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 1ei6_1_C DATA FIRST_RESID 2 DATA SEQUENCE TNLISVNSRS YRLSSAPTIV ICVDGCEQEY INQAIQAGQA PFLAELTGFG DATA SEQUENCE TVLTGDCVVP SFTNPNNLSI VTGAPPSVHG ICGNFFFDQX TQEEVLMNDA DATA SEQUENCE KYLRAPTILA EMAKAGQLVA VVTAKDKLRN LLGHQLKGIC FSAEKADQVN DATA SEQUENCE LEEHGVENIL ARVGMPVPSV YSADLSEFVF AAGLSLLTNE RPDFMYLSTT DATA SEQUENCE DYVQHKHAPG TPEANAFYAM MDSYFKRYHE QGAIVAITAD HGMNAKTDAI DATA SEQUENCE GRPNILFLQD LLDAQYGAQR TRVLLPITDP YVVHHGALGS YATVYLRDAV DATA SEQUENCE PQRDAIDFLA GIAGVEAVLT RSQACQRFEL PEDRIGDLVV LGERLTVLGS DATA SEQUENCE AADKHDLSGL TVPLRSHGGV SEQKVPLIFN RKLVGLXXXX RLRNFDIIDL DATA SEQUENCE ALNHLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.710 174.700 0.017 0.000 1.109 2 T CA 0.000 62.111 62.100 0.017 0.000 1.349 2 T CB 0.000 68.883 68.868 0.025 0.000 0.612 3 N N 0.699 119.412 118.700 0.022 0.000 2.408 3 N HA 0.587 5.327 4.740 0.000 0.000 0.257 3 N C -1.194 174.333 175.510 0.029 0.000 1.064 3 N CA -0.523 52.540 53.050 0.021 0.000 0.952 3 N CB 0.739 39.237 38.487 0.020 0.000 1.093 3 N HN 0.542 nan 8.380 nan 0.000 0.490 4 L N 5.381 126.618 121.223 0.024 0.000 2.312 4 L HA 0.581 4.921 4.340 0.000 0.000 0.281 4 L C -0.515 176.376 176.870 0.035 0.000 1.070 4 L CA -0.446 54.412 54.840 0.030 0.000 0.805 4 L CB 0.783 42.849 42.059 0.012 0.000 1.174 4 L HN 0.483 nan 8.230 nan 0.000 0.434 5 I N 0.127 120.733 120.570 0.061 0.000 2.892 5 I HA 0.704 4.874 4.170 0.000 0.000 0.306 5 I C -0.748 175.424 176.117 0.091 0.000 1.078 5 I CA -0.626 60.713 61.300 0.065 0.000 1.032 5 I CB 2.285 40.320 38.000 0.059 0.000 1.229 5 I HN 0.507 nan 8.210 nan 0.000 0.435 6 S N 3.128 118.872 115.700 0.073 0.000 2.605 6 S HA 0.762 5.232 4.470 0.000 0.000 0.308 6 S C -1.023 173.637 174.600 0.100 0.000 1.113 6 S CA -0.422 57.821 58.200 0.072 0.000 1.049 6 S CB 1.248 64.463 63.200 0.024 0.000 1.001 6 S HN 0.514 nan 8.310 nan 0.000 0.480 7 V N 5.637 125.655 119.914 0.174 0.000 2.577 7 V HA 0.503 4.623 4.120 0.000 0.000 0.303 7 V C -0.217 175.977 176.094 0.166 0.000 1.042 7 V CA -1.149 61.249 62.300 0.163 0.000 0.872 7 V CB 1.573 33.493 31.823 0.162 0.000 0.998 7 V HN 1.001 nan 8.190 nan 0.000 0.423 8 N N 2.674 121.432 118.700 0.097 0.000 2.714 8 N HA -0.219 4.521 4.740 0.000 0.000 0.252 8 N C 0.757 176.311 175.510 0.074 0.000 1.014 8 N CA 1.186 54.285 53.050 0.081 0.000 0.735 8 N CB -0.855 37.684 38.487 0.087 0.000 0.924 8 N HN 0.981 nan 8.380 nan 0.000 0.540 9 S N -2.156 113.575 115.700 0.050 0.000 3.490 9 S HA -0.241 4.229 4.470 0.000 0.000 0.301 9 S C 0.071 174.665 174.600 -0.009 0.000 1.233 9 S CA 1.213 59.426 58.200 0.022 0.000 0.914 9 S CB -0.406 62.806 63.200 0.020 0.000 1.047 9 S HN 0.610 nan 8.310 nan 0.000 0.602 10 R N 0.611 121.093 120.500 -0.030 0.000 2.621 10 R HA 0.614 4.954 4.340 0.000 0.000 0.292 10 R C -0.721 175.361 176.300 -0.363 0.000 0.969 10 R CA -0.526 55.444 56.100 -0.216 0.000 0.887 10 R CB 1.840 31.980 30.300 -0.267 0.000 1.180 10 R HN 0.123 nan 8.270 nan 0.000 0.450 11 S N 1.718 117.163 115.700 -0.425 0.000 2.541 11 S HA 0.509 4.979 4.470 0.000 0.000 0.283 11 S C -1.185 173.124 174.600 -0.485 0.000 1.196 11 S CA -0.427 57.596 58.200 -0.293 0.000 1.062 11 S CB 0.583 63.698 63.200 -0.142 0.000 1.009 11 S HN 0.370 nan 8.310 nan 0.000 0.502 12 Y N 0.615 120.918 120.300 0.005 0.000 2.433 12 Y HA 0.416 4.966 4.550 -0.000 0.000 0.337 12 Y C 0.140 176.041 175.900 0.001 0.000 1.026 12 Y CA -0.904 57.201 58.100 0.008 0.000 1.037 12 Y CB 1.301 39.761 38.460 -0.001 0.000 1.245 12 Y HN 0.498 nan 8.280 nan 0.000 0.443 13 R N 4.336 124.930 120.500 0.157 0.000 2.234 13 R HA 0.410 4.750 4.340 0.000 0.000 0.324 13 R C -0.871 175.492 176.300 0.105 0.000 1.054 13 R CA -0.371 55.785 56.100 0.093 0.000 0.912 13 R CB 0.402 30.733 30.300 0.051 0.000 1.030 13 R HN 0.810 nan 8.270 nan 0.000 0.455 14 L N 3.622 124.891 121.223 0.077 0.000 2.514 14 L HA -0.023 4.317 4.340 0.000 0.000 0.280 14 L C 0.834 177.756 176.870 0.087 0.000 1.223 14 L CA 0.164 55.046 54.840 0.070 0.000 0.864 14 L CB 0.636 42.722 42.059 0.046 0.000 1.118 14 L HN 0.806 nan 8.230 nan 0.000 0.494 15 S N 1.152 116.923 115.700 0.118 0.000 2.558 15 S HA 0.029 4.499 4.470 0.000 0.000 0.288 15 S C 0.912 175.562 174.600 0.084 0.000 1.318 15 S CA -0.332 57.944 58.200 0.125 0.000 1.056 15 S CB 1.131 64.437 63.200 0.176 0.000 0.853 15 S HN 0.654 nan 8.310 nan 0.000 0.505 16 S N 2.162 117.905 115.700 0.071 0.000 2.456 16 S HA 0.459 4.929 4.470 0.000 0.000 0.224 16 S C 0.748 175.374 174.600 0.044 0.000 1.035 16 S CA 0.105 58.335 58.200 0.050 0.000 0.940 16 S CB -0.148 63.077 63.200 0.042 0.000 0.799 16 S HN 1.147 nan 8.310 nan 0.000 0.508 17 A N 2.002 124.852 122.820 0.050 0.000 2.384 17 A HA 0.757 5.077 4.320 0.000 0.000 0.312 17 A C -3.100 174.507 177.584 0.039 0.000 1.113 17 A CA -2.235 49.824 52.037 0.037 0.000 0.779 17 A CB 0.585 19.604 19.000 0.032 0.000 1.307 17 A HN 0.013 nan 8.150 nan 0.000 0.436 18 P HA 0.260 nan 4.420 nan 0.000 0.271 18 P C -0.505 176.774 177.300 -0.036 0.000 1.226 18 P CA 0.485 63.583 63.100 -0.004 0.000 0.765 18 P CB 0.566 32.251 31.700 -0.024 0.000 0.835 19 T N 4.483 118.990 114.554 -0.080 0.000 2.824 19 T HA 0.588 4.938 4.350 0.000 0.000 0.280 19 T C 0.301 174.751 174.700 -0.417 0.000 0.995 19 T CA -0.359 61.637 62.100 -0.173 0.000 1.009 19 T CB 0.664 69.478 68.868 -0.089 0.000 0.955 19 T HN 0.198 nan 8.240 nan 0.000 0.452 20 I N 2.611 122.985 120.570 -0.326 0.000 2.410 20 I HA 0.411 4.581 4.170 0.000 0.000 0.286 20 I C -0.655 175.299 176.117 -0.271 0.000 1.009 20 I CA -1.069 60.014 61.300 -0.363 0.000 1.111 20 I CB 1.842 39.648 38.000 -0.323 0.000 1.262 20 I HN 0.244 nan 8.210 nan 0.000 0.443 21 V N 7.656 127.394 119.914 -0.293 0.000 2.370 21 V HA 0.470 4.590 4.120 0.000 0.000 0.283 21 V C -0.016 176.028 176.094 -0.084 0.000 1.023 21 V CA -0.315 61.939 62.300 -0.076 0.000 0.857 21 V CB 1.797 33.710 31.823 0.151 0.000 0.985 21 V HN 0.472 nan 8.190 nan 0.000 0.443 22 I N 4.862 125.380 120.570 -0.087 0.000 2.406 22 I HA 0.389 4.559 4.170 0.000 0.000 0.290 22 I C -0.228 175.835 176.117 -0.090 0.000 0.999 22 I CA -0.302 60.930 61.300 -0.112 0.000 1.124 22 I CB 1.726 39.768 38.000 0.069 0.000 1.289 22 I HN 0.590 nan 8.210 nan 0.000 0.441 23 C N 7.797 126.987 119.300 -0.183 0.000 2.206 23 C HA 0.487 4.947 4.460 0.000 0.000 0.324 23 C C 0.285 175.250 174.990 -0.042 0.000 1.120 23 C CA -0.449 58.526 59.018 -0.071 0.000 1.546 23 C CB -0.575 27.157 27.740 -0.013 0.000 2.023 23 C HN 0.567 nan 8.230 nan 0.000 0.448 24 V N 7.050 126.979 119.914 0.024 0.000 2.352 24 V HA 0.115 4.235 4.120 0.000 0.000 0.253 24 V C 0.740 176.833 176.094 -0.003 0.000 1.083 24 V CA 0.233 62.575 62.300 0.070 0.000 0.993 24 V CB -0.012 31.896 31.823 0.141 0.000 1.111 24 V HN 0.855 nan 8.190 nan 0.000 0.490 25 D N 4.641 125.024 120.400 -0.029 0.000 2.531 25 D HA 0.094 4.734 4.640 0.000 0.000 0.239 25 D C 1.278 177.486 176.300 -0.153 0.000 1.144 25 D CA 1.585 55.514 54.000 -0.118 0.000 0.869 25 D CB 0.972 41.755 40.800 -0.029 0.000 1.160 25 D HN 0.918 nan 8.370 nan 0.000 0.484 26 G N 3.297 111.848 108.800 -0.415 0.000 2.160 26 G HA2 -0.287 3.673 3.960 0.000 0.000 0.251 26 G HA3 -0.287 3.673 3.960 0.000 0.000 0.251 26 G C 0.748 175.607 174.900 -0.068 0.000 1.008 26 G CA 0.245 45.209 45.100 -0.228 0.000 0.724 26 G HN 0.732 nan 8.290 nan 0.000 0.514 27 C N 1.472 120.752 119.300 -0.035 0.000 2.518 27 C HA 0.542 5.002 4.460 0.000 0.000 0.456 27 C C 1.128 176.231 174.990 0.189 0.000 1.016 27 C CA -0.871 58.215 59.018 0.114 0.000 1.210 27 C CB -1.438 26.406 27.740 0.174 0.000 1.542 27 C HN 0.574 nan 8.230 nan 0.000 0.545 28 E N 1.757 122.140 120.200 0.304 0.000 2.452 28 E HA -0.038 4.312 4.350 0.000 0.000 0.261 28 E C 1.141 177.865 176.600 0.207 0.000 0.987 28 E CA 0.728 57.276 56.400 0.247 0.000 0.926 28 E CB 0.581 30.445 29.700 0.272 0.000 0.934 28 E HN 0.739 nan 8.360 nan 0.000 0.452 29 Q N 2.436 122.297 119.800 0.101 0.000 2.308 29 Q HA -0.203 4.137 4.340 0.000 0.000 0.209 29 Q C 1.129 177.143 176.000 0.023 0.000 0.985 29 Q CA 1.269 57.111 55.803 0.064 0.000 0.881 29 Q CB 0.087 28.844 28.738 0.032 0.000 0.917 29 Q HN 0.551 nan 8.270 nan 0.000 0.443 30 E N -0.265 119.917 120.200 -0.030 0.000 2.204 30 E HA -0.156 4.194 4.350 0.000 0.000 0.195 30 E C 1.476 177.956 176.600 -0.200 0.000 0.990 30 E CA 0.955 57.278 56.400 -0.129 0.000 0.821 30 E CB -0.067 29.518 29.700 -0.191 0.000 0.750 30 E HN 0.534 nan 8.360 nan 0.000 0.477 31 Y N 0.404 120.585 120.300 -0.199 0.000 2.145 31 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 31 Y C 2.380 177.985 175.900 -0.492 0.000 1.145 31 Y CA 1.108 58.937 58.100 -0.452 0.000 1.148 31 Y CB -0.272 37.729 38.460 -0.765 0.000 0.981 31 Y HN 0.001 nan 8.280 nan 0.000 0.507 32 I N -0.173 120.319 120.570 -0.130 0.000 2.252 32 I HA -0.313 3.857 4.170 0.000 0.000 0.245 32 I C 2.236 178.339 176.117 -0.023 0.000 1.102 32 I CA 1.702 62.992 61.300 -0.016 0.000 1.385 32 I CB -0.398 37.651 38.000 0.082 0.000 1.064 32 I HN 0.237 nan 8.210 nan 0.000 0.414 33 N N 0.286 118.962 118.700 -0.041 0.000 2.166 33 N HA -0.215 4.525 4.740 0.000 0.000 0.186 33 N C 1.915 177.395 175.510 -0.049 0.000 1.019 33 N CA 1.352 54.377 53.050 -0.042 0.000 0.856 33 N CB 0.069 38.529 38.487 -0.046 0.000 0.993 33 N HN 0.174 nan 8.380 nan 0.000 0.426 34 Q N -0.041 119.713 119.800 -0.077 0.000 2.083 34 Q HA 0.084 4.424 4.340 0.000 0.000 0.198 34 Q C 2.074 178.051 176.000 -0.038 0.000 0.969 34 Q CA 1.343 57.102 55.803 -0.072 0.000 0.838 34 Q CB -0.706 27.961 28.738 -0.118 0.000 0.900 34 Q HN 0.516 nan 8.270 nan 0.000 0.436 35 A N 0.738 123.539 122.820 -0.032 0.000 1.902 35 A HA -0.139 4.181 4.320 0.000 0.000 0.217 35 A C 2.205 179.807 177.584 0.029 0.000 1.181 35 A CA 1.077 53.130 52.037 0.026 0.000 0.623 35 A CB -0.661 18.392 19.000 0.088 0.000 0.818 35 A HN 0.299 nan 8.150 nan 0.000 0.443 36 I N -0.713 119.868 120.570 0.018 0.000 2.142 36 I HA -0.279 3.892 4.170 0.000 0.000 0.240 36 I C 2.641 178.758 176.117 -0.001 0.000 1.078 36 I CA 1.312 62.617 61.300 0.010 0.000 1.343 36 I CB -0.345 37.651 38.000 -0.006 0.000 1.046 36 I HN 0.249 nan 8.210 nan 0.000 0.405 37 Q N 0.483 120.277 119.800 -0.011 0.000 2.197 37 Q HA -0.166 4.174 4.340 0.000 0.000 0.207 37 Q C 2.079 178.075 176.000 -0.006 0.000 0.984 37 Q CA 1.810 57.605 55.803 -0.013 0.000 0.869 37 Q CB -0.578 28.148 28.738 -0.020 0.000 0.906 37 Q HN 0.593 nan 8.270 nan 0.000 0.426 38 A N -1.173 121.647 122.820 -0.000 0.000 2.251 38 A HA 0.402 4.722 4.320 0.000 0.000 0.209 38 A C 1.381 178.972 177.584 0.012 0.000 1.187 38 A CA 0.806 52.847 52.037 0.006 0.000 0.823 38 A CB -0.175 18.832 19.000 0.011 0.000 0.846 38 A HN 0.378 nan 8.150 nan 0.000 0.486 39 G N -0.734 108.074 108.800 0.013 0.000 2.160 39 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 39 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 39 G C 0.412 175.326 174.900 0.022 0.000 1.008 39 G CA 0.480 45.589 45.100 0.015 0.000 0.724 39 G HN 0.539 nan 8.290 nan 0.000 0.514 40 Q N -1.041 118.779 119.800 0.033 0.000 2.188 40 Q HA 0.562 4.902 4.340 0.000 0.000 0.212 40 Q C 0.934 176.968 176.000 0.057 0.000 0.846 40 Q CA 0.663 56.492 55.803 0.042 0.000 0.989 40 Q CB 1.165 29.936 28.738 0.055 0.000 1.114 40 Q HN 1.295 nan 8.270 nan 0.000 0.488 41 A N 1.600 124.456 122.820 0.060 0.000 3.464 41 A HA 0.327 4.647 4.320 0.000 0.000 0.243 41 A C -2.120 175.511 177.584 0.077 0.000 1.100 41 A CA -0.734 51.355 52.037 0.086 0.000 0.957 41 A CB 0.561 19.638 19.000 0.128 0.000 1.340 41 A HN -0.098 nan 8.150 nan 0.000 0.645 42 P HA -0.166 nan 4.420 nan 0.000 0.218 42 P C 1.355 178.719 177.300 0.107 0.000 1.149 42 P CA 0.949 64.091 63.100 0.069 0.000 0.817 42 P CB 0.002 31.742 31.700 0.066 0.000 0.785 43 F N 0.779 120.742 119.950 0.022 0.000 2.128 43 F HA -0.054 4.473 4.527 0.000 0.000 0.295 43 F C 2.208 178.037 175.800 0.048 0.000 1.100 43 F CA 1.177 59.207 58.000 0.049 0.000 1.260 43 F CB -1.091 37.939 39.000 0.049 0.000 1.009 43 F HN -0.311 nan 8.300 nan 0.000 0.476 44 L N 0.134 121.298 121.223 -0.098 0.000 2.131 44 L HA -0.199 4.141 4.340 0.000 0.000 0.210 44 L C 2.739 179.468 176.870 -0.235 0.000 1.092 44 L CA 1.076 55.798 54.840 -0.196 0.000 0.759 44 L CB -1.103 40.990 42.059 0.056 0.000 0.903 44 L HN 0.285 nan 8.230 nan 0.000 0.435 45 A N 0.542 123.282 122.820 -0.132 0.000 2.024 45 A HA -0.229 4.091 4.320 0.000 0.000 0.220 45 A C 2.101 179.591 177.584 -0.157 0.000 1.164 45 A CA 2.031 54.004 52.037 -0.107 0.000 0.643 45 A CB -0.379 18.596 19.000 -0.041 0.000 0.806 45 A HN 0.689 nan 8.150 nan 0.000 0.451 46 E N -0.702 119.364 120.200 -0.223 0.000 2.473 46 E HA 0.149 4.499 4.350 0.000 0.000 0.204 46 E C 1.709 178.026 176.600 -0.473 0.000 0.994 46 E CA 0.268 56.543 56.400 -0.208 0.000 0.945 46 E CB -0.501 29.177 29.700 -0.036 0.000 0.990 46 E HN 0.462 nan 8.360 nan 0.000 0.493 47 L N 2.597 123.354 121.223 -0.777 0.000 2.197 47 L HA -0.242 4.098 4.340 0.000 0.000 0.215 47 L C 2.533 178.732 176.870 -1.119 0.000 1.095 47 L CA 2.366 56.367 54.840 -1.398 0.000 0.764 47 L CB -0.774 40.707 42.059 -0.964 0.000 0.897 47 L HN 0.372 nan 8.230 nan 0.000 0.436 48 T N -3.256 110.944 114.554 -0.591 0.000 2.721 48 T HA -0.201 4.149 4.350 0.000 0.000 0.268 48 T C 1.758 176.279 174.700 -0.298 0.000 1.038 48 T CA 1.308 63.197 62.100 -0.352 0.000 1.145 48 T CB -1.343 67.393 68.868 -0.219 0.000 0.858 48 T HN 0.521 nan 8.240 nan 0.000 0.459 49 G N 0.112 108.729 108.800 -0.304 0.000 2.650 49 G HA2 0.273 4.233 3.960 0.000 0.000 0.214 49 G HA3 0.273 4.233 3.960 0.000 0.000 0.214 49 G C 0.992 175.915 174.900 0.037 0.000 1.136 49 G CA 0.520 45.569 45.100 -0.085 0.000 0.789 49 G HN 0.782 nan 8.290 nan 0.000 0.536 50 F N -2.064 117.872 119.950 -0.023 0.000 2.925 50 F HA 0.513 5.040 4.527 -0.000 0.000 0.359 50 F C 0.875 176.693 175.800 0.030 0.000 1.038 50 F CA -0.531 57.479 58.000 0.016 0.000 1.130 50 F CB 0.158 39.186 39.000 0.047 0.000 1.093 50 F HN 0.056 nan 8.300 nan 0.000 0.561 51 G N 0.527 109.143 108.800 -0.307 0.000 2.795 51 G HA2 0.602 4.562 3.960 0.000 0.000 0.267 51 G HA3 0.602 4.562 3.960 0.000 0.000 0.267 51 G C -1.265 173.599 174.900 -0.061 0.000 1.362 51 G CA -0.770 44.264 45.100 -0.111 0.000 1.048 51 G HN 0.042 nan 8.290 nan 0.000 0.547 52 T N -0.503 114.076 114.554 0.043 0.000 2.921 52 T HA 0.519 4.869 4.350 0.000 0.000 0.297 52 T C -1.059 173.721 174.700 0.133 0.000 1.013 52 T CA -0.252 61.888 62.100 0.067 0.000 0.990 52 T CB 1.921 70.822 68.868 0.055 0.000 1.023 52 T HN 0.348 nan 8.240 nan 0.000 0.447 53 V N 4.759 124.703 119.914 0.050 0.000 2.444 53 V HA 0.621 4.741 4.120 0.000 0.000 0.294 53 V C -0.553 175.570 176.094 0.049 0.000 1.022 53 V CA -0.588 61.735 62.300 0.037 0.000 0.850 53 V CB 1.189 32.994 31.823 -0.030 0.000 0.992 53 V HN 0.710 nan 8.190 nan 0.000 0.426 54 L N 3.133 124.403 121.223 0.078 0.000 2.250 54 L HA 0.794 5.134 4.340 0.000 0.000 0.252 54 L C -0.129 176.764 176.870 0.038 0.000 1.054 54 L CA -0.670 54.204 54.840 0.055 0.000 0.856 54 L CB 2.544 44.650 42.059 0.079 0.000 1.443 54 L HN 0.448 nan 8.230 nan 0.000 0.427 55 T N -0.302 114.267 114.554 0.024 0.000 2.841 55 T HA 0.711 5.061 4.350 0.000 0.000 0.283 55 T C -0.224 174.482 174.700 0.011 0.000 1.000 55 T CA -0.565 61.544 62.100 0.016 0.000 0.977 55 T CB 1.881 70.755 68.868 0.010 0.000 0.979 55 T HN 0.807 nan 8.240 nan 0.000 0.446 56 G N 0.932 109.737 108.800 0.009 0.000 2.818 56 G HA2 0.663 4.623 3.960 0.000 0.000 0.286 56 G HA3 0.663 4.623 3.960 0.000 0.000 0.286 56 G C -1.799 173.100 174.900 -0.001 0.000 1.364 56 G CA -0.691 44.404 45.100 -0.009 0.000 0.938 56 G HN 0.533 nan 8.290 nan 0.000 0.490 57 D N -0.408 119.983 120.400 -0.015 0.000 2.278 57 D HA 0.469 5.109 4.640 0.000 0.000 0.245 57 D C 0.707 177.027 176.300 0.032 0.000 1.052 57 D CA -0.199 53.810 54.000 0.015 0.000 0.834 57 D CB 1.581 42.396 40.800 0.025 0.000 1.194 57 D HN 0.643 nan 8.370 nan 0.000 0.481 58 C N 0.283 119.625 119.300 0.070 0.000 2.478 58 C HA 0.711 5.171 4.460 0.000 0.000 0.379 58 C C 0.531 175.605 174.990 0.140 0.000 1.470 58 C CA -0.672 58.418 59.018 0.120 0.000 2.066 58 C CB 0.324 28.136 27.740 0.119 0.000 2.001 58 C HN 0.327 nan 8.230 nan 0.000 0.550 59 V N 1.423 121.438 119.914 0.168 0.000 2.607 59 V HA 0.420 4.540 4.120 0.000 0.000 0.289 59 V C 0.173 176.210 176.094 -0.094 0.000 1.053 59 V CA -0.070 62.292 62.300 0.104 0.000 0.996 59 V CB 1.414 33.313 31.823 0.126 0.000 0.995 59 V HN 0.774 nan 8.190 nan 0.000 0.476 60 V N 7.188 126.945 119.914 -0.261 0.000 2.398 60 V HA 0.362 4.482 4.120 0.000 0.000 0.286 60 V C -2.174 173.461 176.094 -0.765 0.000 1.026 60 V CA -1.932 59.999 62.300 -0.615 0.000 0.868 60 V CB 1.840 33.109 31.823 -0.924 0.000 0.982 60 V HN 0.793 nan 8.190 nan 0.000 0.443 61 P HA 0.069 nan 4.420 nan 0.000 0.267 61 P C 0.162 176.927 177.300 -0.891 0.000 1.209 61 P CA -0.027 62.163 63.100 -1.517 0.000 0.763 61 P CB 0.539 30.567 31.700 -2.786 0.000 0.816 62 S N 3.610 118.949 115.700 -0.600 0.000 4.051 62 S HA 0.213 4.683 4.470 0.000 0.000 0.215 62 S C -0.094 174.482 174.600 -0.040 0.000 1.289 62 S CA -0.334 57.758 58.200 -0.181 0.000 0.907 62 S CB -1.396 61.765 63.200 -0.064 0.000 1.603 62 S HN 0.143 nan 8.310 nan 0.000 0.453 63 F N 0.596 120.533 119.950 -0.022 0.000 2.541 63 F HA 0.496 5.023 4.527 0.000 0.000 0.331 63 F C 1.850 177.777 175.800 0.213 0.000 1.057 63 F CA -1.923 56.115 58.000 0.064 0.000 0.975 63 F CB 0.669 39.670 39.000 0.002 0.000 1.246 63 F HN 0.189 nan 8.300 nan 0.000 0.484 64 T N 0.584 115.409 114.554 0.451 0.000 2.595 64 T HA -0.199 4.151 4.350 0.000 0.000 0.264 64 T C 1.751 176.593 174.700 0.236 0.000 1.058 64 T CA 2.131 64.439 62.100 0.347 0.000 1.166 64 T CB -0.389 68.660 68.868 0.302 0.000 0.863 64 T HN 0.527 nan 8.240 nan 0.000 0.415 65 N N 1.140 119.956 118.700 0.193 0.000 2.043 65 N HA -0.089 4.651 4.740 0.000 0.000 0.193 65 N C -1.037 174.552 175.510 0.131 0.000 1.037 65 N CA 1.156 54.290 53.050 0.139 0.000 0.851 65 N CB -0.755 37.801 38.487 0.115 0.000 1.027 65 N HN 0.336 nan 8.380 nan 0.000 0.422 66 P HA -0.143 nan 4.420 nan 0.000 0.216 66 P C 0.672 178.062 177.300 0.151 0.000 1.153 66 P CA 1.314 64.529 63.100 0.192 0.000 0.858 66 P CB -0.044 31.750 31.700 0.155 0.000 0.789 67 N N -0.621 118.174 118.700 0.160 0.000 2.039 67 N HA -0.131 4.609 4.740 0.000 0.000 0.193 67 N C 1.625 177.206 175.510 0.117 0.000 1.044 67 N CA 1.119 54.264 53.050 0.159 0.000 0.847 67 N CB -0.856 37.747 38.487 0.194 0.000 1.030 67 N HN 0.223 nan 8.380 nan 0.000 0.422 68 N N 1.115 119.879 118.700 0.106 0.000 2.149 68 N HA -0.112 4.628 4.740 0.000 0.000 0.188 68 N C 1.702 177.187 175.510 -0.042 0.000 1.019 68 N CA 0.612 53.719 53.050 0.094 0.000 0.857 68 N CB -0.058 38.507 38.487 0.130 0.000 0.997 68 N HN 0.174 nan 8.380 nan 0.000 0.426 69 L N 1.163 122.302 121.223 -0.139 0.000 2.093 69 L HA -0.048 4.292 4.340 0.000 0.000 0.208 69 L C 2.213 178.771 176.870 -0.520 0.000 1.085 69 L CA 1.245 55.845 54.840 -0.400 0.000 0.755 69 L CB -1.130 40.561 42.059 -0.614 0.000 0.904 69 L HN 0.082 nan 8.230 nan 0.000 0.435 70 S N -0.114 115.408 115.700 -0.295 0.000 2.402 70 S HA -0.064 4.406 4.470 0.000 0.000 0.229 70 S C 2.003 176.600 174.600 -0.004 0.000 1.021 70 S CA 0.765 58.878 58.200 -0.144 0.000 0.974 70 S CB -0.043 63.080 63.200 -0.128 0.000 0.800 70 S HN 0.330 nan 8.310 nan 0.000 0.484 71 I N 1.752 122.356 120.570 0.057 0.000 2.226 71 I HA -0.149 4.021 4.170 0.000 0.000 0.245 71 I C 2.429 178.518 176.117 -0.047 0.000 1.100 71 I CA 1.141 62.501 61.300 0.101 0.000 1.374 71 I CB -0.529 37.547 38.000 0.127 0.000 1.057 71 I HN 0.267 nan 8.210 nan 0.000 0.413 72 V N -1.681 118.115 119.914 -0.196 0.000 2.871 72 V HA -0.113 4.007 4.120 0.000 0.000 0.256 72 V C 2.189 178.166 176.094 -0.194 0.000 1.082 72 V CA 1.920 64.052 62.300 -0.280 0.000 1.105 72 V CB -1.243 30.344 31.823 -0.393 0.000 0.713 72 V HN 0.568 nan 8.190 nan 0.000 0.473 73 T N -3.378 111.096 114.554 -0.133 0.000 3.037 73 T HA 0.383 4.733 4.350 0.000 0.000 0.252 73 T C 1.779 176.496 174.700 0.027 0.000 1.073 73 T CA 0.842 62.904 62.100 -0.062 0.000 1.091 73 T CB 0.161 69.006 68.868 -0.038 0.000 0.935 73 T HN 1.589 nan 8.240 nan 0.000 0.488 74 G N 1.376 110.221 108.800 0.075 0.000 2.160 74 G HA2 0.107 4.067 3.960 0.000 0.000 0.251 74 G HA3 0.107 4.067 3.960 0.000 0.000 0.251 74 G C 0.137 175.202 174.900 0.276 0.000 1.008 74 G CA 0.032 45.291 45.100 0.265 0.000 0.724 74 G HN 1.267 nan 8.290 nan 0.000 0.514 75 A N -0.645 122.161 122.820 -0.023 0.000 2.527 75 A HA 1.010 5.330 4.320 0.000 0.000 0.293 75 A C -2.735 174.497 177.584 -0.587 0.000 1.117 75 A CA -1.368 50.546 52.037 -0.205 0.000 0.723 75 A CB 2.259 21.252 19.000 -0.012 0.000 1.313 75 A HN 0.104 nan 8.150 nan 0.000 0.411 76 P HA 0.356 nan 4.420 nan 0.000 0.278 76 P C -2.250 174.686 177.300 -0.606 0.000 1.266 76 P CA -1.541 61.219 63.100 -0.566 0.000 0.807 76 P CB 0.166 31.690 31.700 -0.293 0.000 1.094 77 P HA -0.136 nan 4.420 nan 0.000 0.222 77 P C 1.485 178.478 177.300 -0.512 0.000 1.147 77 P CA 1.537 64.041 63.100 -0.993 0.000 0.790 77 P CB -0.518 30.922 31.700 -0.434 0.000 0.780 78 S N -1.786 113.731 115.700 -0.305 0.000 2.447 78 S HA -0.070 4.400 4.470 0.000 0.000 0.233 78 S C 1.789 176.293 174.600 -0.161 0.000 1.006 78 S CA 1.057 59.153 58.200 -0.173 0.000 0.957 78 S CB -1.379 61.764 63.200 -0.095 0.000 0.773 78 S HN 0.006 nan 8.310 nan 0.000 0.507 79 V N 2.223 122.012 119.914 -0.208 0.000 2.581 79 V HA 0.035 4.155 4.120 0.000 0.000 0.240 79 V C 2.429 178.477 176.094 -0.076 0.000 1.054 79 V CA 1.441 63.673 62.300 -0.113 0.000 1.076 79 V CB -0.658 31.122 31.823 -0.073 0.000 0.748 79 V HN 0.816 nan 8.190 nan 0.000 0.474 80 H N 0.030 119.062 119.070 -0.063 0.000 2.482 80 H HA 0.322 4.878 4.556 0.000 0.000 0.286 80 H C 1.667 176.974 175.328 -0.034 0.000 1.017 80 H CA 1.037 57.057 56.048 -0.047 0.000 1.322 80 H CB -0.260 29.467 29.762 -0.058 0.000 1.426 80 H HN 0.377 nan 8.280 nan 0.000 0.546 81 G N 0.491 109.202 108.800 -0.148 0.000 2.199 81 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 81 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 81 G C -0.146 174.754 174.900 0.001 0.000 0.982 81 G CA 0.225 45.282 45.100 -0.072 0.000 0.632 81 G HN 0.320 nan 8.290 nan 0.000 0.529 82 I N 2.152 122.839 120.570 0.195 0.000 2.281 82 I HA 0.363 4.533 4.170 0.000 0.000 0.293 82 I C 1.601 177.801 176.117 0.139 0.000 1.085 82 I CA -1.182 60.229 61.300 0.186 0.000 1.257 82 I CB 0.076 38.207 38.000 0.218 0.000 1.430 82 I HN 0.486 nan 8.210 nan 0.000 0.489 83 C N 2.835 122.162 119.300 0.045 0.000 3.336 83 C HA 0.805 5.265 4.460 0.000 0.000 0.291 83 C C 0.774 175.821 174.990 0.095 0.000 1.363 83 C CA -0.015 59.021 59.018 0.030 0.000 1.737 83 C CB -0.422 27.301 27.740 -0.028 0.000 2.274 83 C HN 0.761 nan 8.230 nan 0.000 0.663 84 G N 0.283 109.158 108.800 0.125 0.000 2.427 84 G HA2 0.226 4.186 3.960 0.000 0.000 0.306 84 G HA3 0.226 4.186 3.960 0.000 0.000 0.306 84 G C -0.471 174.499 174.900 0.117 0.000 1.280 84 G CA -0.278 44.916 45.100 0.157 0.000 0.837 84 G HN 0.006 nan 8.290 nan 0.000 0.482 85 N N -0.871 117.901 118.700 0.120 0.000 2.424 85 N HA 0.234 4.974 4.740 0.000 0.000 0.178 85 N C -0.096 175.641 175.510 0.380 0.000 1.060 85 N CA 1.001 54.184 53.050 0.222 0.000 0.901 85 N CB 0.325 38.961 38.487 0.248 0.000 0.979 85 N HN 0.472 nan 8.380 nan 0.000 0.451 86 F N -1.039 118.967 119.950 0.093 0.000 2.807 86 F HA 0.468 4.995 4.527 0.000 0.000 0.316 86 F C -1.726 174.253 175.800 0.297 0.000 1.162 86 F CA -1.634 56.441 58.000 0.124 0.000 0.910 86 F CB 0.711 39.728 39.000 0.029 0.000 1.314 86 F HN -0.208 nan 8.300 nan 0.000 0.454 87 F N 0.510 120.521 119.950 0.102 0.000 2.662 87 F HA 0.793 5.320 4.527 0.000 0.000 0.312 87 F C -2.191 173.727 175.800 0.196 0.000 1.113 87 F CA -1.671 56.384 58.000 0.092 0.000 0.951 87 F CB 1.968 41.022 39.000 0.089 0.000 1.344 87 F HN 0.695 nan 8.300 nan 0.000 0.462 88 F N 2.772 122.689 119.950 -0.054 0.000 2.388 88 F HA 0.395 4.922 4.527 0.000 0.000 0.358 88 F C -0.573 175.046 175.800 -0.302 0.000 1.122 88 F CA -0.534 57.257 58.000 -0.348 0.000 1.056 88 F CB 0.704 39.339 39.000 -0.608 0.000 1.155 88 F HN 0.620 nan 8.300 nan 0.000 0.461 89 D N 5.693 125.499 120.400 -0.989 0.000 2.316 89 D HA 0.245 4.885 4.640 0.000 0.000 0.245 89 D C 0.186 175.888 176.300 -0.998 0.000 1.171 89 D CA 0.384 53.962 54.000 -0.703 0.000 0.856 89 D CB 1.401 41.908 40.800 -0.489 0.000 1.090 89 D HN 0.885 nan 8.370 nan 0.000 0.476 93 Q N 1.541 121.171 119.800 -0.283 0.000 2.369 93 Q HA -0.172 4.168 4.340 0.000 0.000 0.365 93 Q C -0.559 175.334 176.000 -0.179 0.000 1.305 93 Q CA 1.190 56.821 55.803 -0.287 0.000 1.129 93 Q CB -0.968 27.785 28.738 0.024 0.000 1.338 93 Q HN 0.794 nan 8.270 nan 0.000 0.370 94 E N 0.057 120.010 120.200 -0.411 0.000 2.367 94 E HA 0.303 4.653 4.350 0.000 0.000 0.273 94 E C -0.959 175.495 176.600 -0.242 0.000 0.903 94 E CA -0.663 55.613 56.400 -0.207 0.000 0.764 94 E CB 1.467 31.043 29.700 -0.206 0.000 1.252 94 E HN 0.177 nan 8.360 nan 0.000 0.446 95 E N 1.255 121.423 120.200 -0.052 0.000 2.130 95 E HA 0.259 4.609 4.350 0.000 0.000 0.284 95 E C -0.941 175.580 176.600 -0.132 0.000 1.018 95 E CA -0.378 56.019 56.400 -0.004 0.000 0.817 95 E CB 1.560 31.317 29.700 0.094 0.000 1.078 95 E HN 0.053 nan 8.360 nan 0.000 0.396 96 V N 5.390 125.121 119.914 -0.306 0.000 2.407 96 V HA 0.197 4.317 4.120 0.000 0.000 0.278 96 V C 0.156 176.183 176.094 -0.111 0.000 1.037 96 V CA -0.646 61.456 62.300 -0.330 0.000 0.900 96 V CB 0.847 32.215 31.823 -0.759 0.000 0.983 96 V HN 0.567 nan 8.190 nan 0.000 0.459 97 L N 5.848 127.007 121.223 -0.106 0.000 2.305 97 L HA 0.460 4.800 4.340 0.000 0.000 0.281 97 L C 0.269 176.941 176.870 -0.330 0.000 1.085 97 L CA -0.181 54.621 54.840 -0.063 0.000 0.813 97 L CB 1.285 43.321 42.059 -0.039 0.000 1.157 97 L HN 0.635 nan 8.230 nan 0.000 0.436 98 M N 3.809 123.270 119.600 -0.231 0.000 3.568 98 M HA 0.089 4.569 4.480 0.000 0.000 0.213 98 M C 0.224 176.512 176.300 -0.021 0.000 1.256 98 M CA -0.212 54.862 55.300 -0.377 0.000 1.418 98 M CB -0.463 32.050 32.600 -0.146 0.000 1.102 98 M HN 0.531 nan 8.290 nan 0.000 0.599 99 N N -1.442 117.288 118.700 0.050 0.000 2.238 99 N HA 0.121 4.861 4.740 0.000 0.000 0.222 99 N C -0.831 174.779 175.510 0.166 0.000 1.133 99 N CA -0.242 52.872 53.050 0.106 0.000 0.854 99 N CB 0.411 38.941 38.487 0.072 0.000 1.041 99 N HN 0.158 nan 8.380 nan 0.000 0.510 100 D N -0.768 119.817 120.400 0.307 0.000 2.646 100 D HA 0.543 5.183 4.640 0.000 0.000 0.245 100 D C 0.579 176.962 176.300 0.139 0.000 1.099 100 D CA -0.683 53.452 54.000 0.225 0.000 0.849 100 D CB 2.009 42.946 40.800 0.229 0.000 1.448 100 D HN 0.061 nan 8.370 nan 0.000 0.489 101 A N 3.927 126.712 122.820 -0.058 0.000 2.084 101 A HA -0.213 4.107 4.320 0.000 0.000 0.221 101 A C 1.846 179.215 177.584 -0.358 0.000 1.161 101 A CA 1.984 53.836 52.037 -0.307 0.000 0.653 101 A CB -0.570 18.078 19.000 -0.585 0.000 0.802 101 A HN 0.661 nan 8.150 nan 0.000 0.457 102 K N -1.190 119.046 120.400 -0.272 0.000 2.218 102 K HA -0.205 4.115 4.320 0.000 0.000 0.205 102 K C 1.079 177.425 176.600 -0.424 0.000 1.046 102 K CA 1.937 58.002 56.287 -0.370 0.000 0.933 102 K CB -0.412 31.801 32.500 -0.478 0.000 0.728 102 K HN 0.584 nan 8.250 nan 0.000 0.454 103 Y N 0.685 120.965 120.300 -0.034 0.000 2.466 103 Y HA 0.217 4.767 4.550 0.000 0.000 0.272 103 Y C 0.474 176.363 175.900 -0.018 0.000 1.169 103 Y CA -0.464 57.639 58.100 0.005 0.000 1.285 103 Y CB 0.218 38.714 38.460 0.059 0.000 1.078 103 Y HN -0.078 nan 8.280 nan 0.000 0.523 104 L N 1.630 122.870 121.223 0.027 0.000 2.455 104 L HA 0.100 4.440 4.340 0.000 0.000 0.272 104 L C 0.972 177.863 176.870 0.035 0.000 1.174 104 L CA 0.453 55.304 54.840 0.020 0.000 0.869 104 L CB 0.786 42.801 42.059 -0.075 0.000 1.130 104 L HN 0.236 nan 8.230 nan 0.000 0.474 105 R N 2.796 123.334 120.500 0.064 0.000 2.509 105 R HA 0.428 4.768 4.340 0.000 0.000 0.300 105 R C -0.443 175.891 176.300 0.056 0.000 0.985 105 R CA -0.132 55.996 56.100 0.047 0.000 1.092 105 R CB 0.862 31.177 30.300 0.026 0.000 1.237 105 R HN 0.639 nan 8.270 nan 0.000 0.546 106 A N 1.668 124.535 122.820 0.078 0.000 2.612 106 A HA 0.581 4.901 4.320 0.000 0.000 0.293 106 A C -2.814 174.816 177.584 0.077 0.000 1.075 106 A CA -1.397 50.683 52.037 0.072 0.000 0.680 106 A CB 1.564 20.610 19.000 0.077 0.000 1.279 106 A HN -0.126 nan 8.150 nan 0.000 0.411 107 P HA 0.425 nan 4.420 nan 0.000 0.281 107 P C 0.040 177.340 177.300 0.000 0.000 1.249 107 P CA 0.051 63.169 63.100 0.031 0.000 0.810 107 P CB 0.934 32.636 31.700 0.004 0.000 1.008 108 T N -1.375 113.163 114.554 -0.027 0.000 2.904 108 T HA 0.331 4.681 4.350 0.000 0.000 0.290 108 T C 1.488 176.112 174.700 -0.127 0.000 1.018 108 T CA -0.666 61.383 62.100 -0.085 0.000 1.075 108 T CB 0.223 69.030 68.868 -0.102 0.000 0.986 108 T HN 0.229 nan 8.240 nan 0.000 0.523 109 I N 0.906 121.360 120.570 -0.195 0.000 2.614 109 I HA -0.077 4.093 4.170 0.000 0.000 0.258 109 I C 1.676 177.595 176.117 -0.331 0.000 1.189 109 I CA 0.477 61.608 61.300 -0.282 0.000 1.462 109 I CB -0.447 37.269 38.000 -0.473 0.000 1.092 109 I HN 0.470 nan 8.210 nan 0.000 0.442 110 L N 0.873 121.915 121.223 -0.301 0.000 2.044 110 L HA -0.081 4.260 4.340 0.000 0.000 0.205 110 L C 2.803 179.569 176.870 -0.173 0.000 1.075 110 L CA 1.981 56.655 54.840 -0.277 0.000 0.747 110 L CB -1.575 40.376 42.059 -0.179 0.000 0.903 110 L HN 0.200 nan 8.230 nan 0.000 0.435 111 A N -0.545 122.196 122.820 -0.131 0.000 1.883 111 A HA -0.204 4.116 4.320 0.000 0.000 0.217 111 A C 2.181 179.708 177.584 -0.095 0.000 1.186 111 A CA 1.628 53.605 52.037 -0.100 0.000 0.624 111 A CB -0.445 18.495 19.000 -0.099 0.000 0.822 111 A HN 0.446 nan 8.150 nan 0.000 0.444 112 E N -0.258 119.880 120.200 -0.103 0.000 2.110 112 E HA -0.195 4.155 4.350 0.000 0.000 0.193 112 E C 2.089 178.638 176.600 -0.085 0.000 0.988 112 E CA 1.416 57.767 56.400 -0.082 0.000 0.804 112 E CB -0.489 29.170 29.700 -0.069 0.000 0.745 112 E HN 0.749 nan 8.360 nan 0.000 0.458 113 M N 0.343 119.863 119.600 -0.133 0.000 2.159 113 M HA -0.102 4.378 4.480 0.000 0.000 0.263 113 M C 2.391 178.652 176.300 -0.064 0.000 1.063 113 M CA 1.491 56.721 55.300 -0.118 0.000 1.110 113 M CB -0.343 32.132 32.600 -0.208 0.000 1.374 113 M HN 0.038 nan 8.290 nan 0.000 0.411 114 A N 0.126 122.909 122.820 -0.062 0.000 2.015 114 A HA -0.120 4.200 4.320 0.000 0.000 0.219 114 A C 2.107 179.675 177.584 -0.026 0.000 1.163 114 A CA 1.383 53.401 52.037 -0.031 0.000 0.646 114 A CB -0.417 18.567 19.000 -0.026 0.000 0.806 114 A HN 0.401 nan 8.150 nan 0.000 0.448 115 K N -0.474 119.904 120.400 -0.036 0.000 2.155 115 K HA 0.071 4.391 4.320 0.000 0.000 0.203 115 K C 1.769 178.358 176.600 -0.018 0.000 1.052 115 K CA 0.845 57.114 56.287 -0.028 0.000 0.948 115 K CB -0.139 32.341 32.500 -0.034 0.000 0.728 115 K HN 0.406 nan 8.250 nan 0.000 0.448 116 A N 0.003 122.811 122.820 -0.019 0.000 2.259 116 A HA 0.180 4.500 4.320 0.000 0.000 0.208 116 A C 1.214 178.797 177.584 -0.002 0.000 1.201 116 A CA 0.877 52.908 52.037 -0.009 0.000 0.824 116 A CB -0.329 18.666 19.000 -0.008 0.000 0.838 116 A HN 0.432 nan 8.150 nan 0.000 0.485 117 G N -1.615 107.183 108.800 -0.003 0.000 2.176 117 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 117 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 117 G C 0.163 175.070 174.900 0.011 0.000 0.986 117 G CA 0.200 45.303 45.100 0.004 0.000 0.643 117 G HN 0.573 nan 8.290 nan 0.000 0.522 118 Q N -0.515 119.292 119.800 0.012 0.000 2.368 118 Q HA 0.537 4.877 4.340 0.000 0.000 0.237 118 Q C -0.057 175.965 176.000 0.036 0.000 0.987 118 Q CA -0.581 55.239 55.803 0.028 0.000 0.896 118 Q CB 1.441 30.200 28.738 0.034 0.000 1.241 118 Q HN 0.387 nan 8.270 nan 0.000 0.485 119 L N 2.648 123.903 121.223 0.054 0.000 2.268 119 L HA 0.304 4.644 4.340 0.000 0.000 0.289 119 L C -1.287 175.638 176.870 0.091 0.000 1.064 119 L CA -0.083 54.793 54.840 0.060 0.000 0.824 119 L CB 0.836 42.927 42.059 0.054 0.000 1.202 119 L HN 0.267 nan 8.230 nan 0.000 0.433 120 V N 5.224 125.192 119.914 0.091 0.000 2.417 120 V HA 0.852 4.972 4.120 0.000 0.000 0.291 120 V C 0.208 176.376 176.094 0.123 0.000 1.024 120 V CA -0.327 62.053 62.300 0.133 0.000 0.861 120 V CB 1.239 33.118 31.823 0.093 0.000 0.985 120 V HN 0.959 nan 8.190 nan 0.000 0.436 121 A N 4.637 127.541 122.820 0.141 0.000 2.355 121 A HA 0.889 5.209 4.320 0.000 0.000 0.317 121 A C -1.053 176.588 177.584 0.095 0.000 1.094 121 A CA -0.571 51.528 52.037 0.104 0.000 0.764 121 A CB 1.813 20.862 19.000 0.081 0.000 1.230 121 A HN 0.636 nan 8.150 nan 0.000 0.448 122 V N 2.829 122.770 119.914 0.046 0.000 2.531 122 V HA 0.560 4.680 4.120 0.000 0.000 0.301 122 V C -0.836 175.141 176.094 -0.196 0.000 1.034 122 V CA -0.360 61.956 62.300 0.027 0.000 0.865 122 V CB 1.791 33.667 31.823 0.089 0.000 0.995 122 V HN 0.714 nan 8.190 nan 0.000 0.424 123 V N 4.172 123.928 119.914 -0.262 0.000 2.524 123 V HA 0.603 4.723 4.120 0.000 0.000 0.297 123 V C 0.024 175.920 176.094 -0.331 0.000 1.035 123 V CA -0.481 61.529 62.300 -0.485 0.000 0.867 123 V CB 2.173 33.651 31.823 -0.575 0.000 1.004 123 V HN 0.973 nan 8.190 nan 0.000 0.426 124 T N 1.492 115.882 114.554 -0.273 0.000 2.940 124 T HA 0.774 5.124 4.350 0.000 0.000 0.288 124 T C 1.015 175.615 174.700 -0.167 0.000 1.033 124 T CA 0.098 62.090 62.100 -0.181 0.000 1.033 124 T CB 2.287 71.105 68.868 -0.084 0.000 1.079 124 T HN 0.687 nan 8.240 nan 0.000 0.496 125 A N 1.625 124.358 122.820 -0.144 0.000 1.854 125 A HA 0.197 4.517 4.320 0.000 0.000 0.214 125 A C 1.060 178.573 177.584 -0.119 0.000 1.192 125 A CA 0.792 52.751 52.037 -0.131 0.000 0.611 125 A CB -0.482 18.453 19.000 -0.108 0.000 0.832 125 A HN 0.799 nan 8.150 nan 0.000 0.442 126 K N -0.423 119.927 120.400 -0.084 0.000 2.110 126 K HA 0.277 4.597 4.320 0.000 0.000 0.263 126 K C -0.158 176.417 176.600 -0.041 0.000 0.975 126 K CA -0.017 56.230 56.287 -0.067 0.000 0.895 126 K CB 1.442 33.917 32.500 -0.042 0.000 1.060 126 K HN 0.257 nan 8.250 nan 0.000 0.448 127 D N 1.509 121.890 120.400 -0.033 0.000 2.183 127 D HA -0.085 4.555 4.640 0.000 0.000 0.203 127 D C 1.360 177.672 176.300 0.020 0.000 0.969 127 D CA 1.328 55.326 54.000 -0.003 0.000 0.842 127 D CB 0.400 41.199 40.800 -0.001 0.000 0.957 127 D HN 0.366 nan 8.370 nan 0.000 0.484 128 K N -0.396 120.014 120.400 0.018 0.000 2.063 128 K HA -0.129 4.191 4.320 0.000 0.000 0.208 128 K C 1.864 178.489 176.600 0.041 0.000 1.048 128 K CA 0.713 57.020 56.287 0.033 0.000 0.928 128 K CB -0.158 32.362 32.500 0.032 0.000 0.713 128 K HN 0.105 nan 8.250 nan 0.000 0.442 129 L N 1.010 122.255 121.223 0.037 0.000 2.027 129 L HA -0.131 4.209 4.340 0.000 0.000 0.206 129 L C 2.219 179.117 176.870 0.048 0.000 1.074 129 L CA 1.580 56.448 54.840 0.046 0.000 0.745 129 L CB -0.511 41.577 42.059 0.048 0.000 0.898 129 L HN 0.101 nan 8.230 nan 0.000 0.433 130 R N 0.236 120.760 120.500 0.039 0.000 2.133 130 R HA -0.290 4.050 4.340 0.000 0.000 0.245 130 R C 2.169 178.507 176.300 0.063 0.000 1.137 130 R CA 2.251 58.378 56.100 0.045 0.000 0.947 130 R CB -1.314 29.012 30.300 0.044 0.000 0.865 130 R HN 0.628 nan 8.270 nan 0.000 0.437 131 N N 0.222 118.960 118.700 0.063 0.000 2.223 131 N HA -0.163 4.577 4.740 0.000 0.000 0.185 131 N C 1.882 177.429 175.510 0.061 0.000 1.016 131 N CA 1.043 54.133 53.050 0.067 0.000 0.863 131 N CB 0.069 38.593 38.487 0.062 0.000 0.983 131 N HN 0.165 nan 8.380 nan 0.000 0.429 132 L N 0.566 121.820 121.223 0.051 0.000 2.127 132 L HA 0.039 4.379 4.340 0.000 0.000 0.203 132 L C 2.273 179.165 176.870 0.038 0.000 1.080 132 L CA 0.438 55.298 54.840 0.034 0.000 0.768 132 L CB -0.182 41.896 42.059 0.032 0.000 0.924 132 L HN 0.110 nan 8.230 nan 0.000 0.444 133 L N -0.856 120.391 121.223 0.040 0.000 2.201 133 L HA -0.055 4.285 4.340 0.000 0.000 0.212 133 L C 2.027 178.922 176.870 0.041 0.000 1.105 133 L CA 1.044 55.899 54.840 0.025 0.000 0.775 133 L CB -0.812 41.274 42.059 0.046 0.000 0.913 133 L HN 0.358 nan 8.230 nan 0.000 0.440 134 G N -2.265 106.576 108.800 0.069 0.000 3.262 134 G HA2 -0.108 3.852 3.960 0.000 0.000 0.228 134 G HA3 -0.108 3.852 3.960 0.000 0.000 0.228 134 G C 0.130 175.085 174.900 0.092 0.000 1.197 134 G CA -0.322 44.819 45.100 0.069 0.000 0.819 134 G HN 0.239 nan 8.290 nan 0.000 0.531 135 H N 0.847 119.912 119.070 -0.009 0.000 3.046 135 H HA 0.130 4.686 4.556 0.000 0.000 0.303 135 H C 1.130 176.446 175.328 -0.020 0.000 1.002 135 H CA 0.455 56.496 56.048 -0.012 0.000 1.460 135 H CB 0.101 29.855 29.762 -0.012 0.000 1.493 135 H HN 0.446 nan 8.280 nan 0.000 0.559 136 Q N 1.027 120.612 119.800 -0.358 0.000 2.468 136 Q HA -0.262 4.078 4.340 0.000 0.000 0.256 136 Q C -0.596 175.317 176.000 -0.144 0.000 0.984 136 Q CA 0.692 56.313 55.803 -0.303 0.000 1.110 136 Q CB -1.541 26.958 28.738 -0.399 0.000 1.527 136 Q HN 0.471 nan 8.270 nan 0.000 0.535 137 L N 0.660 121.834 121.223 -0.080 0.000 2.264 137 L HA 0.354 4.694 4.340 0.000 0.000 0.289 137 L C -0.359 176.497 176.870 -0.023 0.000 1.044 137 L CA 0.056 54.870 54.840 -0.043 0.000 0.807 137 L CB 1.077 43.126 42.059 -0.016 0.000 1.192 137 L HN -0.051 nan 8.230 nan 0.000 0.425 138 K N 4.741 125.128 120.400 -0.022 0.000 2.268 138 K HA 0.714 5.034 4.320 0.000 0.000 0.276 138 K C -0.098 176.509 176.600 0.013 0.000 1.080 138 K CA 0.161 56.443 56.287 -0.008 0.000 0.910 138 K CB 0.883 33.374 32.500 -0.015 0.000 1.163 138 K HN 0.957 nan 8.250 nan 0.000 0.465 139 G N 2.419 111.237 108.800 0.030 0.000 2.398 139 G HA2 0.068 4.028 3.960 0.000 0.000 0.251 139 G HA3 0.068 4.028 3.960 0.000 0.000 0.251 139 G C -1.350 173.602 174.900 0.088 0.000 1.277 139 G CA -1.048 44.084 45.100 0.054 0.000 0.927 139 G HN 0.374 nan 8.290 nan 0.000 0.477 140 I N 0.365 121.008 120.570 0.121 0.000 2.395 140 I HA 0.543 4.713 4.170 0.000 0.000 0.289 140 I C -0.032 176.204 176.117 0.199 0.000 1.023 140 I CA -0.334 61.084 61.300 0.198 0.000 1.350 140 I CB 1.341 39.481 38.000 0.232 0.000 1.409 140 I HN 0.546 nan 8.210 nan 0.000 0.507 141 C N 8.256 127.737 119.300 0.302 0.000 3.029 141 C HA 0.605 5.065 4.460 0.000 0.000 0.396 141 C C -0.964 174.252 174.990 0.378 0.000 1.072 141 C CA -0.611 58.529 59.018 0.203 0.000 1.269 141 C CB -0.300 27.522 27.740 0.137 0.000 1.684 141 C HN 0.745 nan 8.230 nan 0.000 0.510 142 F N 3.292 123.323 119.950 0.135 0.000 2.713 142 F HA 0.857 5.384 4.527 -0.000 0.000 0.311 142 F C -0.418 175.396 175.800 0.024 0.000 1.141 142 F CA -0.470 57.589 58.000 0.098 0.000 0.939 142 F CB 0.806 39.796 39.000 -0.017 0.000 1.325 142 F HN 0.477 nan 8.300 nan 0.000 0.453 143 S N 0.517 116.268 115.700 0.085 0.000 2.638 143 S HA 0.756 5.226 4.470 0.000 0.000 0.298 143 S C 0.529 175.140 174.600 0.020 0.000 1.111 143 S CA -0.265 57.912 58.200 -0.038 0.000 1.027 143 S CB 1.516 64.689 63.200 -0.045 0.000 1.064 143 S HN 1.339 nan 8.310 nan 0.000 0.525 144 A N 0.486 123.247 122.820 -0.098 0.000 1.968 144 A HA 0.006 4.326 4.320 0.000 0.000 0.217 144 A C 2.007 179.332 177.584 -0.431 0.000 1.169 144 A CA 1.293 53.142 52.037 -0.314 0.000 0.638 144 A CB -1.010 17.835 19.000 -0.257 0.000 0.812 144 A HN 0.995 nan 8.150 nan 0.000 0.446 145 E N 0.199 120.247 120.200 -0.253 0.000 2.070 145 E HA -0.201 4.149 4.350 0.000 0.000 0.197 145 E C 0.562 177.042 176.600 -0.199 0.000 1.004 145 E CA 1.253 57.520 56.400 -0.222 0.000 0.805 145 E CB 0.005 29.613 29.700 -0.155 0.000 0.744 145 E HN 0.363 nan 8.360 nan 0.000 0.451 146 K N -0.424 119.888 120.400 -0.146 0.000 2.576 146 K HA 0.227 4.547 4.320 0.000 0.000 0.209 146 K C 0.718 177.229 176.600 -0.148 0.000 1.049 146 K CA 0.325 56.539 56.287 -0.122 0.000 1.140 146 K CB 1.190 33.650 32.500 -0.067 0.000 0.871 146 K HN 0.066 nan 8.250 nan 0.000 0.479 147 A N 0.869 123.570 122.820 -0.199 0.000 2.272 147 A HA -0.176 4.144 4.320 0.000 0.000 0.213 147 A C 1.618 179.111 177.584 -0.151 0.000 1.183 147 A CA 1.352 53.289 52.037 -0.167 0.000 0.719 147 A CB -0.280 18.543 19.000 -0.295 0.000 0.771 147 A HN 0.169 nan 8.150 nan 0.000 0.484 148 D N 0.030 120.342 120.400 -0.146 0.000 2.106 148 D HA -0.080 4.560 4.640 0.000 0.000 0.203 148 D C 1.620 177.860 176.300 -0.099 0.000 0.977 148 D CA 1.110 55.048 54.000 -0.103 0.000 0.844 148 D CB -0.102 40.643 40.800 -0.092 0.000 1.002 148 D HN 0.541 nan 8.370 nan 0.000 0.461 149 Q N 0.872 120.606 119.800 -0.111 0.000 2.247 149 Q HA 0.113 4.453 4.340 0.000 0.000 0.234 149 Q C 0.041 175.954 176.000 -0.145 0.000 0.899 149 Q CA -0.099 55.655 55.803 -0.082 0.000 0.951 149 Q CB 0.123 28.842 28.738 -0.031 0.000 1.057 149 Q HN 0.189 nan 8.270 nan 0.000 0.444 150 V N 0.325 120.088 119.914 -0.253 0.000 2.555 150 V HA 0.375 4.495 4.120 0.000 0.000 0.286 150 V C -0.311 175.784 176.094 0.002 0.000 1.044 150 V CA -0.862 61.233 62.300 -0.340 0.000 1.026 150 V CB 0.464 32.004 31.823 -0.472 0.000 0.981 150 V HN 0.379 nan 8.190 nan 0.000 0.480 151 N N 3.080 121.973 118.700 0.323 0.000 2.229 151 N HA 0.489 5.229 4.740 0.000 0.000 0.298 151 N C -0.004 175.592 175.510 0.144 0.000 1.114 151 N CA -0.997 52.157 53.050 0.175 0.000 0.776 151 N CB 2.004 40.565 38.487 0.123 0.000 1.501 151 N HN 0.428 nan 8.380 nan 0.000 0.474 152 L N 0.348 121.607 121.223 0.059 0.000 2.131 152 L HA -0.133 4.207 4.340 0.000 0.000 0.210 152 L C 1.606 178.488 176.870 0.019 0.000 1.092 152 L CA 1.598 56.461 54.840 0.038 0.000 0.759 152 L CB -0.255 41.816 42.059 0.020 0.000 0.903 152 L HN 0.673 nan 8.230 nan 0.000 0.435 153 E N -0.234 119.969 120.200 0.005 0.000 2.017 153 E HA -0.235 4.115 4.350 0.000 0.000 0.193 153 E C 2.111 178.670 176.600 -0.069 0.000 0.997 153 E CA 1.514 57.900 56.400 -0.022 0.000 0.804 153 E CB -0.092 29.596 29.700 -0.020 0.000 0.757 153 E HN 0.419 nan 8.360 nan 0.000 0.448 154 E N -0.853 119.259 120.200 -0.148 0.000 2.016 154 E HA -0.109 4.241 4.350 0.000 0.000 0.190 154 E C 1.926 178.267 176.600 -0.431 0.000 0.985 154 E CA 1.113 57.295 56.400 -0.362 0.000 0.802 154 E CB -0.033 29.286 29.700 -0.635 0.000 0.762 154 E HN 0.405 nan 8.360 nan 0.000 0.448 155 H N -1.720 117.386 119.070 0.059 0.000 2.525 155 H HA 0.254 4.810 4.556 0.000 0.000 0.275 155 H C 1.225 176.617 175.328 0.107 0.000 0.984 155 H CA 0.638 56.751 56.048 0.107 0.000 1.264 155 H CB 0.703 30.525 29.762 0.101 0.000 1.432 155 H HN 0.365 nan 8.280 nan 0.000 0.549 156 G N 0.142 109.016 108.800 0.124 0.000 2.159 156 G HA2 -0.252 3.708 3.960 0.000 0.000 0.256 156 G HA3 -0.252 3.708 3.960 0.000 0.000 0.256 156 G C 0.027 174.975 174.900 0.081 0.000 0.977 156 G CA 0.436 45.593 45.100 0.095 0.000 0.652 156 G HN 0.426 nan 8.290 nan 0.000 0.531 157 V N -0.253 119.694 119.914 0.055 0.000 3.202 157 V HA 0.885 5.005 4.120 0.000 0.000 0.306 157 V C -0.983 175.067 176.094 -0.072 0.000 1.283 157 V CA 0.152 62.429 62.300 -0.038 0.000 1.065 157 V CB 2.221 33.950 31.823 -0.157 0.000 1.079 157 V HN 1.093 nan 8.190 nan 0.000 0.448 158 E N 1.227 121.367 120.200 -0.101 0.000 2.388 158 E HA 0.472 4.822 4.350 0.000 0.000 0.281 158 E C -0.499 176.048 176.600 -0.088 0.000 1.046 158 E CA -0.565 55.782 56.400 -0.089 0.000 0.825 158 E CB 1.282 30.959 29.700 -0.038 0.000 1.243 158 E HN 0.540 nan 8.360 nan 0.000 0.438 159 N N 0.092 118.744 118.700 -0.079 0.000 2.741 159 N HA -0.213 4.527 4.740 0.000 0.000 0.250 159 N C 0.213 175.684 175.510 -0.064 0.000 1.115 159 N CA 0.866 53.883 53.050 -0.056 0.000 0.724 159 N CB -0.994 37.471 38.487 -0.036 0.000 1.090 159 N HN 0.667 nan 8.380 nan 0.000 0.558 160 I N 0.152 120.655 120.570 -0.111 0.000 2.226 160 I HA -0.134 4.036 4.170 0.000 0.000 0.245 160 I C 1.927 178.043 176.117 -0.000 0.000 1.100 160 I CA 1.375 62.613 61.300 -0.103 0.000 1.374 160 I CB -0.140 37.712 38.000 -0.247 0.000 1.057 160 I HN 0.400 nan 8.210 nan 0.000 0.413 161 L N 0.142 121.398 121.223 0.055 0.000 2.043 161 L HA -0.279 4.061 4.340 0.000 0.000 0.212 161 L C 2.570 179.474 176.870 0.056 0.000 1.075 161 L CA 1.675 56.592 54.840 0.129 0.000 0.752 161 L CB -0.794 41.315 42.059 0.084 0.000 0.891 161 L HN 0.367 nan 8.230 nan 0.000 0.432 162 A N -0.440 122.389 122.820 0.015 0.000 1.968 162 A HA -0.160 4.160 4.320 0.000 0.000 0.217 162 A C 2.311 179.889 177.584 -0.011 0.000 1.169 162 A CA 1.113 53.151 52.037 0.002 0.000 0.638 162 A CB -0.359 18.637 19.000 -0.006 0.000 0.812 162 A HN 0.336 nan 8.150 nan 0.000 0.446 163 R N -0.897 119.589 120.500 -0.024 0.000 2.092 163 R HA -0.033 4.307 4.340 0.000 0.000 0.231 163 R C 1.950 178.220 176.300 -0.050 0.000 1.119 163 R CA 1.364 57.444 56.100 -0.034 0.000 0.970 163 R CB -0.403 29.873 30.300 -0.039 0.000 0.864 163 R HN 0.370 nan 8.270 nan 0.000 0.440 164 V N -0.444 119.419 119.914 -0.086 0.000 2.488 164 V HA 0.013 4.133 4.120 0.000 0.000 0.246 164 V C 1.323 177.364 176.094 -0.088 0.000 1.046 164 V CA 1.725 63.934 62.300 -0.152 0.000 1.053 164 V CB -0.062 31.522 31.823 -0.399 0.000 0.679 164 V HN 0.733 nan 8.190 nan 0.000 0.458 165 G N 0.031 108.807 108.800 -0.040 0.000 2.140 165 G HA2 -0.214 3.747 3.960 0.000 0.000 0.211 165 G HA3 -0.214 3.747 3.960 0.000 0.000 0.211 165 G C -0.220 174.688 174.900 0.015 0.000 1.013 165 G CA 0.290 45.384 45.100 -0.010 0.000 0.705 165 G HN 0.449 nan 8.290 nan 0.000 0.508 166 M N -0.357 119.271 119.600 0.047 0.000 2.569 166 M HA 0.565 5.045 4.480 0.000 0.000 0.279 166 M C -2.736 173.681 176.300 0.194 0.000 1.253 166 M CA -2.117 53.252 55.300 0.116 0.000 0.867 166 M CB 2.466 35.155 32.600 0.148 0.000 1.727 166 M HN -0.044 nan 8.290 nan 0.000 0.467 167 P HA 0.427 nan 4.420 nan 0.000 0.278 167 P C -0.649 176.706 177.300 0.091 0.000 1.258 167 P CA -0.526 62.635 63.100 0.101 0.000 0.811 167 P CB 0.232 31.965 31.700 0.054 0.000 1.063 168 V N 1.678 121.579 119.914 -0.022 0.000 2.599 168 V HA 0.175 4.295 4.120 0.000 0.000 0.300 168 V C -1.684 174.334 176.094 -0.126 0.000 1.034 168 V CA -0.945 61.252 62.300 -0.171 0.000 1.115 168 V CB -1.300 30.410 31.823 -0.189 0.000 0.934 168 V HN 0.418 nan 8.190 nan 0.000 0.485 169 P HA 0.330 nan 4.420 nan 0.000 0.281 169 P C -0.151 177.060 177.300 -0.149 0.000 1.249 169 P CA -0.237 62.800 63.100 -0.105 0.000 0.810 169 P CB 1.287 32.944 31.700 -0.073 0.000 1.008 170 S N 0.825 116.454 115.700 -0.119 0.000 2.564 170 S HA 0.081 4.551 4.470 0.000 0.000 0.278 170 S C 1.508 175.930 174.600 -0.296 0.000 1.333 170 S CA -0.681 57.429 58.200 -0.150 0.000 1.048 170 S CB -0.035 63.124 63.200 -0.068 0.000 0.900 170 S HN 0.202 nan 8.310 nan 0.000 0.505 171 V N 4.243 123.892 119.914 -0.441 0.000 2.380 171 V HA -0.145 3.975 4.120 0.000 0.000 0.251 171 V C 0.432 175.838 176.094 -1.146 0.000 1.063 171 V CA 1.412 63.240 62.300 -0.787 0.000 1.055 171 V CB -1.348 29.918 31.823 -0.928 0.000 0.657 171 V HN 0.878 nan 8.190 nan 0.000 0.455 172 Y N 2.106 122.182 120.300 -0.374 0.000 2.880 172 Y HA 0.601 5.151 4.550 -0.000 0.000 0.329 172 Y C 0.447 175.751 175.900 -0.994 0.000 1.156 172 Y CA 0.023 57.645 58.100 -0.797 0.000 1.348 172 Y CB 0.184 38.454 38.460 -0.316 0.000 1.280 172 Y HN 0.291 nan 8.280 nan 0.000 0.516 173 S N -0.772 114.279 115.700 -1.081 0.000 2.597 173 S HA 0.629 5.099 4.470 0.000 0.000 0.274 173 S C 0.297 174.767 174.600 -0.217 0.000 1.132 173 S CA -0.577 57.330 58.200 -0.489 0.000 0.835 173 S CB 0.886 63.980 63.200 -0.176 0.000 1.092 173 S HN 0.449 nan 8.310 nan 0.000 0.457 174 A N 0.810 123.667 122.820 0.062 0.000 2.015 174 A HA 0.017 4.337 4.320 0.000 0.000 0.219 174 A C 1.555 179.279 177.584 0.234 0.000 1.163 174 A CA 1.699 53.849 52.037 0.189 0.000 0.646 174 A CB -1.016 18.169 19.000 0.308 0.000 0.806 174 A HN 0.837 nan 8.150 nan 0.000 0.448 175 D N -0.152 120.322 120.400 0.124 0.000 2.158 175 D HA -0.190 4.450 4.640 0.000 0.000 0.197 175 D C 1.723 178.086 176.300 0.105 0.000 0.995 175 D CA 1.300 55.370 54.000 0.116 0.000 0.846 175 D CB -0.368 40.475 40.800 0.073 0.000 0.941 175 D HN 0.400 nan 8.370 nan 0.000 0.456 176 L N 0.553 121.783 121.223 0.010 0.000 2.131 176 L HA -0.130 4.210 4.340 0.000 0.000 0.210 176 L C 2.224 179.104 176.870 0.016 0.000 1.092 176 L CA 1.344 56.160 54.840 -0.040 0.000 0.759 176 L CB -0.141 41.827 42.059 -0.151 0.000 0.903 176 L HN -0.147 nan 8.230 nan 0.000 0.435 177 S N -1.204 114.544 115.700 0.081 0.000 2.406 177 S HA -0.141 4.329 4.470 0.000 0.000 0.224 177 S C 1.830 176.431 174.600 0.003 0.000 1.030 177 S CA 0.933 59.169 58.200 0.058 0.000 0.958 177 S CB -0.073 63.312 63.200 0.309 0.000 0.811 177 S HN 0.516 nan 8.310 nan 0.000 0.489 178 E N 0.477 120.769 120.200 0.154 0.000 2.077 178 E HA -0.168 4.182 4.350 0.000 0.000 0.193 178 E C 1.723 178.319 176.600 -0.007 0.000 0.989 178 E CA 0.930 57.400 56.400 0.116 0.000 0.800 178 E CB -0.198 29.592 29.700 0.150 0.000 0.746 178 E HN 0.508 nan 8.360 nan 0.000 0.452 179 F N 0.556 120.462 119.950 -0.073 0.000 2.091 179 F HA -0.287 4.240 4.527 0.000 0.000 0.299 179 F C 2.152 177.864 175.800 -0.147 0.000 1.103 179 F CA 1.524 59.477 58.000 -0.077 0.000 1.228 179 F CB -0.258 38.712 39.000 -0.051 0.000 0.984 179 F HN -0.097 nan 8.300 nan 0.000 0.477 180 V N -0.112 119.809 119.914 0.011 0.000 2.282 180 V HA -0.354 3.766 4.120 0.000 0.000 0.249 180 V C 2.164 178.042 176.094 -0.360 0.000 1.057 180 V CA 2.202 64.364 62.300 -0.229 0.000 1.032 180 V CB -0.836 30.690 31.823 -0.495 0.000 0.645 180 V HN 0.292 nan 8.190 nan 0.000 0.447 181 F N 0.290 120.048 119.950 -0.320 0.000 2.293 181 F HA 0.077 4.604 4.527 0.000 0.000 0.297 181 F C 2.308 177.720 175.800 -0.647 0.000 1.089 181 F CA 0.858 58.532 58.000 -0.544 0.000 1.377 181 F CB -1.061 37.259 39.000 -1.133 0.000 1.051 181 F HN 0.087 nan 8.300 nan 0.000 0.511 182 A N 0.080 122.639 122.820 -0.436 0.000 1.897 182 A HA 0.041 4.361 4.320 0.000 0.000 0.215 182 A C 2.448 179.954 177.584 -0.129 0.000 1.181 182 A CA 1.465 53.369 52.037 -0.223 0.000 0.620 182 A CB -1.221 17.655 19.000 -0.208 0.000 0.821 182 A HN 0.259 nan 8.150 nan 0.000 0.443 183 A N -0.297 122.398 122.820 -0.208 0.000 1.908 183 A HA 0.060 4.380 4.320 0.000 0.000 0.218 183 A C 2.400 180.017 177.584 0.056 0.000 1.181 183 A CA 2.028 54.039 52.037 -0.044 0.000 0.627 183 A CB -1.412 17.669 19.000 0.136 0.000 0.818 183 A HN 0.750 nan 8.150 nan 0.000 0.445 184 G N -0.587 108.232 108.800 0.032 0.000 2.432 184 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 184 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 184 G C 1.451 176.404 174.900 0.088 0.000 1.135 184 G CA 1.134 46.246 45.100 0.019 0.000 0.767 184 G HN 0.455 nan 8.290 nan 0.000 0.550 185 L N 0.813 122.204 121.223 0.280 0.000 2.093 185 L HA 0.080 4.420 4.340 0.000 0.000 0.208 185 L C 2.889 179.855 176.870 0.160 0.000 1.085 185 L CA 2.166 57.224 54.840 0.363 0.000 0.755 185 L CB -0.709 41.591 42.059 0.401 0.000 0.904 185 L HN 0.213 nan 8.230 nan 0.000 0.435 186 S N -0.870 114.892 115.700 0.103 0.000 2.348 186 S HA -0.156 4.314 4.470 0.000 0.000 0.221 186 S C 1.996 176.630 174.600 0.056 0.000 1.033 186 S CA 1.632 59.867 58.200 0.059 0.000 1.010 186 S CB -0.358 62.859 63.200 0.028 0.000 0.891 186 S HN 0.471 nan 8.310 nan 0.000 0.442 187 L N 1.006 122.269 121.223 0.066 0.000 2.042 187 L HA -0.124 4.216 4.340 0.000 0.000 0.210 187 L C 2.552 179.442 176.870 0.033 0.000 1.076 187 L CA 1.208 56.084 54.840 0.060 0.000 0.749 187 L CB -0.807 41.299 42.059 0.078 0.000 0.893 187 L HN 0.370 nan 8.230 nan 0.000 0.432 188 L N 0.382 121.615 121.223 0.016 0.000 2.013 188 L HA -0.239 4.101 4.340 0.000 0.000 0.212 188 L C 2.712 179.594 176.870 0.020 0.000 1.073 188 L CA 2.677 57.515 54.840 -0.003 0.000 0.753 188 L CB -0.804 41.239 42.059 -0.026 0.000 0.890 188 L HN 0.459 nan 8.230 nan 0.000 0.432 189 T N -3.477 111.099 114.554 0.038 0.000 2.904 189 T HA -0.045 4.305 4.350 0.000 0.000 0.267 189 T C 1.693 176.407 174.700 0.022 0.000 1.059 189 T CA 1.148 63.267 62.100 0.032 0.000 1.137 189 T CB -0.453 68.438 68.868 0.039 0.000 0.879 189 T HN 0.446 nan 8.240 nan 0.000 0.467 190 N N 1.250 119.965 118.700 0.024 0.000 2.308 190 N HA 0.081 4.821 4.740 0.000 0.000 0.224 190 N C 1.859 177.382 175.510 0.021 0.000 1.024 190 N CA 0.714 53.776 53.050 0.020 0.000 1.118 190 N CB -0.182 38.316 38.487 0.020 0.000 1.399 190 N HN 0.262 nan 8.380 nan 0.000 0.594 191 E N 1.126 121.343 120.200 0.028 0.000 2.147 191 E HA -0.112 4.238 4.350 0.000 0.000 0.199 191 E C 0.057 176.673 176.600 0.027 0.000 1.005 191 E CA 0.595 57.014 56.400 0.031 0.000 0.810 191 E CB -0.160 29.566 29.700 0.045 0.000 0.736 191 E HN 0.256 nan 8.360 nan 0.000 0.460 192 R N -0.014 120.499 120.500 0.022 0.000 3.152 192 R HA -0.128 4.212 4.340 0.000 0.000 0.252 192 R C -2.406 173.905 176.300 0.019 0.000 0.930 192 R CA -0.157 55.951 56.100 0.014 0.000 0.642 192 R CB -1.127 29.181 30.300 0.013 0.000 1.205 192 R HN 0.140 nan 8.270 nan 0.000 0.452 193 P HA 0.006 nan 4.420 nan 0.000 0.269 193 P C 0.231 177.557 177.300 0.042 0.000 1.215 193 P CA -0.142 62.983 63.100 0.041 0.000 0.780 193 P CB 0.508 32.237 31.700 0.049 0.000 0.898 194 D N 0.012 120.460 120.400 0.080 0.000 2.149 194 D HA -0.036 4.604 4.640 0.000 0.000 0.201 194 D C 0.174 176.569 176.300 0.158 0.000 0.972 194 D CA 1.620 55.681 54.000 0.103 0.000 0.835 194 D CB 0.030 40.899 40.800 0.115 0.000 0.966 194 D HN 0.293 nan 8.370 nan 0.000 0.476 195 F N 0.376 120.331 119.950 0.008 0.000 2.574 195 F HA 0.449 4.976 4.527 0.000 0.000 0.313 195 F C -1.270 174.539 175.800 0.014 0.000 1.130 195 F CA -0.949 57.058 58.000 0.011 0.000 0.936 195 F CB 1.739 40.742 39.000 0.005 0.000 1.219 195 F HN -0.349 nan 8.300 nan 0.000 0.445 196 M N 6.864 126.236 119.600 -0.380 0.000 2.446 196 M HA 0.423 4.903 4.480 0.000 0.000 0.294 196 M C -2.326 173.869 176.300 -0.175 0.000 1.158 196 M CA -0.708 54.509 55.300 -0.137 0.000 0.899 196 M CB 2.126 34.626 32.600 -0.166 0.000 1.687 196 M HN 0.715 nan 8.290 nan 0.000 0.455 197 Y N 5.228 125.483 120.300 -0.076 0.000 2.326 197 Y HA 0.619 5.169 4.550 0.000 0.000 0.331 197 Y C -1.804 174.044 175.900 -0.086 0.000 0.962 197 Y CA -0.805 57.272 58.100 -0.039 0.000 1.167 197 Y CB 1.068 39.590 38.460 0.102 0.000 1.148 197 Y HN 0.588 nan 8.280 nan 0.000 0.463 198 L N 5.146 126.007 121.223 -0.604 0.000 2.317 198 L HA 0.573 4.913 4.340 0.000 0.000 0.281 198 L C -0.328 176.096 176.870 -0.743 0.000 1.024 198 L CA -0.772 53.740 54.840 -0.546 0.000 0.810 198 L CB 1.826 43.691 42.059 -0.323 0.000 1.240 198 L HN 0.529 nan 8.230 nan 0.000 0.427 199 S N 0.809 116.187 115.700 -0.535 0.000 2.733 199 S HA 0.490 4.960 4.470 0.000 0.000 0.294 199 S C -0.056 174.389 174.600 -0.259 0.000 1.149 199 S CA -0.589 57.382 58.200 -0.382 0.000 1.034 199 S CB 1.309 64.364 63.200 -0.241 0.000 1.015 199 S HN 0.784 nan 8.310 nan 0.000 0.486 200 T N 1.557 115.996 114.554 -0.193 0.000 2.914 200 T HA 0.611 4.961 4.350 0.000 0.000 0.313 200 T C 0.254 174.935 174.700 -0.031 0.000 1.137 200 T CA -0.376 61.650 62.100 -0.123 0.000 0.946 200 T CB 0.911 69.763 68.868 -0.026 0.000 1.558 200 T HN 0.495 nan 8.240 nan 0.000 0.565 201 T N 0.457 115.034 114.554 0.038 0.000 2.893 201 T HA 0.378 4.728 4.350 0.000 0.000 0.293 201 T C -0.417 174.361 174.700 0.130 0.000 1.027 201 T CA -0.595 61.553 62.100 0.079 0.000 0.988 201 T CB 1.125 70.027 68.868 0.056 0.000 1.043 201 T HN 0.756 nan 8.240 nan 0.000 0.461 202 D N 2.611 123.118 120.400 0.178 0.000 2.346 202 D HA -0.045 4.595 4.640 0.000 0.000 0.248 202 D C 1.125 177.597 176.300 0.286 0.000 1.173 202 D CA -0.027 54.094 54.000 0.201 0.000 0.878 202 D CB -0.459 40.486 40.800 0.243 0.000 0.919 202 D HN 0.639 nan 8.370 nan 0.000 0.513 203 Y N 0.953 121.313 120.300 0.099 0.000 2.128 203 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 203 Y C 1.992 177.917 175.900 0.042 0.000 1.154 203 Y CA 1.622 59.774 58.100 0.087 0.000 1.149 203 Y CB -0.048 38.423 38.460 0.020 0.000 0.976 203 Y HN -0.030 nan 8.280 nan 0.000 0.505 204 V N 0.288 120.111 119.914 -0.152 0.000 2.427 204 V HA -0.292 3.828 4.120 0.000 0.000 0.248 204 V C 2.045 178.107 176.094 -0.053 0.000 1.051 204 V CA 2.080 64.255 62.300 -0.208 0.000 1.048 204 V CB -0.620 30.884 31.823 -0.532 0.000 0.666 204 V HN 0.408 nan 8.190 nan 0.000 0.456 205 Q N -0.967 118.786 119.800 -0.078 0.000 2.167 205 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 205 Q C 2.204 178.241 176.000 0.063 0.000 0.970 205 Q CA 1.382 57.172 55.803 -0.021 0.000 0.855 205 Q CB -0.300 28.326 28.738 -0.187 0.000 0.911 205 Q HN 0.655 nan 8.270 nan 0.000 0.438 206 H N -0.626 118.458 119.070 0.024 0.000 2.502 206 H HA 0.066 4.623 4.556 0.000 0.000 0.283 206 H C 1.468 176.738 175.328 -0.095 0.000 1.015 206 H CA 1.016 57.077 56.048 0.022 0.000 1.298 206 H CB 0.512 30.293 29.762 0.032 0.000 1.411 206 H HN 0.130 nan 8.280 nan 0.000 0.556 207 K N -0.489 119.836 120.400 -0.125 0.000 2.276 207 K HA 0.032 4.352 4.320 0.000 0.000 0.198 207 K C -0.069 176.161 176.600 -0.616 0.000 1.052 207 K CA 0.406 56.444 56.287 -0.415 0.000 0.984 207 K CB 0.675 32.796 32.500 -0.631 0.000 0.836 207 K HN 0.220 nan 8.250 nan 0.000 0.490 208 H N -0.846 118.247 119.070 0.039 0.000 2.679 208 H HA 0.385 4.941 4.556 0.000 0.000 0.360 208 H C -0.964 174.479 175.328 0.191 0.000 1.105 208 H CA -0.950 55.154 56.048 0.093 0.000 1.196 208 H CB 1.862 31.685 29.762 0.102 0.000 1.636 208 H HN 0.115 nan 8.280 nan 0.000 0.531 209 A N 3.802 126.742 122.820 0.200 0.000 2.313 209 A HA 0.408 4.728 4.320 0.000 0.000 0.261 209 A C -2.280 175.237 177.584 -0.113 0.000 1.090 209 A CA -1.477 50.581 52.037 0.034 0.000 0.807 209 A CB -0.276 18.709 19.000 -0.024 0.000 1.055 209 A HN 0.380 nan 8.150 nan 0.000 0.492 210 P HA 0.223 nan 4.420 nan 0.000 0.265 210 P C 0.958 178.126 177.300 -0.220 0.000 1.187 210 P CA 1.901 64.619 63.100 -0.638 0.000 0.766 210 P CB 0.507 31.743 31.700 -0.773 0.000 0.820 211 G N 1.150 109.879 108.800 -0.118 0.000 2.199 211 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 211 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 211 G C 0.303 175.203 174.900 -0.001 0.000 0.982 211 G CA 0.407 45.477 45.100 -0.051 0.000 0.632 211 G HN 0.818 nan 8.290 nan 0.000 0.529 212 T N -1.154 113.419 114.554 0.032 0.000 2.913 212 T HA 0.605 4.955 4.350 0.000 0.000 0.287 212 T C -0.781 173.944 174.700 0.041 0.000 1.008 212 T CA -0.976 61.153 62.100 0.048 0.000 1.067 212 T CB 2.225 71.149 68.868 0.094 0.000 0.996 212 T HN -0.062 nan 8.240 nan 0.000 0.513 213 P HA -0.153 nan 4.420 nan 0.000 0.216 213 P C 1.230 178.534 177.300 0.007 0.000 1.157 213 P CA 1.270 64.381 63.100 0.019 0.000 0.880 213 P CB 0.078 31.785 31.700 0.011 0.000 0.791 214 E N -0.248 119.905 120.200 -0.078 0.000 2.031 214 E HA -0.133 4.217 4.350 0.000 0.000 0.193 214 E C 2.222 178.802 176.600 -0.033 0.000 0.994 214 E CA 1.638 57.917 56.400 -0.201 0.000 0.800 214 E CB -1.300 27.944 29.700 -0.760 0.000 0.752 214 E HN 0.154 nan 8.360 nan 0.000 0.447 215 A N 1.368 124.224 122.820 0.060 0.000 1.877 215 A HA -0.242 4.078 4.320 0.000 0.000 0.216 215 A C 1.901 179.706 177.584 0.368 0.000 1.186 215 A CA 1.809 54.031 52.037 0.308 0.000 0.620 215 A CB -0.679 18.555 19.000 0.389 0.000 0.822 215 A HN 0.147 nan 8.150 nan 0.000 0.443 216 N N 0.548 119.374 118.700 0.210 0.000 2.104 216 N HA -0.151 4.589 4.740 0.000 0.000 0.190 216 N C 1.860 177.495 175.510 0.208 0.000 1.024 216 N CA 1.720 54.883 53.050 0.188 0.000 0.853 216 N CB -0.662 37.885 38.487 0.098 0.000 1.008 216 N HN 0.484 nan 8.380 nan 0.000 0.424 217 A N 0.277 123.197 122.820 0.166 0.000 1.902 217 A HA -0.135 4.185 4.320 0.000 0.000 0.217 217 A C 2.160 179.856 177.584 0.187 0.000 1.181 217 A CA 1.035 53.154 52.037 0.137 0.000 0.623 217 A CB -0.998 18.064 19.000 0.103 0.000 0.818 217 A HN 0.347 nan 8.150 nan 0.000 0.443 218 F N -1.173 118.841 119.950 0.106 0.000 2.171 218 F HA -0.175 4.352 4.527 0.000 0.000 0.300 218 F C 2.049 177.825 175.800 -0.040 0.000 1.090 218 F CA 1.661 59.696 58.000 0.059 0.000 1.293 218 F CB -0.140 38.915 39.000 0.092 0.000 1.013 218 F HN 0.292 nan 8.300 nan 0.000 0.486 219 Y N 0.042 120.368 120.300 0.043 0.000 2.373 219 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 219 Y C 2.454 178.270 175.900 -0.139 0.000 1.129 219 Y CA 0.851 58.910 58.100 -0.068 0.000 1.226 219 Y CB -1.080 37.434 38.460 0.089 0.000 1.000 219 Y HN 0.150 nan 8.280 nan 0.000 0.549 220 A N 0.013 122.850 122.820 0.028 0.000 1.902 220 A HA -0.215 4.105 4.320 0.000 0.000 0.217 220 A C 2.359 179.834 177.584 -0.181 0.000 1.181 220 A CA 1.756 53.769 52.037 -0.042 0.000 0.623 220 A CB -0.687 18.311 19.000 -0.002 0.000 0.818 220 A HN 0.407 nan 8.150 nan 0.000 0.443 221 M N -0.495 118.970 119.600 -0.225 0.000 2.086 221 M HA -0.142 4.338 4.480 0.000 0.000 0.261 221 M C 2.113 178.115 176.300 -0.497 0.000 1.067 221 M CA 2.144 57.273 55.300 -0.285 0.000 1.116 221 M CB -0.669 31.807 32.600 -0.206 0.000 1.348 221 M HN 0.487 nan 8.290 nan 0.000 0.407 222 M N -0.177 118.950 119.600 -0.789 0.000 2.117 222 M HA -0.225 4.255 4.480 0.000 0.000 0.262 222 M C 1.671 177.094 176.300 -1.462 0.000 1.065 222 M CA 2.164 56.667 55.300 -1.329 0.000 1.114 222 M CB -0.837 30.920 32.600 -1.406 0.000 1.361 222 M HN 0.273 nan 8.290 nan 0.000 0.408 223 D N 0.411 120.355 120.400 -0.759 0.000 2.158 223 D HA -0.163 4.477 4.640 0.000 0.000 0.197 223 D C 2.024 178.091 176.300 -0.388 0.000 0.995 223 D CA 1.889 55.685 54.000 -0.340 0.000 0.846 223 D CB 0.093 40.885 40.800 -0.013 0.000 0.941 223 D HN 0.386 nan 8.370 nan 0.000 0.456 224 S N -1.296 114.117 115.700 -0.479 0.000 2.382 224 S HA -0.211 4.259 4.470 0.000 0.000 0.228 224 S C 2.045 176.226 174.600 -0.699 0.000 1.027 224 S CA 0.767 58.660 58.200 -0.512 0.000 0.991 224 S CB -0.881 62.023 63.200 -0.493 0.000 0.823 224 S HN 0.374 nan 8.310 nan 0.000 0.469 225 Y N 1.076 120.900 120.300 -0.793 0.000 2.220 225 Y HA 0.165 4.715 4.550 0.000 0.000 0.291 225 Y C 2.149 177.420 175.900 -1.049 0.000 1.129 225 Y CA 1.021 58.539 58.100 -0.970 0.000 1.161 225 Y CB -0.712 37.094 38.460 -1.090 0.000 0.997 225 Y HN 0.268 nan 8.280 nan 0.000 0.522 226 F N 0.299 119.890 119.950 -0.598 0.000 2.095 226 F HA -0.303 4.224 4.527 -0.000 0.000 0.298 226 F C 2.552 177.921 175.800 -0.719 0.000 1.104 226 F CA 1.338 59.078 58.000 -0.433 0.000 1.232 226 F CB -0.294 38.644 39.000 -0.103 0.000 0.987 226 F HN -0.051 nan 8.300 nan 0.000 0.475 227 K N 1.124 120.994 120.400 -0.885 0.000 2.057 227 K HA -0.180 4.140 4.320 0.000 0.000 0.207 227 K C 2.102 178.400 176.600 -0.503 0.000 1.049 227 K CA 1.341 56.912 56.287 -1.193 0.000 0.931 227 K CB -0.138 31.857 32.500 -0.841 0.000 0.714 227 K HN 0.230 nan 8.250 nan 0.000 0.440 228 R N -0.744 119.505 120.500 -0.419 0.000 2.092 228 R HA -0.114 4.226 4.340 0.000 0.000 0.231 228 R C 2.312 178.587 176.300 -0.040 0.000 1.119 228 R CA 1.320 57.276 56.100 -0.239 0.000 0.970 228 R CB -0.309 29.818 30.300 -0.288 0.000 0.864 228 R HN 0.237 nan 8.270 nan 0.000 0.440 229 Y N -0.271 120.010 120.300 -0.030 0.000 2.181 229 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 229 Y C 2.352 178.266 175.900 0.024 0.000 1.146 229 Y CA 1.255 59.372 58.100 0.028 0.000 1.164 229 Y CB -1.071 37.444 38.460 0.091 0.000 0.982 229 Y HN 0.219 nan 8.280 nan 0.000 0.515 230 H N 0.091 119.198 119.070 0.061 0.000 2.423 230 H HA -0.089 4.467 4.556 -0.000 0.000 0.297 230 H C 1.690 177.013 175.328 -0.010 0.000 1.075 230 H CA 1.954 58.024 56.048 0.036 0.000 1.342 230 H CB 0.106 29.864 29.762 -0.007 0.000 1.395 230 H HN 0.395 nan 8.280 nan 0.000 0.530 231 E N -0.298 119.878 120.200 -0.039 0.000 2.208 231 E HA -0.100 4.250 4.350 0.000 0.000 0.193 231 E C 1.644 178.194 176.600 -0.083 0.000 0.988 231 E CA 0.487 56.832 56.400 -0.091 0.000 0.828 231 E CB 0.192 29.861 29.700 -0.053 0.000 0.763 231 E HN 0.488 nan 8.360 nan 0.000 0.478 232 Q N -0.299 119.483 119.800 -0.031 0.000 2.482 232 Q HA 0.026 4.366 4.340 0.000 0.000 0.209 232 Q C 0.838 176.817 176.000 -0.036 0.000 0.961 232 Q CA 0.756 56.552 55.803 -0.012 0.000 0.945 232 Q CB 0.795 29.558 28.738 0.042 0.000 1.012 232 Q HN 0.417 nan 8.270 nan 0.000 0.515 233 G N 0.609 109.355 108.800 -0.090 0.000 2.160 233 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 233 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 233 G C 0.163 175.035 174.900 -0.047 0.000 1.022 233 G CA 0.271 45.308 45.100 -0.104 0.000 0.741 233 G HN 0.549 nan 8.290 nan 0.000 0.508 234 A N -0.358 122.457 122.820 -0.008 0.000 2.282 234 A HA 0.809 5.129 4.320 0.000 0.000 0.319 234 A C 0.277 177.904 177.584 0.071 0.000 1.121 234 A CA -0.682 51.367 52.037 0.019 0.000 0.836 234 A CB 0.636 19.637 19.000 0.002 0.000 1.146 234 A HN 0.595 nan 8.150 nan 0.000 0.494 235 I N 1.821 122.429 120.570 0.064 0.000 2.337 235 I HA 0.253 4.423 4.170 0.000 0.000 0.291 235 I C -0.057 176.122 176.117 0.102 0.000 1.046 235 I CA -0.530 60.842 61.300 0.120 0.000 1.324 235 I CB 0.407 38.479 38.000 0.120 0.000 1.409 235 I HN 0.206 nan 8.210 nan 0.000 0.494 236 V N 6.154 126.168 119.914 0.167 0.000 2.398 236 V HA 0.791 4.911 4.120 0.000 0.000 0.286 236 V C 0.299 176.402 176.094 0.016 0.000 1.026 236 V CA -0.701 61.657 62.300 0.097 0.000 0.868 236 V CB 1.390 33.317 31.823 0.174 0.000 0.982 236 V HN 0.849 nan 8.190 nan 0.000 0.443 237 A N 6.539 129.291 122.820 -0.113 0.000 2.335 237 A HA 0.901 5.221 4.320 0.000 0.000 0.304 237 A C -0.950 176.418 177.584 -0.360 0.000 1.118 237 A CA -0.407 51.408 52.037 -0.370 0.000 0.757 237 A CB 0.760 19.665 19.000 -0.158 0.000 1.188 237 A HN 0.755 nan 8.150 nan 0.000 0.460 238 I N 1.724 122.004 120.570 -0.484 0.000 2.465 238 I HA 0.650 4.820 4.170 0.000 0.000 0.291 238 I C 0.408 176.375 176.117 -0.251 0.000 1.014 238 I CA -0.193 60.912 61.300 -0.326 0.000 1.093 238 I CB 2.420 40.178 38.000 -0.404 0.000 1.267 238 I HN 0.661 nan 8.210 nan 0.000 0.431 239 T N 3.473 117.955 114.554 -0.119 0.000 2.618 239 T HA 0.919 5.269 4.350 0.000 0.000 0.286 239 T C -1.642 173.051 174.700 -0.012 0.000 1.027 239 T CA -0.431 61.636 62.100 -0.056 0.000 1.063 239 T CB 1.755 70.612 68.868 -0.018 0.000 1.440 239 T HN 0.715 nan 8.240 nan 0.000 0.505 240 A N 0.370 123.189 122.820 -0.001 0.000 2.566 240 A HA 0.636 4.956 4.320 0.000 0.000 0.292 240 A C 0.210 177.765 177.584 -0.048 0.000 1.112 240 A CA -0.062 51.954 52.037 -0.036 0.000 0.707 240 A CB 1.245 20.219 19.000 -0.043 0.000 1.302 240 A HN 0.837 nan 8.150 nan 0.000 0.409 241 D N -0.317 119.986 120.400 -0.161 0.000 2.234 241 D HA 0.162 4.802 4.640 0.000 0.000 0.205 241 D C 0.439 176.678 176.300 -0.102 0.000 0.962 241 D CA 1.901 55.832 54.000 -0.115 0.000 0.855 241 D CB -0.282 40.478 40.800 -0.066 0.000 0.951 241 D HN 0.900 nan 8.370 nan 0.000 0.500 242 H N -4.449 114.618 119.070 -0.006 0.000 2.882 242 H HA 0.518 5.074 4.556 0.000 0.000 0.258 242 H C -0.047 175.266 175.328 -0.024 0.000 1.435 242 H CA -0.913 55.123 56.048 -0.020 0.000 1.190 242 H CB 0.509 30.241 29.762 -0.051 0.000 1.800 242 H HN 0.033 nan 8.280 nan 0.000 0.452 243 G N -0.526 108.415 108.800 0.234 0.000 2.543 243 G HA2 0.584 4.544 3.960 0.000 0.000 0.267 243 G HA3 0.584 4.544 3.960 0.000 0.000 0.267 243 G C -0.726 174.334 174.900 0.266 0.000 1.406 243 G CA -0.320 44.901 45.100 0.203 0.000 1.048 243 G HN 0.879 nan 8.290 nan 0.000 0.548 244 M N -1.206 118.520 119.600 0.209 0.000 2.605 244 M HA 0.441 4.921 4.480 0.000 0.000 0.281 244 M C -2.118 174.262 176.300 0.134 0.000 1.166 244 M CA -0.609 54.806 55.300 0.191 0.000 0.875 244 M CB 2.121 34.849 32.600 0.214 0.000 1.732 244 M HN 0.552 nan 8.290 nan 0.000 0.504 245 N N 0.950 119.709 118.700 0.098 0.000 2.708 245 N HA 0.767 5.507 4.740 0.000 0.000 0.257 245 N C -1.699 173.838 175.510 0.046 0.000 1.373 245 N CA -0.460 52.624 53.050 0.057 0.000 0.843 245 N CB 2.114 40.627 38.487 0.044 0.000 1.503 245 N HN 0.905 nan 8.380 nan 0.000 0.504 246 A N 0.671 123.505 122.820 0.023 0.000 2.462 246 A HA 0.294 4.614 4.320 0.000 0.000 0.243 246 A C 0.279 177.872 177.584 0.014 0.000 1.076 246 A CA 0.417 52.464 52.037 0.017 0.000 0.773 246 A CB 0.180 19.182 19.000 0.002 0.000 1.010 246 A HN 0.422 nan 8.150 nan 0.000 0.493 247 K N 1.793 122.201 120.400 0.013 0.000 3.084 247 K HA 0.202 4.522 4.320 0.000 0.000 0.210 247 K C -0.176 176.419 176.600 -0.008 0.000 1.137 247 K CA 0.185 56.473 56.287 0.002 0.000 1.010 247 K CB 0.221 32.723 32.500 0.003 0.000 0.806 247 K HN 0.926 nan 8.250 nan 0.000 0.460 248 T N -2.431 112.119 114.554 -0.007 0.000 2.864 248 T HA 0.462 4.812 4.350 0.000 0.000 0.289 248 T C -0.291 174.404 174.700 -0.009 0.000 1.082 248 T CA -0.857 61.237 62.100 -0.009 0.000 1.009 248 T CB 2.063 70.927 68.868 -0.007 0.000 1.234 248 T HN 0.075 nan 8.240 nan 0.000 0.526 249 D N -0.138 120.257 120.400 -0.008 0.000 2.506 249 D HA 0.512 5.152 4.640 0.000 0.000 0.272 249 D C 1.735 178.031 176.300 -0.006 0.000 1.214 249 D CA -0.324 53.672 54.000 -0.007 0.000 1.067 249 D CB 0.238 41.035 40.800 -0.005 0.000 1.117 249 D HN 0.711 nan 8.370 nan 0.000 0.578 250 A N -0.215 122.602 122.820 -0.006 0.000 2.032 250 A HA -0.133 4.187 4.320 0.000 0.000 0.221 250 A C 2.057 179.638 177.584 -0.005 0.000 1.165 250 A CA 1.927 53.961 52.037 -0.006 0.000 0.645 250 A CB -1.151 17.847 19.000 -0.005 0.000 0.807 250 A HN 0.656 nan 8.150 nan 0.000 0.453 251 I N -5.360 115.208 120.570 -0.004 0.000 3.891 251 I HA 0.557 4.727 4.170 0.000 0.000 0.331 251 I C 0.997 177.111 176.117 -0.006 0.000 1.406 251 I CA 0.406 61.703 61.300 -0.004 0.000 1.139 251 I CB -0.078 37.920 38.000 -0.003 0.000 1.056 251 I HN 0.302 nan 8.210 nan 0.000 0.399 252 G N 1.852 110.648 108.800 -0.007 0.000 2.132 252 G HA2 -0.250 3.710 3.960 0.000 0.000 0.234 252 G HA3 -0.250 3.710 3.960 0.000 0.000 0.234 252 G C 0.095 174.989 174.900 -0.009 0.000 0.989 252 G CA -0.353 44.741 45.100 -0.009 0.000 0.676 252 G HN 0.534 nan 8.290 nan 0.000 0.522 253 R N 1.176 121.672 120.500 -0.006 0.000 2.297 253 R HA 0.467 4.807 4.340 0.000 0.000 0.308 253 R C -2.248 174.049 176.300 -0.005 0.000 1.029 253 R CA -1.747 54.351 56.100 -0.003 0.000 0.929 253 R CB 1.240 31.541 30.300 0.002 0.000 1.046 253 R HN 0.147 nan 8.270 nan 0.000 0.461 254 P HA -0.018 nan 4.420 nan 0.000 0.271 254 P C -1.083 176.202 177.300 -0.026 0.000 1.216 254 P CA -0.167 62.924 63.100 -0.015 0.000 0.771 254 P CB 0.611 32.304 31.700 -0.012 0.000 0.864 255 N N 3.876 122.551 118.700 -0.041 0.000 2.589 255 N HA 0.321 5.061 4.740 0.000 0.000 0.232 255 N C -0.153 175.290 175.510 -0.112 0.000 1.015 255 N CA -0.145 52.871 53.050 -0.058 0.000 0.931 255 N CB 0.406 38.867 38.487 -0.045 0.000 1.150 255 N HN 0.392 nan 8.380 nan 0.000 0.512 256 I N 1.868 122.336 120.570 -0.170 0.000 2.530 256 I HA 0.414 4.584 4.170 0.000 0.000 0.297 256 I C -0.233 175.630 176.117 -0.424 0.000 1.011 256 I CA -0.828 60.264 61.300 -0.346 0.000 1.107 256 I CB 2.108 39.799 38.000 -0.514 0.000 1.285 256 I HN 0.064 nan 8.210 nan 0.000 0.436 257 L N 5.451 126.412 121.223 -0.436 0.000 2.325 257 L HA 0.438 4.778 4.340 0.000 0.000 0.281 257 L C -1.047 175.585 176.870 -0.397 0.000 1.004 257 L CA -0.472 54.185 54.840 -0.304 0.000 0.823 257 L CB 1.371 43.342 42.059 -0.147 0.000 1.236 257 L HN 0.454 nan 8.230 nan 0.000 0.415 258 F N 4.144 124.109 119.950 0.025 0.000 2.451 258 F HA 0.220 4.747 4.527 0.000 0.000 0.356 258 F C 1.421 177.265 175.800 0.073 0.000 1.178 258 F CA -0.401 57.635 58.000 0.058 0.000 1.210 258 F CB 0.389 39.434 39.000 0.075 0.000 1.504 258 F HN 0.462 nan 8.300 nan 0.000 0.598 259 L N 0.836 122.166 121.223 0.177 0.000 2.081 259 L HA -0.272 4.068 4.340 0.000 0.000 0.212 259 L C 2.549 179.534 176.870 0.191 0.000 1.080 259 L CA 1.268 56.200 54.840 0.154 0.000 0.754 259 L CB -0.288 41.828 42.059 0.095 0.000 0.893 259 L HN 0.517 nan 8.230 nan 0.000 0.433 260 Q N 0.478 120.399 119.800 0.201 0.000 1.993 260 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 260 Q C 1.774 177.866 176.000 0.153 0.000 0.984 260 Q CA 1.971 57.870 55.803 0.161 0.000 0.837 260 Q CB -0.165 28.654 28.738 0.134 0.000 0.902 260 Q HN 0.364 nan 8.270 nan 0.000 0.423 261 D N -0.250 120.250 120.400 0.166 0.000 2.133 261 D HA -0.185 4.455 4.640 0.000 0.000 0.195 261 D C 1.908 178.293 176.300 0.141 0.000 0.997 261 D CA 1.320 55.395 54.000 0.126 0.000 0.840 261 D CB -0.249 40.621 40.800 0.117 0.000 0.947 261 D HN 0.311 nan 8.370 nan 0.000 0.452 262 L N -0.066 121.276 121.223 0.198 0.000 2.027 262 L HA -0.119 4.222 4.340 0.000 0.000 0.206 262 L C 2.626 179.650 176.870 0.256 0.000 1.074 262 L CA 0.680 55.667 54.840 0.244 0.000 0.745 262 L CB -0.458 41.764 42.059 0.272 0.000 0.898 262 L HN 0.026 nan 8.230 nan 0.000 0.433 263 L N -0.398 120.987 121.223 0.269 0.000 2.046 263 L HA -0.224 4.116 4.340 0.000 0.000 0.208 263 L C 2.288 179.236 176.870 0.129 0.000 1.077 263 L CA 1.070 56.061 54.840 0.252 0.000 0.747 263 L CB -0.614 41.611 42.059 0.277 0.000 0.896 263 L HN 0.258 nan 8.230 nan 0.000 0.432 264 D N 0.184 120.647 120.400 0.105 0.000 2.123 264 D HA -0.179 4.461 4.640 0.000 0.000 0.196 264 D C 2.160 178.462 176.300 0.003 0.000 0.992 264 D CA 1.556 55.592 54.000 0.060 0.000 0.833 264 D CB -0.014 40.816 40.800 0.050 0.000 0.954 264 D HN 0.329 nan 8.370 nan 0.000 0.455 265 A N 0.079 122.892 122.820 -0.012 0.000 2.066 265 A HA -0.133 4.187 4.320 0.000 0.000 0.218 265 A C 2.059 179.535 177.584 -0.180 0.000 1.157 265 A CA 1.379 53.381 52.037 -0.057 0.000 0.670 265 A CB -0.235 18.760 19.000 -0.010 0.000 0.804 265 A HN 0.165 nan 8.150 nan 0.000 0.453 266 Q N -1.920 117.676 119.800 -0.340 0.000 2.259 266 Q HA 0.064 4.405 4.340 0.000 0.000 0.201 266 Q C 0.947 176.451 176.000 -0.827 0.000 0.938 266 Q CA 1.462 56.804 55.803 -0.769 0.000 0.872 266 Q CB -0.169 27.642 28.738 -1.544 0.000 0.971 266 Q HN 0.697 nan 8.270 nan 0.000 0.494 267 Y N -1.293 118.897 120.300 -0.183 0.000 2.426 267 Y HA 0.530 5.080 4.550 0.000 0.000 0.249 267 Y C 0.632 176.490 175.900 -0.070 0.000 1.103 267 Y CA -0.059 57.968 58.100 -0.120 0.000 1.256 267 Y CB 1.485 39.882 38.460 -0.105 0.000 1.208 267 Y HN 0.127 nan 8.280 nan 0.000 0.519 268 G N 1.096 109.925 108.800 0.049 0.000 2.675 268 G HA2 0.135 4.095 3.960 0.000 0.000 0.686 268 G HA3 0.135 4.095 3.960 0.000 0.000 0.686 268 G C -0.429 174.499 174.900 0.047 0.000 1.215 268 G CA -0.953 44.167 45.100 0.033 0.000 0.777 268 G HN 0.530 nan 8.290 nan 0.000 0.638 269 A N 1.303 124.139 122.820 0.026 0.000 2.498 269 A HA 0.575 4.895 4.320 0.000 0.000 0.239 269 A C 1.464 179.059 177.584 0.019 0.000 1.068 269 A CA 1.665 53.715 52.037 0.022 0.000 0.766 269 A CB 0.084 19.090 19.000 0.010 0.000 1.003 269 A HN 1.975 nan 8.150 nan 0.000 0.497 270 Q N -0.334 119.474 119.800 0.013 0.000 2.385 270 Q HA -0.214 4.126 4.340 0.000 0.000 0.215 270 Q C 0.783 176.785 176.000 0.003 0.000 0.671 270 Q CA 1.497 57.301 55.803 0.002 0.000 1.335 270 Q CB -1.329 27.409 28.738 -0.001 0.000 1.425 270 Q HN 0.843 nan 8.270 nan 0.000 0.781 271 R N 1.273 121.783 120.500 0.016 0.000 2.210 271 R HA 0.080 4.420 4.340 0.000 0.000 0.203 271 R C 0.889 177.179 176.300 -0.017 0.000 1.010 271 R CA 1.760 57.862 56.100 0.005 0.000 1.008 271 R CB 0.533 30.853 30.300 0.033 0.000 0.923 271 R HN 0.516 nan 8.270 nan 0.000 0.469 272 T N -3.156 111.400 114.554 0.004 0.000 2.894 272 T HA 0.506 4.856 4.350 0.000 0.000 0.309 272 T C -1.109 173.592 174.700 0.002 0.000 1.208 272 T CA -0.996 61.107 62.100 0.006 0.000 1.016 272 T CB 2.161 71.048 68.868 0.031 0.000 1.192 272 T HN 0.013 nan 8.240 nan 0.000 0.491 273 R N 2.045 122.547 120.500 0.004 0.000 2.483 273 R HA 0.620 4.960 4.340 0.000 0.000 0.303 273 R C -1.673 174.668 176.300 0.068 0.000 0.987 273 R CA -0.630 55.448 56.100 -0.036 0.000 0.881 273 R CB 1.716 31.861 30.300 -0.258 0.000 1.177 273 R HN 0.632 nan 8.270 nan 0.000 0.451 274 V N 6.225 126.183 119.914 0.072 0.000 2.407 274 V HA 0.362 4.482 4.120 0.000 0.000 0.278 274 V C -0.432 175.744 176.094 0.136 0.000 1.037 274 V CA -0.622 61.741 62.300 0.105 0.000 0.900 274 V CB 1.403 33.289 31.823 0.106 0.000 0.983 274 V HN 0.576 nan 8.190 nan 0.000 0.459 275 L N 6.137 127.456 121.223 0.160 0.000 2.334 275 L HA 0.575 4.915 4.340 0.000 0.000 0.276 275 L C -0.240 176.722 176.870 0.154 0.000 1.014 275 L CA -0.093 54.865 54.840 0.196 0.000 0.815 275 L CB 1.814 43.965 42.059 0.155 0.000 1.268 275 L HN 0.462 nan 8.230 nan 0.000 0.428 276 L N 4.770 126.144 121.223 0.251 0.000 2.506 276 L HA 0.352 4.692 4.340 0.000 0.000 0.247 276 L C -1.630 175.370 176.870 0.217 0.000 1.141 276 L CA -1.295 53.683 54.840 0.231 0.000 0.973 276 L CB 0.825 43.025 42.059 0.235 0.000 1.319 276 L HN 0.428 nan 8.230 nan 0.000 0.455 277 P HA -0.117 nan 4.420 nan 0.000 0.242 277 P C 1.473 178.621 177.300 -0.252 0.000 1.198 277 P CA 0.741 63.734 63.100 -0.178 0.000 0.756 277 P CB 0.231 31.887 31.700 -0.074 0.000 0.911 278 I N -1.678 118.619 120.570 -0.456 0.000 2.286 278 I HA -0.119 4.051 4.170 0.000 0.000 0.248 278 I C 1.043 176.915 176.117 -0.408 0.000 1.115 278 I CA 1.357 62.062 61.300 -0.992 0.000 1.392 278 I CB 0.179 37.770 38.000 -0.681 0.000 1.065 278 I HN 0.047 nan 8.210 nan 0.000 0.418 279 T N -1.105 113.392 114.554 -0.095 0.000 2.693 279 T HA 0.209 4.559 4.350 0.000 0.000 0.278 279 T C -0.845 173.903 174.700 0.080 0.000 0.994 279 T CA -0.860 61.223 62.100 -0.028 0.000 1.033 279 T CB 0.943 69.758 68.868 -0.087 0.000 1.342 279 T HN 0.040 nan 8.240 nan 0.000 0.538 280 D N 1.758 122.127 120.400 -0.052 0.000 2.357 280 D HA 0.171 4.811 4.640 0.000 0.000 0.242 280 D C -1.392 174.594 176.300 -0.524 0.000 1.153 280 D CA -1.152 52.722 54.000 -0.209 0.000 0.918 280 D CB 0.982 41.685 40.800 -0.160 0.000 1.181 280 D HN 0.326 nan 8.370 nan 0.000 0.435 281 P HA -0.178 nan 4.420 nan 0.000 0.217 281 P C 0.885 177.909 177.300 -0.461 0.000 1.148 281 P CA 1.874 64.303 63.100 -1.119 0.000 0.834 281 P CB -0.153 30.935 31.700 -1.020 0.000 0.783 282 Y N -2.296 117.806 120.300 -0.329 0.000 2.636 282 Y HA 0.438 4.988 4.550 0.000 0.000 0.260 282 Y C 0.966 176.752 175.900 -0.190 0.000 1.177 282 Y CA -0.578 57.392 58.100 -0.216 0.000 1.209 282 Y CB -0.338 38.023 38.460 -0.166 0.000 1.166 282 Y HN -0.272 nan 8.280 nan 0.000 0.531 283 V N 2.386 122.165 119.914 -0.226 0.000 2.287 283 V HA 0.178 4.298 4.120 0.000 0.000 0.246 283 V C 1.592 177.499 176.094 -0.312 0.000 1.165 283 V CA 0.646 62.767 62.300 -0.298 0.000 1.088 283 V CB 0.179 31.783 31.823 -0.365 0.000 1.242 283 V HN 0.642 nan 8.190 nan 0.000 0.497 284 V N 4.795 124.580 119.914 -0.214 0.000 3.380 284 V HA -0.032 4.088 4.120 0.000 0.000 0.268 284 V C 1.287 177.385 176.094 0.005 0.000 1.168 284 V CA 1.341 63.561 62.300 -0.134 0.000 1.156 284 V CB -1.129 30.614 31.823 -0.132 0.000 0.785 284 V HN 1.003 nan 8.190 nan 0.000 0.487 285 H N -0.973 118.103 119.070 0.009 0.000 2.465 285 H HA 0.186 4.742 4.556 0.000 0.000 0.367 285 H C 1.364 176.694 175.328 0.004 0.000 1.737 285 H CA 0.374 56.406 56.048 -0.025 0.000 1.447 285 H CB -0.594 29.010 29.762 -0.263 0.000 1.620 285 H HN 0.597 nan 8.280 nan 0.000 0.587 286 H N -2.214 117.081 119.070 0.374 0.000 2.422 286 H HA -0.042 4.514 4.556 0.000 0.000 0.298 286 H C 2.179 177.635 175.328 0.213 0.000 1.098 286 H CA 0.880 57.054 56.048 0.210 0.000 1.315 286 H CB -0.663 29.156 29.762 0.095 0.000 1.382 286 H HN 0.754 nan 8.280 nan 0.000 0.523 287 G N 0.523 109.500 108.800 0.295 0.000 2.498 287 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 287 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 287 G C 1.607 176.492 174.900 -0.025 0.000 1.119 287 G CA 0.516 45.700 45.100 0.139 0.000 0.766 287 G HN 0.644 nan 8.290 nan 0.000 0.552 288 A N -0.257 122.521 122.820 -0.070 0.000 2.251 288 A HA 0.516 4.836 4.320 0.000 0.000 0.209 288 A C 0.753 178.342 177.584 0.008 0.000 1.187 288 A CA -0.143 51.870 52.037 -0.040 0.000 0.823 288 A CB -0.042 18.968 19.000 0.016 0.000 0.846 288 A HN 0.288 nan 8.150 nan 0.000 0.486 289 L N 0.556 121.772 121.223 -0.011 0.000 2.262 289 L HA 0.613 4.953 4.340 0.000 0.000 0.288 289 L C 0.511 177.364 176.870 -0.028 0.000 1.035 289 L CA -0.423 54.394 54.840 -0.039 0.000 0.820 289 L CB 1.358 43.381 42.059 -0.060 0.000 1.204 289 L HN 0.255 nan 8.230 nan 0.000 0.424 290 G N 0.716 109.515 108.800 -0.002 0.000 2.733 290 G HA2 0.381 4.341 3.960 0.000 0.000 0.288 290 G HA3 0.381 4.341 3.960 0.000 0.000 0.288 290 G C -0.268 174.679 174.900 0.079 0.000 1.373 290 G CA -0.375 44.746 45.100 0.034 0.000 0.895 290 G HN 0.353 nan 8.290 nan 0.000 0.479 291 S N -0.356 115.397 115.700 0.089 0.000 2.685 291 S HA 0.267 4.737 4.470 0.000 0.000 0.240 291 S C -0.821 173.847 174.600 0.115 0.000 0.967 291 S CA -0.058 58.181 58.200 0.064 0.000 1.009 291 S CB -0.656 62.563 63.200 0.031 0.000 0.776 291 S HN 0.467 nan 8.310 nan 0.000 0.467 292 Y N 0.531 120.833 120.300 0.003 0.000 2.482 292 Y HA 0.641 5.191 4.550 0.000 0.000 0.334 292 Y C -1.169 174.778 175.900 0.080 0.000 1.091 292 Y CA -1.054 57.022 58.100 -0.040 0.000 1.027 292 Y CB 0.687 38.982 38.460 -0.276 0.000 1.306 292 Y HN 0.023 nan 8.280 nan 0.000 0.446 293 A N 3.192 125.738 122.820 -0.456 0.000 2.606 293 A HA 0.744 5.064 4.320 0.000 0.000 0.293 293 A C -1.457 175.861 177.584 -0.445 0.000 1.082 293 A CA -0.533 51.350 52.037 -0.257 0.000 0.685 293 A CB 1.888 20.847 19.000 -0.068 0.000 1.284 293 A HN 0.733 nan 8.150 nan 0.000 0.408 294 T N 0.110 114.540 114.554 -0.207 0.000 2.887 294 T HA 0.644 4.994 4.350 0.000 0.000 0.288 294 T C -1.362 173.274 174.700 -0.106 0.000 1.021 294 T CA -0.283 61.697 62.100 -0.200 0.000 1.000 294 T CB 1.098 69.884 68.868 -0.137 0.000 1.034 294 T HN 0.953 nan 8.240 nan 0.000 0.467 295 V N 4.728 124.534 119.914 -0.180 0.000 2.656 295 V HA 0.524 4.644 4.120 0.000 0.000 0.307 295 V C -1.383 174.565 176.094 -0.244 0.000 1.051 295 V CA -0.909 61.329 62.300 -0.104 0.000 0.893 295 V CB 1.603 33.398 31.823 -0.046 0.000 0.999 295 V HN 0.883 nan 8.190 nan 0.000 0.426 296 Y N 4.140 124.419 120.300 -0.034 0.000 2.335 296 Y HA 0.673 5.223 4.550 0.000 0.000 0.338 296 Y C -0.303 175.567 175.900 -0.051 0.000 0.977 296 Y CA -0.725 57.358 58.100 -0.027 0.000 1.114 296 Y CB 1.716 40.135 38.460 -0.069 0.000 1.182 296 Y HN 0.387 nan 8.280 nan 0.000 0.463 297 L N 3.284 124.560 121.223 0.087 0.000 2.329 297 L HA 0.727 5.067 4.340 0.000 0.000 0.279 297 L C 0.461 177.347 176.870 0.026 0.000 1.014 297 L CA -0.642 54.203 54.840 0.009 0.000 0.814 297 L CB 1.235 43.270 42.059 -0.039 0.000 1.257 297 L HN 0.775 nan 8.230 nan 0.000 0.424 298 R N 1.232 121.728 120.500 -0.007 0.000 2.615 298 R HA 0.199 4.539 4.340 0.000 0.000 0.270 298 R C 0.727 177.022 176.300 -0.008 0.000 1.081 298 R CA -0.019 56.086 56.100 0.009 0.000 1.154 298 R CB -0.422 29.879 30.300 0.002 0.000 1.063 298 R HN 0.758 nan 8.270 nan 0.000 0.519 299 D N 0.996 121.401 120.400 0.008 0.000 2.158 299 D HA -0.182 4.458 4.640 0.000 0.000 0.197 299 D C 2.217 178.506 176.300 -0.018 0.000 0.995 299 D CA 2.074 56.075 54.000 0.001 0.000 0.846 299 D CB -0.434 40.374 40.800 0.013 0.000 0.941 299 D HN 0.777 nan 8.370 nan 0.000 0.456 300 A N 0.821 123.629 122.820 -0.020 0.000 1.927 300 A HA -0.174 4.146 4.320 0.000 0.000 0.220 300 A C 1.369 178.923 177.584 -0.051 0.000 1.185 300 A CA 0.984 53.007 52.037 -0.024 0.000 0.639 300 A CB -0.655 18.335 19.000 -0.016 0.000 0.820 300 A HN 0.157 nan 8.150 nan 0.000 0.451 301 V N 2.538 122.391 119.914 -0.102 0.000 2.439 301 V HA 0.217 4.337 4.120 0.000 0.000 0.271 301 V C -2.195 173.809 176.094 -0.149 0.000 1.040 301 V CA -1.433 60.747 62.300 -0.200 0.000 1.002 301 V CB 0.311 31.909 31.823 -0.376 0.000 1.000 301 V HN 0.348 nan 8.190 nan 0.000 0.477 302 P HA 0.073 nan 4.420 nan 0.000 0.271 302 P C 0.533 177.792 177.300 -0.070 0.000 1.226 302 P CA -0.083 62.984 63.100 -0.055 0.000 0.765 302 P CB 0.771 32.463 31.700 -0.013 0.000 0.835 303 Q N 4.216 123.986 119.800 -0.049 0.000 2.170 303 Q HA -0.208 4.132 4.340 0.000 0.000 0.203 303 Q C 2.002 177.998 176.000 -0.006 0.000 0.976 303 Q CA 1.140 56.919 55.803 -0.041 0.000 0.858 303 Q CB -0.122 28.597 28.738 -0.032 0.000 0.907 303 Q HN 0.330 nan 8.270 nan 0.000 0.433 304 R N 0.157 120.662 120.500 0.007 0.000 2.091 304 R HA -0.176 4.164 4.340 0.000 0.000 0.238 304 R C 1.287 177.626 176.300 0.064 0.000 1.136 304 R CA 2.173 58.290 56.100 0.029 0.000 0.959 304 R CB -0.056 30.259 30.300 0.025 0.000 0.856 304 R HN 0.407 nan 8.270 nan 0.000 0.437 305 D N -0.129 120.316 120.400 0.076 0.000 2.097 305 D HA -0.120 4.520 4.640 0.000 0.000 0.195 305 D C 1.801 178.248 176.300 0.246 0.000 0.989 305 D CA 1.619 55.709 54.000 0.151 0.000 0.827 305 D CB -0.150 40.747 40.800 0.161 0.000 0.966 305 D HN 0.350 nan 8.370 nan 0.000 0.456 306 A N 0.724 123.644 122.820 0.167 0.000 1.892 306 A HA -0.216 4.105 4.320 0.000 0.000 0.218 306 A C 2.240 179.969 177.584 0.241 0.000 1.188 306 A CA 1.248 53.418 52.037 0.221 0.000 0.631 306 A CB -0.894 18.100 19.000 -0.009 0.000 0.822 306 A HN 0.208 nan 8.150 nan 0.000 0.447 307 I N 0.040 120.684 120.570 0.123 0.000 2.099 307 I HA -0.267 3.903 4.170 0.000 0.000 0.239 307 I C 1.921 178.093 176.117 0.092 0.000 1.066 307 I CA 1.839 63.188 61.300 0.081 0.000 1.324 307 I CB -0.892 37.131 38.000 0.039 0.000 1.037 307 I HN 0.319 nan 8.210 nan 0.000 0.401 308 D N 0.770 121.237 120.400 0.111 0.000 2.182 308 D HA -0.223 4.417 4.640 0.000 0.000 0.201 308 D C 1.908 178.287 176.300 0.132 0.000 0.986 308 D CA 1.301 55.361 54.000 0.100 0.000 0.847 308 D CB -0.450 40.407 40.800 0.095 0.000 0.942 308 D HN 0.308 nan 8.370 nan 0.000 0.467 309 F N 1.585 121.577 119.950 0.071 0.000 2.060 309 F HA -0.100 4.427 4.527 0.000 0.000 0.295 309 F C 2.166 177.995 175.800 0.048 0.000 1.120 309 F CA 1.117 59.156 58.000 0.065 0.000 1.205 309 F CB -0.538 38.535 39.000 0.120 0.000 0.986 309 F HN -0.160 nan 8.300 nan 0.000 0.470 310 L N 0.185 121.276 121.223 -0.219 0.000 2.083 310 L HA -0.151 4.189 4.340 0.000 0.000 0.209 310 L C 2.773 179.511 176.870 -0.221 0.000 1.083 310 L CA 1.078 55.730 54.840 -0.313 0.000 0.752 310 L CB -1.229 40.792 42.059 -0.064 0.000 0.899 310 L HN 0.283 nan 8.230 nan 0.000 0.433 311 A N 0.284 123.037 122.820 -0.112 0.000 2.024 311 A HA -0.129 4.191 4.320 0.000 0.000 0.220 311 A C 2.256 179.780 177.584 -0.100 0.000 1.164 311 A CA 1.674 53.663 52.037 -0.079 0.000 0.643 311 A CB -0.982 17.999 19.000 -0.032 0.000 0.806 311 A HN 0.458 nan 8.150 nan 0.000 0.451 312 G N -1.066 107.650 108.800 -0.141 0.000 2.920 312 G HA2 0.271 4.231 3.960 0.000 0.000 0.208 312 G HA3 0.271 4.231 3.960 0.000 0.000 0.208 312 G C 0.548 175.356 174.900 -0.154 0.000 1.159 312 G CA -0.189 44.837 45.100 -0.122 0.000 0.784 312 G HN 0.423 nan 8.290 nan 0.000 0.535 313 I N 1.815 122.254 120.570 -0.220 0.000 2.441 313 I HA 0.281 4.451 4.170 0.000 0.000 0.287 313 I C 0.748 176.796 176.117 -0.114 0.000 1.049 313 I CA -0.710 60.475 61.300 -0.191 0.000 1.381 313 I CB 1.372 39.216 38.000 -0.260 0.000 1.409 313 I HN 0.037 nan 8.210 nan 0.000 0.523 314 A N 4.852 127.624 122.820 -0.080 0.000 2.484 314 A HA 0.471 4.791 4.320 0.000 0.000 0.268 314 A C 1.072 178.622 177.584 -0.057 0.000 1.114 314 A CA 0.717 52.720 52.037 -0.056 0.000 0.780 314 A CB -0.227 18.750 19.000 -0.039 0.000 1.061 314 A HN 1.176 nan 8.150 nan 0.000 0.505 315 G N 1.399 110.167 108.800 -0.053 0.000 2.336 315 G HA2 -0.127 3.833 3.960 0.000 0.000 0.194 315 G HA3 -0.127 3.833 3.960 0.000 0.000 0.194 315 G C 0.086 174.954 174.900 -0.054 0.000 0.999 315 G CA -0.069 44.999 45.100 -0.052 0.000 0.669 315 G HN 1.256 nan 8.290 nan 0.000 0.482 316 V N 2.096 121.971 119.914 -0.064 0.000 2.432 316 V HA 0.392 4.512 4.120 0.000 0.000 0.271 316 V C 1.392 177.462 176.094 -0.041 0.000 1.046 316 V CA 0.645 62.909 62.300 -0.061 0.000 0.945 316 V CB 1.539 33.312 31.823 -0.084 0.000 0.992 316 V HN 0.469 nan 8.190 nan 0.000 0.471 317 E N 3.653 123.838 120.200 -0.025 0.000 2.042 317 E HA 0.231 4.581 4.350 0.000 0.000 0.189 317 E C 0.627 177.225 176.600 -0.002 0.000 0.974 317 E CA 1.067 57.463 56.400 -0.007 0.000 0.806 317 E CB 0.464 30.170 29.700 0.009 0.000 0.769 317 E HN 0.840 nan 8.360 nan 0.000 0.451 318 A N -0.189 122.631 122.820 0.001 0.000 2.612 318 A HA 0.536 4.856 4.320 0.000 0.000 0.293 318 A C -1.565 176.016 177.584 -0.005 0.000 1.075 318 A CA -0.654 51.386 52.037 0.005 0.000 0.680 318 A CB 2.038 21.057 19.000 0.031 0.000 1.279 318 A HN -0.006 nan 8.150 nan 0.000 0.411 319 V N 1.642 121.550 119.914 -0.010 0.000 2.443 319 V HA 0.544 4.664 4.120 0.000 0.000 0.293 319 V C -0.622 175.465 176.094 -0.013 0.000 1.021 319 V CA -0.185 62.105 62.300 -0.018 0.000 0.848 319 V CB 0.938 32.749 31.823 -0.020 0.000 0.998 319 V HN 0.715 nan 8.190 nan 0.000 0.424 320 L N 3.774 124.989 121.223 -0.012 0.000 2.342 320 L HA 0.704 5.044 4.340 0.000 0.000 0.271 320 L C 0.732 177.585 176.870 -0.028 0.000 1.008 320 L CA -0.615 54.215 54.840 -0.017 0.000 0.818 320 L CB 2.475 44.532 42.059 -0.004 0.000 1.296 320 L HN 0.747 nan 8.230 nan 0.000 0.427 321 T N -2.254 112.280 114.554 -0.033 0.000 2.788 321 T HA 0.175 4.525 4.350 0.000 0.000 0.287 321 T C 1.073 175.753 174.700 -0.035 0.000 1.007 321 T CA -0.378 61.700 62.100 -0.036 0.000 1.005 321 T CB 1.302 70.152 68.868 -0.031 0.000 1.012 321 T HN 0.719 nan 8.240 nan 0.000 0.530 322 R N 0.485 120.962 120.500 -0.038 0.000 2.083 322 R HA -0.152 4.188 4.340 0.000 0.000 0.237 322 R C 2.562 178.851 176.300 -0.018 0.000 1.137 322 R CA 2.177 58.260 56.100 -0.028 0.000 0.951 322 R CB -0.842 29.441 30.300 -0.029 0.000 0.851 322 R HN 0.867 nan 8.270 nan 0.000 0.434 323 S N 0.329 116.015 115.700 -0.023 0.000 2.382 323 S HA -0.198 4.272 4.470 0.000 0.000 0.228 323 S C 1.915 176.489 174.600 -0.043 0.000 1.027 323 S CA 1.206 59.390 58.200 -0.026 0.000 0.991 323 S CB -0.326 62.860 63.200 -0.023 0.000 0.823 323 S HN 0.491 nan 8.310 nan 0.000 0.469 324 Q N 1.375 121.142 119.800 -0.055 0.000 2.046 324 Q HA 0.086 4.426 4.340 0.000 0.000 0.200 324 Q C 2.667 178.576 176.000 -0.151 0.000 0.975 324 Q CA 1.324 57.070 55.803 -0.095 0.000 0.836 324 Q CB -0.524 28.160 28.738 -0.089 0.000 0.896 324 Q HN 0.720 nan 8.270 nan 0.000 0.428 325 A N 0.450 123.215 122.820 -0.092 0.000 1.902 325 A HA -0.183 4.137 4.320 0.000 0.000 0.217 325 A C 2.342 179.945 177.584 0.031 0.000 1.181 325 A CA 1.274 53.292 52.037 -0.031 0.000 0.623 325 A CB -0.966 18.130 19.000 0.159 0.000 0.818 325 A HN 0.485 nan 8.150 nan 0.000 0.443 326 C N -1.054 118.261 119.300 0.026 0.000 2.429 326 C HA -0.113 4.347 4.460 0.000 0.000 0.277 326 C C 2.891 177.880 174.990 -0.002 0.000 1.262 326 C CA 1.107 60.144 59.018 0.031 0.000 1.733 326 C CB -1.207 26.538 27.740 0.008 0.000 2.010 326 C HN 0.617 nan 8.230 nan 0.000 0.483 327 Q N 0.300 120.071 119.800 -0.048 0.000 1.993 327 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 327 Q C 2.523 178.464 176.000 -0.099 0.000 0.984 327 Q CA 1.486 57.250 55.803 -0.065 0.000 0.837 327 Q CB -0.431 28.258 28.738 -0.081 0.000 0.902 327 Q HN 0.637 nan 8.270 nan 0.000 0.423 328 R N -0.541 119.825 120.500 -0.224 0.000 2.092 328 R HA -0.113 4.227 4.340 0.000 0.000 0.231 328 R C 1.567 177.707 176.300 -0.266 0.000 1.119 328 R CA 1.263 57.147 56.100 -0.361 0.000 0.970 328 R CB 0.070 29.949 30.300 -0.703 0.000 0.864 328 R HN 0.152 nan 8.270 nan 0.000 0.440 329 F N 0.496 120.455 119.950 0.015 0.000 2.704 329 F HA 0.249 4.776 4.527 -0.000 0.000 0.304 329 F C -0.203 175.601 175.800 0.006 0.000 1.094 329 F CA -0.216 57.793 58.000 0.016 0.000 1.275 329 F CB 0.284 39.290 39.000 0.010 0.000 1.073 329 F HN 0.002 nan 8.300 nan 0.000 0.586 330 E N 1.009 121.295 120.200 0.143 0.000 2.266 330 E HA -0.185 4.165 4.350 0.000 0.000 0.209 330 E C -0.850 175.756 176.600 0.010 0.000 1.286 330 E CA -0.007 56.428 56.400 0.058 0.000 0.677 330 E CB -2.143 27.589 29.700 0.054 0.000 1.173 330 E HN 0.329 nan 8.360 nan 0.000 0.384 331 L N 0.420 121.658 121.223 0.025 0.000 2.322 331 L HA 0.645 4.985 4.340 0.000 0.000 0.269 331 L C -2.035 174.812 176.870 -0.039 0.000 1.012 331 L CA -2.680 52.153 54.840 -0.012 0.000 0.815 331 L CB 1.004 43.097 42.059 0.056 0.000 1.295 331 L HN -0.083 nan 8.230 nan 0.000 0.438 332 P HA 0.118 nan 4.420 nan 0.000 0.282 332 P C -0.199 177.072 177.300 -0.049 0.000 1.262 332 P CA -0.314 62.739 63.100 -0.078 0.000 0.773 332 P CB 0.665 32.290 31.700 -0.125 0.000 0.879 333 E N 2.674 122.857 120.200 -0.029 0.000 2.153 333 E HA -0.194 4.156 4.350 0.000 0.000 0.194 333 E C 0.850 177.455 176.600 0.009 0.000 0.988 333 E CA 1.162 57.559 56.400 -0.005 0.000 0.811 333 E CB -0.345 29.356 29.700 0.002 0.000 0.746 333 E HN 0.558 nan 8.360 nan 0.000 0.466 334 D N 1.051 121.442 120.400 -0.014 0.000 2.363 334 D HA -0.115 4.525 4.640 0.000 0.000 0.220 334 D C 1.271 177.549 176.300 -0.036 0.000 0.994 334 D CA 0.381 54.385 54.000 0.007 0.000 0.890 334 D CB -0.127 40.673 40.800 0.001 0.000 0.906 334 D HN 0.121 nan 8.370 nan 0.000 0.530 335 R N -0.431 119.988 120.500 -0.136 0.000 2.543 335 R HA 0.442 4.782 4.340 0.000 0.000 0.323 335 R C -0.011 176.330 176.300 0.068 0.000 1.002 335 R CA -0.244 55.702 56.100 -0.257 0.000 1.106 335 R CB 1.007 30.906 30.300 -0.668 0.000 1.280 335 R HN 0.137 nan 8.270 nan 0.000 0.549 336 I N -0.233 120.396 120.570 0.098 0.000 2.693 336 I HA 0.369 4.539 4.170 0.000 0.000 0.303 336 I C 0.767 176.865 176.117 -0.031 0.000 1.025 336 I CA -0.870 60.473 61.300 0.072 0.000 1.086 336 I CB 1.983 40.009 38.000 0.043 0.000 1.268 336 I HN 0.048 nan 8.210 nan 0.000 0.440 337 G N 2.054 110.666 108.800 -0.312 0.000 2.621 337 G HA2 0.071 4.031 3.960 0.000 0.000 0.271 337 G HA3 0.071 4.031 3.960 0.000 0.000 0.271 337 G C 0.396 175.023 174.900 -0.454 0.000 1.236 337 G CA -0.224 44.317 45.100 -0.932 0.000 0.958 337 G HN 0.694 nan 8.290 nan 0.000 0.512 338 D N -1.319 118.823 120.400 -0.430 0.000 2.144 338 D HA -0.047 4.593 4.640 0.000 0.000 0.199 338 D C 0.485 176.701 176.300 -0.141 0.000 0.984 338 D CA 1.083 54.976 54.000 -0.179 0.000 0.834 338 D CB 0.140 40.876 40.800 -0.106 0.000 0.955 338 D HN -0.095 nan 8.370 nan 0.000 0.465 339 L N -0.221 120.897 121.223 -0.174 0.000 2.350 339 L HA 0.381 4.721 4.340 0.000 0.000 0.260 339 L C -0.637 176.144 176.870 -0.149 0.000 1.015 339 L CA -1.095 53.674 54.840 -0.118 0.000 0.821 339 L CB 2.554 44.562 42.059 -0.085 0.000 1.370 339 L HN -0.351 nan 8.230 nan 0.000 0.416 340 V N 2.178 122.021 119.914 -0.117 0.000 2.487 340 V HA 0.638 4.758 4.120 0.000 0.000 0.298 340 V C -0.772 175.226 176.094 -0.159 0.000 1.028 340 V CA -0.751 61.444 62.300 -0.175 0.000 0.860 340 V CB 2.186 33.968 31.823 -0.069 0.000 0.991 340 V HN 0.416 nan 8.190 nan 0.000 0.427 341 V N 6.327 126.086 119.914 -0.258 0.000 2.409 341 V HA 0.512 4.632 4.120 0.000 0.000 0.291 341 V C -0.291 175.693 176.094 -0.184 0.000 1.020 341 V CA -0.531 61.666 62.300 -0.171 0.000 0.848 341 V CB 1.686 33.432 31.823 -0.129 0.000 0.990 341 V HN 0.619 nan 8.190 nan 0.000 0.430 342 L N 4.087 125.267 121.223 -0.071 0.000 2.307 342 L HA 0.722 5.062 4.340 0.000 0.000 0.284 342 L C 0.910 177.769 176.870 -0.017 0.000 1.023 342 L CA -0.281 54.550 54.840 -0.016 0.000 0.810 342 L CB 1.729 43.819 42.059 0.052 0.000 1.231 342 L HN 0.789 nan 8.230 nan 0.000 0.423 343 G N 1.983 110.777 108.800 -0.010 0.000 2.504 343 G HA2 0.359 4.319 3.960 0.000 0.000 0.288 343 G HA3 0.359 4.319 3.960 0.000 0.000 0.288 343 G C -0.425 174.470 174.900 -0.007 0.000 1.182 343 G CA -0.390 44.699 45.100 -0.019 0.000 0.894 343 G HN 0.619 nan 8.290 nan 0.000 0.521 344 E N -0.722 119.469 120.200 -0.014 0.000 2.376 344 E HA 0.166 4.516 4.350 0.000 0.000 0.254 344 E C 1.570 178.168 176.600 -0.002 0.000 1.213 344 E CA -0.549 55.847 56.400 -0.007 0.000 0.945 344 E CB 1.129 30.820 29.700 -0.014 0.000 1.057 344 E HN 0.521 nan 8.360 nan 0.000 0.479 345 R N 0.578 121.079 120.500 0.003 0.000 2.191 345 R HA -0.236 4.104 4.340 0.000 0.000 0.248 345 R C 1.339 177.641 176.300 0.004 0.000 1.127 345 R CA 1.907 58.011 56.100 0.007 0.000 0.943 345 R CB -0.314 29.989 30.300 0.005 0.000 0.891 345 R HN 0.468 nan 8.270 nan 0.000 0.439 346 L N 0.229 121.450 121.223 -0.004 0.000 2.791 346 L HA 0.258 4.598 4.340 0.000 0.000 0.239 346 L C -0.252 176.607 176.870 -0.019 0.000 1.203 346 L CA -0.318 54.518 54.840 -0.008 0.000 1.002 346 L CB 0.842 42.895 42.059 -0.010 0.000 1.295 346 L HN 0.061 nan 8.230 nan 0.000 0.504 347 T N 0.771 115.311 114.554 -0.024 0.000 2.887 347 T HA 0.602 4.952 4.350 0.000 0.000 0.288 347 T C -0.272 174.398 174.700 -0.049 0.000 1.021 347 T CA -0.506 61.567 62.100 -0.045 0.000 1.000 347 T CB 2.937 71.774 68.868 -0.051 0.000 1.034 347 T HN -0.005 nan 8.240 nan 0.000 0.467 348 V N 0.506 120.370 119.914 -0.084 0.000 2.864 348 V HA 0.767 4.887 4.120 0.000 0.000 0.314 348 V C -1.057 174.946 176.094 -0.151 0.000 1.073 348 V CA -1.254 60.991 62.300 -0.091 0.000 0.956 348 V CB 1.482 33.251 31.823 -0.091 0.000 1.023 348 V HN 0.788 nan 8.190 nan 0.000 0.435 349 L N 3.444 124.597 121.223 -0.116 0.000 2.296 349 L HA 0.871 5.211 4.340 0.000 0.000 0.286 349 L C 0.756 177.535 176.870 -0.152 0.000 1.023 349 L CA -0.160 54.599 54.840 -0.134 0.000 0.812 349 L CB 1.171 43.195 42.059 -0.058 0.000 1.223 349 L HN 0.985 nan 8.230 nan 0.000 0.421 350 G N 0.810 109.460 108.800 -0.250 0.000 2.887 350 G HA2 0.548 4.508 3.960 0.000 0.000 0.277 350 G HA3 0.548 4.508 3.960 0.000 0.000 0.277 350 G C 0.359 175.390 174.900 0.219 0.000 1.346 350 G CA 0.216 45.224 45.100 -0.154 0.000 1.058 350 G HN 0.629 nan 8.290 nan 0.000 0.535 351 S N -1.015 115.053 115.700 0.614 0.000 2.783 351 S HA 0.610 5.080 4.470 0.000 0.000 0.205 351 S C 0.815 175.673 174.600 0.430 0.000 0.910 351 S CA 0.751 59.199 58.200 0.413 0.000 0.861 351 S CB 0.028 63.392 63.200 0.272 0.000 0.830 351 S HN 1.566 nan 8.310 nan 0.000 0.630 352 A N 0.276 123.333 122.820 0.394 0.000 2.374 352 A HA 0.880 5.200 4.320 0.000 0.000 0.305 352 A C 0.867 178.454 177.584 0.006 0.000 1.053 352 A CA -0.306 51.822 52.037 0.152 0.000 0.726 352 A CB 1.172 20.187 19.000 0.025 0.000 1.229 352 A HN 0.796 nan 8.150 nan 0.000 0.431 353 A N 1.399 123.920 122.820 -0.499 0.000 1.917 353 A HA -0.178 4.142 4.320 0.000 0.000 0.219 353 A C 1.369 178.804 177.584 -0.248 0.000 1.182 353 A CA 2.195 53.780 52.037 -0.754 0.000 0.633 353 A CB -0.540 17.934 19.000 -0.875 0.000 0.819 353 A HN 0.825 nan 8.150 nan 0.000 0.448 354 D N -0.435 119.865 120.400 -0.166 0.000 2.219 354 D HA -0.113 4.527 4.640 0.000 0.000 0.205 354 D C 1.760 178.014 176.300 -0.076 0.000 0.970 354 D CA 1.066 55.009 54.000 -0.096 0.000 0.851 354 D CB -0.206 40.547 40.800 -0.078 0.000 0.943 354 D HN 0.500 nan 8.370 nan 0.000 0.488 355 K N 0.085 120.423 120.400 -0.103 0.000 2.031 355 K HA -0.036 4.284 4.320 0.000 0.000 0.205 355 K C 0.846 177.322 176.600 -0.206 0.000 1.049 355 K CA 0.579 56.759 56.287 -0.179 0.000 0.939 355 K CB 0.061 32.397 32.500 -0.273 0.000 0.717 355 K HN 0.258 nan 8.250 nan 0.000 0.438 356 H N 1.075 120.181 119.070 0.060 0.000 2.803 356 H HA 0.008 4.564 4.556 0.000 0.000 0.330 356 H C -0.702 174.680 175.328 0.090 0.000 1.057 356 H CA 0.227 56.337 56.048 0.104 0.000 1.458 356 H CB 0.865 30.759 29.762 0.220 0.000 1.470 356 H HN 0.171 nan 8.280 nan 0.000 0.560 357 D N 4.063 124.594 120.400 0.218 0.000 2.454 357 D HA 0.074 4.714 4.640 0.000 0.000 0.225 357 D C 0.160 176.615 176.300 0.259 0.000 1.081 357 D CA -0.522 53.588 54.000 0.183 0.000 0.864 357 D CB 0.394 41.278 40.800 0.140 0.000 1.040 357 D HN 0.168 nan 8.370 nan 0.000 0.517 358 L N 2.874 124.218 121.223 0.202 0.000 2.607 358 L HA 0.170 4.510 4.340 0.000 0.000 0.228 358 L C 1.952 178.856 176.870 0.056 0.000 1.123 358 L CA 0.419 55.355 54.840 0.161 0.000 0.890 358 L CB -1.057 41.075 42.059 0.122 0.000 1.103 358 L HN 0.397 nan 8.230 nan 0.000 0.468 359 S N 0.489 116.231 115.700 0.068 0.000 2.382 359 S HA -0.113 4.357 4.470 0.000 0.000 0.228 359 S C 2.033 176.606 174.600 -0.045 0.000 1.027 359 S CA 1.236 59.444 58.200 0.013 0.000 0.991 359 S CB -0.386 62.830 63.200 0.027 0.000 0.823 359 S HN 0.555 nan 8.310 nan 0.000 0.469 360 G N 0.757 109.548 108.800 -0.015 0.000 2.625 360 G HA2 0.013 3.973 3.960 0.000 0.000 0.214 360 G HA3 0.013 3.973 3.960 0.000 0.000 0.214 360 G C 0.409 174.963 174.900 -0.577 0.000 1.132 360 G CA -0.002 45.048 45.100 -0.084 0.000 0.782 360 G HN 0.420 nan 8.290 nan 0.000 0.538 361 L N 2.220 123.052 121.223 -0.651 0.000 2.433 361 L HA 0.161 4.501 4.340 0.000 0.000 0.284 361 L C 2.059 178.765 176.870 -0.275 0.000 1.120 361 L CA -0.028 54.464 54.840 -0.580 0.000 0.879 361 L CB 0.960 42.822 42.059 -0.329 0.000 1.232 361 L HN 0.281 nan 8.230 nan 0.000 0.454 362 T N 0.231 114.646 114.554 -0.232 0.000 3.021 362 T HA 0.058 4.408 4.350 0.000 0.000 0.245 362 T C 0.645 175.284 174.700 -0.102 0.000 1.028 362 T CA 0.536 62.557 62.100 -0.131 0.000 1.139 362 T CB 0.204 69.013 68.868 -0.098 0.000 0.884 362 T HN 0.305 nan 8.240 nan 0.000 0.457 363 V N -0.282 119.562 119.914 -0.116 0.000 2.975 363 V HA 0.741 4.861 4.120 0.000 0.000 0.318 363 V C -2.893 173.152 176.094 -0.081 0.000 1.077 363 V CA -2.881 59.361 62.300 -0.097 0.000 1.000 363 V CB 0.714 32.460 31.823 -0.130 0.000 1.066 363 V HN 0.025 nan 8.190 nan 0.000 0.452 364 P HA 0.225 nan 4.420 nan 0.000 0.265 364 P C -0.450 176.837 177.300 -0.021 0.000 1.193 364 P CA -0.103 62.976 63.100 -0.035 0.000 0.765 364 P CB 0.291 31.977 31.700 -0.024 0.000 0.823 365 L N 4.641 125.861 121.223 -0.005 0.000 2.455 365 L HA 0.128 4.468 4.340 0.000 0.000 0.272 365 L C 0.252 177.150 176.870 0.046 0.000 1.174 365 L CA 0.761 55.617 54.840 0.028 0.000 0.869 365 L CB -0.074 42.001 42.059 0.027 0.000 1.130 365 L HN 0.326 nan 8.230 nan 0.000 0.474 366 R N 4.224 124.783 120.500 0.098 0.000 2.532 366 R HA 0.650 4.990 4.340 0.000 0.000 0.297 366 R C -0.922 175.469 176.300 0.152 0.000 0.984 366 R CA -0.676 55.482 56.100 0.097 0.000 0.884 366 R CB 1.868 32.215 30.300 0.078 0.000 1.182 366 R HN 0.701 nan 8.270 nan 0.000 0.442 367 S N 0.447 116.205 115.700 0.096 0.000 2.880 367 S HA 0.630 5.100 4.470 0.000 0.000 0.308 367 S C -1.597 173.066 174.600 0.105 0.000 1.195 367 S CA -0.586 57.670 58.200 0.094 0.000 0.866 367 S CB 1.070 64.316 63.200 0.077 0.000 1.254 367 S HN 0.873 nan 8.310 nan 0.000 0.571 368 H N -2.658 116.442 119.070 0.049 0.000 2.950 368 H HA 0.757 5.313 4.556 0.000 0.000 0.272 368 H C 0.406 175.758 175.328 0.039 0.000 1.495 368 H CA -0.156 55.882 56.048 -0.017 0.000 1.183 368 H CB 0.690 30.347 29.762 -0.174 0.000 1.867 368 H HN 1.288 nan 8.280 nan 0.000 0.597 369 G N -1.502 107.348 108.800 0.083 0.000 2.380 369 G HA2 0.013 3.973 3.960 0.000 0.000 0.197 369 G HA3 0.013 3.973 3.960 0.000 0.000 0.197 369 G C 0.577 175.327 174.900 -0.250 0.000 1.001 369 G CA 0.027 45.032 45.100 -0.157 0.000 0.668 369 G HN 1.100 nan 8.290 nan 0.000 0.483 370 G N -0.483 108.273 108.800 -0.074 0.000 2.537 370 G HA2 0.563 4.523 3.960 0.000 0.000 0.297 370 G HA3 0.563 4.523 3.960 0.000 0.000 0.297 370 G C 1.156 176.017 174.900 -0.066 0.000 1.310 370 G CA 0.466 45.533 45.100 -0.055 0.000 1.027 370 G HN 0.647 nan 8.290 nan 0.000 0.505 371 V N 0.616 120.510 119.914 -0.032 0.000 2.667 371 V HA -0.130 3.990 4.120 0.000 0.000 0.252 371 V C 2.914 179.020 176.094 0.021 0.000 1.065 371 V CA 2.203 64.501 62.300 -0.003 0.000 1.083 371 V CB -0.190 31.665 31.823 0.054 0.000 0.692 371 V HN 0.794 nan 8.190 nan 0.000 0.468 372 S N -0.019 115.695 115.700 0.024 0.000 2.603 372 S HA -0.060 4.411 4.470 0.000 0.000 0.229 372 S C 1.027 175.655 174.600 0.046 0.000 0.972 372 S CA 0.815 59.034 58.200 0.032 0.000 0.935 372 S CB -0.225 62.992 63.200 0.027 0.000 0.769 372 S HN 0.669 nan 8.310 nan 0.000 0.536 373 E N 0.190 120.421 120.200 0.052 0.000 2.758 373 E HA 0.223 4.573 4.350 0.000 0.000 0.215 373 E C 1.208 177.865 176.600 0.095 0.000 0.985 373 E CA -0.124 56.332 56.400 0.092 0.000 1.102 373 E CB 0.263 30.046 29.700 0.137 0.000 1.042 373 E HN 0.587 nan 8.360 nan 0.000 0.480 374 Q N 0.597 120.432 119.800 0.058 0.000 2.212 374 Q HA 0.028 4.368 4.340 0.000 0.000 0.199 374 Q C 0.164 176.198 176.000 0.057 0.000 0.950 374 Q CA 0.709 56.542 55.803 0.051 0.000 0.863 374 Q CB 0.432 29.190 28.738 0.033 0.000 0.944 374 Q HN -0.152 nan 8.270 nan 0.000 0.465 375 K N 1.561 121.993 120.400 0.052 0.000 2.349 375 K HA 0.162 4.482 4.320 0.000 0.000 0.288 375 K C -0.439 176.191 176.600 0.050 0.000 1.058 375 K CA -0.081 56.232 56.287 0.043 0.000 0.953 375 K CB 0.937 33.458 32.500 0.036 0.000 0.997 375 K HN 0.159 nan 8.250 nan 0.000 0.477 376 V N 0.683 120.622 119.914 0.041 0.000 3.102 376 V HA 0.734 4.854 4.120 0.000 0.000 0.312 376 V C -2.668 173.443 176.094 0.028 0.000 1.135 376 V CA -2.656 59.668 62.300 0.040 0.000 1.022 376 V CB 2.199 34.043 31.823 0.035 0.000 1.056 376 V HN 0.468 nan 8.190 nan 0.000 0.436 377 P HA 0.559 nan 4.420 nan 0.000 0.276 377 P C -1.190 176.098 177.300 -0.021 0.000 1.244 377 P CA -0.324 62.781 63.100 0.008 0.000 0.801 377 P CB 1.076 32.784 31.700 0.013 0.000 1.006 378 L N 2.758 123.966 121.223 -0.024 0.000 2.442 378 L HA 0.448 4.788 4.340 0.000 0.000 0.261 378 L C -0.256 176.556 176.870 -0.097 0.000 1.000 378 L CA 0.100 54.912 54.840 -0.046 0.000 0.882 378 L CB 0.722 42.847 42.059 0.111 0.000 1.207 378 L HN 0.233 nan 8.230 nan 0.000 0.443 379 I N 2.455 122.800 120.570 -0.375 0.000 2.433 379 I HA 0.540 4.710 4.170 0.000 0.000 0.292 379 I C -0.893 174.869 176.117 -0.593 0.000 1.001 379 I CA -0.441 60.673 61.300 -0.311 0.000 1.119 379 I CB 1.556 39.423 38.000 -0.223 0.000 1.289 379 I HN 0.213 nan 8.210 nan 0.000 0.438 380 F N 3.182 123.108 119.950 -0.040 0.000 2.588 380 F HA 0.322 4.849 4.527 -0.000 0.000 0.314 380 F C 0.692 176.518 175.800 0.045 0.000 1.069 380 F CA -1.143 56.865 58.000 0.014 0.000 0.931 380 F CB 1.051 40.078 39.000 0.044 0.000 1.260 380 F HN 0.470 nan 8.300 nan 0.000 0.465 381 N N 1.445 120.354 118.700 0.348 0.000 2.346 381 N HA 0.165 4.905 4.740 0.000 0.000 0.225 381 N C -0.343 175.461 175.510 0.489 0.000 1.144 381 N CA -0.035 53.286 53.050 0.450 0.000 0.837 381 N CB -0.031 38.812 38.487 0.594 0.000 1.069 381 N HN 0.442 nan 8.380 nan 0.000 0.487 382 R N -0.307 120.407 120.500 0.357 0.000 2.752 382 R HA 0.372 4.712 4.340 0.000 0.000 0.271 382 R C -0.535 175.858 176.300 0.154 0.000 1.026 382 R CA -0.623 55.635 56.100 0.263 0.000 0.901 382 R CB 1.301 31.721 30.300 0.201 0.000 1.243 382 R HN 0.073 nan 8.270 nan 0.000 0.463 383 K N 1.245 121.708 120.400 0.106 0.000 2.118 383 K HA 0.468 4.788 4.320 0.000 0.000 0.267 383 K C -0.235 176.362 176.600 -0.006 0.000 0.991 383 K CA -0.810 55.502 56.287 0.042 0.000 0.916 383 K CB 0.893 33.422 32.500 0.048 0.000 1.041 383 K HN 0.130 nan 8.250 nan 0.000 0.455 384 L N 1.072 122.263 121.223 -0.054 0.000 2.319 384 L HA 0.482 4.822 4.340 0.000 0.000 0.267 384 L C -0.478 176.376 176.870 -0.026 0.000 1.011 384 L CA -0.858 53.936 54.840 -0.077 0.000 0.818 384 L CB 1.967 43.898 42.059 -0.213 0.000 1.316 384 L HN 0.515 nan 8.230 nan 0.000 0.432 385 V N -1.772 118.153 119.914 0.018 0.000 3.040 385 V HA 0.973 5.093 4.120 0.000 0.000 0.312 385 V C 0.261 176.422 176.094 0.112 0.000 1.115 385 V CA -0.415 61.907 62.300 0.037 0.000 0.998 385 V CB 1.328 33.165 31.823 0.023 0.000 1.042 385 V HN 1.059 nan 8.190 nan 0.000 0.433 386 G N 1.340 110.189 108.800 0.082 0.000 2.303 386 G HA2 -0.049 3.911 3.960 0.000 0.000 0.260 386 G HA3 -0.049 3.911 3.960 0.000 0.000 0.260 386 G C -0.968 173.971 174.900 0.065 0.000 1.106 386 G CA 0.421 45.593 45.100 0.120 0.000 0.900 386 G HN 0.949 nan 8.290 nan 0.000 0.495 393 L N 3.832 125.012 121.223 -0.071 0.000 2.416 393 L HA 0.398 4.738 4.340 0.000 0.000 0.272 393 L C 0.319 177.107 176.870 -0.136 0.000 1.161 393 L CA 0.473 55.256 54.840 -0.096 0.000 0.845 393 L CB 0.546 42.573 42.059 -0.053 0.000 1.119 393 L HN 0.325 nan 8.230 nan 0.000 0.464 394 R N 2.338 122.686 120.500 -0.254 0.000 2.787 394 R HA 0.312 4.652 4.340 0.000 0.000 0.271 394 R C 0.985 177.131 176.300 -0.256 0.000 0.993 394 R CA -0.712 55.156 56.100 -0.387 0.000 0.993 394 R CB 0.649 30.325 30.300 -1.040 0.000 1.155 394 R HN 0.616 nan 8.270 nan 0.000 0.486 395 N N 1.390 120.022 118.700 -0.114 0.000 2.364 395 N HA -0.161 4.579 4.740 0.000 0.000 0.183 395 N C 1.271 176.826 175.510 0.074 0.000 1.022 395 N CA 1.216 54.277 53.050 0.019 0.000 0.883 395 N CB -0.565 37.978 38.487 0.094 0.000 0.965 395 N HN 0.649 nan 8.380 nan 0.000 0.438 396 F N -0.692 119.315 119.950 0.095 0.000 2.802 396 F HA 0.322 4.849 4.527 0.000 0.000 0.300 396 F C 0.698 176.574 175.800 0.127 0.000 1.168 396 F CA -0.167 57.895 58.000 0.103 0.000 1.433 396 F CB -0.214 38.846 39.000 0.100 0.000 1.115 396 F HN -0.207 nan 8.300 nan 0.000 0.582 397 D N 0.888 121.264 120.400 -0.041 0.000 2.349 397 D HA 0.008 4.648 4.640 0.000 0.000 0.215 397 D C 2.227 178.626 176.300 0.166 0.000 1.016 397 D CA 0.312 54.339 54.000 0.045 0.000 0.870 397 D CB -0.072 40.684 40.800 -0.073 0.000 0.917 397 D HN 0.469 nan 8.370 nan 0.000 0.524 398 I N 0.684 121.365 120.570 0.185 0.000 2.145 398 I HA -0.316 3.854 4.170 0.000 0.000 0.244 398 I C 2.007 178.316 176.117 0.320 0.000 1.075 398 I CA 1.340 62.795 61.300 0.259 0.000 1.332 398 I CB 0.137 38.249 38.000 0.187 0.000 1.033 398 I HN -0.067 nan 8.210 nan 0.000 0.410 399 I N 0.556 121.293 120.570 0.278 0.000 2.252 399 I HA -0.304 3.866 4.170 0.000 0.000 0.245 399 I C 2.184 178.525 176.117 0.373 0.000 1.102 399 I CA 1.932 63.394 61.300 0.269 0.000 1.385 399 I CB -0.668 37.360 38.000 0.047 0.000 1.064 399 I HN 0.406 nan 8.210 nan 0.000 0.414 400 D N 1.257 121.947 120.400 0.483 0.000 2.149 400 D HA -0.189 4.451 4.640 0.000 0.000 0.198 400 D C 2.197 178.764 176.300 0.446 0.000 0.990 400 D CA 1.333 55.650 54.000 0.529 0.000 0.839 400 D CB -0.014 41.017 40.800 0.386 0.000 0.948 400 D HN 0.279 nan 8.370 nan 0.000 0.460 401 L N -0.115 121.310 121.223 0.336 0.000 2.109 401 L HA 0.057 4.397 4.340 0.000 0.000 0.207 401 L C 2.661 179.670 176.870 0.231 0.000 1.086 401 L CA 0.919 55.898 54.840 0.231 0.000 0.760 401 L CB -0.572 41.495 42.059 0.014 0.000 0.910 401 L HN 0.123 nan 8.230 nan 0.000 0.437 402 A N 0.089 123.127 122.820 0.364 0.000 1.969 402 A HA -0.077 4.243 4.320 0.000 0.000 0.218 402 A C 2.181 179.925 177.584 0.267 0.000 1.169 402 A CA 1.236 53.491 52.037 0.364 0.000 0.635 402 A CB -0.367 18.893 19.000 0.433 0.000 0.810 402 A HN 0.374 nan 8.150 nan 0.000 0.445 403 L N -1.177 120.215 121.223 0.281 0.000 2.298 403 L HA 0.068 4.408 4.340 0.000 0.000 0.209 403 L C 1.349 178.306 176.870 0.145 0.000 1.084 403 L CA 0.553 55.530 54.840 0.228 0.000 0.816 403 L CB -0.199 42.018 42.059 0.263 0.000 0.967 403 L HN 0.333 nan 8.230 nan 0.000 0.460 404 N N -1.857 116.918 118.700 0.126 0.000 2.197 404 N HA 0.053 4.793 4.740 0.000 0.000 0.201 404 N C 0.918 176.180 175.510 -0.413 0.000 1.148 404 N CA 0.294 53.281 53.050 -0.106 0.000 0.883 404 N CB 0.533 38.931 38.487 -0.149 0.000 1.012 404 N HN 0.354 nan 8.380 nan 0.000 0.507 405 H N 0.046 119.115 119.070 -0.002 0.000 2.592 405 H HA 0.212 4.768 4.556 -0.000 0.000 0.279 405 H C -0.082 175.204 175.328 -0.069 0.000 1.089 405 H CA -0.470 55.545 56.048 -0.054 0.000 1.150 405 H CB 1.127 30.827 29.762 -0.103 0.000 1.575 405 H HN -0.032 nan 8.280 nan 0.000 0.547 406 L N 1.889 123.123 121.223 0.018 0.000 2.455 406 L HA 0.140 4.480 4.340 0.000 0.000 0.272 406 L C 1.057 177.933 176.870 0.010 0.000 1.174 406 L CA 0.145 54.996 54.840 0.019 0.000 0.869 406 L CB 0.164 42.250 42.059 0.045 0.000 1.130 406 L HN 0.174 nan 8.230 nan 0.000 0.474 407 A N 0.000 122.830 122.820 0.017 0.000 2.254 407 A HA 0.000 4.320 4.320 0.000 0.000 0.244 407 A CA 0.000 52.047 52.037 0.017 0.000 0.836 407 A CB 0.000 19.013 19.000 0.021 0.000 0.831 407 A HN 0.000 nan 8.150 nan 0.000 0.486