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 2bwi_1_A DATA FIRST_RESID 7 DATA SEQUENCE VDISTLPRVK VDLVKPPFVH AHDQVAKTGP RVVEFTMTIE EKKLVIDREG DATA SEQUENCE TEIHAMTFNG SVPGPLMVVH ENDYVELRLI NPDTNTLLHN IDFHAATGAL DATA SEQUENCE GGGALTQVNP GEETTLRFKA TKPGVFVYHC APEGMVPWHV TSGMNGAIMV DATA SEQUENCE LPRDGLKDEK GQPLTYDKIY YVGEQDFYVP KDEAGNYKKY ETPGEAYEDA DATA SEQUENCE VKAMRTLTPT HIVFNGAVGA LTGDHALTAA VGERVLVVHS QANRDTRPHL DATA SEQUENCE IGGHGDYVWA TGKFRNPPDL DQETWLIPGG TAGAAFYTFR QPGVYAYVNH DATA SEQUENCE NLIEAFELGA AGHFKVTGEW NDDLMTSVVK PASM 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.091 176.094 -0.006 0.000 1.182 7 V CA 0.000 62.310 62.300 0.017 0.000 1.235 7 V CB 0.000 31.837 31.823 0.024 0.000 1.184 8 D N 2.712 123.097 120.400 -0.025 0.000 2.434 8 D HA 0.154 4.819 4.640 0.041 0.000 0.252 8 D C 1.052 177.297 176.300 -0.092 0.000 1.185 8 D CA 0.422 54.392 54.000 -0.051 0.000 0.886 8 D CB 0.891 41.668 40.800 -0.038 0.000 1.148 8 D HN 0.462 nan 8.370 nan 0.000 0.483 9 I N 2.562 123.039 120.570 -0.155 0.000 2.361 9 I HA -0.280 3.915 4.170 0.041 0.000 0.251 9 I C 2.307 178.314 176.117 -0.183 0.000 1.133 9 I CA 1.119 62.260 61.300 -0.266 0.000 1.413 9 I CB -0.228 37.512 38.000 -0.435 0.000 1.073 9 I HN 0.458 nan 8.210 nan 0.000 0.424 10 S N -0.268 115.356 115.700 -0.125 0.000 2.442 10 S HA -0.169 4.325 4.470 0.041 0.000 0.236 10 S C 1.920 176.475 174.600 -0.074 0.000 1.007 10 S CA 1.413 59.558 58.200 -0.092 0.000 0.965 10 S CB -1.065 62.094 63.200 -0.069 0.000 0.773 10 S HN 0.606 nan 8.310 nan 0.000 0.504 11 T N -0.404 114.108 114.554 -0.069 0.000 3.100 11 T HA 0.361 4.735 4.350 0.041 0.000 0.253 11 T C 0.595 175.267 174.700 -0.047 0.000 1.118 11 T CA -0.336 61.734 62.100 -0.050 0.000 1.058 11 T CB -0.548 68.297 68.868 -0.038 0.000 0.953 11 T HN 0.327 nan 8.240 nan 0.000 0.515 12 L N 1.758 122.944 121.223 -0.062 0.000 2.453 12 L HA 0.415 4.779 4.340 0.041 0.000 0.261 12 L C -2.027 174.820 176.870 -0.038 0.000 1.179 12 L CA -2.590 52.225 54.840 -0.042 0.000 0.813 12 L CB 0.119 42.151 42.059 -0.046 0.000 1.110 12 L HN -0.006 nan 8.230 nan 0.000 0.466 13 P HA 0.172 nan 4.420 nan 0.000 0.268 13 P C -0.987 176.294 177.300 -0.032 0.000 1.208 13 P CA -0.085 63.000 63.100 -0.026 0.000 0.777 13 P CB 0.554 32.244 31.700 -0.017 0.000 0.875 14 R N 0.216 120.691 120.500 -0.041 0.000 2.854 14 R HA 0.813 5.178 4.340 0.041 0.000 0.271 14 R C -1.419 174.844 176.300 -0.060 0.000 0.996 14 R CA -1.102 54.966 56.100 -0.054 0.000 0.961 14 R CB 2.203 32.466 30.300 -0.062 0.000 1.182 14 R HN 0.292 nan 8.270 nan 0.000 0.479 15 V N 1.660 121.522 119.914 -0.086 0.000 3.048 15 V HA 0.364 4.508 4.120 0.041 0.000 0.303 15 V C -1.647 174.348 176.094 -0.166 0.000 1.214 15 V CA -0.849 61.389 62.300 -0.104 0.000 0.984 15 V CB 2.473 34.244 31.823 -0.086 0.000 1.054 15 V HN 0.654 nan 8.190 nan 0.000 0.430 16 K N 4.105 124.409 120.400 -0.160 0.000 2.213 16 K HA 0.698 5.043 4.320 0.041 0.000 0.270 16 K C -0.994 175.453 176.600 -0.255 0.000 1.002 16 K CA -0.503 55.660 56.287 -0.206 0.000 0.868 16 K CB 2.016 34.440 32.500 -0.128 0.000 1.093 16 K HN 0.468 nan 8.250 nan 0.000 0.454 17 V N 3.035 122.694 119.914 -0.424 0.000 2.539 17 V HA 0.149 4.294 4.120 0.041 0.000 0.292 17 V C -0.305 175.622 176.094 -0.278 0.000 1.045 17 V CA -0.629 61.394 62.300 -0.462 0.000 0.945 17 V CB 1.532 32.802 31.823 -0.921 0.000 0.993 17 V HN 0.736 nan 8.190 nan 0.000 0.464 18 D N 4.885 125.181 120.400 -0.173 0.000 2.381 18 D HA 0.421 5.085 4.640 0.041 0.000 0.235 18 D C -0.258 176.041 176.300 -0.002 0.000 1.068 18 D CA -0.222 53.745 54.000 -0.056 0.000 0.832 18 D CB 2.188 42.977 40.800 -0.018 0.000 1.101 18 D HN 0.287 nan 8.370 nan 0.000 0.515 19 L N 1.420 122.682 121.223 0.065 0.000 2.453 19 L HA 0.347 4.711 4.340 0.041 0.000 0.261 19 L C 0.622 177.603 176.870 0.184 0.000 1.179 19 L CA -0.542 54.397 54.840 0.166 0.000 0.813 19 L CB 0.943 43.123 42.059 0.202 0.000 1.110 19 L HN 0.181 nan 8.230 nan 0.000 0.466 20 V N -1.029 119.032 119.914 0.244 0.000 3.046 20 V HA 0.493 4.637 4.120 0.041 0.000 0.316 20 V C -0.461 175.781 176.094 0.247 0.000 1.104 20 V CA -1.185 61.250 62.300 0.225 0.000 1.006 20 V CB 1.747 33.715 31.823 0.241 0.000 1.058 20 V HN 0.701 nan 8.190 nan 0.000 0.440 21 K N 2.528 123.068 120.400 0.232 0.000 2.322 21 K HA 0.444 4.789 4.320 0.041 0.000 0.283 21 K C -2.485 174.291 176.600 0.294 0.000 1.042 21 K CA -1.591 54.834 56.287 0.231 0.000 0.958 21 K CB 0.934 33.546 32.500 0.187 0.000 0.984 21 K HN 0.590 nan 8.250 nan 0.000 0.473 22 P HA -0.038 nan 4.420 nan 0.000 0.267 22 P C -2.280 175.063 177.300 0.071 0.000 1.200 22 P CA -0.927 62.257 63.100 0.139 0.000 0.772 22 P CB 0.345 32.064 31.700 0.031 0.000 0.855 23 P HA 0.063 nan 4.420 nan 0.000 0.255 23 P C -0.230 176.991 177.300 -0.133 0.000 1.248 23 P CA 0.247 63.221 63.100 -0.210 0.000 0.807 23 P CB 0.159 31.599 31.700 -0.433 0.000 1.150 24 F N 0.226 120.308 119.950 0.221 0.000 2.440 24 F HA 0.227 4.780 4.527 0.043 0.000 0.323 24 F C 1.144 177.053 175.800 0.181 0.000 1.192 24 F CA -0.262 57.858 58.000 0.198 0.000 1.252 24 F CB 0.302 39.399 39.000 0.162 0.000 1.214 24 F HN -0.346 nan 8.300 nan 0.000 0.578 25 V N 0.113 120.213 119.914 0.311 0.000 2.638 25 V HA 0.219 4.363 4.120 0.041 0.000 0.306 25 V C -0.694 175.538 176.094 0.229 0.000 1.052 25 V CA -1.201 61.226 62.300 0.211 0.000 0.885 25 V CB 1.571 33.462 31.823 0.114 0.000 0.999 25 V HN 0.829 nan 8.190 nan 0.000 0.424 26 H N 2.691 121.908 119.070 0.245 0.000 2.972 26 H HA 0.522 5.103 4.556 0.042 0.000 0.343 26 H C 0.323 175.826 175.328 0.293 0.000 1.054 26 H CA 0.415 56.599 56.048 0.228 0.000 1.412 26 H CB 0.483 30.368 29.762 0.205 0.000 1.385 26 H HN 0.933 nan 8.280 nan 0.000 0.600 27 A N 4.254 127.254 122.820 0.300 0.000 2.540 27 A HA 0.304 4.649 4.320 0.041 0.000 0.239 27 A C 0.052 177.800 177.584 0.273 0.000 1.061 27 A CA 0.427 52.567 52.037 0.171 0.000 0.758 27 A CB -0.396 18.662 19.000 0.096 0.000 0.991 27 A HN 1.059 nan 8.150 nan 0.000 0.502 28 H N -0.153 118.976 119.070 0.098 0.000 2.918 28 H HA 0.492 5.072 4.556 0.041 0.000 0.303 28 H C -1.921 173.462 175.328 0.092 0.000 1.380 28 H CA -1.095 55.022 56.048 0.116 0.000 1.134 28 H CB 0.711 30.512 29.762 0.065 0.000 1.842 28 H HN 0.513 nan 8.280 nan 0.000 0.533 29 D N 1.013 121.544 120.400 0.217 0.000 2.193 29 D HA 0.154 4.818 4.640 0.041 0.000 0.244 29 D C 0.832 177.303 176.300 0.284 0.000 1.064 29 D CA -0.489 53.592 54.000 0.135 0.000 0.845 29 D CB 2.846 43.709 40.800 0.106 0.000 1.148 29 D HN 0.512 nan 8.370 nan 0.000 0.464 30 Q N 0.245 120.104 119.800 0.098 0.000 2.016 30 Q HA 0.004 4.368 4.340 0.041 0.000 0.200 30 Q C 0.412 176.526 176.000 0.189 0.000 0.978 30 Q CA 0.820 56.693 55.803 0.117 0.000 0.833 30 Q CB 0.301 28.942 28.738 -0.162 0.000 0.895 30 Q HN 0.287 nan 8.270 nan 0.000 0.427 31 V N 1.095 121.032 119.914 0.038 0.000 2.427 31 V HA 0.406 4.551 4.120 0.041 0.000 0.286 31 V C -0.269 175.737 176.094 -0.146 0.000 1.034 31 V CA -0.806 61.474 62.300 -0.035 0.000 0.893 31 V CB 1.277 33.068 31.823 -0.054 0.000 0.982 31 V HN 0.223 nan 8.190 nan 0.000 0.452 32 A N 4.151 126.739 122.820 -0.387 0.000 2.451 32 A HA 0.322 4.667 4.320 0.041 0.000 0.266 32 A C 0.952 178.397 177.584 -0.233 0.000 1.119 32 A CA -0.151 51.558 52.037 -0.546 0.000 0.786 32 A CB 0.009 18.540 19.000 -0.782 0.000 1.061 32 A HN 0.925 nan 8.150 nan 0.000 0.503 33 K N 0.990 121.302 120.400 -0.147 0.000 2.404 33 K HA 0.041 4.385 4.320 0.041 0.000 0.194 33 K C 0.607 177.167 176.600 -0.066 0.000 1.023 33 K CA 0.965 57.203 56.287 -0.082 0.000 1.094 33 K CB 0.142 32.612 32.500 -0.051 0.000 0.841 33 K HN 0.887 nan 8.250 nan 0.000 0.523 34 T N -2.895 111.614 114.554 -0.074 0.000 2.926 34 T HA 0.557 4.932 4.350 0.041 0.000 0.289 34 T C 0.632 175.299 174.700 -0.055 0.000 1.054 34 T CA -0.916 61.155 62.100 -0.049 0.000 1.015 34 T CB 1.927 70.778 68.868 -0.029 0.000 1.167 34 T HN 0.048 nan 8.240 nan 0.000 0.526 35 G N 0.486 109.267 108.800 -0.031 0.000 2.611 35 G HA2 0.529 4.513 3.960 0.041 0.000 0.273 35 G HA3 0.529 4.513 3.960 0.041 0.000 0.273 35 G C -2.548 172.352 174.900 0.000 0.000 1.305 35 G CA -1.502 43.586 45.100 -0.019 0.000 1.010 35 G HN 0.682 nan 8.290 nan 0.000 0.509 36 P HA 0.082 nan 4.420 nan 0.000 0.263 36 P C -0.236 177.113 177.300 0.081 0.000 1.168 36 P CA 0.719 63.853 63.100 0.057 0.000 0.759 36 P CB 0.298 32.045 31.700 0.080 0.000 0.782 37 R N 0.751 121.309 120.500 0.097 0.000 2.799 37 R HA 0.690 5.055 4.340 0.041 0.000 0.270 37 R C -1.628 174.740 176.300 0.113 0.000 1.010 37 R CA -1.179 54.968 56.100 0.079 0.000 0.916 37 R CB 0.737 31.055 30.300 0.029 0.000 1.228 37 R HN 0.032 nan 8.270 nan 0.000 0.469 38 V N 2.127 122.068 119.914 0.045 0.000 2.368 38 V HA 0.240 4.385 4.120 0.041 0.000 0.266 38 V C -0.256 175.813 176.094 -0.042 0.000 1.045 38 V CA -0.621 61.688 62.300 0.015 0.000 0.899 38 V CB 1.232 33.019 31.823 -0.061 0.000 1.006 38 V HN 0.483 nan 8.190 nan 0.000 0.470 39 V N 5.326 125.209 119.914 -0.052 0.000 2.333 39 V HA 0.330 4.475 4.120 0.041 0.000 0.274 39 V C 0.250 176.206 176.094 -0.231 0.000 1.028 39 V CA -0.608 61.596 62.300 -0.160 0.000 0.851 39 V CB 1.006 32.768 31.823 -0.100 0.000 1.000 39 V HN 0.875 nan 8.190 nan 0.000 0.456 40 E N 4.645 124.653 120.200 -0.319 0.000 2.146 40 E HA 0.548 4.922 4.350 0.041 0.000 0.282 40 E C -1.292 175.085 176.600 -0.373 0.000 0.989 40 E CA -0.207 56.062 56.400 -0.218 0.000 0.799 40 E CB 1.380 30.992 29.700 -0.147 0.000 1.088 40 E HN 0.530 nan 8.360 nan 0.000 0.397 41 F N 0.588 120.487 119.950 -0.084 0.000 2.561 41 F HA 0.431 4.983 4.527 0.042 0.000 0.321 41 F C 0.400 176.175 175.800 -0.042 0.000 1.065 41 F CA -0.700 57.257 58.000 -0.073 0.000 0.934 41 F CB 2.230 41.183 39.000 -0.078 0.000 1.215 41 F HN 0.128 nan 8.300 nan 0.000 0.471 42 T N 3.252 117.903 114.554 0.161 0.000 2.848 42 T HA 0.643 5.017 4.350 0.041 0.000 0.285 42 T C -0.626 174.142 174.700 0.113 0.000 0.995 42 T CA -0.658 61.507 62.100 0.108 0.000 0.970 42 T CB 1.242 70.150 68.868 0.065 0.000 0.976 42 T HN 0.391 nan 8.240 nan 0.000 0.441 43 M N 2.132 121.793 119.600 0.101 0.000 2.457 43 M HA 0.426 4.931 4.480 0.041 0.000 0.300 43 M C -0.692 175.683 176.300 0.125 0.000 1.141 43 M CA -0.744 54.627 55.300 0.117 0.000 0.901 43 M CB 2.614 35.282 32.600 0.114 0.000 1.687 43 M HN 0.438 nan 8.290 nan 0.000 0.449 44 T N 3.444 118.068 114.554 0.116 0.000 2.770 44 T HA 0.557 4.931 4.350 0.041 0.000 0.283 44 T C 0.000 174.740 174.700 0.066 0.000 0.988 44 T CA -0.499 61.651 62.100 0.083 0.000 0.957 44 T CB 0.617 69.521 68.868 0.060 0.000 0.930 44 T HN 0.431 nan 8.240 nan 0.000 0.443 45 I N 2.993 123.574 120.570 0.019 0.000 2.588 45 I HA 0.187 4.381 4.170 0.041 0.000 0.283 45 I C 0.778 176.833 176.117 -0.104 0.000 1.119 45 I CA 0.208 61.437 61.300 -0.118 0.000 1.419 45 I CB 0.523 38.377 38.000 -0.243 0.000 1.394 45 I HN 0.582 nan 8.210 nan 0.000 0.562 46 E N 5.815 125.934 120.200 -0.137 0.000 2.283 46 E HA 0.278 4.653 4.350 0.041 0.000 0.258 46 E C -1.217 175.313 176.600 -0.116 0.000 0.893 46 E CA -0.632 55.717 56.400 -0.085 0.000 0.798 46 E CB 1.082 30.760 29.700 -0.038 0.000 1.242 46 E HN 0.503 nan 8.360 nan 0.000 0.414 47 E N 4.297 124.448 120.200 -0.082 0.000 2.259 47 E HA 0.216 4.590 4.350 0.041 0.000 0.281 47 E C -0.590 175.994 176.600 -0.025 0.000 1.037 47 E CA -0.079 56.288 56.400 -0.055 0.000 0.854 47 E CB 0.963 30.664 29.700 0.000 0.000 1.051 47 E HN 0.349 nan 8.360 nan 0.000 0.409 48 K N 1.673 122.048 120.400 -0.042 0.000 2.551 48 K HA 0.391 4.736 4.320 0.041 0.000 0.269 48 K C -1.044 175.479 176.600 -0.129 0.000 0.949 48 K CA -1.076 55.176 56.287 -0.059 0.000 0.849 48 K CB 1.475 33.941 32.500 -0.057 0.000 1.411 48 K HN 0.080 nan 8.250 nan 0.000 0.432 49 K N 1.878 122.163 120.400 -0.192 0.000 2.350 49 K HA 0.297 4.641 4.320 0.041 0.000 0.279 49 K C -0.606 175.871 176.600 -0.204 0.000 1.027 49 K CA -0.151 55.955 56.287 -0.302 0.000 0.969 49 K CB 0.467 32.785 32.500 -0.304 0.000 0.954 49 K HN 0.391 nan 8.250 nan 0.000 0.474 50 L N 2.739 123.825 121.223 -0.229 0.000 2.436 50 L HA 0.348 4.713 4.340 0.041 0.000 0.268 50 L C -0.767 175.971 176.870 -0.221 0.000 0.974 50 L CA -1.260 53.466 54.840 -0.190 0.000 0.826 50 L CB 2.179 44.132 42.059 -0.176 0.000 1.291 50 L HN 0.290 nan 8.230 nan 0.000 0.406 51 V N 4.289 124.100 119.914 -0.172 0.000 2.432 51 V HA 0.173 4.317 4.120 0.041 0.000 0.271 51 V C 0.977 176.964 176.094 -0.179 0.000 1.046 51 V CA -0.081 62.119 62.300 -0.167 0.000 0.945 51 V CB 1.343 33.100 31.823 -0.109 0.000 0.992 51 V HN 0.737 nan 8.190 nan 0.000 0.471 52 I N 0.583 121.005 120.570 -0.246 0.000 4.057 52 I HA 0.421 4.616 4.170 0.041 0.000 0.334 52 I C 0.183 176.221 176.117 -0.132 0.000 1.308 52 I CA -0.069 61.079 61.300 -0.253 0.000 1.125 52 I CB 0.564 38.250 38.000 -0.523 0.000 1.034 52 I HN 0.650 nan 8.210 nan 0.000 0.401 53 D N -0.450 119.902 120.400 -0.081 0.000 2.626 53 D HA 0.297 4.962 4.640 0.041 0.000 0.278 53 D C 0.651 176.956 176.300 0.009 0.000 1.211 53 D CA -0.827 53.183 54.000 0.017 0.000 0.903 53 D CB 0.875 41.758 40.800 0.139 0.000 1.408 53 D HN -0.292 nan 8.370 nan 0.000 0.454 54 R N -0.001 120.514 120.500 0.024 0.000 2.148 54 R HA -0.012 4.353 4.340 0.041 0.000 0.227 54 R C 1.078 177.392 176.300 0.022 0.000 1.103 54 R CA 0.963 57.073 56.100 0.017 0.000 0.983 54 R CB -0.618 29.692 30.300 0.018 0.000 0.874 54 R HN 0.576 nan 8.270 nan 0.000 0.451 55 E N -0.524 119.701 120.200 0.042 0.000 2.347 55 E HA 0.021 4.395 4.350 0.041 0.000 0.196 55 E C 1.052 177.673 176.600 0.035 0.000 1.008 55 E CA 0.963 57.391 56.400 0.048 0.000 0.852 55 E CB -0.033 29.720 29.700 0.087 0.000 0.783 55 E HN 0.536 nan 8.360 nan 0.000 0.505 56 G N 0.139 108.949 108.800 0.016 0.000 2.159 56 G HA2 -0.259 3.725 3.960 0.041 0.000 0.227 56 G HA3 -0.259 3.725 3.960 0.041 0.000 0.227 56 G C 0.303 175.188 174.900 -0.024 0.000 0.986 56 G CA 0.113 45.207 45.100 -0.009 0.000 0.651 56 G HN 0.231 nan 8.290 nan 0.000 0.523 57 T N 1.032 115.577 114.554 -0.014 0.000 2.871 57 T HA 0.358 4.732 4.350 0.041 0.000 0.296 57 T C 0.198 174.791 174.700 -0.179 0.000 0.998 57 T CA 1.007 63.066 62.100 -0.069 0.000 1.162 57 T CB 1.327 70.127 68.868 -0.113 0.000 0.947 57 T HN 0.478 nan 8.240 nan 0.000 0.536 58 E N 3.254 123.359 120.200 -0.158 0.000 2.176 58 E HA 0.547 4.921 4.350 0.041 0.000 0.267 58 E C -0.400 176.070 176.600 -0.217 0.000 0.893 58 E CA -0.815 55.469 56.400 -0.194 0.000 0.761 58 E CB 0.816 30.430 29.700 -0.143 0.000 1.133 58 E HN 0.697 nan 8.360 nan 0.000 0.409 59 I N 0.032 120.425 120.570 -0.295 0.000 3.067 59 I HA 0.465 4.660 4.170 0.041 0.000 0.312 59 I C -0.511 175.447 176.117 -0.265 0.000 1.073 59 I CA -1.028 60.128 61.300 -0.240 0.000 1.016 59 I CB 1.997 39.770 38.000 -0.379 0.000 1.227 59 I HN 0.469 nan 8.210 nan 0.000 0.456 60 H N 3.126 122.141 119.070 -0.091 0.000 2.872 60 H HA 0.513 5.093 4.556 0.041 0.000 0.273 60 H C -0.157 175.099 175.328 -0.120 0.000 1.205 60 H CA -0.353 55.649 56.048 -0.076 0.000 1.342 60 H CB 1.165 30.916 29.762 -0.019 0.000 1.469 60 H HN 0.798 nan 8.280 nan 0.000 0.487 61 A N 4.213 126.983 122.820 -0.084 0.000 2.322 61 A HA 0.509 4.853 4.320 0.041 0.000 0.269 61 A C 0.258 177.776 177.584 -0.109 0.000 1.094 61 A CA -0.494 51.497 52.037 -0.077 0.000 0.807 61 A CB 0.564 19.525 19.000 -0.065 0.000 1.047 61 A HN 0.709 nan 8.150 nan 0.000 0.487 62 M N 2.416 121.926 119.600 -0.150 0.000 2.085 62 M HA 0.359 4.863 4.480 0.041 0.000 0.309 62 M C -0.213 175.937 176.300 -0.250 0.000 0.947 62 M CA -0.257 54.900 55.300 -0.239 0.000 0.918 62 M CB 1.863 34.266 32.600 -0.328 0.000 1.504 62 M HN 0.838 nan 8.290 nan 0.000 0.420 63 T N -0.429 113.960 114.554 -0.276 0.000 2.908 63 T HA 0.702 5.077 4.350 0.041 0.000 0.290 63 T C -0.797 173.727 174.700 -0.293 0.000 1.034 63 T CA -0.645 61.337 62.100 -0.197 0.000 1.010 63 T CB 1.204 70.040 68.868 -0.055 0.000 1.068 63 T HN 0.287 nan 8.240 nan 0.000 0.481 64 F N 2.549 122.506 119.950 0.013 0.000 2.404 64 F HA 0.440 4.991 4.527 0.041 0.000 0.358 64 F C 1.238 177.074 175.800 0.059 0.000 1.120 64 F CA -0.431 57.593 58.000 0.041 0.000 1.144 64 F CB 0.374 39.452 39.000 0.130 0.000 1.133 64 F HN 0.762 nan 8.300 nan 0.000 0.495 65 N N 2.141 120.957 118.700 0.194 0.000 2.800 65 N HA -0.194 4.571 4.740 0.041 0.000 0.250 65 N C 0.970 176.542 175.510 0.103 0.000 1.078 65 N CA 1.324 54.461 53.050 0.145 0.000 0.804 65 N CB -1.155 37.436 38.487 0.173 0.000 1.135 65 N HN 1.069 nan 8.380 nan 0.000 0.565 66 G N -2.488 106.353 108.800 0.068 0.000 2.175 66 G HA2 -0.238 3.747 3.960 0.041 0.000 0.244 66 G HA3 -0.238 3.747 3.960 0.041 0.000 0.244 66 G C -0.024 174.901 174.900 0.042 0.000 0.982 66 G CA 0.914 46.036 45.100 0.038 0.000 0.641 66 G HN 1.481 nan 8.290 nan 0.000 0.527 67 S N -1.173 114.571 115.700 0.073 0.000 2.566 67 S HA 0.822 5.317 4.470 0.041 0.000 0.298 67 S C -0.654 173.988 174.600 0.071 0.000 1.083 67 S CA -0.533 57.707 58.200 0.068 0.000 0.978 67 S CB 3.116 66.372 63.200 0.093 0.000 1.073 67 S HN 1.021 nan 8.310 nan 0.000 0.491 68 V N 3.463 123.404 119.914 0.044 0.000 2.378 68 V HA 0.515 4.660 4.120 0.041 0.000 0.288 68 V C -2.088 173.995 176.094 -0.019 0.000 1.016 68 V CA -1.872 60.448 62.300 0.034 0.000 0.840 68 V CB 1.358 33.221 31.823 0.068 0.000 0.994 68 V HN 0.859 nan 8.190 nan 0.000 0.431 69 P HA 0.169 nan 4.420 nan 0.000 0.273 69 P C 0.429 177.797 177.300 0.114 0.000 1.250 69 P CA 0.109 63.205 63.100 -0.006 0.000 0.793 69 P CB 0.804 32.446 31.700 -0.097 0.000 1.011 70 G N 0.632 109.553 108.800 0.202 0.000 2.699 70 G HA2 0.234 4.219 3.960 0.041 0.000 0.246 70 G HA3 0.234 4.219 3.960 0.041 0.000 0.246 70 G C -2.244 172.858 174.900 0.336 0.000 1.219 70 G CA -0.824 44.471 45.100 0.325 0.000 0.866 70 G HN 0.437 nan 8.290 nan 0.000 0.572 71 P HA 0.096 nan 4.420 nan 0.000 0.272 71 P C -0.329 177.143 177.300 0.288 0.000 1.223 71 P CA -0.523 62.771 63.100 0.324 0.000 0.784 71 P CB 0.981 32.846 31.700 0.275 0.000 0.923 72 L N 3.110 124.455 121.223 0.204 0.000 2.361 72 L HA 0.228 4.593 4.340 0.041 0.000 0.278 72 L C 0.259 177.213 176.870 0.139 0.000 1.113 72 L CA 0.264 55.085 54.840 -0.033 0.000 0.849 72 L CB -0.262 41.669 42.059 -0.214 0.000 1.155 72 L HN 0.295 nan 8.230 nan 0.000 0.452 73 M N 5.001 124.656 119.600 0.092 0.000 2.277 73 M HA 0.490 4.995 4.480 0.041 0.000 0.350 73 M C -0.876 175.505 176.300 0.135 0.000 1.180 73 M CA -0.576 54.786 55.300 0.102 0.000 1.103 73 M CB 1.658 34.006 32.600 -0.419 0.000 1.577 73 M HN 0.278 nan 8.290 nan 0.000 0.459 74 V N 3.872 124.025 119.914 0.398 0.000 2.531 74 V HA 0.732 4.877 4.120 0.041 0.000 0.301 74 V C -0.286 175.924 176.094 0.193 0.000 1.034 74 V CA -0.728 61.596 62.300 0.040 0.000 0.865 74 V CB 1.653 33.181 31.823 -0.491 0.000 0.995 74 V HN 0.786 nan 8.190 nan 0.000 0.424 75 V N 1.788 121.716 119.914 0.024 0.000 3.105 75 V HA 0.751 4.896 4.120 0.041 0.000 0.311 75 V C -1.017 174.963 176.094 -0.189 0.000 1.287 75 V CA -0.863 61.450 62.300 0.021 0.000 1.066 75 V CB 2.279 34.144 31.823 0.071 0.000 1.105 75 V HN 0.833 nan 8.190 nan 0.000 0.462 76 H N -0.500 118.597 119.070 0.045 0.000 2.616 76 H HA 0.570 5.151 4.556 0.042 0.000 0.353 76 H C -0.310 175.023 175.328 0.008 0.000 1.170 76 H CA -0.252 55.818 56.048 0.035 0.000 1.212 76 H CB 1.389 31.168 29.762 0.028 0.000 1.653 76 H HN 0.930 nan 8.280 nan 0.000 0.537 77 E N 0.919 121.205 120.200 0.143 0.000 2.465 77 E HA -0.147 4.227 4.350 0.041 0.000 0.260 77 E C -0.340 176.267 176.600 0.012 0.000 0.980 77 E CA 0.497 56.936 56.400 0.066 0.000 0.927 77 E CB -0.024 29.726 29.700 0.083 0.000 0.934 77 E HN 0.802 nan 8.360 nan 0.000 0.459 78 N N 2.080 120.737 118.700 -0.071 0.000 2.828 78 N HA -0.187 4.578 4.740 0.041 0.000 0.248 78 N C -0.988 174.381 175.510 -0.236 0.000 1.044 78 N CA 0.850 53.797 53.050 -0.171 0.000 0.851 78 N CB -0.484 37.941 38.487 -0.103 0.000 1.136 78 N HN 0.554 nan 8.380 nan 0.000 0.572 79 D N -0.334 119.980 120.400 -0.143 0.000 2.363 79 D HA 0.094 4.758 4.640 0.041 0.000 0.240 79 D C 0.070 176.153 176.300 -0.361 0.000 1.236 79 D CA 0.614 54.542 54.000 -0.120 0.000 0.927 79 D CB 0.285 41.080 40.800 -0.009 0.000 1.150 79 D HN 0.097 nan 8.370 nan 0.000 0.458 80 Y N -0.611 119.603 120.300 -0.143 0.000 2.341 80 Y HA 0.347 4.922 4.550 0.043 0.000 0.337 80 Y C 0.205 175.909 175.900 -0.326 0.000 1.014 80 Y CA -0.911 57.041 58.100 -0.247 0.000 1.111 80 Y CB 1.329 39.688 38.460 -0.167 0.000 1.194 80 Y HN -0.085 nan 8.280 nan 0.000 0.462 81 V N 3.403 123.003 119.914 -0.524 0.000 2.406 81 V HA 0.231 4.376 4.120 0.041 0.000 0.272 81 V C -0.211 175.654 176.094 -0.383 0.000 1.043 81 V CA -0.728 61.241 62.300 -0.551 0.000 0.915 81 V CB 1.173 32.257 31.823 -1.231 0.000 0.988 81 V HN 0.759 nan 8.190 nan 0.000 0.466 82 E N 4.461 124.597 120.200 -0.106 0.000 2.186 82 E HA 0.496 4.871 4.350 0.041 0.000 0.255 82 E C -1.484 175.140 176.600 0.040 0.000 0.881 82 E CA -0.736 55.635 56.400 -0.049 0.000 0.752 82 E CB 1.534 31.210 29.700 -0.040 0.000 1.176 82 E HN 0.580 nan 8.360 nan 0.000 0.421 83 L N 4.635 125.879 121.223 0.036 0.000 2.296 83 L HA 0.447 4.811 4.340 0.041 0.000 0.286 83 L C -0.716 176.203 176.870 0.081 0.000 1.023 83 L CA -0.425 54.468 54.840 0.089 0.000 0.812 83 L CB 1.279 43.394 42.059 0.094 0.000 1.223 83 L HN 0.485 nan 8.230 nan 0.000 0.421 84 R N 4.901 125.449 120.500 0.080 0.000 2.196 84 R HA 0.462 4.827 4.340 0.041 0.000 0.340 84 R C -1.463 174.885 176.300 0.081 0.000 1.043 84 R CA -0.668 55.472 56.100 0.068 0.000 0.883 84 R CB 0.627 30.958 30.300 0.052 0.000 1.078 84 R HN 0.671 nan 8.270 nan 0.000 0.462 85 L N 6.881 128.157 121.223 0.088 0.000 2.287 85 L HA 0.486 4.850 4.340 0.041 0.000 0.287 85 L C -1.063 175.865 176.870 0.097 0.000 1.022 85 L CA -0.295 54.610 54.840 0.109 0.000 0.814 85 L CB 1.357 43.495 42.059 0.131 0.000 1.217 85 L HN 0.599 nan 8.230 nan 0.000 0.420 86 I N 4.695 125.321 120.570 0.094 0.000 2.406 86 I HA 0.367 4.562 4.170 0.041 0.000 0.290 86 I C -0.424 175.736 176.117 0.072 0.000 0.999 86 I CA -0.571 60.773 61.300 0.074 0.000 1.124 86 I CB 1.675 39.712 38.000 0.061 0.000 1.289 86 I HN 0.554 nan 8.210 nan 0.000 0.441 87 N N 8.322 127.065 118.700 0.073 0.000 2.800 87 N HA 0.405 5.170 4.740 0.041 0.000 0.240 87 N C -2.725 172.824 175.510 0.064 0.000 1.096 87 N CA -2.149 50.948 53.050 0.078 0.000 0.877 87 N CB 0.985 39.546 38.487 0.123 0.000 1.138 87 N HN 0.138 nan 8.380 nan 0.000 0.509 88 P HA 0.051 nan 4.420 nan 0.000 0.269 88 P C 0.263 177.588 177.300 0.043 0.000 1.217 88 P CA -0.057 63.067 63.100 0.040 0.000 0.783 88 P CB 0.658 32.377 31.700 0.032 0.000 0.898 89 D N -0.891 119.530 120.400 0.036 0.000 2.378 89 D HA -0.111 4.554 4.640 0.041 0.000 0.227 89 D C 0.938 177.258 176.300 0.033 0.000 1.012 89 D CA 0.947 54.968 54.000 0.034 0.000 0.905 89 D CB -1.188 39.629 40.800 0.028 0.000 0.895 89 D HN 0.351 nan 8.370 nan 0.000 0.532 90 T N -3.384 111.189 114.554 0.032 0.000 3.088 90 T HA -0.002 4.372 4.350 0.041 0.000 0.259 90 T C 0.866 175.588 174.700 0.037 0.000 1.122 90 T CA -0.300 61.818 62.100 0.030 0.000 1.095 90 T CB -0.237 68.646 68.868 0.025 0.000 0.930 90 T HN -0.048 nan 8.240 nan 0.000 0.508 91 N N 1.374 120.101 118.700 0.046 0.000 2.445 91 N HA 0.227 4.992 4.740 0.041 0.000 0.264 91 N C 1.104 176.650 175.510 0.061 0.000 1.227 91 N CA 0.034 53.122 53.050 0.063 0.000 0.963 91 N CB 1.458 40.002 38.487 0.096 0.000 1.188 91 N HN 0.201 nan 8.380 nan 0.000 0.491 92 T N -0.451 114.142 114.554 0.064 0.000 3.000 92 T HA 0.304 4.679 4.350 0.041 0.000 0.248 92 T C 0.591 175.304 174.700 0.022 0.000 1.034 92 T CA 0.234 62.358 62.100 0.041 0.000 1.060 92 T CB 0.074 68.963 68.868 0.035 0.000 0.983 92 T HN 0.280 nan 8.240 nan 0.000 0.482 93 L N 1.720 122.946 121.223 0.004 0.000 2.332 93 L HA 0.640 5.005 4.340 0.041 0.000 0.269 93 L C -0.436 176.279 176.870 -0.259 0.000 1.016 93 L CA -1.461 53.303 54.840 -0.128 0.000 0.809 93 L CB 1.441 43.370 42.059 -0.217 0.000 1.280 93 L HN 0.116 nan 8.230 nan 0.000 0.447 94 L N 0.961 122.030 121.223 -0.257 0.000 2.397 94 L HA 0.379 4.743 4.340 0.041 0.000 0.271 94 L C -0.543 176.040 176.870 -0.478 0.000 1.148 94 L CA 0.649 55.347 54.840 -0.236 0.000 0.825 94 L CB 0.150 42.135 42.059 -0.123 0.000 1.117 94 L HN 0.403 nan 8.230 nan 0.000 0.456 95 H N 3.065 122.144 119.070 0.015 0.000 2.949 95 H HA 0.612 5.192 4.556 0.041 0.000 0.356 95 H C -0.916 174.418 175.328 0.010 0.000 1.212 95 H CA -0.706 55.338 56.048 -0.005 0.000 1.136 95 H CB 1.960 31.726 29.762 0.008 0.000 1.869 95 H HN 0.811 nan 8.280 nan 0.000 0.556 96 N N 0.271 119.078 118.700 0.178 0.000 3.449 96 N HA 0.385 5.150 4.740 0.041 0.000 0.312 96 N C -1.524 174.109 175.510 0.205 0.000 1.582 96 N CA -0.690 52.448 53.050 0.147 0.000 0.850 96 N CB 1.864 40.394 38.487 0.071 0.000 1.822 96 N HN 0.630 nan 8.380 nan 0.000 0.577 97 I N -0.653 119.984 120.570 0.112 0.000 2.644 97 I HA 0.378 4.572 4.170 0.041 0.000 0.291 97 I C -1.868 174.182 176.117 -0.111 0.000 1.180 97 I CA -0.480 60.816 61.300 -0.006 0.000 1.040 97 I CB 1.893 39.796 38.000 -0.162 0.000 1.255 97 I HN 0.407 nan 8.210 nan 0.000 0.422 98 D N 7.292 127.535 120.400 -0.262 0.000 2.381 98 D HA 0.379 5.043 4.640 0.041 0.000 0.235 98 D C -1.170 174.893 176.300 -0.395 0.000 1.068 98 D CA 0.280 54.114 54.000 -0.278 0.000 0.832 98 D CB 1.319 41.888 40.800 -0.385 0.000 1.101 98 D HN 0.152 nan 8.370 nan 0.000 0.515 99 F N 1.258 121.060 119.950 -0.248 0.000 2.405 99 F HA 0.209 4.760 4.527 0.039 0.000 0.355 99 F C 1.914 177.609 175.800 -0.175 0.000 1.121 99 F CA -0.437 57.404 58.000 -0.265 0.000 1.112 99 F CB 1.019 39.678 39.000 -0.568 0.000 1.126 99 F HN 0.494 nan 8.300 nan 0.000 0.481 100 H N 1.911 120.973 119.070 -0.015 0.000 2.545 100 H HA -0.060 4.519 4.556 0.038 0.000 0.282 100 H C 1.867 177.089 175.328 -0.177 0.000 1.020 100 H CA 0.500 56.560 56.048 0.019 0.000 1.243 100 H CB 0.450 30.340 29.762 0.214 0.000 1.377 100 H HN 0.768 nan 8.280 nan 0.000 0.581 101 A N 1.100 123.687 122.820 -0.388 0.000 2.119 101 A HA 0.220 4.565 4.320 0.041 0.000 0.217 101 A C 1.420 178.614 177.584 -0.650 0.000 1.153 101 A CA 0.623 52.016 52.037 -1.073 0.000 0.692 101 A CB -0.057 18.481 19.000 -0.771 0.000 0.799 101 A HN 0.324 nan 8.150 nan 0.000 0.458 102 A N -0.999 121.420 122.820 -0.668 0.000 2.281 102 A HA 0.638 4.982 4.320 0.041 0.000 0.329 102 A C -0.086 177.306 177.584 -0.321 0.000 1.122 102 A CA -0.232 51.368 52.037 -0.728 0.000 0.850 102 A CB 0.580 18.796 19.000 -1.307 0.000 1.207 102 A HN 0.145 nan 8.150 nan 0.000 0.495 103 T N 0.566 115.005 114.554 -0.191 0.000 2.809 103 T HA 0.681 5.056 4.350 0.041 0.000 0.284 103 T C 0.043 174.706 174.700 -0.062 0.000 0.992 103 T CA 0.535 62.578 62.100 -0.096 0.000 0.957 103 T CB 0.933 69.771 68.868 -0.051 0.000 0.942 103 T HN 2.203 nan 8.240 nan 0.000 0.439 104 G N 1.880 110.648 108.800 -0.052 0.000 2.587 104 G HA2 0.410 4.394 3.960 0.041 0.000 0.686 104 G HA3 0.410 4.394 3.960 0.041 0.000 0.686 104 G C 0.176 175.060 174.900 -0.028 0.000 1.236 104 G CA -0.283 44.800 45.100 -0.027 0.000 0.820 104 G HN 1.803 nan 8.290 nan 0.000 0.645 105 A N -0.383 122.431 122.820 -0.010 0.000 2.640 105 A HA 0.088 4.433 4.320 0.041 0.000 0.300 105 A C 1.595 179.175 177.584 -0.007 0.000 1.499 105 A CA 1.709 53.745 52.037 -0.002 0.000 0.759 105 A CB -1.844 17.161 19.000 0.008 0.000 1.048 105 A HN 2.598 nan 8.150 nan 0.000 0.450 106 L N -4.308 116.908 121.223 -0.012 0.000 4.696 106 L HA -0.286 4.079 4.340 0.041 0.000 0.425 106 L C 1.617 178.472 176.870 -0.026 0.000 1.115 106 L CA 0.907 55.741 54.840 -0.010 0.000 0.996 106 L CB -1.782 40.281 42.059 0.006 0.000 2.077 106 L HN 2.440 nan 8.230 nan 0.000 0.792 107 G N -1.926 106.843 108.800 -0.051 0.000 2.159 107 G HA2 0.148 4.133 3.960 0.041 0.000 0.227 107 G HA3 0.148 4.133 3.960 0.041 0.000 0.227 107 G C 1.040 175.900 174.900 -0.067 0.000 0.986 107 G CA 0.488 45.535 45.100 -0.088 0.000 0.651 107 G HN 1.679 nan 8.290 nan 0.000 0.523 108 G N -1.513 107.274 108.800 -0.023 0.000 2.253 108 G HA2 0.143 4.128 3.960 0.041 0.000 0.209 108 G HA3 0.143 4.128 3.960 0.041 0.000 0.209 108 G C 1.890 176.811 174.900 0.036 0.000 0.997 108 G CA 1.110 46.231 45.100 0.034 0.000 0.640 108 G HN 1.813 nan 8.290 nan 0.000 0.496 109 G N 1.031 109.836 108.800 0.010 0.000 2.432 109 G HA2 0.232 4.217 3.960 0.041 0.000 0.219 109 G HA3 0.232 4.217 3.960 0.041 0.000 0.219 109 G C 1.864 176.778 174.900 0.023 0.000 1.135 109 G CA 2.348 47.457 45.100 0.016 0.000 0.767 109 G HN 1.571 nan 8.290 nan 0.000 0.550 110 A N -0.072 122.760 122.820 0.019 0.000 2.119 110 A HA 0.320 4.665 4.320 0.041 0.000 0.217 110 A C 2.085 179.684 177.584 0.024 0.000 1.153 110 A CA 0.667 52.715 52.037 0.018 0.000 0.692 110 A CB -0.122 18.887 19.000 0.014 0.000 0.799 110 A HN 0.374 nan 8.150 nan 0.000 0.458 111 L N -0.947 120.296 121.223 0.033 0.000 2.766 111 L HA 0.095 4.459 4.340 0.041 0.000 0.242 111 L C 1.333 178.233 176.870 0.050 0.000 1.136 111 L CA 0.946 55.810 54.840 0.040 0.000 0.933 111 L CB 0.405 42.491 42.059 0.045 0.000 1.241 111 L HN 0.447 nan 8.230 nan 0.000 0.522 112 T N -4.746 109.841 114.554 0.055 0.000 3.288 112 T HA 0.207 4.581 4.350 0.041 0.000 0.293 112 T C 0.390 175.132 174.700 0.069 0.000 1.008 112 T CA -0.430 61.713 62.100 0.071 0.000 0.929 112 T CB 0.052 68.976 68.868 0.094 0.000 1.152 112 T HN 0.062 nan 8.240 nan 0.000 0.517 113 Q N 2.190 122.019 119.800 0.048 0.000 2.262 113 Q HA 0.437 4.802 4.340 0.041 0.000 0.272 113 Q C -0.277 175.749 176.000 0.045 0.000 1.076 113 Q CA -0.409 55.417 55.803 0.039 0.000 0.905 113 Q CB 0.994 29.742 28.738 0.017 0.000 1.182 113 Q HN 0.540 nan 8.270 nan 0.000 0.390 114 V N 0.437 120.387 119.914 0.060 0.000 2.483 114 V HA 0.451 4.596 4.120 0.041 0.000 0.297 114 V C -0.255 175.873 176.094 0.056 0.000 1.027 114 V CA -1.213 61.126 62.300 0.064 0.000 0.855 114 V CB 1.536 33.412 31.823 0.089 0.000 0.995 114 V HN 0.618 nan 8.190 nan 0.000 0.424 115 N N 3.946 122.668 118.700 0.037 0.000 2.424 115 N HA 0.377 5.142 4.740 0.041 0.000 0.257 115 N C -2.672 172.867 175.510 0.049 0.000 1.250 115 N CA -1.130 51.936 53.050 0.028 0.000 0.946 115 N CB 0.817 39.314 38.487 0.016 0.000 1.175 115 N HN 0.445 nan 8.380 nan 0.000 0.477 116 P HA 0.033 nan 4.420 nan 0.000 0.264 116 P C 0.682 178.007 177.300 0.042 0.000 1.193 116 P CA 0.769 63.902 63.100 0.055 0.000 0.763 116 P CB 0.209 31.938 31.700 0.047 0.000 0.810 117 G N 1.520 110.346 108.800 0.043 0.000 2.175 117 G HA2 -0.204 3.781 3.960 0.041 0.000 0.244 117 G HA3 -0.204 3.781 3.960 0.041 0.000 0.244 117 G C -0.073 174.848 174.900 0.036 0.000 0.982 117 G CA -0.264 44.857 45.100 0.035 0.000 0.641 117 G HN 0.548 nan 8.290 nan 0.000 0.527 118 E N 0.137 120.363 120.200 0.043 0.000 2.281 118 E HA 0.622 4.997 4.350 0.041 0.000 0.262 118 E C 0.014 176.644 176.600 0.051 0.000 0.933 118 E CA -0.582 55.844 56.400 0.043 0.000 0.809 118 E CB 1.446 31.170 29.700 0.041 0.000 1.242 118 E HN 0.609 nan 8.360 nan 0.000 0.418 119 E N -0.090 120.138 120.200 0.048 0.000 2.433 119 E HA 0.684 5.059 4.350 0.041 0.000 0.273 119 E C -1.111 175.520 176.600 0.052 0.000 0.950 119 E CA -0.839 55.593 56.400 0.054 0.000 0.796 119 E CB 2.452 32.181 29.700 0.048 0.000 1.330 119 E HN 0.317 nan 8.360 nan 0.000 0.455 120 T N -0.375 114.214 114.554 0.058 0.000 2.853 120 T HA 0.455 4.829 4.350 0.041 0.000 0.311 120 T C -1.594 173.141 174.700 0.058 0.000 1.307 120 T CA -0.467 61.666 62.100 0.055 0.000 1.019 120 T CB 2.069 70.974 68.868 0.062 0.000 1.264 120 T HN 0.480 nan 8.240 nan 0.000 0.497 121 T N 3.312 117.896 114.554 0.050 0.000 2.847 121 T HA 0.613 4.988 4.350 0.041 0.000 0.291 121 T C -1.129 173.602 174.700 0.052 0.000 0.998 121 T CA -0.470 61.659 62.100 0.048 0.000 0.967 121 T CB 1.052 69.938 68.868 0.030 0.000 0.954 121 T HN 0.515 nan 8.240 nan 0.000 0.441 122 L N 3.185 124.450 121.223 0.070 0.000 2.325 122 L HA 0.725 5.089 4.340 0.041 0.000 0.278 122 L C -0.192 176.714 176.870 0.060 0.000 1.023 122 L CA -0.560 54.331 54.840 0.086 0.000 0.811 122 L CB 1.273 43.417 42.059 0.142 0.000 1.249 122 L HN 0.521 nan 8.230 nan 0.000 0.431 123 R N 4.124 124.662 120.500 0.064 0.000 2.599 123 R HA 0.654 5.019 4.340 0.041 0.000 0.295 123 R C -1.795 174.582 176.300 0.128 0.000 0.963 123 R CA -0.582 55.534 56.100 0.027 0.000 0.883 123 R CB 1.361 31.667 30.300 0.010 0.000 1.171 123 R HN 0.680 nan 8.270 nan 0.000 0.450 124 F N 0.478 120.403 119.950 -0.041 0.000 2.613 124 F HA 0.495 5.047 4.527 0.041 0.000 0.310 124 F C -1.283 174.476 175.800 -0.068 0.000 1.085 124 F CA -1.231 56.735 58.000 -0.057 0.000 0.945 124 F CB 1.274 40.183 39.000 -0.152 0.000 1.298 124 F HN 0.258 nan 8.300 nan 0.000 0.455 125 K N 2.220 122.658 120.400 0.063 0.000 2.258 125 K HA 0.683 5.027 4.320 0.041 0.000 0.284 125 K C -0.422 176.123 176.600 -0.092 0.000 1.051 125 K CA -0.530 55.582 56.287 -0.292 0.000 0.923 125 K CB 1.225 33.531 32.500 -0.324 0.000 1.046 125 K HN 0.935 nan 8.250 nan 0.000 0.474 126 A N 3.933 126.620 122.820 -0.221 0.000 3.004 126 A HA 0.074 4.419 4.320 0.041 0.000 0.286 126 A C 1.022 178.555 177.584 -0.085 0.000 1.632 126 A CA -0.352 51.641 52.037 -0.073 0.000 1.339 126 A CB -0.623 18.306 19.000 -0.118 0.000 1.136 126 A HN 0.919 nan 8.150 nan 0.000 0.577 127 T N -1.433 113.082 114.554 -0.066 0.000 3.085 127 T HA 0.091 4.465 4.350 0.041 0.000 0.263 127 T C 0.616 175.320 174.700 0.007 0.000 1.127 127 T CA 0.848 62.920 62.100 -0.045 0.000 1.103 127 T CB -0.201 68.645 68.868 -0.037 0.000 0.921 127 T HN 0.499 nan 8.240 nan 0.000 0.510 128 K N 2.492 122.913 120.400 0.034 0.000 2.376 128 K HA 0.454 4.798 4.320 0.041 0.000 0.257 128 K C -3.036 173.713 176.600 0.248 0.000 0.939 128 K CA -2.465 53.906 56.287 0.140 0.000 0.809 128 K CB 2.291 34.916 32.500 0.208 0.000 1.121 128 K HN 0.073 nan 8.250 nan 0.000 0.425 129 P HA 0.310 nan 4.420 nan 0.000 0.279 129 P C -0.253 177.078 177.300 0.052 0.000 1.239 129 P CA -0.026 63.204 63.100 0.218 0.000 0.789 129 P CB 1.519 33.345 31.700 0.209 0.000 0.933 130 G N 0.735 109.465 108.800 -0.116 0.000 2.356 130 G HA2 0.340 4.325 3.960 0.041 0.000 0.300 130 G HA3 0.340 4.325 3.960 0.041 0.000 0.300 130 G C -1.151 173.359 174.900 -0.651 0.000 1.331 130 G CA -0.382 44.115 45.100 -1.005 0.000 0.905 130 G HN 0.500 nan 8.290 nan 0.000 0.587 131 V N -1.983 117.434 119.914 -0.829 0.000 2.539 131 V HA 0.934 5.079 4.120 0.041 0.000 0.292 131 V C -0.558 175.244 176.094 -0.486 0.000 1.045 131 V CA -0.929 61.156 62.300 -0.358 0.000 0.945 131 V CB 0.892 32.587 31.823 -0.214 0.000 0.993 131 V HN 0.780 nan 8.190 nan 0.000 0.464 132 F N 1.493 121.404 119.950 -0.066 0.000 2.588 132 F HA 0.662 5.221 4.527 0.053 0.000 0.310 132 F C 0.070 175.844 175.800 -0.044 0.000 1.082 132 F CA -1.007 56.994 58.000 0.001 0.000 0.929 132 F CB 2.145 41.186 39.000 0.069 0.000 1.254 132 F HN 0.422 nan 8.300 nan 0.000 0.455 133 V N 2.486 122.454 119.914 0.089 0.000 2.811 133 V HA 0.120 4.265 4.120 0.041 0.000 0.302 133 V C -0.713 175.235 176.094 -0.243 0.000 1.063 133 V CA -0.210 61.987 62.300 -0.172 0.000 1.088 133 V CB 0.562 32.210 31.823 -0.292 0.000 0.982 133 V HN 0.641 nan 8.190 nan 0.000 0.485 134 Y N 2.719 122.853 120.300 -0.277 0.000 2.524 134 Y HA 0.880 5.456 4.550 0.043 0.000 0.344 134 Y C -0.541 175.183 175.900 -0.293 0.000 1.012 134 Y CA -1.547 56.251 58.100 -0.503 0.000 1.068 134 Y CB 1.441 39.355 38.460 -0.910 0.000 1.249 134 Y HN 0.861 nan 8.280 nan 0.000 0.468 135 H N -0.074 118.965 119.070 -0.051 0.000 3.068 135 H HA 0.462 5.042 4.556 0.040 0.000 0.342 135 H C -1.425 174.043 175.328 0.234 0.000 1.284 135 H CA -1.516 54.616 56.048 0.139 0.000 1.181 135 H CB 0.628 30.413 29.762 0.038 0.000 1.898 135 H HN 1.147 nan 8.280 nan 0.000 0.540 136 C N 2.021 121.640 119.300 0.532 0.000 2.676 136 C HA 0.712 5.197 4.460 0.041 0.000 0.416 136 C C 0.790 175.980 174.990 0.332 0.000 1.299 136 C CA 0.778 60.014 59.018 0.363 0.000 2.048 136 C CB -1.144 26.762 27.740 0.277 0.000 2.713 136 C HN 1.044 nan 8.230 nan 0.000 0.624 137 A N 6.213 129.131 122.820 0.163 0.000 3.399 137 A HA 0.509 4.854 4.320 0.041 0.000 0.262 137 A C -2.970 174.624 177.584 0.016 0.000 1.145 137 A CA -0.627 51.498 52.037 0.146 0.000 0.916 137 A CB 0.220 19.344 19.000 0.206 0.000 1.360 137 A HN 0.706 nan 8.150 nan 0.000 0.628 138 P HA 0.231 nan 4.420 nan 0.000 0.282 138 P C -0.063 177.206 177.300 -0.053 0.000 1.262 138 P CA -0.084 62.935 63.100 -0.135 0.000 0.773 138 P CB 0.754 32.254 31.700 -0.333 0.000 0.879 139 E N 2.678 122.865 120.200 -0.021 0.000 2.558 139 E HA 0.093 4.468 4.350 0.041 0.000 0.255 139 E C 1.087 177.690 176.600 0.005 0.000 0.968 139 E CA 1.056 57.458 56.400 0.004 0.000 0.939 139 E CB -0.482 29.219 29.700 0.002 0.000 0.921 139 E HN 0.796 nan 8.360 nan 0.000 0.477 140 G N 4.122 112.940 108.800 0.031 0.000 2.225 140 G HA2 -0.282 3.702 3.960 0.041 0.000 0.254 140 G HA3 -0.282 3.702 3.960 0.041 0.000 0.254 140 G C 0.613 175.567 174.900 0.091 0.000 0.988 140 G CA 0.507 45.631 45.100 0.041 0.000 0.625 140 G HN 0.587 nan 8.290 nan 0.000 0.527 141 M N 0.524 120.199 119.600 0.124 0.000 2.625 141 M HA 0.264 4.768 4.480 0.041 0.000 0.396 141 M C 1.807 178.311 176.300 0.340 0.000 1.174 141 M CA -0.060 55.415 55.300 0.293 0.000 0.898 141 M CB 1.121 33.899 32.600 0.296 0.000 1.450 141 M HN 0.053 nan 8.290 nan 0.000 0.522 142 V N 1.975 122.013 119.914 0.207 0.000 2.237 142 V HA -0.143 4.002 4.120 0.041 0.000 0.245 142 V C -0.485 175.744 176.094 0.224 0.000 1.046 142 V CA 2.064 64.474 62.300 0.183 0.000 1.007 142 V CB -1.658 30.247 31.823 0.138 0.000 0.638 142 V HN 0.315 nan 8.190 nan 0.000 0.445 143 P HA -0.187 nan 4.420 nan 0.000 0.220 143 P C 1.422 178.875 177.300 0.255 0.000 1.148 143 P CA 1.509 64.693 63.100 0.141 0.000 0.803 143 P CB -0.165 31.565 31.700 0.050 0.000 0.782 144 W N 1.431 122.817 121.300 0.144 0.000 2.335 144 W HA -0.172 4.512 4.660 0.040 0.000 0.311 144 W C 2.460 179.081 176.519 0.170 0.000 1.213 144 W CA 1.615 59.057 57.345 0.163 0.000 1.274 144 W CB -1.331 28.305 29.460 0.293 0.000 1.148 144 W HN 0.091 nan 8.180 nan 0.000 0.498 145 H N -1.294 117.845 119.070 0.115 0.000 2.326 145 H HA -0.138 4.442 4.556 0.040 0.000 0.301 145 H C 2.209 177.533 175.328 -0.007 0.000 1.081 145 H CA 2.092 58.102 56.048 -0.062 0.000 1.334 145 H CB -0.552 29.228 29.762 0.030 0.000 1.385 145 H HN -0.009 nan 8.280 nan 0.000 0.504 146 V N 0.944 120.961 119.914 0.172 0.000 2.295 146 V HA -0.231 3.913 4.120 0.041 0.000 0.246 146 V C 2.682 178.802 176.094 0.042 0.000 1.049 146 V CA 2.306 64.650 62.300 0.075 0.000 1.024 146 V CB -0.778 31.026 31.823 -0.032 0.000 0.648 146 V HN 0.617 nan 8.190 nan 0.000 0.447 147 T N -3.325 111.282 114.554 0.089 0.000 3.148 147 T HA 0.010 4.385 4.350 0.041 0.000 0.253 147 T C 1.397 176.210 174.700 0.189 0.000 1.134 147 T CA 0.975 63.156 62.100 0.135 0.000 1.051 147 T CB -0.045 68.994 68.868 0.285 0.000 0.959 147 T HN 0.334 nan 8.240 nan 0.000 0.525 148 S N 0.539 116.297 115.700 0.098 0.000 2.605 148 S HA 0.483 4.977 4.470 0.041 0.000 0.217 148 S C 1.633 176.311 174.600 0.130 0.000 0.958 148 S CA 0.101 58.363 58.200 0.104 0.000 0.919 148 S CB -0.063 63.010 63.200 -0.212 0.000 0.780 148 S HN 0.948 nan 8.310 nan 0.000 0.507 149 G N 1.490 110.323 108.800 0.055 0.000 2.163 149 G HA2 -0.232 3.752 3.960 0.041 0.000 0.213 149 G HA3 -0.232 3.752 3.960 0.041 0.000 0.213 149 G C 0.169 175.076 174.900 0.011 0.000 0.991 149 G CA -0.067 45.044 45.100 0.019 0.000 0.653 149 G HN 0.471 nan 8.290 nan 0.000 0.518 150 M N 1.759 121.362 119.600 0.005 0.000 3.561 150 M HA 0.434 4.938 4.480 0.041 0.000 0.230 150 M C 0.181 176.642 176.300 0.269 0.000 1.387 150 M CA -0.005 55.297 55.300 0.003 0.000 1.570 150 M CB -0.566 31.954 32.600 -0.134 0.000 1.057 150 M HN 0.552 nan 8.290 nan 0.000 0.607 151 N N 0.002 118.859 118.700 0.262 0.000 2.598 151 N HA 0.863 5.627 4.740 0.041 0.000 0.263 151 N C -0.836 174.615 175.510 -0.099 0.000 1.254 151 N CA -0.911 52.218 53.050 0.132 0.000 0.863 151 N CB 1.441 39.952 38.487 0.041 0.000 1.586 151 N HN 0.190 nan 8.380 nan 0.000 0.491 152 G N -0.689 107.711 108.800 -0.668 0.000 2.772 152 G HA2 0.891 4.876 3.960 0.041 0.000 0.284 152 G HA3 0.891 4.876 3.960 0.041 0.000 0.284 152 G C -1.766 172.574 174.900 -0.932 0.000 1.217 152 G CA -0.327 44.300 45.100 -0.789 0.000 0.831 152 G HN 1.044 nan 8.290 nan 0.000 0.523 153 A N -1.072 121.258 122.820 -0.816 0.000 2.609 153 A HA 0.788 5.133 4.320 0.041 0.000 0.291 153 A C -1.762 175.768 177.584 -0.089 0.000 1.096 153 A CA -0.465 51.316 52.037 -0.427 0.000 0.684 153 A CB 1.594 20.309 19.000 -0.475 0.000 1.282 153 A HN 1.491 nan 8.150 nan 0.000 0.412 154 I N 0.864 121.491 120.570 0.094 0.000 2.545 154 I HA 0.654 4.849 4.170 0.041 0.000 0.292 154 I C -0.781 175.404 176.117 0.113 0.000 1.040 154 I CA -0.940 60.444 61.300 0.140 0.000 1.068 154 I CB 1.577 39.743 38.000 0.277 0.000 1.251 154 I HN 0.830 nan 8.210 nan 0.000 0.424 155 M N 8.164 127.781 119.600 0.027 0.000 2.129 155 M HA 0.461 4.966 4.480 0.041 0.000 0.348 155 M C -1.679 174.656 176.300 0.059 0.000 1.116 155 M CA -0.625 54.702 55.300 0.043 0.000 1.022 155 M CB 1.230 33.802 32.600 -0.046 0.000 1.599 155 M HN 0.412 nan 8.290 nan 0.000 0.449 156 V N 7.190 127.201 119.914 0.163 0.000 2.277 156 V HA 0.312 4.456 4.120 0.041 0.000 0.269 156 V C 0.008 176.200 176.094 0.163 0.000 1.036 156 V CA -0.583 61.795 62.300 0.130 0.000 0.821 156 V CB 0.496 32.434 31.823 0.191 0.000 1.052 156 V HN 0.830 nan 8.190 nan 0.000 0.462 157 L N 6.859 128.083 121.223 0.001 0.000 2.417 157 L HA 0.355 4.719 4.340 0.041 0.000 0.268 157 L C -2.020 174.918 176.870 0.114 0.000 1.158 157 L CA -1.605 53.240 54.840 0.009 0.000 0.819 157 L CB 1.105 43.050 42.059 -0.189 0.000 1.112 157 L HN 0.362 nan 8.230 nan 0.000 0.458 158 P HA 0.041 nan 4.420 nan 0.000 0.268 158 P C -0.017 177.392 177.300 0.181 0.000 1.208 158 P CA -0.036 63.130 63.100 0.110 0.000 0.777 158 P CB 0.463 32.183 31.700 0.034 0.000 0.875 159 R N 1.122 121.699 120.500 0.127 0.000 2.152 159 R HA -0.146 4.219 4.340 0.041 0.000 0.232 159 R C 0.814 177.108 176.300 -0.010 0.000 1.117 159 R CA 1.440 57.571 56.100 0.051 0.000 0.981 159 R CB -0.347 29.947 30.300 -0.010 0.000 0.870 159 R HN 0.518 nan 8.270 nan 0.000 0.451 160 D N -0.299 120.104 120.400 0.005 0.000 2.427 160 D HA 0.164 4.829 4.640 0.041 0.000 0.224 160 D C 0.143 176.430 176.300 -0.023 0.000 1.157 160 D CA 0.511 54.498 54.000 -0.021 0.000 0.828 160 D CB 0.309 41.094 40.800 -0.026 0.000 0.974 160 D HN 0.328 nan 8.370 nan 0.000 0.498 161 G N -0.100 108.702 108.800 0.003 0.000 2.760 161 G HA2 -0.229 3.755 3.960 0.041 0.000 0.246 161 G HA3 -0.229 3.755 3.960 0.041 0.000 0.246 161 G C -0.380 174.444 174.900 -0.126 0.000 1.359 161 G CA -0.465 44.608 45.100 -0.044 0.000 0.861 161 G HN 0.251 nan 8.290 nan 0.000 0.541 162 L N 0.340 121.445 121.223 -0.197 0.000 2.436 162 L HA 0.561 4.926 4.340 0.041 0.000 0.265 162 L C 0.558 177.337 176.870 -0.151 0.000 1.168 162 L CA -0.383 54.291 54.840 -0.276 0.000 0.815 162 L CB 0.735 42.592 42.059 -0.337 0.000 1.109 162 L HN 0.463 nan 8.230 nan 0.000 0.462 163 K N 1.013 121.361 120.400 -0.087 0.000 2.469 163 K HA 0.333 4.678 4.320 0.041 0.000 0.254 163 K C -0.975 175.611 176.600 -0.022 0.000 0.939 163 K CA -0.822 55.428 56.287 -0.063 0.000 0.812 163 K CB 2.184 34.667 32.500 -0.028 0.000 1.301 163 K HN 0.590 nan 8.250 nan 0.000 0.433 164 D N 0.375 120.698 120.400 -0.129 0.000 2.403 164 D HA -0.063 4.601 4.640 0.041 0.000 0.278 164 D C 0.959 177.250 176.300 -0.015 0.000 1.230 164 D CA -0.031 53.872 54.000 -0.161 0.000 1.062 164 D CB 0.316 40.941 40.800 -0.291 0.000 1.119 164 D HN 0.501 nan 8.370 nan 0.000 0.557 165 E N -0.155 120.053 120.200 0.013 0.000 2.409 165 E HA -0.188 4.187 4.350 0.041 0.000 0.198 165 E C 0.724 177.332 176.600 0.013 0.000 1.024 165 E CA 0.990 57.399 56.400 0.014 0.000 0.861 165 E CB -0.259 29.440 29.700 -0.002 0.000 0.788 165 E HN 0.548 nan 8.360 nan 0.000 0.521 166 K N -0.470 119.934 120.400 0.008 0.000 2.358 166 K HA 0.237 4.582 4.320 0.041 0.000 0.200 166 K C 0.710 177.309 176.600 -0.002 0.000 1.030 166 K CA 0.370 56.658 56.287 0.002 0.000 1.097 166 K CB 0.895 33.395 32.500 0.000 0.000 0.862 166 K HN 0.237 nan 8.250 nan 0.000 0.534 167 G N 1.593 110.391 108.800 -0.003 0.000 2.141 167 G HA2 -0.242 3.743 3.960 0.041 0.000 0.242 167 G HA3 -0.242 3.743 3.960 0.041 0.000 0.242 167 G C -0.224 174.660 174.900 -0.027 0.000 0.982 167 G CA -0.128 44.968 45.100 -0.006 0.000 0.662 167 G HN 0.213 nan 8.290 nan 0.000 0.527 168 Q N 0.516 120.287 119.800 -0.047 0.000 2.260 168 Q HA 0.562 4.927 4.340 0.041 0.000 0.242 168 Q C -2.207 173.735 176.000 -0.097 0.000 0.932 168 Q CA -1.781 53.984 55.803 -0.062 0.000 0.891 168 Q CB 0.905 29.608 28.738 -0.059 0.000 1.222 168 Q HN 0.204 nan 8.270 nan 0.000 0.453 169 P HA 0.037 nan 4.420 nan 0.000 0.268 169 P C -0.940 176.258 177.300 -0.171 0.000 1.205 169 P CA 0.271 63.305 63.100 -0.110 0.000 0.771 169 P CB 0.446 32.098 31.700 -0.080 0.000 0.858 170 L N 3.125 124.216 121.223 -0.219 0.000 2.316 170 L HA 0.363 4.727 4.340 0.041 0.000 0.280 170 L C 0.005 176.834 176.870 -0.068 0.000 1.006 170 L CA -0.140 54.496 54.840 -0.339 0.000 0.836 170 L CB 1.300 42.931 42.059 -0.712 0.000 1.221 170 L HN 0.240 nan 8.230 nan 0.000 0.418 171 T N 1.988 116.599 114.554 0.094 0.000 2.772 171 T HA 0.411 4.786 4.350 0.041 0.000 0.288 171 T C -0.531 174.316 174.700 0.245 0.000 0.994 171 T CA -0.424 61.713 62.100 0.061 0.000 0.951 171 T CB 0.435 69.282 68.868 -0.035 0.000 0.933 171 T HN 0.275 nan 8.240 nan 0.000 0.447 172 Y N 0.824 121.262 120.300 0.230 0.000 2.301 172 Y HA 0.485 5.060 4.550 0.042 0.000 0.325 172 Y C 0.719 176.604 175.900 -0.026 0.000 1.203 172 Y CA -1.077 57.029 58.100 0.011 0.000 1.255 172 Y CB 0.552 38.979 38.460 -0.055 0.000 1.232 172 Y HN 0.429 nan 8.280 nan 0.000 0.501 173 D N 1.415 121.865 120.400 0.082 0.000 2.271 173 D HA 0.041 4.706 4.640 0.041 0.000 0.206 173 D C -0.122 176.223 176.300 0.075 0.000 0.967 173 D CA 1.014 55.039 54.000 0.041 0.000 0.867 173 D CB 0.349 41.161 40.800 0.019 0.000 0.960 173 D HN 0.573 nan 8.370 nan 0.000 0.509 174 K N 0.227 120.690 120.400 0.104 0.000 2.469 174 K HA 0.575 4.919 4.320 0.041 0.000 0.254 174 K C -1.044 175.522 176.600 -0.058 0.000 0.939 174 K CA -0.643 55.636 56.287 -0.015 0.000 0.812 174 K CB 3.317 35.756 32.500 -0.102 0.000 1.301 174 K HN -0.119 nan 8.250 nan 0.000 0.433 175 I N 1.848 122.299 120.570 -0.199 0.000 2.582 175 I HA 0.443 4.638 4.170 0.041 0.000 0.292 175 I C -1.767 174.148 176.117 -0.336 0.000 1.066 175 I CA -0.757 60.380 61.300 -0.273 0.000 1.053 175 I CB 1.216 39.037 38.000 -0.298 0.000 1.241 175 I HN 0.551 nan 8.210 nan 0.000 0.421 176 Y N 6.080 126.343 120.300 -0.062 0.000 2.524 176 Y HA 0.444 5.018 4.550 0.039 0.000 0.344 176 Y C -1.107 174.776 175.900 -0.028 0.000 1.012 176 Y CA -0.604 57.431 58.100 -0.109 0.000 1.068 176 Y CB 1.729 40.063 38.460 -0.210 0.000 1.249 176 Y HN 0.415 nan 8.280 nan 0.000 0.468 177 Y N 2.090 122.388 120.300 -0.004 0.000 2.345 177 Y HA 0.652 5.224 4.550 0.038 0.000 0.331 177 Y C -1.457 174.343 175.900 -0.166 0.000 0.959 177 Y CA -1.902 56.157 58.100 -0.069 0.000 1.204 177 Y CB 0.831 39.269 38.460 -0.036 0.000 1.135 177 Y HN 0.346 nan 8.280 nan 0.000 0.477 178 V N 6.540 126.192 119.914 -0.436 0.000 2.318 178 V HA 0.523 4.668 4.120 0.041 0.000 0.271 178 V C 0.563 176.120 176.094 -0.896 0.000 1.030 178 V CA -0.415 61.434 62.300 -0.753 0.000 0.844 178 V CB 0.986 32.291 31.823 -0.863 0.000 1.015 178 V HN 0.985 nan 8.190 nan 0.000 0.460 179 G N 3.603 111.847 108.800 -0.927 0.000 2.325 179 G HA2 0.517 4.501 3.960 0.041 0.000 0.298 179 G HA3 0.517 4.501 3.960 0.041 0.000 0.298 179 G C -0.485 174.240 174.900 -0.292 0.000 1.134 179 G CA -0.313 44.445 45.100 -0.570 0.000 0.876 179 G HN 0.710 nan 8.290 nan 0.000 0.452 180 E N 1.508 121.636 120.200 -0.120 0.000 2.151 180 E HA 0.387 4.762 4.350 0.041 0.000 0.275 180 E C -0.781 175.808 176.600 -0.018 0.000 0.936 180 E CA -0.702 55.755 56.400 0.094 0.000 0.777 180 E CB 1.227 31.118 29.700 0.318 0.000 1.108 180 E HN 0.341 nan 8.360 nan 0.000 0.401 181 Q N 3.880 123.613 119.800 -0.112 0.000 2.333 181 Q HA 0.187 4.551 4.340 0.041 0.000 0.268 181 Q C -1.635 174.131 176.000 -0.389 0.000 1.007 181 Q CA -0.813 54.788 55.803 -0.336 0.000 0.810 181 Q CB 1.234 29.613 28.738 -0.600 0.000 1.264 181 Q HN 0.543 nan 8.270 nan 0.000 0.452 182 D N 3.578 123.794 120.400 -0.307 0.000 2.295 182 D HA 0.236 4.901 4.640 0.041 0.000 0.248 182 D C -0.767 175.305 176.300 -0.381 0.000 1.154 182 D CA -0.118 53.710 54.000 -0.287 0.000 0.857 182 D CB 0.357 41.084 40.800 -0.121 0.000 1.117 182 D HN 0.225 nan 8.370 nan 0.000 0.468 183 F N 1.004 120.811 119.950 -0.238 0.000 2.470 183 F HA 0.358 4.912 4.527 0.045 0.000 0.329 183 F C -0.196 175.344 175.800 -0.432 0.000 1.072 183 F CA -1.015 56.884 58.000 -0.169 0.000 0.989 183 F CB 1.369 40.291 39.000 -0.130 0.000 1.193 183 F HN 0.202 nan 8.300 nan 0.000 0.481 184 Y N 1.180 121.642 120.300 0.270 0.000 2.584 184 Y HA 0.418 4.991 4.550 0.039 0.000 0.358 184 Y C -0.532 175.463 175.900 0.158 0.000 1.028 184 Y CA -0.909 57.300 58.100 0.183 0.000 1.148 184 Y CB 0.653 39.192 38.460 0.132 0.000 1.126 184 Y HN 0.134 nan 8.280 nan 0.000 0.658 185 V N 3.876 123.901 119.914 0.185 0.000 2.521 185 V HA 0.153 4.298 4.120 0.041 0.000 0.286 185 V C -2.010 174.240 176.094 0.260 0.000 1.034 185 V CA -1.822 60.540 62.300 0.104 0.000 1.045 185 V CB 0.561 32.228 31.823 -0.261 0.000 0.974 185 V HN 0.348 nan 8.190 nan 0.000 0.480 186 P HA 0.228 nan 4.420 nan 0.000 0.268 186 P C -0.627 176.867 177.300 0.324 0.000 1.204 186 P CA -0.002 63.271 63.100 0.288 0.000 0.768 186 P CB 0.496 32.389 31.700 0.322 0.000 0.842 187 K N 1.750 122.289 120.400 0.232 0.000 2.318 187 K HA 0.344 4.688 4.320 0.041 0.000 0.249 187 K C -0.269 176.379 176.600 0.081 0.000 0.942 187 K CA -0.861 55.513 56.287 0.144 0.000 0.808 187 K CB 1.197 33.747 32.500 0.084 0.000 1.189 187 K HN 0.446 nan 8.250 nan 0.000 0.428 188 D N 0.104 120.524 120.400 0.033 0.000 2.411 188 D HA -0.039 4.626 4.640 0.041 0.000 0.251 188 D C 0.610 176.908 176.300 -0.002 0.000 1.201 188 D CA -0.350 53.658 54.000 0.014 0.000 0.996 188 D CB 0.577 41.374 40.800 -0.004 0.000 1.101 188 D HN 0.624 nan 8.370 nan 0.000 0.504 189 E N -0.512 119.686 120.200 -0.003 0.000 2.265 189 E HA -0.149 4.225 4.350 0.041 0.000 0.196 189 E C 1.668 178.256 176.600 -0.020 0.000 0.996 189 E CA 0.994 57.390 56.400 -0.007 0.000 0.832 189 E CB -0.379 29.319 29.700 -0.005 0.000 0.756 189 E HN 0.465 nan 8.360 nan 0.000 0.491 190 A N 1.076 123.878 122.820 -0.030 0.000 2.119 190 A HA 0.279 4.624 4.320 0.041 0.000 0.216 190 A C 2.018 179.564 177.584 -0.063 0.000 1.152 190 A CA 0.850 52.862 52.037 -0.042 0.000 0.708 190 A CB -0.370 18.605 19.000 -0.043 0.000 0.805 190 A HN 0.485 nan 8.150 nan 0.000 0.460 191 G N -1.099 107.657 108.800 -0.073 0.000 2.163 191 G HA2 -0.213 3.771 3.960 0.041 0.000 0.213 191 G HA3 -0.213 3.771 3.960 0.041 0.000 0.213 191 G C -0.169 174.594 174.900 -0.229 0.000 0.991 191 G CA 0.033 45.062 45.100 -0.119 0.000 0.653 191 G HN 0.608 nan 8.290 nan 0.000 0.518 192 N N -0.043 118.543 118.700 -0.189 0.000 2.498 192 N HA 0.561 5.325 4.740 0.041 0.000 0.287 192 N C -0.290 175.110 175.510 -0.183 0.000 1.097 192 N CA -0.633 52.268 53.050 -0.247 0.000 0.973 192 N CB 0.590 39.002 38.487 -0.125 0.000 1.153 192 N HN 0.163 nan 8.380 nan 0.000 0.472 193 Y N 1.187 121.500 120.300 0.021 0.000 2.511 193 Y HA 0.073 4.647 4.550 0.041 0.000 0.332 193 Y C 0.808 176.707 175.900 -0.002 0.000 1.177 193 Y CA -0.055 58.068 58.100 0.038 0.000 1.422 193 Y CB 0.294 38.788 38.460 0.057 0.000 1.271 193 Y HN 0.232 nan 8.280 nan 0.000 0.550 194 K N 2.839 123.333 120.400 0.156 0.000 2.118 194 K HA 0.417 4.762 4.320 0.041 0.000 0.264 194 K C -0.394 176.120 176.600 -0.143 0.000 1.000 194 K CA -0.882 55.359 56.287 -0.076 0.000 0.929 194 K CB 1.068 33.468 32.500 -0.166 0.000 1.021 194 K HN 0.497 nan 8.250 nan 0.000 0.463 195 K N 1.419 121.621 120.400 -0.331 0.000 2.267 195 K HA 0.409 4.753 4.320 0.041 0.000 0.246 195 K C -1.378 174.919 176.600 -0.504 0.000 0.954 195 K CA -0.720 55.439 56.287 -0.214 0.000 0.824 195 K CB 1.068 33.532 32.500 -0.060 0.000 1.167 195 K HN 0.390 nan 8.250 nan 0.000 0.431 196 Y N 0.045 120.384 120.300 0.064 0.000 2.576 196 Y HA 0.195 4.769 4.550 0.041 0.000 0.346 196 Y C 0.965 176.869 175.900 0.007 0.000 1.018 196 Y CA -0.782 57.336 58.100 0.030 0.000 1.050 196 Y CB 1.747 40.222 38.460 0.024 0.000 1.280 196 Y HN 0.574 nan 8.280 nan 0.000 0.474 197 E N 0.441 120.730 120.200 0.149 0.000 2.250 197 E HA 0.031 4.406 4.350 0.041 0.000 0.192 197 E C 0.223 176.842 176.600 0.031 0.000 0.986 197 E CA 0.921 57.364 56.400 0.072 0.000 0.849 197 E CB 0.349 30.082 29.700 0.056 0.000 0.797 197 E HN 0.737 nan 8.360 nan 0.000 0.482 198 T N -3.195 111.381 114.554 0.035 0.000 2.864 198 T HA 0.355 4.729 4.350 0.041 0.000 0.299 198 T C -2.509 172.192 174.700 0.002 0.000 1.166 198 T CA -1.825 60.272 62.100 -0.005 0.000 1.007 198 T CB 2.219 71.099 68.868 0.021 0.000 1.219 198 T HN -0.372 nan 8.240 nan 0.000 0.506 199 P HA 0.040 nan 4.420 nan 0.000 0.216 199 P C 1.797 179.183 177.300 0.144 0.000 1.150 199 P CA 1.455 64.657 63.100 0.170 0.000 0.837 199 P CB -0.352 31.494 31.700 0.243 0.000 0.786 200 G N -0.004 108.838 108.800 0.071 0.000 2.418 200 G HA2 -0.239 3.745 3.960 0.041 0.000 0.217 200 G HA3 -0.239 3.745 3.960 0.041 0.000 0.217 200 G C 1.463 176.353 174.900 -0.017 0.000 1.158 200 G CA 0.510 45.614 45.100 0.006 0.000 0.771 200 G HN 0.284 nan 8.290 nan 0.000 0.545 201 E N 0.351 120.554 120.200 0.005 0.000 2.204 201 E HA 0.022 4.396 4.350 0.041 0.000 0.194 201 E C 2.770 179.310 176.600 -0.100 0.000 0.989 201 E CA 0.592 57.005 56.400 0.022 0.000 0.824 201 E CB -0.069 29.698 29.700 0.111 0.000 0.756 201 E HN 0.438 nan 8.360 nan 0.000 0.477 202 A N 0.324 122.988 122.820 -0.261 0.000 2.067 202 A HA -0.135 4.210 4.320 0.041 0.000 0.217 202 A C 1.830 179.074 177.584 -0.565 0.000 1.156 202 A CA 0.493 52.068 52.037 -0.770 0.000 0.683 202 A CB -0.439 18.237 19.000 -0.539 0.000 0.808 202 A HN 0.322 nan 8.150 nan 0.000 0.455 203 Y N 0.887 120.867 120.300 -0.533 0.000 2.097 203 Y HA -0.257 4.318 4.550 0.041 0.000 0.282 203 Y C 2.335 177.918 175.900 -0.529 0.000 1.152 203 Y CA 2.456 60.099 58.100 -0.762 0.000 1.136 203 Y CB -0.260 37.744 38.460 -0.760 0.000 0.975 203 Y HN 0.372 nan 8.280 nan 0.000 0.498 204 E N 0.186 120.137 120.200 -0.416 0.000 2.072 204 E HA -0.164 4.210 4.350 0.041 0.000 0.191 204 E C 1.756 178.152 176.600 -0.340 0.000 0.985 204 E CA 1.733 57.917 56.400 -0.360 0.000 0.801 204 E CB -0.362 29.251 29.700 -0.145 0.000 0.750 204 E HN 0.474 nan 8.360 nan 0.000 0.452 205 D N -0.550 119.683 120.400 -0.279 0.000 2.224 205 D HA -0.038 4.626 4.640 0.041 0.000 0.205 205 D C 1.627 177.804 176.300 -0.205 0.000 0.965 205 D CA 1.079 54.980 54.000 -0.165 0.000 0.852 205 D CB -0.249 40.544 40.800 -0.012 0.000 0.947 205 D HN 0.258 nan 8.370 nan 0.000 0.494 206 A N 0.474 123.078 122.820 -0.359 0.000 1.902 206 A HA -0.157 4.188 4.320 0.041 0.000 0.217 206 A C 2.478 179.880 177.584 -0.303 0.000 1.181 206 A CA 1.240 53.115 52.037 -0.270 0.000 0.623 206 A CB -0.755 18.030 19.000 -0.358 0.000 0.818 206 A HN 0.148 nan 8.150 nan 0.000 0.443 207 V N 0.366 119.964 119.914 -0.526 0.000 2.343 207 V HA -0.289 3.856 4.120 0.041 0.000 0.247 207 V C 2.564 178.520 176.094 -0.230 0.000 1.051 207 V CA 2.453 64.503 62.300 -0.417 0.000 1.036 207 V CB -0.687 30.815 31.823 -0.535 0.000 0.654 207 V HN 0.741 nan 8.190 nan 0.000 0.451 208 K N 0.402 120.691 120.400 -0.185 0.000 2.057 208 K HA -0.181 4.163 4.320 0.041 0.000 0.207 208 K C 2.171 178.746 176.600 -0.042 0.000 1.049 208 K CA 1.636 57.867 56.287 -0.093 0.000 0.931 208 K CB -0.357 32.105 32.500 -0.062 0.000 0.714 208 K HN 0.406 nan 8.250 nan 0.000 0.440 209 A N 1.275 124.086 122.820 -0.014 0.000 1.877 209 A HA -0.162 4.183 4.320 0.041 0.000 0.216 209 A C 2.177 179.799 177.584 0.063 0.000 1.186 209 A CA 1.782 53.869 52.037 0.083 0.000 0.620 209 A CB -0.516 18.579 19.000 0.158 0.000 0.822 209 A HN 0.375 nan 8.150 nan 0.000 0.443 210 M N -1.097 118.447 119.600 -0.093 0.000 2.108 210 M HA -0.188 4.317 4.480 0.041 0.000 0.261 210 M C 2.290 178.453 176.300 -0.228 0.000 1.066 210 M CA 1.655 56.733 55.300 -0.370 0.000 1.107 210 M CB -0.358 32.013 32.600 -0.382 0.000 1.356 210 M HN 0.339 nan 8.290 nan 0.000 0.406 211 R N -0.153 120.272 120.500 -0.125 0.000 2.237 211 R HA -0.094 4.270 4.340 0.041 0.000 0.219 211 R C 2.223 178.506 176.300 -0.028 0.000 1.080 211 R CA 1.707 57.761 56.100 -0.078 0.000 0.995 211 R CB -0.635 29.625 30.300 -0.067 0.000 0.875 211 R HN 0.544 nan 8.270 nan 0.000 0.462 212 T N -1.321 113.239 114.554 0.010 0.000 2.929 212 T HA -0.058 4.317 4.350 0.041 0.000 0.271 212 T C 1.298 176.041 174.700 0.071 0.000 1.085 212 T CA 0.922 63.052 62.100 0.050 0.000 1.125 212 T CB -0.194 68.728 68.868 0.090 0.000 0.874 212 T HN 0.352 nan 8.240 nan 0.000 0.494 213 L N -0.392 120.875 121.223 0.074 0.000 4.884 213 L HA -0.152 4.213 4.340 0.041 0.000 0.430 213 L C -0.205 176.820 176.870 0.258 0.000 1.087 213 L CA 0.883 55.795 54.840 0.120 0.000 1.033 213 L CB -2.749 39.347 42.059 0.061 0.000 2.030 213 L HN 0.370 nan 8.230 nan 0.000 0.762 214 T N 0.856 115.577 114.554 0.278 0.000 2.801 214 T HA 0.475 4.849 4.350 0.041 0.000 0.306 214 T C -2.172 172.608 174.700 0.132 0.000 1.020 214 T CA -1.082 61.127 62.100 0.182 0.000 0.948 214 T CB 1.468 70.399 68.868 0.105 0.000 0.962 214 T HN -0.112 nan 8.240 nan 0.000 0.465 215 P HA 0.131 nan 4.420 nan 0.000 0.269 215 P C 1.186 178.373 177.300 -0.188 0.000 1.209 215 P CA -0.279 62.537 63.100 -0.474 0.000 0.776 215 P CB 0.556 32.010 31.700 -0.411 0.000 0.876 216 T N -1.324 113.150 114.554 -0.133 0.000 3.035 216 T HA 0.027 4.402 4.350 0.041 0.000 0.259 216 T C 0.216 174.754 174.700 -0.270 0.000 1.078 216 T CA 0.855 62.922 62.100 -0.055 0.000 1.132 216 T CB -0.483 68.474 68.868 0.148 0.000 0.900 216 T HN 0.447 nan 8.240 nan 0.000 0.480 217 H N -0.580 118.447 119.070 -0.073 0.000 2.974 217 H HA 0.693 5.273 4.556 0.040 0.000 0.366 217 H C -1.269 174.014 175.328 -0.074 0.000 1.155 217 H CA -0.996 55.034 56.048 -0.031 0.000 1.186 217 H CB 1.690 31.485 29.762 0.055 0.000 1.799 217 H HN 0.142 nan 8.280 nan 0.000 0.541 218 I N 2.893 123.468 120.570 0.008 0.000 2.497 218 I HA 0.426 4.621 4.170 0.041 0.000 0.284 218 I C -0.768 175.268 176.117 -0.134 0.000 1.060 218 I CA -0.985 60.262 61.300 -0.089 0.000 1.071 218 I CB 1.517 39.443 38.000 -0.124 0.000 1.216 218 I HN 0.368 nan 8.210 nan 0.000 0.442 219 V N 1.790 121.641 119.914 -0.105 0.000 3.001 219 V HA 0.650 4.794 4.120 0.041 0.000 0.314 219 V C -1.070 175.017 176.094 -0.011 0.000 1.099 219 V CA -0.743 61.484 62.300 -0.122 0.000 0.989 219 V CB 2.399 34.234 31.823 0.021 0.000 1.040 219 V HN 0.335 nan 8.190 nan 0.000 0.434 220 F N 1.660 121.543 119.950 -0.113 0.000 2.421 220 F HA 0.589 5.139 4.527 0.039 0.000 0.337 220 F C 1.088 176.792 175.800 -0.161 0.000 1.105 220 F CA -0.907 56.995 58.000 -0.164 0.000 1.049 220 F CB 0.572 39.474 39.000 -0.163 0.000 1.139 220 F HN 0.880 nan 8.300 nan 0.000 0.479 221 N N 1.495 120.184 118.700 -0.018 0.000 2.708 221 N HA -0.203 4.561 4.740 0.041 0.000 0.249 221 N C 0.936 176.428 175.510 -0.029 0.000 1.097 221 N CA 1.400 54.403 53.050 -0.079 0.000 0.710 221 N CB -0.929 37.494 38.487 -0.106 0.000 1.032 221 N HN 1.134 nan 8.380 nan 0.000 0.551 222 G N -3.142 105.665 108.800 0.011 0.000 2.195 222 G HA2 0.141 4.125 3.960 0.041 0.000 0.246 222 G HA3 0.141 4.125 3.960 0.041 0.000 0.246 222 G C 0.156 175.101 174.900 0.076 0.000 0.984 222 G CA 0.755 45.898 45.100 0.071 0.000 0.633 222 G HN 1.550 nan 8.290 nan 0.000 0.525 223 A N -1.201 121.634 122.820 0.026 0.000 2.605 223 A HA 0.755 5.100 4.320 0.041 0.000 0.294 223 A C -0.128 177.439 177.584 -0.027 0.000 1.062 223 A CA 0.101 52.133 52.037 -0.009 0.000 0.682 223 A CB 1.059 20.031 19.000 -0.047 0.000 1.278 223 A HN 1.488 nan 8.150 nan 0.000 0.410 224 V N 1.569 121.468 119.914 -0.025 0.000 2.644 224 V HA 0.349 4.493 4.120 0.041 0.000 0.305 224 V C 1.719 177.779 176.094 -0.057 0.000 1.053 224 V CA 2.167 64.439 62.300 -0.046 0.000 1.186 224 V CB 0.258 32.073 31.823 -0.013 0.000 0.895 224 V HN 2.504 nan 8.190 nan 0.000 0.490 225 G N 3.784 112.532 108.800 -0.086 0.000 2.162 225 G HA2 -0.249 3.736 3.960 0.041 0.000 0.260 225 G HA3 -0.249 3.736 3.960 0.041 0.000 0.260 225 G C 0.985 175.839 174.900 -0.076 0.000 0.976 225 G CA 0.536 45.584 45.100 -0.087 0.000 0.655 225 G HN 1.419 nan 8.290 nan 0.000 0.533 226 A N -0.368 122.411 122.820 -0.069 0.000 1.940 226 A HA 0.281 4.625 4.320 0.041 0.000 0.219 226 A C 1.836 179.384 177.584 -0.060 0.000 1.176 226 A CA 1.592 53.585 52.037 -0.074 0.000 0.631 226 A CB -0.165 18.793 19.000 -0.071 0.000 0.814 226 A HN 0.937 nan 8.150 nan 0.000 0.446 227 L N 1.151 122.334 121.223 -0.066 0.000 3.064 227 L HA 0.216 4.580 4.340 0.041 0.000 0.233 227 L C 0.399 177.195 176.870 -0.124 0.000 1.333 227 L CA -0.018 54.766 54.840 -0.094 0.000 1.140 227 L CB -0.511 41.473 42.059 -0.124 0.000 1.519 227 L HN 0.487 nan 8.230 nan 0.000 0.493 228 T N -4.412 110.091 114.554 -0.085 0.000 2.838 228 T HA 0.788 5.163 4.350 0.041 0.000 0.292 228 T C 0.581 175.312 174.700 0.052 0.000 1.113 228 T CA 0.059 62.102 62.100 -0.094 0.000 1.008 228 T CB 2.540 71.245 68.868 -0.272 0.000 1.259 228 T HN 0.324 nan 8.240 nan 0.000 0.520 229 G N 1.484 110.350 108.800 0.110 0.000 2.591 229 G HA2 -0.302 3.683 3.960 0.041 0.000 0.298 229 G HA3 -0.302 3.683 3.960 0.041 0.000 0.298 229 G C 0.449 175.388 174.900 0.065 0.000 1.195 229 G CA 0.706 45.866 45.100 0.099 0.000 0.989 229 G HN 0.842 nan 8.290 nan 0.000 0.551 230 D N 0.631 121.056 120.400 0.042 0.000 2.350 230 D HA 0.034 4.699 4.640 0.041 0.000 0.216 230 D C 1.609 177.755 176.300 -0.257 0.000 0.968 230 D CA 1.402 55.352 54.000 -0.083 0.000 0.894 230 D CB -0.166 40.568 40.800 -0.110 0.000 0.909 230 D HN 0.617 nan 8.370 nan 0.000 0.520 231 H N -0.660 118.429 119.070 0.031 0.000 2.528 231 H HA 0.468 5.048 4.556 0.041 0.000 0.282 231 H C 0.307 175.607 175.328 -0.045 0.000 1.097 231 H CA -0.272 55.789 56.048 0.022 0.000 1.121 231 H CB 0.351 30.124 29.762 0.018 0.000 1.590 231 H HN -0.024 nan 8.280 nan 0.000 0.553 232 A N 1.169 124.003 122.820 0.024 0.000 2.483 232 A HA 0.173 4.517 4.320 0.041 0.000 0.238 232 A C 0.336 177.819 177.584 -0.169 0.000 1.070 232 A CA -0.333 51.677 52.037 -0.045 0.000 0.770 232 A CB 0.065 19.101 19.000 0.061 0.000 1.008 232 A HN 0.412 nan 8.150 nan 0.000 0.497 233 L N 1.416 122.367 121.223 -0.452 0.000 2.467 233 L HA 0.369 4.734 4.340 0.041 0.000 0.270 233 L C 1.059 177.758 176.870 -0.286 0.000 1.205 233 L CA 0.169 54.540 54.840 -0.781 0.000 0.828 233 L CB 0.339 41.330 42.059 -1.780 0.000 1.101 233 L HN 0.932 nan 8.230 nan 0.000 0.479 234 T N -0.780 113.789 114.554 0.025 0.000 2.906 234 T HA 0.881 5.256 4.350 0.041 0.000 0.295 234 T C -0.694 174.162 174.700 0.260 0.000 1.075 234 T CA -0.593 61.614 62.100 0.178 0.000 1.005 234 T CB 2.378 71.336 68.868 0.151 0.000 1.136 234 T HN 0.888 nan 8.240 nan 0.000 0.498 235 A N 0.526 123.385 122.820 0.064 0.000 2.586 235 A HA 0.943 5.287 4.320 0.041 0.000 0.290 235 A C -0.924 176.601 177.584 -0.098 0.000 1.086 235 A CA -0.693 51.310 52.037 -0.057 0.000 0.665 235 A CB 0.876 19.677 19.000 -0.333 0.000 1.279 235 A HN 1.731 nan 8.150 nan 0.000 0.423 236 A N -0.026 122.766 122.820 -0.047 0.000 2.320 236 A HA 0.695 5.040 4.320 0.041 0.000 0.334 236 A C -0.089 177.501 177.584 0.011 0.000 1.147 236 A CA -0.496 51.535 52.037 -0.010 0.000 0.820 236 A CB 0.737 19.751 19.000 0.023 0.000 1.218 236 A HN 1.629 nan 8.150 nan 0.000 0.482 237 V N 1.478 121.419 119.914 0.045 0.000 2.644 237 V HA 0.342 4.486 4.120 0.041 0.000 0.305 237 V C 1.647 177.775 176.094 0.057 0.000 1.053 237 V CA 2.120 64.468 62.300 0.080 0.000 1.186 237 V CB 0.136 32.004 31.823 0.075 0.000 0.895 237 V HN 2.036 nan 8.190 nan 0.000 0.490 238 G N 3.396 112.227 108.800 0.052 0.000 2.195 238 G HA2 -0.208 3.776 3.960 0.041 0.000 0.246 238 G HA3 -0.208 3.776 3.960 0.041 0.000 0.246 238 G C 0.095 175.008 174.900 0.023 0.000 0.984 238 G CA 0.172 45.284 45.100 0.020 0.000 0.633 238 G HN 0.676 nan 8.290 nan 0.000 0.525 239 E N 0.660 120.893 120.200 0.055 0.000 2.354 239 E HA 0.421 4.796 4.350 0.041 0.000 0.269 239 E C 0.374 176.987 176.600 0.021 0.000 1.036 239 E CA -0.442 55.989 56.400 0.050 0.000 0.876 239 E CB 0.606 30.350 29.700 0.074 0.000 1.009 239 E HN 0.337 nan 8.360 nan 0.000 0.416 240 R N 1.664 122.135 120.500 -0.047 0.000 2.202 240 R HA 0.307 4.672 4.340 0.041 0.000 0.334 240 R C -0.839 175.305 176.300 -0.261 0.000 1.036 240 R CA -0.397 55.559 56.100 -0.240 0.000 0.878 240 R CB 0.927 31.112 30.300 -0.192 0.000 1.067 240 R HN 0.185 nan 8.270 nan 0.000 0.457 241 V N 4.931 124.657 119.914 -0.312 0.000 2.540 241 V HA 0.303 4.448 4.120 0.041 0.000 0.302 241 V C -0.694 175.271 176.094 -0.215 0.000 1.035 241 V CA -0.954 61.280 62.300 -0.110 0.000 0.873 241 V CB 1.873 33.818 31.823 0.204 0.000 0.992 241 V HN 0.508 nan 8.190 nan 0.000 0.428 242 L N 5.987 127.101 121.223 -0.181 0.000 2.272 242 L HA 0.629 4.994 4.340 0.041 0.000 0.289 242 L C -0.426 176.440 176.870 -0.006 0.000 1.032 242 L CA 0.128 54.897 54.840 -0.118 0.000 0.810 242 L CB 1.597 43.428 42.059 -0.380 0.000 1.205 242 L HN 0.484 nan 8.230 nan 0.000 0.422 243 V N 6.242 126.225 119.914 0.114 0.000 2.313 243 V HA 0.356 4.501 4.120 0.041 0.000 0.278 243 V C -0.099 176.116 176.094 0.201 0.000 1.017 243 V CA -0.755 61.631 62.300 0.144 0.000 0.823 243 V CB 1.414 33.297 31.823 0.100 0.000 1.010 243 V HN 0.486 nan 8.190 nan 0.000 0.443 244 V N 4.765 124.786 119.914 0.178 0.000 2.498 244 V HA 0.353 4.497 4.120 0.041 0.000 0.279 244 V C -0.178 176.123 176.094 0.345 0.000 1.048 244 V CA -0.287 62.153 62.300 0.233 0.000 0.967 244 V CB 0.967 32.866 31.823 0.126 0.000 0.988 244 V HN 0.950 nan 8.190 nan 0.000 0.473 245 H N 2.872 122.092 119.070 0.251 0.000 2.782 245 H HA 0.618 5.205 4.556 0.051 0.000 0.347 245 H C -0.298 175.148 175.328 0.196 0.000 1.038 245 H CA -0.279 55.894 56.048 0.209 0.000 1.255 245 H CB 1.497 31.408 29.762 0.247 0.000 1.623 245 H HN 0.787 nan 8.280 nan 0.000 0.525 246 S N 4.604 120.538 115.700 0.389 0.000 2.566 246 S HA 0.450 4.945 4.470 0.041 0.000 0.298 246 S C -0.972 173.765 174.600 0.229 0.000 1.083 246 S CA -0.933 57.435 58.200 0.280 0.000 0.978 246 S CB 2.435 65.773 63.200 0.230 0.000 1.073 246 S HN 0.630 nan 8.310 nan 0.000 0.491 247 Q N 0.608 120.498 119.800 0.151 0.000 2.406 247 Q HA 0.481 4.846 4.340 0.041 0.000 0.244 247 Q C -0.030 176.003 176.000 0.055 0.000 0.884 247 Q CA -0.354 55.509 55.803 0.100 0.000 0.813 247 Q CB 1.586 30.392 28.738 0.113 0.000 1.368 247 Q HN 0.975 nan 8.270 nan 0.000 0.439 248 A N 3.147 125.973 122.820 0.010 0.000 2.206 248 A HA -0.008 4.336 4.320 0.041 0.000 0.211 248 A C 1.137 178.701 177.584 -0.034 0.000 1.158 248 A CA 1.491 53.511 52.037 -0.028 0.000 0.761 248 A CB 0.144 19.092 19.000 -0.087 0.000 0.801 248 A HN 0.638 nan 8.150 nan 0.000 0.473 249 N N -1.884 116.817 118.700 0.002 0.000 2.066 249 N HA 0.151 4.916 4.740 0.041 0.000 0.232 249 N C 0.024 175.563 175.510 0.048 0.000 1.316 249 N CA 0.024 53.083 53.050 0.015 0.000 0.847 249 N CB 0.673 39.177 38.487 0.027 0.000 1.165 249 N HN 0.256 nan 8.380 nan 0.000 0.471 250 R N 0.202 120.734 120.500 0.054 0.000 2.740 250 R HA 0.301 4.665 4.340 0.041 0.000 0.273 250 R C -1.449 174.878 176.300 0.044 0.000 0.998 250 R CA -0.808 55.326 56.100 0.056 0.000 0.900 250 R CB 1.252 31.593 30.300 0.068 0.000 1.223 250 R HN 0.117 nan 8.270 nan 0.000 0.466 251 D N 0.869 121.290 120.400 0.034 0.000 2.449 251 D HA 0.060 4.725 4.640 0.041 0.000 0.236 251 D C 0.063 176.365 176.300 0.003 0.000 1.149 251 D CA 0.865 54.877 54.000 0.020 0.000 0.878 251 D CB 1.095 41.904 40.800 0.014 0.000 1.198 251 D HN 0.289 nan 8.370 nan 0.000 0.446 252 T N -0.355 114.183 114.554 -0.026 0.000 2.865 252 T HA 0.583 4.958 4.350 0.041 0.000 0.294 252 T C -1.245 173.362 174.700 -0.155 0.000 1.119 252 T CA -1.003 61.052 62.100 -0.075 0.000 1.007 252 T CB 1.029 69.864 68.868 -0.054 0.000 1.225 252 T HN 0.498 nan 8.240 nan 0.000 0.515 253 R N 1.929 122.301 120.500 -0.214 0.000 2.639 253 R HA 0.403 4.767 4.340 0.041 0.000 0.273 253 R C -3.184 172.836 176.300 -0.465 0.000 1.732 253 R CA -1.756 54.171 56.100 -0.288 0.000 1.586 253 R CB 0.673 30.880 30.300 -0.154 0.000 1.263 253 R HN 0.314 nan 8.270 nan 0.000 0.615 254 P HA 0.108 nan 4.420 nan 0.000 0.272 254 P C -1.119 175.546 177.300 -1.057 0.000 1.223 254 P CA -0.035 62.511 63.100 -0.923 0.000 0.784 254 P CB 0.519 31.654 31.700 -0.941 0.000 0.923 255 H N 0.759 119.369 119.070 -0.767 0.000 3.087 255 H HA 0.474 5.052 4.556 0.037 0.000 0.348 255 H C -1.832 173.392 175.328 -0.173 0.000 1.092 255 H CA -0.809 54.983 56.048 -0.426 0.000 1.285 255 H CB 0.688 30.366 29.762 -0.140 0.000 1.875 255 H HN 0.178 nan 8.280 nan 0.000 0.512 256 L N 6.667 127.692 121.223 -0.331 0.000 2.259 256 L HA 0.417 4.781 4.340 0.041 0.000 0.288 256 L C -0.872 175.984 176.870 -0.022 0.000 1.051 256 L CA -0.169 54.687 54.840 0.026 0.000 0.824 256 L CB -0.003 42.038 42.059 -0.031 0.000 1.206 256 L HN 0.623 nan 8.230 nan 0.000 0.429 257 I N 6.582 127.352 120.570 0.332 0.000 2.494 257 I HA 0.251 4.446 4.170 0.041 0.000 0.289 257 I C 1.388 177.656 176.117 0.251 0.000 1.106 257 I CA 0.746 62.263 61.300 0.361 0.000 1.369 257 I CB 0.022 38.231 38.000 0.348 0.000 1.410 257 I HN 0.919 nan 8.210 nan 0.000 0.523 258 G N 4.133 113.022 108.800 0.148 0.000 2.176 258 G HA2 -0.156 3.829 3.960 0.041 0.000 0.232 258 G HA3 -0.156 3.829 3.960 0.041 0.000 0.232 258 G C 0.271 175.278 174.900 0.178 0.000 0.986 258 G CA -0.205 44.943 45.100 0.080 0.000 0.643 258 G HN 0.967 nan 8.290 nan 0.000 0.522 259 G N -1.416 107.367 108.800 -0.027 0.000 3.166 259 G HA2 0.774 4.759 3.960 0.041 0.000 0.267 259 G HA3 0.774 4.759 3.960 0.041 0.000 0.267 259 G C -0.971 173.340 174.900 -0.982 0.000 1.256 259 G CA -0.167 44.696 45.100 -0.394 0.000 0.859 259 G HN 0.628 nan 8.290 nan 0.000 0.590 260 H N -2.437 116.172 119.070 -0.768 0.000 2.960 260 H HA 0.558 5.136 4.556 0.037 0.000 0.323 260 H C -0.038 175.051 175.328 -0.398 0.000 1.326 260 H CA -0.142 55.680 56.048 -0.377 0.000 1.124 260 H CB 1.783 31.471 29.762 -0.123 0.000 1.853 260 H HN 0.790 nan 8.280 nan 0.000 0.536 261 G N 0.275 109.091 108.800 0.027 0.000 2.404 261 G HA2 0.134 4.119 3.960 0.041 0.000 0.316 261 G HA3 0.134 4.119 3.960 0.041 0.000 0.316 261 G C -0.169 174.675 174.900 -0.093 0.000 1.074 261 G CA -0.388 44.620 45.100 -0.154 0.000 0.989 261 G HN 0.596 nan 8.290 nan 0.000 0.430 262 D N 1.235 121.675 120.400 0.066 0.000 2.117 262 D HA -0.058 4.607 4.640 0.041 0.000 0.197 262 D C -0.098 175.878 176.300 -0.540 0.000 0.987 262 D CA 1.560 55.469 54.000 -0.152 0.000 0.829 262 D CB 0.104 40.900 40.800 -0.008 0.000 0.961 262 D HN 0.538 nan 8.370 nan 0.000 0.460 263 Y N -0.700 119.512 120.300 -0.147 0.000 2.346 263 Y HA 0.472 5.044 4.550 0.037 0.000 0.332 263 Y C -0.495 175.104 175.900 -0.503 0.000 0.985 263 Y CA -0.946 56.912 58.100 -0.404 0.000 1.112 263 Y CB 2.229 40.375 38.460 -0.524 0.000 1.170 263 Y HN -0.415 nan 8.280 nan 0.000 0.447 264 V N 2.653 122.247 119.914 -0.533 0.000 2.577 264 V HA 0.268 4.412 4.120 0.041 0.000 0.303 264 V C -1.040 174.766 176.094 -0.480 0.000 1.042 264 V CA -1.129 60.846 62.300 -0.541 0.000 0.872 264 V CB 1.780 33.099 31.823 -0.840 0.000 0.998 264 V HN 0.776 nan 8.190 nan 0.000 0.423 265 W N 3.802 125.051 121.300 -0.085 0.000 2.228 265 W HA 0.396 5.078 4.660 0.036 0.000 0.364 265 W C 1.016 177.490 176.519 -0.075 0.000 0.917 265 W CA -0.367 56.954 57.345 -0.040 0.000 1.513 265 W CB 1.026 30.510 29.460 0.039 0.000 1.494 265 W HN 0.831 nan 8.180 nan 0.000 0.346 266 A N 2.009 124.865 122.820 0.059 0.000 1.933 266 A HA -0.185 4.160 4.320 0.041 0.000 0.218 266 A C 1.896 179.565 177.584 0.143 0.000 1.175 266 A CA 2.296 54.405 52.037 0.120 0.000 0.628 266 A CB -0.508 18.586 19.000 0.157 0.000 0.814 266 A HN 0.446 nan 8.150 nan 0.000 0.444 267 T N -4.887 109.722 114.554 0.091 0.000 3.145 267 T HA 0.446 4.821 4.350 0.041 0.000 0.255 267 T C 1.194 175.862 174.700 -0.053 0.000 1.039 267 T CA 0.945 63.066 62.100 0.035 0.000 0.928 267 T CB 0.210 69.095 68.868 0.028 0.000 1.029 267 T HN 1.678 nan 8.240 nan 0.000 0.554 268 G N 1.670 110.446 108.800 -0.041 0.000 2.159 268 G HA2 -0.204 3.780 3.960 0.041 0.000 0.256 268 G HA3 -0.204 3.780 3.960 0.041 0.000 0.256 268 G C -0.155 174.363 174.900 -0.636 0.000 0.977 268 G CA -0.216 44.724 45.100 -0.268 0.000 0.652 268 G HN 0.557 nan 8.290 nan 0.000 0.531 269 K N 0.175 120.331 120.400 -0.406 0.000 2.339 269 K HA 0.567 4.911 4.320 0.041 0.000 0.264 269 K C 0.357 176.793 176.600 -0.273 0.000 0.986 269 K CA -1.135 54.870 56.287 -0.470 0.000 0.866 269 K CB 0.862 33.217 32.500 -0.241 0.000 1.103 269 K HN -0.006 nan 8.250 nan 0.000 0.441 270 F N 1.027 120.815 119.950 -0.270 0.000 2.604 270 F HA 0.073 4.625 4.527 0.043 0.000 0.298 270 F C 1.838 177.614 175.800 -0.039 0.000 1.131 270 F CA 0.396 58.182 58.000 -0.358 0.000 1.457 270 F CB -0.215 38.509 39.000 -0.460 0.000 1.095 270 F HN 0.330 nan 8.300 nan 0.000 0.574 271 R N 0.209 120.798 120.500 0.148 0.000 2.280 271 R HA -0.018 4.347 4.340 0.041 0.000 0.207 271 R C 0.167 176.566 176.300 0.165 0.000 1.043 271 R CA 0.336 56.519 56.100 0.139 0.000 1.006 271 R CB -0.356 30.000 30.300 0.093 0.000 0.885 271 R HN 0.235 nan 8.270 nan 0.000 0.467 272 N N 1.901 120.732 118.700 0.218 0.000 2.524 272 N HA 0.176 4.941 4.740 0.041 0.000 0.283 272 N C -2.492 173.196 175.510 0.298 0.000 1.142 272 N CA -1.440 51.740 53.050 0.217 0.000 0.984 272 N CB 0.939 39.543 38.487 0.196 0.000 1.155 272 N HN -0.062 nan 8.380 nan 0.000 0.467 273 P HA 0.142 nan 4.420 nan 0.000 0.268 273 P C -2.504 174.748 177.300 -0.080 0.000 1.205 273 P CA -0.839 62.310 63.100 0.082 0.000 0.771 273 P CB -0.150 31.566 31.700 0.026 0.000 0.858 274 P HA 0.117 nan 4.420 nan 0.000 0.274 274 P C -0.461 176.608 177.300 -0.385 0.000 1.231 274 P CA 0.025 62.665 63.100 -0.767 0.000 0.790 274 P CB 0.655 31.581 31.700 -1.290 0.000 0.951 275 D N 1.442 121.628 120.400 -0.356 0.000 2.350 275 D HA 0.228 4.893 4.640 0.041 0.000 0.249 275 D C 0.314 176.444 176.300 -0.283 0.000 1.119 275 D CA 0.176 54.033 54.000 -0.239 0.000 0.886 275 D CB 0.581 41.274 40.800 -0.178 0.000 1.195 275 D HN 0.232 nan 8.370 nan 0.000 0.437 276 L N 1.936 123.017 121.223 -0.236 0.000 2.343 276 L HA 0.196 4.561 4.340 0.041 0.000 0.275 276 L C 0.482 177.216 176.870 -0.227 0.000 1.056 276 L CA -0.671 53.990 54.840 -0.298 0.000 0.804 276 L CB 0.889 42.786 42.059 -0.270 0.000 1.203 276 L HN 0.300 nan 8.230 nan 0.000 0.440 277 D N 0.420 120.669 120.400 -0.252 0.000 2.945 277 D HA -0.143 4.522 4.640 0.041 0.000 0.225 277 D C 0.039 176.309 176.300 -0.050 0.000 1.158 277 D CA 0.802 54.697 54.000 -0.176 0.000 0.805 277 D CB -0.595 40.094 40.800 -0.185 0.000 1.098 277 D HN 0.491 nan 8.370 nan 0.000 0.426 278 Q N 0.252 120.037 119.800 -0.024 0.000 2.364 278 Q HA 0.059 4.423 4.340 0.041 0.000 0.267 278 Q C 1.808 177.982 176.000 0.291 0.000 0.999 278 Q CA 0.403 56.281 55.803 0.125 0.000 0.886 278 Q CB 0.750 29.569 28.738 0.134 0.000 1.243 278 Q HN 0.594 nan 8.270 nan 0.000 0.415 279 E N 0.985 121.358 120.200 0.288 0.000 2.060 279 E HA -0.002 4.372 4.350 0.041 0.000 0.189 279 E C -0.256 176.493 176.600 0.249 0.000 0.974 279 E CA 0.732 57.285 56.400 0.255 0.000 0.808 279 E CB 0.328 30.166 29.700 0.231 0.000 0.768 279 E HN 0.434 nan 8.360 nan 0.000 0.453 280 T N 0.063 114.782 114.554 0.276 0.000 2.894 280 T HA 0.478 4.853 4.350 0.041 0.000 0.309 280 T C -1.779 173.067 174.700 0.244 0.000 1.208 280 T CA -0.735 61.383 62.100 0.029 0.000 1.016 280 T CB 1.388 70.222 68.868 -0.057 0.000 1.192 280 T HN 0.451 nan 8.240 nan 0.000 0.491 281 W N 1.194 122.493 121.300 -0.001 0.000 3.062 281 W HA 0.813 5.475 4.660 0.002 0.000 0.336 281 W C -2.046 174.461 176.519 -0.021 0.000 1.224 281 W CA -1.274 56.066 57.345 -0.009 0.000 1.159 281 W CB 1.006 30.465 29.460 -0.001 0.000 1.454 281 W HN 0.500 nan 8.180 nan 0.000 0.569 282 L N 3.811 125.147 121.223 0.189 0.000 2.276 282 L HA 0.517 4.881 4.340 0.041 0.000 0.286 282 L C -0.846 176.093 176.870 0.115 0.000 1.024 282 L CA -0.965 53.916 54.840 0.070 0.000 0.826 282 L CB 0.599 42.690 42.059 0.054 0.000 1.211 282 L HN 0.645 nan 8.230 nan 0.000 0.422 283 I N 7.649 128.255 120.570 0.061 0.000 2.297 283 I HA 0.255 4.449 4.170 0.041 0.000 0.291 283 I C -2.013 174.133 176.117 0.049 0.000 1.033 283 I CA -1.802 59.545 61.300 0.079 0.000 1.253 283 I CB 1.396 39.430 38.000 0.056 0.000 1.396 283 I HN 0.385 nan 8.210 nan 0.000 0.476 284 P HA 0.062 nan 4.420 nan 0.000 0.271 284 P C 0.311 177.647 177.300 0.060 0.000 1.218 284 P CA -0.194 62.936 63.100 0.051 0.000 0.780 284 P CB 0.562 32.292 31.700 0.051 0.000 0.901 285 G N 1.156 109.989 108.800 0.054 0.000 2.353 285 G HA2 0.311 4.295 3.960 0.041 0.000 0.239 285 G HA3 0.311 4.295 3.960 0.041 0.000 0.239 285 G C 0.939 175.888 174.900 0.082 0.000 1.295 285 G CA 0.308 45.444 45.100 0.061 0.000 0.884 285 G HN 0.896 nan 8.290 nan 0.000 0.537 286 G N 0.932 109.794 108.800 0.103 0.000 2.132 286 G HA2 -0.102 3.882 3.960 0.041 0.000 0.234 286 G HA3 -0.102 3.882 3.960 0.041 0.000 0.234 286 G C 0.278 175.328 174.900 0.250 0.000 0.989 286 G CA 0.535 45.755 45.100 0.201 0.000 0.676 286 G HN 1.283 nan 8.290 nan 0.000 0.522 287 T N -0.475 114.170 114.554 0.152 0.000 2.903 287 T HA 0.813 5.188 4.350 0.041 0.000 0.299 287 T C -0.101 174.656 174.700 0.094 0.000 1.093 287 T CA 0.173 62.348 62.100 0.126 0.000 1.002 287 T CB 2.198 71.117 68.868 0.085 0.000 1.127 287 T HN 1.504 nan 8.240 nan 0.000 0.488 288 A N 0.912 123.761 122.820 0.049 0.000 2.337 288 A HA 0.927 5.272 4.320 0.041 0.000 0.329 288 A C 0.279 177.879 177.584 0.027 0.000 1.146 288 A CA -0.533 51.536 52.037 0.054 0.000 0.800 288 A CB 1.075 20.075 19.000 -0.000 0.000 1.220 288 A HN 1.089 nan 8.150 nan 0.000 0.472 289 G N -0.621 108.258 108.800 0.131 0.000 2.685 289 G HA2 0.819 4.804 3.960 0.041 0.000 0.298 289 G HA3 0.819 4.804 3.960 0.041 0.000 0.298 289 G C -0.744 174.293 174.900 0.228 0.000 1.277 289 G CA -0.159 45.039 45.100 0.163 0.000 0.986 289 G HN 1.757 nan 8.290 nan 0.000 0.487 290 A N -1.116 121.867 122.820 0.272 0.000 2.488 290 A HA 0.884 5.229 4.320 0.041 0.000 0.298 290 A C -0.508 177.281 177.584 0.343 0.000 1.044 290 A CA 0.006 52.246 52.037 0.340 0.000 0.693 290 A CB 1.550 20.772 19.000 0.371 0.000 1.272 290 A HN 2.101 nan 8.150 nan 0.000 0.402 291 A N 1.317 124.301 122.820 0.273 0.000 2.371 291 A HA 0.780 5.125 4.320 0.041 0.000 0.311 291 A C -1.358 176.396 177.584 0.283 0.000 1.068 291 A CA -0.394 51.711 52.037 0.114 0.000 0.744 291 A CB 0.826 19.788 19.000 -0.063 0.000 1.239 291 A HN 1.478 nan 8.150 nan 0.000 0.435 292 F N 2.611 122.655 119.950 0.158 0.000 2.444 292 F HA 0.690 5.239 4.527 0.038 0.000 0.342 292 F C -1.208 174.724 175.800 0.221 0.000 1.121 292 F CA -0.653 57.480 58.000 0.222 0.000 0.997 292 F CB 1.295 40.474 39.000 0.299 0.000 1.130 292 F HN 0.593 nan 8.300 nan 0.000 0.454 293 Y N 3.586 123.853 120.300 -0.055 0.000 2.470 293 Y HA 0.468 5.043 4.550 0.042 0.000 0.341 293 Y C -1.038 174.700 175.900 -0.270 0.000 1.021 293 Y CA -1.057 56.957 58.100 -0.143 0.000 1.025 293 Y CB 1.981 40.217 38.460 -0.373 0.000 1.266 293 Y HN 0.530 nan 8.280 nan 0.000 0.448 294 T N 7.114 121.263 114.554 -0.674 0.000 2.743 294 T HA 0.367 4.741 4.350 0.041 0.000 0.292 294 T C -0.605 173.474 174.700 -1.034 0.000 0.972 294 T CA -0.230 61.517 62.100 -0.590 0.000 0.967 294 T CB -0.365 68.370 68.868 -0.222 0.000 0.926 294 T HN 0.353 nan 8.240 nan 0.000 0.459 295 F N 2.463 122.062 119.950 -0.584 0.000 2.518 295 F HA 0.215 4.769 4.527 0.044 0.000 0.359 295 F C 1.887 177.550 175.800 -0.229 0.000 1.118 295 F CA 0.035 57.794 58.000 -0.401 0.000 1.287 295 F CB 0.673 39.550 39.000 -0.206 0.000 1.132 295 F HN 0.457 nan 8.300 nan 0.000 0.587 296 R N 0.514 121.049 120.500 0.058 0.000 2.469 296 R HA 0.186 4.551 4.340 0.041 0.000 0.250 296 R C -0.418 175.910 176.300 0.047 0.000 0.909 296 R CA -0.036 56.080 56.100 0.027 0.000 1.050 296 R CB 0.768 31.057 30.300 -0.018 0.000 1.256 296 R HN 0.544 nan 8.270 nan 0.000 0.550 297 Q N 0.708 120.624 119.800 0.193 0.000 2.379 297 Q HA 0.408 4.773 4.340 0.041 0.000 0.278 297 Q C -2.680 173.534 176.000 0.356 0.000 1.068 297 Q CA -1.964 53.914 55.803 0.124 0.000 0.816 297 Q CB 3.190 31.927 28.738 -0.002 0.000 1.387 297 Q HN -0.070 nan 8.270 nan 0.000 0.413 298 P HA 0.559 nan 4.420 nan 0.000 0.279 298 P C 0.042 177.576 177.300 0.390 0.000 1.276 298 P CA 0.278 63.583 63.100 0.342 0.000 0.801 298 P CB 1.099 32.966 31.700 0.279 0.000 1.127 299 G N -1.623 107.354 108.800 0.294 0.000 2.409 299 G HA2 -0.060 3.924 3.960 0.041 0.000 0.421 299 G HA3 -0.060 3.924 3.960 0.041 0.000 0.421 299 G C -1.262 173.777 174.900 0.232 0.000 1.259 299 G CA -0.537 44.684 45.100 0.202 0.000 1.011 299 G HN 0.451 nan 8.290 nan 0.000 0.497 300 V N 0.982 120.968 119.914 0.119 0.000 2.498 300 V HA 0.573 4.718 4.120 0.041 0.000 0.279 300 V C -0.297 175.862 176.094 0.108 0.000 1.048 300 V CA -0.037 62.348 62.300 0.143 0.000 0.967 300 V CB 0.691 32.517 31.823 0.005 0.000 0.988 300 V HN 0.592 nan 8.190 nan 0.000 0.473 301 Y N 2.140 122.562 120.300 0.204 0.000 2.468 301 Y HA 0.732 5.306 4.550 0.040 0.000 0.342 301 Y C 0.435 176.524 175.900 0.316 0.000 1.021 301 Y CA -0.820 57.444 58.100 0.273 0.000 1.079 301 Y CB 1.769 40.446 38.460 0.361 0.000 1.226 301 Y HN 0.694 nan 8.280 nan 0.000 0.460 302 A N 1.931 125.034 122.820 0.473 0.000 2.303 302 A HA 0.602 4.946 4.320 0.041 0.000 0.317 302 A C -2.003 175.930 177.584 0.583 0.000 1.149 302 A CA -0.492 51.859 52.037 0.524 0.000 0.822 302 A CB 0.395 19.664 19.000 0.448 0.000 1.131 302 A HN 0.698 nan 8.150 nan 0.000 0.493 303 Y N 1.969 122.526 120.300 0.428 0.000 2.338 303 Y HA 0.520 5.093 4.550 0.039 0.000 0.333 303 Y C -0.490 175.632 175.900 0.370 0.000 0.968 303 Y CA -0.726 57.600 58.100 0.378 0.000 1.123 303 Y CB 1.754 40.457 38.460 0.405 0.000 1.165 303 Y HN 0.900 nan 8.280 nan 0.000 0.452 304 V N 3.071 122.890 119.914 -0.160 0.000 3.078 304 V HA 0.572 4.716 4.120 0.041 0.000 0.311 304 V C -1.030 174.977 176.094 -0.145 0.000 1.138 304 V CA -1.172 61.060 62.300 -0.113 0.000 1.007 304 V CB 1.982 33.649 31.823 -0.260 0.000 1.045 304 V HN 0.830 nan 8.190 nan 0.000 0.432 305 N N 1.679 120.341 118.700 -0.063 0.000 2.442 305 N HA 0.108 4.873 4.740 0.041 0.000 0.265 305 N C 0.395 175.810 175.510 -0.159 0.000 1.138 305 N CA 0.161 53.148 53.050 -0.104 0.000 0.956 305 N CB 0.286 38.735 38.487 -0.063 0.000 1.067 305 N HN 0.960 nan 8.380 nan 0.000 0.474 306 H N 3.082 122.034 119.070 -0.197 0.000 2.607 306 H HA 0.031 4.613 4.556 0.044 0.000 0.288 306 H C -0.298 174.949 175.328 -0.134 0.000 1.058 306 H CA 0.046 55.987 56.048 -0.179 0.000 1.178 306 H CB -0.127 29.505 29.762 -0.217 0.000 1.340 306 H HN 0.510 nan 8.280 nan 0.000 0.591 307 N N 1.485 120.160 118.700 -0.042 0.000 2.448 307 N HA -0.021 4.744 4.740 0.041 0.000 0.250 307 N C 1.094 176.531 175.510 -0.120 0.000 1.136 307 N CA -0.127 52.893 53.050 -0.051 0.000 0.953 307 N CB 0.216 38.675 38.487 -0.046 0.000 1.251 307 N HN 0.348 nan 8.380 nan 0.000 0.502 308 L N 3.544 124.693 121.223 -0.125 0.000 2.265 308 L HA -0.107 4.258 4.340 0.041 0.000 0.215 308 L C 1.869 178.723 176.870 -0.027 0.000 1.117 308 L CA 0.761 55.533 54.840 -0.113 0.000 0.782 308 L CB -0.137 41.889 42.059 -0.054 0.000 0.914 308 L HN 0.562 nan 8.230 nan 0.000 0.441 309 I N -0.251 120.298 120.570 -0.035 0.000 2.202 309 I HA -0.250 3.945 4.170 0.041 0.000 0.242 309 I C 2.383 178.455 176.117 -0.076 0.000 1.091 309 I CA 1.314 62.597 61.300 -0.029 0.000 1.368 309 I CB -0.355 37.628 38.000 -0.027 0.000 1.058 309 I HN 0.239 nan 8.210 nan 0.000 0.410 310 E N 1.203 121.337 120.200 -0.109 0.000 2.118 310 E HA -0.231 4.144 4.350 0.041 0.000 0.195 310 E C 2.331 178.785 176.600 -0.243 0.000 0.992 310 E CA 1.370 57.680 56.400 -0.149 0.000 0.804 310 E CB -0.222 29.400 29.700 -0.130 0.000 0.741 310 E HN 0.548 nan 8.360 nan 0.000 0.458 311 A N 0.737 123.356 122.820 -0.335 0.000 1.841 311 A HA -0.125 4.220 4.320 0.041 0.000 0.214 311 A C 1.722 178.965 177.584 -0.569 0.000 1.195 311 A CA 1.276 52.952 52.037 -0.603 0.000 0.611 311 A CB -0.515 17.953 19.000 -0.887 0.000 0.835 311 A HN 0.190 nan 8.150 nan 0.000 0.443 312 F N -0.941 118.933 119.950 -0.128 0.000 2.714 312 F HA 0.217 4.770 4.527 0.042 0.000 0.294 312 F C 2.240 177.991 175.800 -0.081 0.000 1.120 312 F CA 0.501 58.446 58.000 -0.093 0.000 1.398 312 F CB 0.315 39.269 39.000 -0.078 0.000 1.120 312 F HN 0.146 nan 8.300 nan 0.000 0.589 313 E N -0.233 119.989 120.200 0.038 0.000 2.244 313 E HA 0.223 4.598 4.350 0.041 0.000 0.196 313 E C 2.039 178.607 176.600 -0.053 0.000 0.939 313 E CA 0.630 57.028 56.400 -0.003 0.000 0.884 313 E CB 0.125 29.816 29.700 -0.015 0.000 0.850 313 E HN 0.312 nan 8.360 nan 0.000 0.481 314 L N -1.035 120.131 121.223 -0.094 0.000 2.590 314 L HA 0.312 4.676 4.340 0.041 0.000 0.227 314 L C 1.259 178.061 176.870 -0.113 0.000 1.099 314 L CA 0.608 55.380 54.840 -0.114 0.000 0.872 314 L CB 0.554 42.540 42.059 -0.122 0.000 1.088 314 L HN 0.252 nan 8.230 nan 0.000 0.479 315 G N 0.034 108.730 108.800 -0.172 0.000 2.227 315 G HA2 -0.169 3.816 3.960 0.041 0.000 0.168 315 G HA3 -0.169 3.816 3.960 0.041 0.000 0.168 315 G C 0.438 175.070 174.900 -0.448 0.000 1.006 315 G CA -0.142 44.827 45.100 -0.217 0.000 0.684 315 G HN 0.275 nan 8.290 nan 0.000 0.489 316 A N 0.282 122.755 122.820 -0.579 0.000 3.118 316 A HA 0.864 5.209 4.320 0.041 0.000 0.256 316 A C 0.640 177.503 177.584 -1.201 0.000 1.667 316 A CA 1.117 52.519 52.037 -1.059 0.000 1.338 316 A CB -0.671 17.954 19.000 -0.625 0.000 1.127 316 A HN 2.036 nan 8.150 nan 0.000 0.634 317 A N 0.114 122.323 122.820 -1.017 0.000 2.459 317 A HA 0.779 5.124 4.320 0.041 0.000 0.296 317 A C 0.008 177.508 177.584 -0.140 0.000 1.039 317 A CA 0.123 51.891 52.037 -0.449 0.000 0.698 317 A CB 0.996 19.728 19.000 -0.447 0.000 1.261 317 A HN 1.319 nan 8.150 nan 0.000 0.405 318 G N 0.119 109.056 108.800 0.229 0.000 2.818 318 G HA2 0.715 4.700 3.960 0.041 0.000 0.286 318 G HA3 0.715 4.700 3.960 0.041 0.000 0.286 318 G C -1.133 173.909 174.900 0.237 0.000 1.364 318 G CA -0.577 44.595 45.100 0.120 0.000 0.938 318 G HN 0.836 nan 8.290 nan 0.000 0.490 319 H N -1.384 117.756 119.070 0.116 0.000 2.690 319 H HA 0.497 5.077 4.556 0.040 0.000 0.368 319 H C -1.281 174.070 175.328 0.038 0.000 1.150 319 H CA -0.573 55.575 56.048 0.167 0.000 1.174 319 H CB 2.634 32.483 29.762 0.145 0.000 1.684 319 H HN 0.279 nan 8.280 nan 0.000 0.538 320 F N 1.260 121.374 119.950 0.274 0.000 2.450 320 F HA 0.361 4.912 4.527 0.039 0.000 0.332 320 F C 0.056 175.947 175.800 0.153 0.000 1.093 320 F CA -0.748 57.322 58.000 0.117 0.000 1.003 320 F CB 1.547 40.553 39.000 0.010 0.000 1.151 320 F HN 0.218 nan 8.300 nan 0.000 0.474 321 K N 2.760 123.314 120.400 0.257 0.000 2.339 321 K HA 0.590 4.935 4.320 0.041 0.000 0.264 321 K C -1.388 175.290 176.600 0.129 0.000 0.986 321 K CA -0.596 55.805 56.287 0.191 0.000 0.866 321 K CB 1.922 34.499 32.500 0.128 0.000 1.103 321 K HN 0.303 nan 8.250 nan 0.000 0.441 322 V N 2.739 122.729 119.914 0.126 0.000 2.417 322 V HA 0.286 4.431 4.120 0.041 0.000 0.291 322 V C -0.066 176.078 176.094 0.083 0.000 1.024 322 V CA -0.732 61.573 62.300 0.008 0.000 0.861 322 V CB 1.822 33.588 31.823 -0.096 0.000 0.985 322 V HN 0.729 nan 8.190 nan 0.000 0.436 323 T N 3.680 118.264 114.554 0.050 0.000 2.867 323 T HA 0.815 5.189 4.350 0.041 0.000 0.282 323 T C 0.392 175.139 174.700 0.077 0.000 1.000 323 T CA 0.464 62.607 62.100 0.071 0.000 1.042 323 T CB 1.466 70.367 68.868 0.056 0.000 0.973 323 T HN 1.355 nan 8.240 nan 0.000 0.465 324 G N 1.955 110.813 108.800 0.096 0.000 2.340 324 G HA2 0.255 4.240 3.960 0.041 0.000 0.282 324 G HA3 0.255 4.240 3.960 0.041 0.000 0.282 324 G C -1.368 173.606 174.900 0.124 0.000 1.312 324 G CA -0.868 44.288 45.100 0.093 0.000 0.942 324 G HN 0.741 nan 8.290 nan 0.000 0.495 325 E N 0.525 120.791 120.200 0.109 0.000 2.343 325 E HA 0.254 4.629 4.350 0.041 0.000 0.269 325 E C -0.622 176.078 176.600 0.166 0.000 1.047 325 E CA -0.724 55.755 56.400 0.132 0.000 0.874 325 E CB 1.477 31.231 29.700 0.089 0.000 1.033 325 E HN 0.653 nan 8.360 nan 0.000 0.409 326 W N 4.105 125.437 121.300 0.052 0.000 2.316 326 W HA 0.189 4.873 4.660 0.041 0.000 0.311 326 W C -0.662 175.887 176.519 0.050 0.000 1.217 326 W CA -0.636 56.742 57.345 0.055 0.000 1.199 326 W CB 1.070 30.556 29.460 0.043 0.000 1.202 326 W HN 0.493 nan 8.180 nan 0.000 0.528 327 N N 4.659 122.910 118.700 -0.748 0.000 2.527 327 N HA 0.022 4.787 4.740 0.041 0.000 0.236 327 N C 0.375 175.600 175.510 -0.476 0.000 0.999 327 N CA 0.032 52.814 53.050 -0.447 0.000 0.935 327 N CB 0.557 38.839 38.487 -0.341 0.000 1.132 327 N HN 0.371 nan 8.380 nan 0.000 0.511 328 D N 1.740 122.101 120.400 -0.066 0.000 2.312 328 D HA -0.142 4.523 4.640 0.041 0.000 0.211 328 D C 0.835 177.168 176.300 0.055 0.000 0.964 328 D CA 0.745 54.831 54.000 0.142 0.000 0.877 328 D CB 0.372 41.303 40.800 0.218 0.000 0.924 328 D HN 0.662 nan 8.370 nan 0.000 0.515 329 D N 0.082 120.477 120.400 -0.009 0.000 2.117 329 D HA -0.143 4.522 4.640 0.041 0.000 0.197 329 D C 1.960 178.247 176.300 -0.022 0.000 0.987 329 D CA 0.487 54.482 54.000 -0.008 0.000 0.829 329 D CB 0.051 40.840 40.800 -0.018 0.000 0.961 329 D HN -0.013 nan 8.370 nan 0.000 0.460 330 L N -0.406 120.767 121.223 -0.082 0.000 2.056 330 L HA 0.250 4.615 4.340 0.041 0.000 0.207 330 L C 0.661 177.515 176.870 -0.027 0.000 1.078 330 L CA 1.288 56.080 54.840 -0.080 0.000 0.749 330 L CB -0.173 41.790 42.059 -0.161 0.000 0.901 330 L HN 0.229 nan 8.230 nan 0.000 0.433 331 M N -1.851 117.744 119.600 -0.008 0.000 2.365 331 M HA 0.364 4.868 4.480 0.041 0.000 0.288 331 M C -1.343 175.180 176.300 0.372 0.000 1.152 331 M CA -0.174 55.230 55.300 0.173 0.000 0.948 331 M CB 1.889 34.632 32.600 0.238 0.000 1.729 331 M HN -0.113 nan 8.290 nan 0.000 0.487 332 T N 1.229 115.958 114.554 0.291 0.000 2.889 332 T HA 0.398 4.772 4.350 0.041 0.000 0.315 332 T C -1.599 173.186 174.700 0.142 0.000 1.291 332 T CA -0.381 61.882 62.100 0.272 0.000 1.028 332 T CB 1.969 70.969 68.868 0.220 0.000 1.235 332 T HN 0.684 nan 8.240 nan 0.000 0.491 333 S N 2.498 118.243 115.700 0.075 0.000 2.422 333 S HA 0.322 4.816 4.470 0.041 0.000 0.283 333 S C 1.375 175.994 174.600 0.031 0.000 1.163 333 S CA -0.624 57.594 58.200 0.030 0.000 1.054 333 S CB 0.061 63.251 63.200 -0.017 0.000 0.967 333 S HN 0.510 nan 8.310 nan 0.000 0.499 334 V N 5.610 125.545 119.914 0.035 0.000 2.323 334 V HA 0.036 4.180 4.120 0.041 0.000 0.244 334 V C 0.468 176.572 176.094 0.017 0.000 1.041 334 V CA 0.999 63.317 62.300 0.030 0.000 1.025 334 V CB -0.138 31.703 31.823 0.031 0.000 0.656 334 V HN 0.734 nan 8.190 nan 0.000 0.451 335 V N 1.065 120.985 119.914 0.011 0.000 2.447 335 V HA 0.314 4.458 4.120 0.041 0.000 0.292 335 V C -0.154 175.938 176.094 -0.003 0.000 1.021 335 V CA -1.152 61.150 62.300 0.004 0.000 0.850 335 V CB 1.413 33.239 31.823 0.004 0.000 1.005 335 V HN 0.295 nan 8.190 nan 0.000 0.426 336 K N 3.940 124.334 120.400 -0.010 0.000 2.380 336 K HA 0.291 4.635 4.320 0.041 0.000 0.267 336 K C -2.256 174.334 176.600 -0.016 0.000 0.990 336 K CA -1.243 55.033 56.287 -0.019 0.000 0.946 336 K CB 0.252 32.736 32.500 -0.027 0.000 0.937 336 K HN 0.403 nan 8.250 nan 0.000 0.491 337 P HA -0.043 nan 4.420 nan 0.000 0.261 337 P C -1.316 175.974 177.300 -0.015 0.000 1.173 337 P CA 0.475 63.565 63.100 -0.017 0.000 0.760 337 P CB 0.613 32.300 31.700 -0.021 0.000 0.783 338 A N 2.159 124.972 122.820 -0.012 0.000 2.608 338 A HA 0.548 4.892 4.320 0.041 0.000 0.292 338 A C -0.452 177.127 177.584 -0.009 0.000 1.066 338 A CA -0.606 51.425 52.037 -0.011 0.000 0.676 338 A CB 0.744 19.739 19.000 -0.009 0.000 1.277 338 A HN 0.321 nan 8.150 nan 0.000 0.413 339 S N 0.992 116.687 115.700 -0.009 0.000 2.552 339 S HA 0.569 5.064 4.470 0.041 0.000 0.289 339 S C 0.155 174.751 174.600 -0.006 0.000 1.304 339 S CA 0.497 58.693 58.200 -0.007 0.000 1.063 339 S CB -0.205 62.991 63.200 -0.007 0.000 0.848 339 S HN 0.682 nan 8.310 nan 0.000 0.499 340 M N 0.000 119.597 119.600 -0.005 0.000 2.572 340 M HA 0.000 4.505 4.480 0.041 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 340 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411