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 3lt0_1_B DATA FIRST_RESID 96 DATA SEQUENCE NEDICFIAGI GDTNGYGWGI AKELSKRNVK IIFGIWPPVY NIFMKNYKNG DATA SEQUENCE KFDNDMIIDK DKKMNILDML PFDASFDTAN DIDEETKNNK RYNMLQNYTI DATA SEQUENCE EDVANLIHQK YGKINMLVHS LANAKEVQKD LLNTSRKGYL DALSKSSYSL DATA SEQUENCE ISLCKYFVNI MKPQSSIISL TYHASQKVVP GYGGGMSSAK AALESDTRVL DATA SEQUENCE AYHLGRNYNI RINTISAGPL KSRAATAINX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XTFIDYAIEY SEKYAPLRQK LLSTDIGSVA DATA SEQUENCE SFLLSRESRA ITGQTIYVDN GLNIMFLPD 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 96 N HA 0.000 nan 4.740 nan 0.000 0.220 96 N C 0.000 175.518 175.510 0.013 0.000 1.280 96 N CA 0.000 53.057 53.050 0.012 0.000 0.885 96 N CB 0.000 38.495 38.487 0.013 0.000 1.341 97 E N 0.017 120.225 120.200 0.013 0.000 2.298 97 E HA -0.132 4.218 4.350 -0.000 0.000 0.235 97 E C -0.590 176.018 176.600 0.014 0.000 1.167 97 E CA 0.792 57.202 56.400 0.016 0.000 0.708 97 E CB -2.457 nan 29.700 nan 0.000 1.236 97 E HN 0.908 nan 8.360 nan 0.000 0.386 98 D N -0.483 119.921 120.400 0.005 0.000 2.317 98 D HA 0.604 5.244 4.640 -0.000 0.000 0.252 98 D C 0.605 176.903 176.300 -0.004 0.000 1.174 98 D CA 0.066 54.068 54.000 0.003 0.000 0.866 98 D CB 0.738 41.537 40.800 -0.002 0.000 1.127 98 D HN 0.638 nan 8.370 nan 0.000 0.467 99 I N 1.666 122.240 120.570 0.006 0.000 2.498 99 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 99 I C -0.466 175.667 176.117 0.027 0.000 1.032 99 I CA -0.830 60.469 61.300 -0.003 0.000 1.073 99 I CB 2.319 40.316 38.000 -0.006 0.000 1.251 99 I HN 0.257 nan 8.210 nan 0.000 0.426 100 C N 6.708 126.023 119.300 0.025 0.000 2.408 100 C HA 0.547 5.007 4.460 -0.000 0.000 0.321 100 C C -0.609 174.450 174.990 0.115 0.000 1.245 100 C CA -0.726 58.322 59.018 0.049 0.000 1.523 100 C CB 0.561 28.303 27.740 0.004 0.000 2.178 100 C HN 0.732 nan 8.230 nan 0.000 0.488 101 F N 6.938 126.860 119.950 -0.048 0.000 2.405 101 F HA 0.677 5.204 4.527 -0.000 0.000 0.355 101 F C -0.226 175.486 175.800 -0.146 0.000 1.121 101 F CA -0.557 57.396 58.000 -0.079 0.000 1.112 101 F CB 0.571 39.513 39.000 -0.096 0.000 1.126 101 F HN 0.499 nan 8.300 nan 0.000 0.481 102 I N 7.005 127.199 120.570 -0.628 0.000 2.330 102 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 102 I C -0.189 175.314 176.117 -1.022 0.000 1.025 102 I CA -0.653 60.261 61.300 -0.643 0.000 1.197 102 I CB 1.286 39.067 38.000 -0.366 0.000 1.358 102 I HN 0.695 nan 8.210 nan 0.000 0.467 103 A N 5.233 127.456 122.820 -0.994 0.000 2.316 103 A HA 0.688 5.007 4.320 -0.000 0.000 0.311 103 A C 0.722 178.075 177.584 -0.385 0.000 1.339 103 A CA -0.067 51.498 52.037 -0.786 0.000 0.960 103 A CB 0.014 18.629 19.000 -0.641 0.000 1.152 103 A HN 1.069 nan 8.150 nan 0.000 0.547 104 G N 2.133 110.771 108.800 -0.270 0.000 2.857 104 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.166 104 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.166 104 G C -0.724 174.032 174.900 -0.241 0.000 1.060 104 G CA -0.447 44.525 45.100 -0.215 0.000 0.976 104 G HN 0.728 nan 8.290 nan 0.000 0.549 105 I N 0.371 120.772 120.570 -0.282 0.000 2.533 105 I HA 0.637 4.807 4.170 -0.000 0.000 0.290 105 I C 0.996 176.919 176.117 -0.324 0.000 1.056 105 I CA -0.382 60.701 61.300 -0.363 0.000 1.057 105 I CB 2.130 39.707 38.000 -0.704 0.000 1.240 105 I HN 0.312 nan 8.210 nan 0.000 0.423 106 G N 3.852 112.547 108.800 -0.174 0.000 3.215 106 G HA2 0.316 4.276 3.960 -0.000 0.000 0.236 106 G HA3 0.316 4.276 3.960 -0.000 0.000 0.236 106 G C -0.388 174.652 174.900 0.234 0.000 1.029 106 G CA 0.243 45.337 45.100 -0.010 0.000 0.909 106 G HN 0.731 nan 8.290 nan 0.000 0.543 107 D N -2.420 118.057 120.400 0.128 0.000 3.024 107 D HA 0.210 4.850 4.640 -0.000 0.000 0.354 107 D C 0.504 176.577 176.300 -0.377 0.000 1.431 107 D CA 0.305 54.286 54.000 -0.031 0.000 0.842 107 D CB -0.119 40.667 40.800 -0.023 0.000 1.437 107 D HN -0.009 nan 8.370 nan 0.000 0.507 108 T N -3.287 110.830 114.554 -0.729 0.000 3.145 108 T HA 0.257 4.607 4.350 -0.000 0.000 0.255 108 T C 0.103 174.504 174.700 -0.499 0.000 1.039 108 T CA -0.233 61.200 62.100 -1.111 0.000 0.928 108 T CB -0.509 67.327 68.868 -1.720 0.000 1.029 108 T HN 0.343 nan 8.240 nan 0.000 0.554 109 N N 0.993 119.536 118.700 -0.263 0.000 2.236 109 N HA 0.228 4.968 4.740 -0.000 0.000 0.196 109 N C 0.902 176.326 175.510 -0.143 0.000 1.114 109 N CA 0.081 53.035 53.050 -0.161 0.000 0.859 109 N CB 0.978 39.391 38.487 -0.123 0.000 0.982 109 N HN 0.608 nan 8.380 nan 0.000 0.493 110 G N -0.848 107.883 108.800 -0.115 0.000 2.887 110 G HA2 0.306 4.266 3.960 -0.000 0.000 0.277 110 G HA3 0.306 4.266 3.960 -0.000 0.000 0.277 110 G C 0.048 174.880 174.900 -0.113 0.000 1.346 110 G CA -0.333 44.676 45.100 -0.151 0.000 1.058 110 G HN -0.059 nan 8.290 nan 0.000 0.535 111 Y N 0.578 120.878 120.300 -0.000 0.000 2.293 111 Y HA 0.005 4.555 4.550 -0.000 0.000 0.291 111 Y C 2.908 178.790 175.900 -0.030 0.000 1.137 111 Y CA 1.359 59.456 58.100 -0.004 0.000 1.202 111 Y CB -0.542 37.909 38.460 -0.015 0.000 0.990 111 Y HN 0.518 nan 8.280 nan 0.000 0.537 112 G N -0.289 108.553 108.800 0.070 0.000 2.476 112 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 112 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 112 G C 1.682 176.531 174.900 -0.086 0.000 1.164 112 G CA 0.815 45.870 45.100 -0.075 0.000 0.768 112 G HN 0.557 nan 8.290 nan 0.000 0.560 113 W N 1.786 122.966 121.300 -0.201 0.000 2.358 113 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 113 W C 2.413 178.898 176.519 -0.056 0.000 1.208 113 W CA 1.508 58.756 57.345 -0.162 0.000 1.274 113 W CB -0.441 28.931 29.460 -0.145 0.000 1.138 113 W HN 0.247 nan 8.180 nan 0.000 0.515 114 G N 0.908 109.793 108.800 0.141 0.000 2.422 114 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 114 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 114 G C 1.533 176.436 174.900 0.005 0.000 1.146 114 G CA 1.209 46.364 45.100 0.093 0.000 0.769 114 G HN 0.291 nan 8.290 nan 0.000 0.547 115 I N 1.189 121.755 120.570 -0.006 0.000 2.252 115 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 115 I C 3.279 179.336 176.117 -0.101 0.000 1.102 115 I CA 0.831 62.105 61.300 -0.043 0.000 1.385 115 I CB -0.194 37.778 38.000 -0.048 0.000 1.064 115 I HN 0.232 nan 8.210 nan 0.000 0.414 116 A N 0.763 123.475 122.820 -0.180 0.000 1.883 116 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 116 A C 2.363 179.811 177.584 -0.228 0.000 1.186 116 A CA 2.085 54.002 52.037 -0.200 0.000 0.624 116 A CB -0.579 18.252 19.000 -0.283 0.000 0.822 116 A HN 0.320 nan 8.150 nan 0.000 0.444 117 K N -0.735 119.474 120.400 -0.318 0.000 2.032 117 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 117 K C 1.976 178.516 176.600 -0.100 0.000 1.048 117 K CA 1.592 57.742 56.287 -0.228 0.000 0.927 117 K CB -0.089 32.296 32.500 -0.190 0.000 0.712 117 K HN 0.407 nan 8.250 nan 0.000 0.441 118 E N 0.623 120.783 120.200 -0.066 0.000 2.106 118 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 118 E C 2.109 178.694 176.600 -0.025 0.000 0.984 118 E CA 0.849 57.234 56.400 -0.025 0.000 0.806 118 E CB -0.077 29.622 29.700 -0.002 0.000 0.750 118 E HN 0.355 nan 8.360 nan 0.000 0.458 119 L N 0.411 121.610 121.223 -0.040 0.000 2.056 119 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 119 L C 2.662 179.512 176.870 -0.034 0.000 1.078 119 L CA 0.923 55.744 54.840 -0.032 0.000 0.749 119 L CB -0.404 41.632 42.059 -0.037 0.000 0.901 119 L HN 0.060 nan 8.230 nan 0.000 0.433 120 S N -0.214 115.454 115.700 -0.053 0.000 2.370 120 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 120 S C 2.011 176.593 174.600 -0.029 0.000 1.033 120 S CA 1.417 59.587 58.200 -0.050 0.000 1.011 120 S CB -0.079 63.076 63.200 -0.076 0.000 0.852 120 S HN 0.270 nan 8.310 nan 0.000 0.457 121 K N -0.079 120.307 120.400 -0.024 0.000 2.173 121 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 121 K C 1.617 178.215 176.600 -0.002 0.000 1.046 121 K CA 1.309 57.592 56.287 -0.008 0.000 0.929 121 K CB -0.070 32.429 32.500 -0.002 0.000 0.720 121 K HN 0.176 nan 8.250 nan 0.000 0.453 122 R N 0.558 121.056 120.500 -0.004 0.000 2.426 122 R HA 0.130 4.470 4.340 -0.000 0.000 0.263 122 R C -0.299 175.999 176.300 -0.002 0.000 0.961 122 R CA -0.000 56.101 56.100 0.002 0.000 1.086 122 R CB 0.159 30.463 30.300 0.007 0.000 1.186 122 R HN 0.207 nan 8.270 nan 0.000 0.537 123 N N -0.854 117.841 118.700 -0.008 0.000 2.741 123 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 123 N C -0.762 174.739 175.510 -0.015 0.000 1.115 123 N CA 0.811 53.855 53.050 -0.010 0.000 0.724 123 N CB -1.612 36.873 38.487 -0.003 0.000 1.090 123 N HN 0.017 nan 8.380 nan 0.000 0.558 124 V N 0.976 120.878 119.914 -0.019 0.000 2.583 124 V HA 0.086 4.206 4.120 -0.000 0.000 0.287 124 V C 1.042 177.113 176.094 -0.038 0.000 1.051 124 V CA -0.148 62.138 62.300 -0.023 0.000 1.010 124 V CB 1.219 33.030 31.823 -0.021 0.000 0.988 124 V HN 0.046 nan 8.190 nan 0.000 0.478 125 K N 5.580 125.952 120.400 -0.047 0.000 2.276 125 K HA 0.517 4.837 4.320 -0.000 0.000 0.283 125 K C -0.265 176.284 176.600 -0.085 0.000 1.044 125 K CA -0.125 56.114 56.287 -0.079 0.000 0.944 125 K CB 0.863 33.302 32.500 -0.102 0.000 1.012 125 K HN 0.702 nan 8.250 nan 0.000 0.472 126 I N 0.764 121.269 120.570 -0.108 0.000 2.441 126 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 126 I C -0.692 175.350 176.117 -0.126 0.000 0.994 126 I CA -0.960 60.299 61.300 -0.067 0.000 1.144 126 I CB 1.250 39.251 38.000 0.002 0.000 1.314 126 I HN 0.460 nan 8.210 nan 0.000 0.445 127 I N 5.875 126.457 120.570 0.020 0.000 2.389 127 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 127 I C -0.581 175.716 176.117 0.300 0.000 0.999 127 I CA -0.374 60.983 61.300 0.095 0.000 1.129 127 I CB 1.778 39.901 38.000 0.205 0.000 1.288 127 I HN 0.497 nan 8.210 nan 0.000 0.444 128 F N 3.341 123.295 119.950 0.007 0.000 2.394 128 F HA 0.502 5.029 4.527 -0.000 0.000 0.340 128 F C 1.018 176.815 175.800 -0.006 0.000 1.105 128 F CA -0.894 57.038 58.000 -0.113 0.000 1.124 128 F CB 1.808 40.735 39.000 -0.122 0.000 1.145 128 F HN 0.470 nan 8.300 nan 0.000 0.505 129 G N 4.960 113.716 108.800 -0.074 0.000 2.468 129 G HA2 0.612 4.572 3.960 -0.000 0.000 0.315 129 G HA3 0.612 4.572 3.960 -0.000 0.000 0.315 129 G C -0.980 174.025 174.900 0.174 0.000 1.203 129 G CA -0.471 44.701 45.100 0.121 0.000 0.962 129 G HN 0.564 nan 8.290 nan 0.000 0.476 130 I N 1.828 122.577 120.570 0.299 0.000 2.378 130 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 130 I C -0.437 175.876 176.117 0.328 0.000 0.992 130 I CA -1.034 60.404 61.300 0.231 0.000 1.154 130 I CB 2.086 40.218 38.000 0.221 0.000 1.315 130 I HN 0.418 nan 8.210 nan 0.000 0.448 131 W N 9.366 130.700 121.300 0.057 0.000 2.251 131 W HA 0.236 4.896 4.660 -0.000 0.000 0.327 131 W C -1.998 174.484 176.519 -0.062 0.000 1.361 131 W CA -1.821 55.516 57.345 -0.014 0.000 1.234 131 W CB 0.531 29.977 29.460 -0.024 0.000 1.212 131 W HN 0.357 nan 8.180 nan 0.000 0.557 132 P HA -0.164 nan 4.420 nan 0.000 0.218 132 P C -1.323 175.633 177.300 -0.574 0.000 1.148 132 P CA 2.207 64.920 63.100 -0.645 0.000 0.822 132 P CB -0.572 30.271 31.700 -1.428 0.000 0.784 133 P HA -0.118 nan 4.420 nan 0.000 0.219 133 P C 1.251 178.425 177.300 -0.210 0.000 1.146 133 P CA 1.278 64.067 63.100 -0.519 0.000 0.808 133 P CB -0.325 30.879 31.700 -0.826 0.000 0.779 134 V N -6.111 113.758 119.914 -0.076 0.000 3.477 134 V HA 0.163 4.283 4.120 -0.000 0.000 0.297 134 V C 1.915 178.115 176.094 0.176 0.000 1.433 134 V CA -0.157 62.194 62.300 0.085 0.000 1.052 134 V CB -1.347 30.573 31.823 0.163 0.000 0.895 134 V HN -0.061 nan 8.190 nan 0.000 0.438 135 Y N 2.866 123.180 120.300 0.023 0.000 2.128 135 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 135 Y C 2.131 178.125 175.900 0.156 0.000 1.154 135 Y CA 2.714 60.867 58.100 0.088 0.000 1.149 135 Y CB -0.465 37.993 38.460 -0.002 0.000 0.976 135 Y HN 0.388 nan 8.280 nan 0.000 0.505 136 N N 0.060 118.789 118.700 0.049 0.000 2.270 136 N HA -0.130 4.610 4.740 -0.000 0.000 0.181 136 N C 2.055 177.554 175.510 -0.020 0.000 1.016 136 N CA 1.033 54.058 53.050 -0.040 0.000 0.870 136 N CB -0.167 38.350 38.487 0.050 0.000 0.979 136 N HN 0.505 nan 8.380 nan 0.000 0.431 137 I N 0.004 120.597 120.570 0.039 0.000 2.252 137 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 137 I C 1.809 177.975 176.117 0.081 0.000 1.102 137 I CA 1.180 62.508 61.300 0.045 0.000 1.385 137 I CB -0.122 37.913 38.000 0.059 0.000 1.064 137 I HN 0.068 nan 8.210 nan 0.000 0.414 138 F N 1.529 121.504 119.950 0.042 0.000 2.069 138 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 138 F C 2.441 178.316 175.800 0.126 0.000 1.113 138 F CA 2.030 60.124 58.000 0.157 0.000 1.214 138 F CB -0.225 38.866 39.000 0.152 0.000 0.978 138 F HN 0.032 nan 8.300 nan 0.000 0.474 139 M N 0.940 120.603 119.600 0.105 0.000 2.117 139 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 139 M C 2.478 178.773 176.300 -0.008 0.000 1.065 139 M CA 2.237 57.559 55.300 0.036 0.000 1.114 139 M CB -1.863 30.646 32.600 -0.152 0.000 1.361 139 M HN 0.242 nan 8.290 nan 0.000 0.408 140 K N 0.631 120.991 120.400 -0.067 0.000 2.026 140 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 140 K C 1.735 178.216 176.600 -0.198 0.000 1.048 140 K CA 1.816 58.043 56.287 -0.100 0.000 0.929 140 K CB -1.469 30.983 32.500 -0.080 0.000 0.713 140 K HN 0.413 nan 8.250 nan 0.000 0.439 141 N N -0.605 117.916 118.700 -0.298 0.000 2.104 141 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 141 N C 1.730 176.770 175.510 -0.784 0.000 1.024 141 N CA 1.744 54.431 53.050 -0.605 0.000 0.853 141 N CB -0.537 37.454 38.487 -0.827 0.000 1.008 141 N HN 0.637 nan 8.380 nan 0.000 0.424 142 Y N 1.932 121.793 120.300 -0.731 0.000 2.145 142 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 142 Y C 2.120 177.882 175.900 -0.230 0.000 1.145 142 Y CA 1.662 59.510 58.100 -0.421 0.000 1.148 142 Y CB -0.222 38.184 38.460 -0.091 0.000 0.981 142 Y HN -0.055 nan 8.280 nan 0.000 0.507 143 K N -0.128 120.128 120.400 -0.240 0.000 2.063 143 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 143 K C 1.322 177.767 176.600 -0.258 0.000 1.048 143 K CA 1.428 57.564 56.287 -0.251 0.000 0.928 143 K CB -0.245 32.200 32.500 -0.091 0.000 0.713 143 K HN 0.309 nan 8.250 nan 0.000 0.442 144 N N 0.090 118.640 118.700 -0.250 0.000 2.515 144 N HA -0.015 4.725 4.740 -0.000 0.000 0.191 144 N C 0.672 176.036 175.510 -0.242 0.000 1.182 144 N CA 0.970 53.888 53.050 -0.219 0.000 0.879 144 N CB 0.483 38.851 38.487 -0.197 0.000 0.984 144 N HN 0.398 nan 8.380 nan 0.000 0.453 145 G N -0.017 108.599 108.800 -0.306 0.000 2.168 145 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.257 145 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.257 145 G C 1.294 176.050 174.900 -0.241 0.000 0.997 145 G CA 1.095 46.041 45.100 -0.256 0.000 0.708 145 G HN 0.631 nan 8.290 nan 0.000 0.520 146 K N -0.777 119.387 120.400 -0.393 0.000 2.280 146 K HA 0.297 4.617 4.320 -0.000 0.000 0.202 146 K C 1.707 178.171 176.600 -0.226 0.000 1.047 146 K CA 1.897 57.944 56.287 -0.400 0.000 0.942 146 K CB -0.485 31.650 32.500 -0.608 0.000 0.739 146 K HN 0.612 nan 8.250 nan 0.000 0.457 147 F N 1.213 121.112 119.950 -0.087 0.000 2.695 147 F HA 0.184 4.711 4.527 -0.000 0.000 0.303 147 F C 1.216 177.062 175.800 0.076 0.000 1.091 147 F CA -0.993 56.975 58.000 -0.053 0.000 1.300 147 F CB 0.154 39.136 39.000 -0.031 0.000 1.071 147 F HN 0.135 nan 8.300 nan 0.000 0.578 148 D N 0.783 121.286 120.400 0.171 0.000 2.116 148 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 148 D C 2.252 178.643 176.300 0.150 0.000 0.998 148 D CA 1.740 55.823 54.000 0.138 0.000 0.836 148 D CB -0.830 39.992 40.800 0.035 0.000 0.951 148 D HN 0.408 nan 8.370 nan 0.000 0.449 149 N N 1.275 120.045 118.700 0.116 0.000 2.120 149 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 149 N C 1.545 177.150 175.510 0.158 0.000 1.024 149 N CA 1.637 54.751 53.050 0.107 0.000 0.852 149 N CB -0.673 37.854 38.487 0.066 0.000 1.003 149 N HN 0.101 nan 8.380 nan 0.000 0.424 150 D N -0.426 120.089 120.400 0.192 0.000 2.309 150 D HA -0.024 4.616 4.640 -0.000 0.000 0.212 150 D C 1.584 178.200 176.300 0.526 0.000 0.968 150 D CA 0.640 54.802 54.000 0.270 0.000 0.882 150 D CB -0.110 40.715 40.800 0.042 0.000 0.918 150 D HN 0.594 nan 8.370 nan 0.000 0.503 151 M N -0.008 119.876 119.600 0.472 0.000 2.541 151 M HA 0.097 4.577 4.480 -0.000 0.000 0.252 151 M C 0.493 176.924 176.300 0.218 0.000 1.125 151 M CA 0.051 55.596 55.300 0.408 0.000 1.091 151 M CB 0.579 33.420 32.600 0.402 0.000 1.420 151 M HN -0.177 nan 8.290 nan 0.000 0.486 152 I N 1.057 121.737 120.570 0.185 0.000 2.581 152 I HA -0.105 4.065 4.170 -0.000 0.000 0.285 152 I C 1.033 177.212 176.117 0.103 0.000 1.129 152 I CA -0.013 61.358 61.300 0.119 0.000 1.397 152 I CB 0.527 38.585 38.000 0.097 0.000 1.399 152 I HN 0.218 nan 8.210 nan 0.000 0.537 153 I N 4.979 125.592 120.570 0.073 0.000 2.201 153 I HA -0.184 3.986 4.170 -0.000 0.000 0.233 153 I C 1.224 177.369 176.117 0.047 0.000 1.067 153 I CA 1.491 62.823 61.300 0.053 0.000 1.354 153 I CB -0.024 37.995 38.000 0.032 0.000 1.108 153 I HN 0.734 nan 8.210 nan 0.000 0.411 154 D N -0.764 119.660 120.400 0.039 0.000 2.563 154 D HA 0.242 4.882 4.640 -0.000 0.000 0.237 154 D C 0.873 177.192 176.300 0.032 0.000 1.282 154 D CA 0.565 54.585 54.000 0.033 0.000 0.816 154 D CB 0.526 41.341 40.800 0.026 0.000 1.066 154 D HN 0.174 nan 8.370 nan 0.000 0.501 155 K N -1.235 119.187 120.400 0.037 0.000 3.529 155 K HA -0.263 4.057 4.320 -0.000 0.000 0.313 155 K C 0.905 177.521 176.600 0.028 0.000 1.316 155 K CA 2.232 58.539 56.287 0.034 0.000 0.988 155 K CB -2.946 29.572 32.500 0.030 0.000 1.252 155 K HN 0.740 nan 8.250 nan 0.000 0.438 156 D N -1.061 119.355 120.400 0.026 0.000 2.469 156 D HA 0.563 5.203 4.640 -0.000 0.000 0.215 156 D C 0.525 176.838 176.300 0.023 0.000 1.154 156 D CA 1.695 55.708 54.000 0.022 0.000 0.832 156 D CB 0.225 nan 40.800 nan 0.000 1.008 156 D HN 1.718 nan 8.370 nan 0.000 0.506 157 K N 0.960 121.377 120.400 0.027 0.000 2.561 157 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 157 K C -0.838 175.784 176.600 0.037 0.000 0.942 157 K CA -0.636 55.667 56.287 0.028 0.000 0.818 157 K CB 0.855 33.368 32.500 0.022 0.000 1.306 157 K HN 0.597 nan 8.250 nan 0.000 0.435 158 K N 1.540 121.964 120.400 0.040 0.000 2.375 158 K HA 0.770 5.090 4.320 -0.000 0.000 0.249 158 K C -0.079 176.548 176.600 0.045 0.000 0.942 158 K CA -0.878 55.443 56.287 0.057 0.000 0.806 158 K CB 1.879 34.422 32.500 0.073 0.000 1.227 158 K HN 0.548 nan 8.250 nan 0.000 0.430 159 M N 1.628 121.256 119.600 0.047 0.000 2.245 159 M HA 0.043 4.522 4.480 -0.000 0.000 0.335 159 M C 0.300 176.612 176.300 0.020 0.000 1.155 159 M CA 1.040 56.342 55.300 0.003 0.000 1.055 159 M CB -0.099 32.473 32.600 -0.047 0.000 1.670 159 M HN 0.939 nan 8.290 nan 0.000 0.447 160 N N 3.741 122.430 118.700 -0.019 0.000 2.314 160 N HA 0.735 5.475 4.740 -0.000 0.000 0.294 160 N C -1.195 174.262 175.510 -0.088 0.000 1.029 160 N CA -0.769 52.271 53.050 -0.018 0.000 0.845 160 N CB 1.323 39.804 38.487 -0.011 0.000 1.321 160 N HN 0.664 nan 8.380 nan 0.000 0.481 161 I N 2.059 122.557 120.570 -0.120 0.000 2.389 161 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 161 I C 1.057 177.044 176.117 -0.216 0.000 0.999 161 I CA -0.524 60.601 61.300 -0.291 0.000 1.129 161 I CB 2.194 39.886 38.000 -0.515 0.000 1.288 161 I HN 0.630 nan 8.210 nan 0.000 0.444 162 L N 4.616 125.701 121.223 -0.231 0.000 2.109 162 L HA 0.189 4.529 4.340 -0.000 0.000 0.207 162 L C 0.202 176.993 176.870 -0.131 0.000 1.086 162 L CA 2.033 56.761 54.840 -0.187 0.000 0.760 162 L CB -0.134 41.740 42.059 -0.308 0.000 0.910 162 L HN 0.655 nan 8.230 nan 0.000 0.437 163 D N -1.907 118.394 120.400 -0.166 0.000 2.683 163 D HA 0.392 5.032 4.640 -0.000 0.000 0.246 163 D C -1.434 174.844 176.300 -0.037 0.000 1.238 163 D CA -0.283 53.704 54.000 -0.021 0.000 0.759 163 D CB 1.229 42.102 40.800 0.121 0.000 1.349 163 D HN -0.037 nan 8.370 nan 0.000 0.426 164 M N 2.046 121.707 119.600 0.102 0.000 2.165 164 M HA 0.421 4.901 4.480 -0.000 0.000 0.283 164 M C -1.488 175.027 176.300 0.357 0.000 0.978 164 M CA -0.657 54.769 55.300 0.210 0.000 0.948 164 M CB 1.967 34.675 32.600 0.180 0.000 1.599 164 M HN 0.085 nan 8.290 nan 0.000 0.450 165 L N 5.483 126.938 121.223 0.387 0.000 2.386 165 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 165 L C -2.241 174.790 176.870 0.268 0.000 0.993 165 L CA -2.047 52.987 54.840 0.323 0.000 0.819 165 L CB 1.857 44.104 42.059 0.314 0.000 1.294 165 L HN 0.352 nan 8.230 nan 0.000 0.414 166 P HA 0.227 nan 4.420 nan 0.000 0.271 166 P C -1.177 176.285 177.300 0.270 0.000 1.216 166 P CA 0.010 62.992 63.100 -0.197 0.000 0.771 166 P CB 0.609 31.967 31.700 -0.570 0.000 0.864 167 F N 2.356 122.402 119.950 0.160 0.000 2.605 167 F HA 0.395 4.922 4.527 -0.000 0.000 0.320 167 F C -1.961 174.061 175.800 0.370 0.000 1.159 167 F CA -0.836 57.353 58.000 0.315 0.000 0.999 167 F CB 1.833 41.056 39.000 0.371 0.000 1.258 167 F HN 0.114 nan 8.300 nan 0.000 0.464 168 D N 4.540 124.755 120.400 -0.309 0.000 2.505 168 D HA 0.472 5.112 4.640 -0.000 0.000 0.250 168 D C 0.211 176.181 176.300 -0.549 0.000 1.164 168 D CA -0.029 53.872 54.000 -0.166 0.000 0.870 168 D CB 2.100 43.179 40.800 0.465 0.000 1.160 168 D HN 0.730 nan 8.370 nan 0.000 0.549 169 A N 2.552 124.912 122.820 -0.766 0.000 2.239 169 A HA -0.010 4.310 4.320 -0.000 0.000 0.209 169 A C 1.823 179.286 177.584 -0.203 0.000 1.171 169 A CA 0.560 52.338 52.037 -0.431 0.000 0.768 169 A CB -0.032 18.839 19.000 -0.214 0.000 0.790 169 A HN 0.464 nan 8.150 nan 0.000 0.478 170 S N -0.613 114.894 115.700 -0.322 0.000 2.453 170 S HA 0.107 4.577 4.470 -0.000 0.000 0.231 170 S C -0.155 174.160 174.600 -0.475 0.000 1.005 170 S CA 0.533 58.450 58.200 -0.473 0.000 0.949 170 S CB -0.221 62.461 63.200 -0.864 0.000 0.774 170 S HN 0.483 nan 8.310 nan 0.000 0.510 171 F N 1.597 121.589 119.950 0.070 0.000 2.449 171 F HA 0.419 4.946 4.527 -0.000 0.000 0.342 171 F C 0.749 176.584 175.800 0.059 0.000 1.127 171 F CA -1.862 56.180 58.000 0.070 0.000 0.975 171 F CB 1.186 40.235 39.000 0.081 0.000 1.146 171 F HN -0.123 nan 8.300 nan 0.000 0.444 172 D N 0.439 120.991 120.400 0.253 0.000 2.149 172 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 172 D C 1.012 177.263 176.300 -0.081 0.000 0.967 172 D CA 1.400 55.489 54.000 0.148 0.000 0.848 172 D CB 0.252 41.223 40.800 0.285 0.000 0.998 172 D HN 0.567 nan 8.370 nan 0.000 0.474 173 T N -3.673 110.873 114.554 -0.014 0.000 2.865 173 T HA 0.620 4.970 4.350 -0.000 0.000 0.294 173 T C 1.032 175.681 174.700 -0.085 0.000 1.119 173 T CA -0.244 61.794 62.100 -0.103 0.000 1.007 173 T CB 2.081 70.911 68.868 -0.063 0.000 1.225 173 T HN -0.093 nan 8.240 nan 0.000 0.515 174 A N 1.308 124.046 122.820 -0.138 0.000 1.948 174 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 174 A C 2.055 179.552 177.584 -0.145 0.000 1.177 174 A CA 1.805 53.733 52.037 -0.181 0.000 0.636 174 A CB -1.157 17.745 19.000 -0.163 0.000 0.815 174 A HN 0.831 nan 8.150 nan 0.000 0.449 175 N N 0.350 119.001 118.700 -0.082 0.000 2.459 175 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 175 N C 0.578 176.065 175.510 -0.037 0.000 1.046 175 N CA 1.109 54.127 53.050 -0.053 0.000 0.904 175 N CB -0.274 38.201 38.487 -0.020 0.000 0.964 175 N HN 0.494 nan 8.380 nan 0.000 0.444 176 D N 0.630 121.019 120.400 -0.018 0.000 2.317 176 D HA 0.051 4.691 4.640 -0.000 0.000 0.211 176 D C 0.584 176.867 176.300 -0.028 0.000 0.966 176 D CA 0.170 54.203 54.000 0.055 0.000 0.876 176 D CB 0.554 41.473 40.800 0.197 0.000 0.927 176 D HN 0.290 nan 8.370 nan 0.000 0.519 177 I N 3.976 124.375 120.570 -0.285 0.000 2.505 177 I HA -0.040 4.130 4.170 -0.000 0.000 0.287 177 I C 0.755 176.704 176.117 -0.280 0.000 1.104 177 I CA -0.474 60.459 61.300 -0.613 0.000 1.387 177 I CB 0.365 37.959 38.000 -0.676 0.000 1.404 177 I HN -0.099 nan 8.210 nan 0.000 0.528 178 D N 5.808 126.108 120.400 -0.168 0.000 2.423 178 D HA -0.106 4.534 4.640 -0.000 0.000 0.238 178 D C 0.776 177.016 176.300 -0.100 0.000 1.142 178 D CA -0.252 53.704 54.000 -0.072 0.000 0.884 178 D CB 1.179 41.978 40.800 -0.001 0.000 1.199 178 D HN 0.691 nan 8.370 nan 0.000 0.438 179 E N 0.744 120.906 120.200 -0.063 0.000 2.130 179 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 179 E C 1.663 178.231 176.600 -0.053 0.000 0.998 179 E CA 1.444 57.811 56.400 -0.054 0.000 0.806 179 E CB 0.084 29.764 29.700 -0.034 0.000 0.738 179 E HN 0.678 nan 8.360 nan 0.000 0.459 180 E N -0.529 119.642 120.200 -0.048 0.000 2.031 180 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 180 E C 1.945 178.498 176.600 -0.079 0.000 0.994 180 E CA 1.813 58.186 56.400 -0.045 0.000 0.800 180 E CB -0.049 29.633 29.700 -0.030 0.000 0.752 180 E HN 0.226 nan 8.360 nan 0.000 0.447 181 T N 1.100 115.577 114.554 -0.127 0.000 2.684 181 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 181 T C 1.821 176.394 174.700 -0.211 0.000 1.036 181 T CA 1.567 63.503 62.100 -0.274 0.000 1.148 181 T CB -0.219 68.451 68.868 -0.332 0.000 0.863 181 T HN 0.153 nan 8.240 nan 0.000 0.436 182 K N 0.775 121.101 120.400 -0.124 0.000 2.113 182 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 182 K C 1.617 178.237 176.600 0.033 0.000 1.047 182 K CA 1.139 57.419 56.287 -0.013 0.000 0.928 182 K CB 0.003 32.477 32.500 -0.044 0.000 0.716 182 K HN 0.236 nan 8.250 nan 0.000 0.446 183 N N 0.811 119.511 118.700 0.000 0.000 2.236 183 N HA -0.070 4.669 4.740 -0.000 0.000 0.196 183 N C -0.058 175.467 175.510 0.025 0.000 1.114 183 N CA -0.022 53.038 53.050 0.017 0.000 0.859 183 N CB 0.036 38.524 38.487 0.002 0.000 0.982 183 N HN 0.265 nan 8.380 nan 0.000 0.493 184 N N 2.162 120.876 118.700 0.024 0.000 2.454 184 N HA -0.074 4.666 4.740 -0.000 0.000 0.254 184 N C 1.184 176.743 175.510 0.081 0.000 1.228 184 N CA 0.220 53.296 53.050 0.043 0.000 0.900 184 N CB 1.292 39.792 38.487 0.022 0.000 1.089 184 N HN 0.009 nan 8.380 nan 0.000 0.449 185 K N 3.313 123.745 120.400 0.054 0.000 2.107 185 K HA -0.180 4.140 4.320 -0.000 0.000 0.211 185 K C 1.506 178.129 176.600 0.039 0.000 1.049 185 K CA 1.588 57.899 56.287 0.040 0.000 0.927 185 K CB 0.118 32.632 32.500 0.023 0.000 0.714 185 K HN 0.572 nan 8.250 nan 0.000 0.452 186 R N -1.426 119.105 120.500 0.052 0.000 2.210 186 R HA -0.015 4.325 4.340 -0.000 0.000 0.203 186 R C 1.639 177.858 176.300 -0.135 0.000 1.010 186 R CA 0.798 56.874 56.100 -0.040 0.000 1.008 186 R CB 0.074 30.310 30.300 -0.106 0.000 0.923 186 R HN 0.305 nan 8.270 nan 0.000 0.469 187 Y N 0.208 120.427 120.300 -0.136 0.000 2.503 187 Y HA 0.047 4.597 4.550 -0.000 0.000 0.277 187 Y C 2.023 177.881 175.900 -0.070 0.000 1.102 187 Y CA 0.164 58.146 58.100 -0.198 0.000 1.261 187 Y CB -0.282 38.049 38.460 -0.214 0.000 1.096 187 Y HN 0.005 nan 8.280 nan 0.000 0.546 188 N N 1.050 119.824 118.700 0.124 0.000 2.137 188 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 188 N C 1.801 177.359 175.510 0.080 0.000 1.017 188 N CA 1.979 55.086 53.050 0.095 0.000 0.859 188 N CB -0.219 38.306 38.487 0.064 0.000 1.002 188 N HN 0.323 nan 8.380 nan 0.000 0.428 189 M N -0.769 118.864 119.600 0.055 0.000 2.561 189 M HA 0.159 4.639 4.480 -0.000 0.000 0.238 189 M C -0.621 175.717 176.300 0.062 0.000 1.131 189 M CA 0.492 55.826 55.300 0.056 0.000 1.046 189 M CB -0.271 32.361 32.600 0.053 0.000 1.532 189 M HN -0.074 nan 8.290 nan 0.000 0.497 190 L N 1.049 122.310 121.223 0.063 0.000 2.322 190 L HA 0.573 4.913 4.340 -0.000 0.000 0.269 190 L C -0.281 176.747 176.870 0.265 0.000 1.012 190 L CA -0.719 54.166 54.840 0.075 0.000 0.815 190 L CB 1.888 43.865 42.059 -0.137 0.000 1.295 190 L HN 0.198 nan 8.230 nan 0.000 0.438 191 Q N 0.664 120.614 119.800 0.251 0.000 2.416 191 Q HA 0.348 4.688 4.340 -0.000 0.000 0.281 191 Q C -0.923 175.131 176.000 0.090 0.000 1.067 191 Q CA -0.949 54.940 55.803 0.144 0.000 0.809 191 Q CB 2.221 30.994 28.738 0.059 0.000 1.418 191 Q HN 0.593 nan 8.270 nan 0.000 0.411 192 N N 0.570 119.202 118.700 -0.113 0.000 2.754 192 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 192 N C -0.320 175.210 175.510 0.034 0.000 1.093 192 N CA 1.272 54.274 53.050 -0.080 0.000 0.699 192 N CB -1.313 37.166 38.487 -0.014 0.000 1.016 192 N HN 0.668 nan 8.380 nan 0.000 0.552 193 Y N -1.702 118.652 120.300 0.089 0.000 2.467 193 Y HA 0.270 4.820 4.550 -0.000 0.000 0.250 193 Y C 1.367 177.399 175.900 0.220 0.000 1.155 193 Y CA 0.015 58.213 58.100 0.163 0.000 1.249 193 Y CB -0.359 38.162 38.460 0.101 0.000 1.146 193 Y HN 0.089 nan 8.280 nan 0.000 0.524 194 T N -1.803 112.783 114.554 0.054 0.000 2.788 194 T HA 0.237 4.587 4.350 -0.000 0.000 0.287 194 T C 1.253 176.086 174.700 0.221 0.000 1.007 194 T CA -0.330 61.853 62.100 0.138 0.000 1.005 194 T CB 1.045 69.901 68.868 -0.019 0.000 1.012 194 T HN 0.280 nan 8.240 nan 0.000 0.530 195 I N 0.403 121.112 120.570 0.232 0.000 2.163 195 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 195 I C 2.911 179.049 176.117 0.035 0.000 1.085 195 I CA 1.882 63.401 61.300 0.364 0.000 1.347 195 I CB -0.427 37.792 38.000 0.366 0.000 1.044 195 I HN 0.896 nan 8.210 nan 0.000 0.408 196 E N 1.003 120.973 120.200 -0.382 0.000 2.072 196 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 196 E C 1.649 178.115 176.600 -0.225 0.000 0.985 196 E CA 1.522 57.601 56.400 -0.536 0.000 0.801 196 E CB 0.041 29.254 29.700 -0.813 0.000 0.750 196 E HN 0.422 nan 8.360 nan 0.000 0.452 197 D N 0.284 120.593 120.400 -0.153 0.000 2.117 197 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 197 D C 2.097 178.358 176.300 -0.066 0.000 0.987 197 D CA 0.989 54.929 54.000 -0.100 0.000 0.829 197 D CB -0.139 40.596 40.800 -0.108 0.000 0.961 197 D HN 0.142 nan 8.370 nan 0.000 0.460 198 V N 1.482 121.396 119.914 -0.000 0.000 2.427 198 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 198 V C 2.561 178.515 176.094 -0.234 0.000 1.051 198 V CA 1.550 63.838 62.300 -0.020 0.000 1.048 198 V CB -0.709 31.191 31.823 0.129 0.000 0.666 198 V HN 0.163 nan 8.190 nan 0.000 0.456 199 A N 0.541 123.115 122.820 -0.411 0.000 1.883 199 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 199 A C 2.050 179.404 177.584 -0.384 0.000 1.186 199 A CA 2.441 53.983 52.037 -0.826 0.000 0.624 199 A CB -0.915 17.511 19.000 -0.957 0.000 0.822 199 A HN 0.686 nan 8.150 nan 0.000 0.444 200 N N -0.596 117.974 118.700 -0.218 0.000 2.069 200 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 200 N C 1.690 177.168 175.510 -0.053 0.000 1.031 200 N CA 1.303 54.300 53.050 -0.089 0.000 0.852 200 N CB -0.247 38.199 38.487 -0.069 0.000 1.018 200 N HN 0.380 nan 8.380 nan 0.000 0.423 201 L N 1.617 122.796 121.223 -0.073 0.000 2.012 201 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 201 L C 1.854 178.700 176.870 -0.039 0.000 1.073 201 L CA 1.413 56.223 54.840 -0.050 0.000 0.748 201 L CB -0.579 41.466 42.059 -0.023 0.000 0.891 201 L HN 0.215 nan 8.230 nan 0.000 0.431 202 I N -1.130 119.420 120.570 -0.033 0.000 2.163 202 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 202 I C 2.548 178.721 176.117 0.093 0.000 1.085 202 I CA 1.619 62.963 61.300 0.072 0.000 1.347 202 I CB -0.448 37.544 38.000 -0.014 0.000 1.044 202 I HN 0.449 nan 8.210 nan 0.000 0.408 203 H N 1.074 120.095 119.070 -0.081 0.000 2.321 203 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 203 H C 2.301 177.588 175.328 -0.068 0.000 1.087 203 H CA 2.558 58.567 56.048 -0.065 0.000 1.319 203 H CB -0.380 29.321 29.762 -0.102 0.000 1.379 203 H HN 0.353 nan 8.280 nan 0.000 0.501 204 Q N 1.243 120.948 119.800 -0.158 0.000 2.096 204 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 204 Q C 2.354 178.196 176.000 -0.264 0.000 0.982 204 Q CA 2.039 57.708 55.803 -0.223 0.000 0.850 204 Q CB -0.478 28.181 28.738 -0.131 0.000 0.901 204 Q HN 0.646 nan 8.270 nan 0.000 0.422 205 K N -1.891 118.323 120.400 -0.311 0.000 2.137 205 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 205 K C 1.082 177.263 176.600 -0.698 0.000 1.052 205 K CA 1.239 57.176 56.287 -0.584 0.000 0.961 205 K CB 0.335 32.284 32.500 -0.918 0.000 0.741 205 K HN 0.685 nan 8.250 nan 0.000 0.452 206 Y N -0.553 119.715 120.300 -0.054 0.000 2.563 206 Y HA 0.233 4.783 4.550 -0.000 0.000 0.250 206 Y C 0.876 176.757 175.900 -0.032 0.000 1.126 206 Y CA -0.197 57.885 58.100 -0.029 0.000 1.231 206 Y CB 1.263 39.726 38.460 0.004 0.000 1.288 206 Y HN 0.153 nan 8.280 nan 0.000 0.537 207 G N 1.522 110.321 108.800 -0.000 0.000 2.598 207 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 207 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 207 G C -0.429 174.616 174.900 0.241 0.000 1.302 207 G CA -0.691 44.413 45.100 0.007 0.000 0.903 207 G HN 0.180 nan 8.290 nan 0.000 0.575 208 K N 0.301 120.849 120.400 0.247 0.000 2.355 208 K HA 0.470 4.790 4.320 -0.000 0.000 0.270 208 K C 0.924 177.601 176.600 0.129 0.000 1.003 208 K CA 0.600 56.999 56.287 0.185 0.000 0.957 208 K CB 0.696 33.269 32.500 0.122 0.000 0.939 208 K HN 0.689 nan 8.250 nan 0.000 0.482 209 I N -0.911 119.727 120.570 0.112 0.000 3.133 209 I HA 0.364 4.534 4.170 -0.000 0.000 0.311 209 I C 0.236 176.401 176.117 0.080 0.000 1.072 209 I CA -0.876 60.486 61.300 0.103 0.000 1.015 209 I CB 1.784 39.868 38.000 0.140 0.000 1.233 209 I HN 0.580 nan 8.210 nan 0.000 0.473 210 N N 2.014 120.751 118.700 0.062 0.000 2.143 210 N HA 0.309 5.049 4.740 -0.000 0.000 0.229 210 N C -0.731 174.794 175.510 0.026 0.000 1.294 210 N CA -0.183 52.890 53.050 0.040 0.000 0.883 210 N CB 0.647 39.150 38.487 0.025 0.000 1.148 210 N HN 0.728 nan 8.380 nan 0.000 0.511 211 M N 0.974 120.596 119.600 0.037 0.000 2.378 211 M HA 0.439 4.919 4.480 -0.000 0.000 0.289 211 M C -2.020 174.292 176.300 0.021 0.000 1.136 211 M CA -0.833 54.474 55.300 0.011 0.000 0.917 211 M CB 3.113 35.711 32.600 -0.004 0.000 1.669 211 M HN -0.010 nan 8.290 nan 0.000 0.461 212 L N 3.547 124.759 121.223 -0.020 0.000 2.470 212 L HA 0.787 5.127 4.340 -0.000 0.000 0.268 212 L C -1.821 174.990 176.870 -0.097 0.000 0.964 212 L CA -0.504 54.298 54.840 -0.062 0.000 0.839 212 L CB 2.229 44.233 42.059 -0.092 0.000 1.276 212 L HN 0.517 nan 8.230 nan 0.000 0.403 213 V N 4.558 124.382 119.914 -0.150 0.000 2.487 213 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 213 V C -0.713 175.284 176.094 -0.162 0.000 1.028 213 V CA -0.600 61.616 62.300 -0.140 0.000 0.860 213 V CB 1.434 33.163 31.823 -0.156 0.000 0.991 213 V HN 0.774 nan 8.190 nan 0.000 0.427 214 H N 3.790 122.755 119.070 -0.175 0.000 2.597 214 H HA 0.418 4.974 4.556 -0.000 0.000 0.303 214 H C -0.373 174.881 175.328 -0.123 0.000 1.057 214 H CA 0.030 55.991 56.048 -0.146 0.000 1.261 214 H CB 1.612 31.312 29.762 -0.103 0.000 1.397 214 H HN 0.608 nan 8.280 nan 0.000 0.461 215 S N 6.960 122.534 115.700 -0.210 0.000 2.474 215 S HA 0.321 4.790 4.470 -0.000 0.000 0.224 215 S C -1.136 173.355 174.600 -0.182 0.000 1.209 215 S CA -0.701 57.424 58.200 -0.125 0.000 1.212 215 S CB -1.035 62.093 63.200 -0.120 0.000 1.137 215 S HN 0.619 nan 8.310 nan 0.000 0.446 216 L N -0.383 120.677 121.223 -0.272 0.000 2.415 216 L HA 1.125 5.465 4.340 -0.000 0.000 0.256 216 L C -0.836 175.930 176.870 -0.173 0.000 1.010 216 L CA -0.892 53.780 54.840 -0.280 0.000 0.826 216 L CB 1.443 43.261 42.059 -0.401 0.000 1.405 216 L HN 0.139 nan 8.230 nan 0.000 0.410 217 A N 1.336 124.050 122.820 -0.175 0.000 2.608 217 A HA 0.865 5.185 4.320 -0.000 0.000 0.292 217 A C -1.605 175.854 177.584 -0.207 0.000 1.066 217 A CA -0.486 51.476 52.037 -0.125 0.000 0.676 217 A CB 1.622 20.598 19.000 -0.039 0.000 1.277 217 A HN 0.961 nan 8.150 nan 0.000 0.413 218 N N -1.443 117.143 118.700 -0.190 0.000 2.935 218 N HA 0.648 5.388 4.740 -0.000 0.000 0.248 218 N C -1.391 174.029 175.510 -0.150 0.000 1.276 218 N CA 0.110 53.041 53.050 -0.198 0.000 0.906 218 N CB 2.072 40.382 38.487 -0.296 0.000 1.564 218 N HN 1.538 nan 8.380 nan 0.000 0.500 219 A N 1.604 124.350 122.820 -0.124 0.000 2.500 219 A HA 0.287 4.607 4.320 -0.000 0.000 0.288 219 A C 0.087 177.628 177.584 -0.072 0.000 1.045 219 A CA -0.555 51.416 52.037 -0.110 0.000 0.830 219 A CB 1.076 19.983 19.000 -0.156 0.000 1.337 219 A HN 0.744 nan 8.150 nan 0.000 0.400 220 K N 0.795 121.171 120.400 -0.041 0.000 2.152 220 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 220 K C 0.435 177.021 176.600 -0.023 0.000 1.048 220 K CA 1.836 58.115 56.287 -0.015 0.000 0.933 220 K CB 0.185 32.685 32.500 0.001 0.000 0.721 220 K HN 0.780 nan 8.250 nan 0.000 0.447 221 E N 0.433 120.611 120.200 -0.036 0.000 2.736 221 E HA 0.011 4.361 4.350 -0.000 0.000 0.208 221 E C 0.710 177.271 176.600 -0.064 0.000 0.996 221 E CA -0.156 56.223 56.400 -0.034 0.000 1.104 221 E CB 0.899 30.592 29.700 -0.011 0.000 1.111 221 E HN -0.023 nan 8.360 nan 0.000 0.455 222 V N 0.813 120.668 119.914 -0.099 0.000 2.568 222 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 222 V C 1.722 177.731 176.094 -0.142 0.000 1.072 222 V CA 1.998 64.201 62.300 -0.161 0.000 1.084 222 V CB -0.084 31.615 31.823 -0.208 0.000 0.676 222 V HN 0.384 nan 8.190 nan 0.000 0.469 223 Q N -0.481 119.265 119.800 -0.090 0.000 2.472 223 Q HA 0.024 4.364 4.340 -0.000 0.000 0.208 223 Q C 0.453 176.423 176.000 -0.049 0.000 0.958 223 Q CA 0.521 56.283 55.803 -0.068 0.000 0.932 223 Q CB 0.162 28.877 28.738 -0.039 0.000 1.007 223 Q HN 0.581 nan 8.270 nan 0.000 0.508 224 K N 1.018 121.391 120.400 -0.045 0.000 2.138 224 K HA 0.175 4.495 4.320 -0.000 0.000 0.263 224 K C -0.818 175.769 176.600 -0.022 0.000 0.965 224 K CA -0.816 55.456 56.287 -0.024 0.000 0.868 224 K CB 1.132 33.624 32.500 -0.013 0.000 1.083 224 K HN -0.110 nan 8.250 nan 0.000 0.443 225 D N 1.831 122.227 120.400 -0.007 0.000 2.449 225 D HA -0.094 4.546 4.640 -0.000 0.000 0.236 225 D C 1.160 177.468 176.300 0.014 0.000 1.149 225 D CA -0.003 54.000 54.000 0.005 0.000 0.878 225 D CB 0.691 41.497 40.800 0.010 0.000 1.198 225 D HN 0.312 nan 8.370 nan 0.000 0.446 226 L N 2.754 123.995 121.223 0.030 0.000 2.021 226 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 226 L C 2.107 178.993 176.870 0.027 0.000 1.074 226 L CA 1.619 56.489 54.840 0.050 0.000 0.760 226 L CB -0.448 41.653 42.059 0.071 0.000 0.889 226 L HN 0.529 nan 8.230 nan 0.000 0.433 227 L N -0.591 120.640 121.223 0.013 0.000 2.127 227 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 227 L C 1.457 178.322 176.870 -0.008 0.000 1.089 227 L CA 1.496 56.335 54.840 -0.003 0.000 0.757 227 L CB -0.372 41.687 42.059 -0.000 0.000 0.899 227 L HN 0.511 nan 8.230 nan 0.000 0.434 228 N N -0.923 117.777 118.700 -0.000 0.000 2.280 228 N HA 0.036 4.776 4.740 -0.000 0.000 0.192 228 N C 0.026 175.537 175.510 0.001 0.000 1.109 228 N CA 0.104 53.152 53.050 -0.003 0.000 0.855 228 N CB 0.421 38.907 38.487 -0.001 0.000 0.974 228 N HN 0.174 nan 8.380 nan 0.000 0.482 229 T N 1.166 115.726 114.554 0.010 0.000 2.884 229 T HA 0.135 4.485 4.350 -0.000 0.000 0.298 229 T C 0.901 175.611 174.700 0.017 0.000 0.998 229 T CA -0.300 61.817 62.100 0.028 0.000 1.124 229 T CB 1.124 70.038 68.868 0.076 0.000 0.931 229 T HN 0.162 nan 8.240 nan 0.000 0.531 230 S N 3.120 118.834 115.700 0.024 0.000 2.645 230 S HA 0.290 4.760 4.470 -0.000 0.000 0.266 230 S C 1.406 176.025 174.600 0.031 0.000 1.258 230 S CA -0.906 57.302 58.200 0.013 0.000 0.990 230 S CB 1.028 64.236 63.200 0.014 0.000 0.967 230 S HN 0.767 nan 8.310 nan 0.000 0.556 231 R N 1.071 121.575 120.500 0.008 0.000 2.083 231 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 231 R C 2.360 178.707 176.300 0.078 0.000 1.137 231 R CA 1.983 58.097 56.100 0.023 0.000 0.951 231 R CB -0.473 29.825 30.300 -0.003 0.000 0.851 231 R HN 0.868 nan 8.270 nan 0.000 0.434 232 K N -0.619 119.810 120.400 0.049 0.000 2.026 232 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 232 K C 1.970 178.603 176.600 0.054 0.000 1.048 232 K CA 1.779 58.093 56.287 0.045 0.000 0.929 232 K CB -0.444 32.072 32.500 0.026 0.000 0.713 232 K HN 0.321 nan 8.250 nan 0.000 0.439 233 G N 0.171 109.005 108.800 0.056 0.000 2.446 233 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 233 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 233 G C 1.430 176.374 174.900 0.074 0.000 1.168 233 G CA 1.047 46.175 45.100 0.047 0.000 0.771 233 G HN 0.493 nan 8.290 nan 0.000 0.551 234 Y N 1.072 121.357 120.300 -0.025 0.000 2.145 234 Y HA -0.041 4.509 4.550 -0.000 0.000 0.286 234 Y C 2.640 178.529 175.900 -0.019 0.000 1.145 234 Y CA 1.453 59.539 58.100 -0.024 0.000 1.148 234 Y CB -0.170 38.280 38.460 -0.016 0.000 0.981 234 Y HN 0.099 nan 8.280 nan 0.000 0.507 235 L N -0.070 121.254 121.223 0.167 0.000 2.131 235 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 235 L C 2.096 178.954 176.870 -0.020 0.000 1.092 235 L CA 1.723 56.598 54.840 0.058 0.000 0.759 235 L CB -0.636 41.473 42.059 0.082 0.000 0.903 235 L HN 0.277 nan 8.230 nan 0.000 0.435 236 D N 0.188 120.579 120.400 -0.016 0.000 2.117 236 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 236 D C 2.189 178.443 176.300 -0.077 0.000 0.987 236 D CA 1.372 55.349 54.000 -0.039 0.000 0.829 236 D CB 0.159 40.944 40.800 -0.024 0.000 0.961 236 D HN 0.245 nan 8.370 nan 0.000 0.460 237 A N 0.234 122.987 122.820 -0.112 0.000 1.902 237 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 237 A C 2.213 179.706 177.584 -0.151 0.000 1.181 237 A CA 0.881 52.827 52.037 -0.152 0.000 0.623 237 A CB -0.664 18.215 19.000 -0.202 0.000 0.818 237 A HN 0.341 nan 8.150 nan 0.000 0.443 238 L N -0.471 120.640 121.223 -0.188 0.000 2.056 238 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 238 L C 2.824 179.681 176.870 -0.021 0.000 1.078 238 L CA 2.077 56.838 54.840 -0.132 0.000 0.749 238 L CB -1.360 40.600 42.059 -0.166 0.000 0.901 238 L HN 0.525 nan 8.230 nan 0.000 0.433 239 S N -0.245 115.442 115.700 -0.021 0.000 2.348 239 S HA -0.168 4.302 4.470 -0.000 0.000 0.221 239 S C 1.931 176.558 174.600 0.045 0.000 1.033 239 S CA 1.245 59.462 58.200 0.029 0.000 1.010 239 S CB 0.126 63.312 63.200 -0.023 0.000 0.891 239 S HN 0.335 nan 8.310 nan 0.000 0.442 240 K N 0.664 121.045 120.400 -0.031 0.000 2.167 240 K HA 0.191 4.511 4.320 -0.000 0.000 0.203 240 K C 2.235 178.819 176.600 -0.027 0.000 1.052 240 K CA 0.989 57.234 56.287 -0.070 0.000 0.956 240 K CB -0.466 31.943 32.500 -0.152 0.000 0.735 240 K HN 0.323 nan 8.250 nan 0.000 0.451 241 S N 0.416 116.106 115.700 -0.016 0.000 2.470 241 S HA 0.079 4.549 4.470 -0.000 0.000 0.222 241 S C 1.770 176.406 174.600 0.060 0.000 1.024 241 S CA 0.384 58.602 58.200 0.030 0.000 0.931 241 S CB 0.389 63.577 63.200 -0.020 0.000 0.791 241 S HN 0.179 nan 8.310 nan 0.000 0.513 242 S N -0.207 115.509 115.700 0.026 0.000 2.979 242 S HA 0.204 4.674 4.470 -0.000 0.000 0.243 242 S C 1.400 175.998 174.600 -0.003 0.000 1.036 242 S CA -0.266 57.925 58.200 -0.015 0.000 0.846 242 S CB -0.645 62.548 63.200 -0.010 0.000 0.806 242 S HN 0.459 nan 8.310 nan 0.000 0.568 243 Y N 4.002 124.296 120.300 -0.010 0.000 2.207 243 Y HA -0.222 4.328 4.550 -0.000 0.000 0.287 243 Y C 2.593 178.526 175.900 0.056 0.000 1.156 243 Y CA 1.585 59.694 58.100 0.016 0.000 1.182 243 Y CB -0.579 37.891 38.460 0.017 0.000 0.979 243 Y HN 0.390 nan 8.280 nan 0.000 0.521 244 S N 0.157 115.897 115.700 0.067 0.000 2.387 244 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 244 S C 2.099 176.745 174.600 0.077 0.000 1.035 244 S CA 1.530 59.799 58.200 0.114 0.000 1.014 244 S CB -1.129 62.196 63.200 0.209 0.000 0.836 244 S HN 0.609 nan 8.310 nan 0.000 0.466 245 L N 0.961 122.146 121.223 -0.063 0.000 2.017 245 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 245 L C 2.473 179.232 176.870 -0.185 0.000 1.073 245 L CA 1.744 56.451 54.840 -0.222 0.000 0.745 245 L CB -0.489 41.270 42.059 -0.500 0.000 0.894 245 L HN 0.360 nan 8.230 nan 0.000 0.432 246 I N -0.814 119.572 120.570 -0.306 0.000 2.163 246 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 246 I C 2.802 178.747 176.117 -0.287 0.000 1.085 246 I CA 1.536 62.641 61.300 -0.326 0.000 1.347 246 I CB -0.385 37.342 38.000 -0.454 0.000 1.044 246 I HN 0.250 nan 8.210 nan 0.000 0.408 247 S N 0.743 116.199 115.700 -0.407 0.000 2.368 247 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 247 S C 2.104 176.835 174.600 0.218 0.000 1.030 247 S CA 1.117 59.296 58.200 -0.034 0.000 0.999 247 S CB -0.283 62.975 63.200 0.096 0.000 0.844 247 S HN 0.325 nan 8.310 nan 0.000 0.459 248 L N 0.816 122.152 121.223 0.189 0.000 2.013 248 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 248 L C 2.634 179.638 176.870 0.224 0.000 1.073 248 L CA 1.788 56.788 54.840 0.265 0.000 0.753 248 L CB -0.799 41.348 42.059 0.147 0.000 0.890 248 L HN 0.508 nan 8.230 nan 0.000 0.432 249 C N -0.563 118.776 119.300 0.065 0.000 2.436 249 C HA -0.201 4.259 4.460 -0.000 0.000 0.277 249 C C 2.830 177.807 174.990 -0.021 0.000 1.241 249 C CA 0.925 59.948 59.018 0.008 0.000 1.721 249 C CB -0.771 26.937 27.740 -0.054 0.000 2.043 249 C HN 0.464 nan 8.230 nan 0.000 0.472 250 K N -0.459 119.902 120.400 -0.066 0.000 2.074 250 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 250 K C 1.750 178.176 176.600 -0.292 0.000 1.048 250 K CA 1.973 58.131 56.287 -0.215 0.000 0.926 250 K CB -0.298 32.022 32.500 -0.301 0.000 0.713 250 K HN 0.651 nan 8.250 nan 0.000 0.444 251 Y N -1.265 119.071 120.300 0.060 0.000 2.397 251 Y HA -0.007 4.543 4.550 -0.000 0.000 0.292 251 Y C 1.828 177.686 175.900 -0.071 0.000 1.115 251 Y CA 0.612 58.720 58.100 0.014 0.000 1.208 251 Y CB 0.048 38.541 38.460 0.055 0.000 1.046 251 Y HN -0.014 nan 8.280 nan 0.000 0.552 252 F N -0.948 119.021 119.950 0.032 0.000 2.512 252 F HA -0.117 4.410 4.527 -0.000 0.000 0.296 252 F C 2.253 177.982 175.800 -0.118 0.000 1.110 252 F CA 0.634 58.612 58.000 -0.036 0.000 1.446 252 F CB -0.287 38.705 39.000 -0.014 0.000 1.092 252 F HN -0.092 nan 8.300 nan 0.000 0.554 253 V N -1.807 118.070 119.914 -0.062 0.000 2.568 253 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 253 V C 1.760 177.707 176.094 -0.245 0.000 1.072 253 V CA 1.970 64.108 62.300 -0.270 0.000 1.084 253 V CB -0.818 30.597 31.823 -0.681 0.000 0.676 253 V HN 0.342 nan 8.190 nan 0.000 0.469 254 N N 1.562 120.144 118.700 -0.195 0.000 2.459 254 N HA 0.067 4.807 4.740 -0.000 0.000 0.181 254 N C 1.529 176.901 175.510 -0.229 0.000 1.046 254 N CA 1.904 54.853 53.050 -0.168 0.000 0.904 254 N CB 0.051 38.449 38.487 -0.149 0.000 0.964 254 N HN 0.865 nan 8.380 nan 0.000 0.444 255 I N -3.169 117.257 120.570 -0.239 0.000 3.927 255 I HA 0.341 4.511 4.170 -0.000 0.000 0.332 255 I C -0.057 176.016 176.117 -0.074 0.000 1.485 255 I CA -0.190 60.950 61.300 -0.266 0.000 1.131 255 I CB 0.110 37.912 38.000 -0.329 0.000 1.092 255 I HN -0.229 nan 8.210 nan 0.000 0.410 256 M N 1.141 120.716 119.600 -0.041 0.000 2.508 256 M HA 0.511 4.991 4.480 -0.000 0.000 0.327 256 M C -0.333 175.977 176.300 0.016 0.000 1.160 256 M CA -0.591 54.718 55.300 0.015 0.000 0.980 256 M CB 2.187 34.805 32.600 0.030 0.000 1.693 256 M HN -0.016 nan 8.290 nan 0.000 0.452 257 K N 1.528 121.947 120.400 0.033 0.000 2.168 257 K HA 0.391 4.711 4.320 -0.000 0.000 0.258 257 K C -2.458 174.165 176.600 0.039 0.000 1.010 257 K CA -1.504 54.805 56.287 0.036 0.000 0.929 257 K CB 0.004 32.525 32.500 0.036 0.000 0.998 257 K HN 0.244 nan 8.250 nan 0.000 0.479 258 P HA -0.043 nan 4.420 nan 0.000 0.268 258 P C -0.830 176.488 177.300 0.029 0.000 1.208 258 P CA 0.279 63.408 63.100 0.049 0.000 0.777 258 P CB 0.482 32.206 31.700 0.041 0.000 0.875 259 Q N -2.098 117.716 119.800 0.024 0.000 2.424 259 Q HA -0.157 4.182 4.340 -0.000 0.000 0.234 259 Q C -0.001 175.998 176.000 -0.002 0.000 0.748 259 Q CA 0.639 56.445 55.803 0.006 0.000 1.286 259 Q CB -2.224 26.514 28.738 0.001 0.000 1.494 259 Q HN 0.424 nan 8.270 nan 0.000 0.683 260 S N -0.282 115.422 115.700 0.006 0.000 2.596 260 S HA 0.455 4.925 4.470 -0.000 0.000 0.260 260 S C 0.067 174.657 174.600 -0.016 0.000 1.336 260 S CA -0.095 58.105 58.200 -0.001 0.000 0.993 260 S CB 1.641 64.849 63.200 0.012 0.000 0.923 260 S HN 0.303 nan 8.310 nan 0.000 0.567 261 S N 0.108 115.793 115.700 -0.025 0.000 2.541 261 S HA 0.711 5.181 4.470 -0.000 0.000 0.280 261 S C -1.310 173.265 174.600 -0.041 0.000 1.112 261 S CA -0.744 57.430 58.200 -0.043 0.000 0.925 261 S CB 0.389 63.548 63.200 -0.069 0.000 1.067 261 S HN 0.534 nan 8.310 nan 0.000 0.479 262 I N 4.758 125.299 120.570 -0.048 0.000 2.545 262 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 262 I C -0.637 175.444 176.117 -0.060 0.000 1.040 262 I CA -0.961 60.307 61.300 -0.053 0.000 1.068 262 I CB 1.927 39.896 38.000 -0.052 0.000 1.251 262 I HN 0.692 nan 8.210 nan 0.000 0.424 263 I N 2.205 122.738 120.570 -0.061 0.000 2.828 263 I HA 0.822 4.992 4.170 -0.000 0.000 0.302 263 I C -0.351 175.736 176.117 -0.051 0.000 1.101 263 I CA -0.319 60.944 61.300 -0.062 0.000 1.031 263 I CB 2.357 40.320 38.000 -0.061 0.000 1.231 263 I HN 0.613 nan 8.210 nan 0.000 0.427 264 S N 4.779 120.443 115.700 -0.060 0.000 2.740 264 S HA 0.804 5.274 4.470 -0.000 0.000 0.300 264 S C -0.910 173.666 174.600 -0.040 0.000 1.147 264 S CA -0.952 57.231 58.200 -0.027 0.000 0.871 264 S CB 1.784 64.909 63.200 -0.125 0.000 1.173 264 S HN 0.706 nan 8.310 nan 0.000 0.510 265 L N 0.869 122.094 121.223 0.003 0.000 2.346 265 L HA 0.744 5.084 4.340 -0.000 0.000 0.276 265 L C 0.127 176.998 176.870 0.001 0.000 1.006 265 L CA -0.386 54.431 54.840 -0.037 0.000 0.817 265 L CB 2.101 44.135 42.059 -0.042 0.000 1.272 265 L HN 0.895 nan 8.230 nan 0.000 0.421 266 T N 0.478 115.017 114.554 -0.024 0.000 2.831 266 T HA 0.618 4.967 4.350 -0.000 0.000 0.287 266 T C -1.923 172.841 174.700 0.106 0.000 1.070 266 T CA -0.314 61.805 62.100 0.031 0.000 1.010 266 T CB 1.613 70.463 68.868 -0.029 0.000 1.264 266 T HN 0.394 nan 8.240 nan 0.000 0.532 267 Y N 0.071 120.350 120.300 -0.036 0.000 2.534 267 Y HA 0.442 4.992 4.550 -0.000 0.000 0.345 267 Y C 0.652 176.544 175.900 -0.013 0.000 1.031 267 Y CA -1.015 57.051 58.100 -0.058 0.000 1.022 267 Y CB 1.542 39.908 38.460 -0.156 0.000 1.292 267 Y HN 0.902 nan 8.280 nan 0.000 0.459 268 H N 3.537 122.188 119.070 -0.698 0.000 2.518 268 H HA 0.002 4.558 4.556 -0.000 0.000 0.289 268 H C 1.706 176.760 175.328 -0.457 0.000 1.051 268 H CA 1.676 57.468 56.048 -0.428 0.000 1.280 268 H CB 0.065 29.667 29.762 -0.268 0.000 1.380 268 H HN 0.730 nan 8.280 nan 0.000 0.566 269 A N -0.214 122.149 122.820 -0.762 0.000 2.131 269 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 269 A C 2.560 180.059 177.584 -0.141 0.000 1.158 269 A CA 1.582 53.400 52.037 -0.365 0.000 0.665 269 A CB -0.825 18.029 19.000 -0.244 0.000 0.795 269 A HN 0.648 nan 8.150 nan 0.000 0.460 270 S N -1.124 114.512 115.700 -0.107 0.000 2.399 270 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 270 S C 1.734 176.288 174.600 -0.077 0.000 1.022 270 S CA 1.366 59.550 58.200 -0.027 0.000 0.983 270 S CB -0.187 63.017 63.200 0.006 0.000 0.803 270 S HN 0.591 nan 8.310 nan 0.000 0.480 271 Q N 0.336 120.020 119.800 -0.193 0.000 2.394 271 Q HA 0.392 4.732 4.340 -0.000 0.000 0.218 271 Q C -0.014 175.824 176.000 -0.270 0.000 0.907 271 Q CA 0.732 56.416 55.803 -0.199 0.000 0.919 271 Q CB 0.283 28.930 28.738 -0.152 0.000 1.051 271 Q HN 0.428 nan 8.270 nan 0.000 0.538 272 K N 0.517 120.657 120.400 -0.434 0.000 2.435 272 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 272 K C -0.680 175.812 176.600 -0.180 0.000 0.954 272 K CA -0.885 55.230 56.287 -0.287 0.000 0.820 272 K CB 2.786 35.093 32.500 -0.322 0.000 1.292 272 K HN -0.220 nan 8.250 nan 0.000 0.436 273 V N 1.952 121.824 119.914 -0.070 0.000 2.521 273 V HA 0.123 4.243 4.120 -0.000 0.000 0.286 273 V C 0.000 176.107 176.094 0.022 0.000 1.034 273 V CA -0.451 61.845 62.300 -0.007 0.000 1.045 273 V CB 0.955 32.790 31.823 0.019 0.000 0.974 273 V HN 0.358 nan 8.190 nan 0.000 0.480 274 V N 7.833 127.794 119.914 0.079 0.000 2.325 274 V HA 0.317 4.437 4.120 -0.000 0.000 0.280 274 V C -2.279 173.954 176.094 0.232 0.000 1.016 274 V CA -1.693 60.711 62.300 0.174 0.000 0.818 274 V CB 1.577 33.550 31.823 0.250 0.000 1.019 274 V HN 0.770 nan 8.190 nan 0.000 0.434 275 P HA 0.353 nan 4.420 nan 0.000 0.267 275 P C 1.030 178.473 177.300 0.239 0.000 1.205 275 P CA 1.155 64.350 63.100 0.158 0.000 0.765 275 P CB 0.923 32.680 31.700 0.095 0.000 0.828 276 G N 2.208 111.089 108.800 0.136 0.000 2.259 276 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.217 276 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.217 276 G C -0.111 174.668 174.900 -0.202 0.000 1.001 276 G CA -0.489 44.626 45.100 0.025 0.000 0.627 276 G HN 0.515 nan 8.290 nan 0.000 0.501 277 Y N 3.323 123.514 120.300 -0.182 0.000 2.632 277 Y HA 0.541 5.090 4.550 -0.000 0.000 0.336 277 Y C 1.068 176.915 175.900 -0.088 0.000 1.237 277 Y CA 0.144 58.127 58.100 -0.195 0.000 1.595 277 Y CB -0.103 38.388 38.460 0.052 0.000 1.508 277 Y HN 0.385 nan 8.280 nan 0.000 0.480 278 G N 0.660 109.325 108.800 -0.225 0.000 2.828 278 G HA2 0.449 4.409 3.960 -0.000 0.000 0.244 278 G HA3 0.449 4.409 3.960 -0.000 0.000 0.244 278 G C 0.714 175.512 174.900 -0.170 0.000 1.365 278 G CA -0.558 44.463 45.100 -0.131 0.000 1.041 278 G HN 0.963 nan 8.290 nan 0.000 0.560 279 G N -2.070 106.681 108.800 -0.081 0.000 2.166 279 G HA2 0.213 4.173 3.960 -0.000 0.000 0.260 279 G HA3 0.213 4.173 3.960 -0.000 0.000 0.260 279 G C 1.502 176.372 174.900 -0.050 0.000 0.986 279 G CA 1.279 46.341 45.100 -0.064 0.000 0.683 279 G HN 2.541 nan 8.290 nan 0.000 0.527 280 G N -1.619 107.168 108.800 -0.021 0.000 2.157 280 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 280 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 280 G C 1.232 176.028 174.900 -0.174 0.000 0.979 280 G CA 1.079 46.145 45.100 -0.058 0.000 0.650 280 G HN 0.642 nan 8.290 nan 0.000 0.529 281 M N 1.577 121.042 119.600 -0.226 0.000 2.159 281 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 281 M C 2.872 179.163 176.300 -0.014 0.000 1.063 281 M CA 2.363 57.485 55.300 -0.297 0.000 1.110 281 M CB -1.346 30.769 32.600 -0.809 0.000 1.374 281 M HN 0.764 nan 8.290 nan 0.000 0.411 282 S N -0.222 115.548 115.700 0.117 0.000 2.368 282 S HA -0.104 4.365 4.470 -0.000 0.000 0.225 282 S C 2.017 176.694 174.600 0.128 0.000 1.030 282 S CA 1.649 60.020 58.200 0.285 0.000 0.999 282 S CB -0.687 62.669 63.200 0.259 0.000 0.844 282 S HN 0.451 nan 8.310 nan 0.000 0.459 283 S N 2.962 118.693 115.700 0.053 0.000 2.356 283 S HA 0.095 4.565 4.470 -0.000 0.000 0.223 283 S C 2.371 176.942 174.600 -0.047 0.000 1.032 283 S CA 0.996 59.202 58.200 0.010 0.000 1.005 283 S CB -0.998 62.180 63.200 -0.037 0.000 0.867 283 S HN 0.795 nan 8.310 nan 0.000 0.449 284 A N 2.156 124.915 122.820 -0.100 0.000 1.908 284 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 284 A C 2.105 179.687 177.584 -0.003 0.000 1.181 284 A CA 1.371 53.360 52.037 -0.080 0.000 0.627 284 A CB -0.362 18.576 19.000 -0.103 0.000 0.818 284 A HN 0.214 nan 8.150 nan 0.000 0.445 285 K N -0.086 120.351 120.400 0.062 0.000 2.097 285 K HA 0.064 4.384 4.320 -0.000 0.000 0.205 285 K C 2.239 178.864 176.600 0.042 0.000 1.050 285 K CA 1.274 57.611 56.287 0.084 0.000 0.938 285 K CB -0.980 31.630 32.500 0.184 0.000 0.718 285 K HN 0.441 nan 8.250 nan 0.000 0.442 286 A N 1.445 124.290 122.820 0.042 0.000 1.908 286 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 286 A C 2.405 179.998 177.584 0.016 0.000 1.181 286 A CA 2.240 54.293 52.037 0.026 0.000 0.627 286 A CB -0.655 18.365 19.000 0.033 0.000 0.818 286 A HN 0.289 nan 8.150 nan 0.000 0.445 287 A N -0.536 122.290 122.820 0.010 0.000 1.877 287 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 287 A C 2.163 179.743 177.584 -0.008 0.000 1.186 287 A CA 1.659 53.700 52.037 0.006 0.000 0.620 287 A CB -0.687 18.313 19.000 -0.000 0.000 0.822 287 A HN 0.712 nan 8.150 nan 0.000 0.443 288 L N -0.010 121.199 121.223 -0.023 0.000 2.042 288 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 288 L C 2.243 179.084 176.870 -0.048 0.000 1.076 288 L CA 2.501 57.308 54.840 -0.055 0.000 0.749 288 L CB -0.448 41.572 42.059 -0.066 0.000 0.893 288 L HN 0.527 nan 8.230 nan 0.000 0.432 289 E N -1.396 118.788 120.200 -0.027 0.000 2.106 289 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 289 E C 2.258 178.851 176.600 -0.012 0.000 0.984 289 E CA 1.178 57.564 56.400 -0.023 0.000 0.806 289 E CB -0.123 29.571 29.700 -0.010 0.000 0.750 289 E HN 0.543 nan 8.360 nan 0.000 0.458 290 S N 0.748 116.447 115.700 -0.003 0.000 2.368 290 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 290 S C 1.454 176.058 174.600 0.006 0.000 1.029 290 S CA 1.352 59.555 58.200 0.004 0.000 0.988 290 S CB -0.157 63.051 63.200 0.012 0.000 0.838 290 S HN 0.144 nan 8.310 nan 0.000 0.462 291 D N 0.816 121.217 120.400 0.002 0.000 2.178 291 D HA -0.040 4.600 4.640 -0.000 0.000 0.201 291 D C 1.976 178.275 176.300 -0.003 0.000 0.980 291 D CA 1.257 55.261 54.000 0.006 0.000 0.842 291 D CB -0.852 39.940 40.800 -0.014 0.000 0.948 291 D HN 0.407 nan 8.370 nan 0.000 0.472 292 T N 0.710 115.250 114.554 -0.023 0.000 2.746 292 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 292 T C 1.997 176.696 174.700 -0.002 0.000 1.039 292 T CA 0.923 63.007 62.100 -0.027 0.000 1.142 292 T CB 0.049 68.891 68.868 -0.043 0.000 0.866 292 T HN 0.177 nan 8.240 nan 0.000 0.444 293 R N 0.281 120.782 120.500 0.003 0.000 2.062 293 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 293 R C 2.560 178.875 176.300 0.025 0.000 1.136 293 R CA 1.113 57.219 56.100 0.009 0.000 0.948 293 R CB -0.753 29.545 30.300 -0.002 0.000 0.845 293 R HN 0.236 nan 8.270 nan 0.000 0.430 294 V N 1.686 121.619 119.914 0.032 0.000 2.343 294 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 294 V C 2.332 178.496 176.094 0.116 0.000 1.051 294 V CA 1.633 63.967 62.300 0.056 0.000 1.036 294 V CB -0.461 31.420 31.823 0.096 0.000 0.654 294 V HN 0.282 nan 8.190 nan 0.000 0.451 295 L N 0.140 121.436 121.223 0.122 0.000 2.083 295 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 295 L C 2.735 179.658 176.870 0.089 0.000 1.083 295 L CA 1.431 56.351 54.840 0.132 0.000 0.752 295 L CB -0.798 41.294 42.059 0.055 0.000 0.899 295 L HN 0.362 nan 8.230 nan 0.000 0.433 296 A N -0.516 122.339 122.820 0.058 0.000 1.933 296 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 296 A C 2.180 179.799 177.584 0.058 0.000 1.175 296 A CA 1.706 53.770 52.037 0.045 0.000 0.628 296 A CB -0.826 18.194 19.000 0.033 0.000 0.814 296 A HN 0.490 nan 8.150 nan 0.000 0.444 297 Y N 0.513 120.761 120.300 -0.086 0.000 2.089 297 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 297 Y C 2.568 178.397 175.900 -0.119 0.000 1.139 297 Y CA 2.221 60.232 58.100 -0.148 0.000 1.123 297 Y CB -0.663 37.637 38.460 -0.266 0.000 0.980 297 Y HN 0.490 nan 8.280 nan 0.000 0.493 298 H N 0.138 119.115 119.070 -0.155 0.000 2.319 298 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 298 H C 2.417 177.709 175.328 -0.060 0.000 1.092 298 H CA 2.066 57.992 56.048 -0.203 0.000 1.302 298 H CB -0.623 29.134 29.762 -0.009 0.000 1.373 298 H HN 0.395 nan 8.280 nan 0.000 0.497 299 L N -0.223 121.082 121.223 0.137 0.000 2.156 299 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 299 L C 2.816 179.758 176.870 0.120 0.000 1.095 299 L CA 0.828 55.777 54.840 0.181 0.000 0.770 299 L CB -0.567 41.540 42.059 0.081 0.000 0.914 299 L HN 0.266 nan 8.230 nan 0.000 0.439 300 G N -0.200 108.613 108.800 0.022 0.000 2.404 300 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 300 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 300 G C 1.765 176.638 174.900 -0.045 0.000 1.174 300 G CA 0.144 45.242 45.100 -0.004 0.000 0.780 300 G HN 0.112 nan 8.290 nan 0.000 0.537 301 R N 0.676 121.096 120.500 -0.134 0.000 2.073 301 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 301 R C 2.155 178.354 176.300 -0.168 0.000 1.120 301 R CA 1.034 57.028 56.100 -0.177 0.000 0.967 301 R CB -0.612 29.487 30.300 -0.335 0.000 0.862 301 R HN 0.344 nan 8.270 nan 0.000 0.436 302 N N -0.429 118.160 118.700 -0.184 0.000 2.368 302 N HA -0.054 4.686 4.740 -0.000 0.000 0.176 302 N C 0.883 176.057 175.510 -0.560 0.000 1.021 302 N CA 0.993 53.803 53.050 -0.401 0.000 0.888 302 N CB 0.044 38.212 38.487 -0.532 0.000 0.995 302 N HN 0.314 nan 8.380 nan 0.000 0.437 303 Y N -0.436 119.835 120.300 -0.049 0.000 2.563 303 Y HA 0.300 4.850 4.550 -0.000 0.000 0.250 303 Y C 0.259 176.141 175.900 -0.031 0.000 1.126 303 Y CA -0.723 57.356 58.100 -0.036 0.000 1.231 303 Y CB -0.159 38.283 38.460 -0.029 0.000 1.288 303 Y HN -0.015 nan 8.280 nan 0.000 0.537 304 N N 1.325 120.076 118.700 0.084 0.000 2.740 304 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 304 N C -0.885 174.657 175.510 0.053 0.000 1.062 304 N CA 0.066 53.142 53.050 0.044 0.000 0.704 304 N CB -0.850 37.651 38.487 0.023 0.000 0.968 304 N HN 0.319 nan 8.380 nan 0.000 0.547 305 I N 1.069 121.682 120.570 0.072 0.000 2.493 305 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 305 I C 0.492 176.618 176.117 0.015 0.000 0.998 305 I CA -0.706 60.617 61.300 0.037 0.000 1.137 305 I CB 1.670 39.687 38.000 0.028 0.000 1.310 305 I HN 0.055 nan 8.210 nan 0.000 0.445 306 R N 5.605 126.100 120.500 -0.008 0.000 2.540 306 R HA 0.749 5.089 4.340 -0.000 0.000 0.287 306 R C -0.951 175.332 176.300 -0.028 0.000 0.980 306 R CA -0.825 55.263 56.100 -0.019 0.000 0.966 306 R CB 2.447 32.724 30.300 -0.038 0.000 1.106 306 R HN 0.535 nan 8.270 nan 0.000 0.480 307 I N 1.268 121.822 120.570 -0.026 0.000 2.656 307 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 307 I C -1.463 174.632 176.117 -0.037 0.000 1.144 307 I CA -0.574 60.704 61.300 -0.036 0.000 1.038 307 I CB 1.863 39.843 38.000 -0.033 0.000 1.244 307 I HN 0.665 nan 8.210 nan 0.000 0.420 308 N N 3.297 121.969 118.700 -0.048 0.000 2.774 308 N HA 0.456 5.196 4.740 -0.000 0.000 0.264 308 N C -1.550 173.924 175.510 -0.061 0.000 1.415 308 N CA -0.524 52.499 53.050 -0.046 0.000 0.815 308 N CB 2.392 40.856 38.487 -0.039 0.000 1.514 308 N HN 0.502 nan 8.380 nan 0.000 0.523 309 T N 0.235 114.750 114.554 -0.066 0.000 2.912 309 T HA 0.612 4.962 4.350 -0.000 0.000 0.299 309 T C -1.093 173.540 174.700 -0.112 0.000 1.052 309 T CA -0.508 61.539 62.100 -0.088 0.000 0.996 309 T CB 0.677 69.489 68.868 -0.093 0.000 1.070 309 T HN 0.284 nan 8.240 nan 0.000 0.465 310 I N 3.425 123.919 120.570 -0.127 0.000 2.321 310 I HA 0.316 4.485 4.170 -0.000 0.000 0.291 310 I C 0.501 176.486 176.117 -0.220 0.000 0.998 310 I CA -0.529 60.672 61.300 -0.166 0.000 1.227 310 I CB 1.745 39.651 38.000 -0.156 0.000 1.368 310 I HN 0.489 nan 8.210 nan 0.000 0.466 311 S N 6.000 121.494 115.700 -0.342 0.000 2.411 311 S HA 0.549 5.019 4.470 -0.000 0.000 0.304 311 S C 0.135 174.606 174.600 -0.215 0.000 1.098 311 S CA -0.639 57.331 58.200 -0.384 0.000 1.068 311 S CB -0.010 62.612 63.200 -0.964 0.000 1.032 311 S HN 0.646 nan 8.310 nan 0.000 0.511 312 A N 4.117 126.870 122.820 -0.112 0.000 2.302 312 A HA 0.757 5.077 4.320 -0.000 0.000 0.285 312 A C 0.900 178.573 177.584 0.148 0.000 1.105 312 A CA -0.251 51.728 52.037 -0.097 0.000 0.816 312 A CB 0.294 19.021 19.000 -0.454 0.000 1.067 312 A HN 0.853 nan 8.150 nan 0.000 0.489 313 G N 0.263 109.167 108.800 0.174 0.000 2.588 313 G HA2 0.534 4.494 3.960 -0.000 0.000 0.278 313 G HA3 0.534 4.494 3.960 -0.000 0.000 0.278 313 G C -2.455 172.600 174.900 0.258 0.000 1.307 313 G CA -1.158 44.090 45.100 0.247 0.000 1.016 313 G HN 0.622 nan 8.290 nan 0.000 0.503 314 P HA 0.330 nan 4.420 nan 0.000 0.276 314 P C -1.073 176.274 177.300 0.079 0.000 1.230 314 P CA -0.196 62.961 63.100 0.094 0.000 0.776 314 P CB 1.689 33.407 31.700 0.031 0.000 0.888 315 L N 2.242 123.470 121.223 0.008 0.000 2.436 315 L HA 0.421 4.761 4.340 -0.000 0.000 0.268 315 L C 0.126 176.929 176.870 -0.112 0.000 0.974 315 L CA -0.703 54.063 54.840 -0.123 0.000 0.826 315 L CB 2.148 43.927 42.059 -0.467 0.000 1.291 315 L HN 0.193 nan 8.230 nan 0.000 0.406 316 K N 3.161 123.509 120.400 -0.087 0.000 2.243 316 K HA 0.258 4.578 4.320 -0.000 0.000 0.232 316 K C -0.170 176.385 176.600 -0.074 0.000 1.237 316 K CA -0.019 56.237 56.287 -0.052 0.000 1.161 316 K CB -0.141 32.340 32.500 -0.031 0.000 1.505 316 K HN 0.772 nan 8.250 nan 0.000 0.271 317 S N 1.081 116.729 115.700 -0.087 0.000 2.681 317 S HA 0.269 4.739 4.470 -0.000 0.000 0.270 317 S C 1.135 175.713 174.600 -0.036 0.000 1.209 317 S CA -0.829 57.316 58.200 -0.091 0.000 0.988 317 S CB 1.490 64.621 63.200 -0.114 0.000 1.006 317 S HN 0.512 nan 8.310 nan 0.000 0.558 318 R N 0.240 120.724 120.500 -0.027 0.000 2.081 318 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 318 R C 2.547 178.856 176.300 0.015 0.000 1.131 318 R CA 1.412 57.514 56.100 0.003 0.000 0.960 318 R CB -1.135 29.176 30.300 0.018 0.000 0.856 318 R HN 0.821 nan 8.270 nan 0.000 0.436 319 A N 1.283 124.107 122.820 0.007 0.000 1.902 319 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 319 A C 2.392 179.989 177.584 0.022 0.000 1.181 319 A CA 1.620 53.663 52.037 0.009 0.000 0.623 319 A CB -0.533 18.462 19.000 -0.009 0.000 0.818 319 A HN 0.387 nan 8.150 nan 0.000 0.443 320 A N -0.974 121.867 122.820 0.036 0.000 1.908 320 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 320 A C 2.283 179.932 177.584 0.109 0.000 1.181 320 A CA 2.331 54.421 52.037 0.088 0.000 0.627 320 A CB -1.291 17.755 19.000 0.077 0.000 0.818 320 A HN 0.420 nan 8.150 nan 0.000 0.445 321 T N 0.102 114.697 114.554 0.069 0.000 2.833 321 T HA 0.038 4.388 4.350 -0.000 0.000 0.269 321 T C 2.003 176.740 174.700 0.063 0.000 1.054 321 T CA 1.297 63.438 62.100 0.068 0.000 1.135 321 T CB -0.299 68.594 68.868 0.042 0.000 0.869 321 T HN 0.582 nan 8.240 nan 0.000 0.466 322 A N 0.666 123.513 122.820 0.045 0.000 2.168 322 A HA 0.176 4.496 4.320 -0.000 0.000 0.215 322 A C 2.071 179.662 177.584 0.012 0.000 1.152 322 A CA 0.496 52.551 52.037 0.029 0.000 0.716 322 A CB -0.666 18.349 19.000 0.024 0.000 0.794 322 A HN 0.546 nan 8.150 nan 0.000 0.465 323 I N -1.066 119.512 120.570 0.013 0.000 2.676 323 I HA -0.088 4.082 4.170 -0.000 0.000 0.259 323 I C 0.184 176.305 176.117 0.006 0.000 1.194 323 I CA 0.469 61.741 61.300 -0.046 0.000 1.473 323 I CB -0.221 37.699 38.000 -0.134 0.000 1.096 323 I HN 0.367 nan 8.210 nan 0.000 0.443 368 F N 1.784 121.783 119.950 0.081 0.000 2.045 368 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 368 F C 1.905 177.796 175.800 0.152 0.000 1.114 368 F CA 2.335 60.404 58.000 0.115 0.000 1.207 368 F CB -0.313 38.744 39.000 0.095 0.000 0.964 368 F HN 0.628 nan 8.300 nan 0.000 0.486 369 I N 0.803 121.434 120.570 0.102 0.000 2.394 369 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 369 I C 2.000 178.087 176.117 -0.050 0.000 1.136 369 I CA 1.595 62.879 61.300 -0.027 0.000 1.425 369 I CB -0.833 37.230 38.000 0.105 0.000 1.079 369 I HN 0.200 nan 8.210 nan 0.000 0.425 370 D N -0.638 119.775 120.400 0.021 0.000 2.117 370 D HA -0.263 4.377 4.640 -0.000 0.000 0.197 370 D C 1.964 178.285 176.300 0.035 0.000 0.987 370 D CA 1.480 55.498 54.000 0.029 0.000 0.829 370 D CB -0.401 40.432 40.800 0.056 0.000 0.961 370 D HN 0.444 nan 8.370 nan 0.000 0.460 371 Y N 2.003 122.257 120.300 -0.077 0.000 2.145 371 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 371 Y C 2.383 178.246 175.900 -0.061 0.000 1.145 371 Y CA 1.653 59.720 58.100 -0.056 0.000 1.148 371 Y CB -0.405 38.009 38.460 -0.077 0.000 0.981 371 Y HN -0.066 nan 8.280 nan 0.000 0.507 372 A N 0.520 123.218 122.820 -0.203 0.000 1.883 372 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 372 A C 2.307 179.827 177.584 -0.107 0.000 1.186 372 A CA 2.228 54.124 52.037 -0.235 0.000 0.624 372 A CB -1.199 17.597 19.000 -0.340 0.000 0.822 372 A HN 0.593 nan 8.150 nan 0.000 0.444 373 I N -1.136 119.383 120.570 -0.085 0.000 2.252 373 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 373 I C 2.559 178.645 176.117 -0.052 0.000 1.102 373 I CA 1.669 62.945 61.300 -0.039 0.000 1.385 373 I CB -0.284 37.698 38.000 -0.030 0.000 1.064 373 I HN 0.473 nan 8.210 nan 0.000 0.414 374 E N 0.277 120.429 120.200 -0.079 0.000 2.051 374 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 374 E C 2.207 178.725 176.600 -0.136 0.000 0.991 374 E CA 1.333 57.674 56.400 -0.098 0.000 0.799 374 E CB -0.163 29.491 29.700 -0.076 0.000 0.748 374 E HN 0.439 nan 8.360 nan 0.000 0.449 375 Y N 0.540 120.660 120.300 -0.300 0.000 2.128 375 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 375 Y C 2.661 178.528 175.900 -0.055 0.000 1.154 375 Y CA 1.994 59.969 58.100 -0.210 0.000 1.149 375 Y CB -0.500 37.712 38.460 -0.413 0.000 0.976 375 Y HN 0.036 nan 8.280 nan 0.000 0.505 376 S N -0.195 115.572 115.700 0.111 0.000 2.356 376 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 376 S C 1.829 176.408 174.600 -0.035 0.000 1.032 376 S CA 1.792 60.044 58.200 0.087 0.000 1.005 376 S CB -0.384 62.874 63.200 0.097 0.000 0.867 376 S HN 0.669 nan 8.310 nan 0.000 0.449 377 E N 0.371 120.525 120.200 -0.078 0.000 2.204 377 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 377 E C 2.118 178.597 176.600 -0.202 0.000 0.989 377 E CA 0.759 57.093 56.400 -0.109 0.000 0.824 377 E CB -0.041 29.607 29.700 -0.087 0.000 0.756 377 E HN 0.471 nan 8.360 nan 0.000 0.477 378 K N -0.168 120.024 120.400 -0.346 0.000 2.137 378 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 378 K C 0.983 177.166 176.600 -0.695 0.000 1.052 378 K CA 0.945 56.865 56.287 -0.610 0.000 0.961 378 K CB 0.248 32.178 32.500 -0.949 0.000 0.741 378 K HN 0.162 nan 8.250 nan 0.000 0.452 379 Y N -0.380 119.735 120.300 -0.307 0.000 2.430 379 Y HA 0.358 4.907 4.550 -0.000 0.000 0.248 379 Y C 0.503 176.316 175.900 -0.145 0.000 1.108 379 Y CA -0.630 57.298 58.100 -0.286 0.000 1.264 379 Y CB 0.802 38.945 38.460 -0.528 0.000 1.172 379 Y HN -0.029 nan 8.280 nan 0.000 0.520 380 A N 1.459 124.289 122.820 0.015 0.000 2.445 380 A HA 0.144 4.464 4.320 -0.000 0.000 0.242 380 A C -1.493 176.096 177.584 0.008 0.000 1.075 380 A CA -1.037 51.017 52.037 0.030 0.000 0.777 380 A CB -0.048 18.968 19.000 0.027 0.000 1.013 380 A HN 0.086 nan 8.150 nan 0.000 0.493 381 P HA -0.108 nan 4.420 nan 0.000 0.216 381 P C -0.110 177.184 177.300 -0.009 0.000 1.153 381 P CA 1.207 64.307 63.100 -0.001 0.000 0.858 381 P CB -0.044 31.654 31.700 -0.004 0.000 0.789 382 L N -0.062 121.157 121.223 -0.008 0.000 2.262 382 L HA 0.299 4.639 4.340 -0.000 0.000 0.288 382 L C 0.568 177.428 176.870 -0.018 0.000 1.035 382 L CA -0.464 54.369 54.840 -0.011 0.000 0.820 382 L CB 0.974 43.031 42.059 -0.004 0.000 1.204 382 L HN -0.224 nan 8.230 nan 0.000 0.424 383 R N 4.827 125.308 120.500 -0.031 0.000 2.565 383 R HA 0.234 4.574 4.340 -0.000 0.000 0.286 383 R C -0.589 175.689 176.300 -0.037 0.000 1.256 383 R CA -0.253 55.818 56.100 -0.048 0.000 1.238 383 R CB 0.487 30.744 30.300 -0.072 0.000 1.153 383 R HN 0.626 nan 8.270 nan 0.000 0.553 384 Q N 0.349 120.134 119.800 -0.024 0.000 2.435 384 Q HA 0.305 4.645 4.340 -0.000 0.000 0.282 384 Q C -1.385 174.611 176.000 -0.006 0.000 1.020 384 Q CA -1.254 54.540 55.803 -0.014 0.000 0.820 384 Q CB 1.786 30.520 28.738 -0.006 0.000 1.436 384 Q HN 0.067 nan 8.270 nan 0.000 0.395 385 K N 1.668 122.066 120.400 -0.003 0.000 2.412 385 K HA 0.170 4.490 4.320 -0.000 0.000 0.284 385 K C -0.647 175.966 176.600 0.022 0.000 1.046 385 K CA -0.440 55.850 56.287 0.004 0.000 0.999 385 K CB 0.358 32.858 32.500 0.000 0.000 0.941 385 K HN 0.613 nan 8.250 nan 0.000 0.474 386 L N 6.770 128.014 121.223 0.036 0.000 2.418 386 L HA 0.208 4.548 4.340 -0.000 0.000 0.274 386 L C -1.083 175.831 176.870 0.073 0.000 1.135 386 L CA 0.434 55.315 54.840 0.068 0.000 0.870 386 L CB 0.148 42.266 42.059 0.098 0.000 1.154 386 L HN 0.589 nan 8.230 nan 0.000 0.462 387 L N 4.227 125.500 121.223 0.084 0.000 2.360 387 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 387 L C 1.543 178.500 176.870 0.144 0.000 1.057 387 L CA -0.219 54.669 54.840 0.080 0.000 0.803 387 L CB 1.624 43.722 42.059 0.065 0.000 1.207 387 L HN 0.821 nan 8.230 nan 0.000 0.445 388 S N -0.939 114.821 115.700 0.100 0.000 2.400 388 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 388 S C 1.652 176.383 174.600 0.219 0.000 1.025 388 S CA 1.583 59.894 58.200 0.184 0.000 0.993 388 S CB -0.777 62.454 63.200 0.052 0.000 0.808 388 S HN 0.887 nan 8.310 nan 0.000 0.478 389 T N -0.734 113.901 114.554 0.135 0.000 3.035 389 T HA -0.016 4.334 4.350 -0.000 0.000 0.268 389 T C 1.211 175.960 174.700 0.083 0.000 1.109 389 T CA 1.035 63.193 62.100 0.096 0.000 1.119 389 T CB -0.491 68.420 68.868 0.072 0.000 0.900 389 T HN 0.266 nan 8.240 nan 0.000 0.503 390 D N 1.327 121.785 120.400 0.097 0.000 2.144 390 D HA 0.011 4.651 4.640 -0.000 0.000 0.199 390 D C 1.828 178.164 176.300 0.059 0.000 0.984 390 D CA 0.688 54.731 54.000 0.072 0.000 0.834 390 D CB -0.211 40.636 40.800 0.079 0.000 0.955 390 D HN 0.359 nan 8.370 nan 0.000 0.465 391 I N 0.913 121.534 120.570 0.085 0.000 2.286 391 I HA -0.054 4.115 4.170 -0.000 0.000 0.245 391 I C 2.524 178.647 176.117 0.010 0.000 1.104 391 I CA 0.925 62.220 61.300 -0.008 0.000 1.397 391 I CB -0.772 37.120 38.000 -0.182 0.000 1.072 391 I HN -0.024 nan 8.210 nan 0.000 0.417 392 G N -0.045 108.791 108.800 0.059 0.000 2.440 392 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 392 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 392 G C 1.798 176.716 174.900 0.029 0.000 1.154 392 G CA 1.328 46.449 45.100 0.036 0.000 0.767 392 G HN 0.510 nan 8.290 nan 0.000 0.552 393 S N 0.147 115.869 115.700 0.036 0.000 2.402 393 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 393 S C 2.265 176.905 174.600 0.068 0.000 1.021 393 S CA 1.286 59.511 58.200 0.042 0.000 0.974 393 S CB -0.331 62.886 63.200 0.028 0.000 0.800 393 S HN 0.127 nan 8.310 nan 0.000 0.484 394 V N 2.614 122.562 119.914 0.056 0.000 2.358 394 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 394 V C 3.155 179.325 176.094 0.126 0.000 1.047 394 V CA 1.527 63.886 62.300 0.098 0.000 1.035 394 V CB -1.564 30.288 31.823 0.048 0.000 0.658 394 V HN 0.646 nan 8.190 nan 0.000 0.452 395 A N -0.384 122.464 122.820 0.047 0.000 1.908 395 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 395 A C 2.574 180.170 177.584 0.020 0.000 1.181 395 A CA 2.391 54.435 52.037 0.012 0.000 0.627 395 A CB -0.891 18.096 19.000 -0.021 0.000 0.818 395 A HN 0.482 nan 8.150 nan 0.000 0.445 396 S N -1.475 114.250 115.700 0.043 0.000 2.359 396 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 396 S C 1.778 176.421 174.600 0.073 0.000 1.035 396 S CA 1.758 59.984 58.200 0.042 0.000 1.018 396 S CB -0.547 62.682 63.200 0.048 0.000 0.876 396 S HN 0.650 nan 8.310 nan 0.000 0.448 397 F N 2.045 121.984 119.950 -0.018 0.000 2.102 397 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 397 F C 1.789 177.581 175.800 -0.014 0.000 1.105 397 F CA 1.552 59.544 58.000 -0.013 0.000 1.239 397 F CB -0.527 38.466 39.000 -0.012 0.000 0.991 397 F HN 0.198 nan 8.300 nan 0.000 0.474 398 L N -0.120 120.981 121.223 -0.204 0.000 2.201 398 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 398 L C 2.283 179.012 176.870 -0.235 0.000 1.105 398 L CA 0.878 55.535 54.840 -0.306 0.000 0.775 398 L CB -0.581 41.423 42.059 -0.092 0.000 0.913 398 L HN 0.255 nan 8.230 nan 0.000 0.440 399 L N -0.995 120.140 121.223 -0.147 0.000 2.418 399 L HA 0.011 4.351 4.340 -0.000 0.000 0.218 399 L C 1.591 178.395 176.870 -0.110 0.000 1.125 399 L CA -0.096 54.681 54.840 -0.104 0.000 0.835 399 L CB -0.205 41.817 42.059 -0.062 0.000 0.953 399 L HN 0.277 nan 8.230 nan 0.000 0.454 400 S N -0.907 114.707 115.700 -0.143 0.000 2.669 400 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 400 S C 1.171 175.679 174.600 -0.153 0.000 1.225 400 S CA -0.727 57.405 58.200 -0.113 0.000 0.991 400 S CB 1.042 64.204 63.200 -0.064 0.000 0.987 400 S HN 0.086 nan 8.310 nan 0.000 0.552 401 R N 0.448 120.893 120.500 -0.091 0.000 2.285 401 R HA -0.001 4.339 4.340 -0.000 0.000 0.213 401 R C 1.366 177.611 176.300 -0.091 0.000 1.068 401 R CA 0.528 56.581 56.100 -0.079 0.000 1.004 401 R CB -0.422 29.857 30.300 -0.036 0.000 0.873 401 R HN 0.689 nan 8.270 nan 0.000 0.467 402 E N 0.344 120.483 120.200 -0.101 0.000 2.265 402 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 402 E C 1.340 177.846 176.600 -0.158 0.000 0.996 402 E CA 1.279 57.657 56.400 -0.037 0.000 0.832 402 E CB -0.012 29.777 29.700 0.147 0.000 0.756 402 E HN 0.268 nan 8.360 nan 0.000 0.491 403 S N -0.428 114.998 115.700 -0.456 0.000 2.574 403 S HA 0.243 4.712 4.470 -0.000 0.000 0.242 403 S C 1.375 175.849 174.600 -0.210 0.000 0.982 403 S CA -0.454 57.453 58.200 -0.489 0.000 0.977 403 S CB 0.518 63.151 63.200 -0.946 0.000 0.814 403 S HN 0.032 nan 8.310 nan 0.000 0.464 404 R N 1.347 121.769 120.500 -0.130 0.000 2.227 404 R HA -0.263 4.077 4.340 -0.000 0.000 0.259 404 R C 1.798 178.073 176.300 -0.043 0.000 1.139 404 R CA 2.167 58.226 56.100 -0.067 0.000 0.969 404 R CB -0.611 29.668 30.300 -0.035 0.000 0.903 404 R HN 0.622 nan 8.270 nan 0.000 0.452 405 A N -0.441 122.364 122.820 -0.026 0.000 2.345 405 A HA 0.269 4.589 4.320 -0.000 0.000 0.225 405 A C 0.351 177.934 177.584 -0.001 0.000 1.243 405 A CA -0.267 51.767 52.037 -0.005 0.000 0.875 405 A CB 0.331 19.337 19.000 0.011 0.000 0.929 405 A HN 0.160 nan 8.150 nan 0.000 0.502 406 I N 0.231 120.790 120.570 -0.019 0.000 2.339 406 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 406 I C -0.019 176.085 176.117 -0.022 0.000 0.994 406 I CA -0.177 61.119 61.300 -0.008 0.000 1.191 406 I CB 1.826 39.827 38.000 0.002 0.000 1.343 406 I HN 0.047 nan 8.210 nan 0.000 0.458 407 T N 3.201 117.751 114.554 -0.006 0.000 2.889 407 T HA 0.543 4.893 4.350 -0.000 0.000 0.315 407 T C 0.403 175.105 174.700 0.003 0.000 1.291 407 T CA 0.372 62.468 62.100 -0.007 0.000 1.028 407 T CB 1.586 70.451 68.868 -0.004 0.000 1.235 407 T HN 0.960 nan 8.240 nan 0.000 0.491 408 G N 2.223 111.022 108.800 -0.001 0.000 2.162 408 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.260 408 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.260 408 G C -0.056 174.845 174.900 0.001 0.000 0.976 408 G CA 0.309 45.411 45.100 0.004 0.000 0.655 408 G HN 0.728 nan 8.290 nan 0.000 0.533 409 Q N 0.353 120.153 119.800 0.000 0.000 2.214 409 Q HA 0.599 4.939 4.340 -0.000 0.000 0.251 409 Q C -0.096 175.899 176.000 -0.008 0.000 0.936 409 Q CA -0.085 55.723 55.803 0.009 0.000 0.894 409 Q CB 1.410 30.162 28.738 0.023 0.000 1.252 409 Q HN 0.180 nan 8.270 nan 0.000 0.448 410 T N 2.798 117.352 114.554 -0.001 0.000 2.753 410 T HA 0.449 4.799 4.350 -0.000 0.000 0.297 410 T C 0.099 174.779 174.700 -0.033 0.000 0.981 410 T CA -0.427 61.640 62.100 -0.055 0.000 0.956 410 T CB 0.250 69.085 68.868 -0.055 0.000 0.936 410 T HN 0.240 nan 8.240 nan 0.000 0.463 411 I N 4.084 124.608 120.570 -0.076 0.000 2.339 411 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 411 I C -0.306 175.760 176.117 -0.086 0.000 0.994 411 I CA -0.940 60.358 61.300 -0.004 0.000 1.191 411 I CB 0.749 38.763 38.000 0.024 0.000 1.343 411 I HN 0.619 nan 8.210 nan 0.000 0.458 412 Y N 5.124 125.407 120.300 -0.027 0.000 2.359 412 Y HA 0.281 4.831 4.550 -0.000 0.000 0.334 412 Y C 0.517 176.395 175.900 -0.038 0.000 1.058 412 Y CA -0.202 57.870 58.100 -0.045 0.000 1.244 412 Y CB 1.193 39.607 38.460 -0.077 0.000 1.187 412 Y HN 0.234 nan 8.280 nan 0.000 0.510 413 V N 4.181 124.128 119.914 0.055 0.000 2.383 413 V HA 0.208 4.328 4.120 -0.000 0.000 0.264 413 V C -0.717 175.409 176.094 0.053 0.000 1.001 413 V CA -0.607 61.712 62.300 0.031 0.000 0.828 413 V CB 0.656 32.463 31.823 -0.027 0.000 1.069 413 V HN 0.905 nan 8.190 nan 0.000 0.451 414 D N 1.397 121.849 120.400 0.086 0.000 2.783 414 D HA 0.071 4.711 4.640 -0.000 0.000 0.306 414 D C 0.447 176.794 176.300 0.078 0.000 1.633 414 D CA -0.457 53.606 54.000 0.105 0.000 0.796 414 D CB -0.324 40.566 40.800 0.150 0.000 1.230 414 D HN 0.226 nan 8.370 nan 0.000 0.441 415 N N 0.773 119.505 118.700 0.054 0.000 2.753 415 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 415 N C 1.254 176.776 175.510 0.020 0.000 1.097 415 N CA 1.734 54.804 53.050 0.033 0.000 0.786 415 N CB -1.482 37.025 38.487 0.033 0.000 1.137 415 N HN 0.846 nan 8.380 nan 0.000 0.566 416 G N -0.882 107.927 108.800 0.015 0.000 2.159 416 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.256 416 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.256 416 G C 0.873 175.756 174.900 -0.029 0.000 0.977 416 G CA 0.615 45.704 45.100 -0.019 0.000 0.652 416 G HN 0.468 nan 8.290 nan 0.000 0.531 417 L N 1.955 123.181 121.223 0.005 0.000 2.079 417 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 417 L C 2.521 179.368 176.870 -0.038 0.000 1.081 417 L CA 3.111 57.971 54.840 0.033 0.000 0.752 417 L CB -0.744 41.377 42.059 0.102 0.000 0.896 417 L HN 0.678 nan 8.230 nan 0.000 0.433 418 N N 0.314 118.904 118.700 -0.182 0.000 2.348 418 N HA -0.251 4.489 4.740 -0.000 0.000 0.185 418 N C 1.792 177.122 175.510 -0.299 0.000 1.019 418 N CA 1.908 54.687 53.050 -0.452 0.000 0.880 418 N CB -0.946 36.959 38.487 -0.968 0.000 0.965 418 N HN 0.701 nan 8.380 nan 0.000 0.437 419 I N -3.624 116.832 120.570 -0.191 0.000 3.251 419 I HA 0.133 4.303 4.170 -0.000 0.000 0.277 419 I C 0.146 176.246 176.117 -0.028 0.000 1.268 419 I CA -0.025 61.203 61.300 -0.121 0.000 1.449 419 I CB -0.141 37.800 38.000 -0.097 0.000 1.083 419 I HN -0.008 nan 8.210 nan 0.000 0.464 420 M N 0.633 120.242 119.600 0.016 0.000 2.235 420 M HA 0.192 4.672 4.480 -0.000 0.000 0.351 420 M C 0.375 176.780 176.300 0.175 0.000 1.178 420 M CA 0.012 55.362 55.300 0.082 0.000 1.143 420 M CB 1.214 33.862 32.600 0.080 0.000 1.530 420 M HN 0.216 nan 8.290 nan 0.000 0.461 421 F N 2.083 122.029 119.950 -0.007 0.000 2.389 421 F HA 0.327 4.854 4.527 -0.000 0.000 0.275 421 F C 0.013 175.808 175.800 -0.009 0.000 1.009 421 F CA -0.088 57.909 58.000 -0.004 0.000 1.187 421 F CB 0.661 39.655 39.000 -0.010 0.000 1.139 421 F HN 0.308 nan 8.300 nan 0.000 0.613 422 L N 2.714 123.861 121.223 -0.127 0.000 2.295 422 L HA 0.376 4.716 4.340 -0.000 0.000 0.285 422 L C -2.027 174.738 176.870 -0.174 0.000 1.035 422 L CA -2.245 52.425 54.840 -0.285 0.000 0.806 422 L CB 0.868 42.720 42.059 -0.344 0.000 1.214 422 L HN 0.131 nan 8.230 nan 0.000 0.426 423 P HA 0.117 nan 4.420 nan 0.000 0.271 423 P C -1.176 176.005 177.300 -0.198 0.000 1.244 423 P CA -0.358 62.464 63.100 -0.462 0.000 0.793 423 P CB 0.596 31.740 31.700 -0.927 0.000 0.984 424 D N 0.000 120.389 120.400 -0.019 0.000 6.856 424 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 424 D CA 0.000 54.047 54.000 0.079 0.000 0.868 424 D CB 0.000 40.871 40.800 0.119 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683