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 1zib_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADFEVHMLNK GKDGAMVFEP ASLKVAPGDT VTFIPTDKGH NVETIKGMIP DATA SEQUENCE DGAEAFKSKI NENYKVTFTA PGVYGVKCTP HYGMGMVGVV QVGDAPANLE DATA SEQUENCE AVKGAKNPKK AQERLDAALA ALGN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.505 177.584 -0.132 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.124 0.000 0.836 1 A CB 0.000 18.891 19.000 -0.181 0.000 0.831 2 D N 0.729 120.953 120.400 -0.293 0.000 2.362 2 D HA 0.756 5.397 4.640 0.002 0.000 0.247 2 D C -1.141 174.908 176.300 -0.418 0.000 1.050 2 D CA 0.388 54.267 54.000 -0.200 0.000 0.839 2 D CB 1.467 42.188 40.800 -0.132 0.000 1.283 2 D HN 0.276 nan 8.370 nan 0.000 0.477 3 F N 0.206 120.118 119.950 -0.065 0.000 2.593 3 F HA 0.375 4.903 4.527 0.002 0.000 0.320 3 F C 0.541 176.264 175.800 -0.129 0.000 1.060 3 F CA -0.868 57.086 58.000 -0.076 0.000 0.940 3 F CB 1.984 40.936 39.000 -0.080 0.000 1.268 3 F HN 0.015 nan 8.300 nan 0.000 0.475 4 E N 0.781 121.030 120.200 0.081 0.000 2.222 4 E HA 0.667 5.017 4.350 0.002 0.000 0.267 4 E C -1.639 174.897 176.600 -0.107 0.000 0.884 4 E CA -0.783 55.564 56.400 -0.089 0.000 0.764 4 E CB 2.812 32.492 29.700 -0.033 0.000 1.169 4 E HN 0.284 nan 8.360 nan 0.000 0.413 5 V N 3.996 123.741 119.914 -0.281 0.000 2.483 5 V HA 0.256 4.377 4.120 0.002 0.000 0.297 5 V C -0.536 175.470 176.094 -0.146 0.000 1.027 5 V CA -0.821 61.416 62.300 -0.105 0.000 0.855 5 V CB 1.420 33.200 31.823 -0.071 0.000 0.995 5 V HN 0.667 nan 8.190 nan 0.000 0.424 6 H N 4.534 123.678 119.070 0.124 0.000 2.479 6 H HA 0.575 5.131 4.556 0.001 0.000 0.335 6 H C -0.800 174.537 175.328 0.015 0.000 1.142 6 H CA -0.690 55.407 56.048 0.082 0.000 1.234 6 H CB 2.063 31.850 29.762 0.042 0.000 1.503 6 H HN 0.451 nan 8.280 nan 0.000 0.510 7 M N 3.378 122.978 119.600 0.001 0.000 2.114 7 M HA 0.319 4.800 4.480 0.002 0.000 0.332 7 M C -0.906 175.215 176.300 -0.298 0.000 1.014 7 M CA 0.020 55.115 55.300 -0.342 0.000 0.956 7 M CB 1.032 33.357 32.600 -0.458 0.000 1.551 7 M HN 0.234 nan 8.290 nan 0.000 0.427 8 L N 2.040 123.046 121.223 -0.363 0.000 2.354 8 L HA 0.575 4.915 4.340 0.002 0.000 0.264 8 L C 0.713 177.464 176.870 -0.198 0.000 1.008 8 L CA -0.862 53.867 54.840 -0.185 0.000 0.819 8 L CB 1.905 43.919 42.059 -0.075 0.000 1.339 8 L HN 0.567 nan 8.230 nan 0.000 0.420 9 N N 0.473 119.185 118.700 0.020 0.000 2.270 9 N HA 0.021 4.762 4.740 0.002 0.000 0.181 9 N C -0.242 175.257 175.510 -0.018 0.000 1.016 9 N CA 1.118 54.197 53.050 0.047 0.000 0.870 9 N CB 0.186 38.720 38.487 0.078 0.000 0.979 9 N HN 0.451 nan 8.380 nan 0.000 0.431 10 K N -0.682 119.708 120.400 -0.015 0.000 2.535 10 K HA 0.581 4.901 4.320 0.002 0.000 0.251 10 K C -0.580 176.013 176.600 -0.012 0.000 0.942 10 K CA -0.548 55.730 56.287 -0.015 0.000 0.798 10 K CB 2.479 34.975 32.500 -0.007 0.000 1.267 10 K HN 0.098 nan 8.250 nan 0.000 0.434 11 G N 0.688 109.483 108.800 -0.007 0.000 2.975 11 G HA2 0.166 4.127 3.960 0.002 0.000 0.291 11 G HA3 0.166 4.127 3.960 0.002 0.000 0.291 11 G C -0.078 174.826 174.900 0.006 0.000 1.334 11 G CA -0.437 44.663 45.100 0.000 0.000 0.843 11 G HN 0.487 nan 8.290 nan 0.000 0.548 12 K N -0.437 119.970 120.400 0.011 0.000 2.103 12 K HA -0.098 4.223 4.320 0.002 0.000 0.207 12 K C 1.171 177.780 176.600 0.015 0.000 1.048 12 K CA 1.604 57.899 56.287 0.012 0.000 0.930 12 K CB -0.126 32.383 32.500 0.015 0.000 0.716 12 K HN 0.460 nan 8.250 nan 0.000 0.444 13 D N -0.111 120.302 120.400 0.022 0.000 2.363 13 D HA 0.021 4.662 4.640 0.002 0.000 0.226 13 D C 0.786 177.098 176.300 0.021 0.000 1.020 13 D CA 0.875 54.890 54.000 0.025 0.000 0.892 13 D CB 0.459 41.284 40.800 0.040 0.000 0.900 13 D HN 0.499 nan 8.370 nan 0.000 0.531 14 G N 0.375 109.183 108.800 0.013 0.000 2.378 14 G HA2 0.025 3.986 3.960 0.002 0.000 0.198 14 G HA3 0.025 3.986 3.960 0.002 0.000 0.198 14 G C -0.627 174.272 174.900 -0.001 0.000 1.223 14 G CA -0.293 44.811 45.100 0.006 0.000 1.088 14 G HN 0.344 nan 8.290 nan 0.000 0.530 15 A N -0.698 122.118 122.820 -0.007 0.000 2.322 15 A HA 0.730 5.050 4.320 0.002 0.000 0.269 15 A C 1.028 178.593 177.584 -0.031 0.000 1.094 15 A CA 0.794 52.816 52.037 -0.025 0.000 0.807 15 A CB 0.131 19.113 19.000 -0.031 0.000 1.047 15 A HN 2.079 nan 8.150 nan 0.000 0.487 16 M N -0.373 119.187 119.600 -0.066 0.000 3.616 16 M HA -0.140 4.340 4.480 0.002 0.000 0.163 16 M C -0.197 176.073 176.300 -0.051 0.000 1.444 16 M CA 0.688 55.933 55.300 -0.091 0.000 0.961 16 M CB -3.092 29.453 32.600 -0.090 0.000 1.306 16 M HN 1.327 nan 8.290 nan 0.000 0.505 17 V N -1.450 118.401 119.914 -0.105 0.000 3.074 17 V HA 0.889 5.010 4.120 0.002 0.000 0.314 17 V C -0.343 175.688 176.094 -0.105 0.000 1.117 17 V CA -1.169 61.123 62.300 -0.013 0.000 1.014 17 V CB 2.829 34.669 31.823 0.027 0.000 1.057 17 V HN 0.290 nan 8.190 nan 0.000 0.438 18 F N 0.442 120.416 119.950 0.040 0.000 2.421 18 F HA 0.691 5.219 4.527 0.001 0.000 0.337 18 F C 0.457 176.306 175.800 0.083 0.000 1.105 18 F CA -0.136 57.913 58.000 0.082 0.000 1.049 18 F CB 1.769 40.848 39.000 0.131 0.000 1.139 18 F HN 0.643 nan 8.300 nan 0.000 0.479 19 E N 4.781 125.140 120.200 0.266 0.000 2.265 19 E HA 0.305 4.656 4.350 0.002 0.000 0.262 19 E C -2.570 174.161 176.600 0.217 0.000 0.889 19 E CA -2.289 54.228 56.400 0.195 0.000 0.789 19 E CB 2.054 31.830 29.700 0.126 0.000 1.221 19 E HN 0.177 nan 8.360 nan 0.000 0.414 20 P HA 0.111 nan 4.420 nan 0.000 0.276 20 P C -0.189 177.199 177.300 0.147 0.000 1.244 20 P CA -0.095 63.079 63.100 0.124 0.000 0.801 20 P CB 1.450 33.194 31.700 0.073 0.000 1.006 21 A N 1.562 124.455 122.820 0.122 0.000 2.123 21 A HA 0.128 4.449 4.320 0.002 0.000 0.214 21 A C 0.852 178.462 177.584 0.043 0.000 1.152 21 A CA 0.828 52.934 52.037 0.116 0.000 0.728 21 A CB -0.554 18.512 19.000 0.110 0.000 0.814 21 A HN 0.651 nan 8.150 nan 0.000 0.464 22 S N -0.935 114.778 115.700 0.022 0.000 2.571 22 S HA 0.717 5.188 4.470 0.002 0.000 0.284 22 S C -1.192 173.377 174.600 -0.051 0.000 1.128 22 S CA -0.667 57.522 58.200 -0.019 0.000 0.970 22 S CB 1.663 64.853 63.200 -0.016 0.000 1.039 22 S HN 0.571 nan 8.310 nan 0.000 0.485 23 L N 1.623 122.782 121.223 -0.106 0.000 2.493 23 L HA 0.642 4.983 4.340 0.002 0.000 0.265 23 L C -1.028 175.692 176.870 -0.249 0.000 0.954 23 L CA -0.446 54.279 54.840 -0.192 0.000 0.844 23 L CB 2.142 44.050 42.059 -0.251 0.000 1.302 23 L HN 0.935 nan 8.230 nan 0.000 0.405 24 K N 4.404 124.646 120.400 -0.263 0.000 2.240 24 K HA 0.758 5.078 4.320 0.002 0.000 0.271 24 K C -0.974 175.405 176.600 -0.368 0.000 1.018 24 K CA -0.621 55.524 56.287 -0.236 0.000 0.874 24 K CB 1.255 33.676 32.500 -0.133 0.000 1.098 24 K HN 0.580 nan 8.250 nan 0.000 0.458 25 V N 0.237 119.938 119.914 -0.356 0.000 3.158 25 V HA 0.906 5.027 4.120 0.002 0.000 0.315 25 V C -0.569 175.461 176.094 -0.106 0.000 1.148 25 V CA -1.034 61.061 62.300 -0.342 0.000 1.042 25 V CB 1.401 32.991 31.823 -0.388 0.000 1.101 25 V HN 0.838 nan 8.190 nan 0.000 0.448 26 A N 0.994 123.825 122.820 0.017 0.000 2.281 26 A HA 0.933 5.254 4.320 0.002 0.000 0.329 26 A C -2.753 174.867 177.584 0.060 0.000 1.122 26 A CA -2.178 49.883 52.037 0.040 0.000 0.850 26 A CB 0.554 19.595 19.000 0.069 0.000 1.207 26 A HN 0.806 nan 8.150 nan 0.000 0.495 27 P HA 0.261 nan 4.420 nan 0.000 0.263 27 P C 0.916 178.268 177.300 0.087 0.000 1.195 27 P CA 2.107 65.258 63.100 0.086 0.000 0.762 27 P CB 0.586 32.330 31.700 0.073 0.000 0.799 28 G N 2.084 110.946 108.800 0.103 0.000 2.213 28 G HA2 -0.188 3.773 3.960 0.002 0.000 0.236 28 G HA3 -0.188 3.773 3.960 0.002 0.000 0.236 28 G C 0.083 175.039 174.900 0.093 0.000 0.991 28 G CA -0.320 44.828 45.100 0.080 0.000 0.629 28 G HN 0.476 nan 8.290 nan 0.000 0.517 29 D N 0.855 121.338 120.400 0.138 0.000 2.357 29 D HA 0.544 5.185 4.640 0.002 0.000 0.242 29 D C 0.401 176.821 176.300 0.199 0.000 1.153 29 D CA 0.699 54.808 54.000 0.182 0.000 0.918 29 D CB 0.939 41.908 40.800 0.281 0.000 1.181 29 D HN 0.066 nan 8.370 nan 0.000 0.435 30 T N 0.565 115.222 114.554 0.172 0.000 2.807 30 T HA 0.485 4.836 4.350 0.002 0.000 0.279 30 T C -0.428 174.364 174.700 0.153 0.000 0.993 30 T CA -0.585 61.573 62.100 0.097 0.000 0.970 30 T CB 1.274 70.140 68.868 -0.003 0.000 0.950 30 T HN -0.034 nan 8.240 nan 0.000 0.441 31 V N 3.208 123.186 119.914 0.106 0.000 2.604 31 V HA 0.519 4.640 4.120 0.002 0.000 0.305 31 V C 0.077 176.057 176.094 -0.190 0.000 1.043 31 V CA -0.748 61.545 62.300 -0.012 0.000 0.888 31 V CB 2.209 34.014 31.823 -0.029 0.000 0.995 31 V HN 0.927 nan 8.190 nan 0.000 0.429 32 T N 5.310 119.720 114.554 -0.240 0.000 2.772 32 T HA 0.565 4.916 4.350 0.002 0.000 0.288 32 T C -0.583 173.955 174.700 -0.269 0.000 0.994 32 T CA -0.030 61.963 62.100 -0.178 0.000 0.951 32 T CB 0.213 69.014 68.868 -0.111 0.000 0.933 32 T HN 0.293 nan 8.240 nan 0.000 0.447 33 F N 3.469 123.470 119.950 0.085 0.000 2.424 33 F HA 0.501 5.028 4.527 0.001 0.000 0.356 33 F C 0.465 176.304 175.800 0.065 0.000 1.110 33 F CA -0.856 57.221 58.000 0.128 0.000 1.161 33 F CB 0.495 39.662 39.000 0.278 0.000 1.115 33 F HN 0.359 nan 8.300 nan 0.000 0.507 34 I N 5.942 126.557 120.570 0.076 0.000 2.382 34 I HA 0.298 4.469 4.170 0.002 0.000 0.286 34 I C -2.437 173.744 176.117 0.106 0.000 1.002 34 I CA -2.280 59.048 61.300 0.046 0.000 1.135 34 I CB 1.833 39.763 38.000 -0.117 0.000 1.288 34 I HN 0.293 nan 8.210 nan 0.000 0.448 35 P HA 0.146 nan 4.420 nan 0.000 0.273 35 P C 0.484 177.881 177.300 0.161 0.000 1.319 35 P CA -0.058 63.137 63.100 0.158 0.000 0.885 35 P CB 0.727 32.532 31.700 0.176 0.000 1.015 36 T N 0.465 115.120 114.554 0.168 0.000 2.812 36 T HA -0.022 4.328 4.350 0.002 0.000 0.264 36 T C 0.666 175.443 174.700 0.127 0.000 1.042 36 T CA 1.305 63.497 62.100 0.154 0.000 1.140 36 T CB -0.186 68.768 68.868 0.144 0.000 0.870 36 T HN 0.379 nan 8.240 nan 0.000 0.445 37 D N 0.840 121.343 120.400 0.171 0.000 2.272 37 D HA 0.429 5.070 4.640 0.002 0.000 0.247 37 D C -0.153 176.271 176.300 0.207 0.000 0.990 37 D CA -0.535 53.574 54.000 0.182 0.000 0.931 37 D CB 1.319 42.257 40.800 0.230 0.000 1.195 37 D HN -0.105 nan 8.370 nan 0.000 0.477 38 K N -0.615 119.825 120.400 0.066 0.000 2.168 38 K HA 0.488 4.809 4.320 0.002 0.000 0.258 38 K C 0.944 177.419 176.600 -0.209 0.000 1.010 38 K CA 0.113 56.392 56.287 -0.015 0.000 0.929 38 K CB 0.631 33.120 32.500 -0.018 0.000 0.998 38 K HN 0.632 nan 8.250 nan 0.000 0.479 39 G N 0.896 109.583 108.800 -0.188 0.000 2.176 39 G HA2 -0.180 3.781 3.960 0.002 0.000 0.232 39 G HA3 -0.180 3.781 3.960 0.002 0.000 0.232 39 G C -0.211 174.499 174.900 -0.316 0.000 0.986 39 G CA -0.226 44.716 45.100 -0.265 0.000 0.643 39 G HN 0.582 nan 8.290 nan 0.000 0.522 40 H N 0.617 119.711 119.070 0.040 0.000 2.651 40 H HA 0.712 5.270 4.556 0.003 0.000 0.353 40 H C 0.466 175.788 175.328 -0.010 0.000 1.178 40 H CA 0.170 56.227 56.048 0.015 0.000 1.224 40 H CB 1.870 31.625 29.762 -0.013 0.000 1.702 40 H HN 0.538 nan 8.280 nan 0.000 0.550 41 N N -0.464 118.304 118.700 0.113 0.000 3.316 41 N HA 0.362 5.103 4.740 0.002 0.000 0.300 41 N C -1.659 173.892 175.510 0.068 0.000 1.567 41 N CA -0.688 52.387 53.050 0.042 0.000 0.821 41 N CB 2.010 40.480 38.487 -0.029 0.000 1.748 41 N HN 0.371 nan 8.380 nan 0.000 0.603 42 V N -0.949 118.954 119.914 -0.018 0.000 2.760 42 V HA 0.638 4.758 4.120 0.002 0.000 0.309 42 V C -1.355 174.665 176.094 -0.124 0.000 1.077 42 V CA -0.379 61.907 62.300 -0.025 0.000 0.910 42 V CB 1.577 33.245 31.823 -0.258 0.000 1.008 42 V HN 0.909 nan 8.190 nan 0.000 0.424 43 E N 2.846 122.941 120.200 -0.175 0.000 2.366 43 E HA 0.554 4.905 4.350 0.002 0.000 0.278 43 E C -0.817 175.504 176.600 -0.466 0.000 0.923 43 E CA -0.587 55.635 56.400 -0.296 0.000 0.761 43 E CB 2.296 31.860 29.700 -0.228 0.000 1.231 43 E HN 0.852 nan 8.360 nan 0.000 0.443 44 T N 1.030 115.175 114.554 -0.681 0.000 2.918 44 T HA 0.384 4.735 4.350 0.002 0.000 0.302 44 T C 0.674 175.162 174.700 -0.353 0.000 1.045 44 T CA -0.470 61.292 62.100 -0.564 0.000 1.114 44 T CB 0.307 68.824 68.868 -0.586 0.000 0.965 44 T HN 0.328 nan 8.240 nan 0.000 0.540 45 I N 2.104 122.508 120.570 -0.276 0.000 2.441 45 I HA 0.191 4.361 4.170 0.002 0.000 0.287 45 I C 0.983 177.000 176.117 -0.167 0.000 1.049 45 I CA -0.775 60.377 61.300 -0.248 0.000 1.381 45 I CB 0.770 38.655 38.000 -0.191 0.000 1.409 45 I HN 0.580 nan 8.210 nan 0.000 0.523 46 K N 4.439 124.753 120.400 -0.144 0.000 2.491 46 K HA 0.078 4.399 4.320 0.002 0.000 0.279 46 K C 1.069 177.631 176.600 -0.064 0.000 1.026 46 K CA 1.015 57.247 56.287 -0.091 0.000 1.070 46 K CB 0.157 32.623 32.500 -0.056 0.000 0.887 46 K HN 0.998 nan 8.250 nan 0.000 0.481 47 G N 3.018 111.779 108.800 -0.065 0.000 2.184 47 G HA2 -0.291 3.670 3.960 0.002 0.000 0.264 47 G HA3 -0.291 3.670 3.960 0.002 0.000 0.264 47 G C 0.339 175.196 174.900 -0.071 0.000 0.975 47 G CA 0.291 45.357 45.100 -0.057 0.000 0.642 47 G HN 0.612 nan 8.290 nan 0.000 0.536 48 M N 0.614 120.159 119.600 -0.091 0.000 2.876 48 M HA 0.444 4.925 4.480 0.002 0.000 0.367 48 M C 0.253 176.458 176.300 -0.159 0.000 1.242 48 M CA -0.053 55.186 55.300 -0.101 0.000 0.889 48 M CB 0.361 32.919 32.600 -0.072 0.000 1.353 48 M HN 0.436 nan 8.290 nan 0.000 0.511 49 I N -2.753 117.697 120.570 -0.201 0.000 2.647 49 I HA 0.770 4.941 4.170 0.002 0.000 0.295 49 I C -2.879 173.041 176.117 -0.328 0.000 1.078 49 I CA -2.384 58.706 61.300 -0.349 0.000 1.048 49 I CB 1.898 39.772 38.000 -0.210 0.000 1.239 49 I HN -0.107 nan 8.210 nan 0.000 0.421 50 P HA 0.174 nan 4.420 nan 0.000 0.272 50 P C -1.141 176.083 177.300 -0.126 0.000 1.240 50 P CA -0.133 62.814 63.100 -0.254 0.000 0.791 50 P CB 0.400 31.948 31.700 -0.253 0.000 0.978 51 D N 0.019 120.376 120.400 -0.071 0.000 2.424 51 D HA 0.307 4.948 4.640 0.002 0.000 0.244 51 D C 1.566 177.865 176.300 -0.002 0.000 1.134 51 D CA 1.423 55.405 54.000 -0.031 0.000 0.881 51 D CB 0.233 41.020 40.800 -0.021 0.000 1.191 51 D HN 0.673 nan 8.370 nan 0.000 0.445 52 G N 1.213 110.022 108.800 0.014 0.000 2.258 52 G HA2 -0.202 3.759 3.960 0.002 0.000 0.233 52 G HA3 -0.202 3.759 3.960 0.002 0.000 0.233 52 G C 0.534 175.479 174.900 0.074 0.000 1.006 52 G CA 0.226 45.350 45.100 0.041 0.000 0.620 52 G HN 0.858 nan 8.290 nan 0.000 0.511 53 A N 0.387 123.260 122.820 0.089 0.000 2.351 53 A HA 0.622 4.943 4.320 0.002 0.000 0.257 53 A C 0.342 178.014 177.584 0.146 0.000 1.087 53 A CA 0.087 52.232 52.037 0.180 0.000 0.798 53 A CB 0.415 19.550 19.000 0.225 0.000 1.033 53 A HN 0.290 nan 8.150 nan 0.000 0.488 54 E N 0.367 120.682 120.200 0.191 0.000 2.231 54 E HA 0.490 4.841 4.350 0.002 0.000 0.277 54 E C 0.172 176.882 176.600 0.182 0.000 0.999 54 E CA -0.235 56.254 56.400 0.148 0.000 0.827 54 E CB 1.901 31.681 29.700 0.134 0.000 1.101 54 E HN 0.757 nan 8.360 nan 0.000 0.393 55 A N 2.752 125.622 122.820 0.085 0.000 2.346 55 A HA 0.522 4.843 4.320 0.002 0.000 0.252 55 A C -0.398 177.245 177.584 0.098 0.000 1.089 55 A CA -0.120 51.915 52.037 -0.003 0.000 0.797 55 A CB 0.021 18.975 19.000 -0.076 0.000 1.047 55 A HN 0.504 nan 8.150 nan 0.000 0.494 56 F N -1.614 118.343 119.950 0.013 0.000 2.626 56 F HA 0.819 5.346 4.527 0.001 0.000 0.311 56 F C -0.701 175.038 175.800 -0.101 0.000 1.088 56 F CA -1.235 56.761 58.000 -0.007 0.000 0.949 56 F CB 1.896 40.937 39.000 0.068 0.000 1.322 56 F HN 0.582 nan 8.300 nan 0.000 0.461 57 K N 1.950 122.405 120.400 0.092 0.000 2.619 57 K HA 0.484 4.805 4.320 0.002 0.000 0.251 57 K C -1.244 175.218 176.600 -0.229 0.000 0.987 57 K CA -0.424 55.810 56.287 -0.089 0.000 0.844 57 K CB 1.784 34.231 32.500 -0.088 0.000 1.237 57 K HN 1.070 nan 8.250 nan 0.000 0.447 58 S N 2.997 118.421 115.700 -0.459 0.000 2.652 58 S HA 0.448 4.919 4.470 0.002 0.000 0.270 58 S C -0.118 174.352 174.600 -0.217 0.000 1.243 58 S CA -0.795 57.046 58.200 -0.598 0.000 0.999 58 S CB 1.054 63.736 63.200 -0.864 0.000 0.973 58 S HN 0.470 nan 8.310 nan 0.000 0.544 59 K N 1.004 121.337 120.400 -0.112 0.000 2.154 59 K HA 0.352 4.673 4.320 0.002 0.000 0.264 59 K C 0.263 176.848 176.600 -0.026 0.000 1.008 59 K CA -0.638 55.623 56.287 -0.044 0.000 0.937 59 K CB 0.368 32.868 32.500 -0.001 0.000 1.002 59 K HN 0.603 nan 8.250 nan 0.000 0.469 60 I N 3.121 123.678 120.570 -0.022 0.000 2.775 60 I HA -0.179 3.992 4.170 0.002 0.000 0.290 60 I C 0.865 176.989 176.117 0.012 0.000 1.203 60 I CA 0.733 62.026 61.300 -0.012 0.000 1.433 60 I CB -0.378 37.603 38.000 -0.031 0.000 1.354 60 I HN 0.663 nan 8.210 nan 0.000 0.579 61 N N 2.315 121.035 118.700 0.034 0.000 2.965 61 N HA -0.200 4.541 4.740 0.002 0.000 0.232 61 N C 0.340 175.893 175.510 0.071 0.000 0.913 61 N CA 1.007 54.087 53.050 0.051 0.000 0.981 61 N CB -0.776 37.730 38.487 0.031 0.000 1.077 61 N HN 0.762 nan 8.380 nan 0.000 0.589 62 E N 0.928 121.177 120.200 0.082 0.000 2.266 62 E HA 0.214 4.565 4.350 0.002 0.000 0.277 62 E C -0.368 176.327 176.600 0.158 0.000 1.018 62 E CA -0.373 56.094 56.400 0.111 0.000 0.840 62 E CB 0.582 30.354 29.700 0.120 0.000 1.082 62 E HN 0.142 nan 8.360 nan 0.000 0.395 63 N N 3.415 122.200 118.700 0.142 0.000 2.420 63 N HA -0.005 4.736 4.740 0.002 0.000 0.262 63 N C -1.348 174.289 175.510 0.213 0.000 1.144 63 N CA 0.108 53.248 53.050 0.149 0.000 0.952 63 N CB 0.414 38.949 38.487 0.081 0.000 1.081 63 N HN 0.355 nan 8.380 nan 0.000 0.480 64 Y N 3.203 123.569 120.300 0.110 0.000 2.342 64 Y HA 0.180 4.730 4.550 0.001 0.000 0.338 64 Y C -0.152 175.804 175.900 0.093 0.000 0.965 64 Y CA -0.692 57.466 58.100 0.097 0.000 1.159 64 Y CB 0.612 39.147 38.460 0.126 0.000 1.157 64 Y HN 0.268 nan 8.280 nan 0.000 0.486 65 K N 6.082 126.215 120.400 -0.445 0.000 2.211 65 K HA 0.590 4.911 4.320 0.002 0.000 0.275 65 K C -1.774 174.474 176.600 -0.587 0.000 1.024 65 K CA -0.590 55.478 56.287 -0.366 0.000 0.887 65 K CB 1.188 33.533 32.500 -0.259 0.000 1.084 65 K HN 0.551 nan 8.250 nan 0.000 0.463 66 V N 3.359 123.010 119.914 -0.437 0.000 2.656 66 V HA 0.439 4.560 4.120 0.002 0.000 0.307 66 V C -1.126 174.672 176.094 -0.494 0.000 1.051 66 V CA -0.313 61.609 62.300 -0.630 0.000 0.893 66 V CB 2.178 33.410 31.823 -0.985 0.000 0.999 66 V HN 0.830 nan 8.190 nan 0.000 0.426 67 T N 7.731 122.020 114.554 -0.442 0.000 2.743 67 T HA 0.527 4.878 4.350 0.002 0.000 0.292 67 T C -0.631 173.878 174.700 -0.318 0.000 0.972 67 T CA 0.210 62.166 62.100 -0.239 0.000 0.967 67 T CB 0.279 69.063 68.868 -0.140 0.000 0.926 67 T HN 0.469 nan 8.240 nan 0.000 0.459 68 F N 2.981 122.873 119.950 -0.098 0.000 2.424 68 F HA 0.259 4.789 4.527 0.004 0.000 0.356 68 F C 1.941 177.729 175.800 -0.021 0.000 1.110 68 F CA -0.437 57.492 58.000 -0.118 0.000 1.161 68 F CB 1.131 40.009 39.000 -0.204 0.000 1.115 68 F HN 0.668 nan 8.300 nan 0.000 0.507 69 T N 0.475 115.125 114.554 0.161 0.000 2.990 69 T HA 0.339 4.690 4.350 0.002 0.000 0.237 69 T C 0.964 175.780 174.700 0.194 0.000 1.009 69 T CA 0.348 62.534 62.100 0.145 0.000 1.195 69 T CB -0.368 68.555 68.868 0.091 0.000 0.885 69 T HN 0.493 nan 8.240 nan 0.000 0.424 70 A N 4.573 127.548 122.820 0.259 0.000 2.450 70 A HA 0.580 4.901 4.320 0.002 0.000 0.255 70 A C -2.207 175.550 177.584 0.288 0.000 1.096 70 A CA -1.484 50.692 52.037 0.232 0.000 0.778 70 A CB -0.245 18.878 19.000 0.205 0.000 1.031 70 A HN 0.488 nan 8.150 nan 0.000 0.494 71 P HA 0.528 nan 4.420 nan 0.000 0.274 71 P C 0.454 177.821 177.300 0.111 0.000 1.237 71 P CA 0.776 63.968 63.100 0.154 0.000 0.793 71 P CB 1.206 32.957 31.700 0.085 0.000 0.977 72 G N -0.558 108.298 108.800 0.094 0.000 2.315 72 G HA2 0.118 4.079 3.960 0.002 0.000 0.296 72 G HA3 0.118 4.079 3.960 0.002 0.000 0.296 72 G C -1.716 173.196 174.900 0.021 0.000 1.289 72 G CA -0.667 44.433 45.100 0.000 0.000 0.996 72 G HN 0.435 nan 8.290 nan 0.000 0.487 73 V N 0.570 120.442 119.914 -0.070 0.000 2.427 73 V HA 0.635 4.756 4.120 0.002 0.000 0.286 73 V C -0.910 175.095 176.094 -0.148 0.000 1.034 73 V CA -0.512 61.770 62.300 -0.029 0.000 0.893 73 V CB 1.198 32.996 31.823 -0.041 0.000 0.982 73 V HN 0.586 nan 8.190 nan 0.000 0.452 74 Y N 2.159 122.430 120.300 -0.048 0.000 2.328 74 Y HA 0.656 5.206 4.550 0.000 0.000 0.337 74 Y C 0.777 176.645 175.900 -0.055 0.000 0.966 74 Y CA -0.667 57.424 58.100 -0.016 0.000 1.136 74 Y CB 1.875 40.387 38.460 0.087 0.000 1.170 74 Y HN 0.703 nan 8.280 nan 0.000 0.470 75 G N 2.494 111.311 108.800 0.030 0.000 2.325 75 G HA2 0.533 4.494 3.960 0.002 0.000 0.298 75 G HA3 0.533 4.494 3.960 0.002 0.000 0.298 75 G C -0.834 174.011 174.900 -0.092 0.000 1.134 75 G CA -0.599 44.481 45.100 -0.032 0.000 0.876 75 G HN 0.615 nan 8.290 nan 0.000 0.452 76 V N 0.286 120.105 119.914 -0.158 0.000 2.769 76 V HA 0.973 5.094 4.120 0.002 0.000 0.312 76 V C -0.460 175.441 176.094 -0.322 0.000 1.061 76 V CA -1.229 60.901 62.300 -0.284 0.000 0.931 76 V CB 1.641 33.254 31.823 -0.350 0.000 1.010 76 V HN 1.028 nan 8.190 nan 0.000 0.433 77 K N 2.162 122.418 120.400 -0.240 0.000 2.495 77 K HA 0.762 5.083 4.320 0.002 0.000 0.268 77 K C -1.213 175.511 176.600 0.207 0.000 1.008 77 K CA -0.637 55.644 56.287 -0.010 0.000 0.882 77 K CB 1.800 34.153 32.500 -0.244 0.000 1.443 77 K HN 0.845 nan 8.250 nan 0.000 0.447 78 C N 2.028 121.559 119.300 0.384 0.000 2.307 78 C HA 0.323 4.784 4.460 0.002 0.000 0.340 78 C C 1.489 176.547 174.990 0.113 0.000 1.275 78 C CA -0.048 59.120 59.018 0.250 0.000 1.811 78 C CB -0.019 27.856 27.740 0.225 0.000 2.372 78 C HN 0.911 nan 8.230 nan 0.000 0.531 79 T N 6.236 120.795 114.554 0.009 0.000 2.580 79 T HA -0.099 4.252 4.350 0.002 0.000 0.265 79 T C -0.628 174.056 174.700 -0.027 0.000 1.063 79 T CA 2.603 64.681 62.100 -0.037 0.000 1.170 79 T CB -1.150 67.677 68.868 -0.068 0.000 0.863 79 T HN 0.797 nan 8.240 nan 0.000 0.418 80 P HA -0.081 nan 4.420 nan 0.000 0.217 80 P C 0.546 177.684 177.300 -0.269 0.000 1.150 80 P CA 1.482 64.413 63.100 -0.282 0.000 0.832 80 P CB -0.242 31.160 31.700 -0.496 0.000 0.787 81 H N -3.282 115.870 119.070 0.138 0.000 2.505 81 H HA 0.111 4.667 4.556 0.001 0.000 0.289 81 H C 1.438 176.885 175.328 0.200 0.000 1.052 81 H CA -0.455 55.681 56.048 0.148 0.000 1.156 81 H CB -0.242 29.611 29.762 0.152 0.000 1.507 81 H HN -0.001 nan 8.280 nan 0.000 0.548 82 Y N 1.453 121.830 120.300 0.128 0.000 2.165 82 Y HA -0.148 4.403 4.550 0.001 0.000 0.286 82 Y C 2.357 178.307 175.900 0.084 0.000 1.155 82 Y CA 1.734 59.895 58.100 0.102 0.000 1.164 82 Y CB -0.618 37.874 38.460 0.053 0.000 0.978 82 Y HN 0.223 nan 8.280 nan 0.000 0.513 83 G N -0.166 108.635 108.800 0.003 0.000 2.448 83 G HA2 -0.233 3.728 3.960 0.002 0.000 0.219 83 G HA3 -0.233 3.728 3.960 0.002 0.000 0.219 83 G C 1.438 176.316 174.900 -0.038 0.000 1.127 83 G CA 0.964 46.000 45.100 -0.106 0.000 0.766 83 G HN 0.476 nan 8.290 nan 0.000 0.552 84 M N 0.232 119.865 119.600 0.055 0.000 2.561 84 M HA 0.261 4.742 4.480 0.002 0.000 0.238 84 M C 1.657 177.994 176.300 0.063 0.000 1.131 84 M CA 0.632 55.969 55.300 0.062 0.000 1.046 84 M CB 0.554 33.210 32.600 0.094 0.000 1.532 84 M HN 0.286 nan 8.290 nan 0.000 0.497 85 G N 1.806 110.647 108.800 0.068 0.000 2.132 85 G HA2 -0.273 3.688 3.960 0.002 0.000 0.234 85 G HA3 -0.273 3.688 3.960 0.002 0.000 0.234 85 G C 0.080 175.090 174.900 0.183 0.000 0.989 85 G CA -0.142 45.014 45.100 0.093 0.000 0.676 85 G HN 0.510 nan 8.290 nan 0.000 0.522 86 M N 1.403 121.158 119.600 0.258 0.000 2.383 86 M HA 0.525 5.006 4.480 0.002 0.000 0.337 86 M C 0.360 176.969 176.300 0.515 0.000 1.422 86 M CA -0.344 55.155 55.300 0.332 0.000 1.333 86 M CB 0.241 33.008 32.600 0.277 0.000 1.488 86 M HN 0.693 nan 8.290 nan 0.000 0.454 87 V N 1.746 121.932 119.914 0.453 0.000 3.114 87 V HA 1.100 5.221 4.120 0.002 0.000 0.308 87 V C -0.495 175.607 176.094 0.013 0.000 1.168 87 V CA -0.434 61.983 62.300 0.196 0.000 1.015 87 V CB 1.487 33.410 31.823 0.166 0.000 1.050 87 V HN 0.744 nan 8.190 nan 0.000 0.433 88 G N 0.292 108.910 108.800 -0.303 0.000 2.708 88 G HA2 0.710 4.671 3.960 0.002 0.000 0.289 88 G HA3 0.710 4.671 3.960 0.002 0.000 0.289 88 G C -1.934 172.874 174.900 -0.153 0.000 1.416 88 G CA -0.744 44.222 45.100 -0.222 0.000 0.829 88 G HN 1.223 nan 8.290 nan 0.000 0.480 89 V N -0.108 119.762 119.914 -0.074 0.000 2.638 89 V HA 0.584 4.705 4.120 0.002 0.000 0.306 89 V C -0.629 175.432 176.094 -0.055 0.000 1.052 89 V CA -0.640 61.633 62.300 -0.045 0.000 0.885 89 V CB 1.943 33.748 31.823 -0.029 0.000 0.999 89 V HN 0.621 nan 8.190 nan 0.000 0.424 90 V N 4.689 124.568 119.914 -0.058 0.000 2.350 90 V HA 0.439 4.560 4.120 0.002 0.000 0.285 90 V C -0.146 175.860 176.094 -0.146 0.000 1.014 90 V CA -0.511 61.679 62.300 -0.183 0.000 0.831 90 V CB 1.478 33.048 31.823 -0.420 0.000 1.000 90 V HN 0.931 nan 8.190 nan 0.000 0.433 91 Q N 3.861 123.566 119.800 -0.158 0.000 2.278 91 Q HA 0.565 4.906 4.340 0.002 0.000 0.257 91 Q C -1.372 174.544 176.000 -0.139 0.000 0.928 91 Q CA -0.450 55.299 55.803 -0.089 0.000 0.932 91 Q CB 1.873 30.569 28.738 -0.070 0.000 1.221 91 Q HN 0.595 nan 8.270 nan 0.000 0.434 92 V N 4.891 124.773 119.914 -0.052 0.000 2.311 92 V HA 0.614 4.735 4.120 0.002 0.000 0.275 92 V C 0.545 176.648 176.094 0.016 0.000 1.022 92 V CA 0.439 62.712 62.300 -0.045 0.000 0.830 92 V CB 0.143 32.000 31.823 0.056 0.000 1.012 92 V HN 1.063 nan 8.190 nan 0.000 0.452 93 G N 4.755 113.549 108.800 -0.010 0.000 2.796 93 G HA2 -0.140 3.821 3.960 0.002 0.000 0.571 93 G HA3 -0.140 3.821 3.960 0.002 0.000 0.571 93 G C -0.784 174.116 174.900 -0.000 0.000 1.370 93 G CA -0.604 44.501 45.100 0.008 0.000 0.856 93 G HN 0.591 nan 8.290 nan 0.000 0.538 94 D N 0.556 120.959 120.400 0.005 0.000 2.283 94 D HA 0.569 5.210 4.640 0.002 0.000 0.248 94 D C 1.032 177.333 176.300 0.002 0.000 1.072 94 D CA 1.125 55.126 54.000 0.001 0.000 0.929 94 D CB 1.203 42.006 40.800 0.004 0.000 1.182 94 D HN 1.914 nan 8.370 nan 0.000 0.433 95 A N 1.715 124.533 122.820 -0.002 0.000 2.362 95 A HA -0.122 4.199 4.320 0.002 0.000 0.290 95 A C -1.926 175.656 177.584 -0.004 0.000 1.441 95 A CA -0.441 51.594 52.037 -0.003 0.000 0.743 95 A CB -1.701 17.299 19.000 -0.001 0.000 1.125 95 A HN 0.375 nan 8.150 nan 0.000 0.378 96 P HA 0.319 nan 4.420 nan 0.000 0.262 96 P C 0.954 178.244 177.300 -0.017 0.000 1.199 96 P CA 0.728 63.821 63.100 -0.011 0.000 0.763 96 P CB 1.003 32.693 31.700 -0.017 0.000 0.790 97 A N 4.368 127.178 122.820 -0.017 0.000 2.014 97 A HA -0.160 4.161 4.320 0.002 0.000 0.218 97 A C 1.599 179.166 177.584 -0.029 0.000 1.163 97 A CA 1.363 53.389 52.037 -0.019 0.000 0.652 97 A CB -1.057 17.934 19.000 -0.014 0.000 0.808 97 A HN 0.756 nan 8.150 nan 0.000 0.449 98 N N -0.348 118.326 118.700 -0.044 0.000 2.314 98 N HA 0.126 4.866 4.740 0.002 0.000 0.200 98 N C 1.381 176.861 175.510 -0.050 0.000 1.135 98 N CA -0.078 52.939 53.050 -0.055 0.000 0.835 98 N CB 0.042 38.477 38.487 -0.087 0.000 0.989 98 N HN 0.317 nan 8.380 nan 0.000 0.478 99 L N 0.643 121.843 121.223 -0.038 0.000 2.043 99 L HA -0.171 4.170 4.340 0.002 0.000 0.212 99 L C 1.504 178.357 176.870 -0.027 0.000 1.075 99 L CA 2.072 56.893 54.840 -0.032 0.000 0.752 99 L CB -0.330 41.715 42.059 -0.024 0.000 0.891 99 L HN 0.254 nan 8.230 nan 0.000 0.432 100 E N -0.018 120.168 120.200 -0.024 0.000 2.106 100 E HA -0.098 4.253 4.350 0.002 0.000 0.192 100 E C 2.151 178.738 176.600 -0.022 0.000 0.984 100 E CA 1.362 57.750 56.400 -0.020 0.000 0.806 100 E CB -0.217 29.473 29.700 -0.016 0.000 0.750 100 E HN 0.598 nan 8.360 nan 0.000 0.458 101 A N 0.374 123.177 122.820 -0.028 0.000 1.969 101 A HA -0.120 4.201 4.320 0.002 0.000 0.218 101 A C 2.382 179.946 177.584 -0.033 0.000 1.169 101 A CA 1.483 53.502 52.037 -0.030 0.000 0.635 101 A CB -0.738 18.239 19.000 -0.038 0.000 0.810 101 A HN 0.251 nan 8.150 nan 0.000 0.445 102 V N -2.260 117.630 119.914 -0.039 0.000 2.667 102 V HA -0.102 4.019 4.120 0.002 0.000 0.252 102 V C 1.892 177.973 176.094 -0.022 0.000 1.065 102 V CA 2.200 64.478 62.300 -0.037 0.000 1.083 102 V CB -0.740 31.054 31.823 -0.048 0.000 0.692 102 V HN 0.452 nan 8.190 nan 0.000 0.468 103 K N 1.144 121.533 120.400 -0.018 0.000 2.148 103 K HA 0.059 4.380 4.320 0.002 0.000 0.204 103 K C 2.085 178.680 176.600 -0.008 0.000 1.050 103 K CA 1.349 57.629 56.287 -0.011 0.000 0.942 103 K CB -0.483 32.010 32.500 -0.012 0.000 0.724 103 K HN 0.636 nan 8.250 nan 0.000 0.446 104 G N 0.399 109.193 108.800 -0.010 0.000 2.777 104 G HA2 0.112 4.073 3.960 0.002 0.000 0.211 104 G HA3 0.112 4.073 3.960 0.002 0.000 0.211 104 G C 0.283 175.179 174.900 -0.006 0.000 1.149 104 G CA 0.109 45.203 45.100 -0.008 0.000 0.785 104 G HN 0.293 nan 8.290 nan 0.000 0.536 105 A N 0.768 123.585 122.820 -0.006 0.000 2.498 105 A HA 0.456 4.777 4.320 0.002 0.000 0.239 105 A C 0.347 177.938 177.584 0.012 0.000 1.068 105 A CA 0.037 52.075 52.037 0.000 0.000 0.766 105 A CB 0.408 19.406 19.000 -0.003 0.000 1.003 105 A HN 0.110 nan 8.150 nan 0.000 0.497 106 K N 2.793 123.204 120.400 0.018 0.000 2.258 106 K HA 0.303 4.624 4.320 0.002 0.000 0.284 106 K C -0.578 176.046 176.600 0.040 0.000 1.051 106 K CA -0.156 56.143 56.287 0.020 0.000 0.923 106 K CB 0.778 33.286 32.500 0.014 0.000 1.046 106 K HN 0.759 nan 8.250 nan 0.000 0.474 107 N N 2.294 121.007 118.700 0.021 0.000 2.455 107 N HA 0.427 5.168 4.740 0.002 0.000 0.278 107 N C -2.647 172.802 175.510 -0.101 0.000 1.291 107 N CA -1.450 51.605 53.050 0.008 0.000 0.780 107 N CB 1.970 40.483 38.487 0.042 0.000 1.520 107 N HN 0.246 nan 8.380 nan 0.000 0.486 108 P HA 0.037 nan 4.420 nan 0.000 0.267 108 P C 0.685 177.898 177.300 -0.146 0.000 1.200 108 P CA 0.017 62.983 63.100 -0.222 0.000 0.772 108 P CB 1.160 32.643 31.700 -0.362 0.000 0.855 109 K N 2.673 123.019 120.400 -0.090 0.000 2.052 109 K HA -0.255 4.066 4.320 0.002 0.000 0.215 109 K C 1.657 178.229 176.600 -0.047 0.000 1.053 109 K CA 2.192 58.446 56.287 -0.056 0.000 0.934 109 K CB -0.227 32.249 32.500 -0.040 0.000 0.717 109 K HN 0.273 nan 8.250 nan 0.000 0.450 110 K N -0.545 119.823 120.400 -0.054 0.000 2.148 110 K HA -0.030 4.291 4.320 0.002 0.000 0.204 110 K C 2.077 178.667 176.600 -0.016 0.000 1.050 110 K CA 1.097 57.367 56.287 -0.028 0.000 0.942 110 K CB -0.111 32.377 32.500 -0.020 0.000 0.724 110 K HN 0.301 nan 8.250 nan 0.000 0.446 111 A N 0.889 123.677 122.820 -0.054 0.000 1.898 111 A HA -0.224 4.097 4.320 0.002 0.000 0.216 111 A C 2.160 179.750 177.584 0.011 0.000 1.181 111 A CA 1.461 53.491 52.037 -0.011 0.000 0.620 111 A CB -0.476 18.468 19.000 -0.093 0.000 0.819 111 A HN 0.209 nan 8.150 nan 0.000 0.442 112 Q N 0.213 120.003 119.800 -0.016 0.000 2.096 112 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 112 Q C 1.814 177.818 176.000 0.007 0.000 0.982 112 Q CA 2.259 58.062 55.803 0.000 0.000 0.850 112 Q CB -0.348 28.383 28.738 -0.012 0.000 0.901 112 Q HN 0.778 nan 8.270 nan 0.000 0.422 113 E N -0.492 119.710 120.200 0.003 0.000 2.085 113 E HA -0.214 4.137 4.350 0.002 0.000 0.194 113 E C 2.150 178.761 176.600 0.018 0.000 0.994 113 E CA 1.272 57.677 56.400 0.008 0.000 0.801 113 E CB -0.129 29.574 29.700 0.006 0.000 0.743 113 E HN 0.300 nan 8.360 nan 0.000 0.453 114 R N 0.281 120.798 120.500 0.029 0.000 2.090 114 R HA -0.008 4.333 4.340 0.002 0.000 0.228 114 R C 2.445 178.769 176.300 0.039 0.000 1.110 114 R CA 0.643 56.768 56.100 0.042 0.000 0.973 114 R CB -0.164 30.175 30.300 0.064 0.000 0.869 114 R HN 0.153 nan 8.270 nan 0.000 0.440 115 L N 0.664 121.910 121.223 0.037 0.000 2.093 115 L HA -0.171 4.170 4.340 0.002 0.000 0.208 115 L C 1.596 178.476 176.870 0.016 0.000 1.085 115 L CA 1.065 55.922 54.840 0.028 0.000 0.755 115 L CB -0.292 41.787 42.059 0.032 0.000 0.904 115 L HN 0.119 nan 8.230 nan 0.000 0.435 116 D N 0.099 120.507 120.400 0.014 0.000 2.144 116 D HA -0.129 4.512 4.640 0.002 0.000 0.200 116 D C 2.236 178.540 176.300 0.008 0.000 0.978 116 D CA 1.399 55.404 54.000 0.008 0.000 0.833 116 D CB -0.017 40.787 40.800 0.006 0.000 0.961 116 D HN 0.299 nan 8.370 nan 0.000 0.470 117 A N 1.221 124.048 122.820 0.012 0.000 1.877 117 A HA -0.064 4.257 4.320 0.002 0.000 0.216 117 A C 2.336 179.927 177.584 0.011 0.000 1.186 117 A CA 2.301 54.345 52.037 0.012 0.000 0.620 117 A CB -0.789 18.221 19.000 0.018 0.000 0.822 117 A HN 0.232 nan 8.150 nan 0.000 0.443 118 A N -0.443 122.385 122.820 0.014 0.000 1.933 118 A HA -0.035 4.286 4.320 0.002 0.000 0.218 118 A C 2.173 179.756 177.584 -0.002 0.000 1.175 118 A CA 1.525 53.568 52.037 0.009 0.000 0.628 118 A CB -0.598 18.410 19.000 0.013 0.000 0.814 118 A HN 0.471 nan 8.150 nan 0.000 0.444 119 L N -0.853 120.369 121.223 -0.003 0.000 2.093 119 L HA -0.170 4.171 4.340 0.002 0.000 0.208 119 L C 3.075 179.940 176.870 -0.007 0.000 1.085 119 L CA 1.008 55.843 54.840 -0.008 0.000 0.755 119 L CB -0.471 41.583 42.059 -0.007 0.000 0.904 119 L HN 0.426 nan 8.230 nan 0.000 0.435 120 A N -0.003 122.815 122.820 -0.003 0.000 1.902 120 A HA -0.154 4.167 4.320 0.002 0.000 0.217 120 A C 2.470 180.053 177.584 -0.003 0.000 1.181 120 A CA 1.608 53.643 52.037 -0.002 0.000 0.623 120 A CB -0.704 18.296 19.000 0.000 0.000 0.818 120 A HN 0.388 nan 8.150 nan 0.000 0.443 121 A N -0.651 122.168 122.820 -0.002 0.000 2.121 121 A HA 0.098 4.419 4.320 0.002 0.000 0.218 121 A C 1.902 179.480 177.584 -0.009 0.000 1.154 121 A CA 1.133 53.169 52.037 -0.003 0.000 0.679 121 A CB -0.482 18.519 19.000 0.001 0.000 0.795 121 A HN 0.475 nan 8.150 nan 0.000 0.458 122 L N -1.501 119.714 121.223 -0.015 0.000 2.554 122 L HA 0.177 4.518 4.340 0.002 0.000 0.226 122 L C 1.594 178.454 176.870 -0.017 0.000 1.137 122 L CA 0.576 55.403 54.840 -0.022 0.000 0.863 122 L CB -0.104 41.938 42.059 -0.028 0.000 0.985 122 L HN 0.557 nan 8.230 nan 0.000 0.451 123 G N 0.342 109.135 108.800 -0.011 0.000 2.132 123 G HA2 -0.259 3.702 3.960 0.002 0.000 0.228 123 G HA3 -0.259 3.702 3.960 0.002 0.000 0.228 123 G C -0.123 174.771 174.900 -0.009 0.000 1.000 123 G CA 0.109 45.204 45.100 -0.008 0.000 0.693 123 G HN 0.489 nan 8.290 nan 0.000 0.515 124 N N 0.000 118.694 118.700 -0.010 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 124 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667