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 2qss_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 L N 2.910 124.099 121.223 -0.057 0.000 2.395 2 L HA 0.397 4.741 4.340 0.007 0.000 0.269 2 L C 0.399 177.237 176.870 -0.052 0.000 1.133 2 L CA -0.398 54.402 54.840 -0.066 0.000 0.812 2 L CB 1.039 43.041 42.059 -0.095 0.000 1.125 2 L HN 0.615 nan 8.230 nan 0.000 0.452 3 T N -1.141 113.384 114.554 -0.047 0.000 2.748 3 T HA 0.196 4.550 4.350 0.007 0.000 0.304 3 T C 1.262 175.938 174.700 -0.041 0.000 1.041 3 T CA -0.052 62.025 62.100 -0.038 0.000 1.033 3 T CB 1.192 70.041 68.868 -0.032 0.000 0.995 3 T HN 0.672 nan 8.240 nan 0.000 0.536 4 A N -0.007 122.793 122.820 -0.033 0.000 1.978 4 A HA -0.104 4.220 4.320 0.007 0.000 0.220 4 A C 2.323 179.889 177.584 -0.030 0.000 1.170 4 A CA 1.921 53.940 52.037 -0.031 0.000 0.636 4 A CB -1.123 17.863 19.000 -0.023 0.000 0.810 4 A HN 1.043 nan 8.150 nan 0.000 0.448 5 E N -0.150 120.034 120.200 -0.027 0.000 2.077 5 E HA -0.228 4.126 4.350 0.007 0.000 0.193 5 E C 1.893 178.474 176.600 -0.032 0.000 0.989 5 E CA 1.436 57.822 56.400 -0.023 0.000 0.800 5 E CB -0.124 29.564 29.700 -0.020 0.000 0.746 5 E HN 0.770 nan 8.360 nan 0.000 0.452 6 E N 0.348 120.520 120.200 -0.047 0.000 2.072 6 E HA -0.192 4.163 4.350 0.007 0.000 0.191 6 E C 2.095 178.640 176.600 -0.092 0.000 0.985 6 E CA 0.987 57.344 56.400 -0.072 0.000 0.801 6 E CB -0.037 29.614 29.700 -0.082 0.000 0.750 6 E HN 0.103 nan 8.360 nan 0.000 0.452 7 K N 0.961 121.312 120.400 -0.082 0.000 2.097 7 K HA -0.107 4.217 4.320 0.007 0.000 0.205 7 K C 2.059 178.625 176.600 -0.056 0.000 1.050 7 K CA 1.148 57.381 56.287 -0.090 0.000 0.938 7 K CB -0.051 32.403 32.500 -0.078 0.000 0.718 7 K HN 0.082 nan 8.250 nan 0.000 0.442 8 A N 0.988 123.790 122.820 -0.030 0.000 1.898 8 A HA -0.032 4.292 4.320 0.007 0.000 0.216 8 A C 2.357 179.958 177.584 0.028 0.000 1.181 8 A CA 1.633 53.670 52.037 -0.001 0.000 0.620 8 A CB -0.905 18.096 19.000 0.001 0.000 0.819 8 A HN 0.463 nan 8.150 nan 0.000 0.442 9 A N -0.563 122.268 122.820 0.020 0.000 1.865 9 A HA -0.080 4.244 4.320 0.007 0.000 0.217 9 A C 2.263 179.920 177.584 0.123 0.000 1.191 9 A CA 1.954 54.026 52.037 0.059 0.000 0.623 9 A CB -1.113 17.898 19.000 0.018 0.000 0.826 9 A HN 0.415 nan 8.150 nan 0.000 0.444 10 V N -0.341 119.578 119.914 0.008 0.000 2.343 10 V HA -0.222 3.902 4.120 0.007 0.000 0.247 10 V C 2.785 178.995 176.094 0.193 0.000 1.051 10 V CA 2.544 64.816 62.300 -0.046 0.000 1.036 10 V CB -0.931 30.626 31.823 -0.443 0.000 0.654 10 V HN 0.662 nan 8.190 nan 0.000 0.451 11 T N -0.002 114.614 114.554 0.104 0.000 2.777 11 T HA -0.088 4.266 4.350 0.007 0.000 0.266 11 T C 2.023 176.845 174.700 0.203 0.000 1.040 11 T CA 1.419 63.605 62.100 0.142 0.000 1.141 11 T CB -0.369 68.528 68.868 0.049 0.000 0.868 11 T HN 0.562 nan 8.240 nan 0.000 0.444 12 A N 1.088 124.014 122.820 0.177 0.000 1.902 12 A HA -0.027 4.297 4.320 0.007 0.000 0.217 12 A C 2.008 179.723 177.584 0.218 0.000 1.181 12 A CA 1.311 53.443 52.037 0.160 0.000 0.623 12 A CB -0.983 18.096 19.000 0.131 0.000 0.818 12 A HN 0.458 nan 8.150 nan 0.000 0.443 13 F N -0.826 119.239 119.950 0.193 0.000 2.075 13 F HA -0.196 4.340 4.527 0.014 0.000 0.297 13 F C 2.248 178.181 175.800 0.222 0.000 1.113 13 F CA 1.788 59.918 58.000 0.217 0.000 1.218 13 F CB -0.425 38.802 39.000 0.378 0.000 0.984 13 F HN 0.513 nan 8.300 nan 0.000 0.472 14 W N 1.177 122.581 121.300 0.172 0.000 2.374 14 W HA -0.125 4.539 4.660 0.008 0.000 0.288 14 W C 2.278 178.748 176.519 -0.081 0.000 1.218 14 W CA 1.270 58.646 57.345 0.053 0.000 1.245 14 W CB -0.777 28.831 29.460 0.248 0.000 1.126 14 W HN 0.205 nan 8.180 nan 0.000 0.545 15 G N 1.135 109.975 108.800 0.067 0.000 2.442 15 G HA2 -0.353 3.612 3.960 0.007 0.000 0.219 15 G HA3 -0.353 3.612 3.960 0.007 0.000 0.219 15 G C 1.480 176.278 174.900 -0.171 0.000 1.141 15 G CA 1.458 46.530 45.100 -0.046 0.000 0.763 15 G HN 0.434 nan 8.290 nan 0.000 0.554 16 K N 0.252 120.506 120.400 -0.243 0.000 2.242 16 K HA 0.198 4.522 4.320 0.007 0.000 0.200 16 K C 0.990 177.345 176.600 -0.407 0.000 1.050 16 K CA 0.351 56.476 56.287 -0.270 0.000 0.981 16 K CB -0.327 32.050 32.500 -0.205 0.000 0.795 16 K HN 0.247 nan 8.250 nan 0.000 0.477 17 V N 1.271 120.773 119.914 -0.687 0.000 2.686 17 V HA 0.238 4.362 4.120 0.007 0.000 0.295 17 V C -0.359 175.422 176.094 -0.522 0.000 1.055 17 V CA -1.114 60.682 62.300 -0.841 0.000 1.050 17 V CB 0.926 31.735 31.823 -1.690 0.000 0.984 17 V HN 0.080 nan 8.190 nan 0.000 0.482 18 K N 3.981 124.239 120.400 -0.237 0.000 2.284 18 K HA 0.349 4.673 4.320 0.007 0.000 0.287 18 K C 0.351 176.935 176.600 -0.027 0.000 1.081 18 K CA -0.065 56.152 56.287 -0.116 0.000 0.910 18 K CB 1.486 33.967 32.500 -0.032 0.000 1.088 18 K HN 0.952 nan 8.250 nan 0.000 0.478 19 V N -1.045 118.781 119.914 -0.147 0.000 3.253 19 V HA 0.019 4.143 4.120 0.007 0.000 0.320 19 V C 0.782 176.839 176.094 -0.061 0.000 1.442 19 V CA -0.141 62.095 62.300 -0.106 0.000 1.097 19 V CB -0.180 31.447 31.823 -0.328 0.000 1.008 19 V HN 0.548 nan 8.190 nan 0.000 0.463 20 D N 0.829 121.195 120.400 -0.057 0.000 2.350 20 D HA -0.150 4.494 4.640 0.007 0.000 0.216 20 D C 1.422 177.707 176.300 -0.026 0.000 0.968 20 D CA 1.277 55.257 54.000 -0.034 0.000 0.894 20 D CB -0.011 40.769 40.800 -0.034 0.000 0.909 20 D HN 0.649 nan 8.370 nan 0.000 0.520 21 E N -0.540 119.638 120.200 -0.036 0.000 2.511 21 E HA 0.116 4.471 4.350 0.007 0.000 0.209 21 E C 1.756 178.329 176.600 -0.044 0.000 0.986 21 E CA -0.160 56.215 56.400 -0.042 0.000 0.974 21 E CB 0.783 30.449 29.700 -0.057 0.000 1.030 21 E HN 0.036 nan 8.360 nan 0.000 0.490 22 V N 0.854 120.748 119.914 -0.034 0.000 2.332 22 V HA -0.223 3.902 4.120 0.007 0.000 0.248 22 V C 2.260 178.347 176.094 -0.011 0.000 1.055 22 V CA 2.297 64.581 62.300 -0.026 0.000 1.038 22 V CB -0.694 31.148 31.823 0.032 0.000 0.651 22 V HN 0.442 nan 8.190 nan 0.000 0.450 23 G N -0.290 108.518 108.800 0.014 0.000 2.402 23 G HA2 -0.115 3.849 3.960 0.007 0.000 0.216 23 G HA3 -0.115 3.849 3.960 0.007 0.000 0.216 23 G C 1.634 176.530 174.900 -0.008 0.000 1.162 23 G CA 0.849 45.956 45.100 0.012 0.000 0.777 23 G HN 0.580 nan 8.290 nan 0.000 0.539 24 G N 0.388 109.182 108.800 -0.010 0.000 2.418 24 G HA2 -0.200 3.764 3.960 0.007 0.000 0.217 24 G HA3 -0.200 3.764 3.960 0.007 0.000 0.217 24 G C 1.538 176.422 174.900 -0.026 0.000 1.158 24 G CA 1.195 46.286 45.100 -0.014 0.000 0.771 24 G HN 0.520 nan 8.290 nan 0.000 0.545 25 E N 0.411 120.588 120.200 -0.039 0.000 2.077 25 E HA -0.051 4.303 4.350 0.007 0.000 0.193 25 E C 2.801 179.374 176.600 -0.045 0.000 0.989 25 E CA 0.947 57.316 56.400 -0.051 0.000 0.800 25 E CB -0.212 29.444 29.700 -0.073 0.000 0.746 25 E HN 0.340 nan 8.360 nan 0.000 0.452 26 A N 1.441 124.237 122.820 -0.040 0.000 1.902 26 A HA -0.145 4.179 4.320 0.007 0.000 0.217 26 A C 2.236 179.809 177.584 -0.018 0.000 1.181 26 A CA 0.906 52.924 52.037 -0.032 0.000 0.623 26 A CB -0.661 18.315 19.000 -0.041 0.000 0.818 26 A HN 0.381 nan 8.150 nan 0.000 0.443 27 L N -0.682 120.530 121.223 -0.018 0.000 2.056 27 L HA -0.125 4.219 4.340 0.007 0.000 0.207 27 L C 2.650 179.487 176.870 -0.054 0.000 1.078 27 L CA 1.598 56.422 54.840 -0.026 0.000 0.749 27 L CB -0.931 41.123 42.059 -0.008 0.000 0.901 27 L HN 0.501 nan 8.230 nan 0.000 0.433 28 G N -0.448 108.327 108.800 -0.043 0.000 2.446 28 G HA2 -0.282 3.682 3.960 0.007 0.000 0.217 28 G HA3 -0.282 3.682 3.960 0.007 0.000 0.217 28 G C 1.677 176.547 174.900 -0.050 0.000 1.168 28 G CA 0.493 45.565 45.100 -0.047 0.000 0.771 28 G HN 0.311 nan 8.290 nan 0.000 0.551 29 R N -0.602 119.872 120.500 -0.043 0.000 2.096 29 R HA 0.020 4.364 4.340 0.007 0.000 0.235 29 R C 2.526 178.804 176.300 -0.036 0.000 1.127 29 R CA 1.025 57.095 56.100 -0.049 0.000 0.968 29 R CB -0.529 29.747 30.300 -0.040 0.000 0.861 29 R HN 0.368 nan 8.270 nan 0.000 0.440 30 L N 1.222 122.455 121.223 0.018 0.000 2.013 30 L HA -0.197 4.148 4.340 0.007 0.000 0.212 30 L C 1.940 178.818 176.870 0.014 0.000 1.073 30 L CA 1.765 56.665 54.840 0.100 0.000 0.753 30 L CB -0.255 41.846 42.059 0.070 0.000 0.890 30 L HN 0.145 nan 8.230 nan 0.000 0.432 31 L N -2.140 119.055 121.223 -0.046 0.000 2.217 31 L HA -0.108 4.236 4.340 0.007 0.000 0.211 31 L C 2.281 179.099 176.870 -0.086 0.000 1.107 31 L CA 0.418 55.219 54.840 -0.065 0.000 0.783 31 L CB -0.572 41.446 42.059 -0.068 0.000 0.919 31 L HN 0.128 nan 8.230 nan 0.000 0.442 32 V N -0.780 119.076 119.914 -0.097 0.000 2.346 32 V HA -0.144 3.980 4.120 0.007 0.000 0.244 32 V C 2.320 178.303 176.094 -0.185 0.000 1.037 32 V CA 1.107 63.341 62.300 -0.110 0.000 1.029 32 V CB 0.216 31.983 31.823 -0.093 0.000 0.663 32 V HN 0.160 nan 8.190 nan 0.000 0.454 33 V N -1.443 118.296 119.914 -0.293 0.000 2.591 33 V HA -0.078 4.046 4.120 0.007 0.000 0.249 33 V C 0.657 176.268 176.094 -0.804 0.000 1.053 33 V CA 1.215 63.171 62.300 -0.573 0.000 1.068 33 V CB -0.524 30.848 31.823 -0.752 0.000 0.689 33 V HN 0.620 nan 8.190 nan 0.000 0.462 34 Y N -0.844 119.256 120.300 -0.333 0.000 2.748 34 Y HA 0.408 4.960 4.550 0.004 0.000 0.359 34 Y C -2.087 173.328 175.900 -0.809 0.000 1.030 34 Y CA -2.636 54.983 58.100 -0.802 0.000 1.169 34 Y CB 0.557 38.332 38.460 -1.142 0.000 1.127 34 Y HN 0.168 nan 8.280 nan 0.000 0.644 35 P HA -0.139 nan 4.420 nan 0.000 0.225 35 P C 1.225 178.535 177.300 0.016 0.000 1.148 35 P CA 1.237 64.290 63.100 -0.078 0.000 0.779 35 P CB -0.076 31.640 31.700 0.026 0.000 0.780 36 W N 0.163 121.531 121.300 0.113 0.000 2.421 36 W HA -0.136 4.525 4.660 0.003 0.000 0.270 36 W C 1.518 178.098 176.519 0.102 0.000 1.233 36 W CA 1.490 58.877 57.345 0.069 0.000 1.226 36 W CB -2.478 27.019 29.460 0.061 0.000 1.121 36 W HN -0.067 nan 8.180 nan 0.000 0.579 37 T N -1.443 112.950 114.554 -0.269 0.000 3.007 37 T HA -0.203 4.151 4.350 0.007 0.000 0.270 37 T C 1.528 176.417 174.700 0.315 0.000 1.107 37 T CA 1.573 63.747 62.100 0.124 0.000 1.118 37 T CB -0.603 68.279 68.868 0.023 0.000 0.889 37 T HN 0.496 nan 8.240 nan 0.000 0.506 38 Q N 0.486 120.375 119.800 0.149 0.000 2.291 38 Q HA -0.037 4.307 4.340 0.007 0.000 0.206 38 Q C 2.465 178.518 176.000 0.089 0.000 0.976 38 Q CA 0.932 56.838 55.803 0.171 0.000 0.875 38 Q CB -0.285 28.503 28.738 0.084 0.000 0.927 38 Q HN 0.567 nan 8.270 nan 0.000 0.450 39 R N 0.327 120.790 120.500 -0.061 0.000 2.117 39 R HA -0.164 4.181 4.340 0.007 0.000 0.243 39 R C 1.343 177.427 176.300 -0.360 0.000 1.143 39 R CA 1.370 57.314 56.100 -0.260 0.000 0.968 39 R CB -0.101 29.930 30.300 -0.448 0.000 0.863 39 R HN 0.241 nan 8.270 nan 0.000 0.444 40 F N -1.449 118.393 119.950 -0.181 0.000 2.780 40 F HA 0.039 4.570 4.527 0.007 0.000 0.299 40 F C 0.486 175.731 175.800 -0.924 0.000 1.146 40 F CA 0.248 57.923 58.000 -0.542 0.000 1.428 40 F CB 0.413 38.958 39.000 -0.758 0.000 1.115 40 F HN -0.047 nan 8.300 nan 0.000 0.583 41 F N -0.747 119.112 119.950 -0.151 0.000 2.835 41 F HA 0.192 4.722 4.527 0.006 0.000 0.342 41 F C 1.552 177.204 175.800 -0.247 0.000 1.202 41 F CA -0.758 56.967 58.000 -0.459 0.000 1.240 41 F CB -0.425 38.206 39.000 -0.615 0.000 1.005 41 F HN -0.101 nan 8.300 nan 0.000 0.507 42 E N 0.868 121.052 120.200 -0.026 0.000 2.130 42 E HA -0.228 4.126 4.350 0.007 0.000 0.196 42 E C 2.177 178.838 176.600 0.102 0.000 0.998 42 E CA 1.796 58.218 56.400 0.036 0.000 0.806 42 E CB 0.158 29.859 29.700 0.001 0.000 0.738 42 E HN 0.357 nan 8.360 nan 0.000 0.459 43 S N -0.695 115.076 115.700 0.117 0.000 2.555 43 S HA -0.068 4.406 4.470 0.007 0.000 0.230 43 S C 1.325 176.170 174.600 0.409 0.000 0.978 43 S CA 0.179 58.510 58.200 0.218 0.000 0.934 43 S CB -0.254 63.067 63.200 0.202 0.000 0.766 43 S HN 0.209 nan 8.310 nan 0.000 0.533 44 F N 2.396 122.403 119.950 0.095 0.000 2.710 44 F HA 0.400 4.931 4.527 0.007 0.000 0.298 44 F C 2.001 177.832 175.800 0.051 0.000 1.137 44 F CA -0.398 57.650 58.000 0.080 0.000 1.444 44 F CB -0.518 38.542 39.000 0.100 0.000 1.111 44 F HN 0.499 nan 8.300 nan 0.000 0.580 45 G N -0.084 108.853 108.800 0.227 0.000 2.662 45 G HA2 -0.247 3.717 3.960 0.007 0.000 0.236 45 G HA3 -0.247 3.717 3.960 0.007 0.000 0.236 45 G C -0.656 174.307 174.900 0.104 0.000 1.212 45 G CA -0.217 44.958 45.100 0.126 0.000 0.968 45 G HN 0.135 nan 8.290 nan 0.000 0.576 46 D N 1.820 122.265 120.400 0.075 0.000 2.344 46 D HA 0.490 5.134 4.640 0.007 0.000 0.253 46 D C 1.053 177.389 176.300 0.060 0.000 1.255 46 D CA 0.031 54.064 54.000 0.055 0.000 0.894 46 D CB 0.070 40.891 40.800 0.035 0.000 1.067 46 D HN 0.434 nan 8.370 nan 0.000 0.492 47 L N 2.914 124.172 121.223 0.059 0.000 3.202 47 L HA 0.112 4.456 4.340 0.007 0.000 0.278 47 L C 1.756 178.645 176.870 0.031 0.000 1.268 47 L CA -0.223 54.647 54.840 0.050 0.000 1.034 47 L CB 0.268 42.368 42.059 0.068 0.000 1.407 47 L HN 0.280 nan 8.230 nan 0.000 0.581 48 S N -1.615 114.101 115.700 0.026 0.000 2.470 48 S HA 0.024 4.498 4.470 0.007 0.000 0.225 48 S C 0.967 175.573 174.600 0.011 0.000 1.006 48 S CA 0.579 58.791 58.200 0.019 0.000 0.934 48 S CB -0.222 62.989 63.200 0.018 0.000 0.778 48 S HN 0.478 nan 8.310 nan 0.000 0.517 49 T N -3.541 111.017 114.554 0.007 0.000 2.883 49 T HA 0.803 5.157 4.350 0.007 0.000 0.296 49 T C 1.023 175.718 174.700 -0.008 0.000 1.117 49 T CA -0.360 61.739 62.100 -0.002 0.000 1.006 49 T CB 1.304 70.171 68.868 -0.002 0.000 1.191 49 T HN 0.134 nan 8.240 nan 0.000 0.508 50 A N 1.121 123.932 122.820 -0.016 0.000 1.892 50 A HA -0.107 4.217 4.320 0.007 0.000 0.218 50 A C 1.915 179.486 177.584 -0.022 0.000 1.188 50 A CA 2.174 54.196 52.037 -0.025 0.000 0.631 50 A CB -1.189 17.791 19.000 -0.033 0.000 0.822 50 A HN 0.905 nan 8.150 nan 0.000 0.447 51 D N -0.238 120.152 120.400 -0.018 0.000 2.117 51 D HA -0.034 4.610 4.640 0.007 0.000 0.197 51 D C 2.284 178.577 176.300 -0.012 0.000 0.987 51 D CA 1.484 55.474 54.000 -0.017 0.000 0.829 51 D CB -0.454 40.337 40.800 -0.015 0.000 0.961 51 D HN 0.426 nan 8.370 nan 0.000 0.460 52 A N 0.641 123.458 122.820 -0.005 0.000 1.877 52 A HA -0.154 4.171 4.320 0.007 0.000 0.216 52 A C 2.565 180.152 177.584 0.005 0.000 1.186 52 A CA 1.406 53.445 52.037 0.002 0.000 0.620 52 A CB -0.834 18.171 19.000 0.009 0.000 0.822 52 A HN 0.141 nan 8.150 nan 0.000 0.443 53 V N 0.054 119.970 119.914 0.003 0.000 2.255 53 V HA -0.315 3.809 4.120 0.007 0.000 0.247 53 V C 2.686 178.776 176.094 -0.006 0.000 1.051 53 V CA 2.159 64.461 62.300 0.004 0.000 1.018 53 V CB -0.691 31.126 31.823 -0.009 0.000 0.641 53 V HN 0.518 nan 8.190 nan 0.000 0.445 54 M N 0.034 119.623 119.600 -0.018 0.000 2.229 54 M HA -0.052 4.432 4.480 0.007 0.000 0.264 54 M C 1.623 177.909 176.300 -0.023 0.000 1.063 54 M CA 1.355 56.640 55.300 -0.025 0.000 1.114 54 M CB -1.247 31.333 32.600 -0.032 0.000 1.387 54 M HN 0.433 nan 8.290 nan 0.000 0.420 55 N N 0.466 119.155 118.700 -0.018 0.000 2.280 55 N HA -0.009 4.735 4.740 0.007 0.000 0.192 55 N C 0.337 175.836 175.510 -0.017 0.000 1.109 55 N CA -0.018 53.021 53.050 -0.019 0.000 0.855 55 N CB -0.022 38.455 38.487 -0.018 0.000 0.974 55 N HN 0.334 nan 8.380 nan 0.000 0.482 56 N N 2.768 121.462 118.700 -0.010 0.000 2.434 56 N HA 0.007 4.751 4.740 0.007 0.000 0.268 56 N C -1.724 173.762 175.510 -0.040 0.000 1.256 56 N CA -1.021 52.022 53.050 -0.011 0.000 0.914 56 N CB 1.496 39.995 38.487 0.021 0.000 1.088 56 N HN -0.008 nan 8.380 nan 0.000 0.478 57 P HA -0.069 nan 4.420 nan 0.000 0.220 57 P C 0.866 178.088 177.300 -0.130 0.000 1.148 57 P CA 1.244 64.300 63.100 -0.073 0.000 0.803 57 P CB 0.372 32.034 31.700 -0.063 0.000 0.782 58 K N -0.600 119.673 120.400 -0.212 0.000 2.097 58 K HA -0.047 4.277 4.320 0.007 0.000 0.205 58 K C 1.900 178.223 176.600 -0.461 0.000 1.050 58 K CA 1.011 57.009 56.287 -0.481 0.000 0.938 58 K CB -0.660 31.381 32.500 -0.764 0.000 0.718 58 K HN 0.011 nan 8.250 nan 0.000 0.442 59 V N 1.924 121.745 119.914 -0.154 0.000 2.295 59 V HA -0.254 3.870 4.120 0.007 0.000 0.246 59 V C 2.066 178.174 176.094 0.023 0.000 1.049 59 V CA 1.697 64.024 62.300 0.046 0.000 1.024 59 V CB -0.341 31.516 31.823 0.057 0.000 0.648 59 V HN 0.290 nan 8.190 nan 0.000 0.447 60 K N 0.231 120.617 120.400 -0.024 0.000 2.026 60 K HA -0.140 4.184 4.320 0.007 0.000 0.208 60 K C 2.318 178.912 176.600 -0.010 0.000 1.048 60 K CA 1.535 57.811 56.287 -0.018 0.000 0.929 60 K CB -0.428 32.053 32.500 -0.031 0.000 0.713 60 K HN 0.471 nan 8.250 nan 0.000 0.439 61 A N 0.946 123.747 122.820 -0.031 0.000 1.898 61 A HA -0.220 4.104 4.320 0.007 0.000 0.216 61 A C 1.983 179.596 177.584 0.049 0.000 1.181 61 A CA 1.831 53.861 52.037 -0.013 0.000 0.620 61 A CB -0.732 18.237 19.000 -0.052 0.000 0.819 61 A HN 0.390 nan 8.150 nan 0.000 0.442 62 H N -0.369 118.692 119.070 -0.015 0.000 2.326 62 H HA 0.008 4.568 4.556 0.007 0.000 0.301 62 H C 2.171 177.571 175.328 0.120 0.000 1.081 62 H CA 1.859 57.981 56.048 0.122 0.000 1.334 62 H CB -0.649 29.313 29.762 0.332 0.000 1.385 62 H HN 0.320 nan 8.280 nan 0.000 0.504 63 G N 0.545 109.358 108.800 0.022 0.000 2.469 63 G HA2 -0.372 3.592 3.960 0.007 0.000 0.219 63 G HA3 -0.372 3.592 3.960 0.007 0.000 0.219 63 G C 1.734 176.615 174.900 -0.031 0.000 1.150 63 G CA 0.981 46.060 45.100 -0.036 0.000 0.763 63 G HN 0.475 nan 8.290 nan 0.000 0.561 64 K N 0.458 120.855 120.400 -0.005 0.000 2.057 64 K HA -0.070 4.254 4.320 0.007 0.000 0.207 64 K C 2.476 179.094 176.600 0.031 0.000 1.049 64 K CA 1.342 57.641 56.287 0.021 0.000 0.931 64 K CB -0.155 32.356 32.500 0.019 0.000 0.714 64 K HN 0.233 nan 8.250 nan 0.000 0.440 65 K N 0.072 120.471 120.400 -0.001 0.000 2.097 65 K HA -0.082 4.242 4.320 0.007 0.000 0.205 65 K C 1.958 178.568 176.600 0.016 0.000 1.050 65 K CA 1.169 57.465 56.287 0.016 0.000 0.938 65 K CB 0.065 32.579 32.500 0.022 0.000 0.718 65 K HN -0.016 nan 8.250 nan 0.000 0.442 66 V N 1.379 121.250 119.914 -0.072 0.000 2.358 66 V HA -0.223 3.902 4.120 0.007 0.000 0.246 66 V C 2.116 178.286 176.094 0.127 0.000 1.047 66 V CA 1.369 63.667 62.300 -0.004 0.000 1.035 66 V CB -0.304 31.473 31.823 -0.078 0.000 0.658 66 V HN 0.236 nan 8.190 nan 0.000 0.452 67 L N 0.138 121.439 121.223 0.129 0.000 2.141 67 L HA -0.142 4.202 4.340 0.007 0.000 0.209 67 L C 2.069 179.143 176.870 0.340 0.000 1.094 67 L CA 1.866 56.858 54.840 0.254 0.000 0.763 67 L CB -0.756 41.436 42.059 0.222 0.000 0.908 67 L HN 0.303 nan 8.230 nan 0.000 0.437 68 D N -1.294 119.241 120.400 0.225 0.000 2.123 68 D HA -0.205 4.439 4.640 0.007 0.000 0.196 68 D C 2.357 178.785 176.300 0.213 0.000 0.992 68 D CA 1.512 55.634 54.000 0.203 0.000 0.833 68 D CB -0.187 40.690 40.800 0.128 0.000 0.954 68 D HN 0.313 nan 8.370 nan 0.000 0.455 69 S N -0.721 115.109 115.700 0.216 0.000 2.356 69 S HA -0.170 4.304 4.470 0.007 0.000 0.223 69 S C 1.807 176.613 174.600 0.344 0.000 1.032 69 S CA 0.686 59.031 58.200 0.242 0.000 1.005 69 S CB -0.449 62.927 63.200 0.294 0.000 0.867 69 S HN 0.250 nan 8.310 nan 0.000 0.449 70 F N 2.111 122.190 119.950 0.216 0.000 2.095 70 F HA -0.105 4.424 4.527 0.004 0.000 0.298 70 F C 2.488 178.354 175.800 0.111 0.000 1.104 70 F CA 1.920 60.022 58.000 0.170 0.000 1.232 70 F CB -0.764 38.292 39.000 0.095 0.000 0.987 70 F HN 0.167 nan 8.300 nan 0.000 0.475 71 S N 0.233 116.098 115.700 0.274 0.000 2.370 71 S HA -0.263 4.211 4.470 0.007 0.000 0.226 71 S C 1.752 176.374 174.600 0.037 0.000 1.033 71 S CA 1.476 59.790 58.200 0.189 0.000 1.011 71 S CB -0.759 62.726 63.200 0.475 0.000 0.852 71 S HN 0.532 nan 8.310 nan 0.000 0.457 72 N N 1.516 120.261 118.700 0.076 0.000 2.069 72 N HA -0.100 4.644 4.740 0.007 0.000 0.191 72 N C 1.813 177.339 175.510 0.026 0.000 1.031 72 N CA 1.783 54.865 53.050 0.052 0.000 0.852 72 N CB -0.948 37.548 38.487 0.014 0.000 1.018 72 N HN 0.342 nan 8.380 nan 0.000 0.423 73 G N 0.503 109.284 108.800 -0.033 0.000 2.505 73 G HA2 -0.269 3.695 3.960 0.007 0.000 0.220 73 G HA3 -0.269 3.695 3.960 0.007 0.000 0.220 73 G C 1.405 176.208 174.900 -0.161 0.000 1.145 73 G CA 1.063 46.160 45.100 -0.005 0.000 0.761 73 G HN 0.281 nan 8.290 nan 0.000 0.571 74 M N 0.126 119.515 119.600 -0.352 0.000 2.358 74 M HA 0.015 4.499 4.480 0.007 0.000 0.264 74 M C 2.022 178.172 176.300 -0.250 0.000 1.064 74 M CA 1.090 56.154 55.300 -0.393 0.000 1.093 74 M CB -0.432 31.860 32.600 -0.514 0.000 1.401 74 M HN 0.237 nan 8.290 nan 0.000 0.440 75 K N -0.925 119.325 120.400 -0.250 0.000 2.404 75 K HA 0.030 4.354 4.320 0.007 0.000 0.194 75 K C 0.108 176.281 176.600 -0.711 0.000 1.023 75 K CA 0.363 56.399 56.287 -0.419 0.000 1.094 75 K CB 0.427 32.661 32.500 -0.444 0.000 0.841 75 K HN 0.378 nan 8.250 nan 0.000 0.523 76 H N 0.170 119.175 119.070 -0.108 0.000 2.901 76 H HA 0.130 4.689 4.556 0.006 0.000 0.227 76 H C 0.738 176.012 175.328 -0.091 0.000 1.390 76 H CA -0.166 55.824 56.048 -0.097 0.000 1.120 76 H CB 0.244 29.936 29.762 -0.117 0.000 2.131 76 H HN 0.003 nan 8.280 nan 0.000 0.549 77 L N -0.194 121.003 121.223 -0.044 0.000 2.275 77 L HA -0.109 4.236 4.340 0.007 0.000 0.215 77 L C 1.446 178.298 176.870 -0.030 0.000 1.119 77 L CA 1.039 55.844 54.840 -0.058 0.000 0.790 77 L CB 0.098 42.092 42.059 -0.109 0.000 0.919 77 L HN 0.134 nan 8.230 nan 0.000 0.443 78 D N -0.685 119.705 120.400 -0.016 0.000 2.349 78 D HA -0.072 4.573 4.640 0.007 0.000 0.224 78 D C 0.336 176.633 176.300 -0.006 0.000 1.029 78 D CA 0.846 54.838 54.000 -0.013 0.000 0.879 78 D CB 0.198 40.991 40.800 -0.011 0.000 0.906 78 D HN 0.195 nan 8.370 nan 0.000 0.528 79 D N -0.298 120.105 120.400 0.006 0.000 3.100 79 D HA 0.106 4.751 4.640 0.007 0.000 0.350 79 D C 1.303 177.598 176.300 -0.008 0.000 1.310 79 D CA -0.148 53.844 54.000 -0.013 0.000 0.741 79 D CB -0.123 40.660 40.800 -0.029 0.000 1.248 79 D HN -0.080 nan 8.370 nan 0.000 0.527 80 L N 0.232 121.474 121.223 0.030 0.000 2.093 80 L HA -0.072 4.272 4.340 0.007 0.000 0.208 80 L C 2.541 179.487 176.870 0.128 0.000 1.085 80 L CA 0.866 55.782 54.840 0.128 0.000 0.755 80 L CB -0.275 41.861 42.059 0.128 0.000 0.904 80 L HN 0.201 nan 8.230 nan 0.000 0.435 81 K N 0.690 121.099 120.400 0.016 0.000 2.015 81 K HA -0.221 4.103 4.320 0.007 0.000 0.216 81 K C 2.006 178.573 176.600 -0.055 0.000 1.052 81 K CA 2.023 58.276 56.287 -0.057 0.000 0.937 81 K CB -0.508 31.890 32.500 -0.170 0.000 0.719 81 K HN 0.339 nan 8.250 nan 0.000 0.446 82 G N -0.114 108.638 108.800 -0.080 0.000 2.422 82 G HA2 -0.212 3.752 3.960 0.007 0.000 0.218 82 G HA3 -0.212 3.752 3.960 0.007 0.000 0.218 82 G C 1.427 176.241 174.900 -0.145 0.000 1.146 82 G CA 1.366 46.406 45.100 -0.099 0.000 0.769 82 G HN 0.415 nan 8.290 nan 0.000 0.547 83 T N 0.713 115.145 114.554 -0.202 0.000 2.788 83 T HA -0.064 4.290 4.350 0.007 0.000 0.268 83 T C 1.585 175.971 174.700 -0.523 0.000 1.044 83 T CA 0.932 62.785 62.100 -0.412 0.000 1.139 83 T CB -0.251 68.306 68.868 -0.519 0.000 0.867 83 T HN 0.272 nan 8.240 nan 0.000 0.454 84 F N 0.354 120.248 119.950 -0.094 0.000 2.653 84 F HA 0.550 5.083 4.527 0.009 0.000 0.304 84 F C 2.021 177.781 175.800 -0.066 0.000 1.092 84 F CA -0.663 57.283 58.000 -0.090 0.000 1.279 84 F CB -0.377 38.544 39.000 -0.131 0.000 1.044 84 F HN 0.067 nan 8.300 nan 0.000 0.564 85 A N 0.649 123.500 122.820 0.052 0.000 1.883 85 A HA -0.154 4.171 4.320 0.007 0.000 0.217 85 A C 2.494 180.113 177.584 0.059 0.000 1.186 85 A CA 2.104 54.171 52.037 0.051 0.000 0.624 85 A CB -1.100 17.907 19.000 0.011 0.000 0.822 85 A HN 0.309 nan 8.150 nan 0.000 0.444 86 A N -0.560 122.278 122.820 0.030 0.000 1.902 86 A HA -0.031 4.293 4.320 0.007 0.000 0.217 86 A C 2.182 179.816 177.584 0.082 0.000 1.181 86 A CA 1.527 53.587 52.037 0.039 0.000 0.623 86 A CB -0.619 18.386 19.000 0.008 0.000 0.818 86 A HN 0.471 nan 8.150 nan 0.000 0.443 87 L N -0.669 120.627 121.223 0.121 0.000 2.141 87 L HA -0.144 4.200 4.340 0.007 0.000 0.209 87 L C 2.897 179.920 176.870 0.254 0.000 1.094 87 L CA 1.272 56.248 54.840 0.228 0.000 0.763 87 L CB -0.333 41.902 42.059 0.293 0.000 0.908 87 L HN 0.509 nan 8.230 nan 0.000 0.437 88 S N 0.176 115.954 115.700 0.130 0.000 2.353 88 S HA -0.283 4.191 4.470 0.007 0.000 0.222 88 S C 1.964 176.650 174.600 0.143 0.000 1.035 88 S CA 1.956 60.206 58.200 0.083 0.000 1.025 88 S CB -0.107 63.140 63.200 0.079 0.000 0.902 88 S HN 0.571 nan 8.310 nan 0.000 0.440 89 E N 0.414 120.684 120.200 0.117 0.000 2.077 89 E HA -0.158 4.196 4.350 0.007 0.000 0.193 89 E C 2.023 178.672 176.600 0.083 0.000 0.989 89 E CA 1.456 57.914 56.400 0.096 0.000 0.800 89 E CB -0.631 29.110 29.700 0.069 0.000 0.746 89 E HN 0.466 nan 8.360 nan 0.000 0.452 90 L N 0.398 121.668 121.223 0.079 0.000 1.989 90 L HA -0.185 4.159 4.340 0.007 0.000 0.211 90 L C 2.050 178.900 176.870 -0.034 0.000 1.071 90 L CA 2.374 57.216 54.840 0.003 0.000 0.749 90 L CB -0.782 41.263 42.059 -0.023 0.000 0.890 90 L HN 0.262 nan 8.230 nan 0.000 0.431 91 H N -1.976 117.111 119.070 0.028 0.000 2.326 91 H HA -0.093 4.468 4.556 0.009 0.000 0.301 91 H C 2.292 177.665 175.328 0.075 0.000 1.081 91 H CA 2.060 58.142 56.048 0.056 0.000 1.334 91 H CB -0.509 29.346 29.762 0.155 0.000 1.385 91 H HN 0.412 nan 8.280 nan 0.000 0.504 92 C N 0.237 119.695 119.300 0.264 0.000 2.508 92 C HA -0.068 4.396 4.460 0.007 0.000 0.280 92 C C 2.190 177.287 174.990 0.177 0.000 1.262 92 C CA 0.920 60.089 59.018 0.251 0.000 1.706 92 C CB -0.207 27.718 27.740 0.308 0.000 2.078 92 C HN 0.638 nan 8.230 nan 0.000 0.480 93 D N 0.393 120.858 120.400 0.109 0.000 2.216 93 D HA -0.036 4.609 4.640 0.007 0.000 0.208 93 D C 2.098 178.364 176.300 -0.057 0.000 0.960 93 D CA 0.936 54.981 54.000 0.075 0.000 0.861 93 D CB -0.284 40.556 40.800 0.068 0.000 0.985 93 D HN 0.546 nan 8.370 nan 0.000 0.493 94 K N 0.135 120.445 120.400 -0.149 0.000 2.168 94 K HA 0.193 4.517 4.320 0.007 0.000 0.201 94 K C 2.070 178.328 176.600 -0.569 0.000 1.049 94 K CA 0.217 56.336 56.287 -0.281 0.000 0.974 94 K CB 0.405 32.821 32.500 -0.140 0.000 0.792 94 K HN 0.040 nan 8.250 nan 0.000 0.463 95 L N 0.352 121.337 121.223 -0.397 0.000 2.529 95 L HA 0.084 4.428 4.340 0.007 0.000 0.223 95 L C -0.255 176.531 176.870 -0.139 0.000 1.113 95 L CA 0.069 54.729 54.840 -0.300 0.000 0.861 95 L CB -0.357 41.548 42.059 -0.257 0.000 1.012 95 L HN 0.339 nan 8.230 nan 0.000 0.461 96 H N -1.541 117.603 119.070 0.122 0.000 2.839 96 H HA -0.105 4.455 4.556 0.007 0.000 0.298 96 H C -0.119 175.337 175.328 0.212 0.000 1.224 96 H CA 0.164 56.321 56.048 0.181 0.000 1.144 96 H CB -2.290 27.587 29.762 0.192 0.000 1.372 96 H HN 0.076 nan 8.280 nan 0.000 0.408 97 V N 1.520 121.472 119.914 0.063 0.000 2.432 97 V HA 0.036 4.160 4.120 0.007 0.000 0.271 97 V C 1.200 177.183 176.094 -0.186 0.000 1.046 97 V CA -0.395 61.772 62.300 -0.222 0.000 0.945 97 V CB 1.833 33.398 31.823 -0.430 0.000 0.992 97 V HN 0.313 nan 8.190 nan 0.000 0.471 98 D N 6.817 127.151 120.400 -0.110 0.000 2.425 98 D HA 0.081 4.726 4.640 0.007 0.000 0.247 98 D C -1.647 174.277 176.300 -0.627 0.000 1.147 98 D CA -1.309 52.549 54.000 -0.237 0.000 0.879 98 D CB 2.103 42.859 40.800 -0.072 0.000 1.179 98 D HN 0.255 nan 8.370 nan 0.000 0.456 99 P HA -0.131 nan 4.420 nan 0.000 0.221 99 P C 0.929 177.866 177.300 -0.606 0.000 1.145 99 P CA 0.762 63.270 63.100 -0.985 0.000 0.795 99 P CB 0.293 31.590 31.700 -0.671 0.000 0.775 100 E N 0.200 120.186 120.200 -0.357 0.000 2.171 100 E HA -0.206 4.148 4.350 0.007 0.000 0.197 100 E C 1.691 178.178 176.600 -0.189 0.000 0.997 100 E CA 1.360 57.648 56.400 -0.187 0.000 0.810 100 E CB -0.832 28.808 29.700 -0.100 0.000 0.738 100 E HN 0.202 nan 8.360 nan 0.000 0.467 101 N N -0.411 118.122 118.700 -0.278 0.000 2.309 101 N HA -0.133 4.611 4.740 0.007 0.000 0.182 101 N C 1.348 176.780 175.510 -0.130 0.000 1.018 101 N CA 0.885 53.823 53.050 -0.187 0.000 0.876 101 N CB -0.259 38.153 38.487 -0.124 0.000 0.972 101 N HN 0.235 nan 8.380 nan 0.000 0.434 102 F N 1.839 121.724 119.950 -0.107 0.000 2.171 102 F HA -0.015 4.514 4.527 0.004 0.000 0.300 102 F C 2.283 178.023 175.800 -0.101 0.000 1.090 102 F CA 0.567 58.489 58.000 -0.131 0.000 1.293 102 F CB -0.606 38.290 39.000 -0.174 0.000 1.013 102 F HN -0.045 nan 8.300 nan 0.000 0.486 103 K N 0.279 120.722 120.400 0.072 0.000 2.057 103 K HA -0.108 4.216 4.320 0.007 0.000 0.206 103 K C 2.143 178.736 176.600 -0.012 0.000 1.050 103 K CA 1.132 57.435 56.287 0.027 0.000 0.935 103 K CB -0.497 32.007 32.500 0.007 0.000 0.715 103 K HN 0.249 nan 8.250 nan 0.000 0.439 104 L N 0.663 121.836 121.223 -0.082 0.000 2.012 104 L HA -0.225 4.119 4.340 0.007 0.000 0.210 104 L C 2.466 179.287 176.870 -0.082 0.000 1.073 104 L CA 0.744 55.470 54.840 -0.191 0.000 0.748 104 L CB -0.478 41.291 42.059 -0.484 0.000 0.891 104 L HN 0.183 nan 8.230 nan 0.000 0.431 105 L N 0.338 121.540 121.223 -0.035 0.000 2.046 105 L HA -0.086 4.258 4.340 0.007 0.000 0.208 105 L C 2.385 179.258 176.870 0.006 0.000 1.077 105 L CA 2.136 56.984 54.840 0.013 0.000 0.747 105 L CB -1.174 40.914 42.059 0.049 0.000 0.896 105 L HN 0.157 nan 8.230 nan 0.000 0.432 106 G N -0.924 107.884 108.800 0.014 0.000 2.440 106 G HA2 -0.332 3.632 3.960 0.007 0.000 0.218 106 G HA3 -0.332 3.632 3.960 0.007 0.000 0.218 106 G C 1.469 176.386 174.900 0.029 0.000 1.154 106 G CA 1.088 46.197 45.100 0.014 0.000 0.767 106 G HN 0.582 nan 8.290 nan 0.000 0.552 107 N N -0.237 118.489 118.700 0.043 0.000 2.188 107 N HA -0.071 4.673 4.740 0.007 0.000 0.184 107 N C 2.260 177.811 175.510 0.070 0.000 1.018 107 N CA 0.769 53.860 53.050 0.067 0.000 0.858 107 N CB -0.029 38.501 38.487 0.071 0.000 0.989 107 N HN 0.163 nan 8.380 nan 0.000 0.426 108 V N 1.670 121.626 119.914 0.070 0.000 2.332 108 V HA -0.213 3.911 4.120 0.007 0.000 0.248 108 V C 2.265 178.363 176.094 0.006 0.000 1.055 108 V CA 1.245 63.584 62.300 0.065 0.000 1.038 108 V CB -0.507 31.371 31.823 0.092 0.000 0.651 108 V HN 0.308 nan 8.190 nan 0.000 0.450 109 L N 0.076 121.282 121.223 -0.028 0.000 2.012 109 L HA -0.150 4.194 4.340 0.007 0.000 0.210 109 L C 2.365 179.191 176.870 -0.073 0.000 1.073 109 L CA 1.939 56.726 54.840 -0.089 0.000 0.748 109 L CB -0.630 41.307 42.059 -0.204 0.000 0.891 109 L HN 0.138 nan 8.230 nan 0.000 0.431 110 V N -1.255 118.659 119.914 0.001 0.000 2.343 110 V HA -0.282 3.842 4.120 0.007 0.000 0.247 110 V C 2.533 178.643 176.094 0.027 0.000 1.051 110 V CA 1.612 63.959 62.300 0.078 0.000 1.036 110 V CB -0.494 31.448 31.823 0.198 0.000 0.654 110 V HN 0.361 nan 8.190 nan 0.000 0.451 111 V N -0.271 119.660 119.914 0.029 0.000 2.287 111 V HA -0.238 3.886 4.120 0.007 0.000 0.248 111 V C 2.422 178.473 176.094 -0.072 0.000 1.053 111 V CA 2.032 64.337 62.300 0.009 0.000 1.027 111 V CB -0.438 31.399 31.823 0.023 0.000 0.646 111 V HN 0.417 nan 8.190 nan 0.000 0.447 112 V N -0.189 119.669 119.914 -0.095 0.000 2.343 112 V HA -0.274 3.850 4.120 0.007 0.000 0.247 112 V C 2.308 178.261 176.094 -0.235 0.000 1.051 112 V CA 2.045 64.258 62.300 -0.144 0.000 1.036 112 V CB -0.599 31.157 31.823 -0.111 0.000 0.654 112 V HN 0.449 nan 8.190 nan 0.000 0.451 113 L N 0.158 121.216 121.223 -0.274 0.000 2.042 113 L HA -0.188 4.156 4.340 0.007 0.000 0.210 113 L C 2.761 179.260 176.870 -0.619 0.000 1.076 113 L CA 1.685 56.281 54.840 -0.406 0.000 0.749 113 L CB -0.888 40.730 42.059 -0.737 0.000 0.893 113 L HN 0.368 nan 8.230 nan 0.000 0.432 114 A N -0.155 122.305 122.820 -0.600 0.000 1.902 114 A HA -0.240 4.084 4.320 0.007 0.000 0.217 114 A C 2.466 179.980 177.584 -0.117 0.000 1.181 114 A CA 1.714 53.637 52.037 -0.190 0.000 0.623 114 A CB -0.569 18.503 19.000 0.119 0.000 0.818 114 A HN 0.323 nan 8.150 nan 0.000 0.443 115 R N -0.424 119.977 120.500 -0.165 0.000 2.092 115 R HA -0.075 4.269 4.340 0.007 0.000 0.231 115 R C 1.677 177.832 176.300 -0.241 0.000 1.119 115 R CA 1.439 57.447 56.100 -0.152 0.000 0.970 115 R CB -0.228 29.984 30.300 -0.146 0.000 0.864 115 R HN 0.578 nan 8.270 nan 0.000 0.440 116 N N -0.702 117.731 118.700 -0.445 0.000 2.376 116 N HA -0.068 4.676 4.740 0.007 0.000 0.177 116 N C 0.547 175.597 175.510 -0.766 0.000 1.024 116 N CA 0.945 53.526 53.050 -0.782 0.000 0.893 116 N CB 0.264 37.923 38.487 -1.380 0.000 0.980 116 N HN 0.205 nan 8.380 nan 0.000 0.439 117 F N 0.075 119.997 119.950 -0.047 0.000 2.688 117 F HA 0.291 4.821 4.527 0.004 0.000 0.310 117 F C 1.629 177.501 175.800 0.122 0.000 1.098 117 F CA -0.260 57.777 58.000 0.061 0.000 1.228 117 F CB 0.554 39.672 39.000 0.198 0.000 1.042 117 F HN -0.090 nan 8.300 nan 0.000 0.557 118 G N 2.364 111.276 108.800 0.187 0.000 2.574 118 G HA2 -0.429 3.535 3.960 0.007 0.000 0.282 118 G HA3 -0.429 3.535 3.960 0.007 0.000 0.282 118 G C 1.186 176.203 174.900 0.194 0.000 1.257 118 G CA 0.584 45.778 45.100 0.156 0.000 0.956 118 G HN 0.474 nan 8.290 nan 0.000 0.560 119 K N 0.499 120.989 120.400 0.149 0.000 2.283 119 K HA 0.032 4.356 4.320 0.007 0.000 0.202 119 K C 1.961 178.647 176.600 0.143 0.000 1.048 119 K CA 1.996 58.358 56.287 0.126 0.000 0.948 119 K CB -0.149 32.402 32.500 0.086 0.000 0.742 119 K HN 0.658 nan 8.250 nan 0.000 0.458 120 E N 0.280 120.599 120.200 0.200 0.000 2.265 120 E HA -0.133 4.221 4.350 0.007 0.000 0.196 120 E C -0.061 176.633 176.600 0.157 0.000 0.996 120 E CA 0.427 56.954 56.400 0.211 0.000 0.832 120 E CB -0.099 29.795 29.700 0.324 0.000 0.756 120 E HN 0.256 nan 8.360 nan 0.000 0.491 121 F N 3.004 122.955 119.950 0.002 0.000 2.661 121 F HA 0.027 4.562 4.527 0.012 0.000 0.356 121 F C 0.556 176.311 175.800 -0.074 0.000 1.244 121 F CA -0.398 57.513 58.000 -0.149 0.000 1.290 121 F CB -0.478 38.489 39.000 -0.055 0.000 1.677 121 F HN -0.224 nan 8.300 nan 0.000 0.649 122 T N 1.763 116.186 114.554 -0.219 0.000 2.788 122 T HA 0.232 4.587 4.350 0.007 0.000 0.287 122 T C -1.560 172.990 174.700 -0.249 0.000 1.007 122 T CA -1.529 60.479 62.100 -0.154 0.000 1.005 122 T CB 1.117 69.927 68.868 -0.097 0.000 1.012 122 T HN 0.156 nan 8.240 nan 0.000 0.530 123 P HA -0.096 nan 4.420 nan 0.000 0.216 123 P C 1.688 178.897 177.300 -0.152 0.000 1.150 123 P CA 0.530 63.550 63.100 -0.133 0.000 0.843 123 P CB -0.154 31.506 31.700 -0.067 0.000 0.787 124 V N -0.793 119.043 119.914 -0.129 0.000 2.307 124 V HA -0.198 3.926 4.120 0.007 0.000 0.245 124 V C 2.341 178.347 176.094 -0.147 0.000 1.045 124 V CA 1.510 63.745 62.300 -0.108 0.000 1.024 124 V CB -1.157 30.623 31.823 -0.072 0.000 0.651 124 V HN 0.058 nan 8.190 nan 0.000 0.449 125 L N 0.021 121.117 121.223 -0.213 0.000 2.056 125 L HA -0.171 4.173 4.340 0.007 0.000 0.207 125 L C 2.497 179.191 176.870 -0.294 0.000 1.078 125 L CA 2.023 56.726 54.840 -0.229 0.000 0.749 125 L CB -0.883 40.985 42.059 -0.317 0.000 0.901 125 L HN 0.370 nan 8.230 nan 0.000 0.433 126 Q N -0.530 118.873 119.800 -0.661 0.000 2.096 126 Q HA -0.237 4.107 4.340 0.007 0.000 0.204 126 Q C 2.038 177.962 176.000 -0.127 0.000 0.982 126 Q CA 1.972 57.394 55.803 -0.635 0.000 0.850 126 Q CB -0.150 28.194 28.738 -0.657 0.000 0.901 126 Q HN 0.644 nan 8.270 nan 0.000 0.422 127 A N 1.010 123.760 122.820 -0.117 0.000 1.933 127 A HA -0.192 4.132 4.320 0.007 0.000 0.218 127 A C 1.611 179.179 177.584 -0.027 0.000 1.175 127 A CA 1.680 53.691 52.037 -0.044 0.000 0.628 127 A CB -0.437 18.532 19.000 -0.051 0.000 0.814 127 A HN 0.438 nan 8.150 nan 0.000 0.444 128 D N -0.670 119.696 120.400 -0.056 0.000 2.117 128 D HA -0.118 4.526 4.640 0.007 0.000 0.197 128 D C 1.512 177.734 176.300 -0.130 0.000 0.987 128 D CA 1.094 55.028 54.000 -0.110 0.000 0.829 128 D CB -0.482 40.215 40.800 -0.172 0.000 0.961 128 D HN 0.493 nan 8.370 nan 0.000 0.460 129 F N 1.263 121.209 119.950 -0.007 0.000 2.216 129 F HA -0.118 4.409 4.527 0.001 0.000 0.300 129 F C 2.550 178.405 175.800 0.091 0.000 1.085 129 F CA 0.764 58.822 58.000 0.095 0.000 1.326 129 F CB -0.087 39.052 39.000 0.232 0.000 1.027 129 F HN -0.121 nan 8.300 nan 0.000 0.497 130 Q N 0.639 120.555 119.800 0.193 0.000 2.124 130 Q HA -0.193 4.151 4.340 0.007 0.000 0.202 130 Q C 2.134 178.175 176.000 0.068 0.000 0.977 130 Q CA 1.375 57.251 55.803 0.122 0.000 0.850 130 Q CB -0.453 28.331 28.738 0.077 0.000 0.901 130 Q HN 0.449 nan 8.270 nan 0.000 0.429 131 K N -0.036 120.376 120.400 0.021 0.000 2.057 131 K HA -0.084 4.240 4.320 0.007 0.000 0.207 131 K C 2.228 178.817 176.600 -0.018 0.000 1.049 131 K CA 1.206 57.485 56.287 -0.013 0.000 0.931 131 K CB -0.080 32.392 32.500 -0.048 0.000 0.714 131 K HN -0.003 nan 8.250 nan 0.000 0.440 132 V N 1.500 121.395 119.914 -0.032 0.000 2.261 132 V HA -0.230 3.894 4.120 0.007 0.000 0.246 132 V C 2.429 178.558 176.094 0.059 0.000 1.047 132 V CA 1.990 64.264 62.300 -0.043 0.000 1.015 132 V CB -0.572 31.178 31.823 -0.122 0.000 0.642 132 V HN 0.246 nan 8.190 nan 0.000 0.446 133 V N -0.731 119.286 119.914 0.172 0.000 2.515 133 V HA -0.096 4.028 4.120 0.007 0.000 0.250 133 V C 2.458 178.590 176.094 0.062 0.000 1.058 133 V CA 1.788 64.192 62.300 0.173 0.000 1.064 133 V CB -1.337 30.591 31.823 0.175 0.000 0.675 133 V HN 0.382 nan 8.190 nan 0.000 0.461 134 A N 1.423 124.272 122.820 0.049 0.000 1.933 134 A HA 0.069 4.393 4.320 0.007 0.000 0.218 134 A C 2.382 179.966 177.584 -0.000 0.000 1.175 134 A CA 1.933 53.986 52.037 0.026 0.000 0.628 134 A CB -1.450 17.565 19.000 0.026 0.000 0.814 134 A HN 0.690 nan 8.150 nan 0.000 0.444 135 G N -0.516 108.275 108.800 -0.015 0.000 2.404 135 G HA2 -0.096 3.869 3.960 0.007 0.000 0.215 135 G HA3 -0.096 3.869 3.960 0.007 0.000 0.215 135 G C 1.515 176.363 174.900 -0.088 0.000 1.174 135 G CA 1.213 46.293 45.100 -0.034 0.000 0.780 135 G HN 0.304 nan 8.290 nan 0.000 0.537 136 V N 1.680 121.508 119.914 -0.143 0.000 2.287 136 V HA -0.164 3.960 4.120 0.007 0.000 0.248 136 V C 3.347 179.198 176.094 -0.404 0.000 1.053 136 V CA 2.124 64.189 62.300 -0.391 0.000 1.027 136 V CB -0.947 30.654 31.823 -0.369 0.000 0.646 136 V HN 0.475 nan 8.190 nan 0.000 0.447 137 A N 0.041 122.745 122.820 -0.194 0.000 1.902 137 A HA -0.280 4.044 4.320 0.007 0.000 0.217 137 A C 2.225 179.785 177.584 -0.040 0.000 1.181 137 A CA 2.071 54.046 52.037 -0.104 0.000 0.623 137 A CB -0.842 18.184 19.000 0.043 0.000 0.818 137 A HN 0.629 nan 8.150 nan 0.000 0.443 138 N N 0.308 119.004 118.700 -0.006 0.000 2.120 138 N HA -0.150 4.594 4.740 0.007 0.000 0.188 138 N C 1.936 177.488 175.510 0.070 0.000 1.024 138 N CA 1.433 54.526 53.050 0.072 0.000 0.852 138 N CB -0.205 38.324 38.487 0.071 0.000 1.003 138 N HN 0.378 nan 8.380 nan 0.000 0.424 139 A N 1.408 124.210 122.820 -0.029 0.000 1.933 139 A HA -0.058 4.266 4.320 0.007 0.000 0.218 139 A C 2.375 179.926 177.584 -0.054 0.000 1.175 139 A CA 0.804 52.834 52.037 -0.012 0.000 0.628 139 A CB -0.607 18.401 19.000 0.014 0.000 0.814 139 A HN 0.326 nan 8.150 nan 0.000 0.444 140 L N -1.015 120.032 121.223 -0.294 0.000 2.109 140 L HA -0.110 4.235 4.340 0.007 0.000 0.207 140 L C 2.918 179.659 176.870 -0.215 0.000 1.086 140 L CA 0.893 55.432 54.840 -0.501 0.000 0.760 140 L CB -0.340 40.927 42.059 -1.321 0.000 0.910 140 L HN 0.420 nan 8.230 nan 0.000 0.437 141 A N -1.330 121.494 122.820 0.006 0.000 2.119 141 A HA -0.225 4.099 4.320 0.007 0.000 0.217 141 A C 1.901 179.421 177.584 -0.107 0.000 1.153 141 A CA 0.967 53.061 52.037 0.096 0.000 0.692 141 A CB -0.741 18.352 19.000 0.156 0.000 0.799 141 A HN 0.454 nan 8.150 nan 0.000 0.458 142 H N 0.442 119.468 119.070 -0.073 0.000 2.362 142 H HA -0.135 4.424 4.556 0.006 0.000 0.294 142 H C 1.742 177.005 175.328 -0.109 0.000 1.113 142 H CA 2.020 58.033 56.048 -0.058 0.000 1.253 142 H CB 0.087 29.880 29.762 0.052 0.000 1.363 142 H HN 0.240 nan 8.280 nan 0.000 0.494 143 R N -0.369 120.135 120.500 0.007 0.000 2.369 143 R HA -0.102 4.242 4.340 0.007 0.000 0.200 143 R C 1.112 177.414 176.300 0.004 0.000 1.046 143 R CA 0.522 56.631 56.100 0.015 0.000 1.057 143 R CB -0.599 29.757 30.300 0.094 0.000 0.888 143 R HN 0.580 nan 8.270 nan 0.000 0.474 144 Y N -0.454 119.639 120.300 -0.345 0.000 2.448 144 Y HA -0.026 4.529 4.550 0.008 0.000 0.289 144 Y C 0.899 176.647 175.900 -0.254 0.000 1.114 144 Y CA 0.299 58.210 58.100 -0.315 0.000 1.235 144 Y CB 0.480 38.705 38.460 -0.391 0.000 1.045 144 Y HN 0.105 nan 8.280 nan 0.000 0.554 145 H N 0.000 119.059 119.070 -0.018 0.000 2.539 145 H HA 0.000 4.560 4.556 0.007 0.000 0.296 145 H CA 0.000 55.974 56.048 -0.123 0.000 1.023 145 H CB 0.000 29.677 29.762 -0.141 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496