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 1lbs_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPSGSDPAFS QPKSVLDAGL TcQGASPSSV SKPILLVPGT GTTGPQSFDS DATA SEQUENCE NWIPLSTQLG YTPcWISPPP FMLNDTQVNT EYMVNAITAL YAGSGNNKLP DATA SEQUENCE VLTWSQGGLV AQWGLTFFPS IRSKVDRLMA FAPDYKGTVL AGPLDALAVS DATA SEQUENCE APSVWQQTTG SALTTALRNA GGLTQIVPTT NLYSATDEIV QPQVSNSPLD DATA SEQUENCE SSYLFNGKNV QAQAVcGPLF VIDHAGSLTS QFSYVVGRSA LRSTTGQARS DATA SEQUENCE ADYGITDcNP LPANDLTPEQ KVAAAALLAP AAAAIVAGPK QNcEPDLMPY DATA SEQUENCE ARPFAVGKRT cSGIVTP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.756 176.870 -0.190 0.000 1.165 1 L CA 0.000 54.709 54.840 -0.217 0.000 0.813 1 L CB 0.000 41.941 42.059 -0.196 0.000 0.961 2 P HA 0.476 nan 4.420 nan 0.000 0.266 2 P C -1.076 176.141 177.300 -0.140 0.000 1.193 2 P CA -0.029 62.978 63.100 -0.154 0.000 0.770 2 P CB 0.644 32.215 31.700 -0.214 0.000 0.836 3 S N -0.569 115.079 115.700 -0.086 0.000 2.671 3 S HA 0.868 5.339 4.470 0.003 0.000 0.277 3 S C -0.081 174.476 174.600 -0.072 0.000 1.165 3 S CA -0.134 58.016 58.200 -0.084 0.000 0.822 3 S CB 1.722 64.882 63.200 -0.067 0.000 1.150 3 S HN 0.986 nan 8.310 nan 0.000 0.479 4 G N 0.614 109.370 108.800 -0.074 0.000 2.384 4 G HA2 0.128 4.089 3.960 0.003 0.000 0.204 4 G HA3 0.128 4.089 3.960 0.003 0.000 0.204 4 G C -0.553 174.290 174.900 -0.094 0.000 1.237 4 G CA -0.408 44.649 45.100 -0.071 0.000 1.060 4 G HN 1.426 nan 8.290 nan 0.000 0.514 5 S N 1.077 116.718 115.700 -0.098 0.000 2.580 5 S HA 0.498 4.970 4.470 0.003 0.000 0.274 5 S C -0.091 174.395 174.600 -0.190 0.000 1.329 5 S CA -0.385 57.743 58.200 -0.120 0.000 1.036 5 S CB 1.088 64.228 63.200 -0.100 0.000 0.919 5 S HN 0.593 nan 8.310 nan 0.000 0.515 6 D N 2.829 123.092 120.400 -0.229 0.000 2.399 6 D HA 0.269 4.910 4.640 0.003 0.000 0.241 6 D C -2.041 173.982 176.300 -0.462 0.000 1.133 6 D CA -0.924 52.833 54.000 -0.405 0.000 0.890 6 D CB -0.023 40.632 40.800 -0.242 0.000 1.201 6 D HN 0.209 nan 8.370 nan 0.000 0.432 7 P HA 0.238 nan 4.420 nan 0.000 0.272 7 P C -0.869 176.295 177.300 -0.227 0.000 1.230 7 P CA -0.386 62.453 63.100 -0.434 0.000 0.788 7 P CB 0.600 31.917 31.700 -0.637 0.000 0.949 8 A N 1.656 124.431 122.820 -0.075 0.000 2.366 8 A HA 0.374 4.695 4.320 0.003 0.000 0.249 8 A C -0.377 177.298 177.584 0.151 0.000 1.084 8 A CA -0.053 51.949 52.037 -0.059 0.000 0.794 8 A CB -0.424 18.576 19.000 -0.000 0.000 1.034 8 A HN 0.341 nan 8.150 nan 0.000 0.491 9 F N 0.817 120.855 119.950 0.147 0.000 2.396 9 F HA 0.259 4.788 4.527 0.003 0.000 0.343 9 F C 1.908 177.773 175.800 0.108 0.000 1.104 9 F CA -0.305 57.784 58.000 0.148 0.000 1.161 9 F CB 1.235 40.280 39.000 0.075 0.000 1.146 9 F HN 0.650 nan 8.300 nan 0.000 0.522 10 S N 0.744 116.635 115.700 0.318 0.000 2.453 10 S HA -0.013 4.458 4.470 0.003 0.000 0.231 10 S C 0.510 175.190 174.600 0.132 0.000 1.005 10 S CA 0.237 58.550 58.200 0.188 0.000 0.949 10 S CB -0.206 63.088 63.200 0.156 0.000 0.774 10 S HN 0.588 nan 8.310 nan 0.000 0.510 11 Q N 2.098 121.964 119.800 0.109 0.000 2.222 11 Q HA 0.522 4.864 4.340 0.003 0.000 0.252 11 Q C -2.877 173.143 176.000 0.033 0.000 0.926 11 Q CA -2.534 53.285 55.803 0.026 0.000 0.899 11 Q CB 0.440 29.127 28.738 -0.086 0.000 1.250 11 Q HN 0.192 nan 8.270 nan 0.000 0.441 12 P HA 0.038 nan 4.420 nan 0.000 0.271 12 P C 0.432 177.722 177.300 -0.017 0.000 1.216 12 P CA -0.113 63.000 63.100 0.022 0.000 0.771 12 P CB 0.656 32.364 31.700 0.013 0.000 0.864 13 K N 1.981 122.396 120.400 0.026 0.000 2.211 13 K HA -0.163 4.159 4.320 0.003 0.000 0.204 13 K C 1.451 178.026 176.600 -0.042 0.000 1.047 13 K CA 2.019 58.307 56.287 0.002 0.000 0.935 13 K CB -0.451 32.091 32.500 0.071 0.000 0.728 13 K HN 0.415 nan 8.250 nan 0.000 0.452 14 S N 0.067 115.755 115.700 -0.021 0.000 2.423 14 S HA -0.082 4.390 4.470 0.003 0.000 0.231 14 S C 1.939 176.519 174.600 -0.034 0.000 1.014 14 S CA 1.046 59.235 58.200 -0.019 0.000 0.965 14 S CB -0.312 62.887 63.200 -0.002 0.000 0.785 14 S HN 0.150 nan 8.310 nan 0.000 0.495 15 V N 2.151 122.030 119.914 -0.059 0.000 2.346 15 V HA 0.010 4.132 4.120 0.003 0.000 0.244 15 V C 2.472 178.463 176.094 -0.173 0.000 1.037 15 V CA 1.364 63.626 62.300 -0.062 0.000 1.029 15 V CB -0.788 31.003 31.823 -0.053 0.000 0.663 15 V HN 0.453 nan 8.190 nan 0.000 0.454 16 L N -0.183 120.822 121.223 -0.364 0.000 2.131 16 L HA -0.166 4.176 4.340 0.003 0.000 0.210 16 L C 2.225 178.939 176.870 -0.259 0.000 1.092 16 L CA 1.338 55.795 54.840 -0.638 0.000 0.759 16 L CB -0.713 40.966 42.059 -0.635 0.000 0.903 16 L HN 0.336 nan 8.230 nan 0.000 0.435 17 D N 0.310 120.634 120.400 -0.126 0.000 2.183 17 D HA -0.075 4.566 4.640 0.003 0.000 0.203 17 D C 2.260 178.555 176.300 -0.009 0.000 0.969 17 D CA 1.284 55.255 54.000 -0.049 0.000 0.842 17 D CB 0.159 40.942 40.800 -0.028 0.000 0.957 17 D HN 0.268 nan 8.370 nan 0.000 0.484 18 A N 0.623 123.449 122.820 0.010 0.000 1.972 18 A HA -0.031 4.291 4.320 0.003 0.000 0.219 18 A C 2.272 179.914 177.584 0.097 0.000 1.169 18 A CA 1.800 53.866 52.037 0.048 0.000 0.635 18 A CB -0.831 18.203 19.000 0.057 0.000 0.810 18 A HN 0.287 nan 8.150 nan 0.000 0.446 19 G N -1.425 107.499 108.800 0.207 0.000 2.679 19 G HA2 0.274 4.236 3.960 0.003 0.000 0.212 19 G HA3 0.274 4.236 3.960 0.003 0.000 0.212 19 G C 0.414 175.403 174.900 0.148 0.000 1.137 19 G CA 0.494 45.762 45.100 0.279 0.000 0.787 19 G HN 0.425 nan 8.290 nan 0.000 0.534 20 L N 0.719 121.976 121.223 0.057 0.000 2.334 20 L HA 0.772 5.114 4.340 0.003 0.000 0.275 20 L C -0.646 176.113 176.870 -0.185 0.000 1.036 20 L CA -0.168 54.636 54.840 -0.059 0.000 0.807 20 L CB 2.358 44.388 42.059 -0.049 0.000 1.231 20 L HN -0.103 nan 8.230 nan 0.000 0.438 21 T N 2.596 116.883 114.554 -0.445 0.000 2.982 21 T HA 0.460 4.812 4.350 0.003 0.000 0.321 21 T C -1.363 172.767 174.700 -0.950 0.000 1.229 21 T CA -0.438 61.295 62.100 -0.612 0.000 1.044 21 T CB 1.083 69.586 68.868 -0.608 0.000 1.184 21 T HN 0.653 nan 8.240 nan 0.000 0.477 22 c N 1.914 120.151 118.600 -0.605 0.000 2.493 22 c HA 0.558 5.129 4.570 0.003 0.000 0.326 22 c C 0.330 174.231 174.090 -0.316 0.000 1.200 22 c CA -0.841 55.205 56.329 -0.473 0.000 1.739 22 c CB 1.478 43.866 42.510 -0.204 0.000 2.300 22 c HN 0.919 nan 8.230 nan 0.000 0.500 23 Q N 1.117 120.856 119.800 -0.102 0.000 2.324 23 Q HA 0.377 4.718 4.340 0.003 0.000 0.257 23 Q C 0.949 176.993 176.000 0.073 0.000 1.080 23 Q CA 0.929 56.817 55.803 0.141 0.000 0.907 23 Q CB 0.191 29.122 28.738 0.322 0.000 1.274 23 Q HN 1.194 nan 8.270 nan 0.000 0.434 24 G N 2.844 111.677 108.800 0.056 0.000 2.295 24 G HA2 -0.128 3.833 3.960 0.003 0.000 0.287 24 G HA3 -0.128 3.833 3.960 0.003 0.000 0.287 24 G C -0.201 174.710 174.900 0.017 0.000 1.055 24 G CA 0.321 45.445 45.100 0.040 0.000 0.922 24 G HN 1.015 nan 8.290 nan 0.000 0.503 25 A N -1.778 121.038 122.820 -0.006 0.000 2.586 25 A HA 0.903 5.225 4.320 0.003 0.000 0.291 25 A C -0.191 177.372 177.584 -0.034 0.000 1.062 25 A CA 0.594 52.623 52.037 -0.013 0.000 0.666 25 A CB 0.757 19.753 19.000 -0.006 0.000 1.281 25 A HN 1.672 nan 8.150 nan 0.000 0.421 26 S N -0.334 115.350 115.700 -0.027 0.000 2.608 26 S HA 0.654 5.125 4.470 0.003 0.000 0.291 26 S C -1.920 172.659 174.600 -0.036 0.000 1.146 26 S CA -1.664 56.516 58.200 -0.034 0.000 1.043 26 S CB 1.136 64.324 63.200 -0.019 0.000 1.037 26 S HN 0.369 nan 8.310 nan 0.000 0.520 27 P HA -0.058 nan 4.420 nan 0.000 0.220 27 P C 1.271 178.565 177.300 -0.010 0.000 1.148 27 P CA 0.973 64.053 63.100 -0.032 0.000 0.803 27 P CB 0.025 31.703 31.700 -0.036 0.000 0.782 28 S N -2.976 112.719 115.700 -0.008 0.000 2.453 28 S HA 0.058 4.529 4.470 0.003 0.000 0.231 28 S C 1.179 175.777 174.600 -0.003 0.000 1.005 28 S CA 0.483 58.683 58.200 -0.001 0.000 0.949 28 S CB -0.409 62.791 63.200 0.000 0.000 0.774 28 S HN -0.081 nan 8.310 nan 0.000 0.510 29 S N 0.472 116.168 115.700 -0.007 0.000 2.386 29 S HA 0.533 5.005 4.470 0.003 0.000 0.152 29 S C -1.105 173.491 174.600 -0.006 0.000 1.511 29 S CA -0.505 57.691 58.200 -0.007 0.000 1.246 29 S CB 1.055 64.252 63.200 -0.006 0.000 1.338 29 S HN 0.342 nan 8.310 nan 0.000 0.409 30 V N 3.427 123.339 119.914 -0.004 0.000 2.735 30 V HA 0.924 5.046 4.120 0.003 0.000 0.310 30 V C -0.539 175.560 176.094 0.009 0.000 1.061 30 V CA -0.387 61.914 62.300 0.002 0.000 0.913 30 V CB 2.220 34.042 31.823 -0.001 0.000 1.005 30 V HN 0.692 nan 8.190 nan 0.000 0.428 31 S N 4.387 120.096 115.700 0.016 0.000 2.513 31 S HA 0.666 5.137 4.470 0.003 0.000 0.299 31 S C -0.239 174.383 174.600 0.036 0.000 1.087 31 S CA -0.381 57.828 58.200 0.014 0.000 1.012 31 S CB 1.552 64.752 63.200 -0.000 0.000 1.044 31 S HN 1.151 nan 8.310 nan 0.000 0.485 32 K N 1.048 121.473 120.400 0.042 0.000 3.148 32 K HA -0.094 4.228 4.320 0.003 0.000 0.267 32 K C -2.505 174.220 176.600 0.207 0.000 0.996 32 K CA 0.883 57.219 56.287 0.082 0.000 0.737 32 K CB -1.214 31.267 32.500 -0.031 0.000 1.308 32 K HN 0.669 nan 8.250 nan 0.000 0.470 33 P HA 0.223 nan 4.420 nan 0.000 0.277 33 P C -0.415 176.978 177.300 0.154 0.000 1.240 33 P CA -0.400 62.793 63.100 0.154 0.000 0.798 33 P CB 1.116 32.861 31.700 0.075 0.000 0.979 34 I N 2.121 122.737 120.570 0.076 0.000 2.545 34 I HA 0.346 4.517 4.170 0.003 0.000 0.292 34 I C -1.276 174.821 176.117 -0.034 0.000 1.040 34 I CA -1.542 59.714 61.300 -0.074 0.000 1.068 34 I CB 1.924 39.732 38.000 -0.321 0.000 1.251 34 I HN 0.125 nan 8.210 nan 0.000 0.424 35 L N 8.131 129.327 121.223 -0.046 0.000 2.289 35 L HA 0.538 4.880 4.340 0.003 0.000 0.285 35 L C -1.408 175.437 176.870 -0.042 0.000 1.049 35 L CA -0.143 54.693 54.840 -0.007 0.000 0.804 35 L CB 1.199 43.266 42.059 0.014 0.000 1.195 35 L HN 0.484 nan 8.230 nan 0.000 0.428 36 L N 6.312 127.541 121.223 0.010 0.000 2.319 36 L HA 0.520 4.861 4.340 0.003 0.000 0.281 36 L C -0.883 176.111 176.870 0.208 0.000 1.005 36 L CA -0.898 53.863 54.840 -0.130 0.000 0.828 36 L CB 1.712 43.534 42.059 -0.395 0.000 1.227 36 L HN 0.286 nan 8.230 nan 0.000 0.415 37 V N 4.545 124.622 119.914 0.271 0.000 2.328 37 V HA 0.327 4.448 4.120 0.003 0.000 0.278 37 V C -1.814 174.617 176.094 0.563 0.000 1.021 37 V CA -1.628 60.892 62.300 0.367 0.000 0.838 37 V CB 0.988 32.938 31.823 0.212 0.000 0.999 37 V HN 0.571 nan 8.190 nan 0.000 0.447 38 P HA 0.207 nan 4.420 nan 0.000 0.273 38 P C 0.286 177.652 177.300 0.110 0.000 1.250 38 P CA 0.213 63.439 63.100 0.210 0.000 0.793 38 P CB 1.123 32.886 31.700 0.105 0.000 1.011 39 G N -0.256 108.558 108.800 0.022 0.000 2.535 39 G HA2 0.350 4.312 3.960 0.003 0.000 0.303 39 G HA3 0.350 4.312 3.960 0.003 0.000 0.303 39 G C -0.539 174.273 174.900 -0.146 0.000 1.237 39 G CA -0.420 44.535 45.100 -0.241 0.000 0.986 39 G HN 0.433 nan 8.290 nan 0.000 0.494 40 T N -0.101 114.336 114.554 -0.195 0.000 2.908 40 T HA 0.373 4.724 4.350 0.003 0.000 0.301 40 T C 1.518 176.183 174.700 -0.059 0.000 1.019 40 T CA 1.523 63.558 62.100 -0.109 0.000 1.152 40 T CB 0.720 69.504 68.868 -0.139 0.000 0.966 40 T HN 1.839 nan 8.240 nan 0.000 0.540 41 G N 2.422 111.230 108.800 0.014 0.000 2.176 41 G HA2 -0.241 3.720 3.960 0.003 0.000 0.253 41 G HA3 -0.241 3.720 3.960 0.003 0.000 0.253 41 G C 0.318 175.275 174.900 0.096 0.000 0.979 41 G CA 0.332 45.441 45.100 0.016 0.000 0.641 41 G HN 1.249 nan 8.290 nan 0.000 0.530 42 T N -1.723 112.938 114.554 0.178 0.000 2.916 42 T HA 0.779 5.131 4.350 0.003 0.000 0.292 42 T C 0.124 174.952 174.700 0.213 0.000 1.064 42 T CA 0.527 62.765 62.100 0.230 0.000 1.011 42 T CB 2.216 71.158 68.868 0.123 0.000 1.152 42 T HN 1.190 nan 8.240 nan 0.000 0.510 43 T N -1.402 113.257 114.554 0.176 0.000 2.927 43 T HA 0.576 4.927 4.350 0.003 0.000 0.281 43 T C 1.736 176.450 174.700 0.023 0.000 0.998 43 T CA -0.223 61.914 62.100 0.061 0.000 1.019 43 T CB 0.849 69.741 68.868 0.040 0.000 1.061 43 T HN 0.912 nan 8.240 nan 0.000 0.518 44 G N 1.011 109.854 108.800 0.072 0.000 2.476 44 G HA2 -0.096 3.865 3.960 0.003 0.000 0.218 44 G HA3 -0.096 3.865 3.960 0.003 0.000 0.218 44 G C -0.965 173.764 174.900 -0.285 0.000 1.164 44 G CA 0.729 45.855 45.100 0.044 0.000 0.768 44 G HN 0.638 nan 8.290 nan 0.000 0.560 45 P HA -0.036 nan 4.420 nan 0.000 0.216 45 P C 1.869 179.032 177.300 -0.228 0.000 1.153 45 P CA 1.133 63.962 63.100 -0.451 0.000 0.848 45 P CB -0.042 31.454 31.700 -0.340 0.000 0.787 46 Q N -1.054 118.665 119.800 -0.134 0.000 2.234 46 Q HA -0.122 4.219 4.340 0.003 0.000 0.206 46 Q C 2.216 178.119 176.000 -0.160 0.000 0.980 46 Q CA 1.413 57.161 55.803 -0.092 0.000 0.869 46 Q CB -0.442 28.298 28.738 0.003 0.000 0.912 46 Q HN 0.186 nan 8.270 nan 0.000 0.436 47 S N -1.173 114.366 115.700 -0.268 0.000 2.404 47 S HA 0.046 4.517 4.470 0.003 0.000 0.223 47 S C 0.810 175.021 174.600 -0.648 0.000 1.040 47 S CA 0.514 58.402 58.200 -0.520 0.000 0.957 47 S CB 0.232 62.956 63.200 -0.795 0.000 0.826 47 S HN 0.295 nan 8.310 nan 0.000 0.491 48 F N 1.142 121.018 119.950 -0.123 0.000 2.706 48 F HA 0.281 4.810 4.527 0.002 0.000 0.313 48 F C 1.213 176.921 175.800 -0.154 0.000 1.096 48 F CA -0.428 57.505 58.000 -0.112 0.000 1.219 48 F CB 0.113 39.093 39.000 -0.033 0.000 1.051 48 F HN 0.142 nan 8.300 nan 0.000 0.568 49 D N -0.554 119.804 120.400 -0.071 0.000 2.349 49 D HA -0.057 4.585 4.640 0.003 0.000 0.224 49 D C 1.506 177.754 176.300 -0.086 0.000 1.029 49 D CA 0.991 54.931 54.000 -0.102 0.000 0.879 49 D CB -0.520 40.174 40.800 -0.177 0.000 0.906 49 D HN 0.238 nan 8.370 nan 0.000 0.528 50 S N -1.157 114.485 115.700 -0.098 0.000 2.539 50 S HA 0.125 4.596 4.470 0.003 0.000 0.221 50 S C 0.763 175.274 174.600 -0.147 0.000 0.987 50 S CA 0.141 58.269 58.200 -0.119 0.000 0.929 50 S CB -0.394 62.727 63.200 -0.133 0.000 0.832 50 S HN 0.443 nan 8.310 nan 0.000 0.492 51 N N -0.630 117.999 118.700 -0.120 0.000 3.234 51 N HA 0.257 4.999 4.740 0.003 0.000 0.237 51 N C 0.716 176.101 175.510 -0.208 0.000 1.372 51 N CA -0.464 52.457 53.050 -0.215 0.000 1.273 51 N CB -0.662 37.690 38.487 -0.226 0.000 0.973 51 N HN 0.223 nan 8.380 nan 0.000 0.898 52 W N 0.727 122.027 121.300 0.000 0.000 2.800 52 W HA 0.422 5.083 4.660 0.002 0.000 0.249 52 W C 1.514 178.026 176.519 -0.011 0.000 1.294 52 W CA -0.102 57.232 57.345 -0.019 0.000 1.402 52 W CB -0.095 29.308 29.460 -0.095 0.000 1.126 52 W HN 0.183 nan 8.180 nan 0.000 0.652 53 I N 0.884 121.563 120.570 0.182 0.000 2.133 53 I HA -0.206 3.965 4.170 0.003 0.000 0.238 53 I C -0.467 175.720 176.117 0.117 0.000 1.074 53 I CA 1.205 62.587 61.300 0.136 0.000 1.342 53 I CB -1.555 36.460 38.000 0.025 0.000 1.053 53 I HN -0.200 nan 8.210 nan 0.000 0.404 54 P HA -0.138 nan 4.420 nan 0.000 0.217 54 P C 1.845 179.151 177.300 0.009 0.000 1.150 54 P CA 1.457 64.561 63.100 0.006 0.000 0.832 54 P CB 0.003 31.667 31.700 -0.060 0.000 0.787 55 L N -0.658 120.542 121.223 -0.037 0.000 2.156 55 L HA -0.109 4.232 4.340 0.003 0.000 0.208 55 L C 2.408 179.413 176.870 0.225 0.000 1.095 55 L CA 1.820 56.638 54.840 -0.036 0.000 0.770 55 L CB -1.060 40.742 42.059 -0.427 0.000 0.914 55 L HN 0.100 nan 8.230 nan 0.000 0.439 56 S N -2.119 113.781 115.700 0.334 0.000 2.461 56 S HA -0.097 4.375 4.470 0.003 0.000 0.228 56 S C 1.888 176.710 174.600 0.370 0.000 1.005 56 S CA 1.017 59.469 58.200 0.420 0.000 0.942 56 S CB -0.444 62.945 63.200 0.316 0.000 0.776 56 S HN 0.278 nan 8.310 nan 0.000 0.514 57 T N 3.590 118.291 114.554 0.244 0.000 2.674 57 T HA -0.173 4.179 4.350 0.003 0.000 0.265 57 T C 2.021 176.806 174.700 0.141 0.000 1.039 57 T CA 1.858 64.067 62.100 0.180 0.000 1.150 57 T CB -0.506 68.440 68.868 0.129 0.000 0.864 57 T HN 0.844 nan 8.240 nan 0.000 0.427 58 Q N 0.847 120.721 119.800 0.124 0.000 2.437 58 Q HA 0.085 4.427 4.340 0.003 0.000 0.210 58 Q C 1.614 177.684 176.000 0.116 0.000 0.972 58 Q CA 0.939 56.798 55.803 0.094 0.000 0.903 58 Q CB -0.541 28.232 28.738 0.059 0.000 0.967 58 Q HN 0.429 nan 8.270 nan 0.000 0.486 59 L N 0.343 121.678 121.223 0.187 0.000 2.629 59 L HA 0.330 4.672 4.340 0.003 0.000 0.230 59 L C 0.850 177.713 176.870 -0.012 0.000 1.151 59 L CA 0.305 55.248 54.840 0.172 0.000 0.924 59 L CB 0.201 42.468 42.059 0.348 0.000 1.137 59 L HN 0.509 nan 8.230 nan 0.000 0.457 60 G N -1.273 107.517 108.800 -0.017 0.000 2.132 60 G HA2 -0.301 3.661 3.960 0.003 0.000 0.234 60 G HA3 -0.301 3.661 3.960 0.003 0.000 0.234 60 G C -0.170 174.587 174.900 -0.238 0.000 0.989 60 G CA -0.389 44.623 45.100 -0.145 0.000 0.676 60 G HN 0.236 nan 8.290 nan 0.000 0.522 61 Y N 0.106 120.453 120.300 0.078 0.000 2.453 61 Y HA 0.647 5.199 4.550 0.002 0.000 0.326 61 Y C 0.970 176.917 175.900 0.078 0.000 1.186 61 Y CA -0.360 57.785 58.100 0.075 0.000 1.200 61 Y CB 1.733 40.247 38.460 0.090 0.000 1.247 61 Y HN 0.031 nan 8.280 nan 0.000 0.482 62 T N 5.271 119.979 114.554 0.255 0.000 2.801 62 T HA 0.258 4.609 4.350 0.003 0.000 0.306 62 T C -2.772 172.036 174.700 0.179 0.000 1.020 62 T CA -1.648 60.554 62.100 0.170 0.000 0.948 62 T CB 0.510 69.439 68.868 0.102 0.000 0.962 62 T HN 0.242 nan 8.240 nan 0.000 0.465 63 P HA 0.238 nan 4.420 nan 0.000 0.266 63 P C -0.648 176.776 177.300 0.207 0.000 1.215 63 P CA -0.266 62.997 63.100 0.272 0.000 0.763 63 P CB 0.147 32.084 31.700 0.396 0.000 0.806 64 c N 4.829 123.481 118.600 0.088 0.000 2.493 64 c HA 0.806 5.377 4.570 0.003 0.000 0.326 64 c C -0.239 173.864 174.090 0.020 0.000 1.200 64 c CA -0.171 56.042 56.329 -0.193 0.000 1.739 64 c CB 0.694 43.111 42.510 -0.154 0.000 2.300 64 c HN 0.813 nan 8.230 nan 0.000 0.500 65 W N 1.597 122.936 121.300 0.065 0.000 3.118 65 W HA 0.825 5.486 4.660 0.002 0.000 0.328 65 W C -1.199 175.375 176.519 0.092 0.000 1.239 65 W CA -1.329 56.071 57.345 0.090 0.000 1.176 65 W CB 0.092 29.646 29.460 0.157 0.000 1.433 65 W HN 0.767 nan 8.180 nan 0.000 0.562 66 I N -0.010 120.741 120.570 0.301 0.000 2.648 66 I HA 0.841 5.013 4.170 0.003 0.000 0.304 66 I C -0.372 175.875 176.117 0.217 0.000 1.009 66 I CA -1.105 60.313 61.300 0.197 0.000 1.114 66 I CB 2.376 40.469 38.000 0.155 0.000 1.293 66 I HN 0.407 nan 8.210 nan 0.000 0.449 67 S N 4.052 119.792 115.700 0.066 0.000 2.216 67 S HA 0.416 4.888 4.470 0.003 0.000 0.156 67 S C -2.501 171.906 174.600 -0.321 0.000 1.665 67 S CA -0.778 57.401 58.200 -0.036 0.000 1.262 67 S CB 0.464 63.688 63.200 0.039 0.000 1.207 67 S HN 0.527 nan 8.310 nan 0.000 0.427 68 P HA 0.215 nan 4.420 nan 0.000 0.267 68 P C -2.493 174.530 177.300 -0.460 0.000 1.205 68 P CA -0.948 61.622 63.100 -0.883 0.000 0.765 68 P CB 0.131 31.381 31.700 -0.750 0.000 0.828 69 P HA 0.290 nan 4.420 nan 0.000 0.286 69 P C -2.672 174.556 177.300 -0.120 0.000 1.261 69 P CA -2.211 60.744 63.100 -0.241 0.000 0.821 69 P CB 0.411 32.004 31.700 -0.177 0.000 1.013 70 P HA 0.307 nan 4.420 nan 0.000 0.298 70 P C -0.520 176.825 177.300 0.076 0.000 1.365 70 P CA -0.665 62.398 63.100 -0.063 0.000 0.835 70 P CB 0.007 31.765 31.700 0.096 0.000 0.948 71 F N 2.500 122.420 119.950 -0.051 0.000 3.067 71 F HA -0.245 4.283 4.527 0.002 0.000 0.279 71 F C 1.264 177.028 175.800 -0.060 0.000 0.945 71 F CA 0.317 58.288 58.000 -0.048 0.000 0.948 71 F CB -1.854 37.125 39.000 -0.034 0.000 0.898 71 F HN 0.296 nan 8.300 nan 0.000 0.746 72 M N -2.457 117.158 119.600 0.025 0.000 2.856 72 M HA -0.298 4.184 4.480 0.003 0.000 0.189 72 M C 0.998 177.299 176.300 0.003 0.000 0.612 72 M CA 0.968 56.261 55.300 -0.011 0.000 0.673 72 M CB -2.085 30.511 32.600 -0.007 0.000 2.440 72 M HN 0.537 nan 8.290 nan 0.000 0.437 73 L N -1.319 119.928 121.223 0.039 0.000 2.558 73 L HA 0.048 4.389 4.340 0.003 0.000 0.225 73 L C 1.205 178.090 176.870 0.025 0.000 1.128 73 L CA 0.199 55.060 54.840 0.035 0.000 0.868 73 L CB -0.198 41.903 42.059 0.070 0.000 1.006 73 L HN 0.301 nan 8.230 nan 0.000 0.454 74 N N -0.051 118.654 118.700 0.009 0.000 2.458 74 N HA 0.016 4.758 4.740 0.003 0.000 0.271 74 N C -0.392 175.113 175.510 -0.007 0.000 1.210 74 N CA -0.500 52.555 53.050 0.009 0.000 0.978 74 N CB 0.598 39.089 38.487 0.006 0.000 1.206 74 N HN -0.108 nan 8.380 nan 0.000 0.536 75 D N 0.007 120.405 120.400 -0.004 0.000 3.061 75 D HA -0.108 4.534 4.640 0.003 0.000 0.226 75 D C 0.505 176.771 176.300 -0.057 0.000 1.168 75 D CA 0.752 54.735 54.000 -0.029 0.000 0.822 75 D CB 0.246 41.039 40.800 -0.012 0.000 1.152 75 D HN 0.442 nan 8.370 nan 0.000 0.555 76 T N 3.774 118.257 114.554 -0.118 0.000 2.822 76 T HA -0.230 4.121 4.350 0.003 0.000 0.270 76 T C 1.750 176.334 174.700 -0.194 0.000 1.064 76 T CA 1.433 63.430 62.100 -0.172 0.000 1.131 76 T CB -0.003 68.705 68.868 -0.266 0.000 0.858 76 T HN 0.537 nan 8.240 nan 0.000 0.483 77 Q N -0.075 119.607 119.800 -0.196 0.000 2.119 77 Q HA -0.044 4.298 4.340 0.003 0.000 0.201 77 Q C 2.501 178.566 176.000 0.107 0.000 0.972 77 Q CA 1.050 56.832 55.803 -0.036 0.000 0.847 77 Q CB -0.147 28.617 28.738 0.043 0.000 0.903 77 Q HN 0.372 nan 8.270 nan 0.000 0.433 78 V N 1.527 121.484 119.914 0.071 0.000 2.488 78 V HA -0.198 3.923 4.120 0.003 0.000 0.246 78 V C 1.616 177.796 176.094 0.142 0.000 1.046 78 V CA 1.365 63.730 62.300 0.110 0.000 1.053 78 V CB -0.502 31.384 31.823 0.106 0.000 0.679 78 V HN 0.384 nan 8.190 nan 0.000 0.458 79 N N 0.419 119.164 118.700 0.076 0.000 2.205 79 N HA -0.158 4.584 4.740 0.003 0.000 0.186 79 N C 1.828 177.397 175.510 0.098 0.000 1.015 79 N CA 1.940 55.025 53.050 0.058 0.000 0.862 79 N CB -0.595 37.875 38.487 -0.028 0.000 0.986 79 N HN 0.454 nan 8.380 nan 0.000 0.429 80 T N 1.311 115.901 114.554 0.061 0.000 2.867 80 T HA -0.059 4.292 4.350 0.003 0.000 0.268 80 T C 1.626 176.255 174.700 -0.119 0.000 1.057 80 T CA 0.884 63.004 62.100 0.034 0.000 1.136 80 T CB -0.061 68.901 68.868 0.155 0.000 0.874 80 T HN 0.404 nan 8.240 nan 0.000 0.466 81 E N 0.130 120.229 120.200 -0.168 0.000 2.110 81 E HA -0.122 4.229 4.350 0.003 0.000 0.193 81 E C 1.833 178.097 176.600 -0.559 0.000 0.988 81 E CA 0.991 57.057 56.400 -0.557 0.000 0.804 81 E CB -0.251 29.065 29.700 -0.640 0.000 0.745 81 E HN 0.577 nan 8.360 nan 0.000 0.458 82 Y N 0.555 120.669 120.300 -0.310 0.000 2.181 82 Y HA -0.221 4.331 4.550 0.002 0.000 0.288 82 Y C 2.435 178.247 175.900 -0.147 0.000 1.146 82 Y CA 1.395 59.372 58.100 -0.204 0.000 1.164 82 Y CB -0.229 38.166 38.460 -0.107 0.000 0.982 82 Y HN 0.063 nan 8.280 nan 0.000 0.515 83 M N -0.788 118.838 119.600 0.042 0.000 2.099 83 M HA -0.189 4.292 4.480 0.003 0.000 0.262 83 M C 1.936 178.222 176.300 -0.024 0.000 1.067 83 M CA 1.549 56.863 55.300 0.024 0.000 1.124 83 M CB -0.292 32.331 32.600 0.039 0.000 1.353 83 M HN 0.155 nan 8.290 nan 0.000 0.410 84 V N 1.122 120.975 119.914 -0.101 0.000 2.295 84 V HA -0.301 3.821 4.120 0.003 0.000 0.246 84 V C 2.018 178.142 176.094 0.050 0.000 1.049 84 V CA 2.312 64.590 62.300 -0.036 0.000 1.024 84 V CB -1.318 30.448 31.823 -0.096 0.000 0.648 84 V HN 0.584 nan 8.190 nan 0.000 0.447 85 N N 0.467 119.145 118.700 -0.037 0.000 2.061 85 N HA -0.215 4.527 4.740 0.003 0.000 0.193 85 N C 1.756 177.277 175.510 0.018 0.000 1.030 85 N CA 1.905 54.957 53.050 0.003 0.000 0.856 85 N CB -0.378 38.002 38.487 -0.179 0.000 1.023 85 N HN 0.439 nan 8.380 nan 0.000 0.424 86 A N 0.235 123.055 122.820 0.000 0.000 1.877 86 A HA -0.098 4.223 4.320 0.003 0.000 0.216 86 A C 2.322 179.927 177.584 0.035 0.000 1.186 86 A CA 1.329 53.376 52.037 0.017 0.000 0.620 86 A CB -0.815 18.200 19.000 0.024 0.000 0.822 86 A HN 0.406 nan 8.150 nan 0.000 0.443 87 I N -0.621 119.973 120.570 0.039 0.000 2.226 87 I HA -0.213 3.959 4.170 0.003 0.000 0.245 87 I C 2.597 178.754 176.117 0.067 0.000 1.100 87 I CA 1.698 63.027 61.300 0.050 0.000 1.374 87 I CB -0.417 37.601 38.000 0.031 0.000 1.057 87 I HN 0.251 nan 8.210 nan 0.000 0.413 88 T N 0.525 115.115 114.554 0.059 0.000 2.746 88 T HA -0.172 4.180 4.350 0.003 0.000 0.267 88 T C 1.992 176.755 174.700 0.105 0.000 1.039 88 T CA 1.541 63.681 62.100 0.066 0.000 1.142 88 T CB -0.279 68.638 68.868 0.080 0.000 0.866 88 T HN 0.480 nan 8.240 nan 0.000 0.444 89 A N 0.750 123.620 122.820 0.082 0.000 1.968 89 A HA 0.121 4.443 4.320 0.003 0.000 0.217 89 A C 2.205 179.833 177.584 0.074 0.000 1.169 89 A CA 0.975 53.054 52.037 0.069 0.000 0.638 89 A CB -0.536 18.485 19.000 0.036 0.000 0.812 89 A HN 0.492 nan 8.150 nan 0.000 0.446 90 L N -2.558 118.717 121.223 0.086 0.000 2.249 90 L HA -0.022 4.319 4.340 0.003 0.000 0.207 90 L C 2.491 179.439 176.870 0.131 0.000 1.090 90 L CA 1.041 55.929 54.840 0.080 0.000 0.802 90 L CB -0.634 41.463 42.059 0.063 0.000 0.947 90 L HN 0.548 nan 8.230 nan 0.000 0.453 91 Y N 1.415 121.726 120.300 0.018 0.000 2.145 91 Y HA -0.265 4.287 4.550 0.002 0.000 0.286 91 Y C 2.545 178.455 175.900 0.017 0.000 1.145 91 Y CA 1.528 59.640 58.100 0.020 0.000 1.148 91 Y CB -0.175 38.298 38.460 0.022 0.000 0.981 91 Y HN 0.072 nan 8.280 nan 0.000 0.507 92 A N 0.424 123.388 122.820 0.240 0.000 1.858 92 A HA -0.121 4.201 4.320 0.003 0.000 0.216 92 A C 2.455 180.045 177.584 0.011 0.000 1.190 92 A CA 1.780 53.877 52.037 0.100 0.000 0.617 92 A CB -1.819 17.257 19.000 0.126 0.000 0.827 92 A HN 0.613 nan 8.150 nan 0.000 0.443 93 G N -0.524 108.295 108.800 0.032 0.000 2.501 93 G HA2 -0.109 3.853 3.960 0.003 0.000 0.220 93 G HA3 -0.109 3.853 3.960 0.003 0.000 0.220 93 G C 1.418 176.311 174.900 -0.011 0.000 1.114 93 G CA 1.620 46.725 45.100 0.008 0.000 0.757 93 G HN 1.049 nan 8.290 nan 0.000 0.559 94 S N -1.415 114.268 115.700 -0.028 0.000 2.602 94 S HA 0.459 4.931 4.470 0.003 0.000 0.240 94 S C 1.169 175.712 174.600 -0.094 0.000 0.992 94 S CA 0.637 58.812 58.200 -0.042 0.000 0.971 94 S CB 0.274 63.464 63.200 -0.018 0.000 0.855 94 S HN 1.469 nan 8.310 nan 0.000 0.481 95 G N 2.530 111.258 108.800 -0.120 0.000 2.248 95 G HA2 -0.242 3.720 3.960 0.003 0.000 0.252 95 G HA3 -0.242 3.720 3.960 0.003 0.000 0.252 95 G C 0.095 174.815 174.900 -0.299 0.000 1.085 95 G CA -0.343 44.665 45.100 -0.154 0.000 0.845 95 G HN 0.570 nan 8.290 nan 0.000 0.494 96 N N -1.049 117.341 118.700 -0.515 0.000 2.727 96 N HA -0.173 4.568 4.740 0.003 0.000 0.249 96 N C -0.198 174.586 175.510 -1.210 0.000 1.048 96 N CA 1.497 53.803 53.050 -1.240 0.000 0.714 96 N CB -0.937 37.192 38.487 -0.598 0.000 0.959 96 N HN 0.740 nan 8.380 nan 0.000 0.544 97 N N 1.097 119.352 118.700 -0.742 0.000 2.430 97 N HA 0.215 4.956 4.740 0.003 0.000 0.292 97 N C 0.291 175.805 175.510 0.007 0.000 1.051 97 N CA -0.351 52.535 53.050 -0.273 0.000 0.917 97 N CB 1.548 39.962 38.487 -0.122 0.000 1.164 97 N HN 0.095 nan 8.380 nan 0.000 0.484 98 K N 1.115 121.622 120.400 0.177 0.000 2.336 98 K HA 0.256 4.577 4.320 0.003 0.000 0.262 98 K C -0.097 176.601 176.600 0.163 0.000 0.992 98 K CA 0.014 56.456 56.287 0.258 0.000 0.927 98 K CB 0.450 33.050 32.500 0.167 0.000 0.956 98 K HN 0.452 nan 8.250 nan 0.000 0.495 99 L N -1.178 120.128 121.223 0.139 0.000 2.434 99 L HA 0.639 4.981 4.340 0.003 0.000 0.260 99 L C -2.842 174.053 176.870 0.042 0.000 0.983 99 L CA -2.480 52.416 54.840 0.094 0.000 0.820 99 L CB 2.127 44.242 42.059 0.094 0.000 1.361 99 L HN 0.389 nan 8.230 nan 0.000 0.410 100 P HA 0.262 nan 4.420 nan 0.000 0.284 100 P C -1.042 176.201 177.300 -0.095 0.000 1.253 100 P CA -0.311 62.747 63.100 -0.070 0.000 0.800 100 P CB 1.981 33.591 31.700 -0.149 0.000 0.961 101 V N 4.648 124.509 119.914 -0.089 0.000 2.448 101 V HA 0.393 4.515 4.120 0.003 0.000 0.295 101 V C 0.269 176.287 176.094 -0.128 0.000 1.025 101 V CA -0.702 61.550 62.300 -0.079 0.000 0.859 101 V CB 1.569 33.380 31.823 -0.021 0.000 0.988 101 V HN 0.471 nan 8.190 nan 0.000 0.431 102 L N 5.545 126.671 121.223 -0.163 0.000 2.356 102 L HA 0.857 5.198 4.340 0.003 0.000 0.277 102 L C 0.139 176.956 176.870 -0.088 0.000 0.996 102 L CA 0.181 54.897 54.840 -0.208 0.000 0.822 102 L CB 2.034 43.862 42.059 -0.386 0.000 1.256 102 L HN 0.916 nan 8.230 nan 0.000 0.413 103 T N 0.341 114.943 114.554 0.079 0.000 2.907 103 T HA 0.615 4.967 4.350 0.003 0.000 0.290 103 T C -1.519 173.506 174.700 0.541 0.000 1.066 103 T CA -0.640 61.632 62.100 0.287 0.000 1.012 103 T CB 1.756 70.730 68.868 0.177 0.000 1.184 103 T HN 0.607 nan 8.240 nan 0.000 0.522 104 W N 0.943 122.450 121.300 0.345 0.000 3.042 104 W HA 0.600 5.262 4.660 0.002 0.000 0.337 104 W C 0.636 177.227 176.519 0.120 0.000 1.086 104 W CA 0.235 57.724 57.345 0.240 0.000 1.236 104 W CB 1.357 30.925 29.460 0.180 0.000 1.381 104 W HN 1.193 nan 8.180 nan 0.000 0.472 105 S N 1.818 117.251 115.700 -0.446 0.000 4.150 105 S HA -0.450 4.021 4.470 0.003 0.000 0.551 105 S C 1.552 175.999 174.600 -0.255 0.000 1.874 105 S CA 2.261 60.169 58.200 -0.487 0.000 4.241 105 S CB -1.492 61.142 63.200 -0.943 0.000 0.292 105 S HN 0.846 nan 8.310 nan 0.000 0.469 106 Q N 1.146 120.799 119.800 -0.244 0.000 2.224 106 Q HA -0.018 4.324 4.340 0.003 0.000 0.203 106 Q C 2.173 178.142 176.000 -0.052 0.000 0.970 106 Q CA 1.597 57.318 55.803 -0.137 0.000 0.865 106 Q CB -0.959 27.703 28.738 -0.127 0.000 0.922 106 Q HN 0.786 nan 8.270 nan 0.000 0.445 107 G N 0.010 108.806 108.800 -0.007 0.000 2.475 107 G HA2 -0.262 3.700 3.960 0.003 0.000 0.220 107 G HA3 -0.262 3.700 3.960 0.003 0.000 0.220 107 G C 1.237 176.197 174.900 0.099 0.000 1.125 107 G CA 0.824 45.978 45.100 0.091 0.000 0.755 107 G HN 0.520 nan 8.290 nan 0.000 0.565 108 G N 0.625 109.456 108.800 0.051 0.000 2.403 108 G HA2 -0.053 3.908 3.960 0.003 0.000 0.216 108 G HA3 -0.053 3.908 3.960 0.003 0.000 0.216 108 G C 1.711 176.716 174.900 0.176 0.000 1.154 108 G CA 0.922 46.063 45.100 0.068 0.000 0.784 108 G HN 0.436 nan 8.290 nan 0.000 0.538 109 L N 0.854 122.122 121.223 0.076 0.000 2.046 109 L HA 0.043 4.385 4.340 0.003 0.000 0.208 109 L C 2.786 179.810 176.870 0.256 0.000 1.077 109 L CA 1.379 56.345 54.840 0.211 0.000 0.747 109 L CB -0.495 41.611 42.059 0.078 0.000 0.896 109 L HN 0.055 nan 8.230 nan 0.000 0.432 110 V N 0.230 120.241 119.914 0.162 0.000 2.295 110 V HA -0.301 3.821 4.120 0.003 0.000 0.246 110 V C 2.838 179.074 176.094 0.236 0.000 1.049 110 V CA 1.689 64.095 62.300 0.175 0.000 1.024 110 V CB -1.236 30.647 31.823 0.100 0.000 0.648 110 V HN 0.638 nan 8.190 nan 0.000 0.447 111 A N -0.714 122.224 122.820 0.197 0.000 1.883 111 A HA -0.329 3.993 4.320 0.003 0.000 0.217 111 A C 2.158 179.857 177.584 0.192 0.000 1.186 111 A CA 2.386 54.523 52.037 0.168 0.000 0.624 111 A CB -0.589 18.495 19.000 0.139 0.000 0.822 111 A HN 0.540 nan 8.150 nan 0.000 0.444 112 Q N -1.281 118.669 119.800 0.250 0.000 2.079 112 Q HA -0.147 4.195 4.340 0.003 0.000 0.200 112 Q C 1.897 178.048 176.000 0.251 0.000 0.974 112 Q CA 1.619 57.537 55.803 0.191 0.000 0.840 112 Q CB -0.401 28.441 28.738 0.174 0.000 0.898 112 Q HN 0.809 nan 8.270 nan 0.000 0.430 113 W N -0.016 121.394 121.300 0.184 0.000 2.388 113 W HA -0.050 4.612 4.660 0.003 0.000 0.294 113 W C 1.506 178.236 176.519 0.351 0.000 1.212 113 W CA 1.696 59.222 57.345 0.302 0.000 1.271 113 W CB -0.412 29.241 29.460 0.321 0.000 1.126 113 W HN 0.300 nan 8.180 nan 0.000 0.535 114 G N 0.812 109.878 108.800 0.444 0.000 2.408 114 G HA2 -0.191 3.771 3.960 0.003 0.000 0.215 114 G HA3 -0.191 3.771 3.960 0.003 0.000 0.215 114 G C 1.638 176.671 174.900 0.222 0.000 1.156 114 G CA 0.622 45.908 45.100 0.310 0.000 0.793 114 G HN 0.225 nan 8.290 nan 0.000 0.535 115 L N 0.521 121.815 121.223 0.119 0.000 2.217 115 L HA -0.022 4.320 4.340 0.003 0.000 0.211 115 L C 3.061 179.888 176.870 -0.072 0.000 1.107 115 L CA 1.160 56.017 54.840 0.027 0.000 0.783 115 L CB -0.293 41.767 42.059 0.001 0.000 0.919 115 L HN 0.153 nan 8.230 nan 0.000 0.442 116 T N -0.795 113.667 114.554 -0.154 0.000 2.809 116 T HA -0.063 4.289 4.350 0.003 0.000 0.260 116 T C 1.228 175.537 174.700 -0.652 0.000 1.039 116 T CA 1.308 63.124 62.100 -0.473 0.000 1.141 116 T CB -0.134 68.314 68.868 -0.701 0.000 0.869 116 T HN 0.130 nan 8.240 nan 0.000 0.437 117 F N -0.421 119.395 119.950 -0.223 0.000 2.727 117 F HA 0.405 4.934 4.527 0.003 0.000 0.302 117 F C -0.024 175.506 175.800 -0.450 0.000 1.097 117 F CA -0.528 57.263 58.000 -0.348 0.000 1.330 117 F CB 0.271 38.971 39.000 -0.501 0.000 1.084 117 F HN 0.023 nan 8.300 nan 0.000 0.578 118 F N 0.596 120.489 119.950 -0.094 0.000 2.550 118 F HA 0.388 4.917 4.527 0.003 0.000 0.348 118 F C -1.902 173.851 175.800 -0.079 0.000 1.219 118 F CA -3.084 54.873 58.000 -0.071 0.000 1.203 118 F CB 0.519 39.526 39.000 0.013 0.000 1.436 118 F HN -0.199 nan 8.300 nan 0.000 0.541 119 P HA -0.241 nan 4.420 nan 0.000 0.218 119 P C 1.804 179.084 177.300 -0.034 0.000 1.146 119 P CA 1.841 64.909 63.100 -0.054 0.000 0.820 119 P CB 0.121 31.767 31.700 -0.091 0.000 0.778 120 S N 0.261 115.952 115.700 -0.014 0.000 2.383 120 S HA -0.185 4.286 4.470 0.003 0.000 0.229 120 S C 1.868 176.433 174.600 -0.058 0.000 1.030 120 S CA 1.451 59.630 58.200 -0.034 0.000 1.002 120 S CB -1.718 61.471 63.200 -0.019 0.000 0.829 120 S HN 0.372 nan 8.310 nan 0.000 0.467 121 I N -1.179 119.384 120.570 -0.012 0.000 3.428 121 I HA 0.182 4.354 4.170 0.003 0.000 0.286 121 I C 2.205 178.289 176.117 -0.055 0.000 1.287 121 I CA 0.120 61.394 61.300 -0.043 0.000 1.396 121 I CB -0.303 37.705 38.000 0.012 0.000 1.062 121 I HN 0.068 nan 8.210 nan 0.000 0.471 122 R N 1.741 122.213 120.500 -0.046 0.000 2.193 122 R HA -0.061 4.280 4.340 0.003 0.000 0.229 122 R C 1.979 178.247 176.300 -0.053 0.000 1.110 122 R CA 1.608 57.681 56.100 -0.045 0.000 0.988 122 R CB -0.258 30.013 30.300 -0.048 0.000 0.871 122 R HN 0.600 nan 8.270 nan 0.000 0.458 123 S N -0.248 115.402 115.700 -0.083 0.000 2.556 123 S HA 0.154 4.626 4.470 0.003 0.000 0.216 123 S C 1.158 175.685 174.600 -0.121 0.000 0.970 123 S CA -0.152 58.000 58.200 -0.080 0.000 0.912 123 S CB 0.418 63.565 63.200 -0.089 0.000 0.790 123 S HN 0.238 nan 8.310 nan 0.000 0.504 124 K N 0.762 121.059 120.400 -0.172 0.000 2.365 124 K HA 0.270 4.592 4.320 0.003 0.000 0.195 124 K C -0.281 176.332 176.600 0.022 0.000 1.079 124 K CA 0.143 56.317 56.287 -0.188 0.000 0.979 124 K CB 0.486 32.739 32.500 -0.413 0.000 0.929 124 K HN 0.161 nan 8.250 nan 0.000 0.523 125 V N 2.997 122.910 119.914 -0.002 0.000 2.432 125 V HA -0.027 4.095 4.120 0.003 0.000 0.271 125 V C 0.806 176.914 176.094 0.024 0.000 1.046 125 V CA 0.152 62.464 62.300 0.019 0.000 0.945 125 V CB 1.250 33.076 31.823 0.004 0.000 0.992 125 V HN 0.162 nan 8.190 nan 0.000 0.471 126 D N 4.006 124.428 120.400 0.037 0.000 2.137 126 D HA -0.008 4.633 4.640 0.003 0.000 0.202 126 D C 0.890 177.194 176.300 0.007 0.000 0.970 126 D CA 1.097 55.117 54.000 0.034 0.000 0.837 126 D CB 0.417 41.248 40.800 0.051 0.000 0.981 126 D HN 0.732 nan 8.370 nan 0.000 0.475 127 R N -1.463 119.031 120.500 -0.011 0.000 2.712 127 R HA 0.482 4.823 4.340 0.003 0.000 0.272 127 R C -2.017 174.252 176.300 -0.051 0.000 1.032 127 R CA -0.998 55.083 56.100 -0.032 0.000 0.874 127 R CB 0.529 30.806 30.300 -0.038 0.000 1.256 127 R HN 0.056 nan 8.270 nan 0.000 0.468 128 L N 1.603 122.789 121.223 -0.062 0.000 2.376 128 L HA 0.529 4.871 4.340 0.003 0.000 0.275 128 L C -1.282 175.514 176.870 -0.123 0.000 0.987 128 L CA -0.787 54.011 54.840 -0.071 0.000 0.828 128 L CB 1.836 43.879 42.059 -0.028 0.000 1.249 128 L HN 0.833 nan 8.230 nan 0.000 0.409 129 M N 5.887 125.371 119.600 -0.192 0.000 2.055 129 M HA 0.744 5.225 4.480 0.003 0.000 0.346 129 M C -0.924 175.129 176.300 -0.412 0.000 1.074 129 M CA -0.377 54.720 55.300 -0.338 0.000 1.009 129 M CB 0.772 33.133 32.600 -0.398 0.000 1.423 129 M HN 0.694 nan 8.290 nan 0.000 0.410 130 A N 5.128 127.722 122.820 -0.376 0.000 2.258 130 A HA 0.729 5.051 4.320 0.003 0.000 0.316 130 A C -1.391 175.977 177.584 -0.361 0.000 1.279 130 A CA -0.458 51.427 52.037 -0.254 0.000 0.876 130 A CB 0.061 19.038 19.000 -0.038 0.000 1.170 130 A HN 0.724 nan 8.150 nan 0.000 0.520 131 F N 2.162 122.166 119.950 0.091 0.000 2.405 131 F HA 0.496 5.025 4.527 0.003 0.000 0.355 131 F C 1.220 177.132 175.800 0.186 0.000 1.121 131 F CA 0.458 58.560 58.000 0.170 0.000 1.112 131 F CB 1.445 40.580 39.000 0.225 0.000 1.126 131 F HN 0.957 nan 8.300 nan 0.000 0.481 132 A N 3.233 126.219 122.820 0.275 0.000 2.640 132 A HA -0.180 4.141 4.320 0.003 0.000 0.300 132 A C -2.493 175.085 177.584 -0.010 0.000 1.499 132 A CA -0.312 51.823 52.037 0.163 0.000 0.759 132 A CB -2.105 16.990 19.000 0.159 0.000 1.048 132 A HN 0.369 nan 8.150 nan 0.000 0.450 133 P HA 0.327 nan 4.420 nan 0.000 0.275 133 P C -0.664 176.321 177.300 -0.525 0.000 1.227 133 P CA 0.091 62.911 63.100 -0.466 0.000 0.781 133 P CB 0.848 32.037 31.700 -0.851 0.000 0.906 134 D N 2.454 122.603 120.400 -0.418 0.000 2.590 134 D HA 0.058 4.700 4.640 0.003 0.000 0.280 134 D C 0.208 176.411 176.300 -0.161 0.000 1.197 134 D CA -0.686 53.165 54.000 -0.249 0.000 0.967 134 D CB -0.392 40.316 40.800 -0.154 0.000 0.987 134 D HN 0.206 nan 8.370 nan 0.000 0.508 135 Y N 0.962 121.263 120.300 0.001 0.000 2.497 135 Y HA -0.000 4.551 4.550 0.003 0.000 0.292 135 Y C 1.857 177.792 175.900 0.058 0.000 1.137 135 Y CA 0.582 58.708 58.100 0.044 0.000 1.285 135 Y CB 0.022 38.507 38.460 0.042 0.000 0.991 135 Y HN 0.132 nan 8.280 nan 0.000 0.556 136 K N -0.427 120.066 120.400 0.156 0.000 2.387 136 K HA 0.365 4.687 4.320 0.003 0.000 0.203 136 K C 1.017 177.655 176.600 0.063 0.000 1.030 136 K CA 0.514 56.870 56.287 0.115 0.000 1.099 136 K CB 0.679 33.233 32.500 0.090 0.000 0.863 136 K HN 0.315 nan 8.250 nan 0.000 0.529 137 G N 1.362 110.180 108.800 0.031 0.000 2.584 137 G HA2 -0.261 3.701 3.960 0.003 0.000 0.229 137 G HA3 -0.261 3.701 3.960 0.003 0.000 0.229 137 G C -0.632 174.246 174.900 -0.036 0.000 1.320 137 G CA -0.154 44.940 45.100 -0.010 0.000 0.891 137 G HN 0.142 nan 8.290 nan 0.000 0.573 138 T N -0.893 113.631 114.554 -0.051 0.000 2.921 138 T HA 0.560 4.911 4.350 0.003 0.000 0.297 138 T C 1.474 176.142 174.700 -0.054 0.000 1.013 138 T CA 0.738 62.801 62.100 -0.062 0.000 0.990 138 T CB 1.361 70.168 68.868 -0.100 0.000 1.023 138 T HN 2.006 nan 8.240 nan 0.000 0.447 139 V N 4.378 124.268 119.914 -0.040 0.000 2.970 139 V HA 0.111 4.232 4.120 0.003 0.000 0.260 139 V C 1.933 177.997 176.094 -0.050 0.000 1.100 139 V CA 1.132 63.412 62.300 -0.034 0.000 1.122 139 V CB -0.981 30.831 31.823 -0.018 0.000 0.721 139 V HN 0.846 nan 8.190 nan 0.000 0.483 140 L N 0.636 121.820 121.223 -0.064 0.000 2.465 140 L HA 0.178 4.519 4.340 0.003 0.000 0.224 140 L C 2.537 179.348 176.870 -0.098 0.000 1.145 140 L CA 1.048 55.842 54.840 -0.076 0.000 0.834 140 L CB -0.669 41.340 42.059 -0.082 0.000 0.944 140 L HN 0.456 nan 8.230 nan 0.000 0.451 141 A N 0.127 122.879 122.820 -0.113 0.000 2.307 141 A HA 0.256 4.577 4.320 0.003 0.000 0.218 141 A C 2.174 179.663 177.584 -0.158 0.000 1.228 141 A CA 0.581 52.528 52.037 -0.152 0.000 0.857 141 A CB -0.540 18.349 19.000 -0.184 0.000 0.897 141 A HN 0.376 nan 8.150 nan 0.000 0.495 142 G N 1.602 110.336 108.800 -0.110 0.000 2.529 142 G HA2 -0.237 3.725 3.960 0.003 0.000 0.219 142 G HA3 -0.237 3.725 3.960 0.003 0.000 0.219 142 G C -0.172 174.663 174.900 -0.108 0.000 1.177 142 G CA 1.450 46.495 45.100 -0.092 0.000 0.773 142 G HN 0.479 nan 8.290 nan 0.000 0.573 143 P HA -0.085 nan 4.420 nan 0.000 0.212 143 P C 2.154 179.375 177.300 -0.132 0.000 1.178 143 P CA 0.604 63.648 63.100 -0.093 0.000 0.915 143 P CB -0.152 31.499 31.700 -0.082 0.000 0.788 144 L N -0.239 120.882 121.223 -0.170 0.000 2.123 144 L HA -0.249 4.093 4.340 0.003 0.000 0.217 144 L C 1.517 178.177 176.870 -0.349 0.000 1.081 144 L CA 2.215 56.914 54.840 -0.234 0.000 0.772 144 L CB -1.469 40.429 42.059 -0.268 0.000 0.890 144 L HN 0.116 nan 8.230 nan 0.000 0.437 145 D N -1.265 118.882 120.400 -0.422 0.000 2.201 145 D HA 0.019 4.661 4.640 0.003 0.000 0.209 145 D C 2.170 178.351 176.300 -0.199 0.000 0.961 145 D CA 1.122 54.740 54.000 -0.637 0.000 0.861 145 D CB 0.023 40.318 40.800 -0.842 0.000 0.997 145 D HN 0.256 nan 8.370 nan 0.000 0.486 146 A N 0.966 123.728 122.820 -0.097 0.000 2.019 146 A HA -0.072 4.250 4.320 0.003 0.000 0.219 146 A C 2.192 179.774 177.584 -0.003 0.000 1.164 146 A CA 0.769 52.805 52.037 -0.001 0.000 0.644 146 A CB -0.671 18.322 19.000 -0.012 0.000 0.805 146 A HN 0.192 nan 8.150 nan 0.000 0.449 147 L N -1.569 119.618 121.223 -0.061 0.000 2.492 147 L HA 0.108 4.450 4.340 0.003 0.000 0.223 147 L C 1.803 178.661 176.870 -0.020 0.000 1.132 147 L CA 0.372 55.184 54.840 -0.048 0.000 0.850 147 L CB -0.432 41.580 42.059 -0.079 0.000 0.966 147 L HN 0.503 nan 8.230 nan 0.000 0.454 148 A N 0.158 122.977 122.820 -0.002 0.000 2.744 148 A HA -0.184 4.138 4.320 0.003 0.000 0.300 148 A C 0.822 178.464 177.584 0.096 0.000 1.512 148 A CA 1.071 53.206 52.037 0.163 0.000 0.851 148 A CB -2.226 16.916 19.000 0.236 0.000 0.987 148 A HN 0.268 nan 8.150 nan 0.000 0.507 149 V N -1.389 118.506 119.914 -0.032 0.000 2.908 149 V HA 0.484 4.605 4.120 0.003 0.000 0.369 149 V C 0.459 176.509 176.094 -0.073 0.000 1.259 149 V CA 0.307 62.591 62.300 -0.027 0.000 1.406 149 V CB -0.001 31.789 31.823 -0.055 0.000 1.475 149 V HN 0.524 nan 8.190 nan 0.000 0.587 150 S N 1.682 117.359 115.700 -0.039 0.000 2.502 150 S HA 0.818 5.289 4.470 0.003 0.000 0.304 150 S C 0.443 175.105 174.600 0.104 0.000 1.097 150 S CA -0.296 57.819 58.200 -0.142 0.000 1.045 150 S CB 1.863 64.656 63.200 -0.677 0.000 1.019 150 S HN 0.795 nan 8.310 nan 0.000 0.481 151 A N 4.280 127.126 122.820 0.044 0.000 2.466 151 A HA 0.418 4.739 4.320 0.003 0.000 0.238 151 A C -1.195 176.508 177.584 0.199 0.000 1.074 151 A CA -0.992 51.105 52.037 0.100 0.000 0.774 151 A CB -0.404 18.617 19.000 0.036 0.000 1.015 151 A HN 0.553 nan 8.150 nan 0.000 0.498 152 P HA -0.240 nan 4.420 nan 0.000 0.216 152 P C 1.514 178.909 177.300 0.159 0.000 1.157 152 P CA 2.430 65.648 63.100 0.196 0.000 0.880 152 P CB -0.218 31.526 31.700 0.074 0.000 0.791 153 S N -1.651 114.086 115.700 0.062 0.000 2.555 153 S HA -0.020 4.452 4.470 0.003 0.000 0.230 153 S C 1.872 176.463 174.600 -0.014 0.000 0.978 153 S CA 0.563 58.765 58.200 0.003 0.000 0.934 153 S CB -1.317 61.862 63.200 -0.035 0.000 0.766 153 S HN -0.040 nan 8.310 nan 0.000 0.533 154 V N -0.090 119.815 119.914 -0.015 0.000 2.535 154 V HA 0.024 4.146 4.120 0.003 0.000 0.246 154 V C 2.080 178.096 176.094 -0.129 0.000 1.045 154 V CA 1.171 63.400 62.300 -0.119 0.000 1.058 154 V CB -0.865 30.839 31.823 -0.197 0.000 0.689 154 V HN 0.594 nan 8.190 nan 0.000 0.461 155 W N 0.485 121.751 121.300 -0.056 0.000 2.381 155 W HA -0.155 4.507 4.660 0.002 0.000 0.301 155 W C 2.657 179.144 176.519 -0.054 0.000 1.205 155 W CA 1.290 58.606 57.345 -0.048 0.000 1.285 155 W CB -0.316 29.119 29.460 -0.043 0.000 1.133 155 W HN 0.216 nan 8.180 nan 0.000 0.521 156 Q N -0.286 119.621 119.800 0.177 0.000 2.291 156 Q HA -0.181 4.161 4.340 0.003 0.000 0.205 156 Q C 1.626 177.629 176.000 0.005 0.000 0.970 156 Q CA 0.982 56.814 55.803 0.049 0.000 0.876 156 Q CB -0.294 28.419 28.738 -0.042 0.000 0.935 156 Q HN 0.456 nan 8.270 nan 0.000 0.455 157 Q N -0.042 119.748 119.800 -0.018 0.000 2.246 157 Q HA 0.093 4.435 4.340 0.003 0.000 0.202 157 Q C -0.406 175.567 176.000 -0.044 0.000 0.883 157 Q CA 0.039 55.816 55.803 -0.044 0.000 0.952 157 Q CB 0.910 29.598 28.738 -0.084 0.000 1.078 157 Q HN 0.103 nan 8.270 nan 0.000 0.493 158 T N 1.414 115.955 114.554 -0.023 0.000 2.771 158 T HA 0.133 4.485 4.350 0.003 0.000 0.291 158 T C 0.089 174.796 174.700 0.012 0.000 0.954 158 T CA -0.238 61.844 62.100 -0.030 0.000 1.045 158 T CB 1.294 70.135 68.868 -0.045 0.000 0.917 158 T HN 0.014 nan 8.240 nan 0.000 0.484 159 T N 3.347 117.904 114.554 0.005 0.000 2.800 159 T HA 0.329 4.681 4.350 0.003 0.000 0.283 159 T C 1.481 176.207 174.700 0.044 0.000 0.999 159 T CA 1.230 63.347 62.100 0.028 0.000 1.176 159 T CB -0.019 68.859 68.868 0.017 0.000 0.973 159 T HN 1.007 nan 8.240 nan 0.000 0.519 160 G N 2.760 111.598 108.800 0.063 0.000 2.201 160 G HA2 -0.248 3.714 3.960 0.003 0.000 0.212 160 G HA3 -0.248 3.714 3.960 0.003 0.000 0.212 160 G C 0.396 175.348 174.900 0.087 0.000 0.994 160 G CA -0.022 45.121 45.100 0.071 0.000 0.644 160 G HN 1.141 nan 8.290 nan 0.000 0.508 161 S N 0.312 116.069 115.700 0.094 0.000 2.589 161 S HA 0.666 5.137 4.470 0.003 0.000 0.265 161 S C 1.813 176.475 174.600 0.103 0.000 1.342 161 S CA 0.609 58.873 58.200 0.106 0.000 1.005 161 S CB 1.640 64.902 63.200 0.103 0.000 0.909 161 S HN 1.681 nan 8.310 nan 0.000 0.555 162 A N 1.142 124.016 122.820 0.090 0.000 1.898 162 A HA -0.001 4.321 4.320 0.003 0.000 0.216 162 A C 2.064 179.739 177.584 0.152 0.000 1.181 162 A CA 1.379 53.476 52.037 0.101 0.000 0.620 162 A CB -1.015 18.023 19.000 0.063 0.000 0.819 162 A HN 0.917 nan 8.150 nan 0.000 0.442 163 L N 0.193 121.479 121.223 0.105 0.000 1.989 163 L HA -0.196 4.146 4.340 0.003 0.000 0.211 163 L C 2.895 179.924 176.870 0.265 0.000 1.071 163 L CA 2.610 57.512 54.840 0.104 0.000 0.749 163 L CB -0.511 41.442 42.059 -0.176 0.000 0.890 163 L HN 0.597 nan 8.230 nan 0.000 0.431 164 T N -5.116 109.547 114.554 0.182 0.000 2.915 164 T HA -0.141 4.210 4.350 0.003 0.000 0.269 164 T C 1.715 176.560 174.700 0.241 0.000 1.071 164 T CA 1.491 63.724 62.100 0.222 0.000 1.132 164 T CB -0.857 68.100 68.868 0.149 0.000 0.878 164 T HN 0.330 nan 8.240 nan 0.000 0.479 165 T N 2.128 116.810 114.554 0.212 0.000 2.708 165 T HA 0.103 4.455 4.350 0.003 0.000 0.266 165 T C 2.492 177.343 174.700 0.251 0.000 1.037 165 T CA 1.247 63.465 62.100 0.196 0.000 1.146 165 T CB -0.778 68.186 68.868 0.161 0.000 0.865 165 T HN 0.593 nan 8.240 nan 0.000 0.435 166 A N 1.219 124.241 122.820 0.335 0.000 1.902 166 A HA -0.023 4.298 4.320 0.003 0.000 0.217 166 A C 2.243 180.039 177.584 0.353 0.000 1.181 166 A CA 1.322 53.607 52.037 0.413 0.000 0.623 166 A CB -0.853 18.445 19.000 0.496 0.000 0.818 166 A HN 0.408 nan 8.150 nan 0.000 0.443 167 L N -0.090 121.411 121.223 0.462 0.000 2.012 167 L HA -0.153 4.189 4.340 0.003 0.000 0.210 167 L C 2.517 179.458 176.870 0.117 0.000 1.073 167 L CA 2.544 57.575 54.840 0.318 0.000 0.748 167 L CB -0.530 41.812 42.059 0.473 0.000 0.891 167 L HN 0.499 nan 8.230 nan 0.000 0.431 168 R N -0.839 119.754 120.500 0.156 0.000 2.066 168 R HA -0.147 4.195 4.340 0.003 0.000 0.232 168 R C 1.963 178.301 176.300 0.062 0.000 1.131 168 R CA 1.604 57.766 56.100 0.103 0.000 0.955 168 R CB -0.273 30.102 30.300 0.126 0.000 0.851 168 R HN 0.428 nan 8.270 nan 0.000 0.432 169 N N 0.522 119.288 118.700 0.109 0.000 2.381 169 N HA -0.102 4.640 4.740 0.003 0.000 0.182 169 N C 1.147 176.677 175.510 0.032 0.000 1.025 169 N CA 1.281 54.411 53.050 0.134 0.000 0.888 169 N CB -0.045 38.594 38.487 0.253 0.000 0.965 169 N HN 0.335 nan 8.380 nan 0.000 0.438 170 A N -0.303 122.351 122.820 -0.277 0.000 2.251 170 A HA 0.414 4.736 4.320 0.003 0.000 0.209 170 A C 1.442 178.750 177.584 -0.460 0.000 1.187 170 A CA 0.740 52.310 52.037 -0.778 0.000 0.823 170 A CB -0.235 17.914 19.000 -1.418 0.000 0.846 170 A HN 0.285 nan 8.150 nan 0.000 0.486 171 G N -2.048 106.606 108.800 -0.243 0.000 2.141 171 G HA2 -0.139 3.823 3.960 0.003 0.000 0.242 171 G HA3 -0.139 3.823 3.960 0.003 0.000 0.242 171 G C 1.043 175.839 174.900 -0.173 0.000 0.982 171 G CA 0.327 45.324 45.100 -0.172 0.000 0.662 171 G HN 1.269 nan 8.290 nan 0.000 0.527 172 G N -0.182 108.498 108.800 -0.200 0.000 2.848 172 G HA2 0.284 4.245 3.960 0.003 0.000 0.208 172 G HA3 0.284 4.245 3.960 0.003 0.000 0.208 172 G C 1.301 176.132 174.900 -0.114 0.000 1.152 172 G CA 0.628 45.622 45.100 -0.176 0.000 0.789 172 G HN 0.599 nan 8.290 nan 0.000 0.531 173 L N 1.103 122.306 121.223 -0.033 0.000 2.645 173 L HA 0.177 4.519 4.340 0.003 0.000 0.234 173 L C 0.345 177.286 176.870 0.117 0.000 1.165 173 L CA 0.129 54.986 54.840 0.028 0.000 0.944 173 L CB -0.038 42.118 42.059 0.162 0.000 1.149 173 L HN 0.020 nan 8.230 nan 0.000 0.446 174 T N -0.666 113.907 114.554 0.031 0.000 2.887 174 T HA 0.257 4.608 4.350 0.003 0.000 0.288 174 T C -0.413 174.254 174.700 -0.053 0.000 1.021 174 T CA -0.591 61.548 62.100 0.065 0.000 1.000 174 T CB 1.918 70.816 68.868 0.051 0.000 1.034 174 T HN 0.181 nan 8.240 nan 0.000 0.467 175 Q N 2.218 121.990 119.800 -0.047 0.000 2.311 175 Q HA 0.318 4.659 4.340 0.003 0.000 0.272 175 Q C 0.023 175.983 176.000 -0.068 0.000 1.012 175 Q CA 0.134 55.888 55.803 -0.080 0.000 0.891 175 Q CB 0.359 29.055 28.738 -0.070 0.000 1.201 175 Q HN 0.667 nan 8.270 nan 0.000 0.391 176 I N 2.531 123.054 120.570 -0.078 0.000 2.810 176 I HA 0.036 4.208 4.170 0.003 0.000 0.262 176 I C 0.450 176.537 176.117 -0.051 0.000 1.131 176 I CA 0.197 61.455 61.300 -0.070 0.000 1.453 176 I CB 0.882 38.832 38.000 -0.083 0.000 1.161 176 I HN 0.688 nan 8.210 nan 0.000 0.444 177 V N -2.959 116.928 119.914 -0.046 0.000 3.046 177 V HA 0.561 4.683 4.120 0.003 0.000 0.316 177 V C -2.770 173.302 176.094 -0.037 0.000 1.104 177 V CA -2.783 59.496 62.300 -0.034 0.000 1.006 177 V CB 0.873 32.681 31.823 -0.025 0.000 1.058 177 V HN -0.153 nan 8.190 nan 0.000 0.440 178 P HA 0.190 nan 4.420 nan 0.000 0.257 178 P C -0.459 176.815 177.300 -0.044 0.000 1.189 178 P CA 0.896 63.977 63.100 -0.033 0.000 0.780 178 P CB -0.016 31.670 31.700 -0.024 0.000 0.772 179 T N 3.011 117.533 114.554 -0.054 0.000 2.824 179 T HA 0.431 4.782 4.350 0.003 0.000 0.282 179 T C -0.174 174.483 174.700 -0.071 0.000 0.993 179 T CA -0.451 61.612 62.100 -0.062 0.000 0.967 179 T CB 0.933 69.764 68.868 -0.061 0.000 0.960 179 T HN 0.082 nan 8.240 nan 0.000 0.441 180 T N 4.322 118.820 114.554 -0.093 0.000 2.770 180 T HA 0.401 4.753 4.350 0.003 0.000 0.283 180 T C -0.165 174.459 174.700 -0.127 0.000 0.988 180 T CA -0.920 61.119 62.100 -0.102 0.000 0.957 180 T CB 0.467 69.261 68.868 -0.123 0.000 0.930 180 T HN 0.404 nan 8.240 nan 0.000 0.443 181 N N 3.561 122.230 118.700 -0.051 0.000 2.469 181 N HA 0.259 5.000 4.740 0.003 0.000 0.253 181 N C -1.150 174.423 175.510 0.105 0.000 0.970 181 N CA -0.638 52.420 53.050 0.014 0.000 0.940 181 N CB 1.704 40.251 38.487 0.099 0.000 1.128 181 N HN 0.401 nan 8.380 nan 0.000 0.503 182 L N 4.837 126.074 121.223 0.023 0.000 2.264 182 L HA 0.456 4.798 4.340 0.003 0.000 0.289 182 L C -1.132 175.960 176.870 0.370 0.000 1.044 182 L CA -0.362 54.564 54.840 0.144 0.000 0.807 182 L CB -0.189 41.909 42.059 0.064 0.000 1.192 182 L HN 0.561 nan 8.230 nan 0.000 0.425 183 Y N 1.886 122.282 120.300 0.159 0.000 2.670 183 Y HA 0.636 5.188 4.550 0.002 0.000 0.334 183 Y C -1.201 174.805 175.900 0.177 0.000 1.185 183 Y CA -1.239 56.963 58.100 0.170 0.000 1.053 183 Y CB 1.169 39.704 38.460 0.125 0.000 1.298 183 Y HN 0.457 nan 8.280 nan 0.000 0.459 184 S N 0.114 116.001 115.700 0.310 0.000 2.482 184 S HA 0.667 5.138 4.470 0.003 0.000 0.303 184 S C 0.629 175.348 174.600 0.198 0.000 1.091 184 S CA -0.112 58.191 58.200 0.171 0.000 1.057 184 S CB 1.311 64.598 63.200 0.145 0.000 1.031 184 S HN 1.246 nan 8.310 nan 0.000 0.485 185 A N 2.772 125.658 122.820 0.111 0.000 2.125 185 A HA 0.014 4.336 4.320 0.003 0.000 0.219 185 A C 1.650 179.288 177.584 0.091 0.000 1.156 185 A CA 1.742 53.849 52.037 0.117 0.000 0.671 185 A CB -0.807 18.236 19.000 0.071 0.000 0.794 185 A HN 0.979 nan 8.150 nan 0.000 0.459 186 T N -2.396 112.199 114.554 0.069 0.000 3.251 186 T HA 0.162 4.514 4.350 0.003 0.000 0.259 186 T C -0.025 174.715 174.700 0.067 0.000 0.998 186 T CA -0.307 61.818 62.100 0.042 0.000 0.905 186 T CB -0.288 68.575 68.868 -0.008 0.000 1.067 186 T HN 0.243 nan 8.240 nan 0.000 0.569 187 D N 3.093 123.563 120.400 0.116 0.000 2.401 187 D HA -0.025 4.617 4.640 0.003 0.000 0.254 187 D C 1.273 177.621 176.300 0.080 0.000 1.192 187 D CA 0.059 54.150 54.000 0.152 0.000 0.885 187 D CB 1.008 41.934 40.800 0.211 0.000 1.147 187 D HN 0.574 nan 8.370 nan 0.000 0.478 188 E N 4.635 124.875 120.200 0.066 0.000 2.489 188 E HA -0.069 4.282 4.350 0.003 0.000 0.193 188 E C 1.071 177.638 176.600 -0.056 0.000 1.057 188 E CA 0.302 56.706 56.400 0.008 0.000 0.866 188 E CB 0.297 30.005 29.700 0.013 0.000 0.916 188 E HN 0.483 nan 8.360 nan 0.000 0.500 189 I N 0.580 121.079 120.570 -0.117 0.000 3.194 189 I HA 0.107 4.279 4.170 0.003 0.000 0.271 189 I C 0.715 176.695 176.117 -0.227 0.000 1.150 189 I CA 0.256 61.389 61.300 -0.279 0.000 1.440 189 I CB 0.424 37.992 38.000 -0.721 0.000 1.276 189 I HN -0.147 nan 8.210 nan 0.000 0.457 190 V N 3.620 123.442 119.914 -0.153 0.000 2.417 190 V HA 0.462 4.584 4.120 0.003 0.000 0.291 190 V C -0.403 175.679 176.094 -0.020 0.000 1.024 190 V CA -0.413 61.836 62.300 -0.085 0.000 0.861 190 V CB 1.706 33.502 31.823 -0.046 0.000 0.985 190 V HN 0.278 nan 8.190 nan 0.000 0.436 191 Q N 4.960 124.743 119.800 -0.028 0.000 2.377 191 Q HA 0.488 4.829 4.340 0.003 0.000 0.279 191 Q C -2.890 173.105 176.000 -0.007 0.000 1.049 191 Q CA -1.705 54.098 55.803 -0.001 0.000 0.825 191 Q CB 3.530 32.267 28.738 -0.002 0.000 1.401 191 Q HN 0.410 nan 8.270 nan 0.000 0.404 192 P HA 0.261 nan 4.420 nan 0.000 0.282 192 P C -0.413 176.915 177.300 0.047 0.000 1.249 192 P CA -0.202 62.914 63.100 0.028 0.000 0.806 192 P CB 1.219 32.933 31.700 0.025 0.000 0.984 193 Q N 1.320 121.179 119.800 0.099 0.000 2.023 193 Q HA 0.107 4.448 4.340 0.003 0.000 0.211 193 Q C 1.132 177.277 176.000 0.242 0.000 0.787 193 Q CA 0.098 56.027 55.803 0.209 0.000 1.035 193 Q CB 0.547 29.445 28.738 0.267 0.000 1.221 193 Q HN 0.418 nan 8.270 nan 0.000 0.443 194 V N -2.255 117.744 119.914 0.141 0.000 3.354 194 V HA 0.073 4.195 4.120 0.003 0.000 0.258 194 V C 1.800 177.947 176.094 0.090 0.000 1.159 194 V CA 1.336 63.699 62.300 0.104 0.000 1.125 194 V CB -0.035 31.827 31.823 0.065 0.000 0.774 194 V HN 0.212 nan 8.190 nan 0.000 0.464 195 S N 0.135 115.890 115.700 0.091 0.000 2.558 195 S HA 0.020 4.491 4.470 0.003 0.000 0.217 195 S C 1.177 175.821 174.600 0.074 0.000 0.975 195 S CA 0.505 58.742 58.200 0.062 0.000 0.912 195 S CB -1.144 62.074 63.200 0.029 0.000 0.776 195 S HN 0.821 nan 8.310 nan 0.000 0.526 196 N N 1.262 120.042 118.700 0.135 0.000 2.714 196 N HA -0.227 4.515 4.740 0.003 0.000 0.252 196 N C -0.233 175.360 175.510 0.137 0.000 1.014 196 N CA 0.588 53.732 53.050 0.157 0.000 0.735 196 N CB -1.129 37.406 38.487 0.081 0.000 0.924 196 N HN 0.832 nan 8.380 nan 0.000 0.540 197 S N -2.160 113.567 115.700 0.045 0.000 2.757 197 S HA 0.480 4.952 4.470 0.003 0.000 0.285 197 S C -2.677 171.416 174.600 -0.846 0.000 1.196 197 S CA -0.832 57.193 58.200 -0.292 0.000 0.856 197 S CB 1.712 64.810 63.200 -0.170 0.000 1.212 197 S HN -0.156 nan 8.310 nan 0.000 0.516 198 P HA 0.062 nan 4.420 nan 0.000 0.223 198 P C 1.118 178.181 177.300 -0.394 0.000 1.144 198 P CA 0.963 63.421 63.100 -1.071 0.000 0.783 198 P CB -0.223 31.140 31.700 -0.561 0.000 0.771 199 L N -1.911 119.170 121.223 -0.236 0.000 2.376 199 L HA -0.015 4.326 4.340 0.003 0.000 0.219 199 L C 0.576 177.419 176.870 -0.045 0.000 1.133 199 L CA 0.481 55.269 54.840 -0.086 0.000 0.816 199 L CB -0.818 41.214 42.059 -0.044 0.000 0.933 199 L HN -0.051 nan 8.230 nan 0.000 0.449 200 D N -0.351 120.023 120.400 -0.043 0.000 2.372 200 D HA -0.045 4.597 4.640 0.003 0.000 0.243 200 D C 1.113 177.383 176.300 -0.050 0.000 1.121 200 D CA 0.182 54.176 54.000 -0.010 0.000 0.898 200 D CB 1.632 42.467 40.800 0.059 0.000 1.202 200 D HN -0.188 nan 8.370 nan 0.000 0.428 201 S N 0.532 116.186 115.700 -0.078 0.000 2.447 201 S HA -0.108 4.363 4.470 0.003 0.000 0.233 201 S C 1.580 176.129 174.600 -0.085 0.000 1.006 201 S CA 0.839 59.007 58.200 -0.053 0.000 0.957 201 S CB 0.131 63.295 63.200 -0.060 0.000 0.773 201 S HN 0.358 nan 8.310 nan 0.000 0.507 202 S N -0.157 115.357 115.700 -0.311 0.000 2.558 202 S HA 0.224 4.695 4.470 0.003 0.000 0.217 202 S C 0.047 174.599 174.600 -0.079 0.000 0.975 202 S CA -0.394 57.581 58.200 -0.375 0.000 0.912 202 S CB -0.132 62.572 63.200 -0.827 0.000 0.776 202 S HN 0.648 nan 8.310 nan 0.000 0.526 203 Y N 2.130 122.317 120.300 -0.188 0.000 2.377 203 Y HA 0.434 4.986 4.550 0.003 0.000 0.330 203 Y C -0.456 175.369 175.900 -0.125 0.000 1.108 203 Y CA -0.293 57.740 58.100 -0.112 0.000 1.308 203 Y CB 0.274 38.639 38.460 -0.158 0.000 1.216 203 Y HN 0.042 nan 8.280 nan 0.000 0.518 204 L N 7.128 128.127 121.223 -0.373 0.000 2.381 204 L HA 0.339 4.681 4.340 0.003 0.000 0.274 204 L C -0.978 175.655 176.870 -0.395 0.000 0.988 204 L CA -0.911 53.750 54.840 -0.299 0.000 0.824 204 L CB 1.172 43.059 42.059 -0.287 0.000 1.263 204 L HN 0.514 nan 8.230 nan 0.000 0.410 205 F N 4.307 124.263 119.950 0.011 0.000 2.608 205 F HA -0.005 4.523 4.527 0.003 0.000 0.380 205 F C 1.438 177.208 175.800 -0.051 0.000 1.083 205 F CA 0.770 58.802 58.000 0.052 0.000 1.266 205 F CB 0.058 39.108 39.000 0.083 0.000 1.076 205 F HN 0.656 nan 8.300 nan 0.000 0.574 206 N N -0.241 118.517 118.700 0.096 0.000 2.965 206 N HA -0.149 4.592 4.740 0.003 0.000 0.232 206 N C 0.435 175.920 175.510 -0.041 0.000 0.913 206 N CA 0.850 53.922 53.050 0.037 0.000 0.981 206 N CB -1.287 37.234 38.487 0.055 0.000 1.077 206 N HN 0.774 nan 8.380 nan 0.000 0.589 207 G N 0.639 109.365 108.800 -0.123 0.000 2.588 207 G HA2 0.425 4.387 3.960 0.003 0.000 0.281 207 G HA3 0.425 4.387 3.960 0.003 0.000 0.281 207 G C 0.082 174.904 174.900 -0.130 0.000 1.236 207 G CA -0.150 44.870 45.100 -0.133 0.000 0.969 207 G HN 0.133 nan 8.290 nan 0.000 0.504 208 K N 0.805 121.152 120.400 -0.089 0.000 2.300 208 K HA 0.175 4.496 4.320 0.003 0.000 0.264 208 K C -0.390 176.181 176.600 -0.048 0.000 1.083 208 K CA -0.439 55.820 56.287 -0.046 0.000 0.958 208 K CB -0.255 32.242 32.500 -0.006 0.000 1.318 208 K HN 0.362 nan 8.250 nan 0.000 0.448 209 N N 3.827 122.480 118.700 -0.078 0.000 2.420 209 N HA 0.120 4.862 4.740 0.003 0.000 0.249 209 N C -0.995 174.565 175.510 0.083 0.000 1.033 209 N CA -0.337 52.722 53.050 0.014 0.000 0.944 209 N CB 1.566 39.977 38.487 -0.127 0.000 1.113 209 N HN 0.168 nan 8.380 nan 0.000 0.502 210 V N 2.731 122.688 119.914 0.072 0.000 2.294 210 V HA 0.143 4.264 4.120 0.003 0.000 0.272 210 V C 0.497 176.450 176.094 -0.235 0.000 1.027 210 V CA -0.637 61.644 62.300 -0.031 0.000 0.823 210 V CB 1.059 32.845 31.823 -0.061 0.000 1.030 210 V HN 0.543 nan 8.190 nan 0.000 0.457 211 Q N 3.228 122.771 119.800 -0.428 0.000 2.294 211 Q HA 0.414 4.756 4.340 0.003 0.000 0.257 211 Q C 1.311 177.160 176.000 -0.251 0.000 0.955 211 Q CA 0.222 55.594 55.803 -0.718 0.000 0.936 211 Q CB 1.720 30.088 28.738 -0.617 0.000 1.188 211 Q HN 0.851 nan 8.270 nan 0.000 0.420 212 A N 4.193 126.931 122.820 -0.137 0.000 1.894 212 A HA -0.339 3.983 4.320 0.003 0.000 0.220 212 A C 1.660 179.138 177.584 -0.177 0.000 1.237 212 A CA 2.230 54.202 52.037 -0.108 0.000 0.660 212 A CB -0.406 18.662 19.000 0.113 0.000 0.835 212 A HN 0.847 nan 8.150 nan 0.000 0.461 213 Q N -0.603 119.176 119.800 -0.034 0.000 2.226 213 Q HA 0.138 4.480 4.340 0.003 0.000 0.204 213 Q C 2.093 178.057 176.000 -0.061 0.000 0.975 213 Q CA 1.371 57.167 55.803 -0.012 0.000 0.866 213 Q CB -0.645 28.113 28.738 0.034 0.000 0.915 213 Q HN 0.700 nan 8.270 nan 0.000 0.440 214 A N -0.470 122.309 122.820 -0.068 0.000 2.172 214 A HA -0.030 4.292 4.320 0.003 0.000 0.216 214 A C 1.856 179.423 177.584 -0.029 0.000 1.154 214 A CA 1.040 53.056 52.037 -0.034 0.000 0.701 214 A CB 0.003 18.992 19.000 -0.019 0.000 0.789 214 A HN 0.230 nan 8.150 nan 0.000 0.465 215 V N -2.391 117.473 119.914 -0.083 0.000 2.806 215 V HA -0.096 4.025 4.120 0.003 0.000 0.239 215 V C 2.078 178.069 176.094 -0.173 0.000 1.113 215 V CA 1.371 63.633 62.300 -0.062 0.000 1.137 215 V CB -0.160 31.663 31.823 0.001 0.000 0.865 215 V HN 0.582 nan 8.190 nan 0.000 0.482 216 c N 0.667 119.039 118.600 -0.380 0.000 2.594 216 c HA 0.611 5.182 4.570 0.003 0.000 0.265 216 c C 1.289 175.260 174.090 -0.197 0.000 1.351 216 c CA 0.085 56.123 56.329 -0.486 0.000 1.744 216 c CB -1.211 40.520 42.510 -1.300 0.000 1.890 216 c HN 0.838 nan 8.230 nan 0.000 0.551 217 G N 1.322 110.067 108.800 -0.091 0.000 2.570 217 G HA2 -0.061 3.900 3.960 0.003 0.000 0.686 217 G HA3 -0.061 3.900 3.960 0.003 0.000 0.686 217 G C -2.078 172.846 174.900 0.039 0.000 1.257 217 G CA -0.152 44.941 45.100 -0.012 0.000 0.846 217 G HN -0.058 nan 8.290 nan 0.000 0.627 218 P HA -0.008 nan 4.420 nan 0.000 0.228 218 P C 1.621 178.948 177.300 0.045 0.000 1.151 218 P CA 0.947 64.069 63.100 0.036 0.000 0.770 218 P CB 0.093 31.807 31.700 0.023 0.000 0.786 219 L N -2.579 118.681 121.223 0.061 0.000 2.585 219 L HA 0.219 4.561 4.340 0.003 0.000 0.226 219 L C 1.060 177.976 176.870 0.077 0.000 1.113 219 L CA -0.398 54.474 54.840 0.053 0.000 0.876 219 L CB -0.400 41.686 42.059 0.045 0.000 1.072 219 L HN -0.134 nan 8.230 nan 0.000 0.468 220 F N 1.858 121.768 119.950 -0.067 0.000 2.471 220 F HA 0.247 4.775 4.527 0.003 0.000 0.365 220 F C -0.059 175.695 175.800 -0.077 0.000 1.095 220 F CA -0.328 57.617 58.000 -0.093 0.000 1.174 220 F CB 0.647 39.553 39.000 -0.157 0.000 1.105 220 F HN -0.376 nan 8.300 nan 0.000 0.535 221 V N 8.556 128.122 119.914 -0.579 0.000 2.350 221 V HA 0.399 4.520 4.120 0.003 0.000 0.285 221 V C -0.055 175.673 176.094 -0.610 0.000 1.014 221 V CA -0.616 61.423 62.300 -0.435 0.000 0.831 221 V CB 0.979 32.667 31.823 -0.225 0.000 1.000 221 V HN 0.573 nan 8.190 nan 0.000 0.433 222 I N 2.760 123.056 120.570 -0.458 0.000 2.569 222 I HA 0.684 4.856 4.170 0.003 0.000 0.296 222 I C -0.281 175.791 176.117 -0.074 0.000 1.028 222 I CA -0.875 60.256 61.300 -0.282 0.000 1.082 222 I CB 2.064 39.984 38.000 -0.134 0.000 1.264 222 I HN 0.555 nan 8.210 nan 0.000 0.429 223 D N 2.088 122.477 120.400 -0.018 0.000 2.507 223 D HA 0.083 4.725 4.640 0.003 0.000 0.280 223 D C 0.945 177.339 176.300 0.157 0.000 1.219 223 D CA 0.005 54.045 54.000 0.067 0.000 1.085 223 D CB 0.234 41.069 40.800 0.058 0.000 1.134 223 D HN 0.686 nan 8.370 nan 0.000 0.583 224 H N -0.782 118.365 119.070 0.130 0.000 2.270 224 H HA 0.031 4.589 4.556 0.002 0.000 0.299 224 H C 1.972 177.510 175.328 0.350 0.000 1.077 224 H CA 2.991 59.182 56.048 0.239 0.000 1.294 224 H CB -0.509 29.380 29.762 0.210 0.000 1.371 224 H HN 0.448 nan 8.280 nan 0.000 0.491 225 A N -0.281 122.682 122.820 0.239 0.000 1.930 225 A HA -0.027 4.294 4.320 0.003 0.000 0.217 225 A C 2.599 180.115 177.584 -0.113 0.000 1.175 225 A CA 1.355 53.392 52.037 -0.001 0.000 0.627 225 A CB -1.193 17.795 19.000 -0.021 0.000 0.815 225 A HN 0.584 nan 8.150 nan 0.000 0.443 226 G N -1.101 107.689 108.800 -0.017 0.000 2.559 226 G HA2 0.006 3.967 3.960 0.003 0.000 0.216 226 G HA3 0.006 3.967 3.960 0.003 0.000 0.216 226 G C 1.539 176.473 174.900 0.057 0.000 1.126 226 G CA 1.048 46.141 45.100 -0.011 0.000 0.778 226 G HN 0.467 nan 8.290 nan 0.000 0.543 227 S N -0.217 115.543 115.700 0.100 0.000 2.406 227 S HA -0.018 4.454 4.470 0.003 0.000 0.228 227 S C 2.006 176.734 174.600 0.214 0.000 1.020 227 S CA 0.726 59.064 58.200 0.229 0.000 0.965 227 S CB -0.015 63.347 63.200 0.271 0.000 0.798 227 S HN 0.315 nan 8.310 nan 0.000 0.488 228 L N 1.645 122.835 121.223 -0.055 0.000 2.145 228 L HA 0.071 4.412 4.340 0.003 0.000 0.201 228 L C 2.396 179.096 176.870 -0.283 0.000 1.075 228 L CA 1.913 56.525 54.840 -0.379 0.000 0.773 228 L CB -0.978 40.648 42.059 -0.723 0.000 0.936 228 L HN 0.386 nan 8.230 nan 0.000 0.451 229 T N -2.861 111.556 114.554 -0.227 0.000 3.054 229 T HA 0.099 4.451 4.350 0.003 0.000 0.259 229 T C 1.158 175.784 174.700 -0.122 0.000 1.092 229 T CA 0.366 62.344 62.100 -0.202 0.000 1.121 229 T CB -0.876 67.859 68.868 -0.221 0.000 0.912 229 T HN 0.493 nan 8.240 nan 0.000 0.489 230 S N 1.302 116.993 115.700 -0.014 0.000 2.563 230 S HA 0.014 4.486 4.470 0.003 0.000 0.269 230 S C 1.280 175.943 174.600 0.106 0.000 1.364 230 S CA -0.048 58.194 58.200 0.070 0.000 1.010 230 S CB 0.767 64.077 63.200 0.183 0.000 0.877 230 S HN 0.353 nan 8.310 nan 0.000 0.549 231 Q N 0.611 120.491 119.800 0.133 0.000 2.172 231 Q HA -0.033 4.309 4.340 0.003 0.000 0.200 231 Q C 1.548 177.699 176.000 0.252 0.000 0.964 231 Q CA 1.688 57.579 55.803 0.148 0.000 0.855 231 Q CB -0.635 28.171 28.738 0.114 0.000 0.918 231 Q HN 0.832 nan 8.270 nan 0.000 0.444 232 F N 0.202 120.248 119.950 0.161 0.000 2.134 232 F HA -0.121 4.408 4.527 0.002 0.000 0.299 232 F C 1.947 177.848 175.800 0.168 0.000 1.097 232 F CA 1.766 59.850 58.000 0.140 0.000 1.264 232 F CB -0.431 38.665 39.000 0.160 0.000 1.001 232 F HN 0.049 nan 8.300 nan 0.000 0.479 233 S N -0.688 115.144 115.700 0.220 0.000 2.402 233 S HA -0.225 4.246 4.470 0.003 0.000 0.229 233 S C 1.746 176.561 174.600 0.358 0.000 1.021 233 S CA 1.187 59.550 58.200 0.271 0.000 0.974 233 S CB -0.869 62.525 63.200 0.324 0.000 0.800 233 S HN 0.660 nan 8.310 nan 0.000 0.484 234 Y N 2.363 122.740 120.300 0.128 0.000 2.200 234 Y HA -0.086 4.466 4.550 0.003 0.000 0.290 234 Y C 2.150 178.138 175.900 0.146 0.000 1.137 234 Y CA 0.870 59.028 58.100 0.096 0.000 1.163 234 Y CB -0.560 37.812 38.460 -0.146 0.000 0.988 234 Y HN 0.020 nan 8.280 nan 0.000 0.518 235 V N -0.764 119.130 119.914 -0.034 0.000 2.407 235 V HA -0.268 3.853 4.120 0.003 0.000 0.248 235 V C 2.215 178.238 176.094 -0.118 0.000 1.055 235 V CA 1.770 63.990 62.300 -0.133 0.000 1.049 235 V CB -0.498 31.311 31.823 -0.024 0.000 0.662 235 V HN 0.374 nan 8.190 nan 0.000 0.455 236 V N 0.293 120.096 119.914 -0.185 0.000 2.649 236 V HA 0.007 4.129 4.120 0.003 0.000 0.248 236 V C 2.547 178.640 176.094 -0.002 0.000 1.054 236 V CA 1.578 63.796 62.300 -0.136 0.000 1.073 236 V CB -0.936 30.629 31.823 -0.429 0.000 0.699 236 V HN 0.572 nan 8.190 nan 0.000 0.463 237 G N 0.281 109.173 108.800 0.153 0.000 2.480 237 G HA2 -0.328 3.633 3.960 0.003 0.000 0.216 237 G HA3 -0.328 3.633 3.960 0.003 0.000 0.216 237 G C 1.686 176.658 174.900 0.121 0.000 1.200 237 G CA 1.119 46.380 45.100 0.267 0.000 0.782 237 G HN 0.427 nan 8.290 nan 0.000 0.554 238 R N 0.178 120.713 120.500 0.057 0.000 2.096 238 R HA -0.067 4.274 4.340 0.003 0.000 0.235 238 R C 2.701 178.995 176.300 -0.010 0.000 1.127 238 R CA 1.732 57.807 56.100 -0.041 0.000 0.968 238 R CB -0.426 29.669 30.300 -0.341 0.000 0.861 238 R HN 0.385 nan 8.270 nan 0.000 0.440 239 S N -0.208 115.486 115.700 -0.010 0.000 2.356 239 S HA -0.130 4.342 4.470 0.003 0.000 0.223 239 S C 1.981 176.590 174.600 0.015 0.000 1.032 239 S CA 1.255 59.465 58.200 0.016 0.000 1.005 239 S CB -0.239 63.006 63.200 0.074 0.000 0.867 239 S HN 0.539 nan 8.310 nan 0.000 0.449 240 A N 1.617 124.439 122.820 0.003 0.000 1.877 240 A HA 0.046 4.368 4.320 0.003 0.000 0.216 240 A C 2.215 179.791 177.584 -0.015 0.000 1.186 240 A CA 1.545 53.568 52.037 -0.024 0.000 0.620 240 A CB -0.895 18.055 19.000 -0.083 0.000 0.822 240 A HN 0.593 nan 8.150 nan 0.000 0.443 241 L N -1.293 119.929 121.223 -0.001 0.000 2.191 241 L HA -0.118 4.223 4.340 0.003 0.000 0.212 241 L C 2.471 179.408 176.870 0.112 0.000 1.103 241 L CA 0.808 55.678 54.840 0.050 0.000 0.769 241 L CB -0.420 41.686 42.059 0.077 0.000 0.908 241 L HN 0.270 nan 8.230 nan 0.000 0.438 242 R N -0.614 119.931 120.500 0.075 0.000 2.265 242 R HA 0.148 4.490 4.340 0.003 0.000 0.194 242 R C 1.023 177.344 176.300 0.035 0.000 0.931 242 R CA 0.039 56.176 56.100 0.063 0.000 1.032 242 R CB -0.142 30.185 30.300 0.046 0.000 0.980 242 R HN 0.106 nan 8.270 nan 0.000 0.497 243 S N 1.429 117.142 115.700 0.022 0.000 2.546 243 S HA -0.036 4.436 4.470 0.003 0.000 0.290 243 S C 1.454 176.060 174.600 0.010 0.000 1.290 243 S CA 0.310 58.515 58.200 0.008 0.000 1.069 243 S CB 0.818 64.017 63.200 -0.001 0.000 0.846 243 S HN 0.472 nan 8.310 nan 0.000 0.495 244 T N 1.131 115.687 114.554 0.004 0.000 2.951 244 T HA -0.091 4.260 4.350 0.003 0.000 0.268 244 T C 1.782 176.483 174.700 0.003 0.000 1.073 244 T CA 1.347 63.450 62.100 0.005 0.000 1.134 244 T CB -0.916 67.952 68.868 0.001 0.000 0.884 244 T HN 0.787 nan 8.240 nan 0.000 0.479 245 T N -1.812 112.741 114.554 -0.002 0.000 3.129 245 T HA 0.435 4.786 4.350 0.003 0.000 0.251 245 T C 1.979 176.675 174.700 -0.005 0.000 1.117 245 T CA 0.697 62.795 62.100 -0.004 0.000 1.034 245 T CB -0.565 68.298 68.868 -0.008 0.000 0.968 245 T HN 0.850 nan 8.240 nan 0.000 0.526 246 G N 0.556 109.354 108.800 -0.003 0.000 2.234 246 G HA2 -0.235 3.726 3.960 0.003 0.000 0.260 246 G HA3 -0.235 3.726 3.960 0.003 0.000 0.260 246 G C -0.126 174.762 174.900 -0.020 0.000 0.987 246 G CA 0.310 45.405 45.100 -0.008 0.000 0.625 246 G HN 0.706 nan 8.290 nan 0.000 0.532 247 Q N -0.219 119.571 119.800 -0.017 0.000 2.416 247 Q HA 0.747 5.089 4.340 0.003 0.000 0.279 247 Q C 0.260 176.258 176.000 -0.004 0.000 1.101 247 Q CA -0.464 55.327 55.803 -0.020 0.000 0.830 247 Q CB 1.944 30.672 28.738 -0.017 0.000 1.402 247 Q HN 0.792 nan 8.270 nan 0.000 0.445 248 A N 1.312 124.140 122.820 0.014 0.000 2.483 248 A HA 0.232 4.553 4.320 0.003 0.000 0.238 248 A C -0.420 177.197 177.584 0.055 0.000 1.070 248 A CA 0.149 52.227 52.037 0.069 0.000 0.770 248 A CB 0.201 19.296 19.000 0.159 0.000 1.008 248 A HN 0.579 nan 8.150 nan 0.000 0.497 249 R N 2.240 122.727 120.500 -0.022 0.000 2.393 249 R HA 0.353 4.694 4.340 0.003 0.000 0.310 249 R C 0.817 176.836 176.300 -0.469 0.000 0.968 249 R CA -0.390 55.621 56.100 -0.148 0.000 0.867 249 R CB 1.503 31.732 30.300 -0.119 0.000 1.124 249 R HN 0.783 nan 8.270 nan 0.000 0.450 250 S N 2.065 117.474 115.700 -0.484 0.000 2.365 250 S HA -0.252 4.220 4.470 0.003 0.000 0.225 250 S C 2.032 176.265 174.600 -0.612 0.000 1.039 250 S CA 1.787 59.546 58.200 -0.735 0.000 1.033 250 S CB -0.171 62.859 63.200 -0.283 0.000 0.887 250 S HN 0.802 nan 8.310 nan 0.000 0.447 251 A N 1.729 124.352 122.820 -0.329 0.000 2.084 251 A HA -0.201 4.121 4.320 0.003 0.000 0.221 251 A C 1.642 179.097 177.584 -0.215 0.000 1.161 251 A CA 1.751 53.663 52.037 -0.208 0.000 0.653 251 A CB -0.512 18.410 19.000 -0.130 0.000 0.802 251 A HN 0.391 nan 8.150 nan 0.000 0.457 252 D N -1.982 118.231 120.400 -0.311 0.000 2.249 252 D HA 0.104 4.745 4.640 0.003 0.000 0.205 252 D C 0.279 176.528 176.300 -0.086 0.000 0.962 252 D CA 0.958 54.848 54.000 -0.184 0.000 0.860 252 D CB -0.024 40.699 40.800 -0.129 0.000 0.955 252 D HN 0.694 nan 8.370 nan 0.000 0.505 253 Y N -1.437 118.846 120.300 -0.028 0.000 2.576 253 Y HA 0.743 5.294 4.550 0.003 0.000 0.346 253 Y C 0.303 176.220 175.900 0.028 0.000 1.018 253 Y CA -1.476 56.611 58.100 -0.021 0.000 1.050 253 Y CB 1.350 39.750 38.460 -0.100 0.000 1.280 253 Y HN -0.133 nan 8.280 nan 0.000 0.474 254 G N 0.625 109.616 108.800 0.318 0.000 2.772 254 G HA2 0.291 4.252 3.960 0.003 0.000 0.284 254 G HA3 0.291 4.252 3.960 0.003 0.000 0.284 254 G C -0.232 174.773 174.900 0.174 0.000 1.217 254 G CA -0.659 44.572 45.100 0.218 0.000 0.831 254 G HN 0.699 nan 8.290 nan 0.000 0.523 255 I N 1.223 121.840 120.570 0.079 0.000 2.617 255 I HA -0.065 4.107 4.170 0.003 0.000 0.256 255 I C 2.769 178.899 176.117 0.022 0.000 1.167 255 I CA 1.637 62.944 61.300 0.012 0.000 1.469 255 I CB -0.382 37.611 38.000 -0.011 0.000 1.098 255 I HN 0.481 nan 8.210 nan 0.000 0.436 256 T N -0.444 114.144 114.554 0.056 0.000 2.833 256 T HA -0.147 4.205 4.350 0.003 0.000 0.269 256 T C 1.272 176.025 174.700 0.090 0.000 1.054 256 T CA 1.144 63.280 62.100 0.060 0.000 1.135 256 T CB -0.304 68.600 68.868 0.061 0.000 0.869 256 T HN 0.344 nan 8.240 nan 0.000 0.466 257 D N 0.653 121.136 120.400 0.138 0.000 2.355 257 D HA 0.050 4.691 4.640 0.003 0.000 0.218 257 D C 0.383 176.862 176.300 0.298 0.000 1.004 257 D CA 0.193 54.322 54.000 0.216 0.000 0.880 257 D CB -0.347 40.596 40.800 0.238 0.000 0.911 257 D HN 0.384 nan 8.370 nan 0.000 0.528 258 c N 2.666 121.320 118.600 0.090 0.000 3.585 258 c HA 0.085 4.656 4.570 0.003 0.000 0.575 258 c C 0.839 174.965 174.090 0.061 0.000 1.068 258 c CA -0.873 55.301 56.329 -0.258 0.000 1.113 258 c CB -2.502 39.625 42.510 -0.638 0.000 1.381 258 c HN 0.131 nan 8.230 nan 0.000 0.635 259 N N 2.010 120.865 118.700 0.258 0.000 2.446 259 N HA 0.297 5.039 4.740 0.003 0.000 0.265 259 N C -1.495 174.225 175.510 0.350 0.000 0.975 259 N CA -2.185 51.029 53.050 0.274 0.000 0.928 259 N CB 1.870 40.461 38.487 0.173 0.000 1.160 259 N HN 0.109 nan 8.380 nan 0.000 0.495 260 P HA 0.079 nan 4.420 nan 0.000 0.245 260 P C 0.196 177.530 177.300 0.058 0.000 1.206 260 P CA 0.284 63.468 63.100 0.140 0.000 0.781 260 P CB 0.580 32.208 31.700 -0.120 0.000 0.994 261 L N 0.704 121.960 121.223 0.055 0.000 2.453 261 L HA 0.283 4.625 4.340 0.003 0.000 0.261 261 L C -1.964 174.903 176.870 -0.005 0.000 1.179 261 L CA -2.287 52.557 54.840 0.007 0.000 0.813 261 L CB -0.546 41.514 42.059 0.002 0.000 1.110 261 L HN -0.233 nan 8.230 nan 0.000 0.466 262 P HA -0.028 nan 4.420 nan 0.000 0.269 262 P C -0.769 176.469 177.300 -0.103 0.000 1.217 262 P CA -0.186 62.861 63.100 -0.090 0.000 0.783 262 P CB 0.420 32.052 31.700 -0.113 0.000 0.898 263 A N 2.388 125.109 122.820 -0.164 0.000 2.561 263 A HA -0.092 4.230 4.320 0.003 0.000 0.234 263 A C 1.270 178.718 177.584 -0.226 0.000 1.055 263 A CA 0.391 52.293 52.037 -0.226 0.000 0.756 263 A CB -0.819 17.932 19.000 -0.416 0.000 0.986 263 A HN 0.640 nan 8.150 nan 0.000 0.505 264 N N 0.906 119.483 118.700 -0.205 0.000 2.223 264 N HA -0.133 4.608 4.740 0.003 0.000 0.185 264 N C 0.178 175.569 175.510 -0.198 0.000 1.016 264 N CA 1.234 54.188 53.050 -0.160 0.000 0.863 264 N CB -0.011 38.410 38.487 -0.109 0.000 0.983 264 N HN 0.699 nan 8.380 nan 0.000 0.429 265 D N 0.639 120.854 120.400 -0.308 0.000 2.352 265 D HA 0.044 4.686 4.640 0.003 0.000 0.232 265 D C 0.124 176.283 176.300 -0.236 0.000 1.055 265 D CA 0.421 54.253 54.000 -0.280 0.000 0.891 265 D CB 0.098 40.672 40.800 -0.378 0.000 0.897 265 D HN 0.299 nan 8.370 nan 0.000 0.529 266 L N 0.945 122.033 121.223 -0.226 0.000 2.357 266 L HA 0.198 4.540 4.340 0.003 0.000 0.273 266 L C 1.231 178.024 176.870 -0.129 0.000 1.080 266 L CA -0.694 54.036 54.840 -0.183 0.000 0.803 266 L CB 1.176 43.118 42.059 -0.195 0.000 1.174 266 L HN -0.092 nan 8.230 nan 0.000 0.443 267 T N -1.136 113.355 114.554 -0.106 0.000 2.856 267 T HA 0.130 4.482 4.350 0.003 0.000 0.306 267 T C -1.910 172.743 174.700 -0.079 0.000 1.062 267 T CA -1.323 60.730 62.100 -0.080 0.000 1.083 267 T CB 0.858 69.686 68.868 -0.066 0.000 0.984 267 T HN 0.383 nan 8.240 nan 0.000 0.542 268 P HA -0.121 nan 4.420 nan 0.000 0.217 268 P C 1.675 178.939 177.300 -0.060 0.000 1.150 268 P CA 1.167 64.231 63.100 -0.060 0.000 0.832 268 P CB -0.048 31.623 31.700 -0.048 0.000 0.787 269 E N 0.630 120.797 120.200 -0.056 0.000 2.085 269 E HA -0.266 4.086 4.350 0.003 0.000 0.194 269 E C 1.831 178.391 176.600 -0.066 0.000 0.994 269 E CA 1.306 57.674 56.400 -0.054 0.000 0.801 269 E CB -0.941 28.731 29.700 -0.047 0.000 0.743 269 E HN 0.301 nan 8.360 nan 0.000 0.453 270 Q N 0.607 120.360 119.800 -0.078 0.000 2.123 270 Q HA -0.057 4.284 4.340 0.003 0.000 0.199 270 Q C 2.195 178.130 176.000 -0.107 0.000 0.966 270 Q CA 1.413 57.159 55.803 -0.096 0.000 0.845 270 Q CB 0.077 28.750 28.738 -0.108 0.000 0.907 270 Q HN 0.298 nan 8.270 nan 0.000 0.439 271 K N -0.076 120.264 120.400 -0.101 0.000 2.103 271 K HA -0.075 4.247 4.320 0.003 0.000 0.204 271 K C 2.091 178.639 176.600 -0.087 0.000 1.052 271 K CA 1.084 57.310 56.287 -0.101 0.000 0.945 271 K CB -0.057 32.389 32.500 -0.090 0.000 0.722 271 K HN 0.024 nan 8.250 nan 0.000 0.443 272 V N 1.844 121.714 119.914 -0.074 0.000 2.261 272 V HA -0.271 3.850 4.120 0.003 0.000 0.246 272 V C 2.469 178.520 176.094 -0.071 0.000 1.047 272 V CA 2.122 64.384 62.300 -0.064 0.000 1.015 272 V CB -0.724 31.067 31.823 -0.054 0.000 0.642 272 V HN 0.359 nan 8.190 nan 0.000 0.446 273 A N -0.058 122.715 122.820 -0.077 0.000 1.908 273 A HA -0.170 4.151 4.320 0.003 0.000 0.218 273 A C 2.374 179.895 177.584 -0.106 0.000 1.181 273 A CA 2.240 54.226 52.037 -0.085 0.000 0.627 273 A CB -0.806 18.142 19.000 -0.086 0.000 0.818 273 A HN 0.611 nan 8.150 nan 0.000 0.445 274 A N -0.573 122.174 122.820 -0.122 0.000 2.015 274 A HA 0.259 4.580 4.320 0.003 0.000 0.219 274 A C 2.355 179.859 177.584 -0.133 0.000 1.163 274 A CA 1.737 53.681 52.037 -0.153 0.000 0.646 274 A CB -0.692 18.207 19.000 -0.169 0.000 0.806 274 A HN 1.003 nan 8.150 nan 0.000 0.448 275 A N -0.530 122.231 122.820 -0.099 0.000 2.016 275 A HA 0.378 4.700 4.320 0.003 0.000 0.217 275 A C 2.144 179.689 177.584 -0.065 0.000 1.162 275 A CA 1.351 53.342 52.037 -0.077 0.000 0.662 275 A CB -0.517 18.445 19.000 -0.063 0.000 0.812 275 A HN 0.974 nan 8.150 nan 0.000 0.450 276 A N -0.962 121.817 122.820 -0.068 0.000 2.251 276 A HA 0.363 4.685 4.320 0.003 0.000 0.209 276 A C 1.632 179.184 177.584 -0.053 0.000 1.187 276 A CA 0.352 52.357 52.037 -0.054 0.000 0.823 276 A CB -0.481 18.488 19.000 -0.052 0.000 0.846 276 A HN 0.364 nan 8.150 nan 0.000 0.486 277 L N -0.717 120.459 121.223 -0.079 0.000 2.030 277 L HA -0.247 4.094 4.340 0.003 0.000 0.222 277 L C 2.049 178.924 176.870 0.009 0.000 1.082 277 L CA 1.883 56.670 54.840 -0.088 0.000 0.785 277 L CB -0.527 41.411 42.059 -0.202 0.000 0.895 277 L HN 0.392 nan 8.230 nan 0.000 0.439 278 L N -1.148 120.112 121.223 0.062 0.000 2.456 278 L HA -0.063 4.279 4.340 0.003 0.000 0.224 278 L C 2.415 179.302 176.870 0.028 0.000 1.148 278 L CA 1.402 56.303 54.840 0.100 0.000 0.825 278 L CB -1.332 40.797 42.059 0.116 0.000 0.937 278 L HN 0.302 nan 8.230 nan 0.000 0.450 279 A N 0.929 123.747 122.820 -0.004 0.000 1.845 279 A HA -0.112 4.210 4.320 0.003 0.000 0.215 279 A C 0.163 177.719 177.584 -0.047 0.000 1.195 279 A CA 1.795 53.815 52.037 -0.028 0.000 0.616 279 A CB -1.916 17.064 19.000 -0.034 0.000 0.832 279 A HN 0.376 nan 8.150 nan 0.000 0.443 280 P HA -0.147 nan 4.420 nan 0.000 0.216 280 P C 1.594 178.827 177.300 -0.111 0.000 1.150 280 P CA 1.929 64.981 63.100 -0.080 0.000 0.837 280 P CB -0.169 31.500 31.700 -0.052 0.000 0.786 281 A N 1.120 123.911 122.820 -0.048 0.000 1.845 281 A HA -0.081 4.241 4.320 0.003 0.000 0.215 281 A C 2.594 180.125 177.584 -0.089 0.000 1.195 281 A CA 2.488 54.497 52.037 -0.046 0.000 0.616 281 A CB -1.660 17.364 19.000 0.041 0.000 0.832 281 A HN 0.229 nan 8.150 nan 0.000 0.443 282 A N -0.375 122.406 122.820 -0.065 0.000 1.940 282 A HA 0.131 4.453 4.320 0.003 0.000 0.219 282 A C 2.475 180.002 177.584 -0.096 0.000 1.176 282 A CA 2.244 54.236 52.037 -0.074 0.000 0.631 282 A CB -0.970 17.998 19.000 -0.054 0.000 0.814 282 A HN 1.083 nan 8.150 nan 0.000 0.446 283 A N -0.127 122.625 122.820 -0.112 0.000 1.873 283 A HA 0.187 4.509 4.320 0.003 0.000 0.215 283 A C 2.534 180.013 177.584 -0.174 0.000 1.186 283 A CA 2.038 53.998 52.037 -0.128 0.000 0.616 283 A CB -1.101 17.820 19.000 -0.131 0.000 0.823 283 A HN 1.079 nan 8.150 nan 0.000 0.442 284 A N 0.012 122.674 122.820 -0.263 0.000 1.908 284 A HA -0.115 4.206 4.320 0.003 0.000 0.218 284 A C 2.129 179.598 177.584 -0.192 0.000 1.181 284 A CA 1.581 53.401 52.037 -0.361 0.000 0.627 284 A CB -0.648 17.975 19.000 -0.629 0.000 0.818 284 A HN 0.513 nan 8.150 nan 0.000 0.445 285 I N -0.761 119.723 120.570 -0.143 0.000 2.179 285 I HA -0.226 3.946 4.170 0.003 0.000 0.242 285 I C 2.407 178.476 176.117 -0.079 0.000 1.088 285 I CA 1.251 62.493 61.300 -0.096 0.000 1.357 285 I CB -0.471 37.471 38.000 -0.096 0.000 1.051 285 I HN 0.169 nan 8.210 nan 0.000 0.409 286 V N 1.071 120.935 119.914 -0.084 0.000 2.261 286 V HA -0.312 3.809 4.120 0.003 0.000 0.246 286 V C 2.668 178.729 176.094 -0.056 0.000 1.047 286 V CA 2.245 64.505 62.300 -0.066 0.000 1.015 286 V CB -0.810 30.974 31.823 -0.066 0.000 0.642 286 V HN 0.512 nan 8.190 nan 0.000 0.446 287 A N -0.501 122.276 122.820 -0.072 0.000 1.968 287 A HA 0.183 4.504 4.320 0.003 0.000 0.217 287 A C 1.616 179.183 177.584 -0.029 0.000 1.169 287 A CA 1.327 53.330 52.037 -0.056 0.000 0.638 287 A CB -0.810 18.144 19.000 -0.078 0.000 0.812 287 A HN 0.564 nan 8.150 nan 0.000 0.446 288 G N -0.491 108.292 108.800 -0.028 0.000 2.508 288 G HA2 0.453 4.414 3.960 0.003 0.000 0.278 288 G HA3 0.453 4.414 3.960 0.003 0.000 0.278 288 G C -2.368 172.547 174.900 0.026 0.000 1.389 288 G CA -1.125 43.986 45.100 0.019 0.000 1.050 288 G HN 0.212 nan 8.290 nan 0.000 0.522 289 P HA 0.111 nan 4.420 nan 0.000 0.266 289 P C -0.680 176.655 177.300 0.057 0.000 1.180 289 P CA 0.554 63.684 63.100 0.050 0.000 0.765 289 P CB 0.550 32.285 31.700 0.058 0.000 0.806 290 K N 1.650 122.093 120.400 0.072 0.000 2.466 290 K HA 0.531 4.853 4.320 0.003 0.000 0.260 290 K C -0.107 176.577 176.600 0.141 0.000 1.011 290 K CA -0.633 55.718 56.287 0.107 0.000 0.871 290 K CB 2.603 35.149 32.500 0.077 0.000 1.404 290 K HN 0.747 nan 8.250 nan 0.000 0.450 291 Q N -0.786 119.160 119.800 0.243 0.000 2.848 291 Q HA 0.262 4.604 4.340 0.003 0.000 0.288 291 Q C -1.292 174.892 176.000 0.306 0.000 0.907 291 Q CA -0.663 55.249 55.803 0.181 0.000 0.792 291 Q CB 0.612 29.382 28.738 0.053 0.000 1.534 291 Q HN 0.409 nan 8.270 nan 0.000 0.419 292 N N -0.143 118.583 118.700 0.043 0.000 2.273 292 N HA 0.292 5.033 4.740 0.003 0.000 0.231 292 N C -1.130 174.017 175.510 -0.605 0.000 1.134 292 N CA 0.316 53.384 53.050 0.030 0.000 0.856 292 N CB 0.483 39.012 38.487 0.070 0.000 1.068 292 N HN 0.676 nan 8.380 nan 0.000 0.510 293 c N -1.954 115.980 118.600 -1.110 0.000 3.239 293 c HA 0.516 5.088 4.570 0.003 0.000 0.317 293 c C -0.200 173.035 174.090 -1.426 0.000 1.310 293 c CA -1.559 54.045 56.329 -1.208 0.000 1.371 293 c CB 0.967 43.154 42.510 -0.537 0.000 1.714 293 c HN 0.355 nan 8.230 nan 0.000 0.473 294 E N 1.910 121.554 120.200 -0.926 0.000 2.316 294 E HA 0.413 4.765 4.350 0.003 0.000 0.275 294 E C -2.251 174.183 176.600 -0.278 0.000 1.029 294 E CA -1.226 54.911 56.400 -0.438 0.000 0.871 294 E CB 0.784 30.413 29.700 -0.118 0.000 1.022 294 E HN 0.471 nan 8.360 nan 0.000 0.418 295 P HA -0.068 nan 4.420 nan 0.000 0.267 295 P C -0.981 176.258 177.300 -0.101 0.000 1.201 295 P CA 0.151 63.178 63.100 -0.122 0.000 0.775 295 P CB 0.464 32.122 31.700 -0.071 0.000 0.854 296 D N 1.125 121.474 120.400 -0.085 0.000 2.399 296 D HA 0.101 4.743 4.640 0.003 0.000 0.241 296 D C 0.562 176.823 176.300 -0.065 0.000 1.133 296 D CA 0.133 54.091 54.000 -0.070 0.000 0.890 296 D CB 0.441 41.205 40.800 -0.059 0.000 1.201 296 D HN 0.210 nan 8.370 nan 0.000 0.432 297 L N 1.251 122.438 121.223 -0.060 0.000 2.453 297 L HA 0.210 4.552 4.340 0.003 0.000 0.261 297 L C 1.015 177.812 176.870 -0.122 0.000 1.179 297 L CA -0.427 54.368 54.840 -0.075 0.000 0.813 297 L CB 0.434 42.469 42.059 -0.039 0.000 1.110 297 L HN 0.183 nan 8.230 nan 0.000 0.466 298 M N 2.029 121.492 119.600 -0.229 0.000 2.255 298 M HA 0.159 4.641 4.480 0.003 0.000 0.336 298 M C -1.406 174.706 176.300 -0.314 0.000 1.135 298 M CA -1.518 53.625 55.300 -0.262 0.000 1.145 298 M CB 0.893 33.314 32.600 -0.298 0.000 1.473 298 M HN 0.292 nan 8.290 nan 0.000 0.462 299 P HA -0.243 nan 4.420 nan 0.000 0.218 299 P C 0.997 178.265 177.300 -0.054 0.000 1.154 299 P CA 1.828 64.888 63.100 -0.067 0.000 0.872 299 P CB -0.379 31.325 31.700 0.006 0.000 0.790 300 Y N -1.581 118.714 120.300 -0.008 0.000 2.483 300 Y HA 0.118 4.669 4.550 0.002 0.000 0.291 300 Y C 1.874 177.786 175.900 0.020 0.000 1.143 300 Y CA 0.714 58.811 58.100 -0.004 0.000 1.289 300 Y CB -1.431 37.005 38.460 -0.040 0.000 0.983 300 Y HN -0.097 nan 8.280 nan 0.000 0.556 301 A N 0.285 122.925 122.820 -0.301 0.000 2.324 301 A HA 0.252 4.573 4.320 0.003 0.000 0.220 301 A C 2.041 179.676 177.584 0.085 0.000 1.209 301 A CA -0.218 51.746 52.037 -0.122 0.000 0.918 301 A CB -0.181 18.474 19.000 -0.576 0.000 0.959 301 A HN 0.360 nan 8.150 nan 0.000 0.507 302 R N 0.727 121.201 120.500 -0.044 0.000 2.091 302 R HA -0.108 4.233 4.340 0.003 0.000 0.238 302 R C -0.871 175.392 176.300 -0.061 0.000 1.136 302 R CA 1.834 57.913 56.100 -0.035 0.000 0.959 302 R CB -1.197 29.067 30.300 -0.059 0.000 0.856 302 R HN 0.414 nan 8.270 nan 0.000 0.437 303 P HA -0.119 nan 4.420 nan 0.000 0.230 303 P C 0.349 177.417 177.300 -0.387 0.000 1.158 303 P CA 1.207 64.099 63.100 -0.347 0.000 0.769 303 P CB 0.020 31.417 31.700 -0.506 0.000 0.807 304 F N -0.410 119.586 119.950 0.077 0.000 2.727 304 F HA 0.414 4.943 4.527 0.002 0.000 0.302 304 F C 1.519 177.381 175.800 0.103 0.000 1.097 304 F CA -0.006 58.058 58.000 0.106 0.000 1.330 304 F CB -0.065 39.043 39.000 0.179 0.000 1.084 304 F HN -0.097 nan 8.300 nan 0.000 0.578 305 A N -0.065 122.874 122.820 0.199 0.000 2.897 305 A HA 0.458 4.779 4.320 0.003 0.000 0.230 305 A C -0.424 177.206 177.584 0.077 0.000 0.896 305 A CA -0.208 51.920 52.037 0.151 0.000 1.114 305 A CB -0.655 18.448 19.000 0.172 0.000 1.230 305 A HN -0.076 nan 8.150 nan 0.000 0.481 306 V N 0.737 120.679 119.914 0.046 0.000 2.529 306 V HA 0.431 4.553 4.120 0.003 0.000 0.292 306 V C 1.592 177.699 176.094 0.021 0.000 1.028 306 V CA 2.070 64.378 62.300 0.013 0.000 1.074 306 V CB 0.553 32.369 31.823 -0.012 0.000 0.958 306 V HN 1.512 nan 8.190 nan 0.000 0.481 307 G N 4.315 113.123 108.800 0.013 0.000 2.254 307 G HA2 -0.175 3.787 3.960 0.003 0.000 0.225 307 G HA3 -0.175 3.787 3.960 0.003 0.000 0.225 307 G C 0.372 175.283 174.900 0.020 0.000 1.003 307 G CA -0.267 44.842 45.100 0.015 0.000 0.622 307 G HN 0.529 nan 8.290 nan 0.000 0.507 308 K N 0.524 120.941 120.400 0.029 0.000 2.180 308 K HA 0.519 4.841 4.320 0.003 0.000 0.251 308 K C 0.392 177.000 176.600 0.014 0.000 1.014 308 K CA -0.256 56.050 56.287 0.032 0.000 0.913 308 K CB 0.760 33.290 32.500 0.051 0.000 1.008 308 K HN 0.384 nan 8.250 nan 0.000 0.490 309 R N 0.388 120.892 120.500 0.007 0.000 2.494 309 R HA 0.266 4.608 4.340 0.003 0.000 0.305 309 R C -0.310 175.963 176.300 -0.045 0.000 0.959 309 R CA -0.217 55.873 56.100 -0.018 0.000 0.864 309 R CB 1.359 31.648 30.300 -0.018 0.000 1.159 309 R HN 0.893 nan 8.270 nan 0.000 0.446 310 T N -1.580 112.934 114.554 -0.068 0.000 2.807 310 T HA 0.185 4.537 4.350 0.003 0.000 0.277 310 T C 1.443 176.058 174.700 -0.142 0.000 1.006 310 T CA -0.766 61.267 62.100 -0.112 0.000 1.006 310 T CB 0.943 69.760 68.868 -0.086 0.000 1.274 310 T HN 0.624 nan 8.240 nan 0.000 0.569 311 c N 0.764 119.256 118.600 -0.181 0.000 2.382 311 c HA -0.136 4.436 4.570 0.003 0.000 0.274 311 c C 3.158 177.179 174.090 -0.114 0.000 1.180 311 c CA 1.877 58.102 56.329 -0.172 0.000 1.799 311 c CB -1.710 40.705 42.510 -0.160 0.000 2.094 311 c HN 0.951 nan 8.230 nan 0.000 0.468 312 S N -1.201 114.446 115.700 -0.087 0.000 2.446 312 S HA 0.392 4.864 4.470 0.003 0.000 0.225 312 S C 0.875 175.443 174.600 -0.053 0.000 1.016 312 S CA 0.941 59.104 58.200 -0.062 0.000 0.943 312 S CB 0.167 63.337 63.200 -0.050 0.000 0.786 312 S HN 0.951 nan 8.310 nan 0.000 0.508 313 G N 0.687 109.454 108.800 -0.055 0.000 2.332 313 G HA2 0.130 4.091 3.960 0.003 0.000 0.265 313 G HA3 0.130 4.091 3.960 0.003 0.000 0.265 313 G C -1.300 173.579 174.900 -0.036 0.000 1.329 313 G CA -1.057 44.018 45.100 -0.042 0.000 0.949 313 G HN 0.046 nan 8.290 nan 0.000 0.476 314 I N 0.981 121.536 120.570 -0.025 0.000 2.752 314 I HA 0.193 4.364 4.170 0.003 0.000 0.287 314 I C 1.071 177.177 176.117 -0.018 0.000 1.188 314 I CA 0.082 61.372 61.300 -0.017 0.000 1.427 314 I CB 1.068 39.061 38.000 -0.012 0.000 1.365 314 I HN 0.260 nan 8.210 nan 0.000 0.585 315 V N 6.400 126.307 119.914 -0.012 0.000 2.530 315 V HA 0.297 4.418 4.120 0.003 0.000 0.282 315 V C 0.228 176.313 176.094 -0.015 0.000 1.048 315 V CA -0.172 62.121 62.300 -0.013 0.000 0.997 315 V CB 1.246 33.069 31.823 0.000 0.000 0.987 315 V HN 0.924 nan 8.190 nan 0.000 0.477 316 T N 4.391 118.930 114.554 -0.024 0.000 2.921 316 T HA 0.516 4.868 4.350 0.003 0.000 0.297 316 T C -2.520 172.156 174.700 -0.041 0.000 1.013 316 T CA -1.426 60.657 62.100 -0.030 0.000 0.990 316 T CB 1.646 70.499 68.868 -0.026 0.000 1.023 316 T HN 0.427 nan 8.240 nan 0.000 0.447 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.055 63.100 -0.074 0.000 0.800 317 P CB 0.000 31.651 31.700 -0.082 0.000 0.726