176.600 -0.356 0.000 1.033 294 K CA 0.813 56.949 56.287 -0.252 0.000 0.980 294 K CB -0.328 31.982 32.500 -0.317 0.000 0.800 294 K HN 0.645 nan 8.250 nan 0.000 0.493 295 H N -0.453 118.625 119.070 0.013 0.000 2.986 295 H HA 0.269 4.825 4.556 -0.000 0.000 0.267 295 H C 0.927 176.263 175.328 0.014 0.000 1.072 295 H CA 0.613 56.669 56.048 0.013 0.000 1.202 295 H CB 1.535 31.305 29.762 0.014 0.000 1.535 295 H HN 0.477 nan 8.280 nan 0.000 0.522 296 G N 0.710 109.568 108.800 0.098 0.000 2.302 296 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.276 296 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.276 296 G C -1.210 173.723 174.900 0.055 0.000 1.316 296 G CA -0.862 44.278 45.100 0.066 0.000 0.988 296 G HN -0.054 nan 8.290 nan 0.000 0.479 297 M N 1.374 121.002 119.600 0.047 0.000 2.157 297 M HA 0.576 5.056 4.480 -0.000 0.000 0.354 297 M C 0.511 176.839 176.300 0.048 0.000 1.170 297 M CA -0.824 54.500 55.300 0.041 0.000 1.060 297 M CB 0.382 33.001 32.600 0.031 0.000 1.615 297 M HN 1.278 nan 8.290 nan 0.000 0.460 298 V N 1.584 121.527 119.914 0.048 0.000 2.815 298 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 298 V C -0.518 175.604 176.094 0.045 0.000 1.064 298 V CA -0.973 61.358 62.300 0.051 0.000 0.952 298 V CB 2.281 34.137 31.823 0.054 0.000 1.020 298 V HN 0.803 nan 8.190 nan 0.000 0.439 299 K N 2.229 122.658 120.400 0.048 0.000 2.339 299 K HA 0.357 4.677 4.320 -0.000 0.000 0.264 299 K C 0.865 177.484 176.600 0.032 0.000 0.986 299 K CA 0.119 56.427 56.287 0.036 0.000 0.866 299 K CB 1.732 34.253 32.500 0.035 0.000 1.103 299 K HN 0.950 nan 8.250 nan 0.000 0.441 300 T N -1.442 113.140 114.554 0.046 0.000 3.098 300 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 300 T C 0.937 175.677 174.700 0.067 0.000 1.145 300 T CA 1.039 63.198 62.100 0.099 0.000 1.092 300 T CB -0.212 68.763 68.868 0.178 0.000 0.908 300 T HN 0.443 nan 8.240 nan 0.000 0.526 301 D N 1.214 121.585 120.400 -0.049 0.000 2.200 301 D HA -0.197 4.443 4.640 -0.000 0.000 0.192 301 D C 1.685 177.804 176.300 -0.303 0.000 1.008 301 D CA 1.529 55.396 54.000 -0.222 0.000 0.872 301 D CB -0.112 40.449 40.800 -0.398 0.000 0.923 301 D HN 0.545 nan 8.370 nan 0.000 0.447 302 H N -1.085 117.983 119.070 -0.005 0.000 2.755 302 H HA 0.175 4.731 4.556 -0.000 0.000 0.273 302 H C 0.351 175.665 175.328 -0.024 0.000 1.055 302 H CA -0.356 55.677 56.048 -0.026 0.000 1.191 302 H CB 0.358 30.076 29.762 -0.074 0.000 1.536 302 H HN 0.087 nan 8.280 nan 0.000 0.529 303 I N 2.147 122.747 120.570 0.050 0.000 2.815 303 I HA -0.154 4.016 4.170 -0.000 0.000 0.291 303 I C 0.714 176.700 176.117 -0.218 0.000 1.209 303 I CA -0.153 61.054 61.300 -0.156 0.000 1.431 303 I CB 0.191 37.966 38.000 -0.375 0.000 1.351 303 I HN 0.019 nan 8.210 nan 0.000 0.585 304 L N 7.690 128.767 121.223 -0.243 0.000 2.264 304 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 304 L C -0.975 175.758 176.870 -0.228 0.000 1.044 304 L CA 0.228 55.003 54.840 -0.108 0.000 0.807 304 L CB 0.284 42.339 42.059 -0.006 0.000 1.192 304 L HN 0.202 nan 8.230 nan 0.000 0.425 305 F N 5.886 125.883 119.950 0.079 0.000 2.436 305 F HA 0.576 5.103 4.527 -0.000 0.000 0.340 305 F C 0.074 175.941 175.800 0.110 0.000 1.113 305 F CA -0.374 57.675 58.000 0.082 0.000 1.022 305 F CB 1.365 40.387 39.000 0.037 0.000 1.128 305 F HN 0.272 nan 8.300 nan 0.000 0.466 306 I N 3.135 123.903 120.570 0.331 0.000 2.439 306 I HA 0.525 4.695 4.170 -0.000 0.000 0.285 306 I C -0.543 175.712 176.117 0.229 0.000 1.021 306 I CA -0.643 60.844 61.300 0.311 0.000 1.091 306 I CB 1.573 39.829 38.000 0.427 0.000 1.242 306 I HN 0.672 nan 8.210 nan 0.000 0.439 307 A N 4.717 127.616 122.820 0.130 0.000 2.312 307 A HA 0.835 5.155 4.320 -0.000 0.000 0.326 307 A C -0.095 177.510 177.584 0.035 0.000 1.172 307 A CA -0.373 51.667 52.037 0.005 0.000 0.821 307 A CB 1.266 20.294 19.000 0.047 0.000 1.166 307 A HN 0.692 nan 8.150 nan 0.000 0.493 308 S N 0.815 116.467 115.700 -0.079 0.000 2.634 308 S HA 0.953 5.423 4.470 -0.000 0.000 0.296 308 S C -0.269 174.408 174.600 0.129 0.000 1.104 308 S CA -0.058 58.188 58.200 0.077 0.000 0.920 308 S CB 1.877 65.136 63.200 0.098 0.000 1.111 308 S HN 2.416 nan 8.310 nan 0.000 0.493 309 G N -0.523 108.420 108.800 0.239 0.000 2.402 309 G HA2 0.600 4.560 3.960 -0.000 0.000 0.301 309 G HA3 0.600 4.560 3.960 -0.000 0.000 0.301 309 G C 0.164 175.286 174.900 0.371 0.000 1.615 309 G CA -0.071 45.148 45.100 0.198 0.000 0.889 309 G HN 1.233 nan 8.290 nan 0.000 0.647 310 A N 0.872 123.785 122.820 0.154 0.000 1.898 310 A HA 0.512 4.832 4.320 -0.000 0.000 0.214 310 A C 1.169 178.931 177.584 0.297 0.000 1.183 310 A CA 1.381 53.519 52.037 0.169 0.000 0.622 310 A CB -0.655 18.378 19.000 0.054 0.000 0.824 310 A HN 1.693 nan 8.150 nan 0.000 0.444 311 F N -0.520 119.431 119.950 0.002 0.000 2.891 311 F HA -0.278 4.249 4.527 -0.000 0.000 0.272 311 F C 1.378 177.177 175.800 -0.001 0.000 1.004 311 F CA 0.953 58.953 58.000 -0.001 0.000 0.938 311 F CB -1.891 37.110 39.000 0.001 0.000 0.939 311 F HN 0.597 nan 8.300 nan 0.000 0.833 312 Q N -1.230 118.626 119.800 0.094 0.000 2.402 312 Q HA 0.107 4.447 4.340 -0.000 0.000 0.206 312 Q C 1.676 177.706 176.000 0.050 0.000 0.919 312 Q CA 1.210 57.053 55.803 0.068 0.000 0.923 312 Q CB 0.114 28.872 28.738 0.033 0.000 1.048 312 Q HN 0.580 nan 8.270 nan 0.000 0.515 313 V N -2.256 117.678 119.914 0.034 0.000 2.806 313 V HA 0.444 4.564 4.120 -0.000 0.000 0.239 313 V C 0.995 177.117 176.094 0.047 0.000 1.113 313 V CA 0.161 62.475 62.300 0.023 0.000 1.137 313 V CB -0.184 31.634 31.823 -0.009 0.000 0.865 313 V HN 0.229 nan 8.190 nan 0.000 0.482 314 A N 0.888 123.745 122.820 0.062 0.000 2.306 314 A HA 0.809 5.129 4.320 -0.000 0.000 0.330 314 A C -0.019 177.749 177.584 0.308 0.000 1.146 314 A CA -0.692 51.418 52.037 0.122 0.000 0.827 314 A CB 0.808 19.844 19.000 0.060 0.000 1.178 314 A HN 0.524 nan 8.150 nan 0.000 0.490 315 R N 1.464 122.102 120.500 0.230 0.000 2.532 315 R HA 0.414 4.754 4.340 -0.000 0.000 0.272 315 R C -2.071 174.349 176.300 0.201 0.000 1.032 315 R CA -1.589 54.613 56.100 0.170 0.000 1.089 315 R CB 0.468 30.803 30.300 0.059 0.000 1.098 315 R HN 0.396 nan 8.270 nan 0.000 0.526 316 P HA -0.101 nan 4.420 nan 0.000 0.223 316 P C 0.224 177.538 177.300 0.023 0.000 1.151 316 P CA 0.981 64.019 63.100 -0.103 0.000 0.787 316 P CB 0.262 31.681 31.700 -0.467 0.000 0.788 317 S N -1.893 113.806 115.700 -0.002 0.000 2.803 317 S HA -0.028 4.442 4.470 -0.000 0.000 0.226 317 S C 0.998 175.619 174.600 0.034 0.000 0.962 317 S CA 0.584 58.788 58.200 0.007 0.000 0.968 317 S CB -0.780 62.417 63.200 -0.006 0.000 0.786 317 S HN 0.042 nan 8.310 nan 0.000 0.527 318 D N 0.647 121.091 120.400 0.073 0.000 2.407 318 D HA 0.344 4.984 4.640 -0.000 0.000 0.208 318 D C 0.445 176.780 176.300 0.058 0.000 1.083 318 D CA -0.065 53.975 54.000 0.067 0.000 0.844 318 D CB 0.155 41.007 40.800 0.087 0.000 0.967 318 D HN 0.382 nan 8.370 nan 0.000 0.506 319 L N 0.989 122.255 121.223 0.072 0.000 2.475 319 L HA 0.259 4.599 4.340 -0.000 0.000 0.250 319 L C 0.989 177.869 176.870 0.017 0.000 1.224 319 L CA -0.794 54.074 54.840 0.047 0.000 0.821 319 L CB 0.263 42.357 42.059 0.059 0.000 1.141 319 L HN -0.033 nan 8.230 nan 0.000 0.494 320 I N -2.377 118.193 120.570 -0.000 0.000 2.529 320 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 320 I C -1.918 174.191 176.117 -0.013 0.000 1.082 320 I CA -1.681 59.613 61.300 -0.010 0.000 1.406 320 I CB 0.312 38.299 38.000 -0.022 0.000 1.405 320 I HN 0.355 nan 8.210 nan 0.000 0.548 321 P HA -0.226 nan 4.420 nan 0.000 0.217 321 P C 1.180 178.468 177.300 -0.020 0.000 1.162 321 P CA 1.748 64.840 63.100 -0.014 0.000 0.901 321 P CB 0.171 31.864 31.700 -0.013 0.000 0.793 322 E N -1.097 119.088 120.200 -0.026 0.000 2.108 322 E HA -0.217 4.133 4.350 -0.000 0.000 0.203 322 E C 1.841 178.416 176.600 -0.042 0.000 1.022 322 E CA 1.248 57.627 56.400 -0.034 0.000 0.823 322 E CB -1.214 28.462 29.700 -0.041 0.000 0.744 322 E HN 0.157 nan 8.360 nan 0.000 0.456 323 L N 0.274 121.470 121.223 -0.044 0.000 2.209 323 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 323 L C 2.200 179.051 176.870 -0.031 0.000 1.094 323 L CA 1.485 56.294 54.840 -0.051 0.000 0.790 323 L CB -0.366 41.659 42.059 -0.055 0.000 0.932 323 L HN 0.120 nan 8.230 nan 0.000 0.447 324 Q N -0.842 118.947 119.800 -0.019 0.000 2.364 324 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 324 Q C 1.554 177.545 176.000 -0.015 0.000 0.977 324 Q CA 1.433 57.229 55.803 -0.012 0.000 0.885 324 Q CB -0.180 28.554 28.738 -0.008 0.000 0.941 324 Q HN 0.564 nan 8.270 nan 0.000 0.464 325 G N -0.850 107.940 108.800 -0.018 0.000 3.159 325 G HA2 0.039 3.999 3.960 -0.000 0.000 0.232 325 G HA3 0.039 3.999 3.960 -0.000 0.000 0.232 325 G C 1.046 175.939 174.900 -0.013 0.000 1.116 325 G CA -0.358 44.733 45.100 -0.014 0.000 0.767 325 G HN 0.062 nan 8.290 nan 0.000 0.547 326 R N 0.122 120.610 120.500 -0.021 0.000 2.393 326 R HA 0.309 4.649 4.340 -0.000 0.000 0.244 326 R C -0.001 176.298 176.300 -0.002 0.000 0.920 326 R CA -0.012 56.077 56.100 -0.019 0.000 1.076 326 R CB 0.231 30.500 30.300 -0.052 0.000 1.119 326 R HN 0.281 nan 8.270 nan 0.000 0.524 327 L N 1.457 122.680 121.223 -0.000 0.000 2.637 327 L HA 0.276 4.616 4.340 -0.000 0.000 0.241 327 L C -1.867 175.008 176.870 0.008 0.000 1.398 327 L CA -1.530 53.318 54.840 0.014 0.000 0.895 327 L CB 1.406 43.470 42.059 0.008 0.000 1.183 327 L HN -0.188 nan 8.230 nan 0.000 0.497 328 P HA -0.151 nan 4.420 nan 0.000 0.211 328 P C 0.741 178.045 177.300 0.007 0.000 1.179 328 P CA 1.084 64.190 63.100 0.010 0.000 0.910 328 P CB 0.322 32.034 31.700 0.020 0.000 0.785 329 I N 1.062 121.643 120.570 0.019 0.000 2.576 329 I HA -0.002 4.168 4.170 -0.000 0.000 0.288 329 I C 0.505 176.627 176.117 0.007 0.000 1.126 329 I CA 0.034 61.344 61.300 0.017 0.000 1.362 329 I CB -0.145 37.875 38.000 0.033 0.000 1.419 329 I HN -0.081 nan 8.210 nan 0.000 0.533 330 R N 6.058 126.551 120.500 -0.012 0.000 2.255 330 R HA 0.533 4.873 4.340 -0.000 0.000 0.326 330 R C -0.683 175.605 176.300 -0.020 0.000 0.986 330 R CA -0.728 55.352 56.100 -0.033 0.000 0.847 330 R CB 1.820 32.080 30.300 -0.067 0.000 1.111 330 R HN 0.393 nan 8.270 nan 0.000 0.452 331 V N 1.752 121.661 119.914 -0.008 0.000 2.656 331 V HA 0.406 4.526 4.120 -0.000 0.000 0.307 331 V C -0.553 175.542 176.094 0.002 0.000 1.051 331 V CA -0.719 61.583 62.300 0.003 0.000 0.893 331 V CB 2.166 34.002 31.823 0.022 0.000 0.999 331 V HN 0.818 nan 8.190 nan 0.000 0.426 332 E N 4.243 124.443 120.200 -0.001 0.000 2.191 332 E HA 0.637 4.987 4.350 -0.000 0.000 0.274 332 E C -1.671 174.940 176.600 0.017 0.000 0.948 332 E CA -0.741 55.660 56.400 0.002 0.000 0.802 332 E CB 1.778 31.473 29.700 -0.010 0.000 1.137 332 E HN 0.662 nan 8.360 nan 0.000 0.397 333 L N 2.271 123.511 121.223 0.029 0.000 2.334 333 L HA 0.403 4.743 4.340 -0.000 0.000 0.273 333 L C 0.268 177.151 176.870 0.023 0.000 1.013 333 L CA -0.536 54.322 54.840 0.030 0.000 0.816 333 L CB 1.891 43.978 42.059 0.046 0.000 1.278 333 L HN 0.623 nan 8.230 nan 0.000 0.431 334 T N -0.766 113.796 114.554 0.013 0.000 2.902 334 T HA 0.799 5.149 4.350 -0.000 0.000 0.280 334 T C 0.242 174.935 174.700 -0.011 0.000 0.992 334 T CA -0.691 61.409 62.100 -0.000 0.000 1.015 334 T CB 1.306 70.169 68.868 -0.008 0.000 1.044 334 T HN 0.739 nan 8.240 nan 0.000 0.520 335 A N 1.472 124.272 122.820 -0.032 0.000 2.425 335 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 335 A C -0.035 177.485 177.584 -0.107 0.000 1.077 335 A CA -0.564 51.431 52.037 -0.069 0.000 0.781 335 A CB -0.336 18.605 19.000 -0.099 0.000 1.020 335 A HN 0.727 nan 8.150 nan 0.000 0.494 336 L N 1.570 122.700 121.223 -0.154 0.000 2.305 336 L HA 0.393 4.732 4.340 -0.000 0.000 0.281 336 L C 0.949 177.501 176.870 -0.529 0.000 1.085 336 L CA 0.718 55.418 54.840 -0.232 0.000 0.813 336 L CB 1.217 43.247 42.059 -0.049 0.000 1.157 336 L HN 0.816 nan 8.230 nan 0.000 0.436 337 S N 2.653 118.126 115.700 -0.379 0.000 2.693 337 S HA 0.618 5.088 4.470 -0.000 0.000 0.276 337 S C 1.362 175.805 174.600 -0.261 0.000 1.192 337 S CA -0.008 58.056 58.200 -0.226 0.000 0.994 337 S CB 1.324 64.516 63.200 -0.013 0.000 1.012 337 S HN 0.770 nan 8.310 nan 0.000 0.550 338 A N 2.873 125.845 122.820 0.254 0.000 1.859 338 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 338 A C 2.465 180.083 177.584 0.056 0.000 1.198 338 A CA 2.478 54.620 52.037 0.174 0.000 0.629 338 A CB -1.857 17.101 19.000 -0.070 0.000 0.830 338 A HN 1.402 nan 8.150 nan 0.000 0.446 339 A N -0.144 122.690 122.820 0.024 0.000 1.892 339 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 339 A C 1.826 179.431 177.584 0.036 0.000 1.188 339 A CA 2.053 54.105 52.037 0.024 0.000 0.631 339 A CB -0.796 18.210 19.000 0.009 0.000 0.822 339 A HN 0.591 nan 8.150 nan 0.000 0.447 340 D N -0.807 119.591 120.400 -0.003 0.000 2.104 340 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 340 D C 1.737 178.132 176.300 0.158 0.000 0.994 340 D CA 1.219 55.234 54.000 0.026 0.000 0.830 340 D CB -0.441 40.334 40.800 -0.042 0.000 0.959 340 D HN 0.389 nan 8.370 nan 0.000 0.452 341 F N 1.896 121.884 119.950 0.063 0.000 2.120 341 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 341 F C 2.420 178.234 175.800 0.024 0.000 1.095 341 F CA 0.673 58.702 58.000 0.048 0.000 1.249 341 F CB -1.100 37.946 39.000 0.076 0.000 0.995 341 F HN 0.050 nan 8.300 nan 0.000 0.480 342 E N -0.335 120.004 120.200 0.231 0.000 2.187 342 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 342 E C 2.244 178.890 176.600 0.077 0.000 1.004 342 E CA 1.491 57.962 56.400 0.118 0.000 0.813 342 E CB -0.140 29.610 29.700 0.082 0.000 0.736 342 E HN 0.484 nan 8.360 nan 0.000 0.468 343 R N 0.024 120.578 120.500 0.089 0.000 2.105 343 R HA 0.046 4.386 4.340 -0.000 0.000 0.214 343 R C 2.405 178.736 176.300 0.052 0.000 1.091 343 R CA 0.618 56.753 56.100 0.058 0.000 1.007 343 R CB -0.084 30.247 30.300 0.051 0.000 0.912 343 R HN 0.156 nan 8.270 nan 0.000 0.450 344 I N 1.098 121.719 120.570 0.086 0.000 2.567 344 I HA -0.184 3.986 4.170 -0.000 0.000 0.257 344 I C 2.058 178.180 176.117 0.007 0.000 1.184 344 I CA 0.971 62.309 61.300 0.065 0.000 1.451 344 I CB -0.900 37.167 38.000 0.113 0.000 1.089 344 I HN 0.120 nan 8.210 nan 0.000 0.441 345 L N 1.365 122.589 121.223 0.001 0.000 2.141 345 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 345 L C 2.267 179.083 176.870 -0.090 0.000 1.094 345 L CA 2.484 57.281 54.840 -0.071 0.000 0.763 345 L CB -0.833 41.189 42.059 -0.061 0.000 0.908 345 L HN 0.570 nan 8.230 nan 0.000 0.437 346 T N -7.246 107.283 114.554 -0.043 0.000 3.010 346 T HA 0.102 4.452 4.350 -0.000 0.000 0.253 346 T C 1.397 176.092 174.700 -0.008 0.000 0.939 346 T CA 0.080 62.159 62.100 -0.034 0.000 0.910 346 T CB -0.032 68.824 68.868 -0.021 0.000 1.226 346 T HN 0.241 nan 8.240 nan 0.000 0.508 347 E N 2.144 122.346 120.200 0.004 0.000 2.015 347 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 347 E C -1.624 174.990 176.600 0.023 0.000 0.991 347 E CA 0.219 56.627 56.400 0.013 0.000 0.802 347 E CB -1.636 28.071 29.700 0.012 0.000 0.759 347 E HN 0.415 nan 8.360 nan 0.000 0.447 348 P HA -0.130 nan 4.420 nan 0.000 0.261 348 P C -0.729 176.606 177.300 0.059 0.000 1.158 348 P CA 0.819 63.922 63.100 0.004 0.000 0.758 348 P CB 0.071 31.783 31.700 0.021 0.000 0.763 349 H N 2.834 121.802 119.070 -0.171 0.000 3.125 349 H HA 0.108 4.664 4.556 -0.000 0.000 0.310 349 H C 1.091 176.402 175.328 -0.029 0.000 0.980 349 H CA 0.362 56.337 56.048 -0.121 0.000 1.422 349 H CB 0.087 29.733 29.762 -0.193 0.000 1.432 349 H HN 0.690 nan 8.280 nan 0.000 0.577 350 A N 3.077 125.929 122.820 0.054 0.000 2.876 350 A HA -0.221 4.099 4.320 -0.000 0.000 0.287 350 A C 1.068 178.653 177.584 0.002 0.000 1.455 350 A CA 0.512 52.563 52.037 0.024 0.000 0.744 350 A CB -2.058 16.973 19.000 0.052 0.000 1.041 350 A HN 0.803 nan 8.150 nan 0.000 0.500 351 S N -0.921 114.770 115.700 -0.015 0.000 2.612 351 S HA 0.540 5.010 4.470 -0.000 0.000 0.253 351 S C 1.440 175.974 174.600 -0.110 0.000 1.346 351 S CA -0.010 58.160 58.200 -0.051 0.000 0.976 351 S CB 0.500 63.669 63.200 -0.051 0.000 0.949 351 S HN 0.798 nan 8.310 nan 0.000 0.584 352 L N 0.879 121.996 121.223 -0.175 0.000 1.976 352 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 352 L C 3.205 179.978 176.870 -0.163 0.000 1.071 352 L CA 1.944 56.635 54.840 -0.248 0.000 0.746 352 L CB -1.577 40.310 42.059 -0.287 0.000 0.890 352 L HN 1.035 nan 8.230 nan 0.000 0.432 353 T N -2.673 111.771 114.554 -0.183 0.000 2.635 353 T HA -0.303 4.047 4.350 -0.000 0.000 0.267 353 T C 1.652 176.388 174.700 0.060 0.000 1.040 353 T CA 1.588 63.586 62.100 -0.171 0.000 1.156 353 T CB -0.603 67.999 68.868 -0.444 0.000 0.863 353 T HN 0.309 nan 8.240 nan 0.000 0.430 354 E N 1.070 121.272 120.200 0.002 0.000 2.187 354 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 354 E C 2.568 179.180 176.600 0.019 0.000 1.004 354 E CA 1.472 57.888 56.400 0.026 0.000 0.813 354 E CB -0.132 29.562 29.700 -0.010 0.000 0.736 354 E HN 0.692 nan 8.360 nan 0.000 0.468 355 Q N -0.795 118.977 119.800 -0.047 0.000 2.020 355 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 355 Q C 1.941 177.903 176.000 -0.064 0.000 0.974 355 Q CA 1.229 56.967 55.803 -0.110 0.000 0.829 355 Q CB -0.222 28.363 28.738 -0.256 0.000 0.894 355 Q HN 0.420 nan 8.270 nan 0.000 0.433 356 Y N 1.423 121.770 120.300 0.078 0.000 2.081 356 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 356 Y C 2.509 178.483 175.900 0.123 0.000 1.163 356 Y CA 1.287 59.461 58.100 0.123 0.000 1.135 356 Y CB -0.038 38.554 38.460 0.219 0.000 0.970 356 Y HN 0.048 nan 8.280 nan 0.000 0.498 357 K N -0.004 120.590 120.400 0.323 0.000 1.988 357 K HA -0.325 3.995 4.320 -0.000 0.000 0.221 357 K C 2.357 179.029 176.600 0.120 0.000 1.053 357 K CA 1.576 57.979 56.287 0.194 0.000 0.959 357 K CB -0.642 31.963 32.500 0.176 0.000 0.728 357 K HN 0.328 nan 8.250 nan 0.000 0.447 358 A N 1.203 124.075 122.820 0.087 0.000 1.997 358 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 358 A C 2.039 179.654 177.584 0.052 0.000 1.172 358 A CA 1.466 53.532 52.037 0.049 0.000 0.645 358 A CB -0.449 18.563 19.000 0.021 0.000 0.813 358 A HN 0.186 nan 8.150 nan 0.000 0.454 359 L N -1.358 119.911 121.223 0.075 0.000 2.049 359 L HA -0.032 4.308 4.340 -0.000 0.000 0.203 359 L C 2.597 179.524 176.870 0.095 0.000 1.074 359 L CA 1.415 56.305 54.840 0.082 0.000 0.749 359 L CB -1.150 40.970 42.059 0.102 0.000 0.907 359 L HN 0.359 nan 8.230 nan 0.000 0.439 360 M N -0.457 119.218 119.600 0.125 0.000 2.358 360 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 360 M C 2.393 178.725 176.300 0.052 0.000 1.064 360 M CA 1.251 56.603 55.300 0.087 0.000 1.093 360 M CB -1.486 31.162 32.600 0.081 0.000 1.401 360 M HN 0.209 nan 8.290 nan 0.000 0.440 361 A N 0.941 123.792 122.820 0.051 0.000 1.859 361 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 361 A C 2.326 179.924 177.584 0.024 0.000 1.198 361 A CA 2.832 54.888 52.037 0.032 0.000 0.629 361 A CB -1.357 17.661 19.000 0.031 0.000 0.830 361 A HN 0.522 nan 8.150 nan 0.000 0.446 362 T N 0.371 114.941 114.554 0.027 0.000 2.649 362 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 362 T C 1.420 176.129 174.700 0.016 0.000 1.036 362 T CA 1.599 63.712 62.100 0.021 0.000 1.157 362 T CB -0.425 68.458 68.868 0.025 0.000 0.861 362 T HN 0.559 nan 8.240 nan 0.000 0.445 363 E N 0.683 120.894 120.200 0.020 0.000 2.511 363 E HA 0.155 4.505 4.350 -0.000 0.000 0.196 363 E C 1.760 178.362 176.600 0.002 0.000 1.066 363 E CA 0.590 56.995 56.400 0.009 0.000 0.871 363 E CB -0.257 29.450 29.700 0.013 0.000 0.863 363 E HN 0.730 nan 8.360 nan 0.000 0.520 364 G N 0.744 109.547 108.800 0.006 0.000 2.176 364 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 364 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 364 G C 0.417 175.316 174.900 -0.002 0.000 0.979 364 G CA 0.313 45.413 45.100 -0.000 0.000 0.641 364 G HN 0.185 nan 8.290 nan 0.000 0.530 365 V N 1.583 121.498 119.914 0.002 0.000 2.509 365 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 365 V C 0.490 176.582 176.094 -0.004 0.000 1.047 365 V CA -0.825 61.473 62.300 -0.004 0.000 0.952 365 V CB 1.764 33.586 31.823 -0.002 0.000 0.988 365 V HN 0.407 nan 8.190 nan 0.000 0.469 366 N N 4.393 123.084 118.700 -0.015 0.000 2.419 366 N HA 0.460 5.200 4.740 -0.000 0.000 0.277 366 N C -1.067 174.418 175.510 -0.041 0.000 1.006 366 N CA -0.306 52.734 53.050 -0.018 0.000 0.923 366 N CB 1.710 40.187 38.487 -0.017 0.000 1.140 366 N HN 0.775 nan 8.380 nan 0.000 0.488 367 I N 1.932 122.471 120.570 -0.052 0.000 2.797 367 I HA 0.742 4.912 4.170 -0.000 0.000 0.307 367 I C -1.291 174.732 176.117 -0.155 0.000 1.033 367 I CA -0.688 60.534 61.300 -0.130 0.000 1.071 367 I CB 1.923 39.825 38.000 -0.164 0.000 1.255 367 I HN 0.595 nan 8.210 nan 0.000 0.445 368 A N 5.497 128.161 122.820 -0.259 0.000 2.465 368 A HA 0.627 4.947 4.320 -0.000 0.000 0.292 368 A C -1.763 175.685 177.584 -0.227 0.000 1.041 368 A CA -0.342 51.596 52.037 -0.164 0.000 0.718 368 A CB 0.628 19.596 19.000 -0.053 0.000 1.266 368 A HN 0.547 nan 8.150 nan 0.000 0.403 369 F N 1.716 121.695 119.950 0.048 0.000 2.408 369 F HA 0.549 5.076 4.527 -0.000 0.000 0.344 369 F C 1.363 177.188 175.800 0.040 0.000 1.112 369 F CA 0.027 58.056 58.000 0.048 0.000 1.096 369 F CB 2.160 41.185 39.000 0.041 0.000 1.129 369 F HN 0.582 nan 8.300 nan 0.000 0.486 370 T N -0.718 113.957 114.554 0.201 0.000 2.909 370 T HA 0.199 4.549 4.350 -0.000 0.000 0.289 370 T C 1.165 175.940 174.700 0.125 0.000 1.005 370 T CA -0.477 61.700 62.100 0.128 0.000 1.084 370 T CB 1.298 70.219 68.868 0.088 0.000 0.975 370 T HN 0.680 nan 8.240 nan 0.000 0.509 371 T N 2.494 117.101 114.554 0.089 0.000 2.531 371 T HA -0.231 4.119 4.350 -0.000 0.000 0.261 371 T C 1.459 176.199 174.700 0.068 0.000 1.141 371 T CA 2.081 64.222 62.100 0.069 0.000 1.176 371 T CB -0.809 68.089 68.868 0.049 0.000 0.863 371 T HN 0.778 nan 8.240 nan 0.000 0.424 372 D N 1.247 121.684 120.400 0.061 0.000 2.228 372 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 372 D C 2.302 178.644 176.300 0.071 0.000 0.988 372 D CA 1.272 55.306 54.000 0.056 0.000 0.864 372 D CB -0.284 40.545 40.800 0.049 0.000 0.928 372 D HN 0.502 nan 8.370 nan 0.000 0.469 373 A N 0.595 123.475 122.820 0.101 0.000 1.898 373 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 373 A C 2.581 180.225 177.584 0.101 0.000 1.181 373 A CA 0.882 52.997 52.037 0.129 0.000 0.620 373 A CB -0.630 18.499 19.000 0.214 0.000 0.819 373 A HN 0.121 nan 8.150 nan 0.000 0.442 374 V N 0.154 120.118 119.914 0.085 0.000 2.237 374 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 374 V C 2.512 178.629 176.094 0.039 0.000 1.046 374 V CA 2.413 64.728 62.300 0.026 0.000 1.007 374 V CB -0.677 31.152 31.823 0.011 0.000 0.638 374 V HN 0.661 nan 8.190 nan 0.000 0.445 375 K N -0.055 120.373 120.400 0.047 0.000 2.127 375 K HA -0.320 4.000 4.320 -0.000 0.000 0.208 375 K C 2.163 178.792 176.600 0.048 0.000 1.047 375 K CA 2.147 58.462 56.287 0.046 0.000 0.927 375 K CB -0.123 32.399 32.500 0.036 0.000 0.716 375 K HN 0.276 nan 8.250 nan 0.000 0.450 376 K N 0.915 121.344 120.400 0.048 0.000 2.007 376 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 376 K C 1.793 178.422 176.600 0.048 0.000 1.047 376 K CA 1.341 57.654 56.287 0.044 0.000 0.937 376 K CB -0.218 32.310 32.500 0.046 0.000 0.718 376 K HN 0.143 nan 8.250 nan 0.000 0.438 377 I N 0.713 121.306 120.570 0.038 0.000 2.118 377 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 377 I C 2.315 178.463 176.117 0.053 0.000 1.070 377 I CA 1.582 62.894 61.300 0.019 0.000 1.327 377 I CB -0.555 37.430 38.000 -0.026 0.000 1.034 377 I HN 0.287 nan 8.210 nan 0.000 0.405 378 A N 0.303 123.176 122.820 0.089 0.000 1.855 378 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 378 A C 2.194 179.945 177.584 0.278 0.000 1.191 378 A CA 1.882 54.048 52.037 0.214 0.000 0.613 378 A CB -0.753 18.394 19.000 0.244 0.000 0.829 378 A HN 0.383 nan 8.150 nan 0.000 0.442 379 E N -0.323 119.970 120.200 0.156 0.000 2.187 379 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 379 E C 2.057 178.740 176.600 0.139 0.000 1.004 379 E CA 1.435 57.890 56.400 0.091 0.000 0.813 379 E CB -0.273 29.433 29.700 0.011 0.000 0.736 379 E HN 0.610 nan 8.360 nan 0.000 0.468 380 A N 0.495 123.396 122.820 0.134 0.000 1.872 380 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 380 A C 2.353 180.042 177.584 0.176 0.000 1.187 380 A CA 1.590 53.699 52.037 0.120 0.000 0.614 380 A CB -0.908 18.132 19.000 0.068 0.000 0.826 380 A HN 0.345 nan 8.150 nan 0.000 0.442 381 A N -0.736 122.200 122.820 0.192 0.000 1.859 381 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 381 A C 2.116 179.932 177.584 0.386 0.000 1.198 381 A CA 1.679 53.821 52.037 0.174 0.000 0.629 381 A CB -1.066 17.899 19.000 -0.058 0.000 0.830 381 A HN 0.692 nan 8.150 nan 0.000 0.446 382 F N 0.348 120.561 119.950 0.440 0.000 2.032 382 F HA -0.380 4.147 4.527 -0.000 0.000 0.297 382 F C 2.482 178.371 175.800 0.149 0.000 1.125 382 F CA 2.574 60.756 58.000 0.303 0.000 1.202 382 F CB -0.158 38.908 39.000 0.111 0.000 0.958 382 F HN 0.271 nan 8.300 nan 0.000 0.491 383 R N 0.677 121.476 120.500 0.498 0.000 2.227 383 R HA -0.290 4.050 4.340 -0.000 0.000 0.246 383 R C 2.163 178.610 176.300 0.245 0.000 1.119 383 R CA 2.630 58.895 56.100 0.275 0.000 0.930 383 R CB -1.567 28.815 30.300 0.137 0.000 0.912 383 R HN 0.469 nan 8.270 nan 0.000 0.435 384 V N 0.437 120.466 119.914 0.191 0.000 2.307 384 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 384 V C 1.663 177.830 176.094 0.121 0.000 1.045 384 V CA 2.450 64.828 62.300 0.129 0.000 1.024 384 V CB -0.688 31.190 31.823 0.093 0.000 0.651 384 V HN 0.497 nan 8.190 nan 0.000 0.449 385 N N 0.600 119.381 118.700 0.135 0.000 2.060 385 N HA -0.265 4.475 4.740 -0.000 0.000 0.195 385 N C 1.853 177.396 175.510 0.055 0.000 1.028 385 N CA 2.302 55.398 53.050 0.076 0.000 0.861 385 N CB -0.447 38.075 38.487 0.058 0.000 1.029 385 N HN 0.834 nan 8.380 nan 0.000 0.428 386 E N 0.328 120.592 120.200 0.106 0.000 2.051 386 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 386 E C 1.159 177.817 176.600 0.095 0.000 0.991 386 E CA 1.033 57.503 56.400 0.117 0.000 0.799 386 E CB 0.141 30.004 29.700 0.272 0.000 0.748 386 E HN 0.122 nan 8.360 nan 0.000 0.449 387 K N 0.216 120.678 120.400 0.104 0.000 2.283 387 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 387 K C 1.597 178.230 176.600 0.055 0.000 1.048 387 K CA 1.429 57.760 56.287 0.075 0.000 0.948 387 K CB 0.097 32.641 32.500 0.074 0.000 0.742 387 K HN 0.438 nan 8.250 nan 0.000 0.458 388 T N -2.238 112.347 114.554 0.052 0.000 2.213 388 T HA 0.191 4.541 4.350 -0.000 0.000 0.184 388 T C -0.489 174.227 174.700 0.027 0.000 0.716 388 T CA -0.662 61.460 62.100 0.037 0.000 1.296 388 T CB 0.436 69.326 68.868 0.036 0.000 2.422 388 T HN -0.155 nan 8.240 nan 0.000 0.446 389 E N 2.647 122.860 120.200 0.022 0.000 1.941 389 E HA 0.225 4.575 4.350 -0.000 0.000 0.275 389 E C -0.245 176.365 176.600 0.017 0.000 1.113 389 E CA -0.336 56.073 56.400 0.014 0.000 0.878 389 E CB -0.312 29.394 29.700 0.010 0.000 1.070 389 E HN 0.474 nan 8.360 nan 0.000 0.399 390 N N 5.516 124.223 118.700 0.012 0.000 2.412 390 N HA -0.065 4.675 4.740 -0.000 0.000 0.279 390 N C 0.372 175.891 175.510 0.014 0.000 1.287 390 N CA 0.146 53.202 53.050 0.009 0.000 0.948 390 N CB 0.195 38.672 38.487 -0.017 0.000 1.255 390 N HN 0.679 nan 8.380 nan 0.000 0.485 391 I N 1.041 121.625 120.570 0.023 0.000 3.858 391 I HA 0.341 4.511 4.170 -0.000 0.000 0.325 391 I C 1.082 177.218 176.117 0.032 0.000 1.403 391 I CA -0.482 60.829 61.300 0.019 0.000 1.169 391 I CB -0.383 37.622 38.000 0.008 0.000 1.077 391 I HN 0.458 nan 8.210 nan 0.000 0.403 392 G N 2.230 111.067 108.800 0.062 0.000 2.566 392 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.280 392 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.280 392 G C 0.854 175.833 174.900 0.132 0.000 1.225 392 G CA 0.663 45.836 45.100 0.120 0.000 0.966 392 G HN 0.719 nan 8.290 nan 0.000 0.560 393 A N -0.850 122.036 122.820 0.111 0.000 2.121 393 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 393 A C 2.392 179.934 177.584 -0.070 0.000 1.154 393 A CA 2.095 54.111 52.037 -0.034 0.000 0.679 393 A CB -0.324 18.717 19.000 0.068 0.000 0.795 393 A HN 0.532 nan 8.150 nan 0.000 0.458 394 R N -0.282 120.198 120.500 -0.034 0.000 2.120 394 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 394 R C 1.999 178.296 176.300 -0.004 0.000 1.123 394 R CA 1.346 57.421 56.100 -0.041 0.000 0.975 394 R CB -0.611 29.645 30.300 -0.074 0.000 0.866 394 R HN 0.488 nan 8.270 nan 0.000 0.446 395 R N 1.046 121.507 120.500 -0.065 0.000 2.211 395 R HA -0.077 4.263 4.340 -0.000 0.000 0.240 395 R C 1.981 178.204 176.300 -0.129 0.000 1.144 395 R CA 1.081 57.135 56.100 -0.077 0.000 0.992 395 R CB -0.541 29.720 30.300 -0.064 0.000 0.869 395 R HN 0.246 nan 8.270 nan 0.000 0.462 396 L N -1.645 119.454 121.223 -0.207 0.000 2.068 396 L HA -0.103 4.237 4.340 -0.000 0.000 0.204 396 L C 2.217 179.037 176.870 -0.083 0.000 1.076 396 L CA 1.178 55.886 54.840 -0.220 0.000 0.753 396 L CB -0.660 41.199 42.059 -0.333 0.000 0.910 396 L HN 0.356 nan 8.230 nan 0.000 0.439 397 H N -0.805 118.206 119.070 -0.099 0.000 2.422 397 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 397 H C 2.223 177.549 175.328 -0.003 0.000 1.098 397 H CA 1.689 57.718 56.048 -0.032 0.000 1.315 397 H CB -0.064 29.677 29.762 -0.035 0.000 1.382 397 H HN 0.333 nan 8.280 nan 0.000 0.523 398 T N 0.438 115.051 114.554 0.099 0.000 2.668 398 T HA -0.085 4.265 4.350 -0.000 0.000 0.262 398 T C 2.422 177.137 174.700 0.024 0.000 1.045 398 T CA 1.060 63.190 62.100 0.051 0.000 1.152 398 T CB -0.313 68.570 68.868 0.026 0.000 0.864 398 T HN 0.062 nan 8.240 nan 0.000 0.419 399 V N 1.967 121.879 119.914 -0.003 0.000 2.343 399 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 399 V C 2.631 178.707 176.094 -0.029 0.000 1.051 399 V CA 1.331 63.620 62.300 -0.019 0.000 1.036 399 V CB -0.534 31.272 31.823 -0.029 0.000 0.654 399 V HN 0.437 nan 8.190 nan 0.000 0.451 400 M N -0.401 119.188 119.600 -0.018 0.000 2.080 400 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 400 M C 2.235 178.521 176.300 -0.023 0.000 1.068 400 M CA 1.824 57.122 55.300 -0.002 0.000 1.109 400 M CB -1.249 31.434 32.600 0.139 0.000 1.342 400 M HN 0.354 nan 8.290 nan 0.000 0.405 401 E N 0.022 120.267 120.200 0.074 0.000 2.333 401 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 401 E C 2.005 178.597 176.600 -0.014 0.000 1.007 401 E CA 1.027 57.466 56.400 0.066 0.000 0.845 401 E CB -0.127 29.643 29.700 0.117 0.000 0.766 401 E HN 0.357 nan 8.360 nan 0.000 0.507 402 R N -0.456 120.028 120.500 -0.028 0.000 2.100 402 R HA 0.076 4.416 4.340 -0.000 0.000 0.220 402 R C 2.358 178.608 176.300 -0.084 0.000 1.091 402 R CA 0.904 56.979 56.100 -0.042 0.000 0.986 402 R CB -0.151 30.132 30.300 -0.027 0.000 0.888 402 R HN 0.366 nan 8.270 nan 0.000 0.444 403 L N -0.284 120.867 121.223 -0.119 0.000 2.068 403 L HA 0.034 4.374 4.340 -0.000 0.000 0.204 403 L C 1.226 177.951 176.870 -0.241 0.000 1.076 403 L CA 0.937 55.664 54.840 -0.188 0.000 0.753 403 L CB -0.049 41.898 42.059 -0.188 0.000 0.910 403 L HN 0.180 nan 8.230 nan 0.000 0.439 404 M N 0.799 120.229 119.600 -0.283 0.000 2.788 404 M HA -0.091 4.389 4.480 -0.000 0.000 0.224 404 M C 1.091 177.285 176.300 -0.177 0.000 1.078 404 M CA 0.510 55.606 55.300 -0.340 0.000 1.046 404 M CB -1.646 30.483 32.600 -0.787 0.000 1.690 404 M HN 0.415 nan 8.290 nan 0.000 0.532 405 D N 1.746 122.076 120.400 -0.118 0.000 2.173 405 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 405 D C 1.454 177.754 176.300 0.000 0.000 1.002 405 D CA 1.726 55.696 54.000 -0.051 0.000 0.881 405 D CB 0.355 41.124 40.800 -0.052 0.000 1.062 405 D HN 0.158 nan 8.370 nan 0.000 0.459 406 K N 0.718 121.128 120.400 0.017 0.000 2.001 406 K HA -0.153 4.167 4.320 -0.000 0.000 0.223 406 K C 2.288 178.962 176.600 0.122 0.000 1.055 406 K CA 1.221 57.559 56.287 0.084 0.000 0.965 406 K CB -0.988 31.573 32.500 0.101 0.000 0.730 406 K HN 0.345 nan 8.250 nan 0.000 0.449 407 I N 0.621 121.247 120.570 0.093 0.000 2.229 407 I HA -0.364 3.806 4.170 -0.000 0.000 0.250 407 I C 2.381 178.550 176.117 0.088 0.000 1.096 407 I CA 1.429 62.779 61.300 0.084 0.000 1.358 407 I CB -0.428 37.605 38.000 0.054 0.000 1.047 407 I HN 0.179 nan 8.210 nan 0.000 0.422 408 S N -0.141 115.610 115.700 0.085 0.000 2.419 408 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 408 S C 1.771 176.492 174.600 0.201 0.000 1.016 408 S CA 1.150 59.423 58.200 0.120 0.000 0.974 408 S CB -0.244 63.019 63.200 0.105 0.000 0.786 408 S HN 0.438 nan 8.310 nan 0.000 0.492 409 F N 1.849 121.811 119.950 0.019 0.000 2.123 409 F HA 0.151 4.678 4.527 -0.000 0.000 0.289 409 F C 2.436 178.246 175.800 0.017 0.000 1.099 409 F CA 1.460 59.471 58.000 0.019 0.000 1.234 409 F CB -0.768 38.242 39.000 0.016 0.000 1.034 409 F HN 0.111 nan 8.300 nan 0.000 0.479 410 S N 0.772 116.520 115.700 0.080 0.000 2.453 410 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 410 S C 2.240 176.814 174.600 -0.044 0.000 1.005 410 S CA 0.593 58.757 58.200 -0.060 0.000 0.949 410 S CB -0.763 62.458 63.200 0.035 0.000 0.774 410 S HN 0.469 nan 8.310 nan 0.000 0.510 411 A N 1.638 124.461 122.820 0.006 0.000 2.042 411 A HA -0.194 4.126 4.320 -0.000 0.000 0.222 411 A C 2.269 179.840 177.584 -0.021 0.000 1.167 411 A CA 1.934 53.974 52.037 0.005 0.000 0.649 411 A CB -1.001 18.019 19.000 0.034 0.000 0.809 411 A HN 0.462 nan 8.150 nan 0.000 0.457 412 S N 0.297 115.965 115.700 -0.054 0.000 2.348 412 S HA -0.176 4.294 4.470 -0.000 0.000 0.221 412 S C 1.421 175.981 174.600 -0.067 0.000 1.033 412 S CA 1.684 59.845 58.200 -0.065 0.000 1.010 412 S CB -0.384 62.753 63.200 -0.106 0.000 0.891 412 S HN 0.841 nan 8.310 nan 0.000 0.442 413 D N -0.218 120.127 120.400 -0.091 0.000 2.388 413 D HA 0.105 4.745 4.640 -0.000 0.000 0.221 413 D C 0.953 177.222 176.300 -0.053 0.000 1.133 413 D CA -0.032 53.924 54.000 -0.072 0.000 0.831 413 D CB -0.312 40.434 40.800 -0.090 0.000 0.962 413 D HN 0.415 nan 8.370 nan 0.000 0.502 414 M N 0.224 119.797 119.600 -0.044 0.000 2.475 414 M HA 0.107 4.587 4.480 -0.000 0.000 0.261 414 M C 0.228 176.512 176.300 -0.025 0.000 1.177 414 M CA -0.421 54.860 55.300 -0.031 0.000 0.979 414 M CB -0.045 32.541 32.600 -0.023 0.000 1.482 414 M HN -0.115 nan 8.290 nan 0.000 0.484 415 N N 1.004 119.689 118.700 -0.025 0.000 2.189 415 N HA -0.112 4.628 4.740 -0.000 0.000 0.243 415 N C 1.131 176.629 175.510 -0.019 0.000 1.235 415 N CA 2.374 55.412 53.050 -0.020 0.000 0.843 415 N CB 0.520 38.995 38.487 -0.019 0.000 1.089 415 N HN 0.641 nan 8.380 nan 0.000 0.454 416 G N 2.076 110.866 108.800 -0.016 0.000 3.548 416 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.224 416 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.224 416 G C 0.131 175.019 174.900 -0.020 0.000 1.351 416 G CA 0.737 45.827 45.100 -0.017 0.000 0.905 416 G HN 0.773 nan 8.290 nan 0.000 0.561 417 Q N 1.154 120.940 119.800 -0.024 0.000 2.593 417 Q HA 0.349 4.689 4.340 -0.000 0.000 0.285 417 Q C 0.482 176.463 176.000 -0.033 0.000 1.185 417 Q CA 1.378 57.163 55.803 -0.030 0.000 1.012 417 Q CB -0.045 28.672 28.738 -0.034 0.000 1.322 417 Q HN 0.930 nan 8.270 nan 0.000 0.500 418 T N -2.877 111.651 114.554 -0.043 0.000 2.937 418 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 418 T C -0.581 174.077 174.700 -0.070 0.000 0.991 418 T CA -0.948 61.122 62.100 -0.049 0.000 0.990 418 T CB 0.975 69.817 68.868 -0.043 0.000 0.991 418 T HN 0.280 nan 8.240 nan 0.000 0.440 419 V N 3.878 123.744 119.914 -0.080 0.000 2.465 419 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 419 V C 0.571 176.594 176.094 -0.119 0.000 1.045 419 V CA -0.879 61.357 62.300 -0.107 0.000 0.938 419 V CB 1.216 32.996 31.823 -0.071 0.000 0.986 419 V HN 1.013 nan 8.190 nan 0.000 0.467 420 N N 4.872 123.494 118.700 -0.130 0.000 2.707 420 N HA 0.336 5.076 4.740 -0.000 0.000 0.235 420 N C -0.532 174.948 175.510 -0.050 0.000 1.028 420 N CA -0.469 52.525 53.050 -0.094 0.000 0.906 420 N CB 0.669 39.112 38.487 -0.074 0.000 1.131 420 N HN 0.653 nan 8.380 nan 0.000 0.509 421 I N 3.523 124.087 120.570 -0.011 0.000 2.471 421 I HA -0.006 4.164 4.170 -0.000 0.000 0.294 421 I C 0.185 176.400 176.117 0.164 0.000 1.123 421 I CA -0.210 61.207 61.300 0.195 0.000 1.336 421 I CB -0.318 37.681 38.000 -0.001 0.000 1.430 421 I HN 0.481 nan 8.210 nan 0.000 0.533 422 D N 5.122 125.631 120.400 0.182 0.000 2.592 422 D HA 0.427 5.067 4.640 -0.000 0.000 0.259 422 D C 0.957 177.343 176.300 0.144 0.000 1.144 422 D CA -0.789 53.289 54.000 0.130 0.000 1.080 422 D CB 1.042 41.886 40.800 0.073 0.000 1.225 422 D HN 0.303 nan 8.370 nan 0.000 0.619 423 A N -0.087 122.793 122.820 0.100 0.000 1.948 423 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 423 A C 2.086 179.723 177.584 0.087 0.000 1.177 423 A CA 2.748 54.835 52.037 0.083 0.000 0.636 423 A CB -1.315 17.719 19.000 0.058 0.000 0.815 423 A HN 0.682 nan 8.150 nan 0.000 0.449 424 A N -1.444 121.430 122.820 0.091 0.000 1.841 424 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 424 A C 2.140 179.818 177.584 0.157 0.000 1.195 424 A CA 1.424 53.515 52.037 0.090 0.000 0.611 424 A CB -1.043 17.993 19.000 0.060 0.000 0.835 424 A HN 0.685 nan 8.150 nan 0.000 0.443 425 Y N 0.630 120.935 120.300 0.008 0.000 1.993 425 Y HA -0.329 4.221 4.550 -0.000 0.000 0.267 425 Y C 2.498 178.406 175.900 0.014 0.000 1.155 425 Y CA 1.909 60.011 58.100 0.004 0.000 1.105 425 Y CB -0.269 38.187 38.460 -0.007 0.000 0.960 425 Y HN 0.155 nan 8.280 nan 0.000 0.486 426 V N 0.647 120.612 119.914 0.085 0.000 2.231 426 V HA -0.435 3.685 4.120 -0.000 0.000 0.248 426 V C 2.679 178.774 176.094 0.001 0.000 1.054 426 V CA 2.088 64.364 62.300 -0.040 0.000 1.015 426 V CB -1.742 30.089 31.823 0.014 0.000 0.638 426 V HN 0.635 nan 8.190 nan 0.000 0.444 427 A N -0.201 122.645 122.820 0.043 0.000 2.009 427 A HA -0.369 3.951 4.320 -0.000 0.000 0.222 427 A C 2.131 179.738 177.584 0.039 0.000 1.175 427 A CA 2.429 54.489 52.037 0.038 0.000 0.651 427 A CB -0.702 18.326 19.000 0.045 0.000 0.815 427 A HN 0.762 nan 8.150 nan 0.000 0.459 428 D N -0.522 119.917 120.400 0.064 0.000 2.121 428 D HA -0.006 4.634 4.640 -0.000 0.000 0.209 428 D C 2.157 178.476 176.300 0.032 0.000 0.981 428 D CA 1.343 55.385 54.000 0.069 0.000 0.875 428 D CB -0.376 40.506 40.800 0.135 0.000 1.016 428 D HN 0.294 nan 8.370 nan 0.000 0.452 429 A N 0.990 123.812 122.820 0.003 0.000 2.067 429 A HA -0.199 4.121 4.320 -0.000 0.000 0.224 429 A C 2.580 180.132 177.584 -0.053 0.000 1.172 429 A CA 1.561 53.559 52.037 -0.066 0.000 0.662 429 A CB -0.796 18.057 19.000 -0.245 0.000 0.814 429 A HN 0.474 nan 8.150 nan 0.000 0.468 430 L N -2.642 118.559 121.223 -0.037 0.000 2.168 430 L HA 0.268 4.608 4.340 -0.000 0.000 0.203 430 L C 1.787 178.655 176.870 -0.004 0.000 1.078 430 L CA 0.670 55.497 54.840 -0.022 0.000 0.780 430 L CB -1.343 40.708 42.059 -0.014 0.000 0.939 430 L HN 0.694 nan 8.230 nan 0.000 0.451 431 G N 0.314 109.117 108.800 0.006 0.000 2.512 431 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.240 431 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.240 431 G C -0.527 174.381 174.900 0.014 0.000 1.246 431 G CA -0.306 44.801 45.100 0.011 0.000 0.919 431 G HN 0.255 nan 8.290 nan 0.000 0.577 432 E N -1.326 118.882 120.200 0.014 0.000 2.281 432 E HA 0.743 5.093 4.350 -0.000 0.000 0.257 432 E C 0.584 177.195 176.600 0.018 0.000 0.971 432 E CA -0.252 56.158 56.400 0.017 0.000 0.839 432 E CB 1.780 31.489 29.700 0.016 0.000 1.238 432 E HN 0.786 nan 8.360 nan 0.000 0.412 433 V N -0.538 119.389 119.914 0.022 0.000 3.345 433 V HA 0.571 4.691 4.120 -0.000 0.000 0.308 433 V C -0.526 175.582 176.094 0.024 0.000 1.168 433 V CA -0.956 61.360 62.300 0.025 0.000 1.024 433 V CB 1.684 33.527 31.823 0.033 0.000 1.211 433 V HN 0.347 nan 8.190 nan 0.000 0.461 434 V N 1.665 121.595 119.914 0.027 0.000 2.340 434 V HA 0.377 4.497 4.120 -0.000 0.000 0.277 434 V C -0.287 175.827 176.094 0.033 0.000 1.017 434 V CA -0.300 62.016 62.300 0.028 0.000 0.820 434 V CB 0.901 32.740 31.823 0.026 0.000 1.028 434 V HN 1.045 nan 8.190 nan 0.000 0.436 435 E N 3.471 123.691 120.200 0.033 0.000 3.568 435 E HA 0.442 4.792 4.350 -0.000 0.000 0.213 435 E C -0.310 176.313 176.600 0.037 0.000 1.197 435 E CA -0.524 55.898 56.400 0.037 0.000 1.126 435 E CB 0.235 29.959 29.700 0.040 0.000 1.285 435 E HN 0.786 nan 8.360 nan 0.000 0.418 436 N N -0.073 118.651 118.700 0.039 0.000 3.811 436 N HA -0.136 4.604 4.740 -0.000 0.000 0.113 436 N C -0.071 175.469 175.510 0.050 0.000 0.852 436 N CA 0.168 53.243 53.050 0.042 0.000 3.278 436 N CB -0.922 37.587 38.487 0.036 0.000 1.208 436 N HN 0.139 nan 8.380 nan 0.000 0.814 437 E N 0.210 120.444 120.200 0.057 0.000 2.031 437 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 437 E C 0.769 177.432 176.600 0.106 0.000 0.994 437 E CA 1.477 57.919 56.400 0.070 0.000 0.800 437 E CB -0.308 29.436 29.700 0.074 0.000 0.752 437 E HN 0.439 nan 8.360 nan 0.000 0.447 438 D N 1.439 121.925 120.400 0.143 0.000 1.578 438 D HA -0.235 4.405 4.640 -0.000 0.000 0.352 438 D C 1.709 178.141 176.300 0.219 0.000 1.573 438 D CA 1.548 55.693 54.000 0.241 0.000 1.287 438 D CB -0.672 40.216 40.800 0.147 0.000 2.473 438 D HN 0.074 nan 8.370 nan 0.000 0.758 439 L N -0.689 120.642 121.223 0.179 0.000 5.815 439 L HA -0.462 3.878 4.340 -0.000 0.000 0.053 439 L C 1.955 178.884 176.870 0.098 0.000 1.954 439 L CA 1.630 56.543 54.840 0.122 0.000 1.859 439 L CB -1.710 40.390 42.059 0.069 0.000 2.528 439 L HN 0.476 nan 8.230 nan 0.000 0.918 440 S N -1.044 114.677 115.700 0.035 0.000 4.125 440 S HA -0.449 4.021 4.470 -0.000 0.000 0.538 440 S C 1.265 175.814 174.600 -0.085 0.000 0.948 440 S CA 1.919 60.107 58.200 -0.020 0.000 3.413 440 S CB -0.818 62.363 63.200 -0.031 0.000 2.332 440 S HN 0.553 nan 8.310 nan 0.000 0.495 441 R N 0.818 121.191 120.500 -0.211 0.000 2.366 441 R HA -0.215 4.125 4.340 -0.000 0.000 0.249 441 R C 1.919 177.877 176.300 -0.569 0.000 1.064 441 R CA 2.809 58.619 56.100 -0.483 0.000 0.925 441 R CB -1.122 28.674 30.300 -0.840 0.000 0.952 441 R HN 0.655 nan 8.270 nan 0.000 0.444 442 F N -1.268 118.684 119.950 0.004 0.000 2.746 442 F HA 0.318 4.845 4.527 -0.000 0.000 0.297 442 F C 0.659 176.462 175.800 0.004 0.000 1.113 442 F CA -0.275 57.727 58.000 0.004 0.000 1.367 442 F CB 0.333 39.336 39.000 0.004 0.000 1.111 442 F HN -0.119 nan 8.300 nan 0.000 0.590 443 I N 1.410 122.054 120.570 0.124 0.000 2.412 443 I HA 0.257 4.427 4.170 -0.000 0.000 0.296 443 I C -0.215 175.926 176.117 0.040 0.000 0.987 443 I CA -0.802 60.549 61.300 0.085 0.000 1.180 443 I CB 2.018 40.064 38.000 0.077 0.000 1.340 443 I HN 0.003 nan 8.210 nan 0.000 0.455 444 L N 0.000 121.245 121.223 0.037 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.853 54.840 0.021 0.000 0.813 444 L CB 0.000 42.072 42.059 0.021 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502