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 2nq8_1_A DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIDKD KKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SRAATAINK 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.594 176.600 -0.010 0.000 1.382 97 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 97 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 98 D N 1.309 121.699 120.400 -0.017 0.000 2.193 98 D HA 0.456 5.096 4.640 0.000 0.000 0.244 98 D C 0.291 176.577 176.300 -0.025 0.000 1.064 98 D CA -0.134 53.858 54.000 -0.013 0.000 0.845 98 D CB 1.606 42.397 40.800 -0.015 0.000 1.148 98 D HN 0.014 nan 8.370 nan 0.000 0.464 99 I N 1.205 121.770 120.570 -0.009 0.000 2.441 99 I HA 0.313 4.483 4.170 0.000 0.000 0.295 99 I C -0.195 175.927 176.117 0.010 0.000 0.994 99 I CA -0.861 60.429 61.300 -0.016 0.000 1.144 99 I CB 2.068 40.070 38.000 0.002 0.000 1.314 99 I HN 0.224 nan 8.210 nan 0.000 0.445 100 C N 6.862 126.155 119.300 -0.013 0.000 2.408 100 C HA 0.518 4.978 4.460 0.000 0.000 0.321 100 C C -0.579 174.450 174.990 0.065 0.000 1.245 100 C CA -0.730 58.295 59.018 0.012 0.000 1.523 100 C CB 0.460 28.169 27.740 -0.052 0.000 2.178 100 C HN 0.753 nan 8.230 nan 0.000 0.488 101 F N 7.681 127.598 119.950 -0.055 0.000 2.391 101 F HA 0.639 5.166 4.527 0.000 0.000 0.359 101 F C -0.200 175.519 175.800 -0.135 0.000 1.122 101 F CA -0.810 57.149 58.000 -0.069 0.000 1.120 101 F CB 0.546 39.566 39.000 0.033 0.000 1.142 101 F HN 0.422 nan 8.300 nan 0.000 0.483 102 I N 6.833 127.064 120.570 -0.565 0.000 2.306 102 I HA 0.290 4.460 4.170 0.000 0.000 0.288 102 I C 0.109 175.691 176.117 -0.893 0.000 1.036 102 I CA -0.440 60.549 61.300 -0.518 0.000 1.221 102 I CB 0.649 38.596 38.000 -0.089 0.000 1.385 102 I HN 0.625 nan 8.210 nan 0.000 0.472 103 A N 4.746 126.933 122.820 -1.055 0.000 2.260 103 A HA 0.727 5.047 4.320 0.000 0.000 0.308 103 A C 0.700 177.961 177.584 -0.538 0.000 1.254 103 A CA -0.019 51.365 52.037 -1.088 0.000 0.874 103 A CB 0.508 18.740 19.000 -1.280 0.000 1.153 103 A HN 1.156 nan 8.150 nan 0.000 0.527 104 G N 1.830 110.435 108.800 -0.325 0.000 2.599 104 G HA2 0.184 4.144 3.960 0.000 0.000 0.440 104 G HA3 0.184 4.144 3.960 0.000 0.000 0.440 104 G C -0.990 173.813 174.900 -0.161 0.000 1.018 104 G CA -0.410 44.576 45.100 -0.190 0.000 1.311 104 G HN 0.755 nan 8.290 nan 0.000 0.604 105 I N -0.212 120.262 120.570 -0.160 0.000 3.004 105 I HA 0.821 4.991 4.170 0.000 0.000 0.305 105 I C 0.992 176.968 176.117 -0.235 0.000 1.312 105 I CA 0.140 61.296 61.300 -0.239 0.000 0.992 105 I CB 1.873 39.611 38.000 -0.438 0.000 1.282 105 I HN 0.845 nan 8.210 nan 0.000 0.449 106 G N 2.315 110.994 108.800 -0.202 0.000 2.540 106 G HA2 0.188 4.148 3.960 0.000 0.000 0.163 106 G HA3 0.188 4.148 3.960 0.000 0.000 0.163 106 G C -0.595 174.392 174.900 0.145 0.000 1.501 106 G CA 0.433 45.510 45.100 -0.038 0.000 0.715 106 G HN 0.625 nan 8.290 nan 0.000 1.086 107 D N -1.475 118.914 120.400 -0.017 0.000 2.759 107 D HA 0.415 5.055 4.640 0.000 0.000 0.321 107 D C 0.588 176.620 176.300 -0.447 0.000 1.267 107 D CA 0.343 54.262 54.000 -0.135 0.000 0.933 107 D CB 0.369 41.127 40.800 -0.070 0.000 1.431 107 D HN 0.043 nan 8.370 nan 0.000 0.504 108 T N -3.058 111.064 114.554 -0.722 0.000 3.163 108 T HA 0.205 4.555 4.350 0.000 0.000 0.252 108 T C 0.043 174.469 174.700 -0.457 0.000 1.056 108 T CA -0.261 61.191 62.100 -1.081 0.000 0.947 108 T CB -0.581 67.264 68.868 -1.703 0.000 1.016 108 T HN 0.310 nan 8.240 nan 0.000 0.554 109 N N 1.122 119.669 118.700 -0.256 0.000 2.230 109 N HA 0.260 5.000 4.740 0.000 0.000 0.202 109 N C 0.860 176.282 175.510 -0.146 0.000 1.119 109 N CA -0.028 52.930 53.050 -0.155 0.000 0.851 109 N CB 0.869 39.278 38.487 -0.129 0.000 0.990 109 N HN 0.610 nan 8.380 nan 0.000 0.497 110 G N -0.873 107.859 108.800 -0.113 0.000 2.642 110 G HA2 0.273 4.233 3.960 0.000 0.000 0.291 110 G HA3 0.273 4.233 3.960 0.000 0.000 0.291 110 G C 0.046 174.916 174.900 -0.050 0.000 1.345 110 G CA -0.279 44.743 45.100 -0.131 0.000 1.043 110 G HN -0.031 nan 8.290 nan 0.000 0.528 111 Y N 0.488 120.801 120.300 0.022 0.000 2.337 111 Y HA 0.064 4.614 4.550 0.000 0.000 0.293 111 Y C 2.872 178.801 175.900 0.048 0.000 1.123 111 Y CA 0.916 59.035 58.100 0.031 0.000 1.201 111 Y CB -0.555 37.909 38.460 0.006 0.000 1.011 111 Y HN 0.514 nan 8.280 nan 0.000 0.545 112 G N -0.234 108.680 108.800 0.190 0.000 2.476 112 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 112 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 112 G C 1.719 176.748 174.900 0.216 0.000 1.164 112 G CA 0.802 45.986 45.100 0.141 0.000 0.768 112 G HN 0.531 nan 8.290 nan 0.000 0.560 113 W N 1.687 122.991 121.300 0.008 0.000 2.355 113 W HA -0.079 4.581 4.660 0.000 0.000 0.309 113 W C 2.477 179.039 176.519 0.072 0.000 1.206 113 W CA 1.467 58.828 57.345 0.027 0.000 1.284 113 W CB -0.440 28.975 29.460 -0.074 0.000 1.145 113 W HN 0.257 nan 8.180 nan 0.000 0.502 114 G N 0.959 109.908 108.800 0.249 0.000 2.442 114 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 114 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 114 G C 1.501 176.437 174.900 0.059 0.000 1.141 114 G CA 1.268 46.462 45.100 0.157 0.000 0.763 114 G HN 0.292 nan 8.290 nan 0.000 0.554 115 I N 1.164 121.774 120.570 0.066 0.000 2.252 115 I HA -0.117 4.053 4.170 0.000 0.000 0.245 115 I C 3.284 179.370 176.117 -0.052 0.000 1.102 115 I CA 0.876 62.180 61.300 0.006 0.000 1.385 115 I CB -0.289 37.716 38.000 0.009 0.000 1.064 115 I HN 0.239 nan 8.210 nan 0.000 0.414 116 A N 1.071 123.847 122.820 -0.073 0.000 1.902 116 A HA -0.217 4.103 4.320 0.000 0.000 0.217 116 A C 2.332 179.764 177.584 -0.253 0.000 1.181 116 A CA 1.614 53.545 52.037 -0.176 0.000 0.623 116 A CB -0.425 18.486 19.000 -0.148 0.000 0.818 116 A HN 0.323 nan 8.150 nan 0.000 0.443 117 K N -0.573 119.655 120.400 -0.288 0.000 2.026 117 K HA -0.122 4.198 4.320 0.000 0.000 0.208 117 K C 1.983 178.512 176.600 -0.118 0.000 1.048 117 K CA 1.337 57.487 56.287 -0.229 0.000 0.929 117 K CB -0.151 32.245 32.500 -0.173 0.000 0.713 117 K HN 0.382 nan 8.250 nan 0.000 0.439 118 E N 1.114 121.266 120.200 -0.079 0.000 2.077 118 E HA -0.139 4.211 4.350 0.000 0.000 0.193 118 E C 2.126 178.690 176.600 -0.060 0.000 0.989 118 E CA 0.904 57.273 56.400 -0.051 0.000 0.800 118 E CB -0.213 29.468 29.700 -0.031 0.000 0.746 118 E HN 0.290 nan 8.360 nan 0.000 0.452 119 L N 0.935 122.112 121.223 -0.077 0.000 2.131 119 L HA -0.153 4.187 4.340 0.000 0.000 0.210 119 L C 2.375 179.195 176.870 -0.083 0.000 1.092 119 L CA 0.787 55.580 54.840 -0.078 0.000 0.759 119 L CB -0.245 41.758 42.059 -0.093 0.000 0.903 119 L HN 0.017 nan 8.230 nan 0.000 0.435 120 S N -0.470 115.169 115.700 -0.101 0.000 2.419 120 S HA -0.165 4.305 4.470 0.000 0.000 0.233 120 S C 1.878 176.441 174.600 -0.061 0.000 1.016 120 S CA 1.017 59.162 58.200 -0.092 0.000 0.974 120 S CB -0.083 63.051 63.200 -0.110 0.000 0.786 120 S HN 0.372 nan 8.310 nan 0.000 0.492 121 K N 0.930 121.299 120.400 -0.051 0.000 2.097 121 K HA -0.011 4.309 4.320 0.000 0.000 0.206 121 K C 1.713 178.295 176.600 -0.031 0.000 1.049 121 K CA 0.930 57.196 56.287 -0.034 0.000 0.933 121 K CB -0.086 32.398 32.500 -0.027 0.000 0.717 121 K HN 0.247 nan 8.250 nan 0.000 0.442 122 R N 0.839 121.317 120.500 -0.036 0.000 2.356 122 R HA 0.100 4.440 4.340 0.000 0.000 0.234 122 R C -0.250 176.029 176.300 -0.034 0.000 0.929 122 R CA -0.051 56.031 56.100 -0.031 0.000 1.084 122 R CB 0.019 30.300 30.300 -0.031 0.000 1.105 122 R HN 0.198 nan 8.270 nan 0.000 0.515 123 N N 0.554 119.230 118.700 -0.041 0.000 2.735 123 N HA -0.133 4.607 4.740 0.000 0.000 0.248 123 N C -0.251 175.229 175.510 -0.052 0.000 1.083 123 N CA 1.204 54.228 53.050 -0.043 0.000 0.703 123 N CB -1.593 36.875 38.487 -0.031 0.000 1.005 123 N HN 0.226 nan 8.380 nan 0.000 0.550 124 V N -1.856 118.020 119.914 -0.064 0.000 2.567 124 V HA 0.532 4.652 4.120 0.000 0.000 0.289 124 V C 0.705 176.740 176.094 -0.099 0.000 1.049 124 V CA -0.725 61.533 62.300 -0.070 0.000 0.969 124 V CB 1.501 33.284 31.823 -0.067 0.000 0.995 124 V HN 0.019 nan 8.190 nan 0.000 0.471 125 K N 4.612 124.951 120.400 -0.102 0.000 2.298 125 K HA 0.614 4.934 4.320 0.000 0.000 0.280 125 K C -0.717 175.775 176.600 -0.179 0.000 1.032 125 K CA 0.061 56.263 56.287 -0.142 0.000 0.958 125 K CB 0.864 33.276 32.500 -0.146 0.000 0.978 125 K HN 0.714 nan 8.250 nan 0.000 0.472 126 I N 3.433 123.849 120.570 -0.256 0.000 2.441 126 I HA 0.355 4.525 4.170 0.000 0.000 0.295 126 I C -0.654 175.223 176.117 -0.400 0.000 0.994 126 I CA -0.496 60.583 61.300 -0.368 0.000 1.144 126 I CB 1.316 38.968 38.000 -0.580 0.000 1.314 126 I HN 0.377 nan 8.210 nan 0.000 0.445 127 I N 5.929 126.332 120.570 -0.279 0.000 2.418 127 I HA 0.335 4.505 4.170 0.000 0.000 0.287 127 I C -0.870 175.246 176.117 -0.002 0.000 1.008 127 I CA -0.468 60.791 61.300 -0.068 0.000 1.104 127 I CB 1.279 39.395 38.000 0.194 0.000 1.264 127 I HN 0.238 nan 8.210 nan 0.000 0.438 128 F N 3.435 123.468 119.950 0.139 0.000 2.408 128 F HA 0.571 5.098 4.527 0.000 0.000 0.344 128 F C 1.089 176.959 175.800 0.116 0.000 1.112 128 F CA -0.821 57.192 58.000 0.021 0.000 1.096 128 F CB 1.700 40.687 39.000 -0.022 0.000 1.129 128 F HN 0.452 nan 8.300 nan 0.000 0.486 129 G N 4.455 113.316 108.800 0.103 0.000 2.377 129 G HA2 0.585 4.546 3.960 0.000 0.000 0.316 129 G HA3 0.585 4.546 3.960 0.000 0.000 0.316 129 G C -1.017 173.951 174.900 0.113 0.000 1.115 129 G CA -0.307 44.878 45.100 0.140 0.000 0.952 129 G HN 0.392 nan 8.290 nan 0.000 0.441 130 I N 1.894 122.598 120.570 0.222 0.000 2.377 130 I HA 0.296 4.466 4.170 0.000 0.000 0.293 130 I C -0.251 176.038 176.117 0.286 0.000 0.987 130 I CA -1.113 60.268 61.300 0.135 0.000 1.185 130 I CB 1.706 39.717 38.000 0.018 0.000 1.341 130 I HN 0.552 nan 8.210 nan 0.000 0.455 131 W N 9.750 131.080 121.300 0.050 0.000 2.505 131 W HA 0.169 4.829 4.660 0.000 0.000 0.332 131 W C -1.715 174.773 176.519 -0.051 0.000 1.434 131 W CA -1.737 55.621 57.345 0.021 0.000 1.320 131 W CB 0.141 29.604 29.460 0.006 0.000 1.363 131 W HN 0.485 nan 8.180 nan 0.000 0.565 132 P HA -0.324 nan 4.420 nan 0.000 0.224 132 P C -1.125 175.773 177.300 -0.671 0.000 1.153 132 P CA 3.469 66.169 63.100 -0.666 0.000 0.947 132 P CB -0.967 29.909 31.700 -1.373 0.000 0.790 133 P HA -0.165 nan 4.420 nan 0.000 0.218 133 P C 1.186 178.277 177.300 -0.350 0.000 1.152 133 P CA 1.752 64.392 63.100 -0.766 0.000 0.857 133 P CB -0.479 30.407 31.700 -1.355 0.000 0.787 134 V N -6.494 113.309 119.914 -0.185 0.000 3.380 134 V HA 0.199 4.319 4.120 0.000 0.000 0.307 134 V C 1.768 177.929 176.094 0.110 0.000 1.434 134 V CA -0.306 62.006 62.300 0.021 0.000 1.075 134 V CB -1.349 30.554 31.823 0.134 0.000 0.954 134 V HN -0.033 nan 8.190 nan 0.000 0.444 135 Y N 2.769 123.042 120.300 -0.045 0.000 2.097 135 Y HA -0.176 4.374 4.550 0.000 0.000 0.282 135 Y C 2.360 178.336 175.900 0.127 0.000 1.152 135 Y CA 2.510 60.630 58.100 0.033 0.000 1.136 135 Y CB -0.314 38.124 38.460 -0.036 0.000 0.975 135 Y HN 0.332 nan 8.280 nan 0.000 0.498 136 N N 0.547 119.233 118.700 -0.024 0.000 2.025 136 N HA -0.217 4.523 4.740 0.000 0.000 0.194 136 N C 1.932 177.406 175.510 -0.060 0.000 1.044 136 N CA 1.760 54.753 53.050 -0.096 0.000 0.851 136 N CB -0.888 37.603 38.487 0.006 0.000 1.036 136 N HN 0.463 nan 8.380 nan 0.000 0.422 137 I N 0.917 121.487 120.570 0.000 0.000 2.248 137 I HA -0.232 3.938 4.170 0.000 0.000 0.248 137 I C 2.011 178.153 176.117 0.042 0.000 1.107 137 I CA 0.947 62.254 61.300 0.010 0.000 1.373 137 I CB -0.547 37.469 38.000 0.027 0.000 1.055 137 I HN 0.053 nan 8.210 nan 0.000 0.418 138 F N 0.174 120.100 119.950 -0.041 0.000 2.102 138 F HA -0.243 4.284 4.527 0.000 0.000 0.298 138 F C 2.316 178.144 175.800 0.047 0.000 1.105 138 F CA 1.689 59.716 58.000 0.045 0.000 1.239 138 F CB -0.240 38.777 39.000 0.028 0.000 0.991 138 F HN -0.003 nan 8.300 nan 0.000 0.474 139 M N 0.393 120.020 119.600 0.045 0.000 2.213 139 M HA -0.190 4.291 4.480 0.000 0.000 0.263 139 M C 2.121 178.413 176.300 -0.013 0.000 1.062 139 M CA 1.390 56.689 55.300 -0.002 0.000 1.105 139 M CB -1.237 31.256 32.600 -0.180 0.000 1.385 139 M HN 0.214 nan 8.290 nan 0.000 0.417 140 K N 0.603 120.956 120.400 -0.078 0.000 1.965 140 K HA -0.174 4.146 4.320 0.000 0.000 0.214 140 K C 1.768 178.246 176.600 -0.204 0.000 1.046 140 K CA 1.555 57.777 56.287 -0.108 0.000 0.944 140 K CB -0.050 32.392 32.500 -0.098 0.000 0.726 140 K HN 0.253 nan 8.250 nan 0.000 0.441 141 N N 0.267 118.775 118.700 -0.321 0.000 2.073 141 N HA -0.280 4.460 4.740 0.000 0.000 0.199 141 N C 1.814 176.919 175.510 -0.676 0.000 1.023 141 N CA 1.912 54.598 53.050 -0.607 0.000 0.880 141 N CB -0.889 37.008 38.487 -0.984 0.000 1.052 141 N HN 0.331 nan 8.380 nan 0.000 0.449 142 Y N 1.910 121.804 120.300 -0.675 0.000 2.053 142 Y HA -0.262 4.288 4.550 0.000 0.000 0.277 142 Y C 2.611 178.402 175.900 -0.181 0.000 1.159 142 Y CA 2.137 60.044 58.100 -0.322 0.000 1.125 142 Y CB -0.449 37.971 38.460 -0.067 0.000 0.969 142 Y HN 0.013 nan 8.280 nan 0.000 0.492 143 K N -0.029 120.242 120.400 -0.215 0.000 2.032 143 K HA -0.204 4.116 4.320 0.000 0.000 0.209 143 K C 1.247 177.690 176.600 -0.261 0.000 1.048 143 K CA 1.770 57.914 56.287 -0.238 0.000 0.927 143 K CB -0.271 32.187 32.500 -0.069 0.000 0.712 143 K HN 0.382 nan 8.250 nan 0.000 0.441 144 N N 0.118 118.672 118.700 -0.243 0.000 2.501 144 N HA -0.002 4.738 4.740 0.000 0.000 0.195 144 N C 0.572 175.931 175.510 -0.252 0.000 1.213 144 N CA 1.055 53.974 53.050 -0.218 0.000 0.864 144 N CB 0.468 38.836 38.487 -0.198 0.000 0.999 144 N HN 0.476 nan 8.380 nan 0.000 0.454 145 G N 1.298 109.908 108.800 -0.317 0.000 2.179 145 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 145 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 145 G C 1.046 175.781 174.900 -0.275 0.000 1.010 145 G CA 0.266 45.201 45.100 -0.276 0.000 0.736 145 G HN 0.231 nan 8.290 nan 0.000 0.513 146 K N -0.720 119.404 120.400 -0.460 0.000 2.439 146 K HA 0.126 4.446 4.320 0.000 0.000 0.197 146 K C 1.337 177.710 176.600 -0.377 0.000 1.041 146 K CA 0.728 56.718 56.287 -0.494 0.000 0.970 146 K CB -0.179 31.898 32.500 -0.706 0.000 0.773 146 K HN 0.523 nan 8.250 nan 0.000 0.479 147 F N 0.344 120.229 119.950 -0.107 0.000 2.678 147 F HA 0.157 4.684 4.527 0.000 0.000 0.305 147 F C 1.101 176.955 175.800 0.090 0.000 1.090 147 F CA -1.015 56.950 58.000 -0.057 0.000 1.272 147 F CB -0.097 38.872 39.000 -0.051 0.000 1.060 147 F HN -0.102 nan 8.300 nan 0.000 0.576 148 D N 0.441 120.945 120.400 0.172 0.000 2.133 148 D HA -0.197 4.443 4.640 0.000 0.000 0.195 148 D C 1.936 178.332 176.300 0.160 0.000 0.997 148 D CA 1.381 55.468 54.000 0.145 0.000 0.840 148 D CB -0.167 40.658 40.800 0.041 0.000 0.947 148 D HN 0.097 nan 8.370 nan 0.000 0.452 149 N N 0.494 119.271 118.700 0.129 0.000 2.188 149 N HA -0.100 4.640 4.740 0.000 0.000 0.184 149 N C 0.738 176.360 175.510 0.187 0.000 1.018 149 N CA 0.872 53.994 53.050 0.121 0.000 0.858 149 N CB -0.095 38.439 38.487 0.077 0.000 0.989 149 N HN 0.207 nan 8.380 nan 0.000 0.426 150 D N 0.108 120.664 120.400 0.259 0.000 2.363 150 D HA 0.020 4.660 4.640 0.000 0.000 0.220 150 D C 1.527 178.203 176.300 0.626 0.000 0.994 150 D CA 0.431 54.678 54.000 0.411 0.000 0.890 150 D CB -0.016 40.934 40.800 0.250 0.000 0.906 150 D HN 0.343 nan 8.370 nan 0.000 0.530 151 M N 0.264 120.139 119.600 0.459 0.000 2.492 151 M HA 0.166 4.646 4.480 0.000 0.000 0.255 151 M C 0.625 177.021 176.300 0.160 0.000 1.139 151 M CA -0.023 55.473 55.300 0.327 0.000 1.096 151 M CB 0.417 33.225 32.600 0.347 0.000 1.360 151 M HN -0.055 nan 8.290 nan 0.000 0.480 152 I N 0.946 121.606 120.570 0.150 0.000 2.664 152 I HA 0.096 4.266 4.170 0.000 0.000 0.284 152 I C -0.267 175.889 176.117 0.066 0.000 1.154 152 I CA -0.296 61.059 61.300 0.091 0.000 1.402 152 I CB 0.051 38.100 38.000 0.082 0.000 1.395 152 I HN -0.085 nan 8.210 nan 0.000 0.545 153 I N 5.903 126.494 120.570 0.036 0.000 2.519 153 I HA 0.094 4.264 4.170 0.000 0.000 0.287 153 I C 1.272 177.400 176.117 0.019 0.000 1.047 153 I CA -0.022 61.287 61.300 0.014 0.000 1.381 153 I CB 0.555 38.551 38.000 -0.008 0.000 1.417 153 I HN 0.670 nan 8.210 nan 0.000 0.540 154 D N 4.545 124.955 120.400 0.017 0.000 2.204 154 D HA -0.232 4.408 4.640 0.000 0.000 0.189 154 D C 1.395 177.703 176.300 0.013 0.000 1.006 154 D CA 1.822 55.833 54.000 0.017 0.000 0.855 154 D CB -0.024 40.783 40.800 0.013 0.000 0.946 154 D HN 0.506 nan 8.370 nan 0.000 0.448 155 K N 0.985 121.389 120.400 0.006 0.000 2.678 155 K HA -0.132 4.188 4.320 0.000 0.000 0.194 155 K C 0.031 176.635 176.600 0.008 0.000 1.031 155 K CA 0.527 56.817 56.287 0.005 0.000 0.961 155 K CB -0.336 32.163 32.500 -0.001 0.000 0.793 155 K HN 0.223 nan 8.250 nan 0.000 0.492 156 D N 0.954 121.362 120.400 0.013 0.000 2.746 156 D HA -0.164 4.476 4.640 0.000 0.000 0.241 156 D C -0.947 175.362 176.300 0.014 0.000 1.140 156 D CA 1.133 55.143 54.000 0.016 0.000 0.707 156 D CB -0.607 40.201 40.800 0.013 0.000 1.034 156 D HN 0.312 nan 8.370 nan 0.000 0.423 157 K N -0.064 120.345 120.400 0.015 0.000 2.495 157 K HA 0.474 4.794 4.320 0.000 0.000 0.268 157 K C -0.551 176.062 176.600 0.021 0.000 1.008 157 K CA -0.962 55.333 56.287 0.013 0.000 0.882 157 K CB 1.544 34.046 32.500 0.002 0.000 1.443 157 K HN -0.095 nan 8.250 nan 0.000 0.447 158 K N 2.045 122.459 120.400 0.024 0.000 2.213 158 K HA 0.282 4.602 4.320 0.000 0.000 0.270 158 K C -0.468 176.146 176.600 0.023 0.000 1.002 158 K CA -0.387 55.924 56.287 0.040 0.000 0.868 158 K CB 1.036 33.567 32.500 0.052 0.000 1.093 158 K HN 0.596 nan 8.250 nan 0.000 0.454 159 M N 3.960 123.572 119.600 0.021 0.000 2.290 159 M HA -0.027 4.453 4.480 0.000 0.000 0.356 159 M C -0.449 175.842 176.300 -0.015 0.000 1.448 159 M CA 0.531 55.810 55.300 -0.035 0.000 0.993 159 M CB 0.111 32.654 32.600 -0.094 0.000 1.934 159 M HN 0.618 nan 8.290 nan 0.000 0.461 160 N N 5.958 124.624 118.700 -0.056 0.000 2.555 160 N HA 0.293 5.033 4.740 0.000 0.000 0.244 160 N C -1.302 174.148 175.510 -0.101 0.000 1.114 160 N CA -0.194 52.825 53.050 -0.051 0.000 0.963 160 N CB 0.092 38.543 38.487 -0.061 0.000 1.276 160 N HN 0.619 nan 8.380 nan 0.000 0.510 161 I N 4.442 124.979 120.570 -0.054 0.000 2.291 161 I HA 0.042 4.212 4.170 0.000 0.000 0.292 161 I C 1.466 177.522 176.117 -0.101 0.000 1.064 161 I CA -0.326 60.908 61.300 -0.110 0.000 1.269 161 I CB 1.008 39.018 38.000 0.016 0.000 1.418 161 I HN 0.518 nan 8.210 nan 0.000 0.485 162 L N 4.535 125.640 121.223 -0.196 0.000 2.141 162 L HA -0.014 4.326 4.340 0.000 0.000 0.209 162 L C 0.157 176.908 176.870 -0.198 0.000 1.094 162 L CA 1.717 56.396 54.840 -0.268 0.000 0.763 162 L CB 0.151 41.935 42.059 -0.458 0.000 0.908 162 L HN 0.718 nan 8.230 nan 0.000 0.437 163 D N -1.978 118.365 120.400 -0.094 0.000 2.766 163 D HA 0.263 4.903 4.640 0.000 0.000 0.244 163 D C -1.451 174.947 176.300 0.163 0.000 1.198 163 D CA -0.445 53.598 54.000 0.072 0.000 0.739 163 D CB 1.280 42.180 40.800 0.166 0.000 1.379 163 D HN -0.179 nan 8.370 nan 0.000 0.437 164 M N 1.840 121.594 119.600 0.258 0.000 2.243 164 M HA 0.583 5.063 4.480 0.000 0.000 0.324 164 M C -1.049 175.520 176.300 0.448 0.000 1.031 164 M CA -0.114 55.416 55.300 0.383 0.000 0.949 164 M CB 1.746 34.579 32.600 0.387 0.000 1.615 164 M HN 0.216 nan 8.290 nan 0.000 0.430 165 L N 5.071 126.536 121.223 0.404 0.000 2.401 165 L HA 0.692 5.032 4.340 0.000 0.000 0.266 165 L C -2.304 174.636 176.870 0.117 0.000 0.991 165 L CA -1.965 53.017 54.840 0.237 0.000 0.818 165 L CB 2.655 44.853 42.059 0.232 0.000 1.321 165 L HN 0.438 nan 8.230 nan 0.000 0.413 166 P HA 0.106 nan 4.420 nan 0.000 0.271 166 P C -1.269 176.167 177.300 0.228 0.000 1.220 166 P CA 0.171 63.136 63.100 -0.225 0.000 0.768 166 P CB 0.613 31.999 31.700 -0.524 0.000 0.848 167 F N 3.111 123.152 119.950 0.151 0.000 2.573 167 F HA 0.389 4.916 4.527 0.000 0.000 0.316 167 F C -1.475 174.512 175.800 0.312 0.000 1.148 167 F CA -0.688 57.482 58.000 0.284 0.000 0.940 167 F CB 1.942 41.141 39.000 0.331 0.000 1.214 167 F HN 0.114 nan 8.300 nan 0.000 0.448 168 D N 4.846 125.050 120.400 -0.326 0.000 2.469 168 D HA 0.376 5.016 4.640 0.000 0.000 0.251 168 D C 0.271 176.282 176.300 -0.482 0.000 1.173 168 D CA -0.102 53.824 54.000 -0.123 0.000 0.882 168 D CB 2.099 43.080 40.800 0.301 0.000 1.129 168 D HN 0.754 nan 8.370 nan 0.000 0.549 169 A N 2.581 125.131 122.820 -0.449 0.000 2.264 169 A HA -0.049 4.271 4.320 0.000 0.000 0.207 169 A C 1.605 179.122 177.584 -0.112 0.000 1.196 169 A CA 0.983 52.884 52.037 -0.226 0.000 0.778 169 A CB -0.245 18.796 19.000 0.069 0.000 0.779 169 A HN 0.456 nan 8.150 nan 0.000 0.483 170 S N -1.636 113.911 115.700 -0.255 0.000 2.524 170 S HA 0.379 4.849 4.470 0.000 0.000 0.215 170 S C -0.163 174.234 174.600 -0.339 0.000 0.986 170 S CA -0.389 57.614 58.200 -0.328 0.000 0.911 170 S CB -0.189 62.704 63.200 -0.510 0.000 0.805 170 S HN 0.166 nan 8.310 nan 0.000 0.501 171 F N 2.355 122.351 119.950 0.077 0.000 2.449 171 F HA 0.521 5.048 4.527 0.000 0.000 0.342 171 F C 0.633 176.464 175.800 0.050 0.000 1.127 171 F CA -2.010 56.032 58.000 0.070 0.000 0.975 171 F CB 1.461 40.507 39.000 0.077 0.000 1.146 171 F HN -0.081 nan 8.300 nan 0.000 0.444 172 D N 0.628 121.195 120.400 0.278 0.000 2.137 172 D HA -0.025 4.615 4.640 0.000 0.000 0.202 172 D C 1.051 177.326 176.300 -0.041 0.000 0.970 172 D CA 1.477 55.598 54.000 0.202 0.000 0.837 172 D CB 0.351 41.369 40.800 0.362 0.000 0.981 172 D HN 0.586 nan 8.370 nan 0.000 0.475 173 T N -3.965 110.591 114.554 0.004 0.000 2.812 173 T HA 0.615 4.965 4.350 0.000 0.000 0.294 173 T C 0.955 175.597 174.700 -0.098 0.000 1.159 173 T CA -0.230 61.810 62.100 -0.099 0.000 1.008 173 T CB 1.817 70.643 68.868 -0.070 0.000 1.289 173 T HN -0.127 nan 8.240 nan 0.000 0.514 174 A N 1.433 124.166 122.820 -0.145 0.000 1.940 174 A HA -0.099 4.221 4.320 0.000 0.000 0.219 174 A C 2.107 179.594 177.584 -0.161 0.000 1.176 174 A CA 1.846 53.768 52.037 -0.192 0.000 0.631 174 A CB -1.207 17.688 19.000 -0.176 0.000 0.814 174 A HN 0.934 nan 8.150 nan 0.000 0.446 175 N N -0.116 118.526 118.700 -0.096 0.000 2.520 175 N HA -0.125 4.615 4.740 0.000 0.000 0.185 175 N C 0.195 175.669 175.510 -0.059 0.000 1.068 175 N CA 1.231 54.240 53.050 -0.069 0.000 0.911 175 N CB -0.463 38.005 38.487 -0.032 0.000 0.961 175 N HN 0.432 nan 8.380 nan 0.000 0.446 176 D N 0.634 121.004 120.400 -0.050 0.000 2.347 176 D HA 0.031 4.671 4.640 0.000 0.000 0.213 176 D C 0.416 176.658 176.300 -0.096 0.000 0.985 176 D CA -0.100 53.908 54.000 0.014 0.000 0.879 176 D CB 0.207 41.098 40.800 0.151 0.000 0.919 176 D HN 0.245 nan 8.370 nan 0.000 0.526 177 I N 3.132 123.502 120.570 -0.333 0.000 2.598 177 I HA -0.067 4.103 4.170 0.000 0.000 0.284 177 I C 0.362 176.310 176.117 -0.281 0.000 1.140 177 I CA -0.485 60.455 61.300 -0.600 0.000 1.420 177 I CB 0.342 38.000 38.000 -0.570 0.000 1.387 177 I HN -0.074 nan 8.210 nan 0.000 0.553 178 D N 6.552 126.829 120.400 -0.204 0.000 2.294 178 D HA 0.112 4.752 4.640 0.000 0.000 0.250 178 D C 0.466 176.718 176.300 -0.079 0.000 1.058 178 D CA -0.442 53.515 54.000 -0.072 0.000 0.950 178 D CB 0.990 41.802 40.800 0.019 0.000 1.158 178 D HN 0.452 nan 8.370 nan 0.000 0.453 179 E N 1.077 121.248 120.200 -0.047 0.000 2.065 179 E HA -0.284 4.066 4.350 0.000 0.000 0.201 179 E C 1.604 178.182 176.600 -0.038 0.000 1.016 179 E CA 1.404 57.781 56.400 -0.039 0.000 0.818 179 E CB -0.288 29.398 29.700 -0.023 0.000 0.749 179 E HN 0.766 nan 8.360 nan 0.000 0.453 180 E N 0.209 120.391 120.200 -0.029 0.000 2.070 180 E HA -0.203 4.147 4.350 0.000 0.000 0.197 180 E C 2.074 178.636 176.600 -0.063 0.000 1.004 180 E CA 2.344 58.726 56.400 -0.030 0.000 0.805 180 E CB -0.001 29.690 29.700 -0.014 0.000 0.744 180 E HN 0.389 nan 8.360 nan 0.000 0.451 181 T N -1.364 113.123 114.554 -0.112 0.000 2.857 181 T HA -0.060 4.290 4.350 0.000 0.000 0.266 181 T C 1.663 176.267 174.700 -0.160 0.000 1.048 181 T CA 1.052 62.996 62.100 -0.261 0.000 1.139 181 T CB -0.239 68.388 68.868 -0.402 0.000 0.874 181 T HN 0.092 nan 8.240 nan 0.000 0.455 182 K N 1.397 121.741 120.400 -0.095 0.000 2.442 182 K HA 0.020 4.340 4.320 0.000 0.000 0.199 182 K C 1.469 178.072 176.600 0.004 0.000 1.044 182 K CA 0.957 57.227 56.287 -0.029 0.000 0.941 182 K CB -0.083 32.388 32.500 -0.048 0.000 0.759 182 K HN 0.404 nan 8.250 nan 0.000 0.472 183 N N 0.264 118.959 118.700 -0.008 0.000 2.210 183 N HA -0.042 4.699 4.740 0.000 0.000 0.203 183 N C -0.239 175.285 175.510 0.024 0.000 1.175 183 N CA -0.022 53.034 53.050 0.010 0.000 0.894 183 N CB 0.181 38.668 38.487 0.000 0.000 1.041 183 N HN 0.076 nan 8.380 nan 0.000 0.506 184 N N 2.621 121.331 118.700 0.016 0.000 2.414 184 N HA -0.071 4.669 4.740 0.000 0.000 0.268 184 N C 1.240 176.820 175.510 0.116 0.000 1.286 184 N CA 0.198 53.280 53.050 0.054 0.000 0.896 184 N CB 0.685 39.181 38.487 0.016 0.000 1.093 184 N HN 0.052 nan 8.380 nan 0.000 0.480 185 K N 2.866 123.309 120.400 0.072 0.000 2.163 185 K HA -0.264 4.056 4.320 0.000 0.000 0.210 185 K C 0.762 177.394 176.600 0.053 0.000 1.048 185 K CA 1.417 57.736 56.287 0.054 0.000 0.928 185 K CB 0.126 32.644 32.500 0.030 0.000 0.716 185 K HN 0.470 nan 8.250 nan 0.000 0.459 186 R N -0.792 119.749 120.500 0.068 0.000 2.275 186 R HA -0.012 4.328 4.340 0.000 0.000 0.199 186 R C 1.298 177.496 176.300 -0.171 0.000 0.989 186 R CA 0.834 56.903 56.100 -0.052 0.000 1.016 186 R CB -0.291 29.917 30.300 -0.153 0.000 0.918 186 R HN 0.392 nan 8.270 nan 0.000 0.473 187 Y N 0.025 120.263 120.300 -0.104 0.000 2.507 187 Y HA 0.211 4.761 4.550 0.000 0.000 0.263 187 Y C 1.625 177.534 175.900 0.016 0.000 1.093 187 Y CA -0.523 57.509 58.100 -0.112 0.000 1.285 187 Y CB -0.239 38.152 38.460 -0.115 0.000 1.115 187 Y HN 0.091 nan 8.280 nan 0.000 0.533 188 N N 0.992 119.786 118.700 0.157 0.000 2.020 188 N HA -0.290 4.450 4.740 0.000 0.000 0.200 188 N C 1.812 177.379 175.510 0.095 0.000 1.054 188 N CA 2.357 55.473 53.050 0.111 0.000 0.874 188 N CB -0.446 38.085 38.487 0.073 0.000 1.075 188 N HN 0.371 nan 8.380 nan 0.000 0.446 189 M N 0.338 119.980 119.600 0.070 0.000 2.530 189 M HA 0.028 4.508 4.480 0.000 0.000 0.261 189 M C 0.135 176.483 176.300 0.079 0.000 1.067 189 M CA 1.204 56.544 55.300 0.067 0.000 1.071 189 M CB -0.303 32.334 32.600 0.061 0.000 1.405 189 M HN 0.030 nan 8.290 nan 0.000 0.478 190 L N 1.519 122.797 121.223 0.091 0.000 2.400 190 L HA 0.538 4.878 4.340 0.000 0.000 0.264 190 L C -0.092 176.905 176.870 0.211 0.000 1.061 190 L CA -1.022 53.887 54.840 0.115 0.000 0.799 190 L CB 1.175 43.248 42.059 0.024 0.000 1.240 190 L HN 0.309 nan 8.230 nan 0.000 0.461 191 Q N 0.771 120.688 119.800 0.194 0.000 2.594 191 Q HA 0.207 4.547 4.340 0.000 0.000 0.278 191 Q C -1.265 174.715 176.000 -0.033 0.000 0.961 191 Q CA -0.736 55.097 55.803 0.050 0.000 0.844 191 Q CB 1.392 30.128 28.738 -0.002 0.000 1.475 191 Q HN 0.709 nan 8.270 nan 0.000 0.389 192 N N 0.995 119.559 118.700 -0.227 0.000 2.783 192 N HA -0.202 4.538 4.740 0.000 0.000 0.247 192 N C -0.421 175.050 175.510 -0.065 0.000 1.089 192 N CA 1.406 54.353 53.050 -0.171 0.000 0.690 192 N CB -1.898 36.543 38.487 -0.077 0.000 0.991 192 N HN 0.799 nan 8.380 nan 0.000 0.552 193 Y N -2.012 118.301 120.300 0.021 0.000 2.555 193 Y HA 0.308 4.858 4.550 0.000 0.000 0.259 193 Y C 1.127 177.063 175.900 0.060 0.000 1.179 193 Y CA -0.197 57.938 58.100 0.058 0.000 1.230 193 Y CB -0.038 38.444 38.460 0.036 0.000 1.146 193 Y HN 0.085 nan 8.280 nan 0.000 0.526 194 T N -2.304 112.250 114.554 0.000 0.000 2.918 194 T HA 0.321 4.671 4.350 0.000 0.000 0.283 194 T C 1.225 175.949 174.700 0.040 0.000 1.001 194 T CA -0.600 61.532 62.100 0.054 0.000 1.041 194 T CB 1.400 70.248 68.868 -0.035 0.000 1.028 194 T HN 0.320 nan 8.240 nan 0.000 0.511 195 I N 0.558 121.152 120.570 0.041 0.000 2.113 195 I HA -0.241 3.929 4.170 0.000 0.000 0.242 195 I C 2.827 179.022 176.117 0.131 0.000 1.064 195 I CA 2.188 63.636 61.300 0.247 0.000 1.320 195 I CB -0.427 37.745 38.000 0.287 0.000 1.028 195 I HN 0.900 nan 8.210 nan 0.000 0.406 196 E N 0.899 120.928 120.200 -0.285 0.000 2.072 196 E HA -0.239 4.111 4.350 0.000 0.000 0.191 196 E C 1.709 178.195 176.600 -0.190 0.000 0.985 196 E CA 1.389 57.526 56.400 -0.438 0.000 0.801 196 E CB 0.071 29.327 29.700 -0.739 0.000 0.750 196 E HN 0.422 nan 8.360 nan 0.000 0.452 197 D N 0.403 120.721 120.400 -0.136 0.000 2.097 197 D HA -0.170 4.470 4.640 0.000 0.000 0.195 197 D C 2.121 178.389 176.300 -0.053 0.000 0.989 197 D CA 1.700 55.639 54.000 -0.101 0.000 0.827 197 D CB -0.319 40.407 40.800 -0.123 0.000 0.966 197 D HN 0.308 nan 8.370 nan 0.000 0.456 198 V N -0.211 119.732 119.914 0.048 0.000 2.667 198 V HA 0.002 4.122 4.120 0.000 0.000 0.252 198 V C 2.167 178.185 176.094 -0.128 0.000 1.065 198 V CA 1.662 63.999 62.300 0.062 0.000 1.083 198 V CB -0.476 31.531 31.823 0.307 0.000 0.692 198 V HN 0.101 nan 8.190 nan 0.000 0.468 199 A N 1.273 123.955 122.820 -0.230 0.000 1.858 199 A HA -0.235 4.085 4.320 0.000 0.000 0.216 199 A C 2.049 179.402 177.584 -0.385 0.000 1.190 199 A CA 2.357 53.962 52.037 -0.719 0.000 0.617 199 A CB -1.148 17.406 19.000 -0.743 0.000 0.827 199 A HN 0.724 nan 8.150 nan 0.000 0.443 200 N N -0.252 118.320 118.700 -0.212 0.000 2.120 200 N HA -0.101 4.639 4.740 0.000 0.000 0.188 200 N C 1.724 177.183 175.510 -0.084 0.000 1.024 200 N CA 0.912 53.901 53.050 -0.103 0.000 0.852 200 N CB -0.153 38.285 38.487 -0.082 0.000 1.003 200 N HN 0.306 nan 8.380 nan 0.000 0.424 201 L N 1.700 122.859 121.223 -0.106 0.000 1.989 201 L HA -0.157 4.183 4.340 0.000 0.000 0.211 201 L C 1.977 178.767 176.870 -0.133 0.000 1.071 201 L CA 1.647 56.425 54.840 -0.103 0.000 0.749 201 L CB -0.872 41.148 42.059 -0.066 0.000 0.890 201 L HN 0.217 nan 8.230 nan 0.000 0.431 202 I N -0.586 119.907 120.570 -0.127 0.000 2.142 202 I HA -0.322 3.848 4.170 0.000 0.000 0.240 202 I C 2.564 178.638 176.117 -0.072 0.000 1.078 202 I CA 1.547 62.802 61.300 -0.075 0.000 1.343 202 I CB -1.592 36.334 38.000 -0.122 0.000 1.046 202 I HN 0.415 nan 8.210 nan 0.000 0.405 203 H N 1.051 120.013 119.070 -0.180 0.000 2.422 203 H HA -0.218 4.338 4.556 0.000 0.000 0.298 203 H C 2.263 177.508 175.328 -0.138 0.000 1.098 203 H CA 2.171 58.132 56.048 -0.145 0.000 1.315 203 H CB -0.059 29.604 29.762 -0.165 0.000 1.382 203 H HN 0.409 nan 8.280 nan 0.000 0.523 204 Q N -0.209 119.447 119.800 -0.240 0.000 2.212 204 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 204 Q C 1.704 177.508 176.000 -0.327 0.000 0.950 204 Q CA 0.848 56.480 55.803 -0.286 0.000 0.863 204 Q CB 0.246 28.875 28.738 -0.182 0.000 0.944 204 Q HN 0.424 nan 8.270 nan 0.000 0.465 205 K N -0.981 119.153 120.400 -0.443 0.000 2.211 205 K HA -0.027 4.293 4.320 0.000 0.000 0.201 205 K C 0.369 176.445 176.600 -0.873 0.000 1.052 205 K CA 0.758 56.587 56.287 -0.764 0.000 0.973 205 K CB 0.503 32.290 32.500 -1.189 0.000 0.766 205 K HN 0.209 nan 8.250 nan 0.000 0.466 206 Y N -0.653 119.601 120.300 -0.076 0.000 2.672 206 Y HA 0.292 4.842 4.550 0.000 0.000 0.252 206 Y C 0.848 176.709 175.900 -0.064 0.000 1.132 206 Y CA -0.213 57.852 58.100 -0.057 0.000 1.228 206 Y CB 0.819 39.259 38.460 -0.033 0.000 1.310 206 Y HN 0.161 nan 8.280 nan 0.000 0.549 207 G N 1.340 110.109 108.800 -0.051 0.000 2.525 207 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 207 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 207 G C -0.308 174.667 174.900 0.125 0.000 1.238 207 G CA -0.557 44.508 45.100 -0.059 0.000 0.926 207 G HN 0.138 nan 8.290 nan 0.000 0.574 208 K N 0.568 121.053 120.400 0.142 0.000 2.118 208 K HA 0.640 4.960 4.320 0.000 0.000 0.264 208 K C 0.673 177.327 176.600 0.091 0.000 1.000 208 K CA 0.037 56.407 56.287 0.138 0.000 0.929 208 K CB 1.533 34.095 32.500 0.103 0.000 1.021 208 K HN 0.752 nan 8.250 nan 0.000 0.463 209 I N -1.189 119.431 120.570 0.083 0.000 3.023 209 I HA 0.349 4.519 4.170 0.000 0.000 0.312 209 I C 0.143 176.302 176.117 0.069 0.000 1.056 209 I CA -0.902 60.447 61.300 0.082 0.000 1.033 209 I CB 1.850 39.922 38.000 0.120 0.000 1.233 209 I HN 0.597 nan 8.210 nan 0.000 0.462 210 N N 2.352 121.087 118.700 0.058 0.000 2.160 210 N HA 0.293 5.033 4.740 0.000 0.000 0.226 210 N C -0.623 174.913 175.510 0.043 0.000 1.256 210 N CA -0.118 52.959 53.050 0.044 0.000 0.890 210 N CB 1.150 39.654 38.487 0.028 0.000 1.116 210 N HN 0.633 nan 8.380 nan 0.000 0.517 211 M N 1.421 121.055 119.600 0.056 0.000 2.326 211 M HA 0.374 4.854 4.480 0.000 0.000 0.292 211 M C -1.974 174.365 176.300 0.064 0.000 1.081 211 M CA -0.732 54.592 55.300 0.040 0.000 0.919 211 M CB 3.102 35.708 32.600 0.010 0.000 1.634 211 M HN -0.070 nan 8.290 nan 0.000 0.451 212 L N 4.243 125.488 121.223 0.036 0.000 2.385 212 L HA 0.811 5.151 4.340 0.000 0.000 0.273 212 L C -1.588 175.248 176.870 -0.057 0.000 0.990 212 L CA -0.595 54.250 54.840 0.010 0.000 0.821 212 L CB 2.159 44.229 42.059 0.019 0.000 1.279 212 L HN 0.499 nan 8.230 nan 0.000 0.412 213 V N 4.616 124.448 119.914 -0.137 0.000 2.483 213 V HA 0.367 4.487 4.120 0.000 0.000 0.297 213 V C -0.755 175.229 176.094 -0.184 0.000 1.027 213 V CA -0.642 61.578 62.300 -0.134 0.000 0.855 213 V CB 1.395 33.136 31.823 -0.137 0.000 0.995 213 V HN 0.764 nan 8.190 nan 0.000 0.424 214 H N 3.815 122.778 119.070 -0.179 0.000 2.641 214 H HA 0.449 5.005 4.556 0.000 0.000 0.295 214 H C -0.440 174.819 175.328 -0.115 0.000 1.070 214 H CA 0.034 55.983 56.048 -0.165 0.000 1.257 214 H CB 1.587 31.283 29.762 -0.110 0.000 1.393 214 H HN 0.604 nan 8.280 nan 0.000 0.464 215 S N 6.898 122.433 115.700 -0.276 0.000 2.399 215 S HA 0.304 4.774 4.470 0.000 0.000 0.198 215 S C -1.278 173.212 174.600 -0.183 0.000 1.294 215 S CA -0.705 57.417 58.200 -0.130 0.000 1.237 215 S CB -0.997 62.159 63.200 -0.073 0.000 1.286 215 S HN 0.623 nan 8.310 nan 0.000 0.404 216 L N -0.113 120.941 121.223 -0.282 0.000 2.434 216 L HA 1.105 5.445 4.340 0.000 0.000 0.260 216 L C -0.896 175.904 176.870 -0.116 0.000 0.983 216 L CA -0.887 53.821 54.840 -0.219 0.000 0.820 216 L CB 1.507 43.404 42.059 -0.271 0.000 1.361 216 L HN 0.127 nan 8.230 nan 0.000 0.410 217 A N 1.979 124.738 122.820 -0.101 0.000 2.520 217 A HA 0.871 5.191 4.320 0.000 0.000 0.298 217 A C -1.497 176.003 177.584 -0.140 0.000 1.051 217 A CA -0.394 51.608 52.037 -0.059 0.000 0.690 217 A CB 1.683 20.690 19.000 0.010 0.000 1.281 217 A HN 0.945 nan 8.150 nan 0.000 0.402 218 N N -0.312 118.305 118.700 -0.139 0.000 2.452 218 N HA 0.657 5.397 4.740 0.000 0.000 0.277 218 N C -1.289 174.135 175.510 -0.143 0.000 1.078 218 N CA 0.488 53.427 53.050 -0.184 0.000 0.947 218 N CB 2.021 40.338 38.487 -0.283 0.000 1.655 218 N HN 1.364 nan 8.380 nan 0.000 0.490 219 A N 2.869 125.608 122.820 -0.136 0.000 2.476 219 A HA 0.348 4.668 4.320 0.000 0.000 0.280 219 A C 0.448 177.980 177.584 -0.086 0.000 1.081 219 A CA -0.609 51.358 52.037 -0.116 0.000 0.753 219 A CB 0.810 19.720 19.000 -0.150 0.000 1.248 219 A HN 0.766 nan 8.150 nan 0.000 0.424 220 K N 0.996 121.363 120.400 -0.055 0.000 2.113 220 K HA -0.160 4.160 4.320 0.000 0.000 0.208 220 K C 0.445 177.031 176.600 -0.023 0.000 1.047 220 K CA 1.939 58.211 56.287 -0.026 0.000 0.928 220 K CB 0.161 32.659 32.500 -0.003 0.000 0.716 220 K HN 0.789 nan 8.250 nan 0.000 0.446 221 E N 0.668 120.851 120.200 -0.027 0.000 2.499 221 E HA 0.011 4.361 4.350 0.000 0.000 0.207 221 E C 0.863 177.438 176.600 -0.041 0.000 1.034 221 E CA -0.207 56.181 56.400 -0.020 0.000 1.098 221 E CB 0.739 30.440 29.700 0.002 0.000 1.148 221 E HN 0.003 nan 8.360 nan 0.000 0.447 222 V N 0.873 120.743 119.914 -0.073 0.000 2.546 222 V HA -0.334 3.787 4.120 0.000 0.000 0.254 222 V C 1.741 177.791 176.094 -0.073 0.000 1.076 222 V CA 2.032 64.263 62.300 -0.115 0.000 1.087 222 V CB -0.103 31.632 31.823 -0.147 0.000 0.674 222 V HN 0.415 nan 8.190 nan 0.000 0.470 223 Q N -0.483 119.294 119.800 -0.038 0.000 2.436 223 Q HA 0.001 4.341 4.340 0.000 0.000 0.209 223 Q C 0.517 176.515 176.000 -0.004 0.000 0.965 223 Q CA 0.594 56.388 55.803 -0.015 0.000 0.910 223 Q CB 0.127 28.861 28.738 -0.006 0.000 0.980 223 Q HN 0.607 nan 8.270 nan 0.000 0.491 224 K N 1.807 122.203 120.400 -0.006 0.000 2.118 224 K HA 0.125 4.445 4.320 0.000 0.000 0.254 224 K C -0.756 175.851 176.600 0.012 0.000 0.961 224 K CA -0.786 55.505 56.287 0.007 0.000 0.876 224 K CB 0.962 33.468 32.500 0.011 0.000 1.077 224 K HN -0.025 nan 8.250 nan 0.000 0.440 225 D N 1.484 121.897 120.400 0.023 0.000 2.313 225 D HA 0.017 4.657 4.640 0.000 0.000 0.247 225 D C 1.252 177.575 176.300 0.039 0.000 1.094 225 D CA -0.498 53.522 54.000 0.033 0.000 0.925 225 D CB 0.697 41.518 40.800 0.035 0.000 1.188 225 D HN 0.355 nan 8.370 nan 0.000 0.430 226 L N 0.271 121.527 121.223 0.054 0.000 2.077 226 L HA -0.309 4.031 4.340 0.000 0.000 0.231 226 L C 2.325 179.227 176.870 0.053 0.000 1.100 226 L CA 1.596 56.482 54.840 0.076 0.000 0.819 226 L CB -0.393 41.717 42.059 0.085 0.000 0.913 226 L HN 0.546 nan 8.230 nan 0.000 0.446 227 L N -0.821 120.421 121.223 0.032 0.000 2.349 227 L HA -0.220 4.120 4.340 0.000 0.000 0.220 227 L C 1.178 178.054 176.870 0.011 0.000 1.130 227 L CA 1.240 56.088 54.840 0.014 0.000 0.791 227 L CB -0.339 41.727 42.059 0.011 0.000 0.918 227 L HN 0.449 nan 8.230 nan 0.000 0.444 228 N N -1.770 116.941 118.700 0.019 0.000 2.234 228 N HA 0.070 4.810 4.740 0.000 0.000 0.227 228 N C -0.453 175.069 175.510 0.021 0.000 1.151 228 N CA -0.223 52.836 53.050 0.015 0.000 0.865 228 N CB 0.744 39.239 38.487 0.014 0.000 1.066 228 N HN 0.032 nan 8.380 nan 0.000 0.515 229 T N 0.830 115.403 114.554 0.033 0.000 2.767 229 T HA 0.203 4.553 4.350 0.000 0.000 0.288 229 T C 0.613 175.338 174.700 0.042 0.000 0.963 229 T CA -0.653 61.478 62.100 0.051 0.000 1.019 229 T CB 1.317 70.245 68.868 0.100 0.000 0.923 229 T HN 0.130 nan 8.240 nan 0.000 0.468 230 S N 3.151 118.875 115.700 0.039 0.000 2.608 230 S HA 0.212 4.682 4.470 0.000 0.000 0.261 230 S C 1.441 176.066 174.600 0.042 0.000 1.314 230 S CA -0.773 57.443 58.200 0.026 0.000 0.992 230 S CB 0.906 64.121 63.200 0.024 0.000 0.935 230 S HN 0.775 nan 8.310 nan 0.000 0.564 231 R N 0.880 121.388 120.500 0.013 0.000 2.081 231 R HA -0.115 4.225 4.340 0.000 0.000 0.235 231 R C 2.348 178.694 176.300 0.077 0.000 1.131 231 R CA 1.740 57.850 56.100 0.018 0.000 0.960 231 R CB -0.382 29.911 30.300 -0.011 0.000 0.856 231 R HN 0.848 nan 8.270 nan 0.000 0.436 232 K N -0.611 119.821 120.400 0.054 0.000 2.002 232 K HA -0.110 4.210 4.320 0.000 0.000 0.209 232 K C 1.966 178.606 176.600 0.066 0.000 1.048 232 K CA 1.760 58.079 56.287 0.053 0.000 0.930 232 K CB -0.433 32.088 32.500 0.035 0.000 0.714 232 K HN 0.326 nan 8.250 nan 0.000 0.438 233 G N -0.030 108.810 108.800 0.067 0.000 2.418 233 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 233 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 233 G C 1.415 176.366 174.900 0.084 0.000 1.158 233 G CA 1.016 46.150 45.100 0.058 0.000 0.771 233 G HN 0.465 nan 8.290 nan 0.000 0.545 234 Y N 1.066 121.358 120.300 -0.013 0.000 2.145 234 Y HA -0.044 4.506 4.550 0.000 0.000 0.286 234 Y C 2.616 178.512 175.900 -0.006 0.000 1.145 234 Y CA 1.509 59.603 58.100 -0.011 0.000 1.148 234 Y CB -0.168 38.288 38.460 -0.006 0.000 0.981 234 Y HN 0.099 nan 8.280 nan 0.000 0.507 235 L N -0.236 121.122 121.223 0.225 0.000 2.141 235 L HA -0.164 4.176 4.340 0.000 0.000 0.209 235 L C 2.050 178.935 176.870 0.025 0.000 1.094 235 L CA 1.632 56.545 54.840 0.121 0.000 0.763 235 L CB -0.607 41.526 42.059 0.122 0.000 0.908 235 L HN 0.247 nan 8.230 nan 0.000 0.437 236 D N 0.290 120.700 120.400 0.017 0.000 2.144 236 D HA -0.174 4.467 4.640 0.000 0.000 0.199 236 D C 2.180 178.452 176.300 -0.045 0.000 0.984 236 D CA 1.278 55.271 54.000 -0.012 0.000 0.834 236 D CB 0.216 41.011 40.800 -0.008 0.000 0.955 236 D HN 0.246 nan 8.370 nan 0.000 0.465 237 A N -0.172 122.602 122.820 -0.078 0.000 1.873 237 A HA -0.072 4.248 4.320 0.000 0.000 0.215 237 A C 2.251 179.770 177.584 -0.108 0.000 1.186 237 A CA 1.036 53.001 52.037 -0.120 0.000 0.616 237 A CB -0.838 18.051 19.000 -0.186 0.000 0.823 237 A HN 0.337 nan 8.150 nan 0.000 0.442 238 L N -0.701 120.444 121.223 -0.130 0.000 2.141 238 L HA -0.109 4.231 4.340 0.000 0.000 0.209 238 L C 2.886 179.775 176.870 0.031 0.000 1.094 238 L CA 1.517 56.314 54.840 -0.071 0.000 0.763 238 L CB -0.265 41.742 42.059 -0.087 0.000 0.908 238 L HN 0.468 nan 8.230 nan 0.000 0.437 239 S N -0.477 115.244 115.700 0.034 0.000 2.355 239 S HA -0.184 4.286 4.470 0.000 0.000 0.222 239 S C 2.093 176.752 174.600 0.097 0.000 1.031 239 S CA 1.411 59.665 58.200 0.090 0.000 0.993 239 S CB 0.038 63.259 63.200 0.035 0.000 0.859 239 S HN 0.202 nan 8.310 nan 0.000 0.453 240 K N 0.963 121.375 120.400 0.020 0.000 2.103 240 K HA 0.223 4.543 4.320 0.000 0.000 0.204 240 K C 2.223 178.843 176.600 0.033 0.000 1.052 240 K CA 1.408 57.689 56.287 -0.009 0.000 0.945 240 K CB -0.212 32.234 32.500 -0.090 0.000 0.722 240 K HN 0.286 nan 8.250 nan 0.000 0.443 241 S N -0.762 114.957 115.700 0.031 0.000 2.503 241 S HA 0.136 4.606 4.470 0.000 0.000 0.217 241 S C 1.405 176.063 174.600 0.098 0.000 0.999 241 S CA 0.295 58.539 58.200 0.074 0.000 0.914 241 S CB 0.412 63.624 63.200 0.019 0.000 0.782 241 S HN 0.096 nan 8.310 nan 0.000 0.520 242 S N -0.219 115.523 115.700 0.071 0.000 3.142 242 S HA 0.214 4.684 4.470 0.000 0.000 0.223 242 S C 1.335 175.969 174.600 0.056 0.000 0.939 242 S CA -0.300 57.922 58.200 0.036 0.000 0.826 242 S CB -0.677 62.544 63.200 0.035 0.000 0.823 242 S HN 0.452 nan 8.310 nan 0.000 0.612 243 Y N 3.940 124.256 120.300 0.027 0.000 2.241 243 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 243 Y C 2.560 178.514 175.900 0.089 0.000 1.166 243 Y CA 1.594 59.724 58.100 0.050 0.000 1.203 243 Y CB -0.627 37.865 38.460 0.053 0.000 0.977 243 Y HN 0.402 nan 8.280 nan 0.000 0.529 244 S N -0.148 115.603 115.700 0.084 0.000 2.374 244 S HA -0.285 4.185 4.470 0.000 0.000 0.227 244 S C 2.000 176.646 174.600 0.078 0.000 1.037 244 S CA 1.474 59.747 58.200 0.121 0.000 1.024 244 S CB -1.265 62.088 63.200 0.254 0.000 0.861 244 S HN 0.507 nan 8.310 nan 0.000 0.456 245 L N 1.708 122.918 121.223 -0.022 0.000 1.989 245 L HA 0.051 4.391 4.340 0.000 0.000 0.211 245 L C 2.331 179.111 176.870 -0.149 0.000 1.071 245 L CA 1.676 56.407 54.840 -0.181 0.000 0.749 245 L CB -0.671 41.099 42.059 -0.481 0.000 0.890 245 L HN 0.368 nan 8.230 nan 0.000 0.431 246 I N -0.985 119.440 120.570 -0.241 0.000 2.208 246 I HA -0.329 3.841 4.170 0.000 0.000 0.245 246 I C 2.697 178.652 176.117 -0.271 0.000 1.097 246 I CA 1.612 62.761 61.300 -0.252 0.000 1.363 246 I CB -0.540 37.270 38.000 -0.318 0.000 1.051 246 I HN 0.401 nan 8.210 nan 0.000 0.413 247 S N 0.835 116.288 115.700 -0.411 0.000 2.356 247 S HA -0.142 4.328 4.470 0.000 0.000 0.223 247 S C 2.097 176.791 174.600 0.156 0.000 1.032 247 S CA 1.156 59.276 58.200 -0.132 0.000 1.005 247 S CB -0.292 62.883 63.200 -0.040 0.000 0.867 247 S HN 0.314 nan 8.310 nan 0.000 0.449 248 L N 0.801 122.119 121.223 0.158 0.000 2.013 248 L HA -0.230 4.110 4.340 0.000 0.000 0.212 248 L C 2.737 179.725 176.870 0.196 0.000 1.073 248 L CA 1.757 56.713 54.840 0.194 0.000 0.753 248 L CB -0.704 41.371 42.059 0.027 0.000 0.890 248 L HN 0.494 nan 8.230 nan 0.000 0.432 249 C N -0.608 118.734 119.300 0.069 0.000 2.413 249 C HA -0.223 4.237 4.460 0.000 0.000 0.276 249 C C 2.843 177.848 174.990 0.025 0.000 1.236 249 C CA 1.187 60.234 59.018 0.047 0.000 1.735 249 C CB -0.794 26.948 27.740 0.003 0.000 2.031 249 C HN 0.479 nan 8.230 nan 0.000 0.474 250 K N -0.432 119.939 120.400 -0.048 0.000 2.032 250 K HA -0.196 4.124 4.320 0.000 0.000 0.209 250 K C 1.769 178.236 176.600 -0.222 0.000 1.048 250 K CA 2.006 58.175 56.287 -0.198 0.000 0.927 250 K CB -0.318 31.956 32.500 -0.376 0.000 0.712 250 K HN 0.581 nan 8.250 nan 0.000 0.441 251 Y N -1.016 119.364 120.300 0.134 0.000 2.420 251 Y HA 0.035 4.585 4.550 0.000 0.000 0.292 251 Y C 1.709 177.646 175.900 0.062 0.000 1.119 251 Y CA 0.618 58.785 58.100 0.111 0.000 1.229 251 Y CB -0.020 38.547 38.460 0.178 0.000 1.026 251 Y HN 0.016 nan 8.280 nan 0.000 0.554 252 F N -2.020 117.991 119.950 0.102 0.000 2.615 252 F HA -0.049 4.478 4.527 0.000 0.000 0.297 252 F C 2.252 178.012 175.800 -0.067 0.000 1.124 252 F CA 0.257 58.276 58.000 0.031 0.000 1.451 252 F CB -0.101 38.947 39.000 0.081 0.000 1.103 252 F HN -0.141 nan 8.300 nan 0.000 0.569 253 V N 0.560 120.478 119.914 0.007 0.000 2.594 253 V HA -0.311 3.809 4.120 0.000 0.000 0.253 253 V C 1.582 177.530 176.094 -0.244 0.000 1.069 253 V CA 2.379 64.559 62.300 -0.200 0.000 1.082 253 V CB -0.557 30.984 31.823 -0.470 0.000 0.680 253 V HN 0.383 nan 8.190 nan 0.000 0.469 254 N N 0.485 119.062 118.700 -0.205 0.000 2.223 254 N HA -0.062 4.678 4.740 0.000 0.000 0.185 254 N C 1.455 176.801 175.510 -0.273 0.000 1.016 254 N CA 1.713 54.632 53.050 -0.218 0.000 0.863 254 N CB -0.227 38.146 38.487 -0.190 0.000 0.983 254 N HN 0.760 nan 8.380 nan 0.000 0.429 255 I N -2.192 118.207 120.570 -0.284 0.000 3.884 255 I HA 0.287 4.457 4.170 0.000 0.000 0.330 255 I C -0.423 175.640 176.117 -0.089 0.000 1.451 255 I CA -0.178 60.946 61.300 -0.293 0.000 1.165 255 I CB 0.021 37.810 38.000 -0.351 0.000 1.097 255 I HN -0.092 nan 8.210 nan 0.000 0.404 256 M N 1.283 120.843 119.600 -0.066 0.000 2.472 256 M HA 0.492 4.972 4.480 0.000 0.000 0.331 256 M C -0.133 176.163 176.300 -0.005 0.000 1.170 256 M CA -0.552 54.745 55.300 -0.004 0.000 1.009 256 M CB 2.085 34.689 32.600 0.008 0.000 1.672 256 M HN 0.032 nan 8.290 nan 0.000 0.453 257 K N 1.400 121.811 120.400 0.019 0.000 2.107 257 K HA 0.426 4.746 4.320 0.000 0.000 0.251 257 K C -2.448 174.165 176.600 0.022 0.000 1.012 257 K CA -1.537 54.763 56.287 0.022 0.000 0.920 257 K CB -0.047 32.469 32.500 0.027 0.000 1.033 257 K HN 0.267 nan 8.250 nan 0.000 0.478 258 P HA -0.032 nan 4.420 nan 0.000 0.270 258 P C -0.804 176.515 177.300 0.031 0.000 1.223 258 P CA 0.276 63.398 63.100 0.036 0.000 0.785 258 P CB 0.400 32.120 31.700 0.035 0.000 0.923 259 Q N -2.044 117.778 119.800 0.036 0.000 2.481 259 Q HA -0.190 4.150 4.340 0.000 0.000 0.258 259 Q C 0.033 176.048 176.000 0.025 0.000 0.961 259 Q CA 0.690 56.510 55.803 0.028 0.000 1.121 259 Q CB -2.468 26.282 28.738 0.020 0.000 1.503 259 Q HN 0.687 nan 8.270 nan 0.000 0.544 260 S N -0.937 114.780 115.700 0.029 0.000 2.589 260 S HA 0.502 4.972 4.470 0.000 0.000 0.265 260 S C 0.170 174.785 174.600 0.025 0.000 1.342 260 S CA -0.201 58.015 58.200 0.027 0.000 1.005 260 S CB 2.171 65.390 63.200 0.032 0.000 0.909 260 S HN 0.267 nan 8.310 nan 0.000 0.555 261 S N 0.103 115.815 115.700 0.021 0.000 2.607 261 S HA 0.777 5.247 4.470 0.000 0.000 0.303 261 S C -0.923 173.684 174.600 0.012 0.000 1.086 261 S CA -0.952 57.256 58.200 0.014 0.000 0.995 261 S CB 0.258 63.460 63.200 0.004 0.000 1.084 261 S HN 0.678 nan 8.310 nan 0.000 0.507 262 I N 3.876 124.449 120.570 0.005 0.000 2.722 262 I HA 0.573 4.743 4.170 0.000 0.000 0.295 262 I C -0.853 175.255 176.117 -0.014 0.000 1.161 262 I CA -0.869 60.429 61.300 -0.003 0.000 1.032 262 I CB 2.008 40.009 38.000 0.002 0.000 1.244 262 I HN 0.690 nan 8.210 nan 0.000 0.421 263 I N 1.867 122.425 120.570 -0.020 0.000 2.994 263 I HA 0.834 5.004 4.170 0.000 0.000 0.306 263 I C -0.685 175.426 176.117 -0.009 0.000 1.195 263 I CA -0.407 60.879 61.300 -0.024 0.000 1.001 263 I CB 2.479 40.460 38.000 -0.032 0.000 1.244 263 I HN 0.612 nan 8.210 nan 0.000 0.437 264 S N 4.254 119.947 115.700 -0.012 0.000 2.661 264 S HA 0.739 5.210 4.470 0.000 0.000 0.285 264 S C -1.220 173.390 174.600 0.017 0.000 1.138 264 S CA -0.922 57.298 58.200 0.032 0.000 0.855 264 S CB 2.024 65.183 63.200 -0.069 0.000 1.136 264 S HN 0.627 nan 8.310 nan 0.000 0.484 265 L N 1.625 122.887 121.223 0.065 0.000 2.317 265 L HA 0.733 5.073 4.340 0.000 0.000 0.281 265 L C 0.397 177.308 176.870 0.068 0.000 1.024 265 L CA -0.059 54.797 54.840 0.026 0.000 0.810 265 L CB 1.375 43.451 42.059 0.027 0.000 1.240 265 L HN 1.072 nan 8.230 nan 0.000 0.427 266 T N 2.093 116.682 114.554 0.059 0.000 2.716 266 T HA 0.620 4.970 4.350 0.000 0.000 0.286 266 T C -1.826 172.979 174.700 0.175 0.000 1.052 266 T CA -0.287 61.877 62.100 0.107 0.000 1.024 266 T CB 1.718 70.624 68.868 0.063 0.000 1.349 266 T HN 0.365 nan 8.240 nan 0.000 0.525 267 Y N 0.517 120.815 120.300 -0.004 0.000 2.470 267 Y HA 0.423 4.973 4.550 0.000 0.000 0.341 267 Y C 0.658 176.536 175.900 -0.038 0.000 1.021 267 Y CA -1.245 56.818 58.100 -0.061 0.000 1.025 267 Y CB 1.361 39.695 38.460 -0.209 0.000 1.266 267 Y HN 0.920 nan 8.280 nan 0.000 0.448 268 H N 3.971 122.772 119.070 -0.449 0.000 2.538 268 H HA -0.101 4.455 4.556 0.000 0.000 0.294 268 H C 1.652 176.608 175.328 -0.620 0.000 1.083 268 H CA 1.779 57.548 56.048 -0.465 0.000 1.233 268 H CB 0.067 29.634 29.762 -0.325 0.000 1.360 268 H HN 0.715 nan 8.280 nan 0.000 0.571 269 A N -0.438 121.710 122.820 -1.119 0.000 2.125 269 A HA -0.148 4.172 4.320 0.000 0.000 0.219 269 A C 2.523 179.896 177.584 -0.352 0.000 1.156 269 A CA 1.424 53.004 52.037 -0.762 0.000 0.671 269 A CB -0.681 17.827 19.000 -0.819 0.000 0.794 269 A HN 0.618 nan 8.150 nan 0.000 0.459 270 S N -1.432 114.104 115.700 -0.273 0.000 2.461 270 S HA -0.084 4.386 4.470 0.000 0.000 0.228 270 S C 1.656 176.164 174.600 -0.153 0.000 1.005 270 S CA 1.030 59.157 58.200 -0.122 0.000 0.942 270 S CB -0.065 63.104 63.200 -0.052 0.000 0.776 270 S HN 0.556 nan 8.310 nan 0.000 0.514 271 Q N 0.414 120.045 119.800 -0.281 0.000 2.442 271 Q HA 0.394 4.734 4.340 0.000 0.000 0.228 271 Q C -0.080 175.723 176.000 -0.329 0.000 0.902 271 Q CA 0.762 56.402 55.803 -0.272 0.000 0.933 271 Q CB 0.233 28.816 28.738 -0.259 0.000 1.071 271 Q HN 0.383 nan 8.270 nan 0.000 0.562 272 K N 0.779 120.873 120.400 -0.509 0.000 2.371 272 K HA 0.343 4.663 4.320 0.000 0.000 0.251 272 K C -0.808 175.630 176.600 -0.270 0.000 0.934 272 K CA -0.813 55.258 56.287 -0.360 0.000 0.798 272 K CB 2.942 35.198 32.500 -0.407 0.000 1.204 272 K HN -0.059 nan 8.250 nan 0.000 0.427 273 V N 2.802 122.628 119.914 -0.147 0.000 2.439 273 V HA 0.191 4.311 4.120 0.000 0.000 0.271 273 V C -0.387 175.670 176.094 -0.062 0.000 1.040 273 V CA -0.351 61.898 62.300 -0.085 0.000 1.002 273 V CB 0.699 32.500 31.823 -0.036 0.000 1.000 273 V HN 0.451 nan 8.190 nan 0.000 0.477 274 V N 8.103 127.991 119.914 -0.043 0.000 2.304 274 V HA 0.668 4.788 4.120 0.000 0.000 0.278 274 V C -2.350 173.800 176.094 0.093 0.000 1.018 274 V CA -2.004 60.306 62.300 0.017 0.000 0.814 274 V CB 1.159 32.988 31.823 0.009 0.000 1.021 274 V HN 0.936 nan 8.190 nan 0.000 0.440 275 P HA 0.457 nan 4.420 nan 0.000 0.265 275 P C 1.005 178.373 177.300 0.113 0.000 1.193 275 P CA 1.455 64.605 63.100 0.084 0.000 0.765 275 P CB 1.061 32.794 31.700 0.055 0.000 0.823 276 G N 1.926 110.796 108.800 0.116 0.000 2.313 276 G HA2 -0.277 3.683 3.960 0.000 0.000 0.215 276 G HA3 -0.277 3.683 3.960 0.000 0.000 0.215 276 G C -0.105 174.891 174.900 0.160 0.000 1.023 276 G CA -0.447 44.724 45.100 0.117 0.000 0.626 276 G HN 0.529 nan 8.290 nan 0.000 0.503 277 Y N 3.645 123.991 120.300 0.076 0.000 2.568 277 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 277 Y C 1.047 176.986 175.900 0.065 0.000 1.245 277 Y CA 0.363 58.519 58.100 0.094 0.000 1.667 277 Y CB -0.169 38.401 38.460 0.184 0.000 1.568 277 Y HN 0.425 nan 8.280 nan 0.000 0.471 278 G N 0.922 109.673 108.800 -0.083 0.000 2.990 278 G HA2 0.454 4.414 3.960 0.000 0.000 0.208 278 G HA3 0.454 4.414 3.960 0.000 0.000 0.208 278 G C 0.685 175.501 174.900 -0.140 0.000 1.334 278 G CA -0.584 44.472 45.100 -0.074 0.000 1.024 278 G HN 1.001 nan 8.290 nan 0.000 0.574 279 G N -1.995 106.771 108.800 -0.056 0.000 2.155 279 G HA2 0.236 4.196 3.960 0.000 0.000 0.257 279 G HA3 0.236 4.196 3.960 0.000 0.000 0.257 279 G C 1.476 176.338 174.900 -0.063 0.000 0.983 279 G CA 1.234 46.304 45.100 -0.049 0.000 0.676 279 G HN 2.540 nan 8.290 nan 0.000 0.528 280 G N -1.678 107.089 108.800 -0.056 0.000 2.141 280 G HA2 -0.204 3.756 3.960 0.000 0.000 0.242 280 G HA3 -0.204 3.756 3.960 0.000 0.000 0.242 280 G C 1.141 175.908 174.900 -0.221 0.000 0.982 280 G CA 1.072 46.080 45.100 -0.152 0.000 0.662 280 G HN 0.617 nan 8.290 nan 0.000 0.527 281 M N 1.461 120.928 119.600 -0.221 0.000 2.175 281 M HA -0.032 4.448 4.480 0.000 0.000 0.264 281 M C 2.864 179.187 176.300 0.039 0.000 1.063 281 M CA 2.249 57.406 55.300 -0.238 0.000 1.119 281 M CB -1.234 30.939 32.600 -0.712 0.000 1.377 281 M HN 0.748 nan 8.290 nan 0.000 0.415 282 S N -0.470 115.312 115.700 0.136 0.000 2.382 282 S HA -0.102 4.368 4.470 0.000 0.000 0.228 282 S C 2.060 176.715 174.600 0.093 0.000 1.027 282 S CA 1.674 60.028 58.200 0.257 0.000 0.991 282 S CB -0.634 62.693 63.200 0.211 0.000 0.823 282 S HN 0.409 nan 8.310 nan 0.000 0.469 283 S N 2.672 118.379 115.700 0.012 0.000 2.356 283 S HA 0.071 4.541 4.470 0.000 0.000 0.223 283 S C 2.388 176.950 174.600 -0.064 0.000 1.032 283 S CA 1.098 59.277 58.200 -0.035 0.000 1.005 283 S CB -0.963 62.139 63.200 -0.162 0.000 0.867 283 S HN 0.805 nan 8.310 nan 0.000 0.449 284 A N 2.096 124.854 122.820 -0.103 0.000 1.902 284 A HA -0.121 4.199 4.320 0.000 0.000 0.217 284 A C 2.041 179.630 177.584 0.009 0.000 1.181 284 A CA 1.306 53.304 52.037 -0.065 0.000 0.623 284 A CB -0.364 18.592 19.000 -0.074 0.000 0.818 284 A HN 0.227 nan 8.150 nan 0.000 0.443 285 K N 0.003 120.442 120.400 0.066 0.000 2.211 285 K HA 0.032 4.352 4.320 0.000 0.000 0.203 285 K C 2.107 178.729 176.600 0.036 0.000 1.050 285 K CA 1.196 57.532 56.287 0.083 0.000 0.945 285 K CB -0.734 31.863 32.500 0.161 0.000 0.732 285 K HN 0.476 nan 8.250 nan 0.000 0.451 286 A N 1.171 124.006 122.820 0.024 0.000 1.929 286 A HA 0.019 4.339 4.320 0.000 0.000 0.216 286 A C 2.355 179.945 177.584 0.010 0.000 1.176 286 A CA 1.699 53.742 52.037 0.009 0.000 0.628 286 A CB -0.392 18.614 19.000 0.010 0.000 0.816 286 A HN 0.262 nan 8.150 nan 0.000 0.444 287 A N -0.565 122.261 122.820 0.010 0.000 1.929 287 A HA 0.091 4.411 4.320 0.000 0.000 0.216 287 A C 2.082 179.668 177.584 0.003 0.000 1.176 287 A CA 1.418 53.464 52.037 0.014 0.000 0.628 287 A CB -0.546 18.466 19.000 0.020 0.000 0.816 287 A HN 0.626 nan 8.150 nan 0.000 0.444 288 L N 0.132 121.350 121.223 -0.008 0.000 2.083 288 L HA -0.160 4.180 4.340 0.000 0.000 0.209 288 L C 2.116 178.967 176.870 -0.031 0.000 1.083 288 L CA 2.369 57.187 54.840 -0.037 0.000 0.752 288 L CB -0.433 41.601 42.059 -0.043 0.000 0.899 288 L HN 0.506 nan 8.230 nan 0.000 0.433 289 E N -1.393 118.800 120.200 -0.011 0.000 2.107 289 E HA -0.185 4.165 4.350 0.000 0.000 0.191 289 E C 2.240 178.836 176.600 -0.006 0.000 0.982 289 E CA 1.162 57.557 56.400 -0.008 0.000 0.809 289 E CB -0.114 29.586 29.700 -0.000 0.000 0.756 289 E HN 0.526 nan 8.360 nan 0.000 0.459 290 S N 0.641 116.340 115.700 -0.001 0.000 2.387 290 S HA -0.141 4.329 4.470 0.000 0.000 0.226 290 S C 1.403 176.007 174.600 0.006 0.000 1.026 290 S CA 1.195 59.397 58.200 0.002 0.000 0.972 290 S CB -0.113 63.092 63.200 0.008 0.000 0.814 290 S HN 0.132 nan 8.310 nan 0.000 0.477 291 D N 0.844 121.248 120.400 0.007 0.000 2.178 291 D HA -0.029 4.611 4.640 0.000 0.000 0.202 291 D C 1.946 178.250 176.300 0.007 0.000 0.974 291 D CA 1.165 55.173 54.000 0.014 0.000 0.841 291 D CB -0.825 39.977 40.800 0.004 0.000 0.953 291 D HN 0.370 nan 8.370 nan 0.000 0.478 292 T N 0.569 115.117 114.554 -0.011 0.000 2.788 292 T HA -0.109 4.241 4.350 0.000 0.000 0.268 292 T C 1.967 176.671 174.700 0.006 0.000 1.044 292 T CA 0.894 62.986 62.100 -0.012 0.000 1.139 292 T CB 0.118 68.972 68.868 -0.023 0.000 0.867 292 T HN 0.167 nan 8.240 nan 0.000 0.454 293 R N 0.210 120.714 120.500 0.006 0.000 2.055 293 R HA -0.004 4.336 4.340 0.000 0.000 0.228 293 R C 2.557 178.870 176.300 0.022 0.000 1.143 293 R CA 1.074 57.179 56.100 0.010 0.000 0.945 293 R CB -0.749 29.549 30.300 -0.003 0.000 0.841 293 R HN 0.221 nan 8.270 nan 0.000 0.429 294 V N 1.837 121.761 119.914 0.017 0.000 2.392 294 V HA -0.240 3.880 4.120 0.000 0.000 0.249 294 V C 2.343 178.481 176.094 0.074 0.000 1.059 294 V CA 1.664 63.976 62.300 0.019 0.000 1.051 294 V CB -0.490 31.363 31.823 0.049 0.000 0.658 294 V HN 0.299 nan 8.190 nan 0.000 0.455 295 L N -0.086 121.194 121.223 0.095 0.000 2.093 295 L HA -0.113 4.227 4.340 0.000 0.000 0.208 295 L C 2.704 179.634 176.870 0.099 0.000 1.085 295 L CA 1.335 56.251 54.840 0.126 0.000 0.755 295 L CB -0.695 41.407 42.059 0.072 0.000 0.904 295 L HN 0.367 nan 8.230 nan 0.000 0.435 296 A N -0.661 122.196 122.820 0.061 0.000 1.933 296 A HA -0.283 4.037 4.320 0.000 0.000 0.218 296 A C 2.153 179.757 177.584 0.032 0.000 1.175 296 A CA 1.481 53.545 52.037 0.045 0.000 0.628 296 A CB -0.784 18.236 19.000 0.034 0.000 0.814 296 A HN 0.473 nan 8.150 nan 0.000 0.444 297 Y N 0.375 120.620 120.300 -0.093 0.000 2.089 297 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 297 Y C 2.579 178.405 175.900 -0.124 0.000 1.139 297 Y CA 2.302 60.309 58.100 -0.156 0.000 1.123 297 Y CB -0.518 37.768 38.460 -0.291 0.000 0.980 297 Y HN 0.472 nan 8.280 nan 0.000 0.493 298 H N 0.042 119.075 119.070 -0.062 0.000 2.293 298 H HA -0.121 4.436 4.556 0.000 0.000 0.300 298 H C 2.442 177.693 175.328 -0.128 0.000 1.082 298 H CA 2.010 57.975 56.048 -0.137 0.000 1.308 298 H CB -0.720 29.070 29.762 0.047 0.000 1.375 298 H HN 0.383 nan 8.280 nan 0.000 0.495 299 L N -0.110 121.200 121.223 0.144 0.000 2.201 299 L HA -0.060 4.280 4.340 0.000 0.000 0.212 299 L C 2.661 179.583 176.870 0.087 0.000 1.105 299 L CA 0.904 55.873 54.840 0.215 0.000 0.775 299 L CB -0.469 41.704 42.059 0.190 0.000 0.913 299 L HN 0.286 nan 8.230 nan 0.000 0.440 300 G N -0.647 108.134 108.800 -0.033 0.000 2.395 300 G HA2 -0.141 3.819 3.960 0.000 0.000 0.214 300 G HA3 -0.141 3.819 3.960 0.000 0.000 0.214 300 G C 1.752 176.570 174.900 -0.136 0.000 1.177 300 G CA -0.024 45.036 45.100 -0.066 0.000 0.794 300 G HN 0.089 nan 8.290 nan 0.000 0.532 301 R N 0.715 121.053 120.500 -0.270 0.000 2.073 301 R HA 0.031 4.371 4.340 0.000 0.000 0.229 301 R C 2.210 178.360 176.300 -0.250 0.000 1.120 301 R CA 1.237 57.166 56.100 -0.285 0.000 0.967 301 R CB -0.914 29.110 30.300 -0.460 0.000 0.862 301 R HN 0.496 nan 8.270 nan 0.000 0.436 302 N N -0.869 117.629 118.700 -0.336 0.000 2.290 302 N HA -0.083 4.657 4.740 0.000 0.000 0.179 302 N C 0.714 175.873 175.510 -0.586 0.000 1.016 302 N CA 0.878 53.603 53.050 -0.543 0.000 0.871 302 N CB 0.104 38.077 38.487 -0.855 0.000 0.987 302 N HN 0.211 nan 8.380 nan 0.000 0.431 303 Y N -0.820 119.458 120.300 -0.037 0.000 2.432 303 Y HA 0.270 4.821 4.550 0.000 0.000 0.252 303 Y C 0.282 176.170 175.900 -0.021 0.000 1.097 303 Y CA -0.560 57.526 58.100 -0.023 0.000 1.250 303 Y CB 0.192 38.645 38.460 -0.013 0.000 1.245 303 Y HN -0.098 nan 8.280 nan 0.000 0.522 304 N N 0.727 119.477 118.700 0.083 0.000 2.776 304 N HA -0.198 4.542 4.740 0.000 0.000 0.249 304 N C -1.019 174.529 175.510 0.064 0.000 1.111 304 N CA 0.351 53.427 53.050 0.044 0.000 0.711 304 N CB -1.393 37.112 38.487 0.031 0.000 1.065 304 N HN 0.373 nan 8.380 nan 0.000 0.556 305 I N 0.760 121.389 120.570 0.098 0.000 2.437 305 I HA 0.336 4.506 4.170 0.000 0.000 0.298 305 I C 0.782 176.931 176.117 0.054 0.000 0.984 305 I CA -0.724 60.623 61.300 0.077 0.000 1.214 305 I CB 1.373 39.428 38.000 0.092 0.000 1.365 305 I HN 0.033 nan 8.210 nan 0.000 0.469 306 R N 5.710 126.230 120.500 0.034 0.000 2.540 306 R HA 0.724 5.064 4.340 0.000 0.000 0.287 306 R C -0.881 175.431 176.300 0.019 0.000 0.980 306 R CA -0.787 55.326 56.100 0.022 0.000 0.966 306 R CB 2.334 32.641 30.300 0.012 0.000 1.106 306 R HN 0.536 nan 8.270 nan 0.000 0.480 307 I N 1.372 121.951 120.570 0.014 0.000 2.619 307 I HA 0.392 4.562 4.170 0.000 0.000 0.292 307 I C -1.495 174.620 176.117 -0.004 0.000 1.100 307 I CA -0.587 60.716 61.300 0.005 0.000 1.043 307 I CB 1.815 39.820 38.000 0.009 0.000 1.239 307 I HN 0.653 nan 8.210 nan 0.000 0.420 308 N N 3.406 122.098 118.700 -0.014 0.000 2.610 308 N HA 0.403 5.143 4.740 0.000 0.000 0.264 308 N C -1.582 173.911 175.510 -0.027 0.000 1.348 308 N CA -0.524 52.515 53.050 -0.018 0.000 0.819 308 N CB 2.521 40.997 38.487 -0.018 0.000 1.521 308 N HN 0.482 nan 8.380 nan 0.000 0.497 309 T N 0.373 114.911 114.554 -0.028 0.000 2.893 309 T HA 0.656 5.006 4.350 0.000 0.000 0.291 309 T C -0.980 173.698 174.700 -0.036 0.000 1.028 309 T CA -0.520 61.561 62.100 -0.032 0.000 0.995 309 T CB 0.677 69.529 68.868 -0.028 0.000 1.051 309 T HN 0.289 nan 8.240 nan 0.000 0.470 310 I N 3.350 123.890 120.570 -0.049 0.000 2.330 310 I HA 0.313 4.483 4.170 0.000 0.000 0.289 310 I C 0.405 176.485 176.117 -0.061 0.000 1.001 310 I CA -0.648 60.610 61.300 -0.071 0.000 1.193 310 I CB 1.748 39.675 38.000 -0.120 0.000 1.345 310 I HN 0.466 nan 8.210 nan 0.000 0.461 311 S N 5.638 121.317 115.700 -0.035 0.000 2.411 311 S HA 0.574 5.044 4.470 0.000 0.000 0.304 311 S C 0.182 174.778 174.600 -0.006 0.000 1.098 311 S CA -0.547 57.658 58.200 0.009 0.000 1.068 311 S CB 0.083 63.296 63.200 0.022 0.000 1.032 311 S HN 0.667 nan 8.310 nan 0.000 0.511 312 A N 4.053 126.867 122.820 -0.011 0.000 2.264 312 A HA 0.815 5.136 4.320 0.000 0.000 0.304 312 A C 0.803 178.440 177.584 0.087 0.000 1.100 312 A CA -0.292 51.719 52.037 -0.042 0.000 0.839 312 A CB 0.346 19.184 19.000 -0.270 0.000 1.121 312 A HN 0.846 nan 8.150 nan 0.000 0.496 313 G N -0.264 108.592 108.800 0.093 0.000 2.543 313 G HA2 0.582 4.542 3.960 0.000 0.000 0.290 313 G HA3 0.582 4.542 3.960 0.000 0.000 0.290 313 G C -2.302 172.657 174.900 0.099 0.000 1.310 313 G CA -1.203 43.957 45.100 0.100 0.000 1.025 313 G HN 0.671 nan 8.290 nan 0.000 0.502 314 P HA 0.297 nan 4.420 nan 0.000 0.271 314 P C -1.254 176.035 177.300 -0.019 0.000 1.216 314 P CA -0.126 62.956 63.100 -0.030 0.000 0.771 314 P CB 1.636 33.312 31.700 -0.041 0.000 0.864 315 L N 2.286 123.443 121.223 -0.110 0.000 2.470 315 L HA 0.389 4.729 4.340 0.000 0.000 0.268 315 L C -0.061 176.691 176.870 -0.195 0.000 0.964 315 L CA -0.663 54.051 54.840 -0.210 0.000 0.839 315 L CB 2.030 43.743 42.059 -0.576 0.000 1.276 315 L HN 0.258 nan 8.230 nan 0.000 0.403 316 K N 2.944 123.261 120.400 -0.138 0.000 2.127 316 K HA 0.291 4.611 4.320 0.000 0.000 0.261 316 K C 0.313 176.839 176.600 -0.124 0.000 1.129 316 K CA 0.325 56.547 56.287 -0.107 0.000 0.993 316 K CB 0.286 32.744 32.500 -0.069 0.000 1.410 316 K HN 0.879 nan 8.250 nan 0.000 0.380 317 S N 3.570 119.184 115.700 -0.143 0.000 2.970 317 S HA 0.221 4.691 4.470 0.000 0.000 0.165 317 S C 1.377 175.923 174.600 -0.089 0.000 0.813 317 S CA -0.364 57.754 58.200 -0.137 0.000 1.195 317 S CB 0.187 63.282 63.200 -0.174 0.000 0.633 317 S HN 0.686 nan 8.310 nan 0.000 0.543 318 R N -0.819 119.635 120.500 -0.076 0.000 2.851 318 R HA 0.397 4.737 4.340 0.000 0.000 0.177 318 R C 1.908 178.184 176.300 -0.041 0.000 0.888 318 R CA 0.630 56.703 56.100 -0.046 0.000 1.326 318 R CB -0.571 29.712 30.300 -0.029 0.000 1.668 318 R HN 0.492 nan 8.270 nan 0.000 0.575 319 A N 0.620 123.407 122.820 -0.054 0.000 2.119 319 A HA 0.206 4.526 4.320 0.000 0.000 0.216 319 A C 1.886 179.442 177.584 -0.047 0.000 1.152 319 A CA 1.289 53.292 52.037 -0.056 0.000 0.708 319 A CB -0.141 18.815 19.000 -0.073 0.000 0.805 319 A HN 0.426 nan 8.150 nan 0.000 0.460 320 A N -1.270 121.518 122.820 -0.052 0.000 1.984 320 A HA 0.095 4.415 4.320 0.000 0.000 0.214 320 A C 2.075 179.639 177.584 -0.032 0.000 1.173 320 A CA 1.640 53.651 52.037 -0.044 0.000 0.673 320 A CB -0.638 18.315 19.000 -0.078 0.000 0.830 320 A HN 0.331 nan 8.150 nan 0.000 0.453 321 T N 0.279 114.811 114.554 -0.036 0.000 3.055 321 T HA 0.160 4.510 4.350 0.000 0.000 0.265 321 T C 1.862 176.553 174.700 -0.015 0.000 1.111 321 T CA 0.919 63.004 62.100 -0.024 0.000 1.118 321 T CB -0.098 68.754 68.868 -0.026 0.000 0.909 321 T HN 0.495 nan 8.240 nan 0.000 0.501 322 A N 0.889 123.698 122.820 -0.017 0.000 2.167 322 A HA 0.196 4.516 4.320 0.000 0.000 0.214 322 A C 2.075 179.650 177.584 -0.015 0.000 1.151 322 A CA 0.407 52.436 52.037 -0.014 0.000 0.735 322 A CB -0.643 18.346 19.000 -0.018 0.000 0.802 322 A HN 0.527 nan 8.150 nan 0.000 0.467 323 I N -0.418 120.144 120.570 -0.012 0.000 2.202 323 I HA -0.179 3.991 4.170 0.000 0.000 0.242 323 I C 0.781 176.901 176.117 0.005 0.000 1.091 323 I CA 0.472 61.768 61.300 -0.006 0.000 1.368 323 I CB -0.482 37.532 38.000 0.024 0.000 1.058 323 I HN 0.462 nan 8.210 nan 0.000 0.410 324 N N 2.816 121.522 118.700 0.009 0.000 2.639 324 N HA -0.223 4.517 4.740 0.000 0.000 0.305 324 N C -0.357 175.164 175.510 0.018 0.000 1.282 324 N CA 0.838 53.895 53.050 0.012 0.000 0.691 324 N CB 0.037 38.528 38.487 0.006 0.000 1.022 324 N HN 0.276 nan 8.380 nan 0.000 0.531 325 K N 0.000 120.416 120.400 0.026 0.000 2.780 325 K HA 0.000 4.320 4.320 0.000 0.000 0.191 325 K CA 0.000 56.306 56.287 0.031 0.000 0.838 325 K CB 0.000 32.529 32.500 0.048 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543