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 3d5n_1_D DATA FIRST_RESID 2 DATA SEQUENCE NIGVIILAAG EGKRFGGDKL LAKIDNTPII XRTIRIYGDL EKIIIVGKYV DATA SEQUENCE NEXLPLLXDQ IVIYNPFWNE GISTSLKLGL RFFKDYDAVL VALGDXPFVT DATA SEQUENCE KEDVNKIINT FKPNcKAVIP THKGERGNPV LISKSLFNEI EKLRGDVGAR DATA SEQUENCE VILNKIKIEE LcFIECSEGV LIDIDKK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.629 175.510 0.199 0.000 1.280 2 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 2 N CB 0.000 38.299 38.487 -0.314 0.000 1.341 3 I N 1.176 121.877 120.570 0.218 0.000 2.447 3 I HA 0.545 4.715 4.170 -0.000 0.000 0.287 3 I C 0.379 176.420 176.117 -0.126 0.000 1.023 3 I CA -0.772 60.576 61.300 0.081 0.000 1.083 3 I CB 1.982 39.977 38.000 -0.010 0.000 1.245 3 I HN 0.403 nan 8.210 nan 0.000 0.434 4 G N 5.257 113.651 108.800 -0.677 0.000 2.388 4 G HA2 0.606 4.566 3.960 -0.000 0.000 0.330 4 G HA3 0.606 4.566 3.960 -0.000 0.000 0.330 4 G C -0.812 173.518 174.900 -0.949 0.000 1.142 4 G CA -0.405 43.705 45.100 -1.650 0.000 0.908 4 G HN 0.315 nan 8.290 nan 0.000 0.473 5 V N 3.122 122.731 119.914 -0.509 0.000 2.370 5 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 5 V C 0.061 176.083 176.094 -0.119 0.000 1.029 5 V CA -0.497 61.644 62.300 -0.265 0.000 0.870 5 V CB 1.214 32.904 31.823 -0.223 0.000 0.984 5 V HN 0.583 nan 8.190 nan 0.000 0.451 6 I N 6.605 127.108 120.570 -0.112 0.000 2.306 6 I HA 0.424 4.594 4.170 -0.000 0.000 0.288 6 I C 0.037 176.070 176.117 -0.140 0.000 1.036 6 I CA -0.269 61.006 61.300 -0.042 0.000 1.221 6 I CB 1.074 39.069 38.000 -0.008 0.000 1.385 6 I HN 0.627 nan 8.210 nan 0.000 0.472 7 I N 6.462 126.934 120.570 -0.163 0.000 2.312 7 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 7 I C -0.848 175.207 176.117 -0.104 0.000 1.008 7 I CA -0.456 60.733 61.300 -0.185 0.000 1.226 7 I CB 0.844 38.695 38.000 -0.249 0.000 1.371 7 I HN 0.429 nan 8.210 nan 0.000 0.468 8 L N 7.569 128.746 121.223 -0.077 0.000 2.319 8 L HA 0.577 4.917 4.340 -0.000 0.000 0.280 8 L C 0.726 177.583 176.870 -0.022 0.000 1.099 8 L CA -0.176 54.641 54.840 -0.038 0.000 0.828 8 L CB 1.315 43.361 42.059 -0.021 0.000 1.150 8 L HN 0.892 nan 8.230 nan 0.000 0.442 9 A N 2.424 125.238 122.820 -0.011 0.000 2.758 9 A HA 0.540 4.860 4.320 -0.000 0.000 0.223 9 A C 0.925 178.506 177.584 -0.005 0.000 0.877 9 A CA 0.273 52.313 52.037 0.005 0.000 1.152 9 A CB 0.343 19.341 19.000 -0.003 0.000 1.239 9 A HN 0.742 nan 8.150 nan 0.000 0.470 10 A N -0.643 122.176 122.820 -0.001 0.000 2.218 10 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 10 A C 1.842 179.355 177.584 -0.118 0.000 1.168 10 A CA 1.086 53.094 52.037 -0.047 0.000 0.804 10 A CB -0.595 18.442 19.000 0.063 0.000 0.834 10 A HN 2.039 nan 8.150 nan 0.000 0.482 11 G N 0.890 109.687 108.800 -0.005 0.000 2.203 11 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 11 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 11 G C -0.031 174.953 174.900 0.140 0.000 1.012 11 G CA 0.370 45.486 45.100 0.027 0.000 0.749 11 G HN 0.872 nan 8.290 nan 0.000 0.512 12 E N 0.282 120.643 120.200 0.268 0.000 2.534 12 E HA 0.342 4.692 4.350 -0.000 0.000 0.264 12 E C 1.418 178.184 176.600 0.277 0.000 0.981 12 E CA 0.516 57.164 56.400 0.414 0.000 0.948 12 E CB 0.108 29.974 29.700 0.276 0.000 0.934 12 E HN 1.723 nan 8.360 nan 0.000 0.459 13 G N 2.866 111.822 108.800 0.260 0.000 2.583 13 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.292 13 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.292 13 G C 0.569 175.578 174.900 0.182 0.000 1.203 13 G CA 1.409 46.608 45.100 0.165 0.000 0.987 13 G HN 1.037 nan 8.290 nan 0.000 0.554 14 K N 0.539 121.025 120.400 0.144 0.000 2.570 14 K HA 0.554 4.874 4.320 -0.000 0.000 0.210 14 K C 1.054 177.762 176.600 0.180 0.000 1.048 14 K CA 1.035 57.407 56.287 0.142 0.000 1.167 14 K CB -0.058 32.509 32.500 0.112 0.000 0.892 14 K HN 0.752 nan 8.250 nan 0.000 0.480 15 R N -1.142 119.477 120.500 0.198 0.000 2.580 15 R HA 0.464 4.804 4.340 -0.000 0.000 0.267 15 R C -0.482 176.026 176.300 0.347 0.000 1.125 15 R CA -0.809 55.445 56.100 0.257 0.000 1.188 15 R CB 0.434 30.842 30.300 0.180 0.000 1.155 15 R HN 0.351 nan 8.270 nan 0.000 0.586 16 F N 0.976 120.952 119.950 0.043 0.000 2.518 16 F HA -0.056 4.471 4.527 -0.000 0.000 0.375 16 F C 1.742 177.562 175.800 0.034 0.000 1.097 16 F CA -0.401 57.623 58.000 0.039 0.000 1.108 16 F CB 0.585 39.598 39.000 0.022 0.000 1.078 16 F HN 0.772 nan 8.300 nan 0.000 0.564 17 G N 2.399 111.275 108.800 0.128 0.000 2.421 17 G HA2 0.097 4.057 3.960 -0.000 0.000 0.216 17 G HA3 0.097 4.057 3.960 -0.000 0.000 0.216 17 G C 1.401 176.436 174.900 0.224 0.000 1.171 17 G CA 0.940 46.106 45.100 0.110 0.000 0.775 17 G HN 0.949 nan 8.290 nan 0.000 0.543 18 G N -0.029 108.924 108.800 0.254 0.000 3.609 18 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 18 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 18 G C 0.968 175.796 174.900 -0.120 0.000 0.951 18 G CA 1.005 46.173 45.100 0.113 0.000 0.867 18 G HN 0.449 nan 8.290 nan 0.000 0.478 19 D N 1.743 121.873 120.400 -0.450 0.000 2.137 19 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 19 D C 1.928 178.039 176.300 -0.316 0.000 0.970 19 D CA 1.095 54.734 54.000 -0.601 0.000 0.837 19 D CB -0.363 39.824 40.800 -1.020 0.000 0.981 19 D HN 0.406 nan 8.370 nan 0.000 0.475 20 K N 0.155 120.381 120.400 -0.290 0.000 2.148 20 K HA 0.056 4.376 4.320 -0.000 0.000 0.204 20 K C 2.332 178.923 176.600 -0.015 0.000 1.050 20 K CA 0.475 56.599 56.287 -0.272 0.000 0.942 20 K CB -0.042 31.976 32.500 -0.803 0.000 0.724 20 K HN 0.219 nan 8.250 nan 0.000 0.446 21 L N 0.883 122.133 121.223 0.044 0.000 2.376 21 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 21 L C 2.061 178.936 176.870 0.007 0.000 1.133 21 L CA 0.428 55.318 54.840 0.083 0.000 0.816 21 L CB -0.184 41.923 42.059 0.080 0.000 0.933 21 L HN 0.152 nan 8.230 nan 0.000 0.449 22 L N -0.197 121.000 121.223 -0.044 0.000 2.313 22 L HA 0.074 4.414 4.340 -0.000 0.000 0.214 22 L C 1.584 178.427 176.870 -0.044 0.000 1.119 22 L CA -0.316 54.491 54.840 -0.056 0.000 0.809 22 L CB -0.324 41.677 42.059 -0.095 0.000 0.933 22 L HN 0.186 nan 8.230 nan 0.000 0.449 23 A N 0.924 123.722 122.820 -0.037 0.000 2.547 23 A HA 0.077 4.397 4.320 -0.000 0.000 0.233 23 A C 0.269 177.850 177.584 -0.005 0.000 1.067 23 A CA 0.364 52.389 52.037 -0.020 0.000 0.763 23 A CB 0.135 19.135 19.000 0.000 0.000 1.007 23 A HN 0.220 nan 8.150 nan 0.000 0.506 24 K N 0.016 120.415 120.400 -0.002 0.000 2.132 24 K HA 0.704 5.024 4.320 -0.000 0.000 0.241 24 K C -0.970 175.640 176.600 0.017 0.000 1.000 24 K CA -0.383 55.905 56.287 0.001 0.000 0.911 24 K CB 1.437 33.935 32.500 -0.002 0.000 1.093 24 K HN 0.563 nan 8.250 nan 0.000 0.460 25 I N 2.100 122.678 120.570 0.013 0.000 2.595 25 I HA 0.027 4.197 4.170 -0.000 0.000 0.276 25 I C -1.134 175.001 176.117 0.030 0.000 1.109 25 I CA -0.266 61.055 61.300 0.036 0.000 1.084 25 I CB 1.217 39.231 38.000 0.024 0.000 1.206 25 I HN 0.763 nan 8.210 nan 0.000 0.486 26 D N 5.345 125.764 120.400 0.031 0.000 2.848 26 D HA -0.237 4.403 4.640 -0.000 0.000 0.245 26 D C 0.458 176.765 176.300 0.012 0.000 1.122 26 D CA 1.045 55.060 54.000 0.024 0.000 0.769 26 D CB -0.495 40.324 40.800 0.031 0.000 1.025 26 D HN 0.772 nan 8.370 nan 0.000 0.423 27 N N -1.275 117.430 118.700 0.008 0.000 2.909 27 N HA -0.210 4.530 4.740 -0.000 0.000 0.242 27 N C -0.153 175.355 175.510 -0.003 0.000 0.975 27 N CA 1.682 54.733 53.050 0.001 0.000 0.921 27 N CB -1.568 36.920 38.487 0.001 0.000 1.112 27 N HN 0.785 nan 8.380 nan 0.000 0.581 28 T N -1.383 113.168 114.554 -0.005 0.000 2.928 28 T HA 0.512 4.862 4.350 -0.000 0.000 0.296 28 T C -3.106 171.583 174.700 -0.017 0.000 1.000 28 T CA -1.674 60.419 62.100 -0.012 0.000 0.989 28 T CB 2.878 71.739 68.868 -0.012 0.000 1.005 28 T HN -0.268 nan 8.240 nan 0.000 0.442 29 P HA 0.058 nan 4.420 nan 0.000 0.263 29 P C 1.326 178.608 177.300 -0.030 0.000 1.175 29 P CA -0.203 62.884 63.100 -0.022 0.000 0.761 29 P CB 0.219 31.905 31.700 -0.023 0.000 0.794 30 I N 3.685 124.236 120.570 -0.032 0.000 2.335 30 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 30 I C 1.042 177.125 176.117 -0.056 0.000 1.129 30 I CA 1.284 62.546 61.300 -0.063 0.000 1.402 30 I CB -0.466 37.497 38.000 -0.062 0.000 1.069 30 I HN 0.160 nan 8.210 nan 0.000 0.424 34 T N 1.771 116.305 114.554 -0.033 0.000 2.759 34 T HA -0.024 4.326 4.350 -0.000 0.000 0.269 34 T C 1.648 176.451 174.700 0.171 0.000 1.042 34 T CA 1.735 63.857 62.100 0.038 0.000 1.140 34 T CB -0.145 68.735 68.868 0.020 0.000 0.864 34 T HN 0.215 nan 8.240 nan 0.000 0.455 35 I N 0.596 121.232 120.570 0.110 0.000 2.439 35 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 35 I C 2.662 178.882 176.117 0.173 0.000 1.139 35 I CA 1.076 62.467 61.300 0.152 0.000 1.438 35 I CB -0.314 37.721 38.000 0.057 0.000 1.085 35 I HN 0.126 nan 8.210 nan 0.000 0.427 36 R N 0.755 121.302 120.500 0.079 0.000 2.152 36 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 36 R C 2.213 178.511 176.300 -0.004 0.000 1.117 36 R CA 1.081 57.204 56.100 0.038 0.000 0.981 36 R CB -0.279 30.024 30.300 0.006 0.000 0.870 36 R HN 0.359 nan 8.270 nan 0.000 0.451 37 I N -0.239 120.298 120.570 -0.055 0.000 2.423 37 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 37 I C 0.928 176.757 176.117 -0.480 0.000 1.151 37 I CA 1.356 62.478 61.300 -0.297 0.000 1.421 37 I CB -0.087 37.639 38.000 -0.457 0.000 1.079 37 I HN 0.180 nan 8.210 nan 0.000 0.431 38 Y N 0.866 121.159 120.300 -0.011 0.000 2.493 38 Y HA 0.356 4.906 4.550 -0.000 0.000 0.275 38 Y C 1.809 177.711 175.900 0.004 0.000 1.183 38 Y CA 0.030 58.127 58.100 -0.005 0.000 1.258 38 Y CB -0.747 37.707 38.460 -0.010 0.000 1.108 38 Y HN 0.176 nan 8.280 nan 0.000 0.521 39 G N 1.529 110.371 108.800 0.070 0.000 2.648 39 G HA2 -0.526 3.434 3.960 -0.000 0.000 0.357 39 G HA3 -0.526 3.434 3.960 -0.000 0.000 0.357 39 G C 1.009 175.956 174.900 0.077 0.000 1.342 39 G CA 1.111 46.245 45.100 0.056 0.000 0.978 39 G HN 0.456 nan 8.290 nan 0.000 0.532 40 D N -0.177 120.261 120.400 0.063 0.000 2.324 40 D HA 0.502 5.142 4.640 -0.000 0.000 0.235 40 D C 1.112 177.463 176.300 0.085 0.000 1.095 40 D CA 0.836 54.877 54.000 0.068 0.000 0.871 40 D CB 0.032 40.865 40.800 0.055 0.000 0.906 40 D HN 0.462 nan 8.370 nan 0.000 0.522 41 L N 1.029 122.311 121.223 0.098 0.000 2.485 41 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 41 L C 0.743 177.680 176.870 0.112 0.000 1.207 41 L CA -0.266 54.636 54.840 0.103 0.000 0.855 41 L CB 1.089 43.222 42.059 0.122 0.000 1.114 41 L HN 0.325 nan 8.230 nan 0.000 0.485 42 E N 4.699 124.975 120.200 0.127 0.000 2.415 42 E HA 0.195 4.545 4.350 -0.000 0.000 0.263 42 E C -0.687 176.021 176.600 0.180 0.000 0.995 42 E CA 0.074 56.593 56.400 0.198 0.000 0.915 42 E CB 0.407 30.292 29.700 0.309 0.000 0.951 42 E HN 0.558 nan 8.360 nan 0.000 0.449 43 K N 3.983 124.510 120.400 0.212 0.000 2.568 43 K HA 0.471 4.791 4.320 -0.000 0.000 0.273 43 K C -1.034 175.599 176.600 0.054 0.000 0.951 43 K CA -0.878 55.495 56.287 0.145 0.000 0.854 43 K CB 0.975 33.484 32.500 0.014 0.000 1.424 43 K HN 0.490 nan 8.250 nan 0.000 0.427 44 I N -1.076 119.483 120.570 -0.018 0.000 2.730 44 I HA 0.566 4.736 4.170 -0.000 0.000 0.298 44 I C -1.264 174.765 176.117 -0.148 0.000 1.089 44 I CA -1.489 59.687 61.300 -0.207 0.000 1.041 44 I CB 1.743 39.433 38.000 -0.517 0.000 1.235 44 I HN 0.464 nan 8.210 nan 0.000 0.423 45 I N 5.953 126.436 120.570 -0.144 0.000 2.339 45 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 45 I C -0.218 175.843 176.117 -0.092 0.000 0.994 45 I CA -0.484 60.754 61.300 -0.103 0.000 1.191 45 I CB 1.477 39.433 38.000 -0.074 0.000 1.343 45 I HN 0.374 nan 8.210 nan 0.000 0.458 46 I N 7.761 128.287 120.570 -0.074 0.000 2.304 46 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 46 I C -0.135 175.970 176.117 -0.020 0.000 1.018 46 I CA -0.565 60.705 61.300 -0.050 0.000 1.260 46 I CB 1.121 39.093 38.000 -0.045 0.000 1.390 46 I HN 0.308 nan 8.210 nan 0.000 0.475 47 V N 3.258 123.177 119.914 0.009 0.000 2.569 47 V HA 0.950 5.070 4.120 -0.000 0.000 0.301 47 V C -0.010 176.135 176.094 0.084 0.000 1.044 47 V CA -0.252 62.061 62.300 0.022 0.000 0.874 47 V CB 1.187 33.024 31.823 0.023 0.000 1.002 47 V HN 0.785 nan 8.190 nan 0.000 0.424 48 G N 3.101 111.864 108.800 -0.061 0.000 2.446 48 G HA2 0.151 4.111 3.960 -0.000 0.000 0.200 48 G HA3 0.151 4.111 3.960 -0.000 0.000 0.200 48 G C 0.882 175.414 174.900 -0.614 0.000 1.707 48 G CA 0.391 45.370 45.100 -0.202 0.000 0.697 48 G HN 0.640 nan 8.290 nan 0.000 0.675 49 K N -0.241 119.412 120.400 -1.244 0.000 2.089 49 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 49 K C 0.165 176.143 176.600 -1.036 0.000 1.048 49 K CA 1.196 56.450 56.287 -1.723 0.000 0.926 49 K CB -0.289 31.277 32.500 -1.557 0.000 0.714 49 K HN 0.397 nan 8.250 nan 0.000 0.448 50 Y N -0.140 119.941 120.300 -0.365 0.000 2.516 50 Y HA 0.101 4.651 4.550 0.000 0.000 0.341 50 Y C 1.181 176.986 175.900 -0.159 0.000 0.912 50 Y CA -0.609 57.363 58.100 -0.212 0.000 1.167 50 Y CB 0.236 38.591 38.460 -0.175 0.000 1.195 50 Y HN -0.267 nan 8.280 nan 0.000 0.610 51 V N -0.717 119.158 119.914 -0.065 0.000 2.250 51 V HA -0.432 3.688 4.120 -0.000 0.000 0.253 51 V C 1.632 177.683 176.094 -0.072 0.000 1.065 51 V CA 2.673 64.924 62.300 -0.081 0.000 1.039 51 V CB -0.707 30.961 31.823 -0.259 0.000 0.647 51 V HN 0.547 nan 8.190 nan 0.000 0.446 52 N N 0.259 118.913 118.700 -0.076 0.000 2.137 52 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 52 N C 0.931 176.420 175.510 -0.034 0.000 1.017 52 N CA 1.285 54.300 53.050 -0.059 0.000 0.859 52 N CB -0.380 38.077 38.487 -0.049 0.000 1.002 52 N HN 0.672 nan 8.380 nan 0.000 0.428 56 P HA -0.053 nan 4.420 nan 0.000 0.218 56 P C 1.329 178.614 177.300 -0.024 0.000 1.146 56 P CA 1.382 64.465 63.100 -0.029 0.000 0.813 56 P CB 0.011 31.693 31.700 -0.030 0.000 0.778 57 L N -4.650 116.558 121.223 -0.025 0.000 2.791 57 L HA 0.388 4.728 4.340 -0.000 0.000 0.239 57 L C 0.359 177.218 176.870 -0.018 0.000 1.203 57 L CA -0.085 54.743 54.840 -0.021 0.000 1.002 57 L CB -0.452 41.594 42.059 -0.022 0.000 1.295 57 L HN -0.141 nan 8.230 nan 0.000 0.504 61 Q N 0.278 120.071 119.800 -0.013 0.000 2.451 61 Q HA 0.517 4.857 4.340 -0.000 0.000 0.281 61 Q C -0.125 175.849 176.000 -0.044 0.000 1.099 61 Q CA -0.679 55.110 55.803 -0.023 0.000 0.806 61 Q CB 2.658 31.378 28.738 -0.029 0.000 1.419 61 Q HN 0.215 nan 8.270 nan 0.000 0.427 62 I N 1.791 122.316 120.570 -0.074 0.000 2.308 62 I HA 0.167 4.337 4.170 -0.000 0.000 0.293 62 I C -0.407 175.613 176.117 -0.162 0.000 1.078 62 I CA -0.446 60.776 61.300 -0.131 0.000 1.292 62 I CB 0.585 38.452 38.000 -0.221 0.000 1.423 62 I HN 0.069 nan 8.210 nan 0.000 0.493 63 V N 8.157 128.003 119.914 -0.114 0.000 2.398 63 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 63 V C 0.075 176.122 176.094 -0.078 0.000 1.026 63 V CA -0.488 61.758 62.300 -0.090 0.000 0.868 63 V CB 1.809 33.605 31.823 -0.046 0.000 0.982 63 V HN 0.448 nan 8.190 nan 0.000 0.443 64 I N 5.328 125.847 120.570 -0.084 0.000 2.354 64 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 64 I C -0.745 175.394 176.117 0.036 0.000 1.007 64 I CA -0.727 60.546 61.300 -0.046 0.000 1.167 64 I CB 1.094 39.024 38.000 -0.115 0.000 1.320 64 I HN 0.629 nan 8.210 nan 0.000 0.458 65 Y N 7.442 127.720 120.300 -0.036 0.000 2.480 65 Y HA 0.166 4.716 4.550 -0.000 0.000 0.341 65 Y C 0.229 176.147 175.900 0.031 0.000 1.031 65 Y CA -0.496 57.597 58.100 -0.013 0.000 1.295 65 Y CB 0.480 38.929 38.460 -0.018 0.000 1.162 65 Y HN 0.590 nan 8.280 nan 0.000 0.523 66 N N 8.848 127.261 118.700 -0.478 0.000 2.437 66 N HA 0.198 4.938 4.740 -0.000 0.000 0.243 66 N C -1.982 173.123 175.510 -0.674 0.000 1.041 66 N CA -1.873 50.938 53.050 -0.398 0.000 0.940 66 N CB 0.941 39.396 38.487 -0.053 0.000 1.133 66 N HN 0.489 nan 8.380 nan 0.000 0.506 67 P HA -0.027 nan 4.420 nan 0.000 0.242 67 P C -0.190 176.643 177.300 -0.778 0.000 1.197 67 P CA 0.582 63.238 63.100 -0.741 0.000 0.765 67 P CB -0.043 31.266 31.700 -0.652 0.000 0.936 68 F N -1.146 118.669 119.950 -0.224 0.000 2.654 68 F HA 0.202 4.729 4.527 0.000 0.000 0.303 68 F C 2.144 177.780 175.800 -0.273 0.000 1.099 68 F CA -1.081 56.765 58.000 -0.257 0.000 1.270 68 F CB -0.669 38.232 39.000 -0.165 0.000 1.024 68 F HN -0.053 nan 8.300 nan 0.000 0.548 69 W N 0.475 121.742 121.300 -0.055 0.000 2.290 69 W HA -0.348 4.312 4.660 0.000 0.000 0.311 69 W C 1.464 177.977 176.519 -0.010 0.000 1.238 69 W CA 1.599 58.921 57.345 -0.039 0.000 1.255 69 W CB -1.270 28.145 29.460 -0.075 0.000 1.145 69 W HN 0.146 nan 8.180 nan 0.000 0.506 70 N N 1.402 119.407 118.700 -1.158 0.000 2.205 70 N HA -0.250 4.490 4.740 -0.000 0.000 0.186 70 N C 1.814 177.102 175.510 -0.371 0.000 1.015 70 N CA 2.130 54.532 53.050 -1.080 0.000 0.862 70 N CB -0.608 37.044 38.487 -1.391 0.000 0.986 70 N HN 0.467 nan 8.380 nan 0.000 0.429 71 E N -1.132 118.930 120.200 -0.229 0.000 2.204 71 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 71 E C 0.198 176.775 176.600 -0.038 0.000 0.989 71 E CA 0.576 56.921 56.400 -0.090 0.000 0.824 71 E CB 0.033 29.721 29.700 -0.020 0.000 0.756 71 E HN 0.373 nan 8.360 nan 0.000 0.477 72 G N -0.507 108.292 108.800 -0.001 0.000 2.333 72 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.330 72 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.330 72 G C -0.055 174.880 174.900 0.058 0.000 1.465 72 G CA -0.337 44.782 45.100 0.033 0.000 0.996 72 G HN 0.128 nan 8.290 nan 0.000 0.655 73 I N 0.719 121.325 120.570 0.060 0.000 2.614 73 I HA -0.071 4.099 4.170 -0.000 0.000 0.258 73 I C 2.716 178.852 176.117 0.031 0.000 1.189 73 I CA 2.172 63.506 61.300 0.057 0.000 1.462 73 I CB 0.054 38.085 38.000 0.052 0.000 1.092 73 I HN 0.697 nan 8.210 nan 0.000 0.442 74 S N -0.372 115.338 115.700 0.017 0.000 2.382 74 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 74 S C 2.143 176.737 174.600 -0.011 0.000 1.027 74 S CA 1.539 59.739 58.200 -0.001 0.000 0.991 74 S CB -1.354 61.840 63.200 -0.009 0.000 0.823 74 S HN 0.644 nan 8.310 nan 0.000 0.469 75 T N 0.004 114.554 114.554 -0.006 0.000 2.788 75 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 75 T C 1.954 176.658 174.700 0.007 0.000 1.044 75 T CA 1.689 63.780 62.100 -0.015 0.000 1.139 75 T CB -0.969 67.908 68.868 0.016 0.000 0.867 75 T HN 0.411 nan 8.240 nan 0.000 0.454 76 S N 1.274 116.991 115.700 0.029 0.000 2.387 76 S HA 0.151 4.621 4.470 -0.000 0.000 0.226 76 S C 1.802 176.397 174.600 -0.009 0.000 1.026 76 S CA 0.759 58.972 58.200 0.021 0.000 0.972 76 S CB -0.480 62.744 63.200 0.041 0.000 0.814 76 S HN 0.360 nan 8.310 nan 0.000 0.477 77 L N 2.030 123.246 121.223 -0.012 0.000 2.056 77 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 77 L C 1.962 178.804 176.870 -0.048 0.000 1.078 77 L CA 1.730 56.553 54.840 -0.029 0.000 0.749 77 L CB -0.377 41.669 42.059 -0.021 0.000 0.901 77 L HN 0.084 nan 8.230 nan 0.000 0.433 78 K N -1.066 119.308 120.400 -0.044 0.000 2.211 78 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 78 K C 1.955 178.520 176.600 -0.058 0.000 1.050 78 K CA 1.176 57.430 56.287 -0.056 0.000 0.945 78 K CB -0.228 32.239 32.500 -0.056 0.000 0.732 78 K HN 0.212 nan 8.250 nan 0.000 0.451 79 L N 0.434 121.629 121.223 -0.046 0.000 2.023 79 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 79 L C 2.200 179.038 176.870 -0.054 0.000 1.073 79 L CA 1.793 56.608 54.840 -0.041 0.000 0.745 79 L CB -1.009 41.034 42.059 -0.025 0.000 0.900 79 L HN 0.153 nan 8.230 nan 0.000 0.435 80 G N -0.850 107.915 108.800 -0.059 0.000 2.470 80 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 80 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 80 G C 1.528 176.405 174.900 -0.038 0.000 1.121 80 G CA 0.836 45.898 45.100 -0.064 0.000 0.766 80 G HN 0.343 nan 8.290 nan 0.000 0.553 81 L N 0.311 121.488 121.223 -0.077 0.000 2.109 81 L HA 0.213 4.553 4.340 -0.000 0.000 0.207 81 L C 2.823 179.617 176.870 -0.126 0.000 1.086 81 L CA 1.224 55.974 54.840 -0.150 0.000 0.760 81 L CB -0.532 41.390 42.059 -0.229 0.000 0.910 81 L HN 0.107 nan 8.230 nan 0.000 0.437 82 R N -1.702 118.750 120.500 -0.081 0.000 2.117 82 R HA -0.242 4.098 4.340 -0.000 0.000 0.243 82 R C 2.146 178.396 176.300 -0.083 0.000 1.143 82 R CA 1.944 58.009 56.100 -0.058 0.000 0.968 82 R CB -0.614 29.668 30.300 -0.031 0.000 0.863 82 R HN 0.306 nan 8.270 nan 0.000 0.444 83 F N -0.574 119.186 119.950 -0.316 0.000 2.365 83 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 83 F C 0.642 176.012 175.800 -0.717 0.000 1.090 83 F CA 1.185 58.863 58.000 -0.536 0.000 1.408 83 F CB 0.302 38.848 39.000 -0.756 0.000 1.060 83 F HN -0.089 nan 8.300 nan 0.000 0.534 84 F N -1.031 118.796 119.950 -0.206 0.000 2.814 84 F HA 0.196 4.723 4.527 -0.000 0.000 0.326 84 F C 1.651 177.393 175.800 -0.097 0.000 1.159 84 F CA -0.550 57.208 58.000 -0.403 0.000 1.234 84 F CB -0.184 38.457 39.000 -0.599 0.000 1.016 84 F HN -0.318 nan 8.300 nan 0.000 0.510 85 K N 1.649 122.092 120.400 0.073 0.000 2.052 85 K HA -0.279 4.041 4.320 -0.000 0.000 0.215 85 K C 1.478 178.269 176.600 0.317 0.000 1.053 85 K CA 2.454 58.821 56.287 0.134 0.000 0.934 85 K CB -0.573 31.969 32.500 0.071 0.000 0.717 85 K HN 0.478 nan 8.250 nan 0.000 0.450 86 D N -0.565 120.021 120.400 0.310 0.000 2.363 86 D HA -0.047 4.593 4.640 -0.000 0.000 0.226 86 D C 0.515 177.024 176.300 0.348 0.000 1.020 86 D CA 0.258 54.427 54.000 0.281 0.000 0.892 86 D CB -0.232 40.662 40.800 0.157 0.000 0.900 86 D HN 0.148 nan 8.370 nan 0.000 0.531 87 Y N 0.888 121.336 120.300 0.247 0.000 2.260 87 Y HA 0.266 4.816 4.550 -0.000 0.000 0.339 87 Y C 1.556 177.581 175.900 0.209 0.000 1.317 87 Y CA -0.894 57.334 58.100 0.214 0.000 1.514 87 Y CB 0.778 39.354 38.460 0.194 0.000 1.382 87 Y HN -0.014 nan 8.280 nan 0.000 0.581 88 D N -0.052 120.511 120.400 0.271 0.000 2.110 88 D HA 0.151 4.791 4.640 -0.000 0.000 0.202 88 D C 0.255 176.606 176.300 0.084 0.000 0.975 88 D CA 1.247 55.344 54.000 0.161 0.000 0.839 88 D CB 0.008 40.930 40.800 0.202 0.000 0.996 88 D HN 0.431 nan 8.370 nan 0.000 0.464 89 A N -0.222 122.655 122.820 0.094 0.000 2.530 89 A HA 0.631 4.951 4.320 -0.000 0.000 0.288 89 A C -1.497 176.138 177.584 0.085 0.000 1.172 89 A CA -0.567 51.447 52.037 -0.038 0.000 0.733 89 A CB 2.438 21.067 19.000 -0.619 0.000 1.320 89 A HN -0.033 nan 8.150 nan 0.000 0.419 90 V N 1.140 121.077 119.914 0.037 0.000 2.612 90 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 90 V C -1.206 174.812 176.094 -0.128 0.000 1.059 90 V CA -0.512 61.709 62.300 -0.130 0.000 0.886 90 V CB 1.527 33.256 31.823 -0.158 0.000 1.007 90 V HN 0.836 nan 8.190 nan 0.000 0.426 91 L N 6.840 127.962 121.223 -0.168 0.000 2.315 91 L HA 0.425 4.765 4.340 -0.000 0.000 0.283 91 L C -0.380 176.423 176.870 -0.111 0.000 1.089 91 L CA -0.263 54.514 54.840 -0.106 0.000 0.833 91 L CB 1.593 43.613 42.059 -0.064 0.000 1.170 91 L HN 0.491 nan 8.230 nan 0.000 0.442 92 V N 5.263 125.136 119.914 -0.068 0.000 2.304 92 V HA 0.364 4.484 4.120 -0.000 0.000 0.262 92 V C 0.638 176.696 176.094 -0.060 0.000 1.061 92 V CA -0.444 61.817 62.300 -0.066 0.000 0.872 92 V CB 0.718 32.521 31.823 -0.033 0.000 1.077 92 V HN 0.828 nan 8.190 nan 0.000 0.480 93 A N 5.921 128.665 122.820 -0.125 0.000 2.294 93 A HA 0.916 5.236 4.320 -0.000 0.000 0.330 93 A C -0.624 176.911 177.584 -0.083 0.000 1.133 93 A CA -0.643 51.327 52.037 -0.112 0.000 0.836 93 A CB 0.912 19.702 19.000 -0.349 0.000 1.190 93 A HN 0.747 nan 8.150 nan 0.000 0.492 94 L N 1.632 122.836 121.223 -0.032 0.000 2.313 94 L HA 0.428 4.768 4.340 -0.000 0.000 0.283 94 L C 1.599 178.448 176.870 -0.036 0.000 1.013 94 L CA -0.510 54.310 54.840 -0.034 0.000 0.816 94 L CB 1.792 43.835 42.059 -0.027 0.000 1.236 94 L HN 0.962 nan 8.230 nan 0.000 0.419 95 G N 1.400 110.176 108.800 -0.040 0.000 2.475 95 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 95 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 95 G C 0.457 175.328 174.900 -0.047 0.000 1.125 95 G CA 0.606 45.687 45.100 -0.032 0.000 0.755 95 G HN 0.756 nan 8.290 nan 0.000 0.565 99 F N 0.921 120.856 119.950 -0.024 0.000 2.776 99 F HA 0.185 4.712 4.527 -0.000 0.000 0.300 99 F C 1.350 177.117 175.800 -0.055 0.000 1.116 99 F CA -0.329 57.647 58.000 -0.040 0.000 1.375 99 F CB -0.218 38.754 39.000 -0.046 0.000 1.109 99 F HN -0.259 nan 8.300 nan 0.000 0.585 100 V N 0.960 120.908 119.914 0.057 0.000 3.139 100 V HA 0.107 4.227 4.120 -0.000 0.000 0.307 100 V C 0.706 176.768 176.094 -0.052 0.000 1.095 100 V CA 0.102 62.402 62.300 -0.001 0.000 1.160 100 V CB 0.901 32.706 31.823 -0.029 0.000 1.003 100 V HN 0.396 nan 8.190 nan 0.000 0.489 101 T N 0.381 114.894 114.554 -0.067 0.000 2.932 101 T HA 0.458 4.808 4.350 -0.000 0.000 0.289 101 T C 0.632 175.259 174.700 -0.122 0.000 1.039 101 T CA -0.914 61.140 62.100 -0.077 0.000 1.024 101 T CB 1.740 70.587 68.868 -0.035 0.000 1.090 101 T HN 0.482 nan 8.240 nan 0.000 0.496 102 K N 0.284 120.613 120.400 -0.119 0.000 2.044 102 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 102 K C 2.079 178.632 176.600 -0.078 0.000 1.049 102 K CA 1.749 57.962 56.287 -0.123 0.000 0.927 102 K CB -0.173 32.278 32.500 -0.082 0.000 0.713 102 K HN 0.653 nan 8.250 nan 0.000 0.443 103 E N 0.903 121.075 120.200 -0.047 0.000 2.160 103 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 103 E C 1.446 178.037 176.600 -0.016 0.000 0.991 103 E CA 1.299 57.685 56.400 -0.022 0.000 0.810 103 E CB -0.090 29.604 29.700 -0.009 0.000 0.742 103 E HN 0.226 nan 8.360 nan 0.000 0.466 104 D N -0.806 119.578 120.400 -0.026 0.000 2.117 104 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 104 D C 1.884 178.178 176.300 -0.009 0.000 0.987 104 D CA 0.998 54.993 54.000 -0.009 0.000 0.829 104 D CB -0.042 40.750 40.800 -0.013 0.000 0.961 104 D HN 0.104 nan 8.370 nan 0.000 0.460 105 V N 1.356 121.240 119.914 -0.049 0.000 2.515 105 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 105 V C 1.933 178.028 176.094 0.002 0.000 1.058 105 V CA 1.330 63.609 62.300 -0.034 0.000 1.064 105 V CB -0.660 31.096 31.823 -0.113 0.000 0.675 105 V HN 0.190 nan 8.190 nan 0.000 0.461 106 N N 0.302 118.999 118.700 -0.004 0.000 2.062 106 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 106 N C 1.885 177.413 175.510 0.030 0.000 1.042 106 N CA 1.282 54.341 53.050 0.015 0.000 0.845 106 N CB -0.193 38.300 38.487 0.009 0.000 1.024 106 N HN 0.448 nan 8.380 nan 0.000 0.424 107 K N 0.898 121.315 120.400 0.029 0.000 2.089 107 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 107 K C 2.043 178.676 176.600 0.054 0.000 1.048 107 K CA 1.187 57.499 56.287 0.042 0.000 0.926 107 K CB -0.323 32.204 32.500 0.044 0.000 0.714 107 K HN 0.278 nan 8.250 nan 0.000 0.448 108 I N 0.942 121.542 120.570 0.050 0.000 2.142 108 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 108 I C 2.367 178.526 176.117 0.070 0.000 1.078 108 I CA 1.358 62.693 61.300 0.057 0.000 1.343 108 I CB -0.347 37.682 38.000 0.048 0.000 1.046 108 I HN 0.112 nan 8.210 nan 0.000 0.405 109 I N 0.712 121.321 120.570 0.065 0.000 2.252 109 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 109 I C 1.620 177.809 176.117 0.120 0.000 1.102 109 I CA 1.118 62.471 61.300 0.088 0.000 1.385 109 I CB -0.547 37.494 38.000 0.067 0.000 1.064 109 I HN 0.274 nan 8.210 nan 0.000 0.414 110 N N 0.441 119.190 118.700 0.083 0.000 2.575 110 N HA -0.049 4.691 4.740 -0.000 0.000 0.192 110 N C 1.186 176.739 175.510 0.071 0.000 1.200 110 N CA 0.800 53.892 53.050 0.071 0.000 0.897 110 N CB 0.032 38.547 38.487 0.047 0.000 0.990 110 N HN 0.324 nan 8.380 nan 0.000 0.449 111 T N -0.630 113.983 114.554 0.098 0.000 3.023 111 T HA 0.103 4.453 4.350 -0.000 0.000 0.253 111 T C 0.159 174.935 174.700 0.126 0.000 1.038 111 T CA -0.470 61.683 62.100 0.088 0.000 0.962 111 T CB 0.069 68.987 68.868 0.083 0.000 1.018 111 T HN 0.083 nan 8.240 nan 0.000 0.521 112 F N 4.166 124.110 119.950 -0.009 0.000 2.613 112 F HA 0.450 4.977 4.527 -0.000 0.000 0.341 112 F C 0.090 175.879 175.800 -0.019 0.000 1.288 112 F CA -1.128 56.862 58.000 -0.018 0.000 1.103 112 F CB -0.490 38.504 39.000 -0.011 0.000 1.423 112 F HN -0.291 nan 8.300 nan 0.000 0.651 113 K N 6.999 127.214 120.400 -0.309 0.000 2.098 113 K HA 0.354 4.674 4.320 -0.000 0.000 0.261 113 K C -1.359 174.906 176.600 -0.559 0.000 0.987 113 K CA -2.289 53.768 56.287 -0.383 0.000 0.916 113 K CB 0.426 32.822 32.500 -0.173 0.000 1.039 113 K HN 0.172 nan 8.250 nan 0.000 0.455 114 P HA -0.229 nan 4.420 nan 0.000 0.221 114 P C 0.639 177.817 177.300 -0.203 0.000 1.145 114 P CA 1.558 64.444 63.100 -0.356 0.000 0.795 114 P CB -0.107 31.454 31.700 -0.232 0.000 0.775 115 N N 0.840 119.445 118.700 -0.159 0.000 2.028 115 N HA -0.120 4.620 4.740 -0.000 0.000 0.194 115 N C 1.346 176.820 175.510 -0.060 0.000 1.050 115 N CA 1.621 54.618 53.050 -0.087 0.000 0.848 115 N CB -1.437 37.011 38.487 -0.066 0.000 1.038 115 N HN 0.434 nan 8.380 nan 0.000 0.423 116 c N -0.491 118.078 118.600 -0.051 0.000 2.593 116 c HA 0.510 5.080 4.570 -0.000 0.000 0.409 116 c C 1.371 175.504 174.090 0.072 0.000 1.304 116 c CA -0.999 55.327 56.329 -0.005 0.000 2.007 116 c CB -0.138 42.362 42.510 -0.016 0.000 2.614 116 c HN 0.587 nan 8.230 nan 0.000 0.585 117 K N 1.635 122.061 120.400 0.042 0.000 2.432 117 K HA 0.324 4.644 4.320 -0.000 0.000 0.196 117 K C 0.618 177.248 176.600 0.050 0.000 1.038 117 K CA 0.945 57.265 56.287 0.054 0.000 0.986 117 K CB 0.082 32.586 32.500 0.006 0.000 0.782 117 K HN 0.908 nan 8.250 nan 0.000 0.485 118 A N 0.388 123.223 122.820 0.026 0.000 2.582 118 A HA 0.410 4.730 4.320 -0.000 0.000 0.297 118 A C -1.364 176.172 177.584 -0.081 0.000 1.059 118 A CA -0.770 51.249 52.037 -0.030 0.000 0.705 118 A CB 1.352 20.325 19.000 -0.046 0.000 1.279 118 A HN -0.095 nan 8.150 nan 0.000 0.404 119 V N 2.755 122.626 119.914 -0.071 0.000 2.398 119 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 119 V C -0.326 175.711 176.094 -0.095 0.000 1.026 119 V CA -0.193 62.051 62.300 -0.093 0.000 0.868 119 V CB 1.322 33.148 31.823 0.006 0.000 0.982 119 V HN 0.666 nan 8.190 nan 0.000 0.443 120 I N 7.606 128.086 120.570 -0.149 0.000 2.411 120 I HA 0.375 4.545 4.170 -0.000 0.000 0.284 120 I C -2.193 174.028 176.117 0.174 0.000 1.012 120 I CA -2.019 59.292 61.300 0.019 0.000 1.119 120 I CB 2.496 40.536 38.000 0.067 0.000 1.261 120 I HN 0.442 nan 8.210 nan 0.000 0.448 121 P HA 0.123 nan 4.420 nan 0.000 0.270 121 P C -0.557 176.860 177.300 0.195 0.000 1.227 121 P CA 0.084 63.276 63.100 0.154 0.000 0.788 121 P CB 0.918 32.683 31.700 0.107 0.000 0.926 122 T N 0.282 114.938 114.554 0.171 0.000 2.956 122 T HA 0.337 4.687 4.350 -0.000 0.000 0.312 122 T C -1.380 173.412 174.700 0.153 0.000 1.151 122 T CA -0.280 61.904 62.100 0.141 0.000 1.024 122 T CB 0.944 69.867 68.868 0.092 0.000 1.140 122 T HN 0.564 nan 8.240 nan 0.000 0.473 123 H N 2.075 121.159 119.070 0.023 0.000 3.078 123 H HA 0.417 4.973 4.556 -0.000 0.000 0.319 123 H C -0.531 174.795 175.328 -0.003 0.000 0.995 123 H CA -0.573 55.482 56.048 0.012 0.000 1.417 123 H CB 0.240 30.011 29.762 0.014 0.000 1.598 123 H HN 0.674 nan 8.280 nan 0.000 0.515 124 K N 4.083 124.257 120.400 -0.376 0.000 3.244 124 K HA -0.194 4.126 4.320 -0.000 0.000 0.270 124 K C 0.798 177.306 176.600 -0.155 0.000 1.016 124 K CA 0.840 56.941 56.287 -0.309 0.000 0.754 124 K CB -1.558 30.680 32.500 -0.437 0.000 1.326 124 K HN 1.192 nan 8.250 nan 0.000 0.465 125 G N 0.017 108.747 108.800 -0.116 0.000 2.155 125 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 125 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 125 G C -0.288 174.569 174.900 -0.071 0.000 0.983 125 G CA 0.709 45.748 45.100 -0.101 0.000 0.676 125 G HN 0.515 nan 8.290 nan 0.000 0.528 126 E N 0.707 120.888 120.200 -0.031 0.000 2.165 126 E HA 0.317 4.667 4.350 -0.000 0.000 0.266 126 E C 0.284 176.912 176.600 0.046 0.000 0.889 126 E CA -0.990 55.416 56.400 0.011 0.000 0.756 126 E CB 1.125 30.849 29.700 0.040 0.000 1.131 126 E HN 0.282 nan 8.360 nan 0.000 0.411 127 R N 1.824 122.355 120.500 0.051 0.000 2.489 127 R HA 0.257 4.597 4.340 -0.000 0.000 0.287 127 R C 0.325 176.687 176.300 0.103 0.000 1.053 127 R CA 0.053 56.219 56.100 0.110 0.000 1.036 127 R CB 0.677 31.059 30.300 0.137 0.000 0.966 127 R HN 0.622 nan 8.270 nan 0.000 0.432 128 G N 1.603 110.473 108.800 0.117 0.000 3.262 128 G HA2 0.384 4.344 3.960 -0.000 0.000 0.229 128 G HA3 0.384 4.344 3.960 -0.000 0.000 0.229 128 G C -0.760 174.190 174.900 0.084 0.000 1.280 128 G CA -0.561 44.594 45.100 0.093 0.000 0.951 128 G HN 0.496 nan 8.290 nan 0.000 0.589 129 N N 0.303 119.047 118.700 0.072 0.000 2.357 129 N HA 0.487 5.227 4.740 -0.000 0.000 0.284 129 N C -3.004 172.553 175.510 0.078 0.000 1.236 129 N CA -0.916 52.174 53.050 0.067 0.000 0.774 129 N CB 3.040 41.559 38.487 0.053 0.000 1.534 129 N HN 0.255 nan 8.380 nan 0.000 0.478 130 P HA 0.186 nan 4.420 nan 0.000 0.278 130 P C -0.538 176.798 177.300 0.060 0.000 1.238 130 P CA -0.235 62.916 63.100 0.085 0.000 0.794 130 P CB 1.187 32.974 31.700 0.144 0.000 0.955 131 V N 4.263 124.198 119.914 0.035 0.000 2.481 131 V HA 0.156 4.276 4.120 -0.000 0.000 0.286 131 V C 0.620 176.704 176.094 -0.017 0.000 1.042 131 V CA -0.792 61.517 62.300 0.015 0.000 0.928 131 V CB 1.464 33.297 31.823 0.017 0.000 0.986 131 V HN 0.485 nan 8.190 nan 0.000 0.462 132 L N 6.915 128.110 121.223 -0.046 0.000 2.265 132 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 132 L C -0.506 176.286 176.870 -0.131 0.000 1.058 132 L CA 0.239 55.008 54.840 -0.117 0.000 0.809 132 L CB 0.803 42.763 42.059 -0.165 0.000 1.179 132 L HN 0.547 nan 8.230 nan 0.000 0.429 133 I N 4.670 125.181 120.570 -0.098 0.000 2.382 133 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 133 I C 0.562 176.661 176.117 -0.030 0.000 1.002 133 I CA -0.424 60.866 61.300 -0.017 0.000 1.135 133 I CB 1.951 40.014 38.000 0.105 0.000 1.288 133 I HN 0.666 nan 8.210 nan 0.000 0.448 134 S N 5.199 120.811 115.700 -0.146 0.000 2.603 134 S HA 0.201 4.671 4.470 -0.000 0.000 0.268 134 S C 1.137 175.362 174.600 -0.624 0.000 1.317 134 S CA -0.500 57.551 58.200 -0.247 0.000 1.012 134 S CB 1.608 64.828 63.200 0.034 0.000 0.926 134 S HN 0.770 nan 8.310 nan 0.000 0.539 135 K N 1.262 121.128 120.400 -0.891 0.000 2.089 135 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 135 K C 2.242 178.365 176.600 -0.795 0.000 1.048 135 K CA 2.055 57.474 56.287 -1.446 0.000 0.926 135 K CB -0.756 31.402 32.500 -0.570 0.000 0.714 135 K HN 0.854 nan 8.250 nan 0.000 0.448 136 S N 0.140 115.620 115.700 -0.366 0.000 2.420 136 S HA -0.158 4.312 4.470 -0.000 0.000 0.237 136 S C 1.620 176.148 174.600 -0.121 0.000 1.023 136 S CA 1.089 59.185 58.200 -0.173 0.000 0.991 136 S CB -0.193 62.954 63.200 -0.088 0.000 0.792 136 S HN 0.204 nan 8.310 nan 0.000 0.488 137 L N 0.028 121.166 121.223 -0.141 0.000 2.529 137 L HA 0.401 4.741 4.340 -0.000 0.000 0.223 137 L C 1.686 178.661 176.870 0.176 0.000 1.113 137 L CA 0.234 55.085 54.840 0.018 0.000 0.861 137 L CB -1.178 40.909 42.059 0.046 0.000 1.012 137 L HN 0.167 nan 8.230 nan 0.000 0.461 138 F N 1.001 120.963 119.950 0.019 0.000 2.154 138 F HA -0.252 4.275 4.527 -0.000 0.000 0.301 138 F C 2.648 178.457 175.800 0.016 0.000 1.087 138 F CA 0.934 58.946 58.000 0.020 0.000 1.274 138 F CB -2.048 36.972 39.000 0.033 0.000 1.009 138 F HN 0.419 nan 8.300 nan 0.000 0.485 139 N N 0.157 118.977 118.700 0.199 0.000 2.289 139 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 139 N C 1.727 177.286 175.510 0.081 0.000 1.016 139 N CA 1.440 54.557 53.050 0.112 0.000 0.872 139 N CB -0.509 38.021 38.487 0.071 0.000 0.973 139 N HN 0.262 nan 8.380 nan 0.000 0.433 140 E N 0.272 120.524 120.200 0.086 0.000 2.046 140 E HA 0.061 4.411 4.350 -0.000 0.000 0.190 140 E C 2.028 178.662 176.600 0.057 0.000 0.982 140 E CA 0.351 56.787 56.400 0.060 0.000 0.800 140 E CB -0.321 29.413 29.700 0.056 0.000 0.756 140 E HN 0.727 nan 8.360 nan 0.000 0.449 141 I N 1.454 122.072 120.570 0.080 0.000 2.502 141 I HA -0.277 3.893 4.170 -0.000 0.000 0.258 141 I C 2.381 178.513 176.117 0.025 0.000 1.172 141 I CA 1.119 62.450 61.300 0.051 0.000 1.430 141 I CB -0.120 37.914 38.000 0.057 0.000 1.086 141 I HN 0.069 nan 8.210 nan 0.000 0.440 142 E N 1.647 121.866 120.200 0.033 0.000 2.112 142 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 142 E C 1.952 178.552 176.600 0.001 0.000 0.979 142 E CA 1.369 57.775 56.400 0.011 0.000 0.814 142 E CB -0.024 29.689 29.700 0.022 0.000 0.762 142 E HN 0.320 nan 8.360 nan 0.000 0.460 143 K N -0.168 120.238 120.400 0.011 0.000 2.283 143 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 143 K C 0.202 176.801 176.600 -0.002 0.000 1.048 143 K CA -0.051 56.238 56.287 0.003 0.000 0.948 143 K CB -0.171 32.336 32.500 0.011 0.000 0.742 143 K HN 0.087 nan 8.250 nan 0.000 0.458 144 L N 1.493 122.717 121.223 0.001 0.000 2.516 144 L HA -0.065 4.275 4.340 -0.000 0.000 0.288 144 L C 0.234 177.095 176.870 -0.015 0.000 1.246 144 L CA 1.239 56.078 54.840 -0.002 0.000 0.844 144 L CB 0.061 42.121 42.059 0.002 0.000 1.106 144 L HN 0.059 nan 8.230 nan 0.000 0.509 145 R N 0.192 120.684 120.500 -0.014 0.000 2.740 145 R HA 0.581 4.921 4.340 -0.000 0.000 0.273 145 R C 0.491 176.781 176.300 -0.018 0.000 0.998 145 R CA -0.192 55.894 56.100 -0.023 0.000 0.900 145 R CB 1.612 31.898 30.300 -0.023 0.000 1.223 145 R HN 0.797 nan 8.270 nan 0.000 0.466 146 G N 1.548 110.332 108.800 -0.026 0.000 2.685 146 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.329 146 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.329 146 G C 0.165 175.064 174.900 -0.002 0.000 1.271 146 G CA 1.069 46.158 45.100 -0.018 0.000 1.003 146 G HN 0.671 nan 8.290 nan 0.000 0.549 147 D N -0.030 120.375 120.400 0.007 0.000 2.738 147 D HA 0.503 5.143 4.640 -0.000 0.000 0.246 147 D C 1.841 178.154 176.300 0.022 0.000 1.270 147 D CA 0.585 54.598 54.000 0.022 0.000 0.833 147 D CB 0.351 41.169 40.800 0.030 0.000 1.040 147 D HN 0.252 nan 8.370 nan 0.000 0.487 148 V N 0.295 120.218 119.914 0.015 0.000 2.231 148 V HA 0.262 4.382 4.120 -0.000 0.000 0.240 148 V C 1.418 177.524 176.094 0.021 0.000 1.039 148 V CA 1.210 63.520 62.300 0.017 0.000 0.998 148 V CB -1.081 30.750 31.823 0.012 0.000 0.639 148 V HN 0.557 nan 8.190 nan 0.000 0.451 149 G N -1.486 107.325 108.800 0.018 0.000 2.692 149 G HA2 0.170 4.130 3.960 -0.000 0.000 0.686 149 G HA3 0.170 4.130 3.960 -0.000 0.000 0.686 149 G C 0.427 175.341 174.900 0.023 0.000 1.243 149 G CA -0.260 44.852 45.100 0.020 0.000 0.782 149 G HN 0.908 nan 8.290 nan 0.000 0.625 150 A N 1.099 123.933 122.820 0.024 0.000 1.948 150 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 150 A C 2.421 180.025 177.584 0.033 0.000 1.177 150 A CA 2.598 54.653 52.037 0.030 0.000 0.636 150 A CB -0.447 18.571 19.000 0.029 0.000 0.815 150 A HN 1.341 nan 8.150 nan 0.000 0.449 151 R N -0.376 120.145 120.500 0.034 0.000 2.140 151 R HA -0.182 4.158 4.340 -0.000 0.000 0.250 151 R C 1.882 178.205 176.300 0.039 0.000 1.150 151 R CA 2.135 58.259 56.100 0.040 0.000 0.966 151 R CB -0.623 29.701 30.300 0.040 0.000 0.869 151 R HN 0.323 nan 8.270 nan 0.000 0.445 152 V N 1.050 120.984 119.914 0.033 0.000 2.324 152 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 152 V C 2.285 178.398 176.094 0.032 0.000 1.060 152 V CA 2.108 64.426 62.300 0.030 0.000 1.042 152 V CB -0.393 31.445 31.823 0.025 0.000 0.650 152 V HN 0.376 nan 8.190 nan 0.000 0.450 153 I N -0.698 119.891 120.570 0.032 0.000 2.353 153 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 153 I C 2.242 178.380 176.117 0.034 0.000 1.119 153 I CA 1.258 62.578 61.300 0.033 0.000 1.417 153 I CB -0.268 37.754 38.000 0.036 0.000 1.078 153 I HN 0.257 nan 8.210 nan 0.000 0.421 154 L N 0.480 121.725 121.223 0.038 0.000 2.056 154 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 154 L C 1.889 178.792 176.870 0.055 0.000 1.078 154 L CA 1.169 56.034 54.840 0.041 0.000 0.749 154 L CB -0.785 41.301 42.059 0.045 0.000 0.901 154 L HN 0.322 nan 8.230 nan 0.000 0.433 155 N N 0.391 119.124 118.700 0.056 0.000 2.571 155 N HA -0.140 4.600 4.740 -0.000 0.000 0.189 155 N C 1.586 177.125 175.510 0.048 0.000 1.154 155 N CA 0.820 53.905 53.050 0.059 0.000 0.907 155 N CB 0.107 38.625 38.487 0.051 0.000 0.977 155 N HN 0.433 nan 8.380 nan 0.000 0.449 156 K N 0.725 121.149 120.400 0.041 0.000 2.348 156 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 156 K C 0.484 177.103 176.600 0.032 0.000 1.052 156 K CA -0.088 56.219 56.287 0.033 0.000 1.004 156 K CB 0.327 32.843 32.500 0.028 0.000 0.873 156 K HN 0.041 nan 8.250 nan 0.000 0.523 157 I N 0.376 120.966 120.570 0.034 0.000 2.823 157 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 157 I C -0.079 176.058 176.117 0.035 0.000 1.091 157 I CA -0.639 60.678 61.300 0.028 0.000 1.365 157 I CB 0.147 38.159 38.000 0.020 0.000 1.427 157 I HN -0.125 nan 8.210 nan 0.000 0.583 158 K N 4.350 124.766 120.400 0.028 0.000 2.405 158 K HA 0.054 4.374 4.320 -0.000 0.000 0.276 158 K C 0.736 177.364 176.600 0.046 0.000 1.099 158 K CA 0.657 56.964 56.287 0.033 0.000 1.120 158 K CB -1.032 31.482 32.500 0.023 0.000 0.877 158 K HN 0.806 nan 8.250 nan 0.000 0.472 159 I N 2.056 122.667 120.570 0.068 0.000 2.450 159 I HA -0.364 3.806 4.170 -0.000 0.000 0.260 159 I C 2.239 178.426 176.117 0.116 0.000 1.145 159 I CA 2.561 63.928 61.300 0.111 0.000 1.413 159 I CB 0.105 38.167 38.000 0.104 0.000 1.090 159 I HN 0.879 nan 8.210 nan 0.000 0.445 160 E N 0.539 120.781 120.200 0.070 0.000 2.042 160 E HA -0.176 4.174 4.350 -0.000 0.000 0.189 160 E C 1.150 177.770 176.600 0.033 0.000 0.974 160 E CA 0.815 57.250 56.400 0.059 0.000 0.806 160 E CB -0.899 28.824 29.700 0.039 0.000 0.769 160 E HN 0.661 nan 8.360 nan 0.000 0.451 161 E N 2.019 122.225 120.200 0.011 0.000 2.594 161 E HA 0.086 4.436 4.350 -0.000 0.000 0.300 161 E C -0.443 176.134 176.600 -0.038 0.000 1.568 161 E CA -0.125 56.269 56.400 -0.011 0.000 1.811 161 E CB -0.141 29.553 29.700 -0.010 0.000 1.458 161 E HN 0.188 nan 8.360 nan 0.000 0.470 162 L N 1.529 122.708 121.223 -0.074 0.000 2.492 162 L HA 0.284 4.624 4.340 -0.000 0.000 0.258 162 L C -0.822 175.781 176.870 -0.444 0.000 1.028 162 L CA -0.427 54.278 54.840 -0.224 0.000 0.900 162 L CB 0.738 42.685 42.059 -0.187 0.000 1.191 162 L HN 0.168 nan 8.230 nan 0.000 0.459 163 c N 2.810 121.208 118.600 -0.337 0.000 2.767 163 c HA 0.494 5.064 4.570 -0.000 0.000 0.353 163 c C 0.103 173.822 174.090 -0.618 0.000 1.376 163 c CA 0.066 56.230 56.329 -0.274 0.000 2.284 163 c CB -0.278 42.184 42.510 -0.079 0.000 2.535 163 c HN 0.691 nan 8.230 nan 0.000 0.745 164 F N 0.644 120.622 119.950 0.046 0.000 2.713 164 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 164 F C -0.310 175.515 175.800 0.041 0.000 1.141 164 F CA -0.950 57.075 58.000 0.043 0.000 0.939 164 F CB 1.306 40.325 39.000 0.033 0.000 1.325 164 F HN 0.396 nan 8.300 nan 0.000 0.453 165 I N -0.543 120.179 120.570 0.254 0.000 2.710 165 I HA 0.397 4.566 4.170 -0.000 0.000 0.290 165 I C -0.898 175.298 176.117 0.133 0.000 1.318 165 I CA -0.744 60.648 61.300 0.153 0.000 1.045 165 I CB 1.486 39.550 38.000 0.107 0.000 1.307 165 I HN 0.472 nan 8.210 nan 0.000 0.424 166 E N 3.415 123.675 120.200 0.100 0.000 2.413 166 E HA 0.340 4.690 4.350 -0.000 0.000 0.263 166 E C -0.614 176.048 176.600 0.104 0.000 1.015 166 E CA 0.267 56.723 56.400 0.094 0.000 0.916 166 E CB 1.531 31.268 29.700 0.062 0.000 0.947 166 E HN 0.745 nan 8.360 nan 0.000 0.440 167 C N 0.895 120.274 119.300 0.132 0.000 3.307 167 C HA 0.407 4.867 4.460 -0.000 0.000 0.350 167 C C 0.653 175.717 174.990 0.124 0.000 1.549 167 C CA -0.766 58.312 59.018 0.100 0.000 1.396 167 C CB 1.174 28.960 27.740 0.077 0.000 1.970 167 C HN 0.867 nan 8.230 nan 0.000 0.441 168 S N 0.364 116.082 115.700 0.030 0.000 2.617 168 S HA 0.154 4.624 4.470 -0.000 0.000 0.259 168 S C 0.721 175.099 174.600 -0.370 0.000 1.301 168 S CA 0.067 58.219 58.200 -0.079 0.000 0.984 168 S CB 0.169 63.330 63.200 -0.066 0.000 0.954 168 S HN 0.771 nan 8.310 nan 0.000 0.572 169 E N 0.939 120.726 120.200 -0.689 0.000 2.114 169 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 169 E C 2.209 178.615 176.600 -0.324 0.000 1.008 169 E CA 1.221 57.127 56.400 -0.823 0.000 0.810 169 E CB -1.046 28.379 29.700 -0.459 0.000 0.739 169 E HN 0.889 nan 8.360 nan 0.000 0.456 170 G N 1.038 109.739 108.800 -0.164 0.000 2.606 170 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.221 170 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.221 170 G C 1.614 176.525 174.900 0.019 0.000 1.152 170 G CA 1.233 46.332 45.100 -0.001 0.000 0.765 170 G HN 0.226 nan 8.290 nan 0.000 0.595 171 V N -0.131 119.778 119.914 -0.008 0.000 3.140 171 V HA -0.032 4.088 4.120 -0.000 0.000 0.269 171 V C 2.271 178.390 176.094 0.041 0.000 1.149 171 V CA 1.163 63.483 62.300 0.034 0.000 1.162 171 V CB -0.102 31.753 31.823 0.053 0.000 0.756 171 V HN 0.259 nan 8.190 nan 0.000 0.523 172 L N -1.629 119.602 121.223 0.014 0.000 2.685 172 L HA 0.395 4.735 4.340 -0.000 0.000 0.235 172 L C 0.847 177.730 176.870 0.021 0.000 1.070 172 L CA 0.679 55.536 54.840 0.029 0.000 0.888 172 L CB 0.322 42.407 42.059 0.044 0.000 1.203 172 L HN 0.111 nan 8.230 nan 0.000 0.499 173 I N 1.503 122.082 120.570 0.015 0.000 2.293 173 I HA 0.053 4.223 4.170 -0.000 0.000 0.299 173 I C -0.054 176.151 176.117 0.147 0.000 1.153 173 I CA -0.362 60.959 61.300 0.034 0.000 1.302 173 I CB -0.195 37.763 38.000 -0.070 0.000 1.460 173 I HN 0.156 nan 8.210 nan 0.000 0.552 174 D N 5.303 125.747 120.400 0.073 0.000 2.313 174 D HA 0.041 4.681 4.640 -0.000 0.000 0.247 174 D C 1.308 177.642 176.300 0.057 0.000 1.094 174 D CA -0.469 53.551 54.000 0.032 0.000 0.925 174 D CB 1.171 41.945 40.800 -0.044 0.000 1.188 174 D HN 0.313 nan 8.370 nan 0.000 0.430 175 I N 1.780 122.343 120.570 -0.011 0.000 2.236 175 I HA -0.268 3.902 4.170 -0.000 0.000 0.249 175 I C 0.850 176.993 176.117 0.043 0.000 1.102 175 I CA 1.668 62.996 61.300 0.047 0.000 1.365 175 I CB -0.402 37.530 38.000 -0.114 0.000 1.051 175 I HN 0.569 nan 8.210 nan 0.000 0.420 176 D N 1.288 121.650 120.400 -0.063 0.000 2.117 176 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 176 D C 1.428 177.758 176.300 0.051 0.000 0.982 176 D CA 1.367 55.394 54.000 0.045 0.000 0.828 176 D CB -0.072 40.747 40.800 0.031 0.000 0.967 176 D HN 0.368 nan 8.370 nan 0.000 0.464 177 K N 1.152 121.567 120.400 0.025 0.000 2.360 177 K HA 0.389 4.709 4.320 -0.000 0.000 0.225 177 K C 0.387 176.991 176.600 0.007 0.000 1.246 177 K CA 0.482 56.778 56.287 0.016 0.000 1.198 177 K CB -1.208 31.296 32.500 0.006 0.000 1.348 177 K HN 0.474 nan 8.250 nan 0.000 0.232 178 K N 0.000 120.414 120.400 0.023 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.294 56.287 0.012 0.000 0.838 178 K CB 0.000 32.509 32.500 0.015 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543