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 1qdm_1_B DATA FIRST_RESID 1 DATA SEQUENCE VVSQEcKTIV SQYGQQILDL LLAETQPKKI cSQVGLcTSS NLWVPSAKcY DATA SEQUENCE FSIAcYLHSR YKAGADPMcS AcEMAVVWMQ NQLAQNKTQD LILDYVNQLc DATA SEQUENCE NRLPEFIEAT KEPGITFLVA KFDGILGLGF KEISVGKAVP VWYKMIEQGL DATA SEQUENCE VSDPVFSFWL NRHVXXXXGG EIIFGGMDPK HYVGEHTYVP VTQKGYWQFD DATA SEQUENCE MGDVLVGGKS TGFcAGGcAA IADSGTSLLA GPTAIITEIN EKIGAAGSPM DATA SEQUENCE GESAVDcGSL GSMPDIEFTI GGKKFALKPE EYILKVGEGA AAQcISGFTA DATA SEQUENCE MDIPPPRGPL WILGDVFMGP YHTVFDYGKL RIGFAKAA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 V N 1.952 121.872 119.914 0.010 0.000 2.432 2 V HA 0.511 4.629 4.120 -0.004 0.000 0.271 2 V C 0.862 176.973 176.094 0.028 0.000 1.046 2 V CA 0.586 62.894 62.300 0.014 0.000 0.945 2 V CB 1.244 33.071 31.823 0.007 0.000 0.992 2 V HN 1.099 nan 8.190 nan 0.000 0.471 3 S N 4.288 120.016 115.700 0.047 0.000 2.473 3 S HA 0.317 4.785 4.470 -0.004 0.000 0.312 3 S C 1.322 175.954 174.600 0.053 0.000 1.087 3 S CA 0.241 58.475 58.200 0.057 0.000 1.077 3 S CB 1.065 64.318 63.200 0.089 0.000 1.065 3 S HN 0.938 nan 8.310 nan 0.000 0.510 4 Q N 3.534 123.356 119.800 0.038 0.000 2.077 4 Q HA -0.179 4.159 4.340 -0.004 0.000 0.206 4 Q C 1.814 177.839 176.000 0.043 0.000 0.989 4 Q CA 2.009 57.833 55.803 0.034 0.000 0.853 4 Q CB -1.012 27.741 28.738 0.025 0.000 0.907 4 Q HN 0.998 nan 8.270 nan 0.000 0.418 5 E N -0.515 119.710 120.200 0.042 0.000 2.463 5 E HA -0.093 4.255 4.350 -0.004 0.000 0.201 5 E C 2.021 178.657 176.600 0.060 0.000 1.045 5 E CA 1.097 57.525 56.400 0.046 0.000 0.872 5 E CB -0.939 28.780 29.700 0.032 0.000 0.797 5 E HN 0.702 nan 8.360 nan 0.000 0.538 6 c N 0.982 119.629 118.600 0.077 0.000 2.543 6 c HA 0.150 4.717 4.570 -0.004 0.000 0.289 6 c C 2.342 176.498 174.090 0.110 0.000 1.368 6 c CA 0.288 56.686 56.329 0.115 0.000 1.778 6 c CB -0.130 42.488 42.510 0.179 0.000 2.155 6 c HN 0.159 nan 8.230 nan 0.000 0.529 7 K N 0.710 121.161 120.400 0.084 0.000 2.152 7 K HA -0.125 4.193 4.320 -0.004 0.000 0.206 7 K C 2.016 178.648 176.600 0.053 0.000 1.048 7 K CA 2.271 58.594 56.287 0.061 0.000 0.933 7 K CB -1.110 31.414 32.500 0.039 0.000 0.721 7 K HN 0.806 nan 8.250 nan 0.000 0.447 8 T N 0.450 115.037 114.554 0.055 0.000 3.014 8 T HA 0.106 4.454 4.350 -0.004 0.000 0.263 8 T C 1.991 176.735 174.700 0.074 0.000 1.078 8 T CA 1.270 63.398 62.100 0.047 0.000 1.135 8 T CB -0.337 68.557 68.868 0.045 0.000 0.895 8 T HN 0.124 nan 8.240 nan 0.000 0.480 9 I N 0.575 121.210 120.570 0.108 0.000 3.564 9 I HA 0.468 4.636 4.170 -0.004 0.000 0.294 9 I C 2.422 178.632 176.117 0.155 0.000 1.289 9 I CA 0.516 61.918 61.300 0.170 0.000 1.325 9 I CB -0.861 37.215 38.000 0.126 0.000 1.039 9 I HN 0.306 nan 8.210 nan 0.000 0.474 10 V N -0.726 119.251 119.914 0.106 0.000 2.788 10 V HA -0.104 4.014 4.120 -0.004 0.000 0.241 10 V C 2.725 178.850 176.094 0.052 0.000 1.083 10 V CA 1.984 64.341 62.300 0.095 0.000 1.103 10 V CB 0.368 32.250 31.823 0.099 0.000 0.800 10 V HN 0.624 nan 8.190 nan 0.000 0.476 11 S N -0.229 115.483 115.700 0.018 0.000 2.345 11 S HA -0.195 4.272 4.470 -0.004 0.000 0.219 11 S C 1.950 176.500 174.600 -0.084 0.000 1.031 11 S CA 1.228 59.416 58.200 -0.021 0.000 0.984 11 S CB -0.245 62.940 63.200 -0.024 0.000 0.874 11 S HN 0.456 nan 8.310 nan 0.000 0.451 12 Q N -0.339 119.369 119.800 -0.154 0.000 2.224 12 Q HA 0.056 4.393 4.340 -0.004 0.000 0.203 12 Q C 0.474 176.068 176.000 -0.677 0.000 0.970 12 Q CA 1.330 56.882 55.803 -0.419 0.000 0.865 12 Q CB -0.054 28.374 28.738 -0.517 0.000 0.922 12 Q HN 0.724 nan 8.270 nan 0.000 0.445 13 Y N -3.020 117.288 120.300 0.014 0.000 2.672 13 Y HA 0.330 4.877 4.550 -0.004 0.000 0.252 13 Y C 1.595 177.505 175.900 0.018 0.000 1.132 13 Y CA -0.249 57.859 58.100 0.012 0.000 1.228 13 Y CB 0.486 38.950 38.460 0.007 0.000 1.310 13 Y HN 0.074 nan 8.280 nan 0.000 0.549 14 G N 0.518 109.387 108.800 0.115 0.000 2.480 14 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.216 14 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.216 14 G C 1.467 176.416 174.900 0.081 0.000 1.200 14 G CA 1.401 46.559 45.100 0.097 0.000 0.782 14 G HN 0.286 nan 8.290 nan 0.000 0.554 15 Q N 0.053 119.888 119.800 0.057 0.000 2.170 15 Q HA -0.081 4.257 4.340 -0.004 0.000 0.203 15 Q C 2.459 178.493 176.000 0.056 0.000 0.976 15 Q CA 1.989 57.820 55.803 0.047 0.000 0.858 15 Q CB -0.376 28.379 28.738 0.028 0.000 0.907 15 Q HN 0.709 nan 8.270 nan 0.000 0.433 16 Q N -0.829 119.020 119.800 0.081 0.000 2.079 16 Q HA -0.127 4.210 4.340 -0.004 0.000 0.200 16 Q C 1.673 177.716 176.000 0.071 0.000 0.974 16 Q CA 1.251 57.108 55.803 0.090 0.000 0.840 16 Q CB 0.012 28.843 28.738 0.156 0.000 0.898 16 Q HN 0.431 nan 8.270 nan 0.000 0.430 17 I N 0.822 121.439 120.570 0.079 0.000 2.202 17 I HA -0.274 3.894 4.170 -0.004 0.000 0.242 17 I C 2.412 178.552 176.117 0.039 0.000 1.091 17 I CA 1.022 62.352 61.300 0.049 0.000 1.368 17 I CB -1.087 36.946 38.000 0.055 0.000 1.058 17 I HN 0.383 nan 8.210 nan 0.000 0.410 18 L N 0.674 121.926 121.223 0.048 0.000 2.043 18 L HA -0.289 4.049 4.340 -0.004 0.000 0.212 18 L C 2.238 179.125 176.870 0.028 0.000 1.075 18 L CA 1.741 56.605 54.840 0.039 0.000 0.752 18 L CB -0.408 41.676 42.059 0.042 0.000 0.891 18 L HN 0.271 nan 8.230 nan 0.000 0.432 19 D N -0.276 120.141 120.400 0.029 0.000 2.117 19 D HA -0.178 4.460 4.640 -0.004 0.000 0.197 19 D C 2.302 178.611 176.300 0.015 0.000 0.987 19 D CA 1.120 55.132 54.000 0.021 0.000 0.829 19 D CB -0.236 40.579 40.800 0.024 0.000 0.961 19 D HN 0.325 nan 8.370 nan 0.000 0.460 20 L N -0.052 121.180 121.223 0.015 0.000 2.141 20 L HA -0.129 4.209 4.340 -0.004 0.000 0.209 20 L C 2.169 179.040 176.870 0.002 0.000 1.094 20 L CA 0.301 55.145 54.840 0.006 0.000 0.763 20 L CB -0.170 41.890 42.059 0.002 0.000 0.908 20 L HN 0.065 nan 8.230 nan 0.000 0.437 21 L N -0.517 120.709 121.223 0.006 0.000 2.095 21 L HA -0.100 4.237 4.340 -0.004 0.000 0.204 21 L C 2.286 179.158 176.870 0.003 0.000 1.080 21 L CA 1.556 56.398 54.840 0.003 0.000 0.759 21 L CB -0.568 41.497 42.059 0.010 0.000 0.914 21 L HN 0.133 nan 8.230 nan 0.000 0.439 22 L N -0.836 120.391 121.223 0.007 0.000 2.093 22 L HA -0.099 4.238 4.340 -0.004 0.000 0.208 22 L C 1.765 178.637 176.870 0.003 0.000 1.085 22 L CA 0.996 55.840 54.840 0.006 0.000 0.755 22 L CB -0.486 41.578 42.059 0.008 0.000 0.904 22 L HN 0.238 nan 8.230 nan 0.000 0.435 23 A N -0.084 122.738 122.820 0.003 0.000 2.648 23 A HA 0.326 4.644 4.320 -0.004 0.000 0.269 23 A C 1.136 178.718 177.584 -0.003 0.000 1.392 23 A CA 0.632 52.669 52.037 0.001 0.000 1.019 23 A CB -1.097 17.904 19.000 0.002 0.000 1.009 23 A HN 0.474 nan 8.150 nan 0.000 0.565 24 E N -1.652 118.546 120.200 -0.004 0.000 2.325 24 E HA -0.197 4.151 4.350 -0.004 0.000 0.232 24 E C 0.584 177.178 176.600 -0.010 0.000 1.276 24 E CA 1.823 58.219 56.400 -0.007 0.000 0.717 24 E CB -2.658 27.038 29.700 -0.007 0.000 1.192 24 E HN 1.924 nan 8.360 nan 0.000 0.380 25 T N 0.748 115.296 114.554 -0.010 0.000 2.899 25 T HA 0.472 4.819 4.350 -0.004 0.000 0.295 25 T C 0.554 175.242 174.700 -0.020 0.000 1.033 25 T CA -0.025 62.066 62.100 -0.014 0.000 1.084 25 T CB 0.490 69.350 68.868 -0.014 0.000 0.979 25 T HN 0.362 nan 8.240 nan 0.000 0.532 26 Q N 2.827 122.612 119.800 -0.024 0.000 2.242 26 Q HA 0.045 4.383 4.340 -0.004 0.000 0.284 26 Q C -1.483 174.495 176.000 -0.037 0.000 1.130 26 Q CA -1.276 54.509 55.803 -0.030 0.000 0.940 26 Q CB 0.869 29.588 28.738 -0.031 0.000 1.146 26 Q HN 0.490 nan 8.270 nan 0.000 0.388 27 P HA -0.211 nan 4.420 nan 0.000 0.216 27 P C 1.055 178.316 177.300 -0.064 0.000 1.154 27 P CA 1.429 64.498 63.100 -0.051 0.000 0.865 27 P CB 0.313 31.981 31.700 -0.054 0.000 0.789 28 K N -0.668 119.692 120.400 -0.066 0.000 2.217 28 K HA -0.063 4.255 4.320 -0.004 0.000 0.202 28 K C 1.442 178.002 176.600 -0.066 0.000 1.051 28 K CA 0.915 57.158 56.287 -0.074 0.000 0.952 28 K CB 0.034 32.492 32.500 -0.071 0.000 0.736 28 K HN 0.128 nan 8.250 nan 0.000 0.453 29 K N 0.706 121.072 120.400 -0.056 0.000 2.367 29 K HA 0.056 4.374 4.320 -0.004 0.000 0.194 29 K C 1.898 178.466 176.600 -0.054 0.000 1.027 29 K CA 0.201 56.456 56.287 -0.052 0.000 1.075 29 K CB 0.303 32.778 32.500 -0.042 0.000 0.845 29 K HN 0.298 nan 8.250 nan 0.000 0.529 30 I N -2.145 118.393 120.570 -0.054 0.000 2.353 30 I HA -0.207 3.960 4.170 -0.004 0.000 0.248 30 I C 2.035 178.108 176.117 -0.072 0.000 1.119 30 I CA 1.007 62.276 61.300 -0.052 0.000 1.417 30 I CB -0.488 37.489 38.000 -0.039 0.000 1.078 30 I HN -0.091 nan 8.210 nan 0.000 0.421 31 c N 1.552 120.102 118.600 -0.084 0.000 2.432 31 c HA -0.111 4.457 4.570 -0.004 0.000 0.277 31 c C 3.219 177.238 174.090 -0.118 0.000 1.249 31 c CA 1.727 57.990 56.329 -0.110 0.000 1.725 31 c CB -1.011 41.435 42.510 -0.106 0.000 2.028 31 c HN 0.663 nan 8.230 nan 0.000 0.477 32 S N -0.107 115.538 115.700 -0.092 0.000 2.382 32 S HA -0.260 4.208 4.470 -0.004 0.000 0.228 32 S C 1.777 176.328 174.600 -0.081 0.000 1.027 32 S CA 1.336 59.486 58.200 -0.083 0.000 0.991 32 S CB -0.510 62.651 63.200 -0.065 0.000 0.823 32 S HN 0.748 nan 8.310 nan 0.000 0.469 33 Q N 0.657 120.414 119.800 -0.073 0.000 2.167 33 Q HA -0.033 4.305 4.340 -0.004 0.000 0.202 33 Q C 1.791 177.747 176.000 -0.074 0.000 0.970 33 Q CA 0.972 56.739 55.803 -0.060 0.000 0.855 33 Q CB -0.009 28.702 28.738 -0.044 0.000 0.911 33 Q HN 0.398 nan 8.270 nan 0.000 0.438 34 V N -0.873 118.973 119.914 -0.114 0.000 3.129 34 V HA 0.044 4.162 4.120 -0.004 0.000 0.259 34 V C 1.421 177.369 176.094 -0.244 0.000 1.116 34 V CA 1.281 63.477 62.300 -0.174 0.000 1.127 34 V CB 0.264 31.939 31.823 -0.245 0.000 0.742 34 V HN 0.679 nan 8.190 nan 0.000 0.474 35 G N -0.549 108.136 108.800 -0.192 0.000 2.195 35 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.224 35 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.224 35 G C 0.673 175.469 174.900 -0.174 0.000 0.990 35 G CA 0.255 45.258 45.100 -0.161 0.000 0.639 35 G HN 0.232 nan 8.290 nan 0.000 0.514 36 L N 0.082 121.160 121.223 -0.241 0.000 2.191 36 L HA 0.061 4.398 4.340 -0.004 0.000 0.212 36 L C 2.630 179.432 176.870 -0.114 0.000 1.103 36 L CA 2.112 56.840 54.840 -0.187 0.000 0.769 36 L CB -1.637 40.295 42.059 -0.212 0.000 0.908 36 L HN 0.602 nan 8.230 nan 0.000 0.438 37 c N -1.994 116.541 118.600 -0.108 0.000 3.215 37 c HA 0.444 5.012 4.570 -0.004 0.000 0.208 37 c C 1.712 175.761 174.090 -0.069 0.000 2.291 37 c CA 0.300 56.582 56.329 -0.080 0.000 1.285 37 c CB -0.828 41.634 42.510 -0.080 0.000 1.320 37 c HN 0.470 nan 8.230 nan 0.000 0.759 38 T N 1.217 115.729 114.554 -0.069 0.000 2.652 38 T HA 0.486 4.834 4.350 -0.004 0.000 0.319 38 T C 0.230 175.132 174.700 0.337 0.000 1.029 38 T CA 0.887 63.189 62.100 0.336 0.000 0.990 38 T CB -0.057 nan 68.868 nan 0.000 1.098 38 T HN 0.762 nan 8.240 nan 0.000 0.520 39 S N -1.657 114.172 115.700 0.214 0.000 2.720 39 S HA 0.690 5.157 4.470 -0.004 0.000 0.287 39 S C -0.272 174.392 174.600 0.106 0.000 1.168 39 S CA -0.214 58.075 58.200 0.148 0.000 0.832 39 S CB 1.536 64.836 63.200 0.166 0.000 1.166 39 S HN 0.553 nan 8.310 nan 0.000 0.493 40 S N 0.101 115.844 115.700 0.071 0.000 2.941 40 S HA 0.391 4.858 4.470 -0.004 0.000 0.251 40 S C -0.715 173.910 174.600 0.042 0.000 1.029 40 S CA -0.562 57.673 58.200 0.058 0.000 1.062 40 S CB -0.598 62.627 63.200 0.041 0.000 0.977 40 S HN 0.663 nan 8.310 nan 0.000 0.552 41 N N 1.279 120.024 118.700 0.076 0.000 2.314 41 N HA 0.507 5.245 4.740 -0.004 0.000 0.304 41 N C -1.432 174.141 175.510 0.106 0.000 1.073 41 N CA -0.575 52.533 53.050 0.097 0.000 0.822 41 N CB 1.594 40.171 38.487 0.149 0.000 1.280 41 N HN 0.166 nan 8.380 nan 0.000 0.489 42 L N 3.943 125.222 121.223 0.093 0.000 2.295 42 L HA 0.618 4.956 4.340 -0.004 0.000 0.285 42 L C -1.231 175.760 176.870 0.201 0.000 1.035 42 L CA -0.551 54.319 54.840 0.050 0.000 0.806 42 L CB 0.556 42.629 42.059 0.024 0.000 1.214 42 L HN 0.742 nan 8.230 nan 0.000 0.426 43 W N 5.407 126.723 121.300 0.026 0.000 3.372 43 W HA 0.607 5.264 4.660 -0.006 0.000 0.315 43 W C -2.233 174.292 176.519 0.010 0.000 1.223 43 W CA -0.953 56.402 57.345 0.018 0.000 1.202 43 W CB 0.753 30.176 29.460 -0.062 0.000 1.367 43 W HN 0.401 nan 8.180 nan 0.000 0.531 44 V N -0.724 119.418 119.914 0.380 0.000 3.114 44 V HA 0.725 4.843 4.120 -0.004 0.000 0.308 44 V C -2.728 173.558 176.094 0.319 0.000 1.168 44 V CA -2.739 59.700 62.300 0.232 0.000 1.015 44 V CB 2.068 33.960 31.823 0.115 0.000 1.050 44 V HN 0.399 nan 8.190 nan 0.000 0.433 45 P HA 0.257 nan 4.420 nan 0.000 0.275 45 P C -0.311 177.081 177.300 0.153 0.000 1.227 45 P CA 0.305 63.505 63.100 0.166 0.000 0.781 45 P CB 1.529 33.311 31.700 0.136 0.000 0.906 46 S N 1.280 117.026 115.700 0.077 0.000 2.617 46 S HA 0.456 4.924 4.470 -0.004 0.000 0.283 46 S C 1.529 176.119 174.600 -0.016 0.000 1.189 46 S CA -0.254 57.997 58.200 0.084 0.000 1.036 46 S CB 0.558 63.761 63.200 0.005 0.000 1.014 46 S HN 0.449 nan 8.310 nan 0.000 0.522 47 A N 3.459 126.266 122.820 -0.021 0.000 2.067 47 A HA 0.100 4.418 4.320 -0.004 0.000 0.219 47 A C 1.989 179.408 177.584 -0.275 0.000 1.158 47 A CA 1.648 53.630 52.037 -0.091 0.000 0.661 47 A CB -1.006 17.949 19.000 -0.074 0.000 0.801 47 A HN 0.985 nan 8.150 nan 0.000 0.452 48 K N -1.030 119.156 120.400 -0.356 0.000 2.555 48 K HA 0.115 4.433 4.320 -0.004 0.000 0.193 48 K C 0.694 176.878 176.600 -0.694 0.000 1.032 48 K CA 0.725 56.602 56.287 -0.684 0.000 1.004 48 K CB -1.970 30.276 32.500 -0.425 0.000 0.804 48 K HN 0.601 nan 8.250 nan 0.000 0.496 49 c N 0.797 119.146 118.600 -0.419 0.000 2.520 49 c HA 0.472 5.039 4.570 -0.004 0.000 0.369 49 c C 1.230 175.114 174.090 -0.342 0.000 1.244 49 c CA -0.813 55.331 56.329 -0.309 0.000 1.677 49 c CB -2.077 40.300 42.510 -0.222 0.000 2.324 49 c HN 0.666 nan 8.230 nan 0.000 0.557 50 Y N 2.671 122.748 120.300 -0.371 0.000 2.197 50 Y HA 0.104 4.650 4.550 -0.006 0.000 0.281 50 Y C 1.739 177.310 175.900 -0.548 0.000 1.099 50 Y CA 1.252 58.964 58.100 -0.647 0.000 1.092 50 Y CB -0.087 37.638 38.460 -1.225 0.000 1.028 50 Y HN 0.639 nan 8.280 nan 0.000 0.489 51 F N -1.630 118.460 119.950 0.234 0.000 2.717 51 F HA 0.128 4.653 4.527 -0.003 0.000 0.295 51 F C 1.191 177.074 175.800 0.139 0.000 1.117 51 F CA -0.324 57.784 58.000 0.180 0.000 1.361 51 F CB 0.169 39.238 39.000 0.116 0.000 1.112 51 F HN -0.193 nan 8.300 nan 0.000 0.594 52 S N 1.284 117.086 115.700 0.171 0.000 2.516 52 S HA 0.218 4.685 4.470 -0.004 0.000 0.282 52 S C 1.651 176.309 174.600 0.098 0.000 1.286 52 S CA 0.206 58.477 58.200 0.117 0.000 1.066 52 S CB 0.541 63.772 63.200 0.051 0.000 0.884 52 S HN 0.265 nan 8.310 nan 0.000 0.491 53 I N 4.581 125.251 120.570 0.168 0.000 2.479 53 I HA -0.098 4.070 4.170 -0.004 0.000 0.258 53 I C 2.543 178.736 176.117 0.127 0.000 1.165 53 I CA 2.425 63.863 61.300 0.229 0.000 1.422 53 I CB -2.182 35.919 38.000 0.168 0.000 1.087 53 I HN 1.007 nan 8.210 nan 0.000 0.441 54 A N -0.815 122.029 122.820 0.040 0.000 1.933 54 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 54 A C 2.499 180.039 177.584 -0.073 0.000 1.175 54 A CA 1.692 53.734 52.037 0.009 0.000 0.628 54 A CB -1.356 17.659 19.000 0.025 0.000 0.814 54 A HN 0.782 nan 8.150 nan 0.000 0.444 55 c N -1.878 116.574 118.600 -0.247 0.000 2.403 55 c HA -0.159 4.409 4.570 -0.004 0.000 0.279 55 c C 2.089 175.875 174.090 -0.507 0.000 1.269 55 c CA 0.788 56.853 56.329 -0.441 0.000 1.774 55 c CB -1.862 40.201 42.510 -0.744 0.000 1.993 55 c HN 0.718 nan 8.230 nan 0.000 0.496 56 Y N -0.516 119.816 120.300 0.054 0.000 2.471 56 Y HA 0.161 4.705 4.550 -0.009 0.000 0.286 56 Y C 1.918 177.809 175.900 -0.014 0.000 1.188 56 Y CA -0.275 57.845 58.100 0.033 0.000 1.286 56 Y CB -0.197 38.287 38.460 0.039 0.000 1.072 56 Y HN 0.160 nan 8.280 nan 0.000 0.517 57 L N -0.955 120.256 121.223 -0.019 0.000 2.446 57 L HA 0.103 4.441 4.340 -0.004 0.000 0.219 57 L C -0.227 176.364 176.870 -0.465 0.000 1.116 57 L CA 0.909 55.631 54.840 -0.197 0.000 0.844 57 L CB -0.266 41.661 42.059 -0.220 0.000 0.970 57 L HN 0.141 nan 8.230 nan 0.000 0.457 58 H N -2.562 116.526 119.070 0.031 0.000 2.851 58 H HA 0.420 4.972 4.556 -0.006 0.000 0.372 58 H C 0.124 175.483 175.328 0.052 0.000 1.158 58 H CA -0.820 55.250 56.048 0.036 0.000 1.159 58 H CB 1.238 31.018 29.762 0.030 0.000 1.757 58 H HN -0.203 nan 8.280 nan 0.000 0.546 59 S N 2.854 118.658 115.700 0.173 0.000 2.626 59 S HA 0.044 4.512 4.470 -0.004 0.000 0.303 59 S C 0.287 174.976 174.600 0.149 0.000 1.256 59 S CA 0.080 58.361 58.200 0.135 0.000 1.069 59 S CB -0.019 63.250 63.200 0.115 0.000 0.807 59 S HN 0.409 nan 8.310 nan 0.000 0.500 60 R N 1.049 121.628 120.500 0.132 0.000 2.787 60 R HA 0.407 4.745 4.340 -0.004 0.000 0.271 60 R C -0.768 175.638 176.300 0.177 0.000 0.993 60 R CA -0.819 55.365 56.100 0.140 0.000 0.993 60 R CB 1.216 31.564 30.300 0.081 0.000 1.155 60 R HN 0.714 nan 8.270 nan 0.000 0.486 61 Y N 1.024 121.365 120.300 0.070 0.000 2.310 61 Y HA 0.247 4.804 4.550 0.012 0.000 0.326 61 Y C -0.484 175.452 175.900 0.060 0.000 1.151 61 Y CA -0.303 57.848 58.100 0.085 0.000 1.195 61 Y CB 1.062 39.621 38.460 0.165 0.000 1.210 61 Y HN 0.306 nan 8.280 nan 0.000 0.483 62 K N 5.523 125.538 120.400 -0.643 0.000 2.464 62 K HA 0.502 4.820 4.320 -0.004 0.000 0.252 62 K C 0.246 176.337 176.600 -0.849 0.000 1.000 62 K CA -0.036 55.923 56.287 -0.546 0.000 0.951 62 K CB 0.966 33.325 32.500 -0.236 0.000 1.183 62 K HN 0.959 nan 8.250 nan 0.000 0.445 63 A N 3.077 125.433 122.820 -0.774 0.000 2.024 63 A HA -0.101 4.217 4.320 -0.004 0.000 0.220 63 A C 1.585 179.066 177.584 -0.171 0.000 1.164 63 A CA 1.919 53.725 52.037 -0.385 0.000 0.643 63 A CB -0.278 18.706 19.000 -0.027 0.000 0.806 63 A HN 0.815 nan 8.150 nan 0.000 0.451 64 G N -1.289 107.414 108.800 -0.161 0.000 3.042 64 G HA2 0.416 4.374 3.960 -0.004 0.000 0.212 64 G HA3 0.416 4.374 3.960 -0.004 0.000 0.212 64 G C 0.756 175.614 174.900 -0.070 0.000 1.166 64 G CA 0.592 45.645 45.100 -0.079 0.000 0.767 64 G HN 0.961 nan 8.290 nan 0.000 0.546 65 A N -0.068 122.737 122.820 -0.026 0.000 2.655 65 A HA 0.160 4.478 4.320 -0.004 0.000 0.225 65 A C 1.605 179.174 177.584 -0.025 0.000 1.492 65 A CA 1.453 53.478 52.037 -0.019 0.000 1.445 65 A CB -0.721 18.274 19.000 -0.009 0.000 1.103 65 A HN 0.788 nan 8.150 nan 0.000 0.515 66 D N 2.406 122.793 120.400 -0.022 0.000 2.108 66 D HA -0.114 4.524 4.640 -0.004 0.000 0.190 66 D C 0.023 176.307 176.300 -0.026 0.000 0.995 66 D CA 2.058 56.043 54.000 -0.026 0.000 0.834 66 D CB -2.083 38.704 40.800 -0.021 0.000 0.967 66 D HN 0.603 nan 8.370 nan 0.000 0.446 67 P HA -0.093 nan 4.420 nan 0.000 0.216 67 P C 1.590 178.880 177.300 -0.015 0.000 1.150 67 P CA 1.463 64.555 63.100 -0.014 0.000 0.843 67 P CB -0.082 31.616 31.700 -0.005 0.000 0.787 68 M N -1.840 117.751 119.600 -0.014 0.000 2.388 68 M HA -0.020 4.458 4.480 -0.004 0.000 0.265 68 M C 2.009 178.287 176.300 -0.036 0.000 1.088 68 M CA 1.199 56.493 55.300 -0.011 0.000 1.134 68 M CB -1.087 31.513 32.600 -0.001 0.000 1.384 68 M HN -0.016 nan 8.290 nan 0.000 0.447 69 c N -0.573 117.999 118.600 -0.047 0.000 2.587 69 c HA -0.056 4.512 4.570 -0.004 0.000 0.282 69 c C 2.965 177.010 174.090 -0.075 0.000 1.277 69 c CA 1.414 57.704 56.329 -0.065 0.000 1.702 69 c CB -1.196 41.278 42.510 -0.059 0.000 2.113 69 c HN 0.705 nan 8.230 nan 0.000 0.490 70 S N 2.176 117.837 115.700 -0.066 0.000 2.392 70 S HA -0.169 4.298 4.470 -0.004 0.000 0.232 70 S C 2.075 176.607 174.600 -0.112 0.000 1.041 70 S CA 1.978 60.132 58.200 -0.078 0.000 1.026 70 S CB -0.986 62.182 63.200 -0.055 0.000 0.845 70 S HN 0.952 nan 8.310 nan 0.000 0.465 71 A N 0.673 123.441 122.820 -0.087 0.000 1.902 71 A HA -0.096 4.222 4.320 -0.004 0.000 0.217 71 A C 2.594 180.101 177.584 -0.128 0.000 1.181 71 A CA 1.433 53.413 52.037 -0.095 0.000 0.623 71 A CB -1.601 17.384 19.000 -0.026 0.000 0.818 71 A HN 0.749 nan 8.150 nan 0.000 0.443 72 c N -0.006 118.535 118.600 -0.098 0.000 2.429 72 c HA -0.115 4.453 4.570 -0.004 0.000 0.277 72 c C 2.597 176.601 174.090 -0.144 0.000 1.262 72 c CA 1.539 57.809 56.329 -0.099 0.000 1.733 72 c CB -1.327 41.123 42.510 -0.100 0.000 2.010 72 c HN 0.694 nan 8.230 nan 0.000 0.483 73 E N -0.242 119.861 120.200 -0.162 0.000 2.072 73 E HA -0.246 4.101 4.350 -0.004 0.000 0.191 73 E C 2.133 178.558 176.600 -0.291 0.000 0.985 73 E CA 1.449 57.738 56.400 -0.185 0.000 0.801 73 E CB -0.343 29.267 29.700 -0.150 0.000 0.750 73 E HN 0.686 nan 8.360 nan 0.000 0.452 74 M N 0.664 120.017 119.600 -0.412 0.000 2.117 74 M HA -0.171 4.307 4.480 -0.004 0.000 0.262 74 M C 2.310 177.973 176.300 -1.063 0.000 1.065 74 M CA 1.540 56.334 55.300 -0.843 0.000 1.114 74 M CB -0.075 31.939 32.600 -0.977 0.000 1.361 74 M HN 0.145 nan 8.290 nan 0.000 0.408 75 A N -0.458 122.025 122.820 -0.561 0.000 1.883 75 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 75 A C 2.038 179.580 177.584 -0.069 0.000 1.186 75 A CA 2.035 53.967 52.037 -0.174 0.000 0.624 75 A CB -1.461 17.523 19.000 -0.027 0.000 0.822 75 A HN 0.534 nan 8.150 nan 0.000 0.444 76 V N -2.377 117.469 119.914 -0.113 0.000 2.970 76 V HA -0.076 4.042 4.120 -0.004 0.000 0.260 76 V C 1.991 178.052 176.094 -0.054 0.000 1.100 76 V CA 1.905 64.171 62.300 -0.057 0.000 1.122 76 V CB -0.754 31.028 31.823 -0.069 0.000 0.721 76 V HN 0.195 nan 8.190 nan 0.000 0.483 77 V N -0.810 119.025 119.914 -0.131 0.000 2.346 77 V HA -0.067 4.051 4.120 -0.004 0.000 0.244 77 V C 2.495 178.652 176.094 0.106 0.000 1.037 77 V CA 2.035 64.289 62.300 -0.076 0.000 1.029 77 V CB -0.802 30.924 31.823 -0.162 0.000 0.663 77 V HN 0.643 nan 8.190 nan 0.000 0.454 78 W N -0.340 120.993 121.300 0.055 0.000 2.374 78 W HA -0.057 4.601 4.660 -0.004 0.000 0.288 78 W C 2.449 178.999 176.519 0.053 0.000 1.218 78 W CA 0.797 58.184 57.345 0.070 0.000 1.245 78 W CB -1.089 28.427 29.460 0.094 0.000 1.126 78 W HN 0.280 nan 8.180 nan 0.000 0.545 79 M N -0.161 119.586 119.600 0.246 0.000 2.156 79 M HA -0.175 4.303 4.480 -0.004 0.000 0.264 79 M C 2.047 178.398 176.300 0.084 0.000 1.067 79 M CA 1.493 56.878 55.300 0.142 0.000 1.131 79 M CB -0.941 31.722 32.600 0.104 0.000 1.368 79 M HN 0.039 nan 8.290 nan 0.000 0.416 80 Q N 0.351 120.192 119.800 0.069 0.000 2.124 80 Q HA -0.154 4.184 4.340 -0.004 0.000 0.202 80 Q C 1.714 177.737 176.000 0.038 0.000 0.977 80 Q CA 1.157 56.982 55.803 0.037 0.000 0.850 80 Q CB -0.219 28.530 28.738 0.018 0.000 0.901 80 Q HN 0.523 nan 8.270 nan 0.000 0.429 81 N N 0.130 118.871 118.700 0.069 0.000 2.216 81 N HA -0.123 4.615 4.740 -0.004 0.000 0.183 81 N C 1.725 177.235 175.510 -0.001 0.000 1.017 81 N CA 0.889 53.968 53.050 0.049 0.000 0.861 81 N CB -0.118 38.426 38.487 0.096 0.000 0.986 81 N HN 0.231 nan 8.380 nan 0.000 0.428 82 Q N 0.277 120.072 119.800 -0.008 0.000 2.079 82 Q HA -0.024 4.314 4.340 -0.004 0.000 0.200 82 Q C 2.014 177.986 176.000 -0.048 0.000 0.974 82 Q CA 0.681 56.439 55.803 -0.076 0.000 0.840 82 Q CB -0.403 28.291 28.738 -0.072 0.000 0.898 82 Q HN 0.237 nan 8.270 nan 0.000 0.430 83 L N 0.600 121.815 121.223 -0.014 0.000 1.976 83 L HA -0.130 4.207 4.340 -0.004 0.000 0.209 83 L C 2.344 179.205 176.870 -0.015 0.000 1.071 83 L CA 2.154 56.988 54.840 -0.010 0.000 0.746 83 L CB -1.362 40.699 42.059 0.003 0.000 0.890 83 L HN 0.150 nan 8.230 nan 0.000 0.432 84 A N -1.605 121.210 122.820 -0.010 0.000 2.076 84 A HA -0.259 4.059 4.320 -0.004 0.000 0.220 84 A C 2.238 179.810 177.584 -0.020 0.000 1.160 84 A CA 1.680 53.711 52.037 -0.011 0.000 0.653 84 A CB -0.588 18.410 19.000 -0.004 0.000 0.801 84 A HN 0.603 nan 8.150 nan 0.000 0.455 85 Q N -0.793 118.987 119.800 -0.032 0.000 2.432 85 Q HA -0.061 4.276 4.340 -0.004 0.000 0.205 85 Q C -0.665 175.306 176.000 -0.048 0.000 0.945 85 Q CA 0.425 56.200 55.803 -0.046 0.000 0.924 85 Q CB 0.133 28.826 28.738 -0.075 0.000 1.016 85 Q HN 0.590 nan 8.270 nan 0.000 0.503 86 N N 1.332 120.007 118.700 -0.041 0.000 2.753 86 N HA -0.148 4.590 4.740 -0.004 0.000 0.252 86 N C -1.342 174.140 175.510 -0.047 0.000 1.071 86 N CA 0.798 53.827 53.050 -0.036 0.000 0.690 86 N CB -1.174 37.297 38.487 -0.027 0.000 0.906 86 N HN 0.167 nan 8.380 nan 0.000 0.552 87 K N 1.058 121.423 120.400 -0.059 0.000 2.211 87 K HA 0.581 4.899 4.320 -0.004 0.000 0.275 87 K C 0.614 177.189 176.600 -0.041 0.000 1.024 87 K CA 0.022 56.266 56.287 -0.072 0.000 0.887 87 K CB 0.518 32.945 32.500 -0.121 0.000 1.084 87 K HN 0.329 nan 8.250 nan 0.000 0.463 88 T N 1.797 116.333 114.554 -0.030 0.000 2.822 88 T HA -0.063 4.285 4.350 -0.004 0.000 0.288 88 T C 1.093 175.787 174.700 -0.009 0.000 0.991 88 T CA 0.276 62.367 62.100 -0.015 0.000 1.176 88 T CB 0.195 69.057 68.868 -0.010 0.000 0.951 88 T HN 0.561 nan 8.240 nan 0.000 0.526 89 Q N 2.383 122.181 119.800 -0.003 0.000 2.268 89 Q HA -0.219 4.119 4.340 -0.004 0.000 0.213 89 Q C 2.701 178.709 176.000 0.014 0.000 0.995 89 Q CA 2.932 58.738 55.803 0.006 0.000 0.901 89 Q CB -1.156 27.587 28.738 0.009 0.000 0.921 89 Q HN 1.069 nan 8.270 nan 0.000 0.421 90 D N -0.733 119.675 120.400 0.012 0.000 2.097 90 D HA -0.091 4.546 4.640 -0.004 0.000 0.197 90 D C 1.750 178.066 176.300 0.026 0.000 0.984 90 D CA 1.395 55.405 54.000 0.018 0.000 0.826 90 D CB -0.409 40.399 40.800 0.014 0.000 0.973 90 D HN 0.294 nan 8.370 nan 0.000 0.460 91 L N 0.538 121.774 121.223 0.021 0.000 2.079 91 L HA -0.038 4.300 4.340 -0.004 0.000 0.210 91 L C 2.700 179.605 176.870 0.058 0.000 1.081 91 L CA 0.927 55.786 54.840 0.033 0.000 0.752 91 L CB -0.711 41.354 42.059 0.009 0.000 0.896 91 L HN 0.405 nan 8.230 nan 0.000 0.433 92 I N -1.358 119.235 120.570 0.038 0.000 2.068 92 I HA -0.409 3.759 4.170 -0.004 0.000 0.238 92 I C 2.421 178.609 176.117 0.118 0.000 1.046 92 I CA 1.406 62.743 61.300 0.062 0.000 1.306 92 I CB -0.515 37.511 38.000 0.043 0.000 1.023 92 I HN 0.203 nan 8.210 nan 0.000 0.399 93 L N 1.220 122.497 121.223 0.091 0.000 2.043 93 L HA -0.287 4.051 4.340 -0.004 0.000 0.212 93 L C 2.587 179.514 176.870 0.095 0.000 1.075 93 L CA 2.766 57.662 54.840 0.094 0.000 0.752 93 L CB -1.276 40.822 42.059 0.067 0.000 0.891 93 L HN 0.450 nan 8.230 nan 0.000 0.432 94 D N -2.863 117.589 120.400 0.086 0.000 2.264 94 D HA -0.269 4.369 4.640 -0.004 0.000 0.208 94 D C 1.945 178.288 176.300 0.072 0.000 0.966 94 D CA 1.209 55.248 54.000 0.065 0.000 0.864 94 D CB -0.702 40.130 40.800 0.053 0.000 0.933 94 D HN 0.503 nan 8.370 nan 0.000 0.499 95 Y N 0.051 120.344 120.300 -0.012 0.000 2.176 95 Y HA 0.098 4.645 4.550 -0.004 0.000 0.291 95 Y C 2.572 178.436 175.900 -0.060 0.000 1.122 95 Y CA 1.107 59.182 58.100 -0.042 0.000 1.128 95 Y CB -0.127 38.310 38.460 -0.038 0.000 1.005 95 Y HN 0.080 nan 8.280 nan 0.000 0.509 96 V N 1.265 121.309 119.914 0.217 0.000 3.186 96 V HA -0.235 3.883 4.120 -0.004 0.000 0.270 96 V C 1.458 177.613 176.094 0.103 0.000 1.149 96 V CA 2.143 64.552 62.300 0.183 0.000 1.160 96 V CB -0.879 31.123 31.823 0.297 0.000 0.758 96 V HN 0.532 nan 8.190 nan 0.000 0.516 97 N N -0.876 117.843 118.700 0.032 0.000 2.414 97 N HA -0.107 4.631 4.740 -0.004 0.000 0.177 97 N C 1.870 177.336 175.510 -0.074 0.000 1.062 97 N CA 0.958 54.017 53.050 0.015 0.000 0.890 97 N CB 0.158 38.661 38.487 0.026 0.000 1.070 97 N HN 0.406 nan 8.380 nan 0.000 0.454 98 Q N 0.217 119.915 119.800 -0.170 0.000 2.187 98 Q HA 0.103 4.441 4.340 -0.004 0.000 0.199 98 Q C 1.813 177.617 176.000 -0.326 0.000 0.957 98 Q CA 0.864 56.517 55.803 -0.250 0.000 0.857 98 Q CB -0.888 27.639 28.738 -0.351 0.000 0.929 98 Q HN 0.622 nan 8.270 nan 0.000 0.453 99 L N -0.004 120.953 121.223 -0.443 0.000 2.362 99 L HA -0.016 4.321 4.340 -0.004 0.000 0.219 99 L C 2.701 179.355 176.870 -0.361 0.000 1.134 99 L CA 0.716 55.200 54.840 -0.593 0.000 0.807 99 L CB -0.571 40.814 42.059 -1.124 0.000 0.927 99 L HN 0.451 nan 8.230 nan 0.000 0.447 100 c N 0.325 118.840 118.600 -0.142 0.000 2.432 100 c HA -0.095 4.472 4.570 -0.004 0.000 0.282 100 c C 2.565 176.647 174.090 -0.013 0.000 1.388 100 c CA 1.175 57.517 56.329 0.022 0.000 1.777 100 c CB -1.903 40.645 42.510 0.063 0.000 1.882 100 c HN 0.732 nan 8.230 nan 0.000 0.520 101 N N 0.137 118.793 118.700 -0.073 0.000 2.313 101 N HA 0.200 4.937 4.740 -0.004 0.000 0.207 101 N C 1.105 176.574 175.510 -0.068 0.000 1.141 101 N CA 0.041 53.055 53.050 -0.060 0.000 0.830 101 N CB -0.392 38.052 38.487 -0.071 0.000 1.008 101 N HN 0.669 nan 8.380 nan 0.000 0.481 102 R N -0.290 120.163 120.500 -0.078 0.000 2.548 102 R HA 0.268 4.606 4.340 -0.004 0.000 0.449 102 R C -0.802 175.475 176.300 -0.037 0.000 0.928 102 R CA -0.410 55.645 56.100 -0.074 0.000 1.107 102 R CB 0.356 30.578 30.300 -0.130 0.000 1.557 102 R HN 0.182 nan 8.270 nan 0.000 0.584 103 L N 2.990 124.220 121.223 0.011 0.000 2.456 103 L HA 0.151 4.489 4.340 -0.004 0.000 0.272 103 L C -1.288 175.598 176.870 0.026 0.000 1.189 103 L CA -0.917 53.955 54.840 0.053 0.000 0.846 103 L CB -0.047 42.064 42.059 0.087 0.000 1.111 103 L HN -0.031 nan 8.230 nan 0.000 0.475 104 P HA -0.163 nan 4.420 nan 0.000 0.271 104 P C -0.241 177.069 177.300 0.016 0.000 1.382 104 P CA -0.016 63.094 63.100 0.017 0.000 0.790 104 P CB -0.181 31.524 31.700 0.009 0.000 1.380 105 E N -0.378 119.874 120.200 0.087 0.000 1.848 105 E HA -0.232 4.115 4.350 -0.004 0.000 0.372 105 E C -0.995 175.757 176.600 0.253 0.000 0.564 105 E CA 0.897 57.402 56.400 0.175 0.000 1.368 105 E CB -0.910 28.819 29.700 0.048 0.000 0.394 105 E HN 0.347 nan 8.360 nan 0.000 0.380 106 F N 0.974 120.867 119.950 -0.095 0.000 2.876 106 F HA 0.804 5.326 4.527 -0.009 0.000 0.358 106 F C -0.342 175.421 175.800 -0.062 0.000 1.209 106 F CA -2.037 55.912 58.000 -0.085 0.000 1.051 106 F CB 0.589 39.510 39.000 -0.132 0.000 1.474 106 F HN 0.317 nan 8.300 nan 0.000 0.521 107 I N 0.723 121.237 120.570 -0.093 0.000 2.465 107 I HA 0.312 4.480 4.170 -0.004 0.000 0.291 107 I C -1.063 174.932 176.117 -0.204 0.000 1.014 107 I CA -0.577 60.609 61.300 -0.190 0.000 1.093 107 I CB 2.022 40.008 38.000 -0.023 0.000 1.267 107 I HN 0.550 nan 8.210 nan 0.000 0.431 108 E N 5.638 125.642 120.200 -0.328 0.000 2.035 108 E HA 0.413 4.760 4.350 -0.004 0.000 0.271 108 E C -0.348 176.188 176.600 -0.106 0.000 0.953 108 E CA -0.617 55.673 56.400 -0.182 0.000 0.777 108 E CB 1.433 31.015 29.700 -0.197 0.000 1.104 108 E HN 0.651 nan 8.360 nan 0.000 0.408 109 A N 3.517 126.310 122.820 -0.044 0.000 2.475 109 A HA 0.280 4.598 4.320 -0.004 0.000 0.293 109 A C 1.262 178.774 177.584 -0.120 0.000 1.252 109 A CA 0.498 52.454 52.037 -0.136 0.000 0.920 109 A CB -0.215 18.648 19.000 -0.229 0.000 1.125 109 A HN 0.865 nan 8.150 nan 0.000 0.528 110 T N 1.827 116.297 114.554 -0.140 0.000 2.814 110 T HA 0.353 4.700 4.350 -0.004 0.000 0.254 110 T C 1.395 176.008 174.700 -0.144 0.000 1.037 110 T CA 1.893 63.904 62.100 -0.148 0.000 1.143 110 T CB -0.375 68.403 68.868 -0.150 0.000 0.866 110 T HN 1.023 nan 8.240 nan 0.000 0.431 111 K N 1.389 121.710 120.400 -0.133 0.000 2.168 111 K HA 0.530 4.848 4.320 -0.004 0.000 0.258 111 K C 0.950 177.481 176.600 -0.114 0.000 1.010 111 K CA 0.377 56.599 56.287 -0.109 0.000 0.929 111 K CB 0.533 32.976 32.500 -0.094 0.000 0.998 111 K HN 0.556 nan 8.250 nan 0.000 0.479 112 E N 0.540 120.693 120.200 -0.078 0.000 2.065 112 E HA 0.096 4.444 4.350 -0.004 0.000 0.191 112 E C -1.299 175.283 176.600 -0.030 0.000 0.960 112 E CA 0.265 56.631 56.400 -0.057 0.000 0.824 112 E CB -1.010 28.672 29.700 -0.029 0.000 0.793 112 E HN 0.631 nan 8.360 nan 0.000 0.459 113 P HA -0.112 nan 4.420 nan 0.000 0.019 113 P C -1.013 176.319 177.300 0.053 0.000 0.520 113 P CA 1.660 64.768 63.100 0.013 0.000 1.030 113 P CB -0.813 30.884 31.700 -0.006 0.000 1.886 114 G N 0.464 109.313 108.800 0.082 0.000 2.334 114 G HA2 0.280 4.238 3.960 -0.004 0.000 0.290 114 G HA3 0.280 4.238 3.960 -0.004 0.000 0.290 114 G C 0.194 175.150 174.900 0.093 0.000 1.310 114 G CA -0.589 44.587 45.100 0.125 0.000 1.308 114 G HN 0.262 nan 8.290 nan 0.000 0.612 115 I N 2.542 123.140 120.570 0.046 0.000 2.439 115 I HA 0.126 4.294 4.170 -0.004 0.000 0.251 115 I C 2.601 178.730 176.117 0.020 0.000 1.139 115 I CA 2.967 64.288 61.300 0.035 0.000 1.438 115 I CB -0.160 37.851 38.000 0.018 0.000 1.085 115 I HN 0.617 nan 8.210 nan 0.000 0.427 116 T N -0.589 113.948 114.554 -0.028 0.000 2.674 116 T HA -0.213 4.134 4.350 -0.004 0.000 0.265 116 T C 1.836 176.474 174.700 -0.104 0.000 1.039 116 T CA 2.178 64.211 62.100 -0.110 0.000 1.150 116 T CB -1.119 67.606 68.868 -0.238 0.000 0.864 116 T HN 0.288 nan 8.240 nan 0.000 0.427 117 F N 0.135 120.094 119.950 0.014 0.000 2.365 117 F HA 0.076 4.602 4.527 -0.001 0.000 0.300 117 F C 2.208 177.954 175.800 -0.090 0.000 1.090 117 F CA -0.059 57.914 58.000 -0.045 0.000 1.408 117 F CB -0.039 38.973 39.000 0.021 0.000 1.060 117 F HN 0.146 nan 8.300 nan 0.000 0.534 118 L N 0.206 121.538 121.223 0.182 0.000 2.027 118 L HA -0.143 4.195 4.340 -0.004 0.000 0.206 118 L C 2.458 179.477 176.870 0.248 0.000 1.074 118 L CA 1.579 56.554 54.840 0.225 0.000 0.745 118 L CB -0.686 41.453 42.059 0.133 0.000 0.898 118 L HN 0.114 nan 8.230 nan 0.000 0.433 119 V N -2.764 117.215 119.914 0.108 0.000 3.041 119 V HA 0.265 4.383 4.120 -0.004 0.000 0.260 119 V C 1.338 177.449 176.094 0.028 0.000 1.105 119 V CA 0.219 62.557 62.300 0.063 0.000 1.125 119 V CB -1.767 30.074 31.823 0.030 0.000 0.730 119 V HN 0.298 nan 8.190 nan 0.000 0.479 120 A N 0.674 123.453 122.820 -0.068 0.000 2.520 120 A HA 0.503 4.821 4.320 -0.004 0.000 0.235 120 A C 1.008 178.457 177.584 -0.226 0.000 1.065 120 A CA 0.516 52.371 52.037 -0.303 0.000 0.764 120 A CB -0.038 18.418 19.000 -0.908 0.000 1.002 120 A HN 0.914 nan 8.150 nan 0.000 0.502 121 K N 1.789 122.115 120.400 -0.123 0.000 3.129 121 K HA 0.531 4.849 4.320 -0.004 0.000 0.241 121 K C -0.469 176.202 176.600 0.118 0.000 1.239 121 K CA 0.307 56.622 56.287 0.045 0.000 1.239 121 K CB -0.914 31.642 32.500 0.093 0.000 1.347 121 K HN 1.194 nan 8.250 nan 0.000 0.435 122 F N -3.015 117.010 119.950 0.126 0.000 2.654 122 F HA 0.535 5.058 4.527 -0.006 0.000 0.308 122 F C -0.120 175.662 175.800 -0.030 0.000 1.108 122 F CA -1.407 56.619 58.000 0.043 0.000 0.957 122 F CB 1.324 40.324 39.000 -0.000 0.000 1.309 122 F HN -0.117 nan 8.300 nan 0.000 0.446 123 D N 0.924 121.414 120.400 0.150 0.000 2.197 123 D HA 0.275 4.913 4.640 -0.004 0.000 0.212 123 D C 0.881 177.119 176.300 -0.104 0.000 0.963 123 D CA 1.415 55.419 54.000 0.007 0.000 0.864 123 D CB 0.245 41.080 40.800 0.059 0.000 1.009 123 D HN 0.791 nan 8.370 nan 0.000 0.479 124 G N -0.375 108.288 108.800 -0.229 0.000 3.058 124 G HA2 0.588 4.546 3.960 -0.004 0.000 0.282 124 G HA3 0.588 4.546 3.960 -0.004 0.000 0.282 124 G C -1.369 172.979 174.900 -0.919 0.000 1.248 124 G CA -0.347 44.172 45.100 -0.968 0.000 0.822 124 G HN -0.044 nan 8.290 nan 0.000 0.579 125 I N 0.336 120.188 120.570 -1.197 0.000 2.656 125 I HA 0.411 4.579 4.170 -0.004 0.000 0.292 125 I C -1.250 174.587 176.117 -0.466 0.000 1.144 125 I CA -0.470 60.409 61.300 -0.702 0.000 1.038 125 I CB 1.787 39.459 38.000 -0.547 0.000 1.244 125 I HN 0.439 nan 8.210 nan 0.000 0.420 126 L N 4.744 125.812 121.223 -0.258 0.000 2.366 126 L HA 0.624 4.962 4.340 -0.004 0.000 0.266 126 L C 0.546 177.375 176.870 -0.068 0.000 1.010 126 L CA -0.288 54.459 54.840 -0.154 0.000 0.879 126 L CB 1.075 43.047 42.059 -0.144 0.000 1.228 126 L HN 0.797 nan 8.230 nan 0.000 0.439 127 G N 3.329 112.115 108.800 -0.024 0.000 2.554 127 G HA2 0.251 4.209 3.960 -0.004 0.000 0.238 127 G HA3 0.251 4.209 3.960 -0.004 0.000 0.238 127 G C 0.187 175.117 174.900 0.050 0.000 1.259 127 G CA -0.367 44.755 45.100 0.038 0.000 0.843 127 G HN 0.509 nan 8.290 nan 0.000 0.582 128 L N 2.135 123.412 121.223 0.090 0.000 3.184 128 L HA 0.289 4.627 4.340 -0.004 0.000 0.283 128 L C 1.527 178.580 176.870 0.306 0.000 1.218 128 L CA 0.185 55.089 54.840 0.106 0.000 1.028 128 L CB -0.025 42.009 42.059 -0.042 0.000 1.400 128 L HN 0.682 nan 8.230 nan 0.000 0.591 129 G N -0.980 107.952 108.800 0.219 0.000 2.582 129 G HA2 0.312 4.269 3.960 -0.004 0.000 0.232 129 G HA3 0.312 4.269 3.960 -0.004 0.000 0.232 129 G C -0.531 174.330 174.900 -0.066 0.000 1.458 129 G CA -0.289 44.852 45.100 0.069 0.000 1.062 129 G HN -0.048 nan 8.290 nan 0.000 0.566 130 F N -1.194 118.812 119.950 0.092 0.000 2.403 130 F HA 0.534 5.059 4.527 -0.003 0.000 0.326 130 F C 1.773 177.631 175.800 0.096 0.000 1.081 130 F CA -0.164 58.000 58.000 0.274 0.000 1.041 130 F CB 1.450 40.518 39.000 0.113 0.000 1.234 130 F HN 0.526 nan 8.300 nan 0.000 0.503 131 K N 0.762 121.250 120.400 0.147 0.000 2.281 131 K HA -0.066 4.252 4.320 -0.004 0.000 0.203 131 K C 1.753 178.362 176.600 0.015 0.000 1.046 131 K CA 1.606 57.832 56.287 -0.103 0.000 0.938 131 K CB -1.790 30.513 32.500 -0.328 0.000 0.737 131 K HN 0.808 nan 8.250 nan 0.000 0.458 132 E N 0.858 121.126 120.200 0.113 0.000 2.187 132 E HA -0.091 4.257 4.350 -0.004 0.000 0.199 132 E C 1.702 178.289 176.600 -0.021 0.000 1.004 132 E CA 1.712 58.136 56.400 0.040 0.000 0.813 132 E CB -0.868 28.843 29.700 0.019 0.000 0.736 132 E HN 1.175 nan 8.360 nan 0.000 0.468 133 I N -3.335 117.205 120.570 -0.050 0.000 3.707 133 I HA 0.445 4.613 4.170 -0.004 0.000 0.330 133 I C 0.601 176.684 176.117 -0.056 0.000 1.572 133 I CA -0.453 60.782 61.300 -0.107 0.000 1.104 133 I CB 1.219 39.021 38.000 -0.329 0.000 1.240 133 I HN 0.020 nan 8.210 nan 0.000 0.475 134 S N 1.767 117.449 115.700 -0.030 0.000 2.499 134 S HA 0.701 5.169 4.470 -0.004 0.000 0.279 134 S C 0.279 174.870 174.600 -0.014 0.000 1.219 134 S CA -0.416 57.774 58.200 -0.018 0.000 1.062 134 S CB 1.148 64.323 63.200 -0.041 0.000 0.978 134 S HN 0.394 nan 8.310 nan 0.000 0.489 135 V N 3.891 123.806 119.914 0.000 0.000 2.529 135 V HA 0.487 4.605 4.120 -0.004 0.000 0.292 135 V C 1.569 177.652 176.094 -0.018 0.000 1.028 135 V CA 0.615 62.911 62.300 -0.006 0.000 1.074 135 V CB -0.643 31.178 31.823 -0.003 0.000 0.958 135 V HN 1.480 nan 8.190 nan 0.000 0.481 136 G N 3.289 112.074 108.800 -0.024 0.000 2.212 136 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.266 136 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.266 136 G C 0.698 175.577 174.900 -0.035 0.000 0.978 136 G CA 0.487 45.569 45.100 -0.030 0.000 0.632 136 G HN 1.782 nan 8.290 nan 0.000 0.537 137 K N -2.187 118.190 120.400 -0.038 0.000 3.339 137 K HA -0.148 4.170 4.320 -0.004 0.000 0.299 137 K C 0.869 177.418 176.600 -0.085 0.000 1.270 137 K CA 1.440 57.694 56.287 -0.055 0.000 0.875 137 K CB -2.383 30.091 32.500 -0.043 0.000 1.298 137 K HN 2.087 nan 8.250 nan 0.000 0.485 138 A N 0.775 123.551 122.820 -0.074 0.000 2.567 138 A HA 0.223 4.541 4.320 -0.004 0.000 0.240 138 A C 0.821 178.305 177.584 -0.168 0.000 1.053 138 A CA 0.166 52.152 52.037 -0.085 0.000 0.755 138 A CB 0.336 19.312 19.000 -0.041 0.000 0.978 138 A HN 0.123 nan 8.150 nan 0.000 0.507 139 V N 6.969 126.764 119.914 -0.199 0.000 2.446 139 V HA 0.096 4.214 4.120 -0.004 0.000 0.276 139 V C -1.792 174.140 176.094 -0.269 0.000 1.030 139 V CA -0.776 61.308 62.300 -0.360 0.000 1.033 139 V CB 0.521 32.205 31.823 -0.232 0.000 0.993 139 V HN 0.757 nan 8.190 nan 0.000 0.477 140 P HA -0.060 nan 4.420 nan 0.000 0.267 140 P C 1.025 178.340 177.300 0.024 0.000 1.201 140 P CA 0.225 63.302 63.100 -0.039 0.000 0.775 140 P CB 0.561 32.366 31.700 0.175 0.000 0.854 141 V N 2.941 122.854 119.914 -0.003 0.000 2.594 141 V HA -0.176 3.941 4.120 -0.004 0.000 0.253 141 V C 1.615 177.673 176.094 -0.061 0.000 1.069 141 V CA 1.303 63.557 62.300 -0.077 0.000 1.082 141 V CB -1.479 30.250 31.823 -0.156 0.000 0.680 141 V HN 0.685 nan 8.190 nan 0.000 0.469 142 W N -0.393 120.844 121.300 -0.105 0.000 2.418 142 W HA -0.171 4.486 4.660 -0.005 0.000 0.292 142 W C 2.210 178.716 176.519 -0.022 0.000 1.213 142 W CA 1.382 58.686 57.345 -0.067 0.000 1.283 142 W CB -0.493 28.953 29.460 -0.023 0.000 1.119 142 W HN 0.367 nan 8.180 nan 0.000 0.542 143 Y N 1.752 121.797 120.300 -0.425 0.000 2.114 143 Y HA -0.271 4.277 4.550 -0.004 0.000 0.282 143 Y C 2.732 178.347 175.900 -0.475 0.000 1.165 143 Y CA 2.888 60.670 58.100 -0.531 0.000 1.148 143 Y CB -0.685 37.636 38.460 -0.232 0.000 0.972 143 Y HN -0.107 nan 8.280 nan 0.000 0.504 144 K N -0.527 119.787 120.400 -0.144 0.000 2.001 144 K HA -0.199 4.119 4.320 -0.004 0.000 0.208 144 K C 2.123 178.583 176.600 -0.235 0.000 1.048 144 K CA 1.820 58.011 56.287 -0.159 0.000 0.932 144 K CB -0.406 32.026 32.500 -0.114 0.000 0.715 144 K HN 0.303 nan 8.250 nan 0.000 0.437 145 M N 0.781 120.212 119.600 -0.281 0.000 2.147 145 M HA -0.282 4.196 4.480 -0.004 0.000 0.253 145 M C 2.868 178.985 176.300 -0.306 0.000 1.075 145 M CA 2.454 57.592 55.300 -0.270 0.000 1.085 145 M CB -1.102 31.343 32.600 -0.258 0.000 1.305 145 M HN 0.299 nan 8.290 nan 0.000 0.409 146 I N -0.011 120.238 120.570 -0.536 0.000 2.233 146 I HA -0.094 4.074 4.170 -0.004 0.000 0.243 146 I C 2.490 178.445 176.117 -0.269 0.000 1.093 146 I CA 2.444 63.469 61.300 -0.458 0.000 1.380 146 I CB -2.128 35.427 38.000 -0.743 0.000 1.067 146 I HN 0.494 nan 8.210 nan 0.000 0.413 147 E N -0.087 119.952 120.200 -0.268 0.000 2.265 147 E HA -0.263 4.085 4.350 -0.004 0.000 0.196 147 E C 1.935 178.476 176.600 -0.098 0.000 0.996 147 E CA 1.462 57.776 56.400 -0.144 0.000 0.832 147 E CB -0.727 28.910 29.700 -0.106 0.000 0.756 147 E HN 0.918 nan 8.360 nan 0.000 0.491 148 Q N -2.459 117.274 119.800 -0.112 0.000 2.324 148 Q HA 0.341 4.679 4.340 -0.004 0.000 0.207 148 Q C 1.514 177.476 176.000 -0.064 0.000 0.928 148 Q CA 0.579 56.335 55.803 -0.077 0.000 0.890 148 Q CB 1.053 29.744 28.738 -0.079 0.000 1.001 148 Q HN 0.651 nan 8.270 nan 0.000 0.517 149 G N -0.257 108.497 108.800 -0.076 0.000 2.321 149 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.174 149 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.174 149 G C 0.388 175.266 174.900 -0.037 0.000 1.008 149 G CA -0.278 44.793 45.100 -0.048 0.000 0.739 149 G HN 0.100 nan 8.290 nan 0.000 0.502 150 L N 0.678 121.868 121.223 -0.055 0.000 2.478 150 L HA 0.393 4.730 4.340 -0.004 0.000 0.223 150 L C 1.124 177.999 176.870 0.009 0.000 1.140 150 L CA 0.726 55.547 54.840 -0.032 0.000 0.842 150 L CB 0.048 42.071 42.059 -0.060 0.000 0.953 150 L HN 0.156 nan 8.230 nan 0.000 0.452 151 V N -1.727 118.186 119.914 -0.002 0.000 2.604 151 V HA 0.295 4.413 4.120 -0.004 0.000 0.305 151 V C 0.922 177.061 176.094 0.074 0.000 1.043 151 V CA -0.072 62.272 62.300 0.073 0.000 0.888 151 V CB 2.056 33.911 31.823 0.053 0.000 0.995 151 V HN 0.052 nan 8.190 nan 0.000 0.429 152 S N 2.367 118.137 115.700 0.118 0.000 2.317 152 S HA 0.041 4.509 4.470 -0.004 0.000 0.212 152 S C 0.515 175.189 174.600 0.124 0.000 1.030 152 S CA 0.747 59.007 58.200 0.099 0.000 0.970 152 S CB 0.099 63.357 63.200 0.096 0.000 0.928 152 S HN 0.850 nan 8.310 nan 0.000 0.451 153 D N 1.863 122.367 120.400 0.174 0.000 2.198 153 D HA 0.277 4.915 4.640 -0.004 0.000 0.245 153 D C -2.431 174.074 176.300 0.342 0.000 1.079 153 D CA -1.796 52.323 54.000 0.198 0.000 0.854 153 D CB 1.326 42.223 40.800 0.162 0.000 1.148 153 D HN 0.202 nan 8.370 nan 0.000 0.456 154 P HA 0.023 nan 4.420 nan 0.000 0.231 154 P C -0.437 177.325 177.300 0.769 0.000 1.756 154 P CA 0.043 63.529 63.100 0.643 0.000 0.990 154 P CB 0.191 32.181 31.700 0.483 0.000 1.973 155 V N 3.230 123.503 119.914 0.598 0.000 3.048 155 V HA 0.750 4.867 4.120 -0.004 0.000 0.303 155 V C -2.003 173.984 176.094 -0.180 0.000 1.214 155 V CA -1.210 61.103 62.300 0.022 0.000 0.984 155 V CB 2.239 34.060 31.823 -0.003 0.000 1.054 155 V HN 0.128 nan 8.190 nan 0.000 0.430 156 F N 3.413 123.038 119.950 -0.541 0.000 2.562 156 F HA 0.905 5.432 4.527 -0.001 0.000 0.319 156 F C -0.151 175.449 175.800 -0.333 0.000 1.154 156 F CA -0.395 57.256 58.000 -0.582 0.000 0.931 156 F CB 1.176 39.487 39.000 -1.148 0.000 1.198 156 F HN 0.587 nan 8.300 nan 0.000 0.444 157 S N 1.880 117.518 115.700 -0.104 0.000 2.730 157 S HA 0.811 5.279 4.470 -0.004 0.000 0.284 157 S C -1.277 173.402 174.600 0.132 0.000 1.153 157 S CA -0.603 57.587 58.200 -0.017 0.000 0.995 157 S CB 1.688 64.912 63.200 0.040 0.000 1.058 157 S HN 0.507 nan 8.310 nan 0.000 0.552 158 F N -0.034 119.796 119.950 -0.200 0.000 2.578 158 F HA 0.621 5.146 4.527 -0.003 0.000 0.311 158 F C -1.178 174.580 175.800 -0.070 0.000 1.094 158 F CA -0.839 57.100 58.000 -0.101 0.000 0.923 158 F CB 2.054 41.012 39.000 -0.070 0.000 1.230 158 F HN 0.839 nan 8.300 nan 0.000 0.450 159 W N 6.412 127.696 121.300 -0.026 0.000 2.934 159 W HA 0.718 5.375 4.660 -0.005 0.000 0.333 159 W C -2.646 173.811 176.519 -0.103 0.000 1.035 159 W CA -0.943 56.360 57.345 -0.069 0.000 1.256 159 W CB 0.927 30.143 29.460 -0.406 0.000 1.306 159 W HN 0.253 nan 8.180 nan 0.000 0.430 160 L N 6.670 127.468 121.223 -0.709 0.000 2.341 160 L HA 0.641 4.979 4.340 -0.004 0.000 0.278 160 L C -0.483 175.814 176.870 -0.954 0.000 1.005 160 L CA -0.960 53.439 54.840 -0.736 0.000 0.818 160 L CB 1.575 43.451 42.059 -0.304 0.000 1.259 160 L HN 0.551 nan 8.230 nan 0.000 0.418 161 N N 1.831 119.925 118.700 -1.010 0.000 3.217 161 N HA 0.723 5.461 4.740 -0.004 0.000 0.236 161 N C -1.307 173.928 175.510 -0.458 0.000 1.136 161 N CA -0.456 52.193 53.050 -0.669 0.000 0.997 161 N CB 2.170 40.379 38.487 -0.464 0.000 1.658 161 N HN 0.578 nan 8.380 nan 0.000 0.527 162 R N 0.737 121.014 120.500 -0.372 0.000 2.626 162 R HA 0.538 4.876 4.340 -0.004 0.000 0.274 162 R C -0.539 175.585 176.300 -0.292 0.000 1.031 162 R CA -0.490 55.486 56.100 -0.206 0.000 0.898 162 R CB 0.628 30.847 30.300 -0.135 0.000 1.222 162 R HN 0.771 nan 8.270 nan 0.000 0.455 163 H N 0.091 119.167 119.070 0.009 0.000 2.695 163 H HA 0.603 5.157 4.556 -0.004 0.000 0.267 163 H C 0.886 176.215 175.328 0.002 0.000 0.973 163 H CA 1.362 57.416 56.048 0.010 0.000 1.223 163 H CB 1.685 31.466 29.762 0.032 0.000 1.442 163 H HN 0.880 nan 8.280 nan 0.000 0.478 170 G N -0.920 107.695 108.800 -0.309 0.000 2.344 170 G HA2 0.551 4.509 3.960 -0.004 0.000 0.282 170 G HA3 0.551 4.509 3.960 -0.004 0.000 0.282 170 G C -1.948 172.901 174.900 -0.085 0.000 1.281 170 G CA 0.587 45.321 45.100 -0.610 0.000 0.877 170 G HN 1.027 nan 8.290 nan 0.000 0.494 171 E N -1.105 119.101 120.200 0.011 0.000 2.400 171 E HA 0.511 4.859 4.350 -0.004 0.000 0.285 171 E C -1.538 175.065 176.600 0.005 0.000 1.005 171 E CA -0.717 55.770 56.400 0.144 0.000 0.816 171 E CB 1.942 31.907 29.700 0.442 0.000 1.220 171 E HN 0.547 nan 8.360 nan 0.000 0.426 172 I N 3.998 124.496 120.570 -0.121 0.000 2.648 172 I HA 0.549 4.717 4.170 -0.004 0.000 0.304 172 I C -0.334 175.704 176.117 -0.131 0.000 1.009 172 I CA -1.064 60.016 61.300 -0.366 0.000 1.114 172 I CB 1.734 39.328 38.000 -0.676 0.000 1.293 172 I HN 0.461 nan 8.210 nan 0.000 0.449 173 I N 4.203 124.657 120.570 -0.193 0.000 2.548 173 I HA 0.299 4.467 4.170 -0.004 0.000 0.287 173 I C -1.222 174.847 176.117 -0.079 0.000 1.103 173 I CA -0.335 60.969 61.300 0.006 0.000 1.049 173 I CB 1.845 39.917 38.000 0.121 0.000 1.232 173 I HN 0.285 nan 8.210 nan 0.000 0.429 174 F N 3.005 123.054 119.950 0.166 0.000 2.397 174 F HA 0.566 5.092 4.527 -0.001 0.000 0.331 174 F C 1.353 177.358 175.800 0.343 0.000 1.090 174 F CA -0.134 58.055 58.000 0.316 0.000 1.065 174 F CB 1.669 40.881 39.000 0.352 0.000 1.184 174 F HN 0.682 nan 8.300 nan 0.000 0.499 175 G N 0.987 110.179 108.800 0.653 0.000 2.143 175 G HA2 0.177 4.135 3.960 -0.004 0.000 0.248 175 G HA3 0.177 4.135 3.960 -0.004 0.000 0.248 175 G C 0.207 175.275 174.900 0.279 0.000 0.991 175 G CA 0.092 45.467 45.100 0.459 0.000 0.689 175 G HN 1.563 nan 8.290 nan 0.000 0.522 176 G N -1.207 107.725 108.800 0.219 0.000 2.367 176 G HA2 0.720 4.678 3.960 -0.004 0.000 0.272 176 G HA3 0.720 4.678 3.960 -0.004 0.000 0.272 176 G C -0.752 174.226 174.900 0.129 0.000 1.271 176 G CA 0.197 45.386 45.100 0.149 0.000 0.893 176 G HN 1.844 nan 8.290 nan 0.000 0.485 177 M N -0.678 119.011 119.600 0.148 0.000 2.643 177 M HA 0.728 5.206 4.480 -0.004 0.000 0.276 177 M C -2.663 173.752 176.300 0.192 0.000 1.200 177 M CA -0.771 54.664 55.300 0.226 0.000 0.863 177 M CB 2.515 35.285 32.600 0.284 0.000 1.711 177 M HN 0.530 nan 8.290 nan 0.000 0.492 178 D N 2.710 123.229 120.400 0.198 0.000 2.408 178 D HA 0.520 5.158 4.640 -0.004 0.000 0.243 178 D C -1.989 174.162 176.300 -0.249 0.000 1.075 178 D CA -1.826 52.128 54.000 -0.077 0.000 0.832 178 D CB 2.326 42.920 40.800 -0.344 0.000 1.162 178 D HN 0.419 nan 8.370 nan 0.000 0.515 179 P HA -0.115 nan 4.420 nan 0.000 0.223 179 P C 0.604 177.482 177.300 -0.705 0.000 1.151 179 P CA 0.723 63.324 63.100 -0.831 0.000 0.787 179 P CB 0.407 31.817 31.700 -0.483 0.000 0.788 180 K N -0.887 119.192 120.400 -0.534 0.000 2.360 180 K HA -0.124 4.194 4.320 -0.004 0.000 0.201 180 K C 1.995 178.305 176.600 -0.483 0.000 1.046 180 K CA 1.002 57.003 56.287 -0.477 0.000 0.945 180 K CB -0.496 31.714 32.500 -0.482 0.000 0.750 180 K HN 0.454 nan 8.250 nan 0.000 0.464 181 H N -1.352 117.387 119.070 -0.552 0.000 2.431 181 H HA -0.010 4.544 4.556 -0.004 0.000 0.295 181 H C 0.225 175.343 175.328 -0.350 0.000 1.038 181 H CA 0.269 55.945 56.048 -0.620 0.000 1.360 181 H CB 0.296 29.800 29.762 -0.431 0.000 1.433 181 H HN 0.146 nan 8.280 nan 0.000 0.536 182 Y N -0.994 119.124 120.300 -0.303 0.000 2.596 182 Y HA 0.588 5.136 4.550 -0.004 0.000 0.326 182 Y C -0.681 175.136 175.900 -0.137 0.000 1.167 182 Y CA -1.518 56.435 58.100 -0.245 0.000 1.246 182 Y CB 0.711 38.927 38.460 -0.407 0.000 1.347 182 Y HN -0.333 nan 8.280 nan 0.000 0.515 183 V N 1.884 121.875 119.914 0.129 0.000 2.483 183 V HA 0.695 4.813 4.120 -0.004 0.000 0.297 183 V C 0.420 176.576 176.094 0.104 0.000 1.027 183 V CA -0.040 62.295 62.300 0.057 0.000 0.855 183 V CB 0.486 32.326 31.823 0.030 0.000 0.995 183 V HN 1.419 nan 8.190 nan 0.000 0.424 184 G N 5.701 114.562 108.800 0.102 0.000 2.584 184 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.229 184 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.229 184 G C -0.433 174.554 174.900 0.144 0.000 1.320 184 G CA -0.054 45.103 45.100 0.094 0.000 0.891 184 G HN 0.692 nan 8.290 nan 0.000 0.573 185 E N -0.079 120.169 120.200 0.080 0.000 2.292 185 E HA 0.682 5.030 4.350 -0.004 0.000 0.258 185 E C 0.201 176.779 176.600 -0.037 0.000 1.115 185 E CA -0.513 55.942 56.400 0.091 0.000 0.929 185 E CB 0.544 30.311 29.700 0.113 0.000 1.161 185 E HN 0.507 nan 8.360 nan 0.000 0.453 186 H N -0.313 118.753 119.070 -0.007 0.000 2.492 186 H HA 0.366 4.920 4.556 -0.004 0.000 0.345 186 H C -0.711 174.577 175.328 -0.066 0.000 1.136 186 H CA -0.536 55.422 56.048 -0.150 0.000 1.202 186 H CB 1.684 31.164 29.762 -0.470 0.000 1.524 186 H HN 0.325 nan 8.280 nan 0.000 0.506 187 T N 4.031 118.624 114.554 0.065 0.000 2.749 187 T HA 0.246 4.594 4.350 -0.004 0.000 0.287 187 T C -0.404 174.244 174.700 -0.086 0.000 0.970 187 T CA -0.478 61.709 62.100 0.145 0.000 0.980 187 T CB 0.009 69.105 68.868 0.380 0.000 0.924 187 T HN 0.306 nan 8.240 nan 0.000 0.456 188 Y N 2.244 122.551 120.300 0.012 0.000 2.331 188 Y HA 0.504 5.051 4.550 -0.004 0.000 0.338 188 Y C 0.386 176.253 175.900 -0.055 0.000 0.976 188 Y CA -1.031 57.020 58.100 -0.081 0.000 1.137 188 Y CB 1.283 39.692 38.460 -0.086 0.000 1.172 188 Y HN 0.495 nan 8.280 nan 0.000 0.478 189 V N 2.716 122.635 119.914 0.009 0.000 2.555 189 V HA 0.695 4.813 4.120 -0.004 0.000 0.302 189 V C -2.749 173.387 176.094 0.069 0.000 1.038 189 V CA -2.985 59.334 62.300 0.033 0.000 0.887 189 V CB 1.721 33.522 31.823 -0.037 0.000 0.991 189 V HN 0.519 nan 8.190 nan 0.000 0.434 190 P HA 0.170 nan 4.420 nan 0.000 0.271 190 P C -0.072 177.328 177.300 0.168 0.000 1.216 190 P CA 0.004 63.175 63.100 0.118 0.000 0.776 190 P CB 1.420 33.171 31.700 0.086 0.000 0.881 191 V N 3.786 123.804 119.914 0.173 0.000 2.529 191 V HA -0.047 4.071 4.120 -0.004 0.000 0.292 191 V C 1.951 178.108 176.094 0.104 0.000 1.028 191 V CA 0.903 63.320 62.300 0.195 0.000 1.074 191 V CB -0.118 31.797 31.823 0.154 0.000 0.958 191 V HN 0.672 nan 8.190 nan 0.000 0.481 192 T N 3.317 117.946 114.554 0.124 0.000 2.770 192 T HA -0.033 4.315 4.350 -0.004 0.000 0.263 192 T C 0.706 175.411 174.700 0.009 0.000 1.039 192 T CA 1.098 63.239 62.100 0.068 0.000 1.142 192 T CB -0.008 68.906 68.868 0.077 0.000 0.868 192 T HN 0.565 nan 8.240 nan 0.000 0.435 193 Q N 0.856 120.650 119.800 -0.010 0.000 2.289 193 Q HA 0.393 4.730 4.340 -0.004 0.000 0.270 193 Q C -1.582 174.293 176.000 -0.208 0.000 1.038 193 Q CA -0.488 55.269 55.803 -0.077 0.000 0.812 193 Q CB 2.151 30.877 28.738 -0.019 0.000 1.300 193 Q HN 0.111 nan 8.270 nan 0.000 0.427 194 K N 0.678 120.840 120.400 -0.398 0.000 2.349 194 K HA 0.531 4.849 4.320 -0.004 0.000 0.289 194 K C 0.661 176.928 176.600 -0.556 0.000 1.064 194 K CA 0.720 56.464 56.287 -0.906 0.000 0.947 194 K CB 0.908 32.848 32.500 -0.934 0.000 1.007 194 K HN 0.815 nan 8.250 nan 0.000 0.478 195 G N 2.034 110.569 108.800 -0.442 0.000 4.399 195 G HA2 -0.053 3.905 3.960 -0.004 0.000 0.159 195 G HA3 -0.053 3.905 3.960 -0.004 0.000 0.159 195 G C -0.948 173.921 174.900 -0.053 0.000 1.458 195 G CA -0.359 44.649 45.100 -0.154 0.000 0.942 195 G HN 0.419 nan 8.290 nan 0.000 0.306 196 Y N -0.775 119.639 120.300 0.189 0.000 2.654 196 Y HA 0.646 5.194 4.550 -0.004 0.000 0.327 196 Y C -0.602 175.509 175.900 0.351 0.000 1.122 196 Y CA -1.001 57.267 58.100 0.280 0.000 1.227 196 Y CB 1.060 39.652 38.460 0.220 0.000 1.370 196 Y HN 0.179 nan 8.280 nan 0.000 0.528 197 W N 2.309 123.983 121.300 0.623 0.000 2.072 197 W HA 0.355 5.012 4.660 -0.005 0.000 0.413 197 W C -0.134 176.662 176.519 0.461 0.000 0.865 197 W CA -0.163 57.537 57.345 0.591 0.000 1.579 197 W CB 0.110 29.935 29.460 0.609 0.000 1.720 197 W HN 0.233 nan 8.180 nan 0.000 0.301 198 Q N 3.263 123.359 119.800 0.493 0.000 2.230 198 Q HA 0.559 4.896 4.340 -0.004 0.000 0.253 198 Q C -0.601 175.604 176.000 0.342 0.000 0.919 198 Q CA -0.582 55.398 55.803 0.294 0.000 0.908 198 Q CB 1.203 30.047 28.738 0.176 0.000 1.245 198 Q HN 0.412 nan 8.270 nan 0.000 0.437 199 F N -0.601 119.429 119.950 0.133 0.000 2.869 199 F HA 0.604 5.128 4.527 -0.004 0.000 0.325 199 F C -1.341 174.502 175.800 0.071 0.000 1.184 199 F CA -1.260 56.800 58.000 0.100 0.000 0.951 199 F CB 1.045 40.109 39.000 0.106 0.000 1.421 199 F HN 0.342 nan 8.300 nan 0.000 0.501 200 D N 0.846 121.430 120.400 0.306 0.000 2.228 200 D HA 0.590 5.227 4.640 -0.004 0.000 0.247 200 D C -1.084 175.364 176.300 0.246 0.000 0.995 200 D CA -0.423 53.666 54.000 0.147 0.000 0.903 200 D CB 1.780 42.663 40.800 0.140 0.000 1.205 200 D HN 0.780 nan 8.370 nan 0.000 0.459 201 M N 1.341 121.007 119.600 0.110 0.000 2.575 201 M HA 0.623 5.100 4.480 -0.004 0.000 0.284 201 M C -0.510 175.854 176.300 0.107 0.000 1.253 201 M CA -0.541 54.839 55.300 0.132 0.000 0.861 201 M CB 2.024 34.643 32.600 0.032 0.000 1.733 201 M HN 0.523 nan 8.290 nan 0.000 0.462 202 G N 0.535 109.394 108.800 0.098 0.000 3.075 202 G HA2 0.240 4.198 3.960 -0.004 0.000 0.156 202 G HA3 0.240 4.198 3.960 -0.004 0.000 0.156 202 G C -1.248 173.689 174.900 0.062 0.000 1.403 202 G CA -0.175 44.973 45.100 0.079 0.000 1.033 202 G HN 0.670 nan 8.290 nan 0.000 0.589 203 D N -0.587 119.835 120.400 0.037 0.000 2.350 203 D HA 0.351 4.988 4.640 -0.004 0.000 0.249 203 D C -0.186 176.070 176.300 -0.073 0.000 1.119 203 D CA -0.123 53.883 54.000 0.010 0.000 0.886 203 D CB 1.367 42.174 40.800 0.012 0.000 1.195 203 D HN 0.029 nan 8.370 nan 0.000 0.437 204 V N 5.367 125.204 119.914 -0.128 0.000 2.348 204 V HA 0.218 4.336 4.120 -0.004 0.000 0.270 204 V C -0.097 175.865 176.094 -0.220 0.000 1.037 204 V CA -0.816 61.278 62.300 -0.344 0.000 0.872 204 V CB 0.733 32.240 31.823 -0.526 0.000 1.002 204 V HN 0.451 nan 8.190 nan 0.000 0.464 205 L N 5.547 126.649 121.223 -0.201 0.000 2.360 205 L HA 0.651 4.989 4.340 -0.004 0.000 0.271 205 L C -0.034 176.745 176.870 -0.153 0.000 1.057 205 L CA -0.441 54.326 54.840 -0.122 0.000 0.803 205 L CB 1.486 43.502 42.059 -0.072 0.000 1.207 205 L HN 0.436 nan 8.230 nan 0.000 0.445 206 V N 1.219 121.068 119.914 -0.109 0.000 2.482 206 V HA 0.649 4.767 4.120 -0.004 0.000 0.295 206 V C 0.675 176.741 176.094 -0.047 0.000 1.026 206 V CA 0.500 62.735 62.300 -0.108 0.000 0.856 206 V CB 1.162 32.898 31.823 -0.146 0.000 1.001 206 V HN 1.031 nan 8.190 nan 0.000 0.424 207 G N 4.440 113.232 108.800 -0.014 0.000 2.155 207 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.257 207 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.257 207 G C 1.555 176.455 174.900 0.000 0.000 0.983 207 G CA 1.035 46.141 45.100 0.009 0.000 0.676 207 G HN 2.560 nan 8.290 nan 0.000 0.528 208 G N -1.612 107.181 108.800 -0.011 0.000 2.234 208 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.235 208 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.235 208 G C 0.417 175.305 174.900 -0.021 0.000 0.997 208 G CA 0.944 46.037 45.100 -0.012 0.000 0.623 208 G HN 1.075 nan 8.290 nan 0.000 0.514 209 K N 1.206 121.590 120.400 -0.027 0.000 2.143 209 K HA 0.652 4.970 4.320 -0.004 0.000 0.272 209 K C 0.263 176.844 176.600 -0.031 0.000 1.001 209 K CA -0.304 55.965 56.287 -0.031 0.000 0.915 209 K CB 1.637 34.113 32.500 -0.040 0.000 1.047 209 K HN 0.212 nan 8.250 nan 0.000 0.458 210 S N 0.388 116.076 115.700 -0.020 0.000 2.601 210 S HA 0.126 4.593 4.470 -0.004 0.000 0.271 210 S C 0.885 175.495 174.600 0.017 0.000 1.305 210 S CA -0.309 57.886 58.200 -0.009 0.000 1.022 210 S CB 0.375 63.576 63.200 0.002 0.000 0.940 210 S HN 0.627 nan 8.310 nan 0.000 0.525 211 T N 1.001 115.576 114.554 0.034 0.000 3.069 211 T HA 0.376 4.724 4.350 -0.004 0.000 0.252 211 T C 1.617 176.414 174.700 0.161 0.000 1.053 211 T CA 0.561 62.720 62.100 0.097 0.000 0.964 211 T CB -0.371 68.543 68.868 0.076 0.000 1.005 211 T HN 1.291 nan 8.240 nan 0.000 0.532 212 G N 1.705 110.572 108.800 0.112 0.000 3.781 212 G HA2 -0.487 3.471 3.960 -0.004 0.000 0.224 212 G HA3 -0.487 3.471 3.960 -0.004 0.000 0.224 212 G C 0.704 175.676 174.900 0.120 0.000 1.335 212 G CA 0.709 45.869 45.100 0.100 0.000 1.052 212 G HN 0.509 nan 8.290 nan 0.000 0.598 213 F N 1.276 121.255 119.950 0.048 0.000 2.079 213 F HA -0.295 4.230 4.527 -0.004 0.000 0.296 213 F C 2.783 178.611 175.800 0.047 0.000 1.084 213 F CA 2.871 60.892 58.000 0.035 0.000 1.236 213 F CB -0.284 38.743 39.000 0.045 0.000 0.984 213 F HN 0.375 nan 8.300 nan 0.000 0.488 214 c N -0.735 118.080 118.600 0.359 0.000 2.780 214 c HA 0.357 4.925 4.570 -0.004 0.000 0.267 214 c C 2.845 177.016 174.090 0.135 0.000 1.266 214 c CA 0.118 56.611 56.329 0.274 0.000 1.709 214 c CB -1.364 41.344 42.510 0.329 0.000 1.975 214 c HN 0.626 nan 8.230 nan 0.000 0.582 215 A N 1.497 124.372 122.820 0.092 0.000 1.985 215 A HA -0.169 4.149 4.320 -0.004 0.000 0.223 215 A C 2.272 179.879 177.584 0.038 0.000 1.189 215 A CA 2.413 54.480 52.037 0.050 0.000 0.658 215 A CB -1.114 17.905 19.000 0.032 0.000 0.820 215 A HN 0.580 nan 8.150 nan 0.000 0.464 216 G N -1.948 106.867 108.800 0.025 0.000 2.712 216 G HA2 0.433 4.391 3.960 -0.004 0.000 0.212 216 G HA3 0.433 4.391 3.960 -0.004 0.000 0.212 216 G C 0.711 175.628 174.900 0.029 0.000 1.142 216 G CA 0.788 45.896 45.100 0.013 0.000 0.789 216 G HN 1.742 nan 8.290 nan 0.000 0.535 217 G N -2.003 106.830 108.800 0.055 0.000 2.542 217 G HA2 0.259 4.217 3.960 -0.004 0.000 0.391 217 G HA3 0.259 4.217 3.960 -0.004 0.000 0.391 217 G C -1.221 173.737 174.900 0.097 0.000 1.551 217 G CA -0.459 44.683 45.100 0.069 0.000 0.946 217 G HN 0.446 nan 8.290 nan 0.000 0.662 218 c N 1.418 120.090 118.600 0.121 0.000 2.609 218 c HA 0.902 5.470 4.570 -0.004 0.000 0.313 218 c C 0.796 174.936 174.090 0.084 0.000 1.175 218 c CA 0.326 56.752 56.329 0.162 0.000 1.434 218 c CB 1.134 43.829 42.510 0.309 0.000 2.005 218 c HN 1.684 nan 8.230 nan 0.000 0.471 219 A N 2.416 125.260 122.820 0.040 0.000 2.327 219 A HA 0.852 5.170 4.320 -0.004 0.000 0.283 219 A C -0.018 177.483 177.584 -0.138 0.000 1.127 219 A CA 0.119 52.115 52.037 -0.068 0.000 0.810 219 A CB 0.521 19.490 19.000 -0.051 0.000 1.066 219 A HN 1.478 nan 8.150 nan 0.000 0.492 220 A N 1.487 124.041 122.820 -0.444 0.000 2.479 220 A HA 0.852 5.169 4.320 -0.004 0.000 0.296 220 A C -0.864 176.368 177.584 -0.587 0.000 1.121 220 A CA -0.492 51.213 52.037 -0.554 0.000 0.743 220 A CB 1.094 19.546 19.000 -0.913 0.000 1.323 220 A HN 0.806 nan 8.150 nan 0.000 0.415 221 I N 0.459 120.871 120.570 -0.263 0.000 2.571 221 I HA 0.499 4.667 4.170 -0.004 0.000 0.289 221 I C 0.136 176.352 176.117 0.166 0.000 1.115 221 I CA -0.494 60.821 61.300 0.025 0.000 1.045 221 I CB 2.138 40.139 38.000 0.001 0.000 1.238 221 I HN 0.766 nan 8.210 nan 0.000 0.424 222 A N 4.286 127.347 122.820 0.402 0.000 2.343 222 A HA 0.410 4.728 4.320 -0.004 0.000 0.305 222 A C -0.708 177.082 177.584 0.343 0.000 1.308 222 A CA -0.125 52.133 52.037 0.368 0.000 0.949 222 A CB 0.007 19.241 19.000 0.390 0.000 1.148 222 A HN 0.596 nan 8.150 nan 0.000 0.545 223 D N 2.457 122.978 120.400 0.202 0.000 2.461 223 D HA 0.270 4.907 4.640 -0.004 0.000 0.240 223 D C 1.302 177.642 176.300 0.066 0.000 1.094 223 D CA 0.233 54.324 54.000 0.152 0.000 0.868 223 D CB 1.205 42.084 40.800 0.132 0.000 1.062 223 D HN 0.392 nan 8.370 nan 0.000 0.530 224 S N 1.501 117.187 115.700 -0.024 0.000 2.447 224 S HA -0.049 4.419 4.470 -0.004 0.000 0.233 224 S C 1.902 176.504 174.600 0.004 0.000 1.006 224 S CA 0.564 58.723 58.200 -0.069 0.000 0.957 224 S CB -0.109 62.949 63.200 -0.237 0.000 0.773 224 S HN 0.424 nan 8.310 nan 0.000 0.507 225 G N 0.535 109.346 108.800 0.018 0.000 2.990 225 G HA2 0.297 4.255 3.960 -0.004 0.000 0.206 225 G HA3 0.297 4.255 3.960 -0.004 0.000 0.206 225 G C 0.208 175.118 174.900 0.017 0.000 1.169 225 G CA 0.645 45.752 45.100 0.012 0.000 0.819 225 G HN 0.586 nan 8.290 nan 0.000 0.517 226 T N -2.224 112.346 114.554 0.025 0.000 2.894 226 T HA 0.463 4.810 4.350 -0.004 0.000 0.309 226 T C 1.076 175.789 174.700 0.021 0.000 1.208 226 T CA 0.085 62.201 62.100 0.026 0.000 1.016 226 T CB 1.550 70.441 68.868 0.038 0.000 1.192 226 T HN -0.050 nan 8.240 nan 0.000 0.491 227 S N 2.093 117.803 115.700 0.016 0.000 2.370 227 S HA 0.247 4.714 4.470 -0.004 0.000 0.214 227 S C 0.661 175.263 174.600 0.003 0.000 1.033 227 S CA -0.140 58.064 58.200 0.007 0.000 0.941 227 S CB -0.437 62.765 63.200 0.003 0.000 0.886 227 S HN 0.556 nan 8.310 nan 0.000 0.521 228 L N 2.258 123.485 121.223 0.007 0.000 2.536 228 L HA 0.051 4.388 4.340 -0.004 0.000 0.294 228 L C -0.138 176.745 176.870 0.021 0.000 1.257 228 L CA 0.763 55.604 54.840 0.002 0.000 0.850 228 L CB -0.323 41.753 42.059 0.028 0.000 1.105 228 L HN 0.297 nan 8.230 nan 0.000 0.517 229 L N 3.212 124.445 121.223 0.016 0.000 2.272 229 L HA 0.589 4.927 4.340 -0.004 0.000 0.289 229 L C 0.030 177.112 176.870 0.354 0.000 1.032 229 L CA -0.539 54.403 54.840 0.169 0.000 0.810 229 L CB 1.146 43.262 42.059 0.096 0.000 1.205 229 L HN 0.721 nan 8.230 nan 0.000 0.422 230 A N 2.895 125.885 122.820 0.283 0.000 2.273 230 A HA 0.864 5.182 4.320 -0.004 0.000 0.315 230 A C 0.055 177.458 177.584 -0.303 0.000 1.256 230 A CA -0.201 51.864 52.037 0.048 0.000 0.851 230 A CB 1.312 20.299 19.000 -0.021 0.000 1.172 230 A HN 0.821 nan 8.150 nan 0.000 0.508 231 G N 1.351 109.652 108.800 -0.831 0.000 2.721 231 G HA2 0.671 4.629 3.960 -0.004 0.000 0.296 231 G HA3 0.671 4.629 3.960 -0.004 0.000 0.296 231 G C -3.362 170.871 174.900 -1.111 0.000 1.383 231 G CA -1.560 42.468 45.100 -1.786 0.000 0.788 231 G HN 0.366 nan 8.290 nan 0.000 0.500 232 P HA 0.024 nan 4.420 nan 0.000 0.257 232 P C 1.035 177.987 177.300 -0.579 0.000 1.153 232 P CA 0.644 63.185 63.100 -0.933 0.000 0.762 232 P CB 0.577 31.410 31.700 -1.446 0.000 0.743 233 T N 2.885 117.203 114.554 -0.393 0.000 2.759 233 T HA -0.210 4.138 4.350 -0.004 0.000 0.269 233 T C 1.769 176.446 174.700 -0.039 0.000 1.042 233 T CA 1.870 63.868 62.100 -0.170 0.000 1.140 233 T CB -0.378 68.428 68.868 -0.103 0.000 0.864 233 T HN 0.452 nan 8.240 nan 0.000 0.455 234 A N 0.650 123.424 122.820 -0.076 0.000 2.019 234 A HA 0.038 4.355 4.320 -0.004 0.000 0.219 234 A C 2.190 179.968 177.584 0.323 0.000 1.164 234 A CA 1.006 53.166 52.037 0.204 0.000 0.644 234 A CB -0.576 18.527 19.000 0.172 0.000 0.805 234 A HN 0.562 nan 8.150 nan 0.000 0.449 235 I N -0.406 120.176 120.570 0.020 0.000 2.494 235 I HA -0.098 4.070 4.170 -0.004 0.000 0.250 235 I C 1.936 178.044 176.117 -0.015 0.000 1.112 235 I CA 0.412 61.742 61.300 0.050 0.000 1.438 235 I CB -0.190 37.834 38.000 0.040 0.000 1.111 235 I HN 0.182 nan 8.210 nan 0.000 0.431 236 I N 1.026 121.555 120.570 -0.069 0.000 2.361 236 I HA -0.231 3.936 4.170 -0.004 0.000 0.251 236 I C 2.521 178.595 176.117 -0.073 0.000 1.133 236 I CA 1.657 62.902 61.300 -0.091 0.000 1.413 236 I CB -1.591 36.375 38.000 -0.057 0.000 1.073 236 I HN 0.264 nan 8.210 nan 0.000 0.424 237 T N 0.848 115.396 114.554 -0.010 0.000 2.684 237 T HA -0.161 4.186 4.350 -0.004 0.000 0.267 237 T C 1.792 176.378 174.700 -0.191 0.000 1.036 237 T CA 1.236 63.300 62.100 -0.060 0.000 1.148 237 T CB -0.144 68.772 68.868 0.080 0.000 0.863 237 T HN 0.353 nan 8.240 nan 0.000 0.436 238 E N 0.903 121.007 120.200 -0.160 0.000 2.023 238 E HA -0.103 4.245 4.350 -0.004 0.000 0.196 238 E C 2.323 178.834 176.600 -0.149 0.000 1.003 238 E CA 1.073 57.372 56.400 -0.168 0.000 0.809 238 E CB -0.531 29.129 29.700 -0.066 0.000 0.755 238 E HN 0.485 nan 8.360 nan 0.000 0.449 239 I N 1.854 122.320 120.570 -0.173 0.000 2.194 239 I HA -0.307 3.860 4.170 -0.004 0.000 0.246 239 I C 2.031 178.068 176.117 -0.133 0.000 1.093 239 I CA 1.057 62.225 61.300 -0.221 0.000 1.355 239 I CB -0.336 37.401 38.000 -0.438 0.000 1.046 239 I HN 0.046 nan 8.210 nan 0.000 0.413 240 N N 0.246 118.879 118.700 -0.111 0.000 2.223 240 N HA -0.209 4.528 4.740 -0.004 0.000 0.185 240 N C 1.749 177.209 175.510 -0.084 0.000 1.016 240 N CA 1.083 54.093 53.050 -0.066 0.000 0.863 240 N CB -0.218 38.234 38.487 -0.058 0.000 0.983 240 N HN 0.389 nan 8.380 nan 0.000 0.429 241 E N 1.323 121.441 120.200 -0.136 0.000 2.016 241 E HA -0.028 4.319 4.350 -0.004 0.000 0.190 241 E C 1.492 178.040 176.600 -0.087 0.000 0.985 241 E CA 1.478 57.782 56.400 -0.160 0.000 0.802 241 E CB -0.021 29.512 29.700 -0.278 0.000 0.762 241 E HN 0.207 nan 8.360 nan 0.000 0.448 242 K N -0.377 119.991 120.400 -0.054 0.000 2.103 242 K HA -0.021 4.297 4.320 -0.004 0.000 0.204 242 K C 2.189 178.803 176.600 0.023 0.000 1.052 242 K CA 1.125 57.410 56.287 -0.004 0.000 0.945 242 K CB -0.131 32.371 32.500 0.005 0.000 0.722 242 K HN 0.110 nan 8.250 nan 0.000 0.443 243 I N -0.111 120.475 120.570 0.026 0.000 2.252 243 I HA -0.104 4.064 4.170 -0.004 0.000 0.245 243 I C 1.229 177.397 176.117 0.084 0.000 1.102 243 I CA 1.642 63.003 61.300 0.102 0.000 1.385 243 I CB -0.026 38.057 38.000 0.138 0.000 1.064 243 I HN 0.470 nan 8.210 nan 0.000 0.414 244 G N -0.139 108.685 108.800 0.040 0.000 2.151 244 G HA2 -0.012 3.946 3.960 -0.004 0.000 0.156 244 G HA3 -0.012 3.946 3.960 -0.004 0.000 0.156 244 G C 0.220 175.140 174.900 0.032 0.000 1.017 244 G CA -0.203 44.914 45.100 0.028 0.000 0.686 244 G HN 0.650 nan 8.290 nan 0.000 0.503 245 A N 0.201 123.042 122.820 0.035 0.000 2.249 245 A HA 0.937 5.255 4.320 -0.004 0.000 0.314 245 A C 0.802 178.393 177.584 0.013 0.000 1.290 245 A CA 0.652 52.713 52.037 0.041 0.000 0.893 245 A CB 0.740 19.783 19.000 0.072 0.000 1.165 245 A HN 2.078 nan 8.150 nan 0.000 0.530 246 A N 2.284 125.110 122.820 0.010 0.000 2.498 246 A HA 0.560 4.878 4.320 -0.004 0.000 0.239 246 A C 0.757 178.342 177.584 0.001 0.000 1.068 246 A CA 0.576 52.611 52.037 -0.003 0.000 0.766 246 A CB 0.055 19.055 19.000 -0.000 0.000 1.003 246 A HN 1.666 nan 8.150 nan 0.000 0.497 247 G N -0.811 107.984 108.800 -0.009 0.000 2.533 247 G HA2 0.829 4.787 3.960 -0.004 0.000 0.304 247 G HA3 0.829 4.787 3.960 -0.004 0.000 0.304 247 G C -0.522 174.377 174.900 -0.001 0.000 1.263 247 G CA 0.245 45.344 45.100 -0.002 0.000 0.964 247 G HN 1.627 nan 8.290 nan 0.000 0.479 248 S N 0.321 116.031 115.700 0.017 0.000 2.537 248 S HA 0.787 5.255 4.470 -0.004 0.000 0.270 248 S C -2.336 172.272 174.600 0.013 0.000 1.142 248 S CA -1.354 56.855 58.200 0.015 0.000 0.870 248 S CB 1.747 64.958 63.200 0.018 0.000 1.112 248 S HN 0.341 nan 8.310 nan 0.000 0.466 249 P HA -0.194 nan 4.420 nan 0.000 0.015 249 P C 0.718 178.020 177.300 0.004 0.000 0.657 249 P CA 2.595 65.700 63.100 0.008 0.000 1.034 249 P CB -1.585 30.119 31.700 0.008 0.000 1.908 250 M N -4.494 115.109 119.600 0.004 0.000 2.732 250 M HA 0.045 4.522 4.480 -0.004 0.000 0.207 250 M C 0.610 176.905 176.300 -0.009 0.000 0.513 250 M CA 2.240 57.538 55.300 -0.004 0.000 0.652 250 M CB -2.360 30.234 32.600 -0.009 0.000 2.410 250 M HN 1.023 nan 8.290 nan 0.000 0.660 251 G N -2.613 106.188 108.800 0.001 0.000 2.681 251 G HA2 0.722 4.679 3.960 -0.004 0.000 0.232 251 G HA3 0.722 4.679 3.960 -0.004 0.000 0.232 251 G C -0.539 174.374 174.900 0.022 0.000 3.566 251 G CA 1.498 46.601 45.100 0.006 0.000 0.726 251 G HN 3.256 nan 8.290 nan 0.000 0.465 252 E N -1.978 118.243 120.200 0.035 0.000 2.369 252 E HA 1.068 5.415 4.350 -0.004 0.000 0.279 252 E C -0.434 176.197 176.600 0.050 0.000 1.179 252 E CA 0.391 56.818 56.400 0.045 0.000 0.919 252 E CB 0.163 29.882 29.700 0.032 0.000 1.253 252 E HN 2.508 nan 8.360 nan 0.000 0.421 253 S N -1.149 114.586 115.700 0.059 0.000 2.639 253 S HA 0.826 5.294 4.470 -0.004 0.000 0.319 253 S C -0.230 174.409 174.600 0.065 0.000 0.991 253 S CA 0.222 58.457 58.200 0.059 0.000 0.858 253 S CB -0.024 63.216 63.200 0.066 0.000 1.068 253 S HN 2.173 nan 8.310 nan 0.000 0.458 254 A N 1.662 124.511 122.820 0.050 0.000 2.316 254 A HA 0.922 5.240 4.320 -0.004 0.000 0.284 254 A C 0.003 177.619 177.584 0.052 0.000 1.115 254 A CA -0.663 51.403 52.037 0.048 0.000 0.812 254 A CB 0.968 19.988 19.000 0.034 0.000 1.064 254 A HN 1.805 nan 8.150 nan 0.000 0.489 255 V N 1.461 121.409 119.914 0.056 0.000 2.876 255 V HA 0.325 4.443 4.120 -0.004 0.000 0.312 255 V C -1.018 175.100 176.094 0.042 0.000 1.085 255 V CA -0.625 61.710 62.300 0.058 0.000 0.945 255 V CB 2.197 34.074 31.823 0.088 0.000 1.017 255 V HN 1.064 nan 8.190 nan 0.000 0.428 256 D N 3.558 123.979 120.400 0.035 0.000 2.358 256 D HA 0.158 4.796 4.640 -0.004 0.000 0.258 256 D C 0.067 176.379 176.300 0.021 0.000 1.223 256 D CA 0.059 54.074 54.000 0.025 0.000 0.886 256 D CB 0.458 41.270 40.800 0.020 0.000 1.120 256 D HN 0.611 nan 8.370 nan 0.000 0.482 257 c N 3.322 121.931 118.600 0.016 0.000 2.657 257 c HA 0.529 5.097 4.570 -0.004 0.000 0.420 257 c C 1.867 175.961 174.090 0.007 0.000 1.323 257 c CA 0.607 56.941 56.329 0.009 0.000 1.894 257 c CB -0.160 42.354 42.510 0.007 0.000 2.681 257 c HN 0.940 nan 8.230 nan 0.000 0.613 258 G N 1.379 110.180 108.800 0.002 0.000 2.225 258 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.254 258 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.254 258 G C 0.969 175.873 174.900 0.007 0.000 0.988 258 G CA 0.665 45.767 45.100 0.003 0.000 0.625 258 G HN 1.144 nan 8.290 nan 0.000 0.527 259 S N -0.272 115.435 115.700 0.011 0.000 2.548 259 S HA 0.577 5.044 4.470 -0.004 0.000 0.215 259 S C 1.980 176.592 174.600 0.019 0.000 0.976 259 S CA 1.355 59.566 58.200 0.018 0.000 0.908 259 S CB -0.077 63.138 63.200 0.026 0.000 0.781 259 S HN 0.387 nan 8.310 nan 0.000 0.519 260 L N 1.574 122.801 121.223 0.006 0.000 2.187 260 L HA -0.012 4.326 4.340 -0.004 0.000 0.213 260 L C 2.546 179.414 176.870 -0.004 0.000 1.100 260 L CA 1.425 56.258 54.840 -0.011 0.000 0.765 260 L CB -1.092 40.942 42.059 -0.042 0.000 0.904 260 L HN 0.415 nan 8.230 nan 0.000 0.437 261 G N -1.444 107.357 108.800 0.003 0.000 2.471 261 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.219 261 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.219 261 G C 1.314 176.225 174.900 0.018 0.000 1.125 261 G CA 0.888 45.992 45.100 0.007 0.000 0.775 261 G HN 0.524 nan 8.290 nan 0.000 0.548 262 S N -0.091 115.624 115.700 0.025 0.000 2.568 262 S HA 0.457 4.925 4.470 -0.004 0.000 0.232 262 S C 0.631 175.261 174.600 0.050 0.000 0.975 262 S CA -0.424 57.795 58.200 0.033 0.000 0.949 262 S CB 0.051 63.268 63.200 0.027 0.000 0.829 262 S HN 0.254 nan 8.310 nan 0.000 0.479 263 M N 2.561 122.200 119.600 0.065 0.000 2.528 263 M HA 0.546 5.024 4.480 -0.004 0.000 0.318 263 M C -2.667 173.710 176.300 0.129 0.000 1.195 263 M CA -2.011 53.357 55.300 0.114 0.000 1.000 263 M CB 0.793 33.488 32.600 0.159 0.000 1.615 263 M HN -0.089 nan 8.290 nan 0.000 0.469 264 P HA 0.396 nan 4.420 nan 0.000 0.286 264 P C -1.553 175.895 177.300 0.248 0.000 1.292 264 P CA -0.523 62.667 63.100 0.151 0.000 0.842 264 P CB 0.805 32.560 31.700 0.092 0.000 1.207 265 D N 0.262 120.775 120.400 0.189 0.000 2.225 265 D HA 0.353 4.991 4.640 -0.004 0.000 0.248 265 D C -0.036 176.356 176.300 0.153 0.000 1.096 265 D CA 0.008 54.153 54.000 0.241 0.000 0.863 265 D CB 0.233 41.133 40.800 0.167 0.000 1.156 265 D HN 0.277 nan 8.370 nan 0.000 0.450 266 I N -0.666 120.001 120.570 0.160 0.000 2.359 266 I HA 0.423 4.591 4.170 -0.004 0.000 0.294 266 I C -0.488 175.654 176.117 0.042 0.000 0.987 266 I CA -0.191 61.094 61.300 -0.025 0.000 1.225 266 I CB 1.160 39.023 38.000 -0.228 0.000 1.366 266 I HN 0.145 nan 8.210 nan 0.000 0.466 267 E N 5.637 125.785 120.200 -0.087 0.000 2.199 267 E HA 0.501 4.848 4.350 -0.004 0.000 0.269 267 E C -1.487 174.971 176.600 -0.236 0.000 0.899 267 E CA -0.567 55.825 56.400 -0.014 0.000 0.772 267 E CB 1.783 31.493 29.700 0.018 0.000 1.155 267 E HN 0.532 nan 8.360 nan 0.000 0.408 268 F N 0.499 120.446 119.950 -0.006 0.000 2.483 268 F HA 0.393 4.918 4.527 -0.003 0.000 0.329 268 F C 0.487 176.286 175.800 -0.002 0.000 1.064 268 F CA -0.419 57.505 58.000 -0.127 0.000 0.986 268 F CB 2.050 40.869 39.000 -0.302 0.000 1.218 268 F HN 0.172 nan 8.300 nan 0.000 0.484 269 T N 3.637 118.271 114.554 0.134 0.000 2.815 269 T HA 0.629 4.976 4.350 -0.004 0.000 0.289 269 T C -0.652 174.147 174.700 0.165 0.000 1.000 269 T CA -0.334 61.857 62.100 0.152 0.000 0.958 269 T CB 0.478 69.392 68.868 0.078 0.000 0.944 269 T HN 0.267 nan 8.240 nan 0.000 0.442 270 I N 2.123 122.843 120.570 0.250 0.000 2.439 270 I HA 0.483 4.651 4.170 -0.004 0.000 0.285 270 I C 0.979 177.229 176.117 0.221 0.000 1.021 270 I CA -0.526 60.858 61.300 0.141 0.000 1.091 270 I CB 1.694 39.549 38.000 -0.241 0.000 1.242 270 I HN 0.859 nan 8.210 nan 0.000 0.439 271 G N 4.192 113.087 108.800 0.158 0.000 2.283 271 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.280 271 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.280 271 G C 0.997 175.980 174.900 0.138 0.000 1.029 271 G CA 0.651 45.837 45.100 0.144 0.000 0.840 271 G HN 1.541 nan 8.290 nan 0.000 0.505 272 G N -1.294 107.580 108.800 0.123 0.000 2.258 272 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.233 272 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.233 272 G C 0.416 175.355 174.900 0.065 0.000 1.006 272 G CA 1.207 46.358 45.100 0.084 0.000 0.620 272 G HN 1.321 nan 8.290 nan 0.000 0.511 273 K N 0.609 121.066 120.400 0.095 0.000 2.118 273 K HA 0.643 4.960 4.320 -0.004 0.000 0.254 273 K C -0.555 176.043 176.600 -0.004 0.000 0.961 273 K CA -0.791 55.468 56.287 -0.046 0.000 0.876 273 K CB 0.521 32.861 32.500 -0.267 0.000 1.077 273 K HN -0.053 nan 8.250 nan 0.000 0.440 274 K N 3.040 123.380 120.400 -0.100 0.000 2.266 274 K HA 0.239 4.557 4.320 -0.004 0.000 0.274 274 K C -1.198 175.347 176.600 -0.092 0.000 1.090 274 K CA -0.119 56.164 56.287 -0.007 0.000 0.925 274 K CB 0.229 32.723 32.500 -0.010 0.000 1.225 274 K HN 0.317 nan 8.250 nan 0.000 0.458 275 F N 2.134 122.068 119.950 -0.027 0.000 2.404 275 F HA 0.317 4.842 4.527 -0.004 0.000 0.359 275 F C 0.926 176.768 175.800 0.069 0.000 1.134 275 F CA -0.708 57.195 58.000 -0.161 0.000 1.160 275 F CB 0.537 39.291 39.000 -0.410 0.000 1.186 275 F HN 0.436 nan 8.300 nan 0.000 0.526 276 A N 5.607 128.582 122.820 0.259 0.000 2.331 276 A HA 0.748 5.066 4.320 -0.004 0.000 0.283 276 A C -0.627 177.199 177.584 0.404 0.000 1.142 276 A CA -0.524 51.699 52.037 0.309 0.000 0.812 276 A CB 0.458 19.573 19.000 0.193 0.000 1.074 276 A HN 0.777 nan 8.150 nan 0.000 0.497 277 L N 2.563 124.032 121.223 0.409 0.000 2.346 277 L HA 0.476 4.813 4.340 -0.004 0.000 0.276 277 L C 0.088 177.224 176.870 0.444 0.000 1.006 277 L CA -0.680 54.417 54.840 0.429 0.000 0.817 277 L CB 2.045 44.452 42.059 0.581 0.000 1.272 277 L HN 0.885 nan 8.230 nan 0.000 0.421 278 K N 1.794 122.343 120.400 0.249 0.000 2.211 278 K HA 0.578 4.895 4.320 -0.004 0.000 0.237 278 K C -2.344 174.072 176.600 -0.307 0.000 1.002 278 K CA -1.853 54.501 56.287 0.112 0.000 0.885 278 K CB 0.991 33.516 32.500 0.041 0.000 1.136 278 K HN 0.022 nan 8.250 nan 0.000 0.448 279 P HA -0.270 nan 4.420 nan 0.000 0.218 279 P C 0.644 177.635 177.300 -0.516 0.000 1.165 279 P CA 1.690 64.404 63.100 -0.643 0.000 0.922 279 P CB 0.105 31.677 31.700 -0.213 0.000 0.794 280 E N -0.586 119.458 120.200 -0.259 0.000 2.130 280 E HA -0.207 4.140 4.350 -0.004 0.000 0.196 280 E C 1.903 178.399 176.600 -0.173 0.000 0.998 280 E CA 1.388 57.687 56.400 -0.168 0.000 0.806 280 E CB -0.661 28.980 29.700 -0.098 0.000 0.738 280 E HN 0.505 nan 8.360 nan 0.000 0.459 281 E N -0.786 119.303 120.200 -0.185 0.000 2.170 281 E HA -0.113 4.235 4.350 -0.004 0.000 0.191 281 E C 1.307 177.877 176.600 -0.050 0.000 0.981 281 E CA 0.926 57.264 56.400 -0.102 0.000 0.830 281 E CB -0.075 29.603 29.700 -0.036 0.000 0.775 281 E HN 0.542 nan 8.360 nan 0.000 0.470 282 Y N -0.623 119.691 120.300 0.024 0.000 2.467 282 Y HA 0.364 4.912 4.550 -0.004 0.000 0.250 282 Y C 0.267 176.162 175.900 -0.008 0.000 1.155 282 Y CA -0.684 57.403 58.100 -0.021 0.000 1.249 282 Y CB 0.397 38.875 38.460 0.029 0.000 1.146 282 Y HN -0.232 nan 8.280 nan 0.000 0.524 283 I N 3.404 123.918 120.570 -0.094 0.000 2.354 283 I HA 0.330 4.498 4.170 -0.004 0.000 0.292 283 I C -0.354 175.755 176.117 -0.014 0.000 0.989 283 I CA -1.265 60.036 61.300 0.001 0.000 1.188 283 I CB 1.687 39.648 38.000 -0.065 0.000 1.342 283 I HN 0.121 nan 8.210 nan 0.000 0.457 284 L N 5.186 126.420 121.223 0.018 0.000 2.334 284 L HA 0.641 4.979 4.340 -0.004 0.000 0.275 284 L C 0.464 177.338 176.870 0.007 0.000 1.036 284 L CA -0.778 54.065 54.840 0.004 0.000 0.807 284 L CB 1.096 43.162 42.059 0.011 0.000 1.231 284 L HN 0.663 nan 8.230 nan 0.000 0.438 285 K N 1.823 122.222 120.400 -0.001 0.000 2.345 285 K HA 0.708 5.025 4.320 -0.004 0.000 0.255 285 K C -0.835 175.768 176.600 0.006 0.000 0.934 285 K CA -0.611 55.678 56.287 0.003 0.000 0.801 285 K CB 1.938 34.436 32.500 -0.003 0.000 1.137 285 K HN 0.544 nan 8.250 nan 0.000 0.424 286 V N -0.510 119.411 119.914 0.010 0.000 2.495 286 V HA 0.934 5.052 4.120 -0.004 0.000 0.298 286 V C 0.499 176.599 176.094 0.011 0.000 1.031 286 V CA 0.542 62.849 62.300 0.012 0.000 0.871 286 V CB 0.326 32.159 31.823 0.017 0.000 0.988 286 V HN 2.455 nan 8.190 nan 0.000 0.432 287 G N 2.730 111.537 108.800 0.011 0.000 2.693 287 G HA2 0.438 4.396 3.960 -0.004 0.000 0.226 287 G HA3 0.438 4.396 3.960 -0.004 0.000 0.226 287 G C -0.245 174.659 174.900 0.008 0.000 1.354 287 G CA 0.721 45.827 45.100 0.010 0.000 0.873 287 G HN 2.509 nan 8.290 nan 0.000 0.562 288 E N -2.441 117.763 120.200 0.008 0.000 2.449 288 E HA 0.925 5.272 4.350 -0.004 0.000 0.278 288 E C 1.541 178.145 176.600 0.006 0.000 1.059 288 E CA 0.916 57.320 56.400 0.006 0.000 0.854 288 E CB 0.520 30.224 29.700 0.006 0.000 1.465 288 E HN 2.822 nan 8.360 nan 0.000 0.462 289 G N -0.257 108.546 108.800 0.006 0.000 2.565 289 G HA2 0.086 4.044 3.960 -0.004 0.000 0.295 289 G HA3 0.086 4.044 3.960 -0.004 0.000 0.295 289 G C 1.560 176.463 174.900 0.006 0.000 1.165 289 G CA 2.452 47.555 45.100 0.006 0.000 0.977 289 G HN 2.100 nan 8.290 nan 0.000 0.546 290 A N 0.009 122.833 122.820 0.006 0.000 2.218 290 A HA 0.662 4.980 4.320 -0.004 0.000 0.209 290 A C 2.319 179.908 177.584 0.007 0.000 1.168 290 A CA 1.723 53.764 52.037 0.007 0.000 0.804 290 A CB -0.294 18.710 19.000 0.006 0.000 0.834 290 A HN 2.144 nan 8.150 nan 0.000 0.482 291 A N -0.581 122.243 122.820 0.008 0.000 2.345 291 A HA 0.630 4.948 4.320 -0.004 0.000 0.225 291 A C 1.087 178.677 177.584 0.009 0.000 1.243 291 A CA 0.485 52.527 52.037 0.009 0.000 0.875 291 A CB -0.549 18.456 19.000 0.009 0.000 0.929 291 A HN 0.767 nan 8.150 nan 0.000 0.502 292 A N 0.070 122.895 122.820 0.008 0.000 2.396 292 A HA 0.561 4.879 4.320 -0.004 0.000 0.279 292 A C 0.328 177.919 177.584 0.011 0.000 1.165 292 A CA 0.517 52.559 52.037 0.008 0.000 0.824 292 A CB -0.315 18.688 19.000 0.006 0.000 1.100 292 A HN 0.902 nan 8.150 nan 0.000 0.516 293 Q N 1.444 121.252 119.800 0.013 0.000 2.333 293 Q HA 0.526 4.864 4.340 -0.004 0.000 0.265 293 Q C -0.660 175.351 176.000 0.019 0.000 0.989 293 Q CA -0.577 55.235 55.803 0.016 0.000 0.842 293 Q CB 1.067 29.815 28.738 0.018 0.000 1.262 293 Q HN 0.967 nan 8.270 nan 0.000 0.451 294 c N 3.443 122.056 118.600 0.021 0.000 2.350 294 c HA 0.860 5.427 4.570 -0.004 0.000 0.348 294 c C 0.477 174.592 174.090 0.041 0.000 1.260 294 c CA -0.539 55.805 56.329 0.026 0.000 1.966 294 c CB -0.789 41.734 42.510 0.022 0.000 2.380 294 c HN 0.923 nan 8.230 nan 0.000 0.535 295 I N -0.179 120.422 120.570 0.051 0.000 2.892 295 I HA 0.799 4.966 4.170 -0.004 0.000 0.306 295 I C 0.275 176.459 176.117 0.110 0.000 1.078 295 I CA -0.581 60.762 61.300 0.072 0.000 1.032 295 I CB 1.403 39.438 38.000 0.059 0.000 1.229 295 I HN 0.615 nan 8.210 nan 0.000 0.435 296 S N 1.573 117.362 115.700 0.149 0.000 2.579 296 S HA 0.487 4.955 4.470 -0.004 0.000 0.275 296 S C 0.960 175.670 174.600 0.183 0.000 1.345 296 S CA -0.041 58.305 58.200 0.244 0.000 1.031 296 S CB 0.357 63.727 63.200 0.284 0.000 0.892 296 S HN 1.013 nan 8.310 nan 0.000 0.529 297 G N 0.564 109.457 108.800 0.156 0.000 3.284 297 G HA2 0.474 4.432 3.960 -0.004 0.000 0.236 297 G HA3 0.474 4.432 3.960 -0.004 0.000 0.236 297 G C -0.263 174.519 174.900 -0.197 0.000 1.158 297 G CA -0.169 44.897 45.100 -0.056 0.000 0.774 297 G HN 0.447 nan 8.290 nan 0.000 0.545 298 F N 0.989 121.034 119.950 0.159 0.000 2.508 298 F HA 0.595 5.120 4.527 -0.003 0.000 0.325 298 F C 0.498 176.355 175.800 0.095 0.000 1.090 298 F CA -0.800 57.299 58.000 0.165 0.000 0.945 298 F CB 2.345 41.453 39.000 0.182 0.000 1.156 298 F HN -0.043 nan 8.300 nan 0.000 0.463 299 T N -0.732 113.967 114.554 0.243 0.000 2.916 299 T HA 0.831 5.179 4.350 -0.004 0.000 0.292 299 T C -0.782 173.925 174.700 0.013 0.000 1.064 299 T CA -1.133 61.029 62.100 0.102 0.000 1.011 299 T CB 1.763 70.662 68.868 0.052 0.000 1.152 299 T HN 0.780 nan 8.240 nan 0.000 0.510 300 A N 2.429 125.226 122.820 -0.038 0.000 2.276 300 A HA 0.691 5.008 4.320 -0.004 0.000 0.300 300 A C -0.221 177.278 177.584 -0.142 0.000 1.235 300 A CA -0.748 51.216 52.037 -0.122 0.000 0.867 300 A CB -0.094 18.852 19.000 -0.089 0.000 1.137 300 A HN 0.964 nan 8.150 nan 0.000 0.527 301 M N 3.489 122.952 119.600 -0.229 0.000 2.204 301 M HA 0.305 4.783 4.480 -0.004 0.000 0.293 301 M C -1.802 174.349 176.300 -0.248 0.000 0.994 301 M CA -0.518 54.664 55.300 -0.197 0.000 0.925 301 M CB 1.419 33.907 32.600 -0.187 0.000 1.577 301 M HN 0.613 nan 8.290 nan 0.000 0.439 302 D N 5.284 125.578 120.400 -0.177 0.000 2.198 302 D HA 0.259 4.896 4.640 -0.004 0.000 0.245 302 D C 0.045 176.271 176.300 -0.124 0.000 1.079 302 D CA -0.203 53.693 54.000 -0.173 0.000 0.854 302 D CB 1.465 42.187 40.800 -0.130 0.000 1.148 302 D HN 0.611 nan 8.370 nan 0.000 0.456 303 I N 3.117 123.615 120.570 -0.120 0.000 2.734 303 I HA -0.226 3.942 4.170 -0.004 0.000 0.129 303 I C -2.070 174.025 176.117 -0.036 0.000 0.884 303 I CA -0.160 61.113 61.300 -0.044 0.000 2.779 303 I CB -1.461 36.575 38.000 0.059 0.000 0.555 303 I HN 0.106 nan 8.210 nan 0.000 0.352 304 P HA -0.035 nan 4.420 nan 0.000 0.257 304 P C -1.371 175.919 177.300 -0.017 0.000 1.227 304 P CA -0.773 62.305 63.100 -0.035 0.000 0.981 304 P CB 0.112 31.787 31.700 -0.042 0.000 1.044 305 P HA -0.257 nan 4.420 nan 0.000 0.220 305 P C -0.926 176.370 177.300 -0.006 0.000 0.885 305 P CA 3.036 66.132 63.100 -0.007 0.000 1.045 305 P CB -2.093 29.600 31.700 -0.011 0.000 0.724 306 P HA 0.077 nan 4.420 nan 0.000 0.252 306 P C 1.291 178.589 177.300 -0.003 0.000 1.218 306 P CA 0.717 63.814 63.100 -0.006 0.000 0.807 306 P CB 0.003 31.700 31.700 -0.005 0.000 1.072 307 R N 0.226 120.724 120.500 -0.003 0.000 2.310 307 R HA 0.268 4.606 4.340 -0.004 0.000 0.202 307 R C 1.107 177.403 176.300 -0.005 0.000 0.933 307 R CA 0.511 56.609 56.100 -0.003 0.000 1.054 307 R CB -0.387 29.910 30.300 -0.006 0.000 0.985 307 R HN 0.186 nan 8.270 nan 0.000 0.489 308 G N 2.089 110.889 108.800 0.000 0.000 2.915 308 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.337 308 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.337 308 G C -2.601 172.309 174.900 0.017 0.000 1.477 308 G CA -1.077 44.032 45.100 0.014 0.000 0.916 308 G HN 0.030 nan 8.290 nan 0.000 0.550 309 P HA 0.521 nan 4.420 nan 0.000 0.270 309 P C -0.025 177.255 177.300 -0.032 0.000 1.223 309 P CA -0.176 62.948 63.100 0.039 0.000 0.785 309 P CB 0.695 32.541 31.700 0.243 0.000 0.923 310 L N 1.603 122.741 121.223 -0.141 0.000 2.472 310 L HA 0.553 4.891 4.340 -0.004 0.000 0.260 310 L C -1.707 175.047 176.870 -0.193 0.000 0.963 310 L CA -0.295 54.472 54.840 -0.122 0.000 0.829 310 L CB 1.584 43.567 42.059 -0.127 0.000 1.348 310 L HN 0.371 nan 8.230 nan 0.000 0.408 311 W N 5.046 126.261 121.300 -0.141 0.000 2.529 311 W HA 0.593 5.250 4.660 -0.004 0.000 0.321 311 W C -0.636 175.781 176.519 -0.171 0.000 1.047 311 W CA -0.548 56.723 57.345 -0.123 0.000 1.216 311 W CB 1.783 31.182 29.460 -0.102 0.000 1.357 311 W HN 0.066 nan 8.180 nan 0.000 0.489 312 I N 5.246 125.914 120.570 0.163 0.000 2.339 312 I HA 0.223 4.390 4.170 -0.004 0.000 0.290 312 I C -0.657 175.503 176.117 0.071 0.000 0.994 312 I CA -1.194 60.142 61.300 0.060 0.000 1.191 312 I CB 0.964 38.978 38.000 0.024 0.000 1.343 312 I HN 0.111 nan 8.210 nan 0.000 0.458 313 L N 6.697 127.909 121.223 -0.018 0.000 2.264 313 L HA 0.624 4.962 4.340 -0.004 0.000 0.287 313 L C 0.639 177.514 176.870 0.008 0.000 1.039 313 L CA 0.137 54.905 54.840 -0.120 0.000 0.829 313 L CB 1.049 42.886 42.059 -0.369 0.000 1.211 313 L HN 0.695 nan 8.230 nan 0.000 0.427 314 G N 1.011 109.826 108.800 0.024 0.000 3.075 314 G HA2 0.337 4.294 3.960 -0.004 0.000 0.253 314 G HA3 0.337 4.294 3.960 -0.004 0.000 0.253 314 G C 0.291 175.224 174.900 0.055 0.000 1.353 314 G CA -0.419 44.709 45.100 0.047 0.000 1.051 314 G HN 0.494 nan 8.290 nan 0.000 0.553 315 D N -0.805 119.615 120.400 0.033 0.000 2.565 315 D HA -0.208 4.430 4.640 -0.004 0.000 0.189 315 D C 2.556 178.862 176.300 0.010 0.000 1.052 315 D CA 1.570 55.578 54.000 0.013 0.000 0.889 315 D CB -0.465 40.329 40.800 -0.010 0.000 0.911 315 D HN 0.066 nan 8.370 nan 0.000 0.464 316 V N -0.499 119.421 119.914 0.010 0.000 2.546 316 V HA -0.240 3.878 4.120 -0.004 0.000 0.254 316 V C 1.918 178.052 176.094 0.067 0.000 1.076 316 V CA 1.590 63.893 62.300 0.005 0.000 1.087 316 V CB -0.350 31.440 31.823 -0.055 0.000 0.674 316 V HN 0.179 nan 8.190 nan 0.000 0.470 317 F N -1.379 118.527 119.950 -0.074 0.000 2.514 317 F HA 0.178 4.702 4.527 -0.004 0.000 0.281 317 F C 2.167 177.991 175.800 0.041 0.000 1.060 317 F CA 0.660 58.636 58.000 -0.040 0.000 1.397 317 F CB 0.102 38.952 39.000 -0.249 0.000 1.129 317 F HN -0.056 nan 8.300 nan 0.000 0.620 318 M N 0.081 119.803 119.600 0.203 0.000 2.446 318 M HA -0.065 4.413 4.480 -0.004 0.000 0.263 318 M C 2.133 178.449 176.300 0.026 0.000 1.066 318 M CA 1.389 56.779 55.300 0.150 0.000 1.087 318 M CB -0.760 31.916 32.600 0.128 0.000 1.406 318 M HN 0.368 nan 8.290 nan 0.000 0.459 319 G N 1.051 109.821 108.800 -0.050 0.000 2.425 319 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.213 319 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.213 319 G C -1.150 173.642 174.900 -0.180 0.000 1.201 319 G CA 0.227 45.248 45.100 -0.131 0.000 0.799 319 G HN 0.318 nan 8.290 nan 0.000 0.534 320 P HA 0.031 nan 4.420 nan 0.000 0.226 320 P C -0.683 176.161 177.300 -0.760 0.000 1.153 320 P CA 0.696 63.500 63.100 -0.493 0.000 0.777 320 P CB 0.064 31.423 31.700 -0.568 0.000 0.794 321 Y N -1.688 118.511 120.300 -0.169 0.000 2.447 321 Y HA 0.286 4.834 4.550 -0.004 0.000 0.325 321 Y C 0.450 176.407 175.900 0.096 0.000 0.976 321 Y CA -1.522 56.537 58.100 -0.068 0.000 1.280 321 Y CB -0.200 38.076 38.460 -0.307 0.000 1.104 321 Y HN -0.102 nan 8.280 nan 0.000 0.486 322 H N 2.015 121.191 119.070 0.176 0.000 3.125 322 H HA 0.151 4.705 4.556 -0.004 0.000 0.310 322 H C -0.452 174.934 175.328 0.097 0.000 0.980 322 H CA 0.753 56.921 56.048 0.200 0.000 1.422 322 H CB 0.552 30.473 29.762 0.266 0.000 1.432 322 H HN 0.594 nan 8.280 nan 0.000 0.577 323 T N 5.784 120.129 114.554 -0.348 0.000 2.829 323 T HA 0.414 4.762 4.350 -0.004 0.000 0.280 323 T C -0.757 173.505 174.700 -0.731 0.000 0.999 323 T CA -0.809 60.916 62.100 -0.626 0.000 0.983 323 T CB 1.349 69.874 68.868 -0.572 0.000 0.968 323 T HN 0.388 nan 8.240 nan 0.000 0.446 324 V N 3.977 123.343 119.914 -0.914 0.000 2.376 324 V HA 0.403 4.521 4.120 -0.004 0.000 0.287 324 V C -0.962 174.536 176.094 -0.993 0.000 1.015 324 V CA -0.851 60.998 62.300 -0.752 0.000 0.834 324 V CB 0.540 31.981 31.823 -0.637 0.000 1.001 324 V HN 0.815 nan 8.190 nan 0.000 0.428 325 F N 2.972 122.242 119.950 -1.134 0.000 2.368 325 F HA 0.329 4.855 4.527 -0.002 0.000 0.362 325 F C 0.802 175.944 175.800 -1.097 0.000 1.137 325 F CA -0.363 56.667 58.000 -1.616 0.000 1.161 325 F CB 0.631 37.997 39.000 -2.722 0.000 1.265 325 F HN 0.404 nan 8.300 nan 0.000 0.530 326 D N 3.441 123.637 120.400 -0.340 0.000 2.500 326 D HA -0.030 4.608 4.640 -0.004 0.000 0.219 326 D C 0.845 177.366 176.300 0.367 0.000 1.137 326 D CA -0.120 53.893 54.000 0.021 0.000 0.946 326 D CB 0.201 41.020 40.800 0.031 0.000 1.022 326 D HN 0.603 nan 8.370 nan 0.000 0.518 327 Y N 2.836 123.402 120.300 0.443 0.000 2.274 327 Y HA -0.069 4.479 4.550 -0.002 0.000 0.290 327 Y C 1.966 178.083 175.900 0.362 0.000 1.145 327 Y CA 2.041 60.490 58.100 0.582 0.000 1.203 327 Y CB 0.250 39.205 38.460 0.824 0.000 0.984 327 Y HN 0.395 nan 8.280 nan 0.000 0.533 328 G N 0.128 109.160 108.800 0.386 0.000 2.404 328 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.214 328 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.214 328 G C 1.544 176.485 174.900 0.069 0.000 1.189 328 G CA 0.565 45.792 45.100 0.212 0.000 0.789 328 G HN 0.185 nan 8.290 nan 0.000 0.533 329 K N 0.134 120.576 120.400 0.070 0.000 2.459 329 K HA 0.231 4.549 4.320 -0.004 0.000 0.193 329 K C 0.622 177.243 176.600 0.036 0.000 1.030 329 K CA -0.367 55.931 56.287 0.019 0.000 1.026 329 K CB -0.003 32.477 32.500 -0.034 0.000 0.809 329 K HN 0.358 nan 8.250 nan 0.000 0.504 330 L N 2.225 123.498 121.223 0.083 0.000 3.790 330 L HA -0.312 4.026 4.340 -0.004 0.000 0.602 330 L C -0.025 176.956 176.870 0.184 0.000 1.172 330 L CA 0.554 55.478 54.840 0.140 0.000 0.901 330 L CB -1.007 41.059 42.059 0.010 0.000 1.342 330 L HN 0.394 nan 8.230 nan 0.000 0.820 331 R N 0.144 120.788 120.500 0.241 0.000 2.733 331 R HA 0.854 5.192 4.340 -0.004 0.000 0.272 331 R C -1.419 174.908 176.300 0.046 0.000 1.029 331 R CA -1.206 54.997 56.100 0.172 0.000 0.888 331 R CB 1.558 31.947 30.300 0.148 0.000 1.251 331 R HN 0.020 nan 8.270 nan 0.000 0.464 332 I N 0.179 120.639 120.570 -0.183 0.000 2.530 332 I HA 0.589 4.756 4.170 -0.004 0.000 0.297 332 I C 0.044 175.617 176.117 -0.905 0.000 1.011 332 I CA -0.357 60.526 61.300 -0.696 0.000 1.107 332 I CB 2.301 39.787 38.000 -0.856 0.000 1.285 332 I HN 0.831 nan 8.210 nan 0.000 0.436 333 G N 4.793 112.825 108.800 -1.280 0.000 2.609 333 G HA2 0.709 4.667 3.960 -0.004 0.000 0.308 333 G HA3 0.709 4.667 3.960 -0.004 0.000 0.308 333 G C -1.307 172.963 174.900 -1.050 0.000 1.369 333 G CA -0.287 43.946 45.100 -1.444 0.000 0.958 333 G HN 0.240 nan 8.290 nan 0.000 0.499 334 F N 0.996 120.729 119.950 -0.363 0.000 2.470 334 F HA 0.815 5.339 4.527 -0.004 0.000 0.329 334 F C 0.583 176.359 175.800 -0.039 0.000 1.072 334 F CA -0.490 57.394 58.000 -0.194 0.000 0.989 334 F CB 2.663 41.359 39.000 -0.506 0.000 1.193 334 F HN 0.685 nan 8.300 nan 0.000 0.481 335 A N 1.492 124.423 122.820 0.184 0.000 2.604 335 A HA 0.586 4.903 4.320 -0.004 0.000 0.295 335 A C -1.338 176.426 177.584 0.300 0.000 1.067 335 A CA -1.099 50.957 52.037 0.032 0.000 0.683 335 A CB 1.379 19.944 19.000 -0.725 0.000 1.281 335 A HN 0.577 nan 8.150 nan 0.000 0.407 336 K N 1.544 122.090 120.400 0.244 0.000 2.250 336 K HA 0.429 4.746 4.320 -0.004 0.000 0.277 336 K C 0.404 177.039 176.600 0.058 0.000 1.091 336 K CA 0.838 57.182 56.287 0.096 0.000 1.046 336 K CB -0.522 32.019 32.500 0.069 0.000 0.982 336 K HN 1.032 nan 8.250 nan 0.000 0.429 337 A N 3.202 126.048 122.820 0.043 0.000 2.407 337 A HA 0.619 4.937 4.320 -0.004 0.000 0.248 337 A C -0.110 177.561 177.584 0.145 0.000 1.082 337 A CA 0.181 52.332 52.037 0.190 0.000 0.785 337 A CB 0.485 19.668 19.000 0.304 0.000 1.020 337 A HN 0.874 nan 8.150 nan 0.000 0.489 338 A N 0.000 122.952 122.820 0.220 0.000 2.254 338 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 338 A CA 0.000 52.183 52.037 0.244 0.000 0.836 338 A CB 0.000 19.069 19.000 0.116 0.000 0.831 338 A HN 0.000 nan 8.150 nan 0.000 0.486