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 2b34_1_H DATA FIRST_RESID 8 DATA SEQUENCE ARINPTNSAL FVCDLQEKFA SNIKYFPEII TTSRRLIDAA RILSIPTIVT DATA SEQUENCE EQYPKGLGHT VPTLKEGLAE NTPIFDKTKF SMCIPPTEDT LKKVQNVILV DATA SEQUENCE GIEAHVCVLQ TTYDLLERGL NVHVVVDAVS SRSHTDRHFA FKQMEQAGAI DATA SEQUENCE LTTSEATILG LVGGSDHPKF KEVQKLILTS APDTGLVPLS KL 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.657 177.584 0.122 0.000 1.274 8 A CA 0.000 52.095 52.037 0.096 0.000 0.836 8 A CB 0.000 19.083 19.000 0.138 0.000 0.831 9 R N 2.679 123.217 120.500 0.064 0.000 2.320 9 R HA 0.420 4.760 4.340 -0.000 0.000 0.319 9 R C 0.075 176.361 176.300 -0.023 0.000 0.969 9 R CA -0.554 55.560 56.100 0.023 0.000 0.857 9 R CB 0.508 30.817 30.300 0.014 0.000 1.160 9 R HN 0.909 nan 8.270 nan 0.000 0.491 10 I N 0.577 121.087 120.570 -0.101 0.000 2.648 10 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 10 I C -0.088 175.977 176.117 -0.088 0.000 1.153 10 I CA -0.429 60.774 61.300 -0.161 0.000 1.426 10 I CB 0.390 38.189 38.000 -0.335 0.000 1.381 10 I HN 0.471 nan 8.210 nan 0.000 0.571 11 N N 4.237 122.901 118.700 -0.060 0.000 2.647 11 N HA 0.551 5.291 4.740 -0.000 0.000 0.266 11 N C -2.601 172.898 175.510 -0.019 0.000 1.373 11 N CA -2.135 50.897 53.050 -0.029 0.000 0.807 11 N CB 1.220 39.708 38.487 0.002 0.000 1.513 11 N HN 0.170 nan 8.380 nan 0.000 0.505 12 P HA -0.123 nan 4.420 nan 0.000 0.218 12 P C 0.676 177.990 177.300 0.023 0.000 1.146 12 P CA 1.820 64.929 63.100 0.016 0.000 0.813 12 P CB -0.021 31.707 31.700 0.048 0.000 0.778 13 T N -4.934 109.635 114.554 0.025 0.000 3.086 13 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 13 T C 1.039 175.752 174.700 0.021 0.000 1.074 13 T CA 0.251 62.367 62.100 0.026 0.000 0.988 13 T CB -0.730 68.155 68.868 0.027 0.000 0.988 13 T HN 0.103 nan 8.240 nan 0.000 0.530 14 N N 0.051 118.759 118.700 0.012 0.000 2.170 14 N HA 0.204 4.944 4.740 -0.000 0.000 0.222 14 N C -0.554 174.960 175.510 0.006 0.000 1.218 14 N CA -0.542 52.514 53.050 0.011 0.000 0.889 14 N CB 0.640 39.131 38.487 0.007 0.000 1.083 14 N HN 0.193 nan 8.380 nan 0.000 0.520 15 S N -0.337 115.366 115.700 0.004 0.000 2.599 15 S HA 0.904 5.374 4.470 -0.000 0.000 0.294 15 S C -0.986 173.639 174.600 0.042 0.000 1.094 15 S CA -0.655 57.545 58.200 -0.000 0.000 0.931 15 S CB 1.962 65.134 63.200 -0.047 0.000 1.093 15 S HN 0.469 nan 8.310 nan 0.000 0.488 16 A N 1.131 123.994 122.820 0.072 0.000 2.454 16 A HA 0.820 5.140 4.320 -0.000 0.000 0.302 16 A C -1.475 176.229 177.584 0.201 0.000 1.079 16 A CA -0.637 51.496 52.037 0.160 0.000 0.731 16 A CB 1.090 20.256 19.000 0.276 0.000 1.299 16 A HN 0.681 nan 8.150 nan 0.000 0.413 17 L N 1.297 122.654 121.223 0.225 0.000 2.282 17 L HA 0.770 5.110 4.340 -0.000 0.000 0.288 17 L C -1.709 175.389 176.870 0.380 0.000 1.033 17 L CA -0.182 54.794 54.840 0.226 0.000 0.807 17 L CB 0.455 42.579 42.059 0.107 0.000 1.209 17 L HN 0.492 nan 8.230 nan 0.000 0.423 18 F N 4.775 124.749 119.950 0.040 0.000 2.444 18 F HA 0.524 5.051 4.527 -0.000 0.000 0.342 18 F C -0.226 175.598 175.800 0.039 0.000 1.121 18 F CA -0.755 57.276 58.000 0.051 0.000 0.997 18 F CB 1.959 40.995 39.000 0.059 0.000 1.130 18 F HN 0.108 nan 8.300 nan 0.000 0.454 19 V N 3.585 123.553 119.914 0.090 0.000 2.313 19 V HA 0.184 4.304 4.120 -0.000 0.000 0.278 19 V C -0.357 175.768 176.094 0.052 0.000 1.017 19 V CA -0.794 61.539 62.300 0.055 0.000 0.823 19 V CB 1.280 33.110 31.823 0.011 0.000 1.010 19 V HN 0.855 nan 8.190 nan 0.000 0.443 20 C N 5.760 125.098 119.300 0.064 0.000 2.227 20 C HA 0.357 4.817 4.460 -0.000 0.000 0.333 20 C C 0.709 175.705 174.990 0.009 0.000 1.145 20 C CA -0.483 58.568 59.018 0.056 0.000 1.643 20 C CB -1.770 26.006 27.740 0.061 0.000 2.185 20 C HN 1.018 nan 8.230 nan 0.000 0.497 21 D N 3.361 123.784 120.400 0.038 0.000 2.751 21 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 21 D C 0.008 176.311 176.300 0.004 0.000 1.149 21 D CA 0.849 54.875 54.000 0.042 0.000 0.682 21 D CB -1.076 39.734 40.800 0.016 0.000 1.068 21 D HN 0.663 nan 8.370 nan 0.000 0.429 22 L N 0.610 121.866 121.223 0.055 0.000 2.391 22 L HA 0.075 4.415 4.340 -0.000 0.000 0.249 22 L C 1.107 178.145 176.870 0.280 0.000 1.308 22 L CA 0.266 55.178 54.840 0.119 0.000 1.209 22 L CB -0.164 41.907 42.059 0.020 0.000 1.401 22 L HN -0.051 nan 8.230 nan 0.000 0.416 23 Q N -0.026 120.026 119.800 0.419 0.000 2.205 23 Q HA 0.117 4.457 4.340 -0.000 0.000 0.249 23 Q C 0.733 176.983 176.000 0.417 0.000 0.948 23 Q CA -0.513 55.538 55.803 0.413 0.000 0.895 23 Q CB 1.938 30.917 28.738 0.401 0.000 1.249 23 Q HN 0.226 nan 8.270 nan 0.000 0.458 24 E N 1.142 121.487 120.200 0.240 0.000 2.130 24 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 24 E C 1.385 177.975 176.600 -0.016 0.000 0.998 24 E CA 1.473 57.960 56.400 0.145 0.000 0.806 24 E CB 0.227 29.986 29.700 0.099 0.000 0.738 24 E HN 0.314 nan 8.360 nan 0.000 0.459 25 K N -0.305 120.045 120.400 -0.083 0.000 2.097 25 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 25 K C 1.416 177.803 176.600 -0.355 0.000 1.050 25 K CA 1.125 57.269 56.287 -0.239 0.000 0.938 25 K CB -0.522 31.788 32.500 -0.318 0.000 0.718 25 K HN 0.150 nan 8.250 nan 0.000 0.442 26 F N 0.662 120.430 119.950 -0.303 0.000 2.449 26 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 26 F C 1.976 177.219 175.800 -0.928 0.000 1.092 26 F CA 0.836 58.566 58.000 -0.450 0.000 1.446 26 F CB -0.653 38.194 39.000 -0.255 0.000 1.084 26 F HN 0.077 nan 8.300 nan 0.000 0.567 27 A N -0.365 121.868 122.820 -0.979 0.000 2.076 27 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 27 A C 2.204 179.570 177.584 -0.363 0.000 1.160 27 A CA 1.816 53.292 52.037 -0.935 0.000 0.653 27 A CB -0.847 17.919 19.000 -0.390 0.000 0.801 27 A HN 0.372 nan 8.150 nan 0.000 0.455 28 S N -1.002 114.536 115.700 -0.269 0.000 2.540 28 S HA 0.088 4.558 4.470 -0.000 0.000 0.218 28 S C 0.669 175.200 174.600 -0.115 0.000 0.977 28 S CA 0.406 58.516 58.200 -0.149 0.000 0.918 28 S CB -0.351 62.772 63.200 -0.129 0.000 0.806 28 S HN 0.796 nan 8.310 nan 0.000 0.496 29 N N -0.421 118.212 118.700 -0.113 0.000 2.028 29 N HA 0.222 4.962 4.740 -0.000 0.000 0.230 29 N C -0.472 175.029 175.510 -0.016 0.000 1.354 29 N CA -0.377 52.639 53.050 -0.058 0.000 0.855 29 N CB 0.111 38.570 38.487 -0.047 0.000 1.111 29 N HN 0.210 nan 8.380 nan 0.000 0.480 30 I N 2.411 122.998 120.570 0.028 0.000 2.396 30 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 30 I C 0.218 176.390 176.117 0.092 0.000 1.056 30 I CA -0.542 60.827 61.300 0.115 0.000 1.365 30 I CB 0.649 38.822 38.000 0.289 0.000 1.407 30 I HN 0.100 nan 8.210 nan 0.000 0.509 31 K N 6.710 127.105 120.400 -0.008 0.000 2.472 31 K HA -0.043 4.277 4.320 -0.000 0.000 0.280 31 K C -0.252 176.410 176.600 0.103 0.000 1.028 31 K CA 0.027 56.243 56.287 -0.118 0.000 1.045 31 K CB -0.137 32.203 32.500 -0.266 0.000 0.902 31 K HN 0.433 nan 8.250 nan 0.000 0.478 32 Y N -0.158 120.229 120.300 0.144 0.000 3.929 32 Y HA -0.284 4.266 4.550 -0.000 0.000 0.225 32 Y C 0.977 176.962 175.900 0.141 0.000 1.200 32 Y CA 0.316 58.496 58.100 0.134 0.000 1.791 32 Y CB -2.880 35.651 38.460 0.117 0.000 1.561 32 Y HN 0.671 nan 8.280 nan 0.000 0.657 33 F N 1.465 121.489 119.950 0.123 0.000 2.095 33 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 33 F C -0.252 175.606 175.800 0.097 0.000 1.104 33 F CA 2.023 60.083 58.000 0.100 0.000 1.232 33 F CB -1.047 38.001 39.000 0.081 0.000 0.987 33 F HN 0.024 nan 8.300 nan 0.000 0.475 34 P HA -0.149 nan 4.420 nan 0.000 0.216 34 P C 1.254 178.555 177.300 0.002 0.000 1.153 34 P CA 1.794 64.933 63.100 0.065 0.000 0.848 34 P CB -0.007 31.769 31.700 0.127 0.000 0.787 35 E N -0.652 119.589 120.200 0.069 0.000 2.058 35 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 35 E C 1.891 178.481 176.600 -0.017 0.000 0.997 35 E CA 1.030 57.459 56.400 0.049 0.000 0.801 35 E CB -1.099 28.669 29.700 0.114 0.000 0.746 35 E HN 0.141 nan 8.360 nan 0.000 0.450 36 I N 0.369 120.919 120.570 -0.035 0.000 2.361 36 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 36 I C 1.760 177.770 176.117 -0.178 0.000 1.133 36 I CA 0.816 62.061 61.300 -0.090 0.000 1.413 36 I CB -0.148 37.812 38.000 -0.067 0.000 1.073 36 I HN 0.161 nan 8.210 nan 0.000 0.424 37 I N -0.210 120.192 120.570 -0.281 0.000 2.233 37 I HA -0.231 3.938 4.170 -0.000 0.000 0.243 37 I C 2.424 178.467 176.117 -0.124 0.000 1.093 37 I CA 1.439 62.584 61.300 -0.258 0.000 1.380 37 I CB -1.720 36.086 38.000 -0.324 0.000 1.067 37 I HN 0.202 nan 8.210 nan 0.000 0.413 38 T N 0.759 115.262 114.554 -0.087 0.000 2.635 38 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 38 T C 1.893 176.564 174.700 -0.048 0.000 1.040 38 T CA 2.329 64.400 62.100 -0.049 0.000 1.156 38 T CB -0.449 68.402 68.868 -0.029 0.000 0.863 38 T HN 0.336 nan 8.240 nan 0.000 0.430 39 T N 1.598 116.122 114.554 -0.051 0.000 2.857 39 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 39 T C 2.452 177.127 174.700 -0.043 0.000 1.048 39 T CA 1.145 63.218 62.100 -0.044 0.000 1.139 39 T CB -0.339 68.504 68.868 -0.042 0.000 0.874 39 T HN 0.287 nan 8.240 nan 0.000 0.455 40 S N 1.133 116.802 115.700 -0.052 0.000 2.382 40 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 40 S C 2.111 176.689 174.600 -0.036 0.000 1.027 40 S CA 1.075 59.249 58.200 -0.043 0.000 0.991 40 S CB -0.221 62.944 63.200 -0.058 0.000 0.823 40 S HN 0.297 nan 8.310 nan 0.000 0.469 41 R N 1.811 122.286 120.500 -0.043 0.000 2.115 41 R HA 0.081 4.421 4.340 -0.000 0.000 0.230 41 R C 2.119 178.400 176.300 -0.030 0.000 1.111 41 R CA 1.324 57.403 56.100 -0.034 0.000 0.976 41 R CB -0.367 29.913 30.300 -0.034 0.000 0.870 41 R HN 0.309 nan 8.270 nan 0.000 0.445 42 R N -0.304 120.176 120.500 -0.033 0.000 2.105 42 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 42 R C 2.170 178.451 176.300 -0.032 0.000 1.135 42 R CA 1.741 57.821 56.100 -0.035 0.000 0.967 42 R CB -0.444 29.833 30.300 -0.038 0.000 0.861 42 R HN 0.222 nan 8.270 nan 0.000 0.442 43 L N 0.181 121.388 121.223 -0.026 0.000 2.131 43 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 43 L C 2.240 179.102 176.870 -0.013 0.000 1.087 43 L CA 0.689 55.518 54.840 -0.019 0.000 0.767 43 L CB -0.215 41.838 42.059 -0.010 0.000 0.917 43 L HN 0.110 nan 8.230 nan 0.000 0.441 44 I N 0.025 120.587 120.570 -0.014 0.000 2.151 44 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 44 I C 2.113 178.220 176.117 -0.015 0.000 1.080 44 I CA 1.606 62.898 61.300 -0.013 0.000 1.339 44 I CB -1.103 36.886 38.000 -0.017 0.000 1.039 44 I HN 0.315 nan 8.210 nan 0.000 0.409 45 D N 1.105 121.492 120.400 -0.021 0.000 2.084 45 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 45 D C 2.286 178.572 176.300 -0.023 0.000 0.990 45 D CA 1.745 55.732 54.000 -0.023 0.000 0.826 45 D CB -0.201 40.582 40.800 -0.029 0.000 0.971 45 D HN 0.319 nan 8.370 nan 0.000 0.453 46 A N 1.050 123.854 122.820 -0.028 0.000 1.908 46 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 46 A C 2.312 179.884 177.584 -0.020 0.000 1.181 46 A CA 2.476 54.494 52.037 -0.031 0.000 0.627 46 A CB -0.759 18.218 19.000 -0.040 0.000 0.818 46 A HN 0.250 nan 8.150 nan 0.000 0.445 47 A N -0.502 122.311 122.820 -0.012 0.000 1.902 47 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 47 A C 2.274 179.859 177.584 0.002 0.000 1.181 47 A CA 1.692 53.729 52.037 -0.000 0.000 0.623 47 A CB -0.499 18.506 19.000 0.009 0.000 0.818 47 A HN 0.552 nan 8.150 nan 0.000 0.443 48 R N -0.314 120.184 120.500 -0.004 0.000 2.081 48 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 48 R C 1.938 178.238 176.300 0.001 0.000 1.131 48 R CA 1.707 57.805 56.100 -0.003 0.000 0.960 48 R CB -0.377 29.918 30.300 -0.009 0.000 0.856 48 R HN 0.547 nan 8.270 nan 0.000 0.436 49 I N 0.773 121.341 120.570 -0.002 0.000 2.286 49 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 49 I C 1.616 177.744 176.117 0.019 0.000 1.115 49 I CA 1.146 62.448 61.300 0.004 0.000 1.392 49 I CB 0.041 38.036 38.000 -0.008 0.000 1.065 49 I HN 0.212 nan 8.210 nan 0.000 0.418 50 L N -0.492 120.741 121.223 0.016 0.000 2.607 50 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 50 L C 0.832 177.722 176.870 0.034 0.000 1.123 50 L CA -0.028 54.832 54.840 0.032 0.000 0.890 50 L CB 0.060 42.124 42.059 0.008 0.000 1.103 50 L HN 0.107 nan 8.230 nan 0.000 0.468 51 S N 0.185 115.900 115.700 0.025 0.000 3.586 51 S HA -0.169 4.301 4.470 -0.000 0.000 0.309 51 S C 0.425 175.040 174.600 0.026 0.000 1.195 51 S CA 0.349 58.564 58.200 0.024 0.000 0.895 51 S CB -1.753 61.464 63.200 0.028 0.000 0.983 51 S HN 0.327 nan 8.310 nan 0.000 0.563 52 I N 3.255 123.839 120.570 0.024 0.000 2.452 52 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 52 I C -1.586 174.554 176.117 0.039 0.000 1.079 52 I CA -1.992 59.327 61.300 0.031 0.000 1.387 52 I CB 0.509 38.523 38.000 0.024 0.000 1.404 52 I HN -0.038 nan 8.210 nan 0.000 0.522 53 P HA 0.032 nan 4.420 nan 0.000 0.265 53 P C -0.707 176.635 177.300 0.071 0.000 1.193 53 P CA 0.037 63.172 63.100 0.058 0.000 0.765 53 P CB 0.448 32.195 31.700 0.078 0.000 0.823 54 T N 4.169 118.742 114.554 0.032 0.000 2.824 54 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 54 T C 0.156 174.814 174.700 -0.069 0.000 0.993 54 T CA -0.361 61.743 62.100 0.007 0.000 0.967 54 T CB 0.836 69.700 68.868 -0.007 0.000 0.960 54 T HN 0.236 nan 8.240 nan 0.000 0.441 55 I N 3.003 123.468 120.570 -0.175 0.000 2.406 55 I HA 0.544 4.714 4.170 -0.000 0.000 0.290 55 I C -0.713 175.233 176.117 -0.285 0.000 0.999 55 I CA -1.033 60.072 61.300 -0.325 0.000 1.124 55 I CB 1.884 39.439 38.000 -0.743 0.000 1.289 55 I HN 0.269 nan 8.210 nan 0.000 0.441 56 V N 4.541 124.335 119.914 -0.200 0.000 2.604 56 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 56 V C 0.090 176.149 176.094 -0.057 0.000 1.043 56 V CA -0.490 61.740 62.300 -0.117 0.000 0.888 56 V CB 2.082 33.843 31.823 -0.103 0.000 0.995 56 V HN 0.866 nan 8.190 nan 0.000 0.429 57 T N 1.079 115.645 114.554 0.021 0.000 2.942 57 T HA 0.801 5.151 4.350 -0.000 0.000 0.289 57 T C -0.809 173.953 174.700 0.103 0.000 1.044 57 T CA -0.872 61.285 62.100 0.095 0.000 1.023 57 T CB 2.442 71.390 68.868 0.133 0.000 1.123 57 T HN 0.626 nan 8.240 nan 0.000 0.512 58 E N 0.717 120.997 120.200 0.134 0.000 2.260 58 E HA 0.297 4.647 4.350 -0.000 0.000 0.266 58 E C -1.289 175.414 176.600 0.172 0.000 0.887 58 E CA -0.715 55.779 56.400 0.157 0.000 0.777 58 E CB 2.296 32.093 29.700 0.162 0.000 1.205 58 E HN 0.623 nan 8.360 nan 0.000 0.414 59 Q N 2.535 122.467 119.800 0.220 0.000 2.295 59 Q HA 0.091 4.431 4.340 -0.000 0.000 0.259 59 Q C -1.032 175.141 176.000 0.290 0.000 0.976 59 Q CA -0.188 55.772 55.803 0.262 0.000 0.923 59 Q CB 0.213 29.144 28.738 0.322 0.000 1.185 59 Q HN 0.613 nan 8.270 nan 0.000 0.410 60 Y N 5.237 125.595 120.300 0.097 0.000 2.986 60 Y HA -0.240 4.310 4.550 -0.000 0.000 0.200 60 Y C -1.648 174.255 175.900 0.005 0.000 1.324 60 Y CA 0.503 58.633 58.100 0.049 0.000 0.825 60 Y CB -0.160 38.328 38.460 0.046 0.000 1.251 60 Y HN 0.734 nan 8.280 nan 0.000 0.413 61 P HA -0.204 nan 4.420 nan 0.000 0.225 61 P C 1.373 178.561 177.300 -0.186 0.000 1.148 61 P CA 1.629 64.656 63.100 -0.121 0.000 0.779 61 P CB 0.144 31.767 31.700 -0.129 0.000 0.780 62 K N 0.319 120.639 120.400 -0.133 0.000 2.057 62 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 62 K C 2.130 178.775 176.600 0.075 0.000 1.049 62 K CA 1.920 58.166 56.287 -0.069 0.000 0.931 62 K CB -0.684 31.711 32.500 -0.175 0.000 0.714 62 K HN 0.135 nan 8.250 nan 0.000 0.440 63 G N -0.063 108.899 108.800 0.270 0.000 2.608 63 G HA2 0.035 3.995 3.960 -0.000 0.000 0.210 63 G HA3 0.035 3.995 3.960 -0.000 0.000 0.210 63 G C 1.190 176.085 174.900 -0.009 0.000 1.139 63 G CA -0.163 45.022 45.100 0.143 0.000 0.812 63 G HN 0.177 nan 8.290 nan 0.000 0.529 64 L N 0.578 121.798 121.223 -0.005 0.000 2.640 64 L HA 0.374 4.714 4.340 -0.000 0.000 0.230 64 L C 1.429 178.238 176.870 -0.101 0.000 1.123 64 L CA 0.216 54.980 54.840 -0.126 0.000 0.900 64 L CB -0.152 41.835 42.059 -0.120 0.000 1.146 64 L HN 0.364 nan 8.230 nan 0.000 0.484 65 G N -0.060 108.660 108.800 -0.133 0.000 2.741 65 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.222 65 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.222 65 G C -0.592 174.164 174.900 -0.239 0.000 1.364 65 G CA -0.701 44.278 45.100 -0.201 0.000 0.866 65 G HN 0.210 nan 8.290 nan 0.000 0.555 66 H N -0.415 118.700 119.070 0.075 0.000 2.559 66 H HA 0.537 5.093 4.556 0.000 0.000 0.343 66 H C 0.737 176.128 175.328 0.105 0.000 1.209 66 H CA 0.231 56.326 56.048 0.078 0.000 1.287 66 H CB 0.651 30.440 29.762 0.045 0.000 1.650 66 H HN 0.653 nan 8.280 nan 0.000 0.567 67 T N 1.597 116.293 114.554 0.236 0.000 2.905 67 T HA -0.002 4.348 4.350 -0.000 0.000 0.299 67 T C 0.717 175.508 174.700 0.153 0.000 1.024 67 T CA -0.230 61.970 62.100 0.168 0.000 1.151 67 T CB -0.010 68.918 68.868 0.101 0.000 0.987 67 T HN 0.207 nan 8.240 nan 0.000 0.535 68 V N 7.716 127.729 119.914 0.166 0.000 2.625 68 V HA -0.031 4.089 4.120 -0.000 0.000 0.305 68 V C -1.030 175.115 176.094 0.085 0.000 1.055 68 V CA -0.753 61.635 62.300 0.147 0.000 1.209 68 V CB 0.545 32.465 31.823 0.162 0.000 0.877 68 V HN 0.800 nan 8.190 nan 0.000 0.489 69 P HA -0.115 nan 4.420 nan 0.000 0.216 69 P C 1.656 178.972 177.300 0.025 0.000 1.150 69 P CA 1.392 64.518 63.100 0.043 0.000 0.843 69 P CB -0.011 31.714 31.700 0.042 0.000 0.787 70 T N -0.391 114.179 114.554 0.026 0.000 2.759 70 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 70 T C 1.732 176.431 174.700 -0.001 0.000 1.042 70 T CA 1.109 63.215 62.100 0.010 0.000 1.140 70 T CB -0.896 67.977 68.868 0.008 0.000 0.864 70 T HN 0.099 nan 8.240 nan 0.000 0.455 71 L N 0.321 121.544 121.223 -0.000 0.000 2.056 71 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 71 L C 2.673 179.538 176.870 -0.010 0.000 1.078 71 L CA 1.300 56.135 54.840 -0.009 0.000 0.749 71 L CB -0.487 41.567 42.059 -0.008 0.000 0.901 71 L HN 0.171 nan 8.230 nan 0.000 0.433 72 K N 0.303 120.701 120.400 -0.003 0.000 2.097 72 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 72 K C 1.929 178.518 176.600 -0.018 0.000 1.049 72 K CA 1.346 57.625 56.287 -0.014 0.000 0.933 72 K CB -0.132 32.362 32.500 -0.011 0.000 0.717 72 K HN 0.356 nan 8.250 nan 0.000 0.442 73 E N -0.242 119.951 120.200 -0.011 0.000 2.265 73 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 73 E C 1.874 178.465 176.600 -0.015 0.000 0.996 73 E CA 0.932 57.324 56.400 -0.012 0.000 0.832 73 E CB -0.013 29.683 29.700 -0.007 0.000 0.756 73 E HN 0.457 nan 8.360 nan 0.000 0.491 74 G N 0.262 109.052 108.800 -0.017 0.000 2.887 74 G HA2 0.096 4.056 3.960 -0.000 0.000 0.211 74 G HA3 0.096 4.056 3.960 -0.000 0.000 0.211 74 G C 0.576 175.464 174.900 -0.020 0.000 1.152 74 G CA -0.318 44.771 45.100 -0.018 0.000 0.769 74 G HN -0.020 nan 8.290 nan 0.000 0.541 75 L N 1.329 122.538 121.223 -0.025 0.000 2.439 75 L HA 0.466 4.806 4.340 -0.000 0.000 0.269 75 L C 1.128 177.981 176.870 -0.028 0.000 1.179 75 L CA -0.787 54.035 54.840 -0.030 0.000 0.828 75 L CB 0.824 42.858 42.059 -0.042 0.000 1.106 75 L HN 0.106 nan 8.230 nan 0.000 0.467 76 A N 1.997 124.801 122.820 -0.027 0.000 2.466 76 A HA 0.046 4.366 4.320 -0.000 0.000 0.238 76 A C 1.144 178.710 177.584 -0.031 0.000 1.074 76 A CA -0.126 51.898 52.037 -0.023 0.000 0.774 76 A CB 0.102 19.092 19.000 -0.017 0.000 1.015 76 A HN 0.936 nan 8.150 nan 0.000 0.498 77 E N 0.699 120.884 120.200 -0.026 0.000 2.130 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 77 E C 0.054 176.632 176.600 -0.038 0.000 0.998 77 E CA 1.361 57.743 56.400 -0.030 0.000 0.806 77 E CB -0.029 29.658 29.700 -0.022 0.000 0.738 77 E HN 0.619 nan 8.360 nan 0.000 0.459 78 N N 0.978 119.657 118.700 -0.035 0.000 2.635 78 N HA 0.069 4.809 4.740 -0.000 0.000 0.307 78 N C -1.173 174.303 175.510 -0.056 0.000 1.433 78 N CA 0.142 53.167 53.050 -0.042 0.000 0.973 78 N CB 1.166 39.637 38.487 -0.026 0.000 1.304 78 N HN -0.094 nan 8.380 nan 0.000 0.507 79 T N 2.847 117.357 114.554 -0.074 0.000 2.794 79 T HA 0.261 4.611 4.350 -0.000 0.000 0.296 79 T C -2.074 172.521 174.700 -0.175 0.000 0.949 79 T CA -0.896 61.144 62.100 -0.100 0.000 1.101 79 T CB 1.298 70.114 68.868 -0.087 0.000 0.905 79 T HN 0.169 nan 8.240 nan 0.000 0.516 80 P HA 0.442 nan 4.420 nan 0.000 0.279 80 P C -0.913 175.971 177.300 -0.693 0.000 1.239 80 P CA -0.452 62.341 63.100 -0.511 0.000 0.789 80 P CB 0.786 32.133 31.700 -0.587 0.000 0.933 81 I N 3.153 123.302 120.570 -0.702 0.000 2.410 81 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 81 I C -0.447 175.356 176.117 -0.524 0.000 1.009 81 I CA -0.710 60.283 61.300 -0.512 0.000 1.111 81 I CB 0.868 38.732 38.000 -0.226 0.000 1.262 81 I HN 0.117 nan 8.210 nan 0.000 0.443 82 F N 4.295 124.231 119.950 -0.023 0.000 2.469 82 F HA 0.361 4.888 4.527 0.000 0.000 0.332 82 F C 0.510 176.319 175.800 0.015 0.000 1.103 82 F CA -1.097 56.897 58.000 -0.010 0.000 0.979 82 F CB 1.029 40.014 39.000 -0.024 0.000 1.137 82 F HN 0.436 nan 8.300 nan 0.000 0.463 83 D N 2.413 122.933 120.400 0.200 0.000 2.253 83 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 83 D C -0.989 175.381 176.300 0.117 0.000 1.049 83 D CA -0.598 53.482 54.000 0.133 0.000 0.929 83 D CB 2.161 43.010 40.800 0.082 0.000 1.176 83 D HN 0.757 nan 8.370 nan 0.000 0.437 84 K N -1.373 119.090 120.400 0.104 0.000 2.536 84 K HA 0.420 4.740 4.320 -0.000 0.000 0.269 84 K C -0.078 176.578 176.600 0.094 0.000 0.965 84 K CA -0.868 55.470 56.287 0.085 0.000 0.860 84 K CB 1.530 34.088 32.500 0.097 0.000 1.423 84 K HN 0.391 nan 8.250 nan 0.000 0.438 85 T N -2.687 111.899 114.554 0.052 0.000 2.971 85 T HA 0.110 4.460 4.350 -0.000 0.000 0.252 85 T C 0.419 175.057 174.700 -0.103 0.000 1.022 85 T CA -0.013 62.113 62.100 0.042 0.000 0.980 85 T CB 0.145 69.037 68.868 0.040 0.000 1.044 85 T HN 0.494 nan 8.240 nan 0.000 0.501 86 K N 0.471 120.818 120.400 -0.089 0.000 2.326 86 K HA 0.261 4.581 4.320 -0.000 0.000 0.275 86 K C 0.124 176.702 176.600 -0.038 0.000 1.018 86 K CA -0.551 55.642 56.287 -0.158 0.000 0.962 86 K CB 0.362 32.829 32.500 -0.054 0.000 0.953 86 K HN -0.018 nan 8.250 nan 0.000 0.475 87 F N 0.756 120.737 119.950 0.051 0.000 2.146 87 F HA -0.086 4.441 4.527 0.000 0.000 0.298 87 F C 1.736 177.563 175.800 0.045 0.000 1.096 87 F CA 0.556 58.580 58.000 0.040 0.000 1.275 87 F CB -0.731 38.278 39.000 0.015 0.000 1.008 87 F HN 0.390 nan 8.300 nan 0.000 0.480 88 S N 0.436 116.268 115.700 0.220 0.000 2.549 88 S HA 0.071 4.541 4.470 -0.000 0.000 0.283 88 S C 1.167 175.857 174.600 0.151 0.000 1.320 88 S CA -0.512 57.785 58.200 0.162 0.000 1.058 88 S CB 0.487 63.767 63.200 0.133 0.000 0.882 88 S HN 0.242 nan 8.310 nan 0.000 0.498 89 M N 3.062 122.771 119.600 0.182 0.000 2.549 89 M HA 0.001 4.481 4.480 -0.000 0.000 0.260 89 M C 0.722 177.142 176.300 0.200 0.000 1.076 89 M CA 0.321 55.746 55.300 0.208 0.000 1.090 89 M CB -0.428 32.366 32.600 0.324 0.000 1.418 89 M HN 0.547 nan 8.290 nan 0.000 0.486 90 C N 3.422 122.825 119.300 0.172 0.000 2.645 90 C HA 0.298 4.758 4.460 -0.000 0.000 0.451 90 C C 0.915 175.938 174.990 0.055 0.000 1.018 90 C CA -1.277 57.819 59.018 0.131 0.000 1.180 90 C CB -2.589 25.214 27.740 0.105 0.000 1.563 90 C HN 0.339 nan 8.230 nan 0.000 0.551 91 I N -0.638 119.936 120.570 0.006 0.000 2.822 91 I HA 0.459 4.629 4.170 -0.000 0.000 0.312 91 I C -1.880 174.173 176.117 -0.108 0.000 1.011 91 I CA -2.551 58.715 61.300 -0.057 0.000 1.105 91 I CB 0.618 38.566 38.000 -0.088 0.000 1.291 91 I HN -0.047 nan 8.210 nan 0.000 0.474 92 P HA -0.120 nan 4.420 nan 0.000 0.217 92 P C -1.463 175.731 177.300 -0.177 0.000 1.158 92 P CA 2.151 65.187 63.100 -0.107 0.000 0.887 92 P CB -1.342 30.307 31.700 -0.085 0.000 0.792 93 P HA -0.116 nan 4.420 nan 0.000 0.223 93 P C 1.265 178.277 177.300 -0.480 0.000 1.144 93 P CA 1.713 64.498 63.100 -0.525 0.000 0.783 93 P CB -0.864 30.147 31.700 -1.147 0.000 0.771 94 T N -4.543 109.804 114.554 -0.345 0.000 3.081 94 T HA 0.055 4.405 4.350 -0.000 0.000 0.255 94 T C 1.528 176.258 174.700 0.050 0.000 1.113 94 T CA 0.241 62.288 62.100 -0.089 0.000 1.082 94 T CB -0.410 68.481 68.868 0.039 0.000 0.939 94 T HN 0.033 nan 8.240 nan 0.000 0.506 95 E N 2.080 122.279 120.200 -0.001 0.000 2.077 95 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 95 E C 1.720 178.347 176.600 0.044 0.000 0.989 95 E CA 1.276 57.694 56.400 0.029 0.000 0.800 95 E CB -0.300 29.401 29.700 0.002 0.000 0.746 95 E HN 0.577 nan 8.360 nan 0.000 0.452 96 D N 0.312 120.732 120.400 0.034 0.000 2.149 96 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 96 D C 1.886 178.228 176.300 0.069 0.000 0.990 96 D CA 1.362 55.389 54.000 0.045 0.000 0.839 96 D CB -0.350 40.475 40.800 0.041 0.000 0.948 96 D HN 0.157 nan 8.370 nan 0.000 0.460 97 T N 1.056 115.671 114.554 0.101 0.000 2.770 97 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 97 T C 2.248 177.030 174.700 0.138 0.000 1.039 97 T CA 0.357 62.538 62.100 0.135 0.000 1.142 97 T CB -0.200 68.783 68.868 0.192 0.000 0.868 97 T HN 0.119 nan 8.240 nan 0.000 0.435 98 L N 0.556 121.868 121.223 0.148 0.000 2.131 98 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 98 L C 2.440 179.344 176.870 0.056 0.000 1.092 98 L CA 1.336 56.235 54.840 0.099 0.000 0.759 98 L CB -0.507 41.604 42.059 0.088 0.000 0.903 98 L HN 0.247 nan 8.230 nan 0.000 0.435 99 K N 0.106 120.538 120.400 0.053 0.000 2.365 99 K HA -0.106 4.214 4.320 -0.000 0.000 0.199 99 K C 1.745 178.366 176.600 0.036 0.000 1.045 99 K CA 0.793 57.102 56.287 0.037 0.000 0.962 99 K CB 0.084 32.604 32.500 0.032 0.000 0.759 99 K HN 0.265 nan 8.250 nan 0.000 0.469 100 K N 0.409 120.837 120.400 0.047 0.000 2.361 100 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 100 K C 0.337 176.961 176.600 0.041 0.000 1.032 100 K CA 0.083 56.396 56.287 0.043 0.000 1.048 100 K CB 0.811 33.341 32.500 0.050 0.000 0.842 100 K HN -0.005 nan 8.250 nan 0.000 0.526 101 V N -2.147 117.793 119.914 0.043 0.000 3.074 101 V HA 0.336 4.456 4.120 -0.000 0.000 0.314 101 V C -0.182 175.926 176.094 0.023 0.000 1.117 101 V CA -0.903 61.418 62.300 0.035 0.000 1.014 101 V CB 2.079 33.930 31.823 0.046 0.000 1.057 101 V HN -0.175 nan 8.190 nan 0.000 0.438 102 Q N 0.405 120.217 119.800 0.020 0.000 2.316 102 Q HA 0.429 4.769 4.340 -0.000 0.000 0.235 102 Q C -0.052 175.967 176.000 0.032 0.000 0.863 102 Q CA 0.378 56.194 55.803 0.021 0.000 0.939 102 Q CB 0.461 29.214 28.738 0.025 0.000 1.108 102 Q HN 0.828 nan 8.270 nan 0.000 0.522 103 N N -0.099 118.620 118.700 0.031 0.000 2.269 103 N HA 0.435 5.175 4.740 -0.000 0.000 0.304 103 N C -1.380 174.139 175.510 0.015 0.000 1.072 103 N CA -0.373 52.718 53.050 0.068 0.000 0.802 103 N CB 2.903 41.408 38.487 0.030 0.000 1.348 103 N HN -0.207 nan 8.380 nan 0.000 0.484 104 V N 2.710 122.638 119.914 0.023 0.000 2.409 104 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 104 V C 0.148 176.266 176.094 0.040 0.000 1.020 104 V CA -0.698 61.555 62.300 -0.078 0.000 0.848 104 V CB 1.505 33.106 31.823 -0.371 0.000 0.990 104 V HN 0.524 nan 8.190 nan 0.000 0.430 105 I N 5.878 126.475 120.570 0.046 0.000 2.325 105 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 105 I C -0.552 175.623 176.117 0.096 0.000 1.019 105 I CA -0.315 61.027 61.300 0.070 0.000 1.302 105 I CB 1.223 39.240 38.000 0.029 0.000 1.401 105 I HN 0.345 nan 8.210 nan 0.000 0.485 106 L N 9.439 130.715 121.223 0.088 0.000 2.319 106 L HA 0.613 4.953 4.340 -0.000 0.000 0.281 106 L C -0.315 176.608 176.870 0.089 0.000 1.005 106 L CA -0.476 54.427 54.840 0.105 0.000 0.828 106 L CB 1.513 43.617 42.059 0.075 0.000 1.227 106 L HN 0.417 nan 8.230 nan 0.000 0.415 107 V N 2.621 122.591 119.914 0.093 0.000 3.019 107 V HA 1.137 5.257 4.120 -0.000 0.000 0.317 107 V C 0.111 176.239 176.094 0.056 0.000 1.094 107 V CA 0.181 62.519 62.300 0.063 0.000 1.000 107 V CB 1.128 32.972 31.823 0.034 0.000 1.060 107 V HN 1.279 nan 8.190 nan 0.000 0.443 108 G N 1.705 110.523 108.800 0.029 0.000 2.316 108 G HA2 0.244 4.204 3.960 -0.000 0.000 0.349 108 G HA3 0.244 4.204 3.960 -0.000 0.000 0.349 108 G C -1.165 173.720 174.900 -0.025 0.000 1.274 108 G CA -0.336 44.761 45.100 -0.004 0.000 1.018 108 G HN 2.035 nan 8.290 nan 0.000 0.486 109 I N -3.856 116.655 120.570 -0.097 0.000 3.108 109 I HA 0.888 5.058 4.170 -0.000 0.000 0.312 109 I C -0.104 175.878 176.117 -0.227 0.000 1.095 109 I CA -0.776 60.428 61.300 -0.160 0.000 1.000 109 I CB 2.209 40.067 38.000 -0.236 0.000 1.229 109 I HN 0.684 nan 8.210 nan 0.000 0.454 110 E N 1.395 121.469 120.200 -0.210 0.000 2.267 110 E HA -0.196 4.154 4.350 -0.000 0.000 0.229 110 E C 0.806 177.285 176.600 -0.202 0.000 1.193 110 E CA 0.741 56.989 56.400 -0.254 0.000 0.695 110 E CB -1.403 28.109 29.700 -0.313 0.000 1.219 110 E HN 0.933 nan 8.360 nan 0.000 0.391 111 A N 1.230 124.008 122.820 -0.071 0.000 1.917 111 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 111 A C 1.771 179.303 177.584 -0.087 0.000 1.182 111 A CA 2.103 54.093 52.037 -0.078 0.000 0.633 111 A CB -0.712 18.186 19.000 -0.170 0.000 0.819 111 A HN 0.649 nan 8.150 nan 0.000 0.448 112 H N -2.089 116.876 119.070 -0.174 0.000 2.539 112 H HA 0.339 4.895 4.556 -0.000 0.000 0.269 112 H C 1.057 176.299 175.328 -0.143 0.000 0.980 112 H CA 1.000 56.961 56.048 -0.146 0.000 1.152 112 H CB -0.592 29.106 29.762 -0.107 0.000 1.407 112 H HN 0.292 nan 8.280 nan 0.000 0.564 113 V N -0.152 119.427 119.914 -0.559 0.000 4.535 113 V HA -0.048 4.072 4.120 -0.000 0.000 0.173 113 V C 2.458 178.386 176.094 -0.277 0.000 1.036 113 V CA 0.486 62.466 62.300 -0.534 0.000 1.412 113 V CB -0.512 30.817 31.823 -0.823 0.000 1.991 113 V HN 0.367 nan 8.190 nan 0.000 0.469 114 C N 0.619 119.777 119.300 -0.237 0.000 2.425 114 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 114 C C 2.772 177.754 174.990 -0.013 0.000 1.280 114 C CA 0.976 59.975 59.018 -0.032 0.000 1.744 114 C CB -0.679 27.066 27.740 0.008 0.000 1.989 114 C HN 0.503 nan 8.230 nan 0.000 0.491 115 V N 0.661 120.539 119.914 -0.061 0.000 2.379 115 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 115 V C 2.321 178.372 176.094 -0.072 0.000 1.044 115 V CA 1.801 64.083 62.300 -0.029 0.000 1.036 115 V CB -0.735 31.078 31.823 -0.018 0.000 0.664 115 V HN 0.497 nan 8.190 nan 0.000 0.453 116 L N 0.028 121.166 121.223 -0.142 0.000 2.027 116 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 116 L C 2.496 179.173 176.870 -0.322 0.000 1.074 116 L CA 1.920 56.595 54.840 -0.276 0.000 0.745 116 L CB -0.740 41.148 42.059 -0.286 0.000 0.898 116 L HN 0.233 nan 8.230 nan 0.000 0.433 117 Q N -0.734 118.992 119.800 -0.124 0.000 2.119 117 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 117 Q C 2.187 178.230 176.000 0.071 0.000 0.972 117 Q CA 2.024 57.846 55.803 0.032 0.000 0.847 117 Q CB -0.891 27.930 28.738 0.137 0.000 0.903 117 Q HN 0.543 nan 8.270 nan 0.000 0.433 118 T N 0.933 115.518 114.554 0.052 0.000 2.684 118 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 118 T C 1.910 176.630 174.700 0.034 0.000 1.036 118 T CA 1.945 64.089 62.100 0.074 0.000 1.148 118 T CB -0.416 68.514 68.868 0.104 0.000 0.863 118 T HN 0.338 nan 8.240 nan 0.000 0.436 119 T N 1.177 115.720 114.554 -0.018 0.000 2.684 119 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 119 T C 1.717 176.465 174.700 0.080 0.000 1.036 119 T CA 1.245 63.330 62.100 -0.025 0.000 1.148 119 T CB -0.511 68.303 68.868 -0.090 0.000 0.863 119 T HN 0.314 nan 8.240 nan 0.000 0.436 120 Y N 1.911 122.222 120.300 0.018 0.000 2.128 120 Y HA -0.109 4.441 4.550 0.000 0.000 0.284 120 Y C 2.466 178.372 175.900 0.010 0.000 1.154 120 Y CA 0.365 58.475 58.100 0.016 0.000 1.149 120 Y CB -0.979 37.498 38.460 0.028 0.000 0.976 120 Y HN 0.223 nan 8.280 nan 0.000 0.505 121 D N -0.331 120.180 120.400 0.185 0.000 2.117 121 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 121 D C 2.410 178.744 176.300 0.057 0.000 0.987 121 D CA 1.100 55.161 54.000 0.102 0.000 0.829 121 D CB -0.492 40.363 40.800 0.092 0.000 0.961 121 D HN 0.264 nan 8.370 nan 0.000 0.460 122 L N 0.042 121.285 121.223 0.033 0.000 2.027 122 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 122 L C 2.548 179.416 176.870 -0.003 0.000 1.074 122 L CA 0.637 55.465 54.840 -0.019 0.000 0.745 122 L CB -0.385 41.621 42.059 -0.089 0.000 0.898 122 L HN 0.027 nan 8.230 nan 0.000 0.433 123 L N -0.423 120.815 121.223 0.026 0.000 2.083 123 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 123 L C 2.564 179.447 176.870 0.021 0.000 1.083 123 L CA 1.192 56.048 54.840 0.027 0.000 0.752 123 L CB -0.432 41.664 42.059 0.062 0.000 0.899 123 L HN 0.297 nan 8.230 nan 0.000 0.433 124 E N 0.232 120.450 120.200 0.031 0.000 2.085 124 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 124 E C 2.275 178.880 176.600 0.008 0.000 0.994 124 E CA 1.195 57.604 56.400 0.014 0.000 0.801 124 E CB 0.111 29.823 29.700 0.020 0.000 0.743 124 E HN 0.328 nan 8.360 nan 0.000 0.453 125 R N -1.586 118.920 120.500 0.011 0.000 2.235 125 R HA 0.019 4.359 4.340 -0.000 0.000 0.213 125 R C 1.244 177.546 176.300 0.002 0.000 1.059 125 R CA 0.676 56.780 56.100 0.006 0.000 0.997 125 R CB 0.410 30.714 30.300 0.007 0.000 0.884 125 R HN 0.333 nan 8.270 nan 0.000 0.462 126 G N -0.146 108.654 108.800 0.000 0.000 2.184 126 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 126 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 126 G C -0.031 174.867 174.900 -0.003 0.000 0.995 126 G CA -0.624 44.475 45.100 -0.001 0.000 0.651 126 G HN 0.077 nan 8.290 nan 0.000 0.511 127 L N 0.882 122.098 121.223 -0.011 0.000 2.395 127 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 127 L C 0.533 177.391 176.870 -0.019 0.000 1.133 127 L CA -0.802 54.028 54.840 -0.017 0.000 0.812 127 L CB 0.704 42.735 42.059 -0.047 0.000 1.125 127 L HN 0.209 nan 8.230 nan 0.000 0.452 128 N N 0.754 119.454 118.700 0.000 0.000 2.472 128 N HA 0.363 5.103 4.740 -0.000 0.000 0.277 128 N C -1.174 174.312 175.510 -0.039 0.000 1.081 128 N CA -0.526 52.507 53.050 -0.028 0.000 0.973 128 N CB 1.520 40.029 38.487 0.037 0.000 1.105 128 N HN 0.167 nan 8.380 nan 0.000 0.470 129 V N 2.368 122.189 119.914 -0.156 0.000 2.384 129 V HA 0.212 4.332 4.120 -0.000 0.000 0.287 129 V C -0.798 175.150 176.094 -0.244 0.000 1.020 129 V CA -0.747 61.487 62.300 -0.109 0.000 0.850 129 V CB 0.756 32.533 31.823 -0.077 0.000 0.987 129 V HN 0.726 nan 8.190 nan 0.000 0.436 130 H N 2.754 121.799 119.070 -0.041 0.000 2.661 130 H HA 0.498 5.054 4.556 0.000 0.000 0.290 130 H C -0.343 174.965 175.328 -0.033 0.000 1.082 130 H CA -0.499 55.527 56.048 -0.037 0.000 1.234 130 H CB 1.320 31.061 29.762 -0.034 0.000 1.387 130 H HN 0.427 nan 8.280 nan 0.000 0.476 131 V N 4.500 124.427 119.914 0.020 0.000 2.432 131 V HA 0.062 4.182 4.120 -0.000 0.000 0.271 131 V C 0.249 176.322 176.094 -0.036 0.000 1.046 131 V CA -0.698 61.609 62.300 0.012 0.000 0.945 131 V CB 1.133 32.970 31.823 0.023 0.000 0.992 131 V HN 0.520 nan 8.190 nan 0.000 0.471 132 V N 6.889 126.799 119.914 -0.007 0.000 2.313 132 V HA 0.022 4.142 4.120 -0.000 0.000 0.252 132 V C 1.371 177.423 176.094 -0.070 0.000 1.112 132 V CA 0.309 62.586 62.300 -0.040 0.000 0.984 132 V CB 0.719 32.537 31.823 -0.008 0.000 1.157 132 V HN 0.883 nan 8.190 nan 0.000 0.493 133 V N 1.513 121.294 119.914 -0.222 0.000 2.490 133 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 133 V C 1.702 177.734 176.094 -0.104 0.000 1.061 133 V CA 1.961 64.024 62.300 -0.396 0.000 1.064 133 V CB -0.595 30.686 31.823 -0.903 0.000 0.670 133 V HN 0.856 nan 8.190 nan 0.000 0.461 134 D N 1.032 121.376 120.400 -0.094 0.000 2.336 134 D HA 0.266 4.906 4.640 -0.000 0.000 0.229 134 D C 1.133 177.421 176.300 -0.020 0.000 1.061 134 D CA 0.902 54.868 54.000 -0.056 0.000 0.875 134 D CB 0.377 41.128 40.800 -0.080 0.000 0.904 134 D HN 0.661 nan 8.370 nan 0.000 0.525 135 A N -0.177 122.648 122.820 0.009 0.000 2.624 135 A HA 0.451 4.771 4.320 -0.000 0.000 0.287 135 A C -0.278 177.338 177.584 0.054 0.000 1.087 135 A CA -0.355 51.690 52.037 0.012 0.000 0.964 135 A CB 0.832 19.828 19.000 -0.007 0.000 1.231 135 A HN 0.070 nan 8.150 nan 0.000 0.551 136 V N 0.015 120.010 119.914 0.135 0.000 2.638 136 V HA 0.782 4.902 4.120 -0.000 0.000 0.306 136 V C -0.179 176.053 176.094 0.231 0.000 1.052 136 V CA -0.209 62.207 62.300 0.193 0.000 0.885 136 V CB 1.630 33.638 31.823 0.308 0.000 0.999 136 V HN 0.336 nan 8.190 nan 0.000 0.424 137 S N 2.802 118.575 115.700 0.122 0.000 2.688 137 S HA 0.881 5.351 4.470 -0.000 0.000 0.275 137 S C -0.950 173.684 174.600 0.057 0.000 1.175 137 S CA -0.313 57.956 58.200 0.114 0.000 0.818 137 S CB 2.354 65.672 63.200 0.197 0.000 1.157 137 S HN 0.741 nan 8.310 nan 0.000 0.482 138 S N 0.181 115.917 115.700 0.060 0.000 2.697 138 S HA 0.479 4.949 4.470 -0.000 0.000 0.289 138 S C 0.590 175.205 174.600 0.026 0.000 1.149 138 S CA -0.835 57.404 58.200 0.066 0.000 0.850 138 S CB 1.620 64.840 63.200 0.033 0.000 1.151 138 S HN 0.745 nan 8.310 nan 0.000 0.491 139 R N 0.847 121.368 120.500 0.036 0.000 2.092 139 R HA 0.060 4.400 4.340 -0.000 0.000 0.231 139 R C 0.705 176.925 176.300 -0.132 0.000 1.119 139 R CA 1.171 57.256 56.100 -0.025 0.000 0.970 139 R CB -0.149 30.164 30.300 0.022 0.000 0.864 139 R HN 0.476 nan 8.270 nan 0.000 0.440 140 S N -0.563 115.052 115.700 -0.143 0.000 2.462 140 S HA 0.128 4.598 4.470 -0.000 0.000 0.294 140 S C 0.259 174.783 174.600 -0.126 0.000 1.144 140 S CA -0.659 57.442 58.200 -0.165 0.000 1.088 140 S CB 1.049 64.158 63.200 -0.151 0.000 1.009 140 S HN 0.420 nan 8.310 nan 0.000 0.484 141 H N 2.748 121.816 119.070 -0.004 0.000 2.387 141 H HA -0.080 4.476 4.556 0.000 0.000 0.299 141 H C 1.921 177.273 175.328 0.041 0.000 1.099 141 H CA 2.315 58.384 56.048 0.036 0.000 1.315 141 H CB 0.101 29.891 29.762 0.046 0.000 1.380 141 H HN 0.596 nan 8.280 nan 0.000 0.513 142 T N 0.114 114.757 114.554 0.147 0.000 2.770 142 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 142 T C 1.422 176.225 174.700 0.173 0.000 1.039 142 T CA 1.335 63.549 62.100 0.190 0.000 1.142 142 T CB -0.215 68.736 68.868 0.138 0.000 0.868 142 T HN 0.353 nan 8.240 nan 0.000 0.435 143 D N 0.857 121.219 120.400 -0.064 0.000 2.123 143 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 143 D C 2.221 178.406 176.300 -0.193 0.000 0.992 143 D CA 0.944 54.770 54.000 -0.289 0.000 0.833 143 D CB -0.267 39.977 40.800 -0.926 0.000 0.954 143 D HN 0.281 nan 8.370 nan 0.000 0.455 144 R N -0.162 120.241 120.500 -0.162 0.000 2.066 144 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 144 R C 2.372 178.443 176.300 -0.381 0.000 1.131 144 R CA 1.142 57.068 56.100 -0.290 0.000 0.955 144 R CB -0.325 29.885 30.300 -0.149 0.000 0.851 144 R HN 0.341 nan 8.270 nan 0.000 0.432 145 H N -0.505 118.467 119.070 -0.163 0.000 2.319 145 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 145 H C 1.505 176.682 175.328 -0.252 0.000 1.092 145 H CA 2.195 58.151 56.048 -0.154 0.000 1.302 145 H CB -0.110 29.551 29.762 -0.168 0.000 1.373 145 H HN 0.218 nan 8.280 nan 0.000 0.497 146 F N 0.240 120.191 119.950 0.002 0.000 2.615 146 F HA 0.123 4.650 4.527 0.000 0.000 0.297 146 F C 2.728 178.492 175.800 -0.059 0.000 1.124 146 F CA 0.572 58.560 58.000 -0.021 0.000 1.451 146 F CB -0.235 38.793 39.000 0.046 0.000 1.103 146 F HN 0.209 nan 8.300 nan 0.000 0.569 147 A N 0.296 123.110 122.820 -0.010 0.000 1.877 147 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 147 A C 1.962 179.517 177.584 -0.048 0.000 1.186 147 A CA 1.565 53.551 52.037 -0.085 0.000 0.620 147 A CB -1.150 17.723 19.000 -0.211 0.000 0.822 147 A HN 0.263 nan 8.150 nan 0.000 0.443 148 F N 0.452 120.369 119.950 -0.056 0.000 2.126 148 F HA -0.125 4.402 4.527 0.000 0.000 0.299 148 F C 2.294 178.030 175.800 -0.106 0.000 1.096 148 F CA 1.335 59.276 58.000 -0.098 0.000 1.255 148 F CB -0.685 38.231 39.000 -0.140 0.000 0.997 148 F HN 0.183 nan 8.300 nan 0.000 0.479 149 K N -0.003 120.420 120.400 0.039 0.000 2.026 149 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 149 K C 2.057 178.705 176.600 0.080 0.000 1.048 149 K CA 1.677 57.970 56.287 0.009 0.000 0.929 149 K CB -0.432 32.044 32.500 -0.040 0.000 0.713 149 K HN 0.372 nan 8.250 nan 0.000 0.439 150 Q N 0.288 120.155 119.800 0.111 0.000 2.084 150 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 150 Q C 2.175 178.252 176.000 0.128 0.000 0.978 150 Q CA 1.716 57.602 55.803 0.140 0.000 0.844 150 Q CB -0.130 28.689 28.738 0.135 0.000 0.898 150 Q HN 0.317 nan 8.270 nan 0.000 0.426 151 M N 0.122 119.758 119.600 0.060 0.000 2.086 151 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 151 M C 2.155 178.491 176.300 0.060 0.000 1.067 151 M CA 1.459 56.784 55.300 0.040 0.000 1.116 151 M CB -0.272 32.350 32.600 0.036 0.000 1.348 151 M HN 0.194 nan 8.290 nan 0.000 0.407 152 E N 0.432 120.662 120.200 0.049 0.000 2.051 152 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 152 E C 2.040 178.661 176.600 0.036 0.000 0.991 152 E CA 1.361 57.773 56.400 0.020 0.000 0.799 152 E CB 0.005 29.706 29.700 0.000 0.000 0.748 152 E HN 0.543 nan 8.360 nan 0.000 0.449 153 Q N -0.398 119.440 119.800 0.062 0.000 2.112 153 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 153 Q C 2.040 178.085 176.000 0.076 0.000 0.987 153 Q CA 1.531 57.376 55.803 0.070 0.000 0.858 153 Q CB -0.161 28.633 28.738 0.094 0.000 0.905 153 Q HN 0.301 nan 8.270 nan 0.000 0.420 154 A N -0.618 122.275 122.820 0.121 0.000 2.167 154 A HA 0.207 4.527 4.320 -0.000 0.000 0.214 154 A C 1.537 179.163 177.584 0.070 0.000 1.151 154 A CA 1.118 53.234 52.037 0.131 0.000 0.735 154 A CB -0.005 19.180 19.000 0.308 0.000 0.802 154 A HN 0.509 nan 8.150 nan 0.000 0.467 155 G N -2.584 106.240 108.800 0.040 0.000 2.192 155 G HA2 0.203 4.163 3.960 -0.000 0.000 0.193 155 G HA3 0.203 4.163 3.960 -0.000 0.000 0.193 155 G C 0.360 175.237 174.900 -0.039 0.000 0.999 155 G CA 0.058 45.157 45.100 -0.002 0.000 0.659 155 G HN 1.422 nan 8.290 nan 0.000 0.503 156 A N 0.086 122.888 122.820 -0.029 0.000 2.445 156 A HA 0.671 4.991 4.320 -0.000 0.000 0.242 156 A C 0.326 177.844 177.584 -0.110 0.000 1.075 156 A CA 0.195 52.183 52.037 -0.082 0.000 0.777 156 A CB 0.220 19.194 19.000 -0.043 0.000 1.013 156 A HN 0.778 nan 8.150 nan 0.000 0.493 157 I N 1.788 122.242 120.570 -0.194 0.000 2.342 157 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 157 I C -0.068 175.978 176.117 -0.117 0.000 1.010 157 I CA 0.396 61.597 61.300 -0.165 0.000 1.308 157 I CB 1.050 38.914 38.000 -0.228 0.000 1.400 157 I HN 0.439 nan 8.210 nan 0.000 0.488 158 L N 6.502 127.657 121.223 -0.114 0.000 2.302 158 L HA 0.346 4.686 4.340 -0.000 0.000 0.285 158 L C 0.426 177.205 176.870 -0.151 0.000 1.090 158 L CA -0.014 54.725 54.840 -0.169 0.000 0.866 158 L CB 0.311 42.241 42.059 -0.214 0.000 1.244 158 L HN 0.651 nan 8.230 nan 0.000 0.435 159 T N 1.117 115.597 114.554 -0.124 0.000 2.927 159 T HA 0.679 5.029 4.350 -0.000 0.000 0.286 159 T C -0.038 174.598 174.700 -0.108 0.000 1.040 159 T CA -0.310 61.742 62.100 -0.080 0.000 1.010 159 T CB 1.732 70.598 68.868 -0.002 0.000 1.177 159 T HN 0.613 nan 8.240 nan 0.000 0.546 160 T N -1.011 113.496 114.554 -0.079 0.000 2.942 160 T HA 0.447 4.797 4.350 -0.000 0.000 0.289 160 T C 1.560 176.228 174.700 -0.054 0.000 1.044 160 T CA -0.007 62.045 62.100 -0.080 0.000 1.023 160 T CB 1.270 70.090 68.868 -0.080 0.000 1.123 160 T HN 0.607 nan 8.240 nan 0.000 0.512 161 S N 0.113 115.782 115.700 -0.051 0.000 2.370 161 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 161 S C 1.695 176.272 174.600 -0.038 0.000 1.033 161 S CA 1.365 59.541 58.200 -0.041 0.000 1.011 161 S CB -0.781 62.395 63.200 -0.041 0.000 0.852 161 S HN 0.846 nan 8.310 nan 0.000 0.457 162 E N 1.400 121.577 120.200 -0.038 0.000 2.152 162 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 162 E C 2.187 178.773 176.600 -0.024 0.000 0.983 162 E CA 0.702 57.084 56.400 -0.031 0.000 0.818 162 E CB -0.362 29.322 29.700 -0.028 0.000 0.758 162 E HN 0.665 nan 8.360 nan 0.000 0.467 163 A N 0.365 123.168 122.820 -0.027 0.000 1.902 163 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 163 A C 2.342 179.911 177.584 -0.025 0.000 1.181 163 A CA 1.967 53.991 52.037 -0.022 0.000 0.623 163 A CB -0.861 18.123 19.000 -0.026 0.000 0.818 163 A HN 0.278 nan 8.150 nan 0.000 0.443 164 T N 0.590 115.125 114.554 -0.032 0.000 2.701 164 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 164 T C 1.817 176.487 174.700 -0.050 0.000 1.040 164 T CA 1.481 63.555 62.100 -0.043 0.000 1.147 164 T CB -0.313 68.532 68.868 -0.039 0.000 0.865 164 T HN 0.289 nan 8.240 nan 0.000 0.426 165 I N 1.325 121.869 120.570 -0.043 0.000 2.163 165 I HA -0.086 4.084 4.170 -0.000 0.000 0.243 165 I C 2.322 178.415 176.117 -0.040 0.000 1.085 165 I CA 1.353 62.624 61.300 -0.048 0.000 1.347 165 I CB -1.431 36.540 38.000 -0.048 0.000 1.044 165 I HN 0.259 nan 8.210 nan 0.000 0.408 166 L N 0.104 121.318 121.223 -0.014 0.000 2.240 166 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 166 L C 2.544 179.411 176.870 -0.005 0.000 1.106 166 L CA 0.964 55.818 54.840 0.024 0.000 0.793 166 L CB -0.879 41.214 42.059 0.056 0.000 0.927 166 L HN 0.277 nan 8.230 nan 0.000 0.446 167 G N 0.065 108.849 108.800 -0.026 0.000 2.422 167 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 167 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 167 G C 1.619 176.483 174.900 -0.058 0.000 1.140 167 G CA 0.262 45.340 45.100 -0.037 0.000 0.775 167 G HN 0.216 nan 8.290 nan 0.000 0.545 168 L N 0.663 121.839 121.223 -0.079 0.000 2.201 168 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 168 L C 2.846 179.620 176.870 -0.160 0.000 1.105 168 L CA 0.900 55.678 54.840 -0.103 0.000 0.775 168 L CB -0.073 41.924 42.059 -0.103 0.000 0.913 168 L HN 0.290 nan 8.230 nan 0.000 0.440 169 V N -4.776 115.019 119.914 -0.198 0.000 3.125 169 V HA 0.432 4.552 4.120 -0.000 0.000 0.249 169 V C 1.719 177.752 176.094 -0.101 0.000 1.113 169 V CA 0.671 62.738 62.300 -0.388 0.000 1.106 169 V CB -0.021 31.560 31.823 -0.403 0.000 0.768 169 V HN 0.440 nan 8.190 nan 0.000 0.468 170 G N 0.163 108.939 108.800 -0.040 0.000 2.377 170 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.250 170 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.250 170 G C 0.702 175.588 174.900 -0.023 0.000 1.039 170 G CA 0.140 45.234 45.100 -0.010 0.000 0.625 170 G HN 1.833 nan 8.290 nan 0.000 0.526 171 G N -1.672 107.105 108.800 -0.038 0.000 2.646 171 G HA2 0.656 4.616 3.960 -0.000 0.000 0.291 171 G HA3 0.656 4.616 3.960 -0.000 0.000 0.291 171 G C 0.630 175.333 174.900 -0.327 0.000 1.445 171 G CA 0.768 45.787 45.100 -0.135 0.000 0.814 171 G HN 1.308 nan 8.290 nan 0.000 0.495 172 S N -0.893 114.449 115.700 -0.596 0.000 2.515 172 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 172 S C 0.904 175.187 174.600 -0.527 0.000 0.987 172 S CA 1.425 58.887 58.200 -1.230 0.000 0.936 172 S CB 0.185 62.759 63.200 -1.044 0.000 0.766 172 S HN 0.381 nan 8.310 nan 0.000 0.528 173 D N 0.753 121.022 120.400 -0.218 0.000 2.349 173 D HA 0.059 4.699 4.640 -0.000 0.000 0.215 173 D C 0.443 176.757 176.300 0.024 0.000 1.016 173 D CA 0.155 54.117 54.000 -0.064 0.000 0.870 173 D CB -0.411 40.353 40.800 -0.059 0.000 0.917 173 D HN 0.506 nan 8.370 nan 0.000 0.524 174 H N 2.125 121.181 119.070 -0.024 0.000 3.094 174 H HA -0.033 4.523 4.556 -0.000 0.000 0.320 174 H C -1.370 174.011 175.328 0.088 0.000 1.000 174 H CA -0.639 55.434 56.048 0.042 0.000 1.413 174 H CB 1.455 31.259 29.762 0.071 0.000 1.405 174 H HN -0.053 nan 8.280 nan 0.000 0.586 175 P HA -0.131 nan 4.420 nan 0.000 0.221 175 P C 0.535 177.924 177.300 0.149 0.000 1.145 175 P CA 1.263 64.360 63.100 -0.005 0.000 0.795 175 P CB 0.419 32.050 31.700 -0.115 0.000 0.775 176 K N -1.737 118.888 120.400 0.375 0.000 2.399 176 K HA 0.135 4.455 4.320 -0.000 0.000 0.204 176 K C 1.374 178.108 176.600 0.224 0.000 1.023 176 K CA -0.447 56.007 56.287 0.279 0.000 1.127 176 K CB -0.516 32.142 32.500 0.264 0.000 0.856 176 K HN 0.128 nan 8.250 nan 0.000 0.514 177 F N 2.753 122.792 119.950 0.150 0.000 2.134 177 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 177 F C 1.829 177.645 175.800 0.027 0.000 1.097 177 F CA 1.581 59.614 58.000 0.055 0.000 1.264 177 F CB 0.269 39.308 39.000 0.065 0.000 1.001 177 F HN -0.170 nan 8.300 nan 0.000 0.479 178 K N 0.864 121.236 120.400 -0.047 0.000 2.103 178 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 178 K C 1.968 178.463 176.600 -0.176 0.000 1.048 178 K CA 1.832 58.027 56.287 -0.152 0.000 0.930 178 K CB -0.520 31.985 32.500 0.009 0.000 0.716 178 K HN 0.521 nan 8.250 nan 0.000 0.444 179 E N 0.492 120.632 120.200 -0.099 0.000 2.047 179 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 179 E C 1.999 178.524 176.600 -0.124 0.000 0.987 179 E CA 1.451 57.802 56.400 -0.082 0.000 0.799 179 E CB -0.146 29.537 29.700 -0.029 0.000 0.752 179 E HN 0.203 nan 8.360 nan 0.000 0.449 180 V N -0.621 119.200 119.914 -0.155 0.000 2.667 180 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 180 V C 2.245 178.195 176.094 -0.240 0.000 1.065 180 V CA 1.665 63.866 62.300 -0.164 0.000 1.083 180 V CB -0.544 31.203 31.823 -0.127 0.000 0.692 180 V HN 0.149 nan 8.190 nan 0.000 0.468 181 Q N 0.123 119.672 119.800 -0.420 0.000 2.170 181 Q HA -0.195 4.145 4.340 -0.000 0.000 0.203 181 Q C 2.202 178.058 176.000 -0.240 0.000 0.976 181 Q CA 1.449 56.976 55.803 -0.460 0.000 0.858 181 Q CB -0.018 28.250 28.738 -0.783 0.000 0.907 181 Q HN 0.542 nan 8.270 nan 0.000 0.433 182 K N 0.416 120.703 120.400 -0.188 0.000 2.147 182 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 182 K C 2.035 178.581 176.600 -0.090 0.000 1.049 182 K CA 0.851 57.069 56.287 -0.115 0.000 0.936 182 K CB -0.228 32.218 32.500 -0.089 0.000 0.722 182 K HN 0.345 nan 8.250 nan 0.000 0.446 183 L N 0.706 121.872 121.223 -0.096 0.000 2.201 183 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 183 L C 2.014 178.844 176.870 -0.067 0.000 1.105 183 L CA 0.811 55.608 54.840 -0.072 0.000 0.775 183 L CB -0.450 41.567 42.059 -0.070 0.000 0.913 183 L HN 0.124 nan 8.230 nan 0.000 0.440 184 I N -4.966 115.555 120.570 -0.081 0.000 3.941 184 I HA 0.074 4.244 4.170 -0.000 0.000 0.335 184 I C 1.707 177.791 176.117 -0.055 0.000 1.402 184 I CA -0.148 61.114 61.300 -0.063 0.000 1.112 184 I CB 0.165 38.128 38.000 -0.061 0.000 1.043 184 I HN -0.060 nan 8.210 nan 0.000 0.395 185 L N 1.633 122.821 121.223 -0.059 0.000 2.021 185 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 185 L C 1.515 178.367 176.870 -0.030 0.000 1.074 185 L CA 2.114 56.927 54.840 -0.045 0.000 0.760 185 L CB -0.833 41.200 42.059 -0.044 0.000 0.889 185 L HN 0.714 nan 8.230 nan 0.000 0.433 186 T N -3.865 110.672 114.554 -0.028 0.000 2.895 186 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 186 T C 0.296 174.981 174.700 -0.024 0.000 1.014 186 T CA -0.778 61.309 62.100 -0.022 0.000 1.037 186 T CB 1.339 70.196 68.868 -0.017 0.000 1.006 186 T HN 0.035 nan 8.240 nan 0.000 0.468 187 S N 1.713 117.400 115.700 -0.021 0.000 2.563 187 S HA 0.431 4.901 4.470 -0.000 0.000 0.284 187 S C 0.906 175.490 174.600 -0.028 0.000 1.331 187 S CA -0.512 57.673 58.200 -0.025 0.000 1.047 187 S CB -0.045 63.141 63.200 -0.023 0.000 0.859 187 S HN 1.130 nan 8.310 nan 0.000 0.514 188 A N 4.663 127.463 122.820 -0.034 0.000 2.540 188 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 188 A C -1.776 175.784 177.584 -0.039 0.000 1.061 188 A CA -1.077 50.938 52.037 -0.038 0.000 0.758 188 A CB -0.632 18.340 19.000 -0.045 0.000 0.991 188 A HN 0.588 nan 8.150 nan 0.000 0.502 189 P HA 0.059 nan 4.420 nan 0.000 0.266 189 P C -0.702 176.561 177.300 -0.062 0.000 1.195 189 P CA -0.128 62.955 63.100 -0.027 0.000 0.768 189 P CB 0.388 32.087 31.700 -0.002 0.000 0.838 190 D N 1.578 121.938 120.400 -0.067 0.000 2.455 190 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 190 D C 0.996 177.119 176.300 -0.297 0.000 1.138 190 D CA 0.721 54.644 54.000 -0.129 0.000 0.877 190 D CB 0.154 40.907 40.800 -0.078 0.000 1.187 190 D HN 0.369 nan 8.370 nan 0.000 0.451 191 T N -1.605 112.665 114.554 -0.474 0.000 3.380 191 T HA 0.426 4.776 4.350 -0.000 0.000 0.289 191 T C 1.044 175.169 174.700 -0.959 0.000 1.012 191 T CA -0.197 61.226 62.100 -1.128 0.000 0.944 191 T CB -0.028 68.469 68.868 -0.618 0.000 1.172 191 T HN 0.535 nan 8.240 nan 0.000 0.502 192 G N 1.456 109.967 108.800 -0.482 0.000 2.283 192 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 192 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 192 G C 0.548 175.407 174.900 -0.068 0.000 1.029 192 G CA 0.582 45.601 45.100 -0.135 0.000 0.840 192 G HN 0.632 nan 8.290 nan 0.000 0.505 193 L N -1.129 120.044 121.223 -0.083 0.000 2.529 193 L HA 0.208 4.548 4.340 -0.000 0.000 0.223 193 L C 0.869 177.731 176.870 -0.014 0.000 1.113 193 L CA 0.212 55.042 54.840 -0.017 0.000 0.861 193 L CB 0.411 42.447 42.059 -0.039 0.000 1.012 193 L HN 0.173 nan 8.230 nan 0.000 0.461 194 V N 0.849 120.743 119.914 -0.032 0.000 2.370 194 V HA 0.306 4.426 4.120 -0.000 0.000 0.283 194 V C -1.934 174.149 176.094 -0.018 0.000 1.023 194 V CA -1.618 60.667 62.300 -0.025 0.000 0.857 194 V CB 0.815 32.618 31.823 -0.032 0.000 0.985 194 V HN 0.066 nan 8.190 nan 0.000 0.443 195 P HA 0.202 nan 4.420 nan 0.000 0.268 195 P C -0.104 177.188 177.300 -0.013 0.000 1.204 195 P CA -0.347 62.745 63.100 -0.013 0.000 0.768 195 P CB 0.491 32.187 31.700 -0.008 0.000 0.842 196 L N 1.894 123.108 121.223 -0.014 0.000 2.525 196 L HA 0.015 4.355 4.340 -0.000 0.000 0.278 196 L C 0.683 177.548 176.870 -0.008 0.000 1.218 196 L CA 0.594 55.428 54.840 -0.010 0.000 0.878 196 L CB 0.318 42.372 42.059 -0.009 0.000 1.127 196 L HN 0.520 nan 8.230 nan 0.000 0.492 197 S N 2.887 118.583 115.700 -0.007 0.000 2.687 197 S HA 0.500 4.970 4.470 -0.000 0.000 0.283 197 S C -0.501 174.097 174.600 -0.004 0.000 1.170 197 S CA -0.822 57.374 58.200 -0.005 0.000 1.008 197 S CB 1.857 65.053 63.200 -0.006 0.000 1.026 197 S HN 0.561 nan 8.310 nan 0.000 0.541 198 K N 0.381 120.780 120.400 -0.003 0.000 2.350 198 K HA 0.752 5.072 4.320 -0.000 0.000 0.241 198 K C -0.556 176.043 176.600 -0.002 0.000 0.994 198 K CA -1.032 55.254 56.287 -0.002 0.000 0.839 198 K CB 0.855 33.354 32.500 -0.001 0.000 1.244 198 K HN 0.592 nan 8.250 nan 0.000 0.443 199 L N 0.000 121.222 121.223 -0.001 0.000 2.949 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 199 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 199 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502