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 1dqr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLQQWHREHG SELNLRHLFD TDKERFNHFS LTLNTNHGHI DATA SEQUENCE LLDYSKNLVT EEVMHMLLDL AKSRGVEAAR ESMFNGEKIN STEDRAVLHV DATA SEQUENCE ALRNRSNTPI VVDGKDVMPE VNKVLDKMKA FCQRVRSGDW KGYTGKTITD DATA SEQUENCE VINIGIGGSD LGPLMVTEAL KPYSSGGPRV WFVSNIDGTH IAKTLACLNP DATA SEQUENCE ESSLFIIASK TFTTQETITN AKTAKDWFLL SAKDPSTVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMFEFWDWVG GRYSLWSAIG LSIALHVGFD NFEQLLSGAH DATA SEQUENCE WMDQHFRTTP LEKNAPVLLA MLGIWYINCF GCETQAVLPY DQYLHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKS TEEARKELQA DATA SEQUENCE AGKSPEDLMK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GVVWDINSFD QWGVELGKQL AKKIEPELDG SSPVTSHDSS TNGLINFIKQ DATA SEQUENCE QREAK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 A N 2.528 125.384 122.820 0.059 0.000 3.065 2 A HA 0.470 4.796 4.320 0.010 0.000 0.262 2 A C 0.779 178.365 177.584 0.003 0.000 1.901 2 A CA 1.133 53.192 52.037 0.036 0.000 1.475 2 A CB -0.562 18.456 19.000 0.030 0.000 0.984 2 A HN 1.763 nan 8.150 nan 0.000 0.618 3 L N -0.289 120.915 121.223 -0.031 0.000 1.589 3 L HA -0.006 4.340 4.340 0.010 0.000 0.161 3 L C 1.957 178.663 176.870 -0.274 0.000 1.300 3 L CA 1.714 56.416 54.840 -0.229 0.000 1.196 3 L CB -0.679 41.122 42.059 -0.430 0.000 2.497 3 L HN 0.537 nan 8.230 nan 0.000 0.492 4 T N -2.574 111.924 114.554 -0.093 0.000 3.085 4 T HA 0.007 4.363 4.350 0.010 0.000 0.263 4 T C 1.541 176.387 174.700 0.244 0.000 1.127 4 T CA 0.557 62.774 62.100 0.195 0.000 1.103 4 T CB -0.286 68.728 68.868 0.243 0.000 0.921 4 T HN 0.295 nan 8.240 nan 0.000 0.510 5 R N 0.796 121.379 120.500 0.138 0.000 2.334 5 R HA 0.286 4.632 4.340 0.010 0.000 0.216 5 R C 0.177 176.545 176.300 0.113 0.000 0.905 5 R CA -0.229 55.941 56.100 0.115 0.000 1.064 5 R CB -0.077 30.268 30.300 0.076 0.000 1.046 5 R HN 0.388 nan 8.270 nan 0.000 0.508 6 N N 1.199 119.986 118.700 0.146 0.000 2.499 6 N HA 0.083 4.829 4.740 0.010 0.000 0.281 6 N C -1.937 173.671 175.510 0.163 0.000 1.098 6 N CA -1.706 51.425 53.050 0.134 0.000 0.979 6 N CB 1.485 40.048 38.487 0.127 0.000 1.121 6 N HN -0.267 nan 8.380 nan 0.000 0.466 7 P HA -0.150 nan 4.420 nan 0.000 0.215 7 P C 0.722 178.061 177.300 0.064 0.000 1.157 7 P CA 1.168 64.311 63.100 0.071 0.000 0.863 7 P CB 0.210 31.935 31.700 0.042 0.000 0.787 8 Q N -1.308 118.532 119.800 0.066 0.000 2.224 8 Q HA -0.128 4.218 4.340 0.010 0.000 0.203 8 Q C 2.056 178.105 176.000 0.083 0.000 0.970 8 Q CA 1.149 56.978 55.803 0.042 0.000 0.865 8 Q CB -1.491 27.260 28.738 0.022 0.000 0.922 8 Q HN 0.313 nan 8.270 nan 0.000 0.445 9 F N 2.332 122.289 119.950 0.011 0.000 2.163 9 F HA -0.081 4.451 4.527 0.009 0.000 0.297 9 F C 2.077 177.909 175.800 0.053 0.000 1.094 9 F CA 1.225 59.242 58.000 0.028 0.000 1.290 9 F CB 0.053 39.064 39.000 0.019 0.000 1.017 9 F HN -0.065 nan 8.300 nan 0.000 0.483 10 Q N 0.788 120.541 119.800 -0.079 0.000 2.167 10 Q HA -0.191 4.155 4.340 0.010 0.000 0.202 10 Q C 2.288 178.223 176.000 -0.109 0.000 0.970 10 Q CA 1.375 57.092 55.803 -0.144 0.000 0.855 10 Q CB -0.475 28.270 28.738 0.012 0.000 0.911 10 Q HN 0.508 nan 8.270 nan 0.000 0.438 11 K N 0.524 120.898 120.400 -0.044 0.000 2.002 11 K HA -0.155 4.171 4.320 0.010 0.000 0.209 11 K C 2.141 178.762 176.600 0.035 0.000 1.048 11 K CA 0.829 57.121 56.287 0.008 0.000 0.930 11 K CB -0.188 32.317 32.500 0.007 0.000 0.714 11 K HN 0.078 nan 8.250 nan 0.000 0.438 12 L N 1.799 123.008 121.223 -0.022 0.000 2.043 12 L HA -0.244 4.102 4.340 0.010 0.000 0.212 12 L C 2.388 179.329 176.870 0.119 0.000 1.075 12 L CA 1.768 56.634 54.840 0.044 0.000 0.752 12 L CB -0.331 41.733 42.059 0.009 0.000 0.891 12 L HN 0.318 nan 8.230 nan 0.000 0.432 13 Q N -1.455 118.258 119.800 -0.144 0.000 2.123 13 Q HA -0.237 4.108 4.340 0.010 0.000 0.199 13 Q C 2.265 178.259 176.000 -0.010 0.000 0.966 13 Q CA 1.504 57.213 55.803 -0.156 0.000 0.845 13 Q CB -0.063 28.420 28.738 -0.426 0.000 0.907 13 Q HN 0.497 nan 8.270 nan 0.000 0.439 14 Q N -0.132 119.666 119.800 -0.004 0.000 2.123 14 Q HA -0.153 4.193 4.340 0.010 0.000 0.199 14 Q C 1.436 177.444 176.000 0.013 0.000 0.966 14 Q CA 1.318 57.121 55.803 -0.000 0.000 0.845 14 Q CB -0.385 28.357 28.738 0.006 0.000 0.907 14 Q HN 0.429 nan 8.270 nan 0.000 0.439 15 W N 0.023 121.281 121.300 -0.070 0.000 2.355 15 W HA -0.233 4.433 4.660 0.009 0.000 0.309 15 W C 2.159 178.567 176.519 -0.186 0.000 1.206 15 W CA 2.130 59.405 57.345 -0.117 0.000 1.284 15 W CB -0.645 28.816 29.460 0.003 0.000 1.145 15 W HN 0.486 nan 8.180 nan 0.000 0.502 16 H N 0.048 119.283 119.070 0.275 0.000 2.444 16 H HA -0.261 4.301 4.556 0.010 0.000 0.294 16 H C 1.935 177.094 175.328 -0.281 0.000 1.125 16 H CA 2.602 58.700 56.048 0.084 0.000 1.230 16 H CB -0.101 29.571 29.762 -0.150 0.000 1.361 16 H HN 0.249 nan 8.280 nan 0.000 0.508 17 R N -0.963 119.263 120.500 -0.455 0.000 2.504 17 R HA 0.036 4.382 4.340 0.010 0.000 0.341 17 R C 1.192 177.242 176.300 -0.417 0.000 0.905 17 R CA 0.304 56.108 56.100 -0.493 0.000 1.133 17 R CB 0.339 30.439 30.300 -0.333 0.000 1.704 17 R HN 0.100 nan 8.270 nan 0.000 0.503 18 E N 1.066 120.996 120.200 -0.451 0.000 2.396 18 E HA -0.141 4.215 4.350 0.010 0.000 0.200 18 E C -0.531 175.900 176.600 -0.282 0.000 1.023 18 E CA 1.344 57.560 56.400 -0.305 0.000 0.857 18 E CB -0.036 29.528 29.700 -0.227 0.000 0.775 18 E HN 0.605 nan 8.360 nan 0.000 0.525 19 H N -5.498 113.364 119.070 -0.346 0.000 3.014 19 H HA 0.609 5.171 4.556 0.010 0.000 0.337 19 H C 0.662 175.796 175.328 -0.323 0.000 1.320 19 H CA -0.703 55.161 56.048 -0.305 0.000 1.128 19 H CB 0.764 30.335 29.762 -0.319 0.000 1.862 19 H HN -0.087 nan 8.280 nan 0.000 0.536 20 G N -0.446 108.373 108.800 0.031 0.000 3.107 20 G HA2 0.207 4.173 3.960 0.010 0.000 0.155 20 G HA3 0.207 4.173 3.960 0.010 0.000 0.155 20 G C 0.643 175.570 174.900 0.047 0.000 1.875 20 G CA 0.430 45.523 45.100 -0.012 0.000 1.004 20 G HN 1.430 nan 8.290 nan 0.000 0.480 21 S N -1.586 114.113 115.700 -0.002 0.000 3.143 21 S HA -0.233 4.242 4.470 0.010 0.000 0.291 21 S C 0.639 175.278 174.600 0.065 0.000 1.294 21 S CA 1.619 59.824 58.200 0.008 0.000 1.115 21 S CB -1.383 61.797 63.200 -0.032 0.000 1.318 21 S HN 0.849 nan 8.310 nan 0.000 0.685 22 E N 1.838 122.065 120.200 0.045 0.000 3.557 22 E HA -0.073 4.283 4.350 0.010 0.000 0.264 22 E C 0.298 176.996 176.600 0.163 0.000 0.847 22 E CA 0.452 56.900 56.400 0.081 0.000 0.966 22 E CB -0.050 29.675 29.700 0.042 0.000 0.905 22 E HN 0.404 nan 8.360 nan 0.000 0.567 23 L N 4.367 125.755 121.223 0.275 0.000 2.573 23 L HA -0.017 4.329 4.340 0.010 0.000 0.290 23 L C 0.843 177.863 176.870 0.250 0.000 1.247 23 L CA 1.201 56.230 54.840 0.316 0.000 0.876 23 L CB -0.369 41.956 42.059 0.444 0.000 1.123 23 L HN 0.657 nan 8.230 nan 0.000 0.505 24 N N 3.028 121.871 118.700 0.238 0.000 2.664 24 N HA 0.118 4.864 4.740 0.010 0.000 0.268 24 N C 0.866 176.521 175.510 0.242 0.000 1.222 24 N CA -0.327 52.849 53.050 0.211 0.000 0.805 24 N CB 0.790 39.379 38.487 0.170 0.000 1.399 24 N HN 0.525 nan 8.380 nan 0.000 0.547 25 L N 1.834 123.196 121.223 0.232 0.000 2.058 25 L HA -0.289 4.057 4.340 0.010 0.000 0.226 25 L C 2.548 179.628 176.870 0.352 0.000 1.089 25 L CA 1.851 56.867 54.840 0.294 0.000 0.799 25 L CB -0.377 41.834 42.059 0.254 0.000 0.900 25 L HN 0.536 nan 8.230 nan 0.000 0.442 26 R N -1.200 119.446 120.500 0.244 0.000 2.127 26 R HA -0.209 4.137 4.340 0.010 0.000 0.238 26 R C 2.528 178.968 176.300 0.234 0.000 1.134 26 R CA 1.501 57.725 56.100 0.208 0.000 0.975 26 R CB -0.299 30.085 30.300 0.140 0.000 0.865 26 R HN 0.502 nan 8.270 nan 0.000 0.447 27 H N 0.066 119.225 119.070 0.148 0.000 2.372 27 H HA -0.026 4.536 4.556 0.010 0.000 0.301 27 H C 1.956 177.354 175.328 0.118 0.000 1.065 27 H CA 1.421 57.541 56.048 0.119 0.000 1.364 27 H CB 0.150 29.972 29.762 0.100 0.000 1.406 27 H HN 0.217 nan 8.280 nan 0.000 0.521 28 L N -0.274 121.009 121.223 0.099 0.000 2.083 28 L HA -0.170 4.176 4.340 0.010 0.000 0.209 28 L C 2.347 179.154 176.870 -0.106 0.000 1.083 28 L CA 1.021 55.847 54.840 -0.024 0.000 0.752 28 L CB -0.470 41.585 42.059 -0.007 0.000 0.899 28 L HN 0.172 nan 8.230 nan 0.000 0.433 29 F N -0.050 119.904 119.950 0.008 0.000 2.293 29 F HA -0.142 4.391 4.527 0.010 0.000 0.297 29 F C 2.185 177.970 175.800 -0.025 0.000 1.089 29 F CA 0.935 58.940 58.000 0.008 0.000 1.377 29 F CB -0.167 38.844 39.000 0.017 0.000 1.051 29 F HN 0.073 nan 8.300 nan 0.000 0.511 30 D N -0.794 119.673 120.400 0.112 0.000 2.219 30 D HA -0.098 4.547 4.640 0.010 0.000 0.205 30 D C 2.008 178.280 176.300 -0.047 0.000 0.970 30 D CA 1.736 55.752 54.000 0.027 0.000 0.851 30 D CB -0.376 40.426 40.800 0.005 0.000 0.943 30 D HN 0.289 nan 8.370 nan 0.000 0.488 31 T N -2.956 111.524 114.554 -0.122 0.000 3.085 31 T HA 0.145 4.501 4.350 0.010 0.000 0.264 31 T C -0.024 174.634 174.700 -0.070 0.000 1.019 31 T CA -0.521 61.506 62.100 -0.122 0.000 0.910 31 T CB 0.567 69.299 68.868 -0.226 0.000 1.059 31 T HN -0.194 nan 8.240 nan 0.000 0.542 32 D N 0.704 121.069 120.400 -0.058 0.000 2.330 32 D HA 0.311 4.957 4.640 0.010 0.000 0.249 32 D C 0.824 177.093 176.300 -0.053 0.000 1.306 32 D CA -0.582 53.384 54.000 -0.055 0.000 0.956 32 D CB 1.182 41.946 40.800 -0.059 0.000 1.261 32 D HN -0.050 nan 8.370 nan 0.000 0.544 33 K N 0.927 121.305 120.400 -0.037 0.000 2.218 33 K HA -0.099 4.227 4.320 0.010 0.000 0.205 33 K C 0.829 177.392 176.600 -0.062 0.000 1.046 33 K CA 0.869 57.143 56.287 -0.021 0.000 0.933 33 K CB 0.338 32.823 32.500 -0.025 0.000 0.728 33 K HN 0.426 nan 8.250 nan 0.000 0.454 34 E N 0.399 120.495 120.200 -0.174 0.000 2.465 34 E HA -0.030 4.326 4.350 0.010 0.000 0.191 34 E C 1.474 177.852 176.600 -0.369 0.000 1.053 34 E CA 0.001 56.165 56.400 -0.394 0.000 0.869 34 E CB 0.302 29.510 29.700 -0.820 0.000 0.977 34 E HN 0.247 nan 8.360 nan 0.000 0.483 35 R N 0.366 120.782 120.500 -0.140 0.000 2.097 35 R HA -0.209 4.136 4.340 0.010 0.000 0.236 35 R C 2.138 178.490 176.300 0.087 0.000 1.135 35 R CA 1.705 57.784 56.100 -0.035 0.000 0.934 35 R CB -0.387 29.672 30.300 -0.403 0.000 0.846 35 R HN 0.148 nan 8.270 nan 0.000 0.431 36 F N 1.916 121.889 119.950 0.038 0.000 2.069 36 F HA -0.256 4.277 4.527 0.009 0.000 0.298 36 F C 1.908 177.699 175.800 -0.015 0.000 1.113 36 F CA 1.903 59.947 58.000 0.073 0.000 1.214 36 F CB -0.522 38.536 39.000 0.097 0.000 0.978 36 F HN 0.111 nan 8.300 nan 0.000 0.474 37 N N -0.155 118.415 118.700 -0.217 0.000 2.120 37 N HA -0.202 4.544 4.740 0.010 0.000 0.188 37 N C 1.794 177.149 175.510 -0.260 0.000 1.024 37 N CA 1.876 54.748 53.050 -0.297 0.000 0.852 37 N CB -0.855 37.553 38.487 -0.131 0.000 1.003 37 N HN 0.588 nan 8.380 nan 0.000 0.424 38 H N -1.965 116.877 119.070 -0.380 0.000 2.502 38 H HA 0.059 4.621 4.556 0.010 0.000 0.283 38 H C 0.216 174.998 175.328 -0.910 0.000 1.015 38 H CA 0.389 56.066 56.048 -0.619 0.000 1.298 38 H CB 0.169 29.482 29.762 -0.749 0.000 1.411 38 H HN 0.144 nan 8.280 nan 0.000 0.556 39 F N 0.836 120.598 119.950 -0.312 0.000 2.879 39 F HA 0.207 4.740 4.527 0.010 0.000 0.354 39 F C 0.045 175.041 175.800 -1.340 0.000 1.291 39 F CA -0.592 56.960 58.000 -0.746 0.000 1.238 39 F CB 0.840 39.513 39.000 -0.546 0.000 1.005 39 F HN -0.050 nan 8.300 nan 0.000 0.508 40 S N 1.064 116.349 115.700 -0.692 0.000 2.607 40 S HA 0.905 5.380 4.470 0.010 0.000 0.273 40 S C -1.303 173.209 174.600 -0.147 0.000 1.148 40 S CA -0.853 57.067 58.200 -0.467 0.000 0.833 40 S CB 2.468 65.280 63.200 -0.648 0.000 1.130 40 S HN 0.263 nan 8.310 nan 0.000 0.470 41 L N -0.824 120.428 121.223 0.048 0.000 2.505 41 L HA 0.850 5.195 4.340 0.010 0.000 0.266 41 L C -0.449 176.506 176.870 0.141 0.000 0.954 41 L CA -0.515 54.391 54.840 0.111 0.000 0.852 41 L CB 1.523 43.709 42.059 0.212 0.000 1.282 41 L HN 0.889 nan 8.230 nan 0.000 0.403 42 T N 1.509 116.144 114.554 0.135 0.000 2.799 42 T HA 0.779 5.134 4.350 0.010 0.000 0.286 42 T C -0.273 174.557 174.700 0.217 0.000 0.973 42 T CA -0.501 61.708 62.100 0.181 0.000 1.035 42 T CB 0.976 69.948 68.868 0.172 0.000 0.932 42 T HN 0.665 nan 8.240 nan 0.000 0.469 43 L N 3.735 125.089 121.223 0.219 0.000 2.325 43 L HA 0.473 4.819 4.340 0.010 0.000 0.281 43 L C 0.371 177.281 176.870 0.068 0.000 1.004 43 L CA -0.780 54.184 54.840 0.208 0.000 0.823 43 L CB 1.501 43.679 42.059 0.199 0.000 1.236 43 L HN 0.788 nan 8.230 nan 0.000 0.415 44 N N 0.995 119.711 118.700 0.026 0.000 2.426 44 N HA 0.156 4.902 4.740 0.010 0.000 0.257 44 N C 0.715 176.088 175.510 -0.229 0.000 1.002 44 N CA -0.251 52.595 53.050 -0.340 0.000 0.942 44 N CB 1.143 39.491 38.487 -0.232 0.000 1.112 44 N HN 0.700 nan 8.380 nan 0.000 0.499 45 T N 0.495 114.741 114.554 -0.514 0.000 3.086 45 T HA 0.141 4.497 4.350 0.010 0.000 0.250 45 T C 0.646 175.060 174.700 -0.476 0.000 1.074 45 T CA -0.143 61.525 62.100 -0.720 0.000 0.988 45 T CB -0.002 68.266 68.868 -0.999 0.000 0.988 45 T HN 0.687 nan 8.240 nan 0.000 0.530 46 N N 0.960 119.382 118.700 -0.464 0.000 2.972 46 N HA -0.162 4.584 4.740 0.010 0.000 0.225 46 N C -0.208 174.811 175.510 -0.818 0.000 0.883 46 N CA 1.730 54.451 53.050 -0.548 0.000 1.010 46 N CB -1.406 36.770 38.487 -0.518 0.000 1.052 46 N HN 0.626 nan 8.380 nan 0.000 0.598 47 H N -0.403 118.363 119.070 -0.508 0.000 2.567 47 H HA 0.560 5.122 4.556 0.010 0.000 0.267 47 H C 1.273 176.399 175.328 -0.335 0.000 1.148 47 H CA 0.761 56.471 56.048 -0.563 0.000 1.031 47 H CB 0.751 29.769 29.762 -1.239 0.000 1.691 47 H HN 0.460 nan 8.280 nan 0.000 0.588 48 G N 0.391 109.073 108.800 -0.197 0.000 2.348 48 G HA2 -0.060 3.906 3.960 0.010 0.000 0.606 48 G HA3 -0.060 3.906 3.960 0.010 0.000 0.606 48 G C -1.486 173.334 174.900 -0.133 0.000 1.466 48 G CA -0.981 44.081 45.100 -0.063 0.000 0.950 48 G HN 0.269 nan 8.290 nan 0.000 0.657 49 H N -0.230 118.840 119.070 -0.001 0.000 2.479 49 H HA 0.632 5.194 4.556 0.010 0.000 0.335 49 H C -0.117 175.251 175.328 0.068 0.000 1.142 49 H CA -0.006 56.049 56.048 0.012 0.000 1.234 49 H CB 1.880 31.660 29.762 0.029 0.000 1.503 49 H HN 0.375 nan 8.280 nan 0.000 0.510 50 I N 4.238 124.916 120.570 0.179 0.000 2.476 50 I HA 0.036 4.212 4.170 0.010 0.000 0.281 50 I C -0.755 175.483 176.117 0.201 0.000 1.040 50 I CA -0.664 60.753 61.300 0.195 0.000 1.094 50 I CB 1.689 39.754 38.000 0.108 0.000 1.219 50 I HN 0.132 nan 8.210 nan 0.000 0.450 51 L N 7.878 129.228 121.223 0.212 0.000 2.275 51 L HA 0.501 4.847 4.340 0.010 0.000 0.288 51 L C -1.087 175.920 176.870 0.227 0.000 1.046 51 L CA 0.023 54.988 54.840 0.207 0.000 0.805 51 L CB 1.220 43.399 42.059 0.201 0.000 1.193 51 L HN 0.586 nan 8.230 nan 0.000 0.426 52 L N 5.423 126.782 121.223 0.227 0.000 2.313 52 L HA 0.406 4.752 4.340 0.010 0.000 0.273 52 L C -1.000 176.041 176.870 0.285 0.000 1.028 52 L CA -0.422 54.577 54.840 0.266 0.000 0.871 52 L CB 0.797 43.012 42.059 0.261 0.000 1.242 52 L HN 0.688 nan 8.230 nan 0.000 0.434 53 D N 4.235 124.804 120.400 0.282 0.000 2.380 53 D HA 0.067 4.713 4.640 0.010 0.000 0.230 53 D C -0.102 176.362 176.300 0.274 0.000 1.154 53 D CA -0.117 54.028 54.000 0.241 0.000 0.859 53 D CB 0.621 41.632 40.800 0.351 0.000 1.045 53 D HN 0.500 nan 8.370 nan 0.000 0.495 54 Y N 1.519 121.945 120.300 0.211 0.000 2.751 54 Y HA 0.259 4.815 4.550 0.010 0.000 0.289 54 Y C 1.367 177.387 175.900 0.200 0.000 1.110 54 Y CA -0.382 57.841 58.100 0.203 0.000 1.251 54 Y CB -0.351 38.219 38.460 0.183 0.000 1.178 54 Y HN 0.203 nan 8.280 nan 0.000 0.540 55 S N -0.492 115.275 115.700 0.111 0.000 2.470 55 S HA -0.007 4.469 4.470 0.010 0.000 0.225 55 S C 1.151 175.922 174.600 0.285 0.000 1.006 55 S CA 0.129 58.415 58.200 0.143 0.000 0.934 55 S CB -0.142 63.240 63.200 0.304 0.000 0.778 55 S HN 0.332 nan 8.310 nan 0.000 0.517 56 K N 2.537 123.132 120.400 0.324 0.000 3.165 56 K HA 0.306 4.631 4.320 0.010 0.000 0.270 56 K C -0.651 176.091 176.600 0.236 0.000 1.111 56 K CA -0.119 56.348 56.287 0.299 0.000 1.216 56 K CB -0.321 32.250 32.500 0.119 0.000 1.229 56 K HN 0.322 nan 8.250 nan 0.000 0.435 57 N N 0.142 118.978 118.700 0.227 0.000 2.292 57 N HA 0.207 4.953 4.740 0.010 0.000 0.303 57 N C -0.784 174.877 175.510 0.252 0.000 1.140 57 N CA -0.643 52.580 53.050 0.287 0.000 0.788 57 N CB 1.288 39.976 38.487 0.334 0.000 1.361 57 N HN -0.037 nan 8.380 nan 0.000 0.489 58 L N 2.135 123.610 121.223 0.421 0.000 2.416 58 L HA 0.224 4.570 4.340 0.010 0.000 0.243 58 L C 0.100 177.264 176.870 0.491 0.000 1.373 58 L CA 0.321 55.437 54.840 0.461 0.000 1.227 58 L CB -1.483 40.908 42.059 0.555 0.000 1.428 58 L HN 0.184 nan 8.230 nan 0.000 0.425 59 V N 0.989 120.986 119.914 0.138 0.000 3.012 59 V HA 0.730 4.856 4.120 0.010 0.000 0.307 59 V C -0.116 175.844 176.094 -0.223 0.000 1.166 59 V CA -0.317 61.927 62.300 -0.094 0.000 0.974 59 V CB 2.822 34.484 31.823 -0.268 0.000 1.040 59 V HN 0.663 nan 8.190 nan 0.000 0.428 60 T N 0.848 115.318 114.554 -0.139 0.000 2.910 60 T HA 0.522 4.878 4.350 0.010 0.000 0.287 60 T C 0.701 175.471 174.700 0.116 0.000 1.050 60 T CA -0.197 61.912 62.100 0.016 0.000 1.011 60 T CB 1.810 70.736 68.868 0.096 0.000 1.195 60 T HN 0.694 nan 8.240 nan 0.000 0.540 61 E N 0.049 120.418 120.200 0.281 0.000 2.160 61 E HA -0.198 4.158 4.350 0.010 0.000 0.195 61 E C 1.820 178.430 176.600 0.017 0.000 0.991 61 E CA 1.302 57.802 56.400 0.166 0.000 0.810 61 E CB 0.018 29.739 29.700 0.035 0.000 0.742 61 E HN 0.832 nan 8.360 nan 0.000 0.466 62 E N 0.530 120.708 120.200 -0.038 0.000 2.072 62 E HA -0.155 4.201 4.350 0.010 0.000 0.191 62 E C 2.107 178.509 176.600 -0.331 0.000 0.985 62 E CA 0.927 57.247 56.400 -0.134 0.000 0.801 62 E CB 0.246 29.858 29.700 -0.145 0.000 0.750 62 E HN 0.037 nan 8.360 nan 0.000 0.452 63 V N 1.154 120.779 119.914 -0.483 0.000 2.295 63 V HA -0.283 3.843 4.120 0.010 0.000 0.246 63 V C 2.457 178.267 176.094 -0.473 0.000 1.049 63 V CA 1.494 63.367 62.300 -0.711 0.000 1.024 63 V CB -0.417 30.903 31.823 -0.839 0.000 0.648 63 V HN 0.409 nan 8.190 nan 0.000 0.447 64 M N -0.858 118.595 119.600 -0.245 0.000 2.213 64 M HA -0.162 4.324 4.480 0.010 0.000 0.263 64 M C 2.050 178.315 176.300 -0.059 0.000 1.062 64 M CA 1.648 56.877 55.300 -0.118 0.000 1.105 64 M CB -1.515 31.134 32.600 0.082 0.000 1.385 64 M HN 0.545 nan 8.290 nan 0.000 0.417 65 H N -0.430 118.536 119.070 -0.173 0.000 2.307 65 H HA -0.012 4.550 4.556 0.010 0.000 0.303 65 H C 2.137 177.369 175.328 -0.161 0.000 1.073 65 H CA 1.108 57.069 56.048 -0.144 0.000 1.338 65 H CB 0.289 29.973 29.762 -0.130 0.000 1.389 65 H HN 0.218 nan 8.280 nan 0.000 0.503 66 M N 0.302 119.811 119.600 -0.152 0.000 2.108 66 M HA -0.210 4.276 4.480 0.010 0.000 0.261 66 M C 2.396 178.609 176.300 -0.143 0.000 1.066 66 M CA 1.334 56.509 55.300 -0.208 0.000 1.107 66 M CB -0.184 32.242 32.600 -0.289 0.000 1.356 66 M HN 0.314 nan 8.290 nan 0.000 0.406 67 L N -0.089 121.029 121.223 -0.175 0.000 2.083 67 L HA -0.213 4.132 4.340 0.010 0.000 0.209 67 L C 2.331 179.162 176.870 -0.065 0.000 1.083 67 L CA 1.077 55.842 54.840 -0.126 0.000 0.752 67 L CB -0.438 41.500 42.059 -0.201 0.000 0.899 67 L HN 0.329 nan 8.230 nan 0.000 0.433 68 L N -0.866 120.332 121.223 -0.042 0.000 2.109 68 L HA -0.191 4.154 4.340 0.010 0.000 0.207 68 L C 2.199 179.069 176.870 -0.001 0.000 1.086 68 L CA 0.902 55.739 54.840 -0.007 0.000 0.760 68 L CB -0.548 41.529 42.059 0.031 0.000 0.910 68 L HN 0.267 nan 8.230 nan 0.000 0.437 69 D N 0.125 120.517 120.400 -0.013 0.000 2.144 69 D HA -0.206 4.440 4.640 0.010 0.000 0.199 69 D C 2.221 178.507 176.300 -0.023 0.000 0.984 69 D CA 1.062 55.040 54.000 -0.036 0.000 0.834 69 D CB -0.054 40.685 40.800 -0.102 0.000 0.955 69 D HN 0.261 nan 8.370 nan 0.000 0.465 70 L N 0.715 121.929 121.223 -0.015 0.000 2.017 70 L HA -0.189 4.157 4.340 0.010 0.000 0.208 70 L C 2.314 179.179 176.870 -0.007 0.000 1.073 70 L CA 1.474 56.321 54.840 0.012 0.000 0.745 70 L CB -0.271 41.817 42.059 0.048 0.000 0.894 70 L HN -0.042 nan 8.230 nan 0.000 0.432 71 A N -0.190 122.619 122.820 -0.019 0.000 1.940 71 A HA -0.298 4.028 4.320 0.010 0.000 0.219 71 A C 2.345 179.919 177.584 -0.016 0.000 1.176 71 A CA 2.157 54.179 52.037 -0.025 0.000 0.631 71 A CB -0.481 18.509 19.000 -0.016 0.000 0.814 71 A HN 0.465 nan 8.150 nan 0.000 0.446 72 K N -0.697 119.696 120.400 -0.013 0.000 2.031 72 K HA -0.086 4.240 4.320 0.010 0.000 0.205 72 K C 2.356 178.948 176.600 -0.013 0.000 1.049 72 K CA 1.289 57.568 56.287 -0.014 0.000 0.939 72 K CB -0.235 32.256 32.500 -0.015 0.000 0.717 72 K HN 0.397 nan 8.250 nan 0.000 0.438 73 S N 0.432 116.126 115.700 -0.010 0.000 2.419 73 S HA -0.075 4.401 4.470 0.010 0.000 0.235 73 S C 1.534 176.131 174.600 -0.006 0.000 1.019 73 S CA 0.972 59.170 58.200 -0.004 0.000 0.982 73 S CB -0.082 63.121 63.200 0.006 0.000 0.789 73 S HN 0.260 nan 8.310 nan 0.000 0.490 74 R N 0.169 120.660 120.500 -0.015 0.000 2.391 74 R HA 0.158 4.504 4.340 0.010 0.000 0.249 74 R C 1.150 177.438 176.300 -0.020 0.000 0.957 74 R CA 0.540 56.625 56.100 -0.025 0.000 1.093 74 R CB -0.325 29.943 30.300 -0.053 0.000 1.156 74 R HN 0.487 nan 8.270 nan 0.000 0.526 75 G N 1.118 109.912 108.800 -0.011 0.000 2.295 75 G HA2 -0.254 3.712 3.960 0.010 0.000 0.287 75 G HA3 -0.254 3.712 3.960 0.010 0.000 0.287 75 G C 0.874 175.781 174.900 0.012 0.000 1.055 75 G CA 0.400 45.498 45.100 -0.002 0.000 0.922 75 G HN 0.219 nan 8.290 nan 0.000 0.503 76 V N -0.424 119.497 119.914 0.013 0.000 2.287 76 V HA -0.213 3.913 4.120 0.010 0.000 0.248 76 V C 2.638 178.787 176.094 0.092 0.000 1.053 76 V CA 2.960 65.297 62.300 0.062 0.000 1.027 76 V CB -0.450 31.414 31.823 0.069 0.000 0.646 76 V HN 0.675 nan 8.190 nan 0.000 0.447 77 E N -0.118 120.087 120.200 0.008 0.000 2.051 77 E HA -0.208 4.148 4.350 0.010 0.000 0.192 77 E C 2.300 178.870 176.600 -0.050 0.000 0.991 77 E CA 1.443 57.804 56.400 -0.066 0.000 0.799 77 E CB -0.383 29.259 29.700 -0.095 0.000 0.748 77 E HN 0.600 nan 8.360 nan 0.000 0.449 78 A N 1.073 123.884 122.820 -0.015 0.000 1.902 78 A HA -0.104 4.222 4.320 0.010 0.000 0.217 78 A C 2.343 179.957 177.584 0.050 0.000 1.181 78 A CA 1.646 53.680 52.037 -0.005 0.000 0.623 78 A CB -0.656 18.344 19.000 -0.001 0.000 0.818 78 A HN 0.311 nan 8.150 nan 0.000 0.443 79 A N -0.246 122.641 122.820 0.112 0.000 1.902 79 A HA -0.171 4.155 4.320 0.010 0.000 0.217 79 A C 2.259 180.077 177.584 0.391 0.000 1.181 79 A CA 1.713 53.890 52.037 0.234 0.000 0.623 79 A CB -0.530 18.593 19.000 0.205 0.000 0.818 79 A HN 0.560 nan 8.150 nan 0.000 0.443 80 R N -0.518 120.184 120.500 0.336 0.000 2.080 80 R HA -0.213 4.133 4.340 0.010 0.000 0.236 80 R C 2.074 178.393 176.300 0.031 0.000 1.137 80 R CA 1.987 58.171 56.100 0.140 0.000 0.943 80 R CB -0.324 29.841 30.300 -0.226 0.000 0.846 80 R HN 0.433 nan 8.270 nan 0.000 0.431 81 E N 0.342 120.502 120.200 -0.066 0.000 2.097 81 E HA -0.137 4.219 4.350 0.010 0.000 0.196 81 E C 1.983 178.586 176.600 0.006 0.000 1.000 81 E CA 1.924 58.274 56.400 -0.083 0.000 0.804 81 E CB -0.176 29.458 29.700 -0.110 0.000 0.740 81 E HN 0.267 nan 8.360 nan 0.000 0.454 82 S N -0.208 115.512 115.700 0.034 0.000 2.382 82 S HA -0.179 4.297 4.470 0.010 0.000 0.228 82 S C 1.864 176.466 174.600 0.002 0.000 1.027 82 S CA 1.371 59.587 58.200 0.027 0.000 0.991 82 S CB -0.257 62.978 63.200 0.057 0.000 0.823 82 S HN 0.372 nan 8.310 nan 0.000 0.469 83 M N 0.289 119.903 119.600 0.023 0.000 2.064 83 M HA -0.095 4.391 4.480 0.010 0.000 0.260 83 M C 1.534 177.703 176.300 -0.218 0.000 1.073 83 M CA 1.757 56.976 55.300 -0.134 0.000 1.124 83 M CB -0.273 32.166 32.600 -0.267 0.000 1.326 83 M HN 0.252 nan 8.290 nan 0.000 0.410 84 F N 1.260 121.046 119.950 -0.272 0.000 2.171 84 F HA -0.176 4.357 4.527 0.010 0.000 0.300 84 F C 1.981 177.644 175.800 -0.227 0.000 1.090 84 F CA 1.246 59.090 58.000 -0.261 0.000 1.293 84 F CB -0.841 38.010 39.000 -0.249 0.000 1.013 84 F HN 0.320 nan 8.300 nan 0.000 0.486 85 N N -0.061 118.632 118.700 -0.011 0.000 2.521 85 N HA 0.047 4.793 4.740 0.010 0.000 0.188 85 N C 1.715 177.147 175.510 -0.130 0.000 1.146 85 N CA 1.053 54.062 53.050 -0.069 0.000 0.893 85 N CB -0.097 38.357 38.487 -0.054 0.000 0.975 85 N HN 0.365 nan 8.380 nan 0.000 0.451 86 G N 0.727 109.414 108.800 -0.188 0.000 2.143 86 G HA2 -0.285 3.681 3.960 0.010 0.000 0.249 86 G HA3 -0.285 3.681 3.960 0.010 0.000 0.249 86 G C -0.129 174.673 174.900 -0.164 0.000 0.981 86 G CA -0.098 44.858 45.100 -0.241 0.000 0.665 86 G HN 0.418 nan 8.290 nan 0.000 0.528 87 E N 0.300 120.436 120.200 -0.107 0.000 2.398 87 E HA 0.305 4.661 4.350 0.010 0.000 0.263 87 E C 0.466 177.039 176.600 -0.045 0.000 1.046 87 E CA -0.090 56.276 56.400 -0.057 0.000 0.908 87 E CB 0.442 30.126 29.700 -0.026 0.000 0.963 87 E HN 0.311 nan 8.360 nan 0.000 0.431 88 K N 3.345 123.741 120.400 -0.008 0.000 2.243 88 K HA 0.056 4.382 4.320 0.010 0.000 0.232 88 K C 1.054 177.684 176.600 0.050 0.000 1.237 88 K CA 0.006 56.307 56.287 0.024 0.000 1.161 88 K CB -0.534 31.995 32.500 0.049 0.000 1.505 88 K HN 0.525 nan 8.250 nan 0.000 0.271 89 I N -2.004 118.590 120.570 0.041 0.000 2.830 89 I HA -0.128 4.047 4.170 0.010 0.000 0.263 89 I C 0.686 176.898 176.117 0.158 0.000 1.230 89 I CA 0.697 62.055 61.300 0.096 0.000 1.480 89 I CB -0.146 37.925 38.000 0.117 0.000 1.095 89 I HN 0.307 nan 8.210 nan 0.000 0.455 90 N N 2.282 121.070 118.700 0.147 0.000 2.819 90 N HA 0.003 4.749 4.740 0.010 0.000 0.284 90 N C 1.423 177.057 175.510 0.205 0.000 1.196 90 N CA 0.394 53.586 53.050 0.237 0.000 1.114 90 N CB 0.453 39.076 38.487 0.226 0.000 1.437 90 N HN 0.456 nan 8.380 nan 0.000 0.518 91 S N 1.236 117.052 115.700 0.194 0.000 2.359 91 S HA -0.287 4.189 4.470 0.010 0.000 0.223 91 S C 2.126 176.837 174.600 0.186 0.000 1.039 91 S CA 2.039 60.336 58.200 0.161 0.000 1.042 91 S CB -1.218 62.062 63.200 0.135 0.000 0.915 91 S HN 0.694 nan 8.310 nan 0.000 0.439 92 T N 0.209 114.909 114.554 0.245 0.000 2.822 92 T HA -0.099 4.257 4.350 0.010 0.000 0.270 92 T C 1.384 176.316 174.700 0.386 0.000 1.064 92 T CA 1.592 63.879 62.100 0.311 0.000 1.131 92 T CB -0.553 68.620 68.868 0.509 0.000 0.858 92 T HN 0.687 nan 8.240 nan 0.000 0.483 93 E N 0.355 120.759 120.200 0.341 0.000 2.526 93 E HA 0.142 4.497 4.350 0.010 0.000 0.208 93 E C 0.031 176.749 176.600 0.198 0.000 0.997 93 E CA 0.031 56.606 56.400 0.293 0.000 0.961 93 E CB 0.255 30.085 29.700 0.217 0.000 1.030 93 E HN 0.431 nan 8.360 nan 0.000 0.483 94 D N 1.548 122.053 120.400 0.176 0.000 2.686 94 D HA -0.195 4.451 4.640 0.010 0.000 0.235 94 D C -0.728 175.649 176.300 0.128 0.000 1.160 94 D CA 0.876 54.956 54.000 0.133 0.000 0.645 94 D CB -0.672 40.196 40.800 0.113 0.000 1.039 94 D HN 0.083 nan 8.370 nan 0.000 0.423 95 R N -0.485 120.099 120.500 0.141 0.000 2.892 95 R HA 0.881 5.227 4.340 0.010 0.000 0.265 95 R C -0.060 176.312 176.300 0.120 0.000 1.025 95 R CA -0.214 55.976 56.100 0.150 0.000 0.982 95 R CB 1.537 31.941 30.300 0.173 0.000 1.185 95 R HN 0.143 nan 8.270 nan 0.000 0.484 96 A N 0.889 123.791 122.820 0.137 0.000 2.304 96 A HA 0.477 4.802 4.320 0.010 0.000 0.271 96 A C -0.659 176.948 177.584 0.038 0.000 1.091 96 A CA -0.423 51.631 52.037 0.029 0.000 0.812 96 A CB 0.831 19.786 19.000 -0.074 0.000 1.056 96 A HN 0.398 nan 8.150 nan 0.000 0.489 97 V N 2.422 122.239 119.914 -0.162 0.000 2.289 97 V HA 0.273 4.399 4.120 0.010 0.000 0.272 97 V C -0.430 175.425 176.094 -0.399 0.000 1.026 97 V CA 0.190 62.305 62.300 -0.308 0.000 0.807 97 V CB 0.217 31.556 31.823 -0.807 0.000 1.044 97 V HN 0.675 nan 8.190 nan 0.000 0.443 98 L N 4.944 126.069 121.223 -0.162 0.000 2.784 98 L HA 0.353 4.699 4.340 0.010 0.000 0.241 98 L C 1.246 178.090 176.870 -0.043 0.000 1.352 98 L CA -0.293 54.350 54.840 -0.328 0.000 0.911 98 L CB 0.167 41.800 42.059 -0.711 0.000 1.227 98 L HN 0.849 nan 8.230 nan 0.000 0.501 99 H N -1.995 117.075 119.070 -0.000 0.000 2.548 99 H HA -0.015 4.547 4.556 0.010 0.000 0.268 99 H C 1.735 177.008 175.328 -0.093 0.000 0.975 99 H CA 0.826 56.936 56.048 0.103 0.000 1.195 99 H CB -0.246 29.616 29.762 0.167 0.000 1.397 99 H HN 0.296 nan 8.280 nan 0.000 0.572 100 V N -1.634 118.030 119.914 -0.415 0.000 2.809 100 V HA 0.078 4.203 4.120 0.010 0.000 0.256 100 V C 2.436 178.401 176.094 -0.215 0.000 1.080 100 V CA 0.992 63.075 62.300 -0.362 0.000 1.102 100 V CB -0.860 30.517 31.823 -0.743 0.000 0.705 100 V HN 0.553 nan 8.190 nan 0.000 0.475 101 A N 0.947 123.641 122.820 -0.210 0.000 1.929 101 A HA 0.085 4.411 4.320 0.010 0.000 0.216 101 A C 2.173 179.768 177.584 0.018 0.000 1.176 101 A CA 1.659 53.606 52.037 -0.150 0.000 0.628 101 A CB -0.583 18.224 19.000 -0.323 0.000 0.816 101 A HN 0.552 nan 8.150 nan 0.000 0.444 102 L N -0.439 120.886 121.223 0.171 0.000 2.191 102 L HA -0.165 4.180 4.340 0.010 0.000 0.212 102 L C 2.421 179.367 176.870 0.127 0.000 1.103 102 L CA 1.688 56.691 54.840 0.273 0.000 0.769 102 L CB -0.357 41.949 42.059 0.410 0.000 0.908 102 L HN 0.605 nan 8.230 nan 0.000 0.438 103 R N -0.902 119.598 120.500 -0.001 0.000 2.509 103 R HA 0.084 4.429 4.340 0.010 0.000 0.300 103 R C 0.468 176.643 176.300 -0.208 0.000 0.985 103 R CA -0.226 55.821 56.100 -0.088 0.000 1.092 103 R CB -0.465 29.729 30.300 -0.178 0.000 1.237 103 R HN 0.020 nan 8.270 nan 0.000 0.546 104 N N 1.767 120.338 118.700 -0.215 0.000 2.744 104 N HA 0.006 4.752 4.740 0.010 0.000 0.290 104 N C 0.451 175.651 175.510 -0.518 0.000 1.206 104 N CA -0.144 52.660 53.050 -0.409 0.000 1.119 104 N CB 0.618 39.012 38.487 -0.155 0.000 1.449 104 N HN 0.122 nan 8.380 nan 0.000 0.514 105 R N 0.476 120.446 120.500 -0.883 0.000 2.152 105 R HA 0.041 4.387 4.340 0.010 0.000 0.232 105 R C 1.539 177.720 176.300 -0.200 0.000 1.117 105 R CA 1.053 56.918 56.100 -0.392 0.000 0.981 105 R CB -0.039 30.135 30.300 -0.210 0.000 0.870 105 R HN 0.399 nan 8.270 nan 0.000 0.451 106 S N 0.678 116.261 115.700 -0.195 0.000 2.447 106 S HA -0.027 4.449 4.470 0.010 0.000 0.233 106 S C 0.378 174.974 174.600 -0.008 0.000 1.006 106 S CA 0.712 58.935 58.200 0.039 0.000 0.957 106 S CB -0.113 63.200 63.200 0.188 0.000 0.773 106 S HN 0.412 nan 8.310 nan 0.000 0.507 107 N N 0.700 119.364 118.700 -0.059 0.000 2.782 107 N HA -0.121 4.625 4.740 0.010 0.000 0.251 107 N C -0.827 174.665 175.510 -0.030 0.000 1.101 107 N CA 0.865 53.890 53.050 -0.042 0.000 0.764 107 N CB -2.025 36.451 38.487 -0.019 0.000 1.122 107 N HN 0.346 nan 8.380 nan 0.000 0.561 108 T N 2.863 117.406 114.554 -0.018 0.000 2.829 108 T HA 0.155 4.510 4.350 0.010 0.000 0.293 108 T C -1.849 172.823 174.700 -0.046 0.000 0.970 108 T CA -0.465 61.624 62.100 -0.019 0.000 1.168 108 T CB 0.994 69.862 68.868 -0.001 0.000 0.911 108 T HN 0.112 nan 8.240 nan 0.000 0.535 109 P HA 0.160 nan 4.420 nan 0.000 0.265 109 P C -0.686 176.555 177.300 -0.099 0.000 1.187 109 P CA 0.088 63.143 63.100 -0.075 0.000 0.766 109 P CB 0.525 32.188 31.700 -0.062 0.000 0.820 110 I N 2.485 122.969 120.570 -0.144 0.000 2.468 110 I HA 0.210 4.386 4.170 0.010 0.000 0.284 110 I C -0.250 175.739 176.117 -0.213 0.000 1.038 110 I CA -1.090 60.094 61.300 -0.193 0.000 1.083 110 I CB 2.167 40.003 38.000 -0.273 0.000 1.223 110 I HN -0.010 nan 8.210 nan 0.000 0.443 111 V N 6.580 126.389 119.914 -0.173 0.000 2.394 111 V HA 0.292 4.418 4.120 0.010 0.000 0.282 111 V C 0.276 176.273 176.094 -0.162 0.000 1.031 111 V CA -0.718 61.492 62.300 -0.150 0.000 0.881 111 V CB 1.676 33.440 31.823 -0.099 0.000 0.982 111 V HN 0.542 nan 8.190 nan 0.000 0.451 112 V N 0.341 120.162 119.914 -0.156 0.000 2.225 112 V HA 0.619 4.745 4.120 0.010 0.000 0.264 112 V C -0.347 175.720 176.094 -0.045 0.000 1.067 112 V CA -0.504 61.722 62.300 -0.123 0.000 0.903 112 V CB -0.172 31.575 31.823 -0.127 0.000 1.136 112 V HN 0.896 nan 8.190 nan 0.000 0.456 113 D N 3.268 123.647 120.400 -0.034 0.000 2.838 113 D HA -0.019 4.626 4.640 0.010 0.000 0.237 113 D C 1.180 177.472 176.300 -0.013 0.000 1.059 113 D CA 1.684 55.678 54.000 -0.009 0.000 0.763 113 D CB -1.318 39.492 40.800 0.017 0.000 1.070 113 D HN 1.776 nan 8.370 nan 0.000 0.437 114 G N 0.250 109.034 108.800 -0.026 0.000 2.283 114 G HA2 -0.336 3.630 3.960 0.010 0.000 0.280 114 G HA3 -0.336 3.630 3.960 0.010 0.000 0.280 114 G C 0.239 175.122 174.900 -0.029 0.000 1.029 114 G CA 0.981 46.065 45.100 -0.026 0.000 0.840 114 G HN 0.572 nan 8.290 nan 0.000 0.505 115 K N -0.105 120.269 120.400 -0.042 0.000 2.581 115 K HA 0.432 4.757 4.320 0.010 0.000 0.249 115 K C -0.776 175.777 176.600 -0.078 0.000 0.966 115 K CA -0.821 55.439 56.287 -0.045 0.000 0.811 115 K CB 1.291 33.776 32.500 -0.025 0.000 1.223 115 K HN 0.086 nan 8.250 nan 0.000 0.438 116 D N 2.721 123.074 120.400 -0.078 0.000 2.424 116 D HA -0.006 4.640 4.640 0.010 0.000 0.244 116 D C 0.548 176.769 176.300 -0.132 0.000 1.134 116 D CA 0.118 54.054 54.000 -0.107 0.000 0.881 116 D CB 1.333 42.085 40.800 -0.080 0.000 1.191 116 D HN 0.236 nan 8.370 nan 0.000 0.445 117 V N 4.213 124.007 119.914 -0.200 0.000 2.788 117 V HA -0.150 3.976 4.120 0.010 0.000 0.251 117 V C 2.070 178.045 176.094 -0.198 0.000 1.068 117 V CA 0.795 62.947 62.300 -0.247 0.000 1.090 117 V CB -0.351 31.203 31.823 -0.449 0.000 0.710 117 V HN 0.653 nan 8.190 nan 0.000 0.467 118 M N -0.135 119.378 119.600 -0.145 0.000 2.082 118 M HA -0.139 4.347 4.480 0.010 0.000 0.258 118 M C 0.057 176.337 176.300 -0.033 0.000 1.069 118 M CA 2.143 57.396 55.300 -0.078 0.000 1.102 118 M CB -2.741 29.822 32.600 -0.063 0.000 1.336 118 M HN 0.247 nan 8.290 nan 0.000 0.404 119 P HA -0.200 nan 4.420 nan 0.000 0.215 119 P C 1.254 178.574 177.300 0.035 0.000 1.157 119 P CA 1.675 64.779 63.100 0.006 0.000 0.874 119 P CB -0.319 31.379 31.700 -0.002 0.000 0.790 120 E N -0.854 119.337 120.200 -0.015 0.000 2.274 120 E HA -0.081 4.275 4.350 0.010 0.000 0.194 120 E C 1.670 178.351 176.600 0.135 0.000 0.996 120 E CA 0.857 57.284 56.400 0.045 0.000 0.840 120 E CB -0.951 28.692 29.700 -0.095 0.000 0.772 120 E HN 0.039 nan 8.360 nan 0.000 0.491 121 V N 2.199 122.124 119.914 0.017 0.000 2.323 121 V HA -0.205 3.921 4.120 0.010 0.000 0.244 121 V C 1.823 178.095 176.094 0.298 0.000 1.041 121 V CA 1.858 64.298 62.300 0.233 0.000 1.025 121 V CB -0.543 31.374 31.823 0.156 0.000 0.656 121 V HN 0.334 nan 8.190 nan 0.000 0.451 122 N N 0.282 119.094 118.700 0.187 0.000 2.270 122 N HA -0.140 4.605 4.740 0.010 0.000 0.181 122 N C 1.757 177.387 175.510 0.200 0.000 1.016 122 N CA 0.980 54.142 53.050 0.186 0.000 0.870 122 N CB -0.327 38.232 38.487 0.121 0.000 0.979 122 N HN 0.359 nan 8.380 nan 0.000 0.431 123 K N 1.450 121.965 120.400 0.193 0.000 2.009 123 K HA -0.035 4.291 4.320 0.010 0.000 0.210 123 K C 1.757 178.488 176.600 0.218 0.000 1.049 123 K CA 1.068 57.462 56.287 0.179 0.000 0.929 123 K CB -0.592 32.012 32.500 0.173 0.000 0.714 123 K HN -0.071 nan 8.250 nan 0.000 0.440 124 V N 1.053 121.153 119.914 0.312 0.000 2.358 124 V HA -0.207 3.918 4.120 0.010 0.000 0.246 124 V C 2.394 178.695 176.094 0.346 0.000 1.047 124 V CA 1.750 64.247 62.300 0.328 0.000 1.035 124 V CB -0.439 31.625 31.823 0.401 0.000 0.658 124 V HN 0.283 nan 8.190 nan 0.000 0.452 125 L N -0.173 121.277 121.223 0.378 0.000 2.042 125 L HA -0.240 4.105 4.340 0.010 0.000 0.210 125 L C 2.349 179.399 176.870 0.301 0.000 1.076 125 L CA 1.897 57.019 54.840 0.470 0.000 0.749 125 L CB -0.661 41.680 42.059 0.470 0.000 0.893 125 L HN 0.349 nan 8.230 nan 0.000 0.432 126 D N -0.228 120.285 120.400 0.189 0.000 2.104 126 D HA -0.224 4.422 4.640 0.010 0.000 0.194 126 D C 2.136 178.450 176.300 0.023 0.000 0.994 126 D CA 1.160 55.195 54.000 0.057 0.000 0.830 126 D CB -0.052 40.797 40.800 0.082 0.000 0.959 126 D HN 0.125 nan 8.370 nan 0.000 0.452 127 K N -0.196 120.276 120.400 0.120 0.000 2.209 127 K HA -0.103 4.223 4.320 0.010 0.000 0.204 127 K C 1.963 178.744 176.600 0.302 0.000 1.048 127 K CA 0.826 57.209 56.287 0.160 0.000 0.940 127 K CB -0.009 32.560 32.500 0.116 0.000 0.729 127 K HN 0.150 nan 8.250 nan 0.000 0.451 128 M N 0.241 120.002 119.600 0.268 0.000 2.156 128 M HA -0.141 4.345 4.480 0.010 0.000 0.264 128 M C 2.300 178.541 176.300 -0.099 0.000 1.067 128 M CA 1.496 56.916 55.300 0.200 0.000 1.131 128 M CB -0.154 32.614 32.600 0.281 0.000 1.368 128 M HN 0.053 nan 8.290 nan 0.000 0.416 129 K N 0.661 120.675 120.400 -0.643 0.000 2.057 129 K HA -0.128 4.198 4.320 0.010 0.000 0.207 129 K C 1.937 178.375 176.600 -0.271 0.000 1.049 129 K CA 1.462 57.205 56.287 -0.906 0.000 0.931 129 K CB -0.079 31.714 32.500 -1.178 0.000 0.714 129 K HN 0.261 nan 8.250 nan 0.000 0.440 130 A N 0.658 123.417 122.820 -0.102 0.000 1.877 130 A HA -0.176 4.150 4.320 0.010 0.000 0.216 130 A C 2.018 179.671 177.584 0.116 0.000 1.186 130 A CA 1.460 53.515 52.037 0.030 0.000 0.620 130 A CB -0.826 18.224 19.000 0.083 0.000 0.822 130 A HN 0.515 nan 8.150 nan 0.000 0.443 131 F N 0.104 120.085 119.950 0.051 0.000 2.113 131 F HA -0.180 4.353 4.527 0.009 0.000 0.297 131 F C 2.583 178.353 175.800 -0.051 0.000 1.103 131 F CA 1.274 59.310 58.000 0.060 0.000 1.248 131 F CB -0.859 38.253 39.000 0.186 0.000 0.999 131 F HN 0.384 nan 8.300 nan 0.000 0.475 132 C N 0.887 120.139 119.300 -0.079 0.000 2.393 132 C HA -0.228 4.238 4.460 0.010 0.000 0.276 132 C C 2.855 177.738 174.990 -0.177 0.000 1.215 132 C CA 1.670 60.587 59.018 -0.169 0.000 1.743 132 C CB -1.294 26.433 27.740 -0.022 0.000 2.044 132 C HN 0.566 nan 8.230 nan 0.000 0.464 133 Q N 0.293 120.030 119.800 -0.105 0.000 2.181 133 Q HA -0.137 4.209 4.340 0.010 0.000 0.205 133 Q C 2.417 178.375 176.000 -0.071 0.000 0.980 133 Q CA 1.577 57.342 55.803 -0.064 0.000 0.862 133 Q CB -0.435 28.283 28.738 -0.032 0.000 0.905 133 Q HN 0.734 nan 8.270 nan 0.000 0.429 134 R N -0.737 119.705 120.500 -0.097 0.000 2.073 134 R HA -0.048 4.298 4.340 0.010 0.000 0.229 134 R C 2.370 178.626 176.300 -0.073 0.000 1.120 134 R CA 1.306 57.386 56.100 -0.034 0.000 0.967 134 R CB -0.209 30.140 30.300 0.082 0.000 0.862 134 R HN 0.067 nan 8.270 nan 0.000 0.436 135 V N 1.338 121.069 119.914 -0.304 0.000 2.379 135 V HA -0.184 3.942 4.120 0.010 0.000 0.245 135 V C 2.305 178.315 176.094 -0.140 0.000 1.044 135 V CA 1.586 63.713 62.300 -0.289 0.000 1.036 135 V CB -0.522 30.937 31.823 -0.606 0.000 0.664 135 V HN 0.286 nan 8.190 nan 0.000 0.453 136 R N 1.264 121.684 120.500 -0.133 0.000 2.075 136 R HA -0.096 4.249 4.340 0.010 0.000 0.232 136 R C 2.590 178.873 176.300 -0.028 0.000 1.126 136 R CA 1.672 57.732 56.100 -0.066 0.000 0.963 136 R CB -0.858 29.409 30.300 -0.054 0.000 0.858 136 R HN 0.684 nan 8.270 nan 0.000 0.435 137 S N -0.370 115.317 115.700 -0.022 0.000 2.447 137 S HA -0.009 4.466 4.470 0.010 0.000 0.233 137 S C 1.551 176.159 174.600 0.013 0.000 1.006 137 S CA 1.020 59.219 58.200 -0.000 0.000 0.957 137 S CB 0.052 63.255 63.200 0.005 0.000 0.773 137 S HN 0.570 nan 8.310 nan 0.000 0.507 138 G N 0.881 109.693 108.800 0.020 0.000 2.159 138 G HA2 -0.242 3.724 3.960 0.010 0.000 0.227 138 G HA3 -0.242 3.724 3.960 0.010 0.000 0.227 138 G C 0.475 175.408 174.900 0.055 0.000 0.986 138 G CA 0.441 45.565 45.100 0.040 0.000 0.651 138 G HN 0.503 nan 8.290 nan 0.000 0.523 139 D N -0.645 119.790 120.400 0.059 0.000 2.123 139 D HA -0.044 4.601 4.640 0.010 0.000 0.200 139 D C 0.830 177.184 176.300 0.090 0.000 0.976 139 D CA 0.384 54.421 54.000 0.061 0.000 0.831 139 D CB -0.037 40.799 40.800 0.059 0.000 0.974 139 D HN 0.397 nan 8.370 nan 0.000 0.469 140 W N 2.795 124.057 121.300 -0.063 0.000 2.356 140 W HA 0.267 4.933 4.660 0.010 0.000 0.311 140 W C -0.410 176.086 176.519 -0.038 0.000 1.328 140 W CA -0.322 56.987 57.345 -0.059 0.000 1.251 140 W CB 0.369 29.743 29.460 -0.143 0.000 1.280 140 W HN -0.150 nan 8.180 nan 0.000 0.524 141 K N 4.451 124.788 120.400 -0.105 0.000 2.328 141 K HA 0.784 5.110 4.320 0.010 0.000 0.246 141 K C -0.002 176.596 176.600 -0.003 0.000 0.955 141 K CA -0.777 55.526 56.287 0.027 0.000 0.817 141 K CB 1.096 33.609 32.500 0.022 0.000 1.208 141 K HN 0.343 nan 8.250 nan 0.000 0.432 142 G N 0.331 109.206 108.800 0.124 0.000 2.539 142 G HA2 0.128 4.093 3.960 0.010 0.000 0.258 142 G HA3 0.128 4.093 3.960 0.010 0.000 0.258 142 G C -0.749 174.360 174.900 0.349 0.000 1.202 142 G CA -0.829 44.382 45.100 0.185 0.000 0.851 142 G HN 0.672 nan 8.290 nan 0.000 0.556 143 Y N 1.159 121.603 120.300 0.241 0.000 3.168 143 Y HA 0.066 4.622 4.550 0.010 0.000 0.373 143 Y C 1.646 177.628 175.900 0.136 0.000 1.073 143 Y CA 0.162 58.353 58.100 0.152 0.000 2.070 143 Y CB -0.130 38.434 38.460 0.173 0.000 2.252 143 Y HN 0.649 nan 8.280 nan 0.000 0.404 144 T N -5.818 108.867 114.554 0.220 0.000 3.207 144 T HA 0.210 4.566 4.350 0.010 0.000 0.277 144 T C 1.294 176.043 174.700 0.082 0.000 0.865 144 T CA 0.230 62.407 62.100 0.129 0.000 0.857 144 T CB 0.558 69.522 68.868 0.160 0.000 1.240 144 T HN 0.387 nan 8.240 nan 0.000 0.618 145 G N 2.056 110.910 108.800 0.089 0.000 2.175 145 G HA2 -0.237 3.729 3.960 0.010 0.000 0.244 145 G HA3 -0.237 3.729 3.960 0.010 0.000 0.244 145 G C -0.082 174.859 174.900 0.068 0.000 0.982 145 G CA 0.084 45.215 45.100 0.052 0.000 0.641 145 G HN 0.657 nan 8.290 nan 0.000 0.527 146 K N 1.850 122.311 120.400 0.103 0.000 2.218 146 K HA 0.495 4.820 4.320 0.010 0.000 0.276 146 K C 1.243 177.914 176.600 0.118 0.000 1.022 146 K CA 0.185 56.535 56.287 0.104 0.000 0.946 146 K CB 0.816 33.388 32.500 0.119 0.000 1.000 146 K HN 0.351 nan 8.250 nan 0.000 0.468 147 T N -0.492 114.120 114.554 0.097 0.000 2.667 147 T HA 0.241 4.597 4.350 0.010 0.000 0.305 147 T C 0.635 175.405 174.700 0.117 0.000 1.022 147 T CA -0.478 61.682 62.100 0.100 0.000 0.995 147 T CB 0.433 69.343 68.868 0.070 0.000 1.026 147 T HN 0.353 nan 8.240 nan 0.000 0.527 148 I N 1.586 122.216 120.570 0.101 0.000 2.339 148 I HA 0.222 4.398 4.170 0.010 0.000 0.290 148 I C 1.538 177.684 176.117 0.048 0.000 0.994 148 I CA -0.577 60.774 61.300 0.084 0.000 1.191 148 I CB 1.983 40.016 38.000 0.056 0.000 1.343 148 I HN 1.030 nan 8.210 nan 0.000 0.458 149 T N 0.314 114.907 114.554 0.064 0.000 3.033 149 T HA 0.178 4.533 4.350 0.010 0.000 0.248 149 T C 0.232 174.975 174.700 0.072 0.000 1.040 149 T CA 0.207 62.347 62.100 0.067 0.000 1.133 149 T CB 0.011 68.931 68.868 0.088 0.000 0.895 149 T HN 0.417 nan 8.240 nan 0.000 0.465 150 D N 0.339 120.772 120.400 0.055 0.000 2.619 150 D HA 0.641 5.287 4.640 0.010 0.000 0.241 150 D C -1.483 174.772 176.300 -0.076 0.000 1.087 150 D CA -0.489 53.556 54.000 0.076 0.000 0.851 150 D CB 2.614 43.499 40.800 0.141 0.000 1.474 150 D HN 0.039 nan 8.370 nan 0.000 0.478 151 V N 2.573 122.450 119.914 -0.061 0.000 2.448 151 V HA 0.453 4.579 4.120 0.010 0.000 0.295 151 V C -0.676 175.265 176.094 -0.254 0.000 1.025 151 V CA -0.652 61.520 62.300 -0.212 0.000 0.859 151 V CB 1.288 32.993 31.823 -0.197 0.000 0.988 151 V HN 0.419 nan 8.190 nan 0.000 0.431 152 I N 4.992 125.285 120.570 -0.461 0.000 2.382 152 I HA 0.352 4.527 4.170 0.010 0.000 0.285 152 I C 0.220 176.134 176.117 -0.340 0.000 1.007 152 I CA -0.082 60.956 61.300 -0.436 0.000 1.142 152 I CB 1.341 38.951 38.000 -0.650 0.000 1.289 152 I HN 0.510 nan 8.210 nan 0.000 0.453 153 N N 7.505 125.951 118.700 -0.424 0.000 2.444 153 N HA 0.398 5.144 4.740 0.010 0.000 0.271 153 N C -1.041 174.368 175.510 -0.168 0.000 1.069 153 N CA -0.167 52.681 53.050 -0.338 0.000 0.965 153 N CB 1.046 39.207 38.487 -0.542 0.000 1.092 153 N HN 0.478 nan 8.380 nan 0.000 0.476 154 I N 2.741 123.269 120.570 -0.069 0.000 2.390 154 I HA 0.453 4.629 4.170 0.010 0.000 0.283 154 I C 0.514 176.609 176.117 -0.037 0.000 1.016 154 I CA -0.579 60.701 61.300 -0.033 0.000 1.151 154 I CB 1.534 39.534 38.000 0.001 0.000 1.293 154 I HN 0.536 nan 8.210 nan 0.000 0.458 155 G N 6.040 114.833 108.800 -0.011 0.000 2.506 155 G HA2 0.650 4.616 3.960 0.010 0.000 0.292 155 G HA3 0.650 4.616 3.960 0.010 0.000 0.292 155 G C -2.081 172.831 174.900 0.021 0.000 1.425 155 G CA -0.434 44.661 45.100 -0.007 0.000 0.788 155 G HN 0.450 nan 8.290 nan 0.000 0.490 156 I N -0.454 120.122 120.570 0.009 0.000 2.969 156 I HA 0.646 4.822 4.170 0.010 0.000 0.307 156 I C 1.090 177.207 176.117 -0.001 0.000 1.149 156 I CA 0.712 62.020 61.300 0.014 0.000 1.008 156 I CB 2.015 40.019 38.000 0.007 0.000 1.232 156 I HN 1.757 nan 8.210 nan 0.000 0.435 157 G N 3.542 112.333 108.800 -0.015 0.000 2.629 157 G HA2 -0.351 3.615 3.960 0.010 0.000 0.313 157 G HA3 -0.351 3.615 3.960 0.010 0.000 0.313 157 G C 0.913 175.780 174.900 -0.055 0.000 1.217 157 G CA 0.533 45.606 45.100 -0.045 0.000 0.994 157 G HN 1.292 nan 8.290 nan 0.000 0.549 158 G N -0.616 108.153 108.800 -0.052 0.000 2.448 158 G HA2 0.130 4.095 3.960 0.010 0.000 0.219 158 G HA3 0.130 4.095 3.960 0.010 0.000 0.219 158 G C 1.620 176.506 174.900 -0.024 0.000 1.127 158 G CA 1.817 46.887 45.100 -0.050 0.000 0.766 158 G HN 1.234 nan 8.290 nan 0.000 0.552 159 S N -0.302 115.398 115.700 -0.000 0.000 2.685 159 S HA 0.250 4.726 4.470 0.010 0.000 0.240 159 S C 0.749 175.359 174.600 0.018 0.000 0.967 159 S CA 0.550 58.750 58.200 0.001 0.000 1.009 159 S CB 0.150 63.369 63.200 0.032 0.000 0.776 159 S HN 0.635 nan 8.310 nan 0.000 0.467 160 D N -0.662 119.752 120.400 0.022 0.000 2.181 160 D HA 0.084 4.730 4.640 0.010 0.000 0.282 160 D C 1.443 177.755 176.300 0.021 0.000 1.244 160 D CA -0.271 53.774 54.000 0.075 0.000 1.190 160 D CB -0.594 40.254 40.800 0.080 0.000 1.845 160 D HN 0.076 nan 8.370 nan 0.000 0.485 161 L N 1.500 122.713 121.223 -0.018 0.000 2.012 161 L HA 0.134 4.479 4.340 0.010 0.000 0.210 161 L C 2.258 179.122 176.870 -0.009 0.000 1.073 161 L CA 2.634 57.458 54.840 -0.027 0.000 0.748 161 L CB -1.497 40.540 42.059 -0.036 0.000 0.891 161 L HN 0.372 nan 8.230 nan 0.000 0.431 162 G N -0.083 108.750 108.800 0.054 0.000 2.480 162 G HA2 -0.234 3.732 3.960 0.010 0.000 0.216 162 G HA3 -0.234 3.732 3.960 0.010 0.000 0.216 162 G C -0.637 174.093 174.900 -0.284 0.000 1.200 162 G CA 0.852 45.860 45.100 -0.152 0.000 0.782 162 G HN 0.338 nan 8.290 nan 0.000 0.554 163 P HA -0.076 nan 4.420 nan 0.000 0.215 163 P C 2.092 179.231 177.300 -0.269 0.000 1.153 163 P CA 0.635 63.695 63.100 -0.066 0.000 0.853 163 P CB -0.110 31.710 31.700 0.199 0.000 0.788 164 L N -1.668 119.184 121.223 -0.618 0.000 2.005 164 L HA -0.156 4.190 4.340 0.010 0.000 0.207 164 L C 2.342 178.856 176.870 -0.593 0.000 1.072 164 L CA 1.739 55.875 54.840 -1.173 0.000 0.744 164 L CB -0.628 40.864 42.059 -0.945 0.000 0.895 164 L HN -0.047 nan 8.230 nan 0.000 0.433 165 M N -0.426 118.932 119.600 -0.404 0.000 2.065 165 M HA -0.188 4.297 4.480 0.010 0.000 0.259 165 M C 2.215 178.352 176.300 -0.272 0.000 1.069 165 M CA 2.228 57.338 55.300 -0.317 0.000 1.110 165 M CB -0.616 31.794 32.600 -0.316 0.000 1.328 165 M HN 0.225 nan 8.290 nan 0.000 0.405 166 V N 0.192 119.922 119.914 -0.307 0.000 2.332 166 V HA -0.266 3.860 4.120 0.010 0.000 0.248 166 V C 2.382 178.397 176.094 -0.132 0.000 1.055 166 V CA 2.266 64.429 62.300 -0.228 0.000 1.038 166 V CB -1.432 30.230 31.823 -0.268 0.000 0.651 166 V HN 0.537 nan 8.190 nan 0.000 0.450 167 T N -0.761 113.716 114.554 -0.128 0.000 2.821 167 T HA -0.143 4.212 4.350 0.010 0.000 0.267 167 T C 1.912 176.616 174.700 0.006 0.000 1.046 167 T CA 1.230 63.326 62.100 -0.006 0.000 1.139 167 T CB -0.195 68.663 68.868 -0.018 0.000 0.871 167 T HN 0.460 nan 8.240 nan 0.000 0.454 168 E N 1.085 121.236 120.200 -0.081 0.000 2.107 168 E HA 0.045 4.401 4.350 0.010 0.000 0.191 168 E C 2.453 179.085 176.600 0.054 0.000 0.982 168 E CA 0.904 57.315 56.400 0.018 0.000 0.809 168 E CB -0.312 29.356 29.700 -0.053 0.000 0.756 168 E HN 0.486 nan 8.360 nan 0.000 0.459 169 A N 0.529 123.335 122.820 -0.023 0.000 2.066 169 A HA -0.018 4.308 4.320 0.010 0.000 0.218 169 A C 1.846 179.351 177.584 -0.133 0.000 1.157 169 A CA 0.630 52.656 52.037 -0.018 0.000 0.670 169 A CB -0.125 18.858 19.000 -0.027 0.000 0.804 169 A HN 0.146 nan 8.150 nan 0.000 0.453 170 L N -0.768 120.396 121.223 -0.099 0.000 3.017 170 L HA 0.160 4.505 4.340 0.010 0.000 0.255 170 L C 1.316 178.178 176.870 -0.013 0.000 1.247 170 L CA -0.370 54.461 54.840 -0.016 0.000 1.038 170 L CB 0.239 42.287 42.059 -0.019 0.000 1.380 170 L HN 0.076 nan 8.230 nan 0.000 0.548 171 K N 0.977 121.241 120.400 -0.226 0.000 2.113 171 K HA -0.142 4.184 4.320 0.010 0.000 0.208 171 K C -0.572 175.896 176.600 -0.219 0.000 1.047 171 K CA 1.476 57.671 56.287 -0.153 0.000 0.928 171 K CB -1.059 31.409 32.500 -0.054 0.000 0.716 171 K HN 0.260 nan 8.250 nan 0.000 0.446 172 P HA -0.108 nan 4.420 nan 0.000 0.231 172 P C 0.162 177.089 177.300 -0.622 0.000 1.158 172 P CA 1.062 63.880 63.100 -0.470 0.000 0.763 172 P CB -0.113 31.206 31.700 -0.635 0.000 0.805 173 Y N -2.359 117.829 120.300 -0.188 0.000 2.636 173 Y HA 0.233 4.788 4.550 0.009 0.000 0.260 173 Y C 2.002 177.772 175.900 -0.216 0.000 1.177 173 Y CA -0.075 57.930 58.100 -0.157 0.000 1.209 173 Y CB -0.539 37.845 38.460 -0.125 0.000 1.166 173 Y HN -0.146 nan 8.280 nan 0.000 0.531 174 S N 0.204 115.771 115.700 -0.221 0.000 2.383 174 S HA -0.236 4.240 4.470 0.010 0.000 0.229 174 S C 1.409 175.864 174.600 -0.241 0.000 1.030 174 S CA 1.236 59.176 58.200 -0.434 0.000 1.002 174 S CB -0.720 62.255 63.200 -0.374 0.000 0.829 174 S HN 0.681 nan 8.310 nan 0.000 0.467 175 S N 0.584 116.202 115.700 -0.137 0.000 3.229 175 S HA -0.101 4.375 4.470 0.010 0.000 0.319 175 S C 1.071 175.641 174.600 -0.050 0.000 0.897 175 S CA 0.885 59.040 58.200 -0.076 0.000 1.333 175 S CB -2.119 61.056 63.200 -0.042 0.000 0.914 175 S HN 1.517 nan 8.310 nan 0.000 0.498 176 G N 0.689 109.463 108.800 -0.042 0.000 2.279 176 G HA2 -0.022 3.944 3.960 0.010 0.000 0.223 176 G HA3 -0.022 3.944 3.960 0.010 0.000 0.223 176 G C 0.977 175.867 174.900 -0.016 0.000 1.015 176 G CA 0.288 45.376 45.100 -0.021 0.000 0.621 176 G HN 2.075 nan 8.290 nan 0.000 0.506 177 G N 1.245 110.026 108.800 -0.031 0.000 2.664 177 G HA2 0.483 4.449 3.960 0.010 0.000 0.242 177 G HA3 0.483 4.449 3.960 0.010 0.000 0.242 177 G C -1.256 173.666 174.900 0.038 0.000 1.225 177 G CA 0.222 45.318 45.100 -0.006 0.000 0.849 177 G HN 0.385 nan 8.290 nan 0.000 0.581 178 P HA 0.228 nan 4.420 nan 0.000 0.277 178 P C -0.017 177.347 177.300 0.106 0.000 1.276 178 P CA -0.395 62.740 63.100 0.058 0.000 0.788 178 P CB 0.557 32.265 31.700 0.012 0.000 1.114 179 R N -0.041 120.502 120.500 0.071 0.000 2.308 179 R HA 0.387 4.732 4.340 0.010 0.000 0.305 179 R C -0.453 175.810 176.300 -0.061 0.000 1.053 179 R CA -0.688 55.410 56.100 -0.003 0.000 0.957 179 R CB 0.541 30.848 30.300 0.010 0.000 1.022 179 R HN 0.292 nan 8.270 nan 0.000 0.461 180 V N 0.304 120.059 119.914 -0.265 0.000 2.513 180 V HA 0.640 4.766 4.120 0.010 0.000 0.299 180 V C -1.036 174.873 176.094 -0.308 0.000 1.035 180 V CA -1.007 61.131 62.300 -0.270 0.000 0.889 180 V CB 1.072 32.659 31.823 -0.394 0.000 0.988 180 V HN 0.644 nan 8.190 nan 0.000 0.440 181 W N 3.041 124.139 121.300 -0.338 0.000 2.719 181 W HA 0.850 5.515 4.660 0.009 0.000 0.352 181 W C -1.120 175.160 176.519 -0.399 0.000 1.085 181 W CA -1.050 56.186 57.345 -0.180 0.000 1.187 181 W CB 1.663 31.007 29.460 -0.193 0.000 1.417 181 W HN 0.488 nan 8.180 nan 0.000 0.557 182 F N 1.532 121.539 119.950 0.095 0.000 2.553 182 F HA 0.508 5.041 4.527 0.009 0.000 0.335 182 F C -0.469 175.277 175.800 -0.090 0.000 1.148 182 F CA -1.161 56.839 58.000 -0.001 0.000 0.963 182 F CB 1.078 40.074 39.000 -0.006 0.000 1.217 182 F HN -0.175 nan 8.300 nan 0.000 0.441 183 V N 3.064 122.936 119.914 -0.070 0.000 2.398 183 V HA 0.504 4.630 4.120 0.010 0.000 0.286 183 V C 0.168 176.208 176.094 -0.090 0.000 1.026 183 V CA 0.070 62.158 62.300 -0.353 0.000 0.868 183 V CB 1.497 33.149 31.823 -0.284 0.000 0.982 183 V HN 0.925 nan 8.190 nan 0.000 0.443 184 S N 3.097 118.836 115.700 0.065 0.000 3.624 184 S HA 0.147 4.623 4.470 0.010 0.000 0.244 184 S C 0.724 175.441 174.600 0.195 0.000 1.115 184 S CA -0.199 58.098 58.200 0.161 0.000 0.820 184 S CB -0.267 63.044 63.200 0.184 0.000 0.964 184 S HN 0.545 nan 8.310 nan 0.000 0.508 185 N N 1.673 120.579 118.700 0.344 0.000 2.292 185 N HA 0.045 4.791 4.740 0.010 0.000 0.242 185 N C 0.707 176.297 175.510 0.133 0.000 1.243 185 N CA 0.111 53.263 53.050 0.171 0.000 0.851 185 N CB 0.522 39.045 38.487 0.060 0.000 1.093 185 N HN 0.397 nan 8.380 nan 0.000 0.450 186 I N 1.745 122.352 120.570 0.063 0.000 2.546 186 I HA -0.076 4.099 4.170 0.010 0.000 0.255 186 I C 0.283 176.428 176.117 0.047 0.000 1.163 186 I CA 0.525 61.850 61.300 0.041 0.000 1.457 186 I CB -0.534 37.477 38.000 0.019 0.000 1.092 186 I HN 0.554 nan 8.210 nan 0.000 0.434 187 D N 0.799 121.227 120.400 0.046 0.000 2.554 187 D HA -0.046 4.600 4.640 0.010 0.000 0.251 187 D C 1.646 177.984 176.300 0.063 0.000 1.213 187 D CA 0.888 54.912 54.000 0.039 0.000 0.900 187 D CB 0.666 41.476 40.800 0.017 0.000 1.135 187 D HN 0.364 nan 8.370 nan 0.000 0.522 188 G N 3.191 112.017 108.800 0.043 0.000 2.517 188 G HA2 -0.356 3.609 3.960 0.010 0.000 0.222 188 G HA3 -0.356 3.609 3.960 0.010 0.000 0.222 188 G C 1.483 176.413 174.900 0.050 0.000 1.109 188 G CA 1.565 46.689 45.100 0.040 0.000 0.746 188 G HN 0.645 nan 8.290 nan 0.000 0.576 189 T N -2.647 111.941 114.554 0.056 0.000 2.833 189 T HA -0.156 4.200 4.350 0.010 0.000 0.269 189 T C 1.903 176.673 174.700 0.117 0.000 1.054 189 T CA 1.589 63.727 62.100 0.062 0.000 1.135 189 T CB -0.593 68.301 68.868 0.045 0.000 0.869 189 T HN 0.579 nan 8.240 nan 0.000 0.466 190 H N 0.247 119.321 119.070 0.007 0.000 2.293 190 H HA 0.082 4.644 4.556 0.010 0.000 0.300 190 H C 2.286 177.612 175.328 -0.003 0.000 1.082 190 H CA 1.386 57.444 56.048 0.016 0.000 1.308 190 H CB -0.085 29.692 29.762 0.024 0.000 1.375 190 H HN 0.351 nan 8.280 nan 0.000 0.495 191 I N 0.210 120.789 120.570 0.014 0.000 2.406 191 I HA -0.141 4.035 4.170 0.010 0.000 0.249 191 I C 2.521 178.553 176.117 -0.141 0.000 1.122 191 I CA 0.918 62.149 61.300 -0.115 0.000 1.431 191 I CB -0.248 37.692 38.000 -0.099 0.000 1.087 191 I HN 0.315 nan 8.210 nan 0.000 0.424 192 A N 0.839 123.615 122.820 -0.073 0.000 1.865 192 A HA -0.240 4.086 4.320 0.010 0.000 0.217 192 A C 2.218 179.749 177.584 -0.089 0.000 1.191 192 A CA 1.564 53.551 52.037 -0.083 0.000 0.623 192 A CB -0.520 18.467 19.000 -0.021 0.000 0.826 192 A HN 0.259 nan 8.150 nan 0.000 0.444 193 K N -0.559 119.825 120.400 -0.026 0.000 2.362 193 K HA -0.049 4.276 4.320 0.010 0.000 0.200 193 K C 1.843 178.412 176.600 -0.053 0.000 1.046 193 K CA 1.514 57.802 56.287 0.001 0.000 0.952 193 K CB -0.533 32.012 32.500 0.075 0.000 0.753 193 K HN 0.565 nan 8.250 nan 0.000 0.466 194 T N 0.990 115.454 114.554 -0.150 0.000 2.939 194 T HA 0.002 4.358 4.350 0.010 0.000 0.254 194 T C 1.622 175.973 174.700 -0.580 0.000 1.041 194 T CA 0.277 62.164 62.100 -0.355 0.000 1.142 194 T CB 0.063 68.740 68.868 -0.317 0.000 0.874 194 T HN -0.039 nan 8.240 nan 0.000 0.452 195 L N 1.525 122.426 121.223 -0.537 0.000 2.275 195 L HA 0.196 4.541 4.340 0.010 0.000 0.215 195 L C 2.616 179.229 176.870 -0.429 0.000 1.119 195 L CA 0.823 55.185 54.840 -0.796 0.000 0.790 195 L CB -1.062 40.308 42.059 -1.148 0.000 0.919 195 L HN 0.221 nan 8.230 nan 0.000 0.443 196 A N -2.056 120.624 122.820 -0.234 0.000 2.067 196 A HA -0.168 4.158 4.320 0.010 0.000 0.219 196 A C 2.174 179.736 177.584 -0.036 0.000 1.158 196 A CA 1.566 53.565 52.037 -0.063 0.000 0.661 196 A CB -0.830 18.154 19.000 -0.026 0.000 0.801 196 A HN 0.524 nan 8.150 nan 0.000 0.452 197 C N -0.795 118.424 119.300 -0.135 0.000 2.926 197 C HA 0.458 4.924 4.460 0.010 0.000 0.272 197 C C 0.875 175.807 174.990 -0.097 0.000 1.249 197 C CA -0.713 58.265 59.018 -0.068 0.000 1.691 197 C CB -1.541 26.200 27.740 0.000 0.000 1.983 197 C HN 0.446 nan 8.230 nan 0.000 0.615 198 L N 1.581 122.698 121.223 -0.177 0.000 2.416 198 L HA 0.401 4.746 4.340 0.010 0.000 0.262 198 L C 0.057 177.065 176.870 0.229 0.000 1.093 198 L CA -0.034 54.765 54.840 -0.067 0.000 0.801 198 L CB 0.385 42.294 42.059 -0.251 0.000 1.191 198 L HN 0.168 nan 8.230 nan 0.000 0.459 199 N N 1.011 119.850 118.700 0.232 0.000 2.443 199 N HA 0.267 5.013 4.740 0.010 0.000 0.269 199 N C -2.244 173.419 175.510 0.255 0.000 0.985 199 N CA -1.836 51.348 53.050 0.223 0.000 0.921 199 N CB 2.367 40.937 38.487 0.138 0.000 1.195 199 N HN 0.178 nan 8.380 nan 0.000 0.492 200 P HA -0.253 nan 4.420 nan 0.000 0.214 200 P C 0.858 178.224 177.300 0.110 0.000 1.164 200 P CA 2.071 65.204 63.100 0.055 0.000 0.942 200 P CB 0.082 31.599 31.700 -0.305 0.000 0.791 201 E N -0.230 120.030 120.200 0.101 0.000 2.333 201 E HA -0.168 4.188 4.350 0.010 0.000 0.200 201 E C 1.118 177.945 176.600 0.379 0.000 1.010 201 E CA 1.676 58.217 56.400 0.236 0.000 0.841 201 E CB -0.799 29.009 29.700 0.180 0.000 0.757 201 E HN 0.349 nan 8.360 nan 0.000 0.508 202 S N -0.590 115.273 115.700 0.271 0.000 2.603 202 S HA 0.209 4.685 4.470 0.010 0.000 0.232 202 S C 0.218 174.930 174.600 0.187 0.000 1.016 202 S CA -0.735 57.605 58.200 0.234 0.000 0.976 202 S CB 0.735 64.027 63.200 0.154 0.000 0.921 202 S HN 0.035 nan 8.310 nan 0.000 0.516 203 S N 2.323 118.145 115.700 0.204 0.000 2.462 203 S HA 0.665 5.141 4.470 0.010 0.000 0.294 203 S C -0.906 173.696 174.600 0.003 0.000 1.144 203 S CA -0.625 57.582 58.200 0.012 0.000 1.088 203 S CB 1.479 64.644 63.200 -0.060 0.000 1.009 203 S HN 0.475 nan 8.310 nan 0.000 0.484 204 L N 3.947 125.034 121.223 -0.227 0.000 2.305 204 L HA 0.647 4.993 4.340 0.010 0.000 0.284 204 L C -1.623 174.954 176.870 -0.489 0.000 1.013 204 L CA -0.360 54.338 54.840 -0.236 0.000 0.819 204 L CB 0.154 42.097 42.059 -0.194 0.000 1.227 204 L HN 0.497 nan 8.230 nan 0.000 0.417 205 F N 5.635 125.331 119.950 -0.423 0.000 2.404 205 F HA 0.542 5.075 4.527 0.009 0.000 0.339 205 F C 0.193 175.823 175.800 -0.283 0.000 1.105 205 F CA -0.328 57.401 58.000 -0.453 0.000 1.087 205 F CB 1.345 39.853 39.000 -0.820 0.000 1.143 205 F HN 0.265 nan 8.300 nan 0.000 0.491 206 I N 5.173 125.717 120.570 -0.044 0.000 2.437 206 I HA 0.254 4.430 4.170 0.010 0.000 0.279 206 I C -0.932 175.192 176.117 0.011 0.000 1.028 206 I CA -0.602 60.671 61.300 -0.046 0.000 1.142 206 I CB 0.954 38.860 38.000 -0.156 0.000 1.266 206 I HN 0.341 nan 8.210 nan 0.000 0.461 207 I N 5.905 126.532 120.570 0.095 0.000 2.329 207 I HA 0.185 4.361 4.170 0.010 0.000 0.295 207 I C 0.870 177.053 176.117 0.109 0.000 1.109 207 I CA 0.363 61.699 61.300 0.060 0.000 1.297 207 I CB 0.659 38.668 38.000 0.016 0.000 1.433 207 I HN 0.542 nan 8.210 nan 0.000 0.509 208 A N 4.871 127.712 122.820 0.035 0.000 2.316 208 A HA 0.709 5.035 4.320 0.010 0.000 0.311 208 A C 0.171 177.808 177.584 0.090 0.000 1.339 208 A CA -0.213 51.865 52.037 0.068 0.000 0.960 208 A CB 0.418 19.415 19.000 -0.006 0.000 1.152 208 A HN 0.542 nan 8.150 nan 0.000 0.547 209 S N 2.186 118.018 115.700 0.221 0.000 2.652 209 S HA 0.259 4.735 4.470 0.010 0.000 0.273 209 S C 0.613 175.381 174.600 0.281 0.000 1.172 209 S CA -0.529 57.781 58.200 0.184 0.000 1.009 209 S CB 0.956 64.132 63.200 -0.041 0.000 1.094 209 S HN 0.806 nan 8.310 nan 0.000 0.471 210 K N 2.291 122.847 120.400 0.259 0.000 1.987 210 K HA -0.139 4.187 4.320 0.010 0.000 0.216 210 K C 1.910 178.445 176.600 -0.109 0.000 1.051 210 K CA 2.652 58.919 56.287 -0.034 0.000 0.942 210 K CB -0.568 31.951 32.500 0.030 0.000 0.722 210 K HN 0.777 nan 8.250 nan 0.000 0.444 211 T N -2.595 111.952 114.554 -0.011 0.000 2.985 211 T HA -0.097 4.259 4.350 0.010 0.000 0.266 211 T C 0.886 175.655 174.700 0.115 0.000 1.076 211 T CA 0.704 62.806 62.100 0.005 0.000 1.135 211 T CB -0.313 68.555 68.868 0.000 0.000 0.890 211 T HN 0.378 nan 8.240 nan 0.000 0.480 212 F N 2.101 122.010 119.950 -0.069 0.000 3.074 212 F HA -0.270 4.263 4.527 0.010 0.000 0.289 212 F C 1.006 176.774 175.800 -0.053 0.000 0.863 212 F CA 0.962 58.920 58.000 -0.070 0.000 1.121 212 F CB -1.706 37.247 39.000 -0.078 0.000 1.169 212 F HN 0.550 nan 8.300 nan 0.000 0.570 213 T N -5.097 109.423 114.554 -0.057 0.000 3.080 213 T HA 0.191 4.547 4.350 0.010 0.000 0.280 213 T C 0.607 175.264 174.700 -0.072 0.000 0.926 213 T CA 0.561 62.631 62.100 -0.049 0.000 0.883 213 T CB 0.053 68.926 68.868 0.008 0.000 1.194 213 T HN 0.130 nan 8.240 nan 0.000 0.541 214 T N 3.069 117.570 114.554 -0.088 0.000 2.905 214 T HA 0.036 4.392 4.350 0.010 0.000 0.299 214 T C 1.208 175.859 174.700 -0.082 0.000 1.024 214 T CA 0.182 62.240 62.100 -0.070 0.000 1.151 214 T CB 1.224 70.051 68.868 -0.068 0.000 0.987 214 T HN 0.381 nan 8.240 nan 0.000 0.535 215 Q N 2.045 121.816 119.800 -0.048 0.000 2.096 215 Q HA -0.194 4.152 4.340 0.010 0.000 0.204 215 Q C 1.769 177.742 176.000 -0.044 0.000 0.982 215 Q CA 1.765 57.544 55.803 -0.040 0.000 0.850 215 Q CB 0.078 28.806 28.738 -0.017 0.000 0.901 215 Q HN 0.713 nan 8.270 nan 0.000 0.422 216 E N -0.653 119.525 120.200 -0.038 0.000 2.072 216 E HA -0.128 4.227 4.350 0.010 0.000 0.191 216 E C 1.982 178.550 176.600 -0.053 0.000 0.985 216 E CA 1.819 58.202 56.400 -0.029 0.000 0.801 216 E CB -0.187 29.507 29.700 -0.010 0.000 0.750 216 E HN 0.288 nan 8.360 nan 0.000 0.452 217 T N 1.163 115.663 114.554 -0.091 0.000 2.701 217 T HA -0.085 4.271 4.350 0.010 0.000 0.263 217 T C 1.738 176.310 174.700 -0.213 0.000 1.040 217 T CA 0.866 62.878 62.100 -0.146 0.000 1.147 217 T CB -0.125 68.631 68.868 -0.186 0.000 0.865 217 T HN 0.025 nan 8.240 nan 0.000 0.426 218 I N 1.849 122.270 120.570 -0.248 0.000 2.286 218 I HA -0.127 4.049 4.170 0.010 0.000 0.248 218 I C 2.581 178.639 176.117 -0.098 0.000 1.115 218 I CA 1.475 62.619 61.300 -0.261 0.000 1.392 218 I CB -1.878 35.995 38.000 -0.212 0.000 1.065 218 I HN 0.268 nan 8.210 nan 0.000 0.418 219 T N 1.187 115.706 114.554 -0.058 0.000 2.777 219 T HA -0.103 4.253 4.350 0.010 0.000 0.266 219 T C 1.786 176.486 174.700 -0.000 0.000 1.040 219 T CA 1.177 63.271 62.100 -0.009 0.000 1.141 219 T CB -0.184 68.680 68.868 -0.007 0.000 0.868 219 T HN 0.267 nan 8.240 nan 0.000 0.444 220 N N 1.236 119.921 118.700 -0.024 0.000 2.166 220 N HA 0.008 4.754 4.740 0.010 0.000 0.186 220 N C 2.104 177.613 175.510 -0.002 0.000 1.019 220 N CA 1.211 54.251 53.050 -0.017 0.000 0.856 220 N CB -0.399 38.070 38.487 -0.029 0.000 0.993 220 N HN 0.409 nan 8.380 nan 0.000 0.426 221 A N 1.605 124.407 122.820 -0.029 0.000 1.877 221 A HA -0.123 4.203 4.320 0.010 0.000 0.216 221 A C 2.137 179.884 177.584 0.273 0.000 1.186 221 A CA 1.294 53.346 52.037 0.024 0.000 0.620 221 A CB -0.365 18.415 19.000 -0.366 0.000 0.822 221 A HN 0.225 nan 8.150 nan 0.000 0.443 222 K N -0.895 119.663 120.400 0.263 0.000 2.147 222 K HA -0.102 4.224 4.320 0.010 0.000 0.205 222 K C 1.963 178.626 176.600 0.105 0.000 1.049 222 K CA 1.691 58.114 56.287 0.226 0.000 0.936 222 K CB -0.338 32.251 32.500 0.148 0.000 0.722 222 K HN 0.470 nan 8.250 nan 0.000 0.446 223 T N 0.766 115.371 114.554 0.084 0.000 2.904 223 T HA -0.047 4.309 4.350 0.010 0.000 0.267 223 T C 1.902 176.663 174.700 0.102 0.000 1.059 223 T CA 1.074 63.216 62.100 0.071 0.000 1.137 223 T CB -0.058 68.832 68.868 0.038 0.000 0.879 223 T HN 0.302 nan 8.240 nan 0.000 0.467 224 A N 1.756 124.611 122.820 0.059 0.000 1.855 224 A HA -0.060 4.266 4.320 0.010 0.000 0.215 224 A C 2.203 179.926 177.584 0.232 0.000 1.191 224 A CA 1.814 53.833 52.037 -0.030 0.000 0.613 224 A CB -0.515 18.228 19.000 -0.428 0.000 0.829 224 A HN 0.435 nan 8.150 nan 0.000 0.442 225 K N -0.407 120.100 120.400 0.177 0.000 2.063 225 K HA -0.223 4.102 4.320 0.010 0.000 0.208 225 K C 1.357 178.012 176.600 0.090 0.000 1.048 225 K CA 1.930 58.210 56.287 -0.013 0.000 0.928 225 K CB -0.235 31.974 32.500 -0.485 0.000 0.713 225 K HN 0.406 nan 8.250 nan 0.000 0.442 226 D N -0.694 119.749 120.400 0.071 0.000 2.144 226 D HA -0.156 4.489 4.640 0.010 0.000 0.200 226 D C 1.267 177.631 176.300 0.107 0.000 0.978 226 D CA 0.930 54.960 54.000 0.050 0.000 0.833 226 D CB -0.162 40.664 40.800 0.044 0.000 0.961 226 D HN 0.416 nan 8.370 nan 0.000 0.470 227 W N 0.464 121.775 121.300 0.019 0.000 2.379 227 W HA -0.179 4.487 4.660 0.010 0.000 0.307 227 W C 1.937 178.497 176.519 0.067 0.000 1.200 227 W CA 0.924 58.289 57.345 0.033 0.000 1.297 227 W CB -0.643 28.842 29.460 0.041 0.000 1.140 227 W HN -0.015 nan 8.180 nan 0.000 0.507 228 F N 0.934 120.871 119.950 -0.021 0.000 2.075 228 F HA -0.162 4.370 4.527 0.009 0.000 0.297 228 F C 1.874 177.533 175.800 -0.236 0.000 1.113 228 F CA 1.737 59.596 58.000 -0.235 0.000 1.218 228 F CB -1.131 37.988 39.000 0.199 0.000 0.984 228 F HN -0.173 nan 8.300 nan 0.000 0.472 229 L N 0.142 121.168 121.223 -0.328 0.000 2.551 229 L HA -0.152 4.194 4.340 0.010 0.000 0.230 229 L C 1.900 178.551 176.870 -0.364 0.000 1.163 229 L CA 0.844 55.441 54.840 -0.405 0.000 0.826 229 L CB -1.150 40.817 42.059 -0.152 0.000 0.943 229 L HN 0.285 nan 8.230 nan 0.000 0.452 230 L N -2.044 118.957 121.223 -0.370 0.000 2.068 230 L HA -0.068 4.278 4.340 0.010 0.000 0.204 230 L C 2.439 179.103 176.870 -0.344 0.000 1.076 230 L CA 1.470 56.131 54.840 -0.298 0.000 0.753 230 L CB -0.525 41.372 42.059 -0.270 0.000 0.910 230 L HN 0.168 nan 8.230 nan 0.000 0.439 231 S N -0.478 114.932 115.700 -0.482 0.000 2.336 231 S HA 0.134 4.609 4.470 0.010 0.000 0.216 231 S C 1.050 175.416 174.600 -0.390 0.000 1.032 231 S CA 0.607 58.563 58.200 -0.406 0.000 0.973 231 S CB -0.439 62.488 63.200 -0.455 0.000 0.888 231 S HN 0.402 nan 8.310 nan 0.000 0.455 232 A N 2.207 124.663 122.820 -0.607 0.000 2.343 232 A HA 0.347 4.672 4.320 0.010 0.000 0.305 232 A C 0.889 178.220 177.584 -0.422 0.000 1.308 232 A CA -0.498 51.225 52.037 -0.522 0.000 0.949 232 A CB 0.211 18.716 19.000 -0.825 0.000 1.148 232 A HN 0.111 nan 8.150 nan 0.000 0.545 233 K N 1.194 121.454 120.400 -0.233 0.000 2.365 233 K HA -0.035 4.291 4.320 0.010 0.000 0.199 233 K C -0.008 176.525 176.600 -0.111 0.000 1.045 233 K CA 0.476 56.663 56.287 -0.165 0.000 0.962 233 K CB 0.102 32.535 32.500 -0.112 0.000 0.759 233 K HN 0.683 nan 8.250 nan 0.000 0.469 234 D N 2.338 122.693 120.400 -0.074 0.000 2.336 234 D HA 0.046 4.692 4.640 0.010 0.000 0.249 234 D C -1.563 174.746 176.300 0.016 0.000 1.213 234 D CA -1.924 52.074 54.000 -0.003 0.000 0.870 234 D CB 1.490 42.332 40.800 0.070 0.000 1.076 234 D HN -0.059 nan 8.370 nan 0.000 0.483 235 P HA -0.119 nan 4.420 nan 0.000 0.228 235 P C 0.955 178.273 177.300 0.029 0.000 1.151 235 P CA 0.589 63.689 63.100 0.000 0.000 0.770 235 P CB 0.262 31.940 31.700 -0.038 0.000 0.786 236 S N -1.161 114.567 115.700 0.046 0.000 2.528 236 S HA -0.032 4.444 4.470 0.010 0.000 0.219 236 S C 1.692 176.294 174.600 0.003 0.000 0.985 236 S CA 0.891 59.112 58.200 0.034 0.000 0.914 236 S CB -1.530 61.704 63.200 0.056 0.000 0.776 236 S HN 0.260 nan 8.310 nan 0.000 0.526 237 T N -0.745 113.861 114.554 0.086 0.000 3.113 237 T HA 0.175 4.531 4.350 0.010 0.000 0.256 237 T C 1.568 176.436 174.700 0.280 0.000 1.131 237 T CA 0.430 62.581 62.100 0.084 0.000 1.074 237 T CB -0.528 68.554 68.868 0.357 0.000 0.944 237 T HN 0.185 nan 8.240 nan 0.000 0.516 238 V N 1.868 121.952 119.914 0.283 0.000 2.392 238 V HA -0.096 4.030 4.120 0.010 0.000 0.249 238 V C 3.082 179.319 176.094 0.238 0.000 1.059 238 V CA 1.661 64.112 62.300 0.253 0.000 1.051 238 V CB -1.241 30.599 31.823 0.028 0.000 0.658 238 V HN 0.696 nan 8.190 nan 0.000 0.455 239 A N -1.417 121.476 122.820 0.121 0.000 2.216 239 A HA -0.091 4.234 4.320 0.010 0.000 0.214 239 A C 2.112 179.813 177.584 0.194 0.000 1.160 239 A CA 1.042 53.163 52.037 0.140 0.000 0.725 239 A CB -0.222 18.808 19.000 0.051 0.000 0.784 239 A HN 0.344 nan 8.150 nan 0.000 0.472 240 K N -1.144 119.318 120.400 0.102 0.000 2.353 240 K HA 0.128 4.454 4.320 0.010 0.000 0.195 240 K C 0.388 177.025 176.600 0.061 0.000 1.031 240 K CA 0.425 56.755 56.287 0.071 0.000 1.079 240 K CB 0.152 32.484 32.500 -0.280 0.000 0.857 240 K HN 0.635 nan 8.250 nan 0.000 0.535 241 H N -1.793 117.400 119.070 0.205 0.000 3.233 241 H HA 0.205 4.767 4.556 0.010 0.000 0.263 241 H C -0.703 174.538 175.328 -0.145 0.000 1.168 241 H CA -0.050 55.987 56.048 -0.018 0.000 1.159 241 H CB 0.708 30.181 29.762 -0.481 0.000 1.593 241 H HN -0.102 nan 8.280 nan 0.000 0.580 242 F N 0.694 120.749 119.950 0.175 0.000 2.539 242 F HA 0.463 4.996 4.527 0.009 0.000 0.318 242 F C -0.110 175.782 175.800 0.152 0.000 1.135 242 F CA -0.791 57.328 58.000 0.197 0.000 0.915 242 F CB 2.289 41.428 39.000 0.233 0.000 1.176 242 F HN -0.306 nan 8.300 nan 0.000 0.440 243 V N 2.054 122.102 119.914 0.223 0.000 3.102 243 V HA 0.955 5.080 4.120 0.010 0.000 0.312 243 V C -1.183 174.995 176.094 0.141 0.000 1.135 243 V CA -0.751 61.612 62.300 0.106 0.000 1.022 243 V CB 2.284 34.040 31.823 -0.112 0.000 1.056 243 V HN 0.899 nan 8.190 nan 0.000 0.436 244 A N 3.619 126.516 122.820 0.127 0.000 2.515 244 A HA 0.877 5.202 4.320 0.010 0.000 0.298 244 A C -1.699 175.978 177.584 0.156 0.000 1.059 244 A CA -0.565 51.552 52.037 0.133 0.000 0.698 244 A CB 1.598 20.608 19.000 0.017 0.000 1.289 244 A HN 0.737 nan 8.150 nan 0.000 0.404 245 L N 1.799 123.125 121.223 0.172 0.000 2.318 245 L HA 0.743 5.089 4.340 0.010 0.000 0.277 245 L C 0.174 177.257 176.870 0.355 0.000 1.008 245 L CA -0.234 54.736 54.840 0.217 0.000 0.846 245 L CB 1.048 43.159 42.059 0.087 0.000 1.220 245 L HN 0.677 nan 8.230 nan 0.000 0.423 246 S N 0.423 116.243 115.700 0.199 0.000 2.757 246 S HA 0.559 5.035 4.470 0.010 0.000 0.285 246 S C 0.325 174.665 174.600 -0.433 0.000 1.196 246 S CA 0.361 58.529 58.200 -0.054 0.000 0.856 246 S CB 1.861 64.997 63.200 -0.106 0.000 1.212 246 S HN 0.685 nan 8.310 nan 0.000 0.516 247 T N -0.928 113.319 114.554 -0.511 0.000 3.058 247 T HA 0.353 4.709 4.350 0.010 0.000 0.278 247 T C -0.128 174.398 174.700 -0.289 0.000 0.974 247 T CA -0.163 61.636 62.100 -0.502 0.000 0.893 247 T CB -0.225 68.282 68.868 -0.601 0.000 1.138 247 T HN 0.317 nan 8.240 nan 0.000 0.529 248 N N 2.795 121.352 118.700 -0.238 0.000 2.817 248 N HA 0.195 4.941 4.740 0.010 0.000 0.234 248 N C 1.358 176.741 175.510 -0.212 0.000 1.066 248 N CA 0.323 53.277 53.050 -0.161 0.000 0.926 248 N CB 1.440 39.892 38.487 -0.059 0.000 1.176 248 N HN 0.482 nan 8.380 nan 0.000 0.506 249 T N -0.038 114.410 114.554 -0.177 0.000 2.708 249 T HA -0.145 4.211 4.350 0.010 0.000 0.266 249 T C 1.873 176.490 174.700 -0.137 0.000 1.037 249 T CA 1.226 63.223 62.100 -0.172 0.000 1.146 249 T CB -0.307 68.490 68.868 -0.118 0.000 0.865 249 T HN 0.277 nan 8.240 nan 0.000 0.435 250 A N 2.625 125.395 122.820 -0.083 0.000 1.892 250 A HA -0.178 4.148 4.320 0.010 0.000 0.218 250 A C 2.475 180.046 177.584 -0.022 0.000 1.188 250 A CA 1.928 53.940 52.037 -0.041 0.000 0.631 250 A CB -0.589 18.400 19.000 -0.018 0.000 0.822 250 A HN 0.529 nan 8.150 nan 0.000 0.447 251 K N -0.555 119.839 120.400 -0.009 0.000 2.155 251 K HA 0.002 4.328 4.320 0.010 0.000 0.203 251 K C 1.917 178.550 176.600 0.056 0.000 1.052 251 K CA 1.178 57.523 56.287 0.096 0.000 0.948 251 K CB -0.506 32.125 32.500 0.218 0.000 0.728 251 K HN 0.366 nan 8.250 nan 0.000 0.448 252 V N 1.864 121.593 119.914 -0.308 0.000 2.515 252 V HA -0.142 3.984 4.120 0.010 0.000 0.250 252 V C 2.185 178.201 176.094 -0.129 0.000 1.058 252 V CA 1.360 63.321 62.300 -0.566 0.000 1.064 252 V CB -0.301 31.079 31.823 -0.738 0.000 0.675 252 V HN 0.185 nan 8.190 nan 0.000 0.461 253 K N -0.379 119.973 120.400 -0.080 0.000 2.487 253 K HA 0.001 4.327 4.320 0.010 0.000 0.192 253 K C 1.868 178.483 176.600 0.026 0.000 1.027 253 K CA 0.435 56.709 56.287 -0.023 0.000 1.054 253 K CB 0.177 32.654 32.500 -0.037 0.000 0.824 253 K HN 0.389 nan 8.250 nan 0.000 0.510 254 E N -0.754 119.491 120.200 0.075 0.000 2.251 254 E HA -0.027 4.329 4.350 0.010 0.000 0.194 254 E C 1.478 178.161 176.600 0.138 0.000 0.964 254 E CA 0.165 56.622 56.400 0.095 0.000 0.868 254 E CB -0.014 29.753 29.700 0.111 0.000 0.828 254 E HN 0.147 nan 8.360 nan 0.000 0.481 255 F N 0.621 120.618 119.950 0.079 0.000 2.171 255 F HA -0.020 4.512 4.527 0.009 0.000 0.300 255 F C 1.478 177.277 175.800 -0.003 0.000 1.090 255 F CA 2.096 60.146 58.000 0.083 0.000 1.293 255 F CB 0.264 39.413 39.000 0.247 0.000 1.013 255 F HN 0.159 nan 8.300 nan 0.000 0.486 256 G N -0.166 108.644 108.800 0.017 0.000 2.234 256 G HA2 -0.086 3.880 3.960 0.010 0.000 0.153 256 G HA3 -0.086 3.880 3.960 0.010 0.000 0.153 256 G C 0.091 175.003 174.900 0.020 0.000 1.013 256 G CA -0.070 44.975 45.100 -0.092 0.000 0.712 256 G HN 0.135 nan 8.290 nan 0.000 0.491 257 I N 1.248 121.904 120.570 0.143 0.000 2.886 257 I HA 0.392 4.568 4.170 0.010 0.000 0.299 257 I C 0.253 176.403 176.117 0.054 0.000 1.044 257 I CA -0.493 60.894 61.300 0.145 0.000 1.310 257 I CB 1.073 39.169 38.000 0.161 0.000 1.441 257 I HN 0.143 nan 8.210 nan 0.000 0.578 258 D N 4.233 124.662 120.400 0.048 0.000 2.232 258 D HA 0.301 4.947 4.640 0.010 0.000 0.242 258 D C -1.780 174.497 176.300 -0.038 0.000 1.093 258 D CA -1.761 52.245 54.000 0.011 0.000 0.845 258 D CB 1.774 42.596 40.800 0.037 0.000 1.124 258 D HN 0.123 nan 8.370 nan 0.000 0.467 259 P HA -0.231 nan 4.420 nan 0.000 0.218 259 P C 0.755 177.979 177.300 -0.127 0.000 1.152 259 P CA 1.459 64.505 63.100 -0.090 0.000 0.857 259 P CB 0.007 31.668 31.700 -0.065 0.000 0.787 260 Q N -2.250 117.486 119.800 -0.106 0.000 2.444 260 Q HA 0.042 4.388 4.340 0.010 0.000 0.206 260 Q C 0.537 176.382 176.000 -0.258 0.000 0.948 260 Q CA 0.592 56.305 55.803 -0.151 0.000 0.946 260 Q CB -0.465 28.231 28.738 -0.070 0.000 1.027 260 Q HN 0.220 nan 8.270 nan 0.000 0.513 261 N N 0.700 119.272 118.700 -0.212 0.000 2.273 261 N HA 0.202 4.948 4.740 0.010 0.000 0.231 261 N C -0.886 174.439 175.510 -0.308 0.000 1.134 261 N CA 0.122 53.016 53.050 -0.259 0.000 0.856 261 N CB 0.796 39.275 38.487 -0.015 0.000 1.068 261 N HN 0.350 nan 8.380 nan 0.000 0.510 262 M N 0.854 120.211 119.600 -0.404 0.000 2.125 262 M HA 0.376 4.862 4.480 0.010 0.000 0.321 262 M C -1.540 174.530 176.300 -0.383 0.000 0.983 262 M CA -0.621 54.519 55.300 -0.267 0.000 0.934 262 M CB 0.621 33.090 32.600 -0.218 0.000 1.542 262 M HN -0.210 nan 8.290 nan 0.000 0.424 263 F N 3.756 123.622 119.950 -0.141 0.000 2.405 263 F HA 0.361 4.894 4.527 0.010 0.000 0.355 263 F C 0.545 176.296 175.800 -0.082 0.000 1.121 263 F CA -0.594 57.345 58.000 -0.102 0.000 1.112 263 F CB 0.798 39.733 39.000 -0.108 0.000 1.126 263 F HN 0.514 nan 8.300 nan 0.000 0.481 264 E N 3.751 123.941 120.200 -0.017 0.000 2.227 264 E HA 0.739 5.095 4.350 0.010 0.000 0.268 264 E C -1.092 175.226 176.600 -0.469 0.000 0.990 264 E CA -0.682 55.598 56.400 -0.201 0.000 0.856 264 E CB 1.950 31.452 29.700 -0.330 0.000 1.159 264 E HN 0.532 nan 8.360 nan 0.000 0.401 265 F N -1.837 117.499 119.950 -1.023 0.000 2.876 265 F HA 0.723 5.256 4.527 0.009 0.000 0.358 265 F C -0.731 174.038 175.800 -1.718 0.000 1.209 265 F CA -1.374 55.731 58.000 -1.491 0.000 1.051 265 F CB 1.269 39.918 39.000 -0.585 0.000 1.474 265 F HN 0.340 nan 8.300 nan 0.000 0.521 266 W N 0.951 121.986 121.300 -0.441 0.000 2.962 266 W HA 0.193 4.859 4.660 0.010 0.000 0.341 266 W C 0.020 176.140 176.519 -0.664 0.000 1.155 266 W CA -0.462 56.416 57.345 -0.779 0.000 1.165 266 W CB 1.369 29.978 29.460 -1.419 0.000 1.435 266 W HN 0.728 nan 8.180 nan 0.000 0.546 267 D N -0.571 119.666 120.400 -0.271 0.000 2.239 267 D HA -0.259 4.387 4.640 0.010 0.000 0.202 267 D C 1.512 177.844 176.300 0.053 0.000 0.993 267 D CA 1.609 55.553 54.000 -0.094 0.000 0.874 267 D CB -0.528 40.273 40.800 0.002 0.000 0.922 267 D HN 0.508 nan 8.370 nan 0.000 0.464 268 W N 0.274 121.694 121.300 0.200 0.000 3.077 268 W HA 0.320 4.986 4.660 0.010 0.000 0.245 268 W C -0.501 176.131 176.519 0.190 0.000 1.316 268 W CA -0.593 56.837 57.345 0.142 0.000 1.537 268 W CB -0.469 29.035 29.460 0.073 0.000 1.131 268 W HN -0.217 nan 8.180 nan 0.000 0.695 269 V N 2.710 122.808 119.914 0.308 0.000 2.334 269 V HA 0.426 4.552 4.120 0.010 0.000 0.267 269 V C 0.980 177.310 176.094 0.393 0.000 1.040 269 V CA -0.586 61.965 62.300 0.417 0.000 0.866 269 V CB 0.331 32.385 31.823 0.385 0.000 1.019 269 V HN 0.120 nan 8.190 nan 0.000 0.468 270 G N 3.342 112.414 108.800 0.453 0.000 2.441 270 G HA2 0.381 4.346 3.960 0.010 0.000 0.243 270 G HA3 0.381 4.346 3.960 0.010 0.000 0.243 270 G C 1.150 176.290 174.900 0.399 0.000 1.281 270 G CA 0.193 45.566 45.100 0.454 0.000 0.854 270 G HN 0.877 nan 8.290 nan 0.000 0.560 271 G N 1.808 110.769 108.800 0.268 0.000 2.469 271 G HA2 -0.272 3.693 3.960 0.010 0.000 0.219 271 G HA3 -0.272 3.693 3.960 0.010 0.000 0.219 271 G C 1.601 176.542 174.900 0.068 0.000 1.150 271 G CA 0.894 46.094 45.100 0.167 0.000 0.763 271 G HN 0.786 nan 8.290 nan 0.000 0.561 272 R N -1.033 119.467 120.500 0.000 0.000 2.325 272 R HA 0.235 4.581 4.340 0.010 0.000 0.214 272 R C 0.065 176.080 176.300 -0.475 0.000 0.961 272 R CA 0.253 56.172 56.100 -0.302 0.000 1.086 272 R CB -0.230 29.794 30.300 -0.459 0.000 1.037 272 R HN 0.449 nan 8.270 nan 0.000 0.493 273 Y N 0.002 120.364 120.300 0.103 0.000 2.742 273 Y HA 0.168 4.724 4.550 0.010 0.000 0.248 273 Y C 1.230 177.307 175.900 0.296 0.000 1.132 273 Y CA -0.406 57.802 58.100 0.180 0.000 1.142 273 Y CB 1.145 39.620 38.460 0.025 0.000 1.222 273 Y HN 0.188 nan 8.280 nan 0.000 0.575 274 S N -0.548 115.292 115.700 0.233 0.000 2.517 274 S HA -0.053 4.423 4.470 0.010 0.000 0.214 274 S C 1.751 176.327 174.600 -0.040 0.000 0.991 274 S CA 0.351 58.617 58.200 0.110 0.000 0.906 274 S CB -0.484 62.684 63.200 -0.053 0.000 0.789 274 S HN 0.440 nan 8.310 nan 0.000 0.513 275 L N -1.067 120.050 121.223 -0.178 0.000 2.263 275 L HA 0.180 4.526 4.340 0.010 0.000 0.216 275 L C 1.818 178.534 176.870 -0.256 0.000 1.111 275 L CA 1.001 55.646 54.840 -0.326 0.000 0.773 275 L CB -1.658 40.074 42.059 -0.545 0.000 0.906 275 L HN 0.372 nan 8.230 nan 0.000 0.439 276 W N 0.671 122.024 121.300 0.088 0.000 2.678 276 W HA 0.200 4.866 4.660 0.010 0.000 0.256 276 W C 1.993 178.610 176.519 0.163 0.000 1.280 276 W CA 0.522 57.921 57.345 0.091 0.000 1.345 276 W CB -0.776 28.732 29.460 0.080 0.000 1.118 276 W HN 0.398 nan 8.180 nan 0.000 0.629 277 S N 0.359 116.235 115.700 0.293 0.000 2.448 277 S HA 0.629 5.104 4.470 0.010 0.000 0.271 277 S C 1.721 176.381 174.600 0.101 0.000 1.145 277 S CA -0.017 58.318 58.200 0.223 0.000 1.022 277 S CB 0.169 63.435 63.200 0.109 0.000 1.202 277 S HN 0.021 nan 8.310 nan 0.000 0.479 278 A N 0.391 123.195 122.820 -0.027 0.000 2.032 278 A HA -0.020 4.306 4.320 0.010 0.000 0.221 278 A C 2.073 179.523 177.584 -0.224 0.000 1.165 278 A CA 1.398 53.392 52.037 -0.071 0.000 0.645 278 A CB -1.204 17.792 19.000 -0.007 0.000 0.807 278 A HN 0.707 nan 8.150 nan 0.000 0.453 279 I N 0.003 120.344 120.570 -0.382 0.000 2.657 279 I HA -0.197 3.979 4.170 0.010 0.000 0.261 279 I C 2.121 178.109 176.117 -0.216 0.000 1.212 279 I CA 1.401 62.495 61.300 -0.344 0.000 1.453 279 I CB -1.609 36.139 38.000 -0.420 0.000 1.092 279 I HN 0.373 nan 8.210 nan 0.000 0.452 280 G N 0.071 108.771 108.800 -0.165 0.000 3.383 280 G HA2 0.078 4.044 3.960 0.010 0.000 0.251 280 G HA3 0.078 4.044 3.960 0.010 0.000 0.251 280 G C 1.430 176.068 174.900 -0.437 0.000 1.203 280 G CA -0.233 44.748 45.100 -0.197 0.000 0.852 280 G HN 0.222 nan 8.290 nan 0.000 0.531 281 L N 1.930 122.935 121.223 -0.363 0.000 2.042 281 L HA -0.116 4.230 4.340 0.010 0.000 0.210 281 L C 2.964 179.634 176.870 -0.333 0.000 1.076 281 L CA 2.645 57.244 54.840 -0.402 0.000 0.749 281 L CB -0.644 41.135 42.059 -0.466 0.000 0.893 281 L HN 0.302 nan 8.230 nan 0.000 0.432 282 S N -1.196 114.342 115.700 -0.269 0.000 2.419 282 S HA -0.153 4.323 4.470 0.010 0.000 0.233 282 S C 2.044 176.565 174.600 -0.133 0.000 1.016 282 S CA 1.406 59.477 58.200 -0.215 0.000 0.974 282 S CB -0.916 62.119 63.200 -0.275 0.000 0.786 282 S HN 0.530 nan 8.310 nan 0.000 0.492 283 I N 2.083 122.549 120.570 -0.172 0.000 2.233 283 I HA -0.084 4.092 4.170 0.010 0.000 0.243 283 I C 3.075 179.085 176.117 -0.177 0.000 1.093 283 I CA 1.079 62.309 61.300 -0.116 0.000 1.380 283 I CB -0.683 37.244 38.000 -0.123 0.000 1.067 283 I HN 0.404 nan 8.210 nan 0.000 0.413 284 A N 0.903 123.447 122.820 -0.461 0.000 1.933 284 A HA -0.146 4.180 4.320 0.010 0.000 0.218 284 A C 2.292 179.820 177.584 -0.094 0.000 1.175 284 A CA 1.359 53.183 52.037 -0.355 0.000 0.628 284 A CB -0.821 17.896 19.000 -0.471 0.000 0.814 284 A HN 0.385 nan 8.150 nan 0.000 0.444 285 L N -1.812 119.346 121.223 -0.109 0.000 2.201 285 L HA -0.166 4.180 4.340 0.010 0.000 0.212 285 L C 2.579 179.464 176.870 0.025 0.000 1.105 285 L CA 1.421 56.224 54.840 -0.062 0.000 0.775 285 L CB -0.455 41.538 42.059 -0.110 0.000 0.913 285 L HN 0.617 nan 8.230 nan 0.000 0.440 286 H N -0.724 118.298 119.070 -0.080 0.000 2.384 286 H HA -0.017 4.544 4.556 0.010 0.000 0.300 286 H C 1.637 176.958 175.328 -0.012 0.000 1.057 286 H CA 1.606 57.629 56.048 -0.042 0.000 1.370 286 H CB 0.735 30.483 29.762 -0.023 0.000 1.417 286 H HN 0.247 nan 8.280 nan 0.000 0.527 287 V N -2.036 117.878 119.914 0.000 0.000 3.276 287 V HA 0.485 4.611 4.120 0.010 0.000 0.319 287 V C 0.563 176.672 176.094 0.026 0.000 1.427 287 V CA 0.243 62.530 62.300 -0.022 0.000 1.102 287 V CB 0.112 31.943 31.823 0.014 0.000 1.020 287 V HN 0.567 nan 8.190 nan 0.000 0.456 288 G N 0.058 108.881 108.800 0.038 0.000 2.758 288 G HA2 -0.242 3.724 3.960 0.010 0.000 0.686 288 G HA3 -0.242 3.724 3.960 0.010 0.000 0.686 288 G C -0.378 174.618 174.900 0.160 0.000 1.389 288 G CA 0.083 45.239 45.100 0.094 0.000 0.845 288 G HN 0.319 nan 8.290 nan 0.000 0.572 289 F N 0.427 120.415 119.950 0.063 0.000 2.367 289 F HA 0.067 4.600 4.527 0.010 0.000 0.298 289 F C 2.426 178.329 175.800 0.172 0.000 1.094 289 F CA 1.836 59.923 58.000 0.146 0.000 1.409 289 F CB 0.116 39.192 39.000 0.126 0.000 1.064 289 F HN 0.568 nan 8.300 nan 0.000 0.528 290 D N 0.022 120.550 120.400 0.214 0.000 2.077 290 D HA -0.211 4.435 4.640 0.010 0.000 0.193 290 D C 1.823 178.146 176.300 0.038 0.000 0.989 290 D CA 1.310 55.382 54.000 0.120 0.000 0.831 290 D CB -0.469 40.389 40.800 0.098 0.000 0.979 290 D HN 0.228 nan 8.370 nan 0.000 0.449 291 N N 0.501 119.216 118.700 0.025 0.000 2.137 291 N HA -0.172 4.574 4.740 0.010 0.000 0.190 291 N C 1.716 177.200 175.510 -0.043 0.000 1.017 291 N CA 0.416 53.435 53.050 -0.052 0.000 0.859 291 N CB -0.565 37.874 38.487 -0.081 0.000 1.002 291 N HN 0.166 nan 8.380 nan 0.000 0.428 292 F N 2.216 122.040 119.950 -0.209 0.000 2.171 292 F HA -0.101 4.432 4.527 0.010 0.000 0.300 292 F C 2.012 177.657 175.800 -0.258 0.000 1.090 292 F CA 1.294 59.115 58.000 -0.298 0.000 1.293 292 F CB -0.159 38.517 39.000 -0.539 0.000 1.013 292 F HN 0.081 nan 8.300 nan 0.000 0.486 293 E N -0.836 119.198 120.200 -0.278 0.000 2.208 293 E HA -0.168 4.188 4.350 0.010 0.000 0.193 293 E C 2.063 178.584 176.600 -0.132 0.000 0.988 293 E CA 0.587 56.840 56.400 -0.245 0.000 0.828 293 E CB -0.160 29.498 29.700 -0.071 0.000 0.763 293 E HN 0.452 nan 8.360 nan 0.000 0.478 294 Q N 0.388 120.136 119.800 -0.087 0.000 2.230 294 Q HA -0.094 4.252 4.340 0.010 0.000 0.202 294 Q C 2.247 178.231 176.000 -0.027 0.000 0.963 294 Q CA 0.586 56.388 55.803 -0.002 0.000 0.866 294 Q CB -0.037 28.678 28.738 -0.038 0.000 0.931 294 Q HN 0.257 nan 8.270 nan 0.000 0.452 295 L N 0.299 121.445 121.223 -0.128 0.000 2.005 295 L HA -0.115 4.231 4.340 0.010 0.000 0.207 295 L C 2.072 178.925 176.870 -0.029 0.000 1.072 295 L CA 1.495 56.271 54.840 -0.107 0.000 0.744 295 L CB -0.611 41.356 42.059 -0.154 0.000 0.895 295 L HN 0.110 nan 8.230 nan 0.000 0.433 296 L N -1.215 119.918 121.223 -0.150 0.000 2.046 296 L HA -0.171 4.175 4.340 0.010 0.000 0.208 296 L C 2.501 179.333 176.870 -0.063 0.000 1.077 296 L CA 1.322 56.112 54.840 -0.083 0.000 0.747 296 L CB -0.907 41.019 42.059 -0.222 0.000 0.896 296 L HN 0.217 nan 8.230 nan 0.000 0.432 297 S N 0.277 115.958 115.700 -0.031 0.000 2.383 297 S HA -0.145 4.330 4.470 0.010 0.000 0.229 297 S C 2.041 176.580 174.600 -0.102 0.000 1.030 297 S CA 1.286 59.547 58.200 0.102 0.000 1.002 297 S CB -0.608 62.739 63.200 0.246 0.000 0.829 297 S HN 0.626 nan 8.310 nan 0.000 0.467 298 G N 1.322 109.784 108.800 -0.564 0.000 2.421 298 G HA2 -0.080 3.886 3.960 0.010 0.000 0.216 298 G HA3 -0.080 3.886 3.960 0.010 0.000 0.216 298 G C 1.585 176.222 174.900 -0.438 0.000 1.171 298 G CA 0.940 45.282 45.100 -1.263 0.000 0.775 298 G HN 0.581 nan 8.290 nan 0.000 0.543 299 A N 0.400 123.073 122.820 -0.245 0.000 1.877 299 A HA -0.127 4.198 4.320 0.010 0.000 0.216 299 A C 2.151 179.673 177.584 -0.103 0.000 1.186 299 A CA 2.139 54.016 52.037 -0.266 0.000 0.620 299 A CB -0.938 17.593 19.000 -0.782 0.000 0.822 299 A HN 0.498 nan 8.150 nan 0.000 0.443 300 H N -2.047 116.937 119.070 -0.143 0.000 2.426 300 H HA -0.229 4.333 4.556 0.010 0.000 0.298 300 H C 1.699 177.059 175.328 0.054 0.000 1.107 300 H CA 2.019 58.048 56.048 -0.032 0.000 1.298 300 H CB -0.459 29.302 29.762 -0.001 0.000 1.377 300 H HN 0.705 nan 8.280 nan 0.000 0.519 301 W N 0.113 121.341 121.300 -0.121 0.000 2.354 301 W HA -0.238 4.428 4.660 0.009 0.000 0.315 301 W C 2.470 178.971 176.519 -0.030 0.000 1.206 301 W CA 1.901 59.201 57.345 -0.076 0.000 1.290 301 W CB -0.476 28.981 29.460 -0.006 0.000 1.152 301 W HN 0.269 nan 8.180 nan 0.000 0.489 302 M N 1.192 120.961 119.600 0.281 0.000 2.149 302 M HA -0.205 4.280 4.480 0.010 0.000 0.261 302 M C 1.378 177.786 176.300 0.179 0.000 1.064 302 M CA 2.113 57.549 55.300 0.226 0.000 1.102 302 M CB -0.965 31.761 32.600 0.210 0.000 1.369 302 M HN -0.086 nan 8.290 nan 0.000 0.408 303 D N -0.267 120.247 120.400 0.189 0.000 2.104 303 D HA -0.194 4.452 4.640 0.010 0.000 0.194 303 D C 2.019 178.373 176.300 0.090 0.000 0.994 303 D CA 1.313 55.544 54.000 0.385 0.000 0.830 303 D CB -0.335 40.677 40.800 0.353 0.000 0.959 303 D HN 0.483 nan 8.370 nan 0.000 0.452 304 Q N -0.323 119.355 119.800 -0.204 0.000 2.119 304 Q HA -0.153 4.193 4.340 0.010 0.000 0.201 304 Q C 2.147 177.923 176.000 -0.374 0.000 0.972 304 Q CA 0.836 56.419 55.803 -0.366 0.000 0.847 304 Q CB -0.471 27.966 28.738 -0.502 0.000 0.903 304 Q HN 0.597 nan 8.270 nan 0.000 0.433 305 H N 0.078 118.848 119.070 -0.500 0.000 2.357 305 H HA -0.120 4.442 4.556 0.010 0.000 0.301 305 H C 1.828 177.072 175.328 -0.141 0.000 1.082 305 H CA 1.143 56.944 56.048 -0.412 0.000 1.342 305 H CB -0.178 29.275 29.762 -0.515 0.000 1.389 305 H HN 0.169 nan 8.280 nan 0.000 0.511 306 F N 2.096 122.008 119.950 -0.065 0.000 2.134 306 F HA -0.079 4.454 4.527 0.010 0.000 0.299 306 F C 2.877 178.495 175.800 -0.304 0.000 1.097 306 F CA 1.663 59.608 58.000 -0.092 0.000 1.264 306 F CB -0.565 38.410 39.000 -0.041 0.000 1.001 306 F HN 0.055 nan 8.300 nan 0.000 0.479 307 R N -0.380 119.755 120.500 -0.608 0.000 2.090 307 R HA -0.100 4.246 4.340 0.010 0.000 0.228 307 R C 1.841 177.791 176.300 -0.583 0.000 1.110 307 R CA 1.877 57.467 56.100 -0.850 0.000 0.973 307 R CB -0.429 29.301 30.300 -0.949 0.000 0.869 307 R HN 0.453 nan 8.270 nan 0.000 0.440 308 T N -3.098 111.183 114.554 -0.455 0.000 3.069 308 T HA 0.164 4.519 4.350 0.010 0.000 0.252 308 T C 0.260 174.763 174.700 -0.328 0.000 1.053 308 T CA -0.249 61.636 62.100 -0.360 0.000 0.964 308 T CB 0.514 69.198 68.868 -0.306 0.000 1.005 308 T HN -0.073 nan 8.240 nan 0.000 0.532 309 T N 5.355 119.677 114.554 -0.386 0.000 2.767 309 T HA 0.460 4.816 4.350 0.010 0.000 0.288 309 T C -2.667 171.893 174.700 -0.233 0.000 0.963 309 T CA -1.285 60.610 62.100 -0.343 0.000 1.019 309 T CB 1.428 69.963 68.868 -0.554 0.000 0.923 309 T HN 0.180 nan 8.240 nan 0.000 0.468 310 P HA 0.067 nan 4.420 nan 0.000 0.265 310 P C 1.140 178.386 177.300 -0.090 0.000 1.187 310 P CA -0.124 62.903 63.100 -0.122 0.000 0.766 310 P CB 0.754 32.395 31.700 -0.099 0.000 0.820 311 L N 1.818 123.000 121.223 -0.067 0.000 2.064 311 L HA -0.280 4.065 4.340 0.010 0.000 0.216 311 L C 2.167 179.024 176.870 -0.021 0.000 1.077 311 L CA 1.947 56.770 54.840 -0.029 0.000 0.766 311 L CB -1.081 40.965 42.059 -0.021 0.000 0.890 311 L HN 0.354 nan 8.230 nan 0.000 0.435 312 E N 0.002 120.180 120.200 -0.036 0.000 2.267 312 E HA -0.164 4.191 4.350 0.010 0.000 0.197 312 E C 1.381 177.979 176.600 -0.003 0.000 0.998 312 E CA 1.010 57.389 56.400 -0.036 0.000 0.830 312 E CB -0.027 29.633 29.700 -0.067 0.000 0.751 312 E HN 0.314 nan 8.360 nan 0.000 0.491 313 K N 0.079 120.482 120.400 0.005 0.000 2.536 313 K HA 0.135 4.461 4.320 0.010 0.000 0.203 313 K C -0.170 176.492 176.600 0.104 0.000 1.063 313 K CA -0.195 56.127 56.287 0.059 0.000 1.063 313 K CB 0.495 33.016 32.500 0.035 0.000 0.843 313 K HN -0.019 nan 8.250 nan 0.000 0.521 314 N N 1.551 120.299 118.700 0.080 0.000 2.437 314 N HA 0.141 4.887 4.740 0.010 0.000 0.243 314 N C 0.796 176.451 175.510 0.243 0.000 1.041 314 N CA 0.157 53.309 53.050 0.170 0.000 0.940 314 N CB 1.491 40.039 38.487 0.103 0.000 1.133 314 N HN 0.077 nan 8.380 nan 0.000 0.506 315 A N 6.850 129.901 122.820 0.384 0.000 1.869 315 A HA -0.124 4.201 4.320 0.010 0.000 0.218 315 A C -0.572 177.070 177.584 0.096 0.000 1.203 315 A CA 1.535 53.678 52.037 0.177 0.000 0.638 315 A CB -1.449 17.604 19.000 0.089 0.000 0.831 315 A HN 0.563 nan 8.150 nan 0.000 0.450 316 P HA -0.129 nan 4.420 nan 0.000 0.216 316 P C 1.643 178.971 177.300 0.046 0.000 1.153 316 P CA 1.664 64.779 63.100 0.025 0.000 0.858 316 P CB -0.174 31.468 31.700 -0.098 0.000 0.789 317 V N -0.805 119.177 119.914 0.113 0.000 2.343 317 V HA -0.224 3.901 4.120 0.010 0.000 0.247 317 V C 2.435 178.531 176.094 0.005 0.000 1.051 317 V CA 1.681 64.037 62.300 0.093 0.000 1.036 317 V CB -1.288 30.614 31.823 0.132 0.000 0.654 317 V HN 0.069 nan 8.190 nan 0.000 0.451 318 L N -0.860 120.342 121.223 -0.035 0.000 2.093 318 L HA -0.143 4.203 4.340 0.010 0.000 0.208 318 L C 2.394 179.187 176.870 -0.128 0.000 1.085 318 L CA 1.328 56.069 54.840 -0.166 0.000 0.755 318 L CB -0.480 41.382 42.059 -0.329 0.000 0.904 318 L HN 0.286 nan 8.230 nan 0.000 0.435 319 L N -0.552 120.648 121.223 -0.040 0.000 2.056 319 L HA -0.182 4.164 4.340 0.010 0.000 0.207 319 L C 2.847 179.754 176.870 0.061 0.000 1.078 319 L CA 1.127 55.990 54.840 0.038 0.000 0.749 319 L CB -0.648 41.450 42.059 0.066 0.000 0.901 319 L HN 0.250 nan 8.230 nan 0.000 0.433 320 A N -0.400 122.437 122.820 0.029 0.000 1.873 320 A HA -0.181 4.145 4.320 0.010 0.000 0.215 320 A C 2.220 179.788 177.584 -0.025 0.000 1.186 320 A CA 1.340 53.378 52.037 0.001 0.000 0.616 320 A CB -0.310 18.673 19.000 -0.028 0.000 0.823 320 A HN 0.258 nan 8.150 nan 0.000 0.442 321 M N -0.270 119.307 119.600 -0.037 0.000 2.296 321 M HA 0.032 4.517 4.480 0.010 0.000 0.265 321 M C 2.011 178.312 176.300 0.001 0.000 1.064 321 M CA 0.934 56.211 55.300 -0.039 0.000 1.109 321 M CB -1.496 31.063 32.600 -0.068 0.000 1.396 321 M HN 0.357 nan 8.290 nan 0.000 0.430 322 L N -0.629 120.596 121.223 0.004 0.000 2.056 322 L HA -0.100 4.246 4.340 0.010 0.000 0.207 322 L C 2.631 179.578 176.870 0.129 0.000 1.078 322 L CA 1.286 56.145 54.840 0.032 0.000 0.749 322 L CB -1.271 40.850 42.059 0.104 0.000 0.901 322 L HN 0.368 nan 8.230 nan 0.000 0.433 323 G N 0.305 109.224 108.800 0.198 0.000 2.440 323 G HA2 -0.241 3.725 3.960 0.010 0.000 0.218 323 G HA3 -0.241 3.725 3.960 0.010 0.000 0.218 323 G C 1.591 176.660 174.900 0.283 0.000 1.154 323 G CA 0.752 46.022 45.100 0.284 0.000 0.767 323 G HN 0.280 nan 8.290 nan 0.000 0.552 324 I N -0.681 120.003 120.570 0.191 0.000 2.208 324 I HA -0.193 3.983 4.170 0.010 0.000 0.245 324 I C 2.552 178.859 176.117 0.316 0.000 1.097 324 I CA 1.127 62.567 61.300 0.232 0.000 1.363 324 I CB -0.253 37.793 38.000 0.078 0.000 1.051 324 I HN 0.456 nan 8.210 nan 0.000 0.413 325 W N 1.269 122.575 121.300 0.010 0.000 2.333 325 W HA -0.308 4.358 4.660 0.010 0.000 0.316 325 W C 2.347 178.922 176.519 0.092 0.000 1.215 325 W CA 1.509 58.828 57.345 -0.043 0.000 1.278 325 W CB -0.360 28.952 29.460 -0.247 0.000 1.154 325 W HN 0.111 nan 8.180 nan 0.000 0.486 326 Y N 0.340 120.807 120.300 0.278 0.000 2.314 326 Y HA -0.107 4.448 4.550 0.010 0.000 0.293 326 Y C 2.439 178.431 175.900 0.153 0.000 1.129 326 Y CA 1.225 59.411 58.100 0.143 0.000 1.201 326 Y CB -1.027 37.490 38.460 0.096 0.000 0.999 326 Y HN -0.065 nan 8.280 nan 0.000 0.541 327 I N -0.229 120.545 120.570 0.340 0.000 2.206 327 I HA -0.245 3.931 4.170 0.010 0.000 0.239 327 I C 1.311 177.571 176.117 0.237 0.000 1.078 327 I CA 1.494 62.971 61.300 0.296 0.000 1.367 327 I CB -0.278 37.963 38.000 0.402 0.000 1.078 327 I HN 0.152 nan 8.210 nan 0.000 0.413 328 N N -0.918 117.948 118.700 0.277 0.000 2.424 328 N HA -0.011 4.735 4.740 0.010 0.000 0.178 328 N C 1.473 177.046 175.510 0.105 0.000 1.060 328 N CA 0.440 53.649 53.050 0.265 0.000 0.901 328 N CB 0.265 39.017 38.487 0.442 0.000 0.979 328 N HN 0.305 nan 8.380 nan 0.000 0.451 329 C N -1.134 118.103 119.300 -0.104 0.000 2.393 329 C HA 0.264 4.730 4.460 0.010 0.000 0.332 329 C C 1.892 176.374 174.990 -0.846 0.000 1.423 329 C CA -0.207 58.462 59.018 -0.581 0.000 2.097 329 C CB -0.865 26.314 27.740 -0.935 0.000 2.274 329 C HN 0.347 nan 8.230 nan 0.000 0.570 330 F N 1.260 120.870 119.950 -0.567 0.000 2.416 330 F HA 0.230 4.763 4.527 0.009 0.000 0.296 330 F C 2.085 177.830 175.800 -0.091 0.000 1.099 330 F CA 1.527 59.356 58.000 -0.285 0.000 1.427 330 F CB -0.322 38.610 39.000 -0.112 0.000 1.079 330 F HN 0.404 nan 8.300 nan 0.000 0.536 331 G N -0.040 108.828 108.800 0.114 0.000 2.149 331 G HA2 -0.278 3.688 3.960 0.010 0.000 0.235 331 G HA3 -0.278 3.688 3.960 0.010 0.000 0.235 331 G C -0.129 174.841 174.900 0.117 0.000 1.018 331 G CA -0.216 44.944 45.100 0.100 0.000 0.728 331 G HN 0.282 nan 8.290 nan 0.000 0.508 332 C N 0.622 120.014 119.300 0.154 0.000 2.629 332 C HA 0.339 4.804 4.460 0.010 0.000 0.410 332 C C 1.849 176.905 174.990 0.110 0.000 1.339 332 C CA -0.091 58.997 59.018 0.118 0.000 1.810 332 C CB 0.518 28.323 27.740 0.107 0.000 2.549 332 C HN 0.623 nan 8.230 nan 0.000 0.589 333 E N 0.568 120.814 120.200 0.076 0.000 2.216 333 E HA -0.069 4.287 4.350 0.010 0.000 0.192 333 E C 1.118 177.772 176.600 0.090 0.000 0.988 333 E CA 0.952 57.389 56.400 0.061 0.000 0.834 333 E CB 0.282 29.993 29.700 0.019 0.000 0.772 333 E HN 0.897 nan 8.360 nan 0.000 0.479 334 T N -1.814 112.817 114.554 0.128 0.000 2.930 334 T HA 0.441 4.797 4.350 0.010 0.000 0.290 334 T C -0.743 174.079 174.700 0.204 0.000 1.052 334 T CA -1.014 61.214 62.100 0.212 0.000 1.017 334 T CB 2.250 71.326 68.868 0.348 0.000 1.137 334 T HN -0.185 nan 8.240 nan 0.000 0.511 335 Q N 0.972 120.880 119.800 0.180 0.000 2.320 335 Q HA 0.671 5.016 4.340 0.010 0.000 0.268 335 Q C -0.983 174.913 176.000 -0.173 0.000 1.023 335 Q CA -0.474 55.354 55.803 0.040 0.000 0.744 335 Q CB 1.321 30.091 28.738 0.053 0.000 1.246 335 Q HN 1.093 nan 8.270 nan 0.000 0.462 336 A N 3.337 125.949 122.820 -0.346 0.000 2.331 336 A HA 0.693 5.018 4.320 0.010 0.000 0.283 336 A C -0.838 176.480 177.584 -0.443 0.000 1.142 336 A CA -0.502 51.074 52.037 -0.768 0.000 0.812 336 A CB 0.879 19.345 19.000 -0.890 0.000 1.074 336 A HN 0.558 nan 8.150 nan 0.000 0.497 337 V N 4.052 123.719 119.914 -0.413 0.000 2.376 337 V HA 0.376 4.501 4.120 0.010 0.000 0.287 337 V C -0.548 175.486 176.094 -0.100 0.000 1.015 337 V CA -0.104 62.096 62.300 -0.165 0.000 0.834 337 V CB 0.817 32.584 31.823 -0.094 0.000 1.001 337 V HN 0.710 nan 8.190 nan 0.000 0.428 338 L N 7.550 128.729 121.223 -0.073 0.000 2.401 338 L HA 0.498 4.844 4.340 0.010 0.000 0.263 338 L C -2.638 174.385 176.870 0.256 0.000 1.004 338 L CA -1.430 53.409 54.840 -0.001 0.000 0.881 338 L CB 2.339 44.228 42.059 -0.283 0.000 1.219 338 L HN 0.394 nan 8.230 nan 0.000 0.441 339 P HA 0.162 nan 4.420 nan 0.000 0.300 339 P C -1.055 176.462 177.300 0.362 0.000 1.356 339 P CA -0.514 62.807 63.100 0.368 0.000 0.823 339 P CB 0.839 32.693 31.700 0.256 0.000 0.934 340 Y N 2.888 123.347 120.300 0.264 0.000 2.603 340 Y HA 0.244 4.800 4.550 0.010 0.000 0.341 340 Y C 0.788 176.787 175.900 0.165 0.000 1.272 340 Y CA 0.445 58.680 58.100 0.226 0.000 1.891 340 Y CB -0.365 38.268 38.460 0.289 0.000 1.910 340 Y HN 0.353 nan 8.280 nan 0.000 0.432 341 D N 1.209 121.738 120.400 0.215 0.000 2.484 341 D HA 0.009 4.655 4.640 0.010 0.000 0.206 341 D C 0.320 176.712 176.300 0.154 0.000 1.322 341 D CA -0.173 53.943 54.000 0.193 0.000 0.913 341 D CB 1.283 42.226 40.800 0.239 0.000 1.559 341 D HN 0.185 nan 8.370 nan 0.000 0.565 342 Q N 2.027 121.871 119.800 0.073 0.000 2.135 342 Q HA -0.152 4.194 4.340 0.010 0.000 0.204 342 Q C 1.386 177.500 176.000 0.190 0.000 0.981 342 Q CA 1.482 57.312 55.803 0.046 0.000 0.856 342 Q CB -0.151 28.517 28.738 -0.117 0.000 0.902 342 Q HN 0.711 nan 8.270 nan 0.000 0.425 343 Y N -0.710 119.697 120.300 0.179 0.000 2.315 343 Y HA -0.193 4.362 4.550 0.010 0.000 0.288 343 Y C 1.489 177.470 175.900 0.134 0.000 1.154 343 Y CA -0.013 58.193 58.100 0.176 0.000 1.229 343 Y CB 0.262 38.798 38.460 0.126 0.000 0.980 343 Y HN 0.047 nan 8.280 nan 0.000 0.540 344 L N 0.150 121.537 121.223 0.275 0.000 2.728 344 L HA 0.020 4.366 4.340 0.010 0.000 0.235 344 L C 1.456 178.434 176.870 0.180 0.000 1.197 344 L CA 0.512 55.453 54.840 0.168 0.000 0.992 344 L CB -1.093 41.023 42.059 0.094 0.000 1.263 344 L HN 0.354 nan 8.230 nan 0.000 0.484 345 H N -3.219 115.942 119.070 0.152 0.000 2.568 345 H HA -0.011 4.551 4.556 0.009 0.000 0.281 345 H C 1.790 177.191 175.328 0.123 0.000 1.028 345 H CA 0.792 56.913 56.048 0.122 0.000 1.199 345 H CB -0.007 29.800 29.762 0.075 0.000 1.352 345 H HN 0.005 nan 8.280 nan 0.000 0.605 346 R N -1.032 119.323 120.500 -0.242 0.000 2.509 346 R HA 0.192 4.538 4.340 0.010 0.000 0.297 346 R C 0.763 177.080 176.300 0.028 0.000 0.951 346 R CA -0.329 55.674 56.100 -0.161 0.000 1.103 346 R CB -0.782 29.302 30.300 -0.360 0.000 1.283 346 R HN 0.329 nan 8.270 nan 0.000 0.534 347 F N 0.751 120.689 119.950 -0.020 0.000 2.051 347 F HA -0.110 4.422 4.527 0.010 0.000 0.296 347 F C 1.988 177.893 175.800 0.175 0.000 1.122 347 F CA 1.951 60.006 58.000 0.091 0.000 1.201 347 F CB -0.516 38.568 39.000 0.139 0.000 0.978 347 F HN 0.095 nan 8.300 nan 0.000 0.472 348 A N 0.351 123.275 122.820 0.175 0.000 1.892 348 A HA -0.202 4.124 4.320 0.010 0.000 0.218 348 A C 2.406 179.982 177.584 -0.014 0.000 1.188 348 A CA 2.436 54.502 52.037 0.047 0.000 0.631 348 A CB -1.694 17.351 19.000 0.076 0.000 0.822 348 A HN 0.543 nan 8.150 nan 0.000 0.447 349 A N -1.837 120.987 122.820 0.006 0.000 1.933 349 A HA -0.097 4.229 4.320 0.010 0.000 0.218 349 A C 2.112 179.631 177.584 -0.109 0.000 1.175 349 A CA 1.705 53.724 52.037 -0.031 0.000 0.628 349 A CB -0.787 18.206 19.000 -0.011 0.000 0.814 349 A HN 0.778 nan 8.150 nan 0.000 0.444 350 Y N -0.610 119.530 120.300 -0.266 0.000 2.097 350 Y HA -0.226 4.330 4.550 0.010 0.000 0.282 350 Y C 1.797 177.370 175.900 -0.546 0.000 1.152 350 Y CA 2.074 59.912 58.100 -0.437 0.000 1.136 350 Y CB -0.482 37.625 38.460 -0.587 0.000 0.975 350 Y HN 0.279 nan 8.280 nan 0.000 0.498 351 F N 0.186 119.904 119.950 -0.387 0.000 2.661 351 F HA -0.056 4.476 4.527 0.009 0.000 0.298 351 F C 2.541 178.148 175.800 -0.322 0.000 1.137 351 F CA 1.042 58.785 58.000 -0.428 0.000 1.454 351 F CB -0.321 38.406 39.000 -0.455 0.000 1.103 351 F HN 0.162 nan 8.300 nan 0.000 0.577 352 Q N 0.562 120.285 119.800 -0.129 0.000 2.124 352 Q HA -0.274 4.072 4.340 0.010 0.000 0.202 352 Q C 2.238 178.154 176.000 -0.139 0.000 0.977 352 Q CA 1.749 57.502 55.803 -0.083 0.000 0.850 352 Q CB -0.064 28.642 28.738 -0.053 0.000 0.901 352 Q HN 0.550 nan 8.270 nan 0.000 0.429 353 Q N -1.041 118.601 119.800 -0.263 0.000 2.062 353 Q HA -0.069 4.277 4.340 0.010 0.000 0.196 353 Q C 1.962 177.756 176.000 -0.343 0.000 0.967 353 Q CA 1.316 56.939 55.803 -0.300 0.000 0.832 353 Q CB -0.307 28.197 28.738 -0.390 0.000 0.899 353 Q HN 0.447 nan 8.270 nan 0.000 0.442 354 G N 0.895 109.381 108.800 -0.522 0.000 2.440 354 G HA2 -0.297 3.669 3.960 0.010 0.000 0.218 354 G HA3 -0.297 3.669 3.960 0.010 0.000 0.218 354 G C 1.222 176.043 174.900 -0.132 0.000 1.154 354 G CA 1.078 45.905 45.100 -0.456 0.000 0.767 354 G HN 0.415 nan 8.290 nan 0.000 0.552 355 D N 0.221 120.607 120.400 -0.023 0.000 2.107 355 D HA -0.000 4.646 4.640 0.010 0.000 0.204 355 D C 2.761 179.081 176.300 0.033 0.000 0.978 355 D CA 0.638 54.673 54.000 0.059 0.000 0.852 355 D CB -0.224 40.617 40.800 0.070 0.000 1.008 355 D HN 0.241 nan 8.370 nan 0.000 0.458 356 M N 0.481 120.081 119.600 0.000 0.000 2.082 356 M HA -0.167 4.319 4.480 0.010 0.000 0.258 356 M C 2.179 178.471 176.300 -0.014 0.000 1.069 356 M CA 1.463 56.762 55.300 -0.002 0.000 1.102 356 M CB -0.276 32.314 32.600 -0.017 0.000 1.336 356 M HN 0.051 nan 8.290 nan 0.000 0.404 357 E N -0.606 119.565 120.200 -0.048 0.000 2.418 357 E HA -0.084 4.272 4.350 0.010 0.000 0.197 357 E C 1.663 178.253 176.600 -0.016 0.000 1.026 357 E CA 0.584 56.960 56.400 -0.040 0.000 0.862 357 E CB 0.271 29.927 29.700 -0.075 0.000 0.799 357 E HN 0.379 nan 8.360 nan 0.000 0.518 358 S N 0.248 115.942 115.700 -0.009 0.000 2.387 358 S HA 0.058 4.534 4.470 0.010 0.000 0.221 358 S C 1.064 175.680 174.600 0.027 0.000 1.041 358 S CA 0.437 58.636 58.200 -0.002 0.000 0.959 358 S CB 0.072 63.288 63.200 0.026 0.000 0.843 358 S HN 0.309 nan 8.310 nan 0.000 0.488 359 N N 0.717 119.465 118.700 0.081 0.000 2.328 359 N HA 0.205 4.951 4.740 0.010 0.000 0.247 359 N C 0.107 175.644 175.510 0.044 0.000 1.165 359 N CA -0.270 52.860 53.050 0.133 0.000 0.873 359 N CB 0.916 39.605 38.487 0.336 0.000 1.125 359 N HN 0.209 nan 8.380 nan 0.000 0.513 360 G N 1.174 109.991 108.800 0.030 0.000 3.714 360 G HA2 0.153 4.118 3.960 0.010 0.000 0.276 360 G HA3 0.153 4.118 3.960 0.010 0.000 0.276 360 G C -0.019 174.906 174.900 0.041 0.000 1.058 360 G CA -0.159 44.943 45.100 0.004 0.000 1.700 360 G HN -0.018 nan 8.290 nan 0.000 0.605 361 K N 0.476 120.902 120.400 0.044 0.000 2.395 361 K HA 0.353 4.679 4.320 0.010 0.000 0.247 361 K C -0.400 176.284 176.600 0.139 0.000 0.973 361 K CA -1.033 55.329 56.287 0.125 0.000 0.828 361 K CB 1.876 34.440 32.500 0.107 0.000 1.272 361 K HN 0.439 nan 8.250 nan 0.000 0.439 362 Y N -1.423 118.843 120.300 -0.056 0.000 2.610 362 Y HA 0.434 4.991 4.550 0.011 0.000 0.254 362 Y C -0.167 175.686 175.900 -0.078 0.000 1.110 362 Y CA -0.612 57.427 58.100 -0.101 0.000 1.238 362 Y CB 0.873 39.276 38.460 -0.095 0.000 1.322 362 Y HN 0.126 nan 8.280 nan 0.000 0.547 363 I N 3.395 123.736 120.570 -0.382 0.000 2.389 363 I HA 0.243 4.419 4.170 0.010 0.000 0.288 363 I C 0.595 176.632 176.117 -0.133 0.000 0.999 363 I CA -0.784 60.287 61.300 -0.382 0.000 1.129 363 I CB 1.363 39.088 38.000 -0.459 0.000 1.288 363 I HN 0.302 nan 8.210 nan 0.000 0.444 364 T N 2.775 117.276 114.554 -0.089 0.000 2.732 364 T HA 0.248 4.604 4.350 0.010 0.000 0.287 364 T C 1.108 175.813 174.700 0.007 0.000 0.993 364 T CA -0.355 61.744 62.100 -0.002 0.000 0.966 364 T CB 1.137 70.016 68.868 0.018 0.000 1.047 364 T HN 0.555 nan 8.240 nan 0.000 0.527 365 K N 0.271 120.696 120.400 0.041 0.000 2.283 365 K HA -0.052 4.274 4.320 0.010 0.000 0.202 365 K C 2.488 179.103 176.600 0.025 0.000 1.048 365 K CA 1.280 57.596 56.287 0.049 0.000 0.948 365 K CB -0.190 32.351 32.500 0.068 0.000 0.742 365 K HN 0.737 nan 8.250 nan 0.000 0.458 366 S N -0.861 114.846 115.700 0.012 0.000 2.528 366 S HA 0.108 4.584 4.470 0.010 0.000 0.219 366 S C 1.408 175.996 174.600 -0.020 0.000 0.985 366 S CA 0.410 58.611 58.200 0.001 0.000 0.914 366 S CB 0.437 63.640 63.200 0.005 0.000 0.776 366 S HN 0.402 nan 8.310 nan 0.000 0.526 367 G N 0.668 109.444 108.800 -0.040 0.000 2.159 367 G HA2 -0.041 3.925 3.960 0.010 0.000 0.227 367 G HA3 -0.041 3.925 3.960 0.010 0.000 0.227 367 G C 0.216 175.063 174.900 -0.088 0.000 0.986 367 G CA -0.147 44.909 45.100 -0.073 0.000 0.651 367 G HN 1.191 nan 8.290 nan 0.000 0.523 368 A N 0.126 122.905 122.820 -0.069 0.000 2.351 368 A HA 0.737 5.063 4.320 0.010 0.000 0.257 368 A C 0.786 178.303 177.584 -0.112 0.000 1.087 368 A CA 0.388 52.385 52.037 -0.067 0.000 0.798 368 A CB 0.197 19.177 19.000 -0.032 0.000 1.033 368 A HN 1.346 nan 8.150 nan 0.000 0.488 369 R N 1.514 121.953 120.500 -0.102 0.000 2.267 369 R HA 0.446 4.792 4.340 0.010 0.000 0.319 369 R C -0.762 175.466 176.300 -0.120 0.000 1.067 369 R CA -0.480 55.548 56.100 -0.120 0.000 0.936 369 R CB -0.280 29.988 30.300 -0.054 0.000 1.006 369 R HN 0.212 nan 8.270 nan 0.000 0.452 370 V N 3.454 123.262 119.914 -0.176 0.000 2.788 370 V HA -0.029 4.097 4.120 0.010 0.000 0.307 370 V C 0.512 176.436 176.094 -0.283 0.000 1.069 370 V CA 0.712 62.815 62.300 -0.328 0.000 1.173 370 V CB 0.580 32.148 31.823 -0.425 0.000 0.925 370 V HN 1.067 nan 8.190 nan 0.000 0.492 371 D N 2.135 122.329 120.400 -0.344 0.000 2.650 371 D HA 0.196 4.841 4.640 0.010 0.000 0.265 371 D C -0.163 176.104 176.300 -0.055 0.000 1.339 371 D CA -0.311 53.613 54.000 -0.127 0.000 0.816 371 D CB 0.034 40.828 40.800 -0.010 0.000 1.091 371 D HN 0.841 nan 8.370 nan 0.000 0.483 372 H N -3.270 115.785 119.070 -0.024 0.000 3.017 372 H HA 0.512 5.074 4.556 0.010 0.000 0.346 372 H C -0.516 174.742 175.328 -0.117 0.000 1.286 372 H CA -0.954 55.078 56.048 -0.026 0.000 1.120 372 H CB 0.422 30.172 29.762 -0.020 0.000 1.860 372 H HN -0.313 nan 8.280 nan 0.000 0.542 373 Q N 0.765 120.612 119.800 0.078 0.000 2.421 373 Q HA 0.283 4.629 4.340 0.010 0.000 0.255 373 Q C 0.362 176.140 176.000 -0.371 0.000 1.013 373 Q CA 0.815 56.565 55.803 -0.087 0.000 0.895 373 Q CB 1.363 30.093 28.738 -0.014 0.000 1.271 373 Q HN 1.000 nan 8.270 nan 0.000 0.460 374 T N -2.869 111.326 114.554 -0.598 0.000 2.586 374 T HA 0.559 4.915 4.350 0.010 0.000 0.224 374 T C 0.497 174.602 174.700 -0.991 0.000 0.878 374 T CA -0.283 61.016 62.100 -1.334 0.000 1.153 374 T CB -0.206 68.174 68.868 -0.813 0.000 1.777 374 T HN 0.604 nan 8.240 nan 0.000 0.522 375 G N 3.367 111.776 108.800 -0.652 0.000 2.187 375 G HA2 0.405 4.370 3.960 0.010 0.000 0.239 375 G HA3 0.405 4.370 3.960 0.010 0.000 0.239 375 G C -2.094 172.802 174.900 -0.006 0.000 1.200 375 G CA -0.532 44.519 45.100 -0.081 0.000 0.888 375 G HN 0.718 nan 8.290 nan 0.000 0.482 376 P HA 0.348 nan 4.420 nan 0.000 0.278 376 P C -0.084 177.267 177.300 0.085 0.000 1.266 376 P CA -0.698 62.464 63.100 0.104 0.000 0.807 376 P CB 1.470 33.268 31.700 0.164 0.000 1.094 377 I N 0.807 121.429 120.570 0.087 0.000 2.396 377 I HA 0.134 4.310 4.170 0.010 0.000 0.289 377 I C 0.196 176.422 176.117 0.183 0.000 1.056 377 I CA -0.594 60.759 61.300 0.089 0.000 1.365 377 I CB 0.970 38.997 38.000 0.045 0.000 1.407 377 I HN -0.022 nan 8.210 nan 0.000 0.509 378 V N 7.599 127.600 119.914 0.145 0.000 2.394 378 V HA 0.449 4.575 4.120 0.010 0.000 0.282 378 V C -0.327 175.885 176.094 0.197 0.000 1.031 378 V CA -0.331 62.047 62.300 0.130 0.000 0.881 378 V CB 1.129 32.967 31.823 0.025 0.000 0.982 378 V HN 0.766 nan 8.190 nan 0.000 0.451 379 W N 3.263 124.519 121.300 -0.073 0.000 3.038 379 W HA 0.915 5.581 4.660 0.011 0.000 0.347 379 W C -0.204 176.269 176.519 -0.076 0.000 1.219 379 W CA -0.930 56.360 57.345 -0.092 0.000 1.142 379 W CB 1.483 30.857 29.460 -0.144 0.000 1.484 379 W HN 0.973 nan 8.180 nan 0.000 0.586 380 G N 0.857 109.634 108.800 -0.038 0.000 2.347 380 G HA2 0.368 4.334 3.960 0.010 0.000 0.303 380 G HA3 0.368 4.334 3.960 0.010 0.000 0.303 380 G C -2.458 172.515 174.900 0.122 0.000 1.481 380 G CA -0.832 44.166 45.100 -0.168 0.000 0.914 380 G HN 0.596 nan 8.290 nan 0.000 0.638 381 E N 0.074 120.428 120.200 0.257 0.000 2.356 381 E HA 0.748 5.104 4.350 0.010 0.000 0.275 381 E C -2.282 174.434 176.600 0.193 0.000 0.904 381 E CA -1.414 55.157 56.400 0.285 0.000 0.757 381 E CB 3.166 33.133 29.700 0.445 0.000 1.232 381 E HN 0.418 nan 8.360 nan 0.000 0.442 382 P HA 0.275 nan 4.420 nan 0.000 0.307 382 P C 0.532 177.745 177.300 -0.145 0.000 1.306 382 P CA 0.364 63.490 63.100 0.042 0.000 0.742 382 P CB 0.023 31.793 31.700 0.116 0.000 1.349 383 G N -0.391 108.288 108.800 -0.203 0.000 2.568 383 G HA2 -0.317 3.649 3.960 0.010 0.000 0.334 383 G HA3 -0.317 3.649 3.960 0.010 0.000 0.334 383 G C 0.974 175.438 174.900 -0.727 0.000 1.348 383 G CA 1.745 46.640 45.100 -0.342 0.000 0.949 383 G HN 0.768 nan 8.290 nan 0.000 0.532 384 T N -1.772 112.557 114.554 -0.374 0.000 3.081 384 T HA 0.135 4.491 4.350 0.010 0.000 0.250 384 T C 1.733 176.320 174.700 -0.189 0.000 1.100 384 T CA 1.064 63.003 62.100 -0.268 0.000 1.038 384 T CB -0.118 68.759 68.868 0.016 0.000 0.962 384 T HN 0.575 nan 8.240 nan 0.000 0.516 385 N N 2.045 120.636 118.700 -0.181 0.000 2.137 385 N HA -0.118 4.628 4.740 0.010 0.000 0.190 385 N C 2.181 177.548 175.510 -0.237 0.000 1.017 385 N CA 1.537 54.512 53.050 -0.124 0.000 0.859 385 N CB -0.529 37.901 38.487 -0.094 0.000 1.002 385 N HN 0.610 nan 8.380 nan 0.000 0.428 386 G N 1.350 109.877 108.800 -0.454 0.000 2.422 386 G HA2 -0.262 3.703 3.960 0.010 0.000 0.218 386 G HA3 -0.262 3.703 3.960 0.010 0.000 0.218 386 G C 1.396 175.559 174.900 -1.229 0.000 1.146 386 G CA 0.451 45.004 45.100 -0.912 0.000 0.769 386 G HN 0.380 nan 8.290 nan 0.000 0.547 387 Q N -0.565 118.394 119.800 -1.402 0.000 2.308 387 Q HA -0.118 4.227 4.340 0.010 0.000 0.209 387 Q C 1.847 177.456 176.000 -0.652 0.000 0.985 387 Q CA 1.155 56.238 55.803 -1.200 0.000 0.881 387 Q CB -0.096 28.179 28.738 -0.773 0.000 0.917 387 Q HN 0.668 nan 8.270 nan 0.000 0.443 388 H N -2.567 116.284 119.070 -0.365 0.000 2.740 388 H HA 0.306 4.868 4.556 0.009 0.000 0.265 388 H C 1.233 176.486 175.328 -0.126 0.000 0.978 388 H CA 0.646 56.586 56.048 -0.179 0.000 1.198 388 H CB 0.793 30.470 29.762 -0.141 0.000 1.467 388 H HN 0.240 nan 8.280 nan 0.000 0.511 389 A N 0.761 123.521 122.820 -0.100 0.000 1.944 389 A HA 0.094 4.420 4.320 0.010 0.000 0.207 389 A C 1.263 178.936 177.584 0.149 0.000 1.265 389 A CA 0.448 52.496 52.037 0.018 0.000 0.712 389 A CB -0.124 18.919 19.000 0.072 0.000 0.915 389 A HN 0.288 nan 8.150 nan 0.000 0.470 390 F N -5.203 114.902 119.950 0.258 0.000 2.915 390 F HA 0.443 4.975 4.527 0.009 0.000 0.347 390 F C 1.015 177.072 175.800 0.429 0.000 1.104 390 F CA -0.904 57.281 58.000 0.309 0.000 1.126 390 F CB -0.159 39.037 39.000 0.328 0.000 1.145 390 F HN -0.003 nan 8.300 nan 0.000 0.541 391 Y N 1.973 122.301 120.300 0.047 0.000 2.315 391 Y HA -0.194 4.361 4.550 0.009 0.000 0.288 391 Y C 2.735 178.854 175.900 0.365 0.000 1.154 391 Y CA 1.601 59.852 58.100 0.252 0.000 1.229 391 Y CB -0.891 37.688 38.460 0.197 0.000 0.980 391 Y HN 0.346 nan 8.280 nan 0.000 0.540 392 Q N 0.676 120.713 119.800 0.394 0.000 2.096 392 Q HA -0.232 4.114 4.340 0.010 0.000 0.208 392 Q C 2.218 178.371 176.000 0.255 0.000 0.993 392 Q CA 2.095 58.064 55.803 0.277 0.000 0.862 392 Q CB -0.852 27.991 28.738 0.176 0.000 0.915 392 Q HN 0.625 nan 8.270 nan 0.000 0.416 393 L N -0.736 120.641 121.223 0.258 0.000 2.291 393 L HA 0.022 4.368 4.340 0.010 0.000 0.214 393 L C 1.972 178.955 176.870 0.189 0.000 1.120 393 L CA 0.687 55.640 54.840 0.188 0.000 0.799 393 L CB -0.054 42.099 42.059 0.158 0.000 0.925 393 L HN 0.342 nan 8.230 nan 0.000 0.446 394 I N -1.006 119.713 120.570 0.250 0.000 2.286 394 I HA -0.251 3.925 4.170 0.010 0.000 0.245 394 I C 2.125 178.272 176.117 0.050 0.000 1.104 394 I CA 1.024 62.401 61.300 0.128 0.000 1.397 394 I CB -0.379 37.645 38.000 0.041 0.000 1.072 394 I HN 0.322 nan 8.210 nan 0.000 0.417 395 H N 0.549 119.713 119.070 0.156 0.000 2.317 395 H HA -0.020 4.541 4.556 0.009 0.000 0.304 395 H C 1.273 176.637 175.328 0.061 0.000 1.067 395 H CA 1.147 57.303 56.048 0.181 0.000 1.352 395 H CB 0.161 30.138 29.762 0.359 0.000 1.398 395 H HN 0.277 nan 8.280 nan 0.000 0.510 396 Q N 0.299 120.175 119.800 0.128 0.000 2.157 396 Q HA 0.233 4.579 4.340 0.010 0.000 0.229 396 Q C 0.574 176.579 176.000 0.008 0.000 0.827 396 Q CA -0.199 55.588 55.803 -0.026 0.000 1.055 396 Q CB 1.810 30.445 28.738 -0.172 0.000 1.157 396 Q HN 0.330 nan 8.270 nan 0.000 0.482 397 G N 0.734 109.563 108.800 0.048 0.000 2.494 397 G HA2 0.157 4.123 3.960 0.010 0.000 0.270 397 G HA3 0.157 4.123 3.960 0.010 0.000 0.270 397 G C 0.649 175.561 174.900 0.020 0.000 1.423 397 G CA 0.130 45.252 45.100 0.037 0.000 1.055 397 G HN 0.218 nan 8.290 nan 0.000 0.536 398 T N -2.385 112.178 114.554 0.016 0.000 3.182 398 T HA 0.367 4.723 4.350 0.010 0.000 0.277 398 T C 0.121 174.829 174.700 0.013 0.000 1.013 398 T CA -0.361 61.746 62.100 0.011 0.000 0.900 398 T CB 0.146 69.017 68.868 0.006 0.000 1.098 398 T HN 0.239 nan 8.240 nan 0.000 0.543 399 K N 1.609 122.019 120.400 0.016 0.000 2.292 399 K HA 0.454 4.780 4.320 0.010 0.000 0.257 399 K C -0.913 175.694 176.600 0.012 0.000 0.940 399 K CA -0.701 55.595 56.287 0.015 0.000 0.811 399 K CB 2.567 35.071 32.500 0.007 0.000 1.120 399 K HN 0.269 nan 8.250 nan 0.000 0.428 400 M N 4.537 124.138 119.600 0.001 0.000 2.146 400 M HA 0.270 4.756 4.480 0.010 0.000 0.352 400 M C -0.991 175.279 176.300 -0.050 0.000 1.343 400 M CA 0.029 55.299 55.300 -0.049 0.000 1.115 400 M CB 0.095 32.647 32.600 -0.080 0.000 1.657 400 M HN 0.555 nan 8.290 nan 0.000 0.471 401 I N 7.915 128.447 120.570 -0.064 0.000 2.493 401 I HA 0.351 4.527 4.170 0.010 0.000 0.279 401 I C -2.293 173.760 176.117 -0.106 0.000 1.045 401 I CA -2.034 59.256 61.300 -0.016 0.000 1.106 401 I CB 1.446 39.521 38.000 0.125 0.000 1.216 401 I HN 0.481 nan 8.210 nan 0.000 0.459 402 P HA 0.033 nan 4.420 nan 0.000 0.264 402 P C -0.878 176.365 177.300 -0.095 0.000 1.193 402 P CA 0.041 63.006 63.100 -0.225 0.000 0.763 402 P CB 0.360 31.945 31.700 -0.191 0.000 0.810 403 C N 3.249 122.523 119.300 -0.042 0.000 2.441 403 C HA 0.361 4.826 4.460 0.010 0.000 0.318 403 C C -0.286 174.773 174.990 0.115 0.000 1.222 403 C CA -0.322 58.677 59.018 -0.032 0.000 1.474 403 C CB 1.233 28.959 27.740 -0.024 0.000 2.125 403 C HN 0.492 nan 8.230 nan 0.000 0.479 404 D N 1.968 122.400 120.400 0.053 0.000 2.373 404 D HA 0.483 5.129 4.640 0.010 0.000 0.227 404 D C -0.777 175.635 176.300 0.187 0.000 1.091 404 D CA 0.062 54.186 54.000 0.207 0.000 0.840 404 D CB 0.546 41.488 40.800 0.236 0.000 1.060 404 D HN 0.268 nan 8.370 nan 0.000 0.502 405 F N 2.525 122.577 119.950 0.169 0.000 2.404 405 F HA 0.419 4.952 4.527 0.010 0.000 0.354 405 F C -0.166 175.937 175.800 0.506 0.000 1.122 405 F CA -0.733 57.411 58.000 0.240 0.000 1.080 405 F CB 0.780 39.653 39.000 -0.212 0.000 1.131 405 F HN 0.053 nan 8.300 nan 0.000 0.471 406 L N 5.203 126.852 121.223 0.710 0.000 2.354 406 L HA 0.718 5.064 4.340 0.010 0.000 0.269 406 L C -0.675 176.377 176.870 0.303 0.000 1.005 406 L CA -0.629 54.545 54.840 0.555 0.000 0.819 406 L CB 2.165 44.533 42.059 0.515 0.000 1.311 406 L HN 0.579 nan 8.230 nan 0.000 0.423 407 I N 2.522 122.917 120.570 -0.292 0.000 2.800 407 I HA 0.455 4.630 4.170 0.010 0.000 0.294 407 I C -2.884 172.502 176.117 -1.219 0.000 1.538 407 I CA -1.446 59.485 61.300 -0.615 0.000 1.010 407 I CB 3.311 40.703 38.000 -1.015 0.000 1.381 407 I HN 0.417 nan 8.210 nan 0.000 0.462 408 P HA 0.200 nan 4.420 nan 0.000 0.292 408 P C 0.396 177.586 177.300 -0.183 0.000 1.283 408 P CA -0.275 62.526 63.100 -0.498 0.000 0.835 408 P CB 2.336 34.095 31.700 0.098 0.000 1.017 409 V N 2.097 121.928 119.914 -0.138 0.000 2.295 409 V HA -0.188 3.938 4.120 0.010 0.000 0.246 409 V C 1.383 177.573 176.094 0.160 0.000 1.049 409 V CA 1.866 64.158 62.300 -0.013 0.000 1.024 409 V CB -1.003 30.805 31.823 -0.026 0.000 0.648 409 V HN 0.668 nan 8.190 nan 0.000 0.447 410 Q N 0.439 120.266 119.800 0.045 0.000 2.353 410 Q HA 0.505 4.851 4.340 0.010 0.000 0.268 410 Q C -0.535 175.318 176.000 -0.245 0.000 1.045 410 Q CA -0.546 55.211 55.803 -0.076 0.000 0.811 410 Q CB 1.747 30.470 28.738 -0.026 0.000 1.305 410 Q HN 0.386 nan 8.270 nan 0.000 0.447 411 T N -0.291 113.934 114.554 -0.547 0.000 2.824 411 T HA 0.133 4.489 4.350 0.010 0.000 0.277 411 T C 0.945 175.523 174.700 -0.204 0.000 0.975 411 T CA -0.682 61.182 62.100 -0.393 0.000 0.966 411 T CB 0.925 69.519 68.868 -0.456 0.000 1.054 411 T HN 0.566 nan 8.240 nan 0.000 0.533 412 Q N -0.281 119.426 119.800 -0.155 0.000 2.432 412 Q HA 0.030 4.376 4.340 0.010 0.000 0.205 412 Q C -0.044 175.596 176.000 -0.599 0.000 0.945 412 Q CA 0.997 56.611 55.803 -0.315 0.000 0.924 412 Q CB -0.054 28.543 28.738 -0.236 0.000 1.016 412 Q HN 0.800 nan 8.270 nan 0.000 0.503 413 H N 0.529 119.570 119.070 -0.048 0.000 2.488 413 H HA 0.166 4.727 4.556 0.010 0.000 0.237 413 H C -2.072 173.206 175.328 -0.083 0.000 1.395 413 H CA -1.419 54.589 56.048 -0.067 0.000 1.491 413 H CB 0.832 30.547 29.762 -0.077 0.000 1.567 413 H HN -0.018 nan 8.280 nan 0.000 0.508 414 P HA 0.001 nan 4.420 nan 0.000 0.232 414 P C 0.002 177.312 177.300 0.017 0.000 1.738 414 P CA -0.295 62.807 63.100 0.003 0.000 0.948 414 P CB -0.849 30.843 31.700 -0.014 0.000 1.943 415 I N -3.111 117.458 120.570 -0.003 0.000 3.060 415 I HA 0.216 4.392 4.170 0.010 0.000 0.285 415 I C 1.056 177.177 176.117 0.007 0.000 1.190 415 I CA -0.414 60.866 61.300 -0.034 0.000 1.363 415 I CB -0.269 37.653 38.000 -0.131 0.000 1.396 415 I HN -0.046 nan 8.210 nan 0.000 0.607 416 R N 1.230 121.741 120.500 0.019 0.000 3.516 416 R HA -0.212 4.134 4.340 0.010 0.000 0.271 416 R C 0.208 176.546 176.300 0.063 0.000 1.098 416 R CA 0.766 56.904 56.100 0.062 0.000 0.732 416 R CB -1.714 28.671 30.300 0.143 0.000 1.152 416 R HN 0.851 nan 8.270 nan 0.000 0.455 417 K N -0.859 119.566 120.400 0.042 0.000 3.069 417 K HA -0.223 4.102 4.320 0.010 0.000 0.267 417 K C 0.786 177.418 176.600 0.053 0.000 1.082 417 K CA 1.814 58.124 56.287 0.038 0.000 0.782 417 K CB -1.842 30.677 32.500 0.031 0.000 1.230 417 K HN 1.054 nan 8.250 nan 0.000 0.488 418 G N 0.249 109.093 108.800 0.073 0.000 2.143 418 G HA2 -0.342 3.624 3.960 0.010 0.000 0.248 418 G HA3 -0.342 3.624 3.960 0.010 0.000 0.248 418 G C 0.724 175.702 174.900 0.129 0.000 0.991 418 G CA 0.442 45.605 45.100 0.104 0.000 0.689 418 G HN 0.397 nan 8.290 nan 0.000 0.522 419 L N -0.816 120.487 121.223 0.134 0.000 2.056 419 L HA -0.047 4.299 4.340 0.010 0.000 0.207 419 L C 2.553 179.501 176.870 0.129 0.000 1.078 419 L CA 2.569 57.475 54.840 0.110 0.000 0.749 419 L CB -0.281 41.837 42.059 0.097 0.000 0.901 419 L HN 0.441 nan 8.230 nan 0.000 0.433 420 H N -1.694 117.409 119.070 0.055 0.000 2.321 420 H HA -0.229 4.333 4.556 0.009 0.000 0.300 420 H C 2.145 177.533 175.328 0.099 0.000 1.087 420 H CA 2.073 58.159 56.048 0.064 0.000 1.319 420 H CB -0.257 29.541 29.762 0.060 0.000 1.379 420 H HN 0.403 nan 8.280 nan 0.000 0.501 421 H N 0.566 119.728 119.070 0.153 0.000 2.457 421 H HA -0.044 4.518 4.556 0.010 0.000 0.294 421 H C 2.193 177.552 175.328 0.052 0.000 1.064 421 H CA 1.472 57.572 56.048 0.086 0.000 1.330 421 H CB 0.159 29.954 29.762 0.055 0.000 1.395 421 H HN 0.269 nan 8.280 nan 0.000 0.541 422 K N 0.097 120.518 120.400 0.035 0.000 2.025 422 K HA -0.082 4.244 4.320 0.010 0.000 0.207 422 K C 1.993 178.562 176.600 -0.051 0.000 1.049 422 K CA 1.660 57.928 56.287 -0.033 0.000 0.933 422 K CB -0.111 32.394 32.500 0.008 0.000 0.714 422 K HN 0.313 nan 8.250 nan 0.000 0.438 423 I N 1.428 121.986 120.570 -0.021 0.000 2.315 423 I HA -0.256 3.920 4.170 0.010 0.000 0.248 423 I C 2.377 178.500 176.117 0.010 0.000 1.117 423 I CA 0.483 61.773 61.300 -0.017 0.000 1.404 423 I CB -0.211 37.768 38.000 -0.034 0.000 1.071 423 I HN 0.309 nan 8.210 nan 0.000 0.419 424 L N 0.932 122.164 121.223 0.015 0.000 2.017 424 L HA -0.207 4.138 4.340 0.010 0.000 0.208 424 L C 2.443 179.333 176.870 0.033 0.000 1.073 424 L CA 2.082 56.969 54.840 0.078 0.000 0.745 424 L CB -0.575 41.534 42.059 0.083 0.000 0.894 424 L HN 0.259 nan 8.230 nan 0.000 0.432 425 L N -0.268 120.856 121.223 -0.166 0.000 2.017 425 L HA -0.177 4.169 4.340 0.010 0.000 0.208 425 L C 2.854 179.709 176.870 -0.026 0.000 1.073 425 L CA 1.214 55.949 54.840 -0.174 0.000 0.745 425 L CB -0.733 41.157 42.059 -0.281 0.000 0.894 425 L HN 0.295 nan 8.230 nan 0.000 0.432 426 A N 0.209 123.008 122.820 -0.035 0.000 1.883 426 A HA -0.251 4.075 4.320 0.010 0.000 0.217 426 A C 2.105 179.684 177.584 -0.008 0.000 1.186 426 A CA 2.105 54.127 52.037 -0.026 0.000 0.624 426 A CB -0.724 18.257 19.000 -0.031 0.000 0.822 426 A HN 0.484 nan 8.150 nan 0.000 0.444 427 N N -1.239 117.488 118.700 0.045 0.000 2.120 427 N HA -0.164 4.582 4.740 0.010 0.000 0.188 427 N C 1.618 177.132 175.510 0.007 0.000 1.024 427 N CA 1.692 54.794 53.050 0.086 0.000 0.852 427 N CB -0.444 38.178 38.487 0.224 0.000 1.003 427 N HN 0.581 nan 8.380 nan 0.000 0.424 428 F N 2.118 121.909 119.950 -0.266 0.000 2.126 428 F HA -0.136 4.396 4.527 0.009 0.000 0.299 428 F C 2.134 177.671 175.800 -0.438 0.000 1.096 428 F CA 1.196 58.812 58.000 -0.639 0.000 1.255 428 F CB -0.264 38.394 39.000 -0.570 0.000 0.997 428 F HN -0.070 nan 8.300 nan 0.000 0.479 429 L N -0.176 120.962 121.223 -0.142 0.000 2.044 429 L HA -0.103 4.243 4.340 0.010 0.000 0.205 429 L C 2.861 179.551 176.870 -0.299 0.000 1.075 429 L CA 1.049 55.756 54.840 -0.223 0.000 0.747 429 L CB -1.216 40.799 42.059 -0.073 0.000 0.903 429 L HN 0.226 nan 8.230 nan 0.000 0.435 430 A N -0.730 121.969 122.820 -0.202 0.000 1.933 430 A HA -0.210 4.116 4.320 0.010 0.000 0.218 430 A C 2.259 179.730 177.584 -0.190 0.000 1.175 430 A CA 1.253 53.187 52.037 -0.171 0.000 0.628 430 A CB -0.354 18.583 19.000 -0.104 0.000 0.814 430 A HN 0.384 nan 8.150 nan 0.000 0.444 431 Q N -0.309 119.364 119.800 -0.210 0.000 2.084 431 Q HA -0.148 4.198 4.340 0.010 0.000 0.202 431 Q C 2.414 178.198 176.000 -0.360 0.000 0.978 431 Q CA 2.291 58.012 55.803 -0.138 0.000 0.844 431 Q CB -1.075 27.708 28.738 0.075 0.000 0.898 431 Q HN 0.878 nan 8.270 nan 0.000 0.426 432 T N -1.855 112.272 114.554 -0.711 0.000 2.951 432 T HA -0.097 4.259 4.350 0.010 0.000 0.268 432 T C 1.697 176.176 174.700 -0.368 0.000 1.073 432 T CA 1.242 62.953 62.100 -0.647 0.000 1.134 432 T CB -0.004 68.396 68.868 -0.781 0.000 0.884 432 T HN 0.338 nan 8.240 nan 0.000 0.479 433 E N 1.494 121.496 120.200 -0.329 0.000 2.047 433 E HA -0.068 4.288 4.350 0.010 0.000 0.191 433 E C 2.478 178.969 176.600 -0.182 0.000 0.987 433 E CA 1.011 57.257 56.400 -0.258 0.000 0.799 433 E CB -0.446 29.114 29.700 -0.233 0.000 0.752 433 E HN 0.623 nan 8.360 nan 0.000 0.449 434 A N 0.903 123.641 122.820 -0.137 0.000 1.902 434 A HA -0.152 4.174 4.320 0.010 0.000 0.217 434 A C 2.077 179.671 177.584 0.016 0.000 1.181 434 A CA 0.991 52.990 52.037 -0.064 0.000 0.623 434 A CB -0.557 18.433 19.000 -0.016 0.000 0.818 434 A HN 0.318 nan 8.150 nan 0.000 0.443 435 L N -0.943 120.261 121.223 -0.032 0.000 2.191 435 L HA -0.122 4.224 4.340 0.010 0.000 0.212 435 L C 2.439 179.280 176.870 -0.049 0.000 1.103 435 L CA 1.797 56.584 54.840 -0.089 0.000 0.769 435 L CB -0.605 41.332 42.059 -0.203 0.000 0.908 435 L HN 0.549 nan 8.230 nan 0.000 0.438 436 M N -1.381 118.174 119.600 -0.075 0.000 2.398 436 M HA -0.119 4.367 4.480 0.010 0.000 0.261 436 M C 2.220 178.511 176.300 -0.014 0.000 1.125 436 M CA 1.342 56.613 55.300 -0.049 0.000 1.183 436 M CB -0.106 32.421 32.600 -0.123 0.000 1.322 436 M HN 0.109 nan 8.290 nan 0.000 0.467 437 K N -0.196 120.173 120.400 -0.051 0.000 2.001 437 K HA 0.035 4.361 4.320 0.010 0.000 0.208 437 K C 0.986 177.601 176.600 0.025 0.000 1.048 437 K CA 1.378 57.649 56.287 -0.026 0.000 0.932 437 K CB -0.318 32.138 32.500 -0.073 0.000 0.715 437 K HN 0.615 nan 8.250 nan 0.000 0.437 438 G N 0.787 109.608 108.800 0.035 0.000 2.645 438 G HA2 -0.319 3.647 3.960 0.010 0.000 0.239 438 G HA3 -0.319 3.647 3.960 0.010 0.000 0.239 438 G C -0.884 174.059 174.900 0.072 0.000 1.331 438 G CA 0.205 45.380 45.100 0.125 0.000 0.890 438 G HN 0.382 nan 8.290 nan 0.000 0.572 439 K N -0.257 120.244 120.400 0.169 0.000 2.652 439 K HA 0.546 4.871 4.320 0.010 0.000 0.249 439 K C 0.575 177.259 176.600 0.139 0.000 0.986 439 K CA 0.117 56.475 56.287 0.119 0.000 0.867 439 K CB 1.024 33.591 32.500 0.111 0.000 1.201 439 K HN 1.343 nan 8.250 nan 0.000 0.450 440 S N 2.189 117.941 115.700 0.087 0.000 2.596 440 S HA 0.025 4.501 4.470 0.010 0.000 0.260 440 S C 1.080 175.719 174.600 0.065 0.000 1.336 440 S CA 0.124 58.367 58.200 0.072 0.000 0.993 440 S CB 1.041 64.274 63.200 0.054 0.000 0.923 440 S HN 0.591 nan 8.310 nan 0.000 0.567 441 T N 1.279 115.862 114.554 0.048 0.000 2.788 441 T HA -0.077 4.279 4.350 0.010 0.000 0.268 441 T C 1.664 176.385 174.700 0.034 0.000 1.044 441 T CA 1.542 63.664 62.100 0.037 0.000 1.139 441 T CB -0.380 68.501 68.868 0.022 0.000 0.867 441 T HN 0.617 nan 8.240 nan 0.000 0.454 442 E N 1.216 121.435 120.200 0.032 0.000 2.072 442 E HA -0.056 4.300 4.350 0.010 0.000 0.190 442 E C 2.287 178.903 176.600 0.027 0.000 0.982 442 E CA 0.891 57.307 56.400 0.027 0.000 0.803 442 E CB -0.218 29.496 29.700 0.024 0.000 0.755 442 E HN 0.625 nan 8.360 nan 0.000 0.453 443 E N 0.950 121.169 120.200 0.031 0.000 2.077 443 E HA -0.152 4.203 4.350 0.010 0.000 0.193 443 E C 2.025 178.644 176.600 0.031 0.000 0.989 443 E CA 1.103 57.519 56.400 0.027 0.000 0.800 443 E CB -0.105 29.610 29.700 0.026 0.000 0.746 443 E HN 0.186 nan 8.360 nan 0.000 0.452 444 A N 1.882 124.730 122.820 0.047 0.000 1.858 444 A HA -0.228 4.097 4.320 0.010 0.000 0.216 444 A C 2.156 179.765 177.584 0.041 0.000 1.190 444 A CA 1.744 53.815 52.037 0.056 0.000 0.617 444 A CB -0.573 18.475 19.000 0.080 0.000 0.827 444 A HN 0.185 nan 8.150 nan 0.000 0.443 445 R N -0.336 120.185 120.500 0.035 0.000 2.091 445 R HA -0.215 4.131 4.340 0.010 0.000 0.238 445 R C 1.944 178.257 176.300 0.022 0.000 1.136 445 R CA 2.142 58.259 56.100 0.027 0.000 0.959 445 R CB -0.322 29.992 30.300 0.023 0.000 0.856 445 R HN 0.270 nan 8.270 nan 0.000 0.437 446 K N 0.674 121.086 120.400 0.020 0.000 2.360 446 K HA -0.121 4.205 4.320 0.010 0.000 0.201 446 K C 1.487 178.094 176.600 0.012 0.000 1.046 446 K CA 1.673 57.969 56.287 0.014 0.000 0.940 446 K CB 0.135 32.642 32.500 0.012 0.000 0.748 446 K HN 0.469 nan 8.250 nan 0.000 0.465 447 E N -0.681 119.529 120.200 0.016 0.000 2.102 447 E HA -0.004 4.352 4.350 0.010 0.000 0.190 447 E C 1.567 178.176 176.600 0.015 0.000 0.971 447 E CA 0.611 57.020 56.400 0.014 0.000 0.821 447 E CB 0.060 29.771 29.700 0.017 0.000 0.777 447 E HN 0.205 nan 8.360 nan 0.000 0.460 448 L N 1.194 122.430 121.223 0.021 0.000 2.376 448 L HA -0.121 4.225 4.340 0.010 0.000 0.219 448 L C 2.593 179.473 176.870 0.015 0.000 1.133 448 L CA 0.697 55.549 54.840 0.020 0.000 0.816 448 L CB -0.166 41.909 42.059 0.026 0.000 0.933 448 L HN 0.187 nan 8.230 nan 0.000 0.449 449 Q N 0.270 120.078 119.800 0.013 0.000 2.062 449 Q HA -0.148 4.198 4.340 0.010 0.000 0.196 449 Q C 2.373 178.377 176.000 0.008 0.000 0.967 449 Q CA 1.377 57.186 55.803 0.010 0.000 0.832 449 Q CB 0.034 28.778 28.738 0.010 0.000 0.899 449 Q HN 0.478 nan 8.270 nan 0.000 0.442 450 A N 1.176 124.000 122.820 0.007 0.000 1.865 450 A HA -0.148 4.178 4.320 0.010 0.000 0.217 450 A C 2.300 179.886 177.584 0.004 0.000 1.191 450 A CA 1.899 53.938 52.037 0.004 0.000 0.623 450 A CB -1.152 17.850 19.000 0.002 0.000 0.826 450 A HN 0.542 nan 8.150 nan 0.000 0.444 451 A N -1.806 121.018 122.820 0.005 0.000 2.076 451 A HA 0.280 4.606 4.320 0.010 0.000 0.220 451 A C 1.970 179.557 177.584 0.005 0.000 1.160 451 A CA 1.742 53.782 52.037 0.005 0.000 0.653 451 A CB -1.160 17.844 19.000 0.007 0.000 0.801 451 A HN 2.175 nan 8.150 nan 0.000 0.455 452 G N -1.488 107.315 108.800 0.006 0.000 2.165 452 G HA2 -0.199 3.767 3.960 0.010 0.000 0.226 452 G HA3 -0.199 3.767 3.960 0.010 0.000 0.226 452 G C -0.008 174.896 174.900 0.007 0.000 1.035 452 G CA 0.329 45.432 45.100 0.005 0.000 0.744 452 G HN 0.519 nan 8.290 nan 0.000 0.501 453 K N 0.946 121.351 120.400 0.009 0.000 2.258 453 K HA 0.603 4.929 4.320 0.010 0.000 0.264 453 K C 1.166 177.771 176.600 0.010 0.000 1.007 453 K CA 0.096 56.390 56.287 0.010 0.000 0.941 453 K CB 0.567 33.075 32.500 0.014 0.000 0.966 453 K HN 0.208 nan 8.250 nan 0.000 0.480 454 S N 2.648 118.354 115.700 0.009 0.000 2.608 454 S HA 0.099 4.575 4.470 0.010 0.000 0.261 454 S C -1.612 172.994 174.600 0.011 0.000 1.314 454 S CA -1.024 57.181 58.200 0.009 0.000 0.992 454 S CB 0.493 63.698 63.200 0.008 0.000 0.935 454 S HN 0.466 nan 8.310 nan 0.000 0.564 455 P HA -0.044 nan 4.420 nan 0.000 0.223 455 P C 0.998 178.305 177.300 0.012 0.000 1.151 455 P CA 0.805 63.911 63.100 0.010 0.000 0.787 455 P CB 0.195 31.901 31.700 0.009 0.000 0.788 456 E N -0.213 119.994 120.200 0.012 0.000 2.030 456 E HA -0.110 4.245 4.350 0.010 0.000 0.189 456 E C 1.593 178.204 176.600 0.017 0.000 0.974 456 E CA 1.044 57.452 56.400 0.013 0.000 0.807 456 E CB -1.116 28.591 29.700 0.011 0.000 0.771 456 E HN 0.222 nan 8.360 nan 0.000 0.451 457 D N 1.694 122.104 120.400 0.016 0.000 2.127 457 D HA -0.188 4.458 4.640 0.010 0.000 0.190 457 D C 2.121 178.437 176.300 0.026 0.000 1.000 457 D CA 0.959 54.970 54.000 0.018 0.000 0.839 457 D CB -0.480 40.328 40.800 0.014 0.000 0.955 457 D HN 0.034 nan 8.370 nan 0.000 0.446 458 L N -0.041 121.196 121.223 0.024 0.000 2.081 458 L HA -0.216 4.130 4.340 0.010 0.000 0.212 458 L C 2.173 179.063 176.870 0.033 0.000 1.080 458 L CA 1.259 56.116 54.840 0.028 0.000 0.754 458 L CB -0.186 41.886 42.059 0.022 0.000 0.893 458 L HN 0.138 nan 8.230 nan 0.000 0.433 459 M N 1.016 120.633 119.600 0.029 0.000 2.066 459 M HA -0.257 4.229 4.480 0.010 0.000 0.259 459 M C 2.222 178.548 176.300 0.043 0.000 1.074 459 M CA 2.638 57.955 55.300 0.029 0.000 1.114 459 M CB -0.574 32.039 32.600 0.022 0.000 1.306 459 M HN 0.405 nan 8.290 nan 0.000 0.411 460 K N -0.422 120.009 120.400 0.051 0.000 2.504 460 K HA -0.102 4.224 4.320 0.010 0.000 0.195 460 K C 1.624 178.309 176.600 0.142 0.000 1.036 460 K CA 0.894 57.230 56.287 0.081 0.000 0.984 460 K CB -0.278 32.257 32.500 0.059 0.000 0.788 460 K HN 0.336 nan 8.250 nan 0.000 0.488 461 L N 0.810 122.098 121.223 0.109 0.000 2.515 461 L HA 0.124 4.470 4.340 0.010 0.000 0.223 461 L C 1.721 178.669 176.870 0.130 0.000 1.079 461 L CA 0.401 55.320 54.840 0.132 0.000 0.857 461 L CB -0.127 41.972 42.059 0.068 0.000 1.050 461 L HN 0.227 nan 8.230 nan 0.000 0.476 462 L N 1.204 122.474 121.223 0.078 0.000 1.978 462 L HA -0.157 4.188 4.340 0.010 0.000 0.218 462 L C -0.428 176.455 176.870 0.023 0.000 1.075 462 L CA 2.527 57.396 54.840 0.048 0.000 0.767 462 L CB -2.066 40.010 42.059 0.028 0.000 0.890 462 L HN 0.196 nan 8.230 nan 0.000 0.434 463 P HA -0.158 nan 4.420 nan 0.000 0.215 463 P C 1.524 178.734 177.300 -0.150 0.000 1.157 463 P CA 1.491 64.516 63.100 -0.126 0.000 0.868 463 P CB -0.352 31.210 31.700 -0.231 0.000 0.788 464 H N -0.175 118.877 119.070 -0.029 0.000 2.489 464 H HA -0.028 4.534 4.556 0.010 0.000 0.295 464 H C 1.086 176.372 175.328 -0.069 0.000 1.082 464 H CA 1.093 57.109 56.048 -0.053 0.000 1.295 464 H CB -0.186 29.558 29.762 -0.031 0.000 1.380 464 H HN 0.292 nan 8.280 nan 0.000 0.548 465 K N 0.958 121.411 120.400 0.088 0.000 2.446 465 K HA 0.192 4.518 4.320 0.010 0.000 0.203 465 K C -0.068 176.623 176.600 0.152 0.000 1.027 465 K CA -0.054 56.306 56.287 0.121 0.000 1.166 465 K CB 1.160 33.742 32.500 0.136 0.000 0.869 465 K HN -0.088 nan 8.250 nan 0.000 0.504 466 V N 1.834 121.763 119.914 0.024 0.000 2.439 466 V HA 0.270 4.395 4.120 0.010 0.000 0.282 466 V C -0.529 175.541 176.094 -0.041 0.000 1.039 466 V CA -0.550 61.790 62.300 0.066 0.000 0.913 466 V CB 0.579 32.409 31.823 0.011 0.000 0.983 466 V HN 0.042 nan 8.190 nan 0.000 0.460 467 F N 2.850 122.821 119.950 0.035 0.000 2.375 467 F HA 0.421 4.954 4.527 0.010 0.000 0.361 467 F C 1.305 177.134 175.800 0.049 0.000 1.117 467 F CA -0.671 57.363 58.000 0.056 0.000 1.037 467 F CB 1.452 40.493 39.000 0.069 0.000 1.192 467 F HN 0.570 nan 8.300 nan 0.000 0.452 468 E N 2.175 122.462 120.200 0.145 0.000 2.418 468 E HA 0.092 4.448 4.350 0.010 0.000 0.197 468 E C 1.729 178.403 176.600 0.123 0.000 1.026 468 E CA 0.451 56.915 56.400 0.107 0.000 0.862 468 E CB 0.040 29.775 29.700 0.058 0.000 0.799 468 E HN 0.939 nan 8.360 nan 0.000 0.518 469 G N 2.308 111.208 108.800 0.167 0.000 2.594 469 G HA2 -0.477 3.489 3.960 0.010 0.000 0.297 469 G HA3 -0.477 3.489 3.960 0.010 0.000 0.297 469 G C 0.360 175.308 174.900 0.079 0.000 1.273 469 G CA 0.330 45.508 45.100 0.131 0.000 0.974 469 G HN 0.382 nan 8.290 nan 0.000 0.552 470 N N -1.366 117.376 118.700 0.070 0.000 2.714 470 N HA -0.188 4.558 4.740 0.010 0.000 0.250 470 N C 0.217 175.740 175.510 0.022 0.000 1.117 470 N CA 1.930 55.021 53.050 0.068 0.000 0.719 470 N CB -0.645 37.893 38.487 0.085 0.000 1.081 470 N HN 0.852 nan 8.380 nan 0.000 0.557 471 R N 0.862 121.357 120.500 -0.008 0.000 2.198 471 R HA 0.353 4.699 4.340 0.010 0.000 0.339 471 R C -2.129 174.127 176.300 -0.072 0.000 1.020 471 R CA -1.562 54.499 56.100 -0.066 0.000 0.864 471 R CB 0.974 31.226 30.300 -0.080 0.000 1.105 471 R HN 0.198 nan 8.270 nan 0.000 0.463 472 P HA -0.006 nan 4.420 nan 0.000 0.267 472 P C -0.718 176.557 177.300 -0.042 0.000 1.205 472 P CA 0.009 63.075 63.100 -0.057 0.000 0.765 472 P CB 1.294 32.912 31.700 -0.137 0.000 0.828 473 T N -0.064 114.519 114.554 0.049 0.000 2.883 473 T HA 0.481 4.837 4.350 0.010 0.000 0.296 473 T C -0.584 174.220 174.700 0.173 0.000 1.117 473 T CA -0.901 61.262 62.100 0.104 0.000 1.006 473 T CB 1.482 70.371 68.868 0.036 0.000 1.191 473 T HN 0.214 nan 8.240 nan 0.000 0.508 474 N N 0.488 119.328 118.700 0.233 0.000 2.321 474 N HA 0.605 5.351 4.740 0.010 0.000 0.299 474 N C -1.323 174.347 175.510 0.267 0.000 1.048 474 N CA -0.564 52.650 53.050 0.273 0.000 0.836 474 N CB 2.250 40.920 38.487 0.305 0.000 1.269 474 N HN 0.638 nan 8.380 nan 0.000 0.486 475 S N 1.692 117.542 115.700 0.249 0.000 2.530 475 S HA 0.558 5.034 4.470 0.010 0.000 0.322 475 S C -0.026 174.790 174.600 0.360 0.000 1.085 475 S CA -0.542 57.824 58.200 0.275 0.000 1.096 475 S CB 0.474 63.764 63.200 0.149 0.000 0.988 475 S HN 0.343 nan 8.310 nan 0.000 0.466 476 I N 3.925 124.754 120.570 0.432 0.000 2.405 476 I HA 0.362 4.538 4.170 0.010 0.000 0.280 476 I C -0.756 175.524 176.117 0.273 0.000 1.027 476 I CA -0.624 60.897 61.300 0.368 0.000 1.161 476 I CB 1.182 39.415 38.000 0.387 0.000 1.300 476 I HN 0.234 nan 8.210 nan 0.000 0.463 477 V N 6.665 126.664 119.914 0.142 0.000 2.483 477 V HA 0.560 4.686 4.120 0.010 0.000 0.295 477 V C -0.376 175.681 176.094 -0.061 0.000 1.035 477 V CA -0.645 61.542 62.300 -0.188 0.000 0.896 477 V CB 1.432 33.176 31.823 -0.131 0.000 0.986 477 V HN 0.503 nan 8.190 nan 0.000 0.447 478 F N -0.131 119.834 119.950 0.024 0.000 2.588 478 F HA 0.593 5.126 4.527 0.009 0.000 0.310 478 F C 1.159 176.980 175.800 0.035 0.000 1.082 478 F CA -0.893 57.130 58.000 0.038 0.000 0.929 478 F CB 0.961 39.976 39.000 0.026 0.000 1.254 478 F HN 0.317 nan 8.300 nan 0.000 0.455 479 T N -0.531 114.153 114.554 0.216 0.000 2.653 479 T HA -0.171 4.185 4.350 0.010 0.000 0.268 479 T C 0.310 175.095 174.700 0.142 0.000 1.035 479 T CA 1.926 64.108 62.100 0.138 0.000 1.154 479 T CB -0.214 68.739 68.868 0.142 0.000 0.862 479 T HN 0.630 nan 8.240 nan 0.000 0.441 480 K N -0.342 120.205 120.400 0.245 0.000 2.578 480 K HA 0.314 4.640 4.320 0.010 0.000 0.269 480 K C -1.987 174.791 176.600 0.296 0.000 0.941 480 K CA -0.724 55.699 56.287 0.226 0.000 0.847 480 K CB 1.377 33.952 32.500 0.126 0.000 1.397 480 K HN -0.106 nan 8.250 nan 0.000 0.422 481 L N 5.185 126.574 121.223 0.278 0.000 2.387 481 L HA 0.239 4.585 4.340 0.010 0.000 0.267 481 L C -0.286 176.648 176.870 0.107 0.000 1.197 481 L CA 0.514 55.452 54.840 0.164 0.000 1.070 481 L CB -0.535 41.654 42.059 0.217 0.000 1.349 481 L HN 0.876 nan 8.230 nan 0.000 0.422 482 T N 0.923 115.508 114.554 0.051 0.000 2.923 482 T HA 0.488 4.844 4.350 0.010 0.000 0.281 482 T C -1.869 172.727 174.700 -0.174 0.000 0.995 482 T CA -1.710 60.372 62.100 -0.031 0.000 0.985 482 T CB 1.635 70.513 68.868 0.016 0.000 1.114 482 T HN 0.158 nan 8.240 nan 0.000 0.548 483 P HA -0.023 nan 4.420 nan 0.000 0.216 483 P C 1.127 178.359 177.300 -0.113 0.000 1.150 483 P CA 0.773 63.701 63.100 -0.287 0.000 0.837 483 P CB -0.106 31.362 31.700 -0.385 0.000 0.786 484 F N -0.040 119.789 119.950 -0.203 0.000 2.084 484 F HA -0.164 4.369 4.527 0.010 0.000 0.296 484 F C 2.025 177.753 175.800 -0.121 0.000 1.111 484 F CA 1.417 59.327 58.000 -0.149 0.000 1.224 484 F CB -0.555 38.331 39.000 -0.191 0.000 0.991 484 F HN -0.270 nan 8.300 nan 0.000 0.471 485 I N 0.303 120.931 120.570 0.096 0.000 2.179 485 I HA -0.255 3.921 4.170 0.010 0.000 0.242 485 I C 2.472 178.464 176.117 -0.208 0.000 1.088 485 I CA 1.185 62.442 61.300 -0.071 0.000 1.357 485 I CB -1.536 36.420 38.000 -0.072 0.000 1.051 485 I HN 0.296 nan 8.210 nan 0.000 0.409 486 L N 1.693 122.806 121.223 -0.184 0.000 2.012 486 L HA -0.118 4.227 4.340 0.010 0.000 0.210 486 L C 2.421 179.271 176.870 -0.034 0.000 1.073 486 L CA 2.396 57.141 54.840 -0.159 0.000 0.748 486 L CB -1.330 40.647 42.059 -0.136 0.000 0.891 486 L HN 0.217 nan 8.230 nan 0.000 0.431 487 G N -1.323 107.459 108.800 -0.030 0.000 2.432 487 G HA2 -0.228 3.738 3.960 0.010 0.000 0.219 487 G HA3 -0.228 3.738 3.960 0.010 0.000 0.219 487 G C 1.561 176.501 174.900 0.066 0.000 1.135 487 G CA 0.845 46.032 45.100 0.146 0.000 0.767 487 G HN 0.682 nan 8.290 nan 0.000 0.550 488 A N 0.528 123.265 122.820 -0.138 0.000 1.872 488 A HA 0.179 4.505 4.320 0.010 0.000 0.214 488 A C 2.418 179.993 177.584 -0.015 0.000 1.187 488 A CA 1.063 53.033 52.037 -0.112 0.000 0.614 488 A CB -0.381 18.495 19.000 -0.207 0.000 0.826 488 A HN 0.332 nan 8.150 nan 0.000 0.442 489 L N -0.403 120.795 121.223 -0.041 0.000 2.046 489 L HA -0.201 4.145 4.340 0.010 0.000 0.208 489 L C 2.483 179.502 176.870 0.248 0.000 1.077 489 L CA 1.347 56.189 54.840 0.003 0.000 0.747 489 L CB -0.546 41.445 42.059 -0.113 0.000 0.896 489 L HN 0.393 nan 8.230 nan 0.000 0.432 490 I N -0.292 120.535 120.570 0.428 0.000 2.202 490 I HA -0.267 3.909 4.170 0.010 0.000 0.242 490 I C 2.833 179.290 176.117 0.567 0.000 1.091 490 I CA 1.135 62.874 61.300 0.732 0.000 1.368 490 I CB -0.555 37.827 38.000 0.636 0.000 1.058 490 I HN 0.188 nan 8.210 nan 0.000 0.410 491 A N 0.755 123.745 122.820 0.284 0.000 1.908 491 A HA -0.285 4.040 4.320 0.010 0.000 0.218 491 A C 2.440 179.944 177.584 -0.134 0.000 1.181 491 A CA 1.997 54.010 52.037 -0.040 0.000 0.627 491 A CB -0.737 18.154 19.000 -0.182 0.000 0.818 491 A HN 0.461 nan 8.150 nan 0.000 0.445 492 M N -1.609 117.963 119.600 -0.046 0.000 2.088 492 M HA -0.260 4.226 4.480 0.010 0.000 0.256 492 M C 2.096 178.320 176.300 -0.126 0.000 1.071 492 M CA 2.226 57.458 55.300 -0.112 0.000 1.097 492 M CB -0.357 32.118 32.600 -0.208 0.000 1.315 492 M HN 0.561 nan 8.290 nan 0.000 0.406 493 Y N 0.328 120.604 120.300 -0.039 0.000 2.242 493 Y HA -0.201 4.355 4.550 0.010 0.000 0.291 493 Y C 2.322 178.261 175.900 0.066 0.000 1.137 493 Y CA 1.365 59.368 58.100 -0.162 0.000 1.181 493 Y CB -0.207 37.732 38.460 -0.869 0.000 0.989 493 Y HN 0.381 nan 8.280 nan 0.000 0.527 494 E N -0.486 119.937 120.200 0.373 0.000 2.070 494 E HA -0.266 4.090 4.350 0.010 0.000 0.197 494 E C 1.637 178.441 176.600 0.340 0.000 1.004 494 E CA 1.779 58.433 56.400 0.424 0.000 0.805 494 E CB -0.379 29.516 29.700 0.326 0.000 0.744 494 E HN 0.722 nan 8.360 nan 0.000 0.451 495 H N 0.107 119.254 119.070 0.127 0.000 2.462 495 H HA 0.000 4.562 4.556 0.010 0.000 0.292 495 H C 2.210 177.503 175.328 -0.060 0.000 1.049 495 H CA 0.684 56.646 56.048 -0.142 0.000 1.334 495 H CB 0.197 29.509 29.762 -0.751 0.000 1.404 495 H HN -0.014 nan 8.280 nan 0.000 0.544 496 K N 1.473 121.947 120.400 0.124 0.000 2.057 496 K HA -0.136 4.190 4.320 0.010 0.000 0.207 496 K C 1.909 178.596 176.600 0.145 0.000 1.049 496 K CA 1.263 57.617 56.287 0.111 0.000 0.931 496 K CB -0.042 32.551 32.500 0.155 0.000 0.714 496 K HN 0.267 nan 8.250 nan 0.000 0.440 497 I N 0.686 121.390 120.570 0.224 0.000 2.286 497 I HA -0.250 3.926 4.170 0.010 0.000 0.248 497 I C 2.270 178.524 176.117 0.230 0.000 1.115 497 I CA 0.977 62.414 61.300 0.228 0.000 1.392 497 I CB -0.261 37.917 38.000 0.297 0.000 1.065 497 I HN 0.168 nan 8.210 nan 0.000 0.418 498 F N 1.228 121.293 119.950 0.192 0.000 2.113 498 F HA -0.184 4.348 4.527 0.010 0.000 0.297 498 F C 2.320 178.207 175.800 0.145 0.000 1.103 498 F CA 1.588 59.732 58.000 0.240 0.000 1.248 498 F CB -0.394 38.819 39.000 0.356 0.000 0.999 498 F HN -0.238 nan 8.300 nan 0.000 0.475 499 V N 0.808 120.792 119.914 0.116 0.000 2.295 499 V HA -0.336 3.789 4.120 0.010 0.000 0.246 499 V C 2.344 178.287 176.094 -0.252 0.000 1.049 499 V CA 2.331 64.606 62.300 -0.042 0.000 1.024 499 V CB -0.979 30.889 31.823 0.075 0.000 0.648 499 V HN 0.421 nan 8.190 nan 0.000 0.447 500 Q N 0.152 119.776 119.800 -0.295 0.000 2.084 500 Q HA -0.147 4.199 4.340 0.010 0.000 0.202 500 Q C 2.436 178.030 176.000 -0.677 0.000 0.978 500 Q CA 1.715 57.097 55.803 -0.703 0.000 0.844 500 Q CB -0.616 27.682 28.738 -0.734 0.000 0.898 500 Q HN 0.718 nan 8.270 nan 0.000 0.426 501 G N 0.360 109.020 108.800 -0.233 0.000 2.442 501 G HA2 -0.222 3.744 3.960 0.010 0.000 0.219 501 G HA3 -0.222 3.744 3.960 0.010 0.000 0.219 501 G C 1.506 176.351 174.900 -0.091 0.000 1.141 501 G CA 0.843 45.942 45.100 -0.002 0.000 0.763 501 G HN 0.212 nan 8.290 nan 0.000 0.554 502 V N 0.314 120.054 119.914 -0.290 0.000 2.453 502 V HA -0.123 4.003 4.120 0.010 0.000 0.247 502 V C 2.990 178.982 176.094 -0.170 0.000 1.048 502 V CA 1.240 63.389 62.300 -0.252 0.000 1.049 502 V CB -0.007 31.586 31.823 -0.385 0.000 0.672 502 V HN 0.251 nan 8.190 nan 0.000 0.457 503 V N -1.401 118.351 119.914 -0.270 0.000 2.427 503 V HA -0.200 3.925 4.120 0.010 0.000 0.248 503 V C 2.025 177.999 176.094 -0.199 0.000 1.051 503 V CA 1.517 63.644 62.300 -0.288 0.000 1.048 503 V CB -0.541 31.009 31.823 -0.455 0.000 0.666 503 V HN 0.664 nan 8.190 nan 0.000 0.456 504 W N -0.557 120.684 121.300 -0.099 0.000 3.256 504 W HA 0.228 4.894 4.660 0.010 0.000 0.269 504 W C 1.182 177.709 176.519 0.014 0.000 1.310 504 W CA 0.352 57.662 57.345 -0.058 0.000 1.673 504 W CB -0.755 28.740 29.460 0.058 0.000 1.115 504 W HN 0.482 nan 8.180 nan 0.000 0.686 505 D N 0.967 121.462 120.400 0.158 0.000 2.723 505 D HA -0.215 4.431 4.640 0.010 0.000 0.236 505 D C -0.107 176.272 176.300 0.132 0.000 1.138 505 D CA 0.858 54.922 54.000 0.107 0.000 0.676 505 D CB -1.332 39.519 40.800 0.085 0.000 1.069 505 D HN 0.326 nan 8.370 nan 0.000 0.430 506 I N -3.755 116.913 120.570 0.162 0.000 3.023 506 I HA 0.576 4.751 4.170 0.010 0.000 0.312 506 I C 0.202 176.399 176.117 0.133 0.000 1.056 506 I CA -1.226 60.161 61.300 0.146 0.000 1.033 506 I CB 1.647 39.753 38.000 0.176 0.000 1.233 506 I HN -0.098 nan 8.210 nan 0.000 0.462 507 N N 2.063 120.848 118.700 0.141 0.000 2.558 507 N HA 0.240 4.986 4.740 0.010 0.000 0.233 507 N C 0.141 175.707 175.510 0.094 0.000 1.038 507 N CA -0.155 53.003 53.050 0.180 0.000 0.934 507 N CB 0.818 39.444 38.487 0.232 0.000 1.175 507 N HN 0.640 nan 8.380 nan 0.000 0.512 508 S N 2.298 117.945 115.700 -0.088 0.000 2.547 508 S HA 0.002 4.477 4.470 0.010 0.000 0.235 508 S C 0.265 174.456 174.600 -0.683 0.000 0.980 508 S CA 0.577 58.522 58.200 -0.426 0.000 0.941 508 S CB -0.345 62.466 63.200 -0.649 0.000 0.763 508 S HN 0.582 nan 8.310 nan 0.000 0.532 509 F N 1.000 121.077 119.950 0.213 0.000 2.772 509 F HA 0.413 4.946 4.527 0.010 0.000 0.302 509 F C 0.393 176.268 175.800 0.124 0.000 1.136 509 F CA -0.870 57.252 58.000 0.203 0.000 1.322 509 F CB 0.289 39.401 39.000 0.187 0.000 0.967 509 F HN -0.056 nan 8.300 nan 0.000 0.513 510 D N 0.296 120.775 120.400 0.131 0.000 2.228 510 D HA 0.451 5.097 4.640 0.010 0.000 0.247 510 D C -0.119 176.133 176.300 -0.080 0.000 0.995 510 D CA -0.113 53.887 54.000 0.001 0.000 0.903 510 D CB 1.700 42.584 40.800 0.140 0.000 1.205 510 D HN 0.119 nan 8.370 nan 0.000 0.459 511 Q N 0.945 120.574 119.800 -0.285 0.000 2.458 511 Q HA 0.189 4.535 4.340 0.010 0.000 0.332 511 Q C 0.248 176.132 176.000 -0.193 0.000 0.825 511 Q CA -0.263 55.438 55.803 -0.170 0.000 1.076 511 Q CB 0.111 28.764 28.738 -0.141 0.000 1.394 511 Q HN 0.508 nan 8.270 nan 0.000 0.393 512 W N -0.015 121.327 121.300 0.071 0.000 2.467 512 W HA 0.084 4.750 4.660 0.009 0.000 0.275 512 W C 1.920 178.474 176.519 0.058 0.000 1.239 512 W CA 0.679 58.063 57.345 0.065 0.000 1.266 512 W CB 0.209 29.710 29.460 0.070 0.000 1.112 512 W HN 0.487 nan 8.180 nan 0.000 0.576 513 G N 0.189 109.134 108.800 0.242 0.000 2.740 513 G HA2 -0.065 3.901 3.960 0.010 0.000 0.208 513 G HA3 -0.065 3.901 3.960 0.010 0.000 0.208 513 G C 1.039 175.997 174.900 0.096 0.000 1.148 513 G CA 0.818 46.011 45.100 0.154 0.000 0.795 513 G HN 0.198 nan 8.290 nan 0.000 0.526 514 V N -0.202 119.767 119.914 0.091 0.000 2.795 514 V HA -0.019 4.107 4.120 0.010 0.000 0.243 514 V C 2.409 178.543 176.094 0.066 0.000 1.069 514 V CA 1.179 63.510 62.300 0.052 0.000 1.089 514 V CB -0.067 31.765 31.823 0.016 0.000 0.756 514 V HN 0.425 nan 8.190 nan 0.000 0.471 515 E N 0.628 120.894 120.200 0.110 0.000 2.077 515 E HA -0.207 4.149 4.350 0.010 0.000 0.193 515 E C 2.266 178.916 176.600 0.084 0.000 0.989 515 E CA 1.277 57.742 56.400 0.109 0.000 0.800 515 E CB -0.184 29.618 29.700 0.169 0.000 0.746 515 E HN 0.420 nan 8.360 nan 0.000 0.452 516 L N 0.865 122.138 121.223 0.083 0.000 2.013 516 L HA -0.207 4.139 4.340 0.010 0.000 0.212 516 L C 2.461 179.358 176.870 0.046 0.000 1.073 516 L CA 1.815 56.692 54.840 0.061 0.000 0.753 516 L CB -0.757 41.334 42.059 0.053 0.000 0.890 516 L HN 0.265 nan 8.230 nan 0.000 0.432 517 G N -0.584 108.238 108.800 0.037 0.000 2.421 517 G HA2 -0.279 3.687 3.960 0.010 0.000 0.216 517 G HA3 -0.279 3.687 3.960 0.010 0.000 0.216 517 G C 1.630 176.545 174.900 0.025 0.000 1.171 517 G CA 0.786 45.900 45.100 0.023 0.000 0.775 517 G HN 0.333 nan 8.290 nan 0.000 0.543 518 K N 0.568 120.986 120.400 0.030 0.000 2.032 518 K HA -0.171 4.155 4.320 0.010 0.000 0.209 518 K C 2.834 179.454 176.600 0.034 0.000 1.048 518 K CA 1.764 58.068 56.287 0.028 0.000 0.927 518 K CB -0.244 32.275 32.500 0.030 0.000 0.712 518 K HN 0.643 nan 8.250 nan 0.000 0.441 519 Q N 0.914 120.740 119.800 0.043 0.000 2.079 519 Q HA -0.125 4.221 4.340 0.010 0.000 0.200 519 Q C 2.030 178.059 176.000 0.049 0.000 0.974 519 Q CA 1.257 57.087 55.803 0.046 0.000 0.840 519 Q CB -0.434 28.335 28.738 0.051 0.000 0.898 519 Q HN 0.258 nan 8.270 nan 0.000 0.430 520 L N 0.709 121.963 121.223 0.051 0.000 2.265 520 L HA -0.094 4.252 4.340 0.010 0.000 0.215 520 L C 2.634 179.536 176.870 0.052 0.000 1.117 520 L CA 0.692 55.571 54.840 0.065 0.000 0.782 520 L CB -0.602 41.491 42.059 0.057 0.000 0.914 520 L HN 0.386 nan 8.230 nan 0.000 0.441 521 A N 0.169 123.009 122.820 0.033 0.000 1.855 521 A HA -0.207 4.118 4.320 0.010 0.000 0.215 521 A C 2.302 179.903 177.584 0.029 0.000 1.191 521 A CA 1.539 53.589 52.037 0.022 0.000 0.613 521 A CB -0.329 18.679 19.000 0.015 0.000 0.829 521 A HN 0.135 nan 8.150 nan 0.000 0.442 522 K N 0.151 120.571 120.400 0.033 0.000 2.103 522 K HA -0.127 4.199 4.320 0.010 0.000 0.207 522 K C 2.012 178.637 176.600 0.042 0.000 1.048 522 K CA 1.798 58.104 56.287 0.033 0.000 0.930 522 K CB -0.215 32.304 32.500 0.031 0.000 0.716 522 K HN 0.510 nan 8.250 nan 0.000 0.444 523 K N -0.035 120.399 120.400 0.057 0.000 2.147 523 K HA -0.061 4.264 4.320 0.010 0.000 0.205 523 K C 1.734 178.395 176.600 0.101 0.000 1.049 523 K CA 1.261 57.593 56.287 0.075 0.000 0.936 523 K CB 0.009 32.566 32.500 0.096 0.000 0.722 523 K HN 0.135 nan 8.250 nan 0.000 0.446 524 I N 0.348 120.974 120.570 0.092 0.000 2.703 524 I HA -0.131 4.044 4.170 0.010 0.000 0.259 524 I C 1.913 178.059 176.117 0.049 0.000 1.151 524 I CA 0.495 61.844 61.300 0.081 0.000 1.470 524 I CB -0.070 37.935 38.000 0.009 0.000 1.112 524 I HN 0.189 nan 8.210 nan 0.000 0.437 525 E N 1.484 121.705 120.200 0.035 0.000 2.065 525 E HA -0.241 4.115 4.350 0.010 0.000 0.201 525 E C -0.622 175.993 176.600 0.026 0.000 1.016 525 E CA 1.879 58.294 56.400 0.025 0.000 0.818 525 E CB -0.959 28.754 29.700 0.021 0.000 0.749 525 E HN 0.441 nan 8.360 nan 0.000 0.453 526 P HA -0.108 nan 4.420 nan 0.000 0.225 526 P C 0.458 177.776 177.300 0.030 0.000 1.156 526 P CA 1.173 64.289 63.100 0.026 0.000 0.787 526 P CB 0.067 31.782 31.700 0.025 0.000 0.802 527 E N -0.032 120.194 120.200 0.044 0.000 2.347 527 E HA -0.014 4.342 4.350 0.010 0.000 0.196 527 E C 2.007 178.629 176.600 0.037 0.000 1.008 527 E CA 0.432 56.862 56.400 0.050 0.000 0.852 527 E CB -0.392 29.362 29.700 0.090 0.000 0.783 527 E HN 0.312 nan 8.360 nan 0.000 0.505 528 L N 1.085 122.325 121.223 0.028 0.000 2.313 528 L HA -0.030 4.315 4.340 0.010 0.000 0.214 528 L C 0.581 177.458 176.870 0.011 0.000 1.119 528 L CA 0.256 55.106 54.840 0.017 0.000 0.809 528 L CB -0.208 41.858 42.059 0.012 0.000 0.933 528 L HN 0.019 nan 8.230 nan 0.000 0.449 529 D N 0.692 121.099 120.400 0.013 0.000 2.372 529 D HA 0.369 5.015 4.640 0.010 0.000 0.243 529 D C 0.719 177.023 176.300 0.007 0.000 1.121 529 D CA 1.120 55.124 54.000 0.008 0.000 0.898 529 D CB 1.014 41.819 40.800 0.009 0.000 1.202 529 D HN 0.209 nan 8.370 nan 0.000 0.428 530 G N 0.614 109.416 108.800 0.002 0.000 2.828 530 G HA2 -0.157 3.808 3.960 0.010 0.000 0.463 530 G HA3 -0.157 3.808 3.960 0.010 0.000 0.463 530 G C 0.388 175.287 174.900 -0.002 0.000 1.394 530 G CA 0.116 45.217 45.100 0.001 0.000 0.862 530 G HN 0.698 nan 8.290 nan 0.000 0.540 531 S N -1.681 114.017 115.700 -0.003 0.000 2.629 531 S HA 0.531 5.007 4.470 0.010 0.000 0.236 531 S C 0.975 175.574 174.600 -0.002 0.000 1.010 531 S CA 0.982 59.178 58.200 -0.007 0.000 0.981 531 S CB 0.111 63.304 63.200 -0.012 0.000 0.919 531 S HN 2.241 nan 8.310 nan 0.000 0.514 532 S N 3.242 118.944 115.700 0.003 0.000 2.548 532 S HA 0.464 4.939 4.470 0.010 0.000 0.277 532 S C -2.391 172.217 174.600 0.013 0.000 1.315 532 S CA -1.109 57.096 58.200 0.007 0.000 1.050 532 S CB 0.116 63.321 63.200 0.008 0.000 0.918 532 S HN 0.309 nan 8.310 nan 0.000 0.497 533 P HA 0.171 nan 4.420 nan 0.000 0.271 533 P C -0.662 176.658 177.300 0.033 0.000 1.216 533 P CA -0.418 62.696 63.100 0.024 0.000 0.776 533 P CB 0.570 32.283 31.700 0.023 0.000 0.881 534 V N 2.820 122.763 119.914 0.048 0.000 2.539 534 V HA 0.343 4.469 4.120 0.010 0.000 0.292 534 V C 1.493 177.630 176.094 0.072 0.000 1.045 534 V CA 0.341 62.682 62.300 0.069 0.000 0.945 534 V CB 1.000 32.888 31.823 0.107 0.000 0.993 534 V HN 0.843 nan 8.190 nan 0.000 0.464 535 T N -2.335 112.255 114.554 0.059 0.000 3.130 535 T HA -0.011 4.345 4.350 0.010 0.000 0.288 535 T C 1.458 176.172 174.700 0.022 0.000 0.936 535 T CA 0.478 62.605 62.100 0.045 0.000 0.897 535 T CB 0.060 68.942 68.868 0.024 0.000 1.178 535 T HN 0.659 nan 8.240 nan 0.000 0.543 536 S N 0.726 116.417 115.700 -0.015 0.000 2.474 536 S HA 0.014 4.490 4.470 0.010 0.000 0.235 536 S C 0.858 175.330 174.600 -0.213 0.000 0.997 536 S CA 0.060 58.180 58.200 -0.134 0.000 0.949 536 S CB -0.703 62.364 63.200 -0.222 0.000 0.766 536 S HN 0.698 nan 8.310 nan 0.000 0.517 537 H N 1.836 120.911 119.070 0.008 0.000 2.760 537 H HA 0.373 4.935 4.556 0.010 0.000 0.301 537 H C -0.388 174.943 175.328 0.005 0.000 1.498 537 H CA -0.294 55.758 56.048 0.007 0.000 1.525 537 H CB 0.082 29.849 29.762 0.008 0.000 1.771 537 H HN 0.433 nan 8.280 nan 0.000 0.827 538 D N -0.996 119.503 120.400 0.166 0.000 2.368 538 D HA -0.034 4.612 4.640 0.010 0.000 0.240 538 D C 1.205 177.546 176.300 0.067 0.000 1.169 538 D CA 0.105 54.153 54.000 0.080 0.000 0.906 538 D CB 0.743 41.577 40.800 0.056 0.000 1.187 538 D HN 0.435 nan 8.370 nan 0.000 0.435 539 S N 0.864 116.588 115.700 0.040 0.000 2.387 539 S HA -0.334 4.142 4.470 0.010 0.000 0.230 539 S C 1.963 176.577 174.600 0.023 0.000 1.035 539 S CA 1.250 59.468 58.200 0.031 0.000 1.014 539 S CB -0.880 62.331 63.200 0.018 0.000 0.836 539 S HN 0.541 nan 8.310 nan 0.000 0.466 540 S N 1.319 117.026 115.700 0.012 0.000 2.345 540 S HA -0.119 4.356 4.470 0.010 0.000 0.220 540 S C 2.022 176.615 174.600 -0.010 0.000 1.031 540 S CA 1.871 60.068 58.200 -0.005 0.000 0.996 540 S CB -1.251 61.940 63.200 -0.015 0.000 0.882 540 S HN 0.697 nan 8.310 nan 0.000 0.445 541 T N 2.338 116.883 114.554 -0.016 0.000 2.746 541 T HA -0.072 4.283 4.350 0.010 0.000 0.267 541 T C 1.619 176.297 174.700 -0.036 0.000 1.039 541 T CA 1.681 63.739 62.100 -0.070 0.000 1.142 541 T CB -0.676 68.091 68.868 -0.168 0.000 0.866 541 T HN 0.571 nan 8.240 nan 0.000 0.444 542 N N 0.471 119.190 118.700 0.033 0.000 2.058 542 N HA -0.086 4.659 4.740 0.010 0.000 0.191 542 N C 2.284 177.823 175.510 0.048 0.000 1.037 542 N CA 0.941 54.028 53.050 0.061 0.000 0.848 542 N CB -0.339 38.193 38.487 0.075 0.000 1.021 542 N HN 0.399 nan 8.380 nan 0.000 0.422 543 G N 1.645 110.469 108.800 0.040 0.000 2.446 543 G HA2 -0.221 3.745 3.960 0.010 0.000 0.217 543 G HA3 -0.221 3.745 3.960 0.010 0.000 0.217 543 G C 1.519 176.466 174.900 0.078 0.000 1.168 543 G CA 0.582 45.713 45.100 0.051 0.000 0.771 543 G HN 0.126 nan 8.290 nan 0.000 0.551 544 L N 0.029 121.278 121.223 0.043 0.000 2.017 544 L HA -0.056 4.289 4.340 0.010 0.000 0.208 544 L C 2.907 179.838 176.870 0.102 0.000 1.073 544 L CA 0.849 55.727 54.840 0.063 0.000 0.745 544 L CB -0.404 41.658 42.059 0.005 0.000 0.894 544 L HN 0.200 nan 8.230 nan 0.000 0.432 545 I N 0.018 120.616 120.570 0.047 0.000 2.163 545 I HA -0.304 3.872 4.170 0.010 0.000 0.243 545 I C 2.193 178.345 176.117 0.058 0.000 1.085 545 I CA 1.235 62.558 61.300 0.039 0.000 1.347 545 I CB -0.412 37.597 38.000 0.016 0.000 1.044 545 I HN 0.375 nan 8.210 nan 0.000 0.408 546 N N 0.589 119.332 118.700 0.072 0.000 2.244 546 N HA -0.185 4.561 4.740 0.010 0.000 0.183 546 N C 1.755 177.309 175.510 0.073 0.000 1.016 546 N CA 1.148 54.236 53.050 0.062 0.000 0.866 546 N CB -0.472 38.053 38.487 0.062 0.000 0.980 546 N HN 0.299 nan 8.380 nan 0.000 0.430 547 F N 1.871 121.818 119.950 -0.005 0.000 2.171 547 F HA 0.008 4.534 4.527 -0.002 0.000 0.300 547 F C 2.005 177.802 175.800 -0.006 0.000 1.090 547 F CA 0.826 58.822 58.000 -0.005 0.000 1.293 547 F CB -0.176 38.819 39.000 -0.008 0.000 1.013 547 F HN -0.100 nan 8.300 nan 0.000 0.486 548 I N 0.413 120.988 120.570 0.008 0.000 2.142 548 I HA -0.315 3.860 4.170 0.010 0.000 0.240 548 I C 2.343 178.383 176.117 -0.128 0.000 1.078 548 I CA 1.563 62.824 61.300 -0.066 0.000 1.343 548 I CB -0.566 37.455 38.000 0.034 0.000 1.046 548 I HN 0.048 nan 8.210 nan 0.000 0.405 549 K N 0.321 120.677 120.400 -0.073 0.000 2.103 549 K HA -0.269 4.057 4.320 0.010 0.000 0.207 549 K C 2.138 178.673 176.600 -0.109 0.000 1.048 549 K CA 1.435 57.681 56.287 -0.068 0.000 0.930 549 K CB -0.247 32.235 32.500 -0.032 0.000 0.716 549 K HN 0.405 nan 8.250 nan 0.000 0.444 550 Q N 0.734 120.440 119.800 -0.157 0.000 2.020 550 Q HA -0.181 4.165 4.340 0.010 0.000 0.202 550 Q C 1.698 177.551 176.000 -0.244 0.000 0.982 550 Q CA 1.311 57.004 55.803 -0.183 0.000 0.838 550 Q CB 0.229 28.848 28.738 -0.198 0.000 0.899 550 Q HN 0.231 nan 8.270 nan 0.000 0.423 551 Q N -0.060 119.497 119.800 -0.405 0.000 2.403 551 Q HA 0.012 4.358 4.340 0.010 0.000 0.203 551 Q C 1.648 177.527 176.000 -0.201 0.000 0.932 551 Q CA 0.168 55.755 55.803 -0.360 0.000 0.945 551 Q CB 0.053 28.427 28.738 -0.607 0.000 1.045 551 Q HN 0.353 nan 8.270 nan 0.000 0.511 552 R N 1.210 121.615 120.500 -0.159 0.000 2.117 552 R HA -0.134 4.212 4.340 0.010 0.000 0.243 552 R C 0.565 176.826 176.300 -0.066 0.000 1.143 552 R CA 1.215 57.261 56.100 -0.091 0.000 0.968 552 R CB 0.354 30.613 30.300 -0.068 0.000 0.863 552 R HN 0.264 nan 8.270 nan 0.000 0.444 553 E N -0.842 119.317 120.200 -0.068 0.000 2.624 553 E HA 0.190 4.546 4.350 0.010 0.000 0.210 553 E C -0.735 175.837 176.600 -0.045 0.000 0.997 553 E CA -0.323 56.049 56.400 -0.047 0.000 0.999 553 E CB 1.261 30.939 29.700 -0.037 0.000 1.040 553 E HN 0.240 nan 8.360 nan 0.000 0.469 554 A N 1.420 124.205 122.820 -0.058 0.000 2.351 554 A HA 0.592 4.918 4.320 0.010 0.000 0.257 554 A C 0.368 177.934 177.584 -0.031 0.000 1.087 554 A CA 0.078 52.087 52.037 -0.047 0.000 0.798 554 A CB 0.511 19.474 19.000 -0.062 0.000 1.033 554 A HN 0.194 nan 8.150 nan 0.000 0.488 555 K N 0.000 120.388 120.400 -0.021 0.000 2.780 555 K HA 0.000 4.326 4.320 0.010 0.000 0.191 555 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 555 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 555 K HN 0.000 nan 8.250 nan 0.000 0.543