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 2oer_1_A DATA FIRST_RESID 21 DATA SEQUENCE SELVASILEA AVQVXXXXXX QRFTTARVAE RAGVSIGSLY QYFPNKAAIL DATA SEQUENCE FRLQSDEWRR TTRLLGEILE DTTRPPLERL RRLVLAFVRS ECEEAAIRVA DATA SEQUENCE LSDAAPLYXX XXEAREVKAE GARVFQAFLR EALPEVAEAE RSLAGDLLTT DATA SEQUENCE TLGAVGKQFS EQPRSEAEIE RYAEALADXL CAYLAALGE 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.553 174.600 -0.079 0.000 1.055 21 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 21 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 22 E N 1.458 121.619 120.200 -0.064 0.000 2.077 22 E HA -0.072 4.125 4.350 -0.254 0.000 0.193 22 E C 1.894 178.443 176.600 -0.086 0.000 0.989 22 E CA 1.446 57.813 56.400 -0.055 0.000 0.800 22 E CB -0.224 29.456 29.700 -0.035 0.000 0.746 22 E HN 0.274 nan 8.360 nan 0.000 0.452 23 L N 0.864 122.000 121.223 -0.144 0.000 2.027 23 L HA -0.134 4.054 4.340 -0.254 0.000 0.206 23 L C 2.262 178.986 176.870 -0.243 0.000 1.074 23 L CA 1.359 56.078 54.840 -0.201 0.000 0.745 23 L CB -0.580 41.313 42.059 -0.276 0.000 0.898 23 L HN -0.071 nan 8.230 nan 0.000 0.433 24 V N 0.237 119.947 119.914 -0.340 0.000 2.287 24 V HA -0.316 3.652 4.120 -0.254 0.000 0.248 24 V C 2.841 178.929 176.094 -0.009 0.000 1.053 24 V CA 1.707 63.909 62.300 -0.163 0.000 1.027 24 V CB -1.492 30.237 31.823 -0.157 0.000 0.646 24 V HN 0.594 nan 8.190 nan 0.000 0.447 25 A N 0.756 123.556 122.820 -0.034 0.000 1.892 25 A HA -0.284 3.884 4.320 -0.254 0.000 0.218 25 A C 2.593 180.169 177.584 -0.014 0.000 1.188 25 A CA 2.873 54.904 52.037 -0.010 0.000 0.631 25 A CB -0.927 18.063 19.000 -0.016 0.000 0.822 25 A HN 0.715 nan 8.150 nan 0.000 0.447 26 S N -0.027 115.656 115.700 -0.029 0.000 2.355 26 S HA -0.134 4.183 4.470 -0.254 0.000 0.222 26 S C 1.914 176.501 174.600 -0.022 0.000 1.031 26 S CA 1.308 59.492 58.200 -0.026 0.000 0.993 26 S CB -0.845 62.336 63.200 -0.032 0.000 0.859 26 S HN 0.463 nan 8.310 nan 0.000 0.453 27 I N 1.136 121.700 120.570 -0.011 0.000 2.087 27 I HA -0.210 3.807 4.170 -0.254 0.000 0.240 27 I C 2.475 178.574 176.117 -0.030 0.000 1.054 27 I CA 1.284 62.588 61.300 0.007 0.000 1.311 27 I CB -0.492 37.580 38.000 0.121 0.000 1.024 27 I HN 0.290 nan 8.210 nan 0.000 0.402 28 L N 0.311 121.525 121.223 -0.015 0.000 2.046 28 L HA -0.213 3.974 4.340 -0.254 0.000 0.208 28 L C 2.463 179.311 176.870 -0.036 0.000 1.077 28 L CA 1.723 56.534 54.840 -0.048 0.000 0.747 28 L CB -1.165 40.889 42.059 -0.008 0.000 0.896 28 L HN 0.300 nan 8.230 nan 0.000 0.432 29 E N -0.838 119.348 120.200 -0.023 0.000 2.051 29 E HA -0.219 3.979 4.350 -0.254 0.000 0.192 29 E C 2.182 178.769 176.600 -0.022 0.000 0.991 29 E CA 1.159 57.546 56.400 -0.021 0.000 0.799 29 E CB 0.026 29.715 29.700 -0.018 0.000 0.748 29 E HN 0.463 nan 8.360 nan 0.000 0.449 30 A N 1.089 123.891 122.820 -0.029 0.000 1.940 30 A HA -0.161 4.006 4.320 -0.254 0.000 0.219 30 A C 2.292 179.857 177.584 -0.031 0.000 1.176 30 A CA 1.847 53.861 52.037 -0.038 0.000 0.631 30 A CB -0.590 18.378 19.000 -0.053 0.000 0.814 30 A HN 0.379 nan 8.150 nan 0.000 0.446 31 A N -0.749 122.061 122.820 -0.017 0.000 1.855 31 A HA 0.009 4.177 4.320 -0.254 0.000 0.215 31 A C 2.174 179.827 177.584 0.115 0.000 1.191 31 A CA 1.635 53.723 52.037 0.085 0.000 0.613 31 A CB -1.050 17.991 19.000 0.068 0.000 0.829 31 A HN 0.413 nan 8.150 nan 0.000 0.442 32 V N 0.105 120.029 119.914 0.017 0.000 2.568 32 V HA -0.301 3.666 4.120 -0.254 0.000 0.253 32 V C 2.590 178.681 176.094 -0.004 0.000 1.072 32 V CA 2.308 64.599 62.300 -0.016 0.000 1.084 32 V CB -0.759 31.040 31.823 -0.039 0.000 0.676 32 V HN 0.647 nan 8.190 nan 0.000 0.469 33 Q N -1.240 118.562 119.800 0.004 0.000 2.089 33 Q HA 0.009 4.197 4.340 -0.254 0.000 0.195 33 Q C 1.167 177.175 176.000 0.013 0.000 0.963 33 Q CA 0.573 56.377 55.803 0.000 0.000 0.834 33 Q CB 0.050 28.781 28.738 -0.011 0.000 0.906 33 Q HN 0.478 nan 8.270 nan 0.000 0.452 42 R N -0.336 120.192 120.500 0.048 0.000 2.596 42 R HA 0.347 4.535 4.340 -0.254 0.000 0.369 42 R C -0.880 175.446 176.300 0.042 0.000 1.042 42 R CA -0.369 55.749 56.100 0.031 0.000 1.120 42 R CB 0.522 30.823 30.300 0.002 0.000 1.353 42 R HN 0.072 nan 8.270 nan 0.000 0.564 43 F N 2.591 122.503 119.950 -0.063 0.000 2.569 43 F HA -0.073 4.302 4.527 -0.253 0.000 0.395 43 F C 0.554 176.311 175.800 -0.071 0.000 1.028 43 F CA 0.726 58.681 58.000 -0.076 0.000 1.158 43 F CB 0.400 39.343 39.000 -0.094 0.000 1.023 43 F HN -0.029 nan 8.300 nan 0.000 0.547 44 T N 1.335 115.584 114.554 -0.510 0.000 2.901 44 T HA 0.337 4.534 4.350 -0.254 0.000 0.293 44 T C 0.804 175.190 174.700 -0.524 0.000 1.084 44 T CA -0.253 61.623 62.100 -0.373 0.000 1.008 44 T CB 1.561 70.321 68.868 -0.179 0.000 1.170 44 T HN 0.430 nan 8.240 nan 0.000 0.509 45 T N 1.445 115.823 114.554 -0.294 0.000 2.614 45 T HA -0.014 4.184 4.350 -0.254 0.000 0.263 45 T C 2.458 176.998 174.700 -0.266 0.000 1.055 45 T CA 1.799 63.744 62.100 -0.258 0.000 1.162 45 T CB -1.052 67.735 68.868 -0.135 0.000 0.863 45 T HN 0.885 nan 8.240 nan 0.000 0.414 46 A N 1.730 124.425 122.820 -0.209 0.000 1.940 46 A HA -0.257 3.910 4.320 -0.254 0.000 0.221 46 A C 2.364 179.841 177.584 -0.179 0.000 1.190 46 A CA 2.052 53.984 52.037 -0.176 0.000 0.647 46 A CB -0.659 18.269 19.000 -0.119 0.000 0.821 46 A HN 0.417 nan 8.150 nan 0.000 0.457 47 R N -1.398 118.976 120.500 -0.211 0.000 2.075 47 R HA -0.053 4.135 4.340 -0.254 0.000 0.232 47 R C 2.152 178.318 176.300 -0.224 0.000 1.126 47 R CA 1.336 57.313 56.100 -0.205 0.000 0.963 47 R CB -0.521 29.648 30.300 -0.218 0.000 0.858 47 R HN 0.439 nan 8.270 nan 0.000 0.435 48 V N 0.540 120.270 119.914 -0.306 0.000 2.515 48 V HA -0.123 3.844 4.120 -0.254 0.000 0.250 48 V C 2.011 178.008 176.094 -0.162 0.000 1.058 48 V CA 1.979 64.124 62.300 -0.258 0.000 1.064 48 V CB -0.081 31.538 31.823 -0.339 0.000 0.675 48 V HN 0.385 nan 8.190 nan 0.000 0.461 49 A N -0.164 122.559 122.820 -0.161 0.000 1.968 49 A HA -0.163 4.004 4.320 -0.254 0.000 0.217 49 A C 2.087 179.615 177.584 -0.094 0.000 1.169 49 A CA 1.677 53.644 52.037 -0.117 0.000 0.638 49 A CB -0.476 18.438 19.000 -0.144 0.000 0.812 49 A HN 0.734 nan 8.150 nan 0.000 0.446 50 E N 0.225 120.363 120.200 -0.104 0.000 2.047 50 E HA -0.189 4.008 4.350 -0.254 0.000 0.191 50 E C 2.153 178.712 176.600 -0.069 0.000 0.987 50 E CA 1.490 57.841 56.400 -0.080 0.000 0.799 50 E CB -0.243 29.408 29.700 -0.082 0.000 0.752 50 E HN 0.541 nan 8.360 nan 0.000 0.449 51 R N -0.191 120.262 120.500 -0.079 0.000 2.075 51 R HA -0.026 4.161 4.340 -0.254 0.000 0.232 51 R C 2.128 178.397 176.300 -0.052 0.000 1.126 51 R CA 1.312 57.373 56.100 -0.063 0.000 0.963 51 R CB -0.424 29.835 30.300 -0.069 0.000 0.858 51 R HN 0.267 nan 8.270 nan 0.000 0.435 52 A N -0.016 122.770 122.820 -0.057 0.000 2.172 52 A HA 0.081 4.248 4.320 -0.254 0.000 0.216 52 A C 1.414 178.978 177.584 -0.033 0.000 1.154 52 A CA 0.998 53.010 52.037 -0.042 0.000 0.701 52 A CB -0.635 18.342 19.000 -0.039 0.000 0.789 52 A HN 0.617 nan 8.150 nan 0.000 0.465 53 G N -1.089 107.689 108.800 -0.036 0.000 2.221 53 G HA2 -0.072 3.735 3.960 -0.254 0.000 0.265 53 G HA3 -0.072 3.735 3.960 -0.254 0.000 0.265 53 G C 0.281 175.167 174.900 -0.022 0.000 1.041 53 G CA 0.893 45.976 45.100 -0.028 0.000 0.807 53 G HN 1.885 nan 8.290 nan 0.000 0.502 54 V N -2.634 117.265 119.914 -0.025 0.000 3.046 54 V HA 0.947 4.915 4.120 -0.254 0.000 0.316 54 V C 0.724 176.802 176.094 -0.027 0.000 1.104 54 V CA -0.120 62.171 62.300 -0.014 0.000 1.006 54 V CB 1.664 33.492 31.823 0.007 0.000 1.058 54 V HN 1.605 nan 8.190 nan 0.000 0.440 55 S N 1.935 117.625 115.700 -0.016 0.000 2.568 55 S HA 0.192 4.509 4.470 -0.254 0.000 0.282 55 S C 1.034 175.600 174.600 -0.057 0.000 1.338 55 S CA 0.334 58.517 58.200 -0.028 0.000 1.045 55 S CB 0.307 63.504 63.200 -0.005 0.000 0.873 55 S HN 1.421 nan 8.310 nan 0.000 0.516 56 I N 1.012 121.520 120.570 -0.103 0.000 2.546 56 I HA 0.229 4.246 4.170 -0.254 0.000 0.255 56 I C 2.227 178.225 176.117 -0.198 0.000 1.163 56 I CA 1.033 62.192 61.300 -0.233 0.000 1.457 56 I CB -1.142 36.682 38.000 -0.292 0.000 1.092 56 I HN 0.707 nan 8.210 nan 0.000 0.434 57 G N 0.880 109.663 108.800 -0.028 0.000 2.469 57 G HA2 -0.338 3.470 3.960 -0.254 0.000 0.219 57 G HA3 -0.338 3.470 3.960 -0.254 0.000 0.219 57 G C 1.762 176.708 174.900 0.077 0.000 1.150 57 G CA 1.254 46.396 45.100 0.070 0.000 0.763 57 G HN 0.522 nan 8.290 nan 0.000 0.561 58 S N -0.176 115.556 115.700 0.052 0.000 2.362 58 S HA -0.042 4.276 4.470 -0.254 0.000 0.221 58 S C 2.347 177.060 174.600 0.190 0.000 1.032 58 S CA 1.202 59.465 58.200 0.105 0.000 0.973 58 S CB -0.344 62.915 63.200 0.098 0.000 0.849 58 S HN 0.175 nan 8.310 nan 0.000 0.465 59 L N 1.287 122.585 121.223 0.125 0.000 2.021 59 L HA -0.078 4.110 4.340 -0.254 0.000 0.215 59 L C 2.040 179.069 176.870 0.266 0.000 1.074 59 L CA 2.050 57.001 54.840 0.186 0.000 0.760 59 L CB -1.784 40.274 42.059 -0.001 0.000 0.889 59 L HN 0.405 nan 8.230 nan 0.000 0.433 60 Y N 0.383 120.749 120.300 0.110 0.000 2.315 60 Y HA -0.222 4.175 4.550 -0.255 0.000 0.288 60 Y C 2.738 178.621 175.900 -0.029 0.000 1.154 60 Y CA 1.212 59.347 58.100 0.059 0.000 1.229 60 Y CB -0.767 37.710 38.460 0.028 0.000 0.980 60 Y HN 0.486 nan 8.280 nan 0.000 0.540 61 Q N -1.858 117.965 119.800 0.039 0.000 2.226 61 Q HA -0.210 3.978 4.340 -0.254 0.000 0.204 61 Q C 1.301 177.007 176.000 -0.490 0.000 0.975 61 Q CA 1.696 57.329 55.803 -0.284 0.000 0.866 61 Q CB -0.189 28.237 28.738 -0.520 0.000 0.915 61 Q HN 0.570 nan 8.270 nan 0.000 0.440 62 Y N -2.211 118.027 120.300 -0.104 0.000 2.522 62 Y HA 0.156 4.553 4.550 -0.254 0.000 0.277 62 Y C 0.062 175.511 175.900 -0.750 0.000 1.104 62 Y CA -0.050 57.781 58.100 -0.449 0.000 1.260 62 Y CB 0.881 39.041 38.460 -0.499 0.000 1.151 62 Y HN -0.106 nan 8.280 nan 0.000 0.539 63 F N 0.924 121.021 119.950 0.245 0.000 2.745 63 F HA 0.371 4.745 4.527 -0.254 0.000 0.343 63 F C -2.056 173.904 175.800 0.266 0.000 1.196 63 F CA -2.796 55.329 58.000 0.208 0.000 1.021 63 F CB 1.509 40.622 39.000 0.189 0.000 1.297 63 F HN -0.249 nan 8.300 nan 0.000 0.486 64 P HA -0.100 nan 4.420 nan 0.000 0.222 64 P C -0.603 176.768 177.300 0.119 0.000 1.147 64 P CA 1.292 64.443 63.100 0.085 0.000 0.790 64 P CB 0.237 31.927 31.700 -0.018 0.000 0.780 65 N N -2.471 116.398 118.700 0.282 0.000 3.106 65 N HA 0.123 4.710 4.740 -0.254 0.000 0.253 65 N C 0.532 176.173 175.510 0.218 0.000 1.506 65 N CA -1.001 52.209 53.050 0.266 0.000 0.876 65 N CB 0.389 38.950 38.487 0.123 0.000 1.452 65 N HN -0.389 nan 8.380 nan 0.000 0.542 66 K N -0.490 120.004 120.400 0.155 0.000 2.057 66 K HA -0.087 4.081 4.320 -0.254 0.000 0.207 66 K C 1.510 178.128 176.600 0.030 0.000 1.049 66 K CA 1.666 58.043 56.287 0.150 0.000 0.931 66 K CB -0.592 32.003 32.500 0.158 0.000 0.714 66 K HN 0.595 nan 8.250 nan 0.000 0.440 67 A N 1.301 124.068 122.820 -0.088 0.000 1.908 67 A HA -0.127 4.040 4.320 -0.254 0.000 0.218 67 A C 2.384 179.762 177.584 -0.344 0.000 1.181 67 A CA 1.996 53.804 52.037 -0.382 0.000 0.627 67 A CB -0.840 17.957 19.000 -0.339 0.000 0.818 67 A HN 0.513 nan 8.150 nan 0.000 0.445 68 A N 0.190 123.040 122.820 0.050 0.000 1.892 68 A HA -0.165 4.003 4.320 -0.254 0.000 0.218 68 A C 2.130 179.797 177.584 0.138 0.000 1.188 68 A CA 1.716 53.920 52.037 0.277 0.000 0.631 68 A CB -0.715 18.521 19.000 0.394 0.000 0.822 68 A HN 0.541 nan 8.150 nan 0.000 0.447 69 I N -0.523 119.986 120.570 -0.102 0.000 2.179 69 I HA -0.269 3.748 4.170 -0.254 0.000 0.242 69 I C 2.400 178.344 176.117 -0.288 0.000 1.088 69 I CA 1.264 62.304 61.300 -0.433 0.000 1.357 69 I CB -0.487 37.348 38.000 -0.276 0.000 1.051 69 I HN 0.284 nan 8.210 nan 0.000 0.409 70 L N -0.356 120.672 121.223 -0.326 0.000 2.083 70 L HA -0.201 3.987 4.340 -0.254 0.000 0.209 70 L C 2.518 179.169 176.870 -0.364 0.000 1.083 70 L CA 1.275 55.839 54.840 -0.461 0.000 0.752 70 L CB -0.506 41.185 42.059 -0.613 0.000 0.899 70 L HN 0.126 nan 8.230 nan 0.000 0.433 71 F N 0.011 119.818 119.950 -0.238 0.000 2.186 71 F HA -0.157 4.216 4.527 -0.255 0.000 0.299 71 F C 2.741 178.437 175.800 -0.173 0.000 1.090 71 F CA 1.067 58.925 58.000 -0.236 0.000 1.307 71 F CB -0.546 38.347 39.000 -0.178 0.000 1.019 71 F HN -0.029 nan 8.300 nan 0.000 0.489 72 R N 0.909 121.457 120.500 0.081 0.000 2.066 72 R HA -0.079 4.108 4.340 -0.254 0.000 0.232 72 R C 2.068 178.326 176.300 -0.070 0.000 1.131 72 R CA 1.437 57.566 56.100 0.048 0.000 0.955 72 R CB -0.963 29.410 30.300 0.123 0.000 0.851 72 R HN 0.292 nan 8.270 nan 0.000 0.432 73 L N 0.391 121.521 121.223 -0.155 0.000 2.042 73 L HA -0.229 3.958 4.340 -0.254 0.000 0.210 73 L C 2.785 179.504 176.870 -0.252 0.000 1.076 73 L CA 2.043 56.767 54.840 -0.193 0.000 0.749 73 L CB -0.706 41.208 42.059 -0.243 0.000 0.893 73 L HN 0.422 nan 8.230 nan 0.000 0.432 74 Q N -0.304 119.298 119.800 -0.329 0.000 2.061 74 Q HA -0.253 3.935 4.340 -0.254 0.000 0.204 74 Q C 2.433 178.013 176.000 -0.700 0.000 0.984 74 Q CA 2.215 57.672 55.803 -0.578 0.000 0.846 74 Q CB -0.064 28.318 28.738 -0.593 0.000 0.902 74 Q HN 0.407 nan 8.270 nan 0.000 0.421 75 S N -0.052 115.427 115.700 -0.368 0.000 2.383 75 S HA -0.144 4.173 4.470 -0.254 0.000 0.227 75 S C 1.308 175.901 174.600 -0.012 0.000 1.026 75 S CA 1.460 59.585 58.200 -0.125 0.000 0.981 75 S CB -0.260 62.964 63.200 0.041 0.000 0.818 75 S HN 0.423 nan 8.310 nan 0.000 0.472 76 D N 1.011 121.383 120.400 -0.048 0.000 2.144 76 D HA -0.054 4.433 4.640 -0.254 0.000 0.200 76 D C 1.944 178.239 176.300 -0.007 0.000 0.978 76 D CA 1.287 55.285 54.000 -0.004 0.000 0.833 76 D CB -0.490 40.299 40.800 -0.017 0.000 0.961 76 D HN 0.605 nan 8.370 nan 0.000 0.470 77 E N 0.080 120.227 120.200 -0.088 0.000 2.058 77 E HA -0.176 4.022 4.350 -0.254 0.000 0.194 77 E C 1.901 178.537 176.600 0.060 0.000 0.997 77 E CA 1.141 57.497 56.400 -0.073 0.000 0.801 77 E CB -0.251 29.339 29.700 -0.184 0.000 0.746 77 E HN 0.241 nan 8.360 nan 0.000 0.450 78 W N 1.109 122.413 121.300 0.006 0.000 2.335 78 W HA -0.081 4.426 4.660 -0.254 0.000 0.311 78 W C 2.387 178.919 176.519 0.021 0.000 1.213 78 W CA 1.255 58.609 57.345 0.014 0.000 1.274 78 W CB -1.009 28.469 29.460 0.030 0.000 1.148 78 W HN 0.209 nan 8.180 nan 0.000 0.498 79 R N -0.141 120.519 120.500 0.266 0.000 2.083 79 R HA -0.166 4.022 4.340 -0.254 0.000 0.237 79 R C 2.291 178.658 176.300 0.111 0.000 1.137 79 R CA 1.644 57.839 56.100 0.158 0.000 0.951 79 R CB -0.577 29.798 30.300 0.124 0.000 0.851 79 R HN 0.135 nan 8.270 nan 0.000 0.434 80 R N -0.393 120.161 120.500 0.090 0.000 2.080 80 R HA -0.115 4.073 4.340 -0.254 0.000 0.236 80 R C 2.359 178.701 176.300 0.070 0.000 1.137 80 R CA 2.156 58.294 56.100 0.062 0.000 0.943 80 R CB -0.421 29.902 30.300 0.038 0.000 0.846 80 R HN 0.214 nan 8.270 nan 0.000 0.431 81 T N -0.139 114.469 114.554 0.089 0.000 2.737 81 T HA -0.108 4.089 4.350 -0.254 0.000 0.265 81 T C 1.801 176.562 174.700 0.102 0.000 1.038 81 T CA 1.734 63.887 62.100 0.088 0.000 1.144 81 T CB -0.307 68.613 68.868 0.087 0.000 0.866 81 T HN 0.327 nan 8.240 nan 0.000 0.434 82 T N 1.793 116.415 114.554 0.113 0.000 2.624 82 T HA -0.188 4.010 4.350 -0.254 0.000 0.268 82 T C 2.017 176.763 174.700 0.076 0.000 1.041 82 T CA 1.468 63.625 62.100 0.094 0.000 1.159 82 T CB -0.247 68.673 68.868 0.088 0.000 0.863 82 T HN 0.318 nan 8.240 nan 0.000 0.434 83 R N 0.356 120.898 120.500 0.070 0.000 2.080 83 R HA -0.058 4.130 4.340 -0.254 0.000 0.236 83 R C 2.508 178.838 176.300 0.051 0.000 1.137 83 R CA 1.345 57.478 56.100 0.056 0.000 0.943 83 R CB -0.539 29.791 30.300 0.051 0.000 0.846 83 R HN 0.342 nan 8.270 nan 0.000 0.431 84 L N 1.017 122.272 121.223 0.055 0.000 2.027 84 L HA -0.158 4.030 4.340 -0.254 0.000 0.206 84 L C 2.230 179.130 176.870 0.051 0.000 1.074 84 L CA 1.537 56.406 54.840 0.048 0.000 0.745 84 L CB -0.499 41.589 42.059 0.048 0.000 0.898 84 L HN 0.374 nan 8.230 nan 0.000 0.433 85 L N -0.337 120.928 121.223 0.070 0.000 2.079 85 L HA -0.163 4.025 4.340 -0.254 0.000 0.210 85 L C 2.659 179.555 176.870 0.043 0.000 1.081 85 L CA 1.386 56.271 54.840 0.075 0.000 0.752 85 L CB -1.400 40.737 42.059 0.129 0.000 0.896 85 L HN 0.379 nan 8.230 nan 0.000 0.433 86 G N -0.455 108.373 108.800 0.047 0.000 2.408 86 G HA2 -0.265 3.542 3.960 -0.254 0.000 0.217 86 G HA3 -0.265 3.542 3.960 -0.254 0.000 0.217 86 G C 1.487 176.400 174.900 0.021 0.000 1.150 86 G CA 0.616 45.737 45.100 0.035 0.000 0.776 86 G HN 0.366 nan 8.290 nan 0.000 0.542 87 E N -0.199 120.016 120.200 0.024 0.000 2.106 87 E HA -0.029 4.169 4.350 -0.254 0.000 0.192 87 E C 2.440 179.045 176.600 0.009 0.000 0.984 87 E CA 0.514 56.926 56.400 0.019 0.000 0.806 87 E CB -0.131 29.583 29.700 0.024 0.000 0.750 87 E HN 0.514 nan 8.360 nan 0.000 0.458 88 I N 0.478 121.049 120.570 0.001 0.000 2.226 88 I HA -0.271 3.746 4.170 -0.254 0.000 0.245 88 I C 1.996 178.081 176.117 -0.054 0.000 1.100 88 I CA 0.928 62.218 61.300 -0.017 0.000 1.374 88 I CB -0.060 37.931 38.000 -0.016 0.000 1.057 88 I HN 0.173 nan 8.210 nan 0.000 0.413 89 L N -0.126 121.040 121.223 -0.095 0.000 2.376 89 L HA -0.104 4.083 4.340 -0.254 0.000 0.219 89 L C 1.950 178.827 176.870 0.012 0.000 1.133 89 L CA 1.043 55.780 54.840 -0.171 0.000 0.816 89 L CB -0.387 41.493 42.059 -0.297 0.000 0.933 89 L HN 0.301 nan 8.230 nan 0.000 0.449 90 E N -0.664 119.549 120.200 0.021 0.000 2.364 90 E HA -0.056 4.142 4.350 -0.254 0.000 0.196 90 E C 0.371 176.994 176.600 0.039 0.000 0.990 90 E CA -0.283 56.143 56.400 0.043 0.000 0.886 90 E CB 0.296 30.015 29.700 0.033 0.000 0.866 90 E HN 0.275 nan 8.360 nan 0.000 0.493 91 D N 0.176 120.594 120.400 0.030 0.000 2.478 91 D HA -0.056 4.431 4.640 -0.254 0.000 0.234 91 D C 0.052 176.374 176.300 0.036 0.000 1.154 91 D CA 0.912 54.929 54.000 0.028 0.000 0.874 91 D CB 0.875 41.688 40.800 0.022 0.000 1.198 91 D HN -0.172 nan 8.370 nan 0.000 0.455 92 T N 0.968 115.539 114.554 0.028 0.000 3.332 92 T HA 0.032 4.229 4.350 -0.254 0.000 0.304 92 T C 1.368 176.080 174.700 0.019 0.000 0.971 92 T CA 0.260 62.376 62.100 0.026 0.000 0.954 92 T CB -0.017 68.864 68.868 0.021 0.000 1.175 92 T HN 0.599 nan 8.240 nan 0.000 0.519 93 T N 0.045 114.611 114.554 0.019 0.000 3.072 93 T HA 0.139 4.337 4.350 -0.254 0.000 0.266 93 T C 0.824 175.534 174.700 0.018 0.000 1.127 93 T CA 0.320 62.429 62.100 0.016 0.000 1.107 93 T CB 0.169 69.046 68.868 0.014 0.000 0.910 93 T HN 0.219 nan 8.240 nan 0.000 0.513 94 R N 1.375 121.889 120.500 0.025 0.000 2.670 94 R HA 0.502 4.689 4.340 -0.254 0.000 0.289 94 R C -3.017 173.305 176.300 0.037 0.000 0.965 94 R CA -2.483 53.635 56.100 0.029 0.000 0.899 94 R CB 1.515 31.834 30.300 0.032 0.000 1.173 94 R HN 0.124 nan 8.270 nan 0.000 0.456 95 P HA 0.035 nan 4.420 nan 0.000 0.270 95 P C -2.013 175.329 177.300 0.071 0.000 1.223 95 P CA -1.072 62.048 63.100 0.033 0.000 0.785 95 P CB 0.332 32.044 31.700 0.020 0.000 0.923 96 P HA -0.150 nan 4.420 nan 0.000 0.216 96 P C 1.335 178.772 177.300 0.228 0.000 1.150 96 P CA 1.489 64.701 63.100 0.187 0.000 0.843 96 P CB -0.239 31.427 31.700 -0.056 0.000 0.787 97 L N -0.663 120.629 121.223 0.114 0.000 2.141 97 L HA -0.156 4.032 4.340 -0.254 0.000 0.209 97 L C 2.419 179.342 176.870 0.088 0.000 1.094 97 L CA 1.452 56.355 54.840 0.105 0.000 0.763 97 L CB -0.873 41.219 42.059 0.056 0.000 0.908 97 L HN 0.034 nan 8.230 nan 0.000 0.437 98 E N 0.037 120.279 120.200 0.070 0.000 2.072 98 E HA -0.210 3.987 4.350 -0.254 0.000 0.191 98 E C 2.332 178.961 176.600 0.048 0.000 0.985 98 E CA 0.932 57.363 56.400 0.051 0.000 0.801 98 E CB -0.053 29.671 29.700 0.039 0.000 0.750 98 E HN 0.401 nan 8.360 nan 0.000 0.452 99 R N 0.599 121.137 120.500 0.063 0.000 2.083 99 R HA -0.162 4.026 4.340 -0.254 0.000 0.237 99 R C 2.468 178.742 176.300 -0.043 0.000 1.137 99 R CA 1.058 57.166 56.100 0.013 0.000 0.951 99 R CB -0.453 29.869 30.300 0.038 0.000 0.851 99 R HN 0.111 nan 8.270 nan 0.000 0.434 100 L N 1.067 122.293 121.223 0.005 0.000 2.042 100 L HA -0.175 4.013 4.340 -0.254 0.000 0.210 100 L C 2.311 179.201 176.870 0.034 0.000 1.076 100 L CA 1.802 56.647 54.840 0.008 0.000 0.749 100 L CB -0.432 41.725 42.059 0.164 0.000 0.893 100 L HN 0.045 nan 8.230 nan 0.000 0.432 101 R N -0.618 119.908 120.500 0.042 0.000 2.083 101 R HA -0.182 4.006 4.340 -0.254 0.000 0.237 101 R C 2.431 178.748 176.300 0.028 0.000 1.137 101 R CA 1.901 58.020 56.100 0.032 0.000 0.951 101 R CB -0.188 30.130 30.300 0.030 0.000 0.851 101 R HN 0.397 nan 8.270 nan 0.000 0.434 102 R N 0.094 120.607 120.500 0.023 0.000 2.075 102 R HA -0.124 4.064 4.340 -0.254 0.000 0.232 102 R C 2.396 178.717 176.300 0.034 0.000 1.126 102 R CA 1.210 57.325 56.100 0.025 0.000 0.963 102 R CB -0.543 29.768 30.300 0.018 0.000 0.858 102 R HN 0.206 nan 8.270 nan 0.000 0.435 103 L N 0.995 122.230 121.223 0.019 0.000 2.013 103 L HA -0.187 4.000 4.340 -0.254 0.000 0.212 103 L C 2.130 179.057 176.870 0.095 0.000 1.073 103 L CA 1.621 56.486 54.840 0.041 0.000 0.753 103 L CB -0.326 41.730 42.059 -0.005 0.000 0.890 103 L HN -0.087 nan 8.230 nan 0.000 0.432 104 V N -0.630 119.323 119.914 0.065 0.000 2.343 104 V HA -0.263 3.705 4.120 -0.254 0.000 0.247 104 V C 2.437 178.606 176.094 0.125 0.000 1.051 104 V CA 1.710 64.058 62.300 0.079 0.000 1.036 104 V CB -0.650 31.189 31.823 0.026 0.000 0.654 104 V HN 0.531 nan 8.190 nan 0.000 0.451 105 L N 0.936 122.211 121.223 0.086 0.000 2.046 105 L HA -0.057 4.130 4.340 -0.254 0.000 0.208 105 L C 2.415 179.347 176.870 0.104 0.000 1.077 105 L CA 2.442 57.332 54.840 0.083 0.000 0.747 105 L CB -1.043 41.049 42.059 0.055 0.000 0.896 105 L HN 0.215 nan 8.230 nan 0.000 0.432 106 A N -1.224 121.659 122.820 0.105 0.000 1.930 106 A HA -0.226 3.941 4.320 -0.254 0.000 0.217 106 A C 2.278 179.930 177.584 0.114 0.000 1.175 106 A CA 1.686 53.780 52.037 0.094 0.000 0.627 106 A CB -1.117 17.935 19.000 0.087 0.000 0.815 106 A HN 0.534 nan 8.150 nan 0.000 0.443 107 F N 0.496 120.470 119.950 0.039 0.000 2.113 107 F HA -0.136 4.255 4.527 -0.227 0.000 0.297 107 F C 2.252 178.094 175.800 0.071 0.000 1.103 107 F CA 1.931 59.960 58.000 0.048 0.000 1.248 107 F CB -0.108 38.909 39.000 0.029 0.000 0.999 107 F HN 0.032 nan 8.300 nan 0.000 0.475 108 V N 0.977 121.047 119.914 0.259 0.000 2.358 108 V HA -0.273 3.695 4.120 -0.254 0.000 0.246 108 V C 2.425 178.588 176.094 0.114 0.000 1.047 108 V CA 2.052 64.481 62.300 0.214 0.000 1.035 108 V CB -0.683 31.272 31.823 0.221 0.000 0.658 108 V HN 0.276 nan 8.190 nan 0.000 0.452 109 R N -0.173 120.376 120.500 0.082 0.000 2.081 109 R HA -0.158 4.030 4.340 -0.254 0.000 0.235 109 R C 2.654 178.946 176.300 -0.012 0.000 1.131 109 R CA 1.670 57.800 56.100 0.049 0.000 0.960 109 R CB -0.649 29.677 30.300 0.043 0.000 0.856 109 R HN 0.473 nan 8.270 nan 0.000 0.436 110 S N 0.599 116.257 115.700 -0.069 0.000 2.368 110 S HA -0.133 4.184 4.470 -0.254 0.000 0.225 110 S C 1.788 176.292 174.600 -0.160 0.000 1.030 110 S CA 1.106 59.230 58.200 -0.126 0.000 0.999 110 S CB -0.003 63.078 63.200 -0.198 0.000 0.844 110 S HN 0.226 nan 8.310 nan 0.000 0.459 111 E N 0.589 120.655 120.200 -0.224 0.000 2.077 111 E HA -0.119 4.079 4.350 -0.254 0.000 0.193 111 E C 2.361 178.926 176.600 -0.057 0.000 0.989 111 E CA 1.109 57.423 56.400 -0.143 0.000 0.800 111 E CB -0.805 28.843 29.700 -0.087 0.000 0.746 111 E HN 0.580 nan 8.360 nan 0.000 0.452 112 C N 1.096 120.380 119.300 -0.028 0.000 2.413 112 C HA -0.105 4.202 4.460 -0.254 0.000 0.277 112 C C 2.513 177.465 174.990 -0.063 0.000 1.265 112 C CA 0.570 59.564 59.018 -0.042 0.000 1.752 112 C CB -0.761 26.974 27.740 -0.009 0.000 1.998 112 C HN 0.476 nan 8.230 nan 0.000 0.489 113 E N 0.591 120.752 120.200 -0.064 0.000 2.046 113 E HA -0.171 4.027 4.350 -0.254 0.000 0.190 113 E C 2.074 178.612 176.600 -0.103 0.000 0.982 113 E CA 0.938 57.288 56.400 -0.082 0.000 0.800 113 E CB -0.284 29.370 29.700 -0.077 0.000 0.756 113 E HN 0.679 nan 8.360 nan 0.000 0.449 114 E N 0.821 120.966 120.200 -0.093 0.000 2.171 114 E HA -0.233 3.964 4.350 -0.254 0.000 0.197 114 E C 2.036 178.594 176.600 -0.070 0.000 0.997 114 E CA 0.983 57.333 56.400 -0.083 0.000 0.810 114 E CB -0.156 29.543 29.700 -0.001 0.000 0.738 114 E HN 0.211 nan 8.360 nan 0.000 0.467 115 A N 1.549 124.331 122.820 -0.063 0.000 1.873 115 A HA -0.046 4.122 4.320 -0.254 0.000 0.215 115 A C 2.439 179.972 177.584 -0.085 0.000 1.186 115 A CA 1.510 53.511 52.037 -0.060 0.000 0.616 115 A CB -0.611 18.349 19.000 -0.066 0.000 0.823 115 A HN 0.290 nan 8.150 nan 0.000 0.442 116 A N 0.037 122.796 122.820 -0.103 0.000 1.908 116 A HA -0.128 4.040 4.320 -0.254 0.000 0.218 116 A C 2.109 179.592 177.584 -0.169 0.000 1.181 116 A CA 1.679 53.643 52.037 -0.122 0.000 0.627 116 A CB -0.652 18.277 19.000 -0.118 0.000 0.818 116 A HN 0.512 nan 8.150 nan 0.000 0.445 117 I N -1.455 118.999 120.570 -0.194 0.000 2.252 117 I HA -0.194 3.823 4.170 -0.254 0.000 0.245 117 I C 2.677 178.670 176.117 -0.207 0.000 1.102 117 I CA 1.422 62.566 61.300 -0.261 0.000 1.385 117 I CB -0.290 37.541 38.000 -0.282 0.000 1.064 117 I HN 0.299 nan 8.210 nan 0.000 0.414 118 R N 0.633 121.061 120.500 -0.120 0.000 2.120 118 R HA -0.125 4.062 4.340 -0.254 0.000 0.234 118 R C 2.251 178.519 176.300 -0.054 0.000 1.123 118 R CA 1.184 57.257 56.100 -0.045 0.000 0.975 118 R CB -0.038 30.270 30.300 0.014 0.000 0.866 118 R HN 0.172 nan 8.270 nan 0.000 0.446 119 V N 0.506 120.373 119.914 -0.079 0.000 2.358 119 V HA -0.196 3.771 4.120 -0.254 0.000 0.246 119 V C 2.377 178.414 176.094 -0.095 0.000 1.047 119 V CA 1.904 64.161 62.300 -0.073 0.000 1.035 119 V CB -0.595 31.184 31.823 -0.073 0.000 0.658 119 V HN 0.490 nan 8.190 nan 0.000 0.452 120 A N -0.469 122.258 122.820 -0.156 0.000 1.898 120 A HA -0.104 4.064 4.320 -0.254 0.000 0.216 120 A C 2.234 179.695 177.584 -0.205 0.000 1.181 120 A CA 1.497 53.415 52.037 -0.199 0.000 0.620 120 A CB -0.509 18.277 19.000 -0.355 0.000 0.819 120 A HN 0.471 nan 8.150 nan 0.000 0.442 121 L N -0.605 120.479 121.223 -0.232 0.000 2.083 121 L HA -0.167 4.021 4.340 -0.254 0.000 0.209 121 L C 2.911 179.723 176.870 -0.097 0.000 1.083 121 L CA 1.495 56.188 54.840 -0.244 0.000 0.752 121 L CB -0.327 41.586 42.059 -0.243 0.000 0.899 121 L HN 0.512 nan 8.230 nan 0.000 0.433 122 S N -0.371 115.307 115.700 -0.036 0.000 2.383 122 S HA -0.200 4.118 4.470 -0.254 0.000 0.229 122 S C 1.501 176.098 174.600 -0.005 0.000 1.030 122 S CA 1.743 59.947 58.200 0.007 0.000 1.002 122 S CB -0.153 63.050 63.200 0.004 0.000 0.829 122 S HN 0.452 nan 8.310 nan 0.000 0.467 123 D N 0.802 121.183 120.400 -0.031 0.000 2.213 123 D HA 0.172 4.660 4.640 -0.254 0.000 0.205 123 D C 2.082 178.369 176.300 -0.021 0.000 0.961 123 D CA 1.079 55.067 54.000 -0.019 0.000 0.853 123 D CB -0.476 40.314 40.800 -0.017 0.000 0.967 123 D HN 0.490 nan 8.370 nan 0.000 0.496 124 A N 0.532 123.318 122.820 -0.057 0.000 1.935 124 A HA 0.368 4.535 4.320 -0.254 0.000 0.214 124 A C 1.475 179.028 177.584 -0.053 0.000 1.178 124 A CA 1.106 53.102 52.037 -0.067 0.000 0.640 124 A CB 0.172 19.093 19.000 -0.131 0.000 0.825 124 A HN 0.164 nan 8.150 nan 0.000 0.447 125 A N -0.538 122.252 122.820 -0.050 0.000 3.258 125 A HA 0.604 4.771 4.320 -0.254 0.000 0.318 125 A C -1.807 175.848 177.584 0.119 0.000 0.990 125 A CA -0.939 51.127 52.037 0.047 0.000 0.885 125 A CB 0.258 19.284 19.000 0.043 0.000 1.090 125 A HN 0.123 nan 8.150 nan 0.000 0.479 126 P HA -0.159 nan 4.420 nan 0.000 0.218 126 P C 1.042 178.404 177.300 0.103 0.000 1.146 126 P CA 1.118 64.264 63.100 0.077 0.000 0.813 126 P CB 0.173 31.904 31.700 0.051 0.000 0.778 127 L N -4.082 117.218 121.223 0.127 0.000 2.592 127 L HA 0.106 4.293 4.340 -0.254 0.000 0.227 127 L C 1.305 178.273 176.870 0.162 0.000 1.127 127 L CA -0.393 54.517 54.840 0.116 0.000 0.884 127 L CB -0.410 41.706 42.059 0.095 0.000 1.065 127 L HN 0.001 nan 8.230 nan 0.000 0.457 134 A N 1.488 124.077 122.820 -0.386 0.000 2.070 134 A HA -0.119 4.048 4.320 -0.254 0.000 0.220 134 A C 1.880 179.271 177.584 -0.323 0.000 1.159 134 A CA 1.495 53.219 52.037 -0.521 0.000 0.656 134 A CB -0.477 18.438 19.000 -0.142 0.000 0.800 134 A HN 0.216 nan 8.150 nan 0.000 0.453 135 R N -1.028 119.353 120.500 -0.199 0.000 2.161 135 R HA -0.016 4.171 4.340 -0.254 0.000 0.213 135 R C 1.975 178.197 176.300 -0.131 0.000 1.055 135 R CA 1.078 57.101 56.100 -0.128 0.000 0.996 135 R CB -0.143 30.109 30.300 -0.080 0.000 0.901 135 R HN 0.687 nan 8.270 nan 0.000 0.456 136 E N 0.608 120.710 120.200 -0.162 0.000 2.106 136 E HA -0.120 4.077 4.350 -0.254 0.000 0.192 136 E C 1.809 178.320 176.600 -0.149 0.000 0.984 136 E CA 0.836 57.157 56.400 -0.132 0.000 0.806 136 E CB 0.270 29.898 29.700 -0.120 0.000 0.750 136 E HN 0.036 nan 8.360 nan 0.000 0.458 137 V N 1.123 120.884 119.914 -0.255 0.000 2.323 137 V HA -0.233 3.735 4.120 -0.254 0.000 0.244 137 V C 2.154 178.169 176.094 -0.132 0.000 1.041 137 V CA 1.672 63.826 62.300 -0.243 0.000 1.025 137 V CB -0.380 31.137 31.823 -0.509 0.000 0.656 137 V HN 0.207 nan 8.190 nan 0.000 0.451 138 K N 0.375 120.697 120.400 -0.129 0.000 2.044 138 K HA -0.214 3.953 4.320 -0.254 0.000 0.210 138 K C 2.330 178.909 176.600 -0.036 0.000 1.049 138 K CA 1.682 57.940 56.287 -0.048 0.000 0.927 138 K CB -0.504 31.971 32.500 -0.042 0.000 0.713 138 K HN 0.472 nan 8.250 nan 0.000 0.443 139 A N 1.457 124.248 122.820 -0.048 0.000 1.908 139 A HA -0.224 3.943 4.320 -0.254 0.000 0.218 139 A C 2.084 179.663 177.584 -0.009 0.000 1.181 139 A CA 1.826 53.847 52.037 -0.028 0.000 0.627 139 A CB -0.415 18.565 19.000 -0.033 0.000 0.818 139 A HN 0.237 nan 8.150 nan 0.000 0.445 140 E N -0.032 120.160 120.200 -0.013 0.000 2.106 140 E HA -0.017 4.181 4.350 -0.254 0.000 0.192 140 E C 2.043 178.663 176.600 0.034 0.000 0.984 140 E CA 1.220 57.626 56.400 0.009 0.000 0.806 140 E CB -0.868 28.834 29.700 0.003 0.000 0.750 140 E HN 0.425 nan 8.360 nan 0.000 0.458 141 G N 0.691 109.510 108.800 0.032 0.000 2.491 141 G HA2 -0.309 3.498 3.960 -0.254 0.000 0.218 141 G HA3 -0.309 3.498 3.960 -0.254 0.000 0.218 141 G C 1.730 176.675 174.900 0.074 0.000 1.180 141 G CA 1.712 46.848 45.100 0.059 0.000 0.774 141 G HN 0.460 nan 8.290 nan 0.000 0.562 142 A N 0.700 123.542 122.820 0.036 0.000 1.873 142 A HA -0.142 4.026 4.320 -0.254 0.000 0.218 142 A C 2.506 180.167 177.584 0.128 0.000 1.193 142 A CA 2.051 54.121 52.037 0.055 0.000 0.629 142 A CB -0.505 18.502 19.000 0.011 0.000 0.826 142 A HN 0.267 nan 8.150 nan 0.000 0.447 143 R N -0.672 119.880 120.500 0.086 0.000 2.096 143 R HA -0.127 4.060 4.340 -0.254 0.000 0.240 143 R C 2.169 178.533 176.300 0.107 0.000 1.139 143 R CA 1.571 57.722 56.100 0.084 0.000 0.952 143 R CB -1.240 29.091 30.300 0.052 0.000 0.854 143 R HN 0.447 nan 8.270 nan 0.000 0.436 144 V N 0.653 120.634 119.914 0.113 0.000 2.343 144 V HA -0.239 3.728 4.120 -0.254 0.000 0.247 144 V C 2.102 178.291 176.094 0.159 0.000 1.051 144 V CA 1.671 64.038 62.300 0.112 0.000 1.036 144 V CB -0.620 31.259 31.823 0.094 0.000 0.654 144 V HN 0.154 nan 8.190 nan 0.000 0.451 145 F N 0.543 120.524 119.950 0.051 0.000 2.161 145 F HA -0.210 4.170 4.527 -0.245 0.000 0.300 145 F C 2.610 178.508 175.800 0.163 0.000 1.089 145 F CA 1.677 59.734 58.000 0.096 0.000 1.282 145 F CB -0.097 38.925 39.000 0.037 0.000 1.010 145 F HN 0.144 nan 8.300 nan 0.000 0.485 146 Q N 0.003 119.950 119.800 0.244 0.000 2.119 146 Q HA -0.128 4.059 4.340 -0.254 0.000 0.201 146 Q C 2.526 178.547 176.000 0.036 0.000 0.972 146 Q CA 1.326 57.211 55.803 0.137 0.000 0.847 146 Q CB -0.901 27.906 28.738 0.116 0.000 0.903 146 Q HN 0.518 nan 8.270 nan 0.000 0.433 147 A N 0.497 123.346 122.820 0.047 0.000 1.972 147 A HA -0.163 4.004 4.320 -0.254 0.000 0.219 147 A C 1.882 179.463 177.584 -0.004 0.000 1.169 147 A CA 1.133 53.181 52.037 0.018 0.000 0.635 147 A CB -0.734 18.288 19.000 0.037 0.000 0.810 147 A HN 0.393 nan 8.150 nan 0.000 0.446 148 F N 0.543 120.384 119.950 -0.182 0.000 2.146 148 F HA -0.076 4.290 4.527 -0.269 0.000 0.298 148 F C 1.790 177.423 175.800 -0.277 0.000 1.096 148 F CA 1.356 59.205 58.000 -0.253 0.000 1.275 148 F CB -0.261 38.503 39.000 -0.393 0.000 1.008 148 F HN 0.119 nan 8.300 nan 0.000 0.480 149 L N 0.199 121.158 121.223 -0.440 0.000 2.042 149 L HA -0.240 3.947 4.340 -0.254 0.000 0.210 149 L C 2.727 179.404 176.870 -0.321 0.000 1.076 149 L CA 1.765 56.342 54.840 -0.437 0.000 0.749 149 L CB -0.728 41.221 42.059 -0.183 0.000 0.893 149 L HN 0.154 nan 8.230 nan 0.000 0.432 150 R N -0.067 120.312 120.500 -0.202 0.000 2.105 150 R HA -0.215 3.972 4.340 -0.254 0.000 0.239 150 R C 2.296 178.491 176.300 -0.175 0.000 1.135 150 R CA 1.624 57.639 56.100 -0.143 0.000 0.967 150 R CB -0.055 30.194 30.300 -0.085 0.000 0.861 150 R HN 0.355 nan 8.270 nan 0.000 0.442 151 E N -0.812 119.248 120.200 -0.233 0.000 2.122 151 E HA -0.092 4.105 4.350 -0.254 0.000 0.190 151 E C 1.514 177.942 176.600 -0.288 0.000 0.977 151 E CA 0.915 57.182 56.400 -0.221 0.000 0.820 151 E CB 0.082 29.668 29.700 -0.190 0.000 0.770 151 E HN 0.427 nan 8.360 nan 0.000 0.462 152 A N 0.585 123.124 122.820 -0.468 0.000 2.021 152 A HA 0.103 4.271 4.320 -0.254 0.000 0.216 152 A C 1.271 178.678 177.584 -0.296 0.000 1.163 152 A CA 0.340 52.102 52.037 -0.459 0.000 0.676 152 A CB 0.173 18.704 19.000 -0.782 0.000 0.818 152 A HN 0.207 nan 8.150 nan 0.000 0.453 153 L N 0.465 121.533 121.223 -0.259 0.000 2.637 153 L HA 0.253 4.441 4.340 -0.254 0.000 0.241 153 L C -1.932 174.856 176.870 -0.136 0.000 1.398 153 L CA -1.272 53.458 54.840 -0.182 0.000 0.895 153 L CB 1.654 43.604 42.059 -0.182 0.000 1.183 153 L HN 0.114 nan 8.230 nan 0.000 0.497 154 P HA -0.099 nan 4.420 nan 0.000 0.223 154 P C 0.600 177.858 177.300 -0.070 0.000 1.151 154 P CA 1.085 64.131 63.100 -0.089 0.000 0.787 154 P CB 0.558 32.210 31.700 -0.080 0.000 0.788 155 E N -0.442 119.716 120.200 -0.070 0.000 2.558 155 E HA 0.174 4.371 4.350 -0.254 0.000 0.205 155 E C -0.153 176.415 176.600 -0.054 0.000 1.006 155 E CA -0.227 56.141 56.400 -0.055 0.000 0.961 155 E CB 0.947 30.617 29.700 -0.050 0.000 1.044 155 E HN 0.103 nan 8.360 nan 0.000 0.465 156 V N 1.618 121.494 119.914 -0.064 0.000 2.394 156 V HA 0.413 4.381 4.120 -0.254 0.000 0.282 156 V C 0.596 176.662 176.094 -0.047 0.000 1.031 156 V CA -1.003 61.261 62.300 -0.059 0.000 0.881 156 V CB 1.245 33.021 31.823 -0.078 0.000 0.982 156 V HN 0.177 nan 8.190 nan 0.000 0.451 157 A N 3.127 125.927 122.820 -0.033 0.000 2.555 157 A HA 0.106 4.274 4.320 -0.254 0.000 0.233 157 A C 1.391 178.963 177.584 -0.022 0.000 1.060 157 A CA 0.356 52.379 52.037 -0.024 0.000 0.759 157 A CB -0.021 18.969 19.000 -0.016 0.000 0.995 157 A HN 1.042 nan 8.150 nan 0.000 0.506 158 E N 1.966 122.155 120.200 -0.017 0.000 2.118 158 E HA -0.153 4.045 4.350 -0.254 0.000 0.195 158 E C 1.957 178.556 176.600 -0.003 0.000 0.992 158 E CA 2.155 58.548 56.400 -0.012 0.000 0.804 158 E CB -0.240 29.454 29.700 -0.009 0.000 0.741 158 E HN 0.777 nan 8.360 nan 0.000 0.458 159 A N 0.611 123.431 122.820 0.000 0.000 1.902 159 A HA -0.203 3.965 4.320 -0.254 0.000 0.217 159 A C 2.076 179.668 177.584 0.014 0.000 1.181 159 A CA 1.667 53.708 52.037 0.008 0.000 0.623 159 A CB -0.536 18.469 19.000 0.007 0.000 0.818 159 A HN 0.345 nan 8.150 nan 0.000 0.443 160 E N -0.875 119.329 120.200 0.008 0.000 2.072 160 E HA -0.192 4.005 4.350 -0.254 0.000 0.191 160 E C 2.333 178.938 176.600 0.009 0.000 0.985 160 E CA 1.075 57.482 56.400 0.012 0.000 0.801 160 E CB -0.140 29.558 29.700 -0.003 0.000 0.750 160 E HN 0.560 nan 8.360 nan 0.000 0.452 161 R N 0.563 121.058 120.500 -0.008 0.000 2.073 161 R HA -0.118 4.069 4.340 -0.254 0.000 0.234 161 R C 2.535 178.852 176.300 0.027 0.000 1.134 161 R CA 1.572 57.663 56.100 -0.014 0.000 0.952 161 R CB -0.094 30.186 30.300 -0.034 0.000 0.850 161 R HN -0.022 nan 8.270 nan 0.000 0.433 162 S N 0.779 116.497 115.700 0.031 0.000 2.359 162 S HA -0.197 4.121 4.470 -0.254 0.000 0.223 162 S C 1.705 176.344 174.600 0.065 0.000 1.039 162 S CA 1.502 59.731 58.200 0.048 0.000 1.042 162 S CB -0.403 62.817 63.200 0.034 0.000 0.915 162 S HN 0.274 nan 8.310 nan 0.000 0.439 163 L N 1.663 122.922 121.223 0.060 0.000 2.042 163 L HA -0.048 4.140 4.340 -0.254 0.000 0.210 163 L C 2.308 179.251 176.870 0.123 0.000 1.076 163 L CA 2.035 56.920 54.840 0.076 0.000 0.749 163 L CB -1.061 41.040 42.059 0.070 0.000 0.893 163 L HN 0.255 nan 8.230 nan 0.000 0.432 164 A N -0.700 122.202 122.820 0.136 0.000 1.898 164 A HA -0.027 4.140 4.320 -0.254 0.000 0.216 164 A C 2.343 180.066 177.584 0.231 0.000 1.181 164 A CA 1.429 53.590 52.037 0.206 0.000 0.620 164 A CB -1.545 17.462 19.000 0.010 0.000 0.819 164 A HN 0.519 nan 8.150 nan 0.000 0.442 165 G N -0.245 108.677 108.800 0.203 0.000 2.418 165 G HA2 -0.296 3.512 3.960 -0.254 0.000 0.217 165 G HA3 -0.296 3.512 3.960 -0.254 0.000 0.217 165 G C 1.391 176.369 174.900 0.131 0.000 1.158 165 G CA 1.257 46.529 45.100 0.287 0.000 0.771 165 G HN 0.531 nan 8.290 nan 0.000 0.545 166 D N 0.447 120.900 120.400 0.089 0.000 2.103 166 D HA -0.151 4.336 4.640 -0.254 0.000 0.190 166 D C 2.451 178.752 176.300 0.002 0.000 0.997 166 D CA 1.251 55.269 54.000 0.031 0.000 0.833 166 D CB -0.245 40.575 40.800 0.034 0.000 0.961 166 D HN 0.190 nan 8.370 nan 0.000 0.447 167 L N 0.707 121.960 121.223 0.049 0.000 2.056 167 L HA -0.075 4.112 4.340 -0.254 0.000 0.207 167 L C 2.566 179.425 176.870 -0.018 0.000 1.078 167 L CA 1.228 56.079 54.840 0.019 0.000 0.749 167 L CB -0.724 41.369 42.059 0.056 0.000 0.901 167 L HN 0.105 nan 8.230 nan 0.000 0.433 168 L N -0.855 120.390 121.223 0.038 0.000 1.989 168 L HA -0.250 3.937 4.340 -0.254 0.000 0.211 168 L C 2.563 179.222 176.870 -0.352 0.000 1.071 168 L CA 2.145 56.935 54.840 -0.084 0.000 0.749 168 L CB -1.165 40.904 42.059 0.017 0.000 0.890 168 L HN 0.512 nan 8.230 nan 0.000 0.431 169 T N -5.028 109.254 114.554 -0.453 0.000 2.821 169 T HA -0.147 4.050 4.350 -0.254 0.000 0.267 169 T C 1.796 176.314 174.700 -0.302 0.000 1.046 169 T CA 1.556 63.354 62.100 -0.504 0.000 1.139 169 T CB -0.690 67.926 68.868 -0.419 0.000 0.871 169 T HN 0.197 nan 8.240 nan 0.000 0.454 170 T N 1.982 116.425 114.554 -0.184 0.000 2.746 170 T HA -0.089 4.108 4.350 -0.254 0.000 0.267 170 T C 2.198 176.829 174.700 -0.116 0.000 1.039 170 T CA 1.880 63.909 62.100 -0.117 0.000 1.142 170 T CB -0.834 67.990 68.868 -0.073 0.000 0.866 170 T HN 0.508 nan 8.240 nan 0.000 0.444 171 T N 2.200 116.674 114.554 -0.132 0.000 2.770 171 T HA 0.025 4.223 4.350 -0.254 0.000 0.263 171 T C 1.876 176.501 174.700 -0.125 0.000 1.039 171 T CA 0.590 62.628 62.100 -0.104 0.000 1.142 171 T CB -0.440 68.367 68.868 -0.102 0.000 0.868 171 T HN 0.075 nan 8.240 nan 0.000 0.435 172 L N 1.650 122.733 121.223 -0.234 0.000 1.990 172 L HA 0.004 4.191 4.340 -0.254 0.000 0.213 172 L C 2.576 179.249 176.870 -0.328 0.000 1.072 172 L CA 2.267 56.897 54.840 -0.351 0.000 0.755 172 L CB -1.352 40.340 42.059 -0.610 0.000 0.889 172 L HN 0.312 nan 8.230 nan 0.000 0.432 173 G N -1.433 107.167 108.800 -0.333 0.000 2.421 173 G HA2 -0.233 3.574 3.960 -0.254 0.000 0.216 173 G HA3 -0.233 3.574 3.960 -0.254 0.000 0.216 173 G C 1.572 176.544 174.900 0.120 0.000 1.171 173 G CA 1.016 46.105 45.100 -0.019 0.000 0.775 173 G HN 0.674 nan 8.290 nan 0.000 0.543 174 A N -0.125 122.719 122.820 0.040 0.000 1.873 174 A HA 0.144 4.311 4.320 -0.254 0.000 0.215 174 A C 2.607 180.252 177.584 0.101 0.000 1.186 174 A CA 1.824 53.898 52.037 0.062 0.000 0.616 174 A CB -0.585 18.429 19.000 0.024 0.000 0.823 174 A HN 0.254 nan 8.150 nan 0.000 0.442 175 V N -0.100 119.874 119.914 0.101 0.000 2.323 175 V HA -0.113 3.854 4.120 -0.254 0.000 0.244 175 V C 2.844 179.094 176.094 0.260 0.000 1.041 175 V CA 1.763 64.161 62.300 0.165 0.000 1.025 175 V CB -1.473 30.426 31.823 0.126 0.000 0.656 175 V HN 0.595 nan 8.190 nan 0.000 0.451 176 G N -0.146 108.823 108.800 0.281 0.000 2.476 176 G HA2 -0.365 3.442 3.960 -0.254 0.000 0.218 176 G HA3 -0.365 3.442 3.960 -0.254 0.000 0.218 176 G C 1.643 176.730 174.900 0.313 0.000 1.164 176 G CA 1.380 46.714 45.100 0.390 0.000 0.768 176 G HN 0.496 nan 8.290 nan 0.000 0.560 177 K N -0.050 120.504 120.400 0.256 0.000 2.026 177 K HA -0.105 4.062 4.320 -0.254 0.000 0.208 177 K C 2.554 179.222 176.600 0.115 0.000 1.048 177 K CA 1.626 58.008 56.287 0.160 0.000 0.929 177 K CB -0.245 32.339 32.500 0.140 0.000 0.713 177 K HN 0.435 nan 8.250 nan 0.000 0.439 178 Q N -0.416 119.459 119.800 0.125 0.000 2.084 178 Q HA -0.211 3.976 4.340 -0.254 0.000 0.202 178 Q C 1.921 177.962 176.000 0.068 0.000 0.978 178 Q CA 1.711 57.566 55.803 0.087 0.000 0.844 178 Q CB -0.223 28.573 28.738 0.097 0.000 0.898 178 Q HN 0.371 nan 8.270 nan 0.000 0.426 179 F N 1.067 120.979 119.950 -0.063 0.000 2.154 179 F HA -0.202 4.176 4.527 -0.248 0.000 0.301 179 F C 2.216 177.930 175.800 -0.144 0.000 1.087 179 F CA 1.813 59.685 58.000 -0.213 0.000 1.274 179 F CB -0.508 38.310 39.000 -0.304 0.000 1.009 179 F HN 0.186 nan 8.300 nan 0.000 0.485 180 S N -0.848 114.787 115.700 -0.108 0.000 2.603 180 S HA -0.033 4.285 4.470 -0.254 0.000 0.220 180 S C 1.433 175.940 174.600 -0.155 0.000 0.967 180 S CA 0.480 58.573 58.200 -0.178 0.000 0.920 180 S CB -0.789 62.389 63.200 -0.037 0.000 0.773 180 S HN 0.605 nan 8.310 nan 0.000 0.529 181 E N 1.180 121.302 120.200 -0.131 0.000 2.409 181 E HA -0.065 4.133 4.350 -0.254 0.000 0.198 181 E C 0.931 177.455 176.600 -0.126 0.000 1.024 181 E CA 0.544 56.886 56.400 -0.097 0.000 0.861 181 E CB 0.009 29.672 29.700 -0.060 0.000 0.788 181 E HN 0.912 nan 8.360 nan 0.000 0.521 182 Q N 0.211 119.892 119.800 -0.199 0.000 2.451 182 Q HA 0.462 4.650 4.340 -0.254 0.000 0.281 182 Q C -2.927 172.932 176.000 -0.235 0.000 1.099 182 Q CA -2.650 53.040 55.803 -0.188 0.000 0.806 182 Q CB 1.736 30.368 28.738 -0.176 0.000 1.419 182 Q HN -0.289 nan 8.270 nan 0.000 0.427 183 P HA 0.128 nan 4.420 nan 0.000 0.268 183 P C -1.147 176.036 177.300 -0.195 0.000 1.205 183 P CA -0.164 62.840 63.100 -0.160 0.000 0.771 183 P CB 0.527 32.165 31.700 -0.104 0.000 0.858 184 R N 1.181 121.569 120.500 -0.188 0.000 2.686 184 R HA 0.445 4.632 4.340 -0.254 0.000 0.286 184 R C 0.167 176.436 176.300 -0.052 0.000 0.969 184 R CA -0.724 55.274 56.100 -0.169 0.000 0.898 184 R CB 1.565 31.704 30.300 -0.267 0.000 1.183 184 R HN 0.562 nan 8.270 nan 0.000 0.456 185 S N 0.041 115.735 115.700 -0.009 0.000 2.600 185 S HA 0.020 4.337 4.470 -0.254 0.000 0.265 185 S C 1.179 175.810 174.600 0.053 0.000 1.325 185 S CA -0.360 57.851 58.200 0.018 0.000 1.002 185 S CB 1.292 64.506 63.200 0.023 0.000 0.921 185 S HN 0.639 nan 8.310 nan 0.000 0.554 186 E N 1.584 121.810 120.200 0.044 0.000 2.085 186 E HA -0.119 4.078 4.350 -0.254 0.000 0.194 186 E C 2.041 178.685 176.600 0.073 0.000 0.994 186 E CA 1.941 58.375 56.400 0.055 0.000 0.801 186 E CB -0.981 28.742 29.700 0.038 0.000 0.743 186 E HN 0.804 nan 8.360 nan 0.000 0.453 187 A N 0.504 123.362 122.820 0.064 0.000 1.933 187 A HA -0.199 3.969 4.320 -0.254 0.000 0.218 187 A C 2.148 179.795 177.584 0.104 0.000 1.175 187 A CA 1.676 53.755 52.037 0.070 0.000 0.628 187 A CB -0.588 18.445 19.000 0.054 0.000 0.814 187 A HN 0.386 nan 8.150 nan 0.000 0.444 188 E N -0.337 119.943 120.200 0.132 0.000 2.051 188 E HA -0.166 4.031 4.350 -0.254 0.000 0.192 188 E C 1.896 178.683 176.600 0.311 0.000 0.991 188 E CA 1.276 57.807 56.400 0.218 0.000 0.799 188 E CB -0.264 29.563 29.700 0.213 0.000 0.748 188 E HN 0.700 nan 8.360 nan 0.000 0.449 189 I N 1.103 121.856 120.570 0.304 0.000 2.163 189 I HA -0.316 3.702 4.170 -0.254 0.000 0.243 189 I C 2.281 178.487 176.117 0.147 0.000 1.085 189 I CA 1.432 62.912 61.300 0.300 0.000 1.347 189 I CB -0.284 37.857 38.000 0.234 0.000 1.044 189 I HN 0.137 nan 8.210 nan 0.000 0.408 190 E N 0.298 120.565 120.200 0.111 0.000 2.077 190 E HA -0.214 3.984 4.350 -0.254 0.000 0.193 190 E C 2.386 179.015 176.600 0.048 0.000 0.989 190 E CA 0.953 57.393 56.400 0.067 0.000 0.800 190 E CB -0.078 29.655 29.700 0.055 0.000 0.746 190 E HN 0.350 nan 8.360 nan 0.000 0.452 191 R N -0.441 120.099 120.500 0.066 0.000 2.096 191 R HA -0.156 4.032 4.340 -0.254 0.000 0.235 191 R C 2.179 178.486 176.300 0.013 0.000 1.127 191 R CA 1.250 57.379 56.100 0.048 0.000 0.968 191 R CB -0.209 30.139 30.300 0.080 0.000 0.861 191 R HN 0.243 nan 8.270 nan 0.000 0.440 192 Y N 0.534 120.747 120.300 -0.146 0.000 2.184 192 Y HA -0.133 4.266 4.550 -0.250 0.000 0.290 192 Y C 2.244 177.974 175.900 -0.284 0.000 1.129 192 Y CA 1.317 59.220 58.100 -0.327 0.000 1.144 192 Y CB -0.330 37.609 38.460 -0.869 0.000 0.995 192 Y HN 0.066 nan 8.280 nan 0.000 0.513 193 A N 0.105 122.866 122.820 -0.097 0.000 1.917 193 A HA -0.314 3.853 4.320 -0.254 0.000 0.219 193 A C 2.204 179.738 177.584 -0.083 0.000 1.182 193 A CA 2.191 54.189 52.037 -0.065 0.000 0.633 193 A CB -0.927 18.080 19.000 0.012 0.000 0.819 193 A HN 0.663 nan 8.150 nan 0.000 0.448 194 E N -0.264 119.893 120.200 -0.071 0.000 2.047 194 E HA -0.097 4.101 4.350 -0.254 0.000 0.191 194 E C 2.196 178.737 176.600 -0.099 0.000 0.987 194 E CA 1.037 57.401 56.400 -0.058 0.000 0.799 194 E CB -0.304 29.376 29.700 -0.032 0.000 0.752 194 E HN 0.518 nan 8.360 nan 0.000 0.449 195 A N 1.330 124.053 122.820 -0.161 0.000 1.883 195 A HA -0.195 3.972 4.320 -0.254 0.000 0.217 195 A C 2.185 179.629 177.584 -0.233 0.000 1.186 195 A CA 1.546 53.458 52.037 -0.208 0.000 0.624 195 A CB -0.799 18.027 19.000 -0.290 0.000 0.822 195 A HN 0.411 nan 8.150 nan 0.000 0.444 196 L N -0.290 120.743 121.223 -0.317 0.000 2.046 196 L HA -0.056 4.132 4.340 -0.254 0.000 0.208 196 L C 2.624 179.424 176.870 -0.117 0.000 1.077 196 L CA 2.265 56.958 54.840 -0.245 0.000 0.747 196 L CB -0.832 41.072 42.059 -0.257 0.000 0.896 196 L HN 0.341 nan 8.230 nan 0.000 0.432 197 A N -1.088 121.682 122.820 -0.083 0.000 1.930 197 A HA -0.109 4.058 4.320 -0.254 0.000 0.217 197 A C 1.196 178.770 177.584 -0.016 0.000 1.175 197 A CA 0.979 52.999 52.037 -0.028 0.000 0.627 197 A CB -0.792 18.202 19.000 -0.010 0.000 0.815 197 A HN 0.494 nan 8.150 nan 0.000 0.443 201 C N 1.563 120.923 119.300 0.099 0.000 2.429 201 C HA -0.044 4.264 4.460 -0.254 0.000 0.277 201 C C 2.951 177.989 174.990 0.079 0.000 1.262 201 C CA 1.438 60.508 59.018 0.088 0.000 1.733 201 C CB -0.779 26.997 27.740 0.060 0.000 2.010 201 C HN 0.629 nan 8.230 nan 0.000 0.483 202 A N -0.435 122.432 122.820 0.079 0.000 1.908 202 A HA -0.254 3.913 4.320 -0.254 0.000 0.218 202 A C 2.031 179.693 177.584 0.129 0.000 1.181 202 A CA 1.984 54.068 52.037 0.078 0.000 0.627 202 A CB -0.976 18.062 19.000 0.063 0.000 0.818 202 A HN 0.649 nan 8.150 nan 0.000 0.445 203 Y N -0.091 120.216 120.300 0.013 0.000 2.200 203 Y HA -0.114 4.417 4.550 -0.031 0.000 0.290 203 Y C 1.993 177.909 175.900 0.027 0.000 1.137 203 Y CA 1.433 59.544 58.100 0.017 0.000 1.163 203 Y CB -0.516 37.955 38.460 0.019 0.000 0.988 203 Y HN 0.238 nan 8.280 nan 0.000 0.518 204 L N 0.697 121.906 121.223 -0.023 0.000 2.017 204 L HA -0.089 4.098 4.340 -0.254 0.000 0.208 204 L C 2.448 179.257 176.870 -0.102 0.000 1.073 204 L CA 2.286 57.059 54.840 -0.112 0.000 0.745 204 L CB -1.440 40.628 42.059 0.014 0.000 0.894 204 L HN 0.232 nan 8.230 nan 0.000 0.432 205 A N -0.645 122.155 122.820 -0.034 0.000 1.933 205 A HA -0.091 4.076 4.320 -0.254 0.000 0.218 205 A C 2.430 179.992 177.584 -0.037 0.000 1.175 205 A CA 1.824 53.843 52.037 -0.030 0.000 0.628 205 A CB -1.117 17.883 19.000 -0.001 0.000 0.814 205 A HN 0.583 nan 8.150 nan 0.000 0.444 206 A N -0.237 122.570 122.820 -0.022 0.000 1.898 206 A HA 0.011 4.179 4.320 -0.254 0.000 0.216 206 A C 2.132 179.685 177.584 -0.052 0.000 1.181 206 A CA 1.362 53.394 52.037 -0.009 0.000 0.620 206 A CB -0.614 18.418 19.000 0.053 0.000 0.819 206 A HN 0.461 nan 8.150 nan 0.000 0.442 207 L N -0.616 120.526 121.223 -0.134 0.000 2.043 207 L HA -0.183 4.004 4.340 -0.254 0.000 0.212 207 L C 2.659 179.459 176.870 -0.118 0.000 1.075 207 L CA 1.313 56.052 54.840 -0.168 0.000 0.752 207 L CB -0.592 41.284 42.059 -0.305 0.000 0.891 207 L HN 0.495 nan 8.230 nan 0.000 0.432 208 G N -1.585 107.150 108.800 -0.109 0.000 2.623 208 G HA2 -0.075 3.732 3.960 -0.254 0.000 0.214 208 G HA3 -0.075 3.732 3.960 -0.254 0.000 0.214 208 G C 0.647 175.510 174.900 -0.061 0.000 1.138 208 G CA -0.067 44.980 45.100 -0.089 0.000 0.794 208 G HN 0.210 nan 8.290 nan 0.000 0.535 209 E N 0.000 120.171 120.200 -0.048 0.000 2.725 209 E HA 0.000 4.197 4.350 -0.254 0.000 0.291 209 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 209 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440