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 3lt2_1_A 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 0.000 175.511 175.510 0.002 0.000 1.280 96 N CA 0.000 53.050 53.050 0.000 0.000 0.885 96 N CB 0.000 38.489 38.487 0.003 0.000 1.341 97 E N -0.548 119.653 120.200 0.000 0.000 4.092 97 E HA -0.104 4.246 4.350 -0.000 0.000 0.347 97 E C -0.683 175.920 176.600 0.006 0.000 0.725 97 E CA 0.583 56.986 56.400 0.005 0.000 1.392 97 E CB -2.378 nan 29.700 nan 0.000 1.719 97 E HN 0.910 nan 8.360 nan 0.000 0.383 98 D N -0.450 119.949 120.400 -0.001 0.000 2.225 98 D HA 0.691 5.331 4.640 -0.000 0.000 0.248 98 D C 0.457 176.753 176.300 -0.007 0.000 1.096 98 D CA -0.084 53.916 54.000 -0.001 0.000 0.863 98 D CB 1.051 41.847 40.800 -0.006 0.000 1.156 98 D HN 0.608 nan 8.370 nan 0.000 0.450 99 I N 1.350 121.924 120.570 0.007 0.000 2.533 99 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 99 I C -0.595 175.544 176.117 0.035 0.000 1.056 99 I CA -0.874 60.429 61.300 0.005 0.000 1.057 99 I CB 2.297 40.305 38.000 0.013 0.000 1.240 99 I HN 0.247 nan 8.210 nan 0.000 0.423 100 C N 6.807 126.126 119.300 0.032 0.000 2.369 100 C HA 0.537 4.997 4.460 -0.000 0.000 0.322 100 C C -0.568 174.495 174.990 0.121 0.000 1.258 100 C CA -0.696 58.355 59.018 0.055 0.000 1.487 100 C CB 0.489 28.232 27.740 0.006 0.000 2.165 100 C HN 0.735 nan 8.230 nan 0.000 0.483 101 F N 7.132 127.063 119.950 -0.032 0.000 2.411 101 F HA 0.678 5.205 4.527 0.000 0.000 0.355 101 F C -0.245 175.480 175.800 -0.125 0.000 1.117 101 F CA -0.559 57.407 58.000 -0.058 0.000 1.139 101 F CB 0.528 39.497 39.000 -0.052 0.000 1.120 101 F HN 0.497 nan 8.300 nan 0.000 0.493 102 I N 6.939 127.157 120.570 -0.587 0.000 2.328 102 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 102 I C -0.266 175.243 176.117 -1.013 0.000 1.012 102 I CA -0.697 60.231 61.300 -0.619 0.000 1.195 102 I CB 1.374 39.205 38.000 -0.282 0.000 1.350 102 I HN 0.690 nan 8.210 nan 0.000 0.464 103 A N 4.942 127.124 122.820 -1.062 0.000 2.252 103 A HA 0.709 5.029 4.320 -0.000 0.000 0.309 103 A C 0.692 177.942 177.584 -0.557 0.000 1.285 103 A CA -0.065 51.354 52.037 -1.031 0.000 0.900 103 A CB 0.339 18.654 19.000 -1.141 0.000 1.157 103 A HN 1.087 nan 8.150 nan 0.000 0.536 104 G N 2.092 110.665 108.800 -0.379 0.000 2.610 104 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.136 104 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.136 104 G C -0.550 174.198 174.900 -0.252 0.000 1.070 104 G CA -0.382 44.568 45.100 -0.250 0.000 0.812 104 G HN 0.710 nan 8.290 nan 0.000 0.495 105 I N 0.834 121.218 120.570 -0.310 0.000 2.389 105 I HA 0.554 4.724 4.170 -0.000 0.000 0.288 105 I C 1.242 177.164 176.117 -0.325 0.000 0.999 105 I CA -0.109 60.963 61.300 -0.381 0.000 1.129 105 I CB 1.804 39.363 38.000 -0.735 0.000 1.288 105 I HN 0.199 nan 8.210 nan 0.000 0.444 106 G N 4.303 113.020 108.800 -0.137 0.000 2.781 106 G HA2 0.207 4.167 3.960 -0.000 0.000 0.208 106 G HA3 0.207 4.167 3.960 -0.000 0.000 0.208 106 G C -0.144 174.920 174.900 0.274 0.000 1.099 106 G CA 0.301 45.424 45.100 0.038 0.000 0.776 106 G HN 0.686 nan 8.290 nan 0.000 0.532 107 D N -2.091 118.389 120.400 0.135 0.000 3.024 107 D HA 0.100 4.740 4.640 -0.000 0.000 0.354 107 D C 0.470 176.535 176.300 -0.392 0.000 1.431 107 D CA 0.419 54.376 54.000 -0.073 0.000 0.842 107 D CB -0.052 40.720 40.800 -0.046 0.000 1.437 107 D HN 0.012 nan 8.370 nan 0.000 0.507 108 T N -3.141 110.978 114.554 -0.726 0.000 3.105 108 T HA 0.201 4.551 4.350 -0.000 0.000 0.253 108 T C 0.145 174.569 174.700 -0.460 0.000 1.047 108 T CA -0.141 61.334 62.100 -1.042 0.000 0.944 108 T CB -0.548 67.222 68.868 -1.830 0.000 1.016 108 T HN 0.333 nan 8.240 nan 0.000 0.544 109 N N 1.334 119.880 118.700 -0.257 0.000 2.280 109 N HA 0.210 4.950 4.740 -0.000 0.000 0.192 109 N C 0.913 176.335 175.510 -0.146 0.000 1.109 109 N CA 0.068 53.023 53.050 -0.159 0.000 0.855 109 N CB 0.743 39.156 38.487 -0.123 0.000 0.974 109 N HN 0.610 nan 8.380 nan 0.000 0.482 110 G N -0.786 107.945 108.800 -0.116 0.000 2.613 110 G HA2 0.290 4.250 3.960 -0.000 0.000 0.303 110 G HA3 0.290 4.250 3.960 -0.000 0.000 0.303 110 G C 0.051 174.896 174.900 -0.091 0.000 1.312 110 G CA -0.356 44.658 45.100 -0.143 0.000 1.036 110 G HN -0.041 nan 8.290 nan 0.000 0.513 111 Y N 0.502 120.803 120.300 0.002 0.000 2.373 111 Y HA 0.023 4.573 4.550 -0.000 0.000 0.293 111 Y C 2.842 178.727 175.900 -0.024 0.000 1.129 111 Y CA 1.047 59.148 58.100 0.001 0.000 1.226 111 Y CB -0.495 37.959 38.460 -0.010 0.000 1.000 111 Y HN 0.522 nan 8.280 nan 0.000 0.549 112 G N -0.367 108.477 108.800 0.074 0.000 2.446 112 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 112 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 112 G C 1.692 176.556 174.900 -0.060 0.000 1.168 112 G CA 0.701 45.764 45.100 -0.063 0.000 0.771 112 G HN 0.541 nan 8.290 nan 0.000 0.551 113 W N 1.784 122.971 121.300 -0.189 0.000 2.355 113 W HA -0.092 4.568 4.660 0.000 0.000 0.309 113 W C 2.423 178.920 176.519 -0.036 0.000 1.206 113 W CA 1.533 58.790 57.345 -0.146 0.000 1.284 113 W CB -0.438 28.936 29.460 -0.143 0.000 1.145 113 W HN 0.249 nan 8.180 nan 0.000 0.502 114 G N 0.953 109.854 108.800 0.168 0.000 2.440 114 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 114 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 114 G C 1.525 176.435 174.900 0.017 0.000 1.154 114 G CA 1.314 46.481 45.100 0.113 0.000 0.767 114 G HN 0.290 nan 8.290 nan 0.000 0.552 115 I N 1.356 121.930 120.570 0.008 0.000 2.179 115 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 115 I C 3.321 179.387 176.117 -0.085 0.000 1.088 115 I CA 0.956 62.236 61.300 -0.034 0.000 1.357 115 I CB -0.292 37.685 38.000 -0.039 0.000 1.051 115 I HN 0.237 nan 8.210 nan 0.000 0.409 116 A N 0.919 123.652 122.820 -0.145 0.000 1.892 116 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 116 A C 2.334 179.786 177.584 -0.220 0.000 1.188 116 A CA 1.913 53.851 52.037 -0.165 0.000 0.631 116 A CB -0.556 18.329 19.000 -0.192 0.000 0.822 116 A HN 0.338 nan 8.150 nan 0.000 0.447 117 K N -0.727 119.492 120.400 -0.302 0.000 2.009 117 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 117 K C 2.047 178.590 176.600 -0.095 0.000 1.049 117 K CA 1.480 57.638 56.287 -0.215 0.000 0.929 117 K CB -0.200 32.206 32.500 -0.157 0.000 0.714 117 K HN 0.449 nan 8.250 nan 0.000 0.440 118 E N 1.031 121.195 120.200 -0.060 0.000 2.072 118 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 118 E C 2.204 178.789 176.600 -0.025 0.000 0.985 118 E CA 0.826 57.212 56.400 -0.023 0.000 0.801 118 E CB -0.231 29.468 29.700 -0.001 0.000 0.750 118 E HN 0.287 nan 8.360 nan 0.000 0.452 119 L N 0.889 122.089 121.223 -0.038 0.000 2.042 119 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 119 L C 2.575 179.422 176.870 -0.039 0.000 1.076 119 L CA 1.063 55.883 54.840 -0.034 0.000 0.749 119 L CB -0.431 41.604 42.059 -0.041 0.000 0.893 119 L HN 0.045 nan 8.230 nan 0.000 0.432 120 S N -0.335 115.329 115.700 -0.059 0.000 2.374 120 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 120 S C 1.877 176.457 174.600 -0.033 0.000 1.037 120 S CA 1.375 59.541 58.200 -0.057 0.000 1.024 120 S CB -0.173 62.980 63.200 -0.078 0.000 0.861 120 S HN 0.361 nan 8.310 nan 0.000 0.456 121 K N 0.302 120.687 120.400 -0.024 0.000 2.218 121 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 121 K C 1.712 178.309 176.600 -0.004 0.000 1.046 121 K CA 1.065 57.347 56.287 -0.008 0.000 0.933 121 K CB -0.100 32.400 32.500 -0.000 0.000 0.728 121 K HN 0.082 nan 8.250 nan 0.000 0.454 122 R N 0.630 121.126 120.500 -0.007 0.000 2.334 122 R HA 0.117 4.457 4.340 -0.000 0.000 0.220 122 R C -0.218 176.076 176.300 -0.009 0.000 0.917 122 R CA 0.043 56.141 56.100 -0.003 0.000 1.073 122 R CB -0.061 30.240 30.300 0.002 0.000 1.056 122 R HN 0.193 nan 8.270 nan 0.000 0.506 123 N N -0.728 117.963 118.700 -0.016 0.000 2.776 123 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 123 N C -1.009 174.485 175.510 -0.027 0.000 1.111 123 N CA 0.762 53.800 53.050 -0.020 0.000 0.711 123 N CB -1.651 36.829 38.487 -0.012 0.000 1.065 123 N HN -0.003 nan 8.380 nan 0.000 0.556 124 V N 0.931 120.826 119.914 -0.032 0.000 2.530 124 V HA 0.108 4.227 4.120 -0.000 0.000 0.282 124 V C 1.070 177.131 176.094 -0.056 0.000 1.048 124 V CA -0.325 61.954 62.300 -0.035 0.000 0.997 124 V CB 1.324 33.130 31.823 -0.030 0.000 0.987 124 V HN 0.040 nan 8.190 nan 0.000 0.477 125 K N 5.033 125.395 120.400 -0.063 0.000 2.379 125 K HA 0.341 4.661 4.320 -0.000 0.000 0.284 125 K C -0.569 175.964 176.600 -0.111 0.000 1.044 125 K CA -0.187 56.040 56.287 -0.101 0.000 0.974 125 K CB 0.448 32.879 32.500 -0.114 0.000 0.962 125 K HN 0.423 nan 8.250 nan 0.000 0.474 126 I N 5.222 125.698 120.570 -0.158 0.000 2.359 126 I HA 0.328 4.498 4.170 -0.000 0.000 0.294 126 I C 0.188 176.166 176.117 -0.231 0.000 0.987 126 I CA -0.558 60.646 61.300 -0.160 0.000 1.225 126 I CB 0.975 38.861 38.000 -0.189 0.000 1.366 126 I HN 0.494 nan 8.210 nan 0.000 0.466 127 I N 5.989 126.529 120.570 -0.050 0.000 2.436 127 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 127 I C -0.508 175.780 176.117 0.286 0.000 1.010 127 I CA -0.486 60.843 61.300 0.049 0.000 1.098 127 I CB 1.652 39.785 38.000 0.222 0.000 1.266 127 I HN 0.299 nan 8.210 nan 0.000 0.434 128 F N 3.289 123.266 119.950 0.045 0.000 2.404 128 F HA 0.471 4.998 4.527 -0.000 0.000 0.345 128 F C 1.039 176.862 175.800 0.039 0.000 1.110 128 F CA -0.885 57.070 58.000 -0.075 0.000 1.130 128 F CB 1.829 40.763 39.000 -0.110 0.000 1.129 128 F HN 0.484 nan 8.300 nan 0.000 0.500 129 G N 5.246 114.019 108.800 -0.046 0.000 2.377 129 G HA2 0.609 4.569 3.960 -0.000 0.000 0.316 129 G HA3 0.609 4.569 3.960 -0.000 0.000 0.316 129 G C -0.953 173.985 174.900 0.063 0.000 1.115 129 G CA -0.429 44.702 45.100 0.052 0.000 0.952 129 G HN 0.574 nan 8.290 nan 0.000 0.441 130 I N 1.860 122.574 120.570 0.240 0.000 2.433 130 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 130 I C -0.500 175.806 176.117 0.315 0.000 1.001 130 I CA -1.012 60.389 61.300 0.169 0.000 1.119 130 I CB 2.248 40.304 38.000 0.093 0.000 1.289 130 I HN 0.506 nan 8.210 nan 0.000 0.438 131 W N 9.734 131.078 121.300 0.072 0.000 2.322 131 W HA 0.208 4.868 4.660 -0.000 0.000 0.328 131 W C -1.950 174.549 176.519 -0.032 0.000 1.395 131 W CA -1.686 55.685 57.345 0.043 0.000 1.267 131 W CB 0.425 29.901 29.460 0.027 0.000 1.259 131 W HN 0.371 nan 8.180 nan 0.000 0.560 132 P HA -0.253 nan 4.420 nan 0.000 0.217 132 P C -1.163 175.733 177.300 -0.673 0.000 1.158 132 P CA 3.003 65.686 63.100 -0.694 0.000 0.887 132 P CB -0.872 29.959 31.700 -1.450 0.000 0.792 133 P HA -0.137 nan 4.420 nan 0.000 0.218 133 P C 1.192 178.297 177.300 -0.325 0.000 1.146 133 P CA 1.426 64.124 63.100 -0.670 0.000 0.820 133 P CB -0.415 30.652 31.700 -1.054 0.000 0.778 134 V N -6.213 113.582 119.914 -0.198 0.000 3.380 134 V HA 0.200 4.320 4.120 -0.000 0.000 0.307 134 V C 1.735 177.900 176.094 0.117 0.000 1.434 134 V CA -0.313 62.001 62.300 0.024 0.000 1.075 134 V CB -1.359 30.545 31.823 0.135 0.000 0.954 134 V HN -0.021 nan 8.190 nan 0.000 0.444 135 Y N 2.210 122.491 120.300 -0.033 0.000 2.089 135 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 135 Y C 2.502 178.480 175.900 0.130 0.000 1.139 135 Y CA 2.525 60.651 58.100 0.043 0.000 1.123 135 Y CB -0.121 38.317 38.460 -0.036 0.000 0.980 135 Y HN 0.300 nan 8.280 nan 0.000 0.493 136 N N 0.815 119.563 118.700 0.081 0.000 2.120 136 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 136 N C 2.098 177.608 175.510 -0.001 0.000 1.024 136 N CA 1.594 54.654 53.050 0.016 0.000 0.852 136 N CB -0.538 38.001 38.487 0.088 0.000 1.003 136 N HN 0.530 nan 8.380 nan 0.000 0.424 137 I N 0.292 120.885 120.570 0.039 0.000 2.208 137 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 137 I C 2.032 178.198 176.117 0.081 0.000 1.097 137 I CA 1.247 62.575 61.300 0.047 0.000 1.363 137 I CB -0.340 37.695 38.000 0.057 0.000 1.051 137 I HN -0.048 nan 8.210 nan 0.000 0.413 138 F N 1.154 121.107 119.950 0.006 0.000 2.102 138 F HA -0.286 4.241 4.527 0.000 0.000 0.298 138 F C 2.404 178.260 175.800 0.093 0.000 1.105 138 F CA 1.853 59.918 58.000 0.108 0.000 1.239 138 F CB -0.254 38.792 39.000 0.077 0.000 0.991 138 F HN 0.046 nan 8.300 nan 0.000 0.474 139 M N 0.824 120.488 119.600 0.107 0.000 2.086 139 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 139 M C 2.217 178.533 176.300 0.028 0.000 1.067 139 M CA 1.673 56.995 55.300 0.036 0.000 1.116 139 M CB -0.893 31.592 32.600 -0.192 0.000 1.348 139 M HN 0.134 nan 8.290 nan 0.000 0.407 140 K N -0.495 119.886 120.400 -0.031 0.000 1.991 140 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 140 K C 1.872 178.375 176.600 -0.161 0.000 1.049 140 K CA 1.731 57.978 56.287 -0.067 0.000 0.932 140 K CB -0.189 32.278 32.500 -0.055 0.000 0.717 140 K HN 0.282 nan 8.250 nan 0.000 0.441 141 N N 0.085 118.637 118.700 -0.246 0.000 2.061 141 N HA -0.225 4.515 4.740 -0.000 0.000 0.193 141 N C 1.711 176.793 175.510 -0.712 0.000 1.030 141 N CA 1.485 54.220 53.050 -0.525 0.000 0.856 141 N CB -0.607 37.484 38.487 -0.659 0.000 1.023 141 N HN 0.305 nan 8.380 nan 0.000 0.424 142 Y N 2.058 121.954 120.300 -0.673 0.000 2.053 142 Y HA -0.314 4.236 4.550 0.000 0.000 0.277 142 Y C 2.629 178.399 175.900 -0.217 0.000 1.159 142 Y CA 3.217 61.091 58.100 -0.377 0.000 1.125 142 Y CB -0.819 37.618 38.460 -0.038 0.000 0.969 142 Y HN 0.127 nan 8.280 nan 0.000 0.492 143 K N 0.646 120.936 120.400 -0.183 0.000 2.074 143 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 143 K C 1.751 178.193 176.600 -0.263 0.000 1.048 143 K CA 2.182 58.342 56.287 -0.212 0.000 0.926 143 K CB -1.626 30.842 32.500 -0.054 0.000 0.713 143 K HN 0.791 nan 8.250 nan 0.000 0.444 144 N N -0.677 117.868 118.700 -0.258 0.000 2.521 144 N HA 0.151 4.891 4.740 -0.000 0.000 0.188 144 N C 0.917 176.264 175.510 -0.271 0.000 1.146 144 N CA 0.189 53.097 53.050 -0.237 0.000 0.893 144 N CB 0.156 38.514 38.487 -0.214 0.000 0.975 144 N HN 0.646 nan 8.380 nan 0.000 0.451 145 G N 1.869 110.461 108.800 -0.345 0.000 2.153 145 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.252 145 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.252 145 G C 0.802 175.531 174.900 -0.285 0.000 0.994 145 G CA 0.379 45.307 45.100 -0.287 0.000 0.698 145 G HN 0.368 nan 8.290 nan 0.000 0.521 146 K N -0.710 119.406 120.400 -0.473 0.000 2.362 146 K HA 0.090 4.410 4.320 -0.000 0.000 0.200 146 K C 1.126 177.552 176.600 -0.290 0.000 1.046 146 K CA 1.189 57.190 56.287 -0.476 0.000 0.952 146 K CB -0.176 31.897 32.500 -0.712 0.000 0.753 146 K HN 0.415 nan 8.250 nan 0.000 0.466 147 F N 0.190 120.073 119.950 -0.111 0.000 2.682 147 F HA 0.167 4.694 4.527 -0.000 0.000 0.308 147 F C 1.158 176.992 175.800 0.057 0.000 1.093 147 F CA -0.672 57.279 58.000 -0.082 0.000 1.244 147 F CB 0.130 39.081 39.000 -0.082 0.000 1.052 147 F HN -0.100 nan 8.300 nan 0.000 0.573 148 D N 0.799 121.288 120.400 0.148 0.000 2.116 148 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 148 D C 1.759 178.147 176.300 0.147 0.000 0.998 148 D CA 1.484 55.559 54.000 0.125 0.000 0.836 148 D CB -0.227 40.587 40.800 0.024 0.000 0.951 148 D HN 0.130 nan 8.370 nan 0.000 0.449 149 N N 0.835 119.602 118.700 0.112 0.000 2.166 149 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 149 N C 1.080 176.688 175.510 0.164 0.000 1.019 149 N CA 0.823 53.938 53.050 0.107 0.000 0.856 149 N CB -0.235 38.292 38.487 0.066 0.000 0.993 149 N HN 0.241 nan 8.380 nan 0.000 0.426 150 D N -0.101 120.426 120.400 0.212 0.000 2.348 150 D HA -0.020 4.620 4.640 -0.000 0.000 0.216 150 D C 1.313 177.943 176.300 0.550 0.000 0.970 150 D CA 0.494 54.685 54.000 0.319 0.000 0.889 150 D CB 0.027 40.906 40.800 0.131 0.000 0.912 150 D HN 0.388 nan 8.370 nan 0.000 0.524 151 M N 0.304 120.183 119.600 0.465 0.000 2.556 151 M HA 0.048 4.528 4.480 -0.000 0.000 0.245 151 M C 0.259 176.679 176.300 0.200 0.000 1.128 151 M CA 0.184 55.714 55.300 0.383 0.000 1.069 151 M CB 0.702 33.530 32.600 0.380 0.000 1.469 151 M HN -0.194 nan 8.290 nan 0.000 0.494 152 I N 1.249 121.923 120.570 0.174 0.000 2.533 152 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 152 I C 1.178 177.349 176.117 0.089 0.000 1.109 152 I CA 0.486 61.852 61.300 0.109 0.000 1.412 152 I CB 0.218 38.272 38.000 0.091 0.000 1.396 152 I HN 0.240 nan 8.210 nan 0.000 0.543 153 I N 4.145 124.750 120.570 0.059 0.000 2.512 153 I HA -0.018 4.152 4.170 -0.000 0.000 0.247 153 I C 0.582 176.722 176.117 0.038 0.000 1.094 153 I CA 0.885 62.209 61.300 0.040 0.000 1.427 153 I CB 0.119 38.130 38.000 0.020 0.000 1.149 153 I HN 0.711 nan 8.210 nan 0.000 0.438 154 D N -1.375 119.046 120.400 0.034 0.000 3.024 154 D HA 0.089 4.729 4.640 -0.000 0.000 0.354 154 D C 0.869 177.185 176.300 0.027 0.000 1.431 154 D CA 0.182 54.200 54.000 0.030 0.000 0.842 154 D CB 0.614 41.429 40.800 0.024 0.000 1.437 154 D HN -0.177 nan 8.370 nan 0.000 0.507 155 K N -0.172 120.242 120.400 0.022 0.000 2.049 155 K HA -0.250 4.070 4.320 -0.000 0.000 0.219 155 K C 2.099 178.711 176.600 0.019 0.000 1.056 155 K CA 4.223 60.522 56.287 0.019 0.000 0.946 155 K CB -2.363 30.147 32.500 0.015 0.000 0.723 155 K HN 0.726 nan 8.250 nan 0.000 0.453 156 D N 0.362 120.772 120.400 0.017 0.000 2.078 156 D HA 0.022 4.662 4.640 -0.000 0.000 0.193 156 D C 1.377 177.688 176.300 0.018 0.000 0.990 156 D CA 1.739 55.748 54.000 0.015 0.000 0.827 156 D CB 0.023 nan 40.800 nan 0.000 0.975 156 D HN 0.611 nan 8.370 nan 0.000 0.451 157 K N -1.019 119.393 120.400 0.020 0.000 2.512 157 K HA 0.404 4.724 4.320 -0.000 0.000 0.263 157 K C -1.234 175.384 176.600 0.030 0.000 0.966 157 K CA -0.768 55.532 56.287 0.021 0.000 0.851 157 K CB 2.394 34.903 32.500 0.013 0.000 1.395 157 K HN 0.202 nan 8.250 nan 0.000 0.440 158 K N 3.971 124.393 120.400 0.036 0.000 2.174 158 K HA 0.168 4.488 4.320 -0.000 0.000 0.275 158 K C -0.080 176.540 176.600 0.033 0.000 1.015 158 K CA -0.416 55.902 56.287 0.052 0.000 0.933 158 K CB 1.039 33.578 32.500 0.064 0.000 1.025 158 K HN 0.739 nan 8.250 nan 0.000 0.463 159 M N 3.092 122.710 119.600 0.031 0.000 2.255 159 M HA -0.112 4.368 4.480 -0.000 0.000 0.356 159 M C -0.205 176.081 176.300 -0.023 0.000 1.338 159 M CA 1.196 56.482 55.300 -0.023 0.000 0.962 159 M CB -0.134 32.428 32.600 -0.064 0.000 1.877 159 M HN 0.785 nan 8.290 nan 0.000 0.463 160 N N 7.061 125.723 118.700 -0.063 0.000 2.678 160 N HA 0.465 5.205 4.740 -0.000 0.000 0.231 160 N C -0.883 174.536 175.510 -0.152 0.000 1.038 160 N CA -0.497 52.509 53.050 -0.073 0.000 0.932 160 N CB -0.056 38.395 38.487 -0.060 0.000 1.176 160 N HN 0.722 nan 8.380 nan 0.000 0.511 161 I N 2.432 122.889 120.570 -0.187 0.000 2.347 161 I HA 0.087 4.257 4.170 -0.000 0.000 0.294 161 I C 1.616 177.574 176.117 -0.265 0.000 1.090 161 I CA -0.269 60.818 61.300 -0.354 0.000 1.314 161 I CB 1.238 38.950 38.000 -0.480 0.000 1.423 161 I HN 0.569 nan 8.210 nan 0.000 0.503 162 L N 4.378 125.428 121.223 -0.289 0.000 2.017 162 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 162 L C 0.443 177.177 176.870 -0.228 0.000 1.073 162 L CA 1.867 56.536 54.840 -0.285 0.000 0.745 162 L CB 0.153 41.951 42.059 -0.435 0.000 0.894 162 L HN 0.715 nan 8.230 nan 0.000 0.432 163 D N -1.981 118.287 120.400 -0.220 0.000 2.653 163 D HA 0.384 5.024 4.640 -0.000 0.000 0.258 163 D C -1.305 174.976 176.300 -0.031 0.000 1.252 163 D CA -0.405 53.565 54.000 -0.051 0.000 0.777 163 D CB 1.782 42.640 40.800 0.096 0.000 1.339 163 D HN -0.098 nan 8.370 nan 0.000 0.422 164 M N 1.954 121.619 119.600 0.109 0.000 2.213 164 M HA 0.481 4.961 4.480 -0.000 0.000 0.286 164 M C -1.150 175.374 176.300 0.372 0.000 1.008 164 M CA -0.481 54.958 55.300 0.230 0.000 0.937 164 M CB 2.280 35.003 32.600 0.206 0.000 1.600 164 M HN 0.124 nan 8.290 nan 0.000 0.450 165 L N 4.494 125.953 121.223 0.394 0.000 2.401 165 L HA 0.702 5.042 4.340 -0.000 0.000 0.266 165 L C -2.325 174.712 176.870 0.278 0.000 0.991 165 L CA -1.964 53.065 54.840 0.314 0.000 0.818 165 L CB 2.403 44.636 42.059 0.291 0.000 1.321 165 L HN 0.369 nan 8.230 nan 0.000 0.413 166 P HA 0.135 nan 4.420 nan 0.000 0.271 166 P C -1.239 176.256 177.300 0.324 0.000 1.216 166 P CA 0.088 63.179 63.100 -0.014 0.000 0.776 166 P CB 0.736 32.209 31.700 -0.378 0.000 0.881 167 F N 2.268 122.341 119.950 0.206 0.000 2.607 167 F HA 0.353 4.880 4.527 -0.000 0.000 0.322 167 F C -1.628 174.378 175.800 0.344 0.000 1.176 167 F CA -0.667 57.524 58.000 0.318 0.000 0.977 167 F CB 1.708 40.928 39.000 0.367 0.000 1.242 167 F HN 0.101 nan 8.300 nan 0.000 0.465 168 D N 4.573 124.892 120.400 -0.135 0.000 2.425 168 D HA 0.458 5.098 4.640 -0.000 0.000 0.240 168 D C 0.407 176.470 176.300 -0.395 0.000 1.080 168 D CA -0.016 53.989 54.000 0.008 0.000 0.836 168 D CB 2.239 43.304 40.800 0.442 0.000 1.125 168 D HN 0.715 nan 8.370 nan 0.000 0.525 169 A N 2.578 125.173 122.820 -0.375 0.000 2.209 169 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 169 A C 1.886 179.374 177.584 -0.159 0.000 1.158 169 A CA 0.684 52.575 52.037 -0.243 0.000 0.742 169 A CB 0.007 18.993 19.000 -0.023 0.000 0.790 169 A HN 0.489 nan 8.150 nan 0.000 0.472 170 S N -0.580 114.936 115.700 -0.306 0.000 2.423 170 S HA 0.084 4.554 4.470 -0.000 0.000 0.231 170 S C -0.146 174.120 174.600 -0.557 0.000 1.014 170 S CA 0.549 58.428 58.200 -0.534 0.000 0.965 170 S CB -0.243 62.388 63.200 -0.949 0.000 0.785 170 S HN 0.488 nan 8.310 nan 0.000 0.495 171 F N 1.529 121.522 119.950 0.073 0.000 2.477 171 F HA 0.434 4.961 4.527 -0.000 0.000 0.335 171 F C 0.655 176.477 175.800 0.036 0.000 1.130 171 F CA -1.763 56.275 58.000 0.063 0.000 0.948 171 F CB 1.095 40.139 39.000 0.073 0.000 1.154 171 F HN -0.152 nan 8.300 nan 0.000 0.439 172 D N 0.573 121.121 120.400 0.246 0.000 2.137 172 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 172 D C 1.020 177.294 176.300 -0.044 0.000 0.970 172 D CA 1.464 55.566 54.000 0.171 0.000 0.837 172 D CB 0.278 41.286 40.800 0.346 0.000 0.981 172 D HN 0.590 nan 8.370 nan 0.000 0.475 173 T N -4.034 110.528 114.554 0.013 0.000 2.841 173 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 173 T C 1.056 175.709 174.700 -0.077 0.000 1.166 173 T CA -0.244 61.807 62.100 -0.082 0.000 1.007 173 T CB 1.990 70.831 68.868 -0.045 0.000 1.253 173 T HN -0.111 nan 8.240 nan 0.000 0.511 174 A N 1.459 124.201 122.820 -0.130 0.000 1.903 174 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 174 A C 2.131 179.636 177.584 -0.132 0.000 1.191 174 A CA 2.141 54.078 52.037 -0.165 0.000 0.638 174 A CB -1.401 17.508 19.000 -0.151 0.000 0.823 174 A HN 0.845 nan 8.150 nan 0.000 0.451 175 N N 0.394 119.048 118.700 -0.076 0.000 2.348 175 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 175 N C 0.626 176.113 175.510 -0.038 0.000 1.019 175 N CA 1.395 54.416 53.050 -0.049 0.000 0.880 175 N CB -0.348 38.130 38.487 -0.015 0.000 0.965 175 N HN 0.498 nan 8.380 nan 0.000 0.437 176 D N 0.181 120.568 120.400 -0.022 0.000 2.349 176 D HA 0.087 4.727 4.640 -0.000 0.000 0.215 176 D C 0.580 176.860 176.300 -0.034 0.000 1.016 176 D CA 0.072 54.105 54.000 0.056 0.000 0.870 176 D CB 0.553 41.472 40.800 0.199 0.000 0.917 176 D HN 0.309 nan 8.370 nan 0.000 0.524 177 I N 3.033 123.424 120.570 -0.298 0.000 2.441 177 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 177 I C 0.869 176.834 176.117 -0.254 0.000 1.049 177 I CA -0.538 60.417 61.300 -0.575 0.000 1.381 177 I CB 0.715 38.313 38.000 -0.670 0.000 1.409 177 I HN -0.124 nan 8.210 nan 0.000 0.523 178 D N 4.706 124.999 120.400 -0.177 0.000 2.340 178 D HA 0.181 4.821 4.640 -0.000 0.000 0.251 178 D C 0.926 177.169 176.300 -0.095 0.000 1.080 178 D CA -0.186 53.767 54.000 -0.078 0.000 0.971 178 D CB 1.123 41.921 40.800 -0.005 0.000 1.137 178 D HN 0.624 nan 8.370 nan 0.000 0.475 179 E N 0.444 120.609 120.200 -0.059 0.000 2.070 179 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 179 E C 2.140 178.709 176.600 -0.052 0.000 1.004 179 E CA 2.735 59.105 56.400 -0.050 0.000 0.805 179 E CB -1.678 nan 29.700 nan 0.000 0.744 179 E HN 0.789 nan 8.360 nan 0.000 0.451 180 E N 0.370 120.543 120.200 -0.046 0.000 2.160 180 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 180 E C 2.325 178.872 176.600 -0.087 0.000 0.991 180 E CA 2.025 58.398 56.400 -0.046 0.000 0.810 180 E CB -1.266 28.418 29.700 -0.026 0.000 0.742 180 E HN 0.690 nan 8.360 nan 0.000 0.466 181 T N -0.160 114.306 114.554 -0.148 0.000 2.852 181 T HA 0.127 4.477 4.350 -0.000 0.000 0.256 181 T C 2.557 177.126 174.700 -0.219 0.000 1.038 181 T CA 1.988 63.895 62.100 -0.321 0.000 1.141 181 T CB -0.412 68.203 68.868 -0.422 0.000 0.869 181 T HN 0.639 nan 8.240 nan 0.000 0.439 182 K N 1.672 121.995 120.400 -0.128 0.000 2.089 182 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 182 K C 2.023 178.624 176.600 0.002 0.000 1.048 182 K CA 2.161 58.429 56.287 -0.033 0.000 0.926 182 K CB -2.143 30.327 32.500 -0.051 0.000 0.714 182 K HN 0.721 nan 8.250 nan 0.000 0.448 183 N N 1.117 119.806 118.700 -0.019 0.000 2.383 183 N HA 0.003 4.743 4.740 -0.000 0.000 0.192 183 N C 0.574 176.090 175.510 0.012 0.000 1.141 183 N CA 0.164 53.214 53.050 -0.001 0.000 0.851 183 N CB -0.292 38.189 38.487 -0.009 0.000 0.976 183 N HN 0.710 nan 8.380 nan 0.000 0.465 184 N N 0.341 119.053 118.700 0.019 0.000 2.499 184 N HA 0.170 4.910 4.740 -0.000 0.000 0.281 184 N C 1.597 177.157 175.510 0.082 0.000 1.098 184 N CA 0.573 53.651 53.050 0.046 0.000 0.979 184 N CB 1.166 39.678 38.487 0.042 0.000 1.121 184 N HN 0.385 nan 8.380 nan 0.000 0.466 185 K N 3.208 123.641 120.400 0.055 0.000 2.066 185 K HA -0.310 4.010 4.320 -0.000 0.000 0.221 185 K C 2.326 178.949 176.600 0.039 0.000 1.056 185 K CA 2.907 59.218 56.287 0.040 0.000 0.950 185 K CB -1.678 30.837 32.500 0.024 0.000 0.726 185 K HN 0.836 nan 8.250 nan 0.000 0.456 186 R N -0.717 119.804 120.500 0.036 0.000 2.153 186 R HA 0.108 4.448 4.340 -0.000 0.000 0.218 186 R C 2.405 178.628 176.300 -0.127 0.000 1.072 186 R CA 1.720 57.785 56.100 -0.058 0.000 0.990 186 R CB -0.996 29.213 30.300 -0.151 0.000 0.889 186 R HN 0.782 nan 8.270 nan 0.000 0.452 187 Y N 0.428 120.651 120.300 -0.129 0.000 2.347 187 Y HA 0.010 4.560 4.550 -0.000 0.000 0.294 187 Y C 3.184 179.062 175.900 -0.038 0.000 1.117 187 Y CA 1.138 59.138 58.100 -0.165 0.000 1.184 187 Y CB -0.657 37.701 38.460 -0.170 0.000 1.047 187 Y HN 0.498 nan 8.280 nan 0.000 0.546 188 N N 0.385 119.174 118.700 0.149 0.000 2.184 188 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 188 N C 1.435 176.994 175.510 0.081 0.000 1.011 188 N CA 1.880 54.991 53.050 0.103 0.000 0.867 188 N CB -0.654 37.872 38.487 0.065 0.000 0.993 188 N HN 0.125 nan 8.380 nan 0.000 0.433 189 M N -0.288 119.347 119.600 0.058 0.000 2.505 189 M HA 0.438 4.918 4.480 -0.000 0.000 0.230 189 M C -0.340 175.984 176.300 0.040 0.000 1.153 189 M CA 0.117 55.444 55.300 0.045 0.000 0.997 189 M CB -0.840 31.784 32.600 0.039 0.000 1.606 189 M HN 0.327 nan 8.290 nan 0.000 0.481 190 L N -0.169 121.090 121.223 0.060 0.000 2.277 190 L HA 0.574 4.914 4.340 -0.000 0.000 0.254 190 L C -0.141 176.870 176.870 0.235 0.000 1.044 190 L CA -0.791 54.094 54.840 0.074 0.000 0.842 190 L CB 1.981 43.996 42.059 -0.073 0.000 1.422 190 L HN 0.107 nan 8.230 nan 0.000 0.422 191 Q N -0.543 119.388 119.800 0.218 0.000 2.630 191 Q HA 0.377 4.717 4.340 -0.000 0.000 0.295 191 Q C -1.255 174.722 176.000 -0.038 0.000 0.944 191 Q CA -0.915 54.920 55.803 0.053 0.000 0.766 191 Q CB 1.641 30.374 28.738 -0.009 0.000 1.471 191 Q HN 0.594 nan 8.270 nan 0.000 0.416 192 N N 0.091 118.636 118.700 -0.257 0.000 2.725 192 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 192 N C -0.528 174.937 175.510 -0.077 0.000 1.031 192 N CA 1.581 54.520 53.050 -0.185 0.000 0.720 192 N CB -1.558 36.879 38.487 -0.082 0.000 0.930 192 N HN 0.744 nan 8.380 nan 0.000 0.543 193 Y N -2.386 117.929 120.300 0.025 0.000 2.481 193 Y HA 0.301 4.851 4.550 0.000 0.000 0.247 193 Y C 1.217 177.155 175.900 0.065 0.000 1.151 193 Y CA -0.191 57.951 58.100 0.070 0.000 1.238 193 Y CB -0.495 37.991 38.460 0.043 0.000 1.179 193 Y HN 0.081 nan 8.280 nan 0.000 0.524 194 T N -1.665 112.873 114.554 -0.026 0.000 2.828 194 T HA 0.240 4.590 4.350 -0.000 0.000 0.290 194 T C 1.315 176.021 174.700 0.010 0.000 1.019 194 T CA -0.331 61.787 62.100 0.030 0.000 1.031 194 T CB 0.927 69.765 68.868 -0.050 0.000 1.001 194 T HN 0.307 nan 8.240 nan 0.000 0.531 195 I N 0.310 120.877 120.570 -0.004 0.000 2.226 195 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 195 I C 2.847 178.977 176.117 0.022 0.000 1.100 195 I CA 1.807 63.220 61.300 0.189 0.000 1.374 195 I CB -0.481 37.681 38.000 0.270 0.000 1.057 195 I HN 0.876 nan 8.210 nan 0.000 0.413 196 E N 1.157 121.124 120.200 -0.387 0.000 2.106 196 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 196 E C 1.612 178.056 176.600 -0.261 0.000 0.984 196 E CA 1.311 57.388 56.400 -0.539 0.000 0.806 196 E CB 0.116 29.353 29.700 -0.771 0.000 0.750 196 E HN 0.405 nan 8.360 nan 0.000 0.458 197 D N 0.227 120.520 120.400 -0.178 0.000 2.117 197 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 197 D C 2.102 178.355 176.300 -0.078 0.000 0.987 197 D CA 1.064 54.988 54.000 -0.126 0.000 0.829 197 D CB -0.167 40.552 40.800 -0.134 0.000 0.961 197 D HN 0.130 nan 8.370 nan 0.000 0.460 198 V N 1.699 121.622 119.914 0.016 0.000 2.295 198 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 198 V C 2.619 178.607 176.094 -0.177 0.000 1.049 198 V CA 1.772 64.109 62.300 0.062 0.000 1.024 198 V CB -0.957 31.099 31.823 0.387 0.000 0.648 198 V HN 0.168 nan 8.190 nan 0.000 0.447 199 A N 0.751 123.310 122.820 -0.436 0.000 1.873 199 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 199 A C 2.099 179.428 177.584 -0.425 0.000 1.193 199 A CA 2.362 53.832 52.037 -0.945 0.000 0.629 199 A CB -0.827 17.493 19.000 -1.133 0.000 0.826 199 A HN 0.592 nan 8.150 nan 0.000 0.447 200 N N -0.354 118.189 118.700 -0.261 0.000 2.069 200 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 200 N C 1.588 177.053 175.510 -0.074 0.000 1.031 200 N CA 1.616 54.588 53.050 -0.129 0.000 0.852 200 N CB -0.614 37.809 38.487 -0.107 0.000 1.018 200 N HN 0.421 nan 8.380 nan 0.000 0.423 201 L N 1.171 122.339 121.223 -0.092 0.000 2.093 201 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 201 L C 1.965 178.789 176.870 -0.077 0.000 1.085 201 L CA 1.135 55.931 54.840 -0.074 0.000 0.755 201 L CB -0.369 41.664 42.059 -0.044 0.000 0.904 201 L HN 0.112 nan 8.230 nan 0.000 0.435 202 I N -1.376 119.160 120.570 -0.057 0.000 2.163 202 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 202 I C 2.537 178.672 176.117 0.030 0.000 1.081 202 I CA 1.427 62.749 61.300 0.036 0.000 1.353 202 I CB -0.729 37.278 38.000 0.010 0.000 1.054 202 I HN 0.417 nan 8.210 nan 0.000 0.407 203 H N 1.243 120.249 119.070 -0.106 0.000 2.390 203 H HA -0.266 4.290 4.556 -0.000 0.000 0.298 203 H C 2.223 177.488 175.328 -0.105 0.000 1.106 203 H CA 2.166 58.159 56.048 -0.092 0.000 1.297 203 H CB 0.136 29.825 29.762 -0.122 0.000 1.375 203 H HN 0.445 nan 8.280 nan 0.000 0.509 204 Q N 0.559 120.276 119.800 -0.138 0.000 2.230 204 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 204 Q C 1.810 177.640 176.000 -0.284 0.000 0.963 204 Q CA 1.019 56.703 55.803 -0.199 0.000 0.866 204 Q CB 0.244 28.911 28.738 -0.118 0.000 0.931 204 Q HN 0.388 nan 8.270 nan 0.000 0.452 205 K N -1.118 119.043 120.400 -0.399 0.000 2.202 205 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 205 K C 0.641 176.734 176.600 -0.844 0.000 1.051 205 K CA 0.925 56.763 56.287 -0.747 0.000 0.977 205 K CB 0.414 32.210 32.500 -1.174 0.000 0.792 205 K HN 0.268 nan 8.250 nan 0.000 0.469 206 Y N -0.807 119.448 120.300 -0.074 0.000 2.499 206 Y HA 0.251 4.801 4.550 0.000 0.000 0.253 206 Y C 0.859 176.715 175.900 -0.073 0.000 1.105 206 Y CA -0.261 57.806 58.100 -0.055 0.000 1.240 206 Y CB 1.534 39.981 38.460 -0.021 0.000 1.289 206 Y HN 0.163 nan 8.280 nan 0.000 0.534 207 G N 1.458 110.221 108.800 -0.062 0.000 2.527 207 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.227 207 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.227 207 G C -0.645 174.294 174.900 0.065 0.000 1.291 207 G CA -0.820 44.206 45.100 -0.122 0.000 0.904 207 G HN 0.118 nan 8.290 nan 0.000 0.577 208 K N 0.512 120.981 120.400 0.115 0.000 2.270 208 K HA 0.557 4.877 4.320 -0.000 0.000 0.276 208 K C 0.867 177.539 176.600 0.119 0.000 1.023 208 K CA 0.268 56.654 56.287 0.166 0.000 0.955 208 K CB 0.852 33.432 32.500 0.133 0.000 0.975 208 K HN 0.674 nan 8.250 nan 0.000 0.471 209 I N -0.476 120.168 120.570 0.124 0.000 3.100 209 I HA 0.409 4.579 4.170 -0.000 0.000 0.312 209 I C 0.187 176.356 176.117 0.087 0.000 1.063 209 I CA -0.807 60.560 61.300 0.111 0.000 1.031 209 I CB 1.764 39.855 38.000 0.151 0.000 1.243 209 I HN 0.590 nan 8.210 nan 0.000 0.483 210 N N 2.125 120.866 118.700 0.069 0.000 2.167 210 N HA 0.305 5.045 4.740 -0.000 0.000 0.234 210 N C -0.859 174.671 175.510 0.033 0.000 1.312 210 N CA -0.203 52.874 53.050 0.046 0.000 0.861 210 N CB 0.703 39.208 38.487 0.029 0.000 1.217 210 N HN 0.748 nan 8.380 nan 0.000 0.504 211 M N 1.210 120.837 119.600 0.046 0.000 2.277 211 M HA 0.379 4.859 4.480 -0.000 0.000 0.282 211 M C -2.109 174.212 176.300 0.035 0.000 1.074 211 M CA -0.717 54.596 55.300 0.022 0.000 0.954 211 M CB 2.993 35.596 32.600 0.004 0.000 1.672 211 M HN 0.015 nan 8.290 nan 0.000 0.471 212 L N 4.333 125.556 121.223 0.001 0.000 2.410 212 L HA 0.840 5.180 4.340 -0.000 0.000 0.270 212 L C -1.702 175.119 176.870 -0.082 0.000 0.983 212 L CA -0.569 54.252 54.840 -0.032 0.000 0.822 212 L CB 2.224 44.266 42.059 -0.030 0.000 1.285 212 L HN 0.497 nan 8.230 nan 0.000 0.409 213 V N 4.618 124.438 119.914 -0.157 0.000 2.443 213 V HA 0.349 4.469 4.120 -0.000 0.000 0.293 213 V C -0.739 175.231 176.094 -0.208 0.000 1.021 213 V CA -0.629 61.577 62.300 -0.158 0.000 0.848 213 V CB 1.331 33.056 31.823 -0.163 0.000 0.998 213 V HN 0.752 nan 8.190 nan 0.000 0.424 214 H N 3.777 122.727 119.070 -0.199 0.000 2.705 214 H HA 0.439 4.995 4.556 -0.000 0.000 0.291 214 H C -0.306 174.940 175.328 -0.138 0.000 1.085 214 H CA 0.176 56.120 56.048 -0.174 0.000 1.357 214 H CB 1.512 31.204 29.762 -0.115 0.000 1.419 214 H HN 0.619 nan 8.280 nan 0.000 0.462 215 S N 6.954 122.503 115.700 -0.252 0.000 2.300 215 S HA 0.352 4.822 4.470 -0.000 0.000 0.172 215 S C -1.475 173.015 174.600 -0.183 0.000 1.484 215 S CA -0.721 57.401 58.200 -0.129 0.000 1.265 215 S CB -1.063 62.068 63.200 -0.117 0.000 1.313 215 S HN 0.614 nan 8.310 nan 0.000 0.387 216 L N -0.107 120.981 121.223 -0.225 0.000 2.518 216 L HA 1.109 5.449 4.340 -0.000 0.000 0.257 216 L C -0.921 175.887 176.870 -0.103 0.000 0.980 216 L CA -0.835 53.871 54.840 -0.223 0.000 0.837 216 L CB 1.209 43.071 42.059 -0.329 0.000 1.410 216 L HN 0.215 nan 8.230 nan 0.000 0.410 217 A N 1.471 124.220 122.820 -0.119 0.000 2.612 217 A HA 0.895 5.215 4.320 -0.000 0.000 0.293 217 A C -1.599 175.875 177.584 -0.184 0.000 1.075 217 A CA -0.406 51.580 52.037 -0.085 0.000 0.680 217 A CB 1.717 20.705 19.000 -0.020 0.000 1.279 217 A HN 1.025 nan 8.150 nan 0.000 0.411 218 N N -1.378 117.215 118.700 -0.178 0.000 2.859 218 N HA 0.653 5.393 4.740 -0.000 0.000 0.250 218 N C -1.465 173.945 175.510 -0.166 0.000 1.341 218 N CA 0.062 52.983 53.050 -0.215 0.000 0.881 218 N CB 1.980 40.275 38.487 -0.319 0.000 1.516 218 N HN 1.585 nan 8.380 nan 0.000 0.503 219 A N 0.659 123.388 122.820 -0.152 0.000 2.512 219 A HA 0.521 4.841 4.320 -0.000 0.000 0.290 219 A C 0.166 177.692 177.584 -0.097 0.000 1.041 219 A CA -0.057 51.901 52.037 -0.131 0.000 0.911 219 A CB 0.507 19.404 19.000 -0.171 0.000 1.407 219 A HN 0.789 nan 8.150 nan 0.000 0.398 220 K N 1.083 121.447 120.400 -0.061 0.000 2.209 220 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 220 K C 0.836 177.416 176.600 -0.033 0.000 1.048 220 K CA 2.082 58.351 56.287 -0.030 0.000 0.940 220 K CB -0.304 32.193 32.500 -0.006 0.000 0.729 220 K HN 0.790 nan 8.250 nan 0.000 0.451 221 E N -0.136 120.038 120.200 -0.045 0.000 2.569 221 E HA 0.124 4.474 4.350 -0.000 0.000 0.205 221 E C 1.093 177.652 176.600 -0.069 0.000 1.006 221 E CA -0.164 56.212 56.400 -0.039 0.000 0.985 221 E CB 0.605 30.296 29.700 -0.015 0.000 1.060 221 E HN 0.194 nan 8.360 nan 0.000 0.460 222 V N 2.180 122.030 119.914 -0.107 0.000 2.660 222 V HA -0.274 3.846 4.120 -0.000 0.000 0.257 222 V C 2.160 178.167 176.094 -0.145 0.000 1.088 222 V CA 2.131 64.332 62.300 -0.165 0.000 1.106 222 V CB -0.060 31.637 31.823 -0.210 0.000 0.686 222 V HN 0.423 nan 8.190 nan 0.000 0.481 223 Q N -0.049 119.694 119.800 -0.095 0.000 2.451 223 Q HA 0.036 4.376 4.340 -0.000 0.000 0.206 223 Q C 0.679 176.646 176.000 -0.054 0.000 0.947 223 Q CA 0.530 56.288 55.803 -0.075 0.000 0.937 223 Q CB -0.179 28.530 28.738 -0.048 0.000 1.025 223 Q HN 0.559 nan 8.270 nan 0.000 0.511 224 K N 2.073 122.444 120.400 -0.048 0.000 2.123 224 K HA 0.212 4.532 4.320 -0.000 0.000 0.259 224 K C -0.728 175.856 176.600 -0.028 0.000 0.960 224 K CA -0.596 55.674 56.287 -0.028 0.000 0.872 224 K CB 0.948 33.438 32.500 -0.016 0.000 1.079 224 K HN 0.141 nan 8.250 nan 0.000 0.440 225 D N 1.051 121.442 120.400 -0.014 0.000 2.358 225 D HA -0.048 4.592 4.640 -0.000 0.000 0.244 225 D C 1.006 177.312 176.300 0.011 0.000 1.163 225 D CA -0.580 53.418 54.000 -0.003 0.000 0.945 225 D CB 0.546 41.348 40.800 0.004 0.000 1.152 225 D HN 0.223 nan 8.370 nan 0.000 0.451 226 L N 0.633 121.873 121.223 0.027 0.000 2.051 226 L HA -0.161 4.179 4.340 -0.000 0.000 0.214 226 L C 1.936 178.822 176.870 0.027 0.000 1.076 226 L CA 1.634 56.504 54.840 0.051 0.000 0.758 226 L CB -0.597 41.504 42.059 0.071 0.000 0.890 226 L HN 0.658 nan 8.230 nan 0.000 0.433 227 L N -0.780 120.451 121.223 0.012 0.000 2.275 227 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 227 L C 1.186 178.052 176.870 -0.008 0.000 1.119 227 L CA 1.071 55.909 54.840 -0.004 0.000 0.790 227 L CB -0.320 41.738 42.059 -0.002 0.000 0.919 227 L HN 0.470 nan 8.230 nan 0.000 0.443 228 N N -0.928 117.771 118.700 -0.001 0.000 2.230 228 N HA 0.049 4.789 4.740 -0.000 0.000 0.202 228 N C -0.006 175.506 175.510 0.002 0.000 1.119 228 N CA 0.107 53.156 53.050 -0.003 0.000 0.851 228 N CB 0.499 38.985 38.487 -0.003 0.000 0.990 228 N HN 0.090 nan 8.380 nan 0.000 0.497 229 T N 1.277 115.838 114.554 0.012 0.000 2.832 229 T HA 0.176 4.526 4.350 -0.000 0.000 0.296 229 T C 0.825 175.539 174.700 0.023 0.000 0.968 229 T CA -0.359 61.760 62.100 0.031 0.000 1.107 229 T CB 0.952 69.868 68.868 0.080 0.000 0.916 229 T HN 0.176 nan 8.240 nan 0.000 0.517 230 S N 3.356 119.073 115.700 0.027 0.000 2.614 230 S HA 0.271 4.741 4.470 -0.000 0.000 0.265 230 S C 1.426 176.051 174.600 0.042 0.000 1.303 230 S CA -0.926 57.285 58.200 0.019 0.000 1.000 230 S CB 1.008 64.218 63.200 0.016 0.000 0.935 230 S HN 0.769 nan 8.310 nan 0.000 0.551 231 R N 1.074 121.584 120.500 0.017 0.000 2.094 231 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 231 R C 2.674 179.022 176.300 0.080 0.000 1.137 231 R CA 2.273 58.395 56.100 0.036 0.000 0.943 231 R CB -1.218 29.086 30.300 0.006 0.000 0.850 231 R HN 0.836 nan 8.270 nan 0.000 0.433 232 K N -0.102 120.327 120.400 0.049 0.000 2.044 232 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 232 K C 2.209 178.840 176.600 0.051 0.000 1.049 232 K CA 1.903 58.215 56.287 0.043 0.000 0.927 232 K CB -1.877 30.638 32.500 0.026 0.000 0.713 232 K HN 0.605 nan 8.250 nan 0.000 0.443 233 G N -0.924 107.909 108.800 0.054 0.000 2.418 233 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 233 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 233 G C 1.718 176.658 174.900 0.068 0.000 1.158 233 G CA 1.223 46.350 45.100 0.046 0.000 0.771 233 G HN 0.676 nan 8.290 nan 0.000 0.545 234 Y N 0.944 121.229 120.300 -0.025 0.000 2.114 234 Y HA -0.014 4.536 4.550 -0.000 0.000 0.284 234 Y C 2.664 178.553 175.900 -0.019 0.000 1.143 234 Y CA 1.424 59.510 58.100 -0.024 0.000 1.135 234 Y CB -0.165 38.285 38.460 -0.017 0.000 0.980 234 Y HN 0.088 nan 8.280 nan 0.000 0.499 235 L N -0.048 121.261 121.223 0.143 0.000 2.083 235 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 235 L C 2.123 178.978 176.870 -0.026 0.000 1.083 235 L CA 1.737 56.609 54.840 0.053 0.000 0.752 235 L CB -0.663 41.447 42.059 0.086 0.000 0.899 235 L HN 0.290 nan 8.230 nan 0.000 0.433 236 D N 0.176 120.564 120.400 -0.020 0.000 2.104 236 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 236 D C 2.169 178.423 176.300 -0.078 0.000 0.994 236 D CA 1.495 55.470 54.000 -0.042 0.000 0.830 236 D CB 0.145 40.928 40.800 -0.029 0.000 0.959 236 D HN 0.255 nan 8.370 nan 0.000 0.452 237 A N 0.360 123.111 122.820 -0.114 0.000 1.865 237 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 237 A C 2.246 179.743 177.584 -0.144 0.000 1.191 237 A CA 1.105 53.051 52.037 -0.151 0.000 0.623 237 A CB -0.853 18.024 19.000 -0.205 0.000 0.826 237 A HN 0.360 nan 8.150 nan 0.000 0.444 238 L N -0.139 120.972 121.223 -0.187 0.000 2.083 238 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 238 L C 2.816 179.680 176.870 -0.011 0.000 1.083 238 L CA 2.202 56.969 54.840 -0.121 0.000 0.752 238 L CB -1.368 40.599 42.059 -0.153 0.000 0.899 238 L HN 0.546 nan 8.230 nan 0.000 0.433 239 S N -0.463 115.230 115.700 -0.011 0.000 2.355 239 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 239 S C 1.956 176.599 174.600 0.071 0.000 1.031 239 S CA 1.313 59.541 58.200 0.047 0.000 0.993 239 S CB 0.183 63.380 63.200 -0.007 0.000 0.859 239 S HN 0.371 nan 8.310 nan 0.000 0.453 240 K N 0.128 120.526 120.400 -0.003 0.000 2.284 240 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 240 K C 2.022 178.631 176.600 0.015 0.000 1.048 240 K CA 0.930 57.201 56.287 -0.026 0.000 0.987 240 K CB 0.144 32.578 32.500 -0.109 0.000 0.800 240 K HN 0.225 nan 8.250 nan 0.000 0.486 241 S N -0.504 115.203 115.700 0.011 0.000 2.483 241 S HA 0.096 4.566 4.470 -0.000 0.000 0.221 241 S C 1.461 176.091 174.600 0.050 0.000 1.030 241 S CA 0.245 58.474 58.200 0.049 0.000 0.925 241 S CB 0.528 63.724 63.200 -0.008 0.000 0.795 241 S HN 0.079 nan 8.310 nan 0.000 0.511 242 S N -0.130 115.585 115.700 0.024 0.000 3.039 242 S HA 0.209 4.679 4.470 -0.000 0.000 0.251 242 S C 1.385 175.991 174.600 0.010 0.000 1.064 242 S CA -0.265 57.926 58.200 -0.015 0.000 0.822 242 S CB -0.614 62.583 63.200 -0.005 0.000 0.802 242 S HN 0.450 nan 8.310 nan 0.000 0.519 243 Y N 3.977 124.272 120.300 -0.008 0.000 2.207 243 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 243 Y C 2.568 178.504 175.900 0.059 0.000 1.156 243 Y CA 1.540 59.652 58.100 0.019 0.000 1.182 243 Y CB -0.618 37.856 38.460 0.023 0.000 0.979 243 Y HN 0.381 nan 8.280 nan 0.000 0.521 244 S N 0.025 115.761 115.700 0.060 0.000 2.420 244 S HA -0.248 4.222 4.470 -0.000 0.000 0.237 244 S C 2.084 176.726 174.600 0.070 0.000 1.023 244 S CA 1.480 59.740 58.200 0.100 0.000 0.991 244 S CB -1.025 62.322 63.200 0.246 0.000 0.792 244 S HN 0.609 nan 8.310 nan 0.000 0.488 245 L N 0.862 122.026 121.223 -0.099 0.000 2.023 245 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 245 L C 2.472 179.243 176.870 -0.165 0.000 1.073 245 L CA 1.668 56.379 54.840 -0.215 0.000 0.745 245 L CB -0.517 41.272 42.059 -0.450 0.000 0.900 245 L HN 0.352 nan 8.230 nan 0.000 0.435 246 I N -0.610 119.799 120.570 -0.269 0.000 2.118 246 I HA -0.369 3.801 4.170 -0.000 0.000 0.241 246 I C 2.823 178.760 176.117 -0.300 0.000 1.070 246 I CA 1.641 62.766 61.300 -0.292 0.000 1.327 246 I CB -0.534 37.245 38.000 -0.369 0.000 1.034 246 I HN 0.272 nan 8.210 nan 0.000 0.405 247 S N 0.820 116.228 115.700 -0.486 0.000 2.359 247 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 247 S C 2.105 176.826 174.600 0.201 0.000 1.035 247 S CA 1.377 59.510 58.200 -0.112 0.000 1.018 247 S CB -0.367 62.847 63.200 0.024 0.000 0.876 247 S HN 0.370 nan 8.310 nan 0.000 0.448 248 L N 0.475 121.814 121.223 0.193 0.000 2.131 248 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 248 L C 2.430 179.457 176.870 0.262 0.000 1.092 248 L CA 1.303 56.324 54.840 0.302 0.000 0.759 248 L CB -0.457 41.703 42.059 0.168 0.000 0.903 248 L HN 0.524 nan 8.230 nan 0.000 0.435 249 C N -0.887 118.474 119.300 0.100 0.000 2.500 249 C HA -0.125 4.335 4.460 -0.000 0.000 0.279 249 C C 2.763 177.768 174.990 0.025 0.000 1.288 249 C CA 0.376 59.426 59.018 0.055 0.000 1.710 249 C CB -0.517 27.220 27.740 -0.006 0.000 2.052 249 C HN 0.451 nan 8.230 nan 0.000 0.488 250 K N -0.017 120.352 120.400 -0.051 0.000 2.074 250 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 250 K C 1.696 178.163 176.600 -0.222 0.000 1.048 250 K CA 2.042 58.212 56.287 -0.195 0.000 0.926 250 K CB -0.338 31.957 32.500 -0.343 0.000 0.713 250 K HN 0.659 nan 8.250 nan 0.000 0.444 251 Y N -1.319 119.042 120.300 0.101 0.000 2.347 251 Y HA 0.003 4.553 4.550 -0.000 0.000 0.294 251 Y C 1.895 177.782 175.900 -0.021 0.000 1.117 251 Y CA 0.495 58.627 58.100 0.053 0.000 1.184 251 Y CB 0.042 38.566 38.460 0.107 0.000 1.047 251 Y HN -0.034 nan 8.280 nan 0.000 0.546 252 F N -0.898 119.114 119.950 0.104 0.000 2.615 252 F HA -0.104 4.423 4.527 0.000 0.000 0.297 252 F C 2.192 177.951 175.800 -0.067 0.000 1.124 252 F CA 0.480 58.497 58.000 0.028 0.000 1.451 252 F CB -0.180 38.859 39.000 0.066 0.000 1.103 252 F HN -0.076 nan 8.300 nan 0.000 0.569 253 V N -2.113 117.799 119.914 -0.003 0.000 2.626 253 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 253 V C 1.928 177.866 176.094 -0.259 0.000 1.067 253 V CA 1.770 63.941 62.300 -0.215 0.000 1.081 253 V CB -0.758 30.761 31.823 -0.507 0.000 0.686 253 V HN 0.279 nan 8.190 nan 0.000 0.468 254 N N 1.759 120.336 118.700 -0.206 0.000 2.364 254 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 254 N C 1.523 176.904 175.510 -0.214 0.000 1.022 254 N CA 2.166 55.101 53.050 -0.192 0.000 0.883 254 N CB -0.197 38.185 38.487 -0.175 0.000 0.965 254 N HN 0.894 nan 8.380 nan 0.000 0.438 255 I N -3.472 116.984 120.570 -0.190 0.000 3.927 255 I HA 0.330 4.500 4.170 -0.000 0.000 0.332 255 I C -0.019 176.103 176.117 0.008 0.000 1.485 255 I CA -0.209 60.998 61.300 -0.155 0.000 1.131 255 I CB 0.141 38.010 38.000 -0.220 0.000 1.092 255 I HN -0.224 nan 8.210 nan 0.000 0.410 256 M N 1.061 120.657 119.600 -0.007 0.000 2.644 256 M HA 0.520 5.000 4.480 -0.000 0.000 0.316 256 M C -0.326 175.987 176.300 0.021 0.000 1.200 256 M CA -0.620 54.699 55.300 0.031 0.000 0.944 256 M CB 2.130 34.749 32.600 0.031 0.000 1.691 256 M HN -0.016 nan 8.290 nan 0.000 0.471 257 K N 1.236 121.657 120.400 0.036 0.000 2.118 257 K HA 0.432 4.752 4.320 -0.000 0.000 0.264 257 K C -2.475 174.145 176.600 0.035 0.000 1.000 257 K CA -1.602 54.706 56.287 0.036 0.000 0.929 257 K CB 0.154 32.675 32.500 0.037 0.000 1.021 257 K HN 0.234 nan 8.250 nan 0.000 0.463 258 P HA -0.079 nan 4.420 nan 0.000 0.268 258 P C -0.791 176.528 177.300 0.032 0.000 1.208 258 P CA 0.476 63.606 63.100 0.050 0.000 0.777 258 P CB 0.383 32.111 31.700 0.047 0.000 0.875 259 Q N -2.088 117.729 119.800 0.029 0.000 2.489 259 Q HA -0.163 4.177 4.340 -0.000 0.000 0.259 259 Q C -0.083 175.919 176.000 0.004 0.000 0.934 259 Q CA 0.484 56.294 55.803 0.011 0.000 1.131 259 Q CB -2.301 26.439 28.738 0.004 0.000 1.472 259 Q HN 0.425 nan 8.270 nan 0.000 0.560 260 S N -0.248 115.459 115.700 0.012 0.000 2.634 260 S HA 0.511 4.981 4.470 -0.000 0.000 0.261 260 S C 0.121 174.718 174.600 -0.006 0.000 1.271 260 S CA -0.298 57.906 58.200 0.006 0.000 0.985 260 S CB 1.767 64.978 63.200 0.018 0.000 0.968 260 S HN 0.302 nan 8.310 nan 0.000 0.568 261 S N -0.107 115.586 115.700 -0.013 0.000 2.540 261 S HA 0.700 5.170 4.470 -0.000 0.000 0.275 261 S C -1.408 173.176 174.600 -0.025 0.000 1.123 261 S CA -0.699 57.484 58.200 -0.029 0.000 0.907 261 S CB 0.361 63.527 63.200 -0.056 0.000 1.081 261 S HN 0.529 nan 8.310 nan 0.000 0.476 262 I N 4.710 125.262 120.570 -0.030 0.000 2.582 262 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 262 I C -0.689 175.403 176.117 -0.041 0.000 1.066 262 I CA -0.943 60.338 61.300 -0.032 0.000 1.053 262 I CB 1.950 39.936 38.000 -0.023 0.000 1.241 262 I HN 0.700 nan 8.210 nan 0.000 0.421 263 I N 2.047 122.590 120.570 -0.045 0.000 2.969 263 I HA 0.857 5.027 4.170 -0.000 0.000 0.307 263 I C -0.417 175.680 176.117 -0.033 0.000 1.149 263 I CA -0.366 60.906 61.300 -0.047 0.000 1.008 263 I CB 2.404 40.373 38.000 -0.051 0.000 1.232 263 I HN 0.597 nan 8.210 nan 0.000 0.435 264 S N 3.614 119.290 115.700 -0.040 0.000 2.697 264 S HA 0.815 5.285 4.470 -0.000 0.000 0.289 264 S C -1.078 173.506 174.600 -0.026 0.000 1.149 264 S CA -0.937 57.259 58.200 -0.007 0.000 0.850 264 S CB 1.719 64.862 63.200 -0.094 0.000 1.151 264 S HN 0.714 nan 8.310 nan 0.000 0.491 265 L N 1.010 122.241 121.223 0.014 0.000 2.346 265 L HA 0.767 5.107 4.340 -0.000 0.000 0.276 265 L C 0.167 177.049 176.870 0.019 0.000 1.006 265 L CA -0.296 54.534 54.840 -0.017 0.000 0.817 265 L CB 2.134 44.187 42.059 -0.010 0.000 1.272 265 L HN 0.937 nan 8.230 nan 0.000 0.421 266 T N 0.625 115.177 114.554 -0.004 0.000 2.742 266 T HA 0.622 4.972 4.350 -0.000 0.000 0.282 266 T C -1.957 172.818 174.700 0.125 0.000 1.025 266 T CA -0.327 61.800 62.100 0.045 0.000 1.020 266 T CB 1.552 70.407 68.868 -0.023 0.000 1.317 266 T HN 0.394 nan 8.240 nan 0.000 0.538 267 Y N -0.056 120.225 120.300 -0.031 0.000 2.544 267 Y HA 0.441 4.990 4.550 -0.000 0.000 0.342 267 Y C 0.577 176.476 175.900 -0.001 0.000 1.062 267 Y CA -0.962 57.114 58.100 -0.039 0.000 1.023 267 Y CB 1.519 39.904 38.460 -0.125 0.000 1.308 267 Y HN 0.909 nan 8.280 nan 0.000 0.457 268 H N 3.605 122.279 119.070 -0.659 0.000 2.518 268 H HA 0.024 4.580 4.556 -0.000 0.000 0.289 268 H C 1.738 176.807 175.328 -0.430 0.000 1.051 268 H CA 1.731 57.558 56.048 -0.368 0.000 1.280 268 H CB 0.138 29.781 29.762 -0.199 0.000 1.380 268 H HN 0.746 nan 8.280 nan 0.000 0.566 269 A N -0.140 122.236 122.820 -0.741 0.000 2.084 269 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 269 A C 2.545 180.033 177.584 -0.161 0.000 1.161 269 A CA 1.756 53.559 52.037 -0.391 0.000 0.653 269 A CB -0.889 17.869 19.000 -0.404 0.000 0.802 269 A HN 0.657 nan 8.150 nan 0.000 0.457 270 S N -1.381 114.245 115.700 -0.125 0.000 2.423 270 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 270 S C 1.703 176.249 174.600 -0.091 0.000 1.014 270 S CA 1.305 59.480 58.200 -0.041 0.000 0.965 270 S CB -0.134 63.063 63.200 -0.005 0.000 0.785 270 S HN 0.609 nan 8.310 nan 0.000 0.495 271 Q N 0.210 119.881 119.800 -0.216 0.000 2.423 271 Q HA 0.392 4.732 4.340 -0.000 0.000 0.231 271 Q C -0.027 175.795 176.000 -0.297 0.000 0.894 271 Q CA 0.726 56.387 55.803 -0.237 0.000 0.938 271 Q CB 0.319 28.920 28.738 -0.228 0.000 1.079 271 Q HN 0.403 nan 8.270 nan 0.000 0.552 272 K N 0.586 120.724 120.400 -0.436 0.000 2.435 272 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 272 K C -0.665 175.840 176.600 -0.158 0.000 0.954 272 K CA -0.902 55.221 56.287 -0.273 0.000 0.820 272 K CB 2.679 35.005 32.500 -0.289 0.000 1.292 272 K HN -0.225 nan 8.250 nan 0.000 0.436 273 V N 2.049 121.927 119.914 -0.059 0.000 2.439 273 V HA 0.107 4.226 4.120 -0.000 0.000 0.271 273 V C 0.025 176.135 176.094 0.026 0.000 1.040 273 V CA -0.539 61.759 62.300 -0.004 0.000 1.002 273 V CB 0.746 32.581 31.823 0.018 0.000 1.000 273 V HN 0.338 nan 8.190 nan 0.000 0.477 274 V N 8.490 128.444 119.914 0.067 0.000 2.293 274 V HA 0.234 4.354 4.120 -0.000 0.000 0.275 274 V C -1.206 175.001 176.094 0.188 0.000 1.021 274 V CA -1.162 61.233 62.300 0.158 0.000 0.815 274 V CB 1.245 33.211 31.823 0.237 0.000 1.025 274 V HN 0.700 nan 8.190 nan 0.000 0.448 275 P HA -0.184 nan 4.420 nan 0.000 0.216 275 P C 1.613 178.967 177.300 0.089 0.000 1.167 275 P CA 1.795 64.956 63.100 0.101 0.000 0.914 275 P CB 0.191 31.934 31.700 0.072 0.000 0.793 276 G N -3.073 105.793 108.800 0.111 0.000 2.848 276 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.208 276 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.208 276 G C 0.048 174.808 174.900 -0.233 0.000 1.152 276 G CA -0.117 44.936 45.100 -0.078 0.000 0.789 276 G HN 0.254 nan 8.290 nan 0.000 0.531 277 Y N 2.394 122.555 120.300 -0.232 0.000 2.636 277 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 277 Y C 1.029 176.873 175.900 -0.093 0.000 1.286 277 Y CA -0.899 57.080 58.100 -0.202 0.000 1.688 277 Y CB -0.219 38.245 38.460 0.007 0.000 1.662 277 Y HN 0.054 nan 8.280 nan 0.000 0.465 278 G N 0.417 109.100 108.800 -0.194 0.000 2.671 278 G HA2 0.451 4.411 3.960 -0.000 0.000 0.275 278 G HA3 0.451 4.411 3.960 -0.000 0.000 0.275 278 G C 0.723 175.521 174.900 -0.169 0.000 1.368 278 G CA -0.496 44.529 45.100 -0.123 0.000 1.044 278 G HN 0.957 nan 8.290 nan 0.000 0.543 279 G N -2.293 106.459 108.800 -0.080 0.000 2.162 279 G HA2 0.224 4.184 3.960 -0.000 0.000 0.260 279 G HA3 0.224 4.184 3.960 -0.000 0.000 0.260 279 G C 1.462 176.326 174.900 -0.059 0.000 0.976 279 G CA 1.173 46.233 45.100 -0.066 0.000 0.655 279 G HN 2.560 nan 8.290 nan 0.000 0.533 280 G N -1.454 107.321 108.800 -0.042 0.000 2.141 280 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 280 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 280 G C 1.223 176.012 174.900 -0.186 0.000 0.982 280 G CA 1.028 46.069 45.100 -0.099 0.000 0.662 280 G HN 0.650 nan 8.290 nan 0.000 0.527 281 M N 1.594 121.059 119.600 -0.224 0.000 2.108 281 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 281 M C 2.891 179.228 176.300 0.061 0.000 1.066 281 M CA 2.436 57.573 55.300 -0.273 0.000 1.107 281 M CB -1.379 30.723 32.600 -0.829 0.000 1.356 281 M HN 0.793 nan 8.290 nan 0.000 0.406 282 S N -0.319 115.498 115.700 0.195 0.000 2.368 282 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 282 S C 2.026 176.714 174.600 0.147 0.000 1.030 282 S CA 1.676 60.074 58.200 0.331 0.000 0.999 282 S CB -0.656 62.711 63.200 0.278 0.000 0.844 282 S HN 0.446 nan 8.310 nan 0.000 0.459 283 S N 2.883 118.623 115.700 0.066 0.000 2.355 283 S HA 0.124 4.594 4.470 -0.000 0.000 0.222 283 S C 2.386 176.963 174.600 -0.039 0.000 1.031 283 S CA 0.969 59.179 58.200 0.017 0.000 0.993 283 S CB -1.000 62.180 63.200 -0.033 0.000 0.859 283 S HN 0.797 nan 8.310 nan 0.000 0.453 284 A N 2.046 124.811 122.820 -0.092 0.000 1.940 284 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 284 A C 2.079 179.664 177.584 0.001 0.000 1.176 284 A CA 1.366 53.358 52.037 -0.076 0.000 0.631 284 A CB -0.333 18.611 19.000 -0.093 0.000 0.814 284 A HN 0.220 nan 8.150 nan 0.000 0.446 285 K N -0.299 120.141 120.400 0.065 0.000 2.167 285 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 285 K C 2.223 178.848 176.600 0.042 0.000 1.052 285 K CA 1.154 57.492 56.287 0.084 0.000 0.956 285 K CB -0.758 31.849 32.500 0.180 0.000 0.735 285 K HN 0.443 nan 8.250 nan 0.000 0.451 286 A N 1.473 124.317 122.820 0.041 0.000 1.902 286 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 286 A C 2.392 179.986 177.584 0.017 0.000 1.181 286 A CA 1.991 54.043 52.037 0.026 0.000 0.623 286 A CB -0.558 18.462 19.000 0.033 0.000 0.818 286 A HN 0.267 nan 8.150 nan 0.000 0.443 287 A N -0.586 122.242 122.820 0.013 0.000 1.930 287 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 287 A C 2.137 179.721 177.584 -0.000 0.000 1.175 287 A CA 1.641 53.685 52.037 0.012 0.000 0.627 287 A CB -0.581 18.424 19.000 0.009 0.000 0.815 287 A HN 0.654 nan 8.150 nan 0.000 0.443 288 L N 0.067 121.282 121.223 -0.015 0.000 2.017 288 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 288 L C 2.182 179.030 176.870 -0.037 0.000 1.073 288 L CA 2.433 57.248 54.840 -0.043 0.000 0.745 288 L CB -0.526 41.500 42.059 -0.055 0.000 0.894 288 L HN 0.509 nan 8.230 nan 0.000 0.432 289 E N -1.306 118.881 120.200 -0.022 0.000 2.150 289 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 289 E C 2.228 178.823 176.600 -0.008 0.000 0.985 289 E CA 1.189 57.576 56.400 -0.021 0.000 0.814 289 E CB -0.131 29.561 29.700 -0.015 0.000 0.752 289 E HN 0.552 nan 8.360 nan 0.000 0.466 290 S N 0.774 116.475 115.700 0.001 0.000 2.345 290 S HA -0.154 4.316 4.470 -0.000 0.000 0.219 290 S C 1.482 176.091 174.600 0.015 0.000 1.031 290 S CA 1.249 59.455 58.200 0.009 0.000 0.984 290 S CB -0.212 62.997 63.200 0.015 0.000 0.874 290 S HN 0.113 nan 8.310 nan 0.000 0.451 291 D N 1.011 121.419 120.400 0.014 0.000 2.172 291 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 291 D C 1.950 178.259 176.300 0.014 0.000 0.999 291 D CA 1.620 55.631 54.000 0.019 0.000 0.856 291 D CB -0.992 39.807 40.800 -0.001 0.000 0.934 291 D HN 0.421 nan 8.370 nan 0.000 0.453 292 T N 0.457 115.007 114.554 -0.007 0.000 2.788 292 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 292 T C 1.998 176.708 174.700 0.016 0.000 1.044 292 T CA 0.883 62.978 62.100 -0.010 0.000 1.139 292 T CB 0.067 68.918 68.868 -0.029 0.000 0.867 292 T HN 0.184 nan 8.240 nan 0.000 0.454 293 R N 0.226 120.737 120.500 0.018 0.000 2.062 293 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 293 R C 2.549 178.878 176.300 0.049 0.000 1.136 293 R CA 1.140 57.256 56.100 0.026 0.000 0.948 293 R CB -0.787 29.520 30.300 0.012 0.000 0.845 293 R HN 0.221 nan 8.270 nan 0.000 0.430 294 V N 1.794 121.742 119.914 0.056 0.000 2.287 294 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 294 V C 2.399 178.606 176.094 0.188 0.000 1.053 294 V CA 1.734 64.091 62.300 0.094 0.000 1.027 294 V CB -0.500 31.394 31.823 0.118 0.000 0.646 294 V HN 0.287 nan 8.190 nan 0.000 0.447 295 L N 0.114 121.441 121.223 0.174 0.000 2.043 295 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 295 L C 2.745 179.696 176.870 0.135 0.000 1.075 295 L CA 1.717 56.663 54.840 0.177 0.000 0.752 295 L CB -0.853 41.259 42.059 0.088 0.000 0.891 295 L HN 0.382 nan 8.230 nan 0.000 0.432 296 A N -0.687 122.186 122.820 0.088 0.000 1.908 296 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 296 A C 2.178 179.797 177.584 0.059 0.000 1.181 296 A CA 1.866 53.940 52.037 0.062 0.000 0.627 296 A CB -0.987 18.041 19.000 0.046 0.000 0.818 296 A HN 0.513 nan 8.150 nan 0.000 0.445 297 Y N 0.170 120.427 120.300 -0.071 0.000 2.070 297 Y HA -0.329 4.221 4.550 -0.000 0.000 0.280 297 Y C 2.690 178.507 175.900 -0.138 0.000 1.148 297 Y CA 2.461 60.470 58.100 -0.151 0.000 1.125 297 Y CB -0.374 37.919 38.460 -0.277 0.000 0.975 297 Y HN 0.484 nan 8.280 nan 0.000 0.492 298 H N 0.020 119.064 119.070 -0.045 0.000 2.293 298 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 298 H C 2.388 177.673 175.328 -0.072 0.000 1.082 298 H CA 2.044 58.024 56.048 -0.114 0.000 1.308 298 H CB -0.605 29.195 29.762 0.064 0.000 1.375 298 H HN 0.402 nan 8.280 nan 0.000 0.495 299 L N -0.140 121.181 121.223 0.163 0.000 2.141 299 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 299 L C 2.793 179.727 176.870 0.108 0.000 1.094 299 L CA 0.952 55.919 54.840 0.212 0.000 0.763 299 L CB -0.565 41.585 42.059 0.152 0.000 0.908 299 L HN 0.267 nan 8.230 nan 0.000 0.437 300 G N -0.435 108.364 108.800 -0.000 0.000 2.394 300 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 300 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 300 G C 1.772 176.611 174.900 -0.102 0.000 1.176 300 G CA 0.059 45.136 45.100 -0.038 0.000 0.786 300 G HN 0.100 nan 8.290 nan 0.000 0.533 301 R N 0.344 120.710 120.500 -0.223 0.000 2.090 301 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 301 R C 2.476 178.634 176.300 -0.237 0.000 1.110 301 R CA 1.459 57.400 56.100 -0.264 0.000 0.973 301 R CB -1.263 28.757 30.300 -0.467 0.000 0.869 301 R HN 0.504 nan 8.270 nan 0.000 0.440 302 N N -0.474 118.057 118.700 -0.283 0.000 2.405 302 N HA -0.063 4.677 4.740 -0.000 0.000 0.175 302 N C 1.156 176.278 175.510 -0.646 0.000 1.051 302 N CA 0.721 53.471 53.050 -0.500 0.000 0.899 302 N CB -0.000 38.101 38.487 -0.643 0.000 1.000 302 N HN 0.311 nan 8.380 nan 0.000 0.451 303 Y N -1.691 118.584 120.300 -0.041 0.000 2.666 303 Y HA 0.377 4.927 4.550 -0.000 0.000 0.260 303 Y C 0.794 176.680 175.900 -0.024 0.000 1.089 303 Y CA -0.751 57.334 58.100 -0.025 0.000 1.246 303 Y CB 0.603 39.055 38.460 -0.013 0.000 1.353 303 Y HN 0.167 nan 8.280 nan 0.000 0.558 304 N N 1.645 120.392 118.700 0.079 0.000 2.735 304 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 304 N C -0.766 174.777 175.510 0.055 0.000 1.083 304 N CA 0.521 53.597 53.050 0.042 0.000 0.703 304 N CB -0.915 37.589 38.487 0.029 0.000 1.005 304 N HN 0.347 nan 8.380 nan 0.000 0.550 305 I N 1.251 121.868 120.570 0.080 0.000 2.412 305 I HA 0.319 4.489 4.170 -0.000 0.000 0.296 305 I C 0.707 176.842 176.117 0.030 0.000 0.987 305 I CA -0.619 60.713 61.300 0.053 0.000 1.180 305 I CB 1.603 39.640 38.000 0.061 0.000 1.340 305 I HN -0.063 nan 8.210 nan 0.000 0.455 306 R N 5.587 126.090 120.500 0.005 0.000 2.536 306 R HA 0.736 5.076 4.340 -0.000 0.000 0.279 306 R C -0.841 175.454 176.300 -0.010 0.000 1.001 306 R CA -0.768 55.328 56.100 -0.007 0.000 1.027 306 R CB 2.310 32.593 30.300 -0.028 0.000 1.096 306 R HN 0.545 nan 8.270 nan 0.000 0.502 307 I N 1.221 121.785 120.570 -0.009 0.000 2.607 307 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 307 I C -1.497 174.607 176.117 -0.021 0.000 1.129 307 I CA -0.573 60.717 61.300 -0.016 0.000 1.042 307 I CB 1.798 39.794 38.000 -0.007 0.000 1.242 307 I HN 0.656 nan 8.210 nan 0.000 0.421 308 N N 3.474 122.154 118.700 -0.033 0.000 2.571 308 N HA 0.441 5.181 4.740 -0.000 0.000 0.273 308 N C -1.524 173.957 175.510 -0.049 0.000 1.340 308 N CA -0.542 52.487 53.050 -0.034 0.000 0.789 308 N CB 2.423 40.892 38.487 -0.030 0.000 1.514 308 N HN 0.491 nan 8.380 nan 0.000 0.499 309 T N 0.342 114.861 114.554 -0.058 0.000 2.893 309 T HA 0.636 4.986 4.350 -0.000 0.000 0.293 309 T C -0.960 173.677 174.700 -0.106 0.000 1.027 309 T CA -0.507 61.546 62.100 -0.079 0.000 0.988 309 T CB 0.647 69.466 68.868 -0.082 0.000 1.043 309 T HN 0.282 nan 8.240 nan 0.000 0.461 310 I N 3.270 123.768 120.570 -0.119 0.000 2.354 310 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 310 I C 0.364 176.360 176.117 -0.203 0.000 0.989 310 I CA -0.595 60.612 61.300 -0.154 0.000 1.188 310 I CB 1.878 39.791 38.000 -0.143 0.000 1.342 310 I HN 0.472 nan 8.210 nan 0.000 0.457 311 S N 5.742 121.256 115.700 -0.310 0.000 2.415 311 S HA 0.598 5.068 4.470 -0.000 0.000 0.313 311 S C 0.069 174.567 174.600 -0.169 0.000 1.067 311 S CA -0.595 57.400 58.200 -0.341 0.000 1.099 311 S CB 0.129 62.787 63.200 -0.902 0.000 0.991 311 S HN 0.651 nan 8.310 nan 0.000 0.491 312 A N 3.935 126.708 122.820 -0.077 0.000 2.302 312 A HA 0.754 5.074 4.320 -0.000 0.000 0.285 312 A C 0.920 178.609 177.584 0.176 0.000 1.105 312 A CA -0.236 51.761 52.037 -0.066 0.000 0.816 312 A CB 0.219 18.986 19.000 -0.389 0.000 1.067 312 A HN 0.838 nan 8.150 nan 0.000 0.489 313 G N 0.257 109.171 108.800 0.191 0.000 2.588 313 G HA2 0.518 4.478 3.960 -0.000 0.000 0.278 313 G HA3 0.518 4.478 3.960 -0.000 0.000 0.278 313 G C -2.464 172.607 174.900 0.286 0.000 1.307 313 G CA -1.107 44.150 45.100 0.261 0.000 1.016 313 G HN 0.619 nan 8.290 nan 0.000 0.503 314 P HA 0.304 nan 4.420 nan 0.000 0.276 314 P C -1.047 176.301 177.300 0.081 0.000 1.235 314 P CA -0.206 62.959 63.100 0.109 0.000 0.772 314 P CB 1.592 33.319 31.700 0.046 0.000 0.871 315 L N 2.781 124.001 121.223 -0.005 0.000 2.410 315 L HA 0.454 4.794 4.340 -0.000 0.000 0.270 315 L C 0.151 176.944 176.870 -0.128 0.000 0.983 315 L CA -0.858 53.900 54.840 -0.138 0.000 0.822 315 L CB 2.038 43.791 42.059 -0.510 0.000 1.285 315 L HN 0.176 nan 8.230 nan 0.000 0.409 316 K N 3.145 123.490 120.400 -0.093 0.000 2.083 316 K HA 0.300 4.620 4.320 -0.000 0.000 0.246 316 K C -0.284 176.266 176.600 -0.084 0.000 1.160 316 K CA 0.051 56.301 56.287 -0.060 0.000 1.060 316 K CB -0.131 32.348 32.500 -0.035 0.000 1.417 316 K HN 0.778 nan 8.250 nan 0.000 0.329 317 S N 1.479 117.122 115.700 -0.094 0.000 2.767 317 S HA 0.321 4.791 4.470 -0.000 0.000 0.300 317 S C 1.121 175.694 174.600 -0.045 0.000 1.123 317 S CA -1.012 57.129 58.200 -0.098 0.000 0.992 317 S CB 1.565 64.678 63.200 -0.145 0.000 1.138 317 S HN 0.534 nan 8.310 nan 0.000 0.550 318 R N 0.348 120.827 120.500 -0.036 0.000 2.097 318 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 318 R C 2.345 178.646 176.300 0.001 0.000 1.135 318 R CA 2.125 58.222 56.100 -0.005 0.000 0.934 318 R CB -1.572 28.736 30.300 0.015 0.000 0.846 318 R HN 0.864 nan 8.270 nan 0.000 0.431 319 A N 0.430 123.242 122.820 -0.013 0.000 1.969 319 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 319 A C 2.362 179.948 177.584 0.003 0.000 1.169 319 A CA 1.698 53.725 52.037 -0.017 0.000 0.635 319 A CB -0.570 18.405 19.000 -0.041 0.000 0.810 319 A HN 0.538 nan 8.150 nan 0.000 0.445 320 A N -0.851 121.979 122.820 0.017 0.000 1.902 320 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 320 A C 2.211 179.854 177.584 0.098 0.000 1.181 320 A CA 2.198 54.279 52.037 0.073 0.000 0.623 320 A CB -1.279 17.755 19.000 0.057 0.000 0.818 320 A HN 0.404 nan 8.150 nan 0.000 0.443 321 T N 0.189 114.777 114.554 0.058 0.000 2.977 321 T HA 0.069 4.419 4.350 -0.000 0.000 0.271 321 T C 1.827 176.559 174.700 0.054 0.000 1.105 321 T CA 1.090 63.227 62.100 0.061 0.000 1.116 321 T CB -0.253 68.637 68.868 0.037 0.000 0.878 321 T HN 0.577 nan 8.240 nan 0.000 0.509 322 A N 0.612 123.452 122.820 0.033 0.000 2.169 322 A HA 0.289 4.609 4.320 -0.000 0.000 0.212 322 A C 0.907 178.485 177.584 -0.010 0.000 1.153 322 A CA 0.137 52.180 52.037 0.010 0.000 0.756 322 A CB -0.326 18.670 19.000 -0.008 0.000 0.813 322 A HN 0.514 nan 8.150 nan 0.000 0.471 323 I N 0.581 121.151 120.570 0.001 0.000 2.472 323 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 323 I C -0.177 175.937 176.117 -0.005 0.000 1.016 323 I CA -0.540 60.710 61.300 -0.083 0.000 1.348 323 I CB 1.097 38.953 38.000 -0.241 0.000 1.417 323 I HN 0.137 nan 8.210 nan 0.000 0.521 368 F N 3.179 123.179 119.950 0.083 0.000 2.063 368 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 368 F C 1.883 177.778 175.800 0.158 0.000 1.109 368 F CA 1.422 59.490 58.000 0.113 0.000 1.212 368 F CB -0.274 38.777 39.000 0.084 0.000 0.973 368 F HN 0.137 nan 8.300 nan 0.000 0.480 369 I N 0.963 121.586 120.570 0.087 0.000 2.493 369 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 369 I C 1.794 177.877 176.117 -0.056 0.000 1.160 369 I CA 1.498 62.776 61.300 -0.035 0.000 1.445 369 I CB -1.205 36.861 38.000 0.111 0.000 1.086 369 I HN 0.284 nan 8.210 nan 0.000 0.433 370 D N -0.799 119.608 120.400 0.013 0.000 2.149 370 D HA -0.239 4.401 4.640 -0.000 0.000 0.201 370 D C 2.002 178.314 176.300 0.020 0.000 0.972 370 D CA 1.028 55.041 54.000 0.021 0.000 0.835 370 D CB -0.340 40.489 40.800 0.049 0.000 0.966 370 D HN 0.364 nan 8.370 nan 0.000 0.476 371 Y N 2.175 122.424 120.300 -0.085 0.000 2.145 371 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 371 Y C 2.405 178.251 175.900 -0.091 0.000 1.145 371 Y CA 1.856 59.913 58.100 -0.072 0.000 1.148 371 Y CB -0.356 38.051 38.460 -0.089 0.000 0.981 371 Y HN -0.062 nan 8.280 nan 0.000 0.507 372 A N 0.368 123.062 122.820 -0.210 0.000 1.908 372 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 372 A C 2.315 179.833 177.584 -0.110 0.000 1.181 372 A CA 2.089 53.983 52.037 -0.239 0.000 0.627 372 A CB -1.116 17.666 19.000 -0.364 0.000 0.818 372 A HN 0.600 nan 8.150 nan 0.000 0.445 373 I N -1.039 119.476 120.570 -0.093 0.000 2.233 373 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 373 I C 2.566 178.650 176.117 -0.054 0.000 1.093 373 I CA 1.633 62.908 61.300 -0.042 0.000 1.380 373 I CB -0.349 37.631 38.000 -0.033 0.000 1.067 373 I HN 0.536 nan 8.210 nan 0.000 0.413 374 E N 0.668 120.815 120.200 -0.088 0.000 2.058 374 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 374 E C 2.285 178.803 176.600 -0.136 0.000 0.997 374 E CA 1.677 58.012 56.400 -0.109 0.000 0.801 374 E CB -0.256 29.383 29.700 -0.102 0.000 0.746 374 E HN 0.447 nan 8.360 nan 0.000 0.450 375 Y N 0.882 121.004 120.300 -0.297 0.000 2.114 375 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 375 Y C 2.723 178.598 175.900 -0.042 0.000 1.143 375 Y CA 2.088 60.075 58.100 -0.188 0.000 1.135 375 Y CB -0.775 37.467 38.460 -0.364 0.000 0.980 375 Y HN 0.095 nan 8.280 nan 0.000 0.499 376 S N -0.125 115.688 115.700 0.188 0.000 2.365 376 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 376 S C 1.887 176.487 174.600 0.000 0.000 1.039 376 S CA 1.960 60.243 58.200 0.138 0.000 1.033 376 S CB -0.489 62.784 63.200 0.121 0.000 0.887 376 S HN 0.687 nan 8.310 nan 0.000 0.447 377 E N 0.123 120.290 120.200 -0.054 0.000 2.268 377 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 377 E C 2.087 178.578 176.600 -0.181 0.000 0.995 377 E CA 0.713 57.058 56.400 -0.091 0.000 0.836 377 E CB -0.006 29.645 29.700 -0.080 0.000 0.763 377 E HN 0.520 nan 8.360 nan 0.000 0.491 378 K N -0.416 119.793 120.400 -0.317 0.000 2.202 378 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 378 K C 0.986 177.177 176.600 -0.681 0.000 1.051 378 K CA 0.686 56.629 56.287 -0.573 0.000 0.977 378 K CB 0.322 32.310 32.500 -0.853 0.000 0.792 378 K HN 0.128 nan 8.250 nan 0.000 0.469 379 Y N -0.051 120.075 120.300 -0.290 0.000 2.444 379 Y HA 0.367 4.917 4.550 -0.000 0.000 0.252 379 Y C 0.649 176.471 175.900 -0.131 0.000 1.091 379 Y CA -0.529 57.405 58.100 -0.277 0.000 1.276 379 Y CB 0.683 38.821 38.460 -0.535 0.000 1.170 379 Y HN -0.023 nan 8.280 nan 0.000 0.517 380 A N 1.613 124.453 122.820 0.035 0.000 2.466 380 A HA 0.093 4.413 4.320 -0.000 0.000 0.238 380 A C -1.519 176.071 177.584 0.011 0.000 1.074 380 A CA -0.929 51.131 52.037 0.039 0.000 0.774 380 A CB -0.141 18.881 19.000 0.036 0.000 1.015 380 A HN 0.104 nan 8.150 nan 0.000 0.498 381 P HA -0.083 nan 4.420 nan 0.000 0.216 381 P C -0.110 177.185 177.300 -0.009 0.000 1.153 381 P CA 1.148 64.248 63.100 -0.000 0.000 0.858 381 P CB -0.022 31.677 31.700 -0.003 0.000 0.789 382 L N -0.088 121.131 121.223 -0.007 0.000 2.262 382 L HA 0.298 4.638 4.340 -0.000 0.000 0.288 382 L C 0.680 177.541 176.870 -0.016 0.000 1.035 382 L CA -0.514 54.320 54.840 -0.010 0.000 0.820 382 L CB 0.939 42.995 42.059 -0.004 0.000 1.204 382 L HN -0.235 nan 8.230 nan 0.000 0.424 383 R N 3.405 123.888 120.500 -0.028 0.000 3.266 383 R HA 0.244 4.584 4.340 -0.000 0.000 0.224 383 R C -0.743 175.538 176.300 -0.031 0.000 1.525 383 R CA -0.171 55.904 56.100 -0.042 0.000 1.364 383 R CB 0.198 30.461 30.300 -0.062 0.000 1.276 383 R HN 0.559 nan 8.270 nan 0.000 0.660 384 Q N 0.507 120.296 119.800 -0.018 0.000 2.389 384 Q HA 0.238 4.578 4.340 -0.000 0.000 0.277 384 Q C -1.157 174.842 176.000 -0.001 0.000 1.082 384 Q CA -0.905 54.892 55.803 -0.009 0.000 0.810 384 Q CB 2.541 31.279 28.738 -0.000 0.000 1.374 384 Q HN 0.105 nan 8.270 nan 0.000 0.422 385 K N 1.597 121.998 120.400 0.002 0.000 2.412 385 K HA 0.151 4.471 4.320 -0.000 0.000 0.284 385 K C -0.806 175.812 176.600 0.029 0.000 1.046 385 K CA -0.318 55.975 56.287 0.010 0.000 0.999 385 K CB 0.290 32.794 32.500 0.006 0.000 0.941 385 K HN 0.494 nan 8.250 nan 0.000 0.474 386 L N 6.550 127.800 121.223 0.045 0.000 2.360 386 L HA 0.249 4.589 4.340 -0.000 0.000 0.276 386 L C -1.059 175.862 176.870 0.086 0.000 1.121 386 L CA 0.342 55.229 54.840 0.077 0.000 0.845 386 L CB 0.352 42.476 42.059 0.108 0.000 1.143 386 L HN 0.584 nan 8.230 nan 0.000 0.452 387 L N 3.848 125.131 121.223 0.101 0.000 2.334 387 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 387 L C 1.426 178.407 176.870 0.186 0.000 1.020 387 L CA -0.331 54.572 54.840 0.104 0.000 0.812 387 L CB 1.739 43.845 42.059 0.079 0.000 1.264 387 L HN 0.776 nan 8.230 nan 0.000 0.439 388 S N -1.232 114.571 115.700 0.171 0.000 2.419 388 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 388 S C 1.635 176.382 174.600 0.245 0.000 1.019 388 S CA 1.542 59.920 58.200 0.297 0.000 0.982 388 S CB -0.736 62.552 63.200 0.147 0.000 0.789 388 S HN 0.896 nan 8.310 nan 0.000 0.490 389 T N -0.833 113.812 114.554 0.152 0.000 2.995 389 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 389 T C 1.263 176.011 174.700 0.079 0.000 1.091 389 T CA 0.995 63.155 62.100 0.101 0.000 1.128 389 T CB -0.494 68.421 68.868 0.079 0.000 0.891 389 T HN 0.252 nan 8.240 nan 0.000 0.492 390 D N 1.474 121.928 120.400 0.091 0.000 2.117 390 D HA -0.015 4.625 4.640 -0.000 0.000 0.197 390 D C 1.823 178.146 176.300 0.038 0.000 0.987 390 D CA 0.792 54.829 54.000 0.062 0.000 0.829 390 D CB -0.228 40.614 40.800 0.070 0.000 0.961 390 D HN 0.366 nan 8.370 nan 0.000 0.460 391 I N 0.786 121.381 120.570 0.041 0.000 2.439 391 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 391 I C 2.502 178.605 176.117 -0.024 0.000 1.139 391 I CA 0.842 62.104 61.300 -0.064 0.000 1.438 391 I CB -0.694 37.130 38.000 -0.295 0.000 1.085 391 I HN -0.029 nan 8.210 nan 0.000 0.427 392 G N -0.199 108.618 108.800 0.030 0.000 2.408 392 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 392 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 392 G C 1.793 176.706 174.900 0.023 0.000 1.150 392 G CA 1.085 46.199 45.100 0.023 0.000 0.776 392 G HN 0.505 nan 8.290 nan 0.000 0.542 393 S N 0.134 115.853 115.700 0.030 0.000 2.406 393 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 393 S C 2.226 176.864 174.600 0.064 0.000 1.020 393 S CA 1.225 59.447 58.200 0.038 0.000 0.965 393 S CB -0.200 63.014 63.200 0.024 0.000 0.798 393 S HN 0.101 nan 8.310 nan 0.000 0.488 394 V N 2.351 122.296 119.914 0.051 0.000 2.407 394 V HA 0.025 4.145 4.120 -0.000 0.000 0.245 394 V C 3.141 179.304 176.094 0.116 0.000 1.041 394 V CA 1.337 63.692 62.300 0.092 0.000 1.040 394 V CB -1.467 30.380 31.823 0.039 0.000 0.671 394 V HN 0.628 nan 8.190 nan 0.000 0.455 395 A N -0.304 122.539 122.820 0.039 0.000 1.883 395 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 395 A C 2.566 180.161 177.584 0.018 0.000 1.186 395 A CA 2.450 54.492 52.037 0.008 0.000 0.624 395 A CB -0.974 18.011 19.000 -0.025 0.000 0.822 395 A HN 0.464 nan 8.150 nan 0.000 0.444 396 S N -1.466 114.257 115.700 0.037 0.000 2.365 396 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 396 S C 1.769 176.409 174.600 0.066 0.000 1.039 396 S CA 1.866 60.089 58.200 0.039 0.000 1.033 396 S CB -0.560 62.668 63.200 0.047 0.000 0.887 396 S HN 0.658 nan 8.310 nan 0.000 0.447 397 F N 1.954 121.894 119.950 -0.018 0.000 2.126 397 F HA -0.005 4.522 4.527 0.000 0.000 0.299 397 F C 1.759 177.551 175.800 -0.014 0.000 1.096 397 F CA 1.553 59.545 58.000 -0.014 0.000 1.255 397 F CB -0.427 38.566 39.000 -0.012 0.000 0.997 397 F HN 0.199 nan 8.300 nan 0.000 0.479 398 L N -0.180 120.915 121.223 -0.213 0.000 2.291 398 L HA -0.125 4.215 4.340 -0.000 0.000 0.214 398 L C 2.040 178.777 176.870 -0.222 0.000 1.120 398 L CA 0.630 55.294 54.840 -0.293 0.000 0.799 398 L CB -0.459 41.553 42.059 -0.077 0.000 0.925 398 L HN 0.253 nan 8.230 nan 0.000 0.446 399 L N -1.148 119.986 121.223 -0.148 0.000 2.529 399 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 399 L C 1.501 178.304 176.870 -0.111 0.000 1.113 399 L CA -0.189 54.590 54.840 -0.103 0.000 0.861 399 L CB 0.018 42.041 42.059 -0.060 0.000 1.012 399 L HN 0.249 nan 8.230 nan 0.000 0.461 400 S N -1.151 114.454 115.700 -0.158 0.000 2.681 400 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 400 S C 1.194 175.695 174.600 -0.165 0.000 1.209 400 S CA -0.764 57.359 58.200 -0.129 0.000 0.988 400 S CB 1.018 64.165 63.200 -0.088 0.000 1.006 400 S HN 0.052 nan 8.310 nan 0.000 0.558 401 R N 0.172 120.611 120.500 -0.103 0.000 2.235 401 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 401 R C 1.538 177.776 176.300 -0.103 0.000 1.059 401 R CA 0.658 56.706 56.100 -0.087 0.000 0.997 401 R CB -0.755 29.520 30.300 -0.041 0.000 0.884 401 R HN 0.679 nan 8.270 nan 0.000 0.462 402 E N 0.650 120.777 120.200 -0.121 0.000 2.160 402 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 402 E C 1.180 177.683 176.600 -0.160 0.000 0.991 402 E CA 1.422 57.791 56.400 -0.051 0.000 0.810 402 E CB -0.012 29.773 29.700 0.142 0.000 0.742 402 E HN 0.257 nan 8.360 nan 0.000 0.466 403 S N -0.419 114.986 115.700 -0.492 0.000 2.573 403 S HA 0.163 4.633 4.470 -0.000 0.000 0.244 403 S C 1.415 175.893 174.600 -0.203 0.000 0.984 403 S CA -0.351 57.575 58.200 -0.458 0.000 1.001 403 S CB 0.211 62.883 63.200 -0.880 0.000 0.788 403 S HN 0.168 nan 8.310 nan 0.000 0.456 404 R N 1.278 121.703 120.500 -0.125 0.000 2.174 404 R HA -0.163 4.177 4.340 -0.000 0.000 0.253 404 R C 1.568 177.844 176.300 -0.040 0.000 1.165 404 R CA 1.779 57.838 56.100 -0.068 0.000 0.984 404 R CB -0.606 29.670 30.300 -0.039 0.000 0.873 404 R HN 0.563 nan 8.270 nan 0.000 0.456 405 A N 0.279 123.084 122.820 -0.024 0.000 2.345 405 A HA 0.296 4.616 4.320 -0.000 0.000 0.225 405 A C 0.459 178.043 177.584 0.001 0.000 1.243 405 A CA -0.312 51.723 52.037 -0.004 0.000 0.875 405 A CB 0.283 19.291 19.000 0.012 0.000 0.929 405 A HN 0.209 nan 8.150 nan 0.000 0.502 406 I N 0.170 120.732 120.570 -0.014 0.000 2.362 406 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 406 I C -0.145 175.963 176.117 -0.014 0.000 0.994 406 I CA -0.197 61.102 61.300 -0.002 0.000 1.158 406 I CB 1.945 39.954 38.000 0.014 0.000 1.315 406 I HN 0.046 nan 8.210 nan 0.000 0.451 407 T N 3.288 117.843 114.554 0.000 0.000 2.932 407 T HA 0.533 4.883 4.350 -0.000 0.000 0.318 407 T C 0.321 175.026 174.700 0.010 0.000 1.265 407 T CA 0.330 62.429 62.100 -0.001 0.000 1.036 407 T CB 1.528 70.396 68.868 0.000 0.000 1.209 407 T HN 0.969 nan 8.240 nan 0.000 0.484 408 G N 2.701 111.505 108.800 0.008 0.000 2.160 408 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.251 408 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.251 408 G C -0.101 174.804 174.900 0.008 0.000 1.008 408 G CA 0.238 45.345 45.100 0.012 0.000 0.724 408 G HN 0.713 nan 8.290 nan 0.000 0.514 409 Q N 0.012 119.814 119.800 0.004 0.000 2.226 409 Q HA 0.589 4.929 4.340 -0.000 0.000 0.256 409 Q C -0.102 175.890 176.000 -0.014 0.000 0.962 409 Q CA -0.181 55.627 55.803 0.008 0.000 0.887 409 Q CB 1.540 30.291 28.738 0.023 0.000 1.282 409 Q HN 0.188 nan 8.270 nan 0.000 0.449 410 T N 2.656 117.202 114.554 -0.014 0.000 2.753 410 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 410 T C 0.152 174.809 174.700 -0.073 0.000 0.981 410 T CA -0.438 61.613 62.100 -0.081 0.000 0.956 410 T CB 0.209 69.016 68.868 -0.101 0.000 0.936 410 T HN 0.244 nan 8.240 nan 0.000 0.463 411 I N 3.891 124.401 120.570 -0.101 0.000 2.321 411 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 411 I C -0.269 175.776 176.117 -0.119 0.000 0.998 411 I CA -0.982 60.300 61.300 -0.029 0.000 1.227 411 I CB 0.684 38.690 38.000 0.010 0.000 1.368 411 I HN 0.602 nan 8.210 nan 0.000 0.466 412 Y N 5.104 125.393 120.300 -0.018 0.000 2.359 412 Y HA 0.278 4.828 4.550 -0.000 0.000 0.334 412 Y C 0.513 176.393 175.900 -0.034 0.000 1.058 412 Y CA -0.170 57.908 58.100 -0.035 0.000 1.244 412 Y CB 1.156 39.578 38.460 -0.062 0.000 1.187 412 Y HN 0.232 nan 8.280 nan 0.000 0.510 413 V N 4.226 124.178 119.914 0.064 0.000 2.315 413 V HA 0.212 4.332 4.120 -0.000 0.000 0.265 413 V C -0.671 175.456 176.094 0.056 0.000 1.019 413 V CA -0.604 61.715 62.300 0.032 0.000 0.824 413 V CB 0.611 32.414 31.823 -0.033 0.000 1.072 413 V HN 0.897 nan 8.190 nan 0.000 0.448 414 D N 1.344 121.796 120.400 0.086 0.000 2.783 414 D HA 0.061 4.701 4.640 -0.000 0.000 0.306 414 D C 0.440 176.784 176.300 0.073 0.000 1.633 414 D CA -0.482 53.581 54.000 0.104 0.000 0.796 414 D CB -0.299 40.588 40.800 0.145 0.000 1.230 414 D HN 0.227 nan 8.370 nan 0.000 0.441 415 N N 0.872 119.603 118.700 0.052 0.000 2.708 415 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 415 N C 1.275 176.796 175.510 0.018 0.000 1.123 415 N CA 1.766 54.835 53.050 0.032 0.000 0.739 415 N CB -1.434 37.073 38.487 0.034 0.000 1.113 415 N HN 0.823 nan 8.380 nan 0.000 0.561 416 G N -1.116 107.690 108.800 0.010 0.000 2.176 416 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.253 416 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.253 416 G C 0.898 175.772 174.900 -0.044 0.000 0.979 416 G CA 0.604 45.689 45.100 -0.025 0.000 0.641 416 G HN 0.438 nan 8.290 nan 0.000 0.530 417 L N 2.279 123.496 121.223 -0.010 0.000 2.051 417 L HA -0.128 4.212 4.340 -0.000 0.000 0.214 417 L C 2.563 179.388 176.870 -0.075 0.000 1.076 417 L CA 3.296 58.144 54.840 0.013 0.000 0.758 417 L CB -0.866 41.245 42.059 0.086 0.000 0.890 417 L HN 0.734 nan 8.230 nan 0.000 0.433 418 N N 0.100 118.652 118.700 -0.247 0.000 2.334 418 N HA -0.248 4.492 4.740 -0.000 0.000 0.187 418 N C 1.786 177.092 175.510 -0.340 0.000 1.016 418 N CA 1.844 54.566 53.050 -0.546 0.000 0.879 418 N CB -0.932 36.868 38.487 -1.145 0.000 0.965 418 N HN 0.719 nan 8.380 nan 0.000 0.438 419 I N -3.560 116.887 120.570 -0.205 0.000 3.251 419 I HA 0.119 4.289 4.170 -0.000 0.000 0.277 419 I C 0.115 176.214 176.117 -0.030 0.000 1.268 419 I CA -0.031 61.195 61.300 -0.124 0.000 1.449 419 I CB -0.150 37.791 38.000 -0.099 0.000 1.083 419 I HN -0.000 nan 8.210 nan 0.000 0.464 420 M N 0.647 120.253 119.600 0.012 0.000 2.235 420 M HA 0.188 4.668 4.480 -0.000 0.000 0.351 420 M C 0.384 176.789 176.300 0.175 0.000 1.178 420 M CA 0.048 55.397 55.300 0.081 0.000 1.143 420 M CB 1.174 33.823 32.600 0.081 0.000 1.530 420 M HN 0.209 nan 8.290 nan 0.000 0.461 421 F N 1.849 121.794 119.950 -0.009 0.000 2.394 421 F HA 0.310 4.837 4.527 0.000 0.000 0.269 421 F C 0.175 175.970 175.800 -0.009 0.000 1.012 421 F CA -0.172 57.825 58.000 -0.004 0.000 1.138 421 F CB 0.569 39.564 39.000 -0.009 0.000 1.140 421 F HN 0.292 nan 8.300 nan 0.000 0.623 422 L N 3.147 124.312 121.223 -0.098 0.000 2.265 422 L HA 0.306 4.646 4.340 -0.000 0.000 0.288 422 L C -2.080 174.692 176.870 -0.164 0.000 1.058 422 L CA -2.180 52.502 54.840 -0.263 0.000 0.809 422 L CB 0.626 42.529 42.059 -0.260 0.000 1.179 422 L HN 0.106 nan 8.230 nan 0.000 0.429 423 P HA 0.007 nan 4.420 nan 0.000 0.266 423 P C -1.203 175.955 177.300 -0.236 0.000 1.193 423 P CA -0.122 62.673 63.100 -0.509 0.000 0.770 423 P CB 0.462 31.610 31.700 -0.920 0.000 0.836 424 D N 0.000 120.369 120.400 -0.051 0.000 6.856 424 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 424 D CA 0.000 54.022 54.000 0.037 0.000 0.868 424 D CB 0.000 40.828 40.800 0.046 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683